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 1pcq_1_D 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 0.000 177.574 177.584 -0.017 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 3 A N 2.068 124.880 122.820 -0.013 0.000 2.587 3 A HA 0.475 4.795 4.320 0.000 0.000 0.235 3 A C 0.244 177.817 177.584 -0.018 0.000 1.044 3 A CA 0.536 52.568 52.037 -0.009 0.000 0.754 3 A CB -0.134 18.864 19.000 -0.004 0.000 0.968 3 A HN 0.598 nan 8.150 nan 0.000 0.509 4 K N 1.884 122.277 120.400 -0.013 0.000 2.156 4 K HA 0.370 4.690 4.320 0.000 0.000 0.254 4 K C -0.905 175.690 176.600 -0.008 0.000 0.950 4 K CA -0.735 55.537 56.287 -0.025 0.000 0.849 4 K CB 1.502 33.991 32.500 -0.020 0.000 1.100 4 K HN 0.740 nan 8.250 nan 0.000 0.434 5 D N 1.553 121.940 120.400 -0.022 0.000 2.210 5 D HA 0.280 4.920 4.640 0.000 0.000 0.249 5 D C -1.095 175.281 176.300 0.126 0.000 1.078 5 D CA -0.459 53.574 54.000 0.055 0.000 0.875 5 D CB 1.217 42.036 40.800 0.032 0.000 1.175 5 D HN 0.245 nan 8.370 nan 0.000 0.440 6 V N 1.061 121.043 119.914 0.114 0.000 2.531 6 V HA 0.630 4.750 4.120 0.000 0.000 0.301 6 V C -0.896 175.091 176.094 -0.178 0.000 1.034 6 V CA -0.696 61.589 62.300 -0.026 0.000 0.865 6 V CB 1.699 33.429 31.823 -0.156 0.000 0.995 6 V HN 0.373 nan 8.190 nan 0.000 0.424 7 K N 4.529 124.718 120.400 -0.351 0.000 2.316 7 K HA 0.687 5.007 4.320 0.000 0.000 0.251 7 K C -1.683 174.569 176.600 -0.581 0.000 0.934 7 K CA -0.470 55.542 56.287 -0.458 0.000 0.802 7 K CB 2.494 34.566 32.500 -0.713 0.000 1.171 7 K HN 0.725 nan 8.250 nan 0.000 0.426 8 F N 0.091 119.980 119.950 -0.101 0.000 2.522 8 F HA 0.374 4.901 4.527 -0.000 0.000 0.324 8 F C 1.235 176.991 175.800 -0.072 0.000 1.077 8 F CA 0.234 58.195 58.000 -0.065 0.000 0.944 8 F CB 1.906 40.883 39.000 -0.037 0.000 1.175 8 F HN 0.862 nan 8.300 nan 0.000 0.468 9 G N 2.439 111.336 108.800 0.162 0.000 2.622 9 G HA2 -0.501 3.459 3.960 0.000 0.000 0.307 9 G HA3 -0.501 3.459 3.960 0.000 0.000 0.307 9 G C 0.980 175.891 174.900 0.019 0.000 1.226 9 G CA 1.033 46.181 45.100 0.081 0.000 0.997 9 G HN 0.809 nan 8.290 nan 0.000 0.551 10 N N 0.864 119.570 118.700 0.011 0.000 2.104 10 N HA -0.073 4.667 4.740 0.000 0.000 0.190 10 N C 1.762 177.249 175.510 -0.039 0.000 1.024 10 N CA 2.487 55.531 53.050 -0.011 0.000 0.853 10 N CB -0.313 38.170 38.487 -0.006 0.000 1.008 10 N HN 0.534 nan 8.380 nan 0.000 0.424 11 D N 0.059 120.429 120.400 -0.050 0.000 2.092 11 D HA -0.134 4.506 4.640 0.000 0.000 0.193 11 D C 1.911 178.100 176.300 -0.185 0.000 0.994 11 D CA 1.604 55.541 54.000 -0.105 0.000 0.828 11 D CB -0.824 39.909 40.800 -0.111 0.000 0.963 11 D HN 0.440 nan 8.370 nan 0.000 0.450 12 A N 0.748 123.443 122.820 -0.208 0.000 1.917 12 A HA -0.255 4.065 4.320 0.000 0.000 0.219 12 A C 2.189 179.678 177.584 -0.160 0.000 1.182 12 A CA 1.761 53.630 52.037 -0.279 0.000 0.633 12 A CB -0.483 18.389 19.000 -0.212 0.000 0.819 12 A HN 0.126 nan 8.150 nan 0.000 0.448 13 R N -1.011 119.437 120.500 -0.087 0.000 2.062 13 R HA -0.035 4.305 4.340 0.000 0.000 0.229 13 R C 2.130 178.408 176.300 -0.037 0.000 1.128 13 R CA 1.317 57.391 56.100 -0.044 0.000 0.960 13 R CB -0.609 29.677 30.300 -0.022 0.000 0.855 13 R HN 0.378 nan 8.270 nan 0.000 0.432 14 V N 2.168 122.056 119.914 -0.043 0.000 2.282 14 V HA -0.324 3.796 4.120 0.000 0.000 0.249 14 V C 2.272 178.351 176.094 -0.026 0.000 1.057 14 V CA 1.778 64.060 62.300 -0.030 0.000 1.032 14 V CB -0.439 31.365 31.823 -0.032 0.000 0.645 14 V HN 0.289 nan 8.190 nan 0.000 0.447 15 K N -0.537 119.832 120.400 -0.051 0.000 2.026 15 K HA -0.164 4.156 4.320 0.000 0.000 0.208 15 K C 2.119 178.732 176.600 0.020 0.000 1.048 15 K CA 1.777 58.055 56.287 -0.016 0.000 0.929 15 K CB -0.644 31.827 32.500 -0.048 0.000 0.713 15 K HN 0.441 nan 8.250 nan 0.000 0.439 16 M N 0.724 120.328 119.600 0.007 0.000 2.202 16 M HA -0.176 4.304 4.480 0.000 0.000 0.262 16 M C 2.034 178.348 176.300 0.023 0.000 1.063 16 M CA 1.169 56.487 55.300 0.030 0.000 1.097 16 M CB -0.001 32.610 32.600 0.019 0.000 1.382 16 M HN 0.076 nan 8.290 nan 0.000 0.413 17 L N 0.234 121.463 121.223 0.011 0.000 2.068 17 L HA -0.088 4.252 4.340 0.000 0.000 0.204 17 L C 2.250 179.128 176.870 0.014 0.000 1.076 17 L CA 1.712 56.558 54.840 0.011 0.000 0.753 17 L CB -0.665 41.397 42.059 0.005 0.000 0.910 17 L HN 0.179 nan 8.230 nan 0.000 0.439 18 R N -0.306 120.202 120.500 0.014 0.000 2.133 18 R HA -0.189 4.151 4.340 0.000 0.000 0.247 18 R C 2.113 178.426 176.300 0.022 0.000 1.151 18 R CA 1.334 57.444 56.100 0.017 0.000 0.971 18 R CB -1.047 29.265 30.300 0.019 0.000 0.866 18 R HN 0.627 nan 8.270 nan 0.000 0.447 19 G N 0.460 109.277 108.800 0.029 0.000 2.453 19 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 19 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 19 G C 1.486 176.399 174.900 0.021 0.000 1.201 19 G CA 0.925 46.042 45.100 0.029 0.000 0.784 19 G HN 0.140 nan 8.290 nan 0.000 0.545 20 V N 1.708 121.635 119.914 0.021 0.000 2.250 20 V HA -0.347 3.773 4.120 0.000 0.000 0.250 20 V C 2.527 178.630 176.094 0.014 0.000 1.060 20 V CA 2.427 64.737 62.300 0.017 0.000 1.030 20 V CB -1.083 30.750 31.823 0.017 0.000 0.643 20 V HN 0.475 nan 8.190 nan 0.000 0.445 21 N N -0.068 118.640 118.700 0.013 0.000 2.036 21 N HA -0.195 4.545 4.740 0.000 0.000 0.195 21 N C 1.753 177.269 175.510 0.010 0.000 1.037 21 N CA 1.638 54.694 53.050 0.011 0.000 0.855 21 N CB -0.391 38.102 38.487 0.010 0.000 1.033 21 N HN 0.322 nan 8.380 nan 0.000 0.423 22 V N 1.655 121.576 119.914 0.011 0.000 2.252 22 V HA -0.229 3.891 4.120 0.000 0.000 0.249 22 V C 2.245 178.344 176.094 0.008 0.000 1.056 22 V CA 1.452 63.758 62.300 0.010 0.000 1.022 22 V CB -0.707 31.123 31.823 0.011 0.000 0.641 22 V HN 0.381 nan 8.190 nan 0.000 0.445 23 L N 0.941 122.170 121.223 0.010 0.000 1.976 23 L HA -0.121 4.219 4.340 0.000 0.000 0.209 23 L C 2.537 179.412 176.870 0.008 0.000 1.071 23 L CA 2.836 57.681 54.840 0.008 0.000 0.746 23 L CB -1.764 40.300 42.059 0.009 0.000 0.890 23 L HN 0.291 nan 8.230 nan 0.000 0.432 24 A N 0.014 122.840 122.820 0.010 0.000 1.873 24 A HA -0.278 4.042 4.320 0.000 0.000 0.218 24 A C 1.919 179.508 177.584 0.009 0.000 1.193 24 A CA 2.139 54.182 52.037 0.011 0.000 0.629 24 A CB -1.058 17.949 19.000 0.012 0.000 0.826 24 A HN 0.592 nan 8.150 nan 0.000 0.447 25 D N 0.036 120.440 120.400 0.008 0.000 2.149 25 D HA -0.086 4.554 4.640 0.000 0.000 0.198 25 D C 2.077 178.380 176.300 0.005 0.000 0.990 25 D CA 1.594 55.598 54.000 0.006 0.000 0.839 25 D CB -0.494 40.310 40.800 0.006 0.000 0.948 25 D HN 0.487 nan 8.370 nan 0.000 0.460 26 A N 0.279 123.102 122.820 0.005 0.000 2.014 26 A HA -0.054 4.266 4.320 0.000 0.000 0.218 26 A C 2.418 180.004 177.584 0.003 0.000 1.163 26 A CA 0.813 52.852 52.037 0.003 0.000 0.652 26 A CB -0.292 18.710 19.000 0.002 0.000 0.808 26 A HN 0.165 nan 8.150 nan 0.000 0.449 27 V N -0.294 119.624 119.914 0.005 0.000 2.446 27 V HA -0.139 3.981 4.120 0.000 0.000 0.244 27 V C 2.268 178.366 176.094 0.006 0.000 1.039 27 V CA 1.757 64.060 62.300 0.006 0.000 1.045 27 V CB -0.535 31.293 31.823 0.007 0.000 0.681 27 V HN 0.481 nan 8.190 nan 0.000 0.459 28 K N 0.588 120.993 120.400 0.007 0.000 2.173 28 K HA -0.196 4.124 4.320 0.000 0.000 0.207 28 K C 1.957 178.561 176.600 0.007 0.000 1.046 28 K CA 1.857 58.148 56.287 0.008 0.000 0.929 28 K CB -0.406 32.098 32.500 0.008 0.000 0.720 28 K HN 0.583 nan 8.250 nan 0.000 0.453 29 V N -1.094 118.823 119.914 0.005 0.000 3.241 29 V HA -0.104 4.016 4.120 0.000 0.000 0.269 29 V C 1.717 177.814 176.094 0.004 0.000 1.151 29 V CA 1.867 64.169 62.300 0.004 0.000 1.158 29 V CB -0.877 30.948 31.823 0.002 0.000 0.764 29 V HN 0.330 nan 8.190 nan 0.000 0.508 30 T N -2.549 112.008 114.554 0.004 0.000 3.069 30 T HA 0.334 4.684 4.350 0.000 0.000 0.252 30 T C 0.427 175.130 174.700 0.005 0.000 1.053 30 T CA -0.182 61.920 62.100 0.003 0.000 0.964 30 T CB -0.002 68.867 68.868 0.002 0.000 1.005 30 T HN 0.358 nan 8.240 nan 0.000 0.532 31 L N 2.789 124.017 121.223 0.008 0.000 2.410 31 L HA 0.569 4.909 4.340 0.000 0.000 0.273 31 L C 0.692 177.569 176.870 0.011 0.000 1.144 31 L CA 1.519 56.365 54.840 0.010 0.000 0.863 31 L CB -0.492 41.575 42.059 0.013 0.000 1.140 31 L HN 0.670 nan 8.230 nan 0.000 0.463 32 G N 4.460 113.266 108.800 0.010 0.000 2.707 32 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 32 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 32 G C -2.152 172.751 174.900 0.004 0.000 1.315 32 G CA -0.337 44.769 45.100 0.010 0.000 0.832 32 G HN 0.548 nan 8.290 nan 0.000 0.573 33 P HA -0.018 nan 4.420 nan 0.000 0.220 33 P C 0.960 178.256 177.300 -0.007 0.000 1.148 33 P CA 1.331 64.426 63.100 -0.009 0.000 0.803 33 P CB 0.080 31.767 31.700 -0.022 0.000 0.782 34 K N 0.414 120.814 120.400 -0.000 0.000 2.577 34 K HA 0.253 4.573 4.320 0.000 0.000 0.210 34 K C 1.038 177.641 176.600 0.004 0.000 1.048 34 K CA -0.282 56.006 56.287 0.002 0.000 1.188 34 K CB 0.176 32.680 32.500 0.007 0.000 0.910 34 K HN 0.066 nan 8.250 nan 0.000 0.483 35 G N 1.200 110.002 108.800 0.003 0.000 2.483 35 G HA2 0.131 4.091 3.960 0.000 0.000 0.248 35 G HA3 0.131 4.091 3.960 0.000 0.000 0.248 35 G C -0.071 174.829 174.900 0.001 0.000 1.248 35 G CA -0.378 44.724 45.100 0.003 0.000 0.838 35 G HN 0.212 nan 8.290 nan 0.000 0.566 36 R N 0.437 120.938 120.500 0.001 0.000 2.843 36 R HA 0.367 4.707 4.340 0.000 0.000 0.232 36 R C -0.419 175.880 176.300 -0.002 0.000 1.305 36 R CA -0.980 55.120 56.100 -0.001 0.000 1.096 36 R CB 0.873 31.173 30.300 -0.001 0.000 1.455 36 R HN 0.465 nan 8.270 nan 0.000 0.520 37 N N -0.346 118.352 118.700 -0.003 0.000 2.459 37 N HA 0.399 5.139 4.740 0.000 0.000 0.288 37 N C -1.065 174.443 175.510 -0.004 0.000 1.186 37 N CA -0.490 52.558 53.050 -0.003 0.000 0.917 37 N CB 1.901 40.386 38.487 -0.004 0.000 1.219 37 N HN 0.113 nan 8.380 nan 0.000 0.525 38 V N 0.889 120.800 119.914 -0.004 0.000 2.555 38 V HA 0.406 4.526 4.120 0.000 0.000 0.302 38 V C -0.110 175.980 176.094 -0.008 0.000 1.038 38 V CA -0.856 61.441 62.300 -0.006 0.000 0.887 38 V CB 2.035 33.855 31.823 -0.004 0.000 0.991 38 V HN 0.293 nan 8.190 nan 0.000 0.434 39 V N 5.806 125.713 119.914 -0.012 0.000 2.407 39 V HA 0.451 4.571 4.120 0.000 0.000 0.278 39 V C -0.233 175.848 176.094 -0.021 0.000 1.037 39 V CA -0.405 61.885 62.300 -0.017 0.000 0.900 39 V CB 1.286 33.097 31.823 -0.020 0.000 0.983 39 V HN 0.620 nan 8.190 nan 0.000 0.459 40 L N 3.852 125.061 121.223 -0.023 0.000 2.294 40 L HA 0.489 4.829 4.340 0.000 0.000 0.283 40 L C 0.026 176.862 176.870 -0.057 0.000 1.015 40 L CA -0.589 54.235 54.840 -0.028 0.000 0.831 40 L CB 1.342 43.396 42.059 -0.008 0.000 1.217 40 L HN 0.511 nan 8.230 nan 0.000 0.420 41 D N 3.424 123.775 120.400 -0.082 0.000 2.390 41 D HA 0.154 4.794 4.640 0.000 0.000 0.236 41 D C -0.399 175.747 176.300 -0.256 0.000 1.189 41 D CA 0.618 54.531 54.000 -0.146 0.000 0.887 41 D CB 0.739 41.456 40.800 -0.137 0.000 1.198 41 D HN 0.382 nan 8.370 nan 0.000 0.444 42 K N 0.760 120.895 120.400 -0.441 0.000 2.707 42 K HA 0.111 4.431 4.320 0.000 0.000 0.283 42 K C 0.805 176.780 176.600 -1.042 0.000 1.105 42 K CA -0.269 55.410 56.287 -1.013 0.000 1.018 42 K CB 0.965 33.144 32.500 -0.535 0.000 1.315 42 K HN 0.336 nan 8.250 nan 0.000 0.495 43 S N 2.609 117.621 115.700 -1.147 0.000 2.377 43 S HA -0.263 4.207 4.470 0.000 0.000 0.224 43 S C 1.572 176.022 174.600 -0.249 0.000 1.042 43 S CA 1.716 59.640 58.200 -0.460 0.000 1.086 43 S CB -0.770 62.333 63.200 -0.162 0.000 0.995 43 S HN 0.520 nan 8.310 nan 0.000 0.428 44 F N 2.652 122.597 119.950 -0.008 0.000 2.442 44 F HA -0.183 4.343 4.527 -0.000 0.000 0.279 44 F C 1.935 177.731 175.800 -0.007 0.000 1.191 44 F CA 0.733 58.728 58.000 -0.008 0.000 1.443 44 F CB -1.977 37.018 39.000 -0.009 0.000 0.833 44 F HN 0.566 nan 8.300 nan 0.000 0.539 45 G N -1.436 107.443 108.800 0.131 0.000 3.122 45 G HA2 0.667 4.627 3.960 0.000 0.000 0.180 45 G HA3 0.667 4.627 3.960 0.000 0.000 0.180 45 G C -0.766 174.123 174.900 -0.019 0.000 1.279 45 G CA -0.342 44.792 45.100 0.056 0.000 0.987 45 G HN 0.647 nan 8.290 nan 0.000 0.589 46 A N -0.027 122.787 122.820 -0.009 0.000 2.366 46 A HA 0.659 4.979 4.320 0.000 0.000 0.249 46 A C -1.960 175.597 177.584 -0.045 0.000 1.084 46 A CA -0.663 51.356 52.037 -0.029 0.000 0.794 46 A CB -0.336 18.655 19.000 -0.014 0.000 1.034 46 A HN 0.407 nan 8.150 nan 0.000 0.491 47 P HA 0.201 nan 4.420 nan 0.000 0.272 47 P C -0.233 177.050 177.300 -0.029 0.000 1.248 47 P CA 0.203 63.268 63.100 -0.059 0.000 0.799 47 P CB 0.382 32.050 31.700 -0.055 0.000 0.997 48 T N 1.039 115.579 114.554 -0.023 0.000 2.824 48 T HA 0.559 4.909 4.350 0.000 0.000 0.282 48 T C -0.172 174.523 174.700 -0.009 0.000 0.993 48 T CA -0.268 61.829 62.100 -0.006 0.000 0.967 48 T CB 0.176 69.048 68.868 0.007 0.000 0.960 48 T HN 0.092 nan 8.240 nan 0.000 0.441 49 I N 2.590 123.157 120.570 -0.006 0.000 2.359 49 I HA 0.576 4.746 4.170 0.000 0.000 0.294 49 I C 0.485 176.600 176.117 -0.003 0.000 0.987 49 I CA -0.184 61.113 61.300 -0.006 0.000 1.225 49 I CB 1.935 39.931 38.000 -0.006 0.000 1.366 49 I HN 0.452 nan 8.210 nan 0.000 0.466 50 T N 4.111 118.663 114.554 -0.003 0.000 2.982 50 T HA 0.278 4.628 4.350 0.000 0.000 0.321 50 T C 0.169 174.868 174.700 -0.003 0.000 1.229 50 T CA -0.611 61.487 62.100 -0.003 0.000 1.044 50 T CB 1.501 70.368 68.868 -0.001 0.000 1.184 50 T HN 0.706 nan 8.240 nan 0.000 0.477 51 K N 1.630 122.028 120.400 -0.004 0.000 2.361 51 K HA 0.171 4.491 4.320 0.000 0.000 0.194 51 K C 0.089 176.687 176.600 -0.004 0.000 1.032 51 K CA 0.011 56.296 56.287 -0.003 0.000 1.048 51 K CB 0.289 32.787 32.500 -0.003 0.000 0.842 51 K HN 0.498 nan 8.250 nan 0.000 0.526 52 D N -0.015 120.381 120.400 -0.006 0.000 2.344 52 D HA 0.066 4.706 4.640 0.000 0.000 0.253 52 D C 1.141 177.436 176.300 -0.008 0.000 1.255 52 D CA 0.114 54.108 54.000 -0.010 0.000 0.894 52 D CB 1.093 41.883 40.800 -0.017 0.000 1.067 52 D HN 0.252 nan 8.370 nan 0.000 0.492 53 G N 2.869 111.666 108.800 -0.005 0.000 2.556 53 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 53 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 53 G C 1.538 176.436 174.900 -0.003 0.000 1.156 53 G CA 0.922 46.021 45.100 -0.001 0.000 0.766 53 G HN 0.512 nan 8.290 nan 0.000 0.583 54 V N 0.394 120.303 119.914 -0.009 0.000 2.407 54 V HA -0.134 3.986 4.120 0.000 0.000 0.248 54 V C 2.902 178.991 176.094 -0.009 0.000 1.055 54 V CA 2.819 65.112 62.300 -0.012 0.000 1.049 54 V CB -0.347 31.463 31.823 -0.021 0.000 0.662 54 V HN 0.347 nan 8.190 nan 0.000 0.455 55 S N -0.394 115.301 115.700 -0.008 0.000 2.368 55 S HA -0.149 4.321 4.470 0.000 0.000 0.224 55 S C 1.866 176.469 174.600 0.004 0.000 1.029 55 S CA 1.576 59.776 58.200 -0.001 0.000 0.988 55 S CB -0.156 63.044 63.200 -0.001 0.000 0.838 55 S HN 0.513 nan 8.310 nan 0.000 0.462 56 V N 2.172 122.087 119.914 0.002 0.000 2.255 56 V HA -0.253 3.867 4.120 0.000 0.000 0.247 56 V C 2.648 178.744 176.094 0.004 0.000 1.051 56 V CA 1.841 64.142 62.300 0.003 0.000 1.018 56 V CB -1.319 30.505 31.823 0.001 0.000 0.641 56 V HN 0.538 nan 8.190 nan 0.000 0.445 57 A N 0.383 123.204 122.820 0.002 0.000 1.851 57 A HA -0.266 4.054 4.320 0.000 0.000 0.216 57 A C 2.269 179.854 177.584 0.002 0.000 1.195 57 A CA 2.068 54.106 52.037 0.001 0.000 0.622 57 A CB -0.667 18.332 19.000 -0.002 0.000 0.831 57 A HN 0.530 nan 8.150 nan 0.000 0.444 58 R N -0.268 120.233 120.500 0.001 0.000 2.332 58 R HA -0.130 4.210 4.340 0.000 0.000 0.239 58 R C 1.092 177.399 176.300 0.013 0.000 1.160 58 R CA 1.227 57.329 56.100 0.003 0.000 1.020 58 R CB -0.218 30.083 30.300 0.003 0.000 0.859 58 R HN 0.584 nan 8.270 nan 0.000 0.478 59 E N 0.109 120.318 120.200 0.015 0.000 2.431 59 E HA 0.088 4.438 4.350 0.000 0.000 0.200 59 E C 0.452 177.060 176.600 0.014 0.000 0.995 59 E CA 0.055 56.469 56.400 0.022 0.000 0.915 59 E CB 0.462 30.175 29.700 0.022 0.000 0.930 59 E HN 0.135 nan 8.360 nan 0.000 0.496 60 I N 2.249 122.825 120.570 0.009 0.000 2.471 60 I HA 0.141 4.311 4.170 0.000 0.000 0.286 60 I C 0.350 176.471 176.117 0.006 0.000 1.079 60 I CA 0.331 61.635 61.300 0.006 0.000 1.398 60 I CB 0.212 38.216 38.000 0.005 0.000 1.403 60 I HN -0.028 nan 8.210 nan 0.000 0.530 61 E N 6.273 126.476 120.200 0.005 0.000 2.291 61 E HA 0.467 4.817 4.350 0.000 0.000 0.276 61 E C -1.824 174.777 176.600 0.000 0.000 0.896 61 E CA -0.656 55.745 56.400 0.002 0.000 0.774 61 E CB 1.917 31.618 29.700 0.003 0.000 1.227 61 E HN 0.246 nan 8.360 nan 0.000 0.413 62 L N 2.992 124.214 121.223 -0.001 0.000 2.331 62 L HA 0.369 4.709 4.340 0.000 0.000 0.268 62 L C 1.354 178.221 176.870 -0.006 0.000 1.015 62 L CA -0.028 54.813 54.840 0.001 0.000 0.807 62 L CB 1.210 43.275 42.059 0.009 0.000 1.293 62 L HN 0.828 nan 8.230 nan 0.000 0.451 63 E N -0.266 119.932 120.200 -0.003 0.000 2.060 63 E HA -0.097 4.253 4.350 0.000 0.000 0.189 63 E C -0.013 176.578 176.600 -0.016 0.000 0.974 63 E CA 0.101 56.495 56.400 -0.010 0.000 0.808 63 E CB 0.327 30.024 29.700 -0.005 0.000 0.768 63 E HN 0.657 nan 8.360 nan 0.000 0.453 64 D N 1.186 121.587 120.400 0.002 0.000 2.434 64 D HA -0.068 4.572 4.640 0.000 0.000 0.252 64 D C 0.694 176.986 176.300 -0.012 0.000 1.185 64 D CA 0.201 54.211 54.000 0.015 0.000 0.886 64 D CB 0.961 41.798 40.800 0.060 0.000 1.148 64 D HN -0.034 nan 8.370 nan 0.000 0.483 65 K N 3.405 123.742 120.400 -0.106 0.000 2.211 65 K HA -0.104 4.216 4.320 0.000 0.000 0.203 65 K C 1.616 178.083 176.600 -0.221 0.000 1.050 65 K CA 0.739 56.897 56.287 -0.215 0.000 0.945 65 K CB -0.046 32.233 32.500 -0.369 0.000 0.732 65 K HN 0.477 nan 8.250 nan 0.000 0.451 66 F N 1.530 121.468 119.950 -0.021 0.000 2.147 66 F HA -0.013 4.514 4.527 0.000 0.000 0.291 66 F C 2.310 178.099 175.800 -0.018 0.000 1.093 66 F CA 0.818 58.803 58.000 -0.024 0.000 1.263 66 F CB -0.487 38.497 39.000 -0.027 0.000 1.036 66 F HN 0.034 nan 8.300 nan 0.000 0.481 67 E N 0.132 120.444 120.200 0.187 0.000 2.070 67 E HA -0.308 4.042 4.350 0.000 0.000 0.197 67 E C 1.885 178.519 176.600 0.058 0.000 1.004 67 E CA 1.552 58.010 56.400 0.097 0.000 0.805 67 E CB -0.443 29.300 29.700 0.071 0.000 0.744 67 E HN 0.272 nan 8.360 nan 0.000 0.451 68 N N 0.611 119.331 118.700 0.034 0.000 2.094 68 N HA -0.199 4.541 4.740 0.000 0.000 0.191 68 N C 1.732 177.250 175.510 0.013 0.000 1.023 68 N CA 1.487 54.542 53.050 0.008 0.000 0.857 68 N CB -0.080 38.396 38.487 -0.019 0.000 1.013 68 N HN 0.100 nan 8.380 nan 0.000 0.426 69 M N -0.637 118.978 119.600 0.024 0.000 2.086 69 M HA -0.054 4.426 4.480 0.000 0.000 0.261 69 M C 2.145 178.465 176.300 0.034 0.000 1.067 69 M CA 1.754 57.071 55.300 0.028 0.000 1.116 69 M CB -0.701 31.930 32.600 0.053 0.000 1.348 69 M HN 0.328 nan 8.290 nan 0.000 0.407 70 G N -0.022 108.807 108.800 0.049 0.000 2.631 70 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 70 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 70 G C 1.544 176.459 174.900 0.024 0.000 1.214 70 G CA 1.404 46.526 45.100 0.036 0.000 0.785 70 G HN 0.581 nan 8.290 nan 0.000 0.596 71 A N -0.577 122.256 122.820 0.022 0.000 1.940 71 A HA -0.081 4.239 4.320 0.000 0.000 0.219 71 A C 2.375 179.964 177.584 0.009 0.000 1.176 71 A CA 2.059 54.105 52.037 0.014 0.000 0.631 71 A CB -0.363 18.644 19.000 0.012 0.000 0.814 71 A HN 0.359 nan 8.150 nan 0.000 0.446 72 Q N -1.089 118.715 119.800 0.007 0.000 2.291 72 Q HA -0.029 4.311 4.340 0.000 0.000 0.205 72 Q C 1.980 177.980 176.000 0.000 0.000 0.970 72 Q CA 1.155 56.958 55.803 0.001 0.000 0.876 72 Q CB -0.260 28.476 28.738 -0.003 0.000 0.935 72 Q HN 0.789 nan 8.270 nan 0.000 0.455 73 M N -0.600 119.004 119.600 0.006 0.000 2.257 73 M HA -0.102 4.378 4.480 0.000 0.000 0.260 73 M C 2.190 178.493 176.300 0.006 0.000 1.102 73 M CA 0.828 56.132 55.300 0.006 0.000 1.169 73 M CB -0.054 32.554 32.600 0.013 0.000 1.323 73 M HN 0.015 nan 8.290 nan 0.000 0.447 74 V N -0.167 119.753 119.914 0.011 0.000 2.453 74 V HA -0.304 3.816 4.120 0.000 0.000 0.252 74 V C 2.087 178.183 176.094 0.004 0.000 1.068 74 V CA 2.127 64.434 62.300 0.012 0.000 1.070 74 V CB -1.505 30.327 31.823 0.015 0.000 0.664 74 V HN 0.534 nan 8.190 nan 0.000 0.461 75 K N 0.638 121.038 120.400 0.000 0.000 2.293 75 K HA -0.297 4.023 4.320 0.000 0.000 0.204 75 K C 2.144 178.733 176.600 -0.019 0.000 1.045 75 K CA 2.076 58.359 56.287 -0.007 0.000 0.933 75 K CB -0.174 32.322 32.500 -0.007 0.000 0.736 75 K HN 0.718 nan 8.250 nan 0.000 0.463 76 E N 0.277 120.464 120.200 -0.022 0.000 2.299 76 E HA -0.103 4.247 4.350 0.000 0.000 0.193 76 E C 1.869 178.427 176.600 -0.070 0.000 0.998 76 E CA 0.624 56.996 56.400 -0.047 0.000 0.851 76 E CB 0.215 29.890 29.700 -0.041 0.000 0.795 76 E HN 0.306 nan 8.360 nan 0.000 0.492 77 V N 0.108 120.005 119.914 -0.028 0.000 2.270 77 V HA -0.142 3.978 4.120 0.000 0.000 0.245 77 V C 2.198 178.279 176.094 -0.022 0.000 1.043 77 V CA 2.046 64.343 62.300 -0.005 0.000 1.014 77 V CB -0.514 31.343 31.823 0.057 0.000 0.645 77 V HN 0.263 nan 8.190 nan 0.000 0.447 78 A N -0.315 122.499 122.820 -0.010 0.000 1.972 78 A HA -0.155 4.165 4.320 0.000 0.000 0.219 78 A C 2.573 180.136 177.584 -0.035 0.000 1.169 78 A CA 2.296 54.329 52.037 -0.007 0.000 0.635 78 A CB -1.000 17.999 19.000 -0.002 0.000 0.810 78 A HN 0.717 nan 8.150 nan 0.000 0.446 79 S N -1.004 114.661 115.700 -0.059 0.000 2.371 79 S HA -0.114 4.356 4.470 0.000 0.000 0.224 79 S C 2.204 176.729 174.600 -0.124 0.000 1.029 79 S CA 1.401 59.557 58.200 -0.074 0.000 0.978 79 S CB -0.250 62.910 63.200 -0.067 0.000 0.833 79 S HN 0.420 nan 8.310 nan 0.000 0.466 80 K N 1.412 121.677 120.400 -0.224 0.000 2.001 80 K HA 0.069 4.389 4.320 0.000 0.000 0.208 80 K C 2.356 178.717 176.600 -0.400 0.000 1.048 80 K CA 1.253 57.272 56.287 -0.447 0.000 0.932 80 K CB -1.127 30.878 32.500 -0.826 0.000 0.715 80 K HN 0.384 nan 8.250 nan 0.000 0.437 81 A N 2.285 124.985 122.820 -0.201 0.000 1.909 81 A HA -0.304 4.016 4.320 0.000 0.000 0.221 81 A C 2.084 179.708 177.584 0.067 0.000 1.223 81 A CA 2.390 54.502 52.037 0.125 0.000 0.658 81 A CB -1.090 17.996 19.000 0.143 0.000 0.831 81 A HN 0.571 nan 8.150 nan 0.000 0.462 82 N N -0.450 118.251 118.700 0.000 0.000 2.149 82 N HA -0.191 4.549 4.740 0.000 0.000 0.188 82 N C 0.910 176.426 175.510 0.009 0.000 1.019 82 N CA 1.750 54.795 53.050 -0.009 0.000 0.857 82 N CB -0.295 38.171 38.487 -0.035 0.000 0.997 82 N HN 0.543 nan 8.380 nan 0.000 0.426 83 D N 0.017 120.413 120.400 -0.006 0.000 2.277 83 D HA -0.027 4.613 4.640 0.000 0.000 0.208 83 D C 1.524 177.866 176.300 0.070 0.000 0.962 83 D CA 0.599 54.611 54.000 0.019 0.000 0.865 83 D CB 0.129 40.917 40.800 -0.020 0.000 0.939 83 D HN 0.392 nan 8.370 nan 0.000 0.510 84 A N 1.145 124.022 122.820 0.096 0.000 1.919 84 A HA 0.381 4.701 4.320 0.000 0.000 0.211 84 A C 2.203 179.878 177.584 0.151 0.000 1.310 84 A CA 1.070 53.197 52.037 0.151 0.000 0.651 84 A CB -0.573 18.595 19.000 0.279 0.000 0.996 84 A HN 0.172 nan 8.150 nan 0.000 0.479 85 A N -1.857 121.058 122.820 0.160 0.000 1.835 85 A HA 0.375 4.695 4.320 0.000 0.000 0.213 85 A C 2.085 179.770 177.584 0.168 0.000 1.210 85 A CA 2.195 54.315 52.037 0.138 0.000 0.605 85 A CB -1.011 18.061 19.000 0.119 0.000 0.860 85 A HN 1.969 nan 8.150 nan 0.000 0.447 86 G N -2.076 106.791 108.800 0.112 0.000 2.201 86 G HA2 -0.083 3.877 3.960 0.000 0.000 0.212 86 G HA3 -0.083 3.877 3.960 0.000 0.000 0.212 86 G C -0.149 174.727 174.900 -0.041 0.000 0.994 86 G CA 0.611 45.712 45.100 0.001 0.000 0.644 86 G HN 0.835 nan 8.290 nan 0.000 0.508 87 D N -2.061 118.353 120.400 0.023 0.000 2.677 87 D HA 0.556 5.196 4.640 0.000 0.000 0.298 87 D C 1.152 177.473 176.300 0.034 0.000 1.250 87 D CA 0.994 55.003 54.000 0.015 0.000 0.888 87 D CB 0.736 41.553 40.800 0.028 0.000 1.397 87 D HN 1.330 nan 8.370 nan 0.000 0.461 88 G N -0.331 108.486 108.800 0.028 0.000 2.179 88 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 88 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 88 G C 1.054 175.980 174.900 0.042 0.000 0.977 88 G CA 1.878 47.000 45.100 0.038 0.000 0.641 88 G HN 0.840 nan 8.290 nan 0.000 0.533 89 T N -2.170 112.403 114.554 0.032 0.000 2.720 89 T HA -0.137 4.213 4.350 0.000 0.000 0.268 89 T C 2.208 176.923 174.700 0.024 0.000 1.037 89 T CA 2.607 64.723 62.100 0.028 0.000 1.144 89 T CB -0.751 68.122 68.868 0.008 0.000 0.864 89 T HN 0.378 nan 8.240 nan 0.000 0.444 90 T N 1.636 116.201 114.554 0.018 0.000 2.737 90 T HA -0.082 4.268 4.350 0.000 0.000 0.265 90 T C 2.262 176.976 174.700 0.023 0.000 1.038 90 T CA 1.758 63.869 62.100 0.017 0.000 1.144 90 T CB -0.977 67.899 68.868 0.013 0.000 0.866 90 T HN 0.489 nan 8.240 nan 0.000 0.434 91 T N 2.031 116.601 114.554 0.026 0.000 2.622 91 T HA -0.119 4.231 4.350 0.000 0.000 0.266 91 T C 2.358 177.078 174.700 0.035 0.000 1.047 91 T CA 1.429 63.546 62.100 0.028 0.000 1.159 91 T CB -0.763 68.123 68.868 0.029 0.000 0.863 91 T HN 0.433 nan 8.240 nan 0.000 0.422 92 A N 1.148 123.996 122.820 0.047 0.000 1.894 92 A HA -0.274 4.046 4.320 0.000 0.000 0.220 92 A C 2.542 180.156 177.584 0.050 0.000 1.237 92 A CA 2.835 54.910 52.037 0.064 0.000 0.660 92 A CB -1.574 17.482 19.000 0.094 0.000 0.835 92 A HN 0.517 nan 8.150 nan 0.000 0.461 93 T N -0.574 114.003 114.554 0.038 0.000 2.759 93 T HA -0.109 4.241 4.350 0.000 0.000 0.269 93 T C 1.825 176.541 174.700 0.026 0.000 1.042 93 T CA 1.644 63.762 62.100 0.029 0.000 1.140 93 T CB -0.415 68.465 68.868 0.021 0.000 0.864 93 T HN 0.216 nan 8.240 nan 0.000 0.455 94 V N 0.989 120.918 119.914 0.024 0.000 2.667 94 V HA -0.017 4.103 4.120 0.000 0.000 0.252 94 V C 2.349 178.456 176.094 0.021 0.000 1.065 94 V CA 1.118 63.430 62.300 0.020 0.000 1.083 94 V CB -0.599 31.235 31.823 0.019 0.000 0.692 94 V HN 0.411 nan 8.190 nan 0.000 0.468 95 L N 0.122 121.360 121.223 0.026 0.000 2.044 95 L HA -0.056 4.284 4.340 0.000 0.000 0.205 95 L C 2.794 179.680 176.870 0.026 0.000 1.075 95 L CA 1.432 56.287 54.840 0.025 0.000 0.747 95 L CB -0.748 41.328 42.059 0.027 0.000 0.903 95 L HN 0.327 nan 8.230 nan 0.000 0.435 96 A N 0.436 123.275 122.820 0.032 0.000 1.892 96 A HA -0.328 3.992 4.320 0.000 0.000 0.218 96 A C 2.166 179.764 177.584 0.024 0.000 1.188 96 A CA 2.275 54.331 52.037 0.032 0.000 0.631 96 A CB -0.741 18.282 19.000 0.038 0.000 0.822 96 A HN 0.600 nan 8.150 nan 0.000 0.447 97 Q N -0.519 119.294 119.800 0.021 0.000 2.291 97 Q HA 0.171 4.511 4.340 0.000 0.000 0.205 97 Q C 1.690 177.699 176.000 0.015 0.000 0.970 97 Q CA 1.787 57.600 55.803 0.017 0.000 0.876 97 Q CB -0.373 28.375 28.738 0.016 0.000 0.935 97 Q HN 0.503 nan 8.270 nan 0.000 0.455 98 A N 0.761 123.591 122.820 0.016 0.000 1.887 98 A HA 0.084 4.404 4.320 0.000 0.000 0.212 98 A C 2.062 179.654 177.584 0.013 0.000 1.198 98 A CA 0.816 52.861 52.037 0.013 0.000 0.628 98 A CB -0.462 18.547 19.000 0.013 0.000 0.847 98 A HN 0.406 nan 8.150 nan 0.000 0.449 99 I N 0.068 120.648 120.570 0.015 0.000 2.118 99 I HA -0.319 3.851 4.170 0.000 0.000 0.241 99 I C 2.341 178.466 176.117 0.014 0.000 1.070 99 I CA 1.621 62.930 61.300 0.015 0.000 1.327 99 I CB -0.482 37.529 38.000 0.018 0.000 1.034 99 I HN 0.300 nan 8.210 nan 0.000 0.405 100 I N 0.441 121.021 120.570 0.016 0.000 2.127 100 I HA -0.321 3.849 4.170 0.000 0.000 0.241 100 I C 2.605 178.728 176.117 0.011 0.000 1.075 100 I CA 1.941 63.250 61.300 0.014 0.000 1.334 100 I CB -0.666 37.343 38.000 0.015 0.000 1.040 100 I HN 0.266 nan 8.210 nan 0.000 0.405 101 T N -0.161 114.400 114.554 0.011 0.000 2.720 101 T HA -0.173 4.177 4.350 0.000 0.000 0.268 101 T C 1.836 176.540 174.700 0.007 0.000 1.037 101 T CA 1.265 63.370 62.100 0.008 0.000 1.144 101 T CB -0.164 68.709 68.868 0.008 0.000 0.864 101 T HN 0.260 nan 8.240 nan 0.000 0.444 102 E N 0.605 120.809 120.200 0.008 0.000 2.051 102 E HA 0.077 4.427 4.350 0.000 0.000 0.189 102 E C 2.527 179.131 176.600 0.007 0.000 0.979 102 E CA 0.905 57.309 56.400 0.007 0.000 0.803 102 E CB -1.000 28.705 29.700 0.007 0.000 0.761 102 E HN 0.492 nan 8.360 nan 0.000 0.451 103 G N 2.044 110.849 108.800 0.009 0.000 2.672 103 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 103 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 103 G C 1.681 176.586 174.900 0.008 0.000 1.238 103 G CA 1.379 46.484 45.100 0.009 0.000 0.791 103 G HN 0.260 nan 8.290 nan 0.000 0.606 104 L N 0.267 121.494 121.223 0.007 0.000 2.129 104 L HA -0.135 4.205 4.340 0.000 0.000 0.212 104 L C 2.831 179.703 176.870 0.004 0.000 1.087 104 L CA 1.603 56.446 54.840 0.006 0.000 0.757 104 L CB -0.388 41.673 42.059 0.004 0.000 0.896 104 L HN 0.248 nan 8.230 nan 0.000 0.434 105 K N 0.189 120.592 120.400 0.004 0.000 2.148 105 K HA -0.153 4.167 4.320 0.000 0.000 0.204 105 K C 2.151 178.753 176.600 0.003 0.000 1.050 105 K CA 1.198 57.486 56.287 0.003 0.000 0.942 105 K CB 0.001 32.503 32.500 0.003 0.000 0.724 105 K HN 0.322 nan 8.250 nan 0.000 0.446 106 A N 0.385 123.208 122.820 0.004 0.000 1.898 106 A HA -0.055 4.265 4.320 0.000 0.000 0.214 106 A C 2.142 179.729 177.584 0.005 0.000 1.183 106 A CA 0.972 53.011 52.037 0.004 0.000 0.622 106 A CB -0.416 18.587 19.000 0.005 0.000 0.824 106 A HN 0.119 nan 8.150 nan 0.000 0.444 107 V N 0.087 120.004 119.914 0.005 0.000 2.392 107 V HA -0.262 3.858 4.120 0.000 0.000 0.249 107 V C 2.859 178.956 176.094 0.005 0.000 1.059 107 V CA 1.895 64.199 62.300 0.006 0.000 1.051 107 V CB -1.049 30.779 31.823 0.008 0.000 0.658 107 V HN 0.587 nan 8.190 nan 0.000 0.455 108 A N -0.553 122.269 122.820 0.003 0.000 2.206 108 A HA 0.269 4.589 4.320 0.000 0.000 0.211 108 A C 2.151 179.736 177.584 0.002 0.000 1.158 108 A CA 1.154 53.192 52.037 0.002 0.000 0.761 108 A CB -0.346 18.655 19.000 0.001 0.000 0.801 108 A HN 0.542 nan 8.150 nan 0.000 0.473 109 A N -1.868 120.953 122.820 0.002 0.000 2.218 109 A HA 0.431 4.751 4.320 0.000 0.000 0.209 109 A C 1.728 179.313 177.584 0.002 0.000 1.168 109 A CA 1.186 53.224 52.037 0.002 0.000 0.804 109 A CB -0.516 18.485 19.000 0.002 0.000 0.834 109 A HN 1.677 nan 8.150 nan 0.000 0.482 110 G N -2.042 106.759 108.800 0.002 0.000 2.179 110 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 110 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 110 G C 0.220 175.122 174.900 0.003 0.000 0.990 110 G CA 0.199 45.301 45.100 0.002 0.000 0.646 110 G HN 0.332 nan 8.290 nan 0.000 0.517 111 M N 1.031 120.633 119.600 0.004 0.000 2.252 111 M HA 0.266 4.746 4.480 0.000 0.000 0.321 111 M C 0.790 177.093 176.300 0.006 0.000 1.070 111 M CA 0.058 55.361 55.300 0.005 0.000 1.143 111 M CB 0.263 32.865 32.600 0.005 0.000 1.498 111 M HN 0.291 nan 8.290 nan 0.000 0.445 112 N N 3.232 121.935 118.700 0.006 0.000 2.402 112 N HA 0.214 4.954 4.740 0.000 0.000 0.252 112 N C -2.273 173.242 175.510 0.009 0.000 1.118 112 N CA -1.845 51.210 53.050 0.008 0.000 0.945 112 N CB 0.787 39.278 38.487 0.007 0.000 1.147 112 N HN 0.213 nan 8.380 nan 0.000 0.495 113 P HA -0.166 nan 4.420 nan 0.000 0.216 113 P C 1.284 178.591 177.300 0.012 0.000 1.153 113 P CA 1.082 64.189 63.100 0.012 0.000 0.858 113 P CB 0.122 31.831 31.700 0.014 0.000 0.789 114 M N -0.861 118.746 119.600 0.013 0.000 2.358 114 M HA -0.111 4.369 4.480 0.000 0.000 0.264 114 M C 1.042 177.349 176.300 0.011 0.000 1.064 114 M CA 1.638 56.946 55.300 0.013 0.000 1.093 114 M CB -0.975 31.633 32.600 0.013 0.000 1.401 114 M HN -0.214 nan 8.290 nan 0.000 0.440 115 D N -0.701 119.705 120.400 0.010 0.000 2.162 115 D HA 0.005 4.645 4.640 0.000 0.000 0.205 115 D C 2.018 178.323 176.300 0.008 0.000 0.964 115 D CA 0.998 55.003 54.000 0.008 0.000 0.847 115 D CB -0.188 40.616 40.800 0.007 0.000 0.988 115 D HN 0.332 nan 8.370 nan 0.000 0.480 116 L N 0.947 122.175 121.223 0.009 0.000 2.043 116 L HA -0.208 4.132 4.340 0.000 0.000 0.212 116 L C 2.483 179.359 176.870 0.010 0.000 1.075 116 L CA 1.226 56.071 54.840 0.009 0.000 0.752 116 L CB -0.371 41.694 42.059 0.009 0.000 0.891 116 L HN 0.024 nan 8.230 nan 0.000 0.432 117 K N 0.398 120.805 120.400 0.011 0.000 2.009 117 K HA -0.204 4.116 4.320 0.000 0.000 0.210 117 K C 2.310 178.917 176.600 0.011 0.000 1.049 117 K CA 1.442 57.737 56.287 0.013 0.000 0.929 117 K CB -0.052 32.457 32.500 0.014 0.000 0.714 117 K HN 0.181 nan 8.250 nan 0.000 0.440 118 R N -0.208 120.298 120.500 0.010 0.000 2.117 118 R HA -0.129 4.211 4.340 0.000 0.000 0.243 118 R C 2.408 178.712 176.300 0.007 0.000 1.143 118 R CA 1.383 57.488 56.100 0.009 0.000 0.968 118 R CB -0.589 29.715 30.300 0.008 0.000 0.863 118 R HN 0.443 nan 8.270 nan 0.000 0.444 119 G N 1.596 110.400 108.800 0.007 0.000 2.464 119 G HA2 -0.236 3.724 3.960 0.000 0.000 0.214 119 G HA3 -0.236 3.724 3.960 0.000 0.000 0.214 119 G C 1.471 176.375 174.900 0.006 0.000 1.218 119 G CA 0.615 45.718 45.100 0.006 0.000 0.794 119 G HN 0.134 nan 8.290 nan 0.000 0.542 120 I N 1.324 121.899 120.570 0.007 0.000 2.121 120 I HA -0.289 3.881 4.170 0.000 0.000 0.243 120 I C 2.412 178.532 176.117 0.006 0.000 1.047 120 I CA 1.879 63.184 61.300 0.008 0.000 1.308 120 I CB -0.157 37.849 38.000 0.011 0.000 1.015 120 I HN 0.118 nan 8.210 nan 0.000 0.410 121 D N 0.182 120.587 120.400 0.007 0.000 2.117 121 D HA -0.194 4.446 4.640 0.000 0.000 0.198 121 D C 2.096 178.398 176.300 0.002 0.000 0.982 121 D CA 1.139 55.143 54.000 0.006 0.000 0.828 121 D CB -0.253 40.552 40.800 0.008 0.000 0.967 121 D HN 0.343 nan 8.370 nan 0.000 0.464 122 K N 0.756 121.157 120.400 0.003 0.000 2.026 122 K HA -0.091 4.229 4.320 0.000 0.000 0.208 122 K C 2.062 178.662 176.600 -0.000 0.000 1.048 122 K CA 1.180 57.468 56.287 0.001 0.000 0.929 122 K CB -0.031 32.470 32.500 0.002 0.000 0.713 122 K HN -0.002 nan 8.250 nan 0.000 0.439 123 A N 0.725 123.546 122.820 0.001 0.000 1.892 123 A HA -0.154 4.166 4.320 0.000 0.000 0.218 123 A C 2.246 179.828 177.584 -0.002 0.000 1.188 123 A CA 1.879 53.916 52.037 0.000 0.000 0.631 123 A CB -0.778 18.223 19.000 0.002 0.000 0.822 123 A HN 0.195 nan 8.150 nan 0.000 0.447 124 V N -0.165 119.746 119.914 -0.004 0.000 2.407 124 V HA -0.214 3.906 4.120 0.000 0.000 0.248 124 V C 2.712 178.797 176.094 -0.014 0.000 1.055 124 V CA 2.399 64.693 62.300 -0.010 0.000 1.049 124 V CB -1.179 30.637 31.823 -0.012 0.000 0.662 124 V HN 0.649 nan 8.190 nan 0.000 0.455 125 T N 0.274 114.821 114.554 -0.011 0.000 2.833 125 T HA -0.128 4.222 4.350 0.000 0.000 0.269 125 T C 1.952 176.646 174.700 -0.010 0.000 1.054 125 T CA 1.489 63.581 62.100 -0.012 0.000 1.135 125 T CB -0.289 68.575 68.868 -0.007 0.000 0.869 125 T HN 0.573 nan 8.240 nan 0.000 0.466 126 A N 1.252 124.068 122.820 -0.007 0.000 1.903 126 A HA 0.456 4.776 4.320 0.000 0.000 0.213 126 A C 2.655 180.236 177.584 -0.006 0.000 1.185 126 A CA 1.223 53.258 52.037 -0.005 0.000 0.628 126 A CB -1.021 17.977 19.000 -0.002 0.000 0.830 126 A HN 0.462 nan 8.150 nan 0.000 0.446 127 A N -0.271 122.545 122.820 -0.007 0.000 1.940 127 A HA -0.040 4.280 4.320 0.000 0.000 0.219 127 A C 2.196 179.773 177.584 -0.012 0.000 1.176 127 A CA 1.868 53.901 52.037 -0.007 0.000 0.631 127 A CB -0.947 18.049 19.000 -0.007 0.000 0.814 127 A HN 0.375 nan 8.150 nan 0.000 0.446 128 V N 0.017 119.920 119.914 -0.018 0.000 2.343 128 V HA -0.219 3.901 4.120 0.000 0.000 0.247 128 V C 2.634 178.718 176.094 -0.016 0.000 1.051 128 V CA 2.204 64.490 62.300 -0.023 0.000 1.036 128 V CB -0.713 31.089 31.823 -0.035 0.000 0.654 128 V HN 0.479 nan 8.190 nan 0.000 0.451 129 E N -0.133 120.060 120.200 -0.012 0.000 2.085 129 E HA -0.188 4.162 4.350 0.000 0.000 0.194 129 E C 2.333 178.931 176.600 -0.005 0.000 0.994 129 E CA 1.047 57.443 56.400 -0.008 0.000 0.801 129 E CB -0.294 29.403 29.700 -0.006 0.000 0.743 129 E HN 0.524 nan 8.360 nan 0.000 0.453 130 E N 0.292 120.490 120.200 -0.004 0.000 2.077 130 E HA -0.106 4.244 4.350 0.000 0.000 0.193 130 E C 2.392 178.992 176.600 0.001 0.000 0.989 130 E CA 0.438 56.838 56.400 -0.000 0.000 0.800 130 E CB -0.279 29.422 29.700 0.001 0.000 0.746 130 E HN 0.286 nan 8.360 nan 0.000 0.452 131 L N 0.511 121.733 121.223 -0.002 0.000 2.079 131 L HA -0.212 4.128 4.340 0.000 0.000 0.210 131 L C 2.400 179.269 176.870 -0.001 0.000 1.081 131 L CA 1.200 56.039 54.840 -0.001 0.000 0.752 131 L CB -0.318 41.737 42.059 -0.006 0.000 0.896 131 L HN 0.007 nan 8.230 nan 0.000 0.433 132 K N -0.055 120.343 120.400 -0.004 0.000 2.211 132 K HA -0.141 4.179 4.320 0.000 0.000 0.204 132 K C 2.055 178.656 176.600 0.000 0.000 1.047 132 K CA 1.304 57.589 56.287 -0.003 0.000 0.935 132 K CB -0.285 32.213 32.500 -0.004 0.000 0.728 132 K HN 0.342 nan 8.250 nan 0.000 0.452 133 A N 0.073 122.894 122.820 0.001 0.000 1.843 133 A HA -0.078 4.242 4.320 0.000 0.000 0.213 133 A C 1.970 179.558 177.584 0.006 0.000 1.202 133 A CA 0.986 53.025 52.037 0.003 0.000 0.607 133 A CB -0.650 18.352 19.000 0.003 0.000 0.847 133 A HN 0.163 nan 8.150 nan 0.000 0.445 134 L N 0.676 121.904 121.223 0.007 0.000 2.079 134 L HA -0.082 4.258 4.340 0.000 0.000 0.210 134 L C 1.789 178.666 176.870 0.010 0.000 1.081 134 L CA 1.528 56.375 54.840 0.010 0.000 0.752 134 L CB -0.624 41.443 42.059 0.012 0.000 0.896 134 L HN 0.398 nan 8.230 nan 0.000 0.433 135 S N -0.325 115.380 115.700 0.008 0.000 2.563 135 S HA 0.233 4.703 4.470 0.000 0.000 0.294 135 S C -0.189 174.415 174.600 0.008 0.000 1.279 135 S CA -0.377 57.827 58.200 0.008 0.000 1.069 135 S CB 0.125 63.328 63.200 0.005 0.000 0.828 135 S HN 0.164 nan 8.310 nan 0.000 0.497 136 V N 3.130 123.050 119.914 0.009 0.000 2.628 136 V HA 0.724 4.844 4.120 0.000 0.000 0.306 136 V C -2.639 173.460 176.094 0.007 0.000 1.045 136 V CA -2.738 59.567 62.300 0.008 0.000 0.905 136 V CB 0.831 32.659 31.823 0.010 0.000 0.997 136 V HN 0.691 nan 8.190 nan 0.000 0.436 137 P HA 0.153 nan 4.420 nan 0.000 0.270 137 P C -0.595 176.708 177.300 0.006 0.000 1.221 137 P CA -0.007 63.096 63.100 0.005 0.000 0.788 137 P CB 0.313 32.015 31.700 0.004 0.000 0.904 138 C N 1.812 121.115 119.300 0.006 0.000 2.660 138 C HA 0.554 5.014 4.460 0.000 0.000 0.336 138 C C 0.948 175.941 174.990 0.005 0.000 1.058 138 C CA 0.576 59.598 59.018 0.006 0.000 1.368 138 C CB -0.709 27.036 27.740 0.007 0.000 1.884 138 C HN 0.695 nan 8.230 nan 0.000 0.454 139 S N 2.262 117.964 115.700 0.004 0.000 2.769 139 S HA 0.203 4.673 4.470 0.000 0.000 0.258 139 S C -0.018 174.584 174.600 0.002 0.000 1.080 139 S CA 0.220 58.422 58.200 0.003 0.000 0.943 139 S CB -0.332 62.870 63.200 0.002 0.000 0.893 139 S HN 0.862 nan 8.310 nan 0.000 0.490 140 D N 2.258 122.659 120.400 0.003 0.000 2.382 140 D HA 0.283 4.923 4.640 0.000 0.000 0.245 140 D C 0.629 176.931 176.300 0.003 0.000 1.120 140 D CA -0.050 53.952 54.000 0.003 0.000 0.890 140 D CB 1.303 42.105 40.800 0.003 0.000 1.201 140 D HN 0.090 nan 8.370 nan 0.000 0.433 141 S N 1.318 117.019 115.700 0.002 0.000 2.392 141 S HA -0.248 4.222 4.470 0.000 0.000 0.232 141 S C 1.606 176.208 174.600 0.003 0.000 1.041 141 S CA 1.583 59.784 58.200 0.002 0.000 1.026 141 S CB -0.241 62.960 63.200 0.002 0.000 0.845 141 S HN 0.674 nan 8.310 nan 0.000 0.465 142 K N 1.074 121.475 120.400 0.003 0.000 2.026 142 K HA -0.059 4.261 4.320 0.000 0.000 0.208 142 K C 2.225 178.827 176.600 0.003 0.000 1.048 142 K CA 1.229 57.518 56.287 0.002 0.000 0.929 142 K CB -0.359 32.142 32.500 0.002 0.000 0.713 142 K HN 0.298 nan 8.250 nan 0.000 0.439 143 A N 1.251 124.073 122.820 0.004 0.000 1.902 143 A HA -0.119 4.201 4.320 0.000 0.000 0.217 143 A C 2.110 179.698 177.584 0.006 0.000 1.181 143 A CA 1.408 53.449 52.037 0.005 0.000 0.623 143 A CB -0.562 18.441 19.000 0.006 0.000 0.818 143 A HN 0.358 nan 8.150 nan 0.000 0.443 144 I N -0.192 120.381 120.570 0.006 0.000 2.127 144 I HA -0.317 3.853 4.170 0.000 0.000 0.241 144 I C 2.984 179.106 176.117 0.008 0.000 1.075 144 I CA 1.162 62.466 61.300 0.007 0.000 1.334 144 I CB -0.304 37.699 38.000 0.006 0.000 1.040 144 I HN 0.364 nan 8.210 nan 0.000 0.405 145 A N -0.187 122.637 122.820 0.006 0.000 1.986 145 A HA -0.303 4.017 4.320 0.000 0.000 0.220 145 A C 2.209 179.796 177.584 0.005 0.000 1.171 145 A CA 1.855 53.895 52.037 0.005 0.000 0.640 145 A CB -0.616 18.386 19.000 0.003 0.000 0.811 145 A HN 0.514 nan 8.150 nan 0.000 0.451 146 Q N -0.745 119.058 119.800 0.004 0.000 2.049 146 Q HA -0.091 4.249 4.340 0.000 0.000 0.198 146 Q C 2.325 178.328 176.000 0.005 0.000 0.971 146 Q CA 1.820 57.624 55.803 0.003 0.000 0.833 146 Q CB -0.447 28.292 28.738 0.002 0.000 0.896 146 Q HN 0.752 nan 8.270 nan 0.000 0.434 147 V N -1.215 118.704 119.914 0.009 0.000 2.295 147 V HA -0.133 3.987 4.120 0.000 0.000 0.246 147 V C 1.982 178.085 176.094 0.015 0.000 1.049 147 V CA 2.286 64.594 62.300 0.013 0.000 1.024 147 V CB -1.557 30.276 31.823 0.016 0.000 0.648 147 V HN 0.382 nan 8.190 nan 0.000 0.447 148 G N -0.065 108.744 108.800 0.016 0.000 2.574 148 G HA2 -0.337 3.623 3.960 0.000 0.000 0.220 148 G HA3 -0.337 3.623 3.960 0.000 0.000 0.220 148 G C 1.616 176.524 174.900 0.013 0.000 1.173 148 G CA 2.031 47.142 45.100 0.017 0.000 0.772 148 G HN 0.535 nan 8.290 nan 0.000 0.585 149 T N 0.895 115.453 114.554 0.007 0.000 2.746 149 T HA -0.087 4.263 4.350 0.000 0.000 0.267 149 T C 2.386 177.087 174.700 0.001 0.000 1.039 149 T CA 1.224 63.326 62.100 0.003 0.000 1.142 149 T CB -0.145 68.722 68.868 -0.001 0.000 0.866 149 T HN 0.159 nan 8.240 nan 0.000 0.444 150 I N 0.618 121.189 120.570 0.002 0.000 2.439 150 I HA -0.057 4.113 4.170 0.000 0.000 0.251 150 I C 2.612 178.731 176.117 0.004 0.000 1.139 150 I CA 0.756 62.056 61.300 -0.000 0.000 1.438 150 I CB -0.380 37.620 38.000 -0.000 0.000 1.085 150 I HN 0.132 nan 8.210 nan 0.000 0.427 151 S N 0.251 115.956 115.700 0.010 0.000 2.368 151 S HA -0.064 4.406 4.470 0.000 0.000 0.225 151 S C 1.790 176.396 174.600 0.009 0.000 1.030 151 S CA 1.196 59.404 58.200 0.013 0.000 0.999 151 S CB -0.243 62.971 63.200 0.023 0.000 0.844 151 S HN 0.424 nan 8.310 nan 0.000 0.459 152 A N 1.175 124.000 122.820 0.008 0.000 2.734 152 A HA 0.361 4.681 4.320 0.000 0.000 0.279 152 A C 0.513 178.098 177.584 0.001 0.000 1.386 152 A CA -0.136 51.904 52.037 0.006 0.000 0.987 152 A CB -1.292 17.713 19.000 0.008 0.000 1.041 152 A HN 0.748 nan 8.150 nan 0.000 0.569 153 N N 0.407 119.106 118.700 -0.000 0.000 2.705 153 N HA -0.220 4.520 4.740 0.000 0.000 0.255 153 N C -0.121 175.385 175.510 -0.007 0.000 1.008 153 N CA 0.467 53.515 53.050 -0.004 0.000 0.742 153 N CB -0.810 37.675 38.487 -0.004 0.000 0.906 153 N HN 0.470 nan 8.380 nan 0.000 0.541 154 S N -0.360 115.335 115.700 -0.008 0.000 3.812 154 S HA -0.194 4.276 4.470 0.000 0.000 0.341 154 S C -0.647 173.947 174.600 -0.010 0.000 1.057 154 S CA 0.918 59.110 58.200 -0.012 0.000 1.015 154 S CB -0.665 62.523 63.200 -0.019 0.000 0.893 154 S HN 0.677 nan 8.310 nan 0.000 0.476 155 D N 0.929 121.325 120.400 -0.006 0.000 2.472 155 D HA 0.285 4.925 4.640 0.000 0.000 0.234 155 D C 1.098 177.397 176.300 -0.003 0.000 1.088 155 D CA -0.480 53.517 54.000 -0.004 0.000 0.882 155 D CB 0.575 41.374 40.800 -0.001 0.000 1.037 155 D HN 0.397 nan 8.370 nan 0.000 0.520 156 E N 0.959 121.157 120.200 -0.005 0.000 2.171 156 E HA -0.158 4.192 4.350 0.000 0.000 0.197 156 E C 1.186 177.785 176.600 -0.001 0.000 0.997 156 E CA 1.344 57.742 56.400 -0.004 0.000 0.810 156 E CB 0.378 30.075 29.700 -0.005 0.000 0.738 156 E HN 0.501 nan 8.360 nan 0.000 0.467 157 T N 0.326 114.879 114.554 -0.001 0.000 2.857 157 T HA -0.088 4.262 4.350 0.000 0.000 0.266 157 T C 2.127 176.828 174.700 0.003 0.000 1.048 157 T CA 0.914 63.015 62.100 0.001 0.000 1.139 157 T CB -0.141 68.728 68.868 0.001 0.000 0.874 157 T HN -0.004 nan 8.240 nan 0.000 0.455 158 V N 1.709 121.626 119.914 0.004 0.000 2.358 158 V HA -0.043 4.077 4.120 0.000 0.000 0.246 158 V C 2.897 178.997 176.094 0.009 0.000 1.047 158 V CA 1.801 64.106 62.300 0.008 0.000 1.035 158 V CB -1.549 30.280 31.823 0.010 0.000 0.658 158 V HN 0.567 nan 8.190 nan 0.000 0.452 159 G N 0.344 109.148 108.800 0.007 0.000 2.545 159 G HA2 -0.385 3.575 3.960 0.000 0.000 0.217 159 G HA3 -0.385 3.575 3.960 0.000 0.000 0.217 159 G C 1.561 176.464 174.900 0.006 0.000 1.218 159 G CA 1.434 46.538 45.100 0.007 0.000 0.787 159 G HN 0.453 nan 8.290 nan 0.000 0.571 160 K N -0.175 120.228 120.400 0.004 0.000 2.089 160 K HA -0.108 4.212 4.320 0.000 0.000 0.210 160 K C 2.337 178.939 176.600 0.004 0.000 1.048 160 K CA 1.156 57.445 56.287 0.003 0.000 0.926 160 K CB -0.686 31.815 32.500 0.001 0.000 0.714 160 K HN 0.254 nan 8.250 nan 0.000 0.448 161 L N 0.378 121.604 121.223 0.005 0.000 2.056 161 L HA 0.042 4.382 4.340 0.000 0.000 0.207 161 L C 2.082 178.956 176.870 0.007 0.000 1.078 161 L CA 1.513 56.356 54.840 0.006 0.000 0.749 161 L CB -0.457 41.606 42.059 0.007 0.000 0.901 161 L HN 0.265 nan 8.230 nan 0.000 0.433 162 I N -1.006 119.570 120.570 0.009 0.000 2.286 162 I HA -0.240 3.930 4.170 0.000 0.000 0.245 162 I C 2.527 178.648 176.117 0.007 0.000 1.104 162 I CA 1.062 62.368 61.300 0.010 0.000 1.397 162 I CB -0.451 37.558 38.000 0.015 0.000 1.072 162 I HN 0.252 nan 8.210 nan 0.000 0.417 163 A N 0.237 123.061 122.820 0.006 0.000 1.883 163 A HA -0.275 4.045 4.320 0.000 0.000 0.217 163 A C 2.239 179.825 177.584 0.003 0.000 1.186 163 A CA 1.934 53.974 52.037 0.004 0.000 0.624 163 A CB -0.676 18.327 19.000 0.004 0.000 0.822 163 A HN 0.439 nan 8.150 nan 0.000 0.444 164 E N -0.569 119.633 120.200 0.003 0.000 2.110 164 E HA -0.116 4.234 4.350 0.000 0.000 0.193 164 E C 2.324 178.925 176.600 0.002 0.000 0.988 164 E CA 0.823 57.224 56.400 0.002 0.000 0.804 164 E CB -0.248 29.453 29.700 0.002 0.000 0.745 164 E HN 0.638 nan 8.360 nan 0.000 0.458 165 A N 1.132 123.953 122.820 0.003 0.000 1.845 165 A HA -0.217 4.103 4.320 0.000 0.000 0.215 165 A C 2.170 179.755 177.584 0.001 0.000 1.195 165 A CA 1.565 53.603 52.037 0.002 0.000 0.616 165 A CB -0.556 18.446 19.000 0.004 0.000 0.832 165 A HN 0.144 nan 8.150 nan 0.000 0.443 166 M N -0.875 118.725 119.600 0.000 0.000 2.144 166 M HA -0.209 4.271 4.480 0.000 0.000 0.260 166 M C 1.865 178.164 176.300 -0.001 0.000 1.067 166 M CA 2.077 57.376 55.300 -0.001 0.000 1.095 166 M CB -0.670 31.929 32.600 -0.001 0.000 1.365 166 M HN 0.547 nan 8.290 nan 0.000 0.406 167 D N 0.289 120.688 120.400 -0.000 0.000 2.149 167 D HA -0.160 4.480 4.640 0.000 0.000 0.198 167 D C 1.904 178.204 176.300 -0.001 0.000 0.990 167 D CA 1.397 55.397 54.000 -0.001 0.000 0.839 167 D CB 0.223 41.023 40.800 0.000 0.000 0.948 167 D HN 0.166 nan 8.370 nan 0.000 0.460 168 K N -0.942 119.457 120.400 -0.001 0.000 2.202 168 K HA 0.052 4.372 4.320 0.000 0.000 0.201 168 K C 1.918 178.517 176.600 -0.001 0.000 1.051 168 K CA 0.672 56.959 56.287 -0.001 0.000 0.977 168 K CB 0.439 32.939 32.500 -0.001 0.000 0.792 168 K HN 0.125 nan 8.250 nan 0.000 0.469 169 V N -2.735 117.179 119.914 -0.001 0.000 2.788 169 V HA 0.318 4.438 4.120 0.000 0.000 0.251 169 V C 1.028 177.120 176.094 -0.003 0.000 1.068 169 V CA 0.658 62.957 62.300 -0.002 0.000 1.090 169 V CB -0.788 31.034 31.823 -0.002 0.000 0.710 169 V HN 0.355 nan 8.190 nan 0.000 0.467 170 G N 0.389 109.187 108.800 -0.003 0.000 2.472 170 G HA2 -0.184 3.776 3.960 0.000 0.000 0.205 170 G HA3 -0.184 3.776 3.960 0.000 0.000 0.205 170 G C 0.166 175.062 174.900 -0.006 0.000 1.270 170 G CA 0.196 45.294 45.100 -0.004 0.000 0.974 170 G HN 0.288 nan 8.290 nan 0.000 0.542 171 K N 0.078 120.474 120.400 -0.006 0.000 2.168 171 K HA 0.161 4.481 4.320 0.000 0.000 0.201 171 K C 1.580 178.174 176.600 -0.011 0.000 1.049 171 K CA 0.924 57.206 56.287 -0.008 0.000 0.974 171 K CB 0.096 32.591 32.500 -0.007 0.000 0.792 171 K HN 0.442 nan 8.250 nan 0.000 0.463 172 E N 1.022 121.216 120.200 -0.010 0.000 2.320 172 E HA 0.059 4.409 4.350 0.000 0.000 0.189 172 E C -0.012 176.580 176.600 -0.012 0.000 1.100 172 E CA -0.123 56.270 56.400 -0.012 0.000 1.009 172 E CB 0.600 30.293 29.700 -0.011 0.000 1.145 172 E HN 0.200 nan 8.360 nan 0.000 0.454 173 G N 0.260 109.053 108.800 -0.011 0.000 2.481 173 G HA2 0.441 4.401 3.960 0.000 0.000 0.315 173 G HA3 0.441 4.401 3.960 0.000 0.000 0.315 173 G C -0.390 174.504 174.900 -0.011 0.000 1.231 173 G CA -0.469 44.626 45.100 -0.009 0.000 0.968 173 G HN -0.025 nan 8.290 nan 0.000 0.482 174 V N 1.151 121.059 119.914 -0.008 0.000 2.539 174 V HA 0.535 4.655 4.120 0.000 0.000 0.292 174 V C -0.102 175.989 176.094 -0.004 0.000 1.045 174 V CA -0.513 61.782 62.300 -0.009 0.000 0.945 174 V CB 1.386 33.206 31.823 -0.005 0.000 0.993 174 V HN 0.572 nan 8.190 nan 0.000 0.464 175 I N 3.462 124.028 120.570 -0.006 0.000 2.447 175 I HA 0.478 4.648 4.170 0.000 0.000 0.287 175 I C 0.171 176.293 176.117 0.007 0.000 1.023 175 I CA -0.121 61.180 61.300 0.001 0.000 1.083 175 I CB 2.228 40.228 38.000 -0.000 0.000 1.245 175 I HN 0.786 nan 8.210 nan 0.000 0.434 176 T N 2.792 117.355 114.554 0.015 0.000 2.950 176 T HA 0.733 5.083 4.350 0.000 0.000 0.288 176 T C -0.589 174.127 174.700 0.027 0.000 1.035 176 T CA -0.943 61.172 62.100 0.025 0.000 1.028 176 T CB 2.432 71.316 68.868 0.027 0.000 1.109 176 T HN 0.323 nan 8.240 nan 0.000 0.514 177 V N 1.039 120.973 119.914 0.034 0.000 2.577 177 V HA 0.697 4.817 4.120 0.000 0.000 0.303 177 V C -1.448 174.663 176.094 0.027 0.000 1.042 177 V CA -0.527 61.792 62.300 0.031 0.000 0.872 177 V CB 1.357 33.203 31.823 0.038 0.000 0.998 177 V HN 1.111 nan 8.190 nan 0.000 0.423 178 E N 3.642 123.854 120.200 0.021 0.000 2.445 178 E HA 0.543 4.893 4.350 0.000 0.000 0.273 178 E C -1.685 174.923 176.600 0.014 0.000 0.961 178 E CA -1.137 55.273 56.400 0.018 0.000 0.807 178 E CB 1.186 30.895 29.700 0.016 0.000 1.362 178 E HN 0.594 nan 8.360 nan 0.000 0.453 179 D N 0.864 121.271 120.400 0.012 0.000 2.425 179 D HA 0.254 4.894 4.640 0.000 0.000 0.247 179 D C 0.108 176.413 176.300 0.007 0.000 1.147 179 D CA 0.252 54.257 54.000 0.009 0.000 0.879 179 D CB 1.067 41.873 40.800 0.008 0.000 1.179 179 D HN 0.523 nan 8.370 nan 0.000 0.456 180 G N 0.080 108.883 108.800 0.006 0.000 2.502 180 G HA2 0.357 4.317 3.960 0.000 0.000 0.305 180 G HA3 0.357 4.317 3.960 0.000 0.000 0.305 180 G C 1.081 175.982 174.900 0.003 0.000 1.190 180 G CA -0.270 44.832 45.100 0.004 0.000 0.933 180 G HN 0.416 nan 8.290 nan 0.000 0.503 181 T N -1.499 113.055 114.554 0.001 0.000 2.866 181 T HA 0.210 4.560 4.350 0.000 0.000 0.250 181 T C 1.624 176.324 174.700 0.001 0.000 1.033 181 T CA 0.938 63.039 62.100 0.001 0.000 1.145 181 T CB -0.545 68.323 68.868 -0.001 0.000 0.866 181 T HN 0.727 nan 8.240 nan 0.000 0.434 182 G N 0.658 109.458 108.800 0.000 0.000 2.489 182 G HA2 0.465 4.425 3.960 0.000 0.000 0.271 182 G HA3 0.465 4.425 3.960 0.000 0.000 0.271 182 G C 0.568 175.469 174.900 0.001 0.000 1.427 182 G CA -0.546 44.554 45.100 0.000 0.000 1.057 182 G HN 0.332 nan 8.290 nan 0.000 0.532 183 L N -0.739 120.485 121.223 0.000 0.000 2.477 183 L HA 0.139 4.479 4.340 0.000 0.000 0.220 183 L C 0.531 177.401 176.870 0.001 0.000 1.106 183 L CA 0.641 55.482 54.840 0.000 0.000 0.851 183 L CB -0.162 41.897 42.059 -0.000 0.000 0.994 183 L HN 0.513 nan 8.230 nan 0.000 0.462 184 Q N -0.594 119.206 119.800 0.000 0.000 2.301 184 Q HA 0.319 4.659 4.340 0.000 0.000 0.267 184 Q C -0.706 175.295 176.000 0.001 0.000 1.035 184 Q CA -0.747 55.057 55.803 0.001 0.000 0.856 184 Q CB 0.843 29.581 28.738 0.000 0.000 1.337 184 Q HN -0.029 nan 8.270 nan 0.000 0.450 185 D N 1.043 121.444 120.400 0.002 0.000 2.382 185 D HA 0.107 4.747 4.640 0.000 0.000 0.240 185 D C -0.514 175.787 176.300 0.003 0.000 1.146 185 D CA 0.209 54.211 54.000 0.003 0.000 0.897 185 D CB 0.930 41.733 40.800 0.004 0.000 1.197 185 D HN 0.586 nan 8.370 nan 0.000 0.432 186 E N 0.530 120.731 120.200 0.003 0.000 2.321 186 E HA 0.340 4.690 4.350 0.000 0.000 0.278 186 E C -1.882 174.720 176.600 0.003 0.000 0.902 186 E CA -0.770 55.631 56.400 0.002 0.000 0.758 186 E CB 1.813 31.514 29.700 0.001 0.000 1.213 186 E HN 0.166 nan 8.360 nan 0.000 0.426 187 L N 4.057 125.281 121.223 0.002 0.000 2.287 187 L HA 0.517 4.857 4.340 0.000 0.000 0.287 187 L C -1.419 175.452 176.870 0.001 0.000 1.022 187 L CA -0.170 54.671 54.840 0.002 0.000 0.814 187 L CB 1.390 43.451 42.059 0.003 0.000 1.217 187 L HN 0.426 nan 8.230 nan 0.000 0.420 188 D N 4.442 124.842 120.400 0.001 0.000 2.308 188 D HA 0.443 5.083 4.640 0.000 0.000 0.242 188 D C -1.018 175.281 176.300 -0.001 0.000 1.059 188 D CA -0.050 53.949 54.000 -0.001 0.000 0.830 188 D CB 2.550 43.349 40.800 -0.002 0.000 1.161 188 D HN 0.274 nan 8.370 nan 0.000 0.494 189 V N 2.639 122.552 119.914 -0.002 0.000 2.409 189 V HA 0.276 4.396 4.120 0.000 0.000 0.291 189 V C 0.089 176.181 176.094 -0.003 0.000 1.020 189 V CA -0.822 61.477 62.300 -0.001 0.000 0.848 189 V CB 2.013 33.835 31.823 -0.001 0.000 0.990 189 V HN 0.265 nan 8.190 nan 0.000 0.430 190 V N 4.575 124.488 119.914 -0.001 0.000 2.383 190 V HA 0.406 4.526 4.120 0.000 0.000 0.275 190 V C 0.210 176.305 176.094 0.001 0.000 1.036 190 V CA -0.690 61.609 62.300 -0.002 0.000 0.889 190 V CB 1.252 33.074 31.823 -0.003 0.000 0.985 190 V HN 0.778 nan 8.190 nan 0.000 0.459 191 E N 3.020 123.220 120.200 -0.000 0.000 2.301 191 E HA 0.548 4.898 4.350 0.000 0.000 0.275 191 E C 0.842 177.446 176.600 0.007 0.000 1.030 191 E CA 0.819 57.220 56.400 0.002 0.000 0.852 191 E CB 1.734 31.433 29.700 -0.001 0.000 1.060 191 E HN 0.958 nan 8.360 nan 0.000 0.401 192 G N 2.705 111.511 108.800 0.009 0.000 2.528 192 G HA2 -0.316 3.644 3.960 0.000 0.000 0.262 192 G HA3 -0.316 3.644 3.960 0.000 0.000 0.262 192 G C -0.136 174.780 174.900 0.027 0.000 1.200 192 G CA 0.279 45.389 45.100 0.016 0.000 0.951 192 G HN 0.534 nan 8.290 nan 0.000 0.566 193 M N 0.977 120.603 119.600 0.044 0.000 2.364 193 M HA 0.678 5.158 4.480 0.000 0.000 0.334 193 M C -0.395 175.967 176.300 0.103 0.000 1.107 193 M CA -0.573 54.771 55.300 0.074 0.000 0.988 193 M CB 1.572 34.223 32.600 0.084 0.000 1.673 193 M HN 0.910 nan 8.290 nan 0.000 0.441 194 Q N 4.529 124.400 119.800 0.118 0.000 2.377 194 Q HA 0.610 4.950 4.340 0.000 0.000 0.279 194 Q C -2.231 173.875 176.000 0.177 0.000 1.049 194 Q CA -0.693 55.160 55.803 0.083 0.000 0.825 194 Q CB 2.396 31.123 28.738 -0.018 0.000 1.401 194 Q HN 0.735 nan 8.270 nan 0.000 0.404 195 F N -0.664 119.276 119.950 -0.016 0.000 2.613 195 F HA 0.502 5.029 4.527 -0.000 0.000 0.314 195 F C -0.800 174.988 175.800 -0.020 0.000 1.075 195 F CA -1.221 56.766 58.000 -0.021 0.000 0.945 195 F CB 1.100 40.083 39.000 -0.029 0.000 1.310 195 F HN 0.324 nan 8.300 nan 0.000 0.467 196 D N 2.486 122.955 120.400 0.115 0.000 2.441 196 D HA 0.223 4.863 4.640 0.000 0.000 0.243 196 D C -0.514 175.805 176.300 0.033 0.000 1.257 196 D CA 0.507 54.521 54.000 0.023 0.000 1.027 196 D CB 0.264 41.102 40.800 0.063 0.000 1.084 196 D HN 0.461 nan 8.370 nan 0.000 0.514 197 R N 0.444 120.869 120.500 -0.125 0.000 2.523 197 R HA 0.432 4.772 4.340 0.000 0.000 0.278 197 R C -0.508 175.683 176.300 -0.182 0.000 1.150 197 R CA -0.534 55.520 56.100 -0.077 0.000 0.987 197 R CB 1.482 31.851 30.300 0.116 0.000 1.232 197 R HN 0.289 nan 8.270 nan 0.000 0.424 198 G N 1.981 110.684 108.800 -0.161 0.000 2.462 198 G HA2 0.371 4.331 3.960 0.000 0.000 0.319 198 G HA3 0.371 4.331 3.960 0.000 0.000 0.319 198 G C -0.868 173.930 174.900 -0.171 0.000 1.171 198 G CA -0.597 44.324 45.100 -0.298 0.000 0.920 198 G HN 0.530 nan 8.290 nan 0.000 0.499 199 Y N -0.615 119.692 120.300 0.013 0.000 2.702 199 Y HA 0.261 4.811 4.550 0.000 0.000 0.336 199 Y C 1.108 177.030 175.900 0.038 0.000 1.235 199 Y CA -0.960 57.171 58.100 0.050 0.000 1.492 199 Y CB 0.324 38.834 38.460 0.084 0.000 1.308 199 Y HN 0.212 nan 8.280 nan 0.000 0.589 200 L N 1.626 123.005 121.223 0.259 0.000 2.375 200 L HA 0.056 4.396 4.340 0.000 0.000 0.215 200 L C 1.095 178.065 176.870 0.168 0.000 1.108 200 L CA 0.882 55.825 54.840 0.172 0.000 0.830 200 L CB 0.017 42.141 42.059 0.110 0.000 0.959 200 L HN 0.752 nan 8.230 nan 0.000 0.457 201 S N 0.851 116.655 115.700 0.175 0.000 2.528 201 S HA 0.300 4.770 4.470 0.000 0.000 0.303 201 S C -1.536 173.024 174.600 -0.067 0.000 1.123 201 S CA -1.564 56.685 58.200 0.083 0.000 1.138 201 S CB 0.798 64.035 63.200 0.062 0.000 0.984 201 S HN -0.065 nan 8.310 nan 0.000 0.474 202 P HA -0.061 nan 4.420 nan 0.000 0.223 202 P C 0.150 177.170 177.300 -0.468 0.000 1.151 202 P CA 0.785 63.590 63.100 -0.492 0.000 0.787 202 P CB -0.179 31.302 31.700 -0.364 0.000 0.788 203 Y N -1.458 118.796 120.300 -0.077 0.000 2.581 203 Y HA 0.196 4.746 4.550 0.000 0.000 0.346 203 Y C 1.730 177.664 175.900 0.057 0.000 1.147 203 Y CA -0.012 58.074 58.100 -0.024 0.000 1.353 203 Y CB -1.279 37.182 38.460 0.002 0.000 1.187 203 Y HN -0.010 nan 8.280 nan 0.000 0.505 204 F N -1.029 118.840 119.950 -0.135 0.000 2.778 204 F HA 0.301 4.828 4.527 0.000 0.000 0.314 204 F C 0.645 176.365 175.800 -0.134 0.000 1.073 204 F CA -0.297 57.637 58.000 -0.110 0.000 1.218 204 F CB 0.568 39.501 39.000 -0.111 0.000 1.037 204 F HN -0.188 nan 8.300 nan 0.000 0.594 205 I N 4.430 124.806 120.570 -0.325 0.000 3.247 205 I HA -0.260 3.910 4.170 0.000 0.000 0.309 205 I C 0.880 176.830 176.117 -0.279 0.000 1.246 205 I CA 0.562 61.657 61.300 -0.341 0.000 1.384 205 I CB 0.011 37.871 38.000 -0.234 0.000 1.401 205 I HN 0.400 nan 8.210 nan 0.000 0.520 206 N N 6.638 125.121 118.700 -0.361 0.000 2.314 206 N HA -0.004 4.736 4.740 0.000 0.000 0.200 206 N C -0.136 175.290 175.510 -0.140 0.000 1.135 206 N CA 0.054 52.961 53.050 -0.239 0.000 0.835 206 N CB 0.535 38.852 38.487 -0.283 0.000 0.989 206 N HN 0.479 nan 8.380 nan 0.000 0.478 207 K N 1.002 121.328 120.400 -0.123 0.000 2.803 207 K HA 0.262 4.582 4.320 0.000 0.000 0.229 207 K C -2.353 174.214 176.600 -0.055 0.000 1.084 207 K CA -1.177 55.066 56.287 -0.074 0.000 1.063 207 K CB 2.326 34.788 32.500 -0.064 0.000 1.254 207 K HN -0.136 nan 8.250 nan 0.000 0.551 208 P HA -0.096 nan 4.420 nan 0.000 0.231 208 P C 0.587 177.877 177.300 -0.017 0.000 1.158 208 P CA 0.942 64.024 63.100 -0.029 0.000 0.763 208 P CB 0.551 32.239 31.700 -0.020 0.000 0.805 209 E N -0.756 119.433 120.200 -0.019 0.000 2.046 209 E HA -0.115 4.235 4.350 0.000 0.000 0.190 209 E C 1.920 178.514 176.600 -0.010 0.000 0.982 209 E CA 1.968 58.360 56.400 -0.013 0.000 0.800 209 E CB -1.148 28.544 29.700 -0.015 0.000 0.756 209 E HN 0.337 nan 8.360 nan 0.000 0.449 210 T N -3.386 111.161 114.554 -0.012 0.000 3.057 210 T HA 0.251 4.601 4.350 0.000 0.000 0.254 210 T C 1.456 176.160 174.700 0.006 0.000 1.094 210 T CA 0.248 62.344 62.100 -0.006 0.000 1.088 210 T CB 0.254 69.115 68.868 -0.011 0.000 0.934 210 T HN 0.276 nan 8.240 nan 0.000 0.497 211 G N 1.185 109.989 108.800 0.007 0.000 2.256 211 G HA2 0.195 4.155 3.960 0.000 0.000 0.272 211 G HA3 0.195 4.155 3.960 0.000 0.000 0.272 211 G C 0.020 174.969 174.900 0.082 0.000 1.076 211 G CA -0.120 45.000 45.100 0.032 0.000 0.882 211 G HN 1.237 nan 8.290 nan 0.000 0.497 212 A N -1.300 121.542 122.820 0.037 0.000 2.556 212 A HA 0.885 5.205 4.320 0.000 0.000 0.294 212 A C -0.366 177.196 177.584 -0.037 0.000 1.091 212 A CA -0.313 51.762 52.037 0.064 0.000 0.704 212 A CB 1.946 20.966 19.000 0.032 0.000 1.300 212 A HN 1.297 nan 8.150 nan 0.000 0.406 213 V N 1.338 121.230 119.914 -0.036 0.000 2.383 213 V HA 0.341 4.461 4.120 0.000 0.000 0.275 213 V C -0.095 175.933 176.094 -0.110 0.000 1.036 213 V CA -0.039 62.154 62.300 -0.179 0.000 0.889 213 V CB 1.014 32.706 31.823 -0.219 0.000 0.985 213 V HN 0.868 nan 8.190 nan 0.000 0.459 214 E N 5.364 125.483 120.200 -0.134 0.000 2.376 214 E HA 0.374 4.724 4.350 0.000 0.000 0.236 214 E C -0.978 175.586 176.600 -0.060 0.000 0.962 214 E CA -0.310 56.046 56.400 -0.073 0.000 0.768 214 E CB 1.137 30.800 29.700 -0.062 0.000 1.236 214 E HN 0.580 nan 8.360 nan 0.000 0.431 215 L N 2.780 123.988 121.223 -0.024 0.000 2.315 215 L HA 0.200 4.540 4.340 0.000 0.000 0.283 215 L C 0.416 177.290 176.870 0.006 0.000 1.089 215 L CA -0.376 54.471 54.840 0.013 0.000 0.833 215 L CB 0.308 42.410 42.059 0.072 0.000 1.170 215 L HN 0.371 nan 8.230 nan 0.000 0.442 216 E N 3.268 123.468 120.200 -0.001 0.000 2.180 216 E HA 0.041 4.391 4.350 0.000 0.000 0.283 216 E C 0.421 177.007 176.600 -0.024 0.000 1.061 216 E CA 0.013 56.405 56.400 -0.013 0.000 0.861 216 E CB 0.749 30.441 29.700 -0.013 0.000 1.056 216 E HN 0.493 nan 8.360 nan 0.000 0.407 217 S N 4.614 120.290 115.700 -0.040 0.000 3.405 217 S HA -0.116 4.354 4.470 0.000 0.000 0.373 217 S C -2.449 172.074 174.600 -0.128 0.000 0.939 217 S CA 0.357 58.509 58.200 -0.080 0.000 1.295 217 S CB -0.873 62.277 63.200 -0.084 0.000 0.919 217 S HN 0.522 nan 8.310 nan 0.000 0.535 218 P HA 0.612 nan 4.420 nan 0.000 0.286 218 P C -0.073 177.132 177.300 -0.158 0.000 1.292 218 P CA -0.876 62.178 63.100 -0.077 0.000 0.842 218 P CB 0.453 32.179 31.700 0.044 0.000 1.207 219 F N -0.433 119.540 119.950 0.039 0.000 2.370 219 F HA 0.437 4.964 4.527 0.000 0.000 0.324 219 F C 0.734 176.558 175.800 0.040 0.000 1.116 219 F CA 0.072 58.092 58.000 0.033 0.000 1.123 219 F CB 0.427 39.443 39.000 0.027 0.000 1.238 219 F HN 0.005 nan 8.300 nan 0.000 0.536 220 I N 2.984 123.712 120.570 0.264 0.000 2.478 220 I HA 0.272 4.442 4.170 0.000 0.000 0.287 220 I C -1.374 174.815 176.117 0.121 0.000 1.042 220 I CA -0.685 60.710 61.300 0.158 0.000 1.067 220 I CB 1.858 39.926 38.000 0.113 0.000 1.233 220 I HN 0.262 nan 8.210 nan 0.000 0.431 221 L N 7.766 129.042 121.223 0.089 0.000 2.282 221 L HA 0.542 4.882 4.340 0.000 0.000 0.288 221 L C -1.092 175.801 176.870 0.038 0.000 1.033 221 L CA -0.060 54.810 54.840 0.050 0.000 0.807 221 L CB 0.894 42.972 42.059 0.032 0.000 1.209 221 L HN 0.475 nan 8.230 nan 0.000 0.423 222 L N 6.496 127.731 121.223 0.021 0.000 2.297 222 L HA 0.584 4.924 4.340 0.000 0.000 0.277 222 L C 0.001 176.870 176.870 -0.002 0.000 1.040 222 L CA -0.558 54.285 54.840 0.005 0.000 0.867 222 L CB 1.106 43.161 42.059 -0.007 0.000 1.244 222 L HN 0.809 nan 8.230 nan 0.000 0.433 223 A N 1.491 124.311 122.820 0.001 0.000 2.260 223 A HA 0.205 4.525 4.320 0.000 0.000 0.312 223 A C 0.629 178.209 177.584 -0.006 0.000 1.321 223 A CA -0.519 51.517 52.037 -0.001 0.000 0.928 223 A CB 0.702 19.704 19.000 0.004 0.000 1.158 223 A HN 0.772 nan 8.150 nan 0.000 0.542 224 D N 2.397 122.791 120.400 -0.010 0.000 2.097 224 D HA -0.108 4.532 4.640 0.000 0.000 0.197 224 D C 0.939 177.237 176.300 -0.004 0.000 0.984 224 D CA 1.718 55.711 54.000 -0.012 0.000 0.826 224 D CB 0.012 40.804 40.800 -0.013 0.000 0.973 224 D HN 0.665 nan 8.370 nan 0.000 0.460 225 K N 0.509 120.909 120.400 -0.001 0.000 2.149 225 K HA 0.136 4.456 4.320 0.000 0.000 0.245 225 K C -0.093 176.512 176.600 0.007 0.000 1.024 225 K CA -0.509 55.780 56.287 0.003 0.000 0.899 225 K CB 0.179 32.680 32.500 0.002 0.000 1.038 225 K HN -0.030 nan 8.250 nan 0.000 0.496 226 K N 0.993 121.399 120.400 0.011 0.000 2.172 226 K HA 0.338 4.658 4.320 0.000 0.000 0.276 226 K C -0.668 175.939 176.600 0.012 0.000 1.013 226 K CA -0.524 55.772 56.287 0.014 0.000 0.913 226 K CB 0.688 33.199 32.500 0.018 0.000 1.055 226 K HN 0.507 nan 8.250 nan 0.000 0.461 227 I N 1.813 122.390 120.570 0.013 0.000 2.440 227 I HA 0.033 4.203 4.170 0.000 0.000 0.294 227 I C 0.868 176.991 176.117 0.010 0.000 0.995 227 I CA -0.081 61.224 61.300 0.009 0.000 1.306 227 I CB 1.787 39.792 38.000 0.008 0.000 1.407 227 I HN 0.913 nan 8.210 nan 0.000 0.501 228 S N 3.017 118.721 115.700 0.007 0.000 2.617 228 S HA 0.242 4.712 4.470 0.000 0.000 0.278 228 S C -0.311 174.291 174.600 0.003 0.000 1.082 228 S CA -0.274 57.931 58.200 0.007 0.000 1.228 228 S CB 0.137 63.343 63.200 0.008 0.000 1.130 228 S HN 0.748 nan 8.310 nan 0.000 0.621 229 N N 1.290 119.990 118.700 0.000 0.000 2.321 229 N HA 0.420 5.160 4.740 0.000 0.000 0.299 229 N C 0.063 175.569 175.510 -0.006 0.000 1.048 229 N CA -0.621 52.427 53.050 -0.003 0.000 0.836 229 N CB 1.277 39.762 38.487 -0.003 0.000 1.269 229 N HN 0.017 nan 8.380 nan 0.000 0.486 230 I N 1.259 121.824 120.570 -0.008 0.000 2.756 230 I HA -0.037 4.133 4.170 0.000 0.000 0.262 230 I C 2.127 178.236 176.117 -0.013 0.000 1.225 230 I CA 1.097 62.389 61.300 -0.012 0.000 1.472 230 I CB -0.189 37.803 38.000 -0.014 0.000 1.094 230 I HN 0.575 nan 8.210 nan 0.000 0.454 231 R N 0.543 121.037 120.500 -0.011 0.000 2.097 231 R HA -0.254 4.086 4.340 0.000 0.000 0.236 231 R C 2.062 178.354 176.300 -0.013 0.000 1.135 231 R CA 2.271 58.365 56.100 -0.011 0.000 0.934 231 R CB -0.258 30.037 30.300 -0.008 0.000 0.846 231 R HN 0.351 nan 8.270 nan 0.000 0.431 232 E N -0.539 119.655 120.200 -0.011 0.000 2.267 232 E HA -0.187 4.163 4.350 0.000 0.000 0.197 232 E C 1.835 178.425 176.600 -0.017 0.000 0.998 232 E CA 1.223 57.615 56.400 -0.013 0.000 0.830 232 E CB 0.062 29.756 29.700 -0.010 0.000 0.751 232 E HN 0.299 nan 8.360 nan 0.000 0.491 233 M N -0.415 119.175 119.600 -0.018 0.000 2.193 233 M HA -0.005 4.475 4.480 0.000 0.000 0.265 233 M C 2.151 178.436 176.300 -0.027 0.000 1.071 233 M CA 1.040 56.327 55.300 -0.022 0.000 1.140 233 M CB -0.872 31.715 32.600 -0.022 0.000 1.369 233 M HN 0.154 nan 8.290 nan 0.000 0.423 234 L N 0.026 121.235 121.223 -0.023 0.000 2.030 234 L HA -0.286 4.054 4.340 0.000 0.000 0.222 234 L C -0.336 176.517 176.870 -0.029 0.000 1.082 234 L CA 2.092 56.918 54.840 -0.024 0.000 0.785 234 L CB -2.412 39.635 42.059 -0.019 0.000 0.895 234 L HN 0.181 nan 8.230 nan 0.000 0.439 235 P HA -0.154 nan 4.420 nan 0.000 0.214 235 P C 1.818 179.090 177.300 -0.047 0.000 1.163 235 P CA 1.480 64.560 63.100 -0.034 0.000 0.889 235 P CB 0.013 31.694 31.700 -0.031 0.000 0.790 236 V N -1.015 118.867 119.914 -0.053 0.000 2.346 236 V HA -0.124 3.996 4.120 0.000 0.000 0.244 236 V C 2.480 178.525 176.094 -0.082 0.000 1.037 236 V CA 1.044 63.298 62.300 -0.078 0.000 1.029 236 V CB -1.407 30.371 31.823 -0.075 0.000 0.663 236 V HN 0.010 nan 8.190 nan 0.000 0.454 237 L N 0.280 121.469 121.223 -0.056 0.000 2.129 237 L HA -0.249 4.091 4.340 0.000 0.000 0.212 237 L C 2.633 179.477 176.870 -0.043 0.000 1.087 237 L CA 1.923 56.736 54.840 -0.045 0.000 0.757 237 L CB -0.161 41.878 42.059 -0.033 0.000 0.896 237 L HN 0.415 nan 8.230 nan 0.000 0.434 238 E N -0.096 120.078 120.200 -0.044 0.000 2.028 238 E HA -0.193 4.157 4.350 0.000 0.000 0.191 238 E C 2.066 178.638 176.600 -0.046 0.000 0.988 238 E CA 1.587 57.965 56.400 -0.037 0.000 0.799 238 E CB -0.275 29.406 29.700 -0.032 0.000 0.755 238 E HN 0.446 nan 8.360 nan 0.000 0.447 239 A N 0.093 122.870 122.820 -0.072 0.000 2.019 239 A HA -0.117 4.203 4.320 0.000 0.000 0.219 239 A C 2.398 179.913 177.584 -0.115 0.000 1.164 239 A CA 1.618 53.599 52.037 -0.093 0.000 0.644 239 A CB -0.541 18.384 19.000 -0.126 0.000 0.805 239 A HN 0.205 nan 8.150 nan 0.000 0.449 240 V N -0.548 119.290 119.914 -0.127 0.000 2.591 240 V HA -0.129 3.991 4.120 0.000 0.000 0.249 240 V C 2.912 179.014 176.094 0.012 0.000 1.053 240 V CA 1.525 63.773 62.300 -0.086 0.000 1.068 240 V CB -1.106 30.675 31.823 -0.070 0.000 0.689 240 V HN 0.569 nan 8.190 nan 0.000 0.462 241 A N -0.089 122.730 122.820 -0.002 0.000 2.015 241 A HA -0.139 4.181 4.320 0.000 0.000 0.219 241 A C 2.070 179.666 177.584 0.020 0.000 1.163 241 A CA 1.370 53.416 52.037 0.015 0.000 0.646 241 A CB -0.272 18.729 19.000 0.002 0.000 0.806 241 A HN 0.549 nan 8.150 nan 0.000 0.448 242 K N -0.911 119.496 120.400 0.011 0.000 2.397 242 K HA 0.406 4.726 4.320 0.000 0.000 0.202 242 K C 1.013 177.633 176.600 0.033 0.000 1.022 242 K CA 0.418 56.715 56.287 0.016 0.000 1.141 242 K CB 0.407 32.909 32.500 0.003 0.000 0.857 242 K HN 0.385 nan 8.250 nan 0.000 0.514 243 A N -0.138 122.716 122.820 0.057 0.000 2.211 243 A HA 0.395 4.715 4.320 0.000 0.000 0.208 243 A C 1.458 179.118 177.584 0.127 0.000 1.250 243 A CA 0.703 52.805 52.037 0.108 0.000 0.935 243 A CB 0.242 19.342 19.000 0.167 0.000 0.982 243 A HN 0.322 nan 8.150 nan 0.000 0.490 244 G N 0.102 108.967 108.800 0.108 0.000 2.579 244 G HA2 -0.290 3.670 3.960 0.000 0.000 0.222 244 G HA3 -0.290 3.670 3.960 0.000 0.000 0.222 244 G C 0.437 175.403 174.900 0.110 0.000 1.201 244 G CA 0.384 45.538 45.100 0.090 0.000 0.710 244 G HN 0.568 nan 8.290 nan 0.000 0.516 245 K N 2.411 122.902 120.400 0.151 0.000 2.485 245 K HA 0.383 4.703 4.320 0.000 0.000 0.277 245 K C -1.967 174.743 176.600 0.184 0.000 0.990 245 K CA -0.686 55.676 56.287 0.125 0.000 0.994 245 K CB 0.516 33.034 32.500 0.030 0.000 0.906 245 K HN 0.241 nan 8.250 nan 0.000 0.488 246 P HA 0.077 nan 4.420 nan 0.000 0.275 246 P C -1.283 176.142 177.300 0.207 0.000 1.270 246 P CA -0.458 62.736 63.100 0.158 0.000 0.791 246 P CB 0.459 32.239 31.700 0.133 0.000 1.089 247 L N 0.283 121.619 121.223 0.188 0.000 2.470 247 L HA 0.553 4.893 4.340 0.000 0.000 0.268 247 L C -1.729 175.234 176.870 0.154 0.000 0.964 247 L CA -0.846 54.107 54.840 0.188 0.000 0.839 247 L CB 1.643 43.792 42.059 0.150 0.000 1.276 247 L HN 0.098 nan 8.230 nan 0.000 0.403 248 L N 5.926 127.242 121.223 0.155 0.000 2.307 248 L HA 0.679 5.019 4.340 0.000 0.000 0.282 248 L C -1.111 175.828 176.870 0.115 0.000 1.051 248 L CA 0.116 55.043 54.840 0.145 0.000 0.804 248 L CB 1.262 43.412 42.059 0.152 0.000 1.197 248 L HN 0.614 nan 8.230 nan 0.000 0.431 249 I N 6.545 127.174 120.570 0.098 0.000 2.390 249 I HA 0.351 4.521 4.170 0.000 0.000 0.283 249 I C -0.642 175.527 176.117 0.086 0.000 1.016 249 I CA -0.081 61.263 61.300 0.073 0.000 1.151 249 I CB 1.131 39.156 38.000 0.041 0.000 1.293 249 I HN 0.468 nan 8.210 nan 0.000 0.458 250 I N 6.314 126.932 120.570 0.081 0.000 2.307 250 I HA 0.564 4.734 4.170 0.000 0.000 0.287 250 I C 0.528 176.668 176.117 0.038 0.000 1.054 250 I CA 0.012 61.358 61.300 0.078 0.000 1.218 250 I CB 0.719 38.760 38.000 0.067 0.000 1.398 250 I HN 0.606 nan 8.210 nan 0.000 0.475 251 A N 4.570 127.416 122.820 0.042 0.000 2.309 251 A HA 0.429 4.749 4.320 0.000 0.000 0.317 251 A C 1.098 178.696 177.584 0.024 0.000 1.134 251 A CA -0.520 51.532 52.037 0.025 0.000 0.866 251 A CB 0.995 20.010 19.000 0.026 0.000 1.329 251 A HN 0.723 nan 8.150 nan 0.000 0.477 252 E N -0.610 119.600 120.200 0.016 0.000 2.085 252 E HA -0.149 4.201 4.350 0.000 0.000 0.194 252 E C -0.325 176.295 176.600 0.034 0.000 0.994 252 E CA 1.461 57.874 56.400 0.020 0.000 0.801 252 E CB 0.161 29.871 29.700 0.017 0.000 0.743 252 E HN 0.613 nan 8.360 nan 0.000 0.453 253 D N -1.551 118.869 120.400 0.033 0.000 2.685 253 D HA 0.197 4.837 4.640 0.000 0.000 0.236 253 D C -1.792 174.528 176.300 0.034 0.000 1.233 253 D CA -0.457 53.566 54.000 0.039 0.000 0.760 253 D CB 2.277 43.099 40.800 0.037 0.000 1.410 253 D HN -0.103 nan 8.370 nan 0.000 0.439 254 V N 2.595 122.531 119.914 0.037 0.000 2.525 254 V HA 0.504 4.624 4.120 0.000 0.000 0.299 254 V C 0.176 176.288 176.094 0.031 0.000 1.034 254 V CA -0.504 61.814 62.300 0.030 0.000 0.863 254 V CB 1.671 33.511 31.823 0.028 0.000 0.999 254 V HN 0.649 nan 8.190 nan 0.000 0.423 255 E N 3.197 123.411 120.200 0.024 0.000 2.296 255 E HA 0.784 5.134 4.350 0.000 0.000 0.224 255 E C 0.531 177.142 176.600 0.019 0.000 0.949 255 E CA -0.393 56.023 56.400 0.025 0.000 0.879 255 E CB 1.021 30.736 29.700 0.026 0.000 1.922 255 E HN 1.122 nan 8.360 nan 0.000 0.437 256 G N 0.988 109.799 108.800 0.019 0.000 2.581 256 G HA2 -0.413 3.547 3.960 0.000 0.000 0.291 256 G HA3 -0.413 3.547 3.960 0.000 0.000 0.291 256 G C 0.628 175.536 174.900 0.012 0.000 1.277 256 G CA 1.104 46.213 45.100 0.014 0.000 0.959 256 G HN 0.792 nan 8.290 nan 0.000 0.554 257 E N 0.196 120.400 120.200 0.006 0.000 2.208 257 E HA 0.363 4.713 4.350 0.000 0.000 0.193 257 E C 2.706 179.304 176.600 -0.002 0.000 0.988 257 E CA 2.105 58.506 56.400 0.002 0.000 0.828 257 E CB -0.748 28.951 29.700 -0.001 0.000 0.763 257 E HN 1.299 nan 8.360 nan 0.000 0.478 258 A N 1.672 124.491 122.820 -0.002 0.000 1.869 258 A HA -0.228 4.092 4.320 0.000 0.000 0.218 258 A C 2.224 179.801 177.584 -0.011 0.000 1.203 258 A CA 1.935 53.968 52.037 -0.007 0.000 0.638 258 A CB -1.055 17.942 19.000 -0.004 0.000 0.831 258 A HN 0.325 nan 8.150 nan 0.000 0.450 259 L N -0.404 120.818 121.223 -0.001 0.000 1.989 259 L HA -0.119 4.221 4.340 0.000 0.000 0.211 259 L C 2.781 179.650 176.870 -0.000 0.000 1.071 259 L CA 2.479 57.320 54.840 0.001 0.000 0.749 259 L CB -0.900 41.173 42.059 0.022 0.000 0.890 259 L HN 0.402 nan 8.230 nan 0.000 0.431 260 A N -1.225 121.600 122.820 0.009 0.000 1.908 260 A HA -0.273 4.047 4.320 0.000 0.000 0.218 260 A C 2.339 179.917 177.584 -0.010 0.000 1.181 260 A CA 2.802 54.844 52.037 0.009 0.000 0.627 260 A CB -1.430 17.576 19.000 0.009 0.000 0.818 260 A HN 0.650 nan 8.150 nan 0.000 0.445 261 T N -1.263 113.281 114.554 -0.017 0.000 2.737 261 T HA -0.067 4.283 4.350 0.000 0.000 0.265 261 T C 1.841 176.515 174.700 -0.042 0.000 1.038 261 T CA 1.297 63.381 62.100 -0.026 0.000 1.144 261 T CB -0.723 68.131 68.868 -0.023 0.000 0.866 261 T HN 0.265 nan 8.240 nan 0.000 0.434 262 L N 1.104 122.294 121.223 -0.055 0.000 2.089 262 L HA -0.164 4.176 4.340 0.000 0.000 0.213 262 L C 2.893 179.687 176.870 -0.128 0.000 1.079 262 L CA 1.165 55.947 54.840 -0.097 0.000 0.758 262 L CB -0.897 41.093 42.059 -0.115 0.000 0.891 262 L HN 0.207 nan 8.230 nan 0.000 0.433 263 V N -0.840 119.023 119.914 -0.085 0.000 2.237 263 V HA -0.264 3.856 4.120 0.000 0.000 0.245 263 V C 2.363 178.434 176.094 -0.037 0.000 1.046 263 V CA 1.897 64.165 62.300 -0.054 0.000 1.007 263 V CB -0.690 31.141 31.823 0.014 0.000 0.638 263 V HN 0.283 nan 8.190 nan 0.000 0.445 264 V N 0.730 120.623 119.914 -0.035 0.000 2.688 264 V HA -0.226 3.894 4.120 0.000 0.000 0.256 264 V C 2.171 178.252 176.094 -0.022 0.000 1.084 264 V CA 1.918 64.201 62.300 -0.029 0.000 1.103 264 V CB -1.153 30.652 31.823 -0.030 0.000 0.688 264 V HN 0.578 nan 8.190 nan 0.000 0.480 265 N N 0.433 119.113 118.700 -0.034 0.000 2.207 265 N HA -0.087 4.653 4.740 0.000 0.000 0.182 265 N C 1.909 177.412 175.510 -0.012 0.000 1.020 265 N CA 1.868 54.902 53.050 -0.028 0.000 0.858 265 N CB -0.108 38.354 38.487 -0.042 0.000 0.991 265 N HN 0.485 nan 8.380 nan 0.000 0.427 266 T N 1.469 116.010 114.554 -0.022 0.000 2.978 266 T HA 0.096 4.446 4.350 0.000 0.000 0.262 266 T C 1.938 176.694 174.700 0.093 0.000 1.063 266 T CA 0.204 62.334 62.100 0.051 0.000 1.140 266 T CB 0.126 69.026 68.868 0.054 0.000 0.886 266 T HN 0.125 nan 8.240 nan 0.000 0.470 267 M N 0.710 120.349 119.600 0.065 0.000 2.195 267 M HA -0.138 4.342 4.480 0.000 0.000 0.260 267 M C 2.357 178.679 176.300 0.036 0.000 1.066 267 M CA 1.558 56.892 55.300 0.057 0.000 1.089 267 M CB -0.030 32.584 32.600 0.023 0.000 1.377 267 M HN 0.026 nan 8.290 nan 0.000 0.411 268 R N -0.662 119.852 120.500 0.024 0.000 2.140 268 R HA 0.060 4.400 4.340 0.000 0.000 0.213 268 R C 1.007 177.322 176.300 0.025 0.000 1.059 268 R CA 1.346 57.456 56.100 0.017 0.000 1.000 268 R CB 0.195 30.499 30.300 0.007 0.000 0.910 268 R HN 0.511 nan 8.270 nan 0.000 0.455 269 G N -0.285 108.537 108.800 0.037 0.000 2.135 269 G HA2 -0.152 3.808 3.960 0.000 0.000 0.183 269 G HA3 -0.152 3.808 3.960 0.000 0.000 0.183 269 G C 0.508 175.429 174.900 0.035 0.000 1.004 269 G CA 0.187 45.313 45.100 0.043 0.000 0.677 269 G HN 0.148 nan 8.290 nan 0.000 0.512 270 I N -0.115 120.471 120.570 0.026 0.000 2.193 270 I HA 0.083 4.253 4.170 0.000 0.000 0.240 270 I C 1.561 177.693 176.117 0.025 0.000 1.084 270 I CA 2.273 63.584 61.300 0.018 0.000 1.365 270 I CB -1.344 36.660 38.000 0.006 0.000 1.064 270 I HN 0.554 nan 8.210 nan 0.000 0.410 271 V N -1.914 118.016 119.914 0.028 0.000 3.114 271 V HA 0.500 4.620 4.120 0.000 0.000 0.308 271 V C -0.480 175.652 176.094 0.063 0.000 1.168 271 V CA -1.251 61.074 62.300 0.040 0.000 1.015 271 V CB 2.517 34.351 31.823 0.019 0.000 1.050 271 V HN 0.042 nan 8.190 nan 0.000 0.433 272 K N 1.833 122.296 120.400 0.105 0.000 2.334 272 K HA 0.722 5.042 4.320 0.000 0.000 0.265 272 K C -1.004 175.696 176.600 0.167 0.000 1.039 272 K CA -0.447 55.957 56.287 0.195 0.000 0.920 272 K CB 1.515 34.151 32.500 0.228 0.000 1.160 272 K HN 0.938 nan 8.250 nan 0.000 0.451 273 V N 0.298 120.189 119.914 -0.039 0.000 2.577 273 V HA 0.826 4.946 4.120 0.000 0.000 0.303 273 V C -0.607 175.188 176.094 -0.498 0.000 1.042 273 V CA -1.064 61.144 62.300 -0.154 0.000 0.872 273 V CB 1.522 33.260 31.823 -0.142 0.000 0.998 273 V HN 0.661 nan 8.190 nan 0.000 0.423 274 A N 3.499 126.293 122.820 -0.043 0.000 2.320 274 A HA 1.035 5.356 4.320 0.000 0.000 0.334 274 A C 0.095 177.715 177.584 0.060 0.000 1.147 274 A CA -0.292 51.806 52.037 0.102 0.000 0.820 274 A CB 1.713 20.978 19.000 0.442 0.000 1.218 274 A HN 2.354 nan 8.150 nan 0.000 0.482 275 A N 1.155 124.029 122.820 0.088 0.000 2.357 275 A HA 0.662 4.982 4.320 0.000 0.000 0.295 275 A C -0.610 177.057 177.584 0.138 0.000 1.121 275 A CA -0.242 51.846 52.037 0.085 0.000 0.742 275 A CB 0.799 19.820 19.000 0.035 0.000 1.181 275 A HN 2.115 nan 8.150 nan 0.000 0.454 276 V N 0.129 120.126 119.914 0.139 0.000 2.841 276 V HA 0.592 4.712 4.120 0.000 0.000 0.310 276 V C -0.176 176.004 176.094 0.144 0.000 1.090 276 V CA -1.238 61.151 62.300 0.149 0.000 0.930 276 V CB 1.320 33.247 31.823 0.173 0.000 1.014 276 V HN 0.843 nan 8.190 nan 0.000 0.425 277 K N 1.794 122.271 120.400 0.129 0.000 2.188 277 K HA 0.584 4.904 4.320 0.000 0.000 0.246 277 K C 0.454 177.132 176.600 0.130 0.000 1.026 277 K CA 0.362 56.715 56.287 0.110 0.000 0.871 277 K CB 0.471 33.028 32.500 0.095 0.000 1.042 277 K HN 1.103 nan 8.250 nan 0.000 0.509 278 A N 2.339 125.197 122.820 0.063 0.000 2.327 278 A HA 0.295 4.615 4.320 0.000 0.000 0.283 278 A C -2.204 175.365 177.584 -0.025 0.000 1.127 278 A CA -1.496 50.533 52.037 -0.013 0.000 0.810 278 A CB -0.042 18.929 19.000 -0.048 0.000 1.066 278 A HN 0.404 nan 8.150 nan 0.000 0.492 279 P HA 0.413 nan 4.420 nan 0.000 0.269 279 P C 0.517 177.679 177.300 -0.230 0.000 1.252 279 P CA 1.355 64.382 63.100 -0.123 0.000 0.780 279 P CB 0.398 31.897 31.700 -0.335 0.000 0.829 280 G N 2.948 111.573 108.800 -0.292 0.000 2.396 280 G HA2 0.205 4.165 3.960 0.000 0.000 0.254 280 G HA3 0.205 4.165 3.960 0.000 0.000 0.254 280 G C -1.519 173.080 174.900 -0.503 0.000 1.248 280 G CA -0.681 43.977 45.100 -0.737 0.000 1.033 280 G HN 0.476 nan 8.290 nan 0.000 0.502 281 F N -2.029 117.936 119.950 0.024 0.000 2.672 281 F HA 0.729 5.256 4.527 0.000 0.000 0.311 281 F C 0.872 176.687 175.800 0.025 0.000 1.113 281 F CA 0.027 58.042 58.000 0.025 0.000 0.996 281 F CB 0.861 39.879 39.000 0.030 0.000 1.286 281 F HN 2.394 nan 8.300 nan 0.000 0.441 282 G N 1.745 110.675 108.800 0.218 0.000 2.566 282 G HA2 -0.310 3.650 3.960 0.000 0.000 0.280 282 G HA3 -0.310 3.650 3.960 0.000 0.000 0.280 282 G C 0.254 175.200 174.900 0.076 0.000 1.225 282 G CA 0.732 45.917 45.100 0.142 0.000 0.966 282 G HN 0.806 nan 8.290 nan 0.000 0.560 283 D N 0.056 120.497 120.400 0.070 0.000 2.269 283 D HA 0.020 4.660 4.640 0.000 0.000 0.208 283 D C 2.414 178.714 176.300 0.001 0.000 0.963 283 D CA 0.811 54.829 54.000 0.031 0.000 0.864 283 D CB -0.117 40.704 40.800 0.035 0.000 0.936 283 D HN 0.418 nan 8.370 nan 0.000 0.505 284 R N 0.376 120.877 120.500 0.003 0.000 2.115 284 R HA -0.051 4.289 4.340 0.000 0.000 0.230 284 R C 2.210 178.429 176.300 -0.134 0.000 1.111 284 R CA 0.748 56.806 56.100 -0.070 0.000 0.976 284 R CB 0.110 30.358 30.300 -0.088 0.000 0.870 284 R HN 0.079 nan 8.270 nan 0.000 0.445 285 R N 1.227 121.649 120.500 -0.130 0.000 2.082 285 R HA -0.182 4.158 4.340 0.000 0.000 0.234 285 R C 1.731 177.965 176.300 -0.111 0.000 1.136 285 R CA 2.140 58.155 56.100 -0.143 0.000 0.935 285 R CB -0.081 30.166 30.300 -0.088 0.000 0.842 285 R HN 0.110 nan 8.270 nan 0.000 0.430 286 K N 0.220 120.578 120.400 -0.070 0.000 2.147 286 K HA -0.069 4.251 4.320 0.000 0.000 0.205 286 K C 2.148 178.708 176.600 -0.067 0.000 1.049 286 K CA 1.314 57.566 56.287 -0.058 0.000 0.936 286 K CB -0.194 32.286 32.500 -0.034 0.000 0.722 286 K HN 0.276 nan 8.250 nan 0.000 0.446 287 A N 1.706 124.484 122.820 -0.070 0.000 1.845 287 A HA -0.162 4.158 4.320 0.000 0.000 0.215 287 A C 2.223 179.750 177.584 -0.095 0.000 1.195 287 A CA 1.571 53.564 52.037 -0.073 0.000 0.616 287 A CB -0.477 18.480 19.000 -0.070 0.000 0.832 287 A HN 0.161 nan 8.150 nan 0.000 0.443 288 M N -1.404 118.120 119.600 -0.126 0.000 2.175 288 M HA -0.102 4.378 4.480 0.000 0.000 0.264 288 M C 2.200 178.395 176.300 -0.175 0.000 1.063 288 M CA 1.155 56.361 55.300 -0.158 0.000 1.119 288 M CB -0.508 31.971 32.600 -0.203 0.000 1.377 288 M HN 0.452 nan 8.290 nan 0.000 0.415 289 L N 0.709 121.834 121.223 -0.163 0.000 2.083 289 L HA -0.217 4.123 4.340 0.000 0.000 0.209 289 L C 2.454 179.259 176.870 -0.109 0.000 1.083 289 L CA 1.881 56.629 54.840 -0.153 0.000 0.752 289 L CB -0.747 41.242 42.059 -0.116 0.000 0.899 289 L HN 0.259 nan 8.230 nan 0.000 0.433 290 Q N -0.204 119.545 119.800 -0.085 0.000 2.084 290 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 290 Q C 1.742 177.705 176.000 -0.061 0.000 0.978 290 Q CA 2.137 57.904 55.803 -0.061 0.000 0.844 290 Q CB -0.414 28.294 28.738 -0.050 0.000 0.898 290 Q HN 0.539 nan 8.270 nan 0.000 0.426 291 D N -0.186 120.169 120.400 -0.075 0.000 2.133 291 D HA -0.177 4.463 4.640 0.000 0.000 0.195 291 D C 1.757 178.020 176.300 -0.062 0.000 0.997 291 D CA 1.611 55.571 54.000 -0.067 0.000 0.840 291 D CB -0.223 40.529 40.800 -0.080 0.000 0.947 291 D HN 0.404 nan 8.370 nan 0.000 0.452 292 I N 0.715 121.233 120.570 -0.087 0.000 2.315 292 I HA -0.227 3.943 4.170 0.000 0.000 0.248 292 I C 2.412 178.508 176.117 -0.034 0.000 1.117 292 I CA 0.971 62.229 61.300 -0.071 0.000 1.404 292 I CB -0.240 37.686 38.000 -0.124 0.000 1.071 292 I HN -0.055 nan 8.210 nan 0.000 0.419 293 A N 0.548 123.348 122.820 -0.034 0.000 1.908 293 A HA -0.216 4.104 4.320 0.000 0.000 0.218 293 A C 2.412 179.991 177.584 -0.007 0.000 1.181 293 A CA 2.531 54.560 52.037 -0.014 0.000 0.627 293 A CB -1.183 17.807 19.000 -0.017 0.000 0.818 293 A HN 0.414 nan 8.150 nan 0.000 0.445 294 T N 0.037 114.583 114.554 -0.015 0.000 2.708 294 T HA -0.146 4.204 4.350 0.000 0.000 0.266 294 T C 1.764 176.461 174.700 -0.005 0.000 1.037 294 T CA 1.518 63.612 62.100 -0.010 0.000 1.146 294 T CB -0.371 68.487 68.868 -0.016 0.000 0.865 294 T HN 0.312 nan 8.240 nan 0.000 0.435 295 L N 1.852 123.071 121.223 -0.006 0.000 2.362 295 L HA 0.022 4.362 4.340 0.000 0.000 0.219 295 L C 2.157 179.031 176.870 0.007 0.000 1.134 295 L CA 1.615 56.456 54.840 0.001 0.000 0.807 295 L CB -0.642 41.419 42.059 0.003 0.000 0.927 295 L HN 0.441 nan 8.230 nan 0.000 0.447 296 T N -5.313 109.247 114.554 0.011 0.000 3.003 296 T HA 0.380 4.730 4.350 0.000 0.000 0.261 296 T C 1.254 175.969 174.700 0.024 0.000 1.003 296 T CA 0.182 62.293 62.100 0.019 0.000 0.917 296 T CB 0.141 69.027 68.868 0.030 0.000 1.084 296 T HN 0.435 nan 8.240 nan 0.000 0.522 297 G N 0.745 109.556 108.800 0.020 0.000 2.225 297 G HA2 0.118 4.078 3.960 0.000 0.000 0.264 297 G HA3 0.118 4.078 3.960 0.000 0.000 0.264 297 G C 0.266 175.187 174.900 0.036 0.000 1.060 297 G CA -0.184 44.930 45.100 0.024 0.000 0.833 297 G HN 1.046 nan 8.290 nan 0.000 0.498 298 G N -1.610 107.210 108.800 0.032 0.000 2.644 298 G HA2 0.805 4.765 3.960 0.000 0.000 0.307 298 G HA3 0.805 4.765 3.960 0.000 0.000 0.307 298 G C -0.437 174.474 174.900 0.018 0.000 1.250 298 G CA 0.091 45.213 45.100 0.037 0.000 0.996 298 G HN 0.600 nan 8.290 nan 0.000 0.489 299 T N 0.384 114.947 114.554 0.015 0.000 2.823 299 T HA 0.417 4.767 4.350 0.000 0.000 0.279 299 T C 0.162 174.862 174.700 -0.001 0.000 0.998 299 T CA -0.288 61.815 62.100 0.004 0.000 0.994 299 T CB 1.670 70.539 68.868 0.002 0.000 0.960 299 T HN 0.358 nan 8.240 nan 0.000 0.448 300 V N 4.299 124.208 119.914 -0.008 0.000 2.485 300 V HA 0.115 4.235 4.120 0.000 0.000 0.287 300 V C 0.411 176.499 176.094 -0.010 0.000 1.022 300 V CA -0.252 62.041 62.300 -0.013 0.000 1.067 300 V CB -0.309 31.502 31.823 -0.021 0.000 0.967 300 V HN 0.733 nan 8.190 nan 0.000 0.479 301 I N 4.883 125.447 120.570 -0.009 0.000 2.278 301 I HA 0.090 4.260 4.170 0.000 0.000 0.300 301 I C 0.858 176.970 176.117 -0.009 0.000 1.174 301 I CA 0.973 62.268 61.300 -0.008 0.000 1.347 301 I CB 0.663 38.659 38.000 -0.008 0.000 1.473 301 I HN 0.619 nan 8.210 nan 0.000 0.595 302 S N 4.357 120.052 115.700 -0.009 0.000 2.430 302 S HA 0.168 4.638 4.470 0.000 0.000 0.289 302 S C 1.280 175.876 174.600 -0.006 0.000 1.143 302 S CA -0.505 57.690 58.200 -0.009 0.000 1.067 302 S CB 0.522 63.716 63.200 -0.010 0.000 0.964 302 S HN 0.690 nan 8.310 nan 0.000 0.485 303 E N 3.322 123.520 120.200 -0.005 0.000 2.153 303 E HA -0.167 4.183 4.350 0.000 0.000 0.194 303 E C 1.305 177.903 176.600 -0.003 0.000 0.988 303 E CA 1.267 57.665 56.400 -0.003 0.000 0.811 303 E CB 0.130 29.829 29.700 -0.002 0.000 0.746 303 E HN 0.840 nan 8.360 nan 0.000 0.466 304 E N 0.404 120.603 120.200 -0.002 0.000 2.077 304 E HA -0.163 4.187 4.350 0.000 0.000 0.193 304 E C 1.613 178.211 176.600 -0.002 0.000 0.989 304 E CA 1.210 57.609 56.400 -0.002 0.000 0.800 304 E CB -0.280 29.419 29.700 -0.001 0.000 0.746 304 E HN 0.437 nan 8.360 nan 0.000 0.452 305 I N -2.065 118.503 120.570 -0.004 0.000 3.595 305 I HA 0.419 4.589 4.170 0.000 0.000 0.336 305 I C 0.451 176.565 176.117 -0.004 0.000 1.402 305 I CA -0.244 61.053 61.300 -0.004 0.000 1.223 305 I CB -0.291 37.706 38.000 -0.005 0.000 1.455 305 I HN 0.052 nan 8.210 nan 0.000 0.456 306 G N 2.684 111.482 108.800 -0.004 0.000 2.333 306 G HA2 -0.239 3.721 3.960 0.000 0.000 0.296 306 G HA3 -0.239 3.721 3.960 0.000 0.000 0.296 306 G C -0.338 174.559 174.900 -0.005 0.000 1.059 306 G CA 0.088 45.186 45.100 -0.004 0.000 1.050 306 G HN 0.577 nan 8.290 nan 0.000 0.508 307 M N -0.413 119.183 119.600 -0.005 0.000 2.386 307 M HA 0.378 4.858 4.480 0.000 0.000 0.293 307 M C -0.245 176.052 176.300 -0.007 0.000 1.120 307 M CA -0.620 54.676 55.300 -0.006 0.000 0.909 307 M CB 2.329 34.925 32.600 -0.007 0.000 1.661 307 M HN 0.265 nan 8.290 nan 0.000 0.452 308 E N 1.433 121.628 120.200 -0.008 0.000 2.242 308 E HA 0.213 4.563 4.350 0.000 0.000 0.275 308 E C 0.218 176.812 176.600 -0.010 0.000 1.002 308 E CA -0.574 55.822 56.400 -0.008 0.000 0.841 308 E CB 2.144 31.839 29.700 -0.008 0.000 1.109 308 E HN 0.492 nan 8.360 nan 0.000 0.394 309 L N 2.638 123.855 121.223 -0.010 0.000 2.201 309 L HA -0.138 4.202 4.340 0.000 0.000 0.212 309 L C 1.489 178.350 176.870 -0.016 0.000 1.105 309 L CA 1.818 56.651 54.840 -0.012 0.000 0.775 309 L CB -0.214 41.839 42.059 -0.009 0.000 0.913 309 L HN 0.577 nan 8.230 nan 0.000 0.440 310 E N -0.367 119.824 120.200 -0.015 0.000 2.230 310 E HA -0.175 4.175 4.350 0.000 0.000 0.192 310 E C 1.472 178.060 176.600 -0.020 0.000 0.987 310 E CA 0.797 57.186 56.400 -0.018 0.000 0.841 310 E CB -0.133 29.559 29.700 -0.015 0.000 0.783 310 E HN 0.583 nan 8.360 nan 0.000 0.481 311 K N 1.277 121.667 120.400 -0.018 0.000 2.505 311 K HA 0.271 4.591 4.320 0.000 0.000 0.192 311 K C 0.496 177.083 176.600 -0.022 0.000 1.025 311 K CA 0.023 56.300 56.287 -0.018 0.000 1.086 311 K CB 0.344 32.835 32.500 -0.014 0.000 0.840 311 K HN -0.072 nan 8.250 nan 0.000 0.514 312 A N 1.524 124.328 122.820 -0.026 0.000 2.340 312 A HA 0.380 4.700 4.320 0.000 0.000 0.268 312 A C 0.217 177.774 177.584 -0.045 0.000 1.100 312 A CA -0.257 51.761 52.037 -0.032 0.000 0.803 312 A CB 0.492 19.473 19.000 -0.032 0.000 1.043 312 A HN 0.499 nan 8.150 nan 0.000 0.488 313 T N -0.906 113.618 114.554 -0.051 0.000 2.773 313 T HA 0.509 4.859 4.350 0.000 0.000 0.278 313 T C 1.032 175.670 174.700 -0.103 0.000 1.011 313 T CA -0.688 61.369 62.100 -0.071 0.000 1.014 313 T CB 0.412 69.248 68.868 -0.052 0.000 1.293 313 T HN 0.311 nan 8.240 nan 0.000 0.554 314 L N 0.246 121.382 121.223 -0.145 0.000 2.189 314 L HA -0.109 4.231 4.340 0.000 0.000 0.214 314 L C 2.855 179.672 176.870 -0.089 0.000 1.097 314 L CA 1.780 56.486 54.840 -0.224 0.000 0.764 314 L CB -0.626 41.286 42.059 -0.246 0.000 0.900 314 L HN 0.862 nan 8.230 nan 0.000 0.436 315 E N 0.833 121.009 120.200 -0.040 0.000 2.065 315 E HA -0.267 4.083 4.350 0.000 0.000 0.201 315 E C 1.472 178.080 176.600 0.013 0.000 1.016 315 E CA 2.024 58.425 56.400 0.001 0.000 0.818 315 E CB -0.050 29.646 29.700 -0.005 0.000 0.749 315 E HN 0.480 nan 8.360 nan 0.000 0.453 316 D N -0.167 120.230 120.400 -0.004 0.000 2.349 316 D HA -0.005 4.635 4.640 0.000 0.000 0.224 316 D C 0.167 176.481 176.300 0.024 0.000 1.029 316 D CA 0.178 54.182 54.000 0.006 0.000 0.879 316 D CB 0.138 40.934 40.800 -0.007 0.000 0.906 316 D HN 0.264 nan 8.370 nan 0.000 0.528 317 L N 1.314 122.559 121.223 0.036 0.000 2.349 317 L HA 0.305 4.645 4.340 0.000 0.000 0.275 317 L C 1.350 178.322 176.870 0.171 0.000 1.115 317 L CA -0.588 54.311 54.840 0.098 0.000 0.820 317 L CB 1.280 43.387 42.059 0.079 0.000 1.135 317 L HN -0.111 nan 8.230 nan 0.000 0.445 318 G N 2.410 111.295 108.800 0.143 0.000 2.616 318 G HA2 0.409 4.369 3.960 0.000 0.000 0.268 318 G HA3 0.409 4.369 3.960 0.000 0.000 0.268 318 G C -0.769 174.213 174.900 0.137 0.000 1.213 318 G CA -0.269 44.900 45.100 0.115 0.000 0.926 318 G HN 0.630 nan 8.290 nan 0.000 0.523 319 Q N -1.370 118.461 119.800 0.052 0.000 2.340 319 Q HA 0.580 4.920 4.340 0.000 0.000 0.276 319 Q C -0.821 175.158 176.000 -0.035 0.000 1.048 319 Q CA -0.746 55.034 55.803 -0.038 0.000 0.832 319 Q CB 2.539 31.207 28.738 -0.115 0.000 1.373 319 Q HN 0.833 nan 8.270 nan 0.000 0.409 320 A N 1.123 123.911 122.820 -0.054 0.000 2.479 320 A HA 0.448 4.768 4.320 0.000 0.000 0.296 320 A C -0.044 177.512 177.584 -0.047 0.000 1.121 320 A CA -0.573 51.447 52.037 -0.030 0.000 0.743 320 A CB 1.684 20.686 19.000 0.002 0.000 1.323 320 A HN 0.786 nan 8.150 nan 0.000 0.415 321 K N -0.500 119.882 120.400 -0.030 0.000 2.057 321 K HA 0.035 4.355 4.320 0.000 0.000 0.206 321 K C 0.546 177.130 176.600 -0.027 0.000 1.050 321 K CA 1.259 57.527 56.287 -0.032 0.000 0.935 321 K CB 0.051 32.539 32.500 -0.021 0.000 0.715 321 K HN 0.612 nan 8.250 nan 0.000 0.439 322 R N -0.993 119.498 120.500 -0.015 0.000 2.692 322 R HA 0.356 4.696 4.340 0.000 0.000 0.269 322 R C -1.979 174.324 176.300 0.004 0.000 1.030 322 R CA -0.748 55.347 56.100 -0.009 0.000 0.882 322 R CB 2.470 32.764 30.300 -0.011 0.000 1.250 322 R HN -0.113 nan 8.270 nan 0.000 0.465 323 V N 2.122 122.041 119.914 0.008 0.000 2.760 323 V HA 0.532 4.652 4.120 0.000 0.000 0.309 323 V C -1.055 175.042 176.094 0.005 0.000 1.077 323 V CA -0.767 61.545 62.300 0.020 0.000 0.910 323 V CB 2.208 34.060 31.823 0.048 0.000 1.008 323 V HN 0.438 nan 8.190 nan 0.000 0.424 324 V N 5.990 125.900 119.914 -0.006 0.000 2.483 324 V HA 0.591 4.711 4.120 0.000 0.000 0.297 324 V C -0.676 175.398 176.094 -0.033 0.000 1.027 324 V CA -0.314 61.974 62.300 -0.021 0.000 0.855 324 V CB 1.723 33.529 31.823 -0.029 0.000 0.995 324 V HN 0.729 nan 8.190 nan 0.000 0.424 325 I N 5.361 125.928 120.570 -0.004 0.000 2.447 325 I HA 0.524 4.694 4.170 0.000 0.000 0.287 325 I C -0.191 175.960 176.117 0.057 0.000 1.023 325 I CA -0.389 60.916 61.300 0.007 0.000 1.083 325 I CB 1.976 40.035 38.000 0.098 0.000 1.245 325 I HN 0.800 nan 8.210 nan 0.000 0.434 326 N N 4.489 123.150 118.700 -0.066 0.000 2.815 326 N HA 0.349 5.089 4.740 0.000 0.000 0.315 326 N C 0.588 175.768 175.510 -0.550 0.000 1.320 326 N CA -1.045 51.941 53.050 -0.108 0.000 0.846 326 N CB 0.644 39.087 38.487 -0.074 0.000 1.344 326 N HN 0.459 nan 8.380 nan 0.000 0.593 327 K N -1.244 118.785 120.400 -0.619 0.000 2.286 327 K HA -0.182 4.138 4.320 0.000 0.000 0.203 327 K C -0.315 176.013 176.600 -0.452 0.000 1.045 327 K CA 1.769 57.603 56.287 -0.754 0.000 0.935 327 K CB -0.129 32.188 32.500 -0.305 0.000 0.737 327 K HN 0.573 nan 8.250 nan 0.000 0.460 328 D N -0.718 119.498 120.400 -0.306 0.000 2.461 328 D HA 0.016 4.656 4.640 0.000 0.000 0.266 328 D C 0.164 176.348 176.300 -0.194 0.000 1.085 328 D CA 0.638 54.519 54.000 -0.198 0.000 0.887 328 D CB 0.993 41.716 40.800 -0.129 0.000 1.309 328 D HN 0.273 nan 8.370 nan 0.000 0.498 329 T N -0.902 113.519 114.554 -0.222 0.000 2.909 329 T HA 0.600 4.950 4.350 0.000 0.000 0.299 329 T C -0.421 174.077 174.700 -0.337 0.000 1.073 329 T CA -0.626 61.314 62.100 -0.268 0.000 0.999 329 T CB 2.487 71.238 68.868 -0.194 0.000 1.098 329 T HN -0.317 nan 8.240 nan 0.000 0.477 330 T N 2.323 116.524 114.554 -0.588 0.000 2.823 330 T HA 0.680 5.030 4.350 0.000 0.000 0.279 330 T C -0.550 173.850 174.700 -0.501 0.000 0.998 330 T CA -0.553 61.198 62.100 -0.582 0.000 0.994 330 T CB 1.516 69.907 68.868 -0.794 0.000 0.960 330 T HN 0.796 nan 8.240 nan 0.000 0.448 331 T N 3.195 117.629 114.554 -0.200 0.000 2.841 331 T HA 0.551 4.901 4.350 0.000 0.000 0.285 331 T C -0.298 174.408 174.700 0.011 0.000 0.991 331 T CA -0.493 61.564 62.100 -0.072 0.000 0.966 331 T CB 0.782 69.615 68.868 -0.059 0.000 0.962 331 T HN 0.408 nan 8.240 nan 0.000 0.438 332 I N 3.656 124.267 120.570 0.069 0.000 2.312 332 I HA 0.391 4.561 4.170 0.000 0.000 0.290 332 I C -0.293 175.849 176.117 0.041 0.000 1.008 332 I CA -0.588 60.754 61.300 0.070 0.000 1.226 332 I CB 0.935 38.998 38.000 0.106 0.000 1.371 332 I HN 0.523 nan 8.210 nan 0.000 0.468 333 I N 6.345 126.928 120.570 0.022 0.000 2.291 333 I HA 0.177 4.347 4.170 0.000 0.000 0.292 333 I C -0.236 175.886 176.117 0.008 0.000 1.064 333 I CA -0.163 61.144 61.300 0.011 0.000 1.269 333 I CB 0.300 38.300 38.000 0.001 0.000 1.418 333 I HN 0.584 nan 8.210 nan 0.000 0.485 334 D N 5.128 125.533 120.400 0.009 0.000 3.908 334 D HA -0.118 4.522 4.640 0.000 0.000 0.237 334 D C 0.193 176.494 176.300 0.001 0.000 1.091 334 D CA 0.955 54.957 54.000 0.003 0.000 1.147 334 D CB -0.153 40.645 40.800 -0.003 0.000 0.857 334 D HN 0.755 nan 8.370 nan 0.000 0.410 335 G N 0.949 109.753 108.800 0.006 0.000 2.562 335 G HA2 0.421 4.381 3.960 0.000 0.000 0.275 335 G HA3 0.421 4.381 3.960 0.000 0.000 0.275 335 G C 1.471 176.369 174.900 -0.003 0.000 1.196 335 G CA -0.168 44.934 45.100 0.003 0.000 0.908 335 G HN 0.340 nan 8.290 nan 0.000 0.524 336 V N 1.532 121.443 119.914 -0.005 0.000 2.233 336 V HA 0.020 4.140 4.120 0.000 0.000 0.247 336 V C 2.135 178.228 176.094 -0.000 0.000 1.050 336 V CA 1.960 64.256 62.300 -0.006 0.000 1.010 336 V CB -1.476 30.345 31.823 -0.004 0.000 0.637 336 V HN 1.498 nan 8.190 nan 0.000 0.444 337 G N 1.709 110.511 108.800 0.004 0.000 2.561 337 G HA2 -0.244 3.716 3.960 0.000 0.000 0.214 337 G HA3 -0.244 3.716 3.960 0.000 0.000 0.214 337 G C -0.387 174.514 174.900 0.002 0.000 0.124 337 G CA 0.127 45.228 45.100 0.003 0.000 1.129 337 G HN 0.650 nan 8.290 nan 0.000 0.532 338 E N 2.008 122.209 120.200 0.002 0.000 2.585 338 E HA 0.181 4.531 4.350 0.000 0.000 0.252 338 E C 1.213 177.813 176.600 -0.000 0.000 0.981 338 E CA 0.240 56.641 56.400 0.001 0.000 0.943 338 E CB 0.746 30.448 29.700 0.002 0.000 0.923 338 E HN 0.639 nan 8.360 nan 0.000 0.486 339 E N 3.754 123.953 120.200 -0.001 0.000 2.065 339 E HA -0.282 4.068 4.350 0.000 0.000 0.201 339 E C 1.776 178.374 176.600 -0.003 0.000 1.016 339 E CA 2.040 58.439 56.400 -0.002 0.000 0.818 339 E CB -0.274 29.425 29.700 -0.002 0.000 0.749 339 E HN 0.603 nan 8.360 nan 0.000 0.453 340 A N 0.418 123.237 122.820 -0.002 0.000 1.933 340 A HA -0.051 4.269 4.320 0.000 0.000 0.218 340 A C 2.402 179.984 177.584 -0.004 0.000 1.175 340 A CA 2.226 54.261 52.037 -0.003 0.000 0.628 340 A CB -0.891 18.108 19.000 -0.002 0.000 0.814 340 A HN 0.362 nan 8.150 nan 0.000 0.444 341 A N -0.167 122.651 122.820 -0.003 0.000 1.969 341 A HA -0.020 4.300 4.320 0.000 0.000 0.218 341 A C 2.077 179.657 177.584 -0.007 0.000 1.169 341 A CA 1.366 53.401 52.037 -0.005 0.000 0.635 341 A CB -0.548 18.450 19.000 -0.003 0.000 0.810 341 A HN 0.506 nan 8.150 nan 0.000 0.445 342 I N -0.662 119.904 120.570 -0.006 0.000 2.113 342 I HA -0.321 3.849 4.170 0.000 0.000 0.238 342 I C 2.688 178.800 176.117 -0.009 0.000 1.070 342 I CA 1.781 63.077 61.300 -0.007 0.000 1.332 342 I CB -0.478 37.519 38.000 -0.005 0.000 1.044 342 I HN 0.360 nan 8.210 nan 0.000 0.402 343 Q N 0.524 120.319 119.800 -0.007 0.000 2.291 343 Q HA -0.068 4.272 4.340 0.000 0.000 0.205 343 Q C 2.239 178.234 176.000 -0.009 0.000 0.970 343 Q CA 1.216 57.014 55.803 -0.008 0.000 0.876 343 Q CB -0.292 28.443 28.738 -0.006 0.000 0.935 343 Q HN 0.643 nan 8.270 nan 0.000 0.455 344 G N 0.800 109.595 108.800 -0.008 0.000 2.404 344 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 344 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 344 G C 1.461 176.355 174.900 -0.011 0.000 1.174 344 G CA 0.153 45.248 45.100 -0.009 0.000 0.780 344 G HN 0.102 nan 8.290 nan 0.000 0.537 345 R N 0.211 120.703 120.500 -0.013 0.000 2.152 345 R HA 0.003 4.343 4.340 0.000 0.000 0.232 345 R C 2.551 178.840 176.300 -0.018 0.000 1.117 345 R CA 0.829 56.919 56.100 -0.016 0.000 0.981 345 R CB -0.374 29.915 30.300 -0.018 0.000 0.870 345 R HN 0.339 nan 8.270 nan 0.000 0.451 346 V N 0.454 120.358 119.914 -0.016 0.000 2.283 346 V HA -0.148 3.972 4.120 0.000 0.000 0.243 346 V C 2.376 178.460 176.094 -0.016 0.000 1.039 346 V CA 1.786 64.076 62.300 -0.017 0.000 1.016 346 V CB -0.704 31.111 31.823 -0.014 0.000 0.650 346 V HN 0.368 nan 8.190 nan 0.000 0.449 347 A N -1.038 121.774 122.820 -0.013 0.000 2.178 347 A HA -0.247 4.073 4.320 0.000 0.000 0.218 347 A C 2.169 179.745 177.584 -0.013 0.000 1.157 347 A CA 1.818 53.847 52.037 -0.012 0.000 0.689 347 A CB -0.422 18.572 19.000 -0.010 0.000 0.787 347 A HN 0.638 nan 8.150 nan 0.000 0.465 348 Q N -0.360 119.431 119.800 -0.015 0.000 2.061 348 Q HA -0.003 4.337 4.340 0.000 0.000 0.195 348 Q C 1.862 177.850 176.000 -0.020 0.000 0.967 348 Q CA 1.064 56.858 55.803 -0.016 0.000 0.829 348 Q CB -0.127 28.601 28.738 -0.017 0.000 0.900 348 Q HN 0.677 nan 8.270 nan 0.000 0.450 349 I N 0.534 121.090 120.570 -0.024 0.000 2.493 349 I HA -0.222 3.948 4.170 0.000 0.000 0.254 349 I C 2.635 178.735 176.117 -0.028 0.000 1.160 349 I CA 0.735 62.017 61.300 -0.030 0.000 1.445 349 I CB -0.297 37.682 38.000 -0.035 0.000 1.086 349 I HN 0.198 nan 8.210 nan 0.000 0.433 350 R N 0.822 121.309 120.500 -0.023 0.000 2.120 350 R HA -0.203 4.137 4.340 0.000 0.000 0.234 350 R C 2.297 178.586 176.300 -0.018 0.000 1.123 350 R CA 1.314 57.401 56.100 -0.020 0.000 0.975 350 R CB -0.100 30.190 30.300 -0.016 0.000 0.866 350 R HN 0.396 nan 8.270 nan 0.000 0.446 351 Q N 0.113 119.903 119.800 -0.017 0.000 2.424 351 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 351 Q C 1.219 177.209 176.000 -0.016 0.000 0.933 351 Q CA 0.798 56.592 55.803 -0.014 0.000 0.929 351 Q CB 0.383 29.114 28.738 -0.012 0.000 1.037 351 Q HN 0.458 nan 8.270 nan 0.000 0.511 352 Q N 0.131 119.918 119.800 -0.022 0.000 2.230 352 Q HA -0.008 4.332 4.340 0.000 0.000 0.202 352 Q C 1.984 177.967 176.000 -0.029 0.000 0.963 352 Q CA 1.128 56.915 55.803 -0.026 0.000 0.866 352 Q CB 0.110 28.829 28.738 -0.032 0.000 0.931 352 Q HN 0.451 nan 8.270 nan 0.000 0.452 353 I N 0.366 120.919 120.570 -0.029 0.000 2.439 353 I HA -0.181 3.989 4.170 0.000 0.000 0.251 353 I C 2.079 178.185 176.117 -0.018 0.000 1.139 353 I CA 0.650 61.933 61.300 -0.029 0.000 1.438 353 I CB -0.236 37.747 38.000 -0.029 0.000 1.085 353 I HN 0.102 nan 8.210 nan 0.000 0.427 354 E N 1.741 121.932 120.200 -0.014 0.000 2.058 354 E HA -0.228 4.122 4.350 0.000 0.000 0.194 354 E C 1.608 178.205 176.600 -0.006 0.000 0.997 354 E CA 1.591 57.986 56.400 -0.009 0.000 0.801 354 E CB -0.158 29.537 29.700 -0.008 0.000 0.746 354 E HN 0.697 nan 8.360 nan 0.000 0.450 355 E N 0.144 120.339 120.200 -0.008 0.000 2.451 355 E HA 0.336 4.686 4.350 0.000 0.000 0.194 355 E C -0.080 176.518 176.600 -0.005 0.000 1.027 355 E CA -0.197 56.201 56.400 -0.004 0.000 0.914 355 E CB 0.386 30.084 29.700 -0.004 0.000 1.054 355 E HN -0.046 nan 8.360 nan 0.000 0.461 356 A N 1.840 124.655 122.820 -0.009 0.000 2.484 356 A HA 0.125 4.445 4.320 0.000 0.000 0.268 356 A C 1.104 178.690 177.584 0.003 0.000 1.114 356 A CA -0.082 51.948 52.037 -0.011 0.000 0.780 356 A CB -0.090 18.895 19.000 -0.024 0.000 1.061 356 A HN 0.308 nan 8.150 nan 0.000 0.505 357 T N 0.146 114.706 114.554 0.010 0.000 3.380 357 T HA 0.329 4.679 4.350 0.000 0.000 0.250 357 T C 0.677 175.395 174.700 0.029 0.000 1.082 357 T CA 0.391 62.502 62.100 0.019 0.000 0.968 357 T CB -1.064 67.816 68.868 0.020 0.000 1.027 357 T HN 1.189 nan 8.240 nan 0.000 0.575 358 S N -0.558 115.161 115.700 0.033 0.000 3.319 358 S HA 0.347 4.817 4.470 0.000 0.000 0.310 358 S C -0.588 174.041 174.600 0.049 0.000 1.223 358 S CA -0.599 57.630 58.200 0.048 0.000 1.189 358 S CB 0.529 63.774 63.200 0.075 0.000 1.514 358 S HN 0.030 nan 8.310 nan 0.000 0.554 359 D N -0.689 119.756 120.400 0.075 0.000 2.514 359 D HA 0.185 4.825 4.640 0.000 0.000 0.249 359 D C 1.419 177.781 176.300 0.104 0.000 1.036 359 D CA 0.495 54.540 54.000 0.075 0.000 0.911 359 D CB -0.076 40.771 40.800 0.078 0.000 1.145 359 D HN 0.451 nan 8.370 nan 0.000 0.495 360 Y N 2.477 122.788 120.300 0.019 0.000 2.242 360 Y HA -0.092 4.458 4.550 0.000 0.000 0.291 360 Y C 1.387 177.301 175.900 0.024 0.000 1.137 360 Y CA 1.342 59.456 58.100 0.025 0.000 1.181 360 Y CB -0.046 38.431 38.460 0.028 0.000 0.989 360 Y HN -0.207 nan 8.280 nan 0.000 0.527 361 D N -0.081 120.244 120.400 -0.125 0.000 2.392 361 D HA -0.069 4.571 4.640 0.000 0.000 0.228 361 D C 1.767 177.982 176.300 -0.142 0.000 1.003 361 D CA 0.679 54.566 54.000 -0.189 0.000 0.917 361 D CB 0.018 40.785 40.800 -0.055 0.000 0.890 361 D HN 0.483 nan 8.370 nan 0.000 0.532 362 R N -0.037 120.402 120.500 -0.102 0.000 2.164 362 R HA 0.063 4.403 4.340 0.000 0.000 0.198 362 R C 1.893 178.149 176.300 -0.074 0.000 1.028 362 R CA 0.126 56.188 56.100 -0.065 0.000 1.083 362 R CB 0.468 30.755 30.300 -0.022 0.000 1.026 362 R HN 0.039 nan 8.270 nan 0.000 0.514 363 E N 1.496 121.653 120.200 -0.072 0.000 2.005 363 E HA -0.251 4.099 4.350 0.000 0.000 0.198 363 E C 1.762 178.317 176.600 -0.076 0.000 1.010 363 E CA 2.032 58.407 56.400 -0.042 0.000 0.825 363 E CB -0.056 29.661 29.700 0.029 0.000 0.769 363 E HN 0.262 nan 8.360 nan 0.000 0.456 364 K N 0.853 121.157 120.400 -0.159 0.000 2.211 364 K HA -0.150 4.170 4.320 0.000 0.000 0.204 364 K C 2.027 178.554 176.600 -0.121 0.000 1.047 364 K CA 1.141 57.340 56.287 -0.147 0.000 0.935 364 K CB -0.131 32.216 32.500 -0.256 0.000 0.728 364 K HN 0.025 nan 8.250 nan 0.000 0.452 365 L N 2.344 123.489 121.223 -0.129 0.000 2.005 365 L HA -0.165 4.175 4.340 0.000 0.000 0.207 365 L C 2.920 179.752 176.870 -0.064 0.000 1.072 365 L CA 2.136 56.919 54.840 -0.094 0.000 0.744 365 L CB -1.360 40.646 42.059 -0.089 0.000 0.895 365 L HN 0.569 nan 8.230 nan 0.000 0.433 366 Q N -0.542 119.226 119.800 -0.054 0.000 2.291 366 Q HA -0.198 4.142 4.340 0.000 0.000 0.205 366 Q C 1.563 177.544 176.000 -0.031 0.000 0.970 366 Q CA 1.136 56.916 55.803 -0.038 0.000 0.876 366 Q CB -0.255 28.464 28.738 -0.032 0.000 0.935 366 Q HN 0.535 nan 8.270 nan 0.000 0.455 367 E N 1.216 121.396 120.200 -0.034 0.000 2.051 367 E HA -0.145 4.205 4.350 0.000 0.000 0.192 367 E C 2.137 178.723 176.600 -0.023 0.000 0.991 367 E CA 1.192 57.579 56.400 -0.022 0.000 0.799 367 E CB 0.061 29.750 29.700 -0.018 0.000 0.748 367 E HN 0.359 nan 8.360 nan 0.000 0.449 368 R N 0.260 120.737 120.500 -0.039 0.000 2.115 368 R HA -0.110 4.230 4.340 0.000 0.000 0.230 368 R C 2.633 178.914 176.300 -0.031 0.000 1.111 368 R CA 1.206 57.281 56.100 -0.041 0.000 0.976 368 R CB -0.380 29.884 30.300 -0.060 0.000 0.870 368 R HN 0.205 nan 8.270 nan 0.000 0.445 369 V N -1.521 118.375 119.914 -0.030 0.000 2.427 369 V HA -0.083 4.037 4.120 0.000 0.000 0.248 369 V C 2.092 178.177 176.094 -0.016 0.000 1.051 369 V CA 1.846 64.132 62.300 -0.024 0.000 1.048 369 V CB -0.657 31.151 31.823 -0.024 0.000 0.666 369 V HN 0.245 nan 8.190 nan 0.000 0.456 370 A N 0.369 123.181 122.820 -0.013 0.000 1.929 370 A HA -0.086 4.234 4.320 0.000 0.000 0.216 370 A C 2.281 179.864 177.584 -0.001 0.000 1.176 370 A CA 1.765 53.798 52.037 -0.007 0.000 0.628 370 A CB -0.535 18.462 19.000 -0.006 0.000 0.816 370 A HN 0.617 nan 8.150 nan 0.000 0.444 371 K N -0.535 119.866 120.400 0.001 0.000 2.097 371 K HA -0.016 4.304 4.320 0.000 0.000 0.206 371 K C 1.627 178.232 176.600 0.008 0.000 1.049 371 K CA 1.339 57.633 56.287 0.012 0.000 0.933 371 K CB -0.250 32.259 32.500 0.014 0.000 0.717 371 K HN 0.465 nan 8.250 nan 0.000 0.442 372 L N -0.514 120.707 121.223 -0.003 0.000 2.298 372 L HA 0.052 4.392 4.340 0.000 0.000 0.209 372 L C 2.064 178.932 176.870 -0.004 0.000 1.084 372 L CA 0.332 55.169 54.840 -0.005 0.000 0.816 372 L CB -0.169 41.882 42.059 -0.014 0.000 0.967 372 L HN 0.125 nan 8.230 nan 0.000 0.460 373 A N 0.117 122.934 122.820 -0.005 0.000 2.712 373 A HA 0.385 4.705 4.320 0.000 0.000 0.211 373 A C 1.717 179.300 177.584 -0.002 0.000 1.877 373 A CA 0.746 52.780 52.037 -0.005 0.000 0.686 373 A CB -1.323 17.672 19.000 -0.007 0.000 1.308 373 A HN 0.245 nan 8.150 nan 0.000 0.498 374 G N -1.472 107.327 108.800 -0.003 0.000 3.197 374 G HA2 0.446 4.406 3.960 0.000 0.000 0.167 374 G HA3 0.446 4.406 3.960 0.000 0.000 0.167 374 G C 0.453 175.354 174.900 0.001 0.000 1.914 374 G CA 0.552 45.651 45.100 -0.001 0.000 0.956 374 G HN 1.343 nan 8.290 nan 0.000 0.480 375 G N -2.542 106.259 108.800 0.001 0.000 2.727 375 G HA2 0.506 4.466 3.960 0.000 0.000 0.289 375 G HA3 0.506 4.466 3.960 0.000 0.000 0.289 375 G C -2.078 172.824 174.900 0.003 0.000 1.418 375 G CA -0.278 44.824 45.100 0.004 0.000 0.818 375 G HN 0.680 nan 8.290 nan 0.000 0.486 376 V N -0.051 119.866 119.914 0.006 0.000 2.604 376 V HA 0.804 4.924 4.120 0.000 0.000 0.305 376 V C -0.000 176.097 176.094 0.005 0.000 1.043 376 V CA -0.285 62.019 62.300 0.006 0.000 0.888 376 V CB 1.455 33.284 31.823 0.011 0.000 0.995 376 V HN 1.328 nan 8.190 nan 0.000 0.429 377 A N 4.478 127.301 122.820 0.004 0.000 2.401 377 A HA 0.921 5.241 4.320 0.000 0.000 0.310 377 A C -1.291 176.297 177.584 0.007 0.000 1.075 377 A CA -0.564 51.476 52.037 0.004 0.000 0.746 377 A CB 2.018 21.020 19.000 0.003 0.000 1.277 377 A HN 0.668 nan 8.150 nan 0.000 0.425 378 V N 2.875 122.793 119.914 0.006 0.000 2.487 378 V HA 0.387 4.507 4.120 0.000 0.000 0.298 378 V C -0.411 175.689 176.094 0.009 0.000 1.028 378 V CA -0.218 62.088 62.300 0.009 0.000 0.860 378 V CB 1.491 33.318 31.823 0.008 0.000 0.991 378 V HN 0.757 nan 8.190 nan 0.000 0.427 379 I N 4.738 125.315 120.570 0.012 0.000 2.315 379 I HA 0.368 4.538 4.170 0.000 0.000 0.291 379 I C 0.196 176.321 176.117 0.012 0.000 1.006 379 I CA -0.346 60.961 61.300 0.012 0.000 1.265 379 I CB 1.089 39.098 38.000 0.015 0.000 1.387 379 I HN 0.506 nan 8.210 nan 0.000 0.475 380 K N 5.865 126.270 120.400 0.009 0.000 2.240 380 K HA 0.494 4.814 4.320 0.000 0.000 0.271 380 K C -0.954 175.650 176.600 0.008 0.000 1.018 380 K CA -0.624 55.668 56.287 0.008 0.000 0.874 380 K CB 1.956 34.459 32.500 0.005 0.000 1.098 380 K HN 0.310 nan 8.250 nan 0.000 0.458 381 V N 2.221 122.140 119.914 0.009 0.000 2.465 381 V HA 0.369 4.489 4.120 0.000 0.000 0.279 381 V C 0.702 176.800 176.094 0.006 0.000 1.045 381 V CA -0.867 61.438 62.300 0.008 0.000 0.938 381 V CB 1.347 33.176 31.823 0.010 0.000 0.986 381 V HN 0.897 nan 8.190 nan 0.000 0.467 382 G N 2.641 111.444 108.800 0.005 0.000 2.389 382 G HA2 0.785 4.745 3.960 0.000 0.000 0.317 382 G HA3 0.785 4.745 3.960 0.000 0.000 0.317 382 G C -0.544 174.358 174.900 0.003 0.000 1.137 382 G CA 0.012 45.114 45.100 0.003 0.000 0.870 382 G HN 1.261 nan 8.290 nan 0.000 0.496 383 A N 0.058 122.879 122.820 0.003 0.000 2.610 383 A HA 0.790 5.110 4.320 0.000 0.000 0.291 383 A C 0.707 178.291 177.584 0.001 0.000 1.086 383 A CA 0.311 52.350 52.037 0.002 0.000 0.677 383 A CB 0.785 19.787 19.000 0.002 0.000 1.278 383 A HN 1.722 nan 8.150 nan 0.000 0.414 384 A N 0.049 122.870 122.820 0.001 0.000 1.854 384 A HA 0.345 4.665 4.320 0.000 0.000 0.214 384 A C 1.547 179.131 177.584 0.001 0.000 1.192 384 A CA 2.546 54.583 52.037 0.000 0.000 0.611 384 A CB -0.892 18.108 19.000 -0.001 0.000 0.832 384 A HN 1.772 nan 8.150 nan 0.000 0.442 385 T N -4.220 110.335 114.554 0.001 0.000 2.850 385 T HA 0.496 4.846 4.350 0.000 0.000 0.269 385 T C 0.742 175.444 174.700 0.002 0.000 1.075 385 T CA 0.215 62.316 62.100 0.001 0.000 0.987 385 T CB 1.144 70.012 68.868 -0.000 0.000 1.889 385 T HN 0.201 nan 8.240 nan 0.000 0.584 386 E N -0.511 119.691 120.200 0.003 0.000 2.391 386 E HA 0.100 4.450 4.350 0.000 0.000 0.206 386 E C 2.177 178.780 176.600 0.005 0.000 0.851 386 E CA 0.371 56.774 56.400 0.005 0.000 1.059 386 E CB 0.419 30.123 29.700 0.007 0.000 1.065 386 E HN 0.512 nan 8.360 nan 0.000 0.512 387 V N -0.295 119.621 119.914 0.003 0.000 2.594 387 V HA -0.180 3.940 4.120 0.000 0.000 0.253 387 V C 2.053 178.148 176.094 0.002 0.000 1.069 387 V CA 2.044 64.345 62.300 0.002 0.000 1.082 387 V CB -0.540 31.282 31.823 -0.002 0.000 0.680 387 V HN 0.161 nan 8.190 nan 0.000 0.469 388 E N -0.004 120.197 120.200 0.001 0.000 2.046 388 E HA -0.212 4.138 4.350 0.000 0.000 0.190 388 E C 2.121 178.723 176.600 0.003 0.000 0.982 388 E CA 1.382 57.783 56.400 0.001 0.000 0.800 388 E CB -0.207 29.493 29.700 0.001 0.000 0.756 388 E HN 0.508 nan 8.360 nan 0.000 0.449 389 M N 1.276 120.879 119.600 0.004 0.000 2.106 389 M HA -0.202 4.278 4.480 0.000 0.000 0.259 389 M C 1.766 178.070 176.300 0.007 0.000 1.068 389 M CA 1.765 57.068 55.300 0.006 0.000 1.100 389 M CB -0.047 32.557 32.600 0.006 0.000 1.351 389 M HN -0.081 nan 8.290 nan 0.000 0.404 390 K N -0.471 119.934 120.400 0.007 0.000 2.001 390 K HA -0.214 4.106 4.320 0.000 0.000 0.208 390 K C 1.975 178.579 176.600 0.006 0.000 1.048 390 K CA 1.917 58.209 56.287 0.008 0.000 0.932 390 K CB -0.372 32.135 32.500 0.011 0.000 0.715 390 K HN 0.564 nan 8.250 nan 0.000 0.437 391 E N 1.600 121.802 120.200 0.004 0.000 2.150 391 E HA -0.209 4.141 4.350 0.000 0.000 0.193 391 E C 1.886 178.487 176.600 0.001 0.000 0.985 391 E CA 1.553 57.954 56.400 0.001 0.000 0.814 391 E CB 0.031 29.731 29.700 -0.000 0.000 0.752 391 E HN 0.064 nan 8.360 nan 0.000 0.466 392 K N 0.951 121.353 120.400 0.003 0.000 2.001 392 K HA -0.088 4.232 4.320 0.000 0.000 0.208 392 K C 2.180 178.784 176.600 0.006 0.000 1.048 392 K CA 1.662 57.952 56.287 0.004 0.000 0.932 392 K CB -0.163 32.339 32.500 0.004 0.000 0.715 392 K HN 0.081 nan 8.250 nan 0.000 0.437 393 K N -0.227 120.178 120.400 0.008 0.000 2.103 393 K HA -0.144 4.176 4.320 0.000 0.000 0.207 393 K C 1.875 178.481 176.600 0.010 0.000 1.048 393 K CA 1.363 57.657 56.287 0.011 0.000 0.930 393 K CB -0.229 32.279 32.500 0.013 0.000 0.716 393 K HN 0.269 nan 8.250 nan 0.000 0.444 394 A N 0.998 123.820 122.820 0.003 0.000 1.969 394 A HA -0.133 4.187 4.320 0.000 0.000 0.218 394 A C 2.040 179.619 177.584 -0.009 0.000 1.169 394 A CA 1.210 53.243 52.037 -0.006 0.000 0.635 394 A CB -0.303 18.692 19.000 -0.009 0.000 0.810 394 A HN 0.284 nan 8.150 nan 0.000 0.445 395 R N -0.863 119.636 120.500 -0.001 0.000 2.075 395 R HA -0.012 4.328 4.340 0.000 0.000 0.226 395 R C 2.043 178.350 176.300 0.011 0.000 1.114 395 R CA 1.256 57.356 56.100 0.001 0.000 0.972 395 R CB -0.354 29.947 30.300 0.002 0.000 0.869 395 R HN 0.376 nan 8.270 nan 0.000 0.437 396 V N 1.521 121.445 119.914 0.017 0.000 2.332 396 V HA -0.233 3.888 4.120 0.000 0.000 0.248 396 V C 2.192 178.314 176.094 0.048 0.000 1.055 396 V CA 1.682 63.998 62.300 0.028 0.000 1.038 396 V CB -0.439 31.398 31.823 0.025 0.000 0.651 396 V HN 0.305 nan 8.190 nan 0.000 0.450 397 E N 0.099 120.326 120.200 0.046 0.000 2.085 397 E HA -0.264 4.086 4.350 0.000 0.000 0.194 397 E C 1.990 178.640 176.600 0.084 0.000 0.994 397 E CA 1.792 58.240 56.400 0.079 0.000 0.801 397 E CB -0.289 29.430 29.700 0.031 0.000 0.743 397 E HN 0.646 nan 8.360 nan 0.000 0.453 398 D N 0.199 120.599 120.400 0.001 0.000 2.084 398 D HA -0.115 4.525 4.640 0.000 0.000 0.194 398 D C 1.860 178.194 176.300 0.057 0.000 0.990 398 D CA 1.767 55.752 54.000 -0.026 0.000 0.826 398 D CB -0.162 40.620 40.800 -0.029 0.000 0.971 398 D HN 0.169 nan 8.370 nan 0.000 0.453 399 A N 0.630 123.483 122.820 0.055 0.000 1.902 399 A HA -0.136 4.184 4.320 0.000 0.000 0.217 399 A C 2.150 179.785 177.584 0.085 0.000 1.181 399 A CA 0.797 52.869 52.037 0.059 0.000 0.623 399 A CB -0.808 18.214 19.000 0.038 0.000 0.818 399 A HN 0.310 nan 8.150 nan 0.000 0.443 400 L N -0.770 120.516 121.223 0.106 0.000 2.081 400 L HA -0.255 4.085 4.340 0.000 0.000 0.212 400 L C 2.322 179.253 176.870 0.101 0.000 1.080 400 L CA 2.590 57.490 54.840 0.099 0.000 0.754 400 L CB -1.000 41.125 42.059 0.110 0.000 0.893 400 L HN 0.544 nan 8.230 nan 0.000 0.433 401 H N -0.912 118.167 119.070 0.015 0.000 2.372 401 H HA 0.049 4.605 4.556 0.000 0.000 0.301 401 H C 2.155 177.494 175.328 0.018 0.000 1.065 401 H CA 1.367 57.426 56.048 0.018 0.000 1.364 401 H CB -0.060 29.715 29.762 0.021 0.000 1.406 401 H HN 0.404 nan 8.280 nan 0.000 0.521 402 A N 0.151 123.063 122.820 0.154 0.000 1.930 402 A HA -0.163 4.157 4.320 0.000 0.000 0.217 402 A C 2.429 180.046 177.584 0.055 0.000 1.175 402 A CA 1.918 54.009 52.037 0.089 0.000 0.627 402 A CB -0.952 18.088 19.000 0.065 0.000 0.815 402 A HN 0.593 nan 8.150 nan 0.000 0.443 403 T N -2.111 112.471 114.554 0.047 0.000 2.777 403 T HA -0.125 4.225 4.350 0.000 0.000 0.266 403 T C 1.926 176.635 174.700 0.015 0.000 1.040 403 T CA 1.070 63.186 62.100 0.026 0.000 1.141 403 T CB -0.381 68.499 68.868 0.020 0.000 0.868 403 T HN 0.429 nan 8.240 nan 0.000 0.444 404 R N 1.235 121.739 120.500 0.006 0.000 2.152 404 R HA 0.146 4.486 4.340 0.000 0.000 0.232 404 R C 2.785 179.085 176.300 -0.001 0.000 1.117 404 R CA 1.176 57.267 56.100 -0.014 0.000 0.981 404 R CB -0.642 29.622 30.300 -0.058 0.000 0.870 404 R HN 0.592 nan 8.270 nan 0.000 0.451 405 A N 0.936 123.767 122.820 0.018 0.000 1.898 405 A HA 0.047 4.367 4.320 0.000 0.000 0.214 405 A C 2.344 179.939 177.584 0.019 0.000 1.183 405 A CA 1.221 53.273 52.037 0.025 0.000 0.622 405 A CB -0.342 18.685 19.000 0.045 0.000 0.824 405 A HN 0.316 nan 8.150 nan 0.000 0.444 406 A N -0.366 122.465 122.820 0.019 0.000 1.902 406 A HA -0.022 4.298 4.320 0.000 0.000 0.217 406 A C 2.193 179.783 177.584 0.009 0.000 1.181 406 A CA 1.783 53.828 52.037 0.015 0.000 0.623 406 A CB -0.985 18.024 19.000 0.015 0.000 0.818 406 A HN 0.372 nan 8.150 nan 0.000 0.443 407 V N 1.157 121.076 119.914 0.007 0.000 2.392 407 V HA -0.284 3.836 4.120 0.000 0.000 0.249 407 V C 2.508 178.603 176.094 0.002 0.000 1.059 407 V CA 2.394 64.695 62.300 0.003 0.000 1.051 407 V CB -0.864 30.958 31.823 -0.001 0.000 0.658 407 V HN 0.934 nan 8.190 nan 0.000 0.455 408 E N -0.504 119.698 120.200 0.003 0.000 2.442 408 E HA -0.066 4.284 4.350 0.000 0.000 0.195 408 E C 1.557 178.159 176.600 0.004 0.000 1.030 408 E CA 0.876 57.277 56.400 0.002 0.000 0.869 408 E CB 0.138 29.838 29.700 0.001 0.000 0.857 408 E HN 0.655 nan 8.360 nan 0.000 0.505 409 E N -0.072 120.131 120.200 0.006 0.000 2.744 409 E HA 0.204 4.554 4.350 0.000 0.000 0.210 409 E C -0.014 176.589 176.600 0.006 0.000 0.950 409 E CA 0.164 56.568 56.400 0.006 0.000 1.282 409 E CB 1.312 31.016 29.700 0.006 0.000 1.123 409 E HN 0.335 nan 8.360 nan 0.000 0.544 410 G N 0.718 109.523 108.800 0.007 0.000 2.760 410 G HA2 -0.194 3.766 3.960 0.000 0.000 0.246 410 G HA3 -0.194 3.766 3.960 0.000 0.000 0.246 410 G C -0.387 174.519 174.900 0.010 0.000 1.359 410 G CA -0.444 44.661 45.100 0.008 0.000 0.861 410 G HN 0.579 nan 8.290 nan 0.000 0.541 411 V N -2.568 117.352 119.914 0.010 0.000 3.074 411 V HA 1.001 5.121 4.120 0.000 0.000 0.314 411 V C 0.624 176.725 176.094 0.012 0.000 1.117 411 V CA 0.187 62.494 62.300 0.012 0.000 1.014 411 V CB 1.389 33.219 31.823 0.012 0.000 1.057 411 V HN 2.530 nan 8.190 nan 0.000 0.438 412 V N -1.352 118.571 119.914 0.014 0.000 3.182 412 V HA 1.001 5.121 4.120 0.000 0.000 0.308 412 V C 0.303 176.408 176.094 0.018 0.000 1.240 412 V CA -0.713 61.597 62.300 0.016 0.000 1.063 412 V CB 1.279 33.111 31.823 0.015 0.000 1.076 412 V HN 2.124 nan 8.190 nan 0.000 0.446 413 A N 1.026 123.859 122.820 0.022 0.000 2.491 413 A HA 0.662 4.982 4.320 0.000 0.000 0.261 413 A C 0.931 178.528 177.584 0.022 0.000 1.101 413 A CA 0.577 52.628 52.037 0.025 0.000 0.772 413 A CB -0.593 18.427 19.000 0.035 0.000 1.043 413 A HN 2.018 nan 8.150 nan 0.000 0.501 414 G N 1.251 110.061 108.800 0.016 0.000 2.479 414 G HA2 0.472 4.432 3.960 0.000 0.000 0.275 414 G HA3 0.472 4.432 3.960 0.000 0.000 0.275 414 G C 1.242 176.154 174.900 0.020 0.000 1.421 414 G CA 0.066 45.175 45.100 0.015 0.000 1.059 414 G HN 2.255 nan 8.290 nan 0.000 0.535 415 G N -2.163 106.649 108.800 0.020 0.000 2.187 415 G HA2 0.188 4.148 3.960 0.000 0.000 0.261 415 G HA3 0.188 4.148 3.960 0.000 0.000 0.261 415 G C 1.515 176.440 174.900 0.040 0.000 1.000 415 G CA 1.163 46.283 45.100 0.033 0.000 0.718 415 G HN 2.485 nan 8.290 nan 0.000 0.519 416 G N -2.077 106.742 108.800 0.032 0.000 2.258 416 G HA2 -0.083 3.877 3.960 0.000 0.000 0.274 416 G HA3 -0.083 3.877 3.960 0.000 0.000 0.274 416 G C 1.686 176.607 174.900 0.035 0.000 1.021 416 G CA 1.749 46.867 45.100 0.031 0.000 0.798 416 G HN 2.118 nan 8.290 nan 0.000 0.507 417 V N -0.676 119.261 119.914 0.039 0.000 2.379 417 V HA 0.230 4.350 4.120 0.000 0.000 0.245 417 V C 2.909 179.027 176.094 0.040 0.000 1.044 417 V CA 2.304 64.632 62.300 0.046 0.000 1.036 417 V CB -0.592 31.263 31.823 0.054 0.000 0.664 417 V HN 1.462 nan 8.190 nan 0.000 0.453 418 A N 0.468 123.308 122.820 0.033 0.000 1.896 418 A HA -0.276 4.044 4.320 0.000 0.000 0.220 418 A C 2.176 179.775 177.584 0.024 0.000 1.206 418 A CA 2.700 54.753 52.037 0.027 0.000 0.647 418 A CB -1.041 17.972 19.000 0.021 0.000 0.828 418 A HN 0.570 nan 8.150 nan 0.000 0.455 419 L N -1.060 120.176 121.223 0.022 0.000 2.046 419 L HA -0.109 4.231 4.340 0.000 0.000 0.208 419 L C 2.397 179.279 176.870 0.021 0.000 1.077 419 L CA 1.741 56.592 54.840 0.018 0.000 0.747 419 L CB -0.676 41.393 42.059 0.017 0.000 0.896 419 L HN 0.445 nan 8.230 nan 0.000 0.432 420 I N -1.460 119.127 120.570 0.027 0.000 2.361 420 I HA -0.277 3.893 4.170 0.000 0.000 0.251 420 I C 2.432 178.566 176.117 0.029 0.000 1.133 420 I CA 0.757 62.075 61.300 0.029 0.000 1.413 420 I CB -0.115 37.907 38.000 0.038 0.000 1.073 420 I HN 0.173 nan 8.210 nan 0.000 0.424 421 R N -0.092 120.428 120.500 0.032 0.000 2.062 421 R HA -0.064 4.276 4.340 0.000 0.000 0.229 421 R C 2.337 178.650 176.300 0.021 0.000 1.128 421 R CA 1.662 57.781 56.100 0.031 0.000 0.960 421 R CB -1.315 29.006 30.300 0.035 0.000 0.855 421 R HN 0.423 nan 8.270 nan 0.000 0.432 422 V N -0.472 119.453 119.914 0.017 0.000 2.515 422 V HA -0.052 4.068 4.120 0.000 0.000 0.250 422 V C 2.028 178.128 176.094 0.010 0.000 1.058 422 V CA 1.871 64.178 62.300 0.012 0.000 1.064 422 V CB -0.836 30.992 31.823 0.008 0.000 0.675 422 V HN 0.200 nan 8.190 nan 0.000 0.461 423 A N 1.481 124.309 122.820 0.012 0.000 1.948 423 A HA -0.188 4.132 4.320 0.000 0.000 0.220 423 A C 2.542 180.132 177.584 0.010 0.000 1.177 423 A CA 2.809 54.852 52.037 0.011 0.000 0.636 423 A CB -0.999 18.008 19.000 0.012 0.000 0.815 423 A HN 1.001 nan 8.150 nan 0.000 0.449 424 S N -0.442 115.265 115.700 0.012 0.000 2.425 424 S HA -0.016 4.454 4.470 0.000 0.000 0.225 424 S C 1.727 176.332 174.600 0.008 0.000 1.024 424 S CA 0.785 58.991 58.200 0.010 0.000 0.951 424 S CB -0.222 62.986 63.200 0.012 0.000 0.796 424 S HN 0.602 nan 8.310 nan 0.000 0.498 425 K N 1.480 121.886 120.400 0.008 0.000 2.103 425 K HA 0.031 4.351 4.320 0.000 0.000 0.207 425 K C 1.332 177.935 176.600 0.005 0.000 1.048 425 K CA 1.113 57.404 56.287 0.006 0.000 0.930 425 K CB -0.508 31.996 32.500 0.007 0.000 0.716 425 K HN 0.436 nan 8.250 nan 0.000 0.444 426 L N 0.375 121.601 121.223 0.005 0.000 2.653 426 L HA 0.178 4.518 4.340 0.000 0.000 0.232 426 L C 1.971 178.843 176.870 0.003 0.000 1.169 426 L CA -0.363 54.480 54.840 0.004 0.000 0.951 426 L CB -0.165 41.896 42.059 0.003 0.000 1.181 426 L HN 0.048 nan 8.230 nan 0.000 0.460 427 A N 0.090 122.913 122.820 0.004 0.000 2.032 427 A HA -0.207 4.113 4.320 0.000 0.000 0.221 427 A C 1.561 179.146 177.584 0.002 0.000 1.165 427 A CA 1.763 53.802 52.037 0.003 0.000 0.645 427 A CB -0.213 18.789 19.000 0.003 0.000 0.807 427 A HN 0.361 nan 8.150 nan 0.000 0.453 428 D N -1.281 119.120 120.400 0.002 0.000 2.368 428 D HA 0.210 4.850 4.640 0.000 0.000 0.218 428 D C -0.208 176.092 176.300 0.001 0.000 1.112 428 D CA -0.262 53.739 54.000 0.001 0.000 0.834 428 D CB 0.091 40.891 40.800 0.001 0.000 0.953 428 D HN 0.271 nan 8.370 nan 0.000 0.505 429 L N 1.725 122.949 121.223 0.002 0.000 2.410 429 L HA 0.167 4.507 4.340 0.000 0.000 0.273 429 L C 0.297 177.168 176.870 0.002 0.000 1.152 429 L CA 0.507 55.348 54.840 0.002 0.000 0.855 429 L CB 0.179 42.239 42.059 0.002 0.000 1.129 429 L HN -0.203 nan 8.230 nan 0.000 0.463 430 R N 2.728 123.229 120.500 0.002 0.000 2.888 430 R HA 0.718 5.058 4.340 0.000 0.000 0.264 430 R C -0.284 176.018 176.300 0.002 0.000 1.045 430 R CA -0.512 55.589 56.100 0.002 0.000 0.962 430 R CB 1.574 31.875 30.300 0.002 0.000 1.210 430 R HN 0.783 nan 8.270 nan 0.000 0.479 431 G N -0.395 108.406 108.800 0.002 0.000 2.971 431 G HA2 0.194 4.154 3.960 0.000 0.000 0.235 431 G HA3 0.194 4.154 3.960 0.000 0.000 0.235 431 G C 0.086 174.988 174.900 0.003 0.000 1.351 431 G CA -0.314 44.787 45.100 0.003 0.000 1.039 431 G HN 0.436 nan 8.290 nan 0.000 0.563 432 Q N -0.104 119.697 119.800 0.003 0.000 2.369 432 Q HA 0.072 4.412 4.340 0.000 0.000 0.206 432 Q C 0.535 176.537 176.000 0.003 0.000 0.963 432 Q CA 0.760 56.565 55.803 0.003 0.000 0.894 432 Q CB -0.010 28.730 28.738 0.003 0.000 0.965 432 Q HN 0.605 nan 8.270 nan 0.000 0.475 433 N N -1.828 116.874 118.700 0.003 0.000 3.179 433 N HA -0.034 4.706 4.740 0.000 0.000 0.250 433 N C 0.047 175.558 175.510 0.003 0.000 1.507 433 N CA -0.274 52.778 53.050 0.003 0.000 0.883 433 N CB 0.982 39.471 38.487 0.003 0.000 1.435 433 N HN -0.243 nan 8.380 nan 0.000 0.532 434 E N 0.302 120.504 120.200 0.003 0.000 2.077 434 E HA -0.112 4.238 4.350 0.000 0.000 0.193 434 E C 0.627 177.229 176.600 0.003 0.000 0.989 434 E CA 1.804 58.206 56.400 0.002 0.000 0.800 434 E CB -0.323 29.378 29.700 0.002 0.000 0.746 434 E HN 0.526 nan 8.360 nan 0.000 0.452 435 D N 0.173 120.575 120.400 0.003 0.000 2.144 435 D HA -0.156 4.484 4.640 0.000 0.000 0.199 435 D C 1.868 178.171 176.300 0.005 0.000 0.984 435 D CA 0.956 54.959 54.000 0.004 0.000 0.834 435 D CB -0.230 40.572 40.800 0.005 0.000 0.955 435 D HN 0.378 nan 8.370 nan 0.000 0.465 436 Q N 0.083 119.886 119.800 0.005 0.000 2.226 436 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 436 Q C 1.680 177.682 176.000 0.004 0.000 0.975 436 Q CA 0.678 56.483 55.803 0.005 0.000 0.866 436 Q CB -0.015 28.725 28.738 0.005 0.000 0.915 436 Q HN 0.274 nan 8.270 nan 0.000 0.440 437 N N 0.114 118.817 118.700 0.004 0.000 2.106 437 N HA -0.114 4.626 4.740 0.000 0.000 0.188 437 N C 1.877 177.390 175.510 0.004 0.000 1.029 437 N CA 0.987 54.039 53.050 0.003 0.000 0.848 437 N CB -0.417 38.072 38.487 0.003 0.000 1.007 437 N HN 0.026 nan 8.380 nan 0.000 0.423 438 V N 0.954 120.870 119.914 0.004 0.000 2.407 438 V HA -0.150 3.970 4.120 0.000 0.000 0.248 438 V C 2.379 178.476 176.094 0.005 0.000 1.055 438 V CA 1.957 64.260 62.300 0.004 0.000 1.049 438 V CB -1.253 30.572 31.823 0.004 0.000 0.662 438 V HN 0.364 nan 8.190 nan 0.000 0.455 439 G N -0.202 108.601 108.800 0.005 0.000 2.442 439 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 439 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 439 G C 1.567 176.471 174.900 0.006 0.000 1.141 439 G CA 1.059 46.163 45.100 0.006 0.000 0.763 439 G HN 0.493 nan 8.290 nan 0.000 0.554 440 I N -0.020 120.553 120.570 0.005 0.000 2.133 440 I HA -0.083 4.087 4.170 0.000 0.000 0.238 440 I C 2.747 178.867 176.117 0.005 0.000 1.074 440 I CA 1.033 62.336 61.300 0.005 0.000 1.342 440 I CB -0.092 37.911 38.000 0.004 0.000 1.053 440 I HN -0.042 nan 8.210 nan 0.000 0.404 441 K N 0.585 120.988 120.400 0.005 0.000 2.113 441 K HA -0.146 4.174 4.320 0.000 0.000 0.208 441 K C 1.941 178.544 176.600 0.005 0.000 1.047 441 K CA 1.097 57.387 56.287 0.005 0.000 0.928 441 K CB -0.857 31.645 32.500 0.004 0.000 0.716 441 K HN 0.136 nan 8.250 nan 0.000 0.446 442 V N 0.543 120.461 119.914 0.006 0.000 2.287 442 V HA -0.303 3.817 4.120 0.000 0.000 0.248 442 V C 2.203 178.302 176.094 0.008 0.000 1.053 442 V CA 2.115 64.419 62.300 0.007 0.000 1.027 442 V CB -0.748 31.080 31.823 0.007 0.000 0.646 442 V HN 0.393 nan 8.190 nan 0.000 0.447 443 A N -0.331 122.493 122.820 0.007 0.000 1.873 443 A HA -0.136 4.184 4.320 0.000 0.000 0.215 443 A C 2.175 179.764 177.584 0.007 0.000 1.186 443 A CA 1.771 53.813 52.037 0.008 0.000 0.616 443 A CB -0.547 18.457 19.000 0.006 0.000 0.823 443 A HN 0.502 nan 8.150 nan 0.000 0.442 444 L N -1.182 120.045 121.223 0.006 0.000 1.990 444 L HA -0.241 4.099 4.340 0.000 0.000 0.213 444 L C 2.787 179.662 176.870 0.008 0.000 1.072 444 L CA 2.039 56.883 54.840 0.007 0.000 0.755 444 L CB -0.588 41.475 42.059 0.006 0.000 0.889 444 L HN 0.368 nan 8.230 nan 0.000 0.432 445 R N -0.100 120.404 120.500 0.007 0.000 2.159 445 R HA -0.160 4.180 4.340 0.000 0.000 0.237 445 R C 2.241 178.546 176.300 0.008 0.000 1.131 445 R CA 1.297 57.401 56.100 0.007 0.000 0.982 445 R CB -0.189 30.114 30.300 0.006 0.000 0.868 445 R HN 0.423 nan 8.270 nan 0.000 0.453 446 A N -0.295 122.531 122.820 0.009 0.000 2.021 446 A HA -0.047 4.273 4.320 0.000 0.000 0.216 446 A C 1.951 179.542 177.584 0.012 0.000 1.163 446 A CA 0.601 52.645 52.037 0.011 0.000 0.676 446 A CB -0.165 18.842 19.000 0.012 0.000 0.818 446 A HN 0.261 nan 8.150 nan 0.000 0.453 447 M N -0.430 119.177 119.600 0.011 0.000 2.358 447 M HA -0.132 4.348 4.480 0.000 0.000 0.264 447 M C 1.585 177.894 176.300 0.015 0.000 1.064 447 M CA 1.092 56.400 55.300 0.012 0.000 1.093 447 M CB -0.185 32.421 32.600 0.011 0.000 1.401 447 M HN 0.455 nan 8.290 nan 0.000 0.440 448 E N -0.158 120.051 120.200 0.014 0.000 2.418 448 E HA -0.105 4.245 4.350 0.000 0.000 0.197 448 E C 1.916 178.525 176.600 0.014 0.000 1.026 448 E CA 0.690 57.099 56.400 0.014 0.000 0.862 448 E CB 0.025 29.731 29.700 0.011 0.000 0.799 448 E HN 0.521 nan 8.360 nan 0.000 0.518 449 A N 1.810 124.638 122.820 0.014 0.000 1.897 449 A HA -0.051 4.269 4.320 0.000 0.000 0.215 449 A C -0.396 177.197 177.584 0.015 0.000 1.181 449 A CA 0.695 52.739 52.037 0.013 0.000 0.620 449 A CB -1.184 17.823 19.000 0.013 0.000 0.821 449 A HN 0.117 nan 8.150 nan 0.000 0.443 450 P HA -0.193 nan 4.420 nan 0.000 0.215 450 P C 1.824 179.137 177.300 0.023 0.000 1.157 450 P CA 0.860 63.972 63.100 0.020 0.000 0.874 450 P CB -0.147 31.567 31.700 0.022 0.000 0.790 451 L N -0.558 120.680 121.223 0.025 0.000 2.012 451 L HA -0.199 4.141 4.340 0.000 0.000 0.210 451 L C 2.276 179.156 176.870 0.017 0.000 1.073 451 L CA 2.058 56.916 54.840 0.030 0.000 0.748 451 L CB -0.533 41.546 42.059 0.033 0.000 0.891 451 L HN -0.096 nan 8.230 nan 0.000 0.431 452 R N -0.793 119.713 120.500 0.010 0.000 2.120 452 R HA -0.182 4.158 4.340 0.000 0.000 0.234 452 R C 2.342 178.643 176.300 0.002 0.000 1.123 452 R CA 1.317 57.417 56.100 -0.000 0.000 0.975 452 R CB -0.128 30.172 30.300 0.000 0.000 0.866 452 R HN 0.419 nan 8.270 nan 0.000 0.446 453 Q N 0.304 120.110 119.800 0.009 0.000 2.096 453 Q HA -0.008 4.332 4.340 0.000 0.000 0.197 453 Q C 2.113 178.122 176.000 0.015 0.000 0.964 453 Q CA 1.252 57.061 55.803 0.011 0.000 0.838 453 Q CB -0.024 28.722 28.738 0.012 0.000 0.906 453 Q HN 0.362 nan 8.270 nan 0.000 0.444 454 I N -0.121 120.463 120.570 0.023 0.000 2.151 454 I HA -0.303 3.867 4.170 0.000 0.000 0.243 454 I C 2.225 178.368 176.117 0.043 0.000 1.080 454 I CA 1.060 62.381 61.300 0.036 0.000 1.339 454 I CB -0.353 37.676 38.000 0.049 0.000 1.039 454 I HN -0.022 nan 8.210 nan 0.000 0.409 455 V N 0.483 120.414 119.914 0.029 0.000 2.490 455 V HA -0.256 3.864 4.120 0.000 0.000 0.250 455 V C 2.277 178.371 176.094 -0.000 0.000 1.061 455 V CA 1.594 63.897 62.300 0.004 0.000 1.064 455 V CB -0.383 31.393 31.823 -0.079 0.000 0.670 455 V HN 0.368 nan 8.190 nan 0.000 0.461 456 L N 0.235 121.458 121.223 0.000 0.000 2.109 456 L HA -0.057 4.283 4.340 0.000 0.000 0.207 456 L C 2.011 178.885 176.870 0.006 0.000 1.086 456 L CA 1.820 56.660 54.840 -0.001 0.000 0.760 456 L CB -0.669 41.389 42.059 -0.001 0.000 0.910 456 L HN 0.350 nan 8.230 nan 0.000 0.437 457 N N -1.758 116.949 118.700 0.011 0.000 2.519 457 N HA -0.173 4.567 4.740 0.000 0.000 0.186 457 N C 1.245 176.764 175.510 0.016 0.000 1.062 457 N CA 0.956 54.013 53.050 0.013 0.000 0.910 457 N CB -0.169 38.327 38.487 0.014 0.000 0.958 457 N HN 0.416 nan 8.380 nan 0.000 0.445 458 C N -0.422 118.893 119.300 0.024 0.000 2.791 458 C HA 0.281 4.742 4.460 0.000 0.000 0.270 458 C C 1.682 176.685 174.990 0.022 0.000 1.257 458 C CA -0.031 59.006 59.018 0.031 0.000 1.699 458 C CB -0.799 26.980 27.740 0.065 0.000 1.904 458 C HN 0.619 nan 8.230 nan 0.000 0.603 459 G N 1.555 110.363 108.800 0.013 0.000 2.147 459 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 459 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 459 G C -0.330 174.573 174.900 0.005 0.000 1.005 459 G CA 0.241 45.345 45.100 0.007 0.000 0.713 459 G HN 0.616 nan 8.290 nan 0.000 0.515 460 E N -0.019 120.181 120.200 -0.000 0.000 2.281 460 E HA 0.445 4.795 4.350 0.000 0.000 0.262 460 E C -0.146 176.433 176.600 -0.035 0.000 0.933 460 E CA -0.924 55.467 56.400 -0.016 0.000 0.809 460 E CB 0.967 30.654 29.700 -0.021 0.000 1.242 460 E HN 0.335 nan 8.360 nan 0.000 0.418 461 E N 2.328 122.503 120.200 -0.042 0.000 2.220 461 E HA 0.026 4.376 4.350 0.000 0.000 0.272 461 E C -1.934 174.631 176.600 -0.058 0.000 1.099 461 E CA -1.340 55.038 56.400 -0.038 0.000 0.907 461 E CB 0.654 30.338 29.700 -0.026 0.000 1.022 461 E HN 0.278 nan 8.360 nan 0.000 0.428 462 P HA -0.097 nan 4.420 nan 0.000 0.219 462 P C 1.334 178.608 177.300 -0.045 0.000 1.154 462 P CA 0.776 63.845 63.100 -0.052 0.000 0.826 462 P CB 0.229 31.912 31.700 -0.029 0.000 0.795 463 S N -0.611 115.072 115.700 -0.029 0.000 2.402 463 S HA -0.069 4.401 4.470 0.000 0.000 0.229 463 S C 2.047 176.633 174.600 -0.023 0.000 1.021 463 S CA 0.918 59.105 58.200 -0.021 0.000 0.974 463 S CB -1.729 61.463 63.200 -0.013 0.000 0.800 463 S HN -0.069 nan 8.310 nan 0.000 0.484 464 V N 1.619 121.516 119.914 -0.028 0.000 2.358 464 V HA -0.095 4.025 4.120 0.000 0.000 0.246 464 V C 2.563 178.642 176.094 -0.024 0.000 1.047 464 V CA 1.293 63.580 62.300 -0.021 0.000 1.035 464 V CB -0.604 31.211 31.823 -0.013 0.000 0.658 464 V HN 0.408 nan 8.190 nan 0.000 0.452 465 V N 0.250 120.125 119.914 -0.065 0.000 2.295 465 V HA -0.260 3.860 4.120 0.000 0.000 0.246 465 V C 2.713 178.796 176.094 -0.018 0.000 1.049 465 V CA 2.096 64.349 62.300 -0.079 0.000 1.024 465 V CB -1.056 30.570 31.823 -0.329 0.000 0.648 465 V HN 0.561 nan 8.190 nan 0.000 0.447 466 A N 0.218 123.022 122.820 -0.027 0.000 1.883 466 A HA -0.280 4.040 4.320 0.000 0.000 0.217 466 A C 2.052 179.638 177.584 0.003 0.000 1.186 466 A CA 2.275 54.311 52.037 -0.002 0.000 0.624 466 A CB -0.826 18.171 19.000 -0.004 0.000 0.822 466 A HN 0.584 nan 8.150 nan 0.000 0.444 467 N N -0.262 118.434 118.700 -0.008 0.000 2.061 467 N HA -0.159 4.581 4.740 0.000 0.000 0.193 467 N C 1.999 177.499 175.510 -0.017 0.000 1.030 467 N CA 2.450 55.494 53.050 -0.010 0.000 0.856 467 N CB -0.774 37.704 38.487 -0.015 0.000 1.023 467 N HN 0.715 nan 8.380 nan 0.000 0.424 468 T N -2.114 112.415 114.554 -0.042 0.000 3.023 468 T HA 0.051 4.401 4.350 0.000 0.000 0.266 468 T C 1.953 176.642 174.700 -0.020 0.000 1.093 468 T CA 0.647 62.690 62.100 -0.095 0.000 1.129 468 T CB -0.427 68.283 68.868 -0.263 0.000 0.899 468 T HN -0.074 nan 8.240 nan 0.000 0.491 469 V N 1.561 121.493 119.914 0.029 0.000 2.453 469 V HA -0.033 4.087 4.120 0.000 0.000 0.247 469 V C 2.708 178.886 176.094 0.140 0.000 1.048 469 V CA 1.587 63.961 62.300 0.123 0.000 1.049 469 V CB -0.487 31.395 31.823 0.099 0.000 0.672 469 V HN 0.507 nan 8.190 nan 0.000 0.457 470 K N 0.366 120.808 120.400 0.069 0.000 2.288 470 K HA -0.030 4.290 4.320 0.000 0.000 0.201 470 K C 2.091 178.710 176.600 0.031 0.000 1.048 470 K CA 1.045 57.360 56.287 0.047 0.000 0.956 470 K CB -0.381 32.134 32.500 0.025 0.000 0.746 470 K HN 0.552 nan 8.250 nan 0.000 0.461 471 G N 1.058 109.871 108.800 0.022 0.000 2.509 471 G HA2 -0.078 3.882 3.960 0.000 0.000 0.218 471 G HA3 -0.078 3.882 3.960 0.000 0.000 0.218 471 G C 0.718 175.588 174.900 -0.050 0.000 1.124 471 G CA 0.569 45.659 45.100 -0.017 0.000 0.776 471 G HN 0.348 nan 8.290 nan 0.000 0.547 472 G N -1.060 107.737 108.800 -0.005 0.000 2.606 472 G HA2 0.545 4.505 3.960 0.000 0.000 0.262 472 G HA3 0.545 4.505 3.960 0.000 0.000 0.262 472 G C -1.114 173.771 174.900 -0.025 0.000 1.394 472 G CA -0.455 44.569 45.100 -0.127 0.000 1.044 472 G HN 0.118 nan 8.290 nan 0.000 0.553 473 D N -2.359 118.031 120.400 -0.017 0.000 2.596 473 D HA 0.480 5.120 4.640 0.000 0.000 0.262 473 D C 0.927 177.268 176.300 0.067 0.000 1.210 473 D CA 0.471 54.483 54.000 0.020 0.000 0.873 473 D CB 1.552 42.339 40.800 -0.021 0.000 1.408 473 D HN 0.858 nan 8.370 nan 0.000 0.441 474 G N 1.283 110.114 108.800 0.053 0.000 2.690 474 G HA2 -0.389 3.571 3.960 0.000 0.000 0.334 474 G HA3 -0.389 3.571 3.960 0.000 0.000 0.334 474 G C 0.369 175.321 174.900 0.087 0.000 1.250 474 G CA 0.873 46.009 45.100 0.059 0.000 0.994 474 G HN 0.648 nan 8.290 nan 0.000 0.549 475 N N -0.135 118.625 118.700 0.100 0.000 2.279 475 N HA 0.303 5.043 4.740 0.000 0.000 0.226 475 N C -0.204 175.399 175.510 0.155 0.000 1.126 475 N CA -0.276 52.836 53.050 0.102 0.000 0.846 475 N CB 0.352 38.882 38.487 0.071 0.000 1.050 475 N HN 0.454 nan 8.380 nan 0.000 0.502 476 Y N 1.257 121.584 120.300 0.044 0.000 2.377 476 Y HA 0.444 4.994 4.550 0.000 0.000 0.330 476 Y C 0.557 176.515 175.900 0.097 0.000 1.108 476 Y CA 0.026 58.166 58.100 0.065 0.000 1.308 476 Y CB 0.480 38.968 38.460 0.047 0.000 1.216 476 Y HN -0.010 nan 8.280 nan 0.000 0.518 477 G N 3.932 112.576 108.800 -0.260 0.000 2.749 477 G HA2 0.249 4.209 3.960 0.000 0.000 0.300 477 G HA3 0.249 4.209 3.960 0.000 0.000 0.300 477 G C -2.444 172.415 174.900 -0.068 0.000 1.352 477 G CA -0.902 44.115 45.100 -0.139 0.000 0.789 477 G HN 0.515 nan 8.290 nan 0.000 0.509 478 Y N 1.354 121.602 120.300 -0.086 0.000 2.320 478 Y HA 0.578 5.128 4.550 0.000 0.000 0.334 478 Y C -0.048 175.751 175.900 -0.168 0.000 1.055 478 Y CA -1.420 56.576 58.100 -0.172 0.000 1.143 478 Y CB 1.563 39.938 38.460 -0.141 0.000 1.193 478 Y HN 0.415 nan 8.280 nan 0.000 0.477 479 N N 4.555 122.818 118.700 -0.728 0.000 2.527 479 N HA 0.249 4.989 4.740 0.000 0.000 0.236 479 N C 0.219 175.236 175.510 -0.822 0.000 0.999 479 N CA 0.397 53.113 53.050 -0.556 0.000 0.935 479 N CB 1.293 39.561 38.487 -0.365 0.000 1.132 479 N HN 0.873 nan 8.380 nan 0.000 0.511 480 A N 3.775 126.305 122.820 -0.483 0.000 1.930 480 A HA -0.023 4.297 4.320 0.000 0.000 0.217 480 A C 2.083 179.543 177.584 -0.206 0.000 1.175 480 A CA 1.658 53.532 52.037 -0.272 0.000 0.627 480 A CB -0.636 18.368 19.000 0.007 0.000 0.815 480 A HN 0.702 nan 8.150 nan 0.000 0.443 481 A N -0.303 122.410 122.820 -0.180 0.000 1.865 481 A HA -0.144 4.176 4.320 0.000 0.000 0.217 481 A C 2.360 179.852 177.584 -0.153 0.000 1.191 481 A CA 2.645 54.605 52.037 -0.129 0.000 0.623 481 A CB -1.162 17.777 19.000 -0.102 0.000 0.826 481 A HN 0.876 nan 8.150 nan 0.000 0.444 482 T N -4.396 110.026 114.554 -0.219 0.000 3.069 482 T HA 0.310 4.660 4.350 0.000 0.000 0.252 482 T C 0.336 174.894 174.700 -0.238 0.000 1.053 482 T CA 0.819 62.806 62.100 -0.189 0.000 0.964 482 T CB -0.140 68.630 68.868 -0.163 0.000 1.005 482 T HN 0.558 nan 8.240 nan 0.000 0.532 483 E N 1.208 121.178 120.200 -0.385 0.000 2.791 483 E HA -0.178 4.172 4.350 0.000 0.000 0.271 483 E C -0.197 176.178 176.600 -0.375 0.000 1.044 483 E CA 1.018 57.197 56.400 -0.367 0.000 0.814 483 E CB -1.271 28.373 29.700 -0.094 0.000 1.400 483 E HN 0.973 nan 8.360 nan 0.000 0.423 484 E N -0.771 119.119 120.200 -0.516 0.000 2.367 484 E HA 0.476 4.826 4.350 0.000 0.000 0.273 484 E C -0.765 175.581 176.600 -0.423 0.000 0.903 484 E CA -0.969 55.217 56.400 -0.357 0.000 0.764 484 E CB 0.980 30.607 29.700 -0.123 0.000 1.252 484 E HN 0.047 nan 8.360 nan 0.000 0.446 485 Y N 0.399 120.680 120.300 -0.032 0.000 2.300 485 Y HA 0.633 5.183 4.550 0.000 0.000 0.328 485 Y C 1.107 176.945 175.900 -0.103 0.000 1.270 485 Y CA 0.875 58.901 58.100 -0.123 0.000 1.352 485 Y CB 1.686 40.066 38.460 -0.134 0.000 1.286 485 Y HN 0.857 nan 8.280 nan 0.000 0.536 486 G N 0.576 109.356 108.800 -0.033 0.000 2.325 486 G HA2 0.013 3.973 3.960 0.000 0.000 0.295 486 G HA3 0.013 3.973 3.960 0.000 0.000 0.295 486 G C -1.929 173.016 174.900 0.076 0.000 1.274 486 G CA -1.170 43.981 45.100 0.086 0.000 0.857 486 G HN 0.541 nan 8.290 nan 0.000 0.499 487 N N 1.158 119.921 118.700 0.106 0.000 2.406 487 N HA 0.118 4.858 4.740 0.000 0.000 0.251 487 N C 1.711 177.246 175.510 0.042 0.000 1.069 487 N CA -0.526 52.583 53.050 0.098 0.000 0.947 487 N CB 0.797 39.340 38.487 0.094 0.000 1.111 487 N HN 0.393 nan 8.380 nan 0.000 0.497 488 M N 3.411 123.029 119.600 0.030 0.000 2.108 488 M HA -0.166 4.314 4.480 0.000 0.000 0.261 488 M C 1.611 177.917 176.300 0.010 0.000 1.066 488 M CA 1.123 56.427 55.300 0.007 0.000 1.107 488 M CB -0.610 31.995 32.600 0.008 0.000 1.356 488 M HN 0.532 nan 8.290 nan 0.000 0.406 489 I N 0.388 120.971 120.570 0.021 0.000 2.394 489 I HA -0.238 3.932 4.170 0.000 0.000 0.251 489 I C 1.794 177.919 176.117 0.013 0.000 1.136 489 I CA 1.317 62.627 61.300 0.017 0.000 1.425 489 I CB -1.404 36.609 38.000 0.022 0.000 1.079 489 I HN 0.247 nan 8.210 nan 0.000 0.425 490 D N 0.726 121.137 120.400 0.018 0.000 2.149 490 D HA -0.064 4.576 4.640 0.000 0.000 0.201 490 D C 2.187 178.489 176.300 0.004 0.000 0.972 490 D CA 0.968 54.977 54.000 0.014 0.000 0.835 490 D CB -0.023 40.791 40.800 0.023 0.000 0.966 490 D HN 0.331 nan 8.370 nan 0.000 0.476 491 M N -0.662 118.936 119.600 -0.003 0.000 2.618 491 M HA 0.166 4.646 4.480 0.000 0.000 0.240 491 M C 1.201 177.490 176.300 -0.019 0.000 1.123 491 M CA 0.552 55.841 55.300 -0.018 0.000 1.060 491 M CB 0.416 32.994 32.600 -0.036 0.000 1.535 491 M HN 0.032 nan 8.290 nan 0.000 0.507 492 G N 1.925 110.720 108.800 -0.009 0.000 2.162 492 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 492 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 492 G C 0.208 175.102 174.900 -0.010 0.000 0.976 492 G CA -0.175 44.920 45.100 -0.008 0.000 0.655 492 G HN 0.563 nan 8.290 nan 0.000 0.533 493 I N 1.936 122.497 120.570 -0.014 0.000 2.268 493 I HA 0.294 4.464 4.170 0.000 0.000 0.298 493 I C 0.572 176.688 176.117 -0.002 0.000 1.185 493 I CA -0.008 61.284 61.300 -0.014 0.000 1.548 493 I CB -0.237 37.748 38.000 -0.026 0.000 1.492 493 I HN 0.079 nan 8.210 nan 0.000 0.711 494 L N 3.108 124.333 121.223 0.002 0.000 2.296 494 L HA 0.585 4.925 4.340 0.000 0.000 0.286 494 L C -0.548 176.329 176.870 0.011 0.000 1.023 494 L CA -0.957 53.888 54.840 0.008 0.000 0.812 494 L CB 1.120 43.184 42.059 0.009 0.000 1.223 494 L HN 0.200 nan 8.230 nan 0.000 0.421 495 D N 2.997 123.405 120.400 0.013 0.000 2.225 495 D HA 0.393 5.033 4.640 0.000 0.000 0.249 495 D C -2.455 173.856 176.300 0.017 0.000 1.052 495 D CA -1.491 52.518 54.000 0.016 0.000 0.909 495 D CB 1.557 42.368 40.800 0.017 0.000 1.186 495 D HN 0.263 nan 8.370 nan 0.000 0.431 496 P HA 0.157 nan 4.420 nan 0.000 0.279 496 P C 0.629 177.939 177.300 0.017 0.000 1.239 496 P CA -0.284 62.828 63.100 0.020 0.000 0.789 496 P CB 0.796 32.512 31.700 0.027 0.000 0.933 497 T N 1.696 116.258 114.554 0.013 0.000 2.674 497 T HA -0.189 4.161 4.350 0.000 0.000 0.265 497 T C 1.638 176.341 174.700 0.004 0.000 1.039 497 T CA 1.320 63.425 62.100 0.007 0.000 1.150 497 T CB -0.472 68.399 68.868 0.004 0.000 0.864 497 T HN 0.489 nan 8.240 nan 0.000 0.427 498 K N 0.838 121.243 120.400 0.008 0.000 2.107 498 K HA -0.189 4.131 4.320 0.000 0.000 0.211 498 K C 2.395 179.004 176.600 0.014 0.000 1.049 498 K CA 1.892 58.184 56.287 0.008 0.000 0.927 498 K CB -0.503 32.009 32.500 0.020 0.000 0.714 498 K HN 0.325 nan 8.250 nan 0.000 0.452 499 V N -0.291 119.639 119.914 0.027 0.000 2.358 499 V HA -0.173 3.947 4.120 0.000 0.000 0.246 499 V C 1.747 177.853 176.094 0.020 0.000 1.047 499 V CA 2.419 64.741 62.300 0.036 0.000 1.035 499 V CB -0.711 31.140 31.823 0.047 0.000 0.658 499 V HN 0.379 nan 8.190 nan 0.000 0.452 500 T N 0.663 115.224 114.554 0.011 0.000 2.746 500 T HA -0.133 4.217 4.350 0.000 0.000 0.267 500 T C 2.039 176.730 174.700 -0.014 0.000 1.039 500 T CA 1.818 63.921 62.100 0.005 0.000 1.142 500 T CB -0.433 68.439 68.868 0.007 0.000 0.866 500 T HN 0.517 nan 8.240 nan 0.000 0.444 501 R N 1.218 121.702 120.500 -0.028 0.000 2.082 501 R HA -0.075 4.265 4.340 0.000 0.000 0.234 501 R C 2.546 178.778 176.300 -0.113 0.000 1.136 501 R CA 1.909 57.973 56.100 -0.059 0.000 0.935 501 R CB -0.842 29.425 30.300 -0.054 0.000 0.842 501 R HN 0.282 nan 8.270 nan 0.000 0.430 502 S N 0.720 116.348 115.700 -0.119 0.000 2.370 502 S HA -0.135 4.335 4.470 0.000 0.000 0.226 502 S C 2.036 176.556 174.600 -0.134 0.000 1.033 502 S CA 1.236 59.297 58.200 -0.232 0.000 1.011 502 S CB -0.351 62.822 63.200 -0.046 0.000 0.852 502 S HN 0.579 nan 8.310 nan 0.000 0.457 503 A N 1.905 124.729 122.820 0.008 0.000 1.869 503 A HA -0.153 4.167 4.320 0.000 0.000 0.218 503 A C 2.121 179.714 177.584 0.015 0.000 1.203 503 A CA 1.604 53.675 52.037 0.056 0.000 0.638 503 A CB -1.020 18.005 19.000 0.043 0.000 0.831 503 A HN 0.462 nan 8.150 nan 0.000 0.450 504 L N -0.729 120.475 121.223 -0.032 0.000 2.017 504 L HA -0.257 4.083 4.340 0.000 0.000 0.208 504 L C 2.792 179.625 176.870 -0.060 0.000 1.073 504 L CA 2.403 57.224 54.840 -0.032 0.000 0.745 504 L CB -0.856 41.183 42.059 -0.034 0.000 0.894 504 L HN 0.578 nan 8.230 nan 0.000 0.432 505 Q N -1.181 118.522 119.800 -0.162 0.000 2.061 505 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 505 Q C 2.057 177.997 176.000 -0.100 0.000 0.984 505 Q CA 2.126 57.810 55.803 -0.199 0.000 0.846 505 Q CB -0.253 28.266 28.738 -0.364 0.000 0.902 505 Q HN 0.483 nan 8.270 nan 0.000 0.421 506 Y N -0.156 120.151 120.300 0.012 0.000 2.200 506 Y HA -0.118 4.432 4.550 0.000 0.000 0.290 506 Y C 2.362 178.268 175.900 0.011 0.000 1.137 506 Y CA 0.729 58.836 58.100 0.012 0.000 1.163 506 Y CB -0.994 37.474 38.460 0.012 0.000 0.988 506 Y HN 0.129 nan 8.280 nan 0.000 0.518 507 A N 0.185 123.102 122.820 0.163 0.000 1.902 507 A HA -0.134 4.186 4.320 0.000 0.000 0.217 507 A C 2.512 180.138 177.584 0.071 0.000 1.181 507 A CA 2.042 54.137 52.037 0.096 0.000 0.623 507 A CB -1.230 17.810 19.000 0.066 0.000 0.818 507 A HN 0.389 nan 8.150 nan 0.000 0.443 508 A N -0.803 122.049 122.820 0.054 0.000 1.877 508 A HA -0.122 4.198 4.320 0.000 0.000 0.216 508 A C 2.477 180.089 177.584 0.046 0.000 1.186 508 A CA 2.252 54.311 52.037 0.036 0.000 0.620 508 A CB -1.151 17.859 19.000 0.017 0.000 0.822 508 A HN 0.583 nan 8.150 nan 0.000 0.443 509 S N -0.545 115.195 115.700 0.067 0.000 2.365 509 S HA -0.193 4.277 4.470 0.000 0.000 0.221 509 S C 1.966 176.603 174.600 0.063 0.000 1.037 509 S CA 2.332 60.577 58.200 0.074 0.000 1.060 509 S CB -0.778 62.495 63.200 0.122 0.000 0.974 509 S HN 0.440 nan 8.310 nan 0.000 0.427 510 V N 2.395 122.351 119.914 0.070 0.000 2.223 510 V HA -0.093 4.027 4.120 0.000 0.000 0.244 510 V C 2.910 179.026 176.094 0.038 0.000 1.045 510 V CA 1.866 64.194 62.300 0.047 0.000 1.000 510 V CB -1.740 30.107 31.823 0.041 0.000 0.635 510 V HN 0.626 nan 8.190 nan 0.000 0.445 511 A N 0.949 123.792 122.820 0.038 0.000 1.978 511 A HA -0.094 4.226 4.320 0.000 0.000 0.220 511 A C 2.371 179.971 177.584 0.026 0.000 1.170 511 A CA 2.052 54.107 52.037 0.029 0.000 0.636 511 A CB -1.361 17.656 19.000 0.028 0.000 0.810 511 A HN 0.595 nan 8.150 nan 0.000 0.448 512 G N -0.049 108.768 108.800 0.028 0.000 2.480 512 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 512 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 512 G C 1.563 176.477 174.900 0.023 0.000 1.200 512 G CA 1.067 46.181 45.100 0.024 0.000 0.782 512 G HN 0.432 nan 8.290 nan 0.000 0.554 513 L N -0.500 120.738 121.223 0.025 0.000 2.013 513 L HA -0.139 4.201 4.340 0.000 0.000 0.212 513 L C 2.977 179.860 176.870 0.021 0.000 1.073 513 L CA 1.689 56.543 54.840 0.023 0.000 0.753 513 L CB -0.298 41.775 42.059 0.025 0.000 0.890 513 L HN 0.282 nan 8.230 nan 0.000 0.432 514 M N 0.006 119.619 119.600 0.022 0.000 2.144 514 M HA -0.243 4.237 4.480 0.000 0.000 0.260 514 M C 1.985 178.296 176.300 0.018 0.000 1.067 514 M CA 1.903 57.215 55.300 0.020 0.000 1.095 514 M CB -0.181 32.431 32.600 0.021 0.000 1.365 514 M HN 0.319 nan 8.290 nan 0.000 0.406 515 I N -2.863 117.717 120.570 0.017 0.000 3.291 515 I HA -0.018 4.152 4.170 0.000 0.000 0.279 515 I C 1.512 177.638 176.117 0.015 0.000 1.294 515 I CA 1.096 62.405 61.300 0.015 0.000 1.428 515 I CB -1.027 36.981 38.000 0.014 0.000 1.070 515 I HN 0.239 nan 8.210 nan 0.000 0.478 516 T N -2.690 111.875 114.554 0.017 0.000 3.163 516 T HA 0.172 4.522 4.350 0.000 0.000 0.252 516 T C 0.701 175.414 174.700 0.021 0.000 1.056 516 T CA -0.236 61.875 62.100 0.019 0.000 0.947 516 T CB -0.810 68.069 68.868 0.019 0.000 1.016 516 T HN 0.183 nan 8.240 nan 0.000 0.554 517 T N 2.677 117.242 114.554 0.019 0.000 2.779 517 T HA 0.259 4.609 4.350 0.000 0.000 0.296 517 T C 0.790 175.504 174.700 0.023 0.000 0.938 517 T CA -0.130 61.981 62.100 0.019 0.000 1.119 517 T CB 1.338 70.213 68.868 0.013 0.000 0.891 517 T HN 0.387 nan 8.240 nan 0.000 0.526 518 E N 1.509 121.731 120.200 0.037 0.000 2.485 518 E HA 0.198 4.548 4.350 0.000 0.000 0.213 518 E C 0.056 176.708 176.600 0.085 0.000 0.923 518 E CA -0.064 56.376 56.400 0.066 0.000 1.054 518 E CB 0.513 30.264 29.700 0.085 0.000 1.077 518 E HN 0.598 nan 8.360 nan 0.000 0.509 519 C N 0.230 119.546 119.300 0.027 0.000 2.994 519 C HA 0.766 5.226 4.460 0.000 0.000 0.305 519 C C -1.546 173.377 174.990 -0.111 0.000 1.251 519 C CA -0.696 58.263 59.018 -0.100 0.000 1.478 519 C CB 0.646 28.352 27.740 -0.057 0.000 1.922 519 C HN 0.317 nan 8.230 nan 0.000 0.472 520 M N 4.370 123.867 119.600 -0.172 0.000 2.386 520 M HA 0.570 5.050 4.480 0.000 0.000 0.293 520 M C -1.315 175.027 176.300 0.069 0.000 1.120 520 M CA -0.534 54.769 55.300 0.004 0.000 0.909 520 M CB 2.244 34.911 32.600 0.112 0.000 1.661 520 M HN 0.404 nan 8.290 nan 0.000 0.452 521 V N 1.557 121.508 119.914 0.061 0.000 2.443 521 V HA 0.695 4.815 4.120 0.000 0.000 0.293 521 V C -0.410 175.668 176.094 -0.026 0.000 1.021 521 V CA -0.349 61.964 62.300 0.021 0.000 0.848 521 V CB 1.845 33.660 31.823 -0.013 0.000 0.998 521 V HN 0.954 nan 8.190 nan 0.000 0.424 522 T N 2.228 116.721 114.554 -0.102 0.000 2.812 522 T HA 0.450 4.800 4.350 0.000 0.000 0.294 522 T C -1.122 173.463 174.700 -0.192 0.000 1.159 522 T CA -0.517 61.461 62.100 -0.204 0.000 1.008 522 T CB 1.925 70.539 68.868 -0.423 0.000 1.289 522 T HN 0.591 nan 8.240 nan 0.000 0.514 523 D N 1.279 121.575 120.400 -0.173 0.000 2.368 523 D HA 0.314 4.954 4.640 0.000 0.000 0.240 523 D C 0.230 176.440 176.300 -0.150 0.000 1.169 523 D CA 0.064 53.986 54.000 -0.129 0.000 0.906 523 D CB 0.348 41.089 40.800 -0.099 0.000 1.187 523 D HN 0.380 nan 8.370 nan 0.000 0.435 524 L N 2.273 123.440 121.223 -0.093 0.000 2.439 524 L HA 0.238 4.578 4.340 0.000 0.000 0.269 524 L C -1.421 175.405 176.870 -0.074 0.000 1.179 524 L CA -1.460 53.335 54.840 -0.074 0.000 0.828 524 L CB 0.272 42.309 42.059 -0.036 0.000 1.106 524 L HN 0.341 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 63.072 63.100 -0.047 0.000 0.800 525 P CB 0.000 31.685 31.700 -0.026 0.000 0.726