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_E 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 0.000 177.575 177.584 -0.015 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 3 A N 2.295 125.109 122.820 -0.010 0.000 2.561 3 A HA 0.502 4.822 4.320 0.000 0.000 0.234 3 A C 0.268 177.845 177.584 -0.012 0.000 1.055 3 A CA 0.482 52.516 52.037 -0.005 0.000 0.756 3 A CB -0.044 18.956 19.000 0.001 0.000 0.986 3 A HN 0.626 nan 8.150 nan 0.000 0.505 4 K N 1.492 121.888 120.400 -0.006 0.000 2.208 4 K HA 0.402 4.722 4.320 0.000 0.000 0.247 4 K C -1.211 175.396 176.600 0.012 0.000 0.953 4 K CA -0.744 55.534 56.287 -0.015 0.000 0.837 4 K CB 1.578 34.067 32.500 -0.018 0.000 1.131 4 K HN 0.690 nan 8.250 nan 0.000 0.431 5 D N 1.880 122.290 120.400 0.017 0.000 2.329 5 D HA 0.214 4.854 4.640 0.000 0.000 0.232 5 D C -0.926 175.490 176.300 0.194 0.000 1.088 5 D CA -0.510 53.561 54.000 0.119 0.000 0.835 5 D CB 0.981 41.883 40.800 0.169 0.000 1.078 5 D HN 0.276 nan 8.370 nan 0.000 0.495 6 V N 1.367 121.346 119.914 0.110 0.000 2.472 6 V HA 0.662 4.782 4.120 0.000 0.000 0.290 6 V C -0.371 175.635 176.094 -0.147 0.000 1.037 6 V CA -0.549 61.736 62.300 -0.024 0.000 0.908 6 V CB 1.509 33.225 31.823 -0.178 0.000 0.985 6 V HN 0.338 nan 8.190 nan 0.000 0.454 7 K N 3.952 124.176 120.400 -0.292 0.000 2.371 7 K HA 0.715 5.035 4.320 0.000 0.000 0.251 7 K C -1.613 174.702 176.600 -0.474 0.000 0.934 7 K CA -0.462 55.585 56.287 -0.401 0.000 0.798 7 K CB 2.315 34.391 32.500 -0.707 0.000 1.204 7 K HN 0.722 nan 8.250 nan 0.000 0.427 8 F N 0.253 120.154 119.950 -0.083 0.000 2.575 8 F HA 0.446 4.973 4.527 0.000 0.000 0.330 8 F C 1.315 177.081 175.800 -0.056 0.000 1.056 8 F CA 0.175 58.147 58.000 -0.046 0.000 0.964 8 F CB 1.718 40.701 39.000 -0.029 0.000 1.258 8 F HN 0.806 nan 8.300 nan 0.000 0.484 9 G N 1.815 110.731 108.800 0.194 0.000 2.661 9 G HA2 -0.515 3.445 3.960 0.000 0.000 0.327 9 G HA3 -0.515 3.445 3.960 0.000 0.000 0.327 9 G C 0.935 175.856 174.900 0.034 0.000 1.320 9 G CA 1.210 46.366 45.100 0.092 0.000 0.997 9 G HN 0.922 nan 8.290 nan 0.000 0.543 10 N N 0.158 118.870 118.700 0.020 0.000 2.120 10 N HA -0.094 4.646 4.740 0.000 0.000 0.188 10 N C 1.782 177.279 175.510 -0.022 0.000 1.024 10 N CA 2.270 55.320 53.050 -0.000 0.000 0.852 10 N CB -0.267 38.220 38.487 -0.001 0.000 1.003 10 N HN 0.526 nan 8.380 nan 0.000 0.424 11 D N 0.029 120.410 120.400 -0.032 0.000 2.137 11 D HA -0.205 4.435 4.640 0.000 0.000 0.189 11 D C 1.865 178.085 176.300 -0.134 0.000 0.998 11 D CA 1.952 55.905 54.000 -0.080 0.000 0.839 11 D CB -0.818 39.930 40.800 -0.087 0.000 0.962 11 D HN 0.474 nan 8.370 nan 0.000 0.446 12 A N 0.417 123.151 122.820 -0.144 0.000 1.908 12 A HA -0.204 4.116 4.320 0.000 0.000 0.218 12 A C 2.201 179.735 177.584 -0.083 0.000 1.181 12 A CA 1.586 53.511 52.037 -0.188 0.000 0.627 12 A CB -0.417 18.500 19.000 -0.139 0.000 0.818 12 A HN 0.147 nan 8.150 nan 0.000 0.445 13 R N -0.870 119.607 120.500 -0.039 0.000 2.066 13 R HA -0.069 4.271 4.340 0.000 0.000 0.232 13 R C 2.094 178.387 176.300 -0.011 0.000 1.131 13 R CA 1.409 57.503 56.100 -0.011 0.000 0.955 13 R CB -0.625 29.675 30.300 0.000 0.000 0.851 13 R HN 0.382 nan 8.270 nan 0.000 0.432 14 V N 1.942 121.842 119.914 -0.023 0.000 2.287 14 V HA -0.297 3.823 4.120 0.000 0.000 0.248 14 V C 2.289 178.376 176.094 -0.011 0.000 1.053 14 V CA 1.728 64.018 62.300 -0.017 0.000 1.027 14 V CB -0.374 31.434 31.823 -0.024 0.000 0.646 14 V HN 0.282 nan 8.190 nan 0.000 0.447 15 K N -0.558 119.825 120.400 -0.029 0.000 1.991 15 K HA -0.203 4.117 4.320 0.000 0.000 0.212 15 K C 2.151 178.776 176.600 0.041 0.000 1.049 15 K CA 1.905 58.196 56.287 0.006 0.000 0.932 15 K CB -0.756 31.737 32.500 -0.012 0.000 0.717 15 K HN 0.410 nan 8.250 nan 0.000 0.441 16 M N 0.821 120.447 119.600 0.043 0.000 2.116 16 M HA -0.234 4.246 4.480 0.000 0.000 0.255 16 M C 2.136 178.457 176.300 0.035 0.000 1.075 16 M CA 1.505 56.836 55.300 0.052 0.000 1.087 16 M CB -0.118 32.508 32.600 0.044 0.000 1.340 16 M HN 0.115 nan 8.290 nan 0.000 0.402 17 L N 0.163 121.400 121.223 0.023 0.000 2.109 17 L HA -0.116 4.224 4.340 0.000 0.000 0.207 17 L C 2.207 179.088 176.870 0.018 0.000 1.086 17 L CA 1.683 56.534 54.840 0.018 0.000 0.760 17 L CB -0.535 41.531 42.059 0.012 0.000 0.910 17 L HN 0.202 nan 8.230 nan 0.000 0.437 18 R N -0.320 120.192 120.500 0.020 0.000 2.091 18 R HA -0.118 4.222 4.340 0.000 0.000 0.238 18 R C 2.237 178.551 176.300 0.022 0.000 1.136 18 R CA 1.256 57.367 56.100 0.020 0.000 0.959 18 R CB -1.174 29.139 30.300 0.021 0.000 0.856 18 R HN 0.573 nan 8.270 nan 0.000 0.437 19 G N 0.938 109.757 108.800 0.031 0.000 2.514 19 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 19 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 19 G C 1.505 176.417 174.900 0.020 0.000 1.198 19 G CA 1.328 46.445 45.100 0.029 0.000 0.780 19 G HN 0.155 nan 8.290 nan 0.000 0.565 20 V N 1.459 121.386 119.914 0.021 0.000 2.250 20 V HA -0.326 3.794 4.120 0.000 0.000 0.250 20 V C 2.518 178.619 176.094 0.013 0.000 1.060 20 V CA 2.416 64.725 62.300 0.017 0.000 1.030 20 V CB -0.986 30.848 31.823 0.017 0.000 0.643 20 V HN 0.481 nan 8.190 nan 0.000 0.445 21 N N -0.162 118.546 118.700 0.013 0.000 2.069 21 N HA -0.157 4.583 4.740 0.000 0.000 0.191 21 N C 1.760 177.275 175.510 0.008 0.000 1.031 21 N CA 1.433 54.489 53.050 0.010 0.000 0.852 21 N CB -0.270 38.223 38.487 0.010 0.000 1.018 21 N HN 0.322 nan 8.380 nan 0.000 0.423 22 V N 1.862 121.782 119.914 0.009 0.000 2.255 22 V HA -0.215 3.905 4.120 0.000 0.000 0.247 22 V C 2.239 178.335 176.094 0.004 0.000 1.051 22 V CA 1.294 63.598 62.300 0.007 0.000 1.018 22 V CB -0.681 31.146 31.823 0.007 0.000 0.641 22 V HN 0.386 nan 8.190 nan 0.000 0.445 23 L N 1.056 122.282 121.223 0.005 0.000 1.955 23 L HA -0.152 4.188 4.340 0.000 0.000 0.213 23 L C 2.593 179.465 176.870 0.004 0.000 1.072 23 L CA 2.915 57.757 54.840 0.003 0.000 0.755 23 L CB -1.750 40.312 42.059 0.004 0.000 0.888 23 L HN 0.303 nan 8.230 nan 0.000 0.432 24 A N 0.073 122.897 122.820 0.006 0.000 1.896 24 A HA -0.307 4.013 4.320 0.000 0.000 0.220 24 A C 1.895 179.482 177.584 0.005 0.000 1.206 24 A CA 2.329 54.370 52.037 0.007 0.000 0.647 24 A CB -1.105 17.901 19.000 0.009 0.000 0.828 24 A HN 0.626 nan 8.150 nan 0.000 0.455 25 D N -0.061 120.341 120.400 0.005 0.000 2.123 25 D HA -0.060 4.580 4.640 0.000 0.000 0.196 25 D C 2.125 178.426 176.300 0.001 0.000 0.992 25 D CA 1.612 55.614 54.000 0.003 0.000 0.833 25 D CB -0.550 40.252 40.800 0.003 0.000 0.954 25 D HN 0.491 nan 8.370 nan 0.000 0.455 26 A N 0.310 123.130 122.820 -0.000 0.000 1.972 26 A HA -0.103 4.217 4.320 0.000 0.000 0.219 26 A C 2.387 179.969 177.584 -0.002 0.000 1.169 26 A CA 1.061 53.096 52.037 -0.003 0.000 0.635 26 A CB -0.404 18.593 19.000 -0.005 0.000 0.810 26 A HN 0.181 nan 8.150 nan 0.000 0.446 27 V N -0.224 119.690 119.914 -0.000 0.000 2.599 27 V HA -0.141 3.979 4.120 0.000 0.000 0.245 27 V C 2.272 178.367 176.094 0.002 0.000 1.046 27 V CA 1.651 63.951 62.300 0.000 0.000 1.065 27 V CB -0.497 31.326 31.823 0.001 0.000 0.703 27 V HN 0.475 nan 8.190 nan 0.000 0.464 28 K N 0.833 121.235 120.400 0.004 0.000 2.074 28 K HA -0.195 4.125 4.320 0.000 0.000 0.209 28 K C 2.100 178.702 176.600 0.004 0.000 1.048 28 K CA 1.931 58.221 56.287 0.005 0.000 0.926 28 K CB -0.674 31.829 32.500 0.005 0.000 0.713 28 K HN 0.568 nan 8.250 nan 0.000 0.444 29 V N -0.118 119.798 119.914 0.002 0.000 2.794 29 V HA -0.181 3.939 4.120 0.000 0.000 0.260 29 V C 1.965 178.060 176.094 0.002 0.000 1.103 29 V CA 2.147 64.448 62.300 0.002 0.000 1.125 29 V CB -1.506 30.317 31.823 -0.000 0.000 0.702 29 V HN 0.382 nan 8.190 nan 0.000 0.494 30 T N -2.333 112.222 114.554 0.002 0.000 3.206 30 T HA 0.382 4.732 4.350 0.000 0.000 0.253 30 T C 0.163 174.865 174.700 0.004 0.000 1.042 30 T CA -0.239 61.862 62.100 0.002 0.000 0.931 30 T CB -0.118 68.750 68.868 0.000 0.000 1.029 30 T HN 0.362 nan 8.240 nan 0.000 0.564 31 L N 2.183 123.410 121.223 0.007 0.000 2.265 31 L HA 0.694 5.034 4.340 0.000 0.000 0.288 31 L C 0.527 177.404 176.870 0.011 0.000 1.058 31 L CA 1.170 56.016 54.840 0.010 0.000 0.809 31 L CB 0.132 42.198 42.059 0.012 0.000 1.179 31 L HN 0.611 nan 8.230 nan 0.000 0.429 32 G N 4.664 113.470 108.800 0.010 0.000 2.655 32 G HA2 -0.137 3.823 3.960 0.000 0.000 0.680 32 G HA3 -0.137 3.823 3.960 0.000 0.000 0.680 32 G C -2.317 172.585 174.900 0.003 0.000 1.302 32 G CA -0.330 44.776 45.100 0.010 0.000 0.872 32 G HN 0.501 nan 8.290 nan 0.000 0.540 33 P HA -0.022 nan 4.420 nan 0.000 0.218 33 P C 0.981 178.276 177.300 -0.007 0.000 1.149 33 P CA 1.338 64.432 63.100 -0.010 0.000 0.817 33 P CB 0.070 31.756 31.700 -0.024 0.000 0.785 34 K N 0.495 120.895 120.400 -0.001 0.000 2.708 34 K HA 0.242 4.562 4.320 0.000 0.000 0.219 34 K C 1.111 177.713 176.600 0.004 0.000 1.068 34 K CA -0.348 55.941 56.287 0.002 0.000 1.212 34 K CB 0.007 32.511 32.500 0.008 0.000 0.978 34 K HN 0.088 nan 8.250 nan 0.000 0.475 35 G N 0.899 109.701 108.800 0.003 0.000 2.606 35 G HA2 0.194 4.155 3.960 0.000 0.000 0.252 35 G HA3 0.194 4.155 3.960 0.000 0.000 0.252 35 G C -0.191 174.709 174.900 0.001 0.000 1.206 35 G CA -0.415 44.687 45.100 0.003 0.000 0.861 35 G HN 0.232 nan 8.290 nan 0.000 0.561 36 R N -0.362 120.138 120.500 0.000 0.000 2.912 36 R HA 0.337 4.677 4.340 0.000 0.000 0.262 36 R C -0.692 175.607 176.300 -0.003 0.000 1.057 36 R CA -1.013 55.086 56.100 -0.002 0.000 0.981 36 R CB 1.442 31.741 30.300 -0.002 0.000 1.201 36 R HN 0.473 nan 8.270 nan 0.000 0.484 37 N N -0.046 118.651 118.700 -0.004 0.000 2.489 37 N HA 0.382 5.122 4.740 0.000 0.000 0.284 37 N C -0.877 174.628 175.510 -0.008 0.000 1.158 37 N CA -0.369 52.678 53.050 -0.006 0.000 0.965 37 N CB 1.810 40.292 38.487 -0.007 0.000 1.195 37 N HN 0.117 nan 8.380 nan 0.000 0.506 38 V N 0.852 120.760 119.914 -0.010 0.000 2.715 38 V HA 0.430 4.550 4.120 0.000 0.000 0.310 38 V C -0.067 176.016 176.094 -0.018 0.000 1.054 38 V CA -0.840 61.452 62.300 -0.013 0.000 0.928 38 V CB 2.118 33.934 31.823 -0.013 0.000 1.007 38 V HN 0.287 nan 8.190 nan 0.000 0.437 39 V N 5.218 125.118 119.914 -0.023 0.000 2.370 39 V HA 0.470 4.590 4.120 0.000 0.000 0.283 39 V C -0.336 175.733 176.094 -0.042 0.000 1.023 39 V CA -0.436 61.845 62.300 -0.032 0.000 0.857 39 V CB 1.304 33.108 31.823 -0.032 0.000 0.985 39 V HN 0.612 nan 8.190 nan 0.000 0.443 40 L N 3.814 125.005 121.223 -0.053 0.000 2.287 40 L HA 0.535 4.875 4.340 0.000 0.000 0.287 40 L C 0.128 176.930 176.870 -0.113 0.000 1.022 40 L CA -0.511 54.286 54.840 -0.071 0.000 0.814 40 L CB 1.300 43.323 42.059 -0.060 0.000 1.217 40 L HN 0.499 nan 8.230 nan 0.000 0.420 41 D N 3.078 123.403 120.400 -0.126 0.000 2.363 41 D HA 0.256 4.896 4.640 0.000 0.000 0.240 41 D C -0.545 175.566 176.300 -0.315 0.000 1.236 41 D CA 0.245 54.142 54.000 -0.172 0.000 0.927 41 D CB 0.815 41.537 40.800 -0.130 0.000 1.150 41 D HN 0.387 nan 8.370 nan 0.000 0.458 42 K N -0.069 120.081 120.400 -0.417 0.000 2.589 42 K HA 0.157 4.477 4.320 0.000 0.000 0.253 42 K C 0.692 176.929 176.600 -0.605 0.000 0.974 42 K CA -0.369 55.380 56.287 -0.896 0.000 0.835 42 K CB 1.476 33.359 32.500 -1.027 0.000 1.272 42 K HN 0.304 nan 8.250 nan 0.000 0.444 43 S N 2.758 118.195 115.700 -0.438 0.000 2.382 43 S HA -0.166 4.304 4.470 0.000 0.000 0.228 43 S C 1.619 176.344 174.600 0.208 0.000 1.027 43 S CA 0.967 59.186 58.200 0.032 0.000 0.991 43 S CB -0.575 62.742 63.200 0.195 0.000 0.823 43 S HN 0.506 nan 8.310 nan 0.000 0.469 44 F N 2.896 122.842 119.950 -0.007 0.000 2.338 44 F HA 0.070 4.597 4.527 0.000 0.000 0.305 44 F C 1.963 177.760 175.800 -0.006 0.000 1.288 44 F CA 0.514 58.510 58.000 -0.007 0.000 1.280 44 F CB -1.811 37.184 39.000 -0.007 0.000 0.893 44 F HN 0.481 nan 8.300 nan 0.000 0.591 45 G N -1.802 107.092 108.800 0.158 0.000 3.253 45 G HA2 0.596 4.556 3.960 0.000 0.000 0.175 45 G HA3 0.596 4.556 3.960 0.000 0.000 0.175 45 G C -0.940 173.955 174.900 -0.008 0.000 1.098 45 G CA -0.203 44.935 45.100 0.062 0.000 0.790 45 G HN 0.581 nan 8.290 nan 0.000 0.648 46 A N 0.711 123.529 122.820 -0.004 0.000 2.520 46 A HA 0.553 4.873 4.320 0.000 0.000 0.235 46 A C -1.870 175.678 177.584 -0.059 0.000 1.065 46 A CA -0.250 51.770 52.037 -0.027 0.000 0.764 46 A CB -0.623 18.370 19.000 -0.011 0.000 1.002 46 A HN 0.347 nan 8.150 nan 0.000 0.502 47 P HA 0.209 nan 4.420 nan 0.000 0.272 47 P C -0.100 177.162 177.300 -0.062 0.000 1.248 47 P CA 0.083 63.127 63.100 -0.093 0.000 0.799 47 P CB 0.400 32.055 31.700 -0.076 0.000 0.997 48 T N 1.090 115.605 114.554 -0.065 0.000 2.797 48 T HA 0.554 4.904 4.350 0.000 0.000 0.279 48 T C -0.096 174.586 174.700 -0.031 0.000 0.991 48 T CA -0.295 61.782 62.100 -0.037 0.000 0.979 48 T CB 0.022 68.869 68.868 -0.035 0.000 0.943 48 T HN 0.119 nan 8.240 nan 0.000 0.444 49 I N 2.850 123.408 120.570 -0.019 0.000 2.354 49 I HA 0.539 4.709 4.170 0.000 0.000 0.292 49 I C 0.489 176.601 176.117 -0.009 0.000 0.989 49 I CA -0.386 60.905 61.300 -0.015 0.000 1.188 49 I CB 1.794 39.786 38.000 -0.012 0.000 1.342 49 I HN 0.445 nan 8.210 nan 0.000 0.457 50 T N 4.157 118.705 114.554 -0.010 0.000 2.883 50 T HA 0.330 4.681 4.350 0.000 0.000 0.301 50 T C -0.003 174.694 174.700 -0.005 0.000 1.158 50 T CA -0.606 61.491 62.100 -0.005 0.000 1.007 50 T CB 1.783 70.648 68.868 -0.004 0.000 1.186 50 T HN 0.700 nan 8.240 nan 0.000 0.499 51 K N 1.268 121.667 120.400 -0.002 0.000 2.387 51 K HA 0.204 4.524 4.320 0.000 0.000 0.203 51 K C -0.504 176.095 176.600 -0.002 0.000 1.030 51 K CA -0.100 56.186 56.287 -0.002 0.000 1.099 51 K CB 0.332 32.832 32.500 -0.000 0.000 0.863 51 K HN 0.530 nan 8.250 nan 0.000 0.529 52 D N -0.709 119.690 120.400 -0.003 0.000 2.412 52 D HA 0.164 4.804 4.640 0.000 0.000 0.224 52 D C 1.158 177.454 176.300 -0.008 0.000 1.093 52 D CA -0.259 53.738 54.000 -0.005 0.000 0.850 52 D CB 1.365 42.161 40.800 -0.006 0.000 1.046 52 D HN 0.151 nan 8.370 nan 0.000 0.507 53 G N 2.596 111.391 108.800 -0.007 0.000 2.513 53 G HA2 -0.298 3.663 3.960 0.000 0.000 0.219 53 G HA3 -0.298 3.663 3.960 0.000 0.000 0.219 53 G C 1.496 176.390 174.900 -0.011 0.000 1.160 53 G CA 0.968 46.064 45.100 -0.007 0.000 0.767 53 G HN 0.511 nan 8.290 nan 0.000 0.571 54 V N 0.342 120.246 119.914 -0.017 0.000 2.490 54 V HA -0.119 4.001 4.120 0.000 0.000 0.250 54 V C 2.887 178.971 176.094 -0.016 0.000 1.061 54 V CA 2.730 65.016 62.300 -0.022 0.000 1.064 54 V CB -0.311 31.490 31.823 -0.037 0.000 0.670 54 V HN 0.341 nan 8.190 nan 0.000 0.461 55 S N -0.439 115.254 115.700 -0.012 0.000 2.355 55 S HA -0.147 4.323 4.470 0.000 0.000 0.222 55 S C 1.849 176.445 174.600 -0.006 0.000 1.031 55 S CA 1.631 59.828 58.200 -0.006 0.000 0.993 55 S CB -0.116 63.082 63.200 -0.003 0.000 0.859 55 S HN 0.510 nan 8.310 nan 0.000 0.453 56 V N 1.971 121.880 119.914 -0.008 0.000 2.295 56 V HA -0.196 3.924 4.120 0.000 0.000 0.246 56 V C 2.623 178.712 176.094 -0.008 0.000 1.049 56 V CA 1.723 64.017 62.300 -0.009 0.000 1.024 56 V CB -1.228 30.590 31.823 -0.008 0.000 0.648 56 V HN 0.527 nan 8.190 nan 0.000 0.447 57 A N 0.473 123.288 122.820 -0.008 0.000 1.865 57 A HA -0.245 4.075 4.320 0.000 0.000 0.217 57 A C 2.281 179.860 177.584 -0.007 0.000 1.191 57 A CA 1.867 53.900 52.037 -0.008 0.000 0.623 57 A CB -0.599 18.395 19.000 -0.010 0.000 0.826 57 A HN 0.497 nan 8.150 nan 0.000 0.444 58 R N -0.236 120.260 120.500 -0.007 0.000 2.226 58 R HA -0.157 4.183 4.340 0.000 0.000 0.246 58 R C 1.288 177.589 176.300 0.003 0.000 1.161 58 R CA 1.348 57.446 56.100 -0.003 0.000 0.997 58 R CB -0.455 29.846 30.300 0.001 0.000 0.870 58 R HN 0.559 nan 8.270 nan 0.000 0.465 59 E N 0.326 120.525 120.200 -0.001 0.000 2.385 59 E HA 0.069 4.420 4.350 0.000 0.000 0.194 59 E C 0.648 177.245 176.600 -0.005 0.000 1.013 59 E CA 0.172 56.571 56.400 -0.002 0.000 0.866 59 E CB 0.242 29.934 29.700 -0.013 0.000 0.832 59 E HN 0.156 nan 8.360 nan 0.000 0.500 60 I N 2.095 122.661 120.570 -0.005 0.000 2.396 60 I HA 0.164 4.334 4.170 0.000 0.000 0.289 60 I C 0.376 176.491 176.117 -0.004 0.000 1.056 60 I CA 0.129 61.426 61.300 -0.005 0.000 1.365 60 I CB 0.380 38.378 38.000 -0.004 0.000 1.407 60 I HN -0.057 nan 8.210 nan 0.000 0.509 61 E N 6.242 126.439 120.200 -0.005 0.000 2.290 61 E HA 0.482 4.833 4.350 0.000 0.000 0.274 61 E C -1.906 174.691 176.600 -0.006 0.000 0.889 61 E CA -0.672 55.724 56.400 -0.006 0.000 0.760 61 E CB 2.153 31.849 29.700 -0.007 0.000 1.206 61 E HN 0.234 nan 8.360 nan 0.000 0.419 62 L N 3.189 124.409 121.223 -0.006 0.000 2.322 62 L HA 0.319 4.659 4.340 0.000 0.000 0.269 62 L C 1.308 178.175 176.870 -0.005 0.000 1.012 62 L CA -0.058 54.782 54.840 -0.001 0.000 0.815 62 L CB 1.409 43.472 42.059 0.007 0.000 1.295 62 L HN 0.845 nan 8.230 nan 0.000 0.438 63 E N 0.306 120.506 120.200 0.000 0.000 2.076 63 E HA -0.125 4.225 4.350 0.000 0.000 0.190 63 E C 0.262 176.861 176.600 -0.001 0.000 0.979 63 E CA 0.476 56.875 56.400 -0.002 0.000 0.807 63 E CB 0.149 29.850 29.700 0.002 0.000 0.761 63 E HN 0.640 nan 8.360 nan 0.000 0.454 64 D N 0.865 121.275 120.400 0.018 0.000 2.389 64 D HA -0.066 4.574 4.640 0.000 0.000 0.263 64 D C 0.564 176.871 176.300 0.013 0.000 1.255 64 D CA 0.044 54.069 54.000 0.042 0.000 0.914 64 D CB 0.778 41.625 40.800 0.079 0.000 1.116 64 D HN 0.063 nan 8.370 nan 0.000 0.502 65 K N 3.407 123.770 120.400 -0.061 0.000 2.160 65 K HA -0.175 4.145 4.320 0.000 0.000 0.206 65 K C 1.682 178.127 176.600 -0.257 0.000 1.047 65 K CA 1.113 57.278 56.287 -0.204 0.000 0.930 65 K CB -0.186 32.104 32.500 -0.349 0.000 0.720 65 K HN 0.509 nan 8.250 nan 0.000 0.450 66 F N 1.119 121.057 119.950 -0.019 0.000 2.219 66 F HA -0.005 4.522 4.527 0.000 0.000 0.294 66 F C 2.352 178.143 175.800 -0.016 0.000 1.086 66 F CA 0.748 58.734 58.000 -0.022 0.000 1.330 66 F CB -0.337 38.648 39.000 -0.024 0.000 1.047 66 F HN 0.063 nan 8.300 nan 0.000 0.495 67 E N 0.141 120.447 120.200 0.176 0.000 2.085 67 E HA -0.265 4.085 4.350 0.000 0.000 0.194 67 E C 1.846 178.478 176.600 0.053 0.000 0.994 67 E CA 1.344 57.800 56.400 0.094 0.000 0.801 67 E CB -0.294 29.447 29.700 0.069 0.000 0.743 67 E HN 0.276 nan 8.360 nan 0.000 0.453 68 N N 0.573 119.289 118.700 0.026 0.000 2.069 68 N HA -0.173 4.567 4.740 0.000 0.000 0.191 68 N C 1.735 177.244 175.510 -0.002 0.000 1.031 68 N CA 1.431 54.480 53.050 -0.002 0.000 0.852 68 N CB -0.031 38.439 38.487 -0.029 0.000 1.018 68 N HN 0.074 nan 8.380 nan 0.000 0.423 69 M N -0.623 118.975 119.600 -0.005 0.000 2.149 69 M HA -0.075 4.405 4.480 0.000 0.000 0.261 69 M C 2.133 178.445 176.300 0.020 0.000 1.064 69 M CA 1.675 56.974 55.300 -0.001 0.000 1.102 69 M CB -0.607 31.994 32.600 0.002 0.000 1.369 69 M HN 0.347 nan 8.290 nan 0.000 0.408 70 G N -0.057 108.766 108.800 0.039 0.000 2.459 70 G HA2 -0.221 3.740 3.960 0.000 0.000 0.217 70 G HA3 -0.221 3.740 3.960 0.000 0.000 0.217 70 G C 1.587 176.500 174.900 0.021 0.000 1.183 70 G CA 1.122 46.243 45.100 0.034 0.000 0.776 70 G HN 0.557 nan 8.290 nan 0.000 0.552 71 A N -0.368 122.462 122.820 0.017 0.000 1.933 71 A HA -0.042 4.278 4.320 0.000 0.000 0.218 71 A C 2.353 179.939 177.584 0.004 0.000 1.175 71 A CA 1.864 53.907 52.037 0.009 0.000 0.628 71 A CB -0.319 18.685 19.000 0.007 0.000 0.814 71 A HN 0.324 nan 8.150 nan 0.000 0.444 72 Q N -0.946 118.854 119.800 0.000 0.000 2.369 72 Q HA 0.006 4.346 4.340 0.000 0.000 0.206 72 Q C 1.951 177.949 176.000 -0.004 0.000 0.963 72 Q CA 0.954 56.754 55.803 -0.006 0.000 0.894 72 Q CB -0.254 28.477 28.738 -0.012 0.000 0.965 72 Q HN 0.781 nan 8.270 nan 0.000 0.475 73 M N -0.478 119.124 119.600 0.003 0.000 2.155 73 M HA -0.106 4.374 4.480 0.000 0.000 0.258 73 M C 2.204 178.508 176.300 0.007 0.000 1.092 73 M CA 1.035 56.339 55.300 0.006 0.000 1.153 73 M CB -0.258 32.350 32.600 0.013 0.000 1.316 73 M HN 0.017 nan 8.290 nan 0.000 0.431 74 V N -0.483 119.437 119.914 0.011 0.000 2.568 74 V HA -0.268 3.852 4.120 0.000 0.000 0.253 74 V C 2.103 178.199 176.094 0.004 0.000 1.072 74 V CA 1.912 64.220 62.300 0.012 0.000 1.084 74 V CB -1.418 30.413 31.823 0.014 0.000 0.676 74 V HN 0.508 nan 8.190 nan 0.000 0.469 75 K N 0.573 120.972 120.400 -0.001 0.000 2.218 75 K HA -0.271 4.049 4.320 0.000 0.000 0.205 75 K C 2.193 178.780 176.600 -0.021 0.000 1.046 75 K CA 1.974 58.256 56.287 -0.010 0.000 0.933 75 K CB -0.137 32.357 32.500 -0.010 0.000 0.728 75 K HN 0.693 nan 8.250 nan 0.000 0.454 76 E N 0.377 120.564 120.200 -0.021 0.000 2.371 76 E HA -0.100 4.250 4.350 0.000 0.000 0.194 76 E C 1.813 178.378 176.600 -0.059 0.000 1.012 76 E CA 0.505 56.880 56.400 -0.042 0.000 0.860 76 E CB 0.251 29.932 29.700 -0.032 0.000 0.811 76 E HN 0.285 nan 8.360 nan 0.000 0.502 77 V N -0.017 119.884 119.914 -0.021 0.000 2.270 77 V HA -0.127 3.993 4.120 0.000 0.000 0.245 77 V C 2.224 178.299 176.094 -0.032 0.000 1.043 77 V CA 1.958 64.260 62.300 0.003 0.000 1.014 77 V CB -0.499 31.358 31.823 0.057 0.000 0.645 77 V HN 0.254 nan 8.190 nan 0.000 0.447 78 A N 0.022 122.829 122.820 -0.022 0.000 1.978 78 A HA -0.206 4.114 4.320 0.000 0.000 0.220 78 A C 2.618 180.166 177.584 -0.060 0.000 1.170 78 A CA 2.630 54.651 52.037 -0.026 0.000 0.636 78 A CB -1.081 17.909 19.000 -0.017 0.000 0.810 78 A HN 0.811 nan 8.150 nan 0.000 0.448 79 S N -1.204 114.449 115.700 -0.079 0.000 2.377 79 S HA -0.091 4.379 4.470 0.000 0.000 0.223 79 S C 2.149 176.651 174.600 -0.164 0.000 1.030 79 S CA 1.346 59.487 58.200 -0.098 0.000 0.970 79 S CB -0.235 62.917 63.200 -0.079 0.000 0.830 79 S HN 0.420 nan 8.310 nan 0.000 0.473 80 K N 1.254 121.496 120.400 -0.264 0.000 2.062 80 K HA 0.157 4.477 4.320 0.000 0.000 0.205 80 K C 2.363 178.629 176.600 -0.556 0.000 1.051 80 K CA 1.097 57.085 56.287 -0.499 0.000 0.941 80 K CB -0.945 31.073 32.500 -0.803 0.000 0.719 80 K HN 0.418 nan 8.250 nan 0.000 0.440 81 A N 2.107 124.705 122.820 -0.371 0.000 1.927 81 A HA -0.261 4.059 4.320 0.000 0.000 0.220 81 A C 2.012 179.562 177.584 -0.057 0.000 1.185 81 A CA 2.194 54.200 52.037 -0.051 0.000 0.639 81 A CB -0.774 18.256 19.000 0.049 0.000 0.820 81 A HN 0.528 nan 8.150 nan 0.000 0.451 82 N N -0.952 117.685 118.700 -0.104 0.000 2.250 82 N HA -0.145 4.595 4.740 0.000 0.000 0.181 82 N C 0.793 176.235 175.510 -0.113 0.000 1.017 82 N CA 1.303 54.290 53.050 -0.105 0.000 0.866 82 N CB -0.150 38.278 38.487 -0.099 0.000 0.985 82 N HN 0.373 nan 8.380 nan 0.000 0.429 83 D N 0.650 120.984 120.400 -0.110 0.000 2.224 83 D HA -0.022 4.618 4.640 0.000 0.000 0.205 83 D C 1.708 177.991 176.300 -0.028 0.000 0.965 83 D CA 0.548 54.505 54.000 -0.072 0.000 0.852 83 D CB -0.072 40.678 40.800 -0.083 0.000 0.947 83 D HN 0.377 nan 8.370 nan 0.000 0.494 84 A N 0.494 123.301 122.820 -0.022 0.000 1.855 84 A HA 0.251 4.571 4.320 0.000 0.000 0.213 84 A C 1.927 179.561 177.584 0.083 0.000 1.195 84 A CA 1.853 53.937 52.037 0.078 0.000 0.610 84 A CB 0.010 19.146 19.000 0.227 0.000 0.837 84 A HN 0.213 nan 8.150 nan 0.000 0.444 85 A N -2.963 119.888 122.820 0.053 0.000 2.653 85 A HA 0.474 4.794 4.320 0.000 0.000 0.248 85 A C 1.449 179.022 177.584 -0.019 0.000 1.211 85 A CA 0.983 53.057 52.037 0.062 0.000 0.991 85 A CB -0.458 18.587 19.000 0.076 0.000 1.252 85 A HN 1.934 nan 8.150 nan 0.000 0.593 86 G N -0.103 108.603 108.800 -0.158 0.000 2.296 86 G HA2 -0.198 3.762 3.960 0.000 0.000 0.282 86 G HA3 -0.198 3.762 3.960 0.000 0.000 0.282 86 G C -0.183 174.610 174.900 -0.178 0.000 1.014 86 G CA 0.899 45.778 45.100 -0.368 0.000 0.812 86 G HN 0.711 nan 8.290 nan 0.000 0.508 87 D N -2.448 117.915 120.400 -0.062 0.000 2.653 87 D HA 0.532 5.172 4.640 0.000 0.000 0.258 87 D C 0.868 177.172 176.300 0.007 0.000 1.252 87 D CA 0.832 54.822 54.000 -0.016 0.000 0.777 87 D CB 0.717 41.527 40.800 0.016 0.000 1.339 87 D HN 1.228 nan 8.370 nan 0.000 0.422 88 G N 0.409 109.216 108.800 0.012 0.000 2.157 88 G HA2 -0.326 3.634 3.960 0.000 0.000 0.248 88 G HA3 -0.326 3.634 3.960 0.000 0.000 0.248 88 G C 1.018 175.933 174.900 0.025 0.000 0.979 88 G CA 1.653 46.768 45.100 0.024 0.000 0.650 88 G HN 0.798 nan 8.290 nan 0.000 0.529 89 T N -2.435 112.125 114.554 0.010 0.000 2.759 89 T HA -0.119 4.231 4.350 0.000 0.000 0.269 89 T C 2.229 176.936 174.700 0.010 0.000 1.042 89 T CA 2.578 64.681 62.100 0.005 0.000 1.140 89 T CB -0.633 68.226 68.868 -0.015 0.000 0.864 89 T HN 0.370 nan 8.240 nan 0.000 0.455 90 T N 1.852 116.412 114.554 0.009 0.000 2.737 90 T HA -0.072 4.278 4.350 0.000 0.000 0.265 90 T C 2.258 176.968 174.700 0.016 0.000 1.038 90 T CA 1.728 63.834 62.100 0.010 0.000 1.144 90 T CB -0.939 67.934 68.868 0.008 0.000 0.866 90 T HN 0.511 nan 8.240 nan 0.000 0.434 91 T N 2.380 116.946 114.554 0.020 0.000 2.595 91 T HA -0.124 4.226 4.350 0.000 0.000 0.264 91 T C 2.394 177.112 174.700 0.030 0.000 1.058 91 T CA 1.428 63.543 62.100 0.024 0.000 1.166 91 T CB -0.870 68.013 68.868 0.026 0.000 0.863 91 T HN 0.435 nan 8.240 nan 0.000 0.415 92 A N 1.494 124.338 122.820 0.040 0.000 1.882 92 A HA -0.291 4.029 4.320 0.000 0.000 0.220 92 A C 2.546 180.155 177.584 0.041 0.000 1.253 92 A CA 2.928 54.997 52.037 0.054 0.000 0.664 92 A CB -1.694 17.352 19.000 0.077 0.000 0.838 92 A HN 0.514 nan 8.150 nan 0.000 0.460 93 T N -0.479 114.093 114.554 0.030 0.000 2.653 93 T HA -0.190 4.160 4.350 0.000 0.000 0.268 93 T C 1.857 176.570 174.700 0.021 0.000 1.035 93 T CA 1.871 63.984 62.100 0.022 0.000 1.154 93 T CB -0.644 68.232 68.868 0.014 0.000 0.862 93 T HN 0.204 nan 8.240 nan 0.000 0.441 94 V N 1.229 121.155 119.914 0.020 0.000 2.332 94 V HA -0.144 3.976 4.120 0.000 0.000 0.248 94 V C 2.498 178.603 176.094 0.019 0.000 1.055 94 V CA 1.531 63.842 62.300 0.017 0.000 1.038 94 V CB -0.665 31.168 31.823 0.016 0.000 0.651 94 V HN 0.442 nan 8.190 nan 0.000 0.450 95 L N -0.171 121.065 121.223 0.023 0.000 2.046 95 L HA -0.183 4.157 4.340 0.000 0.000 0.208 95 L C 2.695 179.579 176.870 0.023 0.000 1.077 95 L CA 1.618 56.472 54.840 0.022 0.000 0.747 95 L CB -0.702 41.372 42.059 0.025 0.000 0.896 95 L HN 0.382 nan 8.230 nan 0.000 0.432 96 A N 0.129 122.965 122.820 0.028 0.000 1.873 96 A HA -0.276 4.044 4.320 0.000 0.000 0.215 96 A C 2.188 179.785 177.584 0.022 0.000 1.186 96 A CA 1.689 53.742 52.037 0.028 0.000 0.616 96 A CB -0.608 18.412 19.000 0.033 0.000 0.823 96 A HN 0.537 nan 8.150 nan 0.000 0.442 97 Q N -0.015 119.796 119.800 0.019 0.000 2.234 97 Q HA -0.013 4.327 4.340 0.000 0.000 0.206 97 Q C 1.747 177.755 176.000 0.014 0.000 0.980 97 Q CA 2.192 58.004 55.803 0.016 0.000 0.869 97 Q CB -0.430 28.317 28.738 0.014 0.000 0.912 97 Q HN 0.505 nan 8.270 nan 0.000 0.436 98 A N 0.833 123.661 122.820 0.015 0.000 1.861 98 A HA 0.038 4.358 4.320 0.000 0.000 0.212 98 A C 2.120 179.711 177.584 0.013 0.000 1.199 98 A CA 1.006 53.050 52.037 0.013 0.000 0.613 98 A CB -0.556 18.452 19.000 0.012 0.000 0.846 98 A HN 0.436 nan 8.150 nan 0.000 0.446 99 I N -0.005 120.573 120.570 0.014 0.000 2.151 99 I HA -0.326 3.844 4.170 0.000 0.000 0.243 99 I C 2.361 178.486 176.117 0.014 0.000 1.080 99 I CA 1.717 63.026 61.300 0.014 0.000 1.339 99 I CB -0.587 37.422 38.000 0.016 0.000 1.039 99 I HN 0.301 nan 8.210 nan 0.000 0.409 100 I N 0.376 120.956 120.570 0.016 0.000 2.142 100 I HA -0.282 3.888 4.170 0.000 0.000 0.240 100 I C 2.646 178.771 176.117 0.013 0.000 1.078 100 I CA 1.703 63.012 61.300 0.015 0.000 1.343 100 I CB -0.671 37.340 38.000 0.017 0.000 1.046 100 I HN 0.227 nan 8.210 nan 0.000 0.405 101 T N 0.123 114.684 114.554 0.012 0.000 2.607 101 T HA -0.211 4.139 4.350 0.000 0.000 0.267 101 T C 1.890 176.595 174.700 0.009 0.000 1.049 101 T CA 1.547 63.653 62.100 0.010 0.000 1.162 101 T CB -0.219 68.654 68.868 0.009 0.000 0.863 101 T HN 0.247 nan 8.240 nan 0.000 0.424 102 E N 0.545 120.750 120.200 0.009 0.000 2.051 102 E HA -0.019 4.331 4.350 0.000 0.000 0.192 102 E C 2.513 179.118 176.600 0.008 0.000 0.991 102 E CA 1.228 57.632 56.400 0.008 0.000 0.799 102 E CB -1.068 28.637 29.700 0.007 0.000 0.748 102 E HN 0.542 nan 8.360 nan 0.000 0.449 103 G N 1.342 110.148 108.800 0.009 0.000 2.491 103 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 103 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 103 G C 1.727 176.633 174.900 0.010 0.000 1.180 103 G CA 0.883 45.989 45.100 0.010 0.000 0.774 103 G HN 0.233 nan 8.290 nan 0.000 0.562 104 L N 0.136 121.365 121.223 0.010 0.000 2.081 104 L HA -0.122 4.218 4.340 0.000 0.000 0.212 104 L C 2.858 179.733 176.870 0.008 0.000 1.080 104 L CA 1.648 56.494 54.840 0.010 0.000 0.754 104 L CB -0.346 41.718 42.059 0.010 0.000 0.893 104 L HN 0.275 nan 8.230 nan 0.000 0.433 105 K N 0.069 120.473 120.400 0.007 0.000 2.148 105 K HA -0.139 4.181 4.320 0.000 0.000 0.204 105 K C 2.040 178.643 176.600 0.005 0.000 1.050 105 K CA 1.155 57.445 56.287 0.005 0.000 0.942 105 K CB 0.028 32.531 32.500 0.005 0.000 0.724 105 K HN 0.287 nan 8.250 nan 0.000 0.446 106 A N 0.205 123.029 122.820 0.006 0.000 2.016 106 A HA -0.014 4.306 4.320 0.000 0.000 0.217 106 A C 2.041 179.629 177.584 0.006 0.000 1.162 106 A CA 0.743 52.783 52.037 0.006 0.000 0.662 106 A CB -0.138 18.866 19.000 0.006 0.000 0.812 106 A HN 0.129 nan 8.150 nan 0.000 0.450 107 V N -0.068 119.850 119.914 0.008 0.000 2.427 107 V HA -0.210 3.910 4.120 0.000 0.000 0.248 107 V C 2.919 179.017 176.094 0.007 0.000 1.051 107 V CA 1.757 64.062 62.300 0.009 0.000 1.048 107 V CB -1.026 30.803 31.823 0.012 0.000 0.666 107 V HN 0.567 nan 8.190 nan 0.000 0.456 108 A N -0.149 122.674 122.820 0.006 0.000 2.119 108 A HA 0.121 4.441 4.320 0.000 0.000 0.217 108 A C 2.219 179.804 177.584 0.003 0.000 1.153 108 A CA 1.390 53.430 52.037 0.004 0.000 0.692 108 A CB -0.413 18.589 19.000 0.003 0.000 0.799 108 A HN 0.550 nan 8.150 nan 0.000 0.458 109 A N -1.727 121.094 122.820 0.003 0.000 2.208 109 A HA 0.413 4.733 4.320 0.000 0.000 0.209 109 A C 1.690 179.275 177.584 0.002 0.000 1.161 109 A CA 1.186 53.224 52.037 0.002 0.000 0.782 109 A CB -0.674 18.328 19.000 0.002 0.000 0.816 109 A HN 1.773 nan 8.150 nan 0.000 0.477 110 G N -1.809 106.992 108.800 0.003 0.000 2.134 110 G HA2 -0.207 3.753 3.960 0.000 0.000 0.209 110 G HA3 -0.207 3.753 3.960 0.000 0.000 0.209 110 G C 0.101 175.003 174.900 0.004 0.000 0.993 110 G CA 0.190 45.291 45.100 0.003 0.000 0.669 110 G HN 0.351 nan 8.290 nan 0.000 0.519 111 M N 0.485 120.088 119.600 0.005 0.000 2.241 111 M HA 0.317 4.797 4.480 0.000 0.000 0.335 111 M C 0.747 177.051 176.300 0.007 0.000 1.122 111 M CA -0.547 54.757 55.300 0.005 0.000 1.164 111 M CB 0.499 33.102 32.600 0.005 0.000 1.459 111 M HN 0.199 nan 8.290 nan 0.000 0.461 112 N N 2.487 121.191 118.700 0.007 0.000 2.401 112 N HA 0.184 4.924 4.740 0.000 0.000 0.255 112 N C -2.261 173.255 175.510 0.010 0.000 1.110 112 N CA -1.816 51.239 53.050 0.009 0.000 0.949 112 N CB 0.865 39.357 38.487 0.008 0.000 1.110 112 N HN 0.193 nan 8.380 nan 0.000 0.490 113 P HA -0.171 nan 4.420 nan 0.000 0.216 113 P C 1.557 178.865 177.300 0.013 0.000 1.153 113 P CA 1.221 64.330 63.100 0.014 0.000 0.858 113 P CB 0.148 31.858 31.700 0.017 0.000 0.789 114 M N -0.766 118.842 119.600 0.014 0.000 2.213 114 M HA -0.143 4.338 4.480 0.000 0.000 0.263 114 M C 1.275 177.581 176.300 0.011 0.000 1.062 114 M CA 1.677 56.985 55.300 0.013 0.000 1.105 114 M CB -1.495 31.113 32.600 0.013 0.000 1.385 114 M HN -0.040 nan 8.290 nan 0.000 0.417 115 D N -0.188 120.218 120.400 0.009 0.000 2.162 115 D HA -0.010 4.631 4.640 0.000 0.000 0.203 115 D C 2.230 178.534 176.300 0.008 0.000 0.967 115 D CA 0.681 54.685 54.000 0.008 0.000 0.840 115 D CB -0.026 40.778 40.800 0.007 0.000 0.972 115 D HN 0.310 nan 8.370 nan 0.000 0.482 116 L N 0.801 122.029 121.223 0.009 0.000 2.042 116 L HA -0.195 4.145 4.340 0.000 0.000 0.210 116 L C 2.498 179.374 176.870 0.009 0.000 1.076 116 L CA 1.175 56.020 54.840 0.008 0.000 0.749 116 L CB -0.302 41.763 42.059 0.009 0.000 0.893 116 L HN 0.019 nan 8.230 nan 0.000 0.432 117 K N 0.307 120.713 120.400 0.010 0.000 1.991 117 K HA -0.205 4.115 4.320 0.000 0.000 0.212 117 K C 2.281 178.886 176.600 0.008 0.000 1.049 117 K CA 1.404 57.697 56.287 0.011 0.000 0.932 117 K CB -0.052 32.455 32.500 0.013 0.000 0.717 117 K HN 0.148 nan 8.250 nan 0.000 0.441 118 R N -0.222 120.283 120.500 0.008 0.000 2.103 118 R HA -0.145 4.195 4.340 0.000 0.000 0.242 118 R C 2.469 178.772 176.300 0.004 0.000 1.142 118 R CA 1.554 57.657 56.100 0.006 0.000 0.960 118 R CB -0.764 29.540 30.300 0.006 0.000 0.858 118 R HN 0.473 nan 8.270 nan 0.000 0.439 119 G N 1.515 110.318 108.800 0.005 0.000 2.453 119 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 119 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 119 G C 1.510 176.412 174.900 0.003 0.000 1.201 119 G CA 0.735 45.838 45.100 0.004 0.000 0.784 119 G HN 0.163 nan 8.290 nan 0.000 0.545 120 I N 1.245 121.817 120.570 0.005 0.000 2.113 120 I HA -0.239 3.931 4.170 0.000 0.000 0.242 120 I C 2.402 178.520 176.117 0.001 0.000 1.064 120 I CA 1.697 63.000 61.300 0.004 0.000 1.320 120 I CB -0.188 37.816 38.000 0.007 0.000 1.028 120 I HN 0.084 nan 8.210 nan 0.000 0.406 121 D N 0.391 120.792 120.400 0.001 0.000 2.117 121 D HA -0.202 4.438 4.640 0.000 0.000 0.197 121 D C 2.072 178.369 176.300 -0.004 0.000 0.987 121 D CA 1.203 55.202 54.000 -0.002 0.000 0.829 121 D CB -0.231 40.569 40.800 0.000 0.000 0.961 121 D HN 0.311 nan 8.370 nan 0.000 0.460 122 K N 0.925 121.324 120.400 -0.002 0.000 2.002 122 K HA -0.128 4.192 4.320 0.000 0.000 0.209 122 K C 2.076 178.674 176.600 -0.004 0.000 1.048 122 K CA 1.486 57.771 56.287 -0.002 0.000 0.930 122 K CB -0.166 32.334 32.500 -0.001 0.000 0.714 122 K HN 0.002 nan 8.250 nan 0.000 0.438 123 A N 0.590 123.409 122.820 -0.002 0.000 1.903 123 A HA -0.204 4.116 4.320 0.000 0.000 0.219 123 A C 2.300 179.881 177.584 -0.005 0.000 1.191 123 A CA 2.234 54.270 52.037 -0.002 0.000 0.638 123 A CB -0.979 18.021 19.000 -0.000 0.000 0.823 123 A HN 0.217 nan 8.150 nan 0.000 0.451 124 V N -0.476 119.433 119.914 -0.008 0.000 2.307 124 V HA -0.210 3.910 4.120 0.000 0.000 0.245 124 V C 2.729 178.812 176.094 -0.019 0.000 1.045 124 V CA 2.410 64.701 62.300 -0.015 0.000 1.024 124 V CB -1.280 30.531 31.823 -0.020 0.000 0.651 124 V HN 0.646 nan 8.190 nan 0.000 0.449 125 T N 0.554 115.098 114.554 -0.017 0.000 2.778 125 T HA -0.220 4.130 4.350 0.000 0.000 0.269 125 T C 1.966 176.658 174.700 -0.014 0.000 1.050 125 T CA 1.668 63.757 62.100 -0.018 0.000 1.137 125 T CB -0.397 68.463 68.868 -0.013 0.000 0.860 125 T HN 0.576 nan 8.240 nan 0.000 0.468 126 A N 1.345 124.159 122.820 -0.010 0.000 1.872 126 A HA 0.347 4.667 4.320 0.000 0.000 0.214 126 A C 2.701 180.281 177.584 -0.007 0.000 1.187 126 A CA 1.471 53.504 52.037 -0.007 0.000 0.614 126 A CB -1.136 17.861 19.000 -0.004 0.000 0.826 126 A HN 0.489 nan 8.150 nan 0.000 0.442 127 A N -0.357 122.458 122.820 -0.008 0.000 1.908 127 A HA -0.060 4.260 4.320 0.000 0.000 0.218 127 A C 2.214 179.792 177.584 -0.011 0.000 1.181 127 A CA 1.953 53.986 52.037 -0.007 0.000 0.627 127 A CB -0.973 18.022 19.000 -0.008 0.000 0.818 127 A HN 0.403 nan 8.150 nan 0.000 0.445 128 V N -0.048 119.855 119.914 -0.018 0.000 2.343 128 V HA -0.204 3.916 4.120 0.000 0.000 0.247 128 V C 2.608 178.693 176.094 -0.015 0.000 1.051 128 V CA 2.149 64.436 62.300 -0.022 0.000 1.036 128 V CB -0.732 31.070 31.823 -0.034 0.000 0.654 128 V HN 0.469 nan 8.190 nan 0.000 0.451 129 E N -0.080 120.113 120.200 -0.011 0.000 2.085 129 E HA -0.185 4.165 4.350 0.000 0.000 0.194 129 E C 2.320 178.918 176.600 -0.003 0.000 0.994 129 E CA 1.022 57.418 56.400 -0.007 0.000 0.801 129 E CB -0.348 29.348 29.700 -0.006 0.000 0.743 129 E HN 0.517 nan 8.360 nan 0.000 0.453 130 E N 0.464 120.662 120.200 -0.002 0.000 2.058 130 E HA -0.150 4.200 4.350 0.000 0.000 0.194 130 E C 2.415 179.016 176.600 0.003 0.000 0.997 130 E CA 0.598 56.999 56.400 0.001 0.000 0.801 130 E CB -0.424 29.277 29.700 0.002 0.000 0.746 130 E HN 0.274 nan 8.360 nan 0.000 0.450 131 L N 0.752 121.975 121.223 0.000 0.000 1.990 131 L HA -0.234 4.106 4.340 0.000 0.000 0.213 131 L C 2.479 179.350 176.870 0.002 0.000 1.072 131 L CA 1.540 56.381 54.840 0.002 0.000 0.755 131 L CB -0.426 41.632 42.059 -0.002 0.000 0.889 131 L HN 0.067 nan 8.230 nan 0.000 0.432 132 K N -0.265 120.135 120.400 -0.001 0.000 2.280 132 K HA -0.138 4.182 4.320 0.000 0.000 0.202 132 K C 2.085 178.687 176.600 0.003 0.000 1.047 132 K CA 1.144 57.431 56.287 0.000 0.000 0.942 132 K CB -0.171 32.328 32.500 -0.002 0.000 0.739 132 K HN 0.346 nan 8.250 nan 0.000 0.457 133 A N 0.674 123.496 122.820 0.003 0.000 1.930 133 A HA -0.048 4.272 4.320 0.000 0.000 0.215 133 A C 1.915 179.504 177.584 0.008 0.000 1.176 133 A CA 0.800 52.840 52.037 0.005 0.000 0.632 133 A CB -0.161 18.841 19.000 0.005 0.000 0.819 133 A HN 0.100 nan 8.150 nan 0.000 0.445 134 L N -0.087 121.141 121.223 0.009 0.000 2.291 134 L HA 0.091 4.431 4.340 0.000 0.000 0.214 134 L C 1.468 178.346 176.870 0.013 0.000 1.120 134 L CA 0.809 55.656 54.840 0.012 0.000 0.799 134 L CB -0.444 41.624 42.059 0.015 0.000 0.925 134 L HN 0.254 nan 8.230 nan 0.000 0.446 135 S N -0.426 115.280 115.700 0.010 0.000 2.525 135 S HA 0.271 4.741 4.470 0.000 0.000 0.285 135 S C -0.251 174.356 174.600 0.011 0.000 1.283 135 S CA -0.411 57.795 58.200 0.011 0.000 1.072 135 S CB 0.114 63.319 63.200 0.009 0.000 0.867 135 S HN 0.119 nan 8.310 nan 0.000 0.492 136 V N 4.133 124.054 119.914 0.012 0.000 2.628 136 V HA 0.732 4.852 4.120 0.000 0.000 0.306 136 V C -2.769 173.331 176.094 0.010 0.000 1.045 136 V CA -2.793 59.514 62.300 0.011 0.000 0.905 136 V CB 1.087 32.917 31.823 0.012 0.000 0.997 136 V HN 0.614 nan 8.190 nan 0.000 0.436 137 P HA 0.184 nan 4.420 nan 0.000 0.268 137 P C -0.554 176.751 177.300 0.009 0.000 1.205 137 P CA -0.037 63.068 63.100 0.009 0.000 0.771 137 P CB 0.440 32.144 31.700 0.007 0.000 0.858 138 C N 3.455 122.761 119.300 0.009 0.000 2.225 138 C HA 0.508 4.968 4.460 0.000 0.000 0.323 138 C C 1.353 176.348 174.990 0.007 0.000 1.164 138 C CA 0.528 59.552 59.018 0.009 0.000 1.565 138 C CB -1.347 26.399 27.740 0.011 0.000 2.124 138 C HN 0.702 nan 8.230 nan 0.000 0.461 139 S N 2.397 118.101 115.700 0.006 0.000 2.663 139 S HA 0.172 4.642 4.470 0.000 0.000 0.247 139 S C -0.029 174.573 174.600 0.004 0.000 1.074 139 S CA 0.248 58.451 58.200 0.005 0.000 0.955 139 S CB -0.447 62.756 63.200 0.004 0.000 0.901 139 S HN 0.849 nan 8.310 nan 0.000 0.505 140 D N 1.592 121.995 120.400 0.004 0.000 2.344 140 D HA 0.446 5.086 4.640 0.000 0.000 0.244 140 D C 0.936 177.238 176.300 0.003 0.000 1.134 140 D CA -0.251 53.751 54.000 0.003 0.000 0.930 140 D CB 0.808 41.610 40.800 0.003 0.000 1.175 140 D HN -0.028 nan 8.370 nan 0.000 0.437 141 S N -0.046 115.655 115.700 0.002 0.000 2.400 141 S HA -0.205 4.265 4.470 0.000 0.000 0.232 141 S C 1.576 176.177 174.600 0.002 0.000 1.025 141 S CA 1.198 59.399 58.200 0.001 0.000 0.993 141 S CB -0.364 62.836 63.200 0.000 0.000 0.808 141 S HN 0.641 nan 8.310 nan 0.000 0.478 142 K N 1.173 121.574 120.400 0.002 0.000 2.025 142 K HA -0.045 4.275 4.320 0.000 0.000 0.207 142 K C 2.195 178.797 176.600 0.003 0.000 1.049 142 K CA 1.251 57.539 56.287 0.002 0.000 0.933 142 K CB -0.399 32.102 32.500 0.002 0.000 0.714 142 K HN 0.276 nan 8.250 nan 0.000 0.438 143 A N 1.745 124.567 122.820 0.004 0.000 1.877 143 A HA -0.133 4.188 4.320 0.000 0.000 0.216 143 A C 2.144 179.732 177.584 0.006 0.000 1.186 143 A CA 1.580 53.620 52.037 0.005 0.000 0.620 143 A CB -0.654 18.350 19.000 0.006 0.000 0.822 143 A HN 0.377 nan 8.150 nan 0.000 0.443 144 I N -0.157 120.416 120.570 0.006 0.000 2.151 144 I HA -0.353 3.817 4.170 0.000 0.000 0.243 144 I C 2.988 179.108 176.117 0.006 0.000 1.080 144 I CA 1.291 62.594 61.300 0.006 0.000 1.339 144 I CB -0.474 37.529 38.000 0.004 0.000 1.039 144 I HN 0.388 nan 8.210 nan 0.000 0.409 145 A N -0.056 122.766 122.820 0.004 0.000 1.940 145 A HA -0.283 4.037 4.320 0.000 0.000 0.219 145 A C 2.228 179.814 177.584 0.003 0.000 1.176 145 A CA 1.758 53.797 52.037 0.003 0.000 0.631 145 A CB -0.603 18.398 19.000 0.001 0.000 0.814 145 A HN 0.488 nan 8.150 nan 0.000 0.446 146 Q N -0.868 118.934 119.800 0.003 0.000 2.079 146 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 146 Q C 2.253 178.256 176.000 0.005 0.000 0.974 146 Q CA 1.714 57.519 55.803 0.002 0.000 0.840 146 Q CB -0.346 28.394 28.738 0.002 0.000 0.898 146 Q HN 0.687 nan 8.270 nan 0.000 0.430 147 V N -0.815 119.104 119.914 0.009 0.000 2.358 147 V HA -0.083 4.037 4.120 0.000 0.000 0.246 147 V C 1.876 177.979 176.094 0.015 0.000 1.047 147 V CA 2.289 64.597 62.300 0.013 0.000 1.035 147 V CB -1.120 30.714 31.823 0.017 0.000 0.658 147 V HN 0.397 nan 8.190 nan 0.000 0.452 148 G N -0.134 108.674 108.800 0.014 0.000 2.529 148 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 148 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 148 G C 1.634 176.541 174.900 0.012 0.000 1.177 148 G CA 1.843 46.952 45.100 0.015 0.000 0.773 148 G HN 0.508 nan 8.290 nan 0.000 0.573 149 T N 0.835 115.394 114.554 0.007 0.000 2.684 149 T HA -0.117 4.233 4.350 0.000 0.000 0.267 149 T C 2.353 177.055 174.700 0.002 0.000 1.036 149 T CA 1.235 63.336 62.100 0.003 0.000 1.148 149 T CB -0.169 68.698 68.868 -0.001 0.000 0.863 149 T HN 0.147 nan 8.240 nan 0.000 0.436 150 I N 0.631 121.203 120.570 0.003 0.000 2.315 150 I HA -0.090 4.080 4.170 0.000 0.000 0.248 150 I C 2.603 178.724 176.117 0.007 0.000 1.117 150 I CA 0.867 62.168 61.300 0.001 0.000 1.404 150 I CB -0.281 37.720 38.000 0.001 0.000 1.071 150 I HN 0.135 nan 8.210 nan 0.000 0.419 151 S N 0.251 115.959 115.700 0.013 0.000 2.383 151 S HA -0.024 4.446 4.470 0.000 0.000 0.227 151 S C 1.783 176.394 174.600 0.017 0.000 1.026 151 S CA 0.951 59.163 58.200 0.019 0.000 0.981 151 S CB -0.308 62.910 63.200 0.030 0.000 0.818 151 S HN 0.435 nan 8.310 nan 0.000 0.472 152 A N 1.290 124.119 122.820 0.014 0.000 2.648 152 A HA 0.359 4.679 4.320 0.000 0.000 0.269 152 A C 0.610 178.197 177.584 0.006 0.000 1.392 152 A CA 0.027 52.072 52.037 0.012 0.000 1.019 152 A CB -1.461 17.546 19.000 0.012 0.000 1.009 152 A HN 0.776 nan 8.150 nan 0.000 0.565 153 N N 0.177 118.880 118.700 0.004 0.000 2.716 153 N HA -0.247 4.493 4.740 0.000 0.000 0.250 153 N C -0.089 175.418 175.510 -0.005 0.000 1.033 153 N CA 0.511 53.561 53.050 -0.000 0.000 0.727 153 N CB -0.720 37.767 38.487 -0.000 0.000 0.950 153 N HN 0.492 nan 8.380 nan 0.000 0.541 154 S N -0.912 114.785 115.700 -0.006 0.000 3.807 154 S HA -0.164 4.306 4.470 0.000 0.000 0.304 154 S C -0.705 173.890 174.600 -0.008 0.000 1.152 154 S CA 0.644 58.838 58.200 -0.011 0.000 0.852 154 S CB -0.804 62.386 63.200 -0.018 0.000 0.924 154 S HN 0.627 nan 8.310 nan 0.000 0.545 155 D N 1.387 121.785 120.400 -0.004 0.000 2.456 155 D HA 0.283 4.923 4.640 0.000 0.000 0.219 155 D C 1.135 177.434 176.300 -0.002 0.000 1.126 155 D CA -0.332 53.667 54.000 -0.002 0.000 0.890 155 D CB 0.541 41.341 40.800 0.001 0.000 1.025 155 D HN 0.430 nan 8.370 nan 0.000 0.511 156 E N 0.924 121.121 120.200 -0.004 0.000 2.209 156 E HA -0.131 4.219 4.350 0.000 0.000 0.196 156 E C 1.183 177.782 176.600 -0.002 0.000 0.993 156 E CA 1.109 57.507 56.400 -0.004 0.000 0.819 156 E CB 0.394 30.091 29.700 -0.006 0.000 0.745 156 E HN 0.473 nan 8.360 nan 0.000 0.477 157 T N 0.259 114.812 114.554 -0.001 0.000 2.896 157 T HA -0.070 4.281 4.350 0.000 0.000 0.263 157 T C 2.141 176.842 174.700 0.001 0.000 1.050 157 T CA 0.726 62.825 62.100 -0.001 0.000 1.140 157 T CB -0.078 68.790 68.868 -0.001 0.000 0.877 157 T HN -0.014 nan 8.240 nan 0.000 0.457 158 V N 1.792 121.707 119.914 0.003 0.000 2.307 158 V HA -0.050 4.070 4.120 0.000 0.000 0.245 158 V C 2.938 179.035 176.094 0.005 0.000 1.045 158 V CA 1.902 64.205 62.300 0.005 0.000 1.024 158 V CB -1.540 30.288 31.823 0.008 0.000 0.651 158 V HN 0.565 nan 8.190 nan 0.000 0.449 159 G N 0.577 109.380 108.800 0.004 0.000 2.491 159 G HA2 -0.408 3.552 3.960 0.000 0.000 0.218 159 G HA3 -0.408 3.552 3.960 0.000 0.000 0.218 159 G C 1.580 176.481 174.900 0.002 0.000 1.180 159 G CA 1.530 46.633 45.100 0.004 0.000 0.774 159 G HN 0.554 nan 8.290 nan 0.000 0.562 160 K N -0.271 120.130 120.400 0.001 0.000 2.063 160 K HA -0.006 4.314 4.320 0.000 0.000 0.208 160 K C 2.343 178.943 176.600 -0.000 0.000 1.048 160 K CA 1.164 57.451 56.287 -0.000 0.000 0.928 160 K CB -0.429 32.070 32.500 -0.001 0.000 0.713 160 K HN 0.241 nan 8.250 nan 0.000 0.442 161 L N 0.903 122.126 121.223 -0.000 0.000 2.056 161 L HA 0.021 4.361 4.340 0.000 0.000 0.207 161 L C 2.067 178.936 176.870 -0.001 0.000 1.078 161 L CA 1.420 56.259 54.840 -0.001 0.000 0.749 161 L CB -0.285 41.774 42.059 0.000 0.000 0.901 161 L HN 0.286 nan 8.230 nan 0.000 0.433 162 I N -1.013 119.556 120.570 -0.001 0.000 2.142 162 I HA -0.338 3.832 4.170 0.000 0.000 0.240 162 I C 2.575 178.690 176.117 -0.003 0.000 1.078 162 I CA 1.295 62.594 61.300 -0.003 0.000 1.343 162 I CB -0.572 37.428 38.000 0.000 0.000 1.046 162 I HN 0.284 nan 8.210 nan 0.000 0.405 163 A N 0.134 122.953 122.820 -0.001 0.000 1.892 163 A HA -0.287 4.033 4.320 0.000 0.000 0.218 163 A C 2.258 179.840 177.584 -0.002 0.000 1.188 163 A CA 2.005 54.041 52.037 -0.001 0.000 0.631 163 A CB -0.727 18.273 19.000 -0.000 0.000 0.822 163 A HN 0.465 nan 8.150 nan 0.000 0.447 164 E N -0.653 119.546 120.200 -0.002 0.000 2.058 164 E HA -0.163 4.188 4.350 0.000 0.000 0.194 164 E C 2.392 178.990 176.600 -0.004 0.000 0.997 164 E CA 1.023 57.421 56.400 -0.003 0.000 0.801 164 E CB -0.258 29.440 29.700 -0.003 0.000 0.746 164 E HN 0.626 nan 8.360 nan 0.000 0.450 165 A N 1.225 124.042 122.820 -0.005 0.000 1.855 165 A HA -0.187 4.133 4.320 0.000 0.000 0.215 165 A C 2.188 179.768 177.584 -0.007 0.000 1.191 165 A CA 1.402 53.435 52.037 -0.006 0.000 0.613 165 A CB -0.517 18.478 19.000 -0.008 0.000 0.829 165 A HN 0.156 nan 8.150 nan 0.000 0.442 166 M N -0.719 118.876 119.600 -0.008 0.000 2.144 166 M HA -0.227 4.253 4.480 0.000 0.000 0.260 166 M C 1.815 178.111 176.300 -0.006 0.000 1.067 166 M CA 2.169 57.464 55.300 -0.008 0.000 1.095 166 M CB -0.786 31.810 32.600 -0.007 0.000 1.365 166 M HN 0.518 nan 8.290 nan 0.000 0.406 167 D N 0.134 120.531 120.400 -0.004 0.000 2.178 167 D HA -0.115 4.526 4.640 0.000 0.000 0.202 167 D C 1.897 178.195 176.300 -0.004 0.000 0.974 167 D CA 1.290 55.288 54.000 -0.003 0.000 0.841 167 D CB 0.262 41.060 40.800 -0.003 0.000 0.953 167 D HN 0.157 nan 8.370 nan 0.000 0.478 168 K N -0.713 119.685 120.400 -0.004 0.000 2.121 168 K HA 0.047 4.367 4.320 0.000 0.000 0.203 168 K C 1.929 178.526 176.600 -0.004 0.000 1.041 168 K CA 0.846 57.131 56.287 -0.004 0.000 0.969 168 K CB 0.161 32.658 32.500 -0.004 0.000 0.799 168 K HN 0.093 nan 8.250 nan 0.000 0.456 169 V N -1.839 118.072 119.914 -0.005 0.000 3.141 169 V HA 0.228 4.348 4.120 0.000 0.000 0.265 169 V C 0.976 177.066 176.094 -0.006 0.000 1.126 169 V CA 0.692 62.989 62.300 -0.006 0.000 1.141 169 V CB -1.255 30.564 31.823 -0.007 0.000 0.743 169 V HN 0.421 nan 8.190 nan 0.000 0.492 170 G N 1.055 109.851 108.800 -0.006 0.000 2.527 170 G HA2 -0.254 3.706 3.960 0.000 0.000 0.227 170 G HA3 -0.254 3.706 3.960 0.000 0.000 0.227 170 G C 0.305 175.201 174.900 -0.006 0.000 1.291 170 G CA 0.301 45.397 45.100 -0.005 0.000 0.904 170 G HN 0.400 nan 8.290 nan 0.000 0.577 171 K N 0.398 120.795 120.400 -0.006 0.000 2.242 171 K HA 0.182 4.502 4.320 0.000 0.000 0.200 171 K C 1.588 178.183 176.600 -0.008 0.000 1.050 171 K CA 1.190 57.473 56.287 -0.006 0.000 0.981 171 K CB 0.335 32.832 32.500 -0.005 0.000 0.795 171 K HN 0.488 nan 8.250 nan 0.000 0.477 172 E N 0.941 121.136 120.200 -0.009 0.000 2.423 172 E HA 0.109 4.459 4.350 0.000 0.000 0.198 172 E C -0.186 176.407 176.600 -0.012 0.000 1.038 172 E CA -0.501 55.892 56.400 -0.011 0.000 1.011 172 E CB 1.006 30.699 29.700 -0.010 0.000 1.118 172 E HN 0.197 nan 8.360 nan 0.000 0.451 173 G N 0.382 109.175 108.800 -0.012 0.000 2.400 173 G HA2 0.434 4.394 3.960 0.000 0.000 0.333 173 G HA3 0.434 4.394 3.960 0.000 0.000 0.333 173 G C -0.181 174.710 174.900 -0.015 0.000 1.143 173 G CA -0.464 44.629 45.100 -0.011 0.000 0.914 173 G HN 0.007 nan 8.290 nan 0.000 0.480 174 V N 1.210 121.115 119.914 -0.014 0.000 2.567 174 V HA 0.512 4.632 4.120 0.000 0.000 0.289 174 V C -0.004 176.079 176.094 -0.018 0.000 1.049 174 V CA -0.520 61.769 62.300 -0.018 0.000 0.969 174 V CB 1.303 33.118 31.823 -0.013 0.000 0.995 174 V HN 0.560 nan 8.190 nan 0.000 0.471 175 I N 3.387 123.940 120.570 -0.028 0.000 2.447 175 I HA 0.535 4.705 4.170 0.000 0.000 0.287 175 I C 0.019 176.118 176.117 -0.030 0.000 1.023 175 I CA -0.115 61.169 61.300 -0.026 0.000 1.083 175 I CB 2.266 40.247 38.000 -0.031 0.000 1.245 175 I HN 0.803 nan 8.210 nan 0.000 0.434 176 T N 2.927 117.471 114.554 -0.016 0.000 2.908 176 T HA 0.719 5.069 4.350 0.000 0.000 0.290 176 T C -0.599 174.099 174.700 -0.003 0.000 1.034 176 T CA -0.916 61.179 62.100 -0.009 0.000 1.010 176 T CB 2.284 71.154 68.868 0.003 0.000 1.068 176 T HN 0.363 nan 8.240 nan 0.000 0.481 177 V N 1.185 121.102 119.914 0.004 0.000 2.540 177 V HA 0.846 4.966 4.120 0.000 0.000 0.302 177 V C -1.059 175.044 176.094 0.016 0.000 1.035 177 V CA -0.626 61.681 62.300 0.010 0.000 0.873 177 V CB 1.205 33.036 31.823 0.014 0.000 0.992 177 V HN 1.190 nan 8.190 nan 0.000 0.428 178 E N 3.097 123.305 120.200 0.013 0.000 2.429 178 E HA 0.503 4.853 4.350 0.000 0.000 0.276 178 E C -1.703 174.904 176.600 0.012 0.000 0.953 178 E CA -1.102 55.306 56.400 0.014 0.000 0.787 178 E CB 1.373 31.080 29.700 0.012 0.000 1.307 178 E HN 0.545 nan 8.360 nan 0.000 0.458 179 D N 0.979 121.386 120.400 0.012 0.000 2.493 179 D HA 0.219 4.859 4.640 0.000 0.000 0.240 179 D C 0.215 176.519 176.300 0.007 0.000 1.142 179 D CA 0.522 54.528 54.000 0.010 0.000 0.872 179 D CB 0.983 41.789 40.800 0.010 0.000 1.173 179 D HN 0.562 nan 8.370 nan 0.000 0.467 180 G N 0.241 109.044 108.800 0.006 0.000 2.528 180 G HA2 0.338 4.298 3.960 0.000 0.000 0.289 180 G HA3 0.338 4.298 3.960 0.000 0.000 0.289 180 G C 1.104 176.006 174.900 0.003 0.000 1.192 180 G CA -0.256 44.846 45.100 0.004 0.000 0.921 180 G HN 0.421 nan 8.290 nan 0.000 0.512 181 T N -1.250 113.304 114.554 0.001 0.000 2.809 181 T HA 0.195 4.545 4.350 0.000 0.000 0.260 181 T C 1.554 176.255 174.700 0.001 0.000 1.039 181 T CA 1.027 63.127 62.100 0.001 0.000 1.141 181 T CB -0.355 68.513 68.868 -0.000 0.000 0.869 181 T HN 0.707 nan 8.240 nan 0.000 0.437 182 G N 0.386 109.187 108.800 0.001 0.000 2.773 182 G HA2 0.563 4.523 3.960 0.000 0.000 0.186 182 G HA3 0.563 4.523 3.960 0.000 0.000 0.186 182 G C 0.491 175.392 174.900 0.001 0.000 1.411 182 G CA -0.579 44.522 45.100 0.001 0.000 1.054 182 G HN 0.290 nan 8.290 nan 0.000 0.579 183 L N -0.462 120.761 121.223 0.001 0.000 2.463 183 L HA 0.169 4.509 4.340 0.000 0.000 0.219 183 L C 0.537 177.408 176.870 0.001 0.000 1.088 183 L CA 0.536 55.376 54.840 0.001 0.000 0.849 183 L CB -0.156 41.904 42.059 0.001 0.000 1.012 183 L HN 0.422 nan 8.230 nan 0.000 0.468 184 Q N -0.164 119.636 119.800 0.001 0.000 2.214 184 Q HA 0.275 4.615 4.340 0.000 0.000 0.251 184 Q C -0.702 175.299 176.000 0.001 0.000 0.936 184 Q CA -0.572 55.232 55.803 0.000 0.000 0.894 184 Q CB 0.750 29.488 28.738 -0.000 0.000 1.252 184 Q HN -0.048 nan 8.270 nan 0.000 0.448 185 D N 1.271 121.671 120.400 0.001 0.000 2.372 185 D HA 0.113 4.753 4.640 0.000 0.000 0.243 185 D C -0.543 175.758 176.300 0.000 0.000 1.121 185 D CA 0.191 54.192 54.000 0.002 0.000 0.898 185 D CB 0.891 41.692 40.800 0.002 0.000 1.202 185 D HN 0.520 nan 8.370 nan 0.000 0.428 186 E N 0.958 121.158 120.200 0.000 0.000 2.308 186 E HA 0.369 4.719 4.350 0.000 0.000 0.275 186 E C -1.735 174.865 176.600 -0.001 0.000 0.890 186 E CA -0.814 55.586 56.400 -0.001 0.000 0.754 186 E CB 1.817 31.517 29.700 -0.001 0.000 1.207 186 E HN 0.159 nan 8.360 nan 0.000 0.426 187 L N 4.072 125.294 121.223 -0.002 0.000 2.305 187 L HA 0.500 4.840 4.340 0.000 0.000 0.284 187 L C -1.387 175.480 176.870 -0.003 0.000 1.013 187 L CA -0.240 54.598 54.840 -0.003 0.000 0.819 187 L CB 1.338 43.396 42.059 -0.003 0.000 1.227 187 L HN 0.414 nan 8.230 nan 0.000 0.417 188 D N 4.070 124.468 120.400 -0.004 0.000 2.168 188 D HA 0.520 5.160 4.640 0.000 0.000 0.246 188 D C -0.961 175.336 176.300 -0.005 0.000 1.050 188 D CA 0.014 54.011 54.000 -0.005 0.000 0.857 188 D CB 2.457 43.254 40.800 -0.005 0.000 1.169 188 D HN 0.291 nan 8.370 nan 0.000 0.453 189 V N 2.524 122.435 119.914 -0.005 0.000 2.447 189 V HA 0.200 4.320 4.120 0.000 0.000 0.292 189 V C -0.013 176.079 176.094 -0.004 0.000 1.021 189 V CA -0.864 61.434 62.300 -0.004 0.000 0.850 189 V CB 1.911 33.731 31.823 -0.004 0.000 1.005 189 V HN 0.274 nan 8.190 nan 0.000 0.426 190 V N 4.475 124.387 119.914 -0.003 0.000 2.488 190 V HA 0.338 4.458 4.120 0.000 0.000 0.277 190 V C 0.344 176.438 176.094 0.000 0.000 1.046 190 V CA -0.481 61.817 62.300 -0.003 0.000 0.986 190 V CB 1.193 33.015 31.823 -0.002 0.000 0.989 190 V HN 0.757 nan 8.190 nan 0.000 0.475 191 E N 3.300 123.500 120.200 -0.000 0.000 2.197 191 E HA 0.549 4.899 4.350 0.000 0.000 0.281 191 E C 0.736 177.340 176.600 0.007 0.000 0.995 191 E CA 0.779 57.181 56.400 0.002 0.000 0.808 191 E CB 1.658 31.357 29.700 -0.000 0.000 1.093 191 E HN 0.966 nan 8.360 nan 0.000 0.394 192 G N 3.169 111.974 108.800 0.009 0.000 2.539 192 G HA2 -0.302 3.658 3.960 0.000 0.000 0.256 192 G HA3 -0.302 3.658 3.960 0.000 0.000 0.256 192 G C -0.146 174.770 174.900 0.026 0.000 1.233 192 G CA 0.011 45.120 45.100 0.015 0.000 0.936 192 G HN 0.511 nan 8.290 nan 0.000 0.571 193 M N 1.316 120.941 119.600 0.042 0.000 2.268 193 M HA 0.623 5.103 4.480 0.000 0.000 0.344 193 M C -0.278 176.085 176.300 0.104 0.000 1.106 193 M CA -0.468 54.876 55.300 0.072 0.000 1.010 193 M CB 1.385 34.033 32.600 0.080 0.000 1.649 193 M HN 0.874 nan 8.290 nan 0.000 0.443 194 Q N 5.028 124.902 119.800 0.123 0.000 2.320 194 Q HA 0.503 4.843 4.340 0.000 0.000 0.272 194 Q C -2.219 173.883 176.000 0.171 0.000 1.023 194 Q CA -0.668 55.191 55.803 0.092 0.000 0.855 194 Q CB 2.018 30.751 28.738 -0.010 0.000 1.367 194 Q HN 0.687 nan 8.270 nan 0.000 0.406 195 F N -0.245 119.696 119.950 -0.016 0.000 2.598 195 F HA 0.547 5.074 4.527 0.000 0.000 0.327 195 F C -0.277 175.512 175.800 -0.018 0.000 1.057 195 F CA -1.327 56.661 58.000 -0.020 0.000 0.957 195 F CB 0.913 39.898 39.000 -0.027 0.000 1.278 195 F HN 0.352 nan 8.300 nan 0.000 0.484 196 D N 1.886 122.345 120.400 0.099 0.000 2.600 196 D HA 0.155 4.795 4.640 0.000 0.000 0.226 196 D C -0.510 175.778 176.300 -0.019 0.000 1.119 196 D CA 0.426 54.429 54.000 0.005 0.000 1.051 196 D CB -0.021 40.813 40.800 0.057 0.000 1.106 196 D HN 0.353 nan 8.370 nan 0.000 0.491 197 R N 0.035 120.423 120.500 -0.187 0.000 2.510 197 R HA 0.429 4.769 4.340 0.000 0.000 0.294 197 R C -0.201 175.963 176.300 -0.225 0.000 1.056 197 R CA -0.508 55.500 56.100 -0.152 0.000 0.918 197 R CB 1.622 31.880 30.300 -0.069 0.000 1.187 197 R HN 0.201 nan 8.270 nan 0.000 0.437 198 G N 2.213 110.901 108.800 -0.187 0.000 2.451 198 G HA2 0.311 4.271 3.960 0.000 0.000 0.303 198 G HA3 0.311 4.271 3.960 0.000 0.000 0.303 198 G C -0.770 174.014 174.900 -0.193 0.000 1.166 198 G CA -0.514 44.394 45.100 -0.320 0.000 0.884 198 G HN 0.539 nan 8.290 nan 0.000 0.514 199 Y N -0.246 120.056 120.300 0.004 0.000 2.702 199 Y HA 0.202 4.752 4.550 0.000 0.000 0.336 199 Y C 1.156 177.070 175.900 0.023 0.000 1.235 199 Y CA -0.958 57.166 58.100 0.040 0.000 1.492 199 Y CB 0.303 38.814 38.460 0.084 0.000 1.308 199 Y HN 0.232 nan 8.280 nan 0.000 0.589 200 L N 1.548 122.911 121.223 0.233 0.000 2.270 200 L HA 0.018 4.358 4.340 0.000 0.000 0.210 200 L C 1.116 178.060 176.870 0.124 0.000 1.104 200 L CA 1.002 55.927 54.840 0.141 0.000 0.804 200 L CB 0.033 42.143 42.059 0.084 0.000 0.937 200 L HN 0.752 nan 8.230 nan 0.000 0.450 201 S N 0.315 116.093 115.700 0.130 0.000 2.532 201 S HA 0.291 4.761 4.470 0.000 0.000 0.318 201 S C -1.568 172.975 174.600 -0.095 0.000 1.083 201 S CA -1.613 56.608 58.200 0.035 0.000 1.131 201 S CB 0.834 64.058 63.200 0.040 0.000 0.973 201 S HN -0.054 nan 8.310 nan 0.000 0.468 202 P HA -0.058 nan 4.420 nan 0.000 0.223 202 P C 0.188 177.247 177.300 -0.401 0.000 1.151 202 P CA 0.712 63.488 63.100 -0.541 0.000 0.787 202 P CB -0.131 31.369 31.700 -0.332 0.000 0.788 203 Y N -1.245 119.002 120.300 -0.087 0.000 2.550 203 Y HA 0.184 4.734 4.550 0.000 0.000 0.351 203 Y C 1.493 177.418 175.900 0.042 0.000 1.160 203 Y CA -0.252 57.828 58.100 -0.034 0.000 1.337 203 Y CB -1.446 37.016 38.460 0.002 0.000 1.196 203 Y HN -0.007 nan 8.280 nan 0.000 0.498 204 F N -1.182 118.702 119.950 -0.110 0.000 2.856 204 F HA 0.370 4.897 4.527 0.000 0.000 0.338 204 F C 0.320 176.039 175.800 -0.135 0.000 1.100 204 F CA -0.401 57.541 58.000 -0.097 0.000 1.150 204 F CB 0.470 39.422 39.000 -0.080 0.000 1.101 204 F HN -0.207 nan 8.300 nan 0.000 0.548 205 I N 4.034 124.372 120.570 -0.387 0.000 2.845 205 I HA -0.153 4.017 4.170 0.000 0.000 0.290 205 I C 0.854 176.772 176.117 -0.331 0.000 1.202 205 I CA 0.462 61.535 61.300 -0.379 0.000 1.406 205 I CB 0.208 38.056 38.000 -0.254 0.000 1.383 205 I HN 0.361 nan 8.210 nan 0.000 0.549 206 N N 6.896 125.365 118.700 -0.385 0.000 2.295 206 N HA 0.044 4.784 4.740 0.000 0.000 0.221 206 N C -0.316 175.104 175.510 -0.151 0.000 1.129 206 N CA -0.135 52.753 53.050 -0.270 0.000 0.836 206 N CB 0.569 38.864 38.487 -0.321 0.000 1.040 206 N HN 0.465 nan 8.380 nan 0.000 0.494 207 K N 1.004 121.332 120.400 -0.120 0.000 2.790 207 K HA 0.252 4.572 4.320 0.000 0.000 0.253 207 K C -2.385 174.185 176.600 -0.049 0.000 1.082 207 K CA -1.011 55.234 56.287 -0.069 0.000 1.067 207 K CB 2.444 34.911 32.500 -0.054 0.000 1.284 207 K HN -0.141 nan 8.250 nan 0.000 0.529 208 P HA -0.085 nan 4.420 nan 0.000 0.228 208 P C 0.672 177.966 177.300 -0.011 0.000 1.151 208 P CA 0.923 64.008 63.100 -0.024 0.000 0.770 208 P CB 0.587 32.275 31.700 -0.019 0.000 0.786 209 E N -0.649 119.543 120.200 -0.013 0.000 2.047 209 E HA -0.120 4.230 4.350 0.000 0.000 0.191 209 E C 1.862 178.460 176.600 -0.003 0.000 0.987 209 E CA 1.996 58.391 56.400 -0.008 0.000 0.799 209 E CB -1.156 28.538 29.700 -0.010 0.000 0.752 209 E HN 0.335 nan 8.360 nan 0.000 0.449 210 T N -3.357 111.196 114.554 -0.003 0.000 3.065 210 T HA 0.251 4.601 4.350 0.000 0.000 0.252 210 T C 1.463 176.174 174.700 0.019 0.000 1.099 210 T CA 0.260 62.362 62.100 0.004 0.000 1.063 210 T CB 0.270 69.138 68.868 -0.001 0.000 0.948 210 T HN 0.274 nan 8.240 nan 0.000 0.506 211 G N 1.176 109.989 108.800 0.023 0.000 2.225 211 G HA2 0.145 4.105 3.960 0.000 0.000 0.264 211 G HA3 0.145 4.105 3.960 0.000 0.000 0.264 211 G C 0.048 175.017 174.900 0.115 0.000 1.060 211 G CA -0.082 45.050 45.100 0.054 0.000 0.833 211 G HN 1.237 nan 8.290 nan 0.000 0.498 212 A N -1.309 121.552 122.820 0.070 0.000 2.539 212 A HA 0.875 5.195 4.320 0.000 0.000 0.296 212 A C -0.228 177.366 177.584 0.016 0.000 1.073 212 A CA -0.239 51.862 52.037 0.106 0.000 0.700 212 A CB 1.900 20.934 19.000 0.056 0.000 1.296 212 A HN 1.293 nan 8.150 nan 0.000 0.405 213 V N 1.171 121.109 119.914 0.041 0.000 2.498 213 V HA 0.367 4.487 4.120 0.000 0.000 0.279 213 V C 0.046 176.118 176.094 -0.037 0.000 1.048 213 V CA 0.015 62.270 62.300 -0.075 0.000 0.967 213 V CB 0.998 32.810 31.823 -0.018 0.000 0.988 213 V HN 0.883 nan 8.190 nan 0.000 0.473 214 E N 4.784 124.939 120.200 -0.073 0.000 3.108 214 E HA 0.348 4.698 4.350 0.000 0.000 0.228 214 E C -1.071 175.516 176.600 -0.022 0.000 1.176 214 E CA -0.323 56.057 56.400 -0.034 0.000 0.881 214 E CB 1.155 30.834 29.700 -0.035 0.000 1.354 214 E HN 0.583 nan 8.360 nan 0.000 0.400 215 L N 2.182 123.414 121.223 0.014 0.000 2.369 215 L HA 0.183 4.523 4.340 0.000 0.000 0.279 215 L C 0.551 177.436 176.870 0.025 0.000 1.108 215 L CA -0.195 54.670 54.840 0.042 0.000 0.852 215 L CB 0.137 42.259 42.059 0.105 0.000 1.169 215 L HN 0.333 nan 8.230 nan 0.000 0.452 216 E N 2.942 123.151 120.200 0.015 0.000 2.316 216 E HA 0.012 4.362 4.350 0.000 0.000 0.275 216 E C 0.462 177.056 176.600 -0.010 0.000 1.029 216 E CA 0.051 56.451 56.400 0.000 0.000 0.871 216 E CB 0.888 30.586 29.700 -0.003 0.000 1.022 216 E HN 0.492 nan 8.360 nan 0.000 0.418 217 S N 4.525 120.208 115.700 -0.028 0.000 3.280 217 S HA -0.125 4.345 4.470 0.000 0.000 0.349 217 S C -2.436 172.101 174.600 -0.105 0.000 0.936 217 S CA 0.340 58.500 58.200 -0.067 0.000 1.301 217 S CB -0.883 62.272 63.200 -0.074 0.000 0.907 217 S HN 0.466 nan 8.310 nan 0.000 0.516 218 P HA 0.566 nan 4.420 nan 0.000 0.285 218 P C -0.076 177.159 177.300 -0.108 0.000 1.285 218 P CA -0.887 62.188 63.100 -0.042 0.000 0.854 218 P CB 0.472 32.207 31.700 0.059 0.000 1.180 219 F N -0.079 119.893 119.950 0.037 0.000 2.380 219 F HA 0.396 4.923 4.527 0.000 0.000 0.325 219 F C 0.812 176.634 175.800 0.036 0.000 1.136 219 F CA 0.188 58.207 58.000 0.031 0.000 1.171 219 F CB 0.379 39.393 39.000 0.024 0.000 1.230 219 F HN 0.018 nan 8.300 nan 0.000 0.554 220 I N 3.462 124.186 120.570 0.257 0.000 2.447 220 I HA 0.254 4.424 4.170 0.000 0.000 0.287 220 I C -1.372 174.817 176.117 0.119 0.000 1.023 220 I CA -0.782 60.610 61.300 0.154 0.000 1.083 220 I CB 1.840 39.907 38.000 0.112 0.000 1.245 220 I HN 0.243 nan 8.210 nan 0.000 0.434 221 L N 8.026 129.300 121.223 0.086 0.000 2.265 221 L HA 0.515 4.855 4.340 0.000 0.000 0.289 221 L C -0.977 175.913 176.870 0.034 0.000 1.033 221 L CA -0.081 54.787 54.840 0.046 0.000 0.814 221 L CB 0.735 42.809 42.059 0.025 0.000 1.203 221 L HN 0.456 nan 8.230 nan 0.000 0.423 222 L N 6.135 127.369 121.223 0.020 0.000 2.262 222 L HA 0.673 5.013 4.340 0.000 0.000 0.288 222 L C 0.069 176.936 176.870 -0.004 0.000 1.035 222 L CA -0.525 54.316 54.840 0.002 0.000 0.820 222 L CB 1.192 43.244 42.059 -0.011 0.000 1.204 222 L HN 0.772 nan 8.230 nan 0.000 0.424 223 A N 1.720 124.538 122.820 -0.004 0.000 2.287 223 A HA 0.281 4.601 4.320 0.000 0.000 0.317 223 A C 0.386 177.964 177.584 -0.010 0.000 1.220 223 A CA -0.550 51.483 52.037 -0.006 0.000 0.835 223 A CB 1.073 20.073 19.000 -0.001 0.000 1.180 223 A HN 0.777 nan 8.150 nan 0.000 0.500 224 D N 1.968 122.360 120.400 -0.013 0.000 2.097 224 D HA -0.082 4.558 4.640 0.000 0.000 0.197 224 D C 0.865 177.161 176.300 -0.007 0.000 0.984 224 D CA 1.606 55.598 54.000 -0.015 0.000 0.826 224 D CB 0.030 40.821 40.800 -0.015 0.000 0.973 224 D HN 0.669 nan 8.370 nan 0.000 0.460 225 K N 0.657 121.055 120.400 -0.004 0.000 2.168 225 K HA 0.149 4.469 4.320 0.000 0.000 0.258 225 K C -0.021 176.582 176.600 0.004 0.000 1.010 225 K CA -0.596 55.692 56.287 0.001 0.000 0.929 225 K CB 0.364 32.864 32.500 0.000 0.000 0.998 225 K HN -0.071 nan 8.250 nan 0.000 0.479 226 K N 1.471 121.876 120.400 0.008 0.000 2.185 226 K HA 0.289 4.609 4.320 0.000 0.000 0.271 226 K C -0.527 176.078 176.600 0.008 0.000 1.013 226 K CA -0.474 55.820 56.287 0.012 0.000 0.943 226 K CB 0.550 33.060 32.500 0.016 0.000 0.998 226 K HN 0.519 nan 8.250 nan 0.000 0.468 227 I N 1.337 121.912 120.570 0.009 0.000 2.437 227 I HA 0.048 4.218 4.170 0.000 0.000 0.298 227 I C 0.727 176.847 176.117 0.006 0.000 0.984 227 I CA -0.147 61.156 61.300 0.005 0.000 1.214 227 I CB 1.916 39.917 38.000 0.002 0.000 1.365 227 I HN 0.872 nan 8.210 nan 0.000 0.469 228 S N 2.800 118.501 115.700 0.003 0.000 2.612 228 S HA 0.246 4.716 4.470 0.000 0.000 0.278 228 S C -0.296 174.304 174.600 0.001 0.000 1.082 228 S CA -0.215 57.988 58.200 0.004 0.000 1.185 228 S CB 0.215 63.418 63.200 0.005 0.000 1.077 228 S HN 0.745 nan 8.310 nan 0.000 0.585 229 N N 1.221 119.920 118.700 -0.002 0.000 2.321 229 N HA 0.411 5.151 4.740 0.000 0.000 0.299 229 N C 0.146 175.652 175.510 -0.007 0.000 1.048 229 N CA -0.564 52.484 53.050 -0.004 0.000 0.836 229 N CB 1.317 39.802 38.487 -0.003 0.000 1.269 229 N HN 0.018 nan 8.380 nan 0.000 0.486 230 I N 1.356 121.921 120.570 -0.008 0.000 2.454 230 I HA -0.106 4.064 4.170 0.000 0.000 0.254 230 I C 2.221 178.330 176.117 -0.013 0.000 1.156 230 I CA 1.230 62.522 61.300 -0.012 0.000 1.433 230 I CB -0.116 37.876 38.000 -0.012 0.000 1.082 230 I HN 0.598 nan 8.210 nan 0.000 0.432 231 R N 0.757 121.250 120.500 -0.011 0.000 2.136 231 R HA -0.287 4.053 4.340 0.000 0.000 0.242 231 R C 2.076 178.368 176.300 -0.013 0.000 1.131 231 R CA 2.549 58.642 56.100 -0.011 0.000 0.937 231 R CB -0.396 29.898 30.300 -0.008 0.000 0.863 231 R HN 0.438 nan 8.270 nan 0.000 0.435 232 E N -0.517 119.675 120.200 -0.013 0.000 2.265 232 E HA -0.187 4.163 4.350 0.000 0.000 0.196 232 E C 1.912 178.501 176.600 -0.019 0.000 0.996 232 E CA 1.177 57.568 56.400 -0.015 0.000 0.832 232 E CB 0.033 29.726 29.700 -0.012 0.000 0.756 232 E HN 0.347 nan 8.360 nan 0.000 0.491 233 M N -0.222 119.366 119.600 -0.020 0.000 2.193 233 M HA -0.016 4.464 4.480 0.000 0.000 0.265 233 M C 2.217 178.499 176.300 -0.029 0.000 1.071 233 M CA 1.024 56.309 55.300 -0.026 0.000 1.140 233 M CB -0.784 31.801 32.600 -0.026 0.000 1.369 233 M HN 0.174 nan 8.290 nan 0.000 0.423 234 L N 0.091 121.299 121.223 -0.025 0.000 2.030 234 L HA -0.278 4.062 4.340 0.000 0.000 0.222 234 L C -0.381 176.471 176.870 -0.029 0.000 1.082 234 L CA 2.085 56.911 54.840 -0.025 0.000 0.785 234 L CB -2.317 39.730 42.059 -0.019 0.000 0.895 234 L HN 0.182 nan 8.230 nan 0.000 0.439 235 P HA -0.143 nan 4.420 nan 0.000 0.215 235 P C 1.775 179.046 177.300 -0.049 0.000 1.153 235 P CA 1.363 64.442 63.100 -0.035 0.000 0.853 235 P CB 0.040 31.721 31.700 -0.032 0.000 0.788 236 V N -0.716 119.165 119.914 -0.055 0.000 2.300 236 V HA -0.133 3.987 4.120 0.000 0.000 0.241 236 V C 2.476 178.520 176.094 -0.084 0.000 1.034 236 V CA 1.048 63.301 62.300 -0.079 0.000 1.021 236 V CB -1.476 30.302 31.823 -0.074 0.000 0.662 236 V HN 0.006 nan 8.190 nan 0.000 0.458 237 L N 0.232 121.419 121.223 -0.060 0.000 2.103 237 L HA -0.299 4.041 4.340 0.000 0.000 0.215 237 L C 2.675 179.518 176.870 -0.045 0.000 1.080 237 L CA 2.200 57.011 54.840 -0.048 0.000 0.764 237 L CB -0.180 41.858 42.059 -0.035 0.000 0.890 237 L HN 0.462 nan 8.230 nan 0.000 0.435 238 E N -0.152 120.022 120.200 -0.044 0.000 2.028 238 E HA -0.201 4.149 4.350 0.000 0.000 0.191 238 E C 2.045 178.617 176.600 -0.047 0.000 0.988 238 E CA 1.602 57.980 56.400 -0.036 0.000 0.799 238 E CB -0.280 29.401 29.700 -0.031 0.000 0.755 238 E HN 0.467 nan 8.360 nan 0.000 0.447 239 A N 0.173 122.949 122.820 -0.073 0.000 1.940 239 A HA -0.171 4.149 4.320 0.000 0.000 0.219 239 A C 2.455 179.971 177.584 -0.113 0.000 1.176 239 A CA 1.889 53.869 52.037 -0.095 0.000 0.631 239 A CB -0.758 18.162 19.000 -0.133 0.000 0.814 239 A HN 0.212 nan 8.150 nan 0.000 0.446 240 V N -0.426 119.408 119.914 -0.132 0.000 2.379 240 V HA -0.163 3.957 4.120 0.000 0.000 0.245 240 V C 2.984 179.086 176.094 0.013 0.000 1.044 240 V CA 1.645 63.892 62.300 -0.089 0.000 1.036 240 V CB -1.373 30.404 31.823 -0.076 0.000 0.664 240 V HN 0.592 nan 8.190 nan 0.000 0.453 241 A N -0.018 122.803 122.820 0.001 0.000 1.940 241 A HA -0.216 4.104 4.320 0.000 0.000 0.219 241 A C 2.160 179.758 177.584 0.024 0.000 1.176 241 A CA 1.806 53.854 52.037 0.018 0.000 0.631 241 A CB -0.389 18.615 19.000 0.005 0.000 0.814 241 A HN 0.546 nan 8.150 nan 0.000 0.446 242 K N -0.802 119.606 120.400 0.012 0.000 2.437 242 K HA 0.347 4.667 4.320 0.000 0.000 0.198 242 K C 1.194 177.814 176.600 0.033 0.000 1.024 242 K CA 0.394 56.691 56.287 0.017 0.000 1.148 242 K CB 0.159 32.661 32.500 0.004 0.000 0.860 242 K HN 0.432 nan 8.250 nan 0.000 0.515 243 A N -0.274 122.579 122.820 0.055 0.000 2.259 243 A HA 0.350 4.671 4.320 0.000 0.000 0.213 243 A C 1.488 179.144 177.584 0.121 0.000 1.209 243 A CA 0.697 52.796 52.037 0.104 0.000 0.910 243 A CB 0.188 19.285 19.000 0.162 0.000 0.946 243 A HN 0.328 nan 8.150 nan 0.000 0.497 244 G N 0.019 108.880 108.800 0.101 0.000 2.454 244 G HA2 -0.295 3.665 3.960 0.000 0.000 0.225 244 G HA3 -0.295 3.665 3.960 0.000 0.000 0.225 244 G C 0.447 175.410 174.900 0.104 0.000 1.138 244 G CA 0.436 45.588 45.100 0.086 0.000 0.667 244 G HN 0.564 nan 8.290 nan 0.000 0.512 245 K N 2.302 122.790 120.400 0.146 0.000 2.436 245 K HA 0.394 4.714 4.320 0.000 0.000 0.275 245 K C -1.986 174.724 176.600 0.183 0.000 0.999 245 K CA -0.836 55.531 56.287 0.133 0.000 0.980 245 K CB 0.584 33.132 32.500 0.080 0.000 0.919 245 K HN 0.229 nan 8.250 nan 0.000 0.484 246 P HA 0.106 nan 4.420 nan 0.000 0.275 246 P C -1.291 176.128 177.300 0.199 0.000 1.270 246 P CA -0.493 62.701 63.100 0.157 0.000 0.791 246 P CB 0.473 32.255 31.700 0.137 0.000 1.089 247 L N 0.221 121.549 121.223 0.175 0.000 2.505 247 L HA 0.529 4.869 4.340 0.000 0.000 0.266 247 L C -1.615 175.333 176.870 0.129 0.000 0.954 247 L CA -0.836 54.106 54.840 0.171 0.000 0.852 247 L CB 1.579 43.717 42.059 0.131 0.000 1.282 247 L HN 0.105 nan 8.230 nan 0.000 0.403 248 L N 5.722 127.028 121.223 0.137 0.000 2.334 248 L HA 0.680 5.020 4.340 0.000 0.000 0.277 248 L C -1.088 175.839 176.870 0.095 0.000 1.075 248 L CA 0.216 55.130 54.840 0.124 0.000 0.804 248 L CB 1.259 43.404 42.059 0.142 0.000 1.174 248 L HN 0.623 nan 8.230 nan 0.000 0.438 249 I N 6.105 126.721 120.570 0.075 0.000 2.411 249 I HA 0.357 4.527 4.170 0.000 0.000 0.284 249 I C -0.749 175.415 176.117 0.078 0.000 1.012 249 I CA -0.041 61.293 61.300 0.057 0.000 1.119 249 I CB 1.370 39.382 38.000 0.020 0.000 1.261 249 I HN 0.472 nan 8.210 nan 0.000 0.448 250 I N 6.519 127.136 120.570 0.078 0.000 2.347 250 I HA 0.567 4.737 4.170 0.000 0.000 0.283 250 I C 0.452 176.591 176.117 0.036 0.000 1.058 250 I CA -0.020 61.330 61.300 0.082 0.000 1.202 250 I CB 0.797 38.848 38.000 0.085 0.000 1.386 250 I HN 0.603 nan 8.210 nan 0.000 0.475 251 A N 4.203 127.046 122.820 0.039 0.000 2.284 251 A HA 0.438 4.758 4.320 0.000 0.000 0.317 251 A C 1.123 178.720 177.584 0.022 0.000 1.120 251 A CA -0.473 51.577 52.037 0.021 0.000 0.900 251 A CB 0.866 19.878 19.000 0.019 0.000 1.319 251 A HN 0.700 nan 8.150 nan 0.000 0.494 252 E N -0.809 119.400 120.200 0.015 0.000 2.110 252 E HA -0.135 4.215 4.350 0.000 0.000 0.193 252 E C -0.348 176.273 176.600 0.034 0.000 0.988 252 E CA 1.412 57.825 56.400 0.021 0.000 0.804 252 E CB 0.181 29.891 29.700 0.016 0.000 0.745 252 E HN 0.597 nan 8.360 nan 0.000 0.458 253 D N -1.758 118.661 120.400 0.032 0.000 2.728 253 D HA 0.168 4.808 4.640 0.000 0.000 0.249 253 D C -1.840 174.477 176.300 0.028 0.000 1.225 253 D CA -0.451 53.570 54.000 0.035 0.000 0.748 253 D CB 2.088 42.908 40.800 0.033 0.000 1.326 253 D HN -0.127 nan 8.370 nan 0.000 0.426 254 V N 2.597 122.529 119.914 0.029 0.000 2.525 254 V HA 0.479 4.599 4.120 0.000 0.000 0.299 254 V C 0.141 176.247 176.094 0.021 0.000 1.034 254 V CA -0.502 61.811 62.300 0.020 0.000 0.863 254 V CB 1.648 33.480 31.823 0.016 0.000 0.999 254 V HN 0.629 nan 8.190 nan 0.000 0.423 255 E N 3.420 123.629 120.200 0.016 0.000 2.359 255 E HA 0.825 5.175 4.350 0.000 0.000 0.223 255 E C 0.527 177.135 176.600 0.014 0.000 0.877 255 E CA -0.378 56.033 56.400 0.017 0.000 0.887 255 E CB 1.165 30.876 29.700 0.019 0.000 1.890 255 E HN 1.119 nan 8.360 nan 0.000 0.419 256 G N 0.945 109.754 108.800 0.015 0.000 2.578 256 G HA2 -0.399 3.561 3.960 0.000 0.000 0.275 256 G HA3 -0.399 3.561 3.960 0.000 0.000 0.275 256 G C 0.552 175.459 174.900 0.013 0.000 1.271 256 G CA 0.939 46.047 45.100 0.013 0.000 0.941 256 G HN 0.814 nan 8.290 nan 0.000 0.564 257 E N 0.226 120.431 120.200 0.009 0.000 2.427 257 E HA 0.431 4.781 4.350 0.000 0.000 0.196 257 E C 2.523 179.124 176.600 0.002 0.000 1.028 257 E CA 1.900 58.305 56.400 0.007 0.000 0.864 257 E CB -0.490 29.213 29.700 0.005 0.000 0.813 257 E HN 1.186 nan 8.360 nan 0.000 0.514 258 A N 1.599 124.419 122.820 -0.000 0.000 1.841 258 A HA -0.147 4.174 4.320 0.000 0.000 0.216 258 A C 2.171 179.748 177.584 -0.011 0.000 1.199 258 A CA 1.590 53.623 52.037 -0.007 0.000 0.621 258 A CB -0.995 18.002 19.000 -0.006 0.000 0.835 258 A HN 0.322 nan 8.150 nan 0.000 0.445 259 L N -0.189 121.031 121.223 -0.005 0.000 2.013 259 L HA -0.166 4.174 4.340 0.000 0.000 0.212 259 L C 2.737 179.607 176.870 0.000 0.000 1.073 259 L CA 2.471 57.307 54.840 -0.006 0.000 0.753 259 L CB -0.864 41.201 42.059 0.010 0.000 0.890 259 L HN 0.406 nan 8.230 nan 0.000 0.432 260 A N -1.177 121.651 122.820 0.014 0.000 1.865 260 A HA -0.277 4.043 4.320 0.000 0.000 0.217 260 A C 2.367 179.959 177.584 0.013 0.000 1.191 260 A CA 2.892 54.945 52.037 0.026 0.000 0.623 260 A CB -1.483 17.533 19.000 0.026 0.000 0.826 260 A HN 0.642 nan 8.150 nan 0.000 0.444 261 T N -1.547 113.007 114.554 -0.000 0.000 2.821 261 T HA -0.031 4.319 4.350 0.000 0.000 0.267 261 T C 1.822 176.511 174.700 -0.019 0.000 1.046 261 T CA 1.299 63.395 62.100 -0.007 0.000 1.139 261 T CB -0.595 68.267 68.868 -0.009 0.000 0.871 261 T HN 0.275 nan 8.240 nan 0.000 0.454 262 L N 0.883 122.084 121.223 -0.037 0.000 2.079 262 L HA -0.109 4.231 4.340 0.000 0.000 0.210 262 L C 2.899 179.718 176.870 -0.084 0.000 1.081 262 L CA 0.957 55.751 54.840 -0.076 0.000 0.752 262 L CB -0.745 41.247 42.059 -0.112 0.000 0.896 262 L HN 0.197 nan 8.230 nan 0.000 0.433 263 V N -0.568 119.324 119.914 -0.038 0.000 2.233 263 V HA -0.271 3.849 4.120 0.000 0.000 0.247 263 V C 2.354 178.467 176.094 0.031 0.000 1.050 263 V CA 1.932 64.243 62.300 0.018 0.000 1.010 263 V CB -0.599 31.273 31.823 0.080 0.000 0.637 263 V HN 0.278 nan 8.190 nan 0.000 0.444 264 V N 0.489 120.413 119.914 0.016 0.000 2.867 264 V HA -0.181 3.939 4.120 0.000 0.000 0.260 264 V C 2.106 178.207 176.094 0.012 0.000 1.099 264 V CA 1.694 64.001 62.300 0.011 0.000 1.122 264 V CB -1.111 30.713 31.823 0.001 0.000 0.708 264 V HN 0.562 nan 8.190 nan 0.000 0.490 265 N N 0.432 119.134 118.700 0.003 0.000 2.354 265 N HA -0.074 4.666 4.740 0.000 0.000 0.179 265 N C 1.824 177.350 175.510 0.026 0.000 1.021 265 N CA 1.735 54.788 53.050 0.003 0.000 0.887 265 N CB 0.092 38.569 38.487 -0.016 0.000 0.974 265 N HN 0.501 nan 8.380 nan 0.000 0.437 266 T N 0.875 115.458 114.554 0.048 0.000 3.039 266 T HA 0.142 4.492 4.350 0.000 0.000 0.250 266 T C 1.821 176.597 174.700 0.126 0.000 1.052 266 T CA -0.093 62.084 62.100 0.129 0.000 1.125 266 T CB 0.308 69.339 68.868 0.272 0.000 0.908 266 T HN 0.097 nan 8.240 nan 0.000 0.473 267 M N 0.953 120.613 119.600 0.100 0.000 2.260 267 M HA -0.108 4.372 4.480 0.000 0.000 0.261 267 M C 2.230 178.552 176.300 0.036 0.000 1.066 267 M CA 1.525 56.863 55.300 0.063 0.000 1.082 267 M CB -0.046 32.575 32.600 0.036 0.000 1.388 267 M HN 0.076 nan 8.290 nan 0.000 0.419 268 R N -0.947 119.573 120.500 0.034 0.000 2.146 268 R HA 0.090 4.430 4.340 0.000 0.000 0.206 268 R C 0.985 177.302 176.300 0.027 0.000 1.049 268 R CA 1.208 57.321 56.100 0.022 0.000 1.029 268 R CB 0.427 30.736 30.300 0.015 0.000 0.949 268 R HN 0.485 nan 8.270 nan 0.000 0.471 269 G N 0.086 108.910 108.800 0.040 0.000 2.141 269 G HA2 -0.129 3.831 3.960 0.000 0.000 0.164 269 G HA3 -0.129 3.831 3.960 0.000 0.000 0.164 269 G C 0.409 175.332 174.900 0.037 0.000 1.009 269 G CA 0.087 45.212 45.100 0.042 0.000 0.677 269 G HN 0.130 nan 8.290 nan 0.000 0.508 270 I N -0.047 120.544 120.570 0.034 0.000 2.235 270 I HA 0.134 4.304 4.170 0.000 0.000 0.241 270 I C 1.563 177.700 176.117 0.033 0.000 1.085 270 I CA 2.105 63.421 61.300 0.026 0.000 1.378 270 I CB -1.196 36.814 38.000 0.016 0.000 1.076 270 I HN 0.534 nan 8.210 nan 0.000 0.415 271 V N -1.820 118.118 119.914 0.040 0.000 3.114 271 V HA 0.515 4.635 4.120 0.000 0.000 0.308 271 V C -0.491 175.652 176.094 0.082 0.000 1.168 271 V CA -1.199 61.131 62.300 0.050 0.000 1.015 271 V CB 2.547 34.384 31.823 0.024 0.000 1.050 271 V HN 0.059 nan 8.190 nan 0.000 0.433 272 K N 1.841 122.311 120.400 0.116 0.000 2.334 272 K HA 0.733 5.053 4.320 0.000 0.000 0.265 272 K C -1.110 175.596 176.600 0.177 0.000 1.039 272 K CA -0.461 55.954 56.287 0.214 0.000 0.920 272 K CB 1.580 34.210 32.500 0.217 0.000 1.160 272 K HN 0.952 nan 8.250 nan 0.000 0.451 273 V N 0.268 120.169 119.914 -0.022 0.000 2.623 273 V HA 0.798 4.918 4.120 0.000 0.000 0.304 273 V C -0.601 175.026 176.094 -0.779 0.000 1.054 273 V CA -1.090 61.070 62.300 -0.234 0.000 0.882 273 V CB 1.495 33.206 31.823 -0.187 0.000 1.002 273 V HN 0.667 nan 8.190 nan 0.000 0.424 274 A N 3.476 126.141 122.820 -0.259 0.000 2.320 274 A HA 1.044 5.364 4.320 0.000 0.000 0.334 274 A C 0.142 177.695 177.584 -0.051 0.000 1.147 274 A CA -0.268 51.701 52.037 -0.112 0.000 0.820 274 A CB 1.672 20.880 19.000 0.346 0.000 1.218 274 A HN 2.407 nan 8.150 nan 0.000 0.482 275 A N 0.905 123.731 122.820 0.010 0.000 2.375 275 A HA 0.665 4.985 4.320 0.000 0.000 0.295 275 A C -0.726 176.922 177.584 0.107 0.000 1.066 275 A CA -0.191 51.870 52.037 0.041 0.000 0.722 275 A CB 0.963 19.959 19.000 -0.006 0.000 1.206 275 A HN 2.144 nan 8.150 nan 0.000 0.435 276 V N -0.056 119.927 119.914 0.116 0.000 2.888 276 V HA 0.575 4.695 4.120 0.000 0.000 0.309 276 V C -0.221 175.958 176.094 0.142 0.000 1.114 276 V CA -1.234 61.143 62.300 0.130 0.000 0.940 276 V CB 1.324 33.228 31.823 0.136 0.000 1.021 276 V HN 0.858 nan 8.190 nan 0.000 0.426 277 K N 1.814 122.290 120.400 0.126 0.000 2.344 277 K HA 0.533 4.854 4.320 0.000 0.000 0.260 277 K C 0.550 177.243 176.600 0.156 0.000 0.988 277 K CA 0.463 56.821 56.287 0.118 0.000 0.909 277 K CB 0.579 33.138 32.500 0.099 0.000 0.968 277 K HN 1.129 nan 8.250 nan 0.000 0.505 278 A N 2.975 125.845 122.820 0.084 0.000 2.388 278 A HA 0.267 4.587 4.320 0.000 0.000 0.257 278 A C -2.176 175.414 177.584 0.009 0.000 1.095 278 A CA -1.375 50.670 52.037 0.013 0.000 0.791 278 A CB -0.113 18.870 19.000 -0.029 0.000 1.029 278 A HN 0.404 nan 8.150 nan 0.000 0.489 279 P HA 0.404 nan 4.420 nan 0.000 0.271 279 P C 0.601 177.787 177.300 -0.189 0.000 1.233 279 P CA 1.492 64.537 63.100 -0.092 0.000 0.764 279 P CB 0.568 32.062 31.700 -0.343 0.000 0.825 280 G N 2.885 111.545 108.800 -0.234 0.000 2.548 280 G HA2 0.103 4.063 3.960 0.000 0.000 0.208 280 G HA3 0.103 4.063 3.960 0.000 0.000 0.208 280 G C -1.335 173.311 174.900 -0.424 0.000 1.308 280 G CA -0.520 44.188 45.100 -0.653 0.000 0.924 280 G HN 0.543 nan 8.290 nan 0.000 0.540 281 F N -2.142 117.823 119.950 0.025 0.000 2.654 281 F HA 0.718 5.245 4.527 0.000 0.000 0.314 281 F C 0.872 176.686 175.800 0.024 0.000 1.116 281 F CA 0.043 58.057 58.000 0.024 0.000 1.017 281 F CB 0.935 39.951 39.000 0.028 0.000 1.285 281 F HN 2.405 nan 8.300 nan 0.000 0.448 282 G N 1.925 110.844 108.800 0.199 0.000 2.547 282 G HA2 -0.316 3.644 3.960 0.000 0.000 0.271 282 G HA3 -0.316 3.644 3.960 0.000 0.000 0.271 282 G C 0.203 175.141 174.900 0.063 0.000 1.209 282 G CA 0.685 45.864 45.100 0.130 0.000 0.959 282 G HN 0.795 nan 8.290 nan 0.000 0.563 283 D N 0.123 120.560 120.400 0.061 0.000 2.348 283 D HA 0.046 4.686 4.640 0.000 0.000 0.216 283 D C 2.366 178.661 176.300 -0.007 0.000 0.970 283 D CA 0.746 54.761 54.000 0.025 0.000 0.889 283 D CB -0.055 40.765 40.800 0.033 0.000 0.912 283 D HN 0.414 nan 8.370 nan 0.000 0.524 284 R N 0.190 120.680 120.500 -0.018 0.000 2.090 284 R HA -0.007 4.333 4.340 0.000 0.000 0.228 284 R C 2.191 178.403 176.300 -0.146 0.000 1.110 284 R CA 0.622 56.666 56.100 -0.095 0.000 0.973 284 R CB 0.141 30.350 30.300 -0.152 0.000 0.869 284 R HN 0.065 nan 8.270 nan 0.000 0.440 285 R N 1.220 121.635 120.500 -0.141 0.000 2.082 285 R HA -0.179 4.161 4.340 0.000 0.000 0.234 285 R C 1.720 177.951 176.300 -0.115 0.000 1.136 285 R CA 2.071 58.085 56.100 -0.144 0.000 0.935 285 R CB -0.093 30.154 30.300 -0.088 0.000 0.842 285 R HN 0.116 nan 8.270 nan 0.000 0.430 286 K N 0.137 120.491 120.400 -0.075 0.000 2.097 286 K HA -0.081 4.239 4.320 0.000 0.000 0.206 286 K C 2.219 178.777 176.600 -0.071 0.000 1.049 286 K CA 1.315 57.564 56.287 -0.063 0.000 0.933 286 K CB -0.212 32.265 32.500 -0.038 0.000 0.717 286 K HN 0.283 nan 8.250 nan 0.000 0.442 287 A N 1.693 124.469 122.820 -0.073 0.000 1.883 287 A HA -0.179 4.141 4.320 0.000 0.000 0.217 287 A C 2.196 179.722 177.584 -0.097 0.000 1.186 287 A CA 1.584 53.576 52.037 -0.075 0.000 0.624 287 A CB -0.442 18.514 19.000 -0.073 0.000 0.822 287 A HN 0.183 nan 8.150 nan 0.000 0.444 288 M N -1.544 117.979 119.600 -0.128 0.000 2.200 288 M HA -0.063 4.417 4.480 0.000 0.000 0.265 288 M C 2.172 178.364 176.300 -0.179 0.000 1.066 288 M CA 1.106 56.310 55.300 -0.160 0.000 1.127 288 M CB -0.393 32.086 32.600 -0.202 0.000 1.379 288 M HN 0.457 nan 8.290 nan 0.000 0.420 289 L N 0.732 121.854 121.223 -0.168 0.000 2.131 289 L HA -0.220 4.120 4.340 0.000 0.000 0.210 289 L C 2.372 179.173 176.870 -0.115 0.000 1.092 289 L CA 1.846 56.590 54.840 -0.162 0.000 0.759 289 L CB -0.707 41.279 42.059 -0.122 0.000 0.903 289 L HN 0.269 nan 8.230 nan 0.000 0.435 290 Q N -0.312 119.434 119.800 -0.091 0.000 2.119 290 Q HA -0.204 4.136 4.340 0.000 0.000 0.201 290 Q C 1.733 177.694 176.000 -0.065 0.000 0.972 290 Q CA 1.976 57.740 55.803 -0.065 0.000 0.847 290 Q CB -0.318 28.388 28.738 -0.053 0.000 0.903 290 Q HN 0.528 nan 8.270 nan 0.000 0.433 291 D N -0.117 120.234 120.400 -0.081 0.000 2.133 291 D HA -0.192 4.448 4.640 0.000 0.000 0.192 291 D C 1.752 178.013 176.300 -0.066 0.000 1.001 291 D CA 1.696 55.653 54.000 -0.073 0.000 0.844 291 D CB -0.244 40.503 40.800 -0.088 0.000 0.944 291 D HN 0.393 nan 8.370 nan 0.000 0.447 292 I N 0.792 121.306 120.570 -0.093 0.000 2.226 292 I HA -0.261 3.909 4.170 0.000 0.000 0.245 292 I C 2.455 178.551 176.117 -0.035 0.000 1.100 292 I CA 1.065 62.321 61.300 -0.074 0.000 1.374 292 I CB -0.306 37.617 38.000 -0.127 0.000 1.057 292 I HN -0.051 nan 8.210 nan 0.000 0.413 293 A N 0.669 123.467 122.820 -0.037 0.000 1.873 293 A HA -0.256 4.064 4.320 0.000 0.000 0.218 293 A C 2.419 179.997 177.584 -0.009 0.000 1.193 293 A CA 2.769 54.796 52.037 -0.016 0.000 0.629 293 A CB -1.316 17.672 19.000 -0.020 0.000 0.826 293 A HN 0.418 nan 8.150 nan 0.000 0.447 294 T N -0.024 114.519 114.554 -0.017 0.000 2.684 294 T HA -0.178 4.172 4.350 0.000 0.000 0.267 294 T C 1.760 176.457 174.700 -0.006 0.000 1.036 294 T CA 1.630 63.722 62.100 -0.012 0.000 1.148 294 T CB -0.417 68.440 68.868 -0.018 0.000 0.863 294 T HN 0.296 nan 8.240 nan 0.000 0.436 295 L N 1.713 122.931 121.223 -0.008 0.000 2.362 295 L HA 0.027 4.368 4.340 0.000 0.000 0.219 295 L C 2.060 178.934 176.870 0.006 0.000 1.134 295 L CA 1.589 56.429 54.840 -0.001 0.000 0.807 295 L CB -0.611 41.449 42.059 0.002 0.000 0.927 295 L HN 0.465 nan 8.230 nan 0.000 0.447 296 T N -5.358 109.201 114.554 0.010 0.000 3.043 296 T HA 0.385 4.735 4.350 0.000 0.000 0.272 296 T C 1.170 175.883 174.700 0.022 0.000 0.990 296 T CA 0.124 62.234 62.100 0.017 0.000 0.897 296 T CB 0.103 68.988 68.868 0.029 0.000 1.111 296 T HN 0.390 nan 8.240 nan 0.000 0.529 297 G N 0.723 109.534 108.800 0.017 0.000 2.272 297 G HA2 0.102 4.062 3.960 0.000 0.000 0.280 297 G HA3 0.102 4.062 3.960 0.000 0.000 0.280 297 G C 0.285 175.206 174.900 0.035 0.000 1.067 297 G CA -0.171 44.942 45.100 0.022 0.000 0.902 297 G HN 1.058 nan 8.290 nan 0.000 0.500 298 G N -1.498 107.321 108.800 0.031 0.000 2.568 298 G HA2 0.781 4.741 3.960 0.000 0.000 0.313 298 G HA3 0.781 4.741 3.960 0.000 0.000 0.313 298 G C -0.411 174.500 174.900 0.018 0.000 1.227 298 G CA 0.031 45.154 45.100 0.037 0.000 0.979 298 G HN 0.580 nan 8.290 nan 0.000 0.486 299 T N 0.602 115.165 114.554 0.015 0.000 2.779 299 T HA 0.378 4.728 4.350 0.000 0.000 0.280 299 T C 0.209 174.908 174.700 -0.002 0.000 0.987 299 T CA -0.275 61.827 62.100 0.003 0.000 0.966 299 T CB 1.578 70.447 68.868 0.002 0.000 0.933 299 T HN 0.344 nan 8.240 nan 0.000 0.442 300 V N 4.718 124.626 119.914 -0.009 0.000 2.450 300 V HA 0.078 4.198 4.120 0.000 0.000 0.281 300 V C 0.484 176.571 176.094 -0.012 0.000 1.019 300 V CA -0.196 62.095 62.300 -0.015 0.000 1.062 300 V CB -0.411 31.398 31.823 -0.023 0.000 0.979 300 V HN 0.732 nan 8.190 nan 0.000 0.477 301 I N 5.019 125.583 120.570 -0.011 0.000 2.293 301 I HA 0.080 4.250 4.170 0.000 0.000 0.299 301 I C 0.840 176.950 176.117 -0.011 0.000 1.153 301 I CA 1.068 62.362 61.300 -0.011 0.000 1.302 301 I CB 0.714 38.707 38.000 -0.011 0.000 1.460 301 I HN 0.589 nan 8.210 nan 0.000 0.552 302 S N 4.644 120.337 115.700 -0.011 0.000 2.410 302 S HA 0.169 4.639 4.470 0.000 0.000 0.304 302 S C 1.299 175.894 174.600 -0.008 0.000 1.095 302 S CA -0.547 57.646 58.200 -0.011 0.000 1.089 302 S CB 0.374 63.567 63.200 -0.012 0.000 0.968 302 S HN 0.690 nan 8.310 nan 0.000 0.480 303 E N 3.177 123.373 120.200 -0.007 0.000 2.267 303 E HA -0.177 4.173 4.350 0.000 0.000 0.197 303 E C 1.270 177.868 176.600 -0.004 0.000 0.998 303 E CA 1.162 57.559 56.400 -0.005 0.000 0.830 303 E CB 0.195 29.893 29.700 -0.004 0.000 0.751 303 E HN 0.782 nan 8.360 nan 0.000 0.491 304 E N 0.256 120.453 120.200 -0.004 0.000 2.015 304 E HA -0.168 4.182 4.350 0.000 0.000 0.191 304 E C 1.615 178.213 176.600 -0.004 0.000 0.991 304 E CA 1.257 57.655 56.400 -0.003 0.000 0.802 304 E CB -0.277 29.421 29.700 -0.004 0.000 0.759 304 E HN 0.397 nan 8.360 nan 0.000 0.447 305 I N -1.302 119.265 120.570 -0.005 0.000 3.525 305 I HA 0.366 4.536 4.170 0.000 0.000 0.311 305 I C 0.409 176.523 176.117 -0.005 0.000 1.329 305 I CA -0.184 61.113 61.300 -0.005 0.000 1.382 305 I CB -0.373 37.623 38.000 -0.006 0.000 1.328 305 I HN 0.046 nan 8.210 nan 0.000 0.493 306 G N 3.068 111.865 108.800 -0.005 0.000 2.374 306 G HA2 -0.233 3.727 3.960 0.000 0.000 0.289 306 G HA3 -0.233 3.727 3.960 0.000 0.000 0.289 306 G C -0.379 174.517 174.900 -0.006 0.000 1.004 306 G CA 0.065 45.162 45.100 -0.005 0.000 1.292 306 G HN 0.584 nan 8.290 nan 0.000 0.502 307 M N -0.089 119.507 119.600 -0.006 0.000 2.378 307 M HA 0.330 4.810 4.480 0.000 0.000 0.289 307 M C -0.380 175.916 176.300 -0.008 0.000 1.136 307 M CA -0.609 54.686 55.300 -0.008 0.000 0.917 307 M CB 2.429 35.024 32.600 -0.008 0.000 1.669 307 M HN 0.312 nan 8.290 nan 0.000 0.461 308 E N 1.730 121.925 120.200 -0.009 0.000 2.191 308 E HA 0.211 4.561 4.350 0.000 0.000 0.278 308 E C 0.319 176.912 176.600 -0.012 0.000 0.972 308 E CA -0.536 55.858 56.400 -0.010 0.000 0.804 308 E CB 2.444 32.138 29.700 -0.010 0.000 1.110 308 E HN 0.502 nan 8.360 nan 0.000 0.394 309 L N 3.506 124.721 121.223 -0.012 0.000 2.079 309 L HA -0.224 4.116 4.340 0.000 0.000 0.210 309 L C 1.794 178.653 176.870 -0.019 0.000 1.081 309 L CA 1.938 56.770 54.840 -0.015 0.000 0.752 309 L CB -0.253 41.798 42.059 -0.013 0.000 0.896 309 L HN 0.607 nan 8.230 nan 0.000 0.433 310 E N -0.038 120.152 120.200 -0.017 0.000 2.110 310 E HA -0.271 4.079 4.350 0.000 0.000 0.193 310 E C 1.596 178.183 176.600 -0.022 0.000 0.988 310 E CA 1.476 57.864 56.400 -0.019 0.000 0.804 310 E CB -0.298 29.393 29.700 -0.016 0.000 0.745 310 E HN 0.642 nan 8.360 nan 0.000 0.458 311 K N 0.889 121.277 120.400 -0.020 0.000 2.476 311 K HA 0.331 4.651 4.320 0.000 0.000 0.196 311 K C 0.330 176.916 176.600 -0.024 0.000 1.025 311 K CA -0.004 56.271 56.287 -0.020 0.000 1.138 311 K CB 0.502 32.993 32.500 -0.015 0.000 0.860 311 K HN -0.081 nan 8.250 nan 0.000 0.515 312 A N 1.644 124.447 122.820 -0.028 0.000 2.401 312 A HA 0.322 4.642 4.320 0.000 0.000 0.259 312 A C 0.274 177.829 177.584 -0.048 0.000 1.103 312 A CA -0.339 51.678 52.037 -0.033 0.000 0.789 312 A CB 0.347 19.328 19.000 -0.033 0.000 1.035 312 A HN 0.503 nan 8.150 nan 0.000 0.491 313 T N -0.067 114.456 114.554 -0.052 0.000 2.870 313 T HA 0.504 4.854 4.350 0.000 0.000 0.277 313 T C 1.252 175.887 174.700 -0.108 0.000 1.000 313 T CA -0.737 61.320 62.100 -0.073 0.000 0.982 313 T CB 0.405 69.242 68.868 -0.053 0.000 1.249 313 T HN 0.335 nan 8.240 nan 0.000 0.589 314 L N 0.178 121.309 121.223 -0.153 0.000 2.129 314 L HA -0.154 4.186 4.340 0.000 0.000 0.212 314 L C 2.908 179.719 176.870 -0.098 0.000 1.087 314 L CA 1.976 56.670 54.840 -0.243 0.000 0.757 314 L CB -0.671 41.237 42.059 -0.250 0.000 0.896 314 L HN 0.886 nan 8.230 nan 0.000 0.434 315 E N 0.810 120.986 120.200 -0.040 0.000 2.095 315 E HA -0.301 4.049 4.350 0.000 0.000 0.212 315 E C 1.562 178.172 176.600 0.017 0.000 1.044 315 E CA 2.307 58.709 56.400 0.003 0.000 0.857 315 E CB -0.091 29.606 29.700 -0.005 0.000 0.764 315 E HN 0.466 nan 8.360 nan 0.000 0.462 316 D N -0.104 120.294 120.400 -0.003 0.000 2.348 316 D HA -0.048 4.593 4.640 0.000 0.000 0.216 316 D C 0.326 176.642 176.300 0.027 0.000 0.970 316 D CA 0.314 54.319 54.000 0.007 0.000 0.889 316 D CB -0.054 40.742 40.800 -0.008 0.000 0.912 316 D HN 0.270 nan 8.370 nan 0.000 0.524 317 L N 1.189 122.436 121.223 0.040 0.000 2.426 317 L HA 0.244 4.584 4.340 0.000 0.000 0.271 317 L C 1.376 178.352 176.870 0.177 0.000 1.169 317 L CA -0.457 54.446 54.840 0.105 0.000 0.836 317 L CB 0.964 43.081 42.059 0.097 0.000 1.112 317 L HN -0.097 nan 8.230 nan 0.000 0.465 318 G N 2.252 111.141 108.800 0.150 0.000 2.599 318 G HA2 0.441 4.401 3.960 0.000 0.000 0.264 318 G HA3 0.441 4.401 3.960 0.000 0.000 0.264 318 G C -0.803 174.177 174.900 0.134 0.000 1.200 318 G CA -0.305 44.865 45.100 0.117 0.000 0.896 318 G HN 0.632 nan 8.290 nan 0.000 0.536 319 Q N -1.322 118.505 119.800 0.044 0.000 2.416 319 Q HA 0.615 4.955 4.340 0.000 0.000 0.281 319 Q C -0.775 175.203 176.000 -0.037 0.000 1.067 319 Q CA -0.792 54.981 55.803 -0.050 0.000 0.809 319 Q CB 2.608 31.262 28.738 -0.141 0.000 1.418 319 Q HN 0.824 nan 8.270 nan 0.000 0.411 320 A N 0.873 123.659 122.820 -0.057 0.000 2.527 320 A HA 0.428 4.748 4.320 0.000 0.000 0.293 320 A C -0.194 177.363 177.584 -0.045 0.000 1.117 320 A CA -0.582 51.438 52.037 -0.029 0.000 0.723 320 A CB 1.673 20.676 19.000 0.005 0.000 1.313 320 A HN 0.779 nan 8.150 nan 0.000 0.411 321 K N -0.570 119.813 120.400 -0.028 0.000 2.103 321 K HA 0.058 4.378 4.320 0.000 0.000 0.204 321 K C 0.603 177.191 176.600 -0.021 0.000 1.052 321 K CA 1.274 57.544 56.287 -0.029 0.000 0.945 321 K CB 0.055 32.544 32.500 -0.019 0.000 0.722 321 K HN 0.600 nan 8.250 nan 0.000 0.443 322 R N -1.117 119.378 120.500 -0.009 0.000 2.709 322 R HA 0.277 4.617 4.340 0.000 0.000 0.270 322 R C -2.058 174.250 176.300 0.014 0.000 1.038 322 R CA -0.697 55.403 56.100 -0.000 0.000 0.872 322 R CB 2.089 32.387 30.300 -0.003 0.000 1.259 322 R HN -0.117 nan 8.270 nan 0.000 0.473 323 V N 2.160 122.087 119.914 0.022 0.000 2.686 323 V HA 0.528 4.648 4.120 0.000 0.000 0.306 323 V C -0.943 175.164 176.094 0.022 0.000 1.065 323 V CA -0.817 61.503 62.300 0.033 0.000 0.894 323 V CB 2.098 33.959 31.823 0.062 0.000 1.004 323 V HN 0.442 nan 8.190 nan 0.000 0.424 324 V N 6.028 125.946 119.914 0.008 0.000 2.376 324 V HA 0.574 4.694 4.120 0.000 0.000 0.287 324 V C -0.605 175.477 176.094 -0.020 0.000 1.015 324 V CA -0.243 62.054 62.300 -0.005 0.000 0.834 324 V CB 1.470 33.283 31.823 -0.016 0.000 1.001 324 V HN 0.736 nan 8.190 nan 0.000 0.428 325 I N 5.550 126.128 120.570 0.013 0.000 2.447 325 I HA 0.537 4.707 4.170 0.000 0.000 0.287 325 I C -0.068 176.082 176.117 0.055 0.000 1.023 325 I CA -0.357 60.950 61.300 0.011 0.000 1.083 325 I CB 1.889 39.949 38.000 0.101 0.000 1.245 325 I HN 0.760 nan 8.210 nan 0.000 0.434 326 N N 4.599 123.245 118.700 -0.090 0.000 2.989 326 N HA 0.350 5.090 4.740 0.000 0.000 0.338 326 N C 0.583 175.688 175.510 -0.675 0.000 1.369 326 N CA -0.997 51.956 53.050 -0.162 0.000 0.794 326 N CB 0.491 38.926 38.487 -0.086 0.000 1.359 326 N HN 0.472 nan 8.380 nan 0.000 0.609 327 K N -1.272 118.726 120.400 -0.672 0.000 2.360 327 K HA -0.098 4.222 4.320 0.000 0.000 0.201 327 K C -0.362 175.984 176.600 -0.423 0.000 1.046 327 K CA 1.463 57.303 56.287 -0.744 0.000 0.945 327 K CB -0.110 32.211 32.500 -0.300 0.000 0.750 327 K HN 0.541 nan 8.250 nan 0.000 0.464 328 D N -0.221 119.999 120.400 -0.301 0.000 2.461 328 D HA 0.016 4.656 4.640 0.000 0.000 0.266 328 D C 0.087 176.271 176.300 -0.193 0.000 1.085 328 D CA 0.628 54.511 54.000 -0.195 0.000 0.887 328 D CB 1.072 41.797 40.800 -0.125 0.000 1.309 328 D HN 0.291 nan 8.370 nan 0.000 0.498 329 T N -1.023 113.397 114.554 -0.224 0.000 2.909 329 T HA 0.586 4.936 4.350 0.000 0.000 0.299 329 T C -0.374 174.133 174.700 -0.323 0.000 1.073 329 T CA -0.622 61.320 62.100 -0.263 0.000 0.999 329 T CB 2.457 71.212 68.868 -0.189 0.000 1.098 329 T HN -0.319 nan 8.240 nan 0.000 0.477 330 T N 2.381 116.608 114.554 -0.544 0.000 2.859 330 T HA 0.681 5.031 4.350 0.000 0.000 0.281 330 T C -0.504 173.939 174.700 -0.429 0.000 1.005 330 T CA -0.556 61.230 62.100 -0.525 0.000 1.025 330 T CB 1.423 69.825 68.868 -0.776 0.000 0.977 330 T HN 0.803 nan 8.240 nan 0.000 0.458 331 T N 3.089 117.539 114.554 -0.175 0.000 2.881 331 T HA 0.473 4.823 4.350 0.000 0.000 0.291 331 T C -0.169 174.540 174.700 0.015 0.000 0.990 331 T CA -0.497 61.568 62.100 -0.059 0.000 0.976 331 T CB 0.589 69.428 68.868 -0.048 0.000 0.970 331 T HN 0.430 nan 8.240 nan 0.000 0.438 332 I N 3.872 124.486 120.570 0.074 0.000 2.312 332 I HA 0.358 4.528 4.170 0.000 0.000 0.291 332 I C -0.112 176.032 176.117 0.044 0.000 1.031 332 I CA -0.549 60.795 61.300 0.074 0.000 1.293 332 I CB 0.763 38.829 38.000 0.110 0.000 1.403 332 I HN 0.504 nan 8.210 nan 0.000 0.484 333 I N 6.451 127.037 120.570 0.027 0.000 2.301 333 I HA 0.127 4.297 4.170 0.000 0.000 0.292 333 I C -0.163 175.960 176.117 0.010 0.000 1.046 333 I CA -0.149 61.160 61.300 0.014 0.000 1.282 333 I CB 0.421 38.424 38.000 0.006 0.000 1.409 333 I HN 0.587 nan 8.210 nan 0.000 0.484 334 D N 5.257 125.663 120.400 0.010 0.000 3.763 334 D HA -0.129 4.511 4.640 0.000 0.000 0.232 334 D C 0.105 176.406 176.300 0.001 0.000 1.108 334 D CA 0.904 54.907 54.000 0.004 0.000 1.117 334 D CB -0.040 40.759 40.800 -0.002 0.000 0.846 334 D HN 0.753 nan 8.370 nan 0.000 0.405 335 G N 1.281 110.084 108.800 0.006 0.000 2.476 335 G HA2 0.438 4.399 3.960 0.000 0.000 0.286 335 G HA3 0.438 4.399 3.960 0.000 0.000 0.286 335 G C 1.498 176.396 174.900 -0.003 0.000 1.177 335 G CA -0.248 44.854 45.100 0.003 0.000 0.870 335 G HN 0.338 nan 8.290 nan 0.000 0.528 336 V N 2.080 121.989 119.914 -0.008 0.000 2.233 336 V HA -0.113 4.007 4.120 0.000 0.000 0.252 336 V C 2.174 178.267 176.094 -0.003 0.000 1.063 336 V CA 2.367 64.661 62.300 -0.009 0.000 1.032 336 V CB -1.435 30.383 31.823 -0.009 0.000 0.645 336 V HN 1.766 nan 8.190 nan 0.000 0.446 337 G N 1.354 110.155 108.800 0.001 0.000 2.261 337 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 337 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 337 G C -0.386 174.513 174.900 -0.000 0.000 0.572 337 G CA 0.272 45.373 45.100 0.001 0.000 1.011 337 G HN 0.672 nan 8.290 nan 0.000 0.328 338 E N 1.400 121.600 120.200 0.001 0.000 2.757 338 E HA 0.154 4.504 4.350 0.000 0.000 0.238 338 E C 1.318 177.917 176.600 -0.001 0.000 1.057 338 E CA 0.453 56.853 56.400 0.000 0.000 0.952 338 E CB 0.633 30.334 29.700 0.001 0.000 0.934 338 E HN 0.643 nan 8.360 nan 0.000 0.518 339 E N 3.892 124.091 120.200 -0.002 0.000 2.086 339 E HA -0.320 4.030 4.350 0.000 0.000 0.205 339 E C 1.781 178.380 176.600 -0.003 0.000 1.027 339 E CA 2.158 58.556 56.400 -0.002 0.000 0.830 339 E CB -0.260 29.439 29.700 -0.002 0.000 0.751 339 E HN 0.595 nan 8.360 nan 0.000 0.456 340 A N 0.247 123.066 122.820 -0.003 0.000 1.933 340 A HA -0.038 4.282 4.320 0.000 0.000 0.218 340 A C 2.365 179.947 177.584 -0.004 0.000 1.175 340 A CA 2.218 54.253 52.037 -0.003 0.000 0.628 340 A CB -0.818 18.181 19.000 -0.002 0.000 0.814 340 A HN 0.370 nan 8.150 nan 0.000 0.444 341 A N -0.459 122.359 122.820 -0.004 0.000 2.066 341 A HA 0.104 4.424 4.320 0.000 0.000 0.218 341 A C 2.002 179.582 177.584 -0.007 0.000 1.157 341 A CA 1.086 53.120 52.037 -0.005 0.000 0.670 341 A CB -0.484 18.513 19.000 -0.004 0.000 0.804 341 A HN 0.508 nan 8.150 nan 0.000 0.453 342 I N -0.809 119.757 120.570 -0.007 0.000 2.141 342 I HA -0.280 3.890 4.170 0.000 0.000 0.236 342 I C 2.623 178.734 176.117 -0.009 0.000 1.071 342 I CA 1.519 62.814 61.300 -0.008 0.000 1.345 342 I CB -0.500 37.496 38.000 -0.006 0.000 1.066 342 I HN 0.313 nan 8.210 nan 0.000 0.406 343 Q N 0.706 120.501 119.800 -0.008 0.000 2.291 343 Q HA -0.087 4.253 4.340 0.000 0.000 0.205 343 Q C 2.215 178.210 176.000 -0.009 0.000 0.970 343 Q CA 1.352 57.150 55.803 -0.008 0.000 0.876 343 Q CB -0.312 28.422 28.738 -0.006 0.000 0.935 343 Q HN 0.642 nan 8.270 nan 0.000 0.455 344 G N 0.646 109.441 108.800 -0.009 0.000 2.404 344 G HA2 -0.235 3.725 3.960 0.000 0.000 0.214 344 G HA3 -0.235 3.725 3.960 0.000 0.000 0.214 344 G C 1.430 176.323 174.900 -0.012 0.000 1.189 344 G CA 0.114 45.209 45.100 -0.009 0.000 0.789 344 G HN 0.104 nan 8.290 nan 0.000 0.533 345 R N 0.268 120.761 120.500 -0.013 0.000 2.193 345 R HA 0.008 4.348 4.340 0.000 0.000 0.229 345 R C 2.433 178.721 176.300 -0.019 0.000 1.110 345 R CA 0.751 56.840 56.100 -0.017 0.000 0.988 345 R CB -0.285 30.004 30.300 -0.019 0.000 0.871 345 R HN 0.346 nan 8.270 nan 0.000 0.458 346 V N 0.131 120.035 119.914 -0.017 0.000 2.379 346 V HA -0.086 4.034 4.120 0.000 0.000 0.243 346 V C 2.349 178.433 176.094 -0.016 0.000 1.035 346 V CA 1.593 63.882 62.300 -0.017 0.000 1.035 346 V CB -0.491 31.323 31.823 -0.014 0.000 0.673 346 V HN 0.344 nan 8.190 nan 0.000 0.457 347 A N -0.834 121.978 122.820 -0.013 0.000 2.121 347 A HA -0.236 4.084 4.320 0.000 0.000 0.218 347 A C 2.180 179.757 177.584 -0.013 0.000 1.154 347 A CA 1.768 53.797 52.037 -0.012 0.000 0.679 347 A CB -0.385 18.609 19.000 -0.009 0.000 0.795 347 A HN 0.603 nan 8.150 nan 0.000 0.458 348 Q N -0.336 119.455 119.800 -0.015 0.000 2.123 348 Q HA -0.007 4.333 4.340 0.000 0.000 0.196 348 Q C 1.848 177.836 176.000 -0.020 0.000 0.958 348 Q CA 1.088 56.882 55.803 -0.016 0.000 0.841 348 Q CB -0.119 28.609 28.738 -0.016 0.000 0.915 348 Q HN 0.676 nan 8.270 nan 0.000 0.455 349 I N 0.498 121.053 120.570 -0.024 0.000 2.546 349 I HA -0.196 3.974 4.170 0.000 0.000 0.255 349 I C 2.669 178.769 176.117 -0.028 0.000 1.163 349 I CA 0.616 61.898 61.300 -0.030 0.000 1.457 349 I CB -0.285 37.694 38.000 -0.036 0.000 1.092 349 I HN 0.177 nan 8.210 nan 0.000 0.434 350 R N 0.837 121.324 120.500 -0.022 0.000 2.120 350 R HA -0.214 4.126 4.340 0.000 0.000 0.234 350 R C 2.269 178.559 176.300 -0.016 0.000 1.123 350 R CA 1.407 57.496 56.100 -0.019 0.000 0.975 350 R CB -0.113 30.178 30.300 -0.015 0.000 0.866 350 R HN 0.410 nan 8.270 nan 0.000 0.446 351 Q N 0.070 119.860 119.800 -0.015 0.000 2.402 351 Q HA -0.080 4.260 4.340 0.000 0.000 0.206 351 Q C 1.275 177.266 176.000 -0.015 0.000 0.919 351 Q CA 0.755 56.550 55.803 -0.013 0.000 0.923 351 Q CB 0.359 29.091 28.738 -0.010 0.000 1.048 351 Q HN 0.448 nan 8.270 nan 0.000 0.515 352 Q N 0.142 119.930 119.800 -0.020 0.000 2.230 352 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 352 Q C 1.938 177.922 176.000 -0.027 0.000 0.963 352 Q CA 1.155 56.944 55.803 -0.024 0.000 0.866 352 Q CB 0.105 28.823 28.738 -0.032 0.000 0.931 352 Q HN 0.462 nan 8.270 nan 0.000 0.452 353 I N 0.069 120.623 120.570 -0.027 0.000 2.500 353 I HA -0.160 4.010 4.170 0.000 0.000 0.252 353 I C 2.101 178.210 176.117 -0.014 0.000 1.142 353 I CA 0.566 61.851 61.300 -0.025 0.000 1.451 353 I CB -0.203 37.782 38.000 -0.026 0.000 1.093 353 I HN 0.071 nan 8.210 nan 0.000 0.430 354 E N 1.860 122.054 120.200 -0.010 0.000 2.058 354 E HA -0.222 4.128 4.350 0.000 0.000 0.194 354 E C 1.508 178.107 176.600 -0.002 0.000 0.997 354 E CA 1.530 57.927 56.400 -0.004 0.000 0.801 354 E CB -0.168 29.530 29.700 -0.004 0.000 0.746 354 E HN 0.682 nan 8.360 nan 0.000 0.450 355 E N 0.176 120.374 120.200 -0.004 0.000 2.370 355 E HA 0.353 4.703 4.350 0.000 0.000 0.194 355 E C -0.257 176.343 176.600 -0.001 0.000 1.057 355 E CA -0.232 56.168 56.400 -0.001 0.000 1.011 355 E CB 0.343 30.042 29.700 -0.001 0.000 1.132 355 E HN -0.044 nan 8.360 nan 0.000 0.450 356 A N 1.678 124.496 122.820 -0.004 0.000 2.395 356 A HA 0.152 4.472 4.320 0.000 0.000 0.286 356 A C 1.148 178.738 177.584 0.010 0.000 1.193 356 A CA -0.312 51.722 52.037 -0.005 0.000 0.852 356 A CB -0.021 18.969 19.000 -0.017 0.000 1.118 356 A HN 0.318 nan 8.150 nan 0.000 0.524 357 T N 0.065 114.629 114.554 0.017 0.000 3.361 357 T HA 0.272 4.622 4.350 0.000 0.000 0.251 357 T C 0.715 175.436 174.700 0.036 0.000 1.131 357 T CA 0.500 62.615 62.100 0.025 0.000 1.001 357 T CB -0.994 67.889 68.868 0.025 0.000 1.003 357 T HN 1.074 nan 8.240 nan 0.000 0.558 358 S N -0.549 115.175 115.700 0.041 0.000 3.127 358 S HA 0.375 4.845 4.470 0.000 0.000 0.314 358 S C -0.478 174.157 174.600 0.057 0.000 1.238 358 S CA -0.684 57.550 58.200 0.057 0.000 1.074 358 S CB 0.642 63.893 63.200 0.085 0.000 1.417 358 S HN 0.015 nan 8.310 nan 0.000 0.597 359 D N -0.711 119.739 120.400 0.083 0.000 2.431 359 D HA 0.174 4.814 4.640 0.000 0.000 0.227 359 D C 1.352 177.718 176.300 0.110 0.000 1.030 359 D CA 0.497 54.546 54.000 0.082 0.000 0.897 359 D CB 0.011 40.861 40.800 0.084 0.000 1.058 359 D HN 0.471 nan 8.370 nan 0.000 0.500 360 Y N 2.433 122.747 120.300 0.023 0.000 2.184 360 Y HA -0.075 4.475 4.550 0.000 0.000 0.290 360 Y C 1.291 177.206 175.900 0.025 0.000 1.129 360 Y CA 1.327 59.444 58.100 0.027 0.000 1.144 360 Y CB -0.052 38.426 38.460 0.031 0.000 0.995 360 Y HN -0.210 nan 8.280 nan 0.000 0.513 361 D N 0.132 120.434 120.400 -0.163 0.000 2.371 361 D HA -0.048 4.592 4.640 0.000 0.000 0.234 361 D C 1.644 177.857 176.300 -0.145 0.000 1.049 361 D CA 0.528 54.393 54.000 -0.224 0.000 0.907 361 D CB 0.018 40.777 40.800 -0.067 0.000 0.891 361 D HN 0.476 nan 8.370 nan 0.000 0.531 362 R N 0.094 120.530 120.500 -0.106 0.000 2.164 362 R HA 0.046 4.386 4.340 0.000 0.000 0.198 362 R C 1.796 178.053 176.300 -0.072 0.000 1.028 362 R CA 0.112 56.175 56.100 -0.061 0.000 1.083 362 R CB 0.566 30.858 30.300 -0.013 0.000 1.026 362 R HN -0.005 nan 8.270 nan 0.000 0.514 363 E N 1.389 121.545 120.200 -0.074 0.000 2.005 363 E HA -0.259 4.091 4.350 0.000 0.000 0.198 363 E C 1.771 178.316 176.600 -0.090 0.000 1.010 363 E CA 2.151 58.521 56.400 -0.050 0.000 0.825 363 E CB -0.053 29.654 29.700 0.010 0.000 0.769 363 E HN 0.254 nan 8.360 nan 0.000 0.456 364 K N 0.852 121.144 120.400 -0.180 0.000 2.160 364 K HA -0.176 4.144 4.320 0.000 0.000 0.206 364 K C 2.044 178.564 176.600 -0.133 0.000 1.047 364 K CA 1.281 57.466 56.287 -0.170 0.000 0.930 364 K CB -0.202 32.125 32.500 -0.288 0.000 0.720 364 K HN 0.024 nan 8.250 nan 0.000 0.450 365 L N 2.313 123.453 121.223 -0.138 0.000 2.005 365 L HA -0.174 4.166 4.340 0.000 0.000 0.207 365 L C 2.912 179.742 176.870 -0.067 0.000 1.072 365 L CA 2.211 56.992 54.840 -0.098 0.000 0.744 365 L CB -1.456 40.549 42.059 -0.090 0.000 0.895 365 L HN 0.590 nan 8.230 nan 0.000 0.433 366 Q N -0.553 119.213 119.800 -0.056 0.000 2.437 366 Q HA -0.179 4.161 4.340 0.000 0.000 0.210 366 Q C 1.475 177.455 176.000 -0.034 0.000 0.972 366 Q CA 1.036 56.816 55.803 -0.038 0.000 0.903 366 Q CB -0.130 28.590 28.738 -0.030 0.000 0.967 366 Q HN 0.550 nan 8.270 nan 0.000 0.486 367 E N 1.200 121.377 120.200 -0.039 0.000 2.028 367 E HA -0.096 4.254 4.350 0.000 0.000 0.190 367 E C 2.135 178.718 176.600 -0.029 0.000 0.984 367 E CA 0.785 57.168 56.400 -0.028 0.000 0.800 367 E CB 0.067 29.750 29.700 -0.027 0.000 0.758 367 E HN 0.329 nan 8.360 nan 0.000 0.448 368 R N 0.498 120.971 120.500 -0.045 0.000 2.096 368 R HA -0.135 4.205 4.340 0.000 0.000 0.235 368 R C 2.650 178.929 176.300 -0.036 0.000 1.127 368 R CA 1.390 57.462 56.100 -0.047 0.000 0.968 368 R CB -0.431 29.829 30.300 -0.066 0.000 0.861 368 R HN 0.209 nan 8.270 nan 0.000 0.440 369 V N -1.765 118.129 119.914 -0.034 0.000 2.407 369 V HA -0.133 3.987 4.120 0.000 0.000 0.248 369 V C 2.112 178.195 176.094 -0.018 0.000 1.055 369 V CA 1.878 64.162 62.300 -0.026 0.000 1.049 369 V CB -0.795 31.013 31.823 -0.025 0.000 0.662 369 V HN 0.268 nan 8.190 nan 0.000 0.455 370 A N 0.475 123.285 122.820 -0.016 0.000 1.930 370 A HA -0.103 4.218 4.320 0.000 0.000 0.217 370 A C 2.293 179.875 177.584 -0.003 0.000 1.175 370 A CA 1.838 53.870 52.037 -0.009 0.000 0.627 370 A CB -0.533 18.462 19.000 -0.009 0.000 0.815 370 A HN 0.623 nan 8.150 nan 0.000 0.443 371 K N -0.561 119.838 120.400 -0.002 0.000 2.148 371 K HA 0.067 4.387 4.320 0.000 0.000 0.204 371 K C 1.486 178.089 176.600 0.005 0.000 1.050 371 K CA 1.051 57.344 56.287 0.009 0.000 0.942 371 K CB -0.189 32.318 32.500 0.012 0.000 0.724 371 K HN 0.446 nan 8.250 nan 0.000 0.446 372 L N -0.730 120.489 121.223 -0.007 0.000 2.463 372 L HA 0.099 4.439 4.340 0.000 0.000 0.219 372 L C 1.805 178.671 176.870 -0.006 0.000 1.088 372 L CA 0.086 54.921 54.840 -0.009 0.000 0.849 372 L CB 0.126 42.174 42.059 -0.018 0.000 1.012 372 L HN 0.134 nan 8.230 nan 0.000 0.468 373 A N -0.310 122.506 122.820 -0.007 0.000 2.284 373 A HA 0.527 4.847 4.320 0.000 0.000 0.219 373 A C 1.468 179.050 177.584 -0.004 0.000 2.353 373 A CA 0.632 52.665 52.037 -0.006 0.000 1.164 373 A CB -1.085 17.910 19.000 -0.008 0.000 1.293 373 A HN 0.206 nan 8.150 nan 0.000 0.586 374 G N -0.922 107.876 108.800 -0.004 0.000 3.229 374 G HA2 0.459 4.419 3.960 0.000 0.000 0.165 374 G HA3 0.459 4.419 3.960 0.000 0.000 0.165 374 G C 0.430 175.329 174.900 -0.001 0.000 1.753 374 G CA 0.310 45.408 45.100 -0.003 0.000 1.054 374 G HN 1.170 nan 8.290 nan 0.000 0.544 375 G N -2.363 106.436 108.800 -0.002 0.000 2.730 375 G HA2 0.521 4.481 3.960 0.000 0.000 0.289 375 G HA3 0.521 4.481 3.960 0.000 0.000 0.289 375 G C -1.803 173.096 174.900 -0.001 0.000 1.341 375 G CA -0.363 44.737 45.100 0.000 0.000 0.932 375 G HN 0.648 nan 8.290 nan 0.000 0.481 376 V N 0.238 120.153 119.914 0.001 0.000 2.448 376 V HA 0.741 4.861 4.120 0.000 0.000 0.295 376 V C 0.271 176.364 176.094 -0.002 0.000 1.025 376 V CA -0.595 61.705 62.300 0.000 0.000 0.859 376 V CB 1.080 32.907 31.823 0.006 0.000 0.988 376 V HN 1.144 nan 8.190 nan 0.000 0.431 377 A N 4.440 127.257 122.820 -0.004 0.000 2.355 377 A HA 0.933 5.253 4.320 0.000 0.000 0.324 377 A C -1.028 176.553 177.584 -0.005 0.000 1.117 377 A CA -0.608 51.426 52.037 -0.005 0.000 0.785 377 A CB 1.882 20.877 19.000 -0.007 0.000 1.254 377 A HN 0.660 nan 8.150 nan 0.000 0.453 378 V N 2.941 122.853 119.914 -0.004 0.000 2.588 378 V HA 0.418 4.538 4.120 0.000 0.000 0.304 378 V C -0.561 175.532 176.094 -0.002 0.000 1.042 378 V CA -0.228 62.071 62.300 -0.002 0.000 0.877 378 V CB 1.680 33.502 31.823 -0.001 0.000 0.996 378 V HN 0.797 nan 8.190 nan 0.000 0.425 379 I N 4.358 124.927 120.570 -0.001 0.000 2.377 379 I HA 0.451 4.621 4.170 0.000 0.000 0.293 379 I C -0.086 176.032 176.117 0.003 0.000 0.987 379 I CA -0.530 60.770 61.300 0.000 0.000 1.185 379 I CB 1.608 39.608 38.000 0.000 0.000 1.341 379 I HN 0.492 nan 8.210 nan 0.000 0.455 380 K N 5.784 126.185 120.400 0.002 0.000 2.339 380 K HA 0.486 4.806 4.320 0.000 0.000 0.264 380 K C -1.082 175.520 176.600 0.005 0.000 0.986 380 K CA -0.662 55.627 56.287 0.004 0.000 0.866 380 K CB 1.988 34.489 32.500 0.002 0.000 1.103 380 K HN 0.281 nan 8.250 nan 0.000 0.441 381 V N 2.206 122.124 119.914 0.007 0.000 2.498 381 V HA 0.309 4.429 4.120 0.000 0.000 0.279 381 V C 0.824 176.922 176.094 0.006 0.000 1.048 381 V CA -0.768 61.537 62.300 0.007 0.000 0.967 381 V CB 1.164 32.993 31.823 0.010 0.000 0.988 381 V HN 0.888 nan 8.190 nan 0.000 0.473 382 G N 2.720 111.523 108.800 0.005 0.000 2.389 382 G HA2 0.747 4.707 3.960 0.000 0.000 0.317 382 G HA3 0.747 4.707 3.960 0.000 0.000 0.317 382 G C -0.546 174.357 174.900 0.004 0.000 1.137 382 G CA -0.033 45.070 45.100 0.004 0.000 0.870 382 G HN 1.306 nan 8.290 nan 0.000 0.496 383 A N 0.084 122.907 122.820 0.004 0.000 2.577 383 A HA 0.739 5.059 4.320 0.000 0.000 0.297 383 A C 0.647 178.233 177.584 0.003 0.000 1.060 383 A CA 0.316 52.355 52.037 0.004 0.000 0.697 383 A CB 0.934 19.937 19.000 0.005 0.000 1.281 383 A HN 1.748 nan 8.150 nan 0.000 0.402 384 A N 0.852 123.673 122.820 0.002 0.000 1.873 384 A HA 0.333 4.653 4.320 0.000 0.000 0.215 384 A C 1.445 179.030 177.584 0.002 0.000 1.186 384 A CA 2.455 54.493 52.037 0.002 0.000 0.616 384 A CB -0.735 18.266 19.000 0.001 0.000 0.823 384 A HN 1.801 nan 8.150 nan 0.000 0.442 385 T N -4.387 110.169 114.554 0.003 0.000 2.870 385 T HA 0.518 4.868 4.350 0.000 0.000 0.277 385 T C 0.568 175.271 174.700 0.005 0.000 1.000 385 T CA -0.080 62.022 62.100 0.003 0.000 0.982 385 T CB 1.689 70.558 68.868 0.002 0.000 1.249 385 T HN 0.212 nan 8.240 nan 0.000 0.589 386 E N -0.421 119.782 120.200 0.006 0.000 2.216 386 E HA 0.005 4.355 4.350 0.000 0.000 0.192 386 E C 2.168 178.773 176.600 0.008 0.000 0.973 386 E CA 0.525 56.931 56.400 0.009 0.000 0.851 386 E CB 0.057 29.764 29.700 0.011 0.000 0.804 386 E HN 0.566 nan 8.360 nan 0.000 0.477 387 V N -0.345 119.571 119.914 0.004 0.000 2.594 387 V HA -0.179 3.941 4.120 0.000 0.000 0.253 387 V C 2.045 178.140 176.094 0.002 0.000 1.069 387 V CA 1.849 64.150 62.300 0.002 0.000 1.082 387 V CB -0.503 31.318 31.823 -0.003 0.000 0.680 387 V HN 0.169 nan 8.190 nan 0.000 0.469 388 E N -0.305 119.897 120.200 0.003 0.000 2.102 388 E HA -0.127 4.223 4.350 0.000 0.000 0.190 388 E C 2.094 178.698 176.600 0.006 0.000 0.971 388 E CA 0.994 57.396 56.400 0.003 0.000 0.821 388 E CB -0.058 29.643 29.700 0.003 0.000 0.777 388 E HN 0.501 nan 8.360 nan 0.000 0.460 389 M N 1.601 121.205 119.600 0.008 0.000 2.073 389 M HA -0.208 4.272 4.480 0.000 0.000 0.258 389 M C 1.831 178.139 176.300 0.013 0.000 1.070 389 M CA 1.741 57.047 55.300 0.010 0.000 1.103 389 M CB -0.133 32.474 32.600 0.011 0.000 1.321 389 M HN -0.113 nan 8.290 nan 0.000 0.405 390 K N -0.299 120.109 120.400 0.014 0.000 1.987 390 K HA -0.262 4.058 4.320 0.000 0.000 0.216 390 K C 1.994 178.603 176.600 0.015 0.000 1.051 390 K CA 2.239 58.536 56.287 0.017 0.000 0.942 390 K CB -0.633 31.877 32.500 0.017 0.000 0.722 390 K HN 0.547 nan 8.250 nan 0.000 0.444 391 E N 1.693 121.900 120.200 0.010 0.000 2.051 391 E HA -0.240 4.110 4.350 0.000 0.000 0.192 391 E C 1.954 178.560 176.600 0.011 0.000 0.991 391 E CA 1.941 58.346 56.400 0.009 0.000 0.799 391 E CB -0.123 29.580 29.700 0.004 0.000 0.748 391 E HN 0.123 nan 8.360 nan 0.000 0.449 392 K N 0.853 121.259 120.400 0.010 0.000 2.026 392 K HA -0.185 4.135 4.320 0.000 0.000 0.208 392 K C 2.179 178.789 176.600 0.016 0.000 1.048 392 K CA 2.022 58.316 56.287 0.011 0.000 0.929 392 K CB -0.301 32.204 32.500 0.009 0.000 0.713 392 K HN 0.152 nan 8.250 nan 0.000 0.439 393 K N -0.105 120.305 120.400 0.017 0.000 2.032 393 K HA -0.158 4.162 4.320 0.000 0.000 0.209 393 K C 1.937 178.555 176.600 0.030 0.000 1.048 393 K CA 1.600 57.900 56.287 0.022 0.000 0.927 393 K CB -0.445 32.069 32.500 0.022 0.000 0.712 393 K HN 0.225 nan 8.250 nan 0.000 0.441 394 A N 1.273 124.110 122.820 0.028 0.000 1.883 394 A HA -0.197 4.123 4.320 0.000 0.000 0.217 394 A C 2.161 179.767 177.584 0.036 0.000 1.186 394 A CA 1.805 53.861 52.037 0.032 0.000 0.624 394 A CB -0.595 18.418 19.000 0.022 0.000 0.822 394 A HN 0.386 nan 8.150 nan 0.000 0.444 395 R N -0.711 119.805 120.500 0.027 0.000 2.073 395 R HA -0.106 4.234 4.340 0.000 0.000 0.234 395 R C 2.055 178.378 176.300 0.038 0.000 1.134 395 R CA 1.580 57.697 56.100 0.028 0.000 0.952 395 R CB -0.637 29.674 30.300 0.018 0.000 0.850 395 R HN 0.420 nan 8.270 nan 0.000 0.433 396 V N 1.479 121.413 119.914 0.034 0.000 2.392 396 V HA -0.243 3.877 4.120 0.000 0.000 0.249 396 V C 2.184 178.309 176.094 0.052 0.000 1.059 396 V CA 1.766 64.086 62.300 0.034 0.000 1.051 396 V CB -0.508 31.329 31.823 0.023 0.000 0.658 396 V HN 0.337 nan 8.190 nan 0.000 0.455 397 E N 0.069 120.312 120.200 0.072 0.000 2.051 397 E HA -0.258 4.092 4.350 0.000 0.000 0.192 397 E C 2.009 178.757 176.600 0.247 0.000 0.991 397 E CA 1.673 58.151 56.400 0.130 0.000 0.799 397 E CB -0.291 29.492 29.700 0.137 0.000 0.748 397 E HN 0.632 nan 8.360 nan 0.000 0.449 398 D N 0.447 120.941 120.400 0.157 0.000 2.106 398 D HA -0.167 4.473 4.640 0.000 0.000 0.191 398 D C 1.863 178.245 176.300 0.136 0.000 0.997 398 D CA 1.910 55.983 54.000 0.122 0.000 0.834 398 D CB -0.122 40.709 40.800 0.051 0.000 0.956 398 D HN 0.179 nan 8.370 nan 0.000 0.448 399 A N 0.350 123.224 122.820 0.089 0.000 1.898 399 A HA -0.110 4.210 4.320 0.000 0.000 0.216 399 A C 2.189 179.811 177.584 0.063 0.000 1.181 399 A CA 0.726 52.801 52.037 0.064 0.000 0.620 399 A CB -0.788 18.235 19.000 0.039 0.000 0.819 399 A HN 0.315 nan 8.150 nan 0.000 0.442 400 L N -0.643 120.609 121.223 0.049 0.000 2.089 400 L HA -0.282 4.058 4.340 0.000 0.000 0.213 400 L C 2.363 179.209 176.870 -0.040 0.000 1.079 400 L CA 2.668 57.499 54.840 -0.015 0.000 0.758 400 L CB -1.010 41.013 42.059 -0.060 0.000 0.891 400 L HN 0.582 nan 8.230 nan 0.000 0.433 401 H N -1.049 118.029 119.070 0.014 0.000 2.333 401 H HA -0.031 4.525 4.556 0.000 0.000 0.302 401 H C 2.206 177.544 175.328 0.017 0.000 1.075 401 H CA 1.586 57.644 56.048 0.016 0.000 1.348 401 H CB -0.036 29.737 29.762 0.018 0.000 1.393 401 H HN 0.439 nan 8.280 nan 0.000 0.509 402 A N 0.292 123.204 122.820 0.154 0.000 1.902 402 A HA -0.220 4.100 4.320 0.000 0.000 0.217 402 A C 2.466 180.084 177.584 0.057 0.000 1.181 402 A CA 2.153 54.244 52.037 0.090 0.000 0.623 402 A CB -1.152 17.888 19.000 0.067 0.000 0.818 402 A HN 0.623 nan 8.150 nan 0.000 0.443 403 T N -1.447 113.132 114.554 0.042 0.000 2.652 403 T HA -0.213 4.137 4.350 0.000 0.000 0.267 403 T C 1.911 176.623 174.700 0.020 0.000 1.039 403 T CA 1.249 63.363 62.100 0.023 0.000 1.153 403 T CB -0.505 68.370 68.868 0.012 0.000 0.863 403 T HN 0.470 nan 8.240 nan 0.000 0.428 404 R N 1.548 122.056 120.500 0.014 0.000 2.170 404 R HA 0.040 4.380 4.340 0.000 0.000 0.242 404 R C 2.753 179.069 176.300 0.028 0.000 1.145 404 R CA 1.293 57.399 56.100 0.010 0.000 0.984 404 R CB -0.732 29.562 30.300 -0.010 0.000 0.869 404 R HN 0.623 nan 8.270 nan 0.000 0.455 405 A N 0.760 123.606 122.820 0.044 0.000 1.935 405 A HA 0.116 4.436 4.320 0.000 0.000 0.214 405 A C 2.324 179.928 177.584 0.033 0.000 1.178 405 A CA 1.025 53.090 52.037 0.047 0.000 0.640 405 A CB -0.229 18.808 19.000 0.062 0.000 0.825 405 A HN 0.310 nan 8.150 nan 0.000 0.447 406 A N -0.375 122.463 122.820 0.029 0.000 1.933 406 A HA 0.011 4.332 4.320 0.000 0.000 0.218 406 A C 2.171 179.766 177.584 0.017 0.000 1.175 406 A CA 1.745 53.795 52.037 0.022 0.000 0.628 406 A CB -0.814 18.198 19.000 0.020 0.000 0.814 406 A HN 0.337 nan 8.150 nan 0.000 0.444 407 V N 1.052 120.976 119.914 0.016 0.000 2.358 407 V HA -0.256 3.864 4.120 0.000 0.000 0.246 407 V C 2.519 178.620 176.094 0.011 0.000 1.047 407 V CA 2.291 64.597 62.300 0.011 0.000 1.035 407 V CB -0.811 31.016 31.823 0.007 0.000 0.658 407 V HN 0.916 nan 8.190 nan 0.000 0.452 408 E N -0.154 120.054 120.200 0.015 0.000 2.250 408 E HA -0.131 4.219 4.350 0.000 0.000 0.192 408 E C 1.787 178.396 176.600 0.015 0.000 0.986 408 E CA 1.096 57.505 56.400 0.014 0.000 0.849 408 E CB 0.028 29.738 29.700 0.017 0.000 0.797 408 E HN 0.641 nan 8.360 nan 0.000 0.482 409 E N 0.126 120.336 120.200 0.017 0.000 2.606 409 E HA 0.219 4.569 4.350 0.000 0.000 0.224 409 E C 0.211 176.819 176.600 0.013 0.000 0.930 409 E CA 0.361 56.770 56.400 0.015 0.000 1.125 409 E CB 1.139 30.850 29.700 0.017 0.000 1.123 409 E HN 0.339 nan 8.360 nan 0.000 0.522 410 G N 0.285 109.094 108.800 0.014 0.000 2.660 410 G HA2 -0.173 3.787 3.960 0.000 0.000 0.247 410 G HA3 -0.173 3.787 3.960 0.000 0.000 0.247 410 G C -0.544 174.365 174.900 0.015 0.000 1.328 410 G CA -0.527 44.581 45.100 0.013 0.000 0.884 410 G HN 0.613 nan 8.290 nan 0.000 0.531 411 V N -2.608 117.314 119.914 0.014 0.000 2.962 411 V HA 0.976 5.096 4.120 0.000 0.000 0.313 411 V C 0.678 176.781 176.094 0.016 0.000 1.099 411 V CA 0.006 62.316 62.300 0.015 0.000 0.971 411 V CB 1.104 32.935 31.823 0.015 0.000 1.028 411 V HN 2.426 nan 8.190 nan 0.000 0.430 412 V N -0.689 119.235 119.914 0.017 0.000 3.156 412 V HA 1.034 5.154 4.120 0.000 0.000 0.311 412 V C 0.349 176.455 176.094 0.020 0.000 1.208 412 V CA -0.675 61.636 62.300 0.019 0.000 1.063 412 V CB 1.494 33.328 31.823 0.018 0.000 1.098 412 V HN 1.881 nan 8.190 nan 0.000 0.452 413 A N 0.654 123.488 122.820 0.024 0.000 2.409 413 A HA 0.744 5.064 4.320 0.000 0.000 0.267 413 A C 0.747 178.345 177.584 0.023 0.000 1.127 413 A CA 0.406 52.458 52.037 0.025 0.000 0.795 413 A CB -0.285 18.735 19.000 0.034 0.000 1.061 413 A HN 1.878 nan 8.150 nan 0.000 0.502 414 G N 0.805 109.615 108.800 0.018 0.000 2.516 414 G HA2 0.489 4.450 3.960 0.000 0.000 0.276 414 G HA3 0.489 4.450 3.960 0.000 0.000 0.276 414 G C 1.169 176.081 174.900 0.021 0.000 1.390 414 G CA 0.021 45.130 45.100 0.017 0.000 1.050 414 G HN 2.214 nan 8.290 nan 0.000 0.519 415 G N -2.247 106.566 108.800 0.021 0.000 2.166 415 G HA2 0.196 4.156 3.960 0.000 0.000 0.260 415 G HA3 0.196 4.156 3.960 0.000 0.000 0.260 415 G C 1.494 176.419 174.900 0.042 0.000 0.986 415 G CA 1.147 46.268 45.100 0.036 0.000 0.683 415 G HN 2.517 nan 8.290 nan 0.000 0.527 416 G N -2.140 106.679 108.800 0.033 0.000 2.198 416 G HA2 -0.074 3.887 3.960 0.000 0.000 0.260 416 G HA3 -0.074 3.887 3.960 0.000 0.000 0.260 416 G C 1.635 176.556 174.900 0.035 0.000 1.025 416 G CA 1.633 46.752 45.100 0.031 0.000 0.769 416 G HN 2.015 nan 8.290 nan 0.000 0.507 417 V N -0.052 119.885 119.914 0.039 0.000 2.283 417 V HA 0.174 4.294 4.120 0.000 0.000 0.243 417 V C 2.986 179.104 176.094 0.040 0.000 1.039 417 V CA 2.654 64.981 62.300 0.045 0.000 1.016 417 V CB -0.684 31.170 31.823 0.050 0.000 0.650 417 V HN 1.481 nan 8.190 nan 0.000 0.449 418 A N 0.205 123.045 122.820 0.034 0.000 1.896 418 A HA -0.283 4.037 4.320 0.000 0.000 0.220 418 A C 2.182 179.781 177.584 0.025 0.000 1.206 418 A CA 2.696 54.750 52.037 0.028 0.000 0.647 418 A CB -1.068 17.946 19.000 0.023 0.000 0.828 418 A HN 0.562 nan 8.150 nan 0.000 0.455 419 L N -1.031 120.205 121.223 0.023 0.000 2.046 419 L HA -0.100 4.240 4.340 0.000 0.000 0.208 419 L C 2.390 179.272 176.870 0.021 0.000 1.077 419 L CA 1.785 56.636 54.840 0.019 0.000 0.747 419 L CB -0.681 41.388 42.059 0.017 0.000 0.896 419 L HN 0.485 nan 8.230 nan 0.000 0.432 420 I N -1.440 119.146 120.570 0.027 0.000 2.361 420 I HA -0.301 3.869 4.170 0.000 0.000 0.251 420 I C 2.486 178.621 176.117 0.030 0.000 1.133 420 I CA 0.837 62.154 61.300 0.029 0.000 1.413 420 I CB -0.094 37.928 38.000 0.036 0.000 1.073 420 I HN 0.183 nan 8.210 nan 0.000 0.424 421 R N -0.043 120.476 120.500 0.033 0.000 2.062 421 R HA -0.077 4.263 4.340 0.000 0.000 0.229 421 R C 2.314 178.627 176.300 0.023 0.000 1.128 421 R CA 1.734 57.853 56.100 0.032 0.000 0.960 421 R CB -1.326 28.995 30.300 0.036 0.000 0.855 421 R HN 0.434 nan 8.270 nan 0.000 0.432 422 V N -0.215 119.710 119.914 0.019 0.000 2.626 422 V HA -0.046 4.074 4.120 0.000 0.000 0.252 422 V C 1.939 178.039 176.094 0.011 0.000 1.067 422 V CA 1.924 64.232 62.300 0.013 0.000 1.081 422 V CB -0.691 31.137 31.823 0.009 0.000 0.686 422 V HN 0.219 nan 8.190 nan 0.000 0.468 423 A N 1.357 124.184 122.820 0.012 0.000 1.972 423 A HA -0.135 4.185 4.320 0.000 0.000 0.219 423 A C 2.551 180.141 177.584 0.010 0.000 1.169 423 A CA 2.341 54.385 52.037 0.011 0.000 0.635 423 A CB -0.908 18.100 19.000 0.012 0.000 0.810 423 A HN 1.022 nan 8.150 nan 0.000 0.446 424 S N -0.811 114.897 115.700 0.013 0.000 2.470 424 S HA 0.006 4.476 4.470 0.000 0.000 0.225 424 S C 1.686 176.291 174.600 0.009 0.000 1.006 424 S CA 1.078 59.284 58.200 0.011 0.000 0.934 424 S CB -0.133 63.075 63.200 0.013 0.000 0.778 424 S HN 0.522 nan 8.310 nan 0.000 0.517 425 K N 0.912 121.318 120.400 0.009 0.000 2.211 425 K HA 0.229 4.549 4.320 0.000 0.000 0.203 425 K C 1.020 177.623 176.600 0.005 0.000 1.050 425 K CA 0.831 57.123 56.287 0.007 0.000 0.945 425 K CB -0.206 32.298 32.500 0.008 0.000 0.732 425 K HN 0.421 nan 8.250 nan 0.000 0.451 426 L N -0.474 120.752 121.223 0.005 0.000 2.818 426 L HA 0.272 4.612 4.340 0.000 0.000 0.243 426 L C 1.528 178.399 176.870 0.003 0.000 1.185 426 L CA -0.318 54.524 54.840 0.003 0.000 0.988 426 L CB 0.294 42.355 42.059 0.003 0.000 1.292 426 L HN 0.029 nan 8.230 nan 0.000 0.519 427 A N 0.015 122.837 122.820 0.004 0.000 2.084 427 A HA -0.195 4.126 4.320 0.000 0.000 0.221 427 A C 1.471 179.056 177.584 0.002 0.000 1.161 427 A CA 1.741 53.780 52.037 0.003 0.000 0.653 427 A CB -0.208 18.793 19.000 0.003 0.000 0.802 427 A HN 0.365 nan 8.150 nan 0.000 0.457 428 D N -1.425 118.976 120.400 0.002 0.000 2.395 428 D HA 0.216 4.856 4.640 0.000 0.000 0.213 428 D C -0.199 176.102 176.300 0.001 0.000 1.110 428 D CA -0.288 53.713 54.000 0.001 0.000 0.835 428 D CB 0.111 40.911 40.800 0.001 0.000 0.965 428 D HN 0.283 nan 8.370 nan 0.000 0.505 429 L N 1.752 122.976 121.223 0.001 0.000 2.410 429 L HA 0.204 4.544 4.340 0.000 0.000 0.273 429 L C 0.259 177.130 176.870 0.001 0.000 1.152 429 L CA 0.442 55.283 54.840 0.001 0.000 0.855 429 L CB 0.166 42.225 42.059 0.001 0.000 1.129 429 L HN -0.193 nan 8.230 nan 0.000 0.463 430 R N 2.851 123.352 120.500 0.001 0.000 2.888 430 R HA 0.746 5.086 4.340 0.000 0.000 0.264 430 R C -0.334 175.967 176.300 0.001 0.000 1.045 430 R CA -0.562 55.538 56.100 0.001 0.000 0.962 430 R CB 1.566 31.867 30.300 0.001 0.000 1.210 430 R HN 0.783 nan 8.270 nan 0.000 0.479 431 G N -0.409 108.392 108.800 0.002 0.000 3.107 431 G HA2 0.196 4.157 3.960 0.000 0.000 0.232 431 G HA3 0.196 4.157 3.960 0.000 0.000 0.232 431 G C 0.080 174.981 174.900 0.002 0.000 1.339 431 G CA -0.342 44.759 45.100 0.002 0.000 1.033 431 G HN 0.442 nan 8.290 nan 0.000 0.567 432 Q N -0.193 119.609 119.800 0.002 0.000 2.291 432 Q HA 0.036 4.376 4.340 0.000 0.000 0.205 432 Q C 0.500 176.501 176.000 0.002 0.000 0.970 432 Q CA 1.009 56.814 55.803 0.002 0.000 0.876 432 Q CB -0.014 28.725 28.738 0.003 0.000 0.935 432 Q HN 0.584 nan 8.270 nan 0.000 0.455 433 N N -1.758 116.944 118.700 0.002 0.000 3.046 433 N HA -0.029 4.711 4.740 0.000 0.000 0.243 433 N C -0.046 175.465 175.510 0.002 0.000 1.452 433 N CA -0.279 52.772 53.050 0.002 0.000 0.882 433 N CB 1.143 39.631 38.487 0.003 0.000 1.425 433 N HN -0.213 nan 8.380 nan 0.000 0.517 434 E N 0.462 120.663 120.200 0.002 0.000 2.085 434 E HA -0.152 4.199 4.350 0.000 0.000 0.194 434 E C 0.511 177.113 176.600 0.003 0.000 0.994 434 E CA 1.898 58.300 56.400 0.002 0.000 0.801 434 E CB -0.236 29.465 29.700 0.002 0.000 0.743 434 E HN 0.568 nan 8.360 nan 0.000 0.453 435 D N 0.202 120.604 120.400 0.003 0.000 2.104 435 D HA -0.182 4.458 4.640 0.000 0.000 0.194 435 D C 1.922 178.225 176.300 0.004 0.000 0.994 435 D CA 1.202 55.204 54.000 0.004 0.000 0.830 435 D CB -0.361 40.442 40.800 0.005 0.000 0.959 435 D HN 0.352 nan 8.370 nan 0.000 0.452 436 Q N -0.057 119.745 119.800 0.004 0.000 2.197 436 Q HA -0.162 4.178 4.340 0.000 0.000 0.207 436 Q C 1.702 177.704 176.000 0.003 0.000 0.984 436 Q CA 0.950 56.756 55.803 0.004 0.000 0.869 436 Q CB -0.035 28.705 28.738 0.004 0.000 0.906 436 Q HN 0.278 nan 8.270 nan 0.000 0.426 437 N N -0.328 118.373 118.700 0.003 0.000 2.135 437 N HA -0.103 4.637 4.740 0.000 0.000 0.186 437 N C 1.840 177.352 175.510 0.003 0.000 1.027 437 N CA 0.917 53.968 53.050 0.003 0.000 0.849 437 N CB -0.392 38.096 38.487 0.002 0.000 1.002 437 N HN 0.024 nan 8.380 nan 0.000 0.425 438 V N 1.004 120.920 119.914 0.003 0.000 2.332 438 V HA -0.183 3.937 4.120 0.000 0.000 0.248 438 V C 2.419 178.516 176.094 0.004 0.000 1.055 438 V CA 2.073 64.375 62.300 0.004 0.000 1.038 438 V CB -1.336 30.490 31.823 0.004 0.000 0.651 438 V HN 0.358 nan 8.190 nan 0.000 0.450 439 G N -0.099 108.704 108.800 0.005 0.000 2.446 439 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 439 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 439 G C 1.584 176.486 174.900 0.005 0.000 1.168 439 G CA 1.220 46.323 45.100 0.005 0.000 0.771 439 G HN 0.495 nan 8.290 nan 0.000 0.551 440 I N 0.045 120.617 120.570 0.004 0.000 2.179 440 I HA -0.140 4.030 4.170 0.000 0.000 0.242 440 I C 2.773 178.892 176.117 0.004 0.000 1.088 440 I CA 1.254 62.556 61.300 0.003 0.000 1.357 440 I CB -0.092 37.909 38.000 0.002 0.000 1.051 440 I HN 0.026 nan 8.210 nan 0.000 0.409 441 K N 0.458 120.860 120.400 0.004 0.000 2.147 441 K HA -0.094 4.226 4.320 0.000 0.000 0.205 441 K C 1.935 178.538 176.600 0.005 0.000 1.049 441 K CA 0.874 57.163 56.287 0.004 0.000 0.936 441 K CB -0.506 31.996 32.500 0.003 0.000 0.722 441 K HN 0.081 nan 8.250 nan 0.000 0.446 442 V N 0.525 120.442 119.914 0.005 0.000 2.287 442 V HA -0.319 3.801 4.120 0.000 0.000 0.248 442 V C 2.151 178.249 176.094 0.007 0.000 1.053 442 V CA 2.200 64.503 62.300 0.006 0.000 1.027 442 V CB -0.659 31.168 31.823 0.007 0.000 0.646 442 V HN 0.426 nan 8.190 nan 0.000 0.447 443 A N -0.608 122.215 122.820 0.006 0.000 1.898 443 A HA -0.103 4.217 4.320 0.000 0.000 0.216 443 A C 2.148 179.736 177.584 0.006 0.000 1.181 443 A CA 1.554 53.595 52.037 0.006 0.000 0.620 443 A CB -0.487 18.516 19.000 0.004 0.000 0.819 443 A HN 0.515 nan 8.150 nan 0.000 0.442 444 L N -1.213 120.013 121.223 0.005 0.000 2.079 444 L HA -0.208 4.132 4.340 0.000 0.000 0.210 444 L C 2.824 179.698 176.870 0.007 0.000 1.081 444 L CA 1.728 56.572 54.840 0.006 0.000 0.752 444 L CB -0.549 41.513 42.059 0.006 0.000 0.896 444 L HN 0.380 nan 8.230 nan 0.000 0.433 445 R N -0.115 120.390 120.500 0.007 0.000 2.092 445 R HA -0.084 4.256 4.340 0.000 0.000 0.231 445 R C 2.426 178.731 176.300 0.008 0.000 1.119 445 R CA 1.173 57.278 56.100 0.007 0.000 0.970 445 R CB -0.223 30.081 30.300 0.006 0.000 0.864 445 R HN 0.354 nan 8.270 nan 0.000 0.440 446 A N 0.420 123.245 122.820 0.009 0.000 1.969 446 A HA -0.160 4.160 4.320 0.000 0.000 0.218 446 A C 2.014 179.605 177.584 0.011 0.000 1.169 446 A CA 1.113 53.157 52.037 0.010 0.000 0.635 446 A CB -0.345 18.662 19.000 0.011 0.000 0.810 446 A HN 0.261 nan 8.150 nan 0.000 0.445 447 M N -0.417 119.190 119.600 0.011 0.000 2.435 447 M HA -0.157 4.323 4.480 0.000 0.000 0.262 447 M C 1.403 177.711 176.300 0.014 0.000 1.065 447 M CA 1.153 56.460 55.300 0.012 0.000 1.076 447 M CB -0.185 32.422 32.600 0.011 0.000 1.403 447 M HN 0.470 nan 8.290 nan 0.000 0.454 448 E N -0.550 119.658 120.200 0.013 0.000 2.481 448 E HA -0.003 4.347 4.350 0.000 0.000 0.195 448 E C 1.912 178.520 176.600 0.013 0.000 1.047 448 E CA 0.394 56.803 56.400 0.014 0.000 0.867 448 E CB 0.088 29.795 29.700 0.011 0.000 0.858 448 E HN 0.514 nan 8.360 nan 0.000 0.513 449 A N 2.344 125.171 122.820 0.013 0.000 1.858 449 A HA -0.112 4.208 4.320 0.000 0.000 0.216 449 A C -0.300 177.292 177.584 0.015 0.000 1.190 449 A CA 1.122 53.166 52.037 0.012 0.000 0.617 449 A CB -1.432 17.576 19.000 0.013 0.000 0.827 449 A HN 0.113 nan 8.150 nan 0.000 0.443 450 P HA -0.169 nan 4.420 nan 0.000 0.216 450 P C 1.768 179.082 177.300 0.023 0.000 1.153 450 P CA 1.018 64.130 63.100 0.020 0.000 0.858 450 P CB -0.111 31.602 31.700 0.022 0.000 0.789 451 L N -1.099 120.140 121.223 0.025 0.000 2.046 451 L HA -0.148 4.192 4.340 0.000 0.000 0.208 451 L C 2.476 179.357 176.870 0.019 0.000 1.077 451 L CA 1.641 56.500 54.840 0.031 0.000 0.747 451 L CB -0.212 41.867 42.059 0.034 0.000 0.896 451 L HN -0.210 nan 8.230 nan 0.000 0.432 452 R N -0.942 119.563 120.500 0.010 0.000 2.075 452 R HA -0.150 4.190 4.340 0.000 0.000 0.232 452 R C 2.389 178.690 176.300 0.002 0.000 1.126 452 R CA 1.305 57.404 56.100 -0.000 0.000 0.963 452 R CB -0.175 30.125 30.300 -0.000 0.000 0.858 452 R HN 0.381 nan 8.270 nan 0.000 0.435 453 Q N 0.358 120.164 119.800 0.009 0.000 2.119 453 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 453 Q C 2.121 178.131 176.000 0.016 0.000 0.972 453 Q CA 1.270 57.079 55.803 0.011 0.000 0.847 453 Q CB -0.021 28.724 28.738 0.012 0.000 0.903 453 Q HN 0.402 nan 8.270 nan 0.000 0.433 454 I N -0.262 120.322 120.570 0.024 0.000 2.208 454 I HA -0.270 3.900 4.170 0.000 0.000 0.245 454 I C 2.172 178.317 176.117 0.046 0.000 1.097 454 I CA 0.840 62.162 61.300 0.037 0.000 1.363 454 I CB -0.117 37.913 38.000 0.050 0.000 1.051 454 I HN -0.017 nan 8.210 nan 0.000 0.413 455 V N 0.139 120.073 119.914 0.033 0.000 2.453 455 V HA -0.228 3.892 4.120 0.000 0.000 0.247 455 V C 2.263 178.359 176.094 0.004 0.000 1.048 455 V CA 1.115 63.422 62.300 0.012 0.000 1.049 455 V CB -0.348 31.433 31.823 -0.070 0.000 0.672 455 V HN 0.307 nan 8.190 nan 0.000 0.457 456 L N 0.762 121.985 121.223 -0.000 0.000 2.083 456 L HA -0.140 4.200 4.340 0.000 0.000 0.209 456 L C 2.009 178.883 176.870 0.007 0.000 1.083 456 L CA 1.882 56.722 54.840 -0.000 0.000 0.752 456 L CB -1.337 40.722 42.059 -0.000 0.000 0.899 456 L HN 0.422 nan 8.230 nan 0.000 0.433 457 N N -2.121 116.586 118.700 0.012 0.000 2.520 457 N HA -0.159 4.581 4.740 0.000 0.000 0.185 457 N C 1.415 176.935 175.510 0.017 0.000 1.068 457 N CA 0.939 53.997 53.050 0.013 0.000 0.911 457 N CB -0.089 38.406 38.487 0.014 0.000 0.961 457 N HN 0.375 nan 8.380 nan 0.000 0.446 458 C N -0.242 119.074 119.300 0.027 0.000 2.697 458 C HA 0.255 4.716 4.460 0.000 0.000 0.267 458 C C 1.714 176.718 174.990 0.023 0.000 1.278 458 C CA -0.014 59.023 59.018 0.033 0.000 1.708 458 C CB -0.899 26.883 27.740 0.070 0.000 1.860 458 C HN 0.625 nan 8.230 nan 0.000 0.589 459 G N 1.556 110.364 108.800 0.013 0.000 2.153 459 G HA2 -0.221 3.740 3.960 0.000 0.000 0.252 459 G HA3 -0.221 3.740 3.960 0.000 0.000 0.252 459 G C -0.272 174.631 174.900 0.004 0.000 0.994 459 G CA 0.382 45.486 45.100 0.007 0.000 0.698 459 G HN 0.622 nan 8.290 nan 0.000 0.521 460 E N 0.026 120.226 120.200 -0.001 0.000 2.281 460 E HA 0.484 4.834 4.350 0.000 0.000 0.257 460 E C -0.020 176.558 176.600 -0.036 0.000 0.971 460 E CA -0.878 55.510 56.400 -0.019 0.000 0.839 460 E CB 0.845 30.527 29.700 -0.031 0.000 1.238 460 E HN 0.429 nan 8.360 nan 0.000 0.412 461 E N 1.719 121.892 120.200 -0.045 0.000 2.166 461 E HA 0.068 4.418 4.350 0.000 0.000 0.279 461 E C -2.074 174.489 176.600 -0.061 0.000 1.095 461 E CA -1.542 54.833 56.400 -0.040 0.000 0.888 461 E CB 0.722 30.406 29.700 -0.027 0.000 1.041 461 E HN 0.238 nan 8.360 nan 0.000 0.414 462 P HA -0.138 nan 4.420 nan 0.000 0.219 462 P C 1.222 178.496 177.300 -0.043 0.000 1.150 462 P CA 1.003 64.073 63.100 -0.050 0.000 0.814 462 P CB 0.244 31.928 31.700 -0.027 0.000 0.787 463 S N -2.011 113.670 115.700 -0.031 0.000 2.528 463 S HA 0.031 4.501 4.470 0.000 0.000 0.219 463 S C 1.810 176.396 174.600 -0.023 0.000 0.985 463 S CA 0.204 58.391 58.200 -0.021 0.000 0.914 463 S CB -1.136 62.056 63.200 -0.013 0.000 0.776 463 S HN -0.059 nan 8.310 nan 0.000 0.526 464 V N 1.193 121.088 119.914 -0.031 0.000 2.426 464 V HA -0.018 4.102 4.120 0.000 0.000 0.242 464 V C 2.466 178.544 176.094 -0.026 0.000 1.036 464 V CA 1.030 63.316 62.300 -0.024 0.000 1.044 464 V CB -0.223 31.590 31.823 -0.017 0.000 0.688 464 V HN 0.400 nan 8.190 nan 0.000 0.462 465 V N 0.426 120.297 119.914 -0.072 0.000 2.261 465 V HA -0.252 3.868 4.120 0.000 0.000 0.246 465 V C 2.756 178.836 176.094 -0.023 0.000 1.047 465 V CA 2.123 64.370 62.300 -0.089 0.000 1.015 465 V CB -1.132 30.472 31.823 -0.365 0.000 0.642 465 V HN 0.550 nan 8.190 nan 0.000 0.446 466 A N 0.274 123.075 122.820 -0.032 0.000 1.903 466 A HA -0.340 3.980 4.320 0.000 0.000 0.219 466 A C 2.034 179.620 177.584 0.004 0.000 1.191 466 A CA 2.589 54.624 52.037 -0.003 0.000 0.638 466 A CB -0.942 18.055 19.000 -0.005 0.000 0.823 466 A HN 0.602 nan 8.150 nan 0.000 0.451 467 N N -0.464 118.232 118.700 -0.008 0.000 2.036 467 N HA -0.157 4.583 4.740 0.000 0.000 0.195 467 N C 2.045 177.546 175.510 -0.016 0.000 1.037 467 N CA 2.578 55.622 53.050 -0.010 0.000 0.855 467 N CB -0.715 37.763 38.487 -0.015 0.000 1.033 467 N HN 0.731 nan 8.380 nan 0.000 0.423 468 T N -2.108 112.419 114.554 -0.046 0.000 2.857 468 T HA -0.004 4.346 4.350 0.000 0.000 0.266 468 T C 2.029 176.731 174.700 0.003 0.000 1.048 468 T CA 1.040 63.081 62.100 -0.098 0.000 1.139 468 T CB -0.704 67.975 68.868 -0.314 0.000 0.874 468 T HN -0.063 nan 8.240 nan 0.000 0.455 469 V N 1.877 121.803 119.914 0.020 0.000 2.343 469 V HA -0.125 3.995 4.120 0.000 0.000 0.247 469 V C 2.823 178.998 176.094 0.136 0.000 1.051 469 V CA 1.834 64.194 62.300 0.101 0.000 1.036 469 V CB -0.594 31.275 31.823 0.077 0.000 0.654 469 V HN 0.515 nan 8.190 nan 0.000 0.451 470 K N 0.230 120.672 120.400 0.070 0.000 2.209 470 K HA -0.085 4.235 4.320 0.000 0.000 0.204 470 K C 2.102 178.730 176.600 0.046 0.000 1.048 470 K CA 1.228 57.547 56.287 0.053 0.000 0.940 470 K CB -0.481 32.035 32.500 0.027 0.000 0.729 470 K HN 0.573 nan 8.250 nan 0.000 0.451 471 G N 0.830 109.653 108.800 0.039 0.000 2.598 471 G HA2 -0.067 3.893 3.960 0.000 0.000 0.215 471 G HA3 -0.067 3.893 3.960 0.000 0.000 0.215 471 G C 0.716 175.597 174.900 -0.030 0.000 1.131 471 G CA 0.581 45.681 45.100 -0.001 0.000 0.785 471 G HN 0.350 nan 8.290 nan 0.000 0.539 472 G N -0.926 107.891 108.800 0.029 0.000 2.641 472 G HA2 0.532 4.492 3.960 0.000 0.000 0.239 472 G HA3 0.532 4.492 3.960 0.000 0.000 0.239 472 G C -1.162 173.739 174.900 0.002 0.000 1.402 472 G CA -0.459 44.590 45.100 -0.085 0.000 1.046 472 G HN 0.112 nan 8.290 nan 0.000 0.565 473 D N -1.980 118.427 120.400 0.012 0.000 2.596 473 D HA 0.493 5.133 4.640 0.000 0.000 0.234 473 D C 0.902 177.247 176.300 0.076 0.000 1.181 473 D CA 0.546 54.564 54.000 0.029 0.000 0.856 473 D CB 1.677 42.468 40.800 -0.015 0.000 1.498 473 D HN 0.849 nan 8.370 nan 0.000 0.446 474 G N 1.762 110.597 108.800 0.058 0.000 2.690 474 G HA2 -0.388 3.572 3.960 0.000 0.000 0.334 474 G HA3 -0.388 3.572 3.960 0.000 0.000 0.334 474 G C 0.378 175.331 174.900 0.089 0.000 1.250 474 G CA 0.752 45.888 45.100 0.061 0.000 0.994 474 G HN 0.655 nan 8.290 nan 0.000 0.549 475 N N -0.149 118.611 118.700 0.100 0.000 2.279 475 N HA 0.284 5.024 4.740 0.000 0.000 0.226 475 N C -0.112 175.491 175.510 0.155 0.000 1.126 475 N CA -0.308 52.803 53.050 0.102 0.000 0.846 475 N CB 0.389 38.919 38.487 0.072 0.000 1.050 475 N HN 0.434 nan 8.380 nan 0.000 0.502 476 Y N 1.749 122.077 120.300 0.046 0.000 2.526 476 Y HA 0.332 4.882 4.550 0.000 0.000 0.330 476 Y C 0.649 176.608 175.900 0.099 0.000 1.156 476 Y CA 0.217 58.358 58.100 0.068 0.000 1.419 476 Y CB 0.269 38.757 38.460 0.046 0.000 1.250 476 Y HN 0.042 nan 8.280 nan 0.000 0.540 477 G N 4.058 112.714 108.800 -0.240 0.000 2.600 477 G HA2 0.265 4.225 3.960 0.000 0.000 0.293 477 G HA3 0.265 4.225 3.960 0.000 0.000 0.293 477 G C -2.460 172.401 174.900 -0.066 0.000 1.408 477 G CA -0.964 44.061 45.100 -0.125 0.000 0.782 477 G HN 0.503 nan 8.290 nan 0.000 0.482 478 Y N 1.494 121.738 120.300 -0.094 0.000 2.327 478 Y HA 0.506 5.056 4.550 0.000 0.000 0.336 478 Y C 0.281 176.083 175.900 -0.164 0.000 1.035 478 Y CA -1.262 56.735 58.100 -0.171 0.000 1.165 478 Y CB 1.329 39.707 38.460 -0.137 0.000 1.181 478 Y HN 0.406 nan 8.280 nan 0.000 0.494 479 N N 4.953 123.237 118.700 -0.695 0.000 2.602 479 N HA 0.159 4.899 4.740 0.000 0.000 0.238 479 N C 0.541 175.516 175.510 -0.891 0.000 1.084 479 N CA 0.535 53.236 53.050 -0.582 0.000 0.952 479 N CB 0.963 39.219 38.487 -0.384 0.000 1.244 479 N HN 0.902 nan 8.380 nan 0.000 0.512 480 A N 3.592 126.076 122.820 -0.559 0.000 1.978 480 A HA -0.129 4.191 4.320 0.000 0.000 0.220 480 A C 2.059 179.507 177.584 -0.228 0.000 1.170 480 A CA 1.882 53.739 52.037 -0.300 0.000 0.636 480 A CB -0.523 18.481 19.000 0.007 0.000 0.810 480 A HN 0.671 nan 8.150 nan 0.000 0.448 481 A N -0.706 121.993 122.820 -0.201 0.000 1.930 481 A HA -0.011 4.309 4.320 0.000 0.000 0.217 481 A C 2.205 179.697 177.584 -0.153 0.000 1.175 481 A CA 2.181 54.137 52.037 -0.136 0.000 0.627 481 A CB -0.824 18.116 19.000 -0.100 0.000 0.815 481 A HN 0.843 nan 8.150 nan 0.000 0.443 482 T N -2.743 111.678 114.554 -0.222 0.000 3.092 482 T HA 0.229 4.579 4.350 0.000 0.000 0.258 482 T C 0.175 174.735 174.700 -0.232 0.000 1.031 482 T CA 0.575 62.563 62.100 -0.186 0.000 0.925 482 T CB -0.434 68.340 68.868 -0.156 0.000 1.036 482 T HN 0.615 nan 8.240 nan 0.000 0.544 483 E N 1.626 121.615 120.200 -0.351 0.000 2.494 483 E HA -0.236 4.114 4.350 0.000 0.000 0.249 483 E C -0.373 176.001 176.600 -0.377 0.000 1.184 483 E CA 0.981 57.163 56.400 -0.363 0.000 0.727 483 E CB -2.144 27.515 29.700 -0.068 0.000 1.281 483 E HN 0.951 nan 8.360 nan 0.000 0.405 484 E N -0.435 119.452 120.200 -0.523 0.000 2.369 484 E HA 0.531 4.881 4.350 0.000 0.000 0.270 484 E C -0.698 175.636 176.600 -0.442 0.000 0.909 484 E CA -1.021 55.156 56.400 -0.372 0.000 0.775 484 E CB 0.941 30.565 29.700 -0.127 0.000 1.270 484 E HN 0.074 nan 8.360 nan 0.000 0.445 485 Y N 0.150 120.435 120.300 -0.025 0.000 2.298 485 Y HA 0.615 5.165 4.550 0.000 0.000 0.329 485 Y C 1.134 176.992 175.900 -0.070 0.000 1.293 485 Y CA 0.744 58.776 58.100 -0.112 0.000 1.388 485 Y CB 1.590 39.970 38.460 -0.134 0.000 1.309 485 Y HN 0.849 nan 8.280 nan 0.000 0.544 486 G N 0.401 109.223 108.800 0.036 0.000 2.323 486 G HA2 -0.005 3.955 3.960 0.000 0.000 0.291 486 G HA3 -0.005 3.955 3.960 0.000 0.000 0.291 486 G C -1.935 173.037 174.900 0.121 0.000 1.278 486 G CA -1.186 43.995 45.100 0.135 0.000 0.860 486 G HN 0.539 nan 8.290 nan 0.000 0.504 487 N N 1.080 119.853 118.700 0.122 0.000 2.401 487 N HA 0.122 4.862 4.740 0.000 0.000 0.255 487 N C 1.688 177.225 175.510 0.046 0.000 1.110 487 N CA -0.495 52.615 53.050 0.101 0.000 0.949 487 N CB 0.834 39.375 38.487 0.089 0.000 1.110 487 N HN 0.376 nan 8.380 nan 0.000 0.490 488 M N 3.438 123.060 119.600 0.037 0.000 2.149 488 M HA -0.155 4.325 4.480 0.000 0.000 0.261 488 M C 1.562 177.869 176.300 0.012 0.000 1.064 488 M CA 1.058 56.365 55.300 0.012 0.000 1.102 488 M CB -0.540 32.068 32.600 0.014 0.000 1.369 488 M HN 0.544 nan 8.290 nan 0.000 0.408 489 I N 0.368 120.952 120.570 0.023 0.000 2.315 489 I HA -0.231 3.939 4.170 0.000 0.000 0.248 489 I C 1.856 177.982 176.117 0.014 0.000 1.117 489 I CA 1.279 62.590 61.300 0.018 0.000 1.404 489 I CB -1.492 36.522 38.000 0.022 0.000 1.071 489 I HN 0.228 nan 8.210 nan 0.000 0.419 490 D N 0.743 121.154 120.400 0.019 0.000 2.144 490 D HA -0.131 4.509 4.640 0.000 0.000 0.199 490 D C 2.237 178.540 176.300 0.005 0.000 0.984 490 D CA 1.112 55.121 54.000 0.015 0.000 0.834 490 D CB -0.111 40.703 40.800 0.023 0.000 0.955 490 D HN 0.326 nan 8.370 nan 0.000 0.465 491 M N -0.676 118.924 119.600 -0.000 0.000 2.659 491 M HA 0.122 4.602 4.480 0.000 0.000 0.243 491 M C 1.111 177.402 176.300 -0.016 0.000 1.111 491 M CA 0.677 55.968 55.300 -0.015 0.000 1.070 491 M CB 0.273 32.854 32.600 -0.031 0.000 1.525 491 M HN 0.056 nan 8.290 nan 0.000 0.517 492 G N 2.203 110.998 108.800 -0.008 0.000 2.160 492 G HA2 -0.240 3.720 3.960 0.000 0.000 0.251 492 G HA3 -0.240 3.720 3.960 0.000 0.000 0.251 492 G C 0.070 174.964 174.900 -0.009 0.000 1.008 492 G CA -0.220 44.876 45.100 -0.007 0.000 0.724 492 G HN 0.558 nan 8.290 nan 0.000 0.514 493 I N 1.360 121.923 120.570 -0.011 0.000 2.257 493 I HA 0.340 4.510 4.170 0.000 0.000 0.290 493 I C 0.511 176.628 176.117 -0.000 0.000 1.137 493 I CA -0.282 61.011 61.300 -0.012 0.000 1.255 493 I CB 0.150 38.136 38.000 -0.024 0.000 1.485 493 I HN -0.002 nan 8.210 nan 0.000 0.534 494 L N 4.135 125.360 121.223 0.004 0.000 2.307 494 L HA 0.524 4.864 4.340 0.000 0.000 0.284 494 L C -0.546 176.331 176.870 0.013 0.000 1.023 494 L CA -0.788 54.058 54.840 0.010 0.000 0.810 494 L CB 1.477 43.543 42.059 0.010 0.000 1.231 494 L HN 0.318 nan 8.230 nan 0.000 0.423 495 D N 3.566 123.975 120.400 0.016 0.000 2.175 495 D HA 0.368 5.008 4.640 0.000 0.000 0.248 495 D C -2.445 173.868 176.300 0.020 0.000 1.047 495 D CA -1.527 52.484 54.000 0.019 0.000 0.883 495 D CB 1.727 42.539 40.800 0.020 0.000 1.180 495 D HN 0.198 nan 8.370 nan 0.000 0.438 496 P HA 0.136 nan 4.420 nan 0.000 0.276 496 P C 0.669 177.983 177.300 0.024 0.000 1.235 496 P CA -0.232 62.884 63.100 0.026 0.000 0.772 496 P CB 0.786 32.506 31.700 0.033 0.000 0.871 497 T N 2.444 117.010 114.554 0.020 0.000 2.684 497 T HA -0.206 4.144 4.350 0.000 0.000 0.267 497 T C 1.631 176.341 174.700 0.015 0.000 1.036 497 T CA 1.392 63.502 62.100 0.016 0.000 1.148 497 T CB -0.446 68.430 68.868 0.012 0.000 0.863 497 T HN 0.494 nan 8.240 nan 0.000 0.436 498 K N 0.748 121.160 120.400 0.020 0.000 2.189 498 K HA -0.187 4.133 4.320 0.000 0.000 0.207 498 K C 2.286 178.906 176.600 0.032 0.000 1.046 498 K CA 1.767 58.068 56.287 0.024 0.000 0.928 498 K CB -0.356 32.165 32.500 0.036 0.000 0.720 498 K HN 0.365 nan 8.250 nan 0.000 0.458 499 V N -0.993 118.943 119.914 0.037 0.000 2.446 499 V HA -0.114 4.006 4.120 0.000 0.000 0.244 499 V C 1.728 177.843 176.094 0.035 0.000 1.039 499 V CA 2.071 64.398 62.300 0.045 0.000 1.045 499 V CB -0.468 31.382 31.823 0.045 0.000 0.681 499 V HN 0.317 nan 8.190 nan 0.000 0.459 500 T N 0.910 115.479 114.554 0.024 0.000 2.720 500 T HA -0.189 4.161 4.350 0.000 0.000 0.268 500 T C 2.070 176.773 174.700 0.005 0.000 1.037 500 T CA 2.117 64.227 62.100 0.017 0.000 1.144 500 T CB -0.466 68.411 68.868 0.015 0.000 0.864 500 T HN 0.500 nan 8.240 nan 0.000 0.444 501 R N 0.975 121.472 120.500 -0.005 0.000 2.081 501 R HA -0.040 4.300 4.340 0.000 0.000 0.235 501 R C 2.495 178.752 176.300 -0.071 0.000 1.131 501 R CA 1.660 57.740 56.100 -0.033 0.000 0.960 501 R CB -0.650 29.630 30.300 -0.033 0.000 0.856 501 R HN 0.300 nan 8.270 nan 0.000 0.436 502 S N 0.716 116.386 115.700 -0.050 0.000 2.355 502 S HA -0.065 4.405 4.470 0.000 0.000 0.222 502 S C 2.059 176.658 174.600 -0.001 0.000 1.031 502 S CA 1.094 59.238 58.200 -0.094 0.000 0.993 502 S CB -0.271 62.994 63.200 0.109 0.000 0.859 502 S HN 0.551 nan 8.310 nan 0.000 0.453 503 A N 1.833 124.695 122.820 0.070 0.000 1.903 503 A HA -0.134 4.186 4.320 0.000 0.000 0.219 503 A C 2.114 179.724 177.584 0.043 0.000 1.191 503 A CA 1.437 53.525 52.037 0.084 0.000 0.638 503 A CB -0.911 18.123 19.000 0.057 0.000 0.823 503 A HN 0.461 nan 8.150 nan 0.000 0.451 504 L N -0.856 120.366 121.223 -0.003 0.000 1.994 504 L HA -0.262 4.078 4.340 0.000 0.000 0.208 504 L C 2.853 179.694 176.870 -0.048 0.000 1.071 504 L CA 2.283 57.112 54.840 -0.018 0.000 0.745 504 L CB -0.726 41.318 42.059 -0.025 0.000 0.892 504 L HN 0.560 nan 8.230 nan 0.000 0.431 505 Q N -1.087 118.631 119.800 -0.137 0.000 2.002 505 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 505 Q C 2.064 177.963 176.000 -0.168 0.000 0.988 505 Q CA 2.270 57.940 55.803 -0.222 0.000 0.843 505 Q CB -0.318 28.176 28.738 -0.407 0.000 0.908 505 Q HN 0.477 nan 8.270 nan 0.000 0.420 506 Y N -0.074 120.230 120.300 0.006 0.000 2.200 506 Y HA -0.162 4.388 4.550 0.000 0.000 0.290 506 Y C 2.355 178.258 175.900 0.005 0.000 1.137 506 Y CA 0.885 58.988 58.100 0.005 0.000 1.163 506 Y CB -0.875 37.587 38.460 0.003 0.000 0.988 506 Y HN 0.153 nan 8.280 nan 0.000 0.518 507 A N 0.103 123.012 122.820 0.148 0.000 1.877 507 A HA -0.127 4.193 4.320 0.000 0.000 0.216 507 A C 2.486 180.105 177.584 0.059 0.000 1.186 507 A CA 2.022 54.112 52.037 0.088 0.000 0.620 507 A CB -1.248 17.789 19.000 0.062 0.000 0.822 507 A HN 0.388 nan 8.150 nan 0.000 0.443 508 A N -1.035 121.808 122.820 0.037 0.000 1.930 508 A HA -0.075 4.245 4.320 0.000 0.000 0.217 508 A C 2.455 180.057 177.584 0.030 0.000 1.175 508 A CA 2.054 54.105 52.037 0.023 0.000 0.627 508 A CB -0.956 18.047 19.000 0.004 0.000 0.815 508 A HN 0.530 nan 8.150 nan 0.000 0.443 509 S N -0.766 114.960 115.700 0.042 0.000 2.370 509 S HA -0.164 4.306 4.470 0.000 0.000 0.226 509 S C 2.035 176.669 174.600 0.057 0.000 1.033 509 S CA 2.106 60.338 58.200 0.054 0.000 1.011 509 S CB -0.561 62.693 63.200 0.090 0.000 0.852 509 S HN 0.961 nan 8.310 nan 0.000 0.457 510 V N 0.713 120.667 119.914 0.066 0.000 2.500 510 V HA 0.266 4.386 4.120 0.000 0.000 0.243 510 V C 2.388 178.504 176.094 0.037 0.000 1.039 510 V CA 1.525 63.855 62.300 0.049 0.000 1.053 510 V CB -1.217 30.633 31.823 0.046 0.000 0.695 510 V HN 0.465 nan 8.190 nan 0.000 0.463 511 A N 1.187 124.029 122.820 0.036 0.000 1.892 511 A HA -0.095 4.225 4.320 0.000 0.000 0.218 511 A C 2.468 180.067 177.584 0.025 0.000 1.188 511 A CA 2.522 54.576 52.037 0.028 0.000 0.631 511 A CB -1.808 17.208 19.000 0.027 0.000 0.822 511 A HN 0.889 nan 8.150 nan 0.000 0.447 512 G N -0.245 108.570 108.800 0.024 0.000 2.599 512 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 512 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 512 G C 1.597 176.509 174.900 0.021 0.000 1.193 512 G CA 1.304 46.416 45.100 0.021 0.000 0.778 512 G HN 0.457 nan 8.290 nan 0.000 0.589 513 L N -0.319 120.919 121.223 0.024 0.000 2.017 513 L HA -0.031 4.309 4.340 0.000 0.000 0.208 513 L C 3.188 180.072 176.870 0.023 0.000 1.073 513 L CA 1.091 55.945 54.840 0.023 0.000 0.745 513 L CB -0.244 41.830 42.059 0.025 0.000 0.894 513 L HN 0.259 nan 8.230 nan 0.000 0.432 514 M N -0.227 119.388 119.600 0.024 0.000 2.149 514 M HA -0.222 4.258 4.480 0.000 0.000 0.261 514 M C 2.167 178.480 176.300 0.023 0.000 1.064 514 M CA 1.757 57.071 55.300 0.024 0.000 1.102 514 M CB -0.433 32.181 32.600 0.024 0.000 1.369 514 M HN 0.364 nan 8.290 nan 0.000 0.408 515 I N -1.865 118.717 120.570 0.021 0.000 3.444 515 I HA -0.047 4.123 4.170 0.000 0.000 0.287 515 I C 1.485 177.614 176.117 0.020 0.000 1.302 515 I CA 1.143 62.454 61.300 0.019 0.000 1.368 515 I CB -0.594 37.416 38.000 0.017 0.000 1.048 515 I HN 0.172 nan 8.210 nan 0.000 0.487 516 T N -2.355 112.212 114.554 0.022 0.000 3.186 516 T HA 0.210 4.560 4.350 0.000 0.000 0.257 516 T C 0.597 175.314 174.700 0.028 0.000 1.029 516 T CA -0.304 61.810 62.100 0.024 0.000 0.916 516 T CB -0.744 68.138 68.868 0.022 0.000 1.041 516 T HN 0.214 nan 8.240 nan 0.000 0.562 517 T N 2.614 117.185 114.554 0.028 0.000 2.834 517 T HA 0.253 4.603 4.350 0.000 0.000 0.298 517 T C 0.761 175.484 174.700 0.039 0.000 0.966 517 T CA -0.073 62.045 62.100 0.031 0.000 1.141 517 T CB 1.405 70.290 68.868 0.028 0.000 0.905 517 T HN 0.386 nan 8.240 nan 0.000 0.535 518 E N 0.922 121.154 120.200 0.052 0.000 2.474 518 E HA 0.204 4.554 4.350 0.000 0.000 0.215 518 E C -0.027 176.641 176.600 0.114 0.000 0.867 518 E CA -0.100 56.351 56.400 0.084 0.000 1.135 518 E CB 0.584 30.342 29.700 0.096 0.000 1.147 518 E HN 0.627 nan 8.360 nan 0.000 0.534 519 C N 0.306 119.634 119.300 0.047 0.000 2.994 519 C HA 0.784 5.244 4.460 0.000 0.000 0.305 519 C C -1.570 173.369 174.990 -0.085 0.000 1.251 519 C CA -0.651 58.315 59.018 -0.087 0.000 1.478 519 C CB 0.706 28.388 27.740 -0.098 0.000 1.922 519 C HN 0.338 nan 8.230 nan 0.000 0.472 520 M N 4.476 124.004 119.600 -0.120 0.000 2.324 520 M HA 0.535 5.015 4.480 0.000 0.000 0.288 520 M C -1.332 175.021 176.300 0.089 0.000 1.097 520 M CA -0.452 54.875 55.300 0.045 0.000 0.928 520 M CB 2.178 34.900 32.600 0.202 0.000 1.648 520 M HN 0.427 nan 8.290 nan 0.000 0.460 521 V N 1.643 121.573 119.914 0.026 0.000 2.487 521 V HA 0.829 4.949 4.120 0.000 0.000 0.298 521 V C -0.266 175.773 176.094 -0.091 0.000 1.028 521 V CA -0.319 61.970 62.300 -0.019 0.000 0.860 521 V CB 1.985 33.784 31.823 -0.041 0.000 0.991 521 V HN 0.958 nan 8.190 nan 0.000 0.427 522 T N 2.151 116.603 114.554 -0.169 0.000 2.665 522 T HA 0.386 4.736 4.350 0.000 0.000 0.303 522 T C -1.601 172.974 174.700 -0.209 0.000 1.334 522 T CA -0.521 61.422 62.100 -0.262 0.000 1.011 522 T CB 1.935 70.491 68.868 -0.519 0.000 1.573 522 T HN 0.591 nan 8.240 nan 0.000 0.492 523 D N 1.225 121.508 120.400 -0.194 0.000 2.344 523 D HA 0.416 5.056 4.640 0.000 0.000 0.244 523 D C 0.105 176.332 176.300 -0.122 0.000 1.134 523 D CA -0.077 53.847 54.000 -0.126 0.000 0.930 523 D CB 0.484 41.225 40.800 -0.098 0.000 1.175 523 D HN 0.403 nan 8.370 nan 0.000 0.437 524 L N 2.765 123.950 121.223 -0.063 0.000 2.439 524 L HA 0.218 4.558 4.340 0.000 0.000 0.269 524 L C -1.411 175.438 176.870 -0.035 0.000 1.179 524 L CA -1.417 53.403 54.840 -0.033 0.000 0.828 524 L CB 0.242 42.295 42.059 -0.009 0.000 1.106 524 L HN 0.332 nan 8.230 nan 0.000 0.467 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 525 P CB 0.000 31.704 31.700 0.007 0.000 0.726