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 1mnf_1_E DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 A N 0.831 123.651 122.820 -0.001 0.000 2.511 3 A HA 0.542 4.864 4.320 0.004 0.000 0.242 3 A C 0.164 177.749 177.584 0.001 0.000 1.069 3 A CA 0.301 52.341 52.037 0.005 0.000 0.763 3 A CB -0.099 18.906 19.000 0.009 0.000 1.001 3 A HN 0.591 nan 8.150 nan 0.000 0.498 4 K N 1.240 121.645 120.400 0.008 0.000 2.185 4 K HA 0.428 4.750 4.320 0.004 0.000 0.240 4 K C -1.173 175.447 176.600 0.034 0.000 0.983 4 K CA -0.693 55.598 56.287 0.005 0.000 0.873 4 K CB 1.490 33.991 32.500 0.002 0.000 1.118 4 K HN 0.720 nan 8.250 nan 0.000 0.441 5 D N 1.093 121.525 120.400 0.054 0.000 2.344 5 D HA 0.280 4.922 4.640 0.004 0.000 0.239 5 D C -1.247 175.185 176.300 0.219 0.000 1.064 5 D CA -0.596 53.492 54.000 0.146 0.000 0.829 5 D CB 1.117 42.041 40.800 0.208 0.000 1.129 5 D HN 0.051 nan 8.370 nan 0.000 0.506 6 V N 5.007 124.990 119.914 0.114 0.000 2.384 6 V HA 0.395 4.517 4.120 0.004 0.000 0.287 6 V C 0.405 176.379 176.094 -0.200 0.000 1.020 6 V CA -0.725 61.552 62.300 -0.038 0.000 0.850 6 V CB 1.427 33.187 31.823 -0.106 0.000 0.987 6 V HN 0.374 nan 8.190 nan 0.000 0.436 7 K N 3.705 123.881 120.400 -0.372 0.000 2.208 7 K HA 0.745 5.067 4.320 0.004 0.000 0.247 7 K C -1.397 174.861 176.600 -0.570 0.000 0.953 7 K CA -0.502 55.501 56.287 -0.473 0.000 0.837 7 K CB 2.281 34.297 32.500 -0.807 0.000 1.131 7 K HN 0.419 nan 8.250 nan 0.000 0.431 8 F N -0.754 119.128 119.950 -0.114 0.000 2.631 8 F HA 0.326 4.855 4.527 0.004 0.000 0.328 8 F C 1.433 177.193 175.800 -0.066 0.000 1.067 8 F CA 0.010 57.971 58.000 -0.064 0.000 0.969 8 F CB 1.125 40.100 39.000 -0.041 0.000 1.332 8 F HN 0.811 nan 8.300 nan 0.000 0.490 9 G N 1.358 110.282 108.800 0.207 0.000 2.699 9 G HA2 -0.486 3.477 3.960 0.004 0.000 0.408 9 G HA3 -0.486 3.477 3.960 0.004 0.000 0.408 9 G C 1.440 176.362 174.900 0.036 0.000 1.112 9 G CA 1.271 46.428 45.100 0.094 0.000 0.885 9 G HN 0.783 nan 8.290 nan 0.000 0.690 10 N N 0.889 119.602 118.700 0.023 0.000 2.104 10 N HA -0.143 4.599 4.740 0.004 0.000 0.190 10 N C 1.771 177.268 175.510 -0.022 0.000 1.024 10 N CA 2.186 55.237 53.050 0.001 0.000 0.853 10 N CB -0.386 38.101 38.487 -0.000 0.000 1.008 10 N HN 0.524 nan 8.380 nan 0.000 0.424 11 D N 0.774 121.154 120.400 -0.034 0.000 2.104 11 D HA -0.106 4.536 4.640 0.004 0.000 0.194 11 D C 1.882 178.099 176.300 -0.138 0.000 0.994 11 D CA 1.308 55.256 54.000 -0.086 0.000 0.830 11 D CB -0.536 40.200 40.800 -0.107 0.000 0.959 11 D HN 0.398 nan 8.370 nan 0.000 0.452 12 A N 1.145 123.880 122.820 -0.142 0.000 1.908 12 A HA -0.213 4.109 4.320 0.004 0.000 0.218 12 A C 2.210 179.757 177.584 -0.062 0.000 1.181 12 A CA 1.431 53.375 52.037 -0.155 0.000 0.627 12 A CB -0.457 18.474 19.000 -0.115 0.000 0.818 12 A HN 0.126 nan 8.150 nan 0.000 0.445 13 R N -0.462 120.020 120.500 -0.031 0.000 2.070 13 R HA -0.132 4.211 4.340 0.004 0.000 0.233 13 R C 2.258 178.553 176.300 -0.007 0.000 1.137 13 R CA 1.808 57.903 56.100 -0.008 0.000 0.945 13 R CB -0.881 29.419 30.300 -0.001 0.000 0.845 13 R HN 0.614 nan 8.270 nan 0.000 0.430 14 V N 0.053 119.956 119.914 -0.017 0.000 2.392 14 V HA -0.221 3.901 4.120 0.004 0.000 0.249 14 V C 1.983 178.076 176.094 -0.003 0.000 1.059 14 V CA 1.554 63.848 62.300 -0.011 0.000 1.051 14 V CB -0.432 31.381 31.823 -0.016 0.000 0.658 14 V HN 0.110 nan 8.190 nan 0.000 0.455 15 K N 0.147 120.541 120.400 -0.011 0.000 2.009 15 K HA -0.076 4.246 4.320 0.004 0.000 0.210 15 K C 2.281 178.911 176.600 0.050 0.000 1.049 15 K CA 2.318 58.622 56.287 0.028 0.000 0.929 15 K CB -0.632 31.891 32.500 0.039 0.000 0.714 15 K HN 0.560 nan 8.250 nan 0.000 0.440 16 M N 0.331 119.958 119.600 0.044 0.000 2.080 16 M HA -0.198 4.284 4.480 0.004 0.000 0.260 16 M C 2.310 178.627 176.300 0.028 0.000 1.068 16 M CA 1.194 56.520 55.300 0.043 0.000 1.109 16 M CB -0.470 32.152 32.600 0.037 0.000 1.342 16 M HN 0.044 nan 8.290 nan 0.000 0.405 17 L N 0.702 121.937 121.223 0.019 0.000 1.990 17 L HA -0.237 4.105 4.340 0.004 0.000 0.213 17 L C 2.455 179.334 176.870 0.015 0.000 1.072 17 L CA 1.993 56.842 54.840 0.014 0.000 0.755 17 L CB -0.547 41.518 42.059 0.009 0.000 0.889 17 L HN 0.165 nan 8.230 nan 0.000 0.432 18 R N -0.638 119.872 120.500 0.016 0.000 2.091 18 R HA -0.136 4.207 4.340 0.004 0.000 0.238 18 R C 2.226 178.537 176.300 0.018 0.000 1.136 18 R CA 1.243 57.353 56.100 0.016 0.000 0.959 18 R CB -1.076 29.235 30.300 0.019 0.000 0.856 18 R HN 0.623 nan 8.270 nan 0.000 0.437 19 G N 0.746 109.561 108.800 0.024 0.000 2.459 19 G HA2 -0.258 3.704 3.960 0.004 0.000 0.217 19 G HA3 -0.258 3.704 3.960 0.004 0.000 0.217 19 G C 1.476 176.384 174.900 0.013 0.000 1.183 19 G CA 1.118 46.230 45.100 0.021 0.000 0.776 19 G HN 0.342 nan 8.290 nan 0.000 0.552 20 V N -0.269 119.653 119.914 0.013 0.000 2.809 20 V HA -0.062 4.060 4.120 0.004 0.000 0.256 20 V C 2.142 178.240 176.094 0.007 0.000 1.080 20 V CA 2.071 64.376 62.300 0.009 0.000 1.102 20 V CB -0.494 31.336 31.823 0.011 0.000 0.705 20 V HN 0.207 nan 8.190 nan 0.000 0.475 21 N N 0.946 119.651 118.700 0.008 0.000 2.188 21 N HA -0.073 4.669 4.740 0.004 0.000 0.184 21 N C 1.819 177.332 175.510 0.003 0.000 1.018 21 N CA 1.758 54.811 53.050 0.006 0.000 0.858 21 N CB -0.350 38.141 38.487 0.006 0.000 0.989 21 N HN 0.508 nan 8.380 nan 0.000 0.426 22 V N 1.630 121.546 119.914 0.004 0.000 2.307 22 V HA -0.178 3.945 4.120 0.004 0.000 0.245 22 V C 2.378 178.471 176.094 -0.001 0.000 1.045 22 V CA 1.023 63.324 62.300 0.001 0.000 1.024 22 V CB -0.542 31.282 31.823 0.001 0.000 0.651 22 V HN 0.181 nan 8.190 nan 0.000 0.449 23 L N 1.096 122.318 121.223 -0.001 0.000 1.943 23 L HA -0.104 4.238 4.340 0.004 0.000 0.215 23 L C 2.508 179.376 176.870 -0.003 0.000 1.074 23 L CA 2.643 57.481 54.840 -0.004 0.000 0.759 23 L CB -1.265 40.792 42.059 -0.004 0.000 0.888 23 L HN 0.207 nan 8.230 nan 0.000 0.433 24 A N -0.655 122.164 122.820 -0.001 0.000 1.892 24 A HA -0.291 4.031 4.320 0.004 0.000 0.218 24 A C 2.025 179.608 177.584 -0.001 0.000 1.188 24 A CA 2.200 54.237 52.037 -0.000 0.000 0.631 24 A CB -1.215 17.786 19.000 0.003 0.000 0.822 24 A HN 0.640 nan 8.150 nan 0.000 0.447 25 D N -0.193 120.207 120.400 -0.000 0.000 2.149 25 D HA -0.074 4.568 4.640 0.004 0.000 0.198 25 D C 2.169 178.467 176.300 -0.002 0.000 0.990 25 D CA 1.562 55.562 54.000 -0.001 0.000 0.839 25 D CB -0.388 40.412 40.800 -0.001 0.000 0.948 25 D HN 0.468 nan 8.370 nan 0.000 0.460 26 A N 0.159 122.977 122.820 -0.004 0.000 1.897 26 A HA -0.072 4.250 4.320 0.004 0.000 0.215 26 A C 2.482 180.062 177.584 -0.006 0.000 1.181 26 A CA 0.923 52.957 52.037 -0.005 0.000 0.620 26 A CB -0.507 18.488 19.000 -0.007 0.000 0.821 26 A HN 0.149 nan 8.150 nan 0.000 0.443 27 V N 1.210 121.120 119.914 -0.006 0.000 2.407 27 V HA -0.208 3.914 4.120 0.004 0.000 0.245 27 V C 2.494 178.586 176.094 -0.004 0.000 1.041 27 V CA 2.105 64.401 62.300 -0.006 0.000 1.040 27 V CB -0.592 31.226 31.823 -0.008 0.000 0.671 27 V HN 0.838 nan 8.190 nan 0.000 0.455 28 K N 1.447 121.846 120.400 -0.003 0.000 2.442 28 K HA -0.110 4.212 4.320 0.004 0.000 0.198 28 K C 1.752 178.351 176.600 -0.001 0.000 1.044 28 K CA 1.700 57.987 56.287 -0.001 0.000 0.948 28 K CB -0.666 31.834 32.500 0.000 0.000 0.762 28 K HN 0.491 nan 8.250 nan 0.000 0.472 29 V N -0.157 119.756 119.914 -0.002 0.000 2.913 29 V HA -0.159 3.963 4.120 0.004 0.000 0.260 29 V C 2.226 178.319 176.094 -0.001 0.000 1.098 29 V CA 1.783 64.082 62.300 -0.001 0.000 1.121 29 V CB -1.103 30.719 31.823 -0.002 0.000 0.714 29 V HN 0.566 nan 8.190 nan 0.000 0.487 30 T N -2.442 112.111 114.554 -0.002 0.000 3.057 30 T HA 0.215 4.567 4.350 0.004 0.000 0.254 30 T C 0.655 175.354 174.700 -0.002 0.000 1.094 30 T CA -0.092 62.007 62.100 -0.003 0.000 1.088 30 T CB -0.273 68.593 68.868 -0.005 0.000 0.934 30 T HN 0.342 nan 8.240 nan 0.000 0.497 31 L N 2.723 123.945 121.223 -0.001 0.000 2.525 31 L HA 0.471 4.813 4.340 0.004 0.000 0.278 31 L C 0.946 177.818 176.870 0.002 0.000 1.218 31 L CA 1.747 56.587 54.840 0.001 0.000 0.878 31 L CB -0.651 41.410 42.059 0.002 0.000 1.127 31 L HN 0.764 nan 8.230 nan 0.000 0.492 32 G N 4.253 113.054 108.800 0.001 0.000 2.746 32 G HA2 -0.145 3.818 3.960 0.004 0.000 0.685 32 G HA3 -0.145 3.818 3.960 0.004 0.000 0.685 32 G C -1.915 172.983 174.900 -0.004 0.000 1.350 32 G CA -0.302 44.799 45.100 0.001 0.000 0.837 32 G HN 0.610 nan 8.290 nan 0.000 0.564 33 P HA 0.021 nan 4.420 nan 0.000 0.226 33 P C 0.829 178.122 177.300 -0.012 0.000 1.153 33 P CA 1.078 64.167 63.100 -0.017 0.000 0.777 33 P CB 0.167 31.847 31.700 -0.032 0.000 0.794 34 K N 0.247 120.645 120.400 -0.004 0.000 2.498 34 K HA 0.253 4.575 4.320 0.004 0.000 0.207 34 K C 1.080 177.681 176.600 0.001 0.000 1.033 34 K CA -0.236 56.051 56.287 -0.000 0.000 1.138 34 K CB 0.247 32.751 32.500 0.007 0.000 0.860 34 K HN 0.048 nan 8.250 nan 0.000 0.490 35 G N 1.752 110.552 108.800 -0.000 0.000 2.474 35 G HA2 -0.002 3.960 3.960 0.004 0.000 0.233 35 G HA3 -0.002 3.960 3.960 0.004 0.000 0.233 35 G C 0.150 175.049 174.900 -0.001 0.000 1.278 35 G CA -0.284 44.816 45.100 -0.000 0.000 0.861 35 G HN 0.075 nan 8.290 nan 0.000 0.567 36 R N 0.913 121.413 120.500 -0.001 0.000 2.549 36 R HA 0.218 4.560 4.340 0.004 0.000 0.267 36 R C 0.087 176.385 176.300 -0.003 0.000 1.045 36 R CA -0.767 55.332 56.100 -0.001 0.000 1.115 36 R CB 0.485 30.784 30.300 -0.001 0.000 1.121 36 R HN 0.651 nan 8.270 nan 0.000 0.543 37 N N -0.824 117.874 118.700 -0.003 0.000 2.524 37 N HA 0.291 5.033 4.740 0.004 0.000 0.283 37 N C -0.921 174.586 175.510 -0.004 0.000 1.142 37 N CA -0.374 52.674 53.050 -0.004 0.000 0.984 37 N CB 1.277 39.762 38.487 -0.003 0.000 1.155 37 N HN 0.079 nan 8.380 nan 0.000 0.467 38 V N 2.070 121.981 119.914 -0.005 0.000 2.540 38 V HA 0.333 4.455 4.120 0.004 0.000 0.302 38 V C -0.475 175.615 176.094 -0.007 0.000 1.035 38 V CA -0.767 61.529 62.300 -0.007 0.000 0.873 38 V CB 1.878 33.696 31.823 -0.008 0.000 0.992 38 V HN 0.325 nan 8.190 nan 0.000 0.428 39 V N 6.522 126.431 119.914 -0.008 0.000 2.350 39 V HA 0.446 4.568 4.120 0.004 0.000 0.276 39 V C -0.160 175.927 176.094 -0.012 0.000 1.028 39 V CA -0.404 61.891 62.300 -0.009 0.000 0.860 39 V CB 1.233 33.051 31.823 -0.008 0.000 0.990 39 V HN 0.592 nan 8.190 nan 0.000 0.453 40 L N 3.868 125.084 121.223 -0.012 0.000 2.287 40 L HA 0.517 4.859 4.340 0.004 0.000 0.287 40 L C 0.027 176.886 176.870 -0.019 0.000 1.022 40 L CA -0.517 54.313 54.840 -0.016 0.000 0.814 40 L CB 1.597 43.647 42.059 -0.015 0.000 1.217 40 L HN 0.535 nan 8.230 nan 0.000 0.420 41 D N 3.116 123.501 120.400 -0.026 0.000 2.357 41 D HA 0.270 4.912 4.640 0.004 0.000 0.242 41 D C -0.533 175.742 176.300 -0.041 0.000 1.153 41 D CA 0.208 54.188 54.000 -0.034 0.000 0.918 41 D CB 0.956 41.731 40.800 -0.042 0.000 1.181 41 D HN 0.336 nan 8.370 nan 0.000 0.435 42 K N -0.099 120.271 120.400 -0.050 0.000 2.435 42 K HA 0.234 4.556 4.320 0.004 0.000 0.251 42 K C 0.970 177.494 176.600 -0.126 0.000 0.954 42 K CA -0.584 55.669 56.287 -0.057 0.000 0.820 42 K CB 1.815 34.305 32.500 -0.017 0.000 1.292 42 K HN 0.420 nan 8.250 nan 0.000 0.436 43 S N 0.920 116.508 115.700 -0.187 0.000 2.382 43 S HA -0.043 4.429 4.470 0.004 0.000 0.228 43 S C 0.347 174.498 174.600 -0.748 0.000 1.027 43 S CA 0.859 58.780 58.200 -0.465 0.000 0.991 43 S CB -0.214 62.703 63.200 -0.472 0.000 0.823 43 S HN 0.405 nan 8.310 nan 0.000 0.469 44 F N 1.184 121.132 119.950 -0.004 0.000 2.562 44 F HA 0.697 5.226 4.527 0.003 0.000 0.319 44 F C 0.788 176.586 175.800 -0.003 0.000 1.154 44 F CA -0.011 57.987 58.000 -0.003 0.000 0.931 44 F CB 1.768 40.766 39.000 -0.003 0.000 1.198 44 F HN 0.466 nan 8.300 nan 0.000 0.444 45 G N 1.341 110.243 108.800 0.168 0.000 2.297 45 G HA2 0.439 4.402 3.960 0.004 0.000 0.209 45 G HA3 0.439 4.402 3.960 0.004 0.000 0.209 45 G C -1.655 173.275 174.900 0.050 0.000 1.267 45 G CA -0.406 44.752 45.100 0.096 0.000 1.127 45 G HN 1.049 nan 8.290 nan 0.000 0.498 46 A N 0.646 123.487 122.820 0.034 0.000 2.312 46 A HA 0.882 5.204 4.320 0.004 0.000 0.326 46 A C -1.902 175.688 177.584 0.010 0.000 1.172 46 A CA -0.895 51.153 52.037 0.019 0.000 0.821 46 A CB 0.447 19.457 19.000 0.016 0.000 1.166 46 A HN 0.639 nan 8.150 nan 0.000 0.493 47 P HA 0.162 nan 4.420 nan 0.000 0.269 47 P C -0.211 177.088 177.300 -0.001 0.000 1.211 47 P CA 0.275 63.373 63.100 -0.005 0.000 0.781 47 P CB 0.330 32.026 31.700 -0.008 0.000 0.877 48 T N 2.177 116.729 114.554 -0.004 0.000 2.799 48 T HA 0.468 4.820 4.350 0.004 0.000 0.286 48 T C 0.253 174.951 174.700 -0.004 0.000 0.973 48 T CA -0.213 61.885 62.100 -0.002 0.000 1.035 48 T CB 0.011 68.877 68.868 -0.004 0.000 0.932 48 T HN 0.176 nan 8.240 nan 0.000 0.469 49 I N 3.136 123.704 120.570 -0.003 0.000 2.328 49 I HA 0.414 4.587 4.170 0.004 0.000 0.287 49 I C 0.446 176.561 176.117 -0.003 0.000 1.012 49 I CA -0.371 60.928 61.300 -0.003 0.000 1.195 49 I CB 1.457 39.456 38.000 -0.002 0.000 1.350 49 I HN 0.509 nan 8.210 nan 0.000 0.464 50 T N 4.612 119.163 114.554 -0.004 0.000 2.896 50 T HA 0.417 4.769 4.350 0.004 0.000 0.297 50 T C 0.010 174.707 174.700 -0.005 0.000 1.108 50 T CA -0.588 61.509 62.100 -0.005 0.000 1.004 50 T CB 1.714 70.579 68.868 -0.006 0.000 1.159 50 T HN 0.614 nan 8.240 nan 0.000 0.499 51 K N 1.547 121.944 120.400 -0.005 0.000 2.478 51 K HA 0.194 4.516 4.320 0.004 0.000 0.205 51 K C -0.705 175.892 176.600 -0.006 0.000 1.033 51 K CA -0.243 56.041 56.287 -0.005 0.000 1.091 51 K CB 0.492 32.989 32.500 -0.004 0.000 0.844 51 K HN 0.441 nan 8.250 nan 0.000 0.507 52 D N 0.347 120.743 120.400 -0.007 0.000 2.441 52 D HA 0.109 4.751 4.640 0.004 0.000 0.221 52 D C 1.272 177.566 176.300 -0.011 0.000 1.156 52 D CA -0.176 53.819 54.000 -0.008 0.000 0.896 52 D CB 0.991 41.786 40.800 -0.008 0.000 1.028 52 D HN 0.224 nan 8.370 nan 0.000 0.509 53 G N 2.339 111.133 108.800 -0.011 0.000 2.545 53 G HA2 -0.287 3.675 3.960 0.004 0.000 0.222 53 G HA3 -0.287 3.675 3.960 0.004 0.000 0.222 53 G C 1.528 176.418 174.900 -0.016 0.000 1.126 53 G CA 0.942 46.034 45.100 -0.012 0.000 0.754 53 G HN 0.482 nan 8.290 nan 0.000 0.583 54 V N 0.769 120.671 119.914 -0.019 0.000 2.343 54 V HA -0.179 3.944 4.120 0.004 0.000 0.247 54 V C 3.091 179.172 176.094 -0.023 0.000 1.051 54 V CA 2.210 64.495 62.300 -0.025 0.000 1.036 54 V CB -0.506 31.299 31.823 -0.030 0.000 0.654 54 V HN 0.390 nan 8.190 nan 0.000 0.451 55 S N -0.072 115.617 115.700 -0.018 0.000 2.370 55 S HA -0.175 4.297 4.470 0.004 0.000 0.226 55 S C 2.019 176.609 174.600 -0.017 0.000 1.033 55 S CA 1.581 59.771 58.200 -0.017 0.000 1.011 55 S CB -0.247 62.946 63.200 -0.013 0.000 0.852 55 S HN 0.397 nan 8.310 nan 0.000 0.457 56 V N 2.133 122.037 119.914 -0.016 0.000 2.295 56 V HA -0.214 3.908 4.120 0.004 0.000 0.246 56 V C 2.687 178.770 176.094 -0.018 0.000 1.049 56 V CA 1.689 63.979 62.300 -0.015 0.000 1.024 56 V CB -1.348 30.468 31.823 -0.013 0.000 0.648 56 V HN 0.541 nan 8.190 nan 0.000 0.447 57 A N -0.117 122.692 122.820 -0.019 0.000 1.917 57 A HA -0.317 4.006 4.320 0.004 0.000 0.219 57 A C 2.426 179.996 177.584 -0.024 0.000 1.182 57 A CA 2.328 54.353 52.037 -0.021 0.000 0.633 57 A CB -0.679 18.306 19.000 -0.025 0.000 0.819 57 A HN 0.466 nan 8.150 nan 0.000 0.448 58 R N -0.654 119.830 120.500 -0.025 0.000 2.127 58 R HA -0.143 4.200 4.340 0.004 0.000 0.238 58 R C 1.387 177.671 176.300 -0.026 0.000 1.134 58 R CA 1.531 57.615 56.100 -0.027 0.000 0.975 58 R CB -0.112 30.172 30.300 -0.027 0.000 0.865 58 R HN 0.475 nan 8.270 nan 0.000 0.447 59 E N 0.175 120.361 120.200 -0.024 0.000 2.435 59 E HA -0.009 4.343 4.350 0.004 0.000 0.195 59 E C 0.232 176.818 176.600 -0.023 0.000 1.029 59 E CA 0.200 56.586 56.400 -0.024 0.000 0.865 59 E CB 0.196 29.883 29.700 -0.022 0.000 0.833 59 E HN 0.230 nan 8.360 nan 0.000 0.510 60 I N 2.004 122.561 120.570 -0.022 0.000 2.436 60 I HA 0.134 4.307 4.170 0.004 0.000 0.289 60 I C 0.339 176.443 176.117 -0.021 0.000 1.083 60 I CA 0.217 61.505 61.300 -0.020 0.000 1.372 60 I CB 0.098 38.088 38.000 -0.016 0.000 1.408 60 I HN -0.072 nan 8.210 nan 0.000 0.516 61 E N 7.070 127.257 120.200 -0.021 0.000 2.287 61 E HA 0.452 4.804 4.350 0.004 0.000 0.274 61 E C -1.588 175.000 176.600 -0.021 0.000 0.896 61 E CA -0.573 55.813 56.400 -0.024 0.000 0.788 61 E CB 1.935 31.618 29.700 -0.027 0.000 1.244 61 E HN 0.443 nan 8.360 nan 0.000 0.408 62 L N 3.413 124.624 121.223 -0.019 0.000 2.360 62 L HA 0.348 4.690 4.340 0.004 0.000 0.271 62 L C 1.573 178.431 176.870 -0.019 0.000 1.057 62 L CA -0.333 54.498 54.840 -0.014 0.000 0.803 62 L CB 1.391 43.447 42.059 -0.005 0.000 1.207 62 L HN 0.751 nan 8.230 nan 0.000 0.445 63 E N 0.983 121.175 120.200 -0.013 0.000 2.047 63 E HA -0.186 4.166 4.350 0.004 0.000 0.191 63 E C 0.562 177.153 176.600 -0.015 0.000 0.987 63 E CA 0.662 57.053 56.400 -0.015 0.000 0.799 63 E CB 0.235 29.930 29.700 -0.008 0.000 0.752 63 E HN 0.652 nan 8.360 nan 0.000 0.449 64 D N 0.688 121.090 120.400 0.003 0.000 2.382 64 D HA -0.060 4.582 4.640 0.004 0.000 0.259 64 D C 0.633 176.924 176.300 -0.015 0.000 1.224 64 D CA 0.067 54.080 54.000 0.022 0.000 0.894 64 D CB 0.873 41.712 40.800 0.066 0.000 1.127 64 D HN 0.086 nan 8.370 nan 0.000 0.487 65 K N 3.495 123.837 120.400 -0.096 0.000 2.113 65 K HA -0.191 4.131 4.320 0.004 0.000 0.208 65 K C 1.874 178.310 176.600 -0.273 0.000 1.047 65 K CA 1.251 57.398 56.287 -0.233 0.000 0.928 65 K CB -0.284 31.987 32.500 -0.383 0.000 0.716 65 K HN 0.486 nan 8.250 nan 0.000 0.446 66 F N 1.678 121.613 119.950 -0.025 0.000 2.163 66 F HA -0.061 4.468 4.527 0.003 0.000 0.297 66 F C 2.419 178.206 175.800 -0.022 0.000 1.094 66 F CA 1.042 59.025 58.000 -0.028 0.000 1.290 66 F CB -0.434 38.547 39.000 -0.031 0.000 1.017 66 F HN 0.092 nan 8.300 nan 0.000 0.483 67 E N -0.083 120.211 120.200 0.156 0.000 2.110 67 E HA -0.241 4.111 4.350 0.004 0.000 0.193 67 E C 1.804 178.426 176.600 0.037 0.000 0.988 67 E CA 1.223 57.672 56.400 0.083 0.000 0.804 67 E CB -0.315 29.423 29.700 0.062 0.000 0.745 67 E HN 0.310 nan 8.360 nan 0.000 0.458 68 N N 0.608 119.313 118.700 0.008 0.000 2.142 68 N HA -0.129 4.613 4.740 0.004 0.000 0.186 68 N C 1.735 177.234 175.510 -0.018 0.000 1.023 68 N CA 1.155 54.195 53.050 -0.017 0.000 0.852 68 N CB 0.020 38.481 38.487 -0.043 0.000 0.998 68 N HN 0.048 nan 8.380 nan 0.000 0.424 69 M N -0.640 118.946 119.600 -0.023 0.000 2.149 69 M HA -0.051 4.431 4.480 0.004 0.000 0.261 69 M C 2.116 178.421 176.300 0.008 0.000 1.064 69 M CA 1.689 56.980 55.300 -0.016 0.000 1.102 69 M CB -0.527 32.063 32.600 -0.016 0.000 1.369 69 M HN 0.315 nan 8.290 nan 0.000 0.408 70 G N -0.180 108.637 108.800 0.027 0.000 2.446 70 G HA2 -0.178 3.784 3.960 0.004 0.000 0.217 70 G HA3 -0.178 3.784 3.960 0.004 0.000 0.217 70 G C 1.613 176.520 174.900 0.013 0.000 1.168 70 G CA 1.033 46.149 45.100 0.026 0.000 0.771 70 G HN 0.548 nan 8.290 nan 0.000 0.551 71 A N 0.035 122.859 122.820 0.007 0.000 1.877 71 A HA -0.073 4.249 4.320 0.004 0.000 0.216 71 A C 2.407 179.987 177.584 -0.008 0.000 1.186 71 A CA 2.023 54.059 52.037 -0.001 0.000 0.620 71 A CB -0.422 18.575 19.000 -0.004 0.000 0.822 71 A HN 0.303 nan 8.150 nan 0.000 0.443 72 Q N -0.502 119.291 119.800 -0.012 0.000 2.181 72 Q HA -0.144 4.198 4.340 0.004 0.000 0.205 72 Q C 2.105 178.096 176.000 -0.014 0.000 0.980 72 Q CA 1.587 57.379 55.803 -0.018 0.000 0.862 72 Q CB -0.583 28.141 28.738 -0.023 0.000 0.905 72 Q HN 0.794 nan 8.270 nan 0.000 0.429 73 M N -0.332 119.265 119.600 -0.006 0.000 2.077 73 M HA -0.125 4.358 4.480 0.004 0.000 0.261 73 M C 2.306 178.606 176.300 0.001 0.000 1.070 73 M CA 1.508 56.808 55.300 -0.000 0.000 1.125 73 M CB -0.507 32.099 32.600 0.009 0.000 1.339 73 M HN 0.174 nan 8.290 nan 0.000 0.409 74 V N -0.228 119.688 119.914 0.003 0.000 2.548 74 V HA -0.206 3.916 4.120 0.004 0.000 0.249 74 V C 2.106 178.193 176.094 -0.011 0.000 1.055 74 V CA 1.889 64.192 62.300 0.005 0.000 1.065 74 V CB -0.656 31.173 31.823 0.010 0.000 0.681 74 V HN 0.467 nan 8.190 nan 0.000 0.462 75 K N -0.549 119.841 120.400 -0.016 0.000 2.103 75 K HA -0.226 4.097 4.320 0.004 0.000 0.207 75 K C 2.328 178.902 176.600 -0.043 0.000 1.048 75 K CA 1.978 58.249 56.287 -0.027 0.000 0.930 75 K CB -0.154 32.331 32.500 -0.025 0.000 0.716 75 K HN 0.559 nan 8.250 nan 0.000 0.444 76 E N 0.125 120.301 120.200 -0.039 0.000 2.028 76 E HA -0.140 4.212 4.350 0.004 0.000 0.191 76 E C 2.062 178.611 176.600 -0.085 0.000 0.988 76 E CA 1.574 57.943 56.400 -0.053 0.000 0.799 76 E CB -0.115 29.564 29.700 -0.034 0.000 0.755 76 E HN 0.319 nan 8.360 nan 0.000 0.447 77 V N -0.967 118.910 119.914 -0.061 0.000 2.667 77 V HA 0.029 4.151 4.120 0.004 0.000 0.252 77 V C 2.252 178.234 176.094 -0.188 0.000 1.065 77 V CA 1.589 63.833 62.300 -0.094 0.000 1.083 77 V CB -0.622 31.237 31.823 0.059 0.000 0.692 77 V HN 0.160 nan 8.190 nan 0.000 0.468 78 A N 1.826 124.587 122.820 -0.098 0.000 1.902 78 A HA -0.165 4.157 4.320 0.004 0.000 0.217 78 A C 2.628 180.114 177.584 -0.163 0.000 1.181 78 A CA 2.512 54.494 52.037 -0.092 0.000 0.623 78 A CB -1.102 17.872 19.000 -0.042 0.000 0.818 78 A HN 0.995 nan 8.150 nan 0.000 0.443 79 S N -0.067 115.538 115.700 -0.157 0.000 2.419 79 S HA -0.172 4.301 4.470 0.004 0.000 0.233 79 S C 1.772 176.224 174.600 -0.247 0.000 1.016 79 S CA 1.456 59.561 58.200 -0.159 0.000 0.974 79 S CB -0.415 62.716 63.200 -0.116 0.000 0.786 79 S HN 0.596 nan 8.310 nan 0.000 0.492 80 K N 1.344 121.503 120.400 -0.401 0.000 2.152 80 K HA 0.012 4.335 4.320 0.004 0.000 0.206 80 K C 2.484 178.693 176.600 -0.651 0.000 1.048 80 K CA 1.136 57.064 56.287 -0.599 0.000 0.933 80 K CB -0.535 31.371 32.500 -0.989 0.000 0.721 80 K HN 0.547 nan 8.250 nan 0.000 0.447 81 A N 1.821 124.285 122.820 -0.593 0.000 1.858 81 A HA -0.226 4.096 4.320 0.004 0.000 0.216 81 A C 1.916 179.441 177.584 -0.099 0.000 1.190 81 A CA 1.899 53.821 52.037 -0.192 0.000 0.617 81 A CB -0.754 18.232 19.000 -0.025 0.000 0.827 81 A HN 0.271 nan 8.150 nan 0.000 0.443 82 N N 0.115 118.744 118.700 -0.119 0.000 2.137 82 N HA -0.156 4.586 4.740 0.004 0.000 0.190 82 N C 1.146 176.586 175.510 -0.118 0.000 1.017 82 N CA 1.684 54.673 53.050 -0.101 0.000 0.859 82 N CB -0.195 38.231 38.487 -0.102 0.000 1.002 82 N HN 0.450 nan 8.380 nan 0.000 0.428 83 D N -0.462 119.860 120.400 -0.130 0.000 2.117 83 D HA -0.053 4.589 4.640 0.004 0.000 0.198 83 D C 1.730 177.989 176.300 -0.069 0.000 0.982 83 D CA 1.148 55.081 54.000 -0.112 0.000 0.828 83 D CB -0.406 40.326 40.800 -0.114 0.000 0.967 83 D HN 0.349 nan 8.370 nan 0.000 0.464 84 A N 0.276 123.075 122.820 -0.034 0.000 1.968 84 A HA 0.218 4.541 4.320 0.004 0.000 0.217 84 A C 1.926 179.528 177.584 0.030 0.000 1.169 84 A CA 1.747 53.805 52.037 0.036 0.000 0.638 84 A CB 0.028 19.114 19.000 0.142 0.000 0.812 84 A HN 0.222 nan 8.150 nan 0.000 0.446 85 A N -2.806 120.020 122.820 0.011 0.000 2.628 85 A HA 0.479 4.801 4.320 0.004 0.000 0.267 85 A C 1.479 179.053 177.584 -0.017 0.000 1.159 85 A CA 0.928 52.974 52.037 0.015 0.000 0.972 85 A CB -0.394 18.627 19.000 0.035 0.000 1.211 85 A HN 1.825 nan 8.150 nan 0.000 0.576 86 G N -0.474 108.275 108.800 -0.085 0.000 2.155 86 G HA2 -0.189 3.774 3.960 0.004 0.000 0.257 86 G HA3 -0.189 3.774 3.960 0.004 0.000 0.257 86 G C -0.139 174.708 174.900 -0.089 0.000 0.983 86 G CA 0.797 45.797 45.100 -0.165 0.000 0.676 86 G HN 0.918 nan 8.290 nan 0.000 0.528 87 D N -3.170 117.200 120.400 -0.050 0.000 2.755 87 D HA 0.562 5.204 4.640 0.004 0.000 0.277 87 D C 0.832 177.124 176.300 -0.013 0.000 1.261 87 D CA 1.393 55.377 54.000 -0.027 0.000 0.759 87 D CB 0.330 41.126 40.800 -0.007 0.000 1.279 87 D HN 1.358 nan 8.370 nan 0.000 0.420 88 G N -0.183 108.612 108.800 -0.007 0.000 2.184 88 G HA2 -0.285 3.677 3.960 0.004 0.000 0.206 88 G HA3 -0.285 3.677 3.960 0.004 0.000 0.206 88 G C 1.052 175.952 174.900 -0.000 0.000 0.995 88 G CA 1.403 46.507 45.100 0.006 0.000 0.651 88 G HN 0.966 nan 8.290 nan 0.000 0.511 89 T N -1.577 112.965 114.554 -0.022 0.000 2.674 89 T HA -0.119 4.233 4.350 0.004 0.000 0.265 89 T C 2.217 176.909 174.700 -0.014 0.000 1.039 89 T CA 2.636 64.719 62.100 -0.030 0.000 1.150 89 T CB -0.886 67.954 68.868 -0.047 0.000 0.864 89 T HN 0.304 nan 8.240 nan 0.000 0.427 90 T N 1.890 116.437 114.554 -0.012 0.000 2.684 90 T HA -0.126 4.226 4.350 0.004 0.000 0.267 90 T C 2.274 176.975 174.700 0.002 0.000 1.036 90 T CA 1.971 64.067 62.100 -0.006 0.000 1.148 90 T CB -1.092 67.772 68.868 -0.006 0.000 0.863 90 T HN 0.526 nan 8.240 nan 0.000 0.436 91 T N 1.985 116.543 114.554 0.006 0.000 2.684 91 T HA -0.107 4.246 4.350 0.004 0.000 0.267 91 T C 2.366 177.077 174.700 0.019 0.000 1.036 91 T CA 1.335 63.443 62.100 0.013 0.000 1.148 91 T CB -0.652 68.226 68.868 0.017 0.000 0.863 91 T HN 0.449 nan 8.240 nan 0.000 0.436 92 A N 1.127 123.962 122.820 0.025 0.000 1.908 92 A HA -0.167 4.156 4.320 0.004 0.000 0.218 92 A C 2.561 180.162 177.584 0.028 0.000 1.181 92 A CA 2.274 54.335 52.037 0.040 0.000 0.627 92 A CB -1.292 17.738 19.000 0.050 0.000 0.818 92 A HN 0.497 nan 8.150 nan 0.000 0.445 93 T N -0.321 114.241 114.554 0.014 0.000 2.708 93 T HA -0.139 4.213 4.350 0.004 0.000 0.266 93 T C 2.021 176.727 174.700 0.010 0.000 1.037 93 T CA 2.052 64.157 62.100 0.009 0.000 1.146 93 T CB -0.742 68.125 68.868 -0.001 0.000 0.865 93 T HN 0.706 nan 8.240 nan 0.000 0.435 94 V N 0.512 120.432 119.914 0.009 0.000 2.515 94 V HA 0.002 4.124 4.120 0.004 0.000 0.250 94 V C 2.206 178.307 176.094 0.012 0.000 1.058 94 V CA 1.350 63.655 62.300 0.009 0.000 1.064 94 V CB -1.001 30.826 31.823 0.007 0.000 0.675 94 V HN 0.457 nan 8.190 nan 0.000 0.461 95 L N 0.554 121.786 121.223 0.016 0.000 2.046 95 L HA -0.040 4.302 4.340 0.004 0.000 0.208 95 L C 3.052 179.933 176.870 0.019 0.000 1.077 95 L CA 1.690 56.541 54.840 0.018 0.000 0.747 95 L CB -0.871 41.203 42.059 0.024 0.000 0.896 95 L HN 0.466 nan 8.230 nan 0.000 0.432 96 A N -0.501 122.332 122.820 0.022 0.000 1.902 96 A HA -0.281 4.041 4.320 0.004 0.000 0.217 96 A C 2.252 179.846 177.584 0.016 0.000 1.181 96 A CA 1.792 53.843 52.037 0.022 0.000 0.623 96 A CB -0.567 18.448 19.000 0.026 0.000 0.818 96 A HN 0.502 nan 8.150 nan 0.000 0.443 97 Q N -0.424 119.384 119.800 0.013 0.000 2.084 97 Q HA -0.138 4.204 4.340 0.004 0.000 0.202 97 Q C 2.151 178.157 176.000 0.010 0.000 0.978 97 Q CA 1.700 57.509 55.803 0.010 0.000 0.844 97 Q CB -0.359 28.384 28.738 0.008 0.000 0.898 97 Q HN 0.588 nan 8.270 nan 0.000 0.426 98 A N 0.963 123.789 122.820 0.010 0.000 1.858 98 A HA -0.164 4.158 4.320 0.004 0.000 0.216 98 A C 2.017 179.606 177.584 0.009 0.000 1.190 98 A CA 1.500 53.542 52.037 0.008 0.000 0.617 98 A CB -0.718 18.287 19.000 0.008 0.000 0.827 98 A HN 0.491 nan 8.150 nan 0.000 0.443 99 I N -0.319 120.257 120.570 0.011 0.000 2.179 99 I HA -0.256 3.916 4.170 0.004 0.000 0.242 99 I C 2.349 178.473 176.117 0.010 0.000 1.088 99 I CA 1.379 62.686 61.300 0.011 0.000 1.357 99 I CB -0.440 37.567 38.000 0.013 0.000 1.051 99 I HN 0.296 nan 8.210 nan 0.000 0.409 100 I N 0.416 120.993 120.570 0.012 0.000 2.226 100 I HA -0.274 3.898 4.170 0.004 0.000 0.245 100 I C 2.622 178.745 176.117 0.009 0.000 1.100 100 I CA 1.565 62.872 61.300 0.012 0.000 1.374 100 I CB -0.632 37.376 38.000 0.013 0.000 1.057 100 I HN 0.255 nan 8.210 nan 0.000 0.413 101 T N 0.285 114.844 114.554 0.008 0.000 2.652 101 T HA -0.173 4.179 4.350 0.004 0.000 0.267 101 T C 1.844 176.548 174.700 0.006 0.000 1.039 101 T CA 1.381 63.485 62.100 0.007 0.000 1.153 101 T CB -0.159 68.713 68.868 0.006 0.000 0.863 101 T HN 0.283 nan 8.240 nan 0.000 0.428 102 E N 0.553 120.757 120.200 0.006 0.000 2.072 102 E HA 0.002 4.354 4.350 0.004 0.000 0.190 102 E C 2.562 179.165 176.600 0.005 0.000 0.982 102 E CA 1.006 57.409 56.400 0.005 0.000 0.803 102 E CB -0.890 28.813 29.700 0.005 0.000 0.755 102 E HN 0.555 nan 8.360 nan 0.000 0.453 103 G N 1.467 110.271 108.800 0.007 0.000 2.440 103 G HA2 -0.234 3.729 3.960 0.004 0.000 0.218 103 G HA3 -0.234 3.729 3.960 0.004 0.000 0.218 103 G C 1.728 176.632 174.900 0.007 0.000 1.154 103 G CA 0.592 45.697 45.100 0.007 0.000 0.767 103 G HN 0.185 nan 8.290 nan 0.000 0.552 104 L N -0.295 120.932 121.223 0.007 0.000 2.141 104 L HA -0.017 4.325 4.340 0.004 0.000 0.209 104 L C 2.955 179.827 176.870 0.005 0.000 1.094 104 L CA 1.003 55.847 54.840 0.007 0.000 0.763 104 L CB -0.284 41.779 42.059 0.007 0.000 0.908 104 L HN 0.198 nan 8.230 nan 0.000 0.437 105 K N 0.161 120.563 120.400 0.004 0.000 2.026 105 K HA -0.161 4.161 4.320 0.004 0.000 0.208 105 K C 2.259 178.860 176.600 0.003 0.000 1.048 105 K CA 1.424 57.713 56.287 0.003 0.000 0.929 105 K CB -0.240 32.261 32.500 0.003 0.000 0.713 105 K HN 0.265 nan 8.250 nan 0.000 0.439 106 A N 0.960 123.782 122.820 0.003 0.000 1.908 106 A HA -0.153 4.169 4.320 0.004 0.000 0.218 106 A C 2.334 179.921 177.584 0.004 0.000 1.181 106 A CA 1.626 53.665 52.037 0.003 0.000 0.627 106 A CB -0.713 18.290 19.000 0.004 0.000 0.818 106 A HN 0.097 nan 8.150 nan 0.000 0.445 107 V N -0.269 119.648 119.914 0.005 0.000 2.295 107 V HA -0.243 3.879 4.120 0.004 0.000 0.246 107 V C 3.028 179.124 176.094 0.004 0.000 1.049 107 V CA 1.958 64.262 62.300 0.005 0.000 1.024 107 V CB -1.233 30.595 31.823 0.007 0.000 0.648 107 V HN 0.616 nan 8.190 nan 0.000 0.447 108 A N -0.114 122.708 122.820 0.003 0.000 2.019 108 A HA -0.004 4.318 4.320 0.004 0.000 0.219 108 A C 2.219 179.804 177.584 0.001 0.000 1.164 108 A CA 1.645 53.684 52.037 0.002 0.000 0.644 108 A CB -0.550 18.451 19.000 0.001 0.000 0.805 108 A HN 0.593 nan 8.150 nan 0.000 0.449 109 A N -1.789 121.031 122.820 0.001 0.000 2.235 109 A HA 0.401 4.723 4.320 0.004 0.000 0.208 109 A C 1.730 179.315 177.584 0.000 0.000 1.172 109 A CA 1.218 53.255 52.037 0.000 0.000 0.786 109 A CB -0.853 18.147 19.000 0.001 0.000 0.804 109 A HN 1.835 nan 8.150 nan 0.000 0.479 110 G N -1.838 106.962 108.800 0.001 0.000 2.144 110 G HA2 -0.219 3.743 3.960 0.004 0.000 0.218 110 G HA3 -0.219 3.743 3.960 0.004 0.000 0.218 110 G C 0.152 175.053 174.900 0.001 0.000 0.988 110 G CA 0.215 45.316 45.100 0.000 0.000 0.659 110 G HN 0.373 nan 8.290 nan 0.000 0.522 111 M N 0.495 120.097 119.600 0.002 0.000 2.255 111 M HA 0.250 4.732 4.480 0.004 0.000 0.336 111 M C 0.711 177.013 176.300 0.004 0.000 1.135 111 M CA -0.580 54.722 55.300 0.002 0.000 1.145 111 M CB 0.426 33.028 32.600 0.003 0.000 1.473 111 M HN 0.125 nan 8.290 nan 0.000 0.462 112 N N 2.553 121.255 118.700 0.003 0.000 2.438 112 N HA 0.076 4.818 4.740 0.004 0.000 0.267 112 N C -2.070 173.443 175.510 0.006 0.000 1.222 112 N CA -1.223 51.829 53.050 0.004 0.000 0.930 112 N CB 1.000 39.490 38.487 0.004 0.000 1.083 112 N HN 0.288 nan 8.380 nan 0.000 0.476 113 P HA -0.152 nan 4.420 nan 0.000 0.215 113 P C 1.677 178.982 177.300 0.008 0.000 1.157 113 P CA 1.446 64.551 63.100 0.009 0.000 0.874 113 P CB 0.207 31.914 31.700 0.013 0.000 0.790 114 M N -0.782 118.823 119.600 0.008 0.000 2.117 114 M HA -0.145 4.337 4.480 0.004 0.000 0.262 114 M C 1.589 177.892 176.300 0.005 0.000 1.065 114 M CA 1.707 57.011 55.300 0.007 0.000 1.114 114 M CB -1.857 30.747 32.600 0.007 0.000 1.361 114 M HN -0.005 nan 8.290 nan 0.000 0.408 115 D N 0.459 120.861 120.400 0.004 0.000 2.144 115 D HA -0.050 4.592 4.640 0.004 0.000 0.200 115 D C 2.341 178.643 176.300 0.003 0.000 0.978 115 D CA 0.915 54.917 54.000 0.003 0.000 0.833 115 D CB -0.110 40.692 40.800 0.003 0.000 0.961 115 D HN 0.332 nan 8.370 nan 0.000 0.470 116 L N 0.747 121.972 121.223 0.004 0.000 2.042 116 L HA -0.193 4.149 4.340 0.004 0.000 0.210 116 L C 2.544 179.417 176.870 0.004 0.000 1.076 116 L CA 1.197 56.040 54.840 0.004 0.000 0.749 116 L CB -0.314 41.748 42.059 0.005 0.000 0.893 116 L HN -0.016 nan 8.230 nan 0.000 0.432 117 K N 0.269 120.672 120.400 0.005 0.000 2.057 117 K HA -0.217 4.105 4.320 0.004 0.000 0.206 117 K C 2.323 178.924 176.600 0.002 0.000 1.050 117 K CA 1.233 57.523 56.287 0.004 0.000 0.935 117 K CB -0.022 32.482 32.500 0.006 0.000 0.715 117 K HN 0.067 nan 8.250 nan 0.000 0.439 118 R N -0.241 120.260 120.500 0.001 0.000 2.091 118 R HA -0.108 4.234 4.340 0.004 0.000 0.238 118 R C 2.313 178.613 176.300 -0.001 0.000 1.136 118 R CA 1.754 57.854 56.100 -0.000 0.000 0.959 118 R CB -0.563 29.738 30.300 0.000 0.000 0.856 118 R HN 0.428 nan 8.270 nan 0.000 0.437 119 G N 0.797 109.598 108.800 0.000 0.000 2.421 119 G HA2 -0.247 3.715 3.960 0.004 0.000 0.216 119 G HA3 -0.247 3.715 3.960 0.004 0.000 0.216 119 G C 1.443 176.343 174.900 -0.000 0.000 1.171 119 G CA 0.898 45.998 45.100 0.000 0.000 0.775 119 G HN 0.251 nan 8.290 nan 0.000 0.543 120 I N 1.107 121.677 120.570 0.001 0.000 2.163 120 I HA -0.185 3.987 4.170 0.004 0.000 0.243 120 I C 2.371 178.486 176.117 -0.003 0.000 1.085 120 I CA 1.445 62.745 61.300 0.000 0.000 1.347 120 I CB -0.230 37.772 38.000 0.002 0.000 1.044 120 I HN 0.077 nan 8.210 nan 0.000 0.408 121 D N 0.724 121.121 120.400 -0.005 0.000 2.117 121 D HA -0.219 4.423 4.640 0.004 0.000 0.197 121 D C 2.059 178.353 176.300 -0.010 0.000 0.987 121 D CA 1.256 55.250 54.000 -0.010 0.000 0.829 121 D CB -0.266 40.528 40.800 -0.010 0.000 0.961 121 D HN 0.303 nan 8.370 nan 0.000 0.460 122 K N 0.725 121.122 120.400 -0.006 0.000 2.057 122 K HA -0.103 4.220 4.320 0.004 0.000 0.207 122 K C 2.034 178.632 176.600 -0.005 0.000 1.049 122 K CA 1.336 57.620 56.287 -0.005 0.000 0.931 122 K CB -0.058 32.440 32.500 -0.003 0.000 0.714 122 K HN 0.024 nan 8.250 nan 0.000 0.440 123 A N 0.555 123.373 122.820 -0.003 0.000 1.933 123 A HA -0.108 4.214 4.320 0.004 0.000 0.218 123 A C 2.217 179.799 177.584 -0.003 0.000 1.175 123 A CA 1.663 53.699 52.037 -0.001 0.000 0.628 123 A CB -0.593 18.408 19.000 0.001 0.000 0.814 123 A HN 0.185 nan 8.150 nan 0.000 0.444 124 V N -0.396 119.514 119.914 -0.007 0.000 2.358 124 V HA -0.217 3.905 4.120 0.004 0.000 0.246 124 V C 2.732 178.817 176.094 -0.014 0.000 1.047 124 V CA 2.438 64.731 62.300 -0.011 0.000 1.035 124 V CB -1.300 30.513 31.823 -0.018 0.000 0.658 124 V HN 0.597 nan 8.190 nan 0.000 0.452 125 T N 0.531 115.076 114.554 -0.015 0.000 2.684 125 T HA -0.192 4.160 4.350 0.004 0.000 0.267 125 T C 2.095 176.790 174.700 -0.009 0.000 1.036 125 T CA 1.747 63.838 62.100 -0.015 0.000 1.148 125 T CB -0.486 68.374 68.868 -0.014 0.000 0.863 125 T HN 0.573 nan 8.240 nan 0.000 0.436 126 A N 1.558 124.374 122.820 -0.005 0.000 1.883 126 A HA 0.062 4.384 4.320 0.004 0.000 0.217 126 A C 2.668 180.252 177.584 -0.000 0.000 1.186 126 A CA 2.055 54.091 52.037 -0.002 0.000 0.624 126 A CB -1.223 17.777 19.000 0.000 0.000 0.822 126 A HN 0.523 nan 8.150 nan 0.000 0.444 127 A N -0.708 122.112 122.820 -0.001 0.000 1.902 127 A HA -0.022 4.300 4.320 0.004 0.000 0.217 127 A C 2.213 179.798 177.584 0.001 0.000 1.181 127 A CA 1.842 53.880 52.037 0.002 0.000 0.623 127 A CB -0.932 18.070 19.000 0.002 0.000 0.818 127 A HN 0.436 nan 8.150 nan 0.000 0.443 128 V N 0.152 120.064 119.914 -0.005 0.000 2.515 128 V HA -0.186 3.936 4.120 0.004 0.000 0.250 128 V C 2.549 178.642 176.094 -0.002 0.000 1.058 128 V CA 2.019 64.315 62.300 -0.006 0.000 1.064 128 V CB -0.641 31.173 31.823 -0.015 0.000 0.675 128 V HN 0.495 nan 8.190 nan 0.000 0.461 129 E N -0.050 120.149 120.200 -0.001 0.000 2.047 129 E HA -0.205 4.147 4.350 0.004 0.000 0.191 129 E C 2.237 178.839 176.600 0.005 0.000 0.987 129 E CA 1.046 57.446 56.400 0.001 0.000 0.799 129 E CB -0.212 29.488 29.700 0.001 0.000 0.752 129 E HN 0.551 nan 8.360 nan 0.000 0.449 130 E N 0.555 120.758 120.200 0.006 0.000 2.204 130 E HA -0.136 4.216 4.350 0.004 0.000 0.195 130 E C 1.865 178.472 176.600 0.012 0.000 0.990 130 E CA 0.310 56.716 56.400 0.010 0.000 0.821 130 E CB -0.180 29.527 29.700 0.011 0.000 0.750 130 E HN 0.048 nan 8.360 nan 0.000 0.477 131 L N 0.482 121.711 121.223 0.010 0.000 2.072 131 L HA -0.061 4.281 4.340 0.004 0.000 0.205 131 L C 1.831 178.708 176.870 0.012 0.000 1.079 131 L CA 1.709 56.556 54.840 0.012 0.000 0.752 131 L CB -0.249 41.815 42.059 0.009 0.000 0.906 131 L HN -0.010 nan 8.230 nan 0.000 0.436 132 K N -1.073 119.333 120.400 0.009 0.000 2.097 132 K HA -0.099 4.224 4.320 0.004 0.000 0.206 132 K C 2.085 178.692 176.600 0.011 0.000 1.049 132 K CA 1.204 57.497 56.287 0.009 0.000 0.933 132 K CB -0.289 32.215 32.500 0.007 0.000 0.717 132 K HN 0.379 nan 8.250 nan 0.000 0.442 133 A N 1.462 124.289 122.820 0.011 0.000 1.877 133 A HA -0.153 4.169 4.320 0.004 0.000 0.216 133 A C 2.081 179.674 177.584 0.015 0.000 1.186 133 A CA 1.183 53.227 52.037 0.012 0.000 0.620 133 A CB -0.672 18.335 19.000 0.012 0.000 0.822 133 A HN 0.224 nan 8.150 nan 0.000 0.443 134 L N -0.051 121.183 121.223 0.017 0.000 2.191 134 L HA -0.078 4.265 4.340 0.004 0.000 0.212 134 L C 1.439 178.321 176.870 0.020 0.000 1.103 134 L CA 0.654 55.507 54.840 0.021 0.000 0.769 134 L CB -0.303 41.770 42.059 0.024 0.000 0.908 134 L HN 0.427 nan 8.230 nan 0.000 0.438 135 S N -0.493 115.217 115.700 0.017 0.000 2.552 135 S HA 0.075 4.547 4.470 0.004 0.000 0.289 135 S C -0.213 174.397 174.600 0.016 0.000 1.304 135 S CA -0.455 57.754 58.200 0.016 0.000 1.063 135 S CB 0.580 63.789 63.200 0.014 0.000 0.848 135 S HN 0.036 nan 8.310 nan 0.000 0.499 136 V N 8.307 128.230 119.914 0.016 0.000 2.435 136 V HA 0.398 4.521 4.120 0.004 0.000 0.290 136 V C -2.055 174.046 176.094 0.013 0.000 1.030 136 V CA -1.848 60.461 62.300 0.015 0.000 0.881 136 V CB 1.330 33.162 31.823 0.015 0.000 0.983 136 V HN 0.763 nan 8.190 nan 0.000 0.445 137 P HA 0.165 nan 4.420 nan 0.000 0.272 137 P C -0.578 176.728 177.300 0.010 0.000 1.230 137 P CA -0.219 62.888 63.100 0.011 0.000 0.788 137 P CB 0.468 32.174 31.700 0.010 0.000 0.949 138 C N 2.054 121.360 119.300 0.010 0.000 3.498 138 C HA 0.387 4.849 4.460 0.004 0.000 0.218 138 C C 1.130 176.124 174.990 0.008 0.000 1.284 138 C CA 0.072 59.096 59.018 0.009 0.000 1.343 138 C CB -1.463 26.283 27.740 0.010 0.000 1.825 138 C HN 0.523 nan 8.230 nan 0.000 0.518 139 S N 1.176 116.881 115.700 0.007 0.000 2.514 139 S HA 0.101 4.573 4.470 0.004 0.000 0.223 139 S C 0.332 174.935 174.600 0.005 0.000 1.046 139 S CA 0.202 58.406 58.200 0.006 0.000 0.914 139 S CB 0.079 63.283 63.200 0.006 0.000 0.807 139 S HN 0.955 nan 8.310 nan 0.000 0.497 140 D N 0.860 121.262 120.400 0.004 0.000 2.332 140 D HA 0.303 4.945 4.640 0.004 0.000 0.252 140 D C 1.062 177.363 176.300 0.002 0.000 1.050 140 D CA -0.232 53.769 54.000 0.003 0.000 0.970 140 D CB 0.759 41.561 40.800 0.003 0.000 1.141 140 D HN 0.030 nan 8.370 nan 0.000 0.485 141 S N 0.382 116.082 115.700 0.001 0.000 2.419 141 S HA -0.276 4.196 4.470 0.004 0.000 0.233 141 S C 1.606 176.206 174.600 -0.000 0.000 1.016 141 S CA 1.146 59.346 58.200 -0.000 0.000 0.974 141 S CB -0.481 62.719 63.200 -0.001 0.000 0.786 141 S HN 0.619 nan 8.310 nan 0.000 0.492 142 K N 1.737 122.137 120.400 0.001 0.000 2.026 142 K HA -0.039 4.283 4.320 0.004 0.000 0.208 142 K C 2.341 178.942 176.600 0.001 0.000 1.048 142 K CA 1.259 57.546 56.287 0.001 0.000 0.929 142 K CB -0.658 31.843 32.500 0.002 0.000 0.713 142 K HN 0.436 nan 8.250 nan 0.000 0.439 143 A N 1.426 124.248 122.820 0.003 0.000 1.873 143 A HA -0.105 4.217 4.320 0.004 0.000 0.215 143 A C 2.111 179.697 177.584 0.003 0.000 1.186 143 A CA 1.439 53.478 52.037 0.004 0.000 0.616 143 A CB -0.620 18.383 19.000 0.005 0.000 0.823 143 A HN 0.360 nan 8.150 nan 0.000 0.442 144 I N -0.048 120.523 120.570 0.002 0.000 2.194 144 I HA -0.366 3.806 4.170 0.004 0.000 0.246 144 I C 2.936 179.053 176.117 -0.001 0.000 1.093 144 I CA 1.285 62.586 61.300 0.001 0.000 1.355 144 I CB -0.345 37.655 38.000 -0.001 0.000 1.046 144 I HN 0.390 nan 8.210 nan 0.000 0.413 145 A N 0.021 122.840 122.820 -0.001 0.000 1.898 145 A HA -0.228 4.094 4.320 0.004 0.000 0.216 145 A C 2.255 179.838 177.584 -0.002 0.000 1.181 145 A CA 1.379 53.414 52.037 -0.003 0.000 0.620 145 A CB -0.578 18.420 19.000 -0.003 0.000 0.819 145 A HN 0.450 nan 8.150 nan 0.000 0.442 146 Q N -0.388 119.412 119.800 -0.000 0.000 2.061 146 Q HA -0.153 4.189 4.340 0.004 0.000 0.204 146 Q C 2.178 178.178 176.000 0.000 0.000 0.984 146 Q CA 1.905 57.708 55.803 0.000 0.000 0.846 146 Q CB -0.445 28.294 28.738 0.001 0.000 0.902 146 Q HN 0.491 nan 8.270 nan 0.000 0.421 147 V N 0.456 120.371 119.914 0.002 0.000 2.295 147 V HA -0.228 3.894 4.120 0.004 0.000 0.246 147 V C 2.254 178.350 176.094 0.003 0.000 1.049 147 V CA 2.008 64.311 62.300 0.004 0.000 1.024 147 V CB -1.277 30.549 31.823 0.006 0.000 0.648 147 V HN 0.564 nan 8.190 nan 0.000 0.447 148 G N -0.384 108.416 108.800 0.000 0.000 2.442 148 G HA2 -0.245 3.718 3.960 0.004 0.000 0.219 148 G HA3 -0.245 3.718 3.960 0.004 0.000 0.219 148 G C 1.676 176.574 174.900 -0.002 0.000 1.141 148 G CA 1.582 46.681 45.100 -0.002 0.000 0.763 148 G HN 0.490 nan 8.290 nan 0.000 0.554 149 T N 1.459 116.011 114.554 -0.003 0.000 2.708 149 T HA -0.046 4.306 4.350 0.004 0.000 0.266 149 T C 2.385 177.083 174.700 -0.003 0.000 1.037 149 T CA 1.027 63.124 62.100 -0.004 0.000 1.146 149 T CB -0.160 68.705 68.868 -0.004 0.000 0.865 149 T HN 0.276 nan 8.240 nan 0.000 0.435 150 I N 1.421 121.990 120.570 -0.002 0.000 2.286 150 I HA -0.159 4.013 4.170 0.004 0.000 0.248 150 I C 2.577 178.694 176.117 -0.001 0.000 1.115 150 I CA 0.974 62.272 61.300 -0.003 0.000 1.392 150 I CB -0.425 37.574 38.000 -0.003 0.000 1.065 150 I HN 0.200 nan 8.210 nan 0.000 0.418 151 S N 0.952 116.653 115.700 0.002 0.000 2.406 151 S HA -0.013 4.459 4.470 0.004 0.000 0.228 151 S C 1.964 176.567 174.600 0.005 0.000 1.020 151 S CA 1.052 59.256 58.200 0.007 0.000 0.965 151 S CB -0.210 62.997 63.200 0.012 0.000 0.798 151 S HN 0.519 nan 8.310 nan 0.000 0.488 152 A N 1.258 124.078 122.820 0.001 0.000 2.276 152 A HA 0.289 4.611 4.320 0.004 0.000 0.212 152 A C 0.750 178.333 177.584 -0.002 0.000 1.230 152 A CA 0.162 52.199 52.037 -0.000 0.000 0.844 152 A CB -0.747 18.251 19.000 -0.003 0.000 0.860 152 A HN 0.483 nan 8.150 nan 0.000 0.486 153 N N -1.036 117.662 118.700 -0.002 0.000 2.780 153 N HA -0.207 4.535 4.740 0.004 0.000 0.247 153 N C 0.116 175.622 175.510 -0.006 0.000 1.076 153 N CA 1.050 54.097 53.050 -0.005 0.000 0.688 153 N CB -1.933 36.551 38.487 -0.004 0.000 0.957 153 N HN 0.480 nan 8.380 nan 0.000 0.551 154 S N -1.503 114.193 115.700 -0.006 0.000 3.593 154 S HA -0.212 4.260 4.470 0.004 0.000 0.301 154 S C -0.467 174.129 174.600 -0.006 0.000 1.209 154 S CA 0.730 58.926 58.200 -0.007 0.000 0.878 154 S CB -1.073 62.122 63.200 -0.008 0.000 1.000 154 S HN 0.726 nan 8.310 nan 0.000 0.578 155 D N 1.322 121.719 120.400 -0.005 0.000 2.456 155 D HA 0.280 4.923 4.640 0.004 0.000 0.219 155 D C 1.104 177.401 176.300 -0.005 0.000 1.126 155 D CA -0.352 53.645 54.000 -0.005 0.000 0.890 155 D CB 0.474 41.271 40.800 -0.005 0.000 1.025 155 D HN 0.450 nan 8.370 nan 0.000 0.511 156 E N 1.054 121.251 120.200 -0.005 0.000 2.219 156 E HA -0.168 4.184 4.350 0.004 0.000 0.198 156 E C 1.365 177.962 176.600 -0.006 0.000 0.998 156 E CA 1.141 57.538 56.400 -0.005 0.000 0.818 156 E CB 0.304 30.002 29.700 -0.004 0.000 0.741 156 E HN 0.475 nan 8.360 nan 0.000 0.477 157 T N 0.743 115.293 114.554 -0.006 0.000 2.622 157 T HA -0.165 4.187 4.350 0.004 0.000 0.266 157 T C 2.119 176.814 174.700 -0.008 0.000 1.047 157 T CA 1.501 63.597 62.100 -0.007 0.000 1.159 157 T CB -0.330 68.534 68.868 -0.006 0.000 0.863 157 T HN 0.006 nan 8.240 nan 0.000 0.422 158 V N 1.529 121.438 119.914 -0.008 0.000 2.287 158 V HA -0.161 3.961 4.120 0.004 0.000 0.248 158 V C 2.891 178.979 176.094 -0.011 0.000 1.053 158 V CA 2.047 64.340 62.300 -0.011 0.000 1.027 158 V CB -1.559 30.258 31.823 -0.010 0.000 0.646 158 V HN 0.628 nan 8.190 nan 0.000 0.447 159 G N -0.378 108.417 108.800 -0.008 0.000 2.476 159 G HA2 -0.359 3.603 3.960 0.004 0.000 0.218 159 G HA3 -0.359 3.603 3.960 0.004 0.000 0.218 159 G C 1.644 176.539 174.900 -0.008 0.000 1.164 159 G CA 1.295 46.391 45.100 -0.008 0.000 0.768 159 G HN 0.515 nan 8.290 nan 0.000 0.560 160 K N -0.032 120.364 120.400 -0.008 0.000 2.009 160 K HA 0.006 4.328 4.320 0.004 0.000 0.210 160 K C 2.588 179.182 176.600 -0.009 0.000 1.049 160 K CA 1.034 57.317 56.287 -0.007 0.000 0.929 160 K CB -0.338 32.158 32.500 -0.006 0.000 0.714 160 K HN 0.337 nan 8.250 nan 0.000 0.440 161 L N 1.028 122.244 121.223 -0.011 0.000 1.990 161 L HA -0.262 4.080 4.340 0.004 0.000 0.213 161 L C 2.519 179.379 176.870 -0.016 0.000 1.072 161 L CA 1.576 56.408 54.840 -0.013 0.000 0.755 161 L CB -0.415 41.635 42.059 -0.015 0.000 0.889 161 L HN 0.300 nan 8.230 nan 0.000 0.432 162 I N -0.536 120.023 120.570 -0.018 0.000 2.208 162 I HA -0.325 3.847 4.170 0.004 0.000 0.245 162 I C 2.733 178.841 176.117 -0.016 0.000 1.097 162 I CA 1.234 62.522 61.300 -0.021 0.000 1.363 162 I CB -0.496 37.491 38.000 -0.023 0.000 1.051 162 I HN 0.267 nan 8.210 nan 0.000 0.413 163 A N 0.527 123.340 122.820 -0.012 0.000 1.898 163 A HA -0.201 4.121 4.320 0.004 0.000 0.216 163 A C 2.198 179.777 177.584 -0.008 0.000 1.181 163 A CA 1.546 53.578 52.037 -0.008 0.000 0.620 163 A CB -0.503 18.493 19.000 -0.006 0.000 0.819 163 A HN 0.460 nan 8.150 nan 0.000 0.442 164 E N -0.094 120.101 120.200 -0.009 0.000 2.072 164 E HA -0.087 4.266 4.350 0.004 0.000 0.191 164 E C 2.323 178.918 176.600 -0.010 0.000 0.985 164 E CA 0.887 57.282 56.400 -0.008 0.000 0.801 164 E CB -0.307 29.388 29.700 -0.009 0.000 0.750 164 E HN 0.607 nan 8.360 nan 0.000 0.452 165 A N 1.430 124.242 122.820 -0.013 0.000 1.902 165 A HA -0.176 4.146 4.320 0.004 0.000 0.217 165 A C 2.192 179.768 177.584 -0.013 0.000 1.181 165 A CA 1.405 53.434 52.037 -0.015 0.000 0.623 165 A CB -0.452 18.536 19.000 -0.020 0.000 0.818 165 A HN 0.131 nan 8.150 nan 0.000 0.443 166 M N -1.044 118.548 119.600 -0.012 0.000 2.296 166 M HA -0.116 4.366 4.480 0.004 0.000 0.265 166 M C 1.752 178.048 176.300 -0.006 0.000 1.064 166 M CA 1.690 56.984 55.300 -0.009 0.000 1.109 166 M CB -0.472 32.123 32.600 -0.008 0.000 1.396 166 M HN 0.471 nan 8.290 nan 0.000 0.430 167 D N 0.687 121.083 120.400 -0.006 0.000 2.178 167 D HA -0.122 4.520 4.640 0.004 0.000 0.202 167 D C 1.988 178.286 176.300 -0.004 0.000 0.974 167 D CA 1.112 55.110 54.000 -0.004 0.000 0.841 167 D CB 0.279 41.076 40.800 -0.004 0.000 0.953 167 D HN 0.026 nan 8.370 nan 0.000 0.478 168 K N -0.168 120.229 120.400 -0.005 0.000 2.031 168 K HA -0.013 4.309 4.320 0.004 0.000 0.205 168 K C 1.874 178.472 176.600 -0.004 0.000 1.049 168 K CA 1.226 57.510 56.287 -0.005 0.000 0.939 168 K CB -0.253 32.243 32.500 -0.006 0.000 0.717 168 K HN 0.303 nan 8.250 nan 0.000 0.438 169 V N -3.056 116.855 119.914 -0.005 0.000 3.427 169 V HA 0.432 4.554 4.120 0.004 0.000 0.305 169 V C 0.462 176.555 176.094 -0.002 0.000 1.412 169 V CA 0.080 62.378 62.300 -0.003 0.000 1.086 169 V CB -0.236 31.584 31.823 -0.004 0.000 0.964 169 V HN 0.346 nan 8.190 nan 0.000 0.439 170 G N 2.082 110.880 108.800 -0.002 0.000 2.712 170 G HA2 -0.163 3.799 3.960 0.004 0.000 0.686 170 G HA3 -0.163 3.799 3.960 0.004 0.000 0.686 170 G C 0.054 174.953 174.900 -0.001 0.000 1.321 170 G CA -0.142 44.957 45.100 -0.001 0.000 0.813 170 G HN 0.626 nan 8.290 nan 0.000 0.599 171 K N -0.128 120.272 120.400 0.001 0.000 2.525 171 K HA 0.103 4.425 4.320 0.004 0.000 0.192 171 K C 0.564 177.167 176.600 0.004 0.000 1.029 171 K CA 1.125 57.413 56.287 0.001 0.000 1.029 171 K CB 0.511 33.013 32.500 0.003 0.000 0.814 171 K HN 0.439 nan 8.250 nan 0.000 0.503 172 E N 1.203 121.406 120.200 0.005 0.000 2.660 172 E HA 0.119 4.472 4.350 0.004 0.000 0.216 172 E C 0.371 176.975 176.600 0.007 0.000 0.986 172 E CA -0.087 56.317 56.400 0.008 0.000 1.037 172 E CB 1.202 30.909 29.700 0.010 0.000 1.041 172 E HN 0.362 nan 8.360 nan 0.000 0.480 173 G N 0.610 109.412 108.800 0.003 0.000 2.477 173 G HA2 0.361 4.323 3.960 0.004 0.000 0.304 173 G HA3 0.361 4.323 3.960 0.004 0.000 0.304 173 G C 0.103 175.002 174.900 -0.002 0.000 1.175 173 G CA -0.452 44.649 45.100 0.002 0.000 0.907 173 G HN -0.056 nan 8.290 nan 0.000 0.509 174 V N 1.122 121.036 119.914 0.000 0.000 2.521 174 V HA 0.249 4.371 4.120 0.004 0.000 0.286 174 V C 0.262 176.348 176.094 -0.014 0.000 1.034 174 V CA 0.429 62.726 62.300 -0.005 0.000 1.045 174 V CB 0.252 32.076 31.823 0.002 0.000 0.974 174 V HN 0.422 nan 8.190 nan 0.000 0.480 175 I N 4.250 124.804 120.570 -0.026 0.000 2.534 175 I HA 0.474 4.647 4.170 0.004 0.000 0.288 175 I C -0.148 175.941 176.117 -0.047 0.000 1.077 175 I CA -0.198 61.080 61.300 -0.036 0.000 1.051 175 I CB 2.393 40.367 38.000 -0.044 0.000 1.234 175 I HN 0.536 nan 8.210 nan 0.000 0.425 176 T N 4.786 119.317 114.554 -0.039 0.000 2.924 176 T HA 0.645 4.997 4.350 0.004 0.000 0.291 176 T C -0.565 174.112 174.700 -0.038 0.000 1.045 176 T CA -0.666 61.410 62.100 -0.039 0.000 1.015 176 T CB 2.566 71.418 68.868 -0.026 0.000 1.103 176 T HN 0.447 nan 8.240 nan 0.000 0.496 177 V N -0.457 119.435 119.914 -0.037 0.000 2.680 177 V HA 0.870 4.992 4.120 0.004 0.000 0.309 177 V C -1.012 175.070 176.094 -0.020 0.000 1.052 177 V CA -0.762 61.520 62.300 -0.030 0.000 0.908 177 V CB 1.796 33.597 31.823 -0.037 0.000 1.001 177 V HN 0.954 nan 8.190 nan 0.000 0.431 178 E N 1.751 121.942 120.200 -0.016 0.000 2.429 178 E HA 0.413 4.765 4.350 0.004 0.000 0.276 178 E C -1.637 174.957 176.600 -0.010 0.000 0.953 178 E CA -1.034 55.359 56.400 -0.011 0.000 0.787 178 E CB 1.824 31.517 29.700 -0.012 0.000 1.307 178 E HN 0.793 nan 8.360 nan 0.000 0.458 179 D N 1.022 121.417 120.400 -0.007 0.000 2.443 179 D HA 0.155 4.797 4.640 0.004 0.000 0.239 179 D C 0.251 176.546 176.300 -0.008 0.000 1.136 179 D CA 0.367 54.364 54.000 -0.006 0.000 0.879 179 D CB 0.936 41.733 40.800 -0.005 0.000 1.195 179 D HN 0.500 nan 8.370 nan 0.000 0.443 180 G N -0.361 108.435 108.800 -0.007 0.000 2.580 180 G HA2 0.260 4.222 3.960 0.004 0.000 0.278 180 G HA3 0.260 4.222 3.960 0.004 0.000 0.278 180 G C 1.030 175.926 174.900 -0.007 0.000 1.212 180 G CA -0.214 44.882 45.100 -0.008 0.000 0.939 180 G HN 0.448 nan 8.290 nan 0.000 0.513 181 T N -3.321 111.229 114.554 -0.007 0.000 3.113 181 T HA 0.423 4.775 4.350 0.004 0.000 0.256 181 T C 1.030 175.726 174.700 -0.006 0.000 1.131 181 T CA 0.720 62.816 62.100 -0.007 0.000 1.074 181 T CB -0.096 68.768 68.868 -0.007 0.000 0.944 181 T HN 2.097 nan 8.240 nan 0.000 0.516 182 G N 1.592 110.389 108.800 -0.005 0.000 3.084 182 G HA2 0.315 4.277 3.960 0.004 0.000 0.543 182 G HA3 0.315 4.277 3.960 0.004 0.000 0.543 182 G C -0.748 174.149 174.900 -0.005 0.000 1.239 182 G CA -0.697 44.400 45.100 -0.005 0.000 1.190 182 G HN 0.752 nan 8.290 nan 0.000 0.549 183 L N 1.043 122.263 121.223 -0.005 0.000 1.712 183 L HA -0.171 4.171 4.340 0.004 0.000 0.402 183 L C 0.288 177.155 176.870 -0.005 0.000 1.004 183 L CA 2.321 57.158 54.840 -0.004 0.000 1.208 183 L CB -0.572 41.485 42.059 -0.004 0.000 0.528 183 L HN 1.940 nan 8.230 nan 0.000 0.369 184 Q N 2.307 122.104 119.800 -0.005 0.000 3.062 184 Q HA -0.077 4.266 4.340 0.004 0.000 0.085 184 Q C -0.551 175.445 176.000 -0.006 0.000 1.615 184 Q CA 0.863 56.662 55.803 -0.005 0.000 0.328 184 Q CB -0.128 28.607 28.738 -0.005 0.000 0.592 184 Q HN 0.688 nan 8.270 nan 0.000 0.321 185 D N 2.507 122.903 120.400 -0.007 0.000 2.371 185 D HA 0.295 4.937 4.640 0.004 0.000 0.242 185 D C -0.005 176.291 176.300 -0.008 0.000 1.218 185 D CA 0.203 54.198 54.000 -0.008 0.000 0.945 185 D CB 0.696 41.490 40.800 -0.009 0.000 1.137 185 D HN 0.362 nan 8.370 nan 0.000 0.464 186 E N -0.273 119.922 120.200 -0.009 0.000 2.304 186 E HA 0.403 4.755 4.350 0.004 0.000 0.277 186 E C -1.299 175.295 176.600 -0.010 0.000 0.898 186 E CA -0.764 55.630 56.400 -0.009 0.000 0.764 186 E CB 2.325 32.019 29.700 -0.009 0.000 1.216 186 E HN 0.073 nan 8.360 nan 0.000 0.419 187 L N 3.221 124.438 121.223 -0.010 0.000 2.343 187 L HA 0.529 4.872 4.340 0.004 0.000 0.278 187 L C -1.659 175.205 176.870 -0.009 0.000 0.996 187 L CA -0.170 54.663 54.840 -0.011 0.000 0.831 187 L CB 1.117 43.170 42.059 -0.011 0.000 1.232 187 L HN 0.417 nan 8.230 nan 0.000 0.413 188 D N 4.348 124.742 120.400 -0.010 0.000 2.738 188 D HA 0.480 5.123 4.640 0.004 0.000 0.237 188 D C -1.049 175.246 176.300 -0.008 0.000 1.123 188 D CA -0.259 53.736 54.000 -0.008 0.000 0.856 188 D CB 2.799 43.594 40.800 -0.008 0.000 1.552 188 D HN 0.260 nan 8.370 nan 0.000 0.480 189 V N 1.373 121.283 119.914 -0.006 0.000 2.417 189 V HA 0.500 4.622 4.120 0.004 0.000 0.291 189 V C 0.481 176.573 176.094 -0.004 0.000 1.024 189 V CA -0.657 61.640 62.300 -0.005 0.000 0.861 189 V CB 1.385 33.205 31.823 -0.004 0.000 0.985 189 V HN 0.499 nan 8.190 nan 0.000 0.436 190 V N 1.373 121.285 119.914 -0.003 0.000 3.155 190 V HA 0.710 4.832 4.120 0.004 0.000 0.313 190 V C -0.360 175.735 176.094 0.002 0.000 1.162 190 V CA -1.064 61.235 62.300 -0.002 0.000 1.048 190 V CB 2.161 33.982 31.823 -0.003 0.000 1.092 190 V HN 0.641 nan 8.190 nan 0.000 0.447 191 E N 1.356 121.558 120.200 0.003 0.000 2.299 191 E HA 0.606 4.958 4.350 0.004 0.000 0.272 191 E C 0.203 176.810 176.600 0.011 0.000 1.043 191 E CA 0.851 57.255 56.400 0.007 0.000 0.895 191 E CB 0.802 30.505 29.700 0.006 0.000 1.011 191 E HN 1.176 nan 8.360 nan 0.000 0.432 192 G N 1.447 110.257 108.800 0.017 0.000 2.600 192 G HA2 0.635 4.597 3.960 0.004 0.000 0.293 192 G HA3 0.635 4.597 3.960 0.004 0.000 0.293 192 G C -1.188 173.736 174.900 0.040 0.000 1.408 192 G CA -0.600 44.516 45.100 0.027 0.000 0.782 192 G HN 0.403 nan 8.290 nan 0.000 0.482 193 M N -0.458 119.179 119.600 0.062 0.000 2.732 193 M HA 0.615 5.097 4.480 0.004 0.000 0.272 193 M C -2.325 174.048 176.300 0.122 0.000 1.203 193 M CA -0.689 54.667 55.300 0.092 0.000 0.841 193 M CB 2.503 35.170 32.600 0.111 0.000 1.685 193 M HN 0.747 nan 8.290 nan 0.000 0.492 194 Q N 2.722 122.611 119.800 0.149 0.000 2.281 194 Q HA 0.596 4.938 4.340 0.004 0.000 0.263 194 Q C -2.277 173.839 176.000 0.194 0.000 0.989 194 Q CA -0.652 55.208 55.803 0.094 0.000 0.852 194 Q CB 1.898 30.641 28.738 0.009 0.000 1.337 194 Q HN 0.571 nan 8.270 nan 0.000 0.418 195 F N -0.127 119.825 119.950 0.003 0.000 2.611 195 F HA 0.574 5.103 4.527 0.004 0.000 0.324 195 F C -0.447 175.356 175.800 0.005 0.000 1.061 195 F CA -1.325 56.678 58.000 0.006 0.000 0.954 195 F CB 1.014 40.020 39.000 0.009 0.000 1.301 195 F HN 0.294 nan 8.300 nan 0.000 0.482 196 D N 2.848 123.348 120.400 0.168 0.000 2.608 196 D HA 0.205 4.847 4.640 0.004 0.000 0.224 196 D C -0.331 176.011 176.300 0.070 0.000 1.123 196 D CA 0.265 54.298 54.000 0.055 0.000 1.030 196 D CB -0.071 40.771 40.800 0.070 0.000 1.093 196 D HN 0.299 nan 8.370 nan 0.000 0.497 197 R N 0.538 121.013 120.500 -0.040 0.000 2.510 197 R HA 0.430 4.772 4.340 0.004 0.000 0.287 197 R C 0.244 176.461 176.300 -0.139 0.000 1.084 197 R CA -0.670 55.433 56.100 0.005 0.000 0.934 197 R CB 1.904 32.343 30.300 0.231 0.000 1.201 197 R HN 0.249 nan 8.270 nan 0.000 0.431 198 G N 1.285 109.994 108.800 -0.152 0.000 2.537 198 G HA2 0.390 4.352 3.960 0.004 0.000 0.297 198 G HA3 0.390 4.352 3.960 0.004 0.000 0.297 198 G C -0.482 174.322 174.900 -0.160 0.000 1.310 198 G CA -0.474 44.451 45.100 -0.293 0.000 1.027 198 G HN 0.439 nan 8.290 nan 0.000 0.505 199 Y N -1.430 118.904 120.300 0.057 0.000 2.578 199 Y HA 0.269 4.822 4.550 0.004 0.000 0.339 199 Y C 1.185 177.196 175.900 0.184 0.000 1.231 199 Y CA -1.093 57.094 58.100 0.146 0.000 1.461 199 Y CB 0.329 38.922 38.460 0.222 0.000 1.323 199 Y HN 0.176 nan 8.280 nan 0.000 0.590 200 L N 2.139 123.670 121.223 0.514 0.000 2.650 200 L HA 0.098 4.440 4.340 0.004 0.000 0.235 200 L C 0.259 177.331 176.870 0.336 0.000 1.149 200 L CA 0.936 56.005 54.840 0.383 0.000 0.887 200 L CB -0.648 41.624 42.059 0.355 0.000 1.021 200 L HN 0.913 nan 8.230 nan 0.000 0.441 201 S N -3.245 112.686 115.700 0.386 0.000 2.751 201 S HA 0.234 4.707 4.470 0.004 0.000 0.289 201 S C -2.916 171.530 174.600 -0.257 0.000 0.965 201 S CA -1.150 57.093 58.200 0.071 0.000 0.855 201 S CB 0.805 63.969 63.200 -0.060 0.000 1.068 201 S HN -0.251 nan 8.310 nan 0.000 0.462 202 P HA 0.426 nan 4.420 nan 0.000 0.335 202 P C 0.313 177.280 177.300 -0.555 0.000 1.379 202 P CA 0.633 63.260 63.100 -0.788 0.000 0.794 202 P CB -0.108 31.155 31.700 -0.729 0.000 1.849 203 Y N -4.915 115.194 120.300 -0.318 0.000 2.802 203 Y HA -0.300 4.252 4.550 0.004 0.000 0.485 203 Y C 1.894 177.701 175.900 -0.156 0.000 1.190 203 Y CA 1.428 59.376 58.100 -0.254 0.000 2.757 203 Y CB -2.988 35.263 38.460 -0.348 0.000 0.919 203 Y HN 0.097 nan 8.280 nan 0.000 0.540 204 F N 0.415 120.357 119.950 -0.013 0.000 2.216 204 F HA -0.036 4.493 4.527 0.003 0.000 0.300 204 F C 1.559 177.320 175.800 -0.065 0.000 1.085 204 F CA 0.649 58.634 58.000 -0.025 0.000 1.326 204 F CB -0.653 38.333 39.000 -0.024 0.000 1.027 204 F HN -0.019 nan 8.300 nan 0.000 0.497 205 I N 2.530 123.104 120.570 0.006 0.000 2.943 205 I HA -0.227 3.945 4.170 0.004 0.000 0.296 205 I C 0.550 176.677 176.117 0.018 0.000 1.220 205 I CA 0.618 61.896 61.300 -0.037 0.000 1.409 205 I CB -0.055 37.853 38.000 -0.153 0.000 1.374 205 I HN 0.237 nan 8.210 nan 0.000 0.545 206 N N 5.394 124.117 118.700 0.038 0.000 2.200 206 N HA 0.109 4.851 4.740 0.004 0.000 0.224 206 N C -0.245 175.280 175.510 0.025 0.000 1.179 206 N CA -0.293 52.779 53.050 0.036 0.000 0.877 206 N CB 0.563 39.077 38.487 0.045 0.000 1.072 206 N HN 0.406 nan 8.380 nan 0.000 0.519 207 K N 1.062 121.475 120.400 0.022 0.000 3.098 207 K HA 0.207 4.529 4.320 0.004 0.000 0.170 207 K C -2.208 174.401 176.600 0.016 0.000 1.106 207 K CA -1.264 55.035 56.287 0.020 0.000 0.864 207 K CB 2.226 34.742 32.500 0.026 0.000 1.047 207 K HN -0.024 nan 8.250 nan 0.000 0.609 208 P HA -0.218 nan 4.420 nan 0.000 0.217 208 P C 0.504 177.805 177.300 0.002 0.000 1.148 208 P CA 1.481 64.579 63.100 -0.005 0.000 0.828 208 P CB 0.486 32.181 31.700 -0.009 0.000 0.783 209 E N -0.125 120.080 120.200 0.008 0.000 2.097 209 E HA -0.124 4.228 4.350 0.004 0.000 0.196 209 E C 1.719 178.327 176.600 0.013 0.000 1.000 209 E CA 1.952 58.357 56.400 0.009 0.000 0.804 209 E CB -1.324 28.383 29.700 0.011 0.000 0.740 209 E HN 0.320 nan 8.360 nan 0.000 0.454 210 T N -1.250 113.317 114.554 0.022 0.000 3.054 210 T HA 0.293 4.646 4.350 0.004 0.000 0.255 210 T C 1.038 175.763 174.700 0.042 0.000 1.035 210 T CA 0.218 62.336 62.100 0.031 0.000 0.941 210 T CB 0.623 69.516 68.868 0.041 0.000 1.026 210 T HN 0.353 nan 8.240 nan 0.000 0.533 211 G N 1.902 110.724 108.800 0.037 0.000 2.338 211 G HA2 0.018 3.980 3.960 0.004 0.000 0.296 211 G HA3 0.018 3.980 3.960 0.004 0.000 0.296 211 G C 0.066 175.044 174.900 0.131 0.000 1.040 211 G CA 0.126 45.260 45.100 0.056 0.000 1.004 211 G HN 0.918 nan 8.290 nan 0.000 0.509 212 A N -1.247 121.634 122.820 0.102 0.000 2.430 212 A HA 0.918 5.240 4.320 0.004 0.000 0.300 212 A C -0.274 177.376 177.584 0.110 0.000 1.124 212 A CA -0.394 51.726 52.037 0.139 0.000 0.766 212 A CB 2.128 21.181 19.000 0.088 0.000 1.328 212 A HN 1.210 nan 8.150 nan 0.000 0.424 213 V N 1.054 121.051 119.914 0.138 0.000 2.398 213 V HA 0.513 4.635 4.120 0.004 0.000 0.286 213 V C -0.101 176.025 176.094 0.055 0.000 1.026 213 V CA -0.324 62.035 62.300 0.099 0.000 0.868 213 V CB 1.231 33.132 31.823 0.130 0.000 0.982 213 V HN 0.910 nan 8.190 nan 0.000 0.443 214 E N 4.781 125.002 120.200 0.035 0.000 2.220 214 E HA 0.578 4.930 4.350 0.004 0.000 0.256 214 E C -1.602 175.002 176.600 0.007 0.000 0.881 214 E CA -0.531 55.880 56.400 0.017 0.000 0.766 214 E CB 1.394 31.104 29.700 0.016 0.000 1.187 214 E HN 0.631 nan 8.360 nan 0.000 0.419 215 L N 3.454 124.675 121.223 -0.004 0.000 2.329 215 L HA 0.500 4.842 4.340 0.004 0.000 0.279 215 L C -0.204 176.653 176.870 -0.021 0.000 1.014 215 L CA -0.787 54.045 54.840 -0.012 0.000 0.814 215 L CB 1.803 43.851 42.059 -0.019 0.000 1.257 215 L HN 0.480 nan 8.230 nan 0.000 0.424 216 E N 1.412 121.595 120.200 -0.028 0.000 2.145 216 E HA 0.308 4.660 4.350 0.004 0.000 0.270 216 E C -0.432 176.127 176.600 -0.067 0.000 0.906 216 E CA -0.514 55.862 56.400 -0.039 0.000 0.761 216 E CB 1.576 31.258 29.700 -0.030 0.000 1.116 216 E HN 0.622 nan 8.360 nan 0.000 0.408 217 S N 1.872 117.522 115.700 -0.083 0.000 3.631 217 S HA -0.122 4.350 4.470 0.004 0.000 0.366 217 S C -2.169 172.309 174.600 -0.204 0.000 0.993 217 S CA 0.319 58.437 58.200 -0.136 0.000 1.167 217 S CB -1.407 61.710 63.200 -0.137 0.000 0.909 217 S HN 0.510 nan 8.310 nan 0.000 0.478 218 P HA 0.543 nan 4.420 nan 0.000 0.281 218 P C -0.045 177.165 177.300 -0.150 0.000 1.249 218 P CA -0.612 62.410 63.100 -0.130 0.000 0.810 218 P CB 0.573 32.250 31.700 -0.039 0.000 1.008 219 F N 0.801 120.750 119.950 -0.001 0.000 2.370 219 F HA 0.436 4.966 4.527 0.004 0.000 0.319 219 F C 0.934 176.735 175.800 0.001 0.000 1.129 219 F CA -0.226 57.774 58.000 0.000 0.000 1.109 219 F CB 0.570 39.570 39.000 -0.001 0.000 1.262 219 F HN 0.072 nan 8.300 nan 0.000 0.534 220 I N 3.286 123.999 120.570 0.238 0.000 2.500 220 I HA 0.218 4.390 4.170 0.004 0.000 0.286 220 I C -1.478 174.692 176.117 0.089 0.000 1.063 220 I CA -0.864 60.512 61.300 0.126 0.000 1.062 220 I CB 1.902 39.959 38.000 0.095 0.000 1.223 220 I HN 0.219 nan 8.210 nan 0.000 0.435 221 L N 8.224 129.483 121.223 0.060 0.000 2.257 221 L HA 0.515 4.857 4.340 0.004 0.000 0.290 221 L C -1.063 175.821 176.870 0.022 0.000 1.044 221 L CA 0.032 54.889 54.840 0.028 0.000 0.810 221 L CB 0.772 42.840 42.059 0.015 0.000 1.193 221 L HN 0.455 nan 8.230 nan 0.000 0.425 222 L N 6.420 127.649 121.223 0.011 0.000 2.262 222 L HA 0.730 5.072 4.340 0.004 0.000 0.288 222 L C -0.018 176.850 176.870 -0.004 0.000 1.035 222 L CA -0.439 54.400 54.840 -0.001 0.000 0.820 222 L CB 1.180 43.232 42.059 -0.012 0.000 1.204 222 L HN 0.809 nan 8.230 nan 0.000 0.424 223 A N 1.807 124.627 122.820 0.000 0.000 2.310 223 A HA 0.326 4.648 4.320 0.004 0.000 0.304 223 A C -0.370 177.215 177.584 0.002 0.000 1.231 223 A CA -0.543 51.496 52.037 0.002 0.000 0.799 223 A CB 0.802 19.807 19.000 0.009 0.000 1.162 223 A HN 0.700 nan 8.150 nan 0.000 0.486 224 D N 2.668 123.066 120.400 -0.003 0.000 2.767 224 D HA 0.276 4.918 4.640 0.004 0.000 0.231 224 D C 0.265 176.569 176.300 0.007 0.000 1.105 224 D CA 0.500 54.499 54.000 -0.002 0.000 1.024 224 D CB -0.560 40.235 40.800 -0.008 0.000 1.123 224 D HN 0.628 nan 8.370 nan 0.000 0.470 225 K N -1.097 119.311 120.400 0.014 0.000 2.672 225 K HA 0.366 4.689 4.320 0.004 0.000 0.295 225 K C -1.189 175.427 176.600 0.027 0.000 1.042 225 K CA -1.204 55.094 56.287 0.019 0.000 0.869 225 K CB 0.857 33.366 32.500 0.015 0.000 1.541 225 K HN -0.206 nan 8.250 nan 0.000 0.396 226 K N 1.097 121.514 120.400 0.029 0.000 2.156 226 K HA 0.440 4.762 4.320 0.004 0.000 0.271 226 K C -0.630 175.989 176.600 0.032 0.000 0.995 226 K CA -0.598 55.710 56.287 0.035 0.000 0.890 226 K CB 1.143 33.664 32.500 0.035 0.000 1.073 226 K HN 0.380 nan 8.250 nan 0.000 0.454 227 I N 2.303 122.896 120.570 0.038 0.000 2.312 227 I HA 0.063 4.236 4.170 0.004 0.000 0.290 227 I C 0.564 176.703 176.117 0.037 0.000 1.008 227 I CA 0.002 61.323 61.300 0.036 0.000 1.226 227 I CB 1.611 39.635 38.000 0.040 0.000 1.371 227 I HN 0.689 nan 8.210 nan 0.000 0.468 228 S N 3.624 119.341 115.700 0.029 0.000 2.655 228 S HA 0.073 4.545 4.470 0.004 0.000 0.231 228 S C 0.854 175.468 174.600 0.023 0.000 1.044 228 S CA 0.113 58.329 58.200 0.026 0.000 0.910 228 S CB 0.119 63.332 63.200 0.021 0.000 0.833 228 S HN 0.639 nan 8.310 nan 0.000 0.581 229 N N 2.095 120.806 118.700 0.019 0.000 2.415 229 N HA 0.206 4.948 4.740 0.004 0.000 0.246 229 N C 0.201 175.721 175.510 0.017 0.000 1.078 229 N CA -0.015 53.045 53.050 0.016 0.000 0.942 229 N CB 0.554 39.048 38.487 0.012 0.000 1.140 229 N HN 0.286 nan 8.380 nan 0.000 0.501 230 I N 3.263 123.845 120.570 0.019 0.000 3.164 230 I HA -0.152 4.020 4.170 0.004 0.000 0.278 230 I C 1.908 178.034 176.117 0.015 0.000 1.320 230 I CA 0.466 61.779 61.300 0.022 0.000 1.422 230 I CB 0.106 38.121 38.000 0.026 0.000 1.066 230 I HN 0.440 nan 8.210 nan 0.000 0.503 231 R N 0.865 121.372 120.500 0.011 0.000 2.075 231 R HA -0.160 4.182 4.340 0.004 0.000 0.232 231 R C 1.993 178.296 176.300 0.005 0.000 1.126 231 R CA 1.470 57.574 56.100 0.007 0.000 0.963 231 R CB -0.167 30.136 30.300 0.005 0.000 0.858 231 R HN 0.417 nan 8.270 nan 0.000 0.435 232 E N -0.538 119.666 120.200 0.006 0.000 2.147 232 E HA -0.262 4.090 4.350 0.004 0.000 0.199 232 E C 1.756 178.357 176.600 0.001 0.000 1.005 232 E CA 1.363 57.765 56.400 0.003 0.000 0.810 232 E CB -0.045 29.659 29.700 0.006 0.000 0.736 232 E HN 0.294 nan 8.360 nan 0.000 0.460 233 M N 0.052 119.655 119.600 0.005 0.000 2.156 233 M HA -0.084 4.398 4.480 0.004 0.000 0.264 233 M C 2.399 178.698 176.300 -0.002 0.000 1.067 233 M CA 0.995 56.297 55.300 0.003 0.000 1.131 233 M CB -0.917 31.692 32.600 0.013 0.000 1.368 233 M HN 0.163 nan 8.290 nan 0.000 0.416 234 L N 0.476 121.699 121.223 0.001 0.000 2.077 234 L HA -0.303 4.039 4.340 0.004 0.000 0.231 234 L C -0.218 176.646 176.870 -0.009 0.000 1.100 234 L CA 2.278 57.117 54.840 -0.001 0.000 0.819 234 L CB -2.834 39.225 42.059 -0.000 0.000 0.913 234 L HN 0.203 nan 8.230 nan 0.000 0.446 235 P HA -0.141 nan 4.420 nan 0.000 0.216 235 P C 1.782 179.062 177.300 -0.034 0.000 1.153 235 P CA 1.766 64.854 63.100 -0.021 0.000 0.858 235 P CB -0.043 31.645 31.700 -0.021 0.000 0.789 236 V N 0.168 120.059 119.914 -0.038 0.000 2.323 236 V HA -0.170 3.953 4.120 0.004 0.000 0.244 236 V C 2.906 178.967 176.094 -0.055 0.000 1.041 236 V CA 1.300 63.563 62.300 -0.061 0.000 1.025 236 V CB -1.347 30.441 31.823 -0.058 0.000 0.656 236 V HN -0.026 nan 8.190 nan 0.000 0.451 237 L N 0.083 121.291 121.223 -0.026 0.000 2.042 237 L HA -0.224 4.118 4.340 0.004 0.000 0.210 237 L C 2.672 179.539 176.870 -0.005 0.000 1.076 237 L CA 2.023 56.859 54.840 -0.007 0.000 0.749 237 L CB -0.533 41.531 42.059 0.008 0.000 0.893 237 L HN 0.447 nan 8.230 nan 0.000 0.432 238 E N 0.224 120.418 120.200 -0.010 0.000 2.077 238 E HA -0.255 4.098 4.350 0.004 0.000 0.193 238 E C 2.203 178.796 176.600 -0.012 0.000 0.989 238 E CA 1.180 57.576 56.400 -0.006 0.000 0.800 238 E CB 0.028 29.723 29.700 -0.008 0.000 0.746 238 E HN 0.481 nan 8.360 nan 0.000 0.452 239 A N 0.420 123.218 122.820 -0.036 0.000 1.902 239 A HA -0.129 4.193 4.320 0.004 0.000 0.217 239 A C 2.345 179.901 177.584 -0.046 0.000 1.181 239 A CA 1.402 53.405 52.037 -0.057 0.000 0.623 239 A CB -0.504 18.431 19.000 -0.108 0.000 0.818 239 A HN 0.226 nan 8.150 nan 0.000 0.443 240 V N -0.261 119.626 119.914 -0.045 0.000 2.667 240 V HA -0.143 3.979 4.120 0.004 0.000 0.252 240 V C 2.931 179.077 176.094 0.087 0.000 1.065 240 V CA 1.403 63.728 62.300 0.042 0.000 1.083 240 V CB -1.087 30.769 31.823 0.056 0.000 0.692 240 V HN 0.615 nan 8.190 nan 0.000 0.468 241 A N 0.034 122.881 122.820 0.045 0.000 1.851 241 A HA -0.168 4.154 4.320 0.004 0.000 0.216 241 A C 1.583 179.197 177.584 0.050 0.000 1.195 241 A CA 1.300 53.364 52.037 0.044 0.000 0.622 241 A CB -0.286 18.730 19.000 0.026 0.000 0.831 241 A HN 0.532 nan 8.150 nan 0.000 0.444 242 K N -2.728 117.697 120.400 0.042 0.000 2.143 242 K HA 0.386 4.708 4.320 0.004 0.000 0.239 242 K C 1.094 177.741 176.600 0.079 0.000 1.048 242 K CA 0.266 56.580 56.287 0.045 0.000 0.867 242 K CB 0.036 32.555 32.500 0.031 0.000 1.088 242 K HN 0.877 nan 8.250 nan 0.000 0.510 243 A N -0.068 122.800 122.820 0.081 0.000 4.287 243 A HA -0.211 4.111 4.320 0.004 0.000 0.258 243 A C 1.160 178.801 177.584 0.095 0.000 0.811 243 A CA 1.590 53.697 52.037 0.117 0.000 1.245 243 A CB -2.501 16.638 19.000 0.232 0.000 1.055 243 A HN 1.443 nan 8.150 nan 0.000 0.763 244 G N -0.595 108.254 108.800 0.082 0.000 2.393 244 G HA2 -0.230 3.732 3.960 0.004 0.000 0.299 244 G HA3 -0.230 3.732 3.960 0.004 0.000 0.299 244 G C -0.115 174.812 174.900 0.045 0.000 0.990 244 G CA 1.540 46.674 45.100 0.057 0.000 1.118 244 G HN 1.144 nan 8.290 nan 0.000 0.513 245 K N 0.506 120.954 120.400 0.080 0.000 2.318 245 K HA 0.533 4.856 4.320 0.004 0.000 0.249 245 K C -2.257 174.383 176.600 0.067 0.000 0.942 245 K CA -2.065 54.233 56.287 0.018 0.000 0.808 245 K CB 2.905 35.333 32.500 -0.119 0.000 1.189 245 K HN 0.090 nan 8.250 nan 0.000 0.428 246 P HA 0.150 nan 4.420 nan 0.000 0.274 246 P C -1.221 176.125 177.300 0.077 0.000 1.246 246 P CA -0.571 62.551 63.100 0.036 0.000 0.795 246 P CB 0.780 32.480 31.700 0.001 0.000 1.006 247 L N 2.083 123.347 121.223 0.068 0.000 2.385 247 L HA 0.530 4.872 4.340 0.004 0.000 0.273 247 L C -1.407 175.473 176.870 0.017 0.000 0.990 247 L CA -1.000 53.894 54.840 0.089 0.000 0.821 247 L CB 1.591 43.708 42.059 0.096 0.000 1.279 247 L HN 0.176 nan 8.230 nan 0.000 0.412 248 L N 6.126 127.368 121.223 0.032 0.000 2.287 248 L HA 0.610 4.952 4.340 0.004 0.000 0.287 248 L C -1.151 175.729 176.870 0.017 0.000 1.022 248 L CA -0.148 54.690 54.840 -0.003 0.000 0.814 248 L CB 1.036 43.110 42.059 0.025 0.000 1.217 248 L HN 0.454 nan 8.230 nan 0.000 0.420 249 I N 7.087 127.651 120.570 -0.011 0.000 2.304 249 I HA 0.288 4.460 4.170 0.004 0.000 0.291 249 I C -0.114 176.029 176.117 0.043 0.000 1.018 249 I CA -0.164 61.146 61.300 0.017 0.000 1.260 249 I CB 1.108 39.115 38.000 0.013 0.000 1.390 249 I HN 0.586 nan 8.210 nan 0.000 0.475 250 I N 6.204 126.805 120.570 0.053 0.000 2.460 250 I HA 0.480 4.652 4.170 0.004 0.000 0.277 250 I C 0.315 176.456 176.117 0.040 0.000 1.057 250 I CA -0.211 61.129 61.300 0.066 0.000 1.179 250 I CB 1.132 39.164 38.000 0.053 0.000 1.329 250 I HN 0.619 nan 8.210 nan 0.000 0.478 251 A N 4.148 127.000 122.820 0.052 0.000 2.387 251 A HA 0.453 4.775 4.320 0.004 0.000 0.298 251 A C 0.900 178.513 177.584 0.048 0.000 1.165 251 A CA -0.527 51.535 52.037 0.041 0.000 0.814 251 A CB 1.309 20.336 19.000 0.045 0.000 1.357 251 A HN 0.686 nan 8.150 nan 0.000 0.443 252 E N -0.793 119.431 120.200 0.041 0.000 2.265 252 E HA -0.074 4.278 4.350 0.004 0.000 0.196 252 E C -0.487 176.149 176.600 0.060 0.000 0.996 252 E CA 1.453 57.881 56.400 0.047 0.000 0.832 252 E CB 0.136 29.861 29.700 0.040 0.000 0.756 252 E HN 0.639 nan 8.360 nan 0.000 0.491 253 D N -2.268 118.169 120.400 0.062 0.000 2.951 253 D HA 0.031 4.673 4.640 0.004 0.000 0.262 253 D C -1.985 174.358 176.300 0.072 0.000 1.110 253 D CA -0.458 53.585 54.000 0.071 0.000 0.724 253 D CB 1.075 41.913 40.800 0.064 0.000 1.516 253 D HN -0.140 nan 8.370 nan 0.000 0.447 254 V N 2.814 122.780 119.914 0.088 0.000 2.376 254 V HA 0.418 4.540 4.120 0.004 0.000 0.287 254 V C 0.244 176.389 176.094 0.085 0.000 1.015 254 V CA -0.677 61.678 62.300 0.091 0.000 0.834 254 V CB 1.344 33.241 31.823 0.123 0.000 1.001 254 V HN 0.475 nan 8.190 nan 0.000 0.428 255 E N 2.633 122.872 120.200 0.064 0.000 2.374 255 E HA 0.312 4.664 4.350 0.004 0.000 0.260 255 E C 1.427 178.056 176.600 0.048 0.000 1.101 255 E CA 0.392 56.823 56.400 0.053 0.000 0.907 255 E CB 1.161 30.885 29.700 0.040 0.000 1.014 255 E HN 0.769 nan 8.360 nan 0.000 0.427 256 G N 2.038 110.862 108.800 0.039 0.000 2.853 256 G HA2 -0.455 3.507 3.960 0.004 0.000 0.234 256 G HA3 -0.455 3.507 3.960 0.004 0.000 0.234 256 G C 1.363 176.274 174.900 0.018 0.000 1.198 256 G CA 1.773 46.889 45.100 0.027 0.000 0.767 256 G HN 0.655 nan 8.290 nan 0.000 0.657 257 E N 0.712 120.920 120.200 0.014 0.000 2.058 257 E HA 0.006 4.358 4.350 0.004 0.000 0.194 257 E C 2.846 179.455 176.600 0.015 0.000 0.997 257 E CA 1.854 58.259 56.400 0.008 0.000 0.801 257 E CB -0.727 28.977 29.700 0.007 0.000 0.746 257 E HN 0.434 nan 8.360 nan 0.000 0.450 258 A N 0.313 123.150 122.820 0.029 0.000 1.883 258 A HA -0.180 4.142 4.320 0.004 0.000 0.217 258 A C 2.224 179.844 177.584 0.060 0.000 1.186 258 A CA 1.632 53.694 52.037 0.041 0.000 0.624 258 A CB -0.907 18.121 19.000 0.048 0.000 0.822 258 A HN 0.379 nan 8.150 nan 0.000 0.444 259 L N -0.268 120.997 121.223 0.070 0.000 2.042 259 L HA -0.112 4.230 4.340 0.004 0.000 0.210 259 L C 2.767 179.655 176.870 0.031 0.000 1.076 259 L CA 2.181 57.078 54.840 0.096 0.000 0.749 259 L CB -0.794 41.319 42.059 0.089 0.000 0.893 259 L HN 0.380 nan 8.230 nan 0.000 0.432 260 A N -1.599 121.214 122.820 -0.011 0.000 1.892 260 A HA -0.263 4.059 4.320 0.004 0.000 0.218 260 A C 2.280 179.837 177.584 -0.046 0.000 1.188 260 A CA 2.566 54.565 52.037 -0.062 0.000 0.631 260 A CB -1.324 17.643 19.000 -0.055 0.000 0.822 260 A HN 0.516 nan 8.150 nan 0.000 0.447 261 T N 0.606 115.156 114.554 -0.007 0.000 2.684 261 T HA -0.143 4.209 4.350 0.004 0.000 0.267 261 T C 1.821 176.539 174.700 0.030 0.000 1.036 261 T CA 1.565 63.668 62.100 0.005 0.000 1.148 261 T CB -0.463 68.415 68.868 0.018 0.000 0.863 261 T HN 0.380 nan 8.240 nan 0.000 0.436 262 L N 0.574 121.842 121.223 0.075 0.000 1.989 262 L HA -0.122 4.220 4.340 0.004 0.000 0.211 262 L C 2.724 179.686 176.870 0.153 0.000 1.071 262 L CA 1.104 56.032 54.840 0.147 0.000 0.749 262 L CB -0.877 41.338 42.059 0.260 0.000 0.890 262 L HN 0.146 nan 8.230 nan 0.000 0.431 263 V N -0.512 119.441 119.914 0.066 0.000 2.255 263 V HA -0.289 3.833 4.120 0.004 0.000 0.247 263 V C 2.459 178.521 176.094 -0.053 0.000 1.051 263 V CA 1.794 64.061 62.300 -0.056 0.000 1.018 263 V CB -0.386 31.259 31.823 -0.296 0.000 0.641 263 V HN 0.188 nan 8.190 nan 0.000 0.445 264 V N 0.429 120.296 119.914 -0.077 0.000 2.231 264 V HA -0.361 3.761 4.120 0.004 0.000 0.248 264 V C 2.109 178.192 176.094 -0.019 0.000 1.054 264 V CA 2.795 65.056 62.300 -0.065 0.000 1.015 264 V CB -1.046 30.740 31.823 -0.062 0.000 0.638 264 V HN 0.628 nan 8.190 nan 0.000 0.444 265 N N -0.038 118.666 118.700 0.006 0.000 2.166 265 N HA -0.179 4.563 4.740 0.004 0.000 0.186 265 N C 1.874 177.405 175.510 0.035 0.000 1.019 265 N CA 1.771 54.833 53.050 0.021 0.000 0.856 265 N CB -0.227 38.277 38.487 0.028 0.000 0.993 265 N HN 0.719 nan 8.380 nan 0.000 0.426 266 T N -1.359 113.232 114.554 0.062 0.000 2.995 266 T HA -0.041 4.311 4.350 0.004 0.000 0.269 266 T C 1.663 176.398 174.700 0.057 0.000 1.091 266 T CA 0.608 62.752 62.100 0.075 0.000 1.128 266 T CB -0.080 68.864 68.868 0.128 0.000 0.891 266 T HN 0.130 nan 8.240 nan 0.000 0.492 267 M N 0.217 119.840 119.600 0.039 0.000 2.562 267 M HA 0.240 4.723 4.480 0.004 0.000 0.257 267 M C 1.874 178.180 176.300 0.010 0.000 1.099 267 M CA 0.709 56.021 55.300 0.021 0.000 1.099 267 M CB 0.075 32.669 32.600 -0.010 0.000 1.427 267 M HN 0.129 nan 8.290 nan 0.000 0.489 268 R N -0.985 119.521 120.500 0.010 0.000 2.334 268 R HA 0.243 4.586 4.340 0.004 0.000 0.216 268 R C 1.188 177.494 176.300 0.011 0.000 0.905 268 R CA 0.562 56.665 56.100 0.006 0.000 1.064 268 R CB 0.386 30.686 30.300 0.001 0.000 1.046 268 R HN 0.539 nan 8.270 nan 0.000 0.508 269 G N 1.497 110.308 108.800 0.019 0.000 2.299 269 G HA2 -0.278 3.684 3.960 0.004 0.000 0.237 269 G HA3 -0.278 3.684 3.960 0.004 0.000 0.237 269 G C 0.287 175.201 174.900 0.024 0.000 1.027 269 G CA -0.321 44.792 45.100 0.020 0.000 0.619 269 G HN 0.232 nan 8.290 nan 0.000 0.513 270 I N 2.251 122.835 120.570 0.023 0.000 2.347 270 I HA 0.414 4.586 4.170 0.004 0.000 0.294 270 I C 0.793 176.930 176.117 0.033 0.000 1.090 270 I CA -0.383 60.932 61.300 0.024 0.000 1.314 270 I CB 0.677 38.688 38.000 0.019 0.000 1.423 270 I HN 0.231 nan 8.210 nan 0.000 0.503 271 V N 5.266 125.202 119.914 0.038 0.000 3.480 271 V HA -0.227 3.895 4.120 0.004 0.000 0.494 271 V C 0.122 176.248 176.094 0.053 0.000 0.682 271 V CA 0.359 62.687 62.300 0.047 0.000 2.039 271 V CB -0.992 30.858 31.823 0.044 0.000 2.474 271 V HN 0.810 nan 8.190 nan 0.000 0.505 272 K N 3.962 124.393 120.400 0.052 0.000 2.253 272 K HA 0.710 5.032 4.320 0.004 0.000 0.277 272 K C -0.365 176.257 176.600 0.037 0.000 1.053 272 K CA -0.511 55.807 56.287 0.051 0.000 0.892 272 K CB 1.829 34.353 32.500 0.040 0.000 1.102 272 K HN 0.516 nan 8.250 nan 0.000 0.469 273 V N 1.170 121.105 119.914 0.034 0.000 3.074 273 V HA 0.834 4.956 4.120 0.004 0.000 0.314 273 V C -0.800 175.141 176.094 -0.255 0.000 1.117 273 V CA -1.037 61.239 62.300 -0.040 0.000 1.014 273 V CB 1.936 33.770 31.823 0.019 0.000 1.057 273 V HN 0.850 nan 8.190 nan 0.000 0.438 274 A N 1.404 123.940 122.820 -0.474 0.000 2.540 274 A HA 0.949 5.271 4.320 0.004 0.000 0.297 274 A C -0.835 176.382 177.584 -0.612 0.000 1.056 274 A CA 0.024 51.421 52.037 -1.066 0.000 0.700 274 A CB 1.634 20.281 19.000 -0.589 0.000 1.280 274 A HN 1.776 nan 8.150 nan 0.000 0.398 275 A N 0.836 123.286 122.820 -0.615 0.000 2.413 275 A HA 0.965 5.287 4.320 0.004 0.000 0.307 275 A C -0.381 177.236 177.584 0.054 0.000 1.087 275 A CA -0.113 51.862 52.037 -0.104 0.000 0.750 275 A CB 1.564 20.597 19.000 0.055 0.000 1.296 275 A HN 2.417 nan 8.150 nan 0.000 0.423 276 V N -1.259 118.714 119.914 0.098 0.000 3.120 276 V HA 0.612 4.734 4.120 0.004 0.000 0.303 276 V C -0.690 175.499 176.094 0.159 0.000 1.238 276 V CA -1.224 61.164 62.300 0.145 0.000 1.008 276 V CB 1.455 33.362 31.823 0.140 0.000 1.064 276 V HN 0.906 nan 8.190 nan 0.000 0.434 277 K N 1.897 122.392 120.400 0.159 0.000 2.219 277 K HA 0.671 4.994 4.320 0.004 0.000 0.258 277 K C 0.453 177.148 176.600 0.158 0.000 1.008 277 K CA 0.311 56.680 56.287 0.138 0.000 0.928 277 K CB 1.158 33.730 32.500 0.120 0.000 0.983 277 K HN 1.162 nan 8.250 nan 0.000 0.484 278 A N 3.629 126.499 122.820 0.083 0.000 2.407 278 A HA 0.217 4.539 4.320 0.004 0.000 0.248 278 A C -2.048 175.544 177.584 0.013 0.000 1.082 278 A CA -1.187 50.848 52.037 -0.002 0.000 0.785 278 A CB -0.347 18.637 19.000 -0.027 0.000 1.020 278 A HN 0.468 nan 8.150 nan 0.000 0.489 279 P HA 0.327 nan 4.420 nan 0.000 0.269 279 P C 0.731 178.045 177.300 0.024 0.000 1.209 279 P CA 1.475 64.568 63.100 -0.012 0.000 0.776 279 P CB 0.506 32.075 31.700 -0.220 0.000 0.876 280 G N 2.263 111.130 108.800 0.112 0.000 2.692 280 G HA2 -0.095 3.867 3.960 0.004 0.000 0.248 280 G HA3 -0.095 3.867 3.960 0.004 0.000 0.248 280 G C -0.678 174.363 174.900 0.235 0.000 1.340 280 G CA 0.150 45.346 45.100 0.159 0.000 0.896 280 G HN 0.760 nan 8.290 nan 0.000 0.570 281 F N -2.683 117.281 119.950 0.024 0.000 2.692 281 F HA 0.828 5.357 4.527 0.003 0.000 0.320 281 F C 1.103 176.917 175.800 0.023 0.000 1.123 281 F CA 0.247 58.261 58.000 0.023 0.000 0.961 281 F CB 0.852 39.870 39.000 0.030 0.000 1.383 281 F HN 2.437 nan 8.300 nan 0.000 0.483 282 G N 1.124 109.919 108.800 -0.008 0.000 2.583 282 G HA2 -0.297 3.665 3.960 0.004 0.000 0.292 282 G HA3 -0.297 3.665 3.960 0.004 0.000 0.292 282 G C 0.266 175.088 174.900 -0.130 0.000 1.203 282 G CA 0.693 45.721 45.100 -0.120 0.000 0.987 282 G HN 0.858 nan 8.290 nan 0.000 0.554 283 D N 1.016 121.317 120.400 -0.164 0.000 2.216 283 D HA -0.012 4.630 4.640 0.004 0.000 0.208 283 D C 2.482 178.705 176.300 -0.129 0.000 0.960 283 D CA 1.218 55.152 54.000 -0.110 0.000 0.861 283 D CB -0.190 40.561 40.800 -0.081 0.000 0.985 283 D HN 0.689 nan 8.370 nan 0.000 0.493 284 R N 1.133 121.520 120.500 -0.189 0.000 2.328 284 R HA 0.026 4.368 4.340 0.004 0.000 0.207 284 R C 1.999 178.216 176.300 -0.138 0.000 1.056 284 R CA 0.598 56.600 56.100 -0.164 0.000 1.016 284 R CB -0.213 29.970 30.300 -0.195 0.000 0.872 284 R HN 0.056 nan 8.270 nan 0.000 0.471 285 R N 1.704 122.125 120.500 -0.132 0.000 2.066 285 R HA 0.011 4.353 4.340 0.004 0.000 0.224 285 R C 1.444 177.698 176.300 -0.077 0.000 1.122 285 R CA 1.078 57.127 56.100 -0.085 0.000 0.974 285 R CB 0.041 30.317 30.300 -0.040 0.000 0.871 285 R HN 0.183 nan 8.270 nan 0.000 0.435 286 K N 0.281 120.641 120.400 -0.065 0.000 2.152 286 K HA -0.098 4.224 4.320 0.004 0.000 0.206 286 K C 2.030 178.593 176.600 -0.062 0.000 1.048 286 K CA 1.405 57.659 56.287 -0.054 0.000 0.933 286 K CB -0.083 32.392 32.500 -0.042 0.000 0.721 286 K HN 0.227 nan 8.250 nan 0.000 0.447 287 A N 1.382 124.160 122.820 -0.071 0.000 1.854 287 A HA -0.124 4.198 4.320 0.004 0.000 0.214 287 A C 2.149 179.686 177.584 -0.079 0.000 1.192 287 A CA 1.304 53.300 52.037 -0.069 0.000 0.611 287 A CB -0.424 18.533 19.000 -0.072 0.000 0.832 287 A HN 0.140 nan 8.150 nan 0.000 0.442 288 M N -0.678 118.864 119.600 -0.096 0.000 2.149 288 M HA -0.097 4.385 4.480 0.004 0.000 0.261 288 M C 2.200 178.414 176.300 -0.144 0.000 1.064 288 M CA 1.234 56.462 55.300 -0.120 0.000 1.102 288 M CB -0.465 32.051 32.600 -0.139 0.000 1.369 288 M HN 0.418 nan 8.290 nan 0.000 0.408 289 L N 0.070 121.214 121.223 -0.131 0.000 2.083 289 L HA -0.262 4.080 4.340 0.004 0.000 0.209 289 L C 2.644 179.459 176.870 -0.091 0.000 1.083 289 L CA 1.407 56.172 54.840 -0.125 0.000 0.752 289 L CB -0.261 41.745 42.059 -0.088 0.000 0.899 289 L HN 0.336 nan 8.230 nan 0.000 0.433 290 Q N 0.068 119.825 119.800 -0.072 0.000 2.083 290 Q HA -0.200 4.142 4.340 0.004 0.000 0.198 290 Q C 1.666 177.635 176.000 -0.050 0.000 0.969 290 Q CA 1.783 57.555 55.803 -0.052 0.000 0.838 290 Q CB -0.107 28.605 28.738 -0.043 0.000 0.900 290 Q HN 0.408 nan 8.270 nan 0.000 0.436 291 D N 0.129 120.493 120.400 -0.061 0.000 2.116 291 D HA -0.190 4.452 4.640 0.004 0.000 0.193 291 D C 1.880 178.153 176.300 -0.045 0.000 0.998 291 D CA 1.622 55.592 54.000 -0.051 0.000 0.836 291 D CB -0.305 40.461 40.800 -0.057 0.000 0.951 291 D HN 0.388 nan 8.370 nan 0.000 0.449 292 I N 1.129 121.657 120.570 -0.070 0.000 2.264 292 I HA -0.275 3.897 4.170 0.004 0.000 0.248 292 I C 2.515 178.618 176.117 -0.024 0.000 1.111 292 I CA 1.039 62.306 61.300 -0.054 0.000 1.382 292 I CB -0.337 37.598 38.000 -0.108 0.000 1.060 292 I HN -0.067 nan 8.210 nan 0.000 0.418 293 A N 0.738 123.540 122.820 -0.030 0.000 1.865 293 A HA -0.217 4.105 4.320 0.004 0.000 0.217 293 A C 2.417 179.998 177.584 -0.004 0.000 1.191 293 A CA 2.616 54.645 52.037 -0.013 0.000 0.623 293 A CB -1.176 17.812 19.000 -0.018 0.000 0.826 293 A HN 0.385 nan 8.150 nan 0.000 0.444 294 T N 0.391 114.938 114.554 -0.010 0.000 2.746 294 T HA -0.105 4.247 4.350 0.004 0.000 0.267 294 T C 1.834 176.534 174.700 0.000 0.000 1.039 294 T CA 1.237 63.333 62.100 -0.006 0.000 1.142 294 T CB -0.301 68.561 68.868 -0.011 0.000 0.866 294 T HN 0.294 nan 8.240 nan 0.000 0.444 295 L N 2.018 123.240 121.223 -0.000 0.000 2.083 295 L HA -0.056 4.286 4.340 0.004 0.000 0.209 295 L C 2.173 179.051 176.870 0.015 0.000 1.083 295 L CA 2.210 57.054 54.840 0.007 0.000 0.752 295 L CB -1.248 40.817 42.059 0.010 0.000 0.899 295 L HN 0.451 nan 8.230 nan 0.000 0.433 296 T N -4.292 110.273 114.554 0.019 0.000 3.105 296 T HA 0.295 4.648 4.350 0.004 0.000 0.253 296 T C 1.229 175.948 174.700 0.032 0.000 1.047 296 T CA 0.323 62.440 62.100 0.028 0.000 0.944 296 T CB 0.012 68.903 68.868 0.039 0.000 1.016 296 T HN 0.511 nan 8.240 nan 0.000 0.544 297 G N 0.520 109.334 108.800 0.024 0.000 2.249 297 G HA2 -0.009 3.953 3.960 0.004 0.000 0.273 297 G HA3 -0.009 3.953 3.960 0.004 0.000 0.273 297 G C 0.349 175.269 174.900 0.032 0.000 1.036 297 G CA -0.145 44.970 45.100 0.026 0.000 0.824 297 G HN 1.055 nan 8.290 nan 0.000 0.504 298 G N -1.721 107.096 108.800 0.028 0.000 2.552 298 G HA2 0.736 4.698 3.960 0.004 0.000 0.324 298 G HA3 0.736 4.698 3.960 0.004 0.000 0.324 298 G C -0.416 174.490 174.900 0.010 0.000 1.217 298 G CA 0.127 45.243 45.100 0.027 0.000 0.989 298 G HN 0.579 nan 8.290 nan 0.000 0.490 299 T N 0.520 115.076 114.554 0.004 0.000 2.786 299 T HA 0.404 4.756 4.350 0.004 0.000 0.283 299 T C 0.176 174.870 174.700 -0.009 0.000 0.992 299 T CA -0.266 61.831 62.100 -0.005 0.000 0.954 299 T CB 1.539 70.403 68.868 -0.008 0.000 0.934 299 T HN 0.339 nan 8.240 nan 0.000 0.440 300 V N 4.850 124.756 119.914 -0.013 0.000 2.655 300 V HA 0.194 4.316 4.120 0.004 0.000 0.300 300 V C 0.415 176.501 176.094 -0.013 0.000 1.044 300 V CA -0.075 62.216 62.300 -0.016 0.000 1.095 300 V CB 0.266 32.076 31.823 -0.022 0.000 0.952 300 V HN 0.772 nan 8.190 nan 0.000 0.485 301 I N 5.249 125.812 120.570 -0.012 0.000 2.347 301 I HA 0.282 4.454 4.170 0.004 0.000 0.283 301 I C 0.279 176.392 176.117 -0.007 0.000 1.058 301 I CA 0.094 61.388 61.300 -0.010 0.000 1.202 301 I CB 0.933 38.927 38.000 -0.010 0.000 1.386 301 I HN 0.726 nan 8.210 nan 0.000 0.475 302 S N 3.043 118.739 115.700 -0.008 0.000 2.501 302 S HA 0.407 4.879 4.470 0.004 0.000 0.301 302 S C 0.588 175.186 174.600 -0.004 0.000 1.096 302 S CA -0.833 57.364 58.200 -0.005 0.000 1.063 302 S CB 2.210 65.406 63.200 -0.008 0.000 1.042 302 S HN 0.562 nan 8.310 nan 0.000 0.494 303 E N 1.495 121.694 120.200 -0.001 0.000 2.150 303 E HA -0.145 4.207 4.350 0.004 0.000 0.193 303 E C 1.473 178.073 176.600 -0.000 0.000 0.985 303 E CA 1.081 57.481 56.400 0.000 0.000 0.814 303 E CB -0.072 29.630 29.700 0.003 0.000 0.752 303 E HN 0.801 nan 8.360 nan 0.000 0.466 304 E N 0.924 121.124 120.200 -0.001 0.000 2.048 304 E HA -0.219 4.133 4.350 0.004 0.000 0.202 304 E C 2.013 178.612 176.600 -0.003 0.000 1.021 304 E CA 1.175 57.574 56.400 -0.001 0.000 0.825 304 E CB -0.241 29.458 29.700 -0.002 0.000 0.756 304 E HN 0.304 nan 8.360 nan 0.000 0.454 305 I N -0.024 120.544 120.570 -0.004 0.000 3.083 305 I HA -0.071 4.102 4.170 0.004 0.000 0.273 305 I C 1.339 177.454 176.117 -0.004 0.000 1.297 305 I CA 0.711 62.008 61.300 -0.005 0.000 1.452 305 I CB -0.318 37.678 38.000 -0.007 0.000 1.078 305 I HN 0.344 nan 8.210 nan 0.000 0.484 306 G N 1.074 109.872 108.800 -0.003 0.000 2.131 306 G HA2 -0.252 3.710 3.960 0.004 0.000 0.223 306 G HA3 -0.252 3.710 3.960 0.004 0.000 0.223 306 G C 0.224 175.121 174.900 -0.004 0.000 0.990 306 G CA -0.348 44.750 45.100 -0.003 0.000 0.671 306 G HN 0.244 nan 8.290 nan 0.000 0.521 307 M N 0.239 119.836 119.600 -0.005 0.000 2.255 307 M HA 0.519 5.001 4.480 0.004 0.000 0.336 307 M C 0.422 176.719 176.300 -0.006 0.000 1.135 307 M CA 0.273 55.569 55.300 -0.007 0.000 1.145 307 M CB 0.819 33.414 32.600 -0.008 0.000 1.473 307 M HN 0.241 nan 8.290 nan 0.000 0.462 308 E N 1.294 121.490 120.200 -0.007 0.000 2.256 308 E HA 0.299 4.651 4.350 0.004 0.000 0.267 308 E C 0.133 176.727 176.600 -0.009 0.000 0.892 308 E CA -0.547 55.849 56.400 -0.006 0.000 0.775 308 E CB 2.232 31.929 29.700 -0.006 0.000 1.207 308 E HN 0.633 nan 8.360 nan 0.000 0.420 309 L N 1.480 122.699 121.223 -0.007 0.000 2.093 309 L HA -0.171 4.171 4.340 0.004 0.000 0.208 309 L C 1.663 178.524 176.870 -0.014 0.000 1.085 309 L CA 1.248 56.082 54.840 -0.010 0.000 0.755 309 L CB -0.193 41.863 42.059 -0.005 0.000 0.904 309 L HN 0.563 nan 8.230 nan 0.000 0.435 310 E N 0.413 120.606 120.200 -0.011 0.000 2.160 310 E HA -0.189 4.163 4.350 0.004 0.000 0.195 310 E C 1.441 178.030 176.600 -0.018 0.000 0.991 310 E CA 1.020 57.412 56.400 -0.013 0.000 0.810 310 E CB -0.056 29.638 29.700 -0.009 0.000 0.742 310 E HN 0.349 nan 8.360 nan 0.000 0.466 311 K N 0.241 120.631 120.400 -0.017 0.000 2.469 311 K HA 0.321 4.643 4.320 0.004 0.000 0.201 311 K C -0.162 176.422 176.600 -0.026 0.000 1.028 311 K CA -0.058 56.217 56.287 -0.020 0.000 1.170 311 K CB 0.831 33.322 32.500 -0.015 0.000 0.874 311 K HN 0.001 nan 8.250 nan 0.000 0.507 312 A N 1.896 124.697 122.820 -0.032 0.000 2.301 312 A HA 0.299 4.621 4.320 0.004 0.000 0.298 312 A C 0.423 177.970 177.584 -0.061 0.000 1.185 312 A CA -0.407 51.604 52.037 -0.042 0.000 0.830 312 A CB 0.345 19.320 19.000 -0.041 0.000 1.112 312 A HN 0.243 nan 8.150 nan 0.000 0.508 313 T N 0.079 114.591 114.554 -0.070 0.000 2.949 313 T HA 0.512 4.864 4.350 0.004 0.000 0.287 313 T C 1.157 175.768 174.700 -0.148 0.000 1.034 313 T CA -0.762 61.281 62.100 -0.095 0.000 1.018 313 T CB 0.578 69.404 68.868 -0.069 0.000 1.135 313 T HN 0.354 nan 8.240 nan 0.000 0.532 314 L N -0.003 121.094 121.223 -0.210 0.000 2.129 314 L HA -0.104 4.238 4.340 0.004 0.000 0.212 314 L C 2.873 179.613 176.870 -0.217 0.000 1.087 314 L CA 1.756 56.374 54.840 -0.370 0.000 0.757 314 L CB -0.556 41.256 42.059 -0.412 0.000 0.896 314 L HN 0.875 nan 8.230 nan 0.000 0.434 315 E N -0.063 120.075 120.200 -0.103 0.000 2.338 315 E HA -0.208 4.144 4.350 0.004 0.000 0.197 315 E C 1.333 177.917 176.600 -0.027 0.000 1.007 315 E CA 0.812 57.191 56.400 -0.036 0.000 0.849 315 E CB 0.195 29.883 29.700 -0.022 0.000 0.774 315 E HN 0.476 nan 8.360 nan 0.000 0.506 316 D N -0.126 120.243 120.400 -0.051 0.000 2.289 316 D HA -0.036 4.607 4.640 0.004 0.000 0.207 316 D C 0.104 176.392 176.300 -0.021 0.000 0.966 316 D CA 0.224 54.205 54.000 -0.032 0.000 0.868 316 D CB 0.245 41.021 40.800 -0.040 0.000 0.943 316 D HN 0.120 nan 8.370 nan 0.000 0.514 317 L N 0.966 122.163 121.223 -0.043 0.000 2.439 317 L HA 0.264 4.607 4.340 0.004 0.000 0.269 317 L C 1.510 178.444 176.870 0.106 0.000 1.179 317 L CA 0.067 54.913 54.840 0.010 0.000 0.828 317 L CB 0.642 42.654 42.059 -0.078 0.000 1.106 317 L HN -0.153 nan 8.230 nan 0.000 0.467 318 G N 1.261 110.132 108.800 0.118 0.000 2.535 318 G HA2 0.486 4.449 3.960 0.004 0.000 0.282 318 G HA3 0.486 4.449 3.960 0.004 0.000 0.282 318 G C -0.903 174.099 174.900 0.169 0.000 1.350 318 G CA -0.165 45.003 45.100 0.113 0.000 1.039 318 G HN 0.566 nan 8.290 nan 0.000 0.509 319 Q N -2.480 117.376 119.800 0.093 0.000 2.503 319 Q HA 0.545 4.887 4.340 0.004 0.000 0.268 319 Q C -1.290 174.712 176.000 0.003 0.000 0.982 319 Q CA -0.525 55.301 55.803 0.039 0.000 0.907 319 Q CB 1.997 30.753 28.738 0.030 0.000 1.467 319 Q HN 1.099 nan 8.270 nan 0.000 0.394 320 A N 2.003 124.804 122.820 -0.031 0.000 2.606 320 A HA 0.471 4.793 4.320 0.004 0.000 0.293 320 A C -0.749 176.806 177.584 -0.047 0.000 1.082 320 A CA -0.625 51.398 52.037 -0.023 0.000 0.685 320 A CB 1.552 20.553 19.000 0.002 0.000 1.284 320 A HN 0.767 nan 8.150 nan 0.000 0.408 321 K N -0.482 119.896 120.400 -0.036 0.000 2.228 321 K HA 0.056 4.378 4.320 0.004 0.000 0.202 321 K C 0.644 177.222 176.600 -0.038 0.000 1.051 321 K CA 1.142 57.404 56.287 -0.043 0.000 0.960 321 K CB 0.201 32.682 32.500 -0.031 0.000 0.743 321 K HN 0.541 nan 8.250 nan 0.000 0.458 322 R N 0.106 120.590 120.500 -0.026 0.000 2.633 322 R HA 0.156 4.499 4.340 0.004 0.000 0.255 322 R C -1.960 174.333 176.300 -0.012 0.000 1.106 322 R CA -0.553 55.534 56.100 -0.021 0.000 0.959 322 R CB 1.662 31.951 30.300 -0.018 0.000 1.259 322 R HN -0.049 nan 8.270 nan 0.000 0.453 323 V N 0.774 120.682 119.914 -0.011 0.000 2.735 323 V HA 0.856 4.978 4.120 0.004 0.000 0.310 323 V C -1.329 174.757 176.094 -0.014 0.000 1.061 323 V CA -0.618 61.676 62.300 -0.009 0.000 0.913 323 V CB 2.159 33.982 31.823 -0.000 0.000 1.005 323 V HN 0.435 nan 8.190 nan 0.000 0.428 324 V N 5.834 125.733 119.914 -0.025 0.000 2.483 324 V HA 0.547 4.669 4.120 0.004 0.000 0.297 324 V C -0.251 175.822 176.094 -0.036 0.000 1.027 324 V CA -0.284 62.006 62.300 -0.018 0.000 0.855 324 V CB 1.552 33.366 31.823 -0.014 0.000 0.995 324 V HN 0.859 nan 8.190 nan 0.000 0.424 325 I N 4.551 125.124 120.570 0.004 0.000 2.412 325 I HA 0.496 4.668 4.170 0.004 0.000 0.296 325 I C 0.123 176.273 176.117 0.056 0.000 0.987 325 I CA -0.382 60.922 61.300 0.006 0.000 1.180 325 I CB 1.684 39.729 38.000 0.075 0.000 1.340 325 I HN 0.514 nan 8.210 nan 0.000 0.455 326 N N 3.704 122.359 118.700 -0.075 0.000 2.671 326 N HA 0.232 4.974 4.740 0.004 0.000 0.303 326 N C 0.724 175.941 175.510 -0.490 0.000 1.277 326 N CA -0.549 52.430 53.050 -0.119 0.000 0.933 326 N CB 1.432 39.845 38.487 -0.123 0.000 1.190 326 N HN 0.536 nan 8.380 nan 0.000 0.600 327 K N -0.127 120.024 120.400 -0.415 0.000 2.209 327 K HA -0.133 4.189 4.320 0.004 0.000 0.204 327 K C -0.629 175.644 176.600 -0.545 0.000 1.048 327 K CA 1.819 57.729 56.287 -0.627 0.000 0.940 327 K CB 0.020 32.413 32.500 -0.179 0.000 0.729 327 K HN 0.616 nan 8.250 nan 0.000 0.451 328 D N -1.478 118.715 120.400 -0.345 0.000 3.120 328 D HA 0.103 4.745 4.640 0.004 0.000 0.331 328 D C -0.854 175.338 176.300 -0.181 0.000 1.595 328 D CA -0.494 53.367 54.000 -0.231 0.000 0.771 328 D CB 0.505 41.220 40.800 -0.142 0.000 1.274 328 D HN -0.118 nan 8.370 nan 0.000 0.503 329 T N -0.405 114.016 114.554 -0.222 0.000 2.982 329 T HA 0.622 4.974 4.350 0.004 0.000 0.321 329 T C -1.468 173.048 174.700 -0.307 0.000 1.229 329 T CA -0.331 61.633 62.100 -0.227 0.000 1.044 329 T CB 2.005 70.786 68.868 -0.146 0.000 1.184 329 T HN -0.031 nan 8.240 nan 0.000 0.477 330 T N 2.146 116.386 114.554 -0.523 0.000 2.879 330 T HA 0.632 4.984 4.350 0.004 0.000 0.290 330 T C -0.778 173.597 174.700 -0.542 0.000 0.993 330 T CA -0.547 61.186 62.100 -0.611 0.000 0.975 330 T CB 1.609 69.868 68.868 -1.015 0.000 0.981 330 T HN 0.597 nan 8.240 nan 0.000 0.439 331 T N 3.711 118.119 114.554 -0.244 0.000 2.840 331 T HA 0.636 4.989 4.350 0.004 0.000 0.287 331 T C -0.624 174.059 174.700 -0.030 0.000 0.991 331 T CA -0.669 61.366 62.100 -0.109 0.000 0.964 331 T CB 0.175 69.001 68.868 -0.071 0.000 0.954 331 T HN 0.492 nan 8.240 nan 0.000 0.438 332 I N 6.283 126.875 120.570 0.037 0.000 2.325 332 I HA 0.413 4.585 4.170 0.004 0.000 0.291 332 I C -0.150 175.986 176.117 0.031 0.000 1.019 332 I CA -0.714 60.618 61.300 0.053 0.000 1.302 332 I CB 1.121 39.185 38.000 0.107 0.000 1.401 332 I HN 0.557 nan 8.210 nan 0.000 0.485 333 I N 5.977 126.556 120.570 0.013 0.000 2.362 333 I HA 0.253 4.425 4.170 0.004 0.000 0.289 333 I C -0.430 175.688 176.117 0.001 0.000 0.994 333 I CA -0.438 60.864 61.300 0.005 0.000 1.158 333 I CB 1.153 39.150 38.000 -0.005 0.000 1.315 333 I HN 0.561 nan 8.210 nan 0.000 0.451 334 D N 5.032 125.434 120.400 0.002 0.000 3.437 334 D HA -0.109 4.533 4.640 0.004 0.000 0.243 334 D C 0.129 176.429 176.300 0.000 0.000 1.104 334 D CA 0.804 54.803 54.000 -0.001 0.000 1.009 334 D CB -0.193 40.602 40.800 -0.008 0.000 0.937 334 D HN 0.838 nan 8.370 nan 0.000 0.417 335 G N 0.410 109.214 108.800 0.007 0.000 2.467 335 G HA2 0.397 4.359 3.960 0.004 0.000 0.257 335 G HA3 0.397 4.359 3.960 0.004 0.000 0.257 335 G C 1.421 176.325 174.900 0.006 0.000 1.227 335 G CA -0.327 44.779 45.100 0.011 0.000 0.835 335 G HN 0.275 nan 8.290 nan 0.000 0.556 336 V N 2.280 122.198 119.914 0.008 0.000 2.871 336 V HA 0.035 4.157 4.120 0.004 0.000 0.256 336 V C 2.229 178.330 176.094 0.011 0.000 1.082 336 V CA 0.927 63.231 62.300 0.008 0.000 1.105 336 V CB -1.146 30.684 31.823 0.012 0.000 0.713 336 V HN 0.881 nan 8.190 nan 0.000 0.473 337 G N 1.400 110.208 108.800 0.014 0.000 2.238 337 G HA2 -0.063 3.899 3.960 0.004 0.000 0.234 337 G HA3 -0.063 3.899 3.960 0.004 0.000 0.234 337 G C 0.001 174.906 174.900 0.007 0.000 1.181 337 G CA -0.103 45.003 45.100 0.011 0.000 0.871 337 G HN 0.316 nan 8.290 nan 0.000 0.490 338 E N 1.658 121.862 120.200 0.007 0.000 2.376 338 E HA 0.012 4.364 4.350 0.004 0.000 0.266 338 E C 1.439 178.040 176.600 0.002 0.000 1.009 338 E CA -0.222 56.181 56.400 0.004 0.000 0.902 338 E CB 0.942 30.644 29.700 0.004 0.000 0.972 338 E HN 0.625 nan 8.360 nan 0.000 0.439 339 E N 2.060 122.261 120.200 0.001 0.000 2.160 339 E HA -0.224 4.128 4.350 0.004 0.000 0.195 339 E C 1.579 178.179 176.600 -0.001 0.000 0.991 339 E CA 1.205 57.605 56.400 0.000 0.000 0.810 339 E CB 0.111 29.811 29.700 -0.000 0.000 0.742 339 E HN 0.549 nan 8.360 nan 0.000 0.466 340 A N 1.460 124.280 122.820 -0.001 0.000 1.877 340 A HA -0.099 4.223 4.320 0.004 0.000 0.216 340 A C 2.414 179.997 177.584 -0.002 0.000 1.186 340 A CA 1.928 53.964 52.037 -0.001 0.000 0.620 340 A CB -0.514 18.486 19.000 -0.001 0.000 0.822 340 A HN 0.287 nan 8.150 nan 0.000 0.443 341 A N -0.254 122.565 122.820 -0.002 0.000 1.898 341 A HA 0.004 4.326 4.320 0.004 0.000 0.216 341 A C 2.146 179.728 177.584 -0.004 0.000 1.181 341 A CA 1.371 53.407 52.037 -0.003 0.000 0.620 341 A CB -0.562 18.437 19.000 -0.001 0.000 0.819 341 A HN 0.480 nan 8.150 nan 0.000 0.442 342 I N -0.921 119.647 120.570 -0.003 0.000 2.113 342 I HA -0.274 3.898 4.170 0.004 0.000 0.238 342 I C 2.783 178.897 176.117 -0.005 0.000 1.070 342 I CA 1.827 63.125 61.300 -0.004 0.000 1.332 342 I CB -0.349 37.650 38.000 -0.001 0.000 1.044 342 I HN 0.331 nan 8.210 nan 0.000 0.402 343 Q N 1.237 121.034 119.800 -0.004 0.000 2.181 343 Q HA -0.140 4.202 4.340 0.004 0.000 0.205 343 Q C 2.019 178.015 176.000 -0.006 0.000 0.980 343 Q CA 2.014 57.814 55.803 -0.005 0.000 0.862 343 Q CB -0.746 27.990 28.738 -0.004 0.000 0.905 343 Q HN 0.519 nan 8.270 nan 0.000 0.429 344 G N -0.277 108.519 108.800 -0.006 0.000 2.408 344 G HA2 -0.286 3.676 3.960 0.004 0.000 0.217 344 G HA3 -0.286 3.676 3.960 0.004 0.000 0.217 344 G C 1.552 176.447 174.900 -0.009 0.000 1.150 344 G CA 0.764 45.859 45.100 -0.007 0.000 0.776 344 G HN 0.351 nan 8.290 nan 0.000 0.542 345 R N 0.419 120.913 120.500 -0.010 0.000 2.091 345 R HA -0.043 4.299 4.340 0.004 0.000 0.238 345 R C 2.529 178.820 176.300 -0.015 0.000 1.136 345 R CA 1.646 57.738 56.100 -0.013 0.000 0.959 345 R CB -0.930 29.362 30.300 -0.014 0.000 0.856 345 R HN 0.195 nan 8.270 nan 0.000 0.437 346 V N 0.954 120.861 119.914 -0.013 0.000 2.392 346 V HA -0.246 3.876 4.120 0.004 0.000 0.249 346 V C 2.394 178.480 176.094 -0.014 0.000 1.059 346 V CA 1.937 64.228 62.300 -0.013 0.000 1.051 346 V CB -1.049 30.768 31.823 -0.010 0.000 0.658 346 V HN 0.572 nan 8.190 nan 0.000 0.455 347 A N -0.602 122.211 122.820 -0.012 0.000 1.877 347 A HA -0.302 4.020 4.320 0.004 0.000 0.216 347 A C 2.190 179.766 177.584 -0.013 0.000 1.186 347 A CA 2.032 54.062 52.037 -0.011 0.000 0.620 347 A CB -0.519 18.476 19.000 -0.009 0.000 0.822 347 A HN 0.626 nan 8.150 nan 0.000 0.443 348 Q N -0.502 119.289 119.800 -0.014 0.000 2.096 348 Q HA -0.143 4.200 4.340 0.004 0.000 0.204 348 Q C 2.013 178.001 176.000 -0.019 0.000 0.982 348 Q CA 1.684 57.478 55.803 -0.016 0.000 0.850 348 Q CB -0.389 28.339 28.738 -0.017 0.000 0.901 348 Q HN 0.769 nan 8.270 nan 0.000 0.422 349 I N 0.049 120.606 120.570 -0.022 0.000 2.394 349 I HA -0.212 3.960 4.170 0.004 0.000 0.251 349 I C 2.234 178.336 176.117 -0.025 0.000 1.136 349 I CA 0.881 62.165 61.300 -0.026 0.000 1.425 349 I CB -0.198 37.784 38.000 -0.030 0.000 1.079 349 I HN 0.105 nan 8.210 nan 0.000 0.425 350 R N 0.347 120.835 120.500 -0.020 0.000 2.189 350 R HA -0.089 4.253 4.340 0.004 0.000 0.218 350 R C 2.227 178.518 176.300 -0.016 0.000 1.074 350 R CA 0.854 56.944 56.100 -0.017 0.000 0.991 350 R CB -0.017 30.274 30.300 -0.014 0.000 0.883 350 R HN 0.465 nan 8.270 nan 0.000 0.457 351 Q N -0.291 119.500 119.800 -0.015 0.000 2.187 351 Q HA -0.084 4.258 4.340 0.004 0.000 0.199 351 Q C 1.917 177.908 176.000 -0.015 0.000 0.957 351 Q CA 0.692 56.487 55.803 -0.013 0.000 0.857 351 Q CB 0.290 29.021 28.738 -0.012 0.000 0.929 351 Q HN 0.334 nan 8.270 nan 0.000 0.453 352 Q N 0.560 120.348 119.800 -0.019 0.000 2.096 352 Q HA -0.163 4.179 4.340 0.004 0.000 0.204 352 Q C 2.093 178.080 176.000 -0.022 0.000 0.982 352 Q CA 1.166 56.956 55.803 -0.022 0.000 0.850 352 Q CB -0.250 28.471 28.738 -0.029 0.000 0.901 352 Q HN 0.484 nan 8.270 nan 0.000 0.422 353 I N 1.073 121.629 120.570 -0.023 0.000 2.361 353 I HA -0.233 3.939 4.170 0.004 0.000 0.251 353 I C 2.152 178.261 176.117 -0.015 0.000 1.133 353 I CA 0.866 62.152 61.300 -0.023 0.000 1.413 353 I CB -0.240 37.746 38.000 -0.023 0.000 1.073 353 I HN 0.141 nan 8.210 nan 0.000 0.424 354 E N 1.261 121.453 120.200 -0.012 0.000 2.016 354 E HA -0.175 4.177 4.350 0.004 0.000 0.190 354 E C 1.793 178.389 176.600 -0.007 0.000 0.985 354 E CA 1.137 57.532 56.400 -0.008 0.000 0.802 354 E CB -0.424 29.272 29.700 -0.008 0.000 0.762 354 E HN 0.566 nan 8.360 nan 0.000 0.448 355 E N 1.210 121.405 120.200 -0.008 0.000 2.515 355 E HA 0.070 4.422 4.350 0.004 0.000 0.201 355 E C 0.240 176.838 176.600 -0.004 0.000 1.071 355 E CA 0.049 56.446 56.400 -0.006 0.000 0.880 355 E CB -0.033 29.663 29.700 -0.007 0.000 0.828 355 E HN 0.087 nan 8.360 nan 0.000 0.540 356 A N 1.814 124.630 122.820 -0.006 0.000 2.484 356 A HA 0.063 4.385 4.320 0.004 0.000 0.268 356 A C 1.037 178.624 177.584 0.004 0.000 1.114 356 A CA 0.060 52.095 52.037 -0.004 0.000 0.780 356 A CB -0.130 18.864 19.000 -0.010 0.000 1.061 356 A HN 0.194 nan 8.150 nan 0.000 0.505 357 T N -0.309 114.252 114.554 0.010 0.000 3.264 357 T HA 0.486 4.838 4.350 0.004 0.000 0.257 357 T C 0.170 174.885 174.700 0.025 0.000 0.976 357 T CA 0.233 62.342 62.100 0.015 0.000 0.908 357 T CB -0.597 68.279 68.868 0.013 0.000 1.082 357 T HN 1.112 nan 8.240 nan 0.000 0.567 358 S N -0.889 114.829 115.700 0.030 0.000 2.578 358 S HA 0.328 4.800 4.470 0.004 0.000 0.272 358 S C -0.630 174.000 174.600 0.051 0.000 1.145 358 S CA -0.623 57.607 58.200 0.051 0.000 0.835 358 S CB 1.307 64.556 63.200 0.081 0.000 1.104 358 S HN 0.078 nan 8.310 nan 0.000 0.458 359 D N 0.993 121.434 120.400 0.069 0.000 2.162 359 D HA -0.003 4.639 4.640 0.004 0.000 0.205 359 D C 1.384 177.731 176.300 0.079 0.000 0.964 359 D CA 1.148 55.184 54.000 0.061 0.000 0.847 359 D CB -0.249 40.589 40.800 0.064 0.000 0.988 359 D HN 0.608 nan 8.370 nan 0.000 0.480 360 Y N 2.552 122.854 120.300 0.003 0.000 2.070 360 Y HA -0.234 4.318 4.550 0.004 0.000 0.280 360 Y C 1.515 177.414 175.900 -0.003 0.000 1.148 360 Y CA 1.996 60.099 58.100 0.004 0.000 1.125 360 Y CB -0.470 37.994 38.460 0.007 0.000 0.975 360 Y HN -0.163 nan 8.280 nan 0.000 0.492 361 D N -0.418 119.979 120.400 -0.004 0.000 2.228 361 D HA -0.188 4.454 4.640 0.004 0.000 0.203 361 D C 2.194 178.415 176.300 -0.132 0.000 0.988 361 D CA 1.514 55.452 54.000 -0.103 0.000 0.864 361 D CB -0.250 40.560 40.800 0.017 0.000 0.928 361 D HN 0.343 nan 8.370 nan 0.000 0.469 362 R N 0.381 120.833 120.500 -0.081 0.000 2.062 362 R HA -0.085 4.258 4.340 0.004 0.000 0.226 362 R C 1.681 177.924 176.300 -0.095 0.000 1.125 362 R CA 0.886 56.947 56.100 -0.066 0.000 0.966 362 R CB 0.185 30.469 30.300 -0.027 0.000 0.861 362 R HN 0.024 nan 8.270 nan 0.000 0.433 363 E N 0.890 121.020 120.200 -0.117 0.000 2.110 363 E HA -0.182 4.170 4.350 0.004 0.000 0.193 363 E C 1.806 178.306 176.600 -0.165 0.000 0.988 363 E CA 1.025 57.355 56.400 -0.117 0.000 0.804 363 E CB -0.056 29.586 29.700 -0.097 0.000 0.745 363 E HN 0.195 nan 8.360 nan 0.000 0.458 364 K N 0.585 120.814 120.400 -0.285 0.000 2.097 364 K HA -0.007 4.315 4.320 0.004 0.000 0.205 364 K C 2.373 178.877 176.600 -0.160 0.000 1.050 364 K CA 0.490 56.616 56.287 -0.270 0.000 0.938 364 K CB -0.375 31.876 32.500 -0.415 0.000 0.718 364 K HN 0.203 nan 8.250 nan 0.000 0.442 365 L N 0.878 122.019 121.223 -0.136 0.000 2.109 365 L HA -0.151 4.191 4.340 0.004 0.000 0.207 365 L C 2.525 179.355 176.870 -0.066 0.000 1.086 365 L CA 1.046 55.832 54.840 -0.089 0.000 0.760 365 L CB -0.323 41.692 42.059 -0.074 0.000 0.910 365 L HN 0.201 nan 8.230 nan 0.000 0.437 366 Q N -0.117 119.645 119.800 -0.064 0.000 2.079 366 Q HA -0.220 4.122 4.340 0.004 0.000 0.200 366 Q C 2.063 178.040 176.000 -0.038 0.000 0.974 366 Q CA 1.366 57.143 55.803 -0.044 0.000 0.840 366 Q CB -0.084 28.631 28.738 -0.038 0.000 0.898 366 Q HN 0.523 nan 8.270 nan 0.000 0.430 367 E N 0.537 120.708 120.200 -0.048 0.000 2.085 367 E HA -0.195 4.157 4.350 0.004 0.000 0.194 367 E C 2.098 178.683 176.600 -0.026 0.000 0.994 367 E CA 0.836 57.216 56.400 -0.033 0.000 0.801 367 E CB -0.004 29.672 29.700 -0.041 0.000 0.743 367 E HN 0.259 nan 8.360 nan 0.000 0.453 368 R N 0.353 120.829 120.500 -0.039 0.000 2.073 368 R HA -0.126 4.216 4.340 0.004 0.000 0.234 368 R C 2.731 179.017 176.300 -0.024 0.000 1.134 368 R CA 1.634 57.714 56.100 -0.034 0.000 0.952 368 R CB -0.653 29.618 30.300 -0.049 0.000 0.850 368 R HN 0.221 nan 8.270 nan 0.000 0.433 369 V N -1.355 118.544 119.914 -0.025 0.000 2.343 369 V HA -0.099 4.023 4.120 0.004 0.000 0.247 369 V C 2.377 178.465 176.094 -0.011 0.000 1.051 369 V CA 1.720 64.009 62.300 -0.018 0.000 1.036 369 V CB -1.098 30.713 31.823 -0.019 0.000 0.654 369 V HN 0.239 nan 8.190 nan 0.000 0.451 370 A N 0.598 123.412 122.820 -0.010 0.000 1.917 370 A HA -0.244 4.078 4.320 0.004 0.000 0.219 370 A C 2.342 179.928 177.584 0.003 0.000 1.182 370 A CA 2.482 54.517 52.037 -0.004 0.000 0.633 370 A CB -0.611 18.387 19.000 -0.003 0.000 0.819 370 A HN 0.653 nan 8.150 nan 0.000 0.448 371 K N -1.282 119.121 120.400 0.006 0.000 1.984 371 K HA -0.038 4.284 4.320 0.004 0.000 0.209 371 K C 1.932 178.540 176.600 0.014 0.000 1.046 371 K CA 1.248 57.546 56.287 0.018 0.000 0.934 371 K CB -0.345 32.170 32.500 0.026 0.000 0.717 371 K HN 0.323 nan 8.250 nan 0.000 0.438 372 L N 0.833 122.059 121.223 0.005 0.000 2.046 372 L HA -0.115 4.227 4.340 0.004 0.000 0.208 372 L C 2.132 179.003 176.870 0.001 0.000 1.077 372 L CA 1.798 56.639 54.840 0.002 0.000 0.747 372 L CB -0.662 41.392 42.059 -0.007 0.000 0.896 372 L HN 0.161 nan 8.230 nan 0.000 0.432 373 A N -1.404 121.415 122.820 -0.001 0.000 1.935 373 A HA 0.115 4.437 4.320 0.004 0.000 0.214 373 A C 2.298 179.882 177.584 0.001 0.000 1.178 373 A CA 0.952 52.988 52.037 -0.001 0.000 0.640 373 A CB -1.195 17.803 19.000 -0.004 0.000 0.825 373 A HN 0.444 nan 8.150 nan 0.000 0.447 374 G N -0.661 108.141 108.800 0.002 0.000 2.432 374 G HA2 0.309 4.271 3.960 0.004 0.000 0.219 374 G HA3 0.309 4.271 3.960 0.004 0.000 0.219 374 G C 1.225 176.128 174.900 0.004 0.000 1.135 374 G CA 0.896 45.998 45.100 0.003 0.000 0.767 374 G HN 1.682 nan 8.290 nan 0.000 0.550 375 G N -1.784 107.020 108.800 0.007 0.000 2.645 375 G HA2 0.003 3.965 3.960 0.004 0.000 0.239 375 G HA3 0.003 3.965 3.960 0.004 0.000 0.239 375 G C -0.643 174.261 174.900 0.007 0.000 1.331 375 G CA -0.199 44.905 45.100 0.007 0.000 0.890 375 G HN 1.096 nan 8.290 nan 0.000 0.572 376 V N 0.217 120.134 119.914 0.004 0.000 2.668 376 V HA 0.705 4.827 4.120 0.004 0.000 0.304 376 V C 0.611 176.702 176.094 -0.005 0.000 1.071 376 V CA -0.068 62.232 62.300 0.001 0.000 0.894 376 V CB 1.417 33.241 31.823 0.003 0.000 1.008 376 V HN 2.149 nan 8.190 nan 0.000 0.425 377 A N 4.609 127.424 122.820 -0.009 0.000 2.362 377 A HA 0.719 5.041 4.320 0.004 0.000 0.276 377 A C -0.432 177.143 177.584 -0.016 0.000 1.153 377 A CA -0.267 51.763 52.037 -0.012 0.000 0.813 377 A CB 0.621 19.613 19.000 -0.014 0.000 1.081 377 A HN 0.774 nan 8.150 nan 0.000 0.507 378 V N 5.138 125.043 119.914 -0.014 0.000 2.357 378 V HA 0.277 4.399 4.120 0.004 0.000 0.284 378 V C -0.105 175.979 176.094 -0.017 0.000 1.018 378 V CA -0.149 62.141 62.300 -0.016 0.000 0.841 378 V CB 1.025 32.840 31.823 -0.013 0.000 0.991 378 V HN 0.741 nan 8.190 nan 0.000 0.437 379 I N 5.261 125.818 120.570 -0.021 0.000 2.315 379 I HA 0.360 4.532 4.170 0.004 0.000 0.291 379 I C 0.288 176.395 176.117 -0.018 0.000 1.006 379 I CA -0.353 60.934 61.300 -0.021 0.000 1.265 379 I CB 0.975 38.959 38.000 -0.026 0.000 1.387 379 I HN 0.485 nan 8.210 nan 0.000 0.475 380 K N 6.159 126.550 120.400 -0.015 0.000 2.299 380 K HA 0.374 4.696 4.320 0.004 0.000 0.268 380 K C -0.629 175.964 176.600 -0.012 0.000 1.075 380 K CA -0.633 55.647 56.287 -0.013 0.000 0.936 380 K CB 1.629 34.122 32.500 -0.011 0.000 1.228 380 K HN 0.338 nan 8.250 nan 0.000 0.454 381 V N 3.019 122.926 119.914 -0.012 0.000 2.694 381 V HA -0.073 4.049 4.120 0.004 0.000 0.306 381 V C 1.519 177.608 176.094 -0.008 0.000 1.054 381 V CA 0.382 62.676 62.300 -0.010 0.000 1.161 381 V CB 0.510 32.327 31.823 -0.010 0.000 0.916 381 V HN 0.954 nan 8.190 nan 0.000 0.490 382 G N 3.026 111.822 108.800 -0.008 0.000 2.413 382 G HA2 0.423 4.385 3.960 0.004 0.000 0.300 382 G HA3 0.423 4.385 3.960 0.004 0.000 0.300 382 G C 0.307 175.204 174.900 -0.005 0.000 1.370 382 G CA 0.528 45.624 45.100 -0.006 0.000 1.110 382 G HN 1.273 nan 8.290 nan 0.000 0.596 383 A N -2.943 119.874 122.820 -0.005 0.000 3.117 383 A HA 0.854 5.176 4.320 0.004 0.000 0.158 383 A C 0.430 178.012 177.584 -0.003 0.000 1.138 383 A CA 0.947 52.982 52.037 -0.004 0.000 2.059 383 A CB -0.413 18.584 19.000 -0.004 0.000 2.607 383 A HN 2.628 nan 8.150 nan 0.000 1.059 384 A N -0.465 122.353 122.820 -0.003 0.000 2.419 384 A HA 0.545 4.868 4.320 0.004 0.000 0.262 384 A C 1.025 178.607 177.584 -0.002 0.000 1.352 384 A CA 1.275 53.310 52.037 -0.003 0.000 0.709 384 A CB -2.623 16.375 19.000 -0.003 0.000 1.150 384 A HN 3.514 nan 8.150 nan 0.000 0.329 385 T N -1.579 112.973 114.554 -0.002 0.000 0.552 385 T HA -0.084 4.268 4.350 0.004 0.000 0.773 385 T C 0.320 175.019 174.700 -0.002 0.000 0.992 385 T CA 1.490 63.589 62.100 -0.002 0.000 4.070 385 T CB -1.212 67.656 68.868 -0.001 0.000 2.299 385 T HN 1.993 nan 8.240 nan 0.000 0.397 386 E N 1.464 121.663 120.200 -0.001 0.000 2.171 386 E HA -0.137 4.215 4.350 0.004 0.000 0.197 386 E C 1.985 178.585 176.600 -0.000 0.000 0.997 386 E CA 2.093 58.492 56.400 -0.001 0.000 0.810 386 E CB -0.102 29.598 29.700 -0.001 0.000 0.738 386 E HN 0.678 nan 8.360 nan 0.000 0.467 387 V N 1.038 120.952 119.914 -0.000 0.000 2.244 387 V HA -0.229 3.893 4.120 0.004 0.000 0.244 387 V C 2.117 178.211 176.094 0.000 0.000 1.042 387 V CA 2.124 64.424 62.300 0.000 0.000 1.006 387 V CB -0.637 31.186 31.823 0.000 0.000 0.641 387 V HN 0.259 nan 8.190 nan 0.000 0.446 388 E N -0.204 119.996 120.200 -0.001 0.000 2.118 388 E HA -0.255 4.097 4.350 0.004 0.000 0.195 388 E C 2.200 178.799 176.600 -0.001 0.000 0.992 388 E CA 1.487 57.886 56.400 -0.001 0.000 0.804 388 E CB -0.263 29.436 29.700 -0.002 0.000 0.741 388 E HN 0.422 nan 8.360 nan 0.000 0.458 389 M N 1.095 120.694 119.600 -0.002 0.000 2.080 389 M HA -0.186 4.296 4.480 0.004 0.000 0.260 389 M C 1.693 177.992 176.300 -0.002 0.000 1.068 389 M CA 1.579 56.878 55.300 -0.002 0.000 1.109 389 M CB -0.154 32.444 32.600 -0.003 0.000 1.342 389 M HN -0.101 nan 8.290 nan 0.000 0.405 390 K N 0.096 120.496 120.400 -0.000 0.000 2.148 390 K HA -0.135 4.187 4.320 0.004 0.000 0.204 390 K C 1.874 178.475 176.600 0.002 0.000 1.050 390 K CA 1.034 57.322 56.287 0.001 0.000 0.942 390 K CB -0.583 31.918 32.500 0.002 0.000 0.724 390 K HN 0.510 nan 8.250 nan 0.000 0.446 391 E N 1.769 121.970 120.200 0.002 0.000 2.107 391 E HA -0.173 4.179 4.350 0.004 0.000 0.191 391 E C 1.913 178.514 176.600 0.001 0.000 0.982 391 E CA 1.087 57.489 56.400 0.002 0.000 0.809 391 E CB 0.144 29.845 29.700 0.001 0.000 0.756 391 E HN 0.203 nan 8.360 nan 0.000 0.459 392 K N 1.019 121.419 120.400 -0.001 0.000 2.062 392 K HA -0.138 4.184 4.320 0.004 0.000 0.205 392 K C 2.363 178.961 176.600 -0.003 0.000 1.051 392 K CA 1.246 57.532 56.287 -0.002 0.000 0.941 392 K CB -0.087 32.411 32.500 -0.004 0.000 0.719 392 K HN -0.075 nan 8.250 nan 0.000 0.440 393 K N 0.230 120.629 120.400 -0.003 0.000 2.152 393 K HA -0.165 4.157 4.320 0.004 0.000 0.206 393 K C 1.846 178.446 176.600 -0.000 0.000 1.048 393 K CA 1.301 57.586 56.287 -0.004 0.000 0.933 393 K CB -0.137 32.361 32.500 -0.002 0.000 0.721 393 K HN 0.245 nan 8.250 nan 0.000 0.447 394 A N 1.383 124.206 122.820 0.005 0.000 1.872 394 A HA -0.115 4.207 4.320 0.004 0.000 0.214 394 A C 2.054 179.647 177.584 0.014 0.000 1.187 394 A CA 1.218 53.263 52.037 0.013 0.000 0.614 394 A CB -0.409 18.599 19.000 0.013 0.000 0.826 394 A HN 0.316 nan 8.150 nan 0.000 0.442 395 R N -0.534 119.971 120.500 0.008 0.000 2.105 395 R HA -0.093 4.249 4.340 0.004 0.000 0.239 395 R C 1.999 178.301 176.300 0.002 0.000 1.135 395 R CA 1.433 57.538 56.100 0.007 0.000 0.967 395 R CB -0.582 29.719 30.300 0.002 0.000 0.861 395 R HN 0.402 nan 8.270 nan 0.000 0.442 396 V N 1.004 120.913 119.914 -0.007 0.000 2.307 396 V HA -0.232 3.890 4.120 0.004 0.000 0.245 396 V C 2.072 178.144 176.094 -0.037 0.000 1.045 396 V CA 1.811 64.099 62.300 -0.021 0.000 1.024 396 V CB -0.430 31.378 31.823 -0.024 0.000 0.651 396 V HN 0.319 nan 8.190 nan 0.000 0.449 397 E N -0.159 120.023 120.200 -0.031 0.000 2.085 397 E HA -0.242 4.110 4.350 0.004 0.000 0.194 397 E C 2.001 178.587 176.600 -0.023 0.000 0.994 397 E CA 1.610 57.976 56.400 -0.057 0.000 0.801 397 E CB -0.091 29.612 29.700 0.004 0.000 0.743 397 E HN 0.617 nan 8.360 nan 0.000 0.453 398 D N -0.183 120.255 120.400 0.062 0.000 2.084 398 D HA -0.121 4.522 4.640 0.004 0.000 0.196 398 D C 1.930 178.272 176.300 0.069 0.000 0.985 398 D CA 1.217 55.291 54.000 0.123 0.000 0.826 398 D CB -0.305 40.541 40.800 0.077 0.000 0.978 398 D HN 0.177 nan 8.370 nan 0.000 0.456 399 A N 1.122 123.954 122.820 0.021 0.000 1.948 399 A HA -0.201 4.121 4.320 0.004 0.000 0.220 399 A C 2.183 179.760 177.584 -0.012 0.000 1.177 399 A CA 1.178 53.219 52.037 0.006 0.000 0.636 399 A CB -0.737 18.260 19.000 -0.005 0.000 0.815 399 A HN 0.220 nan 8.150 nan 0.000 0.449 400 L N -0.735 120.451 121.223 -0.063 0.000 1.994 400 L HA -0.172 4.170 4.340 0.004 0.000 0.208 400 L C 2.438 179.248 176.870 -0.100 0.000 1.071 400 L CA 2.296 57.065 54.840 -0.118 0.000 0.745 400 L CB -0.838 41.091 42.059 -0.217 0.000 0.892 400 L HN 0.529 nan 8.230 nan 0.000 0.431 401 H N -0.464 118.605 119.070 -0.003 0.000 2.352 401 H HA -0.090 4.468 4.556 0.003 0.000 0.299 401 H C 2.108 177.436 175.328 0.001 0.000 1.097 401 H CA 1.484 57.531 56.048 -0.002 0.000 1.311 401 H CB -0.487 29.273 29.762 -0.003 0.000 1.377 401 H HN 0.515 nan 8.280 nan 0.000 0.504 402 A N 0.487 123.380 122.820 0.123 0.000 1.877 402 A HA -0.150 4.172 4.320 0.004 0.000 0.216 402 A C 2.650 180.260 177.584 0.043 0.000 1.186 402 A CA 2.120 54.198 52.037 0.069 0.000 0.620 402 A CB -0.856 18.173 19.000 0.048 0.000 0.822 402 A HN 0.408 nan 8.150 nan 0.000 0.443 403 T N -0.677 113.893 114.554 0.027 0.000 2.821 403 T HA -0.122 4.230 4.350 0.004 0.000 0.267 403 T C 2.088 176.798 174.700 0.017 0.000 1.046 403 T CA 1.623 63.731 62.100 0.014 0.000 1.139 403 T CB -0.217 68.651 68.868 -0.001 0.000 0.871 403 T HN 0.476 nan 8.240 nan 0.000 0.454 404 R N 1.790 122.303 120.500 0.021 0.000 2.091 404 R HA 0.043 4.385 4.340 0.004 0.000 0.238 404 R C 2.358 178.679 176.300 0.035 0.000 1.136 404 R CA 1.744 57.859 56.100 0.026 0.000 0.959 404 R CB -0.915 29.406 30.300 0.036 0.000 0.856 404 R HN 0.358 nan 8.270 nan 0.000 0.437 405 A N -0.041 122.806 122.820 0.046 0.000 1.898 405 A HA 0.051 4.373 4.320 0.004 0.000 0.216 405 A C 2.333 179.935 177.584 0.030 0.000 1.181 405 A CA 1.501 53.562 52.037 0.041 0.000 0.620 405 A CB -0.939 18.089 19.000 0.046 0.000 0.819 405 A HN 0.465 nan 8.150 nan 0.000 0.442 406 A N -0.603 122.233 122.820 0.027 0.000 1.972 406 A HA 0.019 4.341 4.320 0.004 0.000 0.219 406 A C 2.135 179.729 177.584 0.017 0.000 1.169 406 A CA 1.689 53.739 52.037 0.021 0.000 0.635 406 A CB -0.725 18.285 19.000 0.018 0.000 0.810 406 A HN 0.367 nan 8.150 nan 0.000 0.446 407 V N -0.151 119.773 119.914 0.017 0.000 2.667 407 V HA -0.197 3.925 4.120 0.004 0.000 0.252 407 V C 2.298 178.401 176.094 0.015 0.000 1.065 407 V CA 2.073 64.381 62.300 0.014 0.000 1.083 407 V CB -0.582 31.247 31.823 0.012 0.000 0.692 407 V HN 0.635 nan 8.190 nan 0.000 0.468 408 E N -0.204 120.007 120.200 0.019 0.000 2.086 408 E HA -0.087 4.265 4.350 0.004 0.000 0.190 408 E C 1.444 178.055 176.600 0.018 0.000 0.975 408 E CA 1.034 57.445 56.400 0.020 0.000 0.813 408 E CB 0.133 29.847 29.700 0.024 0.000 0.768 408 E HN 0.647 nan 8.360 nan 0.000 0.457 409 E N -0.693 119.518 120.200 0.018 0.000 2.743 409 E HA 0.229 4.581 4.350 0.004 0.000 0.222 409 E C 0.203 176.812 176.600 0.016 0.000 0.959 409 E CA 0.092 56.502 56.400 0.016 0.000 1.198 409 E CB 1.721 31.431 29.700 0.017 0.000 1.100 409 E HN 0.218 nan 8.360 nan 0.000 0.518 410 G N 1.287 110.096 108.800 0.016 0.000 2.660 410 G HA2 -0.202 3.760 3.960 0.004 0.000 0.215 410 G HA3 -0.202 3.760 3.960 0.004 0.000 0.215 410 G C -0.312 174.598 174.900 0.016 0.000 1.345 410 G CA -0.448 44.660 45.100 0.015 0.000 0.877 410 G HN 0.543 nan 8.290 nan 0.000 0.549 411 V N -2.740 117.183 119.914 0.015 0.000 3.102 411 V HA 0.994 5.116 4.120 0.004 0.000 0.312 411 V C 0.474 176.577 176.094 0.016 0.000 1.135 411 V CA 0.132 62.441 62.300 0.015 0.000 1.022 411 V CB 1.431 33.263 31.823 0.013 0.000 1.056 411 V HN 2.469 nan 8.190 nan 0.000 0.436 412 V N -1.136 118.787 119.914 0.016 0.000 3.181 412 V HA 0.984 5.106 4.120 0.004 0.000 0.308 412 V C 0.413 176.516 176.094 0.016 0.000 1.214 412 V CA -0.762 61.548 62.300 0.018 0.000 1.053 412 V CB 1.257 33.091 31.823 0.019 0.000 1.069 412 V HN 2.095 nan 8.190 nan 0.000 0.441 413 A N 1.223 124.054 122.820 0.018 0.000 2.526 413 A HA 0.601 4.923 4.320 0.004 0.000 0.267 413 A C 0.967 178.556 177.584 0.009 0.000 1.095 413 A CA 0.708 52.753 52.037 0.014 0.000 0.775 413 A CB -0.812 18.200 19.000 0.020 0.000 1.036 413 A HN 1.895 nan 8.150 nan 0.000 0.510 414 G N 1.551 110.351 108.800 0.001 0.000 2.514 414 G HA2 0.475 4.438 3.960 0.004 0.000 0.245 414 G HA3 0.475 4.438 3.960 0.004 0.000 0.245 414 G C 1.255 176.152 174.900 -0.004 0.000 1.488 414 G CA 0.003 45.103 45.100 -0.000 0.000 1.063 414 G HN 2.198 nan 8.290 nan 0.000 0.557 415 G N -2.058 106.738 108.800 -0.006 0.000 2.187 415 G HA2 0.188 4.150 3.960 0.004 0.000 0.261 415 G HA3 0.188 4.150 3.960 0.004 0.000 0.261 415 G C 1.569 176.476 174.900 0.012 0.000 1.000 415 G CA 1.295 46.394 45.100 -0.002 0.000 0.718 415 G HN 2.472 nan 8.290 nan 0.000 0.519 416 G N -2.366 106.441 108.800 0.011 0.000 2.184 416 G HA2 -0.112 3.850 3.960 0.004 0.000 0.264 416 G HA3 -0.112 3.850 3.960 0.004 0.000 0.264 416 G C 1.863 176.774 174.900 0.018 0.000 0.975 416 G CA 1.930 47.039 45.100 0.015 0.000 0.642 416 G HN 2.227 nan 8.290 nan 0.000 0.536 417 V N -1.841 118.084 119.914 0.017 0.000 2.719 417 V HA 0.434 4.556 4.120 0.004 0.000 0.252 417 V C 2.728 178.839 176.094 0.028 0.000 1.065 417 V CA 1.906 64.219 62.300 0.023 0.000 1.086 417 V CB -0.530 31.302 31.823 0.015 0.000 0.700 417 V HN 1.383 nan 8.190 nan 0.000 0.467 418 A N 0.795 123.630 122.820 0.024 0.000 1.877 418 A HA -0.075 4.247 4.320 0.004 0.000 0.216 418 A C 2.244 179.843 177.584 0.025 0.000 1.186 418 A CA 2.244 54.297 52.037 0.026 0.000 0.620 418 A CB -0.731 18.282 19.000 0.022 0.000 0.822 418 A HN 0.582 nan 8.150 nan 0.000 0.443 419 L N -0.951 120.285 121.223 0.022 0.000 2.017 419 L HA -0.162 4.180 4.340 0.004 0.000 0.208 419 L C 2.551 179.434 176.870 0.022 0.000 1.073 419 L CA 1.633 56.485 54.840 0.020 0.000 0.745 419 L CB -0.327 41.742 42.059 0.018 0.000 0.894 419 L HN 0.529 nan 8.230 nan 0.000 0.432 420 I N -0.483 120.102 120.570 0.025 0.000 2.394 420 I HA -0.298 3.874 4.170 0.004 0.000 0.251 420 I C 2.743 178.881 176.117 0.035 0.000 1.136 420 I CA 0.918 62.234 61.300 0.027 0.000 1.425 420 I CB 0.012 38.029 38.000 0.028 0.000 1.079 420 I HN 0.196 nan 8.210 nan 0.000 0.425 421 R N 0.443 120.967 120.500 0.041 0.000 2.066 421 R HA -0.115 4.227 4.340 0.004 0.000 0.232 421 R C 2.046 178.368 176.300 0.037 0.000 1.131 421 R CA 2.129 58.258 56.100 0.049 0.000 0.955 421 R CB -1.121 29.212 30.300 0.056 0.000 0.851 421 R HN 0.242 nan 8.270 nan 0.000 0.432 422 V N 0.931 120.863 119.914 0.030 0.000 2.392 422 V HA -0.234 3.888 4.120 0.004 0.000 0.249 422 V C 2.276 178.382 176.094 0.020 0.000 1.059 422 V CA 2.063 64.377 62.300 0.023 0.000 1.051 422 V CB -0.760 31.075 31.823 0.019 0.000 0.658 422 V HN 0.593 nan 8.190 nan 0.000 0.455 423 A N 0.140 122.972 122.820 0.020 0.000 1.930 423 A HA -0.178 4.144 4.320 0.004 0.000 0.217 423 A C 2.513 180.108 177.584 0.018 0.000 1.175 423 A CA 1.933 53.980 52.037 0.017 0.000 0.627 423 A CB -0.780 18.229 19.000 0.016 0.000 0.815 423 A HN 0.713 nan 8.150 nan 0.000 0.443 424 S N 0.119 115.833 115.700 0.024 0.000 2.440 424 S HA -0.180 4.292 4.470 0.004 0.000 0.238 424 S C 1.586 176.198 174.600 0.021 0.000 1.010 424 S CA 1.605 59.819 58.200 0.024 0.000 0.972 424 S CB -0.385 62.835 63.200 0.034 0.000 0.774 424 S HN 0.633 nan 8.310 nan 0.000 0.501 425 K N 0.511 120.923 120.400 0.020 0.000 2.400 425 K HA 0.283 4.606 4.320 0.004 0.000 0.194 425 K C 0.865 177.472 176.600 0.012 0.000 1.033 425 K CA 0.326 56.623 56.287 0.016 0.000 1.021 425 K CB -0.084 32.426 32.500 0.017 0.000 0.808 425 K HN 0.428 nan 8.250 nan 0.000 0.505 426 L N 0.684 121.913 121.223 0.011 0.000 2.783 426 L HA 0.225 4.568 4.340 0.004 0.000 0.236 426 L C 1.707 178.582 176.870 0.007 0.000 1.225 426 L CA -0.315 54.530 54.840 0.008 0.000 1.026 426 L CB -0.004 42.060 42.059 0.008 0.000 1.314 426 L HN 0.044 nan 8.230 nan 0.000 0.489 427 A N -0.070 122.755 122.820 0.008 0.000 2.076 427 A HA -0.178 4.144 4.320 0.004 0.000 0.220 427 A C 1.578 179.165 177.584 0.005 0.000 1.160 427 A CA 1.593 53.635 52.037 0.007 0.000 0.653 427 A CB -0.163 18.841 19.000 0.008 0.000 0.801 427 A HN 0.395 nan 8.150 nan 0.000 0.455 428 D N -1.289 119.114 120.400 0.005 0.000 2.369 428 D HA 0.154 4.796 4.640 0.004 0.000 0.211 428 D C 0.206 176.508 176.300 0.003 0.000 1.077 428 D CA -0.308 53.694 54.000 0.004 0.000 0.842 428 D CB -0.034 40.768 40.800 0.003 0.000 0.947 428 D HN 0.339 nan 8.370 nan 0.000 0.509 429 L N 2.193 123.418 121.223 0.003 0.000 2.540 429 L HA 0.029 4.371 4.340 0.004 0.000 0.276 429 L C 0.154 177.026 176.870 0.002 0.000 1.212 429 L CA 0.668 55.510 54.840 0.003 0.000 0.893 429 L CB 0.101 42.161 42.059 0.003 0.000 1.138 429 L HN -0.216 nan 8.230 nan 0.000 0.491 430 R N 3.270 123.771 120.500 0.002 0.000 2.867 430 R HA 0.691 5.034 4.340 0.004 0.000 0.268 430 R C -0.091 176.209 176.300 0.001 0.000 1.014 430 R CA -0.296 55.805 56.100 0.001 0.000 0.946 430 R CB 1.472 31.773 30.300 0.001 0.000 1.208 430 R HN 0.799 nan 8.270 nan 0.000 0.477 431 G N -0.306 108.494 108.800 0.001 0.000 2.890 431 G HA2 0.201 4.163 3.960 0.004 0.000 0.189 431 G HA3 0.201 4.163 3.960 0.004 0.000 0.189 431 G C 0.064 174.964 174.900 0.000 0.000 1.342 431 G CA -0.182 44.918 45.100 0.000 0.000 1.026 431 G HN 0.421 nan 8.290 nan 0.000 0.579 432 Q N -0.586 119.214 119.800 0.000 0.000 2.376 432 Q HA 0.150 4.492 4.340 0.004 0.000 0.206 432 Q C -0.046 175.954 176.000 0.000 0.000 0.921 432 Q CA 0.590 56.393 55.803 0.000 0.000 0.911 432 Q CB 0.252 28.990 28.738 0.000 0.000 1.032 432 Q HN 0.626 nan 8.270 nan 0.000 0.510 433 N N -1.999 116.701 118.700 0.001 0.000 2.853 433 N HA 0.086 4.828 4.740 0.004 0.000 0.258 433 N C -0.088 175.423 175.510 0.001 0.000 1.444 433 N CA -0.611 52.440 53.050 0.001 0.000 0.837 433 N CB 0.503 38.990 38.487 0.001 0.000 1.489 433 N HN -0.359 nan 8.380 nan 0.000 0.529 434 E N -0.187 120.014 120.200 0.001 0.000 2.153 434 E HA -0.138 4.214 4.350 0.004 0.000 0.194 434 E C 0.297 176.897 176.600 0.001 0.000 0.988 434 E CA 1.141 57.541 56.400 0.001 0.000 0.811 434 E CB -0.265 29.435 29.700 0.001 0.000 0.746 434 E HN 0.569 nan 8.360 nan 0.000 0.466 435 D N 0.489 120.890 120.400 0.001 0.000 2.097 435 D HA -0.152 4.490 4.640 0.004 0.000 0.195 435 D C 1.972 178.274 176.300 0.002 0.000 0.989 435 D CA 0.896 54.898 54.000 0.002 0.000 0.827 435 D CB -0.183 40.618 40.800 0.002 0.000 0.966 435 D HN 0.274 nan 8.370 nan 0.000 0.456 436 Q N 0.101 119.902 119.800 0.002 0.000 2.170 436 Q HA -0.109 4.233 4.340 0.004 0.000 0.203 436 Q C 1.819 177.820 176.000 0.002 0.000 0.976 436 Q CA 0.732 56.536 55.803 0.002 0.000 0.858 436 Q CB 0.062 28.800 28.738 0.001 0.000 0.907 436 Q HN 0.242 nan 8.270 nan 0.000 0.433 437 N N -0.220 118.481 118.700 0.002 0.000 2.142 437 N HA -0.119 4.624 4.740 0.004 0.000 0.186 437 N C 1.823 177.334 175.510 0.002 0.000 1.023 437 N CA 0.985 54.036 53.050 0.002 0.000 0.852 437 N CB -0.221 38.267 38.487 0.002 0.000 0.998 437 N HN 0.060 nan 8.380 nan 0.000 0.424 438 V N 1.003 120.918 119.914 0.002 0.000 2.343 438 V HA -0.148 3.974 4.120 0.004 0.000 0.247 438 V C 2.477 178.573 176.094 0.003 0.000 1.051 438 V CA 1.998 64.300 62.300 0.003 0.000 1.036 438 V CB -1.257 30.568 31.823 0.002 0.000 0.654 438 V HN 0.326 nan 8.190 nan 0.000 0.451 439 G N 0.042 108.843 108.800 0.003 0.000 2.446 439 G HA2 -0.247 3.715 3.960 0.004 0.000 0.217 439 G HA3 -0.247 3.715 3.960 0.004 0.000 0.217 439 G C 1.569 176.471 174.900 0.003 0.000 1.168 439 G CA 1.179 46.281 45.100 0.003 0.000 0.771 439 G HN 0.488 nan 8.290 nan 0.000 0.551 440 I N 0.318 120.890 120.570 0.002 0.000 2.208 440 I HA -0.156 4.017 4.170 0.004 0.000 0.245 440 I C 2.686 178.805 176.117 0.003 0.000 1.097 440 I CA 1.096 62.398 61.300 0.003 0.000 1.363 440 I CB -0.146 37.856 38.000 0.002 0.000 1.051 440 I HN 0.037 nan 8.210 nan 0.000 0.413 441 K N 0.506 120.908 120.400 0.004 0.000 2.148 441 K HA -0.053 4.269 4.320 0.004 0.000 0.204 441 K C 2.122 178.725 176.600 0.004 0.000 1.050 441 K CA 0.901 57.191 56.287 0.004 0.000 0.942 441 K CB -0.529 31.974 32.500 0.004 0.000 0.724 441 K HN 0.223 nan 8.250 nan 0.000 0.446 442 V N 1.594 121.510 119.914 0.004 0.000 2.343 442 V HA -0.240 3.883 4.120 0.004 0.000 0.247 442 V C 2.459 178.556 176.094 0.006 0.000 1.051 442 V CA 2.006 64.309 62.300 0.005 0.000 1.036 442 V CB -0.703 31.123 31.823 0.005 0.000 0.654 442 V HN 0.281 nan 8.190 nan 0.000 0.451 443 A N -0.292 122.531 122.820 0.005 0.000 1.873 443 A HA -0.112 4.210 4.320 0.004 0.000 0.215 443 A C 2.190 179.778 177.584 0.007 0.000 1.186 443 A CA 1.606 53.646 52.037 0.006 0.000 0.616 443 A CB -0.530 18.472 19.000 0.004 0.000 0.823 443 A HN 0.483 nan 8.150 nan 0.000 0.442 444 L N -1.140 120.087 121.223 0.006 0.000 2.083 444 L HA -0.186 4.157 4.340 0.004 0.000 0.209 444 L C 2.821 179.696 176.870 0.008 0.000 1.083 444 L CA 1.740 56.585 54.840 0.008 0.000 0.752 444 L CB -0.516 41.547 42.059 0.008 0.000 0.899 444 L HN 0.441 nan 8.230 nan 0.000 0.433 445 R N 0.248 120.752 120.500 0.007 0.000 2.075 445 R HA -0.149 4.193 4.340 0.004 0.000 0.232 445 R C 2.379 178.683 176.300 0.007 0.000 1.126 445 R CA 1.355 57.459 56.100 0.007 0.000 0.963 445 R CB -0.203 30.100 30.300 0.005 0.000 0.858 445 R HN 0.340 nan 8.270 nan 0.000 0.435 446 A N 0.735 123.560 122.820 0.007 0.000 1.972 446 A HA -0.160 4.162 4.320 0.004 0.000 0.219 446 A C 2.070 179.660 177.584 0.009 0.000 1.169 446 A CA 1.390 53.432 52.037 0.008 0.000 0.635 446 A CB -0.420 18.585 19.000 0.009 0.000 0.810 446 A HN 0.343 nan 8.150 nan 0.000 0.446 447 M N -0.476 119.130 119.600 0.010 0.000 2.623 447 M HA -0.143 4.339 4.480 0.004 0.000 0.258 447 M C 1.233 177.540 176.300 0.012 0.000 1.067 447 M CA 1.077 56.384 55.300 0.012 0.000 1.068 447 M CB -0.272 32.335 32.600 0.012 0.000 1.409 447 M HN 0.482 nan 8.290 nan 0.000 0.504 448 E N -0.252 119.954 120.200 0.010 0.000 2.452 448 E HA 0.082 4.434 4.350 0.004 0.000 0.197 448 E C 2.016 178.619 176.600 0.004 0.000 1.022 448 E CA 0.281 56.685 56.400 0.008 0.000 0.890 448 E CB 0.165 29.869 29.700 0.006 0.000 0.918 448 E HN 0.478 nan 8.360 nan 0.000 0.496 449 A N 2.459 125.283 122.820 0.006 0.000 1.873 449 A HA -0.141 4.181 4.320 0.004 0.000 0.218 449 A C -0.319 177.268 177.584 0.004 0.000 1.193 449 A CA 1.360 53.400 52.037 0.004 0.000 0.629 449 A CB -1.436 17.567 19.000 0.006 0.000 0.826 449 A HN 0.117 nan 8.150 nan 0.000 0.447 450 P HA -0.170 nan 4.420 nan 0.000 0.214 450 P C 1.837 179.141 177.300 0.008 0.000 1.163 450 P CA 0.891 63.996 63.100 0.008 0.000 0.883 450 P CB -0.126 31.581 31.700 0.011 0.000 0.788 451 L N -0.722 120.505 121.223 0.007 0.000 1.994 451 L HA -0.207 4.135 4.340 0.004 0.000 0.208 451 L C 2.463 179.329 176.870 -0.008 0.000 1.071 451 L CA 1.896 56.739 54.840 0.006 0.000 0.745 451 L CB -0.406 41.656 42.059 0.005 0.000 0.892 451 L HN -0.104 nan 8.230 nan 0.000 0.431 452 R N -0.663 119.829 120.500 -0.014 0.000 2.103 452 R HA -0.272 4.070 4.340 0.004 0.000 0.242 452 R C 2.246 178.536 176.300 -0.017 0.000 1.142 452 R CA 1.961 58.047 56.100 -0.023 0.000 0.960 452 R CB -0.343 29.947 30.300 -0.017 0.000 0.858 452 R HN 0.373 nan 8.270 nan 0.000 0.439 453 Q N 1.013 120.809 119.800 -0.006 0.000 2.050 453 Q HA -0.092 4.250 4.340 0.004 0.000 0.202 453 Q C 1.873 177.874 176.000 0.002 0.000 0.980 453 Q CA 1.588 57.390 55.803 -0.002 0.000 0.840 453 Q CB -0.191 28.548 28.738 0.001 0.000 0.898 453 Q HN 0.351 nan 8.270 nan 0.000 0.424 454 I N -0.569 120.006 120.570 0.008 0.000 2.151 454 I HA -0.299 3.873 4.170 0.004 0.000 0.243 454 I C 2.050 178.186 176.117 0.031 0.000 1.080 454 I CA 1.139 62.452 61.300 0.021 0.000 1.339 454 I CB -0.358 37.662 38.000 0.033 0.000 1.039 454 I HN 0.086 nan 8.210 nan 0.000 0.409 455 V N 0.559 120.480 119.914 0.012 0.000 2.407 455 V HA -0.262 3.860 4.120 0.004 0.000 0.248 455 V C 2.356 178.444 176.094 -0.010 0.000 1.055 455 V CA 1.549 63.841 62.300 -0.014 0.000 1.049 455 V CB -0.488 31.260 31.823 -0.126 0.000 0.662 455 V HN 0.358 nan 8.190 nan 0.000 0.455 456 L N 0.732 121.947 121.223 -0.013 0.000 2.083 456 L HA -0.126 4.216 4.340 0.004 0.000 0.209 456 L C 2.163 179.035 176.870 0.002 0.000 1.083 456 L CA 1.872 56.707 54.840 -0.008 0.000 0.752 456 L CB -0.812 41.242 42.059 -0.008 0.000 0.899 456 L HN 0.302 nan 8.230 nan 0.000 0.433 457 N N -1.111 117.593 118.700 0.007 0.000 2.289 457 N HA -0.155 4.587 4.740 0.004 0.000 0.184 457 N C 1.716 177.236 175.510 0.015 0.000 1.016 457 N CA 1.554 54.609 53.050 0.010 0.000 0.872 457 N CB -0.645 37.847 38.487 0.009 0.000 0.973 457 N HN 0.425 nan 8.380 nan 0.000 0.433 458 C N -0.534 118.783 119.300 0.027 0.000 2.500 458 C HA 0.231 4.693 4.460 0.004 0.000 0.273 458 C C 1.644 176.652 174.990 0.031 0.000 1.428 458 C CA 0.405 59.446 59.018 0.038 0.000 1.766 458 C CB -1.134 26.654 27.740 0.081 0.000 1.817 458 C HN 0.627 nan 8.230 nan 0.000 0.543 459 G N 0.888 109.699 108.800 0.019 0.000 2.137 459 G HA2 -0.154 3.808 3.960 0.004 0.000 0.237 459 G HA3 -0.154 3.808 3.960 0.004 0.000 0.237 459 G C -0.197 174.710 174.900 0.012 0.000 1.002 459 G CA 0.142 45.250 45.100 0.013 0.000 0.702 459 G HN 0.504 nan 8.290 nan 0.000 0.515 460 E N -0.016 120.187 120.200 0.005 0.000 2.405 460 E HA 0.458 4.810 4.350 0.004 0.000 0.249 460 E C 0.064 176.643 176.600 -0.035 0.000 1.028 460 E CA -0.724 55.668 56.400 -0.012 0.000 0.897 460 E CB 0.679 30.361 29.700 -0.029 0.000 1.262 460 E HN 0.461 nan 8.360 nan 0.000 0.442 461 E N 1.469 121.640 120.200 -0.048 0.000 2.046 461 E HA 0.156 4.508 4.350 0.004 0.000 0.279 461 E C -1.804 174.753 176.600 -0.072 0.000 0.989 461 E CA -1.671 54.701 56.400 -0.045 0.000 0.798 461 E CB 1.123 30.806 29.700 -0.027 0.000 1.086 461 E HN 0.115 nan 8.360 nan 0.000 0.399 462 P HA -0.228 nan 4.420 nan 0.000 0.216 462 P C 1.188 178.454 177.300 -0.057 0.000 1.157 462 P CA 1.246 64.304 63.100 -0.070 0.000 0.880 462 P CB 0.301 31.975 31.700 -0.043 0.000 0.791 463 S N -0.784 114.895 115.700 -0.036 0.000 2.374 463 S HA -0.145 4.328 4.470 0.004 0.000 0.227 463 S C 1.960 176.547 174.600 -0.022 0.000 1.037 463 S CA 1.625 59.812 58.200 -0.023 0.000 1.024 463 S CB -1.293 61.898 63.200 -0.015 0.000 0.861 463 S HN -0.031 nan 8.310 nan 0.000 0.456 464 V N 1.150 121.047 119.914 -0.029 0.000 2.283 464 V HA -0.101 4.021 4.120 0.004 0.000 0.243 464 V C 2.322 178.407 176.094 -0.014 0.000 1.039 464 V CA 1.347 63.637 62.300 -0.018 0.000 1.016 464 V CB -0.866 30.950 31.823 -0.012 0.000 0.650 464 V HN 0.341 nan 8.190 nan 0.000 0.449 465 V N 0.588 120.458 119.914 -0.072 0.000 2.343 465 V HA -0.252 3.870 4.120 0.004 0.000 0.247 465 V C 2.764 178.846 176.094 -0.020 0.000 1.051 465 V CA 2.051 64.288 62.300 -0.105 0.000 1.036 465 V CB -1.213 30.322 31.823 -0.480 0.000 0.654 465 V HN 0.546 nan 8.190 nan 0.000 0.451 466 A N 0.386 123.183 122.820 -0.038 0.000 1.902 466 A HA -0.289 4.033 4.320 0.004 0.000 0.217 466 A C 2.078 179.678 177.584 0.027 0.000 1.181 466 A CA 2.330 54.365 52.037 -0.003 0.000 0.623 466 A CB -0.856 18.137 19.000 -0.012 0.000 0.818 466 A HN 0.601 nan 8.150 nan 0.000 0.443 467 N N -0.664 118.046 118.700 0.018 0.000 2.120 467 N HA -0.116 4.626 4.740 0.004 0.000 0.188 467 N C 1.676 177.210 175.510 0.041 0.000 1.024 467 N CA 2.260 55.324 53.050 0.022 0.000 0.852 467 N CB -0.330 38.162 38.487 0.008 0.000 1.003 467 N HN 0.412 nan 8.380 nan 0.000 0.424 468 T N -0.646 113.940 114.554 0.052 0.000 2.770 468 T HA -0.031 4.321 4.350 0.004 0.000 0.263 468 T C 1.962 176.769 174.700 0.180 0.000 1.039 468 T CA 1.087 63.221 62.100 0.057 0.000 1.142 468 T CB -0.396 68.433 68.868 -0.065 0.000 0.868 468 T HN -0.003 nan 8.240 nan 0.000 0.435 469 V N 1.710 121.747 119.914 0.203 0.000 2.332 469 V HA -0.187 3.935 4.120 0.004 0.000 0.248 469 V C 2.447 178.657 176.094 0.193 0.000 1.055 469 V CA 1.586 64.008 62.300 0.204 0.000 1.038 469 V CB -0.497 31.397 31.823 0.118 0.000 0.651 469 V HN 0.469 nan 8.190 nan 0.000 0.450 470 K N 0.088 120.561 120.400 0.121 0.000 2.148 470 K HA -0.078 4.244 4.320 0.004 0.000 0.204 470 K C 2.226 178.879 176.600 0.089 0.000 1.050 470 K CA 1.224 57.566 56.287 0.091 0.000 0.942 470 K CB -0.524 32.008 32.500 0.055 0.000 0.724 470 K HN 0.573 nan 8.250 nan 0.000 0.446 471 G N 1.194 110.049 108.800 0.092 0.000 2.432 471 G HA2 -0.140 3.822 3.960 0.004 0.000 0.219 471 G HA3 -0.140 3.822 3.960 0.004 0.000 0.219 471 G C 0.857 175.778 174.900 0.035 0.000 1.135 471 G CA 0.861 45.992 45.100 0.051 0.000 0.767 471 G HN 0.387 nan 8.290 nan 0.000 0.550 472 G N -0.200 108.664 108.800 0.106 0.000 2.531 472 G HA2 0.493 4.455 3.960 0.004 0.000 0.253 472 G HA3 0.493 4.455 3.960 0.004 0.000 0.253 472 G C -0.554 174.394 174.900 0.080 0.000 1.439 472 G CA 0.343 45.443 45.100 -0.001 0.000 1.056 472 G HN 0.420 nan 8.290 nan 0.000 0.555 473 D N -3.590 116.857 120.400 0.077 0.000 2.677 473 D HA 0.524 5.166 4.640 0.004 0.000 0.298 473 D C 0.644 177.013 176.300 0.115 0.000 1.250 473 D CA 0.449 54.501 54.000 0.087 0.000 0.888 473 D CB 0.583 41.402 40.800 0.033 0.000 1.397 473 D HN 1.702 nan 8.370 nan 0.000 0.461 474 G N 0.465 109.316 108.800 0.084 0.000 2.550 474 G HA2 -0.298 3.664 3.960 0.004 0.000 0.277 474 G HA3 -0.298 3.664 3.960 0.004 0.000 0.277 474 G C -0.050 174.912 174.900 0.104 0.000 1.190 474 G CA 0.412 45.561 45.100 0.081 0.000 0.971 474 G HN 0.734 nan 8.290 nan 0.000 0.559 475 N N 0.048 118.813 118.700 0.109 0.000 2.376 475 N HA 0.368 5.111 4.740 0.004 0.000 0.249 475 N C -0.252 175.341 175.510 0.139 0.000 1.140 475 N CA -0.082 53.027 53.050 0.099 0.000 0.870 475 N CB 0.355 38.880 38.487 0.064 0.000 1.124 475 N HN 0.545 nan 8.380 nan 0.000 0.505 476 Y N 0.931 121.265 120.300 0.057 0.000 2.402 476 Y HA 0.541 5.092 4.550 0.002 0.000 0.333 476 Y C 0.710 176.680 175.900 0.116 0.000 1.076 476 Y CA -0.207 57.943 58.100 0.083 0.000 1.299 476 Y CB 0.068 38.574 38.460 0.077 0.000 1.197 476 Y HN 0.112 nan 8.280 nan 0.000 0.517 477 G N 4.125 112.689 108.800 -0.395 0.000 2.815 477 G HA2 0.252 4.214 3.960 0.004 0.000 0.305 477 G HA3 0.252 4.214 3.960 0.004 0.000 0.305 477 G C -2.399 172.342 174.900 -0.265 0.000 1.277 477 G CA -0.892 44.045 45.100 -0.272 0.000 0.795 477 G HN 0.527 nan 8.290 nan 0.000 0.528 478 Y N 1.606 121.710 120.300 -0.327 0.000 2.328 478 Y HA 0.529 5.082 4.550 0.004 0.000 0.333 478 Y C -0.058 175.648 175.900 -0.322 0.000 0.958 478 Y CA -1.300 56.495 58.100 -0.509 0.000 1.167 478 Y CB 1.355 39.496 38.460 -0.531 0.000 1.151 478 Y HN 0.414 nan 8.280 nan 0.000 0.470 479 N N 4.943 123.230 118.700 -0.688 0.000 2.402 479 N HA 0.102 4.844 4.740 0.004 0.000 0.259 479 N C 0.640 175.698 175.510 -0.754 0.000 1.167 479 N CA 0.704 53.444 53.050 -0.517 0.000 0.949 479 N CB 1.348 39.615 38.487 -0.366 0.000 1.212 479 N HN 0.941 nan 8.380 nan 0.000 0.493 480 A N 4.026 126.574 122.820 -0.454 0.000 2.019 480 A HA -0.071 4.251 4.320 0.004 0.000 0.219 480 A C 2.063 179.514 177.584 -0.222 0.000 1.164 480 A CA 1.677 53.541 52.037 -0.287 0.000 0.644 480 A CB -0.452 18.531 19.000 -0.027 0.000 0.805 480 A HN 0.726 nan 8.150 nan 0.000 0.449 481 A N -0.177 122.525 122.820 -0.196 0.000 1.832 481 A HA -0.094 4.228 4.320 0.004 0.000 0.214 481 A C 2.438 179.933 177.584 -0.148 0.000 1.200 481 A CA 2.504 54.462 52.037 -0.133 0.000 0.610 481 A CB -1.384 17.553 19.000 -0.105 0.000 0.842 481 A HN 0.814 nan 8.150 nan 0.000 0.444 482 T N -2.831 111.609 114.554 -0.189 0.000 3.088 482 T HA 0.117 4.469 4.350 0.004 0.000 0.259 482 T C 0.318 174.890 174.700 -0.213 0.000 1.122 482 T CA 0.901 62.903 62.100 -0.164 0.000 1.095 482 T CB -0.488 68.296 68.868 -0.141 0.000 0.930 482 T HN 0.590 nan 8.240 nan 0.000 0.508 483 E N 1.230 121.202 120.200 -0.381 0.000 2.320 483 E HA -0.130 4.222 4.350 0.004 0.000 0.234 483 E C -0.832 175.542 176.600 -0.377 0.000 1.183 483 E CA 0.406 56.520 56.400 -0.476 0.000 0.713 483 E CB -0.900 28.734 29.700 -0.110 0.000 1.226 483 E HN 0.660 nan 8.360 nan 0.000 0.382 484 E N -0.367 119.527 120.200 -0.511 0.000 2.356 484 E HA 0.347 4.699 4.350 0.004 0.000 0.275 484 E C -0.660 175.746 176.600 -0.323 0.000 0.904 484 E CA -0.716 55.547 56.400 -0.228 0.000 0.757 484 E CB 1.019 30.663 29.700 -0.095 0.000 1.232 484 E HN 0.039 nan 8.360 nan 0.000 0.442 485 Y N 0.113 120.396 120.300 -0.028 0.000 2.334 485 Y HA 0.651 5.202 4.550 0.002 0.000 0.325 485 Y C 1.300 177.191 175.900 -0.016 0.000 1.308 485 Y CA 0.597 58.660 58.100 -0.062 0.000 1.389 485 Y CB 1.395 39.869 38.460 0.023 0.000 1.328 485 Y HN 0.713 nan 8.280 nan 0.000 0.532 486 G N 0.229 109.099 108.800 0.116 0.000 2.352 486 G HA2 -0.055 3.907 3.960 0.004 0.000 0.283 486 G HA3 -0.055 3.907 3.960 0.004 0.000 0.283 486 G C -1.810 173.177 174.900 0.145 0.000 1.308 486 G CA -1.191 44.027 45.100 0.196 0.000 0.892 486 G HN 0.575 nan 8.290 nan 0.000 0.504 487 N N 1.053 119.834 118.700 0.134 0.000 2.411 487 N HA 0.155 4.897 4.740 0.004 0.000 0.259 487 N C 1.746 177.278 175.510 0.036 0.000 1.103 487 N CA -0.512 52.600 53.050 0.104 0.000 0.954 487 N CB 0.828 39.370 38.487 0.091 0.000 1.085 487 N HN 0.392 nan 8.380 nan 0.000 0.485 488 M N 3.541 123.151 119.600 0.017 0.000 2.108 488 M HA -0.159 4.323 4.480 0.004 0.000 0.261 488 M C 1.643 177.941 176.300 -0.003 0.000 1.066 488 M CA 1.122 56.415 55.300 -0.012 0.000 1.107 488 M CB -0.583 32.010 32.600 -0.013 0.000 1.356 488 M HN 0.561 nan 8.290 nan 0.000 0.406 489 I N 0.284 120.863 120.570 0.013 0.000 2.202 489 I HA -0.246 3.926 4.170 0.004 0.000 0.242 489 I C 1.963 178.086 176.117 0.009 0.000 1.091 489 I CA 1.341 62.648 61.300 0.012 0.000 1.368 489 I CB -1.557 36.454 38.000 0.019 0.000 1.058 489 I HN 0.246 nan 8.210 nan 0.000 0.410 490 D N 0.834 121.243 120.400 0.016 0.000 2.123 490 D HA -0.170 4.472 4.640 0.004 0.000 0.196 490 D C 2.191 178.493 176.300 0.003 0.000 0.992 490 D CA 1.247 55.255 54.000 0.013 0.000 0.833 490 D CB -0.145 40.669 40.800 0.023 0.000 0.954 490 D HN 0.340 nan 8.370 nan 0.000 0.455 491 M N -0.405 119.192 119.600 -0.004 0.000 2.686 491 M HA 0.082 4.564 4.480 0.004 0.000 0.246 491 M C 0.944 177.230 176.300 -0.023 0.000 1.096 491 M CA 0.534 55.822 55.300 -0.020 0.000 1.076 491 M CB 0.218 32.794 32.600 -0.039 0.000 1.504 491 M HN 0.025 nan 8.290 nan 0.000 0.524 492 G N 2.333 111.125 108.800 -0.014 0.000 2.246 492 G HA2 -0.247 3.715 3.960 0.004 0.000 0.273 492 G HA3 -0.247 3.715 3.960 0.004 0.000 0.273 492 G C -0.120 174.768 174.900 -0.019 0.000 1.055 492 G CA -0.128 44.964 45.100 -0.014 0.000 0.851 492 G HN 0.546 nan 8.290 nan 0.000 0.500 493 I N 0.511 121.067 120.570 -0.023 0.000 2.464 493 I HA 0.531 4.703 4.170 0.004 0.000 0.277 493 I C 0.073 176.181 176.117 -0.016 0.000 1.040 493 I CA -0.910 60.373 61.300 -0.027 0.000 1.153 493 I CB 0.770 38.742 38.000 -0.048 0.000 1.274 493 I HN 0.224 nan 8.210 nan 0.000 0.469 494 L N 3.428 124.646 121.223 -0.008 0.000 2.479 494 L HA 0.780 5.122 4.340 0.004 0.000 0.255 494 L C -1.414 175.458 176.870 0.004 0.000 1.026 494 L CA -0.707 54.133 54.840 -0.000 0.000 0.842 494 L CB 1.615 43.676 42.059 0.004 0.000 1.444 494 L HN 0.063 nan 8.230 nan 0.000 0.409 495 D N -0.310 120.095 120.400 0.008 0.000 2.575 495 D HA 0.498 5.140 4.640 0.004 0.000 0.236 495 D C -2.791 173.519 176.300 0.015 0.000 1.075 495 D CA -1.295 52.712 54.000 0.012 0.000 0.860 495 D CB 2.432 43.240 40.800 0.013 0.000 1.475 495 D HN 0.369 nan 8.370 nan 0.000 0.474 496 P HA 0.059 nan 4.420 nan 0.000 0.267 496 P C 0.867 178.179 177.300 0.021 0.000 1.205 496 P CA 0.149 63.262 63.100 0.021 0.000 0.765 496 P CB 0.574 32.290 31.700 0.026 0.000 0.828 497 T N 2.672 117.237 114.554 0.019 0.000 2.721 497 T HA -0.248 4.104 4.350 0.004 0.000 0.268 497 T C 1.618 176.330 174.700 0.021 0.000 1.038 497 T CA 1.446 63.557 62.100 0.018 0.000 1.145 497 T CB -0.301 68.577 68.868 0.016 0.000 0.858 497 T HN 0.502 nan 8.240 nan 0.000 0.459 498 K N 0.472 120.886 120.400 0.024 0.000 2.057 498 K HA -0.083 4.240 4.320 0.004 0.000 0.207 498 K C 2.377 178.999 176.600 0.036 0.000 1.049 498 K CA 1.209 57.513 56.287 0.029 0.000 0.931 498 K CB -0.442 32.077 32.500 0.032 0.000 0.714 498 K HN 0.240 nan 8.250 nan 0.000 0.440 499 V N 0.757 120.692 119.914 0.034 0.000 2.358 499 V HA -0.207 3.915 4.120 0.004 0.000 0.246 499 V C 1.752 177.869 176.094 0.039 0.000 1.047 499 V CA 2.511 64.833 62.300 0.037 0.000 1.035 499 V CB -0.394 31.445 31.823 0.027 0.000 0.658 499 V HN 0.457 nan 8.190 nan 0.000 0.452 500 T N 0.210 114.782 114.554 0.030 0.000 2.777 500 T HA -0.173 4.179 4.350 0.004 0.000 0.266 500 T C 1.941 176.657 174.700 0.027 0.000 1.040 500 T CA 1.899 64.015 62.100 0.027 0.000 1.141 500 T CB -0.331 68.549 68.868 0.021 0.000 0.868 500 T HN 0.546 nan 8.240 nan 0.000 0.444 501 R N 0.865 121.378 120.500 0.022 0.000 2.083 501 R HA -0.096 4.246 4.340 0.004 0.000 0.237 501 R C 2.566 178.872 176.300 0.010 0.000 1.137 501 R CA 1.841 57.947 56.100 0.010 0.000 0.951 501 R CB -0.369 29.933 30.300 0.003 0.000 0.851 501 R HN 0.221 nan 8.270 nan 0.000 0.434 502 S N 0.354 116.082 115.700 0.046 0.000 2.368 502 S HA -0.104 4.368 4.470 0.004 0.000 0.225 502 S C 1.967 176.680 174.600 0.188 0.000 1.030 502 S CA 1.044 59.312 58.200 0.112 0.000 0.999 502 S CB -0.210 63.114 63.200 0.206 0.000 0.844 502 S HN 0.576 nan 8.310 nan 0.000 0.459 503 A N 1.549 124.446 122.820 0.128 0.000 1.865 503 A HA -0.106 4.216 4.320 0.004 0.000 0.217 503 A C 2.143 179.783 177.584 0.093 0.000 1.191 503 A CA 1.622 53.727 52.037 0.114 0.000 0.623 503 A CB -0.844 18.194 19.000 0.062 0.000 0.826 503 A HN 0.423 nan 8.150 nan 0.000 0.444 504 L N -0.204 121.049 121.223 0.049 0.000 1.994 504 L HA -0.198 4.144 4.340 0.004 0.000 0.208 504 L C 2.527 179.400 176.870 0.004 0.000 1.071 504 L CA 2.453 57.308 54.840 0.024 0.000 0.745 504 L CB -0.859 41.206 42.059 0.009 0.000 0.892 504 L HN 0.527 nan 8.230 nan 0.000 0.431 505 Q N -1.835 117.939 119.800 -0.043 0.000 2.084 505 Q HA -0.230 4.112 4.340 0.004 0.000 0.202 505 Q C 2.168 178.080 176.000 -0.146 0.000 0.978 505 Q CA 2.012 57.737 55.803 -0.130 0.000 0.844 505 Q CB -0.330 28.268 28.738 -0.233 0.000 0.898 505 Q HN 0.518 nan 8.270 nan 0.000 0.426 506 Y N 0.151 120.450 120.300 -0.001 0.000 2.242 506 Y HA -0.158 4.394 4.550 0.003 0.000 0.291 506 Y C 2.307 178.206 175.900 -0.002 0.000 1.137 506 Y CA 0.923 59.021 58.100 -0.003 0.000 1.181 506 Y CB -0.519 37.938 38.460 -0.006 0.000 0.989 506 Y HN 0.137 nan 8.280 nan 0.000 0.527 507 A N -0.021 122.885 122.820 0.143 0.000 1.855 507 A HA -0.098 4.224 4.320 0.004 0.000 0.215 507 A C 2.470 180.085 177.584 0.053 0.000 1.191 507 A CA 1.786 53.872 52.037 0.083 0.000 0.613 507 A CB -1.324 17.710 19.000 0.058 0.000 0.829 507 A HN 0.361 nan 8.150 nan 0.000 0.442 508 A N -0.736 122.102 122.820 0.030 0.000 1.986 508 A HA -0.140 4.182 4.320 0.004 0.000 0.220 508 A C 2.434 180.026 177.584 0.013 0.000 1.171 508 A CA 2.318 54.362 52.037 0.012 0.000 0.640 508 A CB -0.864 18.133 19.000 -0.006 0.000 0.811 508 A HN 0.575 nan 8.150 nan 0.000 0.451 509 S N -1.046 114.666 115.700 0.020 0.000 2.335 509 S HA -0.123 4.349 4.470 0.004 0.000 0.216 509 S C 1.969 176.594 174.600 0.041 0.000 1.032 509 S CA 1.571 59.786 58.200 0.025 0.000 1.000 509 S CB -0.609 62.614 63.200 0.038 0.000 0.928 509 S HN 0.573 nan 8.310 nan 0.000 0.434 510 V N 1.915 121.866 119.914 0.061 0.000 2.490 510 V HA -0.020 4.102 4.120 0.004 0.000 0.250 510 V C 2.536 178.650 176.094 0.034 0.000 1.061 510 V CA 2.030 64.359 62.300 0.049 0.000 1.064 510 V CB -1.051 30.803 31.823 0.052 0.000 0.670 510 V HN 0.588 nan 8.190 nan 0.000 0.461 511 A N 0.069 122.908 122.820 0.031 0.000 1.902 511 A HA -0.025 4.298 4.320 0.004 0.000 0.217 511 A C 2.384 179.979 177.584 0.019 0.000 1.181 511 A CA 1.833 53.884 52.037 0.023 0.000 0.623 511 A CB -1.423 17.589 19.000 0.021 0.000 0.818 511 A HN 0.644 nan 8.150 nan 0.000 0.443 512 G N -0.229 108.581 108.800 0.017 0.000 2.422 512 G HA2 -0.163 3.800 3.960 0.004 0.000 0.218 512 G HA3 -0.163 3.800 3.960 0.004 0.000 0.218 512 G C 1.557 176.466 174.900 0.016 0.000 1.146 512 G CA 1.032 46.140 45.100 0.013 0.000 0.769 512 G HN 0.427 nan 8.290 nan 0.000 0.547 513 L N -0.335 120.900 121.223 0.019 0.000 2.027 513 L HA -0.034 4.308 4.340 0.004 0.000 0.206 513 L C 3.120 180.002 176.870 0.020 0.000 1.074 513 L CA 1.043 55.895 54.840 0.020 0.000 0.745 513 L CB -0.338 41.735 42.059 0.023 0.000 0.898 513 L HN 0.237 nan 8.230 nan 0.000 0.433 514 M N -0.517 119.095 119.600 0.021 0.000 2.132 514 M HA -0.208 4.274 4.480 0.004 0.000 0.263 514 M C 2.283 178.594 176.300 0.019 0.000 1.065 514 M CA 1.785 57.097 55.300 0.020 0.000 1.122 514 M CB -0.328 32.284 32.600 0.021 0.000 1.365 514 M HN 0.197 nan 8.290 nan 0.000 0.411 515 I N 0.011 120.591 120.570 0.017 0.000 2.454 515 I HA -0.211 3.961 4.170 0.004 0.000 0.254 515 I C 1.615 177.742 176.117 0.017 0.000 1.156 515 I CA 1.381 62.690 61.300 0.015 0.000 1.433 515 I CB -0.612 37.395 38.000 0.013 0.000 1.082 515 I HN 0.398 nan 8.210 nan 0.000 0.432 516 T N -3.085 111.479 114.554 0.018 0.000 3.243 516 T HA 0.186 4.538 4.350 0.004 0.000 0.264 516 T C 0.399 175.113 174.700 0.024 0.000 1.000 516 T CA -0.350 61.762 62.100 0.020 0.000 0.901 516 T CB -0.331 68.547 68.868 0.017 0.000 1.083 516 T HN -0.073 nan 8.240 nan 0.000 0.559 517 T N 1.995 116.564 114.554 0.025 0.000 2.795 517 T HA 0.385 4.737 4.350 0.004 0.000 0.282 517 T C 0.466 175.187 174.700 0.035 0.000 0.980 517 T CA -0.601 61.516 62.100 0.028 0.000 1.012 517 T CB 1.789 70.670 68.868 0.023 0.000 0.936 517 T HN 0.093 nan 8.240 nan 0.000 0.457 518 E N 0.452 120.683 120.200 0.051 0.000 2.514 518 E HA 0.185 4.537 4.350 0.004 0.000 0.215 518 E C -0.063 176.605 176.600 0.112 0.000 0.946 518 E CA 0.082 56.536 56.400 0.090 0.000 1.038 518 E CB 0.846 30.615 29.700 0.115 0.000 1.069 518 E HN 0.569 nan 8.360 nan 0.000 0.503 519 C N 0.711 120.021 119.300 0.017 0.000 2.880 519 C HA 0.674 5.137 4.460 0.004 0.000 0.320 519 C C -1.329 173.581 174.990 -0.133 0.000 1.176 519 C CA -0.569 58.353 59.018 -0.160 0.000 1.390 519 C CB 0.446 28.098 27.740 -0.146 0.000 1.846 519 C HN 0.117 nan 8.230 nan 0.000 0.478 520 M N 5.060 124.557 119.600 -0.172 0.000 2.395 520 M HA 0.623 5.106 4.480 0.004 0.000 0.307 520 M C -1.123 175.225 176.300 0.081 0.000 1.091 520 M CA -0.586 54.730 55.300 0.027 0.000 0.919 520 M CB 2.166 34.895 32.600 0.214 0.000 1.662 520 M HN 0.391 nan 8.290 nan 0.000 0.440 521 V N 1.262 121.203 119.914 0.045 0.000 2.531 521 V HA 0.773 4.895 4.120 0.004 0.000 0.301 521 V C -0.384 175.669 176.094 -0.069 0.000 1.034 521 V CA -0.421 61.884 62.300 0.009 0.000 0.865 521 V CB 2.023 33.830 31.823 -0.026 0.000 0.995 521 V HN 0.947 nan 8.190 nan 0.000 0.424 522 T N 2.193 116.664 114.554 -0.139 0.000 2.843 522 T HA 0.428 4.780 4.350 0.004 0.000 0.302 522 T C -1.176 173.422 174.700 -0.169 0.000 1.232 522 T CA -0.548 61.409 62.100 -0.239 0.000 1.009 522 T CB 1.821 70.380 68.868 -0.515 0.000 1.254 522 T HN 0.695 nan 8.240 nan 0.000 0.504 523 D N 1.442 121.755 120.400 -0.144 0.000 2.382 523 D HA 0.349 4.991 4.640 0.004 0.000 0.240 523 D C -0.145 176.101 176.300 -0.091 0.000 1.146 523 D CA -0.183 53.762 54.000 -0.091 0.000 0.897 523 D CB 0.363 41.119 40.800 -0.073 0.000 1.197 523 D HN 0.191 nan 8.370 nan 0.000 0.432 524 L N 3.626 124.822 121.223 -0.045 0.000 2.416 524 L HA 0.166 4.508 4.340 0.004 0.000 0.272 524 L C -1.177 175.674 176.870 -0.031 0.000 1.161 524 L CA -1.355 53.471 54.840 -0.023 0.000 0.845 524 L CB 0.504 42.563 42.059 -0.001 0.000 1.119 524 L HN 0.413 nan 8.230 nan 0.000 0.464 525 P HA -0.142 nan 4.420 nan 0.000 0.229 525 P C -0.045 177.245 177.300 -0.016 0.000 1.150 525 P CA 1.060 64.145 63.100 -0.025 0.000 0.765 525 P CB 0.150 31.843 31.700 -0.010 0.000 0.783 526 K N 0.000 120.394 120.400 -0.010 0.000 2.780 526 K HA 0.000 4.322 4.320 0.004 0.000 0.191 526 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 526 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543