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 1pf9_1_I 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 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 A N 3.441 126.259 122.820 -0.003 0.000 2.440 3 A HA 0.605 4.925 4.320 0.000 0.000 0.251 3 A C 0.366 177.949 177.584 -0.002 0.000 1.089 3 A CA 0.047 52.086 52.037 0.002 0.000 0.779 3 A CB 0.198 19.203 19.000 0.008 0.000 1.022 3 A HN 0.633 nan 8.150 nan 0.000 0.492 4 K N 1.415 121.816 120.400 0.002 0.000 2.139 4 K HA 0.426 4.747 4.320 0.000 0.000 0.243 4 K C -1.202 175.412 176.600 0.023 0.000 0.983 4 K CA -0.697 55.587 56.287 -0.005 0.000 0.890 4 K CB 1.304 33.796 32.500 -0.014 0.000 1.090 4 K HN 0.687 nan 8.250 nan 0.000 0.445 5 D N 1.078 121.496 120.400 0.031 0.000 2.381 5 D HA 0.277 4.917 4.640 0.000 0.000 0.235 5 D C -1.262 175.159 176.300 0.201 0.000 1.068 5 D CA -0.613 53.459 54.000 0.121 0.000 0.832 5 D CB 1.110 42.007 40.800 0.162 0.000 1.101 5 D HN 0.088 nan 8.370 nan 0.000 0.515 6 V N 4.215 124.214 119.914 0.142 0.000 2.398 6 V HA 0.453 4.573 4.120 0.000 0.000 0.286 6 V C 0.304 176.357 176.094 -0.069 0.000 1.026 6 V CA -0.758 61.555 62.300 0.022 0.000 0.868 6 V CB 1.521 33.307 31.823 -0.061 0.000 0.982 6 V HN 0.375 nan 8.190 nan 0.000 0.443 7 K N 3.247 123.527 120.400 -0.200 0.000 2.259 7 K HA 0.736 5.056 4.320 0.000 0.000 0.252 7 K C -1.515 174.818 176.600 -0.445 0.000 0.936 7 K CA -0.420 55.671 56.287 -0.326 0.000 0.810 7 K CB 1.851 33.967 32.500 -0.639 0.000 1.143 7 K HN 0.494 nan 8.250 nan 0.000 0.427 8 F N 0.532 120.442 119.950 -0.067 0.000 2.538 8 F HA 0.373 4.900 4.527 0.000 0.000 0.325 8 F C 1.373 177.148 175.800 -0.042 0.000 1.066 8 F CA 0.216 58.196 58.000 -0.034 0.000 0.946 8 F CB 1.808 40.795 39.000 -0.020 0.000 1.199 8 F HN 0.811 nan 8.300 nan 0.000 0.473 9 G N 2.062 110.980 108.800 0.198 0.000 2.693 9 G HA2 -0.506 3.454 3.960 0.000 0.000 0.354 9 G HA3 -0.506 3.454 3.960 0.000 0.000 0.354 9 G C 1.237 176.163 174.900 0.043 0.000 1.207 9 G CA 1.595 46.757 45.100 0.103 0.000 0.958 9 G HN 0.681 nan 8.290 nan 0.000 0.560 10 N N 1.090 119.809 118.700 0.031 0.000 2.039 10 N HA -0.021 4.719 4.740 0.000 0.000 0.193 10 N C 1.914 177.411 175.510 -0.023 0.000 1.044 10 N CA 1.829 54.881 53.050 0.004 0.000 0.847 10 N CB -0.377 38.112 38.487 0.003 0.000 1.030 10 N HN 0.547 nan 8.380 nan 0.000 0.422 11 D N 0.533 120.913 120.400 -0.035 0.000 2.177 11 D HA -0.261 4.379 4.640 0.000 0.000 0.189 11 D C 1.815 178.027 176.300 -0.146 0.000 1.002 11 D CA 1.772 55.715 54.000 -0.095 0.000 0.845 11 D CB -0.949 39.783 40.800 -0.113 0.000 0.960 11 D HN 0.339 nan 8.370 nan 0.000 0.447 12 A N 0.979 123.712 122.820 -0.145 0.000 1.915 12 A HA -0.305 4.015 4.320 0.000 0.000 0.220 12 A C 2.214 179.752 177.584 -0.076 0.000 1.198 12 A CA 2.383 54.329 52.037 -0.152 0.000 0.647 12 A CB -0.652 18.296 19.000 -0.087 0.000 0.825 12 A HN 0.220 nan 8.150 nan 0.000 0.456 13 R N -1.213 119.264 120.500 -0.038 0.000 2.090 13 R HA 0.010 4.351 4.340 0.000 0.000 0.228 13 R C 2.102 178.393 176.300 -0.016 0.000 1.110 13 R CA 1.127 57.219 56.100 -0.013 0.000 0.973 13 R CB -0.529 29.770 30.300 -0.001 0.000 0.869 13 R HN 0.411 nan 8.270 nan 0.000 0.440 14 V N 1.762 121.659 119.914 -0.030 0.000 2.261 14 V HA -0.278 3.842 4.120 0.000 0.000 0.246 14 V C 2.246 178.327 176.094 -0.022 0.000 1.047 14 V CA 1.689 63.974 62.300 -0.025 0.000 1.015 14 V CB -0.358 31.446 31.823 -0.032 0.000 0.642 14 V HN 0.187 nan 8.190 nan 0.000 0.446 15 K N -0.517 119.855 120.400 -0.047 0.000 2.059 15 K HA -0.200 4.120 4.320 0.000 0.000 0.212 15 K C 2.101 178.719 176.600 0.031 0.000 1.050 15 K CA 1.840 58.116 56.287 -0.018 0.000 0.927 15 K CB -0.728 31.726 32.500 -0.076 0.000 0.714 15 K HN 0.402 nan 8.250 nan 0.000 0.447 16 M N 0.012 119.629 119.600 0.029 0.000 2.108 16 M HA -0.212 4.268 4.480 0.000 0.000 0.261 16 M C 2.168 178.485 176.300 0.029 0.000 1.066 16 M CA 1.249 56.575 55.300 0.042 0.000 1.107 16 M CB -0.345 32.276 32.600 0.035 0.000 1.356 16 M HN 0.078 nan 8.290 nan 0.000 0.406 17 L N 0.514 121.747 121.223 0.017 0.000 1.994 17 L HA -0.182 4.158 4.340 0.000 0.000 0.208 17 L C 2.399 179.278 176.870 0.015 0.000 1.071 17 L CA 1.892 56.740 54.840 0.014 0.000 0.745 17 L CB -0.657 41.406 42.059 0.007 0.000 0.892 17 L HN 0.163 nan 8.230 nan 0.000 0.431 18 R N -0.330 120.179 120.500 0.015 0.000 2.083 18 R HA -0.135 4.205 4.340 0.000 0.000 0.237 18 R C 2.222 178.534 176.300 0.020 0.000 1.137 18 R CA 1.314 57.423 56.100 0.015 0.000 0.951 18 R CB -1.362 28.947 30.300 0.016 0.000 0.851 18 R HN 0.597 nan 8.270 nan 0.000 0.434 19 G N 1.237 110.055 108.800 0.029 0.000 2.631 19 G HA2 -0.343 3.617 3.960 0.000 0.000 0.219 19 G HA3 -0.343 3.617 3.960 0.000 0.000 0.219 19 G C 1.480 176.392 174.900 0.021 0.000 1.214 19 G CA 1.398 46.516 45.100 0.030 0.000 0.785 19 G HN 0.338 nan 8.290 nan 0.000 0.596 20 V N 0.875 120.802 119.914 0.021 0.000 2.407 20 V HA -0.205 3.915 4.120 0.000 0.000 0.248 20 V C 2.197 178.299 176.094 0.013 0.000 1.055 20 V CA 2.826 65.135 62.300 0.016 0.000 1.049 20 V CB -0.842 30.991 31.823 0.017 0.000 0.662 20 V HN 0.516 nan 8.190 nan 0.000 0.455 21 N N -0.094 118.613 118.700 0.013 0.000 2.104 21 N HA -0.162 4.578 4.740 0.000 0.000 0.190 21 N C 1.776 177.291 175.510 0.009 0.000 1.024 21 N CA 1.792 54.848 53.050 0.010 0.000 0.853 21 N CB -0.287 38.206 38.487 0.009 0.000 1.008 21 N HN 0.465 nan 8.380 nan 0.000 0.424 22 V N 1.506 121.426 119.914 0.010 0.000 2.358 22 V HA -0.186 3.934 4.120 0.000 0.000 0.246 22 V C 2.199 178.297 176.094 0.006 0.000 1.047 22 V CA 1.191 63.496 62.300 0.008 0.000 1.035 22 V CB -0.532 31.297 31.823 0.009 0.000 0.658 22 V HN 0.385 nan 8.190 nan 0.000 0.452 23 L N 0.132 121.359 121.223 0.006 0.000 1.956 23 L HA -0.246 4.094 4.340 0.000 0.000 0.216 23 L C 2.668 179.540 176.870 0.003 0.000 1.073 23 L CA 2.442 57.284 54.840 0.004 0.000 0.762 23 L CB -0.772 41.289 42.059 0.004 0.000 0.889 23 L HN 0.378 nan 8.230 nan 0.000 0.433 24 A N -0.475 122.348 122.820 0.005 0.000 1.908 24 A HA -0.276 4.044 4.320 0.000 0.000 0.218 24 A C 1.803 179.390 177.584 0.005 0.000 1.181 24 A CA 2.149 54.190 52.037 0.005 0.000 0.627 24 A CB -0.709 18.296 19.000 0.008 0.000 0.818 24 A HN 0.547 nan 8.150 nan 0.000 0.445 25 D N -0.279 120.124 120.400 0.005 0.000 2.219 25 D HA 0.015 4.655 4.640 0.000 0.000 0.205 25 D C 2.091 178.393 176.300 0.003 0.000 0.970 25 D CA 1.348 55.351 54.000 0.005 0.000 0.851 25 D CB -0.253 40.550 40.800 0.005 0.000 0.943 25 D HN 0.461 nan 8.370 nan 0.000 0.488 26 A N 0.143 122.964 122.820 0.003 0.000 1.935 26 A HA -0.015 4.305 4.320 0.000 0.000 0.214 26 A C 2.252 179.836 177.584 0.000 0.000 1.178 26 A CA 0.658 52.696 52.037 0.001 0.000 0.640 26 A CB -0.348 18.652 19.000 0.001 0.000 0.825 26 A HN 0.177 nan 8.150 nan 0.000 0.447 27 V N 0.876 120.790 119.914 -0.000 0.000 2.725 27 V HA -0.092 4.028 4.120 0.000 0.000 0.247 27 V C 2.305 178.398 176.094 -0.001 0.000 1.058 27 V CA 2.029 64.328 62.300 -0.002 0.000 1.080 27 V CB -0.378 31.442 31.823 -0.004 0.000 0.713 27 V HN 0.765 nan 8.190 nan 0.000 0.465 28 K N 0.629 121.030 120.400 0.002 0.000 2.366 28 K HA -0.025 4.295 4.320 0.000 0.000 0.198 28 K C 1.512 178.114 176.600 0.004 0.000 1.044 28 K CA 1.632 57.921 56.287 0.003 0.000 0.973 28 K CB -0.310 32.193 32.500 0.006 0.000 0.767 28 K HN 0.500 nan 8.250 nan 0.000 0.475 29 V N -0.402 119.514 119.914 0.003 0.000 3.380 29 V HA -0.032 4.088 4.120 0.000 0.000 0.268 29 V C 1.631 177.727 176.094 0.002 0.000 1.168 29 V CA 1.214 63.516 62.300 0.004 0.000 1.156 29 V CB -0.821 31.003 31.823 0.003 0.000 0.785 29 V HN 0.473 nan 8.190 nan 0.000 0.487 30 T N -3.013 111.542 114.554 0.001 0.000 3.105 30 T HA 0.245 4.595 4.350 0.000 0.000 0.253 30 T C 1.370 176.069 174.700 -0.002 0.000 1.047 30 T CA 0.494 62.593 62.100 -0.001 0.000 0.944 30 T CB 0.535 69.401 68.868 -0.003 0.000 1.016 30 T HN 0.349 nan 8.240 nan 0.000 0.544 31 L N 2.435 123.658 121.223 0.001 0.000 2.044 31 L HA 0.410 4.750 4.340 0.000 0.000 0.205 31 L C 1.554 178.423 176.870 -0.002 0.000 1.075 31 L CA 1.160 56.000 54.840 0.000 0.000 0.747 31 L CB -1.219 40.842 42.059 0.004 0.000 0.903 31 L HN 0.367 nan 8.230 nan 0.000 0.435 32 G N -0.566 108.234 108.800 0.001 0.000 2.661 32 G HA2 0.081 4.041 3.960 0.000 0.000 0.272 32 G HA3 0.081 4.041 3.960 0.000 0.000 0.272 32 G C -1.572 173.319 174.900 -0.015 0.000 1.296 32 G CA 0.131 45.228 45.100 -0.004 0.000 0.998 32 G HN 0.376 nan 8.290 nan 0.000 0.553 33 P HA 0.031 nan 4.420 nan 0.000 0.234 33 P C 0.359 177.643 177.300 -0.027 0.000 1.167 33 P CA 1.050 64.130 63.100 -0.033 0.000 0.763 33 P CB 0.354 32.022 31.700 -0.054 0.000 0.835 34 K N 0.502 120.890 120.400 -0.020 0.000 3.163 34 K HA 0.346 4.666 4.320 0.000 0.000 0.186 34 K C 0.643 177.240 176.600 -0.005 0.000 1.111 34 K CA -0.423 55.856 56.287 -0.013 0.000 0.918 34 K CB 0.916 33.409 32.500 -0.012 0.000 1.059 34 K HN -0.011 nan 8.250 nan 0.000 0.558 35 G N 0.822 109.619 108.800 -0.006 0.000 2.606 35 G HA2 0.187 4.147 3.960 0.000 0.000 0.252 35 G HA3 0.187 4.147 3.960 0.000 0.000 0.252 35 G C 0.043 174.942 174.900 -0.002 0.000 1.206 35 G CA -0.514 44.585 45.100 -0.002 0.000 0.861 35 G HN 0.178 nan 8.290 nan 0.000 0.561 36 R N -0.104 120.396 120.500 0.000 0.000 2.553 36 R HA 0.265 4.605 4.340 0.000 0.000 0.263 36 R C 0.191 176.490 176.300 -0.001 0.000 1.066 36 R CA -0.692 55.408 56.100 0.000 0.000 1.135 36 R CB 0.438 30.739 30.300 0.002 0.000 1.148 36 R HN 0.647 nan 8.270 nan 0.000 0.558 37 N N 0.021 118.720 118.700 -0.001 0.000 2.509 37 N HA 0.255 4.995 4.740 0.000 0.000 0.287 37 N C -0.599 174.911 175.510 -0.000 0.000 1.121 37 N CA -0.462 52.587 53.050 -0.001 0.000 0.977 37 N CB 1.706 40.193 38.487 -0.001 0.000 1.167 37 N HN 0.063 nan 8.380 nan 0.000 0.476 38 V N 1.611 121.524 119.914 -0.001 0.000 2.513 38 V HA 0.280 4.400 4.120 0.000 0.000 0.299 38 V C 0.092 176.186 176.094 -0.000 0.000 1.035 38 V CA -0.811 61.489 62.300 -0.001 0.000 0.889 38 V CB 2.042 33.865 31.823 -0.001 0.000 0.988 38 V HN 0.351 nan 8.190 nan 0.000 0.440 39 V N 5.920 125.834 119.914 -0.000 0.000 2.394 39 V HA 0.433 4.553 4.120 0.000 0.000 0.282 39 V C -0.575 175.519 176.094 -0.000 0.000 1.031 39 V CA -0.534 61.766 62.300 0.000 0.000 0.881 39 V CB 1.419 33.242 31.823 -0.000 0.000 0.982 39 V HN 0.498 nan 8.190 nan 0.000 0.451 40 L N 4.299 125.523 121.223 0.001 0.000 2.318 40 L HA 0.494 4.834 4.340 0.000 0.000 0.277 40 L C 0.029 176.901 176.870 0.003 0.000 1.008 40 L CA -0.321 54.520 54.840 0.001 0.000 0.846 40 L CB 0.962 43.022 42.059 0.003 0.000 1.220 40 L HN 0.584 nan 8.230 nan 0.000 0.423 41 D N 3.144 123.544 120.400 0.000 0.000 2.390 41 D HA 0.133 4.773 4.640 0.000 0.000 0.236 41 D C -0.121 176.183 176.300 0.006 0.000 1.189 41 D CA 0.573 54.572 54.000 -0.001 0.000 0.887 41 D CB 0.800 41.594 40.800 -0.010 0.000 1.198 41 D HN 0.254 nan 8.370 nan 0.000 0.444 42 K N 0.996 121.402 120.400 0.011 0.000 2.535 42 K HA 0.185 4.505 4.320 0.000 0.000 0.250 42 K C 0.723 177.340 176.600 0.029 0.000 0.948 42 K CA -0.479 55.830 56.287 0.036 0.000 0.796 42 K CB 1.283 33.813 32.500 0.051 0.000 1.216 42 K HN 0.380 nan 8.250 nan 0.000 0.432 43 S N 2.775 118.491 115.700 0.028 0.000 2.389 43 S HA -0.163 4.307 4.470 0.000 0.000 0.229 43 S C 0.670 175.144 174.600 -0.209 0.000 1.048 43 S CA 1.483 59.608 58.200 -0.125 0.000 1.117 43 S CB -0.365 62.731 63.200 -0.173 0.000 1.020 43 S HN 0.466 nan 8.310 nan 0.000 0.430 44 F N 1.194 121.143 119.950 -0.002 0.000 2.399 44 F HA 0.612 5.139 4.527 0.000 0.000 0.328 44 F C 1.251 177.049 175.800 -0.002 0.000 1.084 44 F CA -0.188 57.810 58.000 -0.002 0.000 1.053 44 F CB 0.234 39.233 39.000 -0.002 0.000 1.209 44 F HN 0.502 nan 8.300 nan 0.000 0.502 45 G N 0.485 109.383 108.800 0.163 0.000 2.698 45 G HA2 0.184 4.144 3.960 0.000 0.000 0.233 45 G HA3 0.184 4.144 3.960 0.000 0.000 0.233 45 G C -0.618 174.313 174.900 0.052 0.000 1.352 45 G CA -0.695 44.462 45.100 0.094 0.000 0.879 45 G HN 1.169 nan 8.290 nan 0.000 0.567 46 A N 1.102 123.946 122.820 0.039 0.000 2.351 46 A HA 0.782 5.102 4.320 0.000 0.000 0.257 46 A C -0.686 176.911 177.584 0.022 0.000 1.087 46 A CA 0.010 52.061 52.037 0.023 0.000 0.798 46 A CB -0.049 18.963 19.000 0.019 0.000 1.033 46 A HN 0.945 nan 8.150 nan 0.000 0.488 47 P HA 0.243 nan 4.420 nan 0.000 0.274 47 P C -0.374 176.933 177.300 0.012 0.000 1.260 47 P CA -0.053 63.054 63.100 0.011 0.000 0.793 47 P CB 0.342 32.044 31.700 0.004 0.000 1.048 48 T N 0.775 115.334 114.554 0.010 0.000 2.770 48 T HA 0.508 4.858 4.350 0.000 0.000 0.283 48 T C 0.121 174.824 174.700 0.005 0.000 0.988 48 T CA -0.342 61.763 62.100 0.008 0.000 0.957 48 T CB -0.098 68.776 68.868 0.009 0.000 0.930 48 T HN 0.158 nan 8.240 nan 0.000 0.443 49 I N 2.980 123.552 120.570 0.004 0.000 2.331 49 I HA 0.526 4.696 4.170 0.000 0.000 0.292 49 I C 0.535 176.652 176.117 0.001 0.000 0.998 49 I CA -0.472 60.829 61.300 0.002 0.000 1.267 49 I CB 1.580 39.581 38.000 0.001 0.000 1.386 49 I HN 0.432 nan 8.210 nan 0.000 0.476 50 T N 4.361 118.915 114.554 -0.000 0.000 2.894 50 T HA 0.354 4.704 4.350 0.000 0.000 0.309 50 T C 0.004 174.703 174.700 -0.002 0.000 1.208 50 T CA -0.604 61.495 62.100 -0.001 0.000 1.016 50 T CB 1.689 70.556 68.868 -0.001 0.000 1.192 50 T HN 0.664 nan 8.240 nan 0.000 0.491 51 K N 1.357 121.755 120.400 -0.003 0.000 2.414 51 K HA 0.187 4.507 4.320 0.000 0.000 0.204 51 K C -0.485 176.112 176.600 -0.005 0.000 1.026 51 K CA -0.226 56.058 56.287 -0.004 0.000 1.108 51 K CB 0.497 32.995 32.500 -0.005 0.000 0.855 51 K HN 0.377 nan 8.250 nan 0.000 0.517 52 D N 0.301 120.698 120.400 -0.005 0.000 2.456 52 D HA 0.097 4.737 4.640 0.000 0.000 0.219 52 D C 1.164 177.459 176.300 -0.008 0.000 1.126 52 D CA -0.266 53.730 54.000 -0.007 0.000 0.890 52 D CB 1.108 41.904 40.800 -0.006 0.000 1.025 52 D HN 0.213 nan 8.370 nan 0.000 0.511 53 G N 2.500 111.295 108.800 -0.009 0.000 2.550 53 G HA2 -0.274 3.686 3.960 0.000 0.000 0.222 53 G HA3 -0.274 3.686 3.960 0.000 0.000 0.222 53 G C 1.500 176.392 174.900 -0.013 0.000 1.113 53 G CA 0.875 45.969 45.100 -0.010 0.000 0.748 53 G HN 0.482 nan 8.290 nan 0.000 0.585 54 V N 0.416 120.320 119.914 -0.015 0.000 2.453 54 V HA -0.133 3.987 4.120 0.000 0.000 0.247 54 V C 3.061 179.146 176.094 -0.015 0.000 1.048 54 V CA 2.112 64.401 62.300 -0.019 0.000 1.049 54 V CB -0.190 31.620 31.823 -0.022 0.000 0.672 54 V HN 0.383 nan 8.190 nan 0.000 0.457 55 S N -0.242 115.451 115.700 -0.011 0.000 2.355 55 S HA -0.155 4.315 4.470 0.000 0.000 0.222 55 S C 2.007 176.603 174.600 -0.007 0.000 1.031 55 S CA 1.504 59.699 58.200 -0.008 0.000 0.993 55 S CB -0.107 63.090 63.200 -0.005 0.000 0.859 55 S HN 0.377 nan 8.310 nan 0.000 0.453 56 V N 2.098 122.008 119.914 -0.007 0.000 2.261 56 V HA -0.210 3.910 4.120 0.000 0.000 0.246 56 V C 2.663 178.753 176.094 -0.007 0.000 1.047 56 V CA 1.738 64.034 62.300 -0.006 0.000 1.015 56 V CB -1.301 30.519 31.823 -0.005 0.000 0.642 56 V HN 0.531 nan 8.190 nan 0.000 0.446 57 A N 0.367 123.182 122.820 -0.010 0.000 1.892 57 A HA -0.345 3.975 4.320 0.000 0.000 0.218 57 A C 2.377 179.954 177.584 -0.012 0.000 1.188 57 A CA 2.544 54.574 52.037 -0.012 0.000 0.631 57 A CB -0.730 18.260 19.000 -0.016 0.000 0.822 57 A HN 0.533 nan 8.150 nan 0.000 0.447 58 R N -0.742 119.750 120.500 -0.014 0.000 2.154 58 R HA -0.217 4.123 4.340 0.000 0.000 0.248 58 R C 1.676 177.969 176.300 -0.011 0.000 1.155 58 R CA 1.967 58.058 56.100 -0.014 0.000 0.979 58 R CB -0.184 30.108 30.300 -0.014 0.000 0.869 58 R HN 0.450 nan 8.270 nan 0.000 0.452 59 E N -0.105 120.090 120.200 -0.008 0.000 2.385 59 E HA 0.080 4.430 4.350 0.000 0.000 0.194 59 E C -0.145 176.451 176.600 -0.006 0.000 1.013 59 E CA 0.158 56.554 56.400 -0.006 0.000 0.866 59 E CB 0.236 29.934 29.700 -0.004 0.000 0.832 59 E HN 0.210 nan 8.360 nan 0.000 0.500 60 I N 2.138 122.704 120.570 -0.006 0.000 2.517 60 I HA 0.135 4.305 4.170 0.000 0.000 0.285 60 I C 0.220 176.334 176.117 -0.006 0.000 1.106 60 I CA 0.335 61.632 61.300 -0.005 0.000 1.402 60 I CB 0.020 38.018 38.000 -0.003 0.000 1.399 60 I HN 0.061 nan 8.210 nan 0.000 0.535 61 E N 7.519 127.717 120.200 -0.005 0.000 2.343 61 E HA 0.513 4.863 4.350 0.000 0.000 0.286 61 E C -1.904 174.694 176.600 -0.003 0.000 0.915 61 E CA -0.606 55.790 56.400 -0.006 0.000 0.784 61 E CB 1.721 31.415 29.700 -0.009 0.000 1.251 61 E HN 0.460 nan 8.360 nan 0.000 0.407 62 L N 3.150 124.372 121.223 -0.001 0.000 2.332 62 L HA 0.452 4.792 4.340 0.000 0.000 0.269 62 L C 1.472 178.343 176.870 0.003 0.000 1.016 62 L CA -0.677 54.165 54.840 0.005 0.000 0.809 62 L CB 1.346 43.414 42.059 0.014 0.000 1.280 62 L HN 0.734 nan 8.230 nan 0.000 0.447 63 E N 0.111 120.316 120.200 0.007 0.000 2.051 63 E HA -0.146 4.204 4.350 0.000 0.000 0.189 63 E C 0.357 176.964 176.600 0.012 0.000 0.979 63 E CA 0.381 56.785 56.400 0.006 0.000 0.803 63 E CB 0.295 30.000 29.700 0.008 0.000 0.761 63 E HN 0.622 nan 8.360 nan 0.000 0.451 64 D N 1.848 122.267 120.400 0.032 0.000 2.349 64 D HA -0.032 4.608 4.640 0.000 0.000 0.266 64 D C -0.475 175.859 176.300 0.056 0.000 1.293 64 D CA 0.162 54.202 54.000 0.066 0.000 0.926 64 D CB 0.487 41.339 40.800 0.087 0.000 1.090 64 D HN 0.088 nan 8.370 nan 0.000 0.502 65 K N 2.901 123.299 120.400 -0.003 0.000 2.234 65 K HA 0.072 4.392 4.320 0.000 0.000 0.251 65 K C 0.670 177.246 176.600 -0.040 0.000 1.011 65 K CA -0.415 55.795 56.287 -0.127 0.000 0.889 65 K CB 0.741 33.061 32.500 -0.300 0.000 1.011 65 K HN 0.388 nan 8.250 nan 0.000 0.505 66 F N -1.284 118.655 119.950 -0.019 0.000 2.522 66 F HA -0.359 4.168 4.527 0.000 0.000 0.755 66 F C 1.996 177.787 175.800 -0.015 0.000 0.485 66 F CA 1.727 59.714 58.000 -0.021 0.000 0.774 66 F CB -1.429 37.557 39.000 -0.022 0.000 1.618 66 F HN 0.752 nan 8.300 nan 0.000 0.279 67 E N 0.258 120.594 120.200 0.226 0.000 2.086 67 E HA -0.336 4.014 4.350 0.000 0.000 0.205 67 E C 1.620 178.261 176.600 0.067 0.000 1.027 67 E CA 2.035 58.500 56.400 0.108 0.000 0.830 67 E CB -0.382 29.369 29.700 0.084 0.000 0.751 67 E HN 0.474 nan 8.360 nan 0.000 0.456 68 N N -0.089 118.641 118.700 0.049 0.000 2.069 68 N HA -0.177 4.563 4.740 0.000 0.000 0.191 68 N C 1.757 177.273 175.510 0.011 0.000 1.031 68 N CA 1.637 54.696 53.050 0.015 0.000 0.852 68 N CB -0.040 38.441 38.487 -0.011 0.000 1.018 68 N HN 0.130 nan 8.380 nan 0.000 0.423 69 M N -0.688 118.920 119.600 0.012 0.000 2.149 69 M HA -0.056 4.424 4.480 0.000 0.000 0.261 69 M C 2.212 178.528 176.300 0.026 0.000 1.064 69 M CA 1.565 56.870 55.300 0.008 0.000 1.102 69 M CB -0.715 31.890 32.600 0.008 0.000 1.369 69 M HN 0.327 nan 8.290 nan 0.000 0.408 70 G N 0.399 109.226 108.800 0.046 0.000 2.514 70 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 70 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 70 G C 1.633 176.548 174.900 0.024 0.000 1.198 70 G CA 1.301 46.425 45.100 0.038 0.000 0.780 70 G HN 0.541 nan 8.290 nan 0.000 0.565 71 A N -0.307 122.525 122.820 0.020 0.000 1.883 71 A HA -0.107 4.213 4.320 0.000 0.000 0.217 71 A C 2.412 179.999 177.584 0.005 0.000 1.186 71 A CA 2.186 54.230 52.037 0.011 0.000 0.624 71 A CB -0.486 18.519 19.000 0.009 0.000 0.822 71 A HN 0.322 nan 8.150 nan 0.000 0.444 72 Q N -0.823 118.979 119.800 0.002 0.000 2.170 72 Q HA -0.115 4.225 4.340 0.000 0.000 0.203 72 Q C 2.080 178.079 176.000 -0.003 0.000 0.976 72 Q CA 1.555 57.355 55.803 -0.005 0.000 0.858 72 Q CB -0.507 28.226 28.738 -0.010 0.000 0.907 72 Q HN 0.791 nan 8.270 nan 0.000 0.433 73 M N -0.762 118.841 119.600 0.005 0.000 2.099 73 M HA -0.149 4.331 4.480 0.000 0.000 0.262 73 M C 2.192 178.499 176.300 0.010 0.000 1.067 73 M CA 1.104 56.411 55.300 0.010 0.000 1.124 73 M CB -0.197 32.414 32.600 0.019 0.000 1.353 73 M HN -0.038 nan 8.290 nan 0.000 0.410 74 V N 0.293 120.213 119.914 0.011 0.000 2.307 74 V HA -0.279 3.841 4.120 0.000 0.000 0.245 74 V C 2.162 178.252 176.094 -0.007 0.000 1.045 74 V CA 1.770 64.076 62.300 0.010 0.000 1.024 74 V CB -0.725 31.105 31.823 0.012 0.000 0.651 74 V HN 0.423 nan 8.190 nan 0.000 0.449 75 K N -0.252 120.141 120.400 -0.011 0.000 2.089 75 K HA -0.296 4.024 4.320 0.000 0.000 0.210 75 K C 2.279 178.856 176.600 -0.039 0.000 1.048 75 K CA 2.139 58.412 56.287 -0.024 0.000 0.926 75 K CB -0.233 32.255 32.500 -0.019 0.000 0.714 75 K HN 0.529 nan 8.250 nan 0.000 0.448 76 E N 0.264 120.446 120.200 -0.031 0.000 2.051 76 E HA -0.178 4.172 4.350 0.000 0.000 0.192 76 E C 1.973 178.527 176.600 -0.078 0.000 0.991 76 E CA 1.126 57.501 56.400 -0.041 0.000 0.799 76 E CB 0.131 29.819 29.700 -0.019 0.000 0.748 76 E HN 0.092 nan 8.360 nan 0.000 0.449 77 V N 0.294 120.170 119.914 -0.062 0.000 2.535 77 V HA -0.072 4.048 4.120 0.000 0.000 0.246 77 V C 2.103 178.050 176.094 -0.244 0.000 1.045 77 V CA 1.519 63.763 62.300 -0.094 0.000 1.058 77 V CB 0.059 31.917 31.823 0.058 0.000 0.689 77 V HN 0.382 nan 8.190 nan 0.000 0.461 78 A N -0.798 121.941 122.820 -0.134 0.000 2.014 78 A HA -0.149 4.171 4.320 0.000 0.000 0.218 78 A C 2.514 179.992 177.584 -0.177 0.000 1.163 78 A CA 1.846 53.804 52.037 -0.132 0.000 0.652 78 A CB -0.611 18.354 19.000 -0.057 0.000 0.808 78 A HN 0.603 nan 8.150 nan 0.000 0.449 79 S N -0.111 115.492 115.700 -0.162 0.000 2.406 79 S HA -0.138 4.332 4.470 0.000 0.000 0.228 79 S C 1.921 176.394 174.600 -0.213 0.000 1.020 79 S CA 1.398 59.510 58.200 -0.148 0.000 0.965 79 S CB -0.328 62.813 63.200 -0.098 0.000 0.798 79 S HN 0.576 nan 8.310 nan 0.000 0.488 80 K N 1.215 121.420 120.400 -0.325 0.000 2.057 80 K HA -0.027 4.293 4.320 0.000 0.000 0.207 80 K C 2.517 178.766 176.600 -0.586 0.000 1.049 80 K CA 1.169 57.187 56.287 -0.448 0.000 0.931 80 K CB -0.608 31.521 32.500 -0.617 0.000 0.714 80 K HN 0.490 nan 8.250 nan 0.000 0.440 81 A N 2.615 124.980 122.820 -0.758 0.000 1.859 81 A HA -0.282 4.038 4.320 0.000 0.000 0.217 81 A C 2.089 179.580 177.584 -0.156 0.000 1.198 81 A CA 2.020 53.834 52.037 -0.371 0.000 0.629 81 A CB -0.917 17.988 19.000 -0.159 0.000 0.830 81 A HN 0.367 nan 8.150 nan 0.000 0.446 82 N N -0.140 118.466 118.700 -0.157 0.000 2.149 82 N HA -0.203 4.537 4.740 0.000 0.000 0.188 82 N C 1.202 176.635 175.510 -0.130 0.000 1.019 82 N CA 1.813 54.785 53.050 -0.129 0.000 0.857 82 N CB -0.411 38.005 38.487 -0.119 0.000 0.997 82 N HN 0.413 nan 8.380 nan 0.000 0.426 83 D N 0.199 120.522 120.400 -0.128 0.000 2.123 83 D HA -0.085 4.555 4.640 0.000 0.000 0.196 83 D C 1.430 177.702 176.300 -0.047 0.000 0.992 83 D CA 1.254 55.203 54.000 -0.085 0.000 0.833 83 D CB -0.126 40.623 40.800 -0.085 0.000 0.954 83 D HN 0.436 nan 8.370 nan 0.000 0.455 84 A N -0.606 122.197 122.820 -0.029 0.000 2.147 84 A HA 0.451 4.771 4.320 0.000 0.000 0.211 84 A C 1.814 179.412 177.584 0.022 0.000 1.160 84 A CA 1.115 53.170 52.037 0.030 0.000 0.781 84 A CB 0.403 19.467 19.000 0.107 0.000 0.842 84 A HN 0.205 nan 8.150 nan 0.000 0.475 85 A N -2.658 120.152 122.820 -0.017 0.000 1.975 85 A HA 0.494 4.814 4.320 0.000 0.000 0.197 85 A C 1.614 179.145 177.584 -0.089 0.000 1.537 85 A CA 1.167 53.193 52.037 -0.020 0.000 0.972 85 A CB 0.005 19.007 19.000 0.004 0.000 1.019 85 A HN 1.674 nan 8.150 nan 0.000 0.488 86 G N -1.366 107.321 108.800 -0.188 0.000 2.205 86 G HA2 -0.015 3.945 3.960 0.000 0.000 0.180 86 G HA3 -0.015 3.945 3.960 0.000 0.000 0.180 86 G C -0.331 174.425 174.900 -0.240 0.000 1.004 86 G CA 0.412 45.279 45.100 -0.387 0.000 0.670 86 G HN 0.714 nan 8.290 nan 0.000 0.496 87 D N -2.465 117.854 120.400 -0.134 0.000 2.738 87 D HA 0.554 5.194 4.640 0.000 0.000 0.308 87 D C 0.997 177.263 176.300 -0.057 0.000 1.311 87 D CA 1.046 54.995 54.000 -0.084 0.000 0.799 87 D CB 0.707 41.474 40.800 -0.055 0.000 1.332 87 D HN 1.288 nan 8.370 nan 0.000 0.441 88 G N -0.591 108.185 108.800 -0.039 0.000 2.238 88 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 88 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 88 G C 1.124 176.008 174.900 -0.026 0.000 0.996 88 G CA 1.057 46.144 45.100 -0.021 0.000 0.632 88 G HN 0.580 nan 8.290 nan 0.000 0.503 89 T N 1.160 115.687 114.554 -0.045 0.000 2.624 89 T HA -0.271 4.079 4.350 0.000 0.000 0.266 89 T C 2.348 177.031 174.700 -0.029 0.000 1.050 89 T CA 2.826 64.897 62.100 -0.049 0.000 1.163 89 T CB -0.974 67.863 68.868 -0.053 0.000 0.861 89 T HN 0.545 nan 8.240 nan 0.000 0.443 90 T N 1.439 115.981 114.554 -0.021 0.000 2.770 90 T HA -0.082 4.268 4.350 0.000 0.000 0.263 90 T C 2.362 177.060 174.700 -0.003 0.000 1.039 90 T CA 1.583 63.676 62.100 -0.012 0.000 1.142 90 T CB -0.843 68.019 68.868 -0.009 0.000 0.868 90 T HN 0.418 nan 8.240 nan 0.000 0.435 91 T N 2.109 116.663 114.554 -0.001 0.000 2.665 91 T HA -0.121 4.229 4.350 0.000 0.000 0.268 91 T C 2.381 177.090 174.700 0.014 0.000 1.035 91 T CA 1.386 63.490 62.100 0.008 0.000 1.151 91 T CB -0.662 68.212 68.868 0.010 0.000 0.862 91 T HN 0.443 nan 8.240 nan 0.000 0.438 92 A N 1.129 123.957 122.820 0.014 0.000 1.892 92 A HA -0.192 4.128 4.320 0.000 0.000 0.218 92 A C 2.565 180.162 177.584 0.023 0.000 1.188 92 A CA 2.466 54.520 52.037 0.028 0.000 0.631 92 A CB -1.418 17.596 19.000 0.024 0.000 0.822 92 A HN 0.508 nan 8.150 nan 0.000 0.447 93 T N -0.197 114.362 114.554 0.008 0.000 2.684 93 T HA -0.158 4.192 4.350 0.000 0.000 0.267 93 T C 1.868 176.575 174.700 0.012 0.000 1.036 93 T CA 1.734 63.839 62.100 0.008 0.000 1.148 93 T CB -0.614 68.254 68.868 -0.001 0.000 0.863 93 T HN 0.173 nan 8.240 nan 0.000 0.436 94 V N 1.282 121.202 119.914 0.011 0.000 2.392 94 V HA -0.148 3.972 4.120 0.000 0.000 0.249 94 V C 2.418 178.522 176.094 0.016 0.000 1.059 94 V CA 1.559 63.867 62.300 0.013 0.000 1.051 94 V CB -0.648 31.182 31.823 0.012 0.000 0.658 94 V HN 0.424 nan 8.190 nan 0.000 0.455 95 L N -0.416 120.819 121.223 0.020 0.000 2.162 95 L HA 0.012 4.352 4.340 0.000 0.000 0.205 95 L C 2.678 179.562 176.870 0.024 0.000 1.086 95 L CA 1.132 55.985 54.840 0.023 0.000 0.778 95 L CB -0.678 41.398 42.059 0.028 0.000 0.928 95 L HN 0.313 nan 8.230 nan 0.000 0.446 96 A N -0.404 122.432 122.820 0.027 0.000 1.908 96 A HA -0.293 4.027 4.320 0.000 0.000 0.218 96 A C 2.257 179.854 177.584 0.022 0.000 1.181 96 A CA 1.897 53.951 52.037 0.029 0.000 0.627 96 A CB -0.580 18.439 19.000 0.032 0.000 0.818 96 A HN 0.482 nan 8.150 nan 0.000 0.445 97 Q N -0.550 119.261 119.800 0.018 0.000 2.061 97 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 97 Q C 2.232 178.240 176.000 0.015 0.000 0.984 97 Q CA 1.713 57.525 55.803 0.015 0.000 0.846 97 Q CB -0.351 28.395 28.738 0.013 0.000 0.902 97 Q HN 0.610 nan 8.270 nan 0.000 0.421 98 A N 0.620 123.449 122.820 0.015 0.000 1.902 98 A HA -0.179 4.141 4.320 0.000 0.000 0.217 98 A C 1.949 179.542 177.584 0.014 0.000 1.181 98 A CA 1.560 53.605 52.037 0.014 0.000 0.623 98 A CB -0.614 18.395 19.000 0.015 0.000 0.818 98 A HN 0.472 nan 8.150 nan 0.000 0.443 99 I N -0.527 120.052 120.570 0.015 0.000 2.233 99 I HA -0.176 3.994 4.170 0.000 0.000 0.243 99 I C 2.253 178.378 176.117 0.014 0.000 1.093 99 I CA 1.031 62.340 61.300 0.014 0.000 1.380 99 I CB -0.341 37.669 38.000 0.016 0.000 1.067 99 I HN 0.249 nan 8.210 nan 0.000 0.413 100 I N 0.498 121.077 120.570 0.016 0.000 2.226 100 I HA -0.275 3.895 4.170 0.000 0.000 0.245 100 I C 2.580 178.704 176.117 0.012 0.000 1.100 100 I CA 1.538 62.847 61.300 0.015 0.000 1.374 100 I CB -0.682 37.328 38.000 0.017 0.000 1.057 100 I HN 0.255 nan 8.210 nan 0.000 0.413 101 T N 0.179 114.740 114.554 0.011 0.000 2.622 101 T HA -0.187 4.163 4.350 0.000 0.000 0.266 101 T C 1.852 176.557 174.700 0.008 0.000 1.047 101 T CA 1.418 63.523 62.100 0.009 0.000 1.159 101 T CB -0.153 68.720 68.868 0.009 0.000 0.863 101 T HN 0.288 nan 8.240 nan 0.000 0.422 102 E N 0.269 120.474 120.200 0.009 0.000 2.170 102 E HA 0.076 4.426 4.350 0.000 0.000 0.191 102 E C 2.524 179.129 176.600 0.007 0.000 0.981 102 E CA 0.678 57.083 56.400 0.007 0.000 0.830 102 E CB -0.600 29.105 29.700 0.008 0.000 0.775 102 E HN 0.539 nan 8.360 nan 0.000 0.470 103 G N 1.200 110.005 108.800 0.008 0.000 2.421 103 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 103 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 103 G C 1.512 176.417 174.900 0.008 0.000 1.171 103 G CA 0.316 45.421 45.100 0.008 0.000 0.775 103 G HN 0.166 nan 8.290 nan 0.000 0.543 104 L N 0.379 121.607 121.223 0.008 0.000 2.217 104 L HA 0.168 4.508 4.340 0.000 0.000 0.211 104 L C 2.669 179.542 176.870 0.006 0.000 1.107 104 L CA 1.326 56.170 54.840 0.008 0.000 0.783 104 L CB -0.472 41.592 42.059 0.008 0.000 0.919 104 L HN 0.166 nan 8.230 nan 0.000 0.442 105 K N -1.157 119.246 120.400 0.005 0.000 2.025 105 K HA -0.083 4.237 4.320 0.000 0.000 0.207 105 K C 2.140 178.743 176.600 0.004 0.000 1.049 105 K CA 1.193 57.483 56.287 0.004 0.000 0.933 105 K CB -0.243 32.259 32.500 0.004 0.000 0.714 105 K HN 0.312 nan 8.250 nan 0.000 0.438 106 A N 1.189 124.012 122.820 0.005 0.000 1.873 106 A HA -0.202 4.118 4.320 0.000 0.000 0.218 106 A C 2.333 179.920 177.584 0.005 0.000 1.193 106 A CA 2.212 54.251 52.037 0.004 0.000 0.629 106 A CB -1.179 17.824 19.000 0.005 0.000 0.826 106 A HN 0.269 nan 8.150 nan 0.000 0.447 107 V N -1.623 118.294 119.914 0.006 0.000 2.392 107 V HA -0.091 4.029 4.120 0.000 0.000 0.249 107 V C 2.398 178.495 176.094 0.005 0.000 1.059 107 V CA 2.450 64.754 62.300 0.007 0.000 1.051 107 V CB -1.077 30.751 31.823 0.009 0.000 0.658 107 V HN 0.634 nan 8.190 nan 0.000 0.455 108 A N -0.251 122.571 122.820 0.004 0.000 2.167 108 A HA 0.468 4.788 4.320 0.000 0.000 0.214 108 A C 2.296 179.881 177.584 0.002 0.000 1.151 108 A CA 1.332 53.371 52.037 0.003 0.000 0.735 108 A CB -0.655 18.346 19.000 0.002 0.000 0.802 108 A HN 1.056 nan 8.150 nan 0.000 0.467 109 A N -1.717 121.104 122.820 0.002 0.000 2.178 109 A HA 0.433 4.753 4.320 0.000 0.000 0.211 109 A C 1.595 179.180 177.584 0.001 0.000 1.157 109 A CA 1.173 53.210 52.037 0.001 0.000 0.780 109 A CB -0.440 18.561 19.000 0.002 0.000 0.828 109 A HN 1.727 nan 8.150 nan 0.000 0.476 110 G N -1.468 107.333 108.800 0.002 0.000 2.141 110 G HA2 -0.150 3.810 3.960 0.000 0.000 0.164 110 G HA3 -0.150 3.810 3.960 0.000 0.000 0.164 110 G C -0.005 174.896 174.900 0.002 0.000 1.009 110 G CA 0.089 45.190 45.100 0.002 0.000 0.677 110 G HN 0.312 nan 8.290 nan 0.000 0.508 111 M N 0.199 119.801 119.600 0.003 0.000 2.494 111 M HA 0.382 4.862 4.480 0.000 0.000 0.300 111 M C 0.564 176.867 176.300 0.005 0.000 1.189 111 M CA -0.862 54.440 55.300 0.003 0.000 0.982 111 M CB 0.707 33.309 32.600 0.003 0.000 1.534 111 M HN 0.094 nan 8.290 nan 0.000 0.488 112 N N 1.694 120.396 118.700 0.005 0.000 2.401 112 N HA 0.149 4.889 4.740 0.000 0.000 0.255 112 N C -2.155 173.359 175.510 0.007 0.000 1.110 112 N CA -1.409 51.645 53.050 0.005 0.000 0.949 112 N CB 1.145 39.635 38.487 0.004 0.000 1.110 112 N HN 0.258 nan 8.380 nan 0.000 0.490 113 P HA -0.128 nan 4.420 nan 0.000 0.216 113 P C 1.422 178.727 177.300 0.009 0.000 1.153 113 P CA 1.218 64.323 63.100 0.010 0.000 0.858 113 P CB 0.261 31.969 31.700 0.013 0.000 0.789 114 M N -0.743 118.862 119.600 0.008 0.000 2.175 114 M HA -0.127 4.353 4.480 0.000 0.000 0.264 114 M C 1.472 177.776 176.300 0.005 0.000 1.063 114 M CA 1.711 57.015 55.300 0.007 0.000 1.119 114 M CB -0.997 31.607 32.600 0.007 0.000 1.377 114 M HN -0.185 nan 8.290 nan 0.000 0.415 115 D N -0.419 119.984 120.400 0.005 0.000 2.117 115 D HA -0.099 4.541 4.640 0.000 0.000 0.198 115 D C 2.074 178.376 176.300 0.004 0.000 0.982 115 D CA 1.242 55.245 54.000 0.004 0.000 0.828 115 D CB -0.256 40.547 40.800 0.003 0.000 0.967 115 D HN 0.344 nan 8.370 nan 0.000 0.464 116 L N 0.796 122.021 121.223 0.005 0.000 2.042 116 L HA -0.183 4.157 4.340 0.000 0.000 0.210 116 L C 2.560 179.433 176.870 0.005 0.000 1.076 116 L CA 1.152 55.995 54.840 0.005 0.000 0.749 116 L CB -0.368 41.694 42.059 0.006 0.000 0.893 116 L HN -0.015 nan 8.230 nan 0.000 0.432 117 K N 0.365 120.768 120.400 0.005 0.000 2.026 117 K HA -0.227 4.093 4.320 0.000 0.000 0.208 117 K C 2.318 178.919 176.600 0.002 0.000 1.048 117 K CA 1.350 57.639 56.287 0.004 0.000 0.929 117 K CB -0.019 32.483 32.500 0.005 0.000 0.713 117 K HN 0.051 nan 8.250 nan 0.000 0.439 118 R N -0.207 120.294 120.500 0.002 0.000 2.115 118 R HA -0.175 4.165 4.340 0.000 0.000 0.239 118 R C 2.341 178.641 176.300 0.000 0.000 1.133 118 R CA 2.075 58.175 56.100 0.000 0.000 0.935 118 R CB -0.869 29.431 30.300 0.001 0.000 0.853 118 R HN 0.465 nan 8.270 nan 0.000 0.433 119 G N 0.713 109.514 108.800 0.001 0.000 2.514 119 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 119 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 119 G C 1.435 176.336 174.900 0.001 0.000 1.198 119 G CA 1.409 46.510 45.100 0.002 0.000 0.780 119 G HN 0.306 nan 8.290 nan 0.000 0.565 120 I N 1.080 121.651 120.570 0.002 0.000 2.113 120 I HA -0.239 3.931 4.170 0.000 0.000 0.242 120 I C 2.410 178.527 176.117 -0.001 0.000 1.064 120 I CA 1.763 63.064 61.300 0.002 0.000 1.320 120 I CB -0.254 37.748 38.000 0.004 0.000 1.028 120 I HN 0.075 nan 8.210 nan 0.000 0.406 121 D N 0.354 120.752 120.400 -0.003 0.000 2.178 121 D HA -0.189 4.451 4.640 0.000 0.000 0.201 121 D C 2.101 178.397 176.300 -0.008 0.000 0.980 121 D CA 1.098 55.093 54.000 -0.008 0.000 0.842 121 D CB -0.163 40.632 40.800 -0.009 0.000 0.948 121 D HN 0.323 nan 8.370 nan 0.000 0.472 122 K N 0.467 120.865 120.400 -0.004 0.000 2.007 122 K HA -0.046 4.274 4.320 0.000 0.000 0.206 122 K C 2.073 178.672 176.600 -0.002 0.000 1.047 122 K CA 1.042 57.327 56.287 -0.004 0.000 0.937 122 K CB -0.032 32.467 32.500 -0.002 0.000 0.718 122 K HN -0.012 nan 8.250 nan 0.000 0.438 123 A N 0.772 123.592 122.820 -0.001 0.000 1.917 123 A HA -0.169 4.151 4.320 0.000 0.000 0.219 123 A C 2.231 179.815 177.584 0.000 0.000 1.182 123 A CA 1.972 54.010 52.037 0.001 0.000 0.633 123 A CB -0.785 18.217 19.000 0.003 0.000 0.819 123 A HN 0.188 nan 8.150 nan 0.000 0.448 124 V N -0.760 119.152 119.914 -0.002 0.000 2.244 124 V HA -0.227 3.893 4.120 0.000 0.000 0.244 124 V C 2.680 178.769 176.094 -0.008 0.000 1.042 124 V CA 2.438 64.735 62.300 -0.005 0.000 1.006 124 V CB -1.472 30.345 31.823 -0.011 0.000 0.641 124 V HN 0.588 nan 8.190 nan 0.000 0.446 125 T N 0.534 115.082 114.554 -0.010 0.000 2.680 125 T HA -0.311 4.039 4.350 0.000 0.000 0.268 125 T C 1.978 176.674 174.700 -0.006 0.000 1.033 125 T CA 2.121 64.215 62.100 -0.011 0.000 1.152 125 T CB -0.479 68.383 68.868 -0.010 0.000 0.859 125 T HN 0.603 nan 8.240 nan 0.000 0.452 126 A N 1.053 123.872 122.820 -0.002 0.000 1.872 126 A HA 0.264 4.584 4.320 0.000 0.000 0.214 126 A C 2.653 180.239 177.584 0.003 0.000 1.187 126 A CA 1.756 53.793 52.037 0.001 0.000 0.614 126 A CB -1.110 17.891 19.000 0.002 0.000 0.826 126 A HN 0.519 nan 8.150 nan 0.000 0.442 127 A N -0.492 122.330 122.820 0.003 0.000 1.933 127 A HA 0.024 4.344 4.320 0.000 0.000 0.218 127 A C 2.207 179.795 177.584 0.006 0.000 1.175 127 A CA 1.693 53.734 52.037 0.007 0.000 0.628 127 A CB -0.952 18.053 19.000 0.008 0.000 0.814 127 A HN 0.375 nan 8.150 nan 0.000 0.444 128 V N -0.055 119.860 119.914 0.002 0.000 2.282 128 V HA -0.294 3.826 4.120 0.000 0.000 0.249 128 V C 2.576 178.672 176.094 0.003 0.000 1.057 128 V CA 2.517 64.817 62.300 0.001 0.000 1.032 128 V CB -0.810 31.009 31.823 -0.007 0.000 0.645 128 V HN 0.602 nan 8.190 nan 0.000 0.447 129 E N 0.039 120.240 120.200 0.002 0.000 2.070 129 E HA -0.209 4.141 4.350 0.000 0.000 0.197 129 E C 2.324 178.928 176.600 0.007 0.000 1.004 129 E CA 1.411 57.814 56.400 0.004 0.000 0.805 129 E CB -0.271 29.430 29.700 0.003 0.000 0.744 129 E HN 0.539 nan 8.360 nan 0.000 0.451 130 E N -0.218 119.987 120.200 0.008 0.000 2.085 130 E HA -0.192 4.158 4.350 0.000 0.000 0.194 130 E C 2.077 178.685 176.600 0.014 0.000 0.994 130 E CA 0.652 57.059 56.400 0.011 0.000 0.801 130 E CB -0.257 29.450 29.700 0.012 0.000 0.743 130 E HN 0.187 nan 8.360 nan 0.000 0.453 131 L N 1.659 122.890 121.223 0.014 0.000 2.042 131 L HA -0.208 4.132 4.340 0.000 0.000 0.210 131 L C 2.165 179.043 176.870 0.015 0.000 1.076 131 L CA 1.724 56.574 54.840 0.015 0.000 0.749 131 L CB -0.503 41.564 42.059 0.014 0.000 0.893 131 L HN 0.042 nan 8.230 nan 0.000 0.432 132 K N -1.184 119.223 120.400 0.012 0.000 2.147 132 K HA -0.092 4.228 4.320 0.000 0.000 0.205 132 K C 2.012 178.620 176.600 0.013 0.000 1.049 132 K CA 1.229 57.523 56.287 0.012 0.000 0.936 132 K CB -0.232 32.273 32.500 0.009 0.000 0.722 132 K HN 0.354 nan 8.250 nan 0.000 0.446 133 A N 1.346 124.174 122.820 0.013 0.000 1.898 133 A HA -0.080 4.240 4.320 0.000 0.000 0.214 133 A C 2.091 179.685 177.584 0.016 0.000 1.183 133 A CA 0.714 52.759 52.037 0.013 0.000 0.622 133 A CB -0.368 18.640 19.000 0.012 0.000 0.824 133 A HN 0.181 nan 8.150 nan 0.000 0.444 134 L N 0.164 121.399 121.223 0.019 0.000 2.093 134 L HA 0.046 4.386 4.340 0.000 0.000 0.208 134 L C 1.426 178.309 176.870 0.023 0.000 1.085 134 L CA 1.173 56.027 54.840 0.023 0.000 0.755 134 L CB -0.587 41.487 42.059 0.026 0.000 0.904 134 L HN 0.249 nan 8.230 nan 0.000 0.435 135 S N -0.526 115.186 115.700 0.020 0.000 2.702 135 S HA 0.009 4.479 4.470 0.000 0.000 0.314 135 S C -0.135 174.475 174.600 0.018 0.000 1.244 135 S CA -0.291 57.920 58.200 0.018 0.000 1.058 135 S CB -0.152 63.057 63.200 0.016 0.000 0.783 135 S HN 0.102 nan 8.310 nan 0.000 0.503 136 V N 9.456 129.380 119.914 0.018 0.000 2.383 136 V HA 0.343 4.463 4.120 0.000 0.000 0.275 136 V C -1.900 174.203 176.094 0.015 0.000 1.036 136 V CA -1.807 60.503 62.300 0.017 0.000 0.889 136 V CB 1.216 33.050 31.823 0.018 0.000 0.985 136 V HN 0.724 nan 8.190 nan 0.000 0.459 137 P HA 0.146 nan 4.420 nan 0.000 0.270 137 P C -0.686 176.621 177.300 0.012 0.000 1.223 137 P CA -0.231 62.877 63.100 0.013 0.000 0.785 137 P CB 0.431 32.138 31.700 0.011 0.000 0.923 138 C N 1.673 120.980 119.300 0.012 0.000 2.547 138 C HA 0.594 5.054 4.460 0.000 0.000 0.327 138 C C 1.072 176.068 174.990 0.010 0.000 1.076 138 C CA 0.312 59.337 59.018 0.011 0.000 1.390 138 C CB -0.614 27.133 27.740 0.012 0.000 1.918 138 C HN 0.629 nan 8.230 nan 0.000 0.438 139 S N 2.943 118.648 115.700 0.009 0.000 3.186 139 S HA 0.211 4.681 4.470 0.000 0.000 0.253 139 S C 0.309 174.913 174.600 0.006 0.000 1.071 139 S CA 0.606 58.811 58.200 0.008 0.000 0.796 139 S CB -0.131 63.074 63.200 0.008 0.000 0.818 139 S HN 0.939 nan 8.310 nan 0.000 0.498 140 D N 1.269 121.672 120.400 0.006 0.000 2.358 140 D HA 0.346 4.986 4.640 0.000 0.000 0.244 140 D C 1.036 177.339 176.300 0.004 0.000 1.163 140 D CA -0.045 53.958 54.000 0.005 0.000 0.945 140 D CB 0.370 41.173 40.800 0.004 0.000 1.152 140 D HN 0.075 nan 8.370 nan 0.000 0.451 141 S N -0.358 115.344 115.700 0.003 0.000 2.387 141 S HA -0.251 4.219 4.470 0.000 0.000 0.230 141 S C 1.570 176.171 174.600 0.002 0.000 1.035 141 S CA 1.697 59.898 58.200 0.002 0.000 1.014 141 S CB -0.355 62.846 63.200 0.001 0.000 0.836 141 S HN 0.649 nan 8.310 nan 0.000 0.466 142 K N 0.944 121.346 120.400 0.003 0.000 2.032 142 K HA -0.120 4.200 4.320 0.000 0.000 0.209 142 K C 2.158 178.760 176.600 0.004 0.000 1.048 142 K CA 1.419 57.708 56.287 0.003 0.000 0.927 142 K CB -0.383 32.119 32.500 0.003 0.000 0.712 142 K HN 0.314 nan 8.250 nan 0.000 0.441 143 A N 1.195 124.018 122.820 0.005 0.000 1.930 143 A HA -0.096 4.224 4.320 0.000 0.000 0.217 143 A C 2.009 179.596 177.584 0.006 0.000 1.175 143 A CA 1.110 53.151 52.037 0.006 0.000 0.627 143 A CB -0.445 18.560 19.000 0.007 0.000 0.815 143 A HN 0.284 nan 8.150 nan 0.000 0.443 144 I N 0.354 120.928 120.570 0.006 0.000 2.091 144 I HA -0.291 3.879 4.170 0.000 0.000 0.239 144 I C 2.979 179.099 176.117 0.004 0.000 1.061 144 I CA 1.665 62.968 61.300 0.005 0.000 1.317 144 I CB -1.726 36.276 38.000 0.004 0.000 1.031 144 I HN 0.358 nan 8.210 nan 0.000 0.401 145 A N -0.061 122.760 122.820 0.003 0.000 1.940 145 A HA -0.298 4.022 4.320 0.000 0.000 0.219 145 A C 2.280 179.865 177.584 0.002 0.000 1.176 145 A CA 2.110 54.148 52.037 0.001 0.000 0.631 145 A CB -0.736 18.264 19.000 0.000 0.000 0.814 145 A HN 0.523 nan 8.150 nan 0.000 0.446 146 Q N 0.076 119.878 119.800 0.003 0.000 1.956 146 Q HA -0.187 4.153 4.340 0.000 0.000 0.208 146 Q C 2.091 178.093 176.000 0.004 0.000 0.998 146 Q CA 3.245 59.050 55.803 0.003 0.000 0.855 146 Q CB -0.747 27.994 28.738 0.004 0.000 0.928 146 Q HN 0.723 nan 8.270 nan 0.000 0.418 147 V N -0.356 119.562 119.914 0.006 0.000 2.490 147 V HA -0.065 4.055 4.120 0.000 0.000 0.250 147 V C 1.888 177.987 176.094 0.008 0.000 1.061 147 V CA 2.471 64.775 62.300 0.007 0.000 1.064 147 V CB -1.380 30.450 31.823 0.011 0.000 0.670 147 V HN 0.499 nan 8.190 nan 0.000 0.461 148 G N 0.928 109.733 108.800 0.007 0.000 2.545 148 G HA2 -0.371 3.589 3.960 0.000 0.000 0.217 148 G HA3 -0.371 3.589 3.960 0.000 0.000 0.217 148 G C 1.804 176.706 174.900 0.004 0.000 1.218 148 G CA 2.558 47.662 45.100 0.006 0.000 0.787 148 G HN 0.760 nan 8.290 nan 0.000 0.571 149 T N 0.194 114.749 114.554 0.001 0.000 2.720 149 T HA -0.107 4.243 4.350 0.000 0.000 0.268 149 T C 2.420 177.119 174.700 -0.002 0.000 1.037 149 T CA 1.495 63.595 62.100 -0.001 0.000 1.144 149 T CB -0.369 68.498 68.868 -0.002 0.000 0.864 149 T HN 0.255 nan 8.240 nan 0.000 0.444 150 I N 1.587 122.156 120.570 -0.001 0.000 2.226 150 I HA -0.124 4.046 4.170 0.000 0.000 0.245 150 I C 3.020 179.135 176.117 -0.003 0.000 1.100 150 I CA 1.431 62.729 61.300 -0.004 0.000 1.374 150 I CB -0.554 37.443 38.000 -0.004 0.000 1.057 150 I HN 0.300 nan 8.210 nan 0.000 0.413 151 S N 0.314 116.016 115.700 0.003 0.000 2.474 151 S HA 0.018 4.488 4.470 0.000 0.000 0.235 151 S C 1.689 176.294 174.600 0.007 0.000 0.997 151 S CA 1.019 59.224 58.200 0.007 0.000 0.949 151 S CB -0.148 63.061 63.200 0.015 0.000 0.766 151 S HN 0.450 nan 8.310 nan 0.000 0.517 152 A N 1.212 124.034 122.820 0.004 0.000 2.500 152 A HA 0.398 4.718 4.320 0.000 0.000 0.267 152 A C 0.493 178.075 177.584 -0.002 0.000 1.290 152 A CA -0.224 51.815 52.037 0.002 0.000 0.928 152 A CB -0.634 18.367 19.000 0.001 0.000 1.066 152 A HN 0.680 nan 8.150 nan 0.000 0.516 153 N N 0.254 118.951 118.700 -0.004 0.000 2.643 153 N HA -0.210 4.530 4.740 0.000 0.000 0.267 153 N C 0.274 175.778 175.510 -0.009 0.000 1.158 153 N CA 0.479 53.524 53.050 -0.008 0.000 0.684 153 N CB -0.964 37.518 38.487 -0.008 0.000 0.879 153 N HN 0.414 nan 8.380 nan 0.000 0.553 154 S N -1.043 114.651 115.700 -0.009 0.000 3.017 154 S HA -0.248 4.222 4.470 0.000 0.000 0.283 154 S C -0.013 174.583 174.600 -0.007 0.000 1.304 154 S CA 1.462 59.657 58.200 -0.009 0.000 1.224 154 S CB -0.685 62.508 63.200 -0.011 0.000 1.480 154 S HN 0.804 nan 8.310 nan 0.000 0.698 155 D N 1.653 122.049 120.400 -0.006 0.000 2.348 155 D HA 0.192 4.832 4.640 0.000 0.000 0.259 155 D C 1.007 177.305 176.300 -0.005 0.000 1.296 155 D CA 0.192 54.188 54.000 -0.005 0.000 0.931 155 D CB 0.405 41.202 40.800 -0.005 0.000 1.067 155 D HN 0.479 nan 8.370 nan 0.000 0.503 156 E N 1.082 121.279 120.200 -0.005 0.000 2.204 156 E HA -0.149 4.201 4.350 0.000 0.000 0.194 156 E C 1.751 178.349 176.600 -0.004 0.000 0.989 156 E CA 1.117 57.515 56.400 -0.004 0.000 0.824 156 E CB 0.314 30.012 29.700 -0.004 0.000 0.756 156 E HN 0.621 nan 8.360 nan 0.000 0.477 157 T N -2.043 112.509 114.554 -0.005 0.000 2.951 157 T HA -0.056 4.294 4.350 0.000 0.000 0.268 157 T C 1.968 176.664 174.700 -0.006 0.000 1.073 157 T CA 0.795 62.892 62.100 -0.005 0.000 1.134 157 T CB -0.209 68.656 68.868 -0.005 0.000 0.884 157 T HN -0.055 nan 8.240 nan 0.000 0.479 158 V N 1.916 121.827 119.914 -0.005 0.000 2.307 158 V HA 0.074 4.194 4.120 0.000 0.000 0.245 158 V C 3.153 179.244 176.094 -0.005 0.000 1.045 158 V CA 1.659 63.956 62.300 -0.006 0.000 1.024 158 V CB -1.590 30.231 31.823 -0.004 0.000 0.651 158 V HN 0.634 nan 8.190 nan 0.000 0.449 159 G N -0.150 108.648 108.800 -0.003 0.000 2.476 159 G HA2 -0.352 3.608 3.960 0.000 0.000 0.218 159 G HA3 -0.352 3.608 3.960 0.000 0.000 0.218 159 G C 1.639 176.538 174.900 -0.003 0.000 1.164 159 G CA 1.324 46.423 45.100 -0.002 0.000 0.768 159 G HN 0.482 nan 8.290 nan 0.000 0.560 160 K N -0.445 119.953 120.400 -0.004 0.000 2.001 160 K HA -0.084 4.236 4.320 0.000 0.000 0.214 160 K C 2.543 179.139 176.600 -0.006 0.000 1.050 160 K CA 1.305 57.589 56.287 -0.004 0.000 0.934 160 K CB -0.317 32.180 32.500 -0.004 0.000 0.718 160 K HN 0.229 nan 8.250 nan 0.000 0.443 161 L N 1.142 122.360 121.223 -0.007 0.000 2.079 161 L HA -0.166 4.174 4.340 0.000 0.000 0.210 161 L C 2.167 179.030 176.870 -0.011 0.000 1.081 161 L CA 1.416 56.251 54.840 -0.009 0.000 0.752 161 L CB -0.294 41.758 42.059 -0.011 0.000 0.896 161 L HN 0.261 nan 8.230 nan 0.000 0.433 162 I N -1.255 119.309 120.570 -0.010 0.000 2.202 162 I HA -0.288 3.882 4.170 0.000 0.000 0.242 162 I C 2.577 178.690 176.117 -0.008 0.000 1.091 162 I CA 1.190 62.484 61.300 -0.011 0.000 1.368 162 I CB -0.539 37.456 38.000 -0.008 0.000 1.058 162 I HN 0.210 nan 8.210 nan 0.000 0.410 163 A N 0.119 122.936 122.820 -0.005 0.000 1.940 163 A HA -0.259 4.061 4.320 0.000 0.000 0.219 163 A C 2.238 179.819 177.584 -0.005 0.000 1.176 163 A CA 1.903 53.938 52.037 -0.004 0.000 0.631 163 A CB -0.605 18.394 19.000 -0.002 0.000 0.814 163 A HN 0.465 nan 8.150 nan 0.000 0.446 164 E N -0.607 119.590 120.200 -0.006 0.000 2.072 164 E HA -0.034 4.316 4.350 0.000 0.000 0.190 164 E C 2.396 178.992 176.600 -0.008 0.000 0.982 164 E CA 0.748 57.144 56.400 -0.007 0.000 0.803 164 E CB -0.240 29.456 29.700 -0.007 0.000 0.755 164 E HN 0.612 nan 8.360 nan 0.000 0.453 165 A N 1.307 124.120 122.820 -0.010 0.000 1.865 165 A HA -0.232 4.088 4.320 0.000 0.000 0.217 165 A C 2.192 179.770 177.584 -0.011 0.000 1.191 165 A CA 1.662 53.691 52.037 -0.013 0.000 0.623 165 A CB -0.567 18.423 19.000 -0.017 0.000 0.826 165 A HN 0.161 nan 8.150 nan 0.000 0.444 166 M N -1.080 118.514 119.600 -0.009 0.000 2.149 166 M HA -0.194 4.286 4.480 0.000 0.000 0.261 166 M C 1.696 177.993 176.300 -0.005 0.000 1.064 166 M CA 2.013 57.309 55.300 -0.007 0.000 1.102 166 M CB -0.722 31.875 32.600 -0.004 0.000 1.369 166 M HN 0.428 nan 8.290 nan 0.000 0.408 167 D N 0.319 120.716 120.400 -0.005 0.000 2.350 167 D HA -0.082 4.558 4.640 0.000 0.000 0.216 167 D C 1.934 178.231 176.300 -0.005 0.000 0.968 167 D CA 0.924 54.922 54.000 -0.004 0.000 0.894 167 D CB 0.314 41.111 40.800 -0.004 0.000 0.909 167 D HN 0.221 nan 8.370 nan 0.000 0.520 168 K N -0.967 119.429 120.400 -0.006 0.000 2.262 168 K HA 0.127 4.447 4.320 0.000 0.000 0.200 168 K C 1.213 177.809 176.600 -0.007 0.000 1.058 168 K CA 0.241 56.524 56.287 -0.007 0.000 0.974 168 K CB 0.709 33.204 32.500 -0.008 0.000 0.910 168 K HN 0.001 nan 8.250 nan 0.000 0.484 169 V N 0.285 120.194 119.914 -0.008 0.000 3.477 169 V HA 0.260 4.380 4.120 0.000 0.000 0.297 169 V C -0.067 176.024 176.094 -0.006 0.000 1.433 169 V CA 0.747 63.043 62.300 -0.007 0.000 1.052 169 V CB 0.535 32.352 31.823 -0.010 0.000 0.895 169 V HN 0.555 nan 8.190 nan 0.000 0.438 170 G N 0.636 109.433 108.800 -0.005 0.000 2.555 170 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 170 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 170 G C -0.055 174.844 174.900 -0.002 0.000 1.275 170 G CA -0.035 45.064 45.100 -0.003 0.000 0.871 170 G HN 0.233 nan 8.290 nan 0.000 0.603 171 K N -0.147 120.253 120.400 0.000 0.000 2.283 171 K HA 0.042 4.362 4.320 0.000 0.000 0.202 171 K C 2.111 178.713 176.600 0.002 0.000 1.048 171 K CA 1.734 58.023 56.287 0.002 0.000 0.948 171 K CB 0.065 32.568 32.500 0.005 0.000 0.742 171 K HN 0.407 nan 8.250 nan 0.000 0.458 172 E N 0.290 120.491 120.200 0.002 0.000 2.102 172 E HA 0.054 4.404 4.350 0.000 0.000 0.190 172 E C 0.756 177.356 176.600 -0.001 0.000 0.971 172 E CA 0.368 56.770 56.400 0.003 0.000 0.821 172 E CB -0.234 29.469 29.700 0.005 0.000 0.777 172 E HN 0.290 nan 8.360 nan 0.000 0.460 173 G N 0.672 109.470 108.800 -0.004 0.000 2.583 173 G HA2 0.017 3.977 3.960 0.000 0.000 0.230 173 G HA3 0.017 3.977 3.960 0.000 0.000 0.230 173 G C -0.093 174.799 174.900 -0.014 0.000 1.249 173 G CA -0.276 44.819 45.100 -0.007 0.000 0.857 173 G HN 0.063 nan 8.290 nan 0.000 0.569 174 V N 2.800 122.704 119.914 -0.017 0.000 2.427 174 V HA 0.219 4.339 4.120 0.000 0.000 0.268 174 V C 0.435 176.509 176.094 -0.033 0.000 1.046 174 V CA 0.109 62.393 62.300 -0.028 0.000 0.970 174 V CB 0.471 32.276 31.823 -0.031 0.000 1.001 174 V HN 0.474 nan 8.190 nan 0.000 0.476 175 I N 5.343 125.889 120.570 -0.041 0.000 2.382 175 I HA 0.479 4.649 4.170 0.000 0.000 0.286 175 I C 0.501 176.584 176.117 -0.057 0.000 1.002 175 I CA -0.054 61.220 61.300 -0.044 0.000 1.135 175 I CB 1.870 39.846 38.000 -0.040 0.000 1.288 175 I HN 0.715 nan 8.210 nan 0.000 0.448 176 T N 2.693 117.216 114.554 -0.052 0.000 2.950 176 T HA 0.810 5.160 4.350 0.000 0.000 0.288 176 T C -0.395 174.275 174.700 -0.049 0.000 1.035 176 T CA -0.865 61.201 62.100 -0.057 0.000 1.028 176 T CB 2.038 70.874 68.868 -0.054 0.000 1.109 176 T HN 0.159 nan 8.240 nan 0.000 0.514 177 V N 1.207 121.091 119.914 -0.049 0.000 2.495 177 V HA 0.556 4.676 4.120 0.000 0.000 0.298 177 V C -0.223 175.851 176.094 -0.033 0.000 1.031 177 V CA -0.746 61.531 62.300 -0.039 0.000 0.871 177 V CB 1.347 33.145 31.823 -0.041 0.000 0.988 177 V HN 0.976 nan 8.190 nan 0.000 0.432 178 E N 1.587 121.770 120.200 -0.027 0.000 2.320 178 E HA 0.435 4.785 4.350 0.000 0.000 0.264 178 E C -1.374 175.214 176.600 -0.020 0.000 0.923 178 E CA -1.001 55.385 56.400 -0.024 0.000 0.796 178 E CB 1.786 31.471 29.700 -0.024 0.000 1.262 178 E HN 0.669 nan 8.360 nan 0.000 0.428 179 D N 0.515 120.904 120.400 -0.017 0.000 2.443 179 D HA 0.207 4.847 4.640 0.000 0.000 0.239 179 D C -0.081 176.211 176.300 -0.014 0.000 1.136 179 D CA 0.486 54.477 54.000 -0.014 0.000 0.879 179 D CB 0.797 41.589 40.800 -0.013 0.000 1.195 179 D HN 0.427 nan 8.370 nan 0.000 0.443 180 G N -0.071 108.721 108.800 -0.013 0.000 2.420 180 G HA2 0.346 4.306 3.960 0.000 0.000 0.284 180 G HA3 0.346 4.306 3.960 0.000 0.000 0.284 180 G C 1.022 175.915 174.900 -0.011 0.000 1.177 180 G CA -0.376 44.717 45.100 -0.012 0.000 0.841 180 G HN 0.496 nan 8.290 nan 0.000 0.527 181 T N -0.640 113.907 114.554 -0.011 0.000 3.044 181 T HA 0.322 4.672 4.350 0.000 0.000 0.255 181 T C 1.272 175.966 174.700 -0.009 0.000 1.073 181 T CA 0.806 62.900 62.100 -0.010 0.000 1.125 181 T CB 0.302 69.163 68.868 -0.011 0.000 0.908 181 T HN 0.725 nan 8.240 nan 0.000 0.480 182 G N 0.849 109.644 108.800 -0.009 0.000 3.211 182 G HA2 0.535 4.495 3.960 0.000 0.000 0.167 182 G HA3 0.535 4.495 3.960 0.000 0.000 0.167 182 G C 0.069 174.965 174.900 -0.007 0.000 1.212 182 G CA -0.294 44.801 45.100 -0.008 0.000 0.928 182 G HN 0.216 nan 8.290 nan 0.000 0.607 183 L N -0.744 120.475 121.223 -0.007 0.000 2.529 183 L HA 0.379 4.719 4.340 0.000 0.000 0.223 183 L C 0.641 177.507 176.870 -0.007 0.000 1.113 183 L CA 0.474 55.310 54.840 -0.006 0.000 0.861 183 L CB -0.217 41.838 42.059 -0.006 0.000 1.012 183 L HN 0.224 nan 8.230 nan 0.000 0.461 184 Q N 1.468 121.264 119.800 -0.007 0.000 2.243 184 Q HA 0.184 4.524 4.340 0.000 0.000 0.252 184 Q C -0.778 175.217 176.000 -0.009 0.000 0.909 184 Q CA -0.323 55.475 55.803 -0.008 0.000 0.922 184 Q CB 1.062 29.796 28.738 -0.007 0.000 1.215 184 Q HN 0.294 nan 8.270 nan 0.000 0.427 185 D N 2.082 122.477 120.400 -0.009 0.000 2.399 185 D HA 0.107 4.747 4.640 0.000 0.000 0.241 185 D C -0.282 176.012 176.300 -0.010 0.000 1.133 185 D CA 0.521 54.515 54.000 -0.010 0.000 0.890 185 D CB 0.947 41.741 40.800 -0.010 0.000 1.201 185 D HN 0.365 nan 8.370 nan 0.000 0.432 186 E N 0.427 120.620 120.200 -0.012 0.000 2.317 186 E HA 0.533 4.883 4.350 0.000 0.000 0.270 186 E C -0.855 175.737 176.600 -0.013 0.000 0.885 186 E CA -0.720 55.673 56.400 -0.012 0.000 0.760 186 E CB 2.628 32.321 29.700 -0.013 0.000 1.227 186 E HN 0.167 nan 8.360 nan 0.000 0.434 187 L N 2.907 124.123 121.223 -0.013 0.000 2.406 187 L HA 0.457 4.797 4.340 0.000 0.000 0.270 187 L C -1.642 175.220 176.870 -0.014 0.000 0.982 187 L CA -0.450 54.381 54.840 -0.014 0.000 0.843 187 L CB 0.933 42.984 42.059 -0.013 0.000 1.225 187 L HN 0.576 nan 8.230 nan 0.000 0.412 188 D N 4.087 124.478 120.400 -0.015 0.000 2.481 188 D HA 0.424 5.064 4.640 0.000 0.000 0.244 188 D C -0.574 175.717 176.300 -0.016 0.000 1.057 188 D CA -0.204 53.787 54.000 -0.015 0.000 0.848 188 D CB 3.156 43.947 40.800 -0.015 0.000 1.388 188 D HN 0.290 nan 8.370 nan 0.000 0.475 189 V N -0.546 119.360 119.914 -0.014 0.000 2.481 189 V HA 0.789 4.910 4.120 0.000 0.000 0.286 189 V C -0.010 176.076 176.094 -0.014 0.000 1.042 189 V CA -0.560 61.732 62.300 -0.014 0.000 0.928 189 V CB 1.580 33.396 31.823 -0.012 0.000 0.986 189 V HN 0.319 nan 8.190 nan 0.000 0.462 190 V N 2.212 122.117 119.914 -0.015 0.000 3.120 190 V HA 0.461 4.581 4.120 0.000 0.000 0.303 190 V C -0.495 175.592 176.094 -0.013 0.000 1.238 190 V CA -0.562 61.729 62.300 -0.014 0.000 1.008 190 V CB 2.327 34.139 31.823 -0.017 0.000 1.064 190 V HN 1.073 nan 8.190 nan 0.000 0.434 191 E N 2.971 123.164 120.200 -0.010 0.000 2.558 191 E HA 0.439 4.789 4.350 0.000 0.000 0.255 191 E C 0.299 176.895 176.600 -0.007 0.000 0.968 191 E CA 1.092 57.488 56.400 -0.007 0.000 0.939 191 E CB 0.816 30.512 29.700 -0.005 0.000 0.921 191 E HN 1.082 nan 8.360 nan 0.000 0.477 192 G N 1.391 110.190 108.800 -0.001 0.000 2.428 192 G HA2 0.534 4.494 3.960 0.000 0.000 0.305 192 G HA3 0.534 4.494 3.960 0.000 0.000 0.305 192 G C -1.201 173.706 174.900 0.011 0.000 1.260 192 G CA -0.495 44.605 45.100 -0.000 0.000 0.853 192 G HN 0.431 nan 8.290 nan 0.000 0.480 193 M N -0.145 119.460 119.600 0.008 0.000 2.724 193 M HA 0.457 4.937 4.480 0.000 0.000 0.280 193 M C -2.413 173.876 176.300 -0.019 0.000 1.090 193 M CA -0.565 54.753 55.300 0.030 0.000 0.838 193 M CB 2.110 34.767 32.600 0.096 0.000 1.729 193 M HN 0.863 nan 8.290 nan 0.000 0.530 194 Q N 3.342 123.132 119.800 -0.017 0.000 2.372 194 Q HA 0.761 5.101 4.340 0.000 0.000 0.273 194 Q C -2.205 173.784 176.000 -0.019 0.000 1.078 194 Q CA -0.661 55.063 55.803 -0.132 0.000 0.806 194 Q CB 2.244 30.919 28.738 -0.105 0.000 1.332 194 Q HN 0.556 nan 8.270 nan 0.000 0.435 195 F N -0.192 119.758 119.950 0.001 0.000 2.588 195 F HA 0.481 5.008 4.527 0.000 0.000 0.310 195 F C -0.715 175.089 175.800 0.007 0.000 1.082 195 F CA -1.306 56.697 58.000 0.005 0.000 0.929 195 F CB 1.105 40.111 39.000 0.008 0.000 1.254 195 F HN 0.326 nan 8.300 nan 0.000 0.455 196 D N 2.764 123.309 120.400 0.241 0.000 2.541 196 D HA 0.211 4.851 4.640 0.000 0.000 0.231 196 D C -0.404 176.011 176.300 0.191 0.000 1.163 196 D CA 0.557 54.642 54.000 0.143 0.000 1.077 196 D CB -0.179 40.682 40.800 0.100 0.000 1.110 196 D HN 0.447 nan 8.370 nan 0.000 0.499 197 R N -0.145 120.483 120.500 0.213 0.000 2.548 197 R HA 0.592 4.932 4.340 0.000 0.000 0.280 197 R C -0.070 176.280 176.300 0.084 0.000 1.061 197 R CA -0.619 55.602 56.100 0.202 0.000 0.915 197 R CB 1.865 32.391 30.300 0.377 0.000 1.210 197 R HN 0.239 nan 8.270 nan 0.000 0.442 198 G N 1.371 110.175 108.800 0.006 0.000 2.509 198 G HA2 0.383 4.343 3.960 0.000 0.000 0.328 198 G HA3 0.383 4.343 3.960 0.000 0.000 0.328 198 G C -0.952 173.927 174.900 -0.035 0.000 1.194 198 G CA -0.658 44.370 45.100 -0.120 0.000 0.967 198 G HN 0.530 nan 8.290 nan 0.000 0.488 199 Y N -0.928 119.444 120.300 0.119 0.000 2.683 199 Y HA 0.252 4.802 4.550 0.000 0.000 0.340 199 Y C 1.064 177.097 175.900 0.221 0.000 1.245 199 Y CA -0.913 57.305 58.100 0.197 0.000 1.485 199 Y CB 0.311 38.934 38.460 0.272 0.000 1.328 199 Y HN 0.169 nan 8.280 nan 0.000 0.603 200 L N 1.484 123.041 121.223 0.557 0.000 2.492 200 L HA 0.146 4.486 4.340 0.000 0.000 0.223 200 L C 0.655 177.734 176.870 0.348 0.000 1.132 200 L CA 1.030 56.110 54.840 0.401 0.000 0.850 200 L CB -0.106 42.165 42.059 0.353 0.000 0.966 200 L HN 0.757 nan 8.230 nan 0.000 0.454 201 S N -2.125 113.798 115.700 0.372 0.000 2.566 201 S HA 0.364 4.834 4.470 0.000 0.000 0.273 201 S C -2.240 172.190 174.600 -0.282 0.000 1.157 201 S CA -0.923 57.252 58.200 -0.042 0.000 0.938 201 S CB 1.501 64.405 63.200 -0.493 0.000 1.087 201 S HN -0.250 nan 8.310 nan 0.000 0.474 202 P HA -0.028 nan 4.420 nan 0.000 0.220 202 P C 0.388 177.360 177.300 -0.546 0.000 1.148 202 P CA 1.014 63.760 63.100 -0.590 0.000 0.803 202 P CB -0.085 31.388 31.700 -0.378 0.000 0.782 203 Y N -2.803 117.258 120.300 -0.399 0.000 2.680 203 Y HA -0.032 4.518 4.550 0.000 0.000 0.303 203 Y C 1.597 177.336 175.900 -0.267 0.000 1.166 203 Y CA 0.415 58.325 58.100 -0.317 0.000 1.344 203 Y CB -0.970 37.305 38.460 -0.310 0.000 1.002 203 Y HN -0.070 nan 8.280 nan 0.000 0.537 204 F N -0.445 119.441 119.950 -0.106 0.000 2.512 204 F HA 0.093 4.620 4.527 0.000 0.000 0.296 204 F C 1.062 176.784 175.800 -0.130 0.000 1.110 204 F CA -0.704 57.238 58.000 -0.097 0.000 1.446 204 F CB -0.565 38.379 39.000 -0.095 0.000 1.092 204 F HN -0.164 nan 8.300 nan 0.000 0.554 205 I N 2.946 123.475 120.570 -0.068 0.000 2.828 205 I HA -0.184 3.986 4.170 0.000 0.000 0.292 205 I C 1.065 177.174 176.117 -0.014 0.000 1.206 205 I CA 0.379 61.633 61.300 -0.075 0.000 1.420 205 I CB 0.220 38.126 38.000 -0.156 0.000 1.368 205 I HN 0.201 nan 8.210 nan 0.000 0.556 206 N N 6.065 124.771 118.700 0.009 0.000 2.184 206 N HA 0.025 4.765 4.740 0.000 0.000 0.206 206 N C -0.205 175.307 175.510 0.004 0.000 1.151 206 N CA -0.067 52.991 53.050 0.012 0.000 0.878 206 N CB 0.592 39.093 38.487 0.024 0.000 1.014 206 N HN 0.391 nan 8.380 nan 0.000 0.512 207 K N 1.799 122.200 120.400 0.002 0.000 2.624 207 K HA 0.290 4.610 4.320 0.000 0.000 0.200 207 K C -1.988 174.610 176.600 -0.003 0.000 1.036 207 K CA -1.453 54.834 56.287 0.001 0.000 1.029 207 K CB 2.395 34.900 32.500 0.007 0.000 1.317 207 K HN -0.050 nan 8.250 nan 0.000 0.555 208 P HA -0.194 nan 4.420 nan 0.000 0.217 208 P C 0.843 178.138 177.300 -0.008 0.000 1.148 208 P CA 1.221 64.310 63.100 -0.019 0.000 0.828 208 P CB 0.506 32.192 31.700 -0.022 0.000 0.783 209 E N -0.703 119.496 120.200 -0.002 0.000 2.268 209 E HA -0.058 4.292 4.350 0.000 0.000 0.195 209 E C 1.420 178.027 176.600 0.012 0.000 0.995 209 E CA 1.216 57.618 56.400 0.003 0.000 0.836 209 E CB -0.503 29.199 29.700 0.003 0.000 0.763 209 E HN 0.339 nan 8.360 nan 0.000 0.491 210 T N -1.127 113.438 114.554 0.018 0.000 3.040 210 T HA 0.205 4.555 4.350 0.000 0.000 0.250 210 T C 1.065 175.793 174.700 0.048 0.000 1.058 210 T CA 0.428 62.548 62.100 0.033 0.000 0.988 210 T CB 0.645 69.531 68.868 0.031 0.000 0.993 210 T HN 0.267 nan 8.240 nan 0.000 0.519 211 G N 1.904 110.727 108.800 0.038 0.000 2.366 211 G HA2 0.054 4.014 3.960 0.000 0.000 0.299 211 G HA3 0.054 4.014 3.960 0.000 0.000 0.299 211 G C 0.042 175.014 174.900 0.119 0.000 1.020 211 G CA 0.132 45.268 45.100 0.060 0.000 1.026 211 G HN 0.950 nan 8.290 nan 0.000 0.512 212 A N -1.249 121.620 122.820 0.081 0.000 2.566 212 A HA 0.888 5.208 4.320 0.000 0.000 0.292 212 A C -0.504 177.121 177.584 0.069 0.000 1.112 212 A CA -0.345 51.757 52.037 0.109 0.000 0.707 212 A CB 2.063 21.107 19.000 0.074 0.000 1.302 212 A HN 1.274 nan 8.150 nan 0.000 0.409 213 V N 1.520 121.487 119.914 0.089 0.000 2.334 213 V HA 0.392 4.512 4.120 0.000 0.000 0.281 213 V C -0.342 175.769 176.094 0.029 0.000 1.016 213 V CA -0.262 62.072 62.300 0.057 0.000 0.832 213 V CB 1.000 32.869 31.823 0.077 0.000 0.999 213 V HN 0.859 nan 8.190 nan 0.000 0.439 214 E N 5.380 125.588 120.200 0.014 0.000 2.114 214 E HA 0.553 4.903 4.350 0.000 0.000 0.266 214 E C -1.235 175.362 176.600 -0.004 0.000 0.896 214 E CA -0.450 55.950 56.400 0.000 0.000 0.750 214 E CB 1.964 31.663 29.700 -0.002 0.000 1.121 214 E HN 0.550 nan 8.360 nan 0.000 0.413 215 L N 3.108 124.323 121.223 -0.013 0.000 2.313 215 L HA 0.316 4.656 4.340 0.000 0.000 0.283 215 L C 0.186 177.043 176.870 -0.021 0.000 1.013 215 L CA -0.820 54.011 54.840 -0.014 0.000 0.816 215 L CB 1.444 43.493 42.059 -0.018 0.000 1.236 215 L HN 0.322 nan 8.230 nan 0.000 0.419 216 E N 2.283 122.472 120.200 -0.018 0.000 2.152 216 E HA 0.079 4.429 4.350 0.000 0.000 0.285 216 E C 0.393 176.966 176.600 -0.045 0.000 1.043 216 E CA -0.062 56.322 56.400 -0.028 0.000 0.839 216 E CB 1.254 30.942 29.700 -0.020 0.000 1.069 216 E HN 0.697 nan 8.360 nan 0.000 0.399 217 S N 2.407 118.068 115.700 -0.064 0.000 3.243 217 S HA -0.151 4.319 4.470 0.000 0.000 0.333 217 S C -2.307 172.198 174.600 -0.158 0.000 0.913 217 S CA -0.192 57.943 58.200 -0.108 0.000 1.310 217 S CB -1.585 61.546 63.200 -0.115 0.000 0.894 217 S HN 0.249 nan 8.310 nan 0.000 0.498 218 P HA 0.610 nan 4.420 nan 0.000 0.278 218 P C 0.155 177.360 177.300 -0.158 0.000 1.266 218 P CA -0.929 62.124 63.100 -0.078 0.000 0.807 218 P CB 0.350 32.050 31.700 0.001 0.000 1.094 219 F N -0.127 119.818 119.950 -0.007 0.000 2.410 219 F HA 0.346 4.873 4.527 0.000 0.000 0.334 219 F C 0.828 176.626 175.800 -0.003 0.000 1.134 219 F CA 0.166 58.164 58.000 -0.004 0.000 1.227 219 F CB 0.153 39.150 39.000 -0.004 0.000 1.194 219 F HN 0.010 nan 8.300 nan 0.000 0.571 220 I N 3.685 124.366 120.570 0.186 0.000 2.418 220 I HA 0.213 4.383 4.170 0.000 0.000 0.287 220 I C -0.999 175.177 176.117 0.099 0.000 1.008 220 I CA -0.493 60.873 61.300 0.111 0.000 1.104 220 I CB 1.557 39.602 38.000 0.076 0.000 1.264 220 I HN 0.323 nan 8.210 nan 0.000 0.438 221 L N 7.623 128.890 121.223 0.073 0.000 2.290 221 L HA 0.454 4.794 4.340 0.000 0.000 0.284 221 L C -0.761 176.132 176.870 0.038 0.000 1.078 221 L CA -0.259 54.610 54.840 0.048 0.000 0.815 221 L CB 1.080 43.158 42.059 0.031 0.000 1.162 221 L HN 0.658 nan 8.230 nan 0.000 0.435 222 L N 6.251 127.492 121.223 0.029 0.000 2.709 222 L HA 0.394 4.734 4.340 0.000 0.000 0.236 222 L C 0.586 177.461 176.870 0.008 0.000 1.266 222 L CA -0.223 54.627 54.840 0.017 0.000 0.987 222 L CB 0.967 43.035 42.059 0.015 0.000 1.306 222 L HN 0.697 nan 8.230 nan 0.000 0.467 223 A N -0.143 122.682 122.820 0.009 0.000 2.296 223 A HA 0.271 4.591 4.320 0.000 0.000 0.264 223 A C 0.505 178.090 177.584 0.000 0.000 1.097 223 A CA 0.054 52.095 52.037 0.006 0.000 0.811 223 A CB 0.615 19.622 19.000 0.011 0.000 1.072 223 A HN 0.566 nan 8.150 nan 0.000 0.495 224 D N -1.864 118.537 120.400 0.001 0.000 2.502 224 D HA 0.113 4.753 4.640 0.000 0.000 0.232 224 D C 0.472 176.775 176.300 0.004 0.000 1.137 224 D CA 0.301 54.300 54.000 -0.002 0.000 0.827 224 D CB 0.128 40.925 40.800 -0.005 0.000 1.141 224 D HN 0.650 nan 8.370 nan 0.000 0.517 225 K N -0.182 120.222 120.400 0.008 0.000 2.240 225 K HA 0.488 4.808 4.320 0.000 0.000 0.237 225 K C -0.521 176.090 176.600 0.018 0.000 1.027 225 K CA -0.858 55.437 56.287 0.012 0.000 0.937 225 K CB 0.983 33.490 32.500 0.011 0.000 1.171 225 K HN -0.339 nan 8.250 nan 0.000 0.479 226 K N 1.385 121.797 120.400 0.020 0.000 2.310 226 K HA 0.188 4.508 4.320 0.000 0.000 0.290 226 K C -0.577 176.039 176.600 0.026 0.000 1.077 226 K CA -0.313 55.990 56.287 0.026 0.000 0.922 226 K CB 0.426 32.942 32.500 0.026 0.000 1.057 226 K HN 0.426 nan 8.250 nan 0.000 0.479 227 I N 3.721 124.310 120.570 0.031 0.000 2.389 227 I HA -0.037 4.133 4.170 0.000 0.000 0.295 227 I C 1.219 177.357 176.117 0.034 0.000 1.117 227 I CA 0.473 61.792 61.300 0.031 0.000 1.317 227 I CB -0.234 37.787 38.000 0.035 0.000 1.431 227 I HN 0.698 nan 8.210 nan 0.000 0.521 228 S N 4.492 120.208 115.700 0.027 0.000 2.591 228 S HA 0.111 4.581 4.470 0.000 0.000 0.235 228 S C 0.828 175.441 174.600 0.022 0.000 1.074 228 S CA -0.193 58.022 58.200 0.026 0.000 0.925 228 S CB 0.245 63.458 63.200 0.021 0.000 0.818 228 S HN 0.592 nan 8.310 nan 0.000 0.535 229 N N 1.296 120.007 118.700 0.018 0.000 2.498 229 N HA 0.353 5.093 4.740 0.000 0.000 0.287 229 N C 0.429 175.949 175.510 0.016 0.000 1.097 229 N CA -0.399 52.660 53.050 0.014 0.000 0.973 229 N CB 1.130 39.623 38.487 0.010 0.000 1.153 229 N HN 0.301 nan 8.380 nan 0.000 0.472 230 I N 1.916 122.495 120.570 0.014 0.000 3.291 230 I HA 0.043 4.213 4.170 0.000 0.000 0.279 230 I C 2.260 178.382 176.117 0.009 0.000 1.294 230 I CA 0.326 61.635 61.300 0.015 0.000 1.428 230 I CB -0.305 37.704 38.000 0.014 0.000 1.070 230 I HN 0.514 nan 8.210 nan 0.000 0.478 231 R N 1.822 122.326 120.500 0.006 0.000 2.066 231 R HA -0.165 4.175 4.340 0.000 0.000 0.232 231 R C 1.982 178.283 176.300 0.001 0.000 1.131 231 R CA 1.576 57.678 56.100 0.003 0.000 0.955 231 R CB -0.079 30.223 30.300 0.002 0.000 0.851 231 R HN 0.300 nan 8.270 nan 0.000 0.432 232 E N 0.091 120.293 120.200 0.003 0.000 2.273 232 E HA -0.229 4.121 4.350 0.000 0.000 0.198 232 E C 1.734 178.333 176.600 -0.001 0.000 1.002 232 E CA 1.618 58.019 56.400 0.001 0.000 0.828 232 E CB -0.078 29.625 29.700 0.005 0.000 0.747 232 E HN 0.258 nan 8.360 nan 0.000 0.491 233 M N -0.472 119.128 119.600 0.001 0.000 2.193 233 M HA -0.007 4.473 4.480 0.000 0.000 0.265 233 M C 1.682 177.976 176.300 -0.011 0.000 1.071 233 M CA 1.101 56.399 55.300 -0.003 0.000 1.140 233 M CB -0.081 32.522 32.600 0.005 0.000 1.369 233 M HN 0.072 nan 8.290 nan 0.000 0.423 234 L N 0.130 121.348 121.223 -0.009 0.000 2.103 234 L HA -0.258 4.082 4.340 0.000 0.000 0.215 234 L C -0.547 176.311 176.870 -0.021 0.000 1.080 234 L CA 1.466 56.298 54.840 -0.013 0.000 0.764 234 L CB -2.676 39.378 42.059 -0.009 0.000 0.890 234 L HN 0.266 nan 8.230 nan 0.000 0.435 235 P HA -0.135 nan 4.420 nan 0.000 0.214 235 P C 1.848 179.119 177.300 -0.048 0.000 1.162 235 P CA 2.040 65.121 63.100 -0.032 0.000 0.879 235 P CB -0.237 31.447 31.700 -0.028 0.000 0.786 236 V N -2.503 117.381 119.914 -0.049 0.000 2.453 236 V HA -0.112 4.008 4.120 0.000 0.000 0.247 236 V C 2.520 178.566 176.094 -0.081 0.000 1.048 236 V CA 1.287 63.543 62.300 -0.074 0.000 1.049 236 V CB -1.932 29.855 31.823 -0.059 0.000 0.672 236 V HN -0.097 nan 8.190 nan 0.000 0.457 237 L N 0.485 121.678 121.223 -0.050 0.000 2.465 237 L HA 0.079 4.419 4.340 0.000 0.000 0.224 237 L C 2.372 179.216 176.870 -0.043 0.000 1.145 237 L CA 1.846 56.662 54.840 -0.039 0.000 0.834 237 L CB -0.421 41.629 42.059 -0.015 0.000 0.944 237 L HN 0.548 nan 8.230 nan 0.000 0.451 238 E N -1.399 118.771 120.200 -0.049 0.000 2.364 238 E HA 0.008 4.358 4.350 0.000 0.000 0.196 238 E C 1.949 178.511 176.600 -0.064 0.000 0.990 238 E CA 0.638 57.012 56.400 -0.044 0.000 0.886 238 E CB 0.245 29.925 29.700 -0.034 0.000 0.866 238 E HN 0.506 nan 8.360 nan 0.000 0.493 239 A N 0.962 123.723 122.820 -0.097 0.000 1.903 239 A HA -0.046 4.274 4.320 0.000 0.000 0.213 239 A C 2.179 179.646 177.584 -0.195 0.000 1.185 239 A CA 1.080 53.033 52.037 -0.139 0.000 0.628 239 A CB -0.455 18.442 19.000 -0.170 0.000 0.830 239 A HN 0.244 nan 8.150 nan 0.000 0.446 240 V N -3.230 116.553 119.914 -0.218 0.000 3.573 240 V HA 0.357 4.477 4.120 0.000 0.000 0.270 240 V C 1.849 177.906 176.094 -0.061 0.000 1.221 240 V CA 1.179 63.351 62.300 -0.214 0.000 1.163 240 V CB -0.744 30.959 31.823 -0.200 0.000 0.847 240 V HN 0.442 nan 8.190 nan 0.000 0.468 241 A N 0.985 123.774 122.820 -0.051 0.000 1.871 241 A HA 0.135 4.455 4.320 0.000 0.000 0.211 241 A C 2.204 179.783 177.584 -0.007 0.000 1.207 241 A CA 1.075 53.103 52.037 -0.016 0.000 0.620 241 A CB -0.294 18.696 19.000 -0.016 0.000 0.860 241 A HN 0.476 nan 8.150 nan 0.000 0.450 242 K N 0.185 120.572 120.400 -0.021 0.000 2.439 242 K HA 0.133 4.453 4.320 0.000 0.000 0.197 242 K C 1.622 178.224 176.600 0.003 0.000 1.041 242 K CA 0.655 56.935 56.287 -0.010 0.000 0.970 242 K CB -0.090 32.399 32.500 -0.019 0.000 0.773 242 K HN 0.412 nan 8.250 nan 0.000 0.479 243 A N 0.853 123.675 122.820 0.002 0.000 2.208 243 A HA 0.155 4.475 4.320 0.000 0.000 0.209 243 A C 1.312 178.959 177.584 0.105 0.000 1.161 243 A CA 0.609 52.684 52.037 0.062 0.000 0.782 243 A CB -0.331 18.706 19.000 0.062 0.000 0.816 243 A HN 0.342 nan 8.150 nan 0.000 0.477 244 G N -0.189 108.652 108.800 0.069 0.000 2.323 244 G HA2 -0.264 3.696 3.960 0.000 0.000 0.292 244 G HA3 -0.264 3.696 3.960 0.000 0.000 0.292 244 G C 0.007 174.961 174.900 0.091 0.000 1.040 244 G CA 0.971 46.109 45.100 0.065 0.000 0.942 244 G HN 0.591 nan 8.290 nan 0.000 0.506 245 K N -0.475 120.006 120.400 0.136 0.000 2.477 245 K HA 0.507 4.827 4.320 0.000 0.000 0.255 245 K C -2.624 174.068 176.600 0.153 0.000 0.952 245 K CA -2.121 54.264 56.287 0.165 0.000 0.826 245 K CB 2.624 35.299 32.500 0.292 0.000 1.331 245 K HN -0.023 nan 8.250 nan 0.000 0.437 246 P HA 0.210 nan 4.420 nan 0.000 0.275 246 P C -1.180 176.195 177.300 0.125 0.000 1.266 246 P CA -0.646 62.503 63.100 0.082 0.000 0.793 246 P CB 0.607 32.330 31.700 0.037 0.000 1.074 247 L N 0.997 122.262 121.223 0.070 0.000 2.505 247 L HA 0.409 4.749 4.340 0.000 0.000 0.266 247 L C -1.746 175.130 176.870 0.011 0.000 0.954 247 L CA -0.755 54.133 54.840 0.079 0.000 0.852 247 L CB 1.548 43.645 42.059 0.063 0.000 1.282 247 L HN 0.281 nan 8.230 nan 0.000 0.403 248 L N 6.026 127.264 121.223 0.025 0.000 2.282 248 L HA 0.531 4.871 4.340 0.000 0.000 0.288 248 L C -0.613 176.265 176.870 0.014 0.000 1.033 248 L CA -0.452 54.385 54.840 -0.005 0.000 0.807 248 L CB 1.670 43.738 42.059 0.015 0.000 1.209 248 L HN 0.609 nan 8.230 nan 0.000 0.423 249 I N 6.082 126.646 120.570 -0.010 0.000 2.354 249 I HA 0.380 4.550 4.170 0.000 0.000 0.292 249 I C -0.322 175.820 176.117 0.041 0.000 0.989 249 I CA -0.405 60.904 61.300 0.016 0.000 1.188 249 I CB 1.842 39.846 38.000 0.006 0.000 1.342 249 I HN 0.439 nan 8.210 nan 0.000 0.457 250 I N 6.262 126.861 120.570 0.049 0.000 2.411 250 I HA 0.707 4.877 4.170 0.000 0.000 0.284 250 I C -0.073 176.054 176.117 0.017 0.000 1.012 250 I CA -0.097 61.232 61.300 0.048 0.000 1.119 250 I CB 1.544 39.575 38.000 0.053 0.000 1.261 250 I HN 0.690 nan 8.210 nan 0.000 0.448 251 A N 4.674 127.505 122.820 0.019 0.000 2.568 251 A HA 0.511 4.831 4.320 0.000 0.000 0.291 251 A C 0.722 178.315 177.584 0.015 0.000 1.159 251 A CA -0.493 51.551 52.037 0.011 0.000 0.679 251 A CB 1.137 20.150 19.000 0.021 0.000 1.285 251 A HN 0.562 nan 8.150 nan 0.000 0.428 252 E N 0.111 120.320 120.200 0.016 0.000 2.086 252 E HA -0.203 4.147 4.350 0.000 0.000 0.205 252 E C -0.071 176.551 176.600 0.037 0.000 1.027 252 E CA 2.129 58.544 56.400 0.025 0.000 0.830 252 E CB 0.110 29.825 29.700 0.026 0.000 0.751 252 E HN 0.598 nan 8.360 nan 0.000 0.456 253 D N -2.446 117.979 120.400 0.043 0.000 2.792 253 D HA 0.196 4.836 4.640 0.000 0.000 0.335 253 D C -1.660 174.677 176.300 0.061 0.000 1.353 253 D CA -0.437 53.596 54.000 0.056 0.000 0.839 253 D CB 1.748 42.579 40.800 0.052 0.000 1.396 253 D HN -0.205 nan 8.370 nan 0.000 0.479 254 V N 1.696 121.656 119.914 0.077 0.000 2.488 254 V HA 0.326 4.446 4.120 0.000 0.000 0.293 254 V C -0.349 175.790 176.094 0.074 0.000 1.027 254 V CA -0.677 61.671 62.300 0.080 0.000 0.862 254 V CB 1.512 33.400 31.823 0.109 0.000 1.008 254 V HN 0.405 nan 8.190 nan 0.000 0.428 255 E N 2.482 122.715 120.200 0.055 0.000 2.343 255 E HA 0.481 4.831 4.350 0.000 0.000 0.269 255 E C 1.439 178.063 176.600 0.040 0.000 1.047 255 E CA 0.823 57.249 56.400 0.044 0.000 0.874 255 E CB 1.549 31.268 29.700 0.032 0.000 1.033 255 E HN 0.704 nan 8.360 nan 0.000 0.409 256 G N 2.799 111.619 108.800 0.032 0.000 2.740 256 G HA2 -0.473 3.487 3.960 0.000 0.000 0.224 256 G HA3 -0.473 3.487 3.960 0.000 0.000 0.224 256 G C 1.307 176.217 174.900 0.015 0.000 1.156 256 G CA 1.497 46.609 45.100 0.020 0.000 0.766 256 G HN 0.761 nan 8.290 nan 0.000 0.623 257 E N 0.369 120.578 120.200 0.015 0.000 2.136 257 E HA -0.202 4.148 4.350 0.000 0.000 0.202 257 E C 2.503 179.113 176.600 0.016 0.000 1.019 257 E CA 1.635 58.042 56.400 0.011 0.000 0.819 257 E CB -0.279 29.428 29.700 0.012 0.000 0.739 257 E HN 0.491 nan 8.360 nan 0.000 0.458 258 A N -0.083 122.753 122.820 0.028 0.000 2.167 258 A HA 0.152 4.472 4.320 0.000 0.000 0.208 258 A C 1.855 179.475 177.584 0.061 0.000 1.198 258 A CA -0.017 52.043 52.037 0.039 0.000 0.863 258 A CB -0.118 18.906 19.000 0.040 0.000 0.904 258 A HN 0.337 nan 8.150 nan 0.000 0.484 259 L N -0.134 121.128 121.223 0.065 0.000 1.988 259 L HA -0.019 4.322 4.340 0.000 0.000 0.207 259 L C 2.646 179.540 176.870 0.040 0.000 1.071 259 L CA 1.793 56.688 54.840 0.092 0.000 0.744 259 L CB -0.361 41.749 42.059 0.086 0.000 0.893 259 L HN 0.296 nan 8.230 nan 0.000 0.433 260 A N -0.642 122.175 122.820 -0.005 0.000 2.024 260 A HA -0.212 4.108 4.320 0.000 0.000 0.220 260 A C 2.261 179.813 177.584 -0.053 0.000 1.164 260 A CA 2.224 54.226 52.037 -0.057 0.000 0.643 260 A CB -1.228 17.738 19.000 -0.056 0.000 0.806 260 A HN 0.681 nan 8.150 nan 0.000 0.451 261 T N -1.179 113.368 114.554 -0.013 0.000 2.732 261 T HA -0.029 4.321 4.350 0.000 0.000 0.261 261 T C 1.854 176.566 174.700 0.019 0.000 1.040 261 T CA 1.203 63.301 62.100 -0.004 0.000 1.145 261 T CB -0.577 68.296 68.868 0.008 0.000 0.866 261 T HN 0.276 nan 8.240 nan 0.000 0.427 262 L N 0.845 122.107 121.223 0.066 0.000 2.079 262 L HA -0.093 4.247 4.340 0.000 0.000 0.210 262 L C 2.887 179.851 176.870 0.157 0.000 1.081 262 L CA 0.842 55.764 54.840 0.136 0.000 0.752 262 L CB -0.687 41.501 42.059 0.214 0.000 0.896 262 L HN 0.183 nan 8.230 nan 0.000 0.433 263 V N -0.511 119.425 119.914 0.036 0.000 2.233 263 V HA -0.284 3.836 4.120 0.000 0.000 0.247 263 V C 2.340 178.370 176.094 -0.107 0.000 1.050 263 V CA 1.923 64.138 62.300 -0.141 0.000 1.010 263 V CB -0.362 31.280 31.823 -0.300 0.000 0.637 263 V HN 0.230 nan 8.190 nan 0.000 0.444 264 V N 0.466 120.311 119.914 -0.114 0.000 2.626 264 V HA -0.193 3.927 4.120 0.000 0.000 0.252 264 V C 2.240 178.315 176.094 -0.032 0.000 1.067 264 V CA 1.825 64.067 62.300 -0.097 0.000 1.081 264 V CB -1.039 30.723 31.823 -0.102 0.000 0.686 264 V HN 0.624 nan 8.190 nan 0.000 0.468 265 N N 0.766 119.467 118.700 0.002 0.000 2.289 265 N HA -0.160 4.581 4.740 0.000 0.000 0.184 265 N C 1.912 177.450 175.510 0.046 0.000 1.016 265 N CA 2.061 55.126 53.050 0.026 0.000 0.872 265 N CB 0.236 38.748 38.487 0.042 0.000 0.973 265 N HN 0.737 nan 8.380 nan 0.000 0.433 266 T N -1.416 113.181 114.554 0.072 0.000 2.980 266 T HA 0.045 4.395 4.350 0.000 0.000 0.239 266 T C 1.377 176.115 174.700 0.064 0.000 1.011 266 T CA -0.079 62.078 62.100 0.094 0.000 1.171 266 T CB -0.459 68.521 68.868 0.187 0.000 0.873 266 T HN 0.194 nan 8.240 nan 0.000 0.431 267 M N 2.277 121.906 119.600 0.050 0.000 2.921 267 M HA 0.358 4.838 4.480 0.000 0.000 0.319 267 M C -0.379 175.930 176.300 0.015 0.000 1.710 267 M CA 0.083 55.407 55.300 0.039 0.000 1.471 267 M CB -0.544 32.085 32.600 0.048 0.000 1.832 267 M HN 0.129 nan 8.290 nan 0.000 0.467 268 R N 2.118 122.630 120.500 0.019 0.000 2.994 268 R HA -0.110 4.230 4.340 0.000 0.000 0.267 268 R C -0.338 175.965 176.300 0.005 0.000 0.914 268 R CA 1.001 57.106 56.100 0.008 0.000 0.668 268 R CB -1.961 28.340 30.300 0.001 0.000 1.524 268 R HN 1.148 nan 8.270 nan 0.000 0.478 269 G N -0.372 108.436 108.800 0.013 0.000 2.559 269 G HA2 0.498 4.458 3.960 0.000 0.000 0.291 269 G HA3 0.498 4.458 3.960 0.000 0.000 0.291 269 G C 0.803 175.713 174.900 0.017 0.000 1.424 269 G CA -0.598 44.510 45.100 0.012 0.000 0.786 269 G HN 0.068 nan 8.290 nan 0.000 0.485 270 I N -0.327 120.252 120.570 0.014 0.000 2.034 270 I HA -0.103 4.067 4.170 0.000 0.000 0.228 270 I C 1.065 177.194 176.117 0.021 0.000 1.041 270 I CA 1.127 62.436 61.300 0.015 0.000 1.321 270 I CB -0.408 37.598 38.000 0.009 0.000 1.062 270 I HN 0.121 nan 8.210 nan 0.000 0.389 271 V N 2.090 122.018 119.914 0.023 0.000 2.439 271 V HA 0.079 4.199 4.120 0.000 0.000 0.271 271 V C 0.122 176.242 176.094 0.042 0.000 1.040 271 V CA -0.419 61.898 62.300 0.029 0.000 1.002 271 V CB 0.352 32.188 31.823 0.022 0.000 1.000 271 V HN 0.217 nan 8.190 nan 0.000 0.477 272 K N 4.456 124.882 120.400 0.043 0.000 2.284 272 K HA 0.576 4.896 4.320 0.000 0.000 0.287 272 K C -0.443 176.181 176.600 0.041 0.000 1.081 272 K CA -0.295 56.025 56.287 0.055 0.000 0.910 272 K CB 0.993 33.522 32.500 0.048 0.000 1.088 272 K HN 0.763 nan 8.250 nan 0.000 0.478 273 V N -0.214 119.725 119.914 0.040 0.000 3.156 273 V HA 0.989 5.109 4.120 0.000 0.000 0.310 273 V C -1.314 174.648 176.094 -0.221 0.000 1.234 273 V CA -1.005 61.270 62.300 -0.042 0.000 1.065 273 V CB 1.760 33.567 31.823 -0.026 0.000 1.088 273 V HN 0.712 nan 8.190 nan 0.000 0.451 274 A N 0.116 122.668 122.820 -0.446 0.000 2.604 274 A HA 1.052 5.372 4.320 0.000 0.000 0.295 274 A C -0.590 176.599 177.584 -0.660 0.000 1.067 274 A CA -0.230 51.133 52.037 -1.123 0.000 0.683 274 A CB 1.404 19.917 19.000 -0.812 0.000 1.281 274 A HN 2.635 nan 8.150 nan 0.000 0.407 275 A N 0.259 122.662 122.820 -0.695 0.000 2.435 275 A HA 0.915 5.235 4.320 0.000 0.000 0.304 275 A C -0.503 177.092 177.584 0.018 0.000 1.064 275 A CA -0.069 51.867 52.037 -0.168 0.000 0.727 275 A CB 1.481 20.462 19.000 -0.031 0.000 1.284 275 A HN 2.361 nan 8.150 nan 0.000 0.415 276 V N -1.098 118.865 119.914 0.082 0.000 3.049 276 V HA 0.632 4.752 4.120 0.000 0.000 0.309 276 V C -0.458 175.718 176.094 0.137 0.000 1.148 276 V CA -1.271 61.118 62.300 0.148 0.000 0.990 276 V CB 1.427 33.361 31.823 0.186 0.000 1.039 276 V HN 0.899 nan 8.190 nan 0.000 0.430 277 K N 1.801 122.279 120.400 0.130 0.000 2.380 277 K HA 0.596 4.916 4.320 0.000 0.000 0.267 277 K C 0.499 177.125 176.600 0.043 0.000 0.990 277 K CA 0.424 56.761 56.287 0.084 0.000 0.946 277 K CB 0.852 33.399 32.500 0.077 0.000 0.937 277 K HN 1.127 nan 8.250 nan 0.000 0.491 278 A N 3.529 126.333 122.820 -0.027 0.000 2.386 278 A HA 0.255 4.575 4.320 0.000 0.000 0.248 278 A C -2.100 175.372 177.584 -0.187 0.000 1.082 278 A CA -1.196 50.746 52.037 -0.157 0.000 0.789 278 A CB -0.285 18.646 19.000 -0.114 0.000 1.025 278 A HN 0.468 nan 8.150 nan 0.000 0.490 279 P HA 0.406 nan 4.420 nan 0.000 0.275 279 P C 0.538 177.781 177.300 -0.096 0.000 1.228 279 P CA 1.390 64.341 63.100 -0.249 0.000 0.786 279 P CB 0.616 32.053 31.700 -0.440 0.000 0.927 280 G N 2.022 110.840 108.800 0.031 0.000 2.860 280 G HA2 -0.028 3.932 3.960 0.000 0.000 0.553 280 G HA3 -0.028 3.932 3.960 0.000 0.000 0.553 280 G C -0.956 174.049 174.900 0.176 0.000 1.439 280 G CA -0.289 44.863 45.100 0.087 0.000 0.879 280 G HN 0.665 nan 8.290 nan 0.000 0.545 281 F N -1.194 118.753 119.950 -0.005 0.000 2.578 281 F HA 0.822 5.349 4.527 0.000 0.000 0.311 281 F C 0.972 176.775 175.800 0.006 0.000 1.094 281 F CA -0.062 57.938 58.000 0.000 0.000 0.923 281 F CB 1.267 40.273 39.000 0.011 0.000 1.230 281 F HN 2.387 nan 8.300 nan 0.000 0.450 282 G N 2.304 111.141 108.800 0.062 0.000 2.536 282 G HA2 -0.321 3.639 3.960 0.000 0.000 0.280 282 G HA3 -0.321 3.639 3.960 0.000 0.000 0.280 282 G C 0.376 175.234 174.900 -0.071 0.000 1.152 282 G CA 0.529 45.627 45.100 -0.003 0.000 0.970 282 G HN 0.759 nan 8.290 nan 0.000 0.549 283 D N 0.534 120.875 120.400 -0.098 0.000 2.264 283 D HA 0.004 4.644 4.640 0.000 0.000 0.208 283 D C 2.459 178.693 176.300 -0.110 0.000 0.966 283 D CA 1.160 55.110 54.000 -0.083 0.000 0.864 283 D CB -0.122 40.640 40.800 -0.064 0.000 0.933 283 D HN 0.287 nan 8.370 nan 0.000 0.499 284 R N 1.055 121.446 120.500 -0.181 0.000 2.062 284 R HA -0.018 4.322 4.340 0.000 0.000 0.231 284 R C 2.231 178.452 176.300 -0.131 0.000 1.136 284 R CA 1.033 57.027 56.100 -0.177 0.000 0.948 284 R CB -0.377 29.761 30.300 -0.270 0.000 0.845 284 R HN 0.146 nan 8.270 nan 0.000 0.430 285 R N 1.025 121.452 120.500 -0.122 0.000 2.139 285 R HA -0.171 4.169 4.340 0.000 0.000 0.243 285 R C 1.293 177.548 176.300 -0.075 0.000 1.145 285 R CA 1.507 57.553 56.100 -0.089 0.000 0.976 285 R CB -0.247 30.020 30.300 -0.055 0.000 0.866 285 R HN 0.084 nan 8.270 nan 0.000 0.449 286 K N 0.822 121.184 120.400 -0.062 0.000 1.988 286 K HA -0.172 4.148 4.320 0.000 0.000 0.221 286 K C 2.214 178.783 176.600 -0.050 0.000 1.053 286 K CA 1.992 58.250 56.287 -0.048 0.000 0.959 286 K CB -0.565 31.911 32.500 -0.040 0.000 0.728 286 K HN 0.353 nan 8.250 nan 0.000 0.447 287 A N 1.340 124.127 122.820 -0.055 0.000 1.929 287 A HA -0.069 4.251 4.320 0.000 0.000 0.216 287 A C 2.222 179.771 177.584 -0.058 0.000 1.176 287 A CA 1.114 53.121 52.037 -0.050 0.000 0.628 287 A CB -0.347 18.624 19.000 -0.048 0.000 0.816 287 A HN 0.206 nan 8.150 nan 0.000 0.444 288 M N -1.166 118.388 119.600 -0.077 0.000 2.202 288 M HA -0.141 4.339 4.480 0.000 0.000 0.262 288 M C 2.125 178.359 176.300 -0.110 0.000 1.063 288 M CA 1.356 56.600 55.300 -0.094 0.000 1.097 288 M CB -0.514 32.017 32.600 -0.116 0.000 1.382 288 M HN 0.499 nan 8.290 nan 0.000 0.413 289 L N 0.053 121.214 121.223 -0.103 0.000 2.162 289 L HA -0.124 4.216 4.340 0.000 0.000 0.205 289 L C 2.339 179.176 176.870 -0.055 0.000 1.086 289 L CA 1.537 56.318 54.840 -0.097 0.000 0.778 289 L CB -0.580 41.429 42.059 -0.084 0.000 0.928 289 L HN 0.188 nan 8.230 nan 0.000 0.446 290 Q N -0.168 119.606 119.800 -0.043 0.000 2.226 290 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 290 Q C 1.624 177.613 176.000 -0.019 0.000 0.975 290 Q CA 1.861 57.649 55.803 -0.026 0.000 0.866 290 Q CB -0.246 28.477 28.738 -0.024 0.000 0.915 290 Q HN 0.520 nan 8.270 nan 0.000 0.440 291 D N -0.357 120.028 120.400 -0.025 0.000 2.097 291 D HA -0.135 4.505 4.640 0.000 0.000 0.195 291 D C 1.728 178.030 176.300 0.004 0.000 0.989 291 D CA 1.450 55.443 54.000 -0.012 0.000 0.827 291 D CB -0.164 40.626 40.800 -0.016 0.000 0.966 291 D HN 0.387 nan 8.370 nan 0.000 0.456 292 I N 0.868 121.441 120.570 0.003 0.000 2.315 292 I HA -0.219 3.951 4.170 0.000 0.000 0.248 292 I C 2.450 178.583 176.117 0.027 0.000 1.117 292 I CA 0.804 62.124 61.300 0.034 0.000 1.404 292 I CB -0.386 37.641 38.000 0.045 0.000 1.071 292 I HN -0.079 nan 8.210 nan 0.000 0.419 293 A N 1.292 124.119 122.820 0.012 0.000 1.859 293 A HA -0.264 4.056 4.320 0.000 0.000 0.217 293 A C 2.428 180.020 177.584 0.014 0.000 1.198 293 A CA 2.927 54.972 52.037 0.014 0.000 0.629 293 A CB -1.361 17.642 19.000 0.005 0.000 0.830 293 A HN 0.403 nan 8.150 nan 0.000 0.446 294 T N 0.025 114.584 114.554 0.008 0.000 2.699 294 T HA -0.207 4.143 4.350 0.000 0.000 0.268 294 T C 1.819 176.524 174.700 0.009 0.000 1.036 294 T CA 1.712 63.816 62.100 0.007 0.000 1.147 294 T CB -0.457 68.412 68.868 0.002 0.000 0.862 294 T HN 0.361 nan 8.240 nan 0.000 0.446 295 L N 1.672 122.904 121.223 0.014 0.000 2.141 295 L HA -0.014 4.327 4.340 0.000 0.000 0.209 295 L C 2.337 179.215 176.870 0.013 0.000 1.094 295 L CA 1.971 56.820 54.840 0.016 0.000 0.763 295 L CB -0.774 41.300 42.059 0.026 0.000 0.908 295 L HN 0.424 nan 8.230 nan 0.000 0.437 296 T N -4.219 110.346 114.554 0.018 0.000 3.069 296 T HA 0.333 4.683 4.350 0.000 0.000 0.252 296 T C 1.316 176.025 174.700 0.014 0.000 1.053 296 T CA 0.142 62.250 62.100 0.015 0.000 0.964 296 T CB -0.282 68.601 68.868 0.025 0.000 1.005 296 T HN 0.556 nan 8.240 nan 0.000 0.532 297 G N 0.707 109.515 108.800 0.015 0.000 2.283 297 G HA2 -0.019 3.941 3.960 0.000 0.000 0.280 297 G HA3 -0.019 3.941 3.960 0.000 0.000 0.280 297 G C 0.365 175.281 174.900 0.027 0.000 1.029 297 G CA -0.074 45.036 45.100 0.017 0.000 0.840 297 G HN 1.054 nan 8.290 nan 0.000 0.505 298 G N -1.630 107.188 108.800 0.030 0.000 2.509 298 G HA2 0.741 4.701 3.960 0.000 0.000 0.328 298 G HA3 0.741 4.701 3.960 0.000 0.000 0.328 298 G C -0.260 174.656 174.900 0.027 0.000 1.194 298 G CA 0.158 45.281 45.100 0.038 0.000 0.967 298 G HN 0.537 nan 8.290 nan 0.000 0.488 299 T N 0.220 114.789 114.554 0.026 0.000 2.824 299 T HA 0.467 4.817 4.350 0.000 0.000 0.280 299 T C 0.267 174.974 174.700 0.013 0.000 0.995 299 T CA -0.358 61.751 62.100 0.016 0.000 1.009 299 T CB 1.500 70.377 68.868 0.015 0.000 0.955 299 T HN 0.686 nan 8.240 nan 0.000 0.452 300 V N 1.532 121.450 119.914 0.006 0.000 2.461 300 V HA 0.485 4.605 4.120 0.000 0.000 0.275 300 V C -0.108 175.986 176.094 0.001 0.000 1.047 300 V CA -0.810 61.491 62.300 0.001 0.000 0.955 300 V CB -0.079 31.740 31.823 -0.006 0.000 0.988 300 V HN 0.729 nan 8.190 nan 0.000 0.471 301 I N 4.604 125.175 120.570 0.002 0.000 2.241 301 I HA 0.244 4.414 4.170 0.000 0.000 0.294 301 I C 0.724 176.840 176.117 -0.000 0.000 1.145 301 I CA 0.752 62.053 61.300 0.001 0.000 1.261 301 I CB 0.090 38.092 38.000 0.003 0.000 1.475 301 I HN 0.664 nan 8.210 nan 0.000 0.533 302 S N 4.567 120.266 115.700 -0.001 0.000 2.513 302 S HA 0.244 4.714 4.470 0.000 0.000 0.276 302 S C 1.131 175.731 174.600 -0.000 0.000 1.254 302 S CA -0.785 57.413 58.200 -0.002 0.000 1.053 302 S CB 1.418 64.615 63.200 -0.004 0.000 0.958 302 S HN 0.461 nan 8.310 nan 0.000 0.491 303 E N 2.403 122.603 120.200 0.001 0.000 2.208 303 E HA -0.121 4.229 4.350 0.000 0.000 0.193 303 E C 0.880 177.481 176.600 0.001 0.000 0.988 303 E CA 0.849 57.250 56.400 0.002 0.000 0.828 303 E CB -0.069 29.633 29.700 0.004 0.000 0.763 303 E HN 0.727 nan 8.360 nan 0.000 0.478 304 E N 0.141 120.341 120.200 0.000 0.000 2.533 304 E HA -0.017 4.333 4.350 0.000 0.000 0.201 304 E C 1.408 178.008 176.600 -0.001 0.000 1.097 304 E CA 0.278 56.677 56.400 -0.000 0.000 0.887 304 E CB 0.029 29.728 29.700 -0.001 0.000 0.855 304 E HN 0.287 nan 8.360 nan 0.000 0.540 305 I N -2.066 118.503 120.570 -0.001 0.000 4.312 305 I HA 0.242 4.412 4.170 0.000 0.000 0.324 305 I C 1.527 177.644 176.117 -0.001 0.000 1.298 305 I CA 0.313 61.612 61.300 -0.001 0.000 1.231 305 I CB 1.003 39.002 38.000 -0.002 0.000 1.152 305 I HN 0.232 nan 8.210 nan 0.000 0.421 306 G N 1.462 110.262 108.800 -0.000 0.000 2.352 306 G HA2 -0.206 3.754 3.960 0.000 0.000 0.204 306 G HA3 -0.206 3.754 3.960 0.000 0.000 0.204 306 G C 0.366 175.266 174.900 -0.000 0.000 1.004 306 G CA -0.397 44.703 45.100 -0.000 0.000 0.648 306 G HN 0.168 nan 8.290 nan 0.000 0.491 307 M N 1.559 121.158 119.600 -0.000 0.000 2.248 307 M HA 0.534 5.014 4.480 0.000 0.000 0.345 307 M C 0.410 176.710 176.300 -0.000 0.000 1.243 307 M CA 0.709 56.009 55.300 -0.001 0.000 1.090 307 M CB 0.744 33.343 32.600 -0.001 0.000 1.683 307 M HN 0.271 nan 8.290 nan 0.000 0.450 308 E N 1.685 121.885 120.200 -0.001 0.000 2.316 308 E HA 0.378 4.728 4.350 0.000 0.000 0.258 308 E C 0.196 176.795 176.600 -0.002 0.000 0.952 308 E CA -0.649 55.751 56.400 -0.000 0.000 0.818 308 E CB 1.499 31.199 29.700 -0.000 0.000 1.260 308 E HN 0.743 nan 8.360 nan 0.000 0.416 309 L N 0.921 122.143 121.223 -0.001 0.000 2.217 309 L HA -0.062 4.278 4.340 0.000 0.000 0.211 309 L C 1.951 178.817 176.870 -0.007 0.000 1.107 309 L CA 0.860 55.698 54.840 -0.003 0.000 0.783 309 L CB -0.229 41.830 42.059 0.000 0.000 0.919 309 L HN 0.571 nan 8.230 nan 0.000 0.442 310 E N 0.683 120.879 120.200 -0.006 0.000 2.268 310 E HA -0.165 4.185 4.350 0.000 0.000 0.195 310 E C 0.564 177.158 176.600 -0.010 0.000 0.995 310 E CA 0.846 57.241 56.400 -0.008 0.000 0.836 310 E CB 0.096 29.793 29.700 -0.006 0.000 0.763 310 E HN 0.314 nan 8.360 nan 0.000 0.491 311 K N 0.548 120.943 120.400 -0.008 0.000 3.000 311 K HA 0.332 4.652 4.320 0.000 0.000 0.239 311 K C -0.964 175.630 176.600 -0.010 0.000 1.269 311 K CA -0.208 56.074 56.287 -0.008 0.000 1.220 311 K CB 1.531 34.027 32.500 -0.005 0.000 1.645 311 K HN -0.031 nan 8.250 nan 0.000 0.423 312 A N 0.200 123.011 122.820 -0.015 0.000 2.488 312 A HA 0.680 5.000 4.320 0.000 0.000 0.298 312 A C -0.487 177.080 177.584 -0.030 0.000 1.044 312 A CA -0.646 51.380 52.037 -0.017 0.000 0.693 312 A CB 1.256 20.247 19.000 -0.014 0.000 1.272 312 A HN 0.214 nan 8.150 nan 0.000 0.402 313 T N 1.510 116.045 114.554 -0.031 0.000 2.905 313 T HA 0.462 4.812 4.350 0.000 0.000 0.283 313 T C 1.390 176.053 174.700 -0.061 0.000 1.031 313 T CA -0.562 61.509 62.100 -0.049 0.000 1.002 313 T CB 0.731 69.577 68.868 -0.036 0.000 1.200 313 T HN 0.401 nan 8.240 nan 0.000 0.560 314 L N 0.829 121.991 121.223 -0.103 0.000 2.043 314 L HA -0.165 4.175 4.340 0.000 0.000 0.212 314 L C 2.693 179.572 176.870 0.014 0.000 1.075 314 L CA 1.791 56.553 54.840 -0.129 0.000 0.752 314 L CB -1.115 40.822 42.059 -0.203 0.000 0.891 314 L HN 0.850 nan 8.230 nan 0.000 0.432 315 E N -0.423 119.788 120.200 0.019 0.000 2.333 315 E HA -0.266 4.084 4.350 0.000 0.000 0.200 315 E C 1.003 177.628 176.600 0.041 0.000 1.010 315 E CA 1.572 57.996 56.400 0.041 0.000 0.841 315 E CB -0.395 29.319 29.700 0.023 0.000 0.757 315 E HN 0.573 nan 8.360 nan 0.000 0.508 316 D N 0.290 120.707 120.400 0.029 0.000 2.271 316 D HA 0.041 4.681 4.640 0.000 0.000 0.206 316 D C 0.326 176.656 176.300 0.049 0.000 0.967 316 D CA 0.163 54.180 54.000 0.028 0.000 0.867 316 D CB 0.127 40.934 40.800 0.011 0.000 0.960 316 D HN 0.120 nan 8.370 nan 0.000 0.509 317 L N 1.288 122.556 121.223 0.074 0.000 2.426 317 L HA 0.282 4.622 4.340 0.000 0.000 0.271 317 L C 1.459 178.421 176.870 0.153 0.000 1.169 317 L CA -0.043 54.871 54.840 0.125 0.000 0.836 317 L CB 0.526 42.691 42.059 0.178 0.000 1.112 317 L HN -0.138 nan 8.230 nan 0.000 0.465 318 G N 2.106 110.976 108.800 0.117 0.000 2.621 318 G HA2 0.450 4.410 3.960 0.000 0.000 0.271 318 G HA3 0.450 4.410 3.960 0.000 0.000 0.271 318 G C -0.741 174.196 174.900 0.062 0.000 1.236 318 G CA -0.328 44.819 45.100 0.078 0.000 0.958 318 G HN 0.560 nan 8.290 nan 0.000 0.512 319 Q N -1.406 118.390 119.800 -0.006 0.000 2.320 319 Q HA 0.546 4.886 4.340 0.000 0.000 0.272 319 Q C -1.197 174.757 176.000 -0.076 0.000 1.023 319 Q CA -0.685 55.060 55.803 -0.096 0.000 0.855 319 Q CB 2.451 31.089 28.738 -0.166 0.000 1.367 319 Q HN 0.847 nan 8.270 nan 0.000 0.406 320 A N 1.756 124.522 122.820 -0.091 0.000 2.520 320 A HA 0.396 4.716 4.320 0.000 0.000 0.298 320 A C -0.229 177.307 177.584 -0.079 0.000 1.051 320 A CA -0.585 51.412 52.037 -0.065 0.000 0.690 320 A CB 1.524 20.502 19.000 -0.037 0.000 1.281 320 A HN 0.777 nan 8.150 nan 0.000 0.402 321 K N -0.122 120.238 120.400 -0.067 0.000 2.280 321 K HA -0.014 4.306 4.320 0.000 0.000 0.202 321 K C 0.726 177.292 176.600 -0.057 0.000 1.047 321 K CA 1.283 57.531 56.287 -0.065 0.000 0.942 321 K CB 0.066 32.535 32.500 -0.052 0.000 0.739 321 K HN 0.624 nan 8.250 nan 0.000 0.457 322 R N -1.487 118.982 120.500 -0.050 0.000 2.747 322 R HA 0.425 4.765 4.340 0.000 0.000 0.272 322 R C -2.041 174.233 176.300 -0.045 0.000 1.032 322 R CA -0.718 55.356 56.100 -0.045 0.000 0.896 322 R CB 2.562 32.838 30.300 -0.040 0.000 1.253 322 R HN -0.112 nan 8.270 nan 0.000 0.461 323 V N 1.641 121.529 119.914 -0.043 0.000 2.809 323 V HA 0.462 4.582 4.120 0.000 0.000 0.290 323 V C -1.721 174.346 176.094 -0.045 0.000 1.305 323 V CA -0.558 61.712 62.300 -0.050 0.000 0.939 323 V CB 1.798 33.595 31.823 -0.043 0.000 1.081 323 V HN 0.579 nan 8.190 nan 0.000 0.439 324 V N 5.727 125.607 119.914 -0.057 0.000 2.513 324 V HA 0.870 4.990 4.120 0.000 0.000 0.299 324 V C -0.671 175.398 176.094 -0.041 0.000 1.035 324 V CA -0.446 61.833 62.300 -0.037 0.000 0.889 324 V CB 1.650 33.455 31.823 -0.030 0.000 0.988 324 V HN 0.787 nan 8.190 nan 0.000 0.440 325 I N 6.187 126.766 120.570 0.014 0.000 2.569 325 I HA 0.579 4.749 4.170 0.000 0.000 0.296 325 I C 0.211 176.416 176.117 0.146 0.000 1.028 325 I CA -0.240 61.093 61.300 0.055 0.000 1.082 325 I CB 1.988 40.055 38.000 0.111 0.000 1.264 325 I HN 0.996 nan 8.210 nan 0.000 0.429 326 N N 4.264 123.015 118.700 0.086 0.000 3.167 326 N HA 0.331 5.071 4.740 0.000 0.000 0.323 326 N C 0.567 175.929 175.510 -0.247 0.000 1.478 326 N CA -0.800 52.316 53.050 0.109 0.000 0.753 326 N CB 1.129 39.648 38.487 0.054 0.000 1.721 326 N HN 0.426 nan 8.380 nan 0.000 0.618 327 K N -0.175 120.054 120.400 -0.284 0.000 2.117 327 K HA -0.256 4.064 4.320 0.000 0.000 0.215 327 K C -0.347 175.970 176.600 -0.471 0.000 1.053 327 K CA 3.029 58.996 56.287 -0.534 0.000 0.935 327 K CB -0.337 32.065 32.500 -0.163 0.000 0.719 327 K HN 0.796 nan 8.250 nan 0.000 0.460 328 D N -2.108 118.150 120.400 -0.237 0.000 2.783 328 D HA 0.105 4.745 4.640 0.000 0.000 0.306 328 D C -1.110 175.145 176.300 -0.075 0.000 1.633 328 D CA -0.460 53.459 54.000 -0.136 0.000 0.796 328 D CB 0.807 41.559 40.800 -0.080 0.000 1.230 328 D HN -0.095 nan 8.370 nan 0.000 0.441 329 T N -0.369 114.129 114.554 -0.093 0.000 2.971 329 T HA 0.605 4.955 4.350 0.000 0.000 0.304 329 T C -0.812 173.792 174.700 -0.161 0.000 1.038 329 T CA -0.571 61.468 62.100 -0.101 0.000 1.007 329 T CB 2.107 70.925 68.868 -0.083 0.000 1.055 329 T HN -0.107 nan 8.240 nan 0.000 0.451 330 T N 2.492 116.848 114.554 -0.330 0.000 2.792 330 T HA 0.686 5.036 4.350 0.000 0.000 0.280 330 T C -0.287 174.030 174.700 -0.638 0.000 0.990 330 T CA -0.588 61.218 62.100 -0.490 0.000 0.960 330 T CB 1.400 69.876 68.868 -0.653 0.000 0.939 330 T HN 0.744 nan 8.240 nan 0.000 0.439 331 T N 3.556 117.894 114.554 -0.361 0.000 2.881 331 T HA 0.639 4.989 4.350 0.000 0.000 0.291 331 T C -0.327 174.267 174.700 -0.176 0.000 0.990 331 T CA -0.974 60.962 62.100 -0.273 0.000 0.976 331 T CB 0.172 68.938 68.868 -0.170 0.000 0.970 331 T HN 0.618 nan 8.240 nan 0.000 0.438 332 I N 2.909 123.398 120.570 -0.135 0.000 2.392 332 I HA 0.681 4.851 4.170 0.000 0.000 0.295 332 I C -0.980 175.110 176.117 -0.046 0.000 0.985 332 I CA -1.252 60.008 61.300 -0.066 0.000 1.221 332 I CB 1.301 39.291 38.000 -0.017 0.000 1.366 332 I HN 0.563 nan 8.210 nan 0.000 0.467 333 I N 4.904 125.449 120.570 -0.042 0.000 2.406 333 I HA 0.311 4.481 4.170 0.000 0.000 0.290 333 I C -0.573 175.524 176.117 -0.033 0.000 0.999 333 I CA -0.377 60.900 61.300 -0.037 0.000 1.124 333 I CB 1.340 39.315 38.000 -0.041 0.000 1.289 333 I HN 0.702 nan 8.210 nan 0.000 0.441 334 D N 5.046 125.430 120.400 -0.027 0.000 4.044 334 D HA -0.119 4.521 4.640 0.000 0.000 0.242 334 D C -0.118 176.166 176.300 -0.027 0.000 1.076 334 D CA 0.775 54.759 54.000 -0.026 0.000 1.171 334 D CB -0.090 40.691 40.800 -0.031 0.000 0.866 334 D HN 0.822 nan 8.370 nan 0.000 0.413 335 G N 1.527 110.316 108.800 -0.018 0.000 2.372 335 G HA2 0.445 4.405 3.960 0.000 0.000 0.283 335 G HA3 0.445 4.405 3.960 0.000 0.000 0.283 335 G C 1.383 176.272 174.900 -0.018 0.000 1.177 335 G CA -0.356 44.735 45.100 -0.016 0.000 0.842 335 G HN 0.350 nan 8.290 nan 0.000 0.503 336 V N 2.576 122.475 119.914 -0.025 0.000 3.305 336 V HA 0.032 4.152 4.120 0.000 0.000 0.269 336 V C 2.053 178.140 176.094 -0.012 0.000 1.157 336 V CA 0.573 62.858 62.300 -0.024 0.000 1.157 336 V CB -1.224 30.576 31.823 -0.037 0.000 0.772 336 V HN 0.773 nan 8.190 nan 0.000 0.498 337 G N 1.272 110.068 108.800 -0.006 0.000 2.225 337 G HA2 0.045 4.005 3.960 0.000 0.000 0.245 337 G HA3 0.045 4.005 3.960 0.000 0.000 0.245 337 G C 0.128 175.027 174.900 -0.002 0.000 1.249 337 G CA -0.189 44.911 45.100 -0.000 0.000 0.919 337 G HN 0.308 nan 8.290 nan 0.000 0.486 338 E N 1.724 121.924 120.200 -0.001 0.000 2.481 338 E HA -0.044 4.306 4.350 0.000 0.000 0.263 338 E C 1.239 177.837 176.600 -0.002 0.000 0.992 338 E CA -0.130 56.269 56.400 -0.002 0.000 0.938 338 E CB 0.750 30.450 29.700 -0.000 0.000 0.933 338 E HN 0.542 nan 8.360 nan 0.000 0.453 339 E N 2.018 122.216 120.200 -0.003 0.000 2.077 339 E HA -0.164 4.186 4.350 0.000 0.000 0.193 339 E C 1.753 178.352 176.600 -0.003 0.000 0.989 339 E CA 1.358 57.756 56.400 -0.003 0.000 0.800 339 E CB -0.213 29.485 29.700 -0.004 0.000 0.746 339 E HN 0.582 nan 8.360 nan 0.000 0.452 340 A N 1.102 123.921 122.820 -0.002 0.000 1.978 340 A HA -0.112 4.208 4.320 0.000 0.000 0.220 340 A C 2.331 179.914 177.584 -0.002 0.000 1.170 340 A CA 2.056 54.092 52.037 -0.002 0.000 0.636 340 A CB -0.402 18.597 19.000 -0.001 0.000 0.810 340 A HN 0.266 nan 8.150 nan 0.000 0.448 341 A N -0.154 122.666 122.820 -0.001 0.000 1.855 341 A HA 0.082 4.402 4.320 0.000 0.000 0.213 341 A C 2.071 179.655 177.584 -0.001 0.000 1.195 341 A CA 1.226 53.263 52.037 -0.001 0.000 0.610 341 A CB -0.523 18.477 19.000 0.001 0.000 0.837 341 A HN 0.437 nan 8.150 nan 0.000 0.444 342 I N -0.323 120.246 120.570 -0.001 0.000 2.226 342 I HA -0.255 3.915 4.170 0.000 0.000 0.245 342 I C 2.534 178.650 176.117 -0.002 0.000 1.100 342 I CA 1.095 62.394 61.300 -0.001 0.000 1.374 342 I CB -0.261 37.739 38.000 -0.000 0.000 1.057 342 I HN 0.243 nan 8.210 nan 0.000 0.413 343 Q N 0.651 120.449 119.800 -0.003 0.000 2.167 343 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 343 Q C 2.327 178.325 176.000 -0.004 0.000 0.970 343 Q CA 1.529 57.330 55.803 -0.003 0.000 0.855 343 Q CB -0.906 27.830 28.738 -0.003 0.000 0.911 343 Q HN 0.572 nan 8.270 nan 0.000 0.438 344 G N 0.449 109.247 108.800 -0.003 0.000 2.421 344 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 344 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 344 G C 1.685 176.582 174.900 -0.005 0.000 1.171 344 G CA 0.850 45.948 45.100 -0.004 0.000 0.775 344 G HN 0.281 nan 8.290 nan 0.000 0.543 345 R N 0.001 120.498 120.500 -0.005 0.000 2.081 345 R HA -0.003 4.337 4.340 0.000 0.000 0.235 345 R C 2.668 178.963 176.300 -0.008 0.000 1.131 345 R CA 1.244 57.340 56.100 -0.007 0.000 0.960 345 R CB -0.731 29.565 30.300 -0.006 0.000 0.856 345 R HN 0.220 nan 8.270 nan 0.000 0.436 346 V N 0.684 120.593 119.914 -0.007 0.000 2.287 346 V HA -0.284 3.836 4.120 0.000 0.000 0.248 346 V C 2.338 178.427 176.094 -0.008 0.000 1.053 346 V CA 2.067 64.362 62.300 -0.008 0.000 1.027 346 V CB -0.984 30.835 31.823 -0.006 0.000 0.646 346 V HN 0.560 nan 8.190 nan 0.000 0.447 347 A N -1.008 121.808 122.820 -0.007 0.000 1.940 347 A HA -0.316 4.004 4.320 0.000 0.000 0.219 347 A C 2.177 179.756 177.584 -0.008 0.000 1.176 347 A CA 2.155 54.187 52.037 -0.007 0.000 0.631 347 A CB -0.491 18.505 19.000 -0.006 0.000 0.814 347 A HN 0.660 nan 8.150 nan 0.000 0.446 348 Q N -0.616 119.179 119.800 -0.009 0.000 2.020 348 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 348 Q C 2.077 178.070 176.000 -0.012 0.000 0.982 348 Q CA 1.729 57.526 55.803 -0.010 0.000 0.838 348 Q CB -0.335 28.397 28.738 -0.010 0.000 0.899 348 Q HN 0.774 nan 8.270 nan 0.000 0.423 349 I N 0.174 120.735 120.570 -0.014 0.000 2.252 349 I HA -0.251 3.919 4.170 0.000 0.000 0.245 349 I C 2.457 178.564 176.117 -0.017 0.000 1.102 349 I CA 0.830 62.119 61.300 -0.018 0.000 1.385 349 I CB -0.315 37.673 38.000 -0.020 0.000 1.064 349 I HN 0.109 nan 8.210 nan 0.000 0.414 350 R N 0.631 121.123 120.500 -0.014 0.000 2.096 350 R HA -0.244 4.096 4.340 0.000 0.000 0.240 350 R C 2.254 178.547 176.300 -0.011 0.000 1.139 350 R CA 1.699 57.792 56.100 -0.013 0.000 0.952 350 R CB -0.731 29.563 30.300 -0.010 0.000 0.854 350 R HN 0.539 nan 8.270 nan 0.000 0.436 351 Q N 0.944 120.738 119.800 -0.010 0.000 2.030 351 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 351 Q C 2.017 178.011 176.000 -0.010 0.000 0.986 351 Q CA 1.715 57.513 55.803 -0.009 0.000 0.843 351 Q CB -0.022 28.711 28.738 -0.008 0.000 0.904 351 Q HN 0.428 nan 8.270 nan 0.000 0.420 352 Q N -0.062 119.731 119.800 -0.012 0.000 2.248 352 Q HA -0.176 4.164 4.340 0.000 0.000 0.208 352 Q C 1.961 177.952 176.000 -0.014 0.000 0.984 352 Q CA 1.302 57.097 55.803 -0.014 0.000 0.875 352 Q CB -0.172 28.556 28.738 -0.018 0.000 0.910 352 Q HN 0.509 nan 8.270 nan 0.000 0.433 353 I N 1.054 121.615 120.570 -0.015 0.000 2.614 353 I HA -0.237 3.933 4.170 0.000 0.000 0.258 353 I C 2.441 178.552 176.117 -0.010 0.000 1.189 353 I CA 0.905 62.196 61.300 -0.015 0.000 1.462 353 I CB -0.534 37.456 38.000 -0.017 0.000 1.092 353 I HN 0.317 nan 8.210 nan 0.000 0.442 354 E N 1.762 121.957 120.200 -0.008 0.000 2.209 354 E HA -0.297 4.053 4.350 0.000 0.000 0.196 354 E C 1.614 178.212 176.600 -0.003 0.000 0.993 354 E CA 1.448 57.845 56.400 -0.005 0.000 0.819 354 E CB -0.116 29.581 29.700 -0.004 0.000 0.745 354 E HN 0.483 nan 8.360 nan 0.000 0.477 355 E N 1.240 121.438 120.200 -0.004 0.000 2.048 355 E HA -0.126 4.224 4.350 0.000 0.000 0.202 355 E C 1.035 177.637 176.600 0.002 0.000 1.021 355 E CA 2.014 58.414 56.400 -0.001 0.000 0.825 355 E CB -0.445 29.254 29.700 -0.001 0.000 0.756 355 E HN 0.495 nan 8.360 nan 0.000 0.454 356 A N -0.506 122.316 122.820 0.003 0.000 2.687 356 A HA -0.266 4.054 4.320 0.000 0.000 0.299 356 A C 1.220 178.811 177.584 0.013 0.000 1.497 356 A CA 1.178 53.219 52.037 0.007 0.000 0.751 356 A CB -2.337 16.666 19.000 0.005 0.000 1.048 356 A HN 0.311 nan 8.150 nan 0.000 0.464 357 T N -1.215 113.349 114.554 0.017 0.000 3.043 357 T HA 0.354 4.704 4.350 0.000 0.000 0.263 357 T C 0.793 175.512 174.700 0.031 0.000 1.094 357 T CA 1.145 63.258 62.100 0.021 0.000 1.127 357 T CB 0.128 69.008 68.868 0.019 0.000 0.905 357 T HN 1.441 nan 8.240 nan 0.000 0.490 358 S N -0.109 115.617 115.700 0.043 0.000 2.537 358 S HA 0.299 4.769 4.470 0.000 0.000 0.270 358 S C -0.969 173.673 174.600 0.070 0.000 1.142 358 S CA -0.697 57.543 58.200 0.066 0.000 0.870 358 S CB 1.607 64.870 63.200 0.104 0.000 1.112 358 S HN 0.019 nan 8.310 nan 0.000 0.466 359 D N 1.383 121.828 120.400 0.075 0.000 2.371 359 D HA 0.058 4.698 4.640 0.000 0.000 0.221 359 D C 0.897 177.255 176.300 0.096 0.000 0.986 359 D CA 0.785 54.825 54.000 0.066 0.000 0.899 359 D CB -0.000 40.834 40.800 0.057 0.000 0.902 359 D HN 0.574 nan 8.370 nan 0.000 0.530 360 Y N 0.818 121.118 120.300 0.000 0.000 2.301 360 Y HA -0.011 4.539 4.550 0.000 0.000 0.295 360 Y C 1.248 177.143 175.900 -0.008 0.000 1.119 360 Y CA 1.122 59.222 58.100 -0.000 0.000 1.162 360 Y CB 0.193 38.654 38.460 0.002 0.000 1.046 360 Y HN -0.174 nan 8.280 nan 0.000 0.538 361 D N -0.484 119.953 120.400 0.060 0.000 2.149 361 D HA -0.079 4.561 4.640 0.000 0.000 0.201 361 D C 2.130 178.391 176.300 -0.066 0.000 0.972 361 D CA 0.964 54.951 54.000 -0.022 0.000 0.835 361 D CB -0.129 40.696 40.800 0.042 0.000 0.966 361 D HN 0.166 nan 8.370 nan 0.000 0.476 362 R N 0.551 121.030 120.500 -0.035 0.000 2.073 362 R HA -0.111 4.229 4.340 0.000 0.000 0.234 362 R C 2.079 178.341 176.300 -0.063 0.000 1.134 362 R CA 1.166 57.244 56.100 -0.037 0.000 0.952 362 R CB -0.034 30.258 30.300 -0.013 0.000 0.850 362 R HN 0.225 nan 8.270 nan 0.000 0.433 363 E N 0.330 120.481 120.200 -0.082 0.000 2.150 363 E HA -0.214 4.136 4.350 0.000 0.000 0.193 363 E C 1.653 178.161 176.600 -0.152 0.000 0.985 363 E CA 1.124 57.465 56.400 -0.098 0.000 0.814 363 E CB 0.209 29.859 29.700 -0.083 0.000 0.752 363 E HN 0.026 nan 8.360 nan 0.000 0.466 364 K N 0.220 120.475 120.400 -0.241 0.000 2.116 364 K HA 0.020 4.340 4.320 0.000 0.000 0.203 364 K C 2.067 178.573 176.600 -0.157 0.000 1.052 364 K CA 0.540 56.665 56.287 -0.270 0.000 0.952 364 K CB 0.041 32.278 32.500 -0.439 0.000 0.729 364 K HN 0.118 nan 8.250 nan 0.000 0.446 365 L N 0.153 121.305 121.223 -0.119 0.000 2.217 365 L HA -0.086 4.254 4.340 0.000 0.000 0.211 365 L C 2.357 179.192 176.870 -0.059 0.000 1.107 365 L CA 0.732 55.526 54.840 -0.077 0.000 0.783 365 L CB -0.231 41.793 42.059 -0.058 0.000 0.919 365 L HN 0.206 nan 8.230 nan 0.000 0.442 366 Q N 0.754 120.517 119.800 -0.061 0.000 2.079 366 Q HA -0.205 4.135 4.340 0.000 0.000 0.200 366 Q C 1.978 177.955 176.000 -0.039 0.000 0.974 366 Q CA 1.578 57.355 55.803 -0.043 0.000 0.840 366 Q CB 0.017 28.732 28.738 -0.039 0.000 0.898 366 Q HN 0.407 nan 8.270 nan 0.000 0.430 367 E N -0.549 119.620 120.200 -0.051 0.000 2.160 367 E HA -0.196 4.154 4.350 0.000 0.000 0.195 367 E C 2.062 178.646 176.600 -0.027 0.000 0.991 367 E CA 0.849 57.227 56.400 -0.038 0.000 0.810 367 E CB 0.003 29.673 29.700 -0.049 0.000 0.742 367 E HN 0.245 nan 8.360 nan 0.000 0.466 368 R N -0.039 120.438 120.500 -0.037 0.000 2.075 368 R HA -0.060 4.280 4.340 0.000 0.000 0.226 368 R C 2.382 178.672 176.300 -0.017 0.000 1.114 368 R CA 0.839 56.922 56.100 -0.028 0.000 0.972 368 R CB -0.048 30.227 30.300 -0.041 0.000 0.869 368 R HN 0.037 nan 8.270 nan 0.000 0.437 369 V N 1.129 121.031 119.914 -0.021 0.000 2.332 369 V HA -0.271 3.849 4.120 0.000 0.000 0.248 369 V C 2.428 178.517 176.094 -0.009 0.000 1.055 369 V CA 1.993 64.285 62.300 -0.014 0.000 1.038 369 V CB -0.822 30.992 31.823 -0.016 0.000 0.651 369 V HN 0.405 nan 8.190 nan 0.000 0.450 370 A N 0.144 122.959 122.820 -0.009 0.000 1.851 370 A HA -0.235 4.085 4.320 0.000 0.000 0.216 370 A C 2.319 179.905 177.584 0.003 0.000 1.195 370 A CA 2.010 54.044 52.037 -0.004 0.000 0.622 370 A CB -0.517 18.480 19.000 -0.005 0.000 0.831 370 A HN 0.460 nan 8.150 nan 0.000 0.444 371 K N -0.925 119.480 120.400 0.009 0.000 2.032 371 K HA -0.155 4.165 4.320 0.000 0.000 0.209 371 K C 1.951 178.562 176.600 0.019 0.000 1.048 371 K CA 1.356 57.656 56.287 0.022 0.000 0.927 371 K CB -0.727 31.798 32.500 0.042 0.000 0.712 371 K HN 0.392 nan 8.250 nan 0.000 0.441 372 L N 0.815 122.045 121.223 0.013 0.000 1.988 372 L HA -0.051 4.289 4.340 0.000 0.000 0.207 372 L C 2.204 179.077 176.870 0.005 0.000 1.071 372 L CA 1.990 56.836 54.840 0.011 0.000 0.744 372 L CB -0.879 41.183 42.059 0.005 0.000 0.893 372 L HN 0.152 nan 8.230 nan 0.000 0.433 373 A N -1.471 121.350 122.820 0.001 0.000 2.132 373 A HA 0.202 4.522 4.320 0.000 0.000 0.213 373 A C 2.169 179.752 177.584 -0.002 0.000 1.154 373 A CA 0.796 52.832 52.037 -0.001 0.000 0.753 373 A CB -0.975 18.023 19.000 -0.003 0.000 0.826 373 A HN 0.488 nan 8.150 nan 0.000 0.469 374 G N -0.394 108.406 108.800 -0.001 0.000 2.403 374 G HA2 0.369 4.329 3.960 0.000 0.000 0.216 374 G HA3 0.369 4.329 3.960 0.000 0.000 0.216 374 G C 1.096 175.995 174.900 -0.003 0.000 1.154 374 G CA 0.683 45.782 45.100 -0.002 0.000 0.784 374 G HN 1.670 nan 8.290 nan 0.000 0.538 375 G N -1.841 106.958 108.800 -0.002 0.000 2.796 375 G HA2 0.054 4.014 3.960 0.000 0.000 0.571 375 G HA3 0.054 4.014 3.960 0.000 0.000 0.571 375 G C -0.766 174.129 174.900 -0.009 0.000 1.370 375 G CA -0.380 44.717 45.100 -0.005 0.000 0.856 375 G HN 0.973 nan 8.290 nan 0.000 0.538 376 V N 0.579 120.485 119.914 -0.014 0.000 2.487 376 V HA 0.736 4.856 4.120 0.000 0.000 0.298 376 V C 0.770 176.851 176.094 -0.021 0.000 1.028 376 V CA -0.071 62.217 62.300 -0.020 0.000 0.860 376 V CB 1.386 33.193 31.823 -0.026 0.000 0.991 376 V HN 2.056 nan 8.190 nan 0.000 0.427 377 A N 4.768 127.574 122.820 -0.023 0.000 2.276 377 A HA 0.726 5.046 4.320 0.000 0.000 0.300 377 A C -0.160 177.409 177.584 -0.027 0.000 1.235 377 A CA -0.377 51.647 52.037 -0.022 0.000 0.867 377 A CB 0.868 19.856 19.000 -0.020 0.000 1.137 377 A HN 1.400 nan 8.150 nan 0.000 0.527 378 V N 1.999 121.897 119.914 -0.025 0.000 2.483 378 V HA 0.747 4.867 4.120 0.000 0.000 0.295 378 V C -0.354 175.725 176.094 -0.025 0.000 1.035 378 V CA -0.713 61.571 62.300 -0.027 0.000 0.896 378 V CB 1.068 32.874 31.823 -0.027 0.000 0.986 378 V HN 0.639 nan 8.190 nan 0.000 0.447 379 I N 4.846 125.400 120.570 -0.027 0.000 2.354 379 I HA 0.484 4.654 4.170 0.000 0.000 0.292 379 I C 0.162 176.266 176.117 -0.022 0.000 0.989 379 I CA -0.533 60.753 61.300 -0.023 0.000 1.188 379 I CB 1.664 39.649 38.000 -0.025 0.000 1.342 379 I HN 0.637 nan 8.210 nan 0.000 0.457 380 K N 5.893 126.282 120.400 -0.019 0.000 2.293 380 K HA 0.455 4.775 4.320 0.000 0.000 0.267 380 K C -0.964 175.627 176.600 -0.015 0.000 1.010 380 K CA -0.680 55.596 56.287 -0.017 0.000 0.875 380 K CB 2.209 34.699 32.500 -0.016 0.000 1.106 380 K HN 0.296 nan 8.250 nan 0.000 0.450 381 V N 2.944 122.849 119.914 -0.015 0.000 2.408 381 V HA 0.186 4.306 4.120 0.000 0.000 0.267 381 V C 0.774 176.861 176.094 -0.011 0.000 1.047 381 V CA -0.497 61.795 62.300 -0.013 0.000 0.937 381 V CB 0.949 32.764 31.823 -0.013 0.000 0.999 381 V HN 0.892 nan 8.190 nan 0.000 0.472 382 G N 3.525 112.319 108.800 -0.010 0.000 2.425 382 G HA2 0.762 4.722 3.960 0.000 0.000 0.302 382 G HA3 0.762 4.722 3.960 0.000 0.000 0.302 382 G C -0.381 174.515 174.900 -0.008 0.000 1.159 382 G CA 0.257 45.352 45.100 -0.009 0.000 0.865 382 G HN 1.206 nan 8.290 nan 0.000 0.515 383 A N -0.209 122.607 122.820 -0.007 0.000 2.566 383 A HA 0.788 5.108 4.320 0.000 0.000 0.290 383 A C 0.694 178.275 177.584 -0.006 0.000 1.071 383 A CA 0.372 52.406 52.037 -0.006 0.000 0.658 383 A CB 0.486 19.482 19.000 -0.006 0.000 1.285 383 A HN 1.742 nan 8.150 nan 0.000 0.427 384 A N -0.353 122.463 122.820 -0.005 0.000 1.855 384 A HA 0.432 4.752 4.320 0.000 0.000 0.213 384 A C 1.407 178.988 177.584 -0.005 0.000 1.195 384 A CA 2.299 54.333 52.037 -0.005 0.000 0.610 384 A CB -0.643 18.355 19.000 -0.005 0.000 0.837 384 A HN 1.859 nan 8.150 nan 0.000 0.444 385 T N -2.257 112.295 114.554 -0.005 0.000 2.940 385 T HA 0.355 4.705 4.350 0.000 0.000 0.288 385 T C 0.735 175.432 174.700 -0.005 0.000 1.033 385 T CA -0.012 62.085 62.100 -0.005 0.000 1.033 385 T CB 1.615 70.481 68.868 -0.004 0.000 1.079 385 T HN 0.381 nan 8.240 nan 0.000 0.496 386 E N 1.153 121.350 120.200 -0.005 0.000 2.153 386 E HA -0.100 4.250 4.350 0.000 0.000 0.194 386 E C 1.889 178.487 176.600 -0.005 0.000 0.988 386 E CA 1.249 57.646 56.400 -0.005 0.000 0.811 386 E CB -0.031 29.666 29.700 -0.005 0.000 0.746 386 E HN 0.571 nan 8.360 nan 0.000 0.466 387 V N 0.886 120.798 119.914 -0.004 0.000 2.270 387 V HA -0.236 3.884 4.120 0.000 0.000 0.245 387 V C 2.329 178.420 176.094 -0.004 0.000 1.043 387 V CA 2.074 64.372 62.300 -0.004 0.000 1.014 387 V CB -0.614 31.207 31.823 -0.003 0.000 0.645 387 V HN 0.305 nan 8.190 nan 0.000 0.447 388 E N -0.462 119.735 120.200 -0.004 0.000 2.070 388 E HA -0.272 4.078 4.350 0.000 0.000 0.197 388 E C 2.268 178.865 176.600 -0.005 0.000 1.004 388 E CA 1.727 58.124 56.400 -0.004 0.000 0.805 388 E CB -0.131 29.566 29.700 -0.005 0.000 0.744 388 E HN 0.436 nan 8.360 nan 0.000 0.451 389 M N 0.658 120.255 119.600 -0.005 0.000 2.126 389 M HA -0.216 4.264 4.480 0.000 0.000 0.259 389 M C 1.928 178.224 176.300 -0.006 0.000 1.073 389 M CA 1.787 57.083 55.300 -0.006 0.000 1.103 389 M CB -0.334 32.262 32.600 -0.007 0.000 1.284 389 M HN -0.068 nan 8.290 nan 0.000 0.420 390 K N -0.408 119.989 120.400 -0.006 0.000 2.574 390 K HA -0.127 4.193 4.320 0.000 0.000 0.193 390 K C 1.795 178.393 176.600 -0.004 0.000 1.035 390 K CA 0.434 56.718 56.287 -0.005 0.000 0.982 390 K CB 0.033 32.530 32.500 -0.005 0.000 0.795 390 K HN 0.340 nan 8.250 nan 0.000 0.491 391 E N 1.507 121.704 120.200 -0.003 0.000 2.057 391 E HA -0.105 4.245 4.350 0.000 0.000 0.190 391 E C 1.758 178.357 176.600 -0.003 0.000 0.969 391 E CA 0.980 57.379 56.400 -0.002 0.000 0.812 391 E CB 0.231 29.929 29.700 -0.003 0.000 0.777 391 E HN 0.104 nan 8.360 nan 0.000 0.455 392 K N 1.095 121.492 120.400 -0.004 0.000 2.032 392 K HA -0.169 4.151 4.320 0.000 0.000 0.209 392 K C 2.290 178.887 176.600 -0.006 0.000 1.048 392 K CA 1.412 57.696 56.287 -0.005 0.000 0.927 392 K CB -0.106 32.390 32.500 -0.006 0.000 0.712 392 K HN -0.090 nan 8.250 nan 0.000 0.441 393 K N 0.132 120.527 120.400 -0.007 0.000 2.127 393 K HA -0.204 4.116 4.320 0.000 0.000 0.208 393 K C 1.857 178.452 176.600 -0.007 0.000 1.047 393 K CA 1.503 57.785 56.287 -0.009 0.000 0.927 393 K CB -0.144 32.350 32.500 -0.010 0.000 0.716 393 K HN 0.252 nan 8.250 nan 0.000 0.450 394 A N 0.933 123.751 122.820 -0.002 0.000 1.897 394 A HA -0.103 4.217 4.320 0.000 0.000 0.215 394 A C 2.070 179.659 177.584 0.009 0.000 1.181 394 A CA 1.135 53.175 52.037 0.004 0.000 0.620 394 A CB -0.303 18.701 19.000 0.006 0.000 0.821 394 A HN 0.298 nan 8.150 nan 0.000 0.443 395 R N -0.712 119.792 120.500 0.005 0.000 2.115 395 R HA -0.017 4.323 4.340 0.000 0.000 0.226 395 R C 1.947 178.251 176.300 0.006 0.000 1.100 395 R CA 1.124 57.228 56.100 0.008 0.000 0.980 395 R CB -0.327 29.975 30.300 0.003 0.000 0.875 395 R HN 0.383 nan 8.270 nan 0.000 0.445 396 V N 0.995 120.907 119.914 -0.002 0.000 2.295 396 V HA -0.246 3.874 4.120 0.000 0.000 0.246 396 V C 1.884 177.968 176.094 -0.017 0.000 1.049 396 V CA 1.869 64.163 62.300 -0.010 0.000 1.024 396 V CB -0.369 31.445 31.823 -0.015 0.000 0.648 396 V HN 0.330 nan 8.190 nan 0.000 0.447 397 E N -0.251 119.937 120.200 -0.020 0.000 2.110 397 E HA -0.230 4.120 4.350 0.000 0.000 0.193 397 E C 2.022 178.624 176.600 0.003 0.000 0.988 397 E CA 1.391 57.766 56.400 -0.041 0.000 0.804 397 E CB -0.150 29.529 29.700 -0.034 0.000 0.745 397 E HN 0.581 nan 8.360 nan 0.000 0.458 398 D N 0.083 120.513 120.400 0.050 0.000 2.097 398 D HA -0.150 4.490 4.640 0.000 0.000 0.195 398 D C 1.901 178.254 176.300 0.089 0.000 0.989 398 D CA 1.377 55.434 54.000 0.095 0.000 0.827 398 D CB -0.201 40.632 40.800 0.054 0.000 0.966 398 D HN 0.172 nan 8.370 nan 0.000 0.456 399 A N 0.916 123.761 122.820 0.042 0.000 1.858 399 A HA -0.140 4.180 4.320 0.000 0.000 0.216 399 A C 2.339 179.943 177.584 0.034 0.000 1.190 399 A CA 1.043 53.099 52.037 0.032 0.000 0.617 399 A CB -0.999 18.009 19.000 0.013 0.000 0.827 399 A HN 0.246 nan 8.150 nan 0.000 0.443 400 L N -1.065 120.160 121.223 0.004 0.000 2.021 400 L HA -0.305 4.035 4.340 0.000 0.000 0.215 400 L C 2.614 179.489 176.870 0.008 0.000 1.074 400 L CA 2.305 57.131 54.840 -0.024 0.000 0.760 400 L CB -0.446 41.564 42.059 -0.082 0.000 0.889 400 L HN 0.523 nan 8.230 nan 0.000 0.433 401 H N -0.614 118.453 119.070 -0.004 0.000 2.267 401 H HA -0.128 4.428 4.556 0.000 0.000 0.297 401 H C 2.155 177.483 175.328 -0.000 0.000 1.080 401 H CA 1.662 57.708 56.048 -0.003 0.000 1.278 401 H CB -0.474 29.286 29.762 -0.004 0.000 1.365 401 H HN 0.521 nan 8.280 nan 0.000 0.489 402 A N -0.113 122.794 122.820 0.146 0.000 2.019 402 A HA -0.137 4.183 4.320 0.000 0.000 0.219 402 A C 2.563 180.179 177.584 0.053 0.000 1.164 402 A CA 1.998 54.078 52.037 0.071 0.000 0.644 402 A CB -0.639 18.388 19.000 0.045 0.000 0.805 402 A HN 0.495 nan 8.150 nan 0.000 0.449 403 T N -0.719 113.864 114.554 0.049 0.000 2.851 403 T HA -0.064 4.286 4.350 0.000 0.000 0.262 403 T C 2.048 176.766 174.700 0.031 0.000 1.043 403 T CA 1.139 63.257 62.100 0.030 0.000 1.140 403 T CB -0.187 68.692 68.868 0.018 0.000 0.872 403 T HN 0.479 nan 8.240 nan 0.000 0.446 404 R N 0.975 121.499 120.500 0.040 0.000 2.105 404 R HA 0.004 4.344 4.340 0.000 0.000 0.239 404 R C 2.744 179.071 176.300 0.044 0.000 1.135 404 R CA 1.359 57.482 56.100 0.038 0.000 0.967 404 R CB -0.411 29.917 30.300 0.047 0.000 0.861 404 R HN 0.387 nan 8.270 nan 0.000 0.442 405 A N 0.655 123.507 122.820 0.054 0.000 1.968 405 A HA -0.003 4.317 4.320 0.000 0.000 0.217 405 A C 2.263 179.866 177.584 0.031 0.000 1.169 405 A CA 1.354 53.417 52.037 0.044 0.000 0.638 405 A CB -0.367 18.659 19.000 0.043 0.000 0.812 405 A HN 0.388 nan 8.150 nan 0.000 0.446 406 A N -0.400 122.437 122.820 0.029 0.000 1.930 406 A HA 0.053 4.373 4.320 0.000 0.000 0.217 406 A C 2.192 179.788 177.584 0.020 0.000 1.175 406 A CA 1.622 53.672 52.037 0.022 0.000 0.627 406 A CB -0.830 18.182 19.000 0.020 0.000 0.815 406 A HN 0.333 nan 8.150 nan 0.000 0.443 407 V N 0.193 120.119 119.914 0.020 0.000 2.255 407 V HA -0.304 3.816 4.120 0.000 0.000 0.247 407 V C 2.427 178.532 176.094 0.018 0.000 1.051 407 V CA 2.391 64.701 62.300 0.017 0.000 1.018 407 V CB -0.960 30.873 31.823 0.016 0.000 0.641 407 V HN 0.638 nan 8.190 nan 0.000 0.445 408 E N -0.147 120.065 120.200 0.021 0.000 2.038 408 E HA -0.223 4.127 4.350 0.000 0.000 0.195 408 E C 1.703 178.314 176.600 0.019 0.000 1.000 408 E CA 1.716 58.128 56.400 0.021 0.000 0.803 408 E CB -0.048 29.667 29.700 0.025 0.000 0.750 408 E HN 0.697 nan 8.360 nan 0.000 0.448 409 E N -1.002 119.209 120.200 0.019 0.000 2.715 409 E HA 0.239 4.589 4.350 0.000 0.000 0.224 409 E C 0.240 176.850 176.600 0.017 0.000 0.962 409 E CA 0.142 56.553 56.400 0.018 0.000 1.145 409 E CB 1.654 31.366 29.700 0.019 0.000 1.083 409 E HN 0.234 nan 8.360 nan 0.000 0.506 410 G N 1.485 110.295 108.800 0.017 0.000 2.760 410 G HA2 -0.215 3.745 3.960 0.000 0.000 0.246 410 G HA3 -0.215 3.745 3.960 0.000 0.000 0.246 410 G C -0.217 174.693 174.900 0.017 0.000 1.359 410 G CA -0.430 44.680 45.100 0.016 0.000 0.861 410 G HN 0.471 nan 8.290 nan 0.000 0.541 411 V N -2.316 117.608 119.914 0.016 0.000 2.960 411 V HA 0.997 5.117 4.120 0.000 0.000 0.315 411 V C 0.708 176.813 176.094 0.017 0.000 1.087 411 V CA 0.282 62.592 62.300 0.016 0.000 0.982 411 V CB 1.302 33.133 31.823 0.014 0.000 1.039 411 V HN 2.530 nan 8.190 nan 0.000 0.437 412 V N -0.879 119.045 119.914 0.017 0.000 3.181 412 V HA 1.003 5.123 4.120 0.000 0.000 0.307 412 V C 0.310 176.415 176.094 0.018 0.000 1.310 412 V CA -0.741 61.571 62.300 0.020 0.000 1.067 412 V CB 1.145 32.981 31.823 0.022 0.000 1.081 412 V HN 2.108 nan 8.190 nan 0.000 0.453 413 A N 0.198 123.032 122.820 0.023 0.000 2.520 413 A HA 0.574 4.894 4.320 0.000 0.000 0.245 413 A C 1.238 178.830 177.584 0.014 0.000 1.072 413 A CA 0.437 52.486 52.037 0.019 0.000 0.761 413 A CB 0.081 19.099 19.000 0.030 0.000 1.004 413 A HN 2.083 nan 8.150 nan 0.000 0.499 414 G N 1.487 110.289 108.800 0.003 0.000 3.088 414 G HA2 0.301 4.261 3.960 0.000 0.000 0.217 414 G HA3 0.301 4.261 3.960 0.000 0.000 0.217 414 G C 0.813 175.711 174.900 -0.003 0.000 1.159 414 G CA 0.709 45.808 45.100 -0.001 0.000 0.760 414 G HN 1.123 nan 8.290 nan 0.000 0.550 415 G N -0.528 108.272 108.800 0.001 0.000 3.448 415 G HA2 0.416 4.376 3.960 0.000 0.000 0.261 415 G HA3 0.416 4.376 3.960 0.000 0.000 0.261 415 G C 1.215 176.130 174.900 0.025 0.000 1.173 415 G CA 0.271 45.373 45.100 0.003 0.000 0.835 415 G HN 1.088 nan 8.290 nan 0.000 0.534 416 G N -0.604 108.210 108.800 0.023 0.000 2.336 416 G HA2 -0.401 3.559 3.960 0.000 0.000 0.233 416 G HA3 -0.401 3.559 3.960 0.000 0.000 0.233 416 G C 1.522 176.443 174.900 0.036 0.000 1.053 416 G CA 0.638 45.756 45.100 0.031 0.000 0.625 416 G HN 0.697 nan 8.290 nan 0.000 0.511 417 V N 1.693 121.631 119.914 0.041 0.000 2.242 417 V HA -0.240 3.880 4.120 0.000 0.000 0.257 417 V C 3.409 179.530 176.094 0.045 0.000 1.073 417 V CA 3.953 66.281 62.300 0.048 0.000 1.058 417 V CB -1.690 30.158 31.823 0.042 0.000 0.664 417 V HN 1.556 nan 8.190 nan 0.000 0.451 418 A N -0.306 122.536 122.820 0.037 0.000 1.903 418 A HA -0.226 4.094 4.320 0.000 0.000 0.219 418 A C 2.222 179.826 177.584 0.033 0.000 1.191 418 A CA 2.387 54.445 52.037 0.035 0.000 0.638 418 A CB -0.622 18.395 19.000 0.028 0.000 0.823 418 A HN 0.441 nan 8.150 nan 0.000 0.451 419 L N -0.557 120.684 121.223 0.031 0.000 2.017 419 L HA -0.139 4.201 4.340 0.000 0.000 0.208 419 L C 2.575 179.464 176.870 0.031 0.000 1.073 419 L CA 1.460 56.317 54.840 0.028 0.000 0.745 419 L CB -1.083 40.992 42.059 0.026 0.000 0.894 419 L HN 0.367 nan 8.230 nan 0.000 0.432 420 I N -0.135 120.457 120.570 0.036 0.000 2.264 420 I HA -0.332 3.838 4.170 0.000 0.000 0.248 420 I C 2.741 178.883 176.117 0.041 0.000 1.111 420 I CA 1.217 62.540 61.300 0.039 0.000 1.382 420 I CB -0.466 37.563 38.000 0.048 0.000 1.060 420 I HN 0.321 nan 8.210 nan 0.000 0.418 421 R N 1.112 121.640 120.500 0.045 0.000 2.061 421 R HA -0.147 4.193 4.340 0.000 0.000 0.230 421 R C 2.337 178.657 176.300 0.034 0.000 1.140 421 R CA 2.363 58.491 56.100 0.047 0.000 0.940 421 R CB -0.691 29.641 30.300 0.053 0.000 0.839 421 R HN 0.292 nan 8.270 nan 0.000 0.429 422 V N -1.032 118.900 119.914 0.030 0.000 2.469 422 V HA -0.102 4.018 4.120 0.000 0.000 0.251 422 V C 2.163 178.269 176.094 0.020 0.000 1.064 422 V CA 1.825 64.139 62.300 0.023 0.000 1.066 422 V CB -1.232 30.603 31.823 0.020 0.000 0.667 422 V HN 0.414 nan 8.190 nan 0.000 0.461 423 A N 1.450 124.283 122.820 0.021 0.000 1.898 423 A HA -0.122 4.198 4.320 0.000 0.000 0.216 423 A C 2.583 180.177 177.584 0.017 0.000 1.181 423 A CA 2.240 54.287 52.037 0.018 0.000 0.620 423 A CB -1.006 18.005 19.000 0.019 0.000 0.819 423 A HN 0.969 nan 8.150 nan 0.000 0.442 424 S N -0.501 115.211 115.700 0.020 0.000 2.481 424 S HA -0.070 4.400 4.470 0.000 0.000 0.231 424 S C 1.750 176.358 174.600 0.015 0.000 0.996 424 S CA 1.135 59.346 58.200 0.018 0.000 0.942 424 S CB -0.239 62.974 63.200 0.022 0.000 0.768 424 S HN 0.535 nan 8.310 nan 0.000 0.520 425 K N 1.126 121.535 120.400 0.016 0.000 1.991 425 K HA 0.061 4.381 4.320 0.000 0.000 0.207 425 K C 0.961 177.567 176.600 0.010 0.000 1.045 425 K CA 1.204 57.498 56.287 0.013 0.000 0.937 425 K CB -0.523 31.986 32.500 0.014 0.000 0.720 425 K HN 0.520 nan 8.250 nan 0.000 0.438 426 L N -0.207 121.022 121.223 0.010 0.000 2.873 426 L HA 0.316 4.656 4.340 0.000 0.000 0.236 426 L C 0.910 177.784 176.870 0.007 0.000 1.375 426 L CA -0.156 54.689 54.840 0.007 0.000 1.239 426 L CB 0.240 42.303 42.059 0.007 0.000 1.603 426 L HN -0.103 nan 8.230 nan 0.000 0.430 427 A N -1.307 121.517 122.820 0.006 0.000 2.307 427 A HA 0.152 4.472 4.320 0.000 0.000 0.218 427 A C 1.250 178.836 177.584 0.004 0.000 1.228 427 A CA 0.097 52.137 52.037 0.005 0.000 0.857 427 A CB -0.127 18.877 19.000 0.006 0.000 0.897 427 A HN 0.428 nan 8.150 nan 0.000 0.495 428 D N -0.968 119.434 120.400 0.003 0.000 2.392 428 D HA 0.107 4.747 4.640 0.000 0.000 0.206 428 D C 0.396 176.698 176.300 0.002 0.000 1.046 428 D CA -0.162 53.840 54.000 0.002 0.000 0.865 428 D CB -0.011 40.790 40.800 0.002 0.000 0.969 428 D HN 0.299 nan 8.370 nan 0.000 0.509 429 L N 2.255 123.479 121.223 0.003 0.000 2.653 429 L HA -0.080 4.260 4.340 0.000 0.000 0.288 429 L C 0.416 177.287 176.870 0.002 0.000 1.243 429 L CA 0.893 55.734 54.840 0.002 0.000 0.906 429 L CB 0.053 42.113 42.059 0.003 0.000 1.154 429 L HN -0.123 nan 8.230 nan 0.000 0.498 430 R N 3.124 123.625 120.500 0.002 0.000 2.912 430 R HA 0.749 5.090 4.340 0.000 0.000 0.262 430 R C -0.047 176.253 176.300 0.001 0.000 1.057 430 R CA -0.311 55.790 56.100 0.001 0.000 0.981 430 R CB 1.441 31.741 30.300 0.001 0.000 1.201 430 R HN 0.776 nan 8.270 nan 0.000 0.484 431 G N -0.053 108.748 108.800 0.001 0.000 3.122 431 G HA2 0.298 4.258 3.960 0.000 0.000 0.180 431 G HA3 0.298 4.258 3.960 0.000 0.000 0.180 431 G C -0.174 174.726 174.900 0.001 0.000 1.279 431 G CA -0.102 44.998 45.100 0.001 0.000 0.987 431 G HN 0.355 nan 8.290 nan 0.000 0.589 432 Q N -0.551 119.250 119.800 0.001 0.000 2.388 432 Q HA 0.163 4.503 4.340 0.000 0.000 0.204 432 Q C 1.121 177.121 176.000 0.001 0.000 0.946 432 Q CA 0.034 55.837 55.803 0.001 0.000 0.880 432 Q CB -0.125 28.613 28.738 0.001 0.000 0.997 432 Q HN 0.532 nan 8.270 nan 0.000 0.552 433 N N 1.493 120.194 118.700 0.001 0.000 2.483 433 N HA -0.084 4.656 4.740 0.000 0.000 0.264 433 N C 0.653 176.164 175.510 0.001 0.000 1.197 433 N CA -0.062 52.989 53.050 0.001 0.000 0.927 433 N CB 0.598 39.086 38.487 0.002 0.000 1.065 433 N HN 0.265 nan 8.380 nan 0.000 0.461 434 E N 2.561 122.762 120.200 0.001 0.000 2.187 434 E HA -0.294 4.056 4.350 0.000 0.000 0.199 434 E C 0.421 177.022 176.600 0.002 0.000 1.004 434 E CA 1.693 58.094 56.400 0.001 0.000 0.813 434 E CB 0.163 29.864 29.700 0.001 0.000 0.736 434 E HN 0.603 nan 8.360 nan 0.000 0.468 435 D N 0.011 120.412 120.400 0.002 0.000 2.219 435 D HA -0.123 4.517 4.640 0.000 0.000 0.205 435 D C 1.759 178.060 176.300 0.003 0.000 0.970 435 D CA 0.817 54.819 54.000 0.003 0.000 0.851 435 D CB -0.081 40.721 40.800 0.003 0.000 0.943 435 D HN 0.404 nan 8.370 nan 0.000 0.488 436 Q N 0.003 119.805 119.800 0.002 0.000 2.187 436 Q HA -0.062 4.278 4.340 0.000 0.000 0.199 436 Q C 1.723 177.724 176.000 0.002 0.000 0.957 436 Q CA 0.456 56.260 55.803 0.002 0.000 0.857 436 Q CB 0.163 28.902 28.738 0.002 0.000 0.929 436 Q HN 0.185 nan 8.270 nan 0.000 0.453 437 N N 0.227 118.929 118.700 0.002 0.000 2.013 437 N HA -0.163 4.577 4.740 0.000 0.000 0.195 437 N C 1.908 177.420 175.510 0.003 0.000 1.051 437 N CA 1.420 54.471 53.050 0.002 0.000 0.851 437 N CB -0.722 37.766 38.487 0.002 0.000 1.044 437 N HN 0.025 nan 8.380 nan 0.000 0.422 438 V N 1.113 121.029 119.914 0.003 0.000 2.278 438 V HA -0.270 3.850 4.120 0.000 0.000 0.251 438 V C 2.453 178.549 176.094 0.004 0.000 1.062 438 V CA 2.185 64.487 62.300 0.003 0.000 1.038 438 V CB -1.519 30.306 31.823 0.003 0.000 0.646 438 V HN 0.427 nan 8.190 nan 0.000 0.447 439 G N 0.083 108.885 108.800 0.004 0.000 2.491 439 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 439 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 439 G C 1.532 176.434 174.900 0.004 0.000 1.180 439 G CA 1.481 46.584 45.100 0.004 0.000 0.774 439 G HN 0.524 nan 8.290 nan 0.000 0.562 440 I N 0.404 120.976 120.570 0.004 0.000 2.163 440 I HA -0.168 4.002 4.170 0.000 0.000 0.243 440 I C 2.844 178.964 176.117 0.005 0.000 1.085 440 I CA 1.464 62.766 61.300 0.004 0.000 1.347 440 I CB -0.227 37.775 38.000 0.003 0.000 1.044 440 I HN 0.093 nan 8.210 nan 0.000 0.408 441 K N 0.478 120.880 120.400 0.005 0.000 2.009 441 K HA -0.159 4.161 4.320 0.000 0.000 0.210 441 K C 2.168 178.772 176.600 0.006 0.000 1.049 441 K CA 1.526 57.816 56.287 0.005 0.000 0.929 441 K CB -0.434 32.069 32.500 0.004 0.000 0.714 441 K HN 0.099 nan 8.250 nan 0.000 0.440 442 V N 1.501 121.419 119.914 0.006 0.000 2.250 442 V HA -0.370 3.750 4.120 0.000 0.000 0.253 442 V C 2.381 178.480 176.094 0.008 0.000 1.065 442 V CA 2.343 64.647 62.300 0.007 0.000 1.039 442 V CB -0.742 31.085 31.823 0.007 0.000 0.647 442 V HN 0.470 nan 8.190 nan 0.000 0.446 443 A N -1.166 121.659 122.820 0.008 0.000 1.898 443 A HA -0.107 4.213 4.320 0.000 0.000 0.216 443 A C 2.213 179.803 177.584 0.010 0.000 1.181 443 A CA 1.689 53.731 52.037 0.009 0.000 0.620 443 A CB -0.471 18.533 19.000 0.007 0.000 0.819 443 A HN 0.490 nan 8.150 nan 0.000 0.442 444 L N -0.960 120.269 121.223 0.009 0.000 1.989 444 L HA -0.211 4.129 4.340 0.000 0.000 0.211 444 L C 2.873 179.750 176.870 0.012 0.000 1.071 444 L CA 2.027 56.873 54.840 0.010 0.000 0.749 444 L CB -0.449 41.615 42.059 0.009 0.000 0.890 444 L HN 0.488 nan 8.230 nan 0.000 0.431 445 R N 0.047 120.553 120.500 0.010 0.000 2.148 445 R HA -0.143 4.198 4.340 0.000 0.000 0.227 445 R C 2.181 178.489 176.300 0.012 0.000 1.103 445 R CA 1.159 57.266 56.100 0.011 0.000 0.983 445 R CB -0.121 30.184 30.300 0.009 0.000 0.874 445 R HN 0.357 nan 8.270 nan 0.000 0.451 446 A N 0.843 123.671 122.820 0.013 0.000 2.019 446 A HA -0.123 4.197 4.320 0.000 0.000 0.219 446 A C 2.047 179.640 177.584 0.016 0.000 1.164 446 A CA 1.253 53.298 52.037 0.014 0.000 0.644 446 A CB -0.329 18.680 19.000 0.014 0.000 0.805 446 A HN 0.356 nan 8.150 nan 0.000 0.449 447 M N -0.366 119.244 119.600 0.017 0.000 2.557 447 M HA -0.078 4.402 4.480 0.000 0.000 0.259 447 M C 1.162 177.475 176.300 0.021 0.000 1.086 447 M CA 0.921 56.233 55.300 0.019 0.000 1.096 447 M CB -0.336 32.275 32.600 0.019 0.000 1.424 447 M HN 0.456 nan 8.290 nan 0.000 0.488 448 E N 0.733 120.945 120.200 0.020 0.000 2.481 448 E HA 0.051 4.401 4.350 0.000 0.000 0.195 448 E C 2.031 178.644 176.600 0.021 0.000 1.047 448 E CA 0.404 56.817 56.400 0.022 0.000 0.867 448 E CB 0.023 29.735 29.700 0.019 0.000 0.858 448 E HN 0.487 nan 8.360 nan 0.000 0.513 449 A N 2.736 125.567 122.820 0.019 0.000 1.851 449 A HA -0.138 4.182 4.320 0.000 0.000 0.216 449 A C -0.210 177.386 177.584 0.020 0.000 1.195 449 A CA 1.321 53.369 52.037 0.018 0.000 0.622 449 A CB -1.472 17.538 19.000 0.017 0.000 0.831 449 A HN 0.134 nan 8.150 nan 0.000 0.444 450 P HA -0.141 nan 4.420 nan 0.000 0.214 450 P C 1.792 179.110 177.300 0.029 0.000 1.163 450 P CA 1.044 64.158 63.100 0.022 0.000 0.883 450 P CB -0.117 31.596 31.700 0.021 0.000 0.788 451 L N -0.470 120.774 121.223 0.036 0.000 1.989 451 L HA -0.181 4.159 4.340 0.000 0.000 0.211 451 L C 2.462 179.359 176.870 0.044 0.000 1.071 451 L CA 1.955 56.825 54.840 0.050 0.000 0.749 451 L CB -0.678 41.416 42.059 0.059 0.000 0.890 451 L HN -0.275 nan 8.230 nan 0.000 0.431 452 R N -1.008 119.510 120.500 0.030 0.000 2.117 452 R HA -0.248 4.092 4.340 0.000 0.000 0.243 452 R C 2.364 178.677 176.300 0.022 0.000 1.143 452 R CA 1.869 57.982 56.100 0.021 0.000 0.968 452 R CB -0.338 29.971 30.300 0.014 0.000 0.863 452 R HN 0.475 nan 8.270 nan 0.000 0.444 453 Q N 0.415 120.229 119.800 0.023 0.000 2.049 453 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 453 Q C 1.833 177.849 176.000 0.027 0.000 0.971 453 Q CA 1.487 57.303 55.803 0.021 0.000 0.833 453 Q CB -0.039 28.709 28.738 0.017 0.000 0.896 453 Q HN 0.262 nan 8.270 nan 0.000 0.434 454 I N -0.120 120.471 120.570 0.034 0.000 2.118 454 I HA -0.290 3.880 4.170 0.000 0.000 0.241 454 I C 2.168 178.321 176.117 0.059 0.000 1.070 454 I CA 1.248 62.572 61.300 0.041 0.000 1.327 454 I CB -1.101 36.927 38.000 0.047 0.000 1.034 454 I HN 0.116 nan 8.210 nan 0.000 0.405 455 V N 0.910 120.872 119.914 0.080 0.000 2.332 455 V HA -0.284 3.836 4.120 0.000 0.000 0.248 455 V C 2.557 178.681 176.094 0.050 0.000 1.055 455 V CA 1.768 64.122 62.300 0.090 0.000 1.038 455 V CB -0.647 31.197 31.823 0.035 0.000 0.651 455 V HN 0.319 nan 8.190 nan 0.000 0.450 456 L N 0.711 121.952 121.223 0.030 0.000 1.994 456 L HA -0.169 4.171 4.340 0.000 0.000 0.208 456 L C 2.275 179.157 176.870 0.020 0.000 1.071 456 L CA 2.039 56.890 54.840 0.019 0.000 0.745 456 L CB -0.910 41.157 42.059 0.014 0.000 0.892 456 L HN 0.319 nan 8.230 nan 0.000 0.431 457 N N -0.730 117.983 118.700 0.021 0.000 2.132 457 N HA -0.237 4.503 4.740 0.000 0.000 0.191 457 N C 1.788 177.309 175.510 0.018 0.000 1.015 457 N CA 1.898 54.958 53.050 0.016 0.000 0.864 457 N CB -1.072 37.423 38.487 0.014 0.000 1.006 457 N HN 0.450 nan 8.380 nan 0.000 0.430 458 C N -0.791 118.526 119.300 0.029 0.000 2.472 458 C HA 0.206 4.666 4.460 0.000 0.000 0.278 458 C C 1.778 176.786 174.990 0.030 0.000 1.447 458 C CA 0.478 59.514 59.018 0.031 0.000 1.773 458 C CB -1.308 26.467 27.740 0.058 0.000 1.793 458 C HN 0.680 nan 8.230 nan 0.000 0.544 459 G N 0.668 109.483 108.800 0.026 0.000 2.157 459 G HA2 -0.171 3.789 3.960 0.000 0.000 0.248 459 G HA3 -0.171 3.789 3.960 0.000 0.000 0.248 459 G C -0.149 174.763 174.900 0.021 0.000 0.979 459 G CA 0.263 45.375 45.100 0.019 0.000 0.650 459 G HN 0.592 nan 8.290 nan 0.000 0.529 460 E N 0.514 120.731 120.200 0.028 0.000 2.280 460 E HA 0.421 4.771 4.350 0.000 0.000 0.261 460 E C -0.052 176.544 176.600 -0.007 0.000 1.088 460 E CA -0.798 55.611 56.400 0.014 0.000 0.915 460 E CB 0.931 30.644 29.700 0.022 0.000 1.141 460 E HN 0.374 nan 8.360 nan 0.000 0.433 461 E N 1.535 121.719 120.200 -0.026 0.000 2.324 461 E HA 0.063 4.413 4.350 0.000 0.000 0.271 461 E C -1.739 174.832 176.600 -0.048 0.000 1.028 461 E CA -1.408 54.974 56.400 -0.029 0.000 0.890 461 E CB 0.910 30.592 29.700 -0.029 0.000 1.004 461 E HN 0.242 nan 8.360 nan 0.000 0.431 462 P HA -0.137 nan 4.420 nan 0.000 0.211 462 P C 1.558 178.839 177.300 -0.032 0.000 1.188 462 P CA 1.122 64.205 63.100 -0.029 0.000 0.904 462 P CB 0.016 31.711 31.700 -0.009 0.000 0.765 463 S N -0.206 115.483 115.700 -0.019 0.000 2.408 463 S HA -0.233 4.237 4.470 0.000 0.000 0.241 463 S C 2.048 176.633 174.600 -0.025 0.000 1.080 463 S CA 2.253 60.443 58.200 -0.016 0.000 1.109 463 S CB -2.033 61.160 63.200 -0.012 0.000 0.966 463 S HN -0.057 nan 8.310 nan 0.000 0.449 464 V N 1.255 121.149 119.914 -0.034 0.000 2.307 464 V HA -0.103 4.017 4.120 0.000 0.000 0.245 464 V C 2.705 178.769 176.094 -0.050 0.000 1.045 464 V CA 1.691 63.969 62.300 -0.037 0.000 1.024 464 V CB -0.721 31.083 31.823 -0.032 0.000 0.651 464 V HN 0.495 nan 8.190 nan 0.000 0.449 465 V N 0.114 119.969 119.914 -0.098 0.000 2.407 465 V HA -0.245 3.875 4.120 0.000 0.000 0.248 465 V C 2.642 178.718 176.094 -0.029 0.000 1.055 465 V CA 1.945 64.162 62.300 -0.138 0.000 1.049 465 V CB -0.928 30.632 31.823 -0.439 0.000 0.662 465 V HN 0.562 nan 8.190 nan 0.000 0.455 466 A N 0.729 123.534 122.820 -0.024 0.000 1.858 466 A HA -0.307 4.013 4.320 0.000 0.000 0.216 466 A C 2.058 179.649 177.584 0.013 0.000 1.190 466 A CA 2.366 54.408 52.037 0.009 0.000 0.617 466 A CB -0.962 18.041 19.000 0.005 0.000 0.827 466 A HN 0.677 nan 8.150 nan 0.000 0.443 467 N N -0.176 118.521 118.700 -0.004 0.000 2.061 467 N HA -0.213 4.527 4.740 0.000 0.000 0.193 467 N C 1.781 177.282 175.510 -0.014 0.000 1.030 467 N CA 3.337 56.382 53.050 -0.008 0.000 0.856 467 N CB -0.582 37.894 38.487 -0.018 0.000 1.023 467 N HN 0.496 nan 8.380 nan 0.000 0.424 468 T N -2.300 112.229 114.554 -0.043 0.000 2.951 468 T HA 0.002 4.352 4.350 0.000 0.000 0.268 468 T C 1.922 176.633 174.700 0.018 0.000 1.073 468 T CA 1.149 63.196 62.100 -0.089 0.000 1.134 468 T CB -0.675 68.018 68.868 -0.293 0.000 0.884 468 T HN 0.032 nan 8.240 nan 0.000 0.479 469 V N 1.811 121.767 119.914 0.071 0.000 2.343 469 V HA -0.112 4.008 4.120 0.000 0.000 0.247 469 V C 2.829 179.014 176.094 0.151 0.000 1.051 469 V CA 1.818 64.207 62.300 0.149 0.000 1.036 469 V CB -0.492 31.409 31.823 0.130 0.000 0.654 469 V HN 0.537 nan 8.190 nan 0.000 0.451 470 K N 0.249 120.699 120.400 0.083 0.000 2.209 470 K HA -0.100 4.220 4.320 0.000 0.000 0.204 470 K C 2.159 178.788 176.600 0.048 0.000 1.048 470 K CA 1.340 57.663 56.287 0.060 0.000 0.940 470 K CB -0.569 31.951 32.500 0.032 0.000 0.729 470 K HN 0.567 nan 8.250 nan 0.000 0.451 471 G N 1.295 110.117 108.800 0.037 0.000 2.498 471 G HA2 -0.124 3.836 3.960 0.000 0.000 0.219 471 G HA3 -0.124 3.836 3.960 0.000 0.000 0.219 471 G C 0.853 175.735 174.900 -0.031 0.000 1.119 471 G CA 0.800 45.897 45.100 -0.005 0.000 0.766 471 G HN 0.370 nan 8.290 nan 0.000 0.552 472 G N -1.020 107.795 108.800 0.024 0.000 2.630 472 G HA2 0.514 4.474 3.960 0.000 0.000 0.223 472 G HA3 0.514 4.474 3.960 0.000 0.000 0.223 472 G C -0.867 174.038 174.900 0.008 0.000 1.434 472 G CA -0.392 44.672 45.100 -0.059 0.000 1.057 472 G HN 0.175 nan 8.290 nan 0.000 0.570 473 D N -2.261 118.158 120.400 0.031 0.000 2.599 473 D HA 0.466 5.106 4.640 0.000 0.000 0.252 473 D C 0.712 177.063 176.300 0.085 0.000 1.232 473 D CA 0.495 54.519 54.000 0.040 0.000 0.819 473 D CB 1.846 42.644 40.800 -0.003 0.000 1.401 473 D HN 0.904 nan 8.370 nan 0.000 0.429 474 G N 1.513 110.353 108.800 0.066 0.000 2.634 474 G HA2 -0.321 3.639 3.960 0.000 0.000 0.309 474 G HA3 -0.321 3.639 3.960 0.000 0.000 0.309 474 G C 0.276 175.232 174.900 0.094 0.000 1.265 474 G CA 0.162 45.304 45.100 0.069 0.000 0.998 474 G HN 0.592 nan 8.290 nan 0.000 0.551 475 N N 0.493 119.254 118.700 0.101 0.000 2.376 475 N HA 0.170 4.910 4.740 0.000 0.000 0.249 475 N C -0.153 175.442 175.510 0.141 0.000 1.140 475 N CA 0.018 53.127 53.050 0.099 0.000 0.870 475 N CB 0.374 38.900 38.487 0.065 0.000 1.124 475 N HN 0.471 nan 8.380 nan 0.000 0.505 476 Y N 1.361 121.691 120.300 0.051 0.000 2.442 476 Y HA 0.406 4.956 4.550 0.000 0.000 0.330 476 Y C 0.768 176.731 175.900 0.106 0.000 1.129 476 Y CA 0.095 58.239 58.100 0.074 0.000 1.365 476 Y CB 0.384 38.878 38.460 0.058 0.000 1.233 476 Y HN 0.151 nan 8.280 nan 0.000 0.529 477 G N 3.959 112.543 108.800 -0.359 0.000 2.706 477 G HA2 0.278 4.238 3.960 0.000 0.000 0.307 477 G HA3 0.278 4.238 3.960 0.000 0.000 0.307 477 G C -2.487 172.340 174.900 -0.121 0.000 1.307 477 G CA -0.878 44.118 45.100 -0.173 0.000 0.790 477 G HN 0.530 nan 8.290 nan 0.000 0.503 478 Y N 1.254 121.478 120.300 -0.127 0.000 2.352 478 Y HA 0.652 5.202 4.550 0.000 0.000 0.339 478 Y C -0.413 175.361 175.900 -0.209 0.000 0.992 478 Y CA -1.699 56.251 58.100 -0.251 0.000 1.100 478 Y CB 1.864 40.209 38.460 -0.192 0.000 1.192 478 Y HN 0.446 nan 8.280 nan 0.000 0.458 479 N N 4.689 122.973 118.700 -0.692 0.000 2.589 479 N HA 0.267 5.007 4.740 0.000 0.000 0.232 479 N C 0.421 175.411 175.510 -0.868 0.000 1.015 479 N CA 0.400 53.113 53.050 -0.563 0.000 0.931 479 N CB 1.168 39.449 38.487 -0.344 0.000 1.150 479 N HN 0.851 nan 8.380 nan 0.000 0.512 480 A N 3.597 125.989 122.820 -0.713 0.000 2.032 480 A HA -0.108 4.212 4.320 0.000 0.000 0.221 480 A C 2.044 179.427 177.584 -0.334 0.000 1.165 480 A CA 1.877 53.582 52.037 -0.554 0.000 0.645 480 A CB -0.689 18.220 19.000 -0.151 0.000 0.807 480 A HN 0.724 nan 8.150 nan 0.000 0.453 481 A N -0.695 121.966 122.820 -0.265 0.000 1.898 481 A HA -0.034 4.286 4.320 0.000 0.000 0.216 481 A C 2.269 179.751 177.584 -0.170 0.000 1.181 481 A CA 2.291 54.228 52.037 -0.166 0.000 0.620 481 A CB -0.809 18.114 19.000 -0.129 0.000 0.819 481 A HN 0.871 nan 8.150 nan 0.000 0.442 482 T N -2.999 111.416 114.554 -0.231 0.000 3.044 482 T HA 0.226 4.576 4.350 0.000 0.000 0.260 482 T C 0.220 174.789 174.700 -0.217 0.000 1.019 482 T CA 0.679 62.670 62.100 -0.182 0.000 0.921 482 T CB -0.386 68.392 68.868 -0.149 0.000 1.053 482 T HN 0.642 nan 8.240 nan 0.000 0.533 483 E N 0.565 120.546 120.200 -0.365 0.000 2.494 483 E HA -0.223 4.127 4.350 0.000 0.000 0.249 483 E C -0.775 175.651 176.600 -0.290 0.000 1.184 483 E CA 0.693 56.874 56.400 -0.366 0.000 0.727 483 E CB -2.366 27.306 29.700 -0.046 0.000 1.281 483 E HN 0.743 nan 8.360 nan 0.000 0.405 484 E N -0.287 119.692 120.200 -0.369 0.000 2.212 484 E HA 0.494 4.844 4.350 0.000 0.000 0.268 484 E C -0.646 175.779 176.600 -0.292 0.000 0.902 484 E CA -0.750 55.514 56.400 -0.226 0.000 0.779 484 E CB 1.000 30.641 29.700 -0.098 0.000 1.172 484 E HN 0.123 nan 8.360 nan 0.000 0.409 485 Y N 0.699 121.012 120.300 0.022 0.000 2.326 485 Y HA 0.653 5.203 4.550 0.000 0.000 0.324 485 Y C 1.146 176.990 175.900 -0.094 0.000 1.291 485 Y CA 0.340 58.375 58.100 -0.108 0.000 1.348 485 Y CB 1.546 39.959 38.460 -0.078 0.000 1.294 485 Y HN 0.669 nan 8.280 nan 0.000 0.525 486 G N 0.504 109.262 108.800 -0.069 0.000 2.344 486 G HA2 -0.042 3.918 3.960 0.000 0.000 0.282 486 G HA3 -0.042 3.918 3.960 0.000 0.000 0.282 486 G C -1.911 173.045 174.900 0.093 0.000 1.281 486 G CA -1.160 44.009 45.100 0.116 0.000 0.877 486 G HN 0.542 nan 8.290 nan 0.000 0.494 487 N N 1.126 119.903 118.700 0.127 0.000 2.406 487 N HA 0.150 4.890 4.740 0.000 0.000 0.251 487 N C 1.657 177.188 175.510 0.035 0.000 1.069 487 N CA -0.555 52.556 53.050 0.103 0.000 0.947 487 N CB 0.836 39.383 38.487 0.100 0.000 1.111 487 N HN 0.379 nan 8.380 nan 0.000 0.497 488 M N 3.579 123.188 119.600 0.015 0.000 2.202 488 M HA -0.157 4.323 4.480 0.000 0.000 0.262 488 M C 1.701 177.998 176.300 -0.004 0.000 1.063 488 M CA 1.203 56.495 55.300 -0.013 0.000 1.097 488 M CB -0.522 32.072 32.600 -0.011 0.000 1.382 488 M HN 0.596 nan 8.290 nan 0.000 0.413 489 I N 0.119 120.697 120.570 0.013 0.000 2.193 489 I HA -0.270 3.900 4.170 0.000 0.000 0.240 489 I C 1.919 178.041 176.117 0.009 0.000 1.084 489 I CA 1.101 62.408 61.300 0.012 0.000 1.365 489 I CB -0.418 37.593 38.000 0.020 0.000 1.064 489 I HN 0.186 nan 8.210 nan 0.000 0.410 490 D N 0.778 121.187 120.400 0.016 0.000 2.116 490 D HA -0.232 4.408 4.640 0.000 0.000 0.193 490 D C 2.122 178.424 176.300 0.002 0.000 0.998 490 D CA 1.651 55.660 54.000 0.014 0.000 0.836 490 D CB -0.289 40.526 40.800 0.025 0.000 0.951 490 D HN 0.313 nan 8.370 nan 0.000 0.449 491 M N -0.790 118.807 119.600 -0.005 0.000 2.686 491 M HA 0.082 4.562 4.480 0.000 0.000 0.246 491 M C 1.114 177.397 176.300 -0.029 0.000 1.096 491 M CA 0.858 56.144 55.300 -0.023 0.000 1.076 491 M CB 0.154 32.728 32.600 -0.044 0.000 1.504 491 M HN 0.137 nan 8.290 nan 0.000 0.524 492 G N 1.518 110.307 108.800 -0.019 0.000 2.160 492 G HA2 -0.196 3.764 3.960 0.000 0.000 0.244 492 G HA3 -0.196 3.764 3.960 0.000 0.000 0.244 492 G C -0.194 174.691 174.900 -0.025 0.000 1.022 492 G CA -0.377 44.712 45.100 -0.018 0.000 0.741 492 G HN 0.375 nan 8.290 nan 0.000 0.508 493 I N 1.463 122.015 120.570 -0.030 0.000 2.388 493 I HA 0.547 4.717 4.170 0.000 0.000 0.281 493 I C 0.511 176.617 176.117 -0.018 0.000 1.046 493 I CA -1.094 60.186 61.300 -0.033 0.000 1.187 493 I CB 0.372 38.339 38.000 -0.055 0.000 1.351 493 I HN 0.401 nan 8.210 nan 0.000 0.472 494 L N 3.015 124.232 121.223 -0.011 0.000 2.409 494 L HA 0.817 5.157 4.340 0.000 0.000 0.262 494 L C -1.430 175.440 176.870 0.001 0.000 0.992 494 L CA -0.637 54.202 54.840 -0.002 0.000 0.817 494 L CB 3.144 45.205 42.059 0.003 0.000 1.350 494 L HN 0.103 nan 8.230 nan 0.000 0.411 495 D N 1.944 122.347 120.400 0.005 0.000 2.350 495 D HA 0.512 5.152 4.640 0.000 0.000 0.245 495 D C -2.632 173.674 176.300 0.011 0.000 1.036 495 D CA -1.331 52.673 54.000 0.006 0.000 0.848 495 D CB 2.340 43.145 40.800 0.007 0.000 1.307 495 D HN 0.386 nan 8.370 nan 0.000 0.469 496 P HA 0.041 nan 4.420 nan 0.000 0.267 496 P C 0.824 178.134 177.300 0.016 0.000 1.200 496 P CA 0.044 63.153 63.100 0.015 0.000 0.772 496 P CB 0.677 32.387 31.700 0.018 0.000 0.855 497 T N 1.752 116.317 114.554 0.018 0.000 2.708 497 T HA -0.184 4.166 4.350 0.000 0.000 0.266 497 T C 1.649 176.361 174.700 0.021 0.000 1.037 497 T CA 1.117 63.229 62.100 0.019 0.000 1.146 497 T CB -0.391 68.487 68.868 0.018 0.000 0.865 497 T HN 0.480 nan 8.240 nan 0.000 0.435 498 K N 0.547 120.961 120.400 0.022 0.000 2.071 498 K HA -0.211 4.109 4.320 0.000 0.000 0.217 498 K C 2.430 179.049 176.600 0.031 0.000 1.054 498 K CA 2.120 58.423 56.287 0.027 0.000 0.937 498 K CB -0.611 31.907 32.500 0.029 0.000 0.719 498 K HN 0.327 nan 8.250 nan 0.000 0.454 499 V N -0.209 119.719 119.914 0.023 0.000 2.379 499 V HA -0.174 3.946 4.120 0.000 0.000 0.245 499 V C 1.843 177.954 176.094 0.028 0.000 1.044 499 V CA 2.466 64.779 62.300 0.021 0.000 1.036 499 V CB -0.627 31.196 31.823 -0.000 0.000 0.664 499 V HN 0.365 nan 8.190 nan 0.000 0.453 500 T N 0.613 115.181 114.554 0.023 0.000 2.720 500 T HA -0.205 4.145 4.350 0.000 0.000 0.268 500 T C 1.927 176.646 174.700 0.031 0.000 1.037 500 T CA 2.304 64.419 62.100 0.025 0.000 1.144 500 T CB -0.387 68.494 68.868 0.021 0.000 0.864 500 T HN 0.655 nan 8.240 nan 0.000 0.444 501 R N 0.917 121.435 120.500 0.029 0.000 2.075 501 R HA -0.107 4.233 4.340 0.000 0.000 0.230 501 R C 2.631 178.955 176.300 0.039 0.000 1.140 501 R CA 1.951 58.066 56.100 0.024 0.000 0.928 501 R CB -0.587 29.723 30.300 0.016 0.000 0.834 501 R HN 0.235 nan 8.270 nan 0.000 0.429 502 S N 0.909 116.648 115.700 0.066 0.000 2.378 502 S HA -0.291 4.179 4.470 0.000 0.000 0.229 502 S C 2.099 176.829 174.600 0.218 0.000 1.052 502 S CA 1.608 59.899 58.200 0.151 0.000 1.084 502 S CB -0.667 62.641 63.200 0.180 0.000 0.950 502 S HN 0.625 nan 8.310 nan 0.000 0.440 503 A N 1.580 124.482 122.820 0.137 0.000 1.869 503 A HA -0.167 4.153 4.320 0.000 0.000 0.218 503 A C 2.164 179.812 177.584 0.107 0.000 1.203 503 A CA 1.822 53.926 52.037 0.111 0.000 0.638 503 A CB -1.020 18.014 19.000 0.055 0.000 0.831 503 A HN 0.462 nan 8.150 nan 0.000 0.450 504 L N -0.999 120.264 121.223 0.066 0.000 1.994 504 L HA -0.271 4.069 4.340 0.000 0.000 0.208 504 L C 2.892 179.780 176.870 0.030 0.000 1.071 504 L CA 2.300 57.164 54.840 0.041 0.000 0.745 504 L CB -0.599 41.473 42.059 0.023 0.000 0.892 504 L HN 0.556 nan 8.230 nan 0.000 0.431 505 Q N -1.474 118.325 119.800 -0.002 0.000 2.124 505 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 505 Q C 1.956 177.901 176.000 -0.092 0.000 0.977 505 Q CA 1.879 57.632 55.803 -0.084 0.000 0.850 505 Q CB -0.116 28.519 28.738 -0.172 0.000 0.901 505 Q HN 0.490 nan 8.270 nan 0.000 0.429 506 Y N -0.403 119.897 120.300 0.000 0.000 2.337 506 Y HA -0.064 4.486 4.550 0.000 0.000 0.293 506 Y C 2.215 178.116 175.900 0.001 0.000 1.123 506 Y CA 0.829 58.928 58.100 -0.001 0.000 1.201 506 Y CB -0.292 38.166 38.460 -0.003 0.000 1.011 506 Y HN 0.120 nan 8.280 nan 0.000 0.545 507 A N -0.055 122.859 122.820 0.157 0.000 1.902 507 A HA -0.137 4.183 4.320 0.000 0.000 0.217 507 A C 2.428 180.048 177.584 0.060 0.000 1.181 507 A CA 1.795 53.886 52.037 0.091 0.000 0.623 507 A CB -1.194 17.843 19.000 0.062 0.000 0.818 507 A HN 0.375 nan 8.150 nan 0.000 0.443 508 A N -0.447 122.396 122.820 0.037 0.000 1.933 508 A HA -0.087 4.233 4.320 0.000 0.000 0.218 508 A C 2.480 180.071 177.584 0.012 0.000 1.175 508 A CA 2.211 54.257 52.037 0.015 0.000 0.628 508 A CB -0.901 18.097 19.000 -0.003 0.000 0.814 508 A HN 0.723 nan 8.150 nan 0.000 0.444 509 S N -0.618 115.089 115.700 0.011 0.000 2.343 509 S HA -0.147 4.323 4.470 0.000 0.000 0.219 509 S C 1.948 176.569 174.600 0.035 0.000 1.033 509 S CA 1.792 59.998 58.200 0.009 0.000 1.014 509 S CB -0.767 62.429 63.200 -0.005 0.000 0.915 509 S HN 0.594 nan 8.310 nan 0.000 0.435 510 V N 1.608 121.558 119.914 0.061 0.000 2.594 510 V HA 0.023 4.143 4.120 0.000 0.000 0.253 510 V C 2.573 178.689 176.094 0.037 0.000 1.069 510 V CA 1.894 64.226 62.300 0.054 0.000 1.082 510 V CB -1.027 30.834 31.823 0.063 0.000 0.680 510 V HN 0.652 nan 8.190 nan 0.000 0.469 511 A N -0.186 122.654 122.820 0.032 0.000 1.874 511 A HA 0.109 4.429 4.320 0.000 0.000 0.214 511 A C 2.377 179.973 177.584 0.020 0.000 1.189 511 A CA 1.411 53.463 52.037 0.025 0.000 0.615 511 A CB -1.344 17.670 19.000 0.023 0.000 0.830 511 A HN 0.577 nan 8.150 nan 0.000 0.443 512 G N 0.085 108.895 108.800 0.016 0.000 2.476 512 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 512 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 512 G C 1.407 176.316 174.900 0.015 0.000 1.164 512 G CA 1.295 46.402 45.100 0.013 0.000 0.768 512 G HN 0.313 nan 8.290 nan 0.000 0.560 513 L N 0.244 121.478 121.223 0.019 0.000 2.013 513 L HA -0.055 4.285 4.340 0.000 0.000 0.212 513 L C 3.043 179.926 176.870 0.021 0.000 1.073 513 L CA 1.576 56.429 54.840 0.021 0.000 0.753 513 L CB -0.752 41.323 42.059 0.026 0.000 0.890 513 L HN 0.269 nan 8.230 nan 0.000 0.432 514 M N -1.668 117.946 119.600 0.022 0.000 2.099 514 M HA -0.202 4.278 4.480 0.000 0.000 0.262 514 M C 2.209 178.521 176.300 0.019 0.000 1.067 514 M CA 1.624 56.937 55.300 0.022 0.000 1.124 514 M CB -0.324 32.289 32.600 0.023 0.000 1.353 514 M HN 0.137 nan 8.290 nan 0.000 0.410 515 I N 0.109 120.689 120.570 0.017 0.000 2.502 515 I HA -0.243 3.927 4.170 0.000 0.000 0.258 515 I C 1.649 177.776 176.117 0.017 0.000 1.172 515 I CA 1.375 62.685 61.300 0.015 0.000 1.430 515 I CB -0.501 37.507 38.000 0.013 0.000 1.086 515 I HN 0.413 nan 8.210 nan 0.000 0.440 516 T N -4.012 110.553 114.554 0.018 0.000 3.174 516 T HA 0.177 4.527 4.350 0.000 0.000 0.269 516 T C 0.535 175.249 174.700 0.024 0.000 1.017 516 T CA -0.316 61.796 62.100 0.020 0.000 0.899 516 T CB -0.296 68.583 68.868 0.017 0.000 1.077 516 T HN -0.065 nan 8.240 nan 0.000 0.552 517 T N 2.592 117.160 114.554 0.024 0.000 2.771 517 T HA 0.296 4.646 4.350 0.000 0.000 0.291 517 T C 0.606 175.325 174.700 0.033 0.000 0.954 517 T CA -0.472 61.644 62.100 0.026 0.000 1.045 517 T CB 1.398 70.279 68.868 0.023 0.000 0.917 517 T HN 0.130 nan 8.240 nan 0.000 0.484 518 E N 0.649 120.876 120.200 0.044 0.000 2.490 518 E HA 0.174 4.524 4.350 0.000 0.000 0.209 518 E C 0.153 176.797 176.600 0.074 0.000 0.971 518 E CA 0.085 56.531 56.400 0.076 0.000 0.988 518 E CB 0.744 30.506 29.700 0.103 0.000 1.029 518 E HN 0.532 nan 8.360 nan 0.000 0.496 519 C N 0.451 119.748 119.300 -0.005 0.000 2.985 519 C HA 0.680 5.140 4.460 0.000 0.000 0.314 519 C C -1.468 173.460 174.990 -0.104 0.000 1.215 519 C CA -0.548 58.380 59.018 -0.150 0.000 1.414 519 C CB 0.783 28.430 27.740 -0.155 0.000 1.842 519 C HN 0.137 nan 8.230 nan 0.000 0.477 520 M N 5.138 124.661 119.600 -0.130 0.000 2.224 520 M HA 0.460 4.940 4.480 0.000 0.000 0.281 520 M C -1.272 175.090 176.300 0.102 0.000 1.025 520 M CA -0.387 54.945 55.300 0.053 0.000 0.954 520 M CB 1.981 34.710 32.600 0.214 0.000 1.639 520 M HN 0.407 nan 8.290 nan 0.000 0.461 521 V N 1.778 121.698 119.914 0.010 0.000 2.495 521 V HA 0.841 4.961 4.120 0.000 0.000 0.298 521 V C -0.153 175.865 176.094 -0.126 0.000 1.031 521 V CA -0.332 61.946 62.300 -0.037 0.000 0.871 521 V CB 2.013 33.810 31.823 -0.044 0.000 0.988 521 V HN 0.927 nan 8.190 nan 0.000 0.432 522 T N 2.011 116.448 114.554 -0.195 0.000 2.739 522 T HA 0.289 4.639 4.350 0.000 0.000 0.303 522 T C -1.536 173.046 174.700 -0.197 0.000 1.389 522 T CA -0.641 61.291 62.100 -0.282 0.000 1.001 522 T CB 1.908 70.417 68.868 -0.599 0.000 1.436 522 T HN 0.678 nan 8.240 nan 0.000 0.500 523 D N 1.591 121.890 120.400 -0.167 0.000 2.357 523 D HA 0.265 4.905 4.640 0.000 0.000 0.242 523 D C 0.243 176.487 176.300 -0.094 0.000 1.153 523 D CA -0.151 53.787 54.000 -0.103 0.000 0.918 523 D CB 0.786 41.540 40.800 -0.078 0.000 1.181 523 D HN 0.410 nan 8.370 nan 0.000 0.435 524 L N 2.508 123.704 121.223 -0.046 0.000 2.453 524 L HA 0.089 4.429 4.340 0.000 0.000 0.272 524 L C -1.327 175.529 176.870 -0.022 0.000 1.182 524 L CA -1.346 53.483 54.840 -0.019 0.000 0.858 524 L CB -0.034 42.024 42.059 -0.002 0.000 1.120 524 L HN 0.244 nan 8.230 nan 0.000 0.474 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 525 P CB 0.000 31.711 31.700 0.018 0.000 0.726