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 1iok_1_F DATA FIRST_RESID 2 DATA SEQUENCE AAKEVKFNSD ARDRMLKGVN ILADAVKVTL GPKGRNVVID KSFGAPRITK DATA SEQUENCE DGVSVAKEIE LSDKFENMGA QMVREVASRT NDEAGDGTTT ATVLAQAIVR DATA SEQUENCE EGLKAVAAGM NPMDLKRGID VATAKVVEAI KSAARPVNDS SEVAQVGTIS DATA SEQUENCE ANGESFIGQQ IAEAMQRVGN EGVITVEENK GMETEVEVVE GMQFDRGYLS DATA SEQUENCE PYFVTNADKM IAELEDAYIL LHEKKLSSLQ PXXXXXXXXX XXQKPLLIVA DATA SEQUENCE EDVEXXXXXX XXXXXXXXXX XIAAVKAPGF GDRRKAMLQD IAILTGGXXX DATA SEQUENCE XXXXXXXXXX XXIDMLGRAK KVSINKDNTT IVDGAGEKAE IEARVSQIRQ DATA SEQUENCE QIEETTSDYD REKLQERVAK LAGGVAVIRV GGMTEIEVKE RKDRVDDALN DATA SEQUENCE ATRAAVQEGI VVGGGVALVQ GAKVLEGLSG ANSDQDAGIA IIRRALEAPM DATA SEQUENCE RQIAENAGVD GAVVAGKVRE SSDKAFGFNA QTEEYGDMFK FGVIDPAKVV DATA SEQUENCE RTALEDAASV AGLLITTEAM IAEKP 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 0.000 177.587 177.584 0.004 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 A N 0.207 123.032 122.820 0.008 0.000 2.632 3 A HA 0.411 4.731 4.320 0.000 0.000 0.231 3 A C 0.174 177.766 177.584 0.013 0.000 1.027 3 A CA 1.092 53.137 52.037 0.014 0.000 0.759 3 A CB -0.437 18.573 19.000 0.017 0.000 0.939 3 A HN 0.644 nan 8.150 nan 0.000 0.505 4 K N 1.743 122.155 120.400 0.021 0.000 2.426 4 K HA 0.434 4.754 4.320 0.000 0.000 0.251 4 K C -0.967 175.662 176.600 0.048 0.000 0.941 4 K CA -0.702 55.598 56.287 0.022 0.000 0.808 4 K CB 2.360 34.867 32.500 0.011 0.000 1.265 4 K HN 0.770 nan 8.250 nan 0.000 0.432 5 E N 2.115 122.364 120.200 0.083 0.000 2.113 5 E HA 0.246 4.596 4.350 0.000 0.000 0.273 5 E C -1.116 175.590 176.600 0.176 0.000 0.924 5 E CA -0.625 55.861 56.400 0.143 0.000 0.764 5 E CB 1.915 31.762 29.700 0.245 0.000 1.104 5 E HN 0.203 nan 8.360 nan 0.000 0.406 6 V N 4.689 124.628 119.914 0.042 0.000 2.350 6 V HA 0.248 4.368 4.120 0.000 0.000 0.276 6 V C 0.037 175.954 176.094 -0.294 0.000 1.028 6 V CA -0.561 61.662 62.300 -0.128 0.000 0.860 6 V CB 1.333 33.019 31.823 -0.230 0.000 0.990 6 V HN 0.478 nan 8.190 nan 0.000 0.453 7 K N 3.835 124.049 120.400 -0.310 0.000 2.159 7 K HA 0.689 5.009 4.320 0.000 0.000 0.266 7 K C -1.073 175.251 176.600 -0.461 0.000 0.975 7 K CA -0.176 55.881 56.287 -0.383 0.000 0.865 7 K CB 1.273 33.434 32.500 -0.566 0.000 1.087 7 K HN 0.429 nan 8.250 nan 0.000 0.446 8 F N 1.436 121.361 119.950 -0.043 0.000 2.613 8 F HA 0.344 4.871 4.527 0.000 0.000 0.342 8 F C 1.211 176.998 175.800 -0.023 0.000 1.066 8 F CA -0.713 57.278 58.000 -0.015 0.000 1.002 8 F CB 0.769 39.762 39.000 -0.011 0.000 1.319 8 F HN 0.666 nan 8.300 nan 0.000 0.495 9 N N 0.359 119.196 118.700 0.228 0.000 1.117 9 N HA -0.378 4.362 4.740 0.000 0.000 0.114 9 N C 1.725 177.270 175.510 0.057 0.000 0.673 9 N CA 1.899 55.017 53.050 0.112 0.000 0.828 9 N CB -1.094 37.446 38.487 0.088 0.000 1.151 9 N HN 0.729 nan 8.380 nan 0.000 0.657 10 S N -0.619 115.103 115.700 0.037 0.000 2.374 10 S HA -0.224 4.246 4.470 0.000 0.000 0.227 10 S C 1.633 176.231 174.600 -0.003 0.000 1.037 10 S CA 2.331 60.540 58.200 0.015 0.000 1.024 10 S CB -0.691 62.515 63.200 0.010 0.000 0.861 10 S HN 0.629 nan 8.310 nan 0.000 0.456 11 D N 1.701 122.094 120.400 -0.012 0.000 2.190 11 D HA -0.046 4.594 4.640 0.000 0.000 0.200 11 D C 1.886 178.125 176.300 -0.100 0.000 0.992 11 D CA 1.493 55.458 54.000 -0.057 0.000 0.854 11 D CB -0.559 40.202 40.800 -0.064 0.000 0.936 11 D HN 0.598 nan 8.370 nan 0.000 0.462 12 A N -0.565 122.214 122.820 -0.069 0.000 2.081 12 A HA 0.075 4.395 4.320 0.000 0.000 0.214 12 A C 2.223 179.810 177.584 0.004 0.000 1.158 12 A CA 0.370 52.371 52.037 -0.061 0.000 0.724 12 A CB -0.051 18.933 19.000 -0.028 0.000 0.826 12 A HN 0.092 nan 8.150 nan 0.000 0.463 13 R N -0.110 120.394 120.500 0.006 0.000 2.062 13 R HA -0.054 4.286 4.340 0.000 0.000 0.226 13 R C 1.264 177.571 176.300 0.013 0.000 1.125 13 R CA 1.259 57.370 56.100 0.018 0.000 0.966 13 R CB -0.284 30.026 30.300 0.018 0.000 0.861 13 R HN 0.359 nan 8.270 nan 0.000 0.433 14 D N 0.395 120.796 120.400 0.000 0.000 2.190 14 D HA -0.163 4.477 4.640 0.000 0.000 0.200 14 D C 1.864 178.167 176.300 0.005 0.000 0.992 14 D CA 1.217 55.216 54.000 -0.001 0.000 0.854 14 D CB -0.067 40.726 40.800 -0.011 0.000 0.936 14 D HN 0.195 nan 8.370 nan 0.000 0.462 15 R N -0.497 120.007 120.500 0.006 0.000 2.093 15 R HA 0.099 4.439 4.340 0.000 0.000 0.224 15 R C 2.371 178.707 176.300 0.059 0.000 1.101 15 R CA 0.534 56.654 56.100 0.033 0.000 0.979 15 R CB -0.183 30.140 30.300 0.037 0.000 0.877 15 R HN 0.205 nan 8.270 nan 0.000 0.441 16 M N 0.362 119.998 119.600 0.060 0.000 2.099 16 M HA -0.155 4.325 4.480 0.000 0.000 0.262 16 M C 2.100 178.421 176.300 0.034 0.000 1.067 16 M CA 1.274 56.606 55.300 0.054 0.000 1.124 16 M CB -0.174 32.455 32.600 0.048 0.000 1.353 16 M HN 0.077 nan 8.290 nan 0.000 0.410 17 L N 0.400 121.638 121.223 0.026 0.000 2.127 17 L HA -0.220 4.120 4.340 0.000 0.000 0.211 17 L C 2.037 178.916 176.870 0.016 0.000 1.089 17 L CA 1.936 56.786 54.840 0.017 0.000 0.757 17 L CB -0.556 41.511 42.059 0.012 0.000 0.899 17 L HN 0.163 nan 8.230 nan 0.000 0.434 18 K N -1.144 119.268 120.400 0.020 0.000 2.025 18 K HA -0.055 4.265 4.320 0.000 0.000 0.207 18 K C 1.953 178.564 176.600 0.019 0.000 1.049 18 K CA 1.207 57.505 56.287 0.018 0.000 0.933 18 K CB -0.627 31.886 32.500 0.022 0.000 0.714 18 K HN 0.494 nan 8.250 nan 0.000 0.438 19 G N -0.106 108.710 108.800 0.026 0.000 2.443 19 G HA2 -0.154 3.806 3.960 0.000 0.000 0.219 19 G HA3 -0.154 3.806 3.960 0.000 0.000 0.219 19 G C 1.426 176.335 174.900 0.014 0.000 1.131 19 G CA 0.456 45.569 45.100 0.022 0.000 0.775 19 G HN 0.110 nan 8.290 nan 0.000 0.547 20 V N 1.191 121.113 119.914 0.014 0.000 2.346 20 V HA -0.116 4.004 4.120 0.000 0.000 0.244 20 V C 2.585 178.682 176.094 0.006 0.000 1.037 20 V CA 1.497 63.803 62.300 0.009 0.000 1.029 20 V CB -0.355 31.474 31.823 0.010 0.000 0.663 20 V HN 0.280 nan 8.190 nan 0.000 0.454 21 N N 0.189 118.893 118.700 0.006 0.000 2.205 21 N HA -0.115 4.625 4.740 0.000 0.000 0.186 21 N C 1.735 177.246 175.510 0.002 0.000 1.015 21 N CA 1.515 54.567 53.050 0.003 0.000 0.862 21 N CB -0.245 38.244 38.487 0.004 0.000 0.986 21 N HN 0.433 nan 8.380 nan 0.000 0.429 22 I N 0.334 120.907 120.570 0.004 0.000 2.163 22 I HA -0.239 3.931 4.170 0.000 0.000 0.240 22 I C 2.224 178.341 176.117 0.000 0.000 1.081 22 I CA 0.586 61.888 61.300 0.002 0.000 1.353 22 I CB -0.147 37.856 38.000 0.005 0.000 1.054 22 I HN 0.065 nan 8.210 nan 0.000 0.407 23 L N 1.147 122.371 121.223 0.001 0.000 2.042 23 L HA -0.160 4.180 4.340 0.000 0.000 0.210 23 L C 2.410 179.279 176.870 -0.002 0.000 1.076 23 L CA 2.279 57.118 54.840 -0.000 0.000 0.749 23 L CB -0.757 41.302 42.059 0.001 0.000 0.893 23 L HN 0.178 nan 8.230 nan 0.000 0.432 24 A N -1.191 121.628 122.820 -0.002 0.000 1.968 24 A HA -0.119 4.202 4.320 0.000 0.000 0.217 24 A C 1.914 179.495 177.584 -0.005 0.000 1.169 24 A CA 1.431 53.466 52.037 -0.003 0.000 0.638 24 A CB -0.632 18.367 19.000 -0.003 0.000 0.812 24 A HN 0.522 nan 8.150 nan 0.000 0.446 25 D N -0.025 120.373 120.400 -0.004 0.000 2.269 25 D HA 0.082 4.722 4.640 0.000 0.000 0.208 25 D C 2.023 178.319 176.300 -0.007 0.000 0.963 25 D CA 1.185 55.181 54.000 -0.006 0.000 0.864 25 D CB -0.105 40.693 40.800 -0.005 0.000 0.936 25 D HN 0.430 nan 8.370 nan 0.000 0.505 26 A N 0.167 122.983 122.820 -0.006 0.000 1.935 26 A HA -0.005 4.315 4.320 0.000 0.000 0.214 26 A C 2.373 179.952 177.584 -0.008 0.000 1.178 26 A CA 0.512 52.544 52.037 -0.007 0.000 0.640 26 A CB -0.310 18.685 19.000 -0.007 0.000 0.825 26 A HN 0.110 nan 8.150 nan 0.000 0.447 27 V N 1.258 121.167 119.914 -0.008 0.000 2.407 27 V HA -0.164 3.956 4.120 0.000 0.000 0.245 27 V C 2.547 178.635 176.094 -0.010 0.000 1.041 27 V CA 1.996 64.290 62.300 -0.008 0.000 1.040 27 V CB -0.437 31.382 31.823 -0.007 0.000 0.671 27 V HN 0.756 nan 8.190 nan 0.000 0.455 28 K N 1.415 121.809 120.400 -0.010 0.000 2.442 28 K HA -0.104 4.216 4.320 0.000 0.000 0.198 28 K C 1.746 178.338 176.600 -0.013 0.000 1.042 28 K CA 1.817 58.097 56.287 -0.012 0.000 0.958 28 K CB -0.361 32.132 32.500 -0.012 0.000 0.766 28 K HN 0.515 nan 8.250 nan 0.000 0.474 29 V N -0.253 119.653 119.914 -0.012 0.000 2.809 29 V HA -0.055 4.065 4.120 0.000 0.000 0.256 29 V C 1.574 177.660 176.094 -0.013 0.000 1.080 29 V CA 1.424 63.716 62.300 -0.012 0.000 1.102 29 V CB -1.107 30.709 31.823 -0.012 0.000 0.705 29 V HN 0.447 nan 8.190 nan 0.000 0.475 30 T N -0.695 113.851 114.554 -0.013 0.000 3.218 30 T HA 0.600 4.950 4.350 0.000 0.000 0.236 30 T C -0.564 174.127 174.700 -0.014 0.000 1.005 30 T CA -0.306 61.786 62.100 -0.013 0.000 1.055 30 T CB -0.097 68.764 68.868 -0.012 0.000 1.136 30 T HN 0.273 nan 8.240 nan 0.000 0.577 31 L N 1.567 122.780 121.223 -0.015 0.000 2.381 31 L HA 0.810 5.150 4.340 0.000 0.000 0.274 31 L C 0.384 177.243 176.870 -0.019 0.000 0.988 31 L CA 0.909 55.739 54.840 -0.017 0.000 0.824 31 L CB 1.244 43.292 42.059 -0.018 0.000 1.263 31 L HN 0.773 nan 8.230 nan 0.000 0.410 32 G N 4.639 113.426 108.800 -0.022 0.000 2.631 32 G HA2 -0.125 3.835 3.960 0.000 0.000 0.504 32 G HA3 -0.125 3.835 3.960 0.000 0.000 0.504 32 G C -2.243 172.640 174.900 -0.029 0.000 1.306 32 G CA -0.255 44.829 45.100 -0.027 0.000 0.897 32 G HN 0.544 nan 8.290 nan 0.000 0.520 33 P HA 0.116 nan 4.420 nan 0.000 0.229 33 P C 0.668 177.950 177.300 -0.030 0.000 1.160 33 P CA 1.028 64.104 63.100 -0.039 0.000 0.777 33 P CB 0.171 31.835 31.700 -0.061 0.000 0.814 34 K N 0.638 121.025 120.400 -0.023 0.000 2.832 34 K HA 0.330 4.650 4.320 0.000 0.000 0.211 34 K C 0.872 177.463 176.600 -0.014 0.000 1.112 34 K CA -0.381 55.897 56.287 -0.016 0.000 1.108 34 K CB 0.276 32.770 32.500 -0.010 0.000 0.899 34 K HN 0.024 nan 8.250 nan 0.000 0.464 35 G N 0.992 109.783 108.800 -0.016 0.000 2.554 35 G HA2 0.204 4.164 3.960 0.000 0.000 0.238 35 G HA3 0.204 4.164 3.960 0.000 0.000 0.238 35 G C -0.153 174.739 174.900 -0.013 0.000 1.259 35 G CA -0.271 44.820 45.100 -0.014 0.000 0.843 35 G HN 0.132 nan 8.290 nan 0.000 0.582 36 R N 0.074 120.566 120.500 -0.012 0.000 2.643 36 R HA 0.310 4.651 4.340 0.000 0.000 0.272 36 R C 0.617 176.910 176.300 -0.012 0.000 0.995 36 R CA -0.722 55.371 56.100 -0.012 0.000 1.032 36 R CB 0.733 31.026 30.300 -0.011 0.000 1.126 36 R HN 0.617 nan 8.270 nan 0.000 0.505 37 N N -0.252 118.440 118.700 -0.012 0.000 2.445 37 N HA 0.289 5.029 4.740 0.000 0.000 0.264 37 N C -0.916 174.585 175.510 -0.014 0.000 1.227 37 N CA -0.277 52.765 53.050 -0.013 0.000 0.963 37 N CB 1.252 39.731 38.487 -0.013 0.000 1.188 37 N HN 0.040 nan 8.380 nan 0.000 0.491 38 V N 1.640 121.545 119.914 -0.015 0.000 2.447 38 V HA 0.157 4.277 4.120 0.000 0.000 0.292 38 V C -0.096 175.986 176.094 -0.020 0.000 1.021 38 V CA -0.788 61.503 62.300 -0.016 0.000 0.850 38 V CB 1.760 33.574 31.823 -0.015 0.000 1.005 38 V HN 0.329 nan 8.190 nan 0.000 0.426 39 V N 6.721 126.623 119.914 -0.021 0.000 2.530 39 V HA 0.414 4.534 4.120 0.000 0.000 0.282 39 V C 0.028 176.104 176.094 -0.030 0.000 1.048 39 V CA -0.057 62.227 62.300 -0.026 0.000 0.997 39 V CB 1.270 33.079 31.823 -0.024 0.000 0.987 39 V HN 0.656 nan 8.190 nan 0.000 0.477 40 I N 3.464 124.010 120.570 -0.040 0.000 2.382 40 I HA 0.292 4.462 4.170 0.000 0.000 0.286 40 I C -0.153 175.924 176.117 -0.067 0.000 1.002 40 I CA -0.611 60.661 61.300 -0.047 0.000 1.135 40 I CB 1.689 39.661 38.000 -0.046 0.000 1.288 40 I HN 0.528 nan 8.210 nan 0.000 0.448 41 D N 6.988 127.350 120.400 -0.062 0.000 2.472 41 D HA -0.003 4.637 4.640 0.000 0.000 0.248 41 D C -0.287 175.938 176.300 -0.126 0.000 1.174 41 D CA 0.603 54.555 54.000 -0.079 0.000 0.883 41 D CB 0.760 41.527 40.800 -0.055 0.000 1.149 41 D HN 0.231 nan 8.370 nan 0.000 0.488 42 K N 2.683 122.969 120.400 -0.189 0.000 2.213 42 K HA 0.162 4.482 4.320 0.000 0.000 0.270 42 K C 0.708 177.080 176.600 -0.379 0.000 1.002 42 K CA -0.420 55.650 56.287 -0.362 0.000 0.868 42 K CB 1.343 33.571 32.500 -0.454 0.000 1.093 42 K HN 0.348 nan 8.250 nan 0.000 0.454 43 S N 2.704 118.174 115.700 -0.382 0.000 2.528 43 S HA -0.098 4.372 4.470 0.000 0.000 0.244 43 S C -0.067 174.593 174.600 0.100 0.000 0.982 43 S CA 0.857 59.016 58.200 -0.068 0.000 0.953 43 S CB -0.432 62.874 63.200 0.177 0.000 0.754 43 S HN 0.503 nan 8.310 nan 0.000 0.529 44 F N -2.002 117.948 119.950 0.000 0.000 2.689 44 F HA 0.677 5.204 4.527 0.000 0.000 0.332 44 F C 0.291 176.090 175.800 -0.001 0.000 1.209 44 F CA -0.594 57.405 58.000 -0.000 0.000 1.028 44 F CB 0.502 39.502 39.000 -0.000 0.000 1.291 44 F HN 0.078 nan 8.300 nan 0.000 0.500 45 G N 1.338 110.186 108.800 0.081 0.000 2.475 45 G HA2 0.346 4.306 3.960 0.000 0.000 0.223 45 G HA3 0.346 4.306 3.960 0.000 0.000 0.223 45 G C -0.648 174.238 174.900 -0.024 0.000 1.201 45 G CA -0.141 44.980 45.100 0.036 0.000 0.962 45 G HN 1.666 nan 8.290 nan 0.000 0.586 46 A N 1.742 124.543 122.820 -0.032 0.000 2.279 46 A HA 0.846 5.166 4.320 0.000 0.000 0.303 46 A C -1.478 176.061 177.584 -0.076 0.000 1.108 46 A CA -0.339 51.673 52.037 -0.042 0.000 0.830 46 A CB 0.463 19.448 19.000 -0.024 0.000 1.106 46 A HN 0.863 nan 8.150 nan 0.000 0.493 47 P HA 0.175 nan 4.420 nan 0.000 0.272 47 P C -0.712 176.546 177.300 -0.070 0.000 1.230 47 P CA -0.333 62.719 63.100 -0.079 0.000 0.788 47 P CB 0.565 32.231 31.700 -0.057 0.000 0.949 48 R N 2.236 122.689 120.500 -0.078 0.000 2.234 48 R HA 0.382 4.722 4.340 0.000 0.000 0.324 48 R C -0.180 176.095 176.300 -0.042 0.000 1.054 48 R CA -0.453 55.611 56.100 -0.060 0.000 0.912 48 R CB -0.086 30.173 30.300 -0.068 0.000 1.030 48 R HN 0.474 nan 8.270 nan 0.000 0.455 49 I N 3.909 124.460 120.570 -0.032 0.000 2.304 49 I HA 0.184 4.354 4.170 0.000 0.000 0.291 49 I C 0.285 176.390 176.117 -0.020 0.000 1.018 49 I CA -0.160 61.126 61.300 -0.024 0.000 1.260 49 I CB 1.706 39.694 38.000 -0.020 0.000 1.390 49 I HN 0.594 nan 8.210 nan 0.000 0.475 50 T N 5.200 119.743 114.554 -0.019 0.000 2.883 50 T HA 0.399 4.749 4.350 0.000 0.000 0.296 50 T C 0.272 174.963 174.700 -0.014 0.000 1.117 50 T CA -0.470 61.621 62.100 -0.016 0.000 1.006 50 T CB 2.088 70.947 68.868 -0.016 0.000 1.191 50 T HN 0.655 nan 8.240 nan 0.000 0.508 51 K N 0.613 121.006 120.400 -0.012 0.000 2.481 51 K HA 0.138 4.458 4.320 0.000 0.000 0.210 51 K C -0.461 176.133 176.600 -0.011 0.000 1.161 51 K CA -0.207 56.073 56.287 -0.012 0.000 1.023 51 K CB 0.558 33.051 32.500 -0.012 0.000 0.971 51 K HN 0.530 nan 8.250 nan 0.000 0.577 52 D N 1.037 121.431 120.400 -0.009 0.000 2.348 52 D HA 0.027 4.667 4.640 0.000 0.000 0.259 52 D C 1.098 177.394 176.300 -0.008 0.000 1.296 52 D CA 0.112 54.108 54.000 -0.008 0.000 0.931 52 D CB 0.905 41.702 40.800 -0.006 0.000 1.067 52 D HN 0.256 nan 8.370 nan 0.000 0.503 53 G N 2.592 111.387 108.800 -0.008 0.000 2.564 53 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 53 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 53 G C 1.368 176.264 174.900 -0.006 0.000 1.120 53 G CA 0.466 45.561 45.100 -0.008 0.000 0.752 53 G HN 0.487 nan 8.290 nan 0.000 0.558 54 V N 0.830 120.741 119.914 -0.004 0.000 2.725 54 V HA -0.082 4.038 4.120 0.000 0.000 0.247 54 V C 2.815 178.907 176.094 -0.002 0.000 1.058 54 V CA 1.801 64.100 62.300 -0.002 0.000 1.080 54 V CB 0.164 31.987 31.823 -0.000 0.000 0.713 54 V HN 0.420 nan 8.190 nan 0.000 0.465 55 S N -0.018 115.680 115.700 -0.004 0.000 2.436 55 S HA -0.072 4.398 4.470 0.000 0.000 0.228 55 S C 1.921 176.517 174.600 -0.007 0.000 1.014 55 S CA 0.905 59.102 58.200 -0.005 0.000 0.950 55 S CB 0.012 63.208 63.200 -0.007 0.000 0.784 55 S HN 0.354 nan 8.310 nan 0.000 0.504 56 V N 2.415 122.324 119.914 -0.008 0.000 2.283 56 V HA -0.093 4.027 4.120 0.000 0.000 0.243 56 V C 2.908 178.997 176.094 -0.007 0.000 1.039 56 V CA 1.569 63.864 62.300 -0.009 0.000 1.016 56 V CB -1.357 30.460 31.823 -0.010 0.000 0.650 56 V HN 0.555 nan 8.190 nan 0.000 0.449 57 A N 0.036 122.853 122.820 -0.005 0.000 1.948 57 A HA -0.298 4.022 4.320 0.000 0.000 0.220 57 A C 2.246 179.829 177.584 -0.002 0.000 1.177 57 A CA 2.264 54.299 52.037 -0.003 0.000 0.636 57 A CB -0.483 18.516 19.000 -0.002 0.000 0.815 57 A HN 0.599 nan 8.150 nan 0.000 0.449 58 K N -0.640 119.759 120.400 -0.002 0.000 2.097 58 K HA -0.083 4.237 4.320 0.000 0.000 0.205 58 K C 1.602 178.202 176.600 -0.001 0.000 1.050 58 K CA 1.132 57.419 56.287 -0.000 0.000 0.938 58 K CB -0.101 32.400 32.500 0.002 0.000 0.718 58 K HN 0.378 nan 8.250 nan 0.000 0.442 59 E N 0.696 120.893 120.200 -0.004 0.000 2.347 59 E HA -0.055 4.295 4.350 0.000 0.000 0.196 59 E C 0.534 177.131 176.600 -0.005 0.000 1.008 59 E CA 0.488 56.884 56.400 -0.006 0.000 0.852 59 E CB 0.042 29.734 29.700 -0.012 0.000 0.783 59 E HN 0.196 nan 8.360 nan 0.000 0.505 60 I N 1.881 122.448 120.570 -0.004 0.000 2.436 60 I HA 0.102 4.272 4.170 0.000 0.000 0.289 60 I C 0.361 176.477 176.117 -0.002 0.000 1.083 60 I CA 0.215 61.513 61.300 -0.003 0.000 1.372 60 I CB 0.100 38.099 38.000 -0.002 0.000 1.408 60 I HN -0.053 nan 8.210 nan 0.000 0.516 61 E N 7.486 127.685 120.200 -0.001 0.000 2.542 61 E HA 0.322 4.672 4.350 0.000 0.000 0.298 61 E C -1.238 175.362 176.600 -0.000 0.000 0.980 61 E CA -0.451 55.948 56.400 -0.002 0.000 0.792 61 E CB 1.076 30.775 29.700 -0.001 0.000 1.463 61 E HN 0.466 nan 8.360 nan 0.000 0.389 62 L N 2.181 123.405 121.223 0.001 0.000 2.452 62 L HA 0.159 4.499 4.340 0.000 0.000 0.267 62 L C 1.900 178.773 176.870 0.005 0.000 1.188 62 L CA 0.014 54.858 54.840 0.006 0.000 0.821 62 L CB 0.962 43.028 42.059 0.011 0.000 1.102 62 L HN 0.587 nan 8.230 nan 0.000 0.470 63 S N -0.332 115.374 115.700 0.010 0.000 2.377 63 S HA -0.129 4.341 4.470 0.000 0.000 0.223 63 S C 0.757 175.367 174.600 0.016 0.000 1.030 63 S CA 0.269 58.475 58.200 0.010 0.000 0.970 63 S CB -0.149 63.059 63.200 0.013 0.000 0.830 63 S HN 0.783 nan 8.310 nan 0.000 0.473 64 D N 2.115 122.535 120.400 0.032 0.000 2.363 64 D HA 0.060 4.700 4.640 0.000 0.000 0.263 64 D C 0.756 177.085 176.300 0.048 0.000 1.258 64 D CA 0.001 54.038 54.000 0.063 0.000 0.907 64 D CB 0.714 41.567 40.800 0.089 0.000 1.107 64 D HN 0.005 nan 8.370 nan 0.000 0.495 65 K N 3.564 123.963 120.400 -0.000 0.000 2.097 65 K HA -0.236 4.084 4.320 0.000 0.000 0.214 65 K C 1.856 178.312 176.600 -0.239 0.000 1.052 65 K CA 1.511 57.704 56.287 -0.156 0.000 0.932 65 K CB -0.610 31.717 32.500 -0.287 0.000 0.716 65 K HN 0.525 nan 8.250 nan 0.000 0.455 66 F N 1.098 121.036 119.950 -0.019 0.000 2.098 66 F HA -0.084 4.443 4.527 0.000 0.000 0.294 66 F C 2.544 178.335 175.800 -0.016 0.000 1.107 66 F CA 1.135 59.122 58.000 -0.022 0.000 1.234 66 F CB -0.518 38.467 39.000 -0.026 0.000 1.002 66 F HN 0.131 nan 8.300 nan 0.000 0.472 67 E N 0.158 120.461 120.200 0.171 0.000 2.130 67 E HA -0.274 4.076 4.350 0.000 0.000 0.196 67 E C 2.050 178.676 176.600 0.043 0.000 0.998 67 E CA 1.213 57.666 56.400 0.089 0.000 0.806 67 E CB -0.367 29.374 29.700 0.068 0.000 0.738 67 E HN 0.389 nan 8.360 nan 0.000 0.459 68 N N 0.123 118.835 118.700 0.019 0.000 2.188 68 N HA -0.155 4.585 4.740 0.000 0.000 0.184 68 N C 1.879 177.378 175.510 -0.018 0.000 1.018 68 N CA 0.791 53.837 53.050 -0.007 0.000 0.858 68 N CB 0.022 38.494 38.487 -0.025 0.000 0.989 68 N HN 0.169 nan 8.380 nan 0.000 0.426 69 M N 0.174 119.754 119.600 -0.033 0.000 2.117 69 M HA -0.074 4.406 4.480 0.000 0.000 0.262 69 M C 2.183 178.479 176.300 -0.006 0.000 1.065 69 M CA 1.596 56.873 55.300 -0.037 0.000 1.114 69 M CB -0.331 32.229 32.600 -0.066 0.000 1.361 69 M HN 0.193 nan 8.290 nan 0.000 0.408 70 G N -0.470 108.340 108.800 0.016 0.000 2.446 70 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 70 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 70 G C 1.531 176.437 174.900 0.010 0.000 1.168 70 G CA 1.018 46.130 45.100 0.020 0.000 0.771 70 G HN 0.561 nan 8.290 nan 0.000 0.551 71 A N -0.276 122.548 122.820 0.008 0.000 1.873 71 A HA -0.033 4.287 4.320 0.000 0.000 0.215 71 A C 2.394 179.977 177.584 -0.001 0.000 1.186 71 A CA 2.097 54.136 52.037 0.004 0.000 0.616 71 A CB -0.494 18.508 19.000 0.004 0.000 0.823 71 A HN 0.283 nan 8.150 nan 0.000 0.442 72 Q N -0.632 119.164 119.800 -0.006 0.000 2.112 72 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 72 Q C 2.079 178.075 176.000 -0.006 0.000 0.987 72 Q CA 1.828 57.626 55.803 -0.009 0.000 0.858 72 Q CB -0.515 28.213 28.738 -0.017 0.000 0.905 72 Q HN 0.764 nan 8.270 nan 0.000 0.420 73 M N -1.272 118.325 119.600 -0.006 0.000 2.139 73 M HA -0.185 4.295 4.480 0.000 0.000 0.260 73 M C 2.109 178.409 176.300 -0.001 0.000 1.078 73 M CA 1.345 56.643 55.300 -0.003 0.000 1.106 73 M CB -0.492 32.107 32.600 -0.001 0.000 1.275 73 M HN 0.007 nan 8.290 nan 0.000 0.425 74 V N 0.799 120.714 119.914 0.001 0.000 2.250 74 V HA -0.364 3.756 4.120 0.000 0.000 0.253 74 V C 2.358 178.452 176.094 0.000 0.000 1.065 74 V CA 2.563 64.864 62.300 0.002 0.000 1.039 74 V CB -1.022 30.802 31.823 0.003 0.000 0.647 74 V HN 0.549 nan 8.190 nan 0.000 0.446 75 R N 0.991 121.491 120.500 -0.000 0.000 2.127 75 R HA -0.228 4.112 4.340 0.000 0.000 0.238 75 R C 2.019 178.319 176.300 -0.000 0.000 1.134 75 R CA 2.355 58.455 56.100 -0.001 0.000 0.975 75 R CB -0.529 29.771 30.300 -0.001 0.000 0.865 75 R HN 0.680 nan 8.270 nan 0.000 0.447 76 E N -0.082 120.117 120.200 -0.001 0.000 2.028 76 E HA -0.095 4.255 4.350 0.000 0.000 0.190 76 E C 1.810 178.410 176.600 -0.000 0.000 0.984 76 E CA 1.382 57.782 56.400 -0.001 0.000 0.800 76 E CB -0.211 29.488 29.700 -0.002 0.000 0.758 76 E HN 0.149 nan 8.360 nan 0.000 0.448 77 V N 1.199 121.113 119.914 -0.000 0.000 2.233 77 V HA -0.287 3.833 4.120 0.000 0.000 0.247 77 V C 2.427 178.522 176.094 0.000 0.000 1.050 77 V CA 2.096 64.396 62.300 0.000 0.000 1.010 77 V CB -0.883 30.941 31.823 0.001 0.000 0.637 77 V HN 0.548 nan 8.190 nan 0.000 0.444 78 A N -0.179 122.641 122.820 0.000 0.000 2.139 78 A HA -0.238 4.082 4.320 0.000 0.000 0.221 78 A C 2.461 180.045 177.584 0.000 0.000 1.159 78 A CA 2.248 54.285 52.037 0.000 0.000 0.662 78 A CB -0.655 18.345 19.000 -0.000 0.000 0.796 78 A HN 0.724 nan 8.150 nan 0.000 0.463 79 S N -0.779 114.921 115.700 0.001 0.000 2.470 79 S HA -0.047 4.423 4.470 0.000 0.000 0.225 79 S C 1.856 176.457 174.600 0.002 0.000 1.006 79 S CA 0.784 58.985 58.200 0.002 0.000 0.934 79 S CB -0.245 62.956 63.200 0.002 0.000 0.778 79 S HN 0.588 nan 8.310 nan 0.000 0.517 80 R N 0.676 121.177 120.500 0.001 0.000 2.193 80 R HA 0.119 4.459 4.340 0.000 0.000 0.213 80 R C 1.881 178.182 176.300 0.001 0.000 1.055 80 R CA 1.425 57.525 56.100 0.000 0.000 0.995 80 R CB -0.619 29.680 30.300 -0.001 0.000 0.893 80 R HN 0.427 nan 8.270 nan 0.000 0.459 81 T N 0.246 114.800 114.554 0.001 0.000 3.098 81 T HA -0.059 4.291 4.350 0.000 0.000 0.266 81 T C 0.957 175.658 174.700 0.002 0.000 1.145 81 T CA 0.918 63.019 62.100 0.001 0.000 1.092 81 T CB -0.196 68.673 68.868 0.001 0.000 0.908 81 T HN 0.160 nan 8.240 nan 0.000 0.526 82 N N 1.160 119.861 118.700 0.002 0.000 2.313 82 N HA 0.055 4.795 4.740 0.000 0.000 0.207 82 N C 1.119 176.631 175.510 0.003 0.000 1.141 82 N CA -0.022 53.029 53.050 0.003 0.000 0.830 82 N CB 0.055 38.544 38.487 0.004 0.000 1.008 82 N HN 0.355 nan 8.380 nan 0.000 0.481 83 D N 0.223 120.624 120.400 0.002 0.000 2.219 83 D HA -0.136 4.504 4.640 0.000 0.000 0.205 83 D C 0.944 177.246 176.300 0.002 0.000 0.970 83 D CA 1.141 55.142 54.000 0.001 0.000 0.851 83 D CB 0.221 41.021 40.800 -0.000 0.000 0.943 83 D HN 0.330 nan 8.370 nan 0.000 0.488 84 E N 0.075 120.277 120.200 0.003 0.000 2.501 84 E HA 0.268 4.618 4.350 0.000 0.000 0.200 84 E C 0.217 176.820 176.600 0.005 0.000 1.016 84 E CA 0.165 56.568 56.400 0.004 0.000 0.921 84 E CB -0.223 29.480 29.700 0.005 0.000 1.034 84 E HN 0.258 nan 8.360 nan 0.000 0.468 85 A N 0.371 123.193 122.820 0.005 0.000 1.658 85 A HA 0.077 4.397 4.320 0.000 0.000 0.220 85 A C 0.501 178.088 177.584 0.004 0.000 1.266 85 A CA 0.953 52.993 52.037 0.005 0.000 0.697 85 A CB -1.480 17.524 19.000 0.006 0.000 1.180 85 A HN 0.723 nan 8.150 nan 0.000 0.226 86 G N 0.571 109.373 108.800 0.002 0.000 2.548 86 G HA2 0.551 4.511 3.960 0.000 0.000 0.301 86 G HA3 0.551 4.511 3.960 0.000 0.000 0.301 86 G C -0.326 174.573 174.900 -0.002 0.000 1.349 86 G CA 0.140 45.240 45.100 0.000 0.000 0.792 86 G HN 0.340 nan 8.290 nan 0.000 0.481 87 D N -0.086 120.311 120.400 -0.005 0.000 2.400 87 D HA 0.134 4.774 4.640 0.000 0.000 0.242 87 D C 2.129 178.424 176.300 -0.007 0.000 1.077 87 D CA 1.272 55.267 54.000 -0.008 0.000 0.943 87 D CB 0.045 40.838 40.800 -0.012 0.000 0.882 87 D HN 0.478 nan 8.370 nan 0.000 0.529 88 G N -0.477 108.321 108.800 -0.004 0.000 2.421 88 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 88 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 88 G C 1.749 176.647 174.900 -0.003 0.000 1.171 88 G CA 0.961 46.059 45.100 -0.003 0.000 0.775 88 G HN 0.221 nan 8.290 nan 0.000 0.543 89 T N 1.077 115.629 114.554 -0.002 0.000 2.607 89 T HA -0.171 4.179 4.350 0.000 0.000 0.267 89 T C 2.653 177.350 174.700 -0.004 0.000 1.049 89 T CA 2.084 64.183 62.100 -0.002 0.000 1.162 89 T CB -0.656 68.211 68.868 -0.001 0.000 0.863 89 T HN 0.328 nan 8.240 nan 0.000 0.424 90 T N 1.460 116.011 114.554 -0.005 0.000 2.788 90 T HA -0.098 4.252 4.350 0.000 0.000 0.268 90 T C 2.197 176.893 174.700 -0.008 0.000 1.044 90 T CA 1.607 63.703 62.100 -0.007 0.000 1.139 90 T CB -0.551 68.312 68.868 -0.009 0.000 0.867 90 T HN 0.428 nan 8.240 nan 0.000 0.454 91 T N 1.785 116.334 114.554 -0.008 0.000 2.851 91 T HA 0.123 4.473 4.350 0.000 0.000 0.262 91 T C 2.479 177.175 174.700 -0.006 0.000 1.043 91 T CA 0.884 62.979 62.100 -0.009 0.000 1.140 91 T CB -0.491 68.371 68.868 -0.010 0.000 0.872 91 T HN 0.412 nan 8.240 nan 0.000 0.446 92 A N 1.641 124.459 122.820 -0.004 0.000 1.883 92 A HA -0.171 4.149 4.320 0.000 0.000 0.217 92 A C 2.533 180.116 177.584 -0.002 0.000 1.186 92 A CA 2.246 54.282 52.037 -0.002 0.000 0.624 92 A CB -1.372 17.627 19.000 -0.001 0.000 0.822 92 A HN 0.468 nan 8.150 nan 0.000 0.444 93 T N -0.331 114.221 114.554 -0.003 0.000 2.643 93 T HA -0.124 4.226 4.350 0.000 0.000 0.264 93 T C 1.880 176.577 174.700 -0.004 0.000 1.045 93 T CA 1.668 63.766 62.100 -0.003 0.000 1.155 93 T CB -0.569 68.297 68.868 -0.003 0.000 0.863 93 T HN 0.149 nan 8.240 nan 0.000 0.420 94 V N 1.441 121.352 119.914 -0.006 0.000 2.469 94 V HA -0.132 3.988 4.120 0.000 0.000 0.251 94 V C 2.422 178.512 176.094 -0.006 0.000 1.064 94 V CA 1.401 63.697 62.300 -0.007 0.000 1.066 94 V CB -0.701 31.116 31.823 -0.010 0.000 0.667 94 V HN 0.399 nan 8.190 nan 0.000 0.461 95 L N -0.329 120.891 121.223 -0.005 0.000 2.023 95 L HA -0.080 4.260 4.340 0.000 0.000 0.205 95 L C 2.779 179.648 176.870 -0.001 0.000 1.073 95 L CA 1.462 56.299 54.840 -0.004 0.000 0.745 95 L CB -0.804 41.254 42.059 -0.003 0.000 0.900 95 L HN 0.333 nan 8.230 nan 0.000 0.435 96 A N -0.536 122.283 122.820 -0.000 0.000 1.903 96 A HA -0.346 3.974 4.320 0.000 0.000 0.219 96 A C 2.229 179.814 177.584 0.002 0.000 1.191 96 A CA 2.242 54.280 52.037 0.001 0.000 0.638 96 A CB -0.815 18.186 19.000 0.002 0.000 0.823 96 A HN 0.539 nan 8.150 nan 0.000 0.451 97 Q N -0.734 119.066 119.800 0.000 0.000 2.135 97 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 97 Q C 2.225 178.225 176.000 -0.000 0.000 0.981 97 Q CA 1.749 57.552 55.803 0.000 0.000 0.856 97 Q CB -0.317 28.421 28.738 -0.001 0.000 0.902 97 Q HN 0.650 nan 8.270 nan 0.000 0.425 98 A N 0.633 123.452 122.820 -0.001 0.000 1.873 98 A HA -0.138 4.182 4.320 0.000 0.000 0.215 98 A C 1.988 179.572 177.584 0.000 0.000 1.186 98 A CA 1.209 53.245 52.037 -0.002 0.000 0.616 98 A CB -0.605 18.392 19.000 -0.004 0.000 0.823 98 A HN 0.422 nan 8.150 nan 0.000 0.442 99 I N -0.393 120.178 120.570 0.001 0.000 2.142 99 I HA -0.226 3.944 4.170 0.000 0.000 0.240 99 I C 2.386 178.505 176.117 0.004 0.000 1.078 99 I CA 1.254 62.556 61.300 0.003 0.000 1.343 99 I CB -0.427 37.575 38.000 0.004 0.000 1.046 99 I HN 0.148 nan 8.210 nan 0.000 0.405 100 V N 0.843 120.760 119.914 0.005 0.000 2.287 100 V HA -0.327 3.793 4.120 0.000 0.000 0.248 100 V C 2.654 178.751 176.094 0.006 0.000 1.053 100 V CA 2.103 64.407 62.300 0.007 0.000 1.027 100 V CB -0.842 30.986 31.823 0.008 0.000 0.646 100 V HN 0.426 nan 8.190 nan 0.000 0.447 101 R N -0.151 120.351 120.500 0.004 0.000 2.096 101 R HA -0.222 4.118 4.340 0.000 0.000 0.240 101 R C 2.306 178.608 176.300 0.003 0.000 1.139 101 R CA 2.033 58.135 56.100 0.003 0.000 0.952 101 R CB -0.175 30.125 30.300 0.001 0.000 0.854 101 R HN 0.505 nan 8.270 nan 0.000 0.436 102 E N -0.733 119.469 120.200 0.003 0.000 2.076 102 E HA -0.055 4.295 4.350 0.000 0.000 0.190 102 E C 1.899 178.502 176.600 0.004 0.000 0.979 102 E CA 1.126 57.527 56.400 0.003 0.000 0.807 102 E CB -0.507 29.194 29.700 0.002 0.000 0.761 102 E HN 0.564 nan 8.360 nan 0.000 0.454 103 G N 1.931 110.734 108.800 0.005 0.000 2.480 103 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 103 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 103 G C 1.743 176.648 174.900 0.008 0.000 1.200 103 G CA 0.978 46.082 45.100 0.007 0.000 0.782 103 G HN 0.192 nan 8.290 nan 0.000 0.554 104 L N 0.049 121.277 121.223 0.008 0.000 2.042 104 L HA -0.116 4.224 4.340 0.000 0.000 0.210 104 L C 2.922 179.797 176.870 0.007 0.000 1.076 104 L CA 1.392 56.238 54.840 0.009 0.000 0.749 104 L CB -0.467 41.597 42.059 0.010 0.000 0.893 104 L HN 0.171 nan 8.230 nan 0.000 0.432 105 K N 0.226 120.630 120.400 0.005 0.000 2.020 105 K HA -0.241 4.079 4.320 0.000 0.000 0.212 105 K C 2.219 178.822 176.600 0.004 0.000 1.050 105 K CA 1.760 58.050 56.287 0.004 0.000 0.929 105 K CB -0.232 32.269 32.500 0.003 0.000 0.714 105 K HN 0.335 nan 8.250 nan 0.000 0.443 106 A N 0.843 123.666 122.820 0.005 0.000 1.845 106 A HA -0.145 4.175 4.320 0.000 0.000 0.215 106 A C 2.333 179.920 177.584 0.006 0.000 1.195 106 A CA 1.720 53.760 52.037 0.005 0.000 0.616 106 A CB -0.897 18.106 19.000 0.005 0.000 0.832 106 A HN 0.122 nan 8.150 nan 0.000 0.443 107 V N 0.068 119.986 119.914 0.007 0.000 2.277 107 V HA -0.384 3.736 4.120 0.000 0.000 0.253 107 V C 3.067 179.166 176.094 0.008 0.000 1.067 107 V CA 2.393 64.699 62.300 0.009 0.000 1.047 107 V CB -1.327 30.503 31.823 0.011 0.000 0.649 107 V HN 0.667 nan 8.190 nan 0.000 0.447 108 A N -0.287 122.538 122.820 0.007 0.000 1.948 108 A HA -0.158 4.162 4.320 0.000 0.000 0.220 108 A C 2.244 179.831 177.584 0.004 0.000 1.177 108 A CA 2.109 54.150 52.037 0.006 0.000 0.636 108 A CB -0.733 18.269 19.000 0.005 0.000 0.815 108 A HN 0.714 nan 8.150 nan 0.000 0.449 109 A N -2.176 120.646 122.820 0.004 0.000 2.239 109 A HA 0.387 4.707 4.320 0.000 0.000 0.209 109 A C 1.864 179.450 177.584 0.003 0.000 1.171 109 A CA 1.307 53.345 52.037 0.003 0.000 0.768 109 A CB -0.939 18.062 19.000 0.003 0.000 0.790 109 A HN 1.907 nan 8.150 nan 0.000 0.478 110 G N -1.882 106.920 108.800 0.004 0.000 2.254 110 G HA2 -0.249 3.711 3.960 0.000 0.000 0.225 110 G HA3 -0.249 3.711 3.960 0.000 0.000 0.225 110 G C 0.340 175.242 174.900 0.005 0.000 1.003 110 G CA 0.076 45.178 45.100 0.004 0.000 0.622 110 G HN 0.368 nan 8.290 nan 0.000 0.507 111 M N 1.552 121.155 119.600 0.005 0.000 2.245 111 M HA 0.105 4.585 4.480 0.000 0.000 0.335 111 M C 0.834 177.138 176.300 0.007 0.000 1.155 111 M CA 0.068 55.371 55.300 0.005 0.000 1.055 111 M CB 0.213 32.817 32.600 0.005 0.000 1.670 111 M HN 0.361 nan 8.290 nan 0.000 0.447 112 N N 5.250 123.953 118.700 0.006 0.000 2.452 112 N HA 0.098 4.838 4.740 0.000 0.000 0.266 112 N C -1.955 173.560 175.510 0.009 0.000 1.175 112 N CA -1.623 51.432 53.050 0.008 0.000 0.945 112 N CB 0.984 39.475 38.487 0.007 0.000 1.063 112 N HN 0.331 nan 8.380 nan 0.000 0.472 113 P HA -0.169 nan 4.420 nan 0.000 0.215 113 P C 1.603 178.909 177.300 0.011 0.000 1.157 113 P CA 1.328 64.436 63.100 0.012 0.000 0.868 113 P CB 0.171 31.880 31.700 0.015 0.000 0.788 114 M N -0.122 119.485 119.600 0.011 0.000 2.106 114 M HA -0.148 4.332 4.480 0.000 0.000 0.259 114 M C 1.710 178.015 176.300 0.008 0.000 1.068 114 M CA 1.636 56.942 55.300 0.010 0.000 1.100 114 M CB -1.914 30.692 32.600 0.010 0.000 1.351 114 M HN -0.025 nan 8.290 nan 0.000 0.404 115 D N 0.596 121.001 120.400 0.008 0.000 2.084 115 D HA -0.052 4.588 4.640 0.000 0.000 0.196 115 D C 2.361 178.665 176.300 0.007 0.000 0.985 115 D CA 1.020 55.024 54.000 0.007 0.000 0.826 115 D CB -0.293 40.510 40.800 0.006 0.000 0.978 115 D HN 0.312 nan 8.370 nan 0.000 0.456 116 L N 0.942 122.170 121.223 0.007 0.000 2.043 116 L HA -0.199 4.142 4.340 0.000 0.000 0.212 116 L C 2.524 179.399 176.870 0.007 0.000 1.075 116 L CA 1.193 56.037 54.840 0.007 0.000 0.752 116 L CB -0.440 41.623 42.059 0.008 0.000 0.891 116 L HN 0.000 nan 8.230 nan 0.000 0.432 117 K N 0.497 120.902 120.400 0.008 0.000 2.152 117 K HA -0.241 4.079 4.320 0.000 0.000 0.206 117 K C 2.244 178.848 176.600 0.007 0.000 1.048 117 K CA 1.504 57.796 56.287 0.008 0.000 0.933 117 K CB 0.053 32.559 32.500 0.009 0.000 0.721 117 K HN 0.134 nan 8.250 nan 0.000 0.447 118 R N 0.002 120.506 120.500 0.007 0.000 2.055 118 R HA -0.020 4.320 4.340 0.000 0.000 0.228 118 R C 2.313 178.617 176.300 0.007 0.000 1.143 118 R CA 2.037 58.141 56.100 0.007 0.000 0.945 118 R CB -1.227 29.077 30.300 0.006 0.000 0.841 118 R HN 0.210 nan 8.270 nan 0.000 0.429 119 G N 0.504 109.308 108.800 0.006 0.000 2.479 119 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 119 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 119 G C 1.476 176.380 174.900 0.007 0.000 1.115 119 G CA 1.080 46.184 45.100 0.006 0.000 0.757 119 G HN 0.369 nan 8.290 nan 0.000 0.560 120 I N 0.295 120.869 120.570 0.007 0.000 2.333 120 I HA -0.045 4.125 4.170 0.000 0.000 0.246 120 I C 2.139 178.260 176.117 0.007 0.000 1.106 120 I CA 0.769 62.073 61.300 0.007 0.000 1.411 120 I CB -0.037 37.967 38.000 0.007 0.000 1.082 120 I HN 0.008 nan 8.210 nan 0.000 0.420 121 D N 0.385 120.789 120.400 0.007 0.000 2.117 121 D HA -0.123 4.517 4.640 0.000 0.000 0.198 121 D C 2.316 178.620 176.300 0.007 0.000 0.982 121 D CA 1.035 55.039 54.000 0.007 0.000 0.828 121 D CB -0.176 40.628 40.800 0.006 0.000 0.967 121 D HN 0.080 nan 8.370 nan 0.000 0.464 122 V N 1.603 121.522 119.914 0.007 0.000 2.216 122 V HA -0.268 3.852 4.120 0.000 0.000 0.242 122 V C 2.581 178.680 176.094 0.008 0.000 1.042 122 V CA 2.065 64.370 62.300 0.007 0.000 0.991 122 V CB -0.999 30.828 31.823 0.007 0.000 0.633 122 V HN 0.201 nan 8.190 nan 0.000 0.449 123 A N -0.699 122.126 122.820 0.008 0.000 1.971 123 A HA -0.339 3.981 4.320 0.000 0.000 0.222 123 A C 2.319 179.909 177.584 0.010 0.000 1.182 123 A CA 2.972 55.015 52.037 0.009 0.000 0.649 123 A CB -1.173 17.832 19.000 0.009 0.000 0.818 123 A HN 0.578 nan 8.150 nan 0.000 0.458 124 T N -0.216 114.343 114.554 0.009 0.000 2.737 124 T HA 0.043 4.393 4.350 0.000 0.000 0.265 124 T C 2.265 176.971 174.700 0.010 0.000 1.038 124 T CA 1.605 63.710 62.100 0.009 0.000 1.144 124 T CB -0.475 68.397 68.868 0.008 0.000 0.866 124 T HN 0.666 nan 8.240 nan 0.000 0.434 125 A N 1.940 124.765 122.820 0.009 0.000 1.908 125 A HA -0.143 4.177 4.320 0.000 0.000 0.218 125 A C 2.276 179.867 177.584 0.012 0.000 1.181 125 A CA 1.346 53.389 52.037 0.010 0.000 0.627 125 A CB -0.371 18.634 19.000 0.009 0.000 0.818 125 A HN 0.252 nan 8.150 nan 0.000 0.445 126 K N -0.347 120.060 120.400 0.012 0.000 2.152 126 K HA -0.084 4.236 4.320 0.000 0.000 0.206 126 K C 1.909 178.518 176.600 0.016 0.000 1.048 126 K CA 1.466 57.761 56.287 0.013 0.000 0.933 126 K CB -0.487 32.021 32.500 0.013 0.000 0.721 126 K HN 0.424 nan 8.250 nan 0.000 0.447 127 V N 0.484 120.407 119.914 0.015 0.000 2.500 127 V HA -0.103 4.017 4.120 0.000 0.000 0.243 127 V C 2.312 178.417 176.094 0.018 0.000 1.039 127 V CA 0.744 63.055 62.300 0.017 0.000 1.053 127 V CB -0.152 31.680 31.823 0.015 0.000 0.695 127 V HN -0.084 nan 8.190 nan 0.000 0.463 128 V N 0.701 120.624 119.914 0.015 0.000 2.828 128 V HA -0.263 3.857 4.120 0.000 0.000 0.260 128 V C 2.314 178.419 176.094 0.018 0.000 1.101 128 V CA 2.320 64.629 62.300 0.015 0.000 1.123 128 V CB -0.492 31.338 31.823 0.013 0.000 0.704 128 V HN 0.720 nan 8.190 nan 0.000 0.493 129 E N 0.438 120.649 120.200 0.018 0.000 2.079 129 E HA -0.029 4.321 4.350 0.000 0.000 0.191 129 E C 2.217 178.831 176.600 0.024 0.000 0.961 129 E CA 0.815 57.227 56.400 0.019 0.000 0.823 129 E CB -0.199 29.511 29.700 0.017 0.000 0.789 129 E HN 0.454 nan 8.360 nan 0.000 0.459 130 A N 0.925 123.760 122.820 0.024 0.000 2.194 130 A HA -0.139 4.181 4.320 0.000 0.000 0.220 130 A C 1.974 179.579 177.584 0.036 0.000 1.162 130 A CA 0.947 53.002 52.037 0.029 0.000 0.674 130 A CB -0.552 18.465 19.000 0.029 0.000 0.789 130 A HN 0.375 nan 8.150 nan 0.000 0.470 131 I N -0.817 119.773 120.570 0.033 0.000 2.270 131 I HA -0.152 4.018 4.170 0.000 0.000 0.239 131 I C 2.252 178.395 176.117 0.044 0.000 1.080 131 I CA 0.893 62.216 61.300 0.038 0.000 1.383 131 I CB -0.133 37.885 38.000 0.030 0.000 1.097 131 I HN 0.156 nan 8.210 nan 0.000 0.420 132 K N 0.584 121.006 120.400 0.036 0.000 2.044 132 K HA -0.180 4.140 4.320 0.000 0.000 0.210 132 K C 1.633 178.257 176.600 0.039 0.000 1.049 132 K CA 1.795 58.104 56.287 0.036 0.000 0.927 132 K CB -0.946 31.571 32.500 0.028 0.000 0.713 132 K HN 0.390 nan 8.250 nan 0.000 0.443 133 S N 0.102 115.823 115.700 0.035 0.000 3.305 133 S HA 0.317 4.787 4.470 0.000 0.000 0.248 133 S C 0.659 175.286 174.600 0.045 0.000 1.288 133 S CA 0.267 58.488 58.200 0.034 0.000 1.249 133 S CB -0.187 63.031 63.200 0.029 0.000 1.116 133 S HN 0.316 nan 8.310 nan 0.000 0.465 134 A N -0.606 122.248 122.820 0.058 0.000 2.487 134 A HA 0.643 4.963 4.320 0.000 0.000 0.192 134 A C 0.435 178.088 177.584 0.115 0.000 1.709 134 A CA 0.103 52.189 52.037 0.081 0.000 1.105 134 A CB -0.416 18.637 19.000 0.087 0.000 1.081 134 A HN 1.078 nan 8.150 nan 0.000 0.445 135 A N 1.144 124.022 122.820 0.096 0.000 2.260 135 A HA 0.654 4.974 4.320 0.000 0.000 0.308 135 A C 0.246 177.879 177.584 0.082 0.000 1.254 135 A CA -0.474 51.636 52.037 0.122 0.000 0.874 135 A CB 0.122 19.178 19.000 0.093 0.000 1.153 135 A HN 0.425 nan 8.150 nan 0.000 0.527 136 R N 2.835 123.384 120.500 0.082 0.000 2.489 136 R HA 0.274 4.614 4.340 0.000 0.000 0.287 136 R C -2.469 173.839 176.300 0.013 0.000 1.053 136 R CA -1.174 54.914 56.100 -0.021 0.000 1.036 136 R CB 0.135 30.332 30.300 -0.171 0.000 0.966 136 R HN 0.468 nan 8.270 nan 0.000 0.432 137 P HA 0.115 nan 4.420 nan 0.000 0.274 137 P C -0.782 176.519 177.300 0.002 0.000 1.246 137 P CA -0.399 62.705 63.100 0.005 0.000 0.795 137 P CB 0.745 32.444 31.700 -0.001 0.000 1.006 138 V N 2.245 122.164 119.914 0.009 0.000 2.439 138 V HA 0.243 4.363 4.120 0.000 0.000 0.277 138 V C 0.597 176.692 176.094 0.003 0.000 1.008 138 V CA -0.192 62.112 62.300 0.007 0.000 0.846 138 V CB 0.410 32.243 31.823 0.018 0.000 1.031 138 V HN 0.692 nan 8.190 nan 0.000 0.441 139 N N 1.921 120.619 118.700 -0.003 0.000 2.594 139 N HA 0.089 4.829 4.740 0.000 0.000 0.237 139 N C 0.415 175.920 175.510 -0.007 0.000 1.057 139 N CA -0.595 52.453 53.050 -0.005 0.000 0.883 139 N CB 0.392 38.876 38.487 -0.005 0.000 1.538 139 N HN 0.518 nan 8.380 nan 0.000 0.451 140 D N 1.357 121.751 120.400 -0.010 0.000 2.419 140 D HA 0.057 4.697 4.640 0.000 0.000 0.236 140 D C 0.392 176.685 176.300 -0.011 0.000 1.165 140 D CA 0.358 54.351 54.000 -0.011 0.000 0.882 140 D CB 1.621 42.413 40.800 -0.013 0.000 1.201 140 D HN 0.011 nan 8.370 nan 0.000 0.443 141 S N 0.299 115.991 115.700 -0.013 0.000 2.522 141 S HA -0.084 4.386 4.470 0.000 0.000 0.227 141 S C 1.801 176.392 174.600 -0.015 0.000 0.986 141 S CA 0.775 58.965 58.200 -0.016 0.000 0.929 141 S CB 0.095 63.284 63.200 -0.019 0.000 0.769 141 S HN 0.528 nan 8.310 nan 0.000 0.529 142 S N 1.147 116.839 115.700 -0.013 0.000 2.446 142 S HA 0.068 4.538 4.470 0.000 0.000 0.225 142 S C 1.472 176.068 174.600 -0.008 0.000 1.016 142 S CA 0.244 58.437 58.200 -0.011 0.000 0.943 142 S CB -0.190 63.003 63.200 -0.012 0.000 0.786 142 S HN 0.543 nan 8.310 nan 0.000 0.508 143 E N 1.353 121.549 120.200 -0.008 0.000 2.042 143 E HA 0.077 4.427 4.350 0.000 0.000 0.189 143 E C 1.922 178.523 176.600 0.003 0.000 0.974 143 E CA 0.721 57.120 56.400 -0.002 0.000 0.806 143 E CB -0.373 29.323 29.700 -0.005 0.000 0.769 143 E HN 0.219 nan 8.360 nan 0.000 0.451 144 V N 1.361 121.274 119.914 -0.002 0.000 2.828 144 V HA -0.234 3.886 4.120 0.000 0.000 0.260 144 V C 1.943 178.033 176.094 -0.007 0.000 1.101 144 V CA 1.772 64.070 62.300 -0.003 0.000 1.123 144 V CB -0.498 31.320 31.823 -0.008 0.000 0.704 144 V HN 0.341 nan 8.190 nan 0.000 0.493 145 A N -0.975 121.840 122.820 -0.009 0.000 2.169 145 A HA 0.006 4.326 4.320 0.000 0.000 0.210 145 A C 2.047 179.629 177.584 -0.002 0.000 1.168 145 A CA 0.871 52.899 52.037 -0.014 0.000 0.813 145 A CB -0.034 18.953 19.000 -0.022 0.000 0.861 145 A HN 0.515 nan 8.150 nan 0.000 0.481 146 Q N -0.566 119.238 119.800 0.006 0.000 2.250 146 Q HA 0.062 4.402 4.340 0.000 0.000 0.200 146 Q C 1.415 177.432 176.000 0.027 0.000 0.941 146 Q CA 1.592 57.406 55.803 0.018 0.000 0.872 146 Q CB -0.072 28.678 28.738 0.021 0.000 0.965 146 Q HN 0.237 nan 8.270 nan 0.000 0.480 147 V N 0.028 119.958 119.914 0.026 0.000 2.951 147 V HA 0.040 4.160 4.120 0.000 0.000 0.255 147 V C 1.909 178.016 176.094 0.021 0.000 1.088 147 V CA 1.487 63.807 62.300 0.032 0.000 1.109 147 V CB -0.127 31.717 31.823 0.035 0.000 0.724 147 V HN 0.568 nan 8.190 nan 0.000 0.471 148 G N -0.795 108.011 108.800 0.012 0.000 2.464 148 G HA2 -0.138 3.822 3.960 0.000 0.000 0.217 148 G HA3 -0.138 3.822 3.960 0.000 0.000 0.217 148 G C 1.663 176.569 174.900 0.010 0.000 1.138 148 G CA 1.238 46.341 45.100 0.005 0.000 0.793 148 G HN 0.438 nan 8.290 nan 0.000 0.539 149 T N 1.144 115.706 114.554 0.015 0.000 2.770 149 T HA 0.058 4.408 4.350 0.000 0.000 0.258 149 T C 2.409 177.126 174.700 0.027 0.000 1.039 149 T CA 0.496 62.610 62.100 0.024 0.000 1.143 149 T CB -0.122 68.761 68.868 0.025 0.000 0.866 149 T HN 0.177 nan 8.240 nan 0.000 0.428 150 I N 1.202 121.789 120.570 0.028 0.000 2.194 150 I HA -0.186 3.984 4.170 0.000 0.000 0.246 150 I C 2.408 178.538 176.117 0.022 0.000 1.093 150 I CA 1.037 62.355 61.300 0.029 0.000 1.355 150 I CB -0.333 37.689 38.000 0.036 0.000 1.046 150 I HN 0.154 nan 8.210 nan 0.000 0.413 151 S N 0.141 115.853 115.700 0.021 0.000 2.595 151 S HA 0.036 4.506 4.470 0.000 0.000 0.235 151 S C 1.322 175.932 174.600 0.017 0.000 0.974 151 S CA 0.921 59.130 58.200 0.016 0.000 0.942 151 S CB -0.141 63.068 63.200 0.015 0.000 0.766 151 S HN 0.521 nan 8.310 nan 0.000 0.536 152 A N 0.820 123.654 122.820 0.022 0.000 2.631 152 A HA 0.434 4.754 4.320 0.000 0.000 0.294 152 A C 0.518 178.118 177.584 0.027 0.000 1.156 152 A CA -0.467 51.586 52.037 0.027 0.000 0.963 152 A CB -0.408 18.614 19.000 0.037 0.000 1.202 152 A HN 0.498 nan 8.150 nan 0.000 0.523 153 N N -1.241 117.471 118.700 0.020 0.000 2.713 153 N HA -0.252 4.488 4.740 0.000 0.000 0.251 153 N C 0.813 176.336 175.510 0.022 0.000 1.117 153 N CA 0.998 54.058 53.050 0.017 0.000 0.770 153 N CB -0.889 37.605 38.487 0.012 0.000 1.137 153 N HN 1.385 nan 8.380 nan 0.000 0.566 154 G N -0.573 108.244 108.800 0.028 0.000 2.192 154 G HA2 -0.230 3.730 3.960 0.000 0.000 0.193 154 G HA3 -0.230 3.730 3.960 0.000 0.000 0.193 154 G C -0.346 174.580 174.900 0.044 0.000 0.999 154 G CA -0.177 44.943 45.100 0.032 0.000 0.659 154 G HN 0.351 nan 8.290 nan 0.000 0.503 155 E N 1.957 122.190 120.200 0.054 0.000 1.774 155 E HA 0.246 4.596 4.350 0.000 0.000 0.265 155 E C 1.622 178.282 176.600 0.100 0.000 1.207 155 E CA 0.528 56.980 56.400 0.086 0.000 1.054 155 E CB 0.127 29.886 29.700 0.099 0.000 1.074 155 E HN 0.521 nan 8.360 nan 0.000 0.433 156 S N 1.757 117.512 115.700 0.093 0.000 2.465 156 S HA -0.196 4.274 4.470 0.000 0.000 0.241 156 S C 1.533 176.192 174.600 0.099 0.000 1.000 156 S CA 0.518 58.764 58.200 0.077 0.000 0.964 156 S CB -0.231 63.010 63.200 0.068 0.000 0.763 156 S HN 0.540 nan 8.310 nan 0.000 0.512 157 F N 2.129 122.081 119.950 0.003 0.000 2.163 157 F HA 0.154 4.681 4.527 0.000 0.000 0.297 157 F C 1.735 177.537 175.800 0.002 0.000 1.094 157 F CA 0.875 58.876 58.000 0.002 0.000 1.290 157 F CB -0.197 38.804 39.000 0.001 0.000 1.017 157 F HN 0.100 nan 8.300 nan 0.000 0.483 158 I N -0.223 120.379 120.570 0.052 0.000 2.617 158 I HA -0.054 4.116 4.170 0.000 0.000 0.256 158 I C 2.631 178.703 176.117 -0.074 0.000 1.167 158 I CA 0.923 62.200 61.300 -0.038 0.000 1.469 158 I CB -1.092 36.949 38.000 0.068 0.000 1.098 158 I HN 0.250 nan 8.210 nan 0.000 0.436 159 G N 0.043 108.820 108.800 -0.039 0.000 2.422 159 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 159 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 159 G C 1.640 176.498 174.900 -0.070 0.000 1.146 159 G CA 0.345 45.424 45.100 -0.035 0.000 0.769 159 G HN 0.263 nan 8.290 nan 0.000 0.547 160 Q N -0.625 119.105 119.800 -0.116 0.000 2.163 160 Q HA -0.015 4.325 4.340 0.000 0.000 0.198 160 Q C 2.656 178.548 176.000 -0.179 0.000 0.954 160 Q CA 0.957 56.680 55.803 -0.134 0.000 0.851 160 Q CB -0.074 28.578 28.738 -0.145 0.000 0.928 160 Q HN 0.405 nan 8.270 nan 0.000 0.459 161 Q N 0.699 120.331 119.800 -0.280 0.000 2.077 161 Q HA -0.118 4.222 4.340 0.000 0.000 0.206 161 Q C 1.935 177.849 176.000 -0.143 0.000 0.989 161 Q CA 1.564 57.203 55.803 -0.272 0.000 0.853 161 Q CB -0.274 28.254 28.738 -0.350 0.000 0.907 161 Q HN 0.400 nan 8.270 nan 0.000 0.418 162 I N -0.504 120.002 120.570 -0.106 0.000 2.286 162 I HA -0.218 3.952 4.170 0.000 0.000 0.245 162 I C 2.137 178.221 176.117 -0.055 0.000 1.104 162 I CA 0.911 62.173 61.300 -0.063 0.000 1.397 162 I CB -0.467 37.508 38.000 -0.042 0.000 1.072 162 I HN 0.196 nan 8.210 nan 0.000 0.417 163 A N 0.310 123.095 122.820 -0.058 0.000 1.948 163 A HA -0.307 4.013 4.320 0.000 0.000 0.220 163 A C 2.209 179.765 177.584 -0.047 0.000 1.177 163 A CA 2.272 54.282 52.037 -0.046 0.000 0.636 163 A CB -0.674 18.298 19.000 -0.045 0.000 0.815 163 A HN 0.464 nan 8.150 nan 0.000 0.449 164 E N -0.300 119.863 120.200 -0.063 0.000 2.007 164 E HA -0.085 4.265 4.350 0.000 0.000 0.194 164 E C 2.214 178.787 176.600 -0.045 0.000 0.999 164 E CA 1.486 57.852 56.400 -0.057 0.000 0.811 164 E CB -0.409 29.246 29.700 -0.075 0.000 0.762 164 E HN 0.500 nan 8.360 nan 0.000 0.450 165 A N 0.285 123.077 122.820 -0.048 0.000 1.958 165 A HA -0.276 4.044 4.320 0.000 0.000 0.221 165 A C 2.249 179.815 177.584 -0.030 0.000 1.178 165 A CA 2.093 54.108 52.037 -0.037 0.000 0.642 165 A CB -0.640 18.338 19.000 -0.037 0.000 0.816 165 A HN 0.433 nan 8.150 nan 0.000 0.453 166 M N -1.561 118.022 119.600 -0.029 0.000 2.156 166 M HA -0.105 4.375 4.480 0.000 0.000 0.264 166 M C 2.103 178.391 176.300 -0.021 0.000 1.067 166 M CA 1.328 56.614 55.300 -0.023 0.000 1.131 166 M CB 0.011 32.599 32.600 -0.021 0.000 1.368 166 M HN 0.455 nan 8.290 nan 0.000 0.416 167 Q N -0.514 119.271 119.800 -0.024 0.000 2.431 167 Q HA -0.078 4.262 4.340 0.000 0.000 0.210 167 Q C 1.091 177.079 176.000 -0.020 0.000 0.958 167 Q CA 0.536 56.327 55.803 -0.021 0.000 0.957 167 Q CB 0.256 28.980 28.738 -0.023 0.000 1.007 167 Q HN 0.296 nan 8.270 nan 0.000 0.511 168 R N -1.798 118.689 120.500 -0.021 0.000 2.435 168 R HA 0.116 4.456 4.340 0.000 0.000 0.221 168 R C 0.574 176.863 176.300 -0.018 0.000 0.885 168 R CA 0.445 56.534 56.100 -0.019 0.000 1.018 168 R CB 1.237 31.524 30.300 -0.022 0.000 1.259 168 R HN 0.009 nan 8.270 nan 0.000 0.597 169 V N -0.001 119.902 119.914 -0.018 0.000 3.070 169 V HA 0.468 4.588 4.120 0.000 0.000 0.355 169 V C 0.055 176.140 176.094 -0.015 0.000 1.400 169 V CA -0.188 62.102 62.300 -0.017 0.000 1.170 169 V CB 0.387 32.198 31.823 -0.020 0.000 1.169 169 V HN 0.400 nan 8.190 nan 0.000 0.554 170 G N 1.619 110.411 108.800 -0.013 0.000 2.757 170 G HA2 -0.227 3.733 3.960 0.000 0.000 0.686 170 G HA3 -0.227 3.733 3.960 0.000 0.000 0.686 170 G C 0.252 175.146 174.900 -0.010 0.000 1.452 170 G CA 0.018 45.112 45.100 -0.011 0.000 0.922 170 G HN 0.256 nan 8.290 nan 0.000 0.588 171 N N 0.690 119.385 118.700 -0.008 0.000 2.334 171 N HA -0.062 4.678 4.740 0.000 0.000 0.187 171 N C 1.199 176.706 175.510 -0.005 0.000 1.016 171 N CA 1.777 54.823 53.050 -0.007 0.000 0.879 171 N CB 0.089 38.573 38.487 -0.004 0.000 0.965 171 N HN 0.753 nan 8.380 nan 0.000 0.438 172 E N -0.486 119.711 120.200 -0.005 0.000 3.582 172 E HA 0.285 4.635 4.350 0.000 0.000 0.217 172 E C 0.591 177.187 176.600 -0.007 0.000 1.092 172 E CA -0.314 56.084 56.400 -0.004 0.000 1.365 172 E CB 0.491 30.191 29.700 0.000 0.000 1.278 172 E HN 0.151 nan 8.360 nan 0.000 0.439 173 G N 0.463 109.256 108.800 -0.011 0.000 2.975 173 G HA2 0.309 4.269 3.960 0.000 0.000 0.159 173 G HA3 0.309 4.269 3.960 0.000 0.000 0.159 173 G C -0.320 174.568 174.900 -0.020 0.000 1.525 173 G CA -0.253 44.837 45.100 -0.016 0.000 1.075 173 G HN 0.163 nan 8.290 nan 0.000 0.574 174 V N 0.653 120.552 119.914 -0.026 0.000 2.538 174 V HA 0.506 4.626 4.120 0.000 0.000 0.265 174 V C -0.739 175.336 176.094 -0.031 0.000 0.977 174 V CA -0.671 61.610 62.300 -0.032 0.000 0.852 174 V CB 0.060 31.855 31.823 -0.047 0.000 1.058 174 V HN 0.432 nan 8.190 nan 0.000 0.462 175 I N 4.416 124.971 120.570 -0.025 0.000 2.713 175 I HA 0.597 4.767 4.170 0.000 0.000 0.300 175 I C 0.315 176.419 176.117 -0.021 0.000 1.009 175 I CA -0.082 61.204 61.300 -0.023 0.000 1.305 175 I CB 1.948 39.936 38.000 -0.020 0.000 1.430 175 I HN 0.492 nan 8.210 nan 0.000 0.546 176 T N 3.733 118.276 114.554 -0.019 0.000 3.223 176 T HA 0.129 4.479 4.350 0.000 0.000 0.334 176 T C -0.553 174.142 174.700 -0.008 0.000 0.940 176 T CA -0.352 61.740 62.100 -0.014 0.000 1.272 176 T CB 0.794 69.650 68.868 -0.020 0.000 0.982 176 T HN 0.383 nan 8.240 nan 0.000 0.512 177 V N 2.781 122.692 119.914 -0.004 0.000 2.599 177 V HA 0.375 4.495 4.120 0.000 0.000 0.300 177 V C -0.079 176.018 176.094 0.006 0.000 1.034 177 V CA 0.956 63.257 62.300 0.002 0.000 1.115 177 V CB 0.782 32.609 31.823 0.007 0.000 0.934 177 V HN 0.840 nan 8.190 nan 0.000 0.485 178 E N 3.465 123.670 120.200 0.009 0.000 2.408 178 E HA 0.448 4.798 4.350 0.000 0.000 0.275 178 E C -1.126 175.483 176.600 0.015 0.000 0.935 178 E CA -0.820 55.585 56.400 0.009 0.000 0.775 178 E CB 2.032 31.735 29.700 0.004 0.000 1.277 178 E HN 0.835 nan 8.360 nan 0.000 0.455 179 E N 1.055 121.263 120.200 0.013 0.000 2.373 179 E HA 0.183 4.533 4.350 0.000 0.000 0.263 179 E C -0.249 176.359 176.600 0.013 0.000 1.073 179 E CA -0.265 56.144 56.400 0.015 0.000 0.894 179 E CB 0.827 30.534 29.700 0.011 0.000 1.008 179 E HN 0.226 nan 8.360 nan 0.000 0.420 180 N N 0.171 118.880 118.700 0.016 0.000 3.223 180 N HA 0.231 4.971 4.740 0.000 0.000 0.350 180 N C 0.141 175.657 175.510 0.010 0.000 1.425 180 N CA -0.346 52.712 53.050 0.014 0.000 0.668 180 N CB 0.788 39.287 38.487 0.020 0.000 1.435 180 N HN 0.211 nan 8.380 nan 0.000 0.569 181 K N -0.542 119.864 120.400 0.009 0.000 2.758 181 K HA 0.370 4.690 4.320 0.000 0.000 0.247 181 K C 1.068 177.671 176.600 0.004 0.000 1.155 181 K CA -0.154 56.136 56.287 0.005 0.000 1.011 181 K CB -1.048 31.454 32.500 0.004 0.000 1.633 181 K HN 0.479 nan 8.250 nan 0.000 0.438 182 G N 1.574 110.376 108.800 0.004 0.000 2.553 182 G HA2 0.289 4.249 3.960 0.000 0.000 0.278 182 G HA3 0.289 4.249 3.960 0.000 0.000 0.278 182 G C -0.004 174.897 174.900 0.002 0.000 1.349 182 G CA -0.542 44.558 45.100 0.001 0.000 1.037 182 G HN 0.136 nan 8.290 nan 0.000 0.508 183 M N 1.622 121.219 119.600 -0.005 0.000 3.709 183 M HA 0.224 4.704 4.480 0.000 0.000 0.197 183 M C -0.188 176.112 176.300 0.001 0.000 1.511 183 M CA 0.387 55.679 55.300 -0.014 0.000 1.688 183 M CB -0.421 32.160 32.600 -0.031 0.000 1.109 183 M HN 0.401 nan 8.290 nan 0.000 0.561 184 E N -0.230 119.983 120.200 0.022 0.000 2.241 184 E HA 0.441 4.791 4.350 0.000 0.000 0.263 184 E C -1.365 175.280 176.600 0.074 0.000 0.882 184 E CA -0.580 55.847 56.400 0.045 0.000 0.769 184 E CB 1.198 30.918 29.700 0.033 0.000 1.185 184 E HN 0.158 nan 8.360 nan 0.000 0.415 185 T N 3.117 117.750 114.554 0.132 0.000 2.771 185 T HA 0.452 4.802 4.350 0.000 0.000 0.281 185 T C -0.295 174.464 174.700 0.098 0.000 0.982 185 T CA -0.737 61.459 62.100 0.159 0.000 0.978 185 T CB 1.004 70.083 68.868 0.352 0.000 0.930 185 T HN 0.570 nan 8.240 nan 0.000 0.447 186 E N 0.607 120.837 120.200 0.050 0.000 2.408 186 E HA 0.636 4.986 4.350 0.000 0.000 0.275 186 E C -1.527 175.072 176.600 -0.001 0.000 0.935 186 E CA -1.272 55.140 56.400 0.019 0.000 0.775 186 E CB 1.668 31.379 29.700 0.019 0.000 1.277 186 E HN 0.243 nan 8.360 nan 0.000 0.455 187 V N 1.537 121.442 119.914 -0.015 0.000 2.235 187 V HA 0.236 4.356 4.120 0.000 0.000 0.266 187 V C -0.124 175.960 176.094 -0.017 0.000 1.055 187 V CA -0.598 61.689 62.300 -0.022 0.000 0.844 187 V CB 0.096 31.896 31.823 -0.038 0.000 1.097 187 V HN 0.638 nan 8.190 nan 0.000 0.453 188 E N 1.654 121.847 120.200 -0.012 0.000 2.369 188 E HA 0.459 4.809 4.350 0.000 0.000 0.255 188 E C -0.660 175.931 176.600 -0.015 0.000 1.172 188 E CA -0.349 56.044 56.400 -0.011 0.000 0.932 188 E CB 1.941 31.637 29.700 -0.008 0.000 1.040 188 E HN 0.388 nan 8.360 nan 0.000 0.454 189 V N 2.802 122.707 119.914 -0.014 0.000 2.384 189 V HA 0.102 4.222 4.120 0.000 0.000 0.257 189 V C -0.056 176.028 176.094 -0.017 0.000 0.969 189 V CA -0.506 61.784 62.300 -0.017 0.000 0.910 189 V CB 0.528 32.341 31.823 -0.017 0.000 1.150 189 V HN 0.385 nan 8.190 nan 0.000 0.481 190 V N 0.979 120.882 119.914 -0.018 0.000 3.566 190 V HA 0.157 4.277 4.120 0.000 0.000 0.301 190 V C 0.704 176.785 176.094 -0.022 0.000 1.105 190 V CA -0.389 61.900 62.300 -0.018 0.000 1.142 190 V CB 0.558 32.369 31.823 -0.019 0.000 1.107 190 V HN 0.701 nan 8.190 nan 0.000 0.481 191 E N 1.878 122.066 120.200 -0.020 0.000 2.035 191 E HA 0.566 4.916 4.350 0.000 0.000 0.271 191 E C 0.128 176.710 176.600 -0.031 0.000 0.953 191 E CA 0.074 56.461 56.400 -0.022 0.000 0.777 191 E CB 1.232 30.923 29.700 -0.015 0.000 1.104 191 E HN 0.859 nan 8.360 nan 0.000 0.408 192 G N 1.476 110.248 108.800 -0.045 0.000 2.866 192 G HA2 0.702 4.662 3.960 0.000 0.000 0.289 192 G HA3 0.702 4.662 3.960 0.000 0.000 0.289 192 G C -0.935 173.906 174.900 -0.099 0.000 1.396 192 G CA -0.581 44.478 45.100 -0.068 0.000 0.848 192 G HN 0.352 nan 8.290 nan 0.000 0.515 193 M N -0.773 118.728 119.600 -0.166 0.000 2.745 193 M HA 0.604 5.084 4.480 0.000 0.000 0.290 193 M C -1.659 174.419 176.300 -0.370 0.000 1.262 193 M CA -0.807 54.348 55.300 -0.243 0.000 0.795 193 M CB 2.756 35.192 32.600 -0.272 0.000 1.758 193 M HN 0.484 nan 8.290 nan 0.000 0.461 194 Q N 2.123 121.668 119.800 -0.425 0.000 2.759 194 Q HA 0.264 4.604 4.340 0.000 0.000 0.225 194 Q C -1.865 173.951 176.000 -0.307 0.000 0.823 194 Q CA -0.204 55.355 55.803 -0.407 0.000 0.828 194 Q CB 0.940 29.564 28.738 -0.189 0.000 1.425 194 Q HN 0.581 nan 8.270 nan 0.000 0.449 195 F N 1.222 121.157 119.950 -0.025 0.000 2.313 195 F HA 0.136 4.663 4.527 0.000 0.000 0.288 195 F C 1.508 177.291 175.800 -0.028 0.000 1.274 195 F CA 0.063 58.041 58.000 -0.036 0.000 1.241 195 F CB 0.305 39.279 39.000 -0.044 0.000 1.409 195 F HN 0.391 nan 8.300 nan 0.000 0.511 196 D N -0.262 120.259 120.400 0.200 0.000 2.593 196 D HA 0.203 4.843 4.640 0.000 0.000 0.241 196 D C -0.117 176.229 176.300 0.076 0.000 1.257 196 D CA 0.150 54.212 54.000 0.102 0.000 0.828 196 D CB 0.297 41.152 40.800 0.091 0.000 1.049 196 D HN 0.330 nan 8.370 nan 0.000 0.490 197 R N -0.939 119.616 120.500 0.093 0.000 2.854 197 R HA 0.616 4.956 4.340 0.000 0.000 0.271 197 R C 0.379 176.680 176.300 0.001 0.000 0.994 197 R CA -0.639 55.475 56.100 0.023 0.000 0.945 197 R CB 2.229 32.523 30.300 -0.010 0.000 1.194 197 R HN 0.008 nan 8.270 nan 0.000 0.476 198 G N 0.318 109.059 108.800 -0.098 0.000 3.019 198 G HA2 0.284 4.244 3.960 0.000 0.000 0.152 198 G HA3 0.284 4.244 3.960 0.000 0.000 0.152 198 G C -0.983 173.830 174.900 -0.146 0.000 1.320 198 G CA -0.246 44.728 45.100 -0.210 0.000 1.013 198 G HN 0.500 nan 8.290 nan 0.000 0.593 199 Y N -1.687 118.614 120.300 0.001 0.000 2.518 199 Y HA 0.673 5.223 4.550 0.000 0.000 0.332 199 Y C 1.083 176.941 175.900 -0.070 0.000 1.276 199 Y CA -1.299 56.778 58.100 -0.037 0.000 1.418 199 Y CB 0.513 38.972 38.460 -0.001 0.000 1.527 199 Y HN 0.108 nan 8.280 nan 0.000 0.549 200 L N 0.292 121.601 121.223 0.144 0.000 2.425 200 L HA 0.221 4.561 4.340 0.000 0.000 0.215 200 L C 0.397 177.337 176.870 0.116 0.000 1.065 200 L CA 0.989 55.856 54.840 0.045 0.000 0.842 200 L CB -0.392 41.608 42.059 -0.099 0.000 1.033 200 L HN 0.812 nan 8.230 nan 0.000 0.474 201 S N -0.567 115.205 115.700 0.120 0.000 2.547 201 S HA 0.478 4.948 4.470 0.000 0.000 0.281 201 S C -2.126 172.429 174.600 -0.075 0.000 1.118 201 S CA -1.027 57.250 58.200 0.128 0.000 0.947 201 S CB 2.452 65.827 63.200 0.292 0.000 1.053 201 S HN -0.159 nan 8.310 nan 0.000 0.482 202 P HA -0.091 nan 4.420 nan 0.000 0.220 202 P C 0.725 177.771 177.300 -0.423 0.000 1.148 202 P CA 1.160 63.965 63.100 -0.492 0.000 0.803 202 P CB -0.324 31.102 31.700 -0.456 0.000 0.782 203 Y N -2.364 117.921 120.300 -0.025 0.000 2.639 203 Y HA 0.030 4.580 4.550 0.000 0.000 0.297 203 Y C 2.066 177.950 175.900 -0.027 0.000 1.151 203 Y CA 0.335 58.426 58.100 -0.015 0.000 1.335 203 Y CB -1.460 37.014 38.460 0.023 0.000 0.994 203 Y HN -0.117 nan 8.280 nan 0.000 0.548 204 F N -0.676 119.222 119.950 -0.086 0.000 2.797 204 F HA 0.141 4.668 4.527 0.000 0.000 0.302 204 F C 0.582 176.272 175.800 -0.184 0.000 1.130 204 F CA -0.343 57.598 58.000 -0.099 0.000 1.387 204 F CB 0.350 39.301 39.000 -0.082 0.000 1.107 204 F HN -0.296 nan 8.300 nan 0.000 0.577 205 V N 0.395 120.213 119.914 -0.160 0.000 2.567 205 V HA 0.090 4.210 4.120 0.000 0.000 0.289 205 V C 0.780 176.819 176.094 -0.091 0.000 1.049 205 V CA -0.287 61.905 62.300 -0.180 0.000 0.969 205 V CB 1.263 32.908 31.823 -0.298 0.000 0.995 205 V HN 0.209 nan 8.190 nan 0.000 0.471 206 T N 0.889 115.413 114.554 -0.050 0.000 3.284 206 T HA 0.075 4.425 4.350 0.000 0.000 0.249 206 T C 0.608 175.297 174.700 -0.019 0.000 0.944 206 T CA -0.511 61.568 62.100 -0.035 0.000 0.919 206 T CB -0.983 67.871 68.868 -0.023 0.000 1.089 206 T HN 0.587 nan 8.240 nan 0.000 0.576 207 N N 2.100 120.786 118.700 -0.023 0.000 2.047 207 N HA -0.072 4.668 4.740 0.000 0.000 0.292 207 N C 0.896 176.407 175.510 0.002 0.000 1.356 207 N CA 0.472 53.518 53.050 -0.006 0.000 0.836 207 N CB 0.097 38.577 38.487 -0.012 0.000 1.113 207 N HN 0.519 nan 8.380 nan 0.000 0.495 208 A N 3.107 125.933 122.820 0.010 0.000 2.055 208 A HA 0.133 4.453 4.320 0.000 0.000 0.205 208 A C 1.336 178.929 177.584 0.015 0.000 1.235 208 A CA 0.460 52.504 52.037 0.011 0.000 0.822 208 A CB 0.463 19.469 19.000 0.010 0.000 0.903 208 A HN 0.726 nan 8.150 nan 0.000 0.473 209 D N -2.024 118.387 120.400 0.018 0.000 2.017 209 D HA 0.182 4.822 4.640 0.000 0.000 0.336 209 D C -0.280 176.033 176.300 0.022 0.000 1.104 209 D CA 0.458 54.469 54.000 0.019 0.000 0.965 209 D CB 0.906 41.717 40.800 0.018 0.000 1.864 209 D HN 0.181 nan 8.370 nan 0.000 0.538 210 K N 0.096 120.513 120.400 0.027 0.000 2.444 210 K HA 0.420 4.740 4.320 0.000 0.000 0.252 210 K C -0.679 175.951 176.600 0.050 0.000 0.993 210 K CA -0.655 55.654 56.287 0.037 0.000 0.847 210 K CB 2.135 34.657 32.500 0.038 0.000 1.340 210 K HN -0.215 nan 8.250 nan 0.000 0.446 211 M N 2.820 122.463 119.600 0.072 0.000 3.447 211 M HA 0.208 4.688 4.480 0.000 0.000 0.217 211 M C -1.247 175.166 176.300 0.188 0.000 1.597 211 M CA 0.633 56.000 55.300 0.112 0.000 1.695 211 M CB -1.031 31.671 32.600 0.171 0.000 1.196 211 M HN 0.282 nan 8.290 nan 0.000 0.538 212 I N 0.732 121.376 120.570 0.123 0.000 2.499 212 I HA 0.566 4.736 4.170 0.000 0.000 0.288 212 I C -0.119 176.058 176.117 0.101 0.000 1.048 212 I CA -1.087 60.299 61.300 0.142 0.000 1.062 212 I CB 1.905 39.959 38.000 0.090 0.000 1.238 212 I HN 0.303 nan 8.210 nan 0.000 0.426 213 A N 6.076 128.977 122.820 0.135 0.000 2.269 213 A HA 0.493 4.813 4.320 0.000 0.000 0.302 213 A C -0.081 177.551 177.584 0.080 0.000 1.266 213 A CA -0.471 51.623 52.037 0.094 0.000 0.894 213 A CB 0.169 19.250 19.000 0.135 0.000 1.147 213 A HN 0.667 nan 8.150 nan 0.000 0.537 214 E N 2.939 123.167 120.200 0.047 0.000 2.109 214 E HA 0.435 4.785 4.350 0.000 0.000 0.278 214 E C -1.528 175.087 176.600 0.024 0.000 0.954 214 E CA -0.413 56.007 56.400 0.033 0.000 0.779 214 E CB 1.669 31.381 29.700 0.019 0.000 1.093 214 E HN 0.452 nan 8.360 nan 0.000 0.401 215 L N 3.779 125.017 121.223 0.025 0.000 2.342 215 L HA 0.127 4.467 4.340 0.000 0.000 0.276 215 L C -0.007 176.858 176.870 -0.007 0.000 0.997 215 L CA -0.492 54.355 54.840 0.012 0.000 0.838 215 L CB 1.267 43.346 42.059 0.033 0.000 1.224 215 L HN 0.334 nan 8.230 nan 0.000 0.416 216 E N 3.298 123.485 120.200 -0.023 0.000 2.194 216 E HA 0.133 4.483 4.350 0.000 0.000 0.284 216 E C -0.639 175.923 176.600 -0.063 0.000 1.035 216 E CA -0.487 55.892 56.400 -0.034 0.000 0.836 216 E CB 0.987 30.669 29.700 -0.030 0.000 1.070 216 E HN 0.494 nan 8.360 nan 0.000 0.401 217 D N 1.183 121.542 120.400 -0.068 0.000 2.927 217 D HA -0.172 4.468 4.640 0.000 0.000 0.236 217 D C -0.480 175.704 176.300 -0.194 0.000 1.163 217 D CA 1.037 54.971 54.000 -0.110 0.000 0.801 217 D CB -0.552 40.182 40.800 -0.110 0.000 0.975 217 D HN 0.670 nan 8.370 nan 0.000 0.413 218 A N 0.989 123.721 122.820 -0.147 0.000 2.239 218 A HA 0.594 4.914 4.320 0.000 0.000 0.303 218 A C -0.347 177.125 177.584 -0.187 0.000 1.114 218 A CA -0.390 51.544 52.037 -0.172 0.000 0.871 218 A CB 0.742 19.725 19.000 -0.029 0.000 1.201 218 A HN 0.309 nan 8.150 nan 0.000 0.506 219 Y N 0.782 121.102 120.300 0.034 0.000 2.504 219 Y HA 0.282 4.832 4.550 0.000 0.000 0.339 219 Y C -0.079 175.837 175.900 0.027 0.000 0.974 219 Y CA -0.714 57.402 58.100 0.027 0.000 1.232 219 Y CB 0.805 39.279 38.460 0.023 0.000 1.108 219 Y HN 0.274 nan 8.280 nan 0.000 0.509 220 I N 6.744 127.428 120.570 0.190 0.000 2.347 220 I HA 0.125 4.296 4.170 0.000 0.000 0.294 220 I C -0.145 176.017 176.117 0.075 0.000 1.090 220 I CA -0.294 61.075 61.300 0.116 0.000 1.314 220 I CB -0.657 37.406 38.000 0.104 0.000 1.423 220 I HN 0.477 nan 8.210 nan 0.000 0.503 221 L N 6.540 127.780 121.223 0.028 0.000 2.303 221 L HA 1.022 5.362 4.340 0.000 0.000 0.266 221 L C -0.913 175.893 176.870 -0.107 0.000 1.011 221 L CA -0.993 53.828 54.840 -0.033 0.000 0.818 221 L CB 2.226 44.256 42.059 -0.048 0.000 1.326 221 L HN 0.443 nan 8.230 nan 0.000 0.435 222 L N -1.096 120.038 121.223 -0.149 0.000 2.703 222 L HA 0.658 4.998 4.340 0.000 0.000 0.257 222 L C -1.078 175.710 176.870 -0.138 0.000 0.923 222 L CA -0.676 54.036 54.840 -0.213 0.000 0.936 222 L CB 1.480 43.464 42.059 -0.126 0.000 1.482 222 L HN 0.996 nan 8.230 nan 0.000 0.432 223 H N -0.549 118.503 119.070 -0.029 0.000 2.977 223 H HA 0.507 5.063 4.556 0.000 0.000 0.350 223 H C -1.022 174.287 175.328 -0.031 0.000 1.238 223 H CA -0.817 55.216 56.048 -0.025 0.000 1.124 223 H CB 2.333 32.084 29.762 -0.019 0.000 1.866 223 H HN 0.679 nan 8.280 nan 0.000 0.550 224 E N 0.528 120.828 120.200 0.167 0.000 2.476 224 E HA 0.037 4.387 4.350 0.000 0.000 0.191 224 E C -0.018 176.607 176.600 0.042 0.000 1.064 224 E CA 0.195 56.641 56.400 0.077 0.000 0.866 224 E CB 0.380 30.098 29.700 0.030 0.000 0.952 224 E HN 0.506 nan 8.360 nan 0.000 0.492 225 K N -0.147 120.250 120.400 -0.006 0.000 2.552 225 K HA 0.406 4.726 4.320 0.000 0.000 0.288 225 K C 0.614 177.198 176.600 -0.026 0.000 0.976 225 K CA -0.522 55.678 56.287 -0.146 0.000 1.407 225 K CB 0.793 33.047 32.500 -0.410 0.000 1.832 225 K HN -0.269 nan 8.250 nan 0.000 0.806 226 K N -0.658 119.691 120.400 -0.086 0.000 2.137 226 K HA 0.408 4.728 4.320 0.000 0.000 0.251 226 K C -0.764 175.905 176.600 0.115 0.000 1.048 226 K CA -0.848 55.478 56.287 0.065 0.000 0.873 226 K CB 0.637 33.147 32.500 0.017 0.000 1.442 226 K HN 0.080 nan 8.250 nan 0.000 0.467 227 L N 1.841 123.119 121.223 0.092 0.000 3.047 227 L HA 0.165 4.505 4.340 0.000 0.000 0.242 227 L C 0.924 177.818 176.870 0.040 0.000 1.315 227 L CA -0.006 54.885 54.840 0.084 0.000 1.042 227 L CB 0.271 42.373 42.059 0.071 0.000 1.420 227 L HN 0.664 nan 8.230 nan 0.000 0.517 228 S N -1.676 114.034 115.700 0.017 0.000 2.436 228 S HA -0.084 4.386 4.470 0.000 0.000 0.208 228 S C 1.103 175.710 174.600 0.012 0.000 1.063 228 S CA 0.727 58.931 58.200 0.007 0.000 1.120 228 S CB -0.429 62.766 63.200 -0.009 0.000 1.053 228 S HN 0.440 nan 8.310 nan 0.000 0.407 229 S N 0.798 116.501 115.700 0.006 0.000 2.474 229 S HA 0.332 4.802 4.470 0.000 0.000 0.276 229 S C 0.293 174.906 174.600 0.020 0.000 1.227 229 S CA -0.788 57.417 58.200 0.010 0.000 1.050 229 S CB 0.790 63.991 63.200 0.002 0.000 0.939 229 S HN 0.481 nan 8.310 nan 0.000 0.490 230 L N 4.850 126.089 121.223 0.026 0.000 2.558 230 L HA 0.193 4.533 4.340 0.000 0.000 0.225 230 L C 2.058 178.944 176.870 0.027 0.000 1.128 230 L CA 0.893 55.754 54.840 0.035 0.000 0.868 230 L CB -0.275 41.809 42.059 0.041 0.000 1.006 230 L HN 0.732 nan 8.230 nan 0.000 0.454 231 Q N 0.671 120.482 119.800 0.018 0.000 2.096 231 Q HA -0.123 4.217 4.340 0.000 0.000 0.208 231 Q C -0.988 175.020 176.000 0.013 0.000 0.993 231 Q CA 1.656 57.467 55.803 0.013 0.000 0.862 231 Q CB -2.089 26.654 28.738 0.008 0.000 0.915 231 Q HN 0.517 nan 8.270 nan 0.000 0.416 245 K N 1.249 121.617 120.400 -0.054 0.000 2.578 245 K HA 0.457 4.777 4.320 0.000 0.000 0.250 245 K C -2.707 173.693 176.600 -0.334 0.000 0.955 245 K CA -1.851 54.262 56.287 -0.289 0.000 0.825 245 K CB 1.919 34.065 32.500 -0.589 0.000 1.151 245 K HN -0.043 nan 8.250 nan 0.000 0.432 246 P HA -0.055 nan 4.420 nan 0.000 0.271 246 P C -1.021 176.233 177.300 -0.077 0.000 1.228 246 P CA -0.278 62.760 63.100 -0.102 0.000 0.797 246 P CB 0.488 32.142 31.700 -0.076 0.000 0.914 247 L N 0.779 122.055 121.223 0.089 0.000 2.333 247 L HA 0.743 5.083 4.340 0.000 0.000 0.263 247 L C -1.291 175.675 176.870 0.159 0.000 1.014 247 L CA -0.795 54.169 54.840 0.206 0.000 0.820 247 L CB 1.859 44.069 42.059 0.253 0.000 1.352 247 L HN 0.211 nan 8.230 nan 0.000 0.421 248 L N 3.906 125.226 121.223 0.160 0.000 2.541 248 L HA 0.608 4.948 4.340 0.000 0.000 0.266 248 L C -1.672 175.244 176.870 0.077 0.000 0.966 248 L CA -0.118 54.797 54.840 0.125 0.000 0.871 248 L CB 1.437 43.566 42.059 0.116 0.000 1.232 248 L HN 0.503 nan 8.230 nan 0.000 0.408 249 I N 5.464 126.060 120.570 0.043 0.000 2.359 249 I HA 0.477 4.647 4.170 0.000 0.000 0.294 249 I C -0.582 175.484 176.117 -0.085 0.000 0.987 249 I CA -0.822 60.456 61.300 -0.038 0.000 1.225 249 I CB 1.847 39.826 38.000 -0.034 0.000 1.366 249 I HN 0.278 nan 8.210 nan 0.000 0.466 250 V N 5.225 125.049 119.914 -0.150 0.000 2.325 250 V HA 0.875 4.995 4.120 0.000 0.000 0.280 250 V C 0.086 176.056 176.094 -0.207 0.000 1.016 250 V CA -0.306 61.887 62.300 -0.177 0.000 0.818 250 V CB 0.545 32.242 31.823 -0.209 0.000 1.019 250 V HN 0.904 nan 8.190 nan 0.000 0.434 251 A N 3.141 125.876 122.820 -0.141 0.000 2.701 251 A HA 0.812 5.132 4.320 0.000 0.000 0.290 251 A C 0.606 178.180 177.584 -0.016 0.000 1.267 251 A CA -0.333 51.675 52.037 -0.049 0.000 0.709 251 A CB 0.938 19.975 19.000 0.062 0.000 1.352 251 A HN 0.533 nan 8.150 nan 0.000 0.519 252 E N 0.000 120.223 120.200 0.038 0.000 2.047 252 E HA 0.036 4.386 4.350 0.000 0.000 0.191 252 E C -0.032 176.570 176.600 0.003 0.000 0.987 252 E CA 1.776 58.185 56.400 0.015 0.000 0.799 252 E CB 0.202 29.917 29.700 0.025 0.000 0.752 252 E HN 0.538 nan 8.360 nan 0.000 0.449 253 D N -2.307 118.102 120.400 0.015 0.000 2.913 253 D HA 0.083 4.723 4.640 0.000 0.000 0.293 253 D C -1.633 174.673 176.300 0.011 0.000 1.238 253 D CA -0.385 53.615 54.000 0.001 0.000 0.738 253 D CB 1.326 42.127 40.800 0.001 0.000 1.254 253 D HN -0.196 nan 8.370 nan 0.000 0.429 254 V N 1.793 121.706 119.914 -0.001 0.000 2.384 254 V HA 0.422 4.542 4.120 0.000 0.000 0.287 254 V C 0.103 176.205 176.094 0.013 0.000 1.020 254 V CA -0.560 61.745 62.300 0.008 0.000 0.850 254 V CB 1.376 33.194 31.823 -0.009 0.000 0.987 254 V HN 0.410 nan 8.190 nan 0.000 0.436 274 A N 5.652 128.687 122.820 0.359 0.000 2.355 274 A HA 1.019 5.339 4.320 0.000 0.000 0.317 274 A C -1.029 176.686 177.584 0.219 0.000 1.094 274 A CA -0.016 52.238 52.037 0.361 0.000 0.764 274 A CB 1.569 20.692 19.000 0.205 0.000 1.230 274 A HN 1.665 nan 8.150 nan 0.000 0.448 275 A N 1.933 124.749 122.820 -0.005 0.000 2.410 275 A HA 0.673 4.993 4.320 0.000 0.000 0.289 275 A C -0.523 176.977 177.584 -0.140 0.000 1.200 275 A CA -0.197 51.714 52.037 -0.210 0.000 0.751 275 A CB 0.622 19.247 19.000 -0.625 0.000 1.161 275 A HN 2.153 nan 8.150 nan 0.000 0.459 276 V N -0.308 119.561 119.914 -0.076 0.000 3.007 276 V HA 0.686 4.806 4.120 0.000 0.000 0.311 276 V C -0.383 175.644 176.094 -0.112 0.000 1.120 276 V CA -1.172 61.091 62.300 -0.063 0.000 0.980 276 V CB 1.619 33.436 31.823 -0.009 0.000 1.033 276 V HN 0.877 nan 8.190 nan 0.000 0.429 277 K N 2.542 122.875 120.400 -0.112 0.000 2.270 277 K HA 0.711 5.031 4.320 0.000 0.000 0.276 277 K C 0.454 176.927 176.600 -0.210 0.000 1.023 277 K CA 0.308 56.521 56.287 -0.123 0.000 0.955 277 K CB 1.185 33.638 32.500 -0.079 0.000 0.975 277 K HN 1.335 nan 8.250 nan 0.000 0.471 278 A N 5.314 128.010 122.820 -0.206 0.000 2.520 278 A HA 0.201 4.521 4.320 0.000 0.000 0.235 278 A C -2.174 175.222 177.584 -0.313 0.000 1.065 278 A CA -0.813 51.053 52.037 -0.286 0.000 0.764 278 A CB -0.463 18.426 19.000 -0.185 0.000 1.002 278 A HN 0.654 nan 8.150 nan 0.000 0.502 279 P HA 0.554 nan 4.420 nan 0.000 0.282 279 P C 0.421 177.498 177.300 -0.370 0.000 1.259 279 P CA 1.100 63.986 63.100 -0.356 0.000 0.826 279 P CB 1.199 32.700 31.700 -0.332 0.000 1.064 280 G N 0.616 109.049 108.800 -0.612 0.000 2.698 280 G HA2 0.122 4.082 3.960 0.000 0.000 0.225 280 G HA3 0.122 4.082 3.960 0.000 0.000 0.225 280 G C -1.393 172.870 174.900 -1.062 0.000 1.345 280 G CA -0.495 44.005 45.100 -1.000 0.000 0.871 280 G HN 0.563 nan 8.290 nan 0.000 0.540 281 F N -2.188 117.756 119.950 -0.010 0.000 2.703 281 F HA 0.720 5.247 4.527 0.000 0.000 0.308 281 F C 1.040 176.835 175.800 -0.007 0.000 1.126 281 F CA 0.075 58.068 58.000 -0.012 0.000 0.959 281 F CB 0.676 39.669 39.000 -0.012 0.000 1.297 281 F HN 2.347 nan 8.300 nan 0.000 0.441 282 G N 1.545 110.465 108.800 0.200 0.000 2.561 282 G HA2 -0.312 3.648 3.960 0.000 0.000 0.289 282 G HA3 -0.312 3.648 3.960 0.000 0.000 0.289 282 G C 0.562 175.506 174.900 0.073 0.000 1.169 282 G CA 0.587 45.758 45.100 0.118 0.000 0.980 282 G HN 1.071 nan 8.290 nan 0.000 0.550 283 D N 0.827 121.268 120.400 0.067 0.000 2.347 283 D HA -0.012 4.628 4.640 0.000 0.000 0.215 283 D C 1.936 178.253 176.300 0.029 0.000 0.976 283 D CA 0.659 54.684 54.000 0.042 0.000 0.884 283 D CB -0.057 40.768 40.800 0.041 0.000 0.915 283 D HN 0.378 nan 8.370 nan 0.000 0.526 284 R N 0.631 121.152 120.500 0.036 0.000 2.310 284 R HA 0.190 4.530 4.340 0.000 0.000 0.202 284 R C 1.969 178.222 176.300 -0.079 0.000 0.933 284 R CA -0.150 55.940 56.100 -0.017 0.000 1.054 284 R CB -0.077 30.212 30.300 -0.018 0.000 0.985 284 R HN 0.216 nan 8.270 nan 0.000 0.489 285 R N 1.160 121.630 120.500 -0.050 0.000 2.070 285 R HA -0.033 4.307 4.340 0.000 0.000 0.227 285 R C 2.041 178.304 176.300 -0.061 0.000 1.147 285 R CA 1.380 57.438 56.100 -0.071 0.000 0.924 285 R CB 0.032 30.318 30.300 -0.024 0.000 0.827 285 R HN 0.003 nan 8.270 nan 0.000 0.431 286 K N 0.008 120.390 120.400 -0.030 0.000 2.097 286 K HA -0.105 4.215 4.320 0.000 0.000 0.206 286 K C 2.070 178.656 176.600 -0.023 0.000 1.049 286 K CA 1.210 57.485 56.287 -0.021 0.000 0.933 286 K CB -0.150 32.346 32.500 -0.006 0.000 0.717 286 K HN 0.197 nan 8.250 nan 0.000 0.442 287 A N 1.459 124.265 122.820 -0.022 0.000 1.865 287 A HA -0.219 4.101 4.320 0.000 0.000 0.217 287 A C 2.176 179.745 177.584 -0.024 0.000 1.191 287 A CA 1.689 53.716 52.037 -0.017 0.000 0.623 287 A CB -0.416 18.576 19.000 -0.012 0.000 0.826 287 A HN 0.127 nan 8.150 nan 0.000 0.444 288 M N -0.436 119.133 119.600 -0.052 0.000 2.080 288 M HA -0.072 4.408 4.480 0.000 0.000 0.260 288 M C 2.010 178.289 176.300 -0.035 0.000 1.068 288 M CA 1.370 56.637 55.300 -0.056 0.000 1.109 288 M CB -0.970 31.551 32.600 -0.132 0.000 1.342 288 M HN 0.374 nan 8.290 nan 0.000 0.405 289 L N -0.788 120.398 121.223 -0.061 0.000 2.187 289 L HA -0.237 4.103 4.340 0.000 0.000 0.213 289 L C 2.615 179.479 176.870 -0.010 0.000 1.100 289 L CA 1.297 56.106 54.840 -0.053 0.000 0.765 289 L CB -0.733 41.291 42.059 -0.059 0.000 0.904 289 L HN 0.455 nan 8.230 nan 0.000 0.437 290 Q N 0.115 119.912 119.800 -0.004 0.000 2.062 290 Q HA -0.181 4.159 4.340 0.000 0.000 0.196 290 Q C 1.569 177.581 176.000 0.020 0.000 0.967 290 Q CA 1.500 57.308 55.803 0.008 0.000 0.832 290 Q CB 0.010 28.751 28.738 0.005 0.000 0.899 290 Q HN 0.485 nan 8.270 nan 0.000 0.442 291 D N 0.901 121.314 120.400 0.021 0.000 2.133 291 D HA -0.191 4.449 4.640 0.000 0.000 0.195 291 D C 1.897 178.227 176.300 0.049 0.000 0.997 291 D CA 1.138 55.157 54.000 0.030 0.000 0.840 291 D CB -0.213 40.605 40.800 0.030 0.000 0.947 291 D HN 0.306 nan 8.370 nan 0.000 0.452 292 I N 0.450 121.068 120.570 0.080 0.000 2.716 292 I HA 0.004 4.174 4.170 0.000 0.000 0.259 292 I C 2.090 178.256 176.117 0.082 0.000 1.172 292 I CA 0.469 61.841 61.300 0.120 0.000 1.478 292 I CB -0.142 38.018 38.000 0.266 0.000 1.104 292 I HN -0.097 nan 8.210 nan 0.000 0.439 293 A N 0.600 123.452 122.820 0.054 0.000 1.908 293 A HA -0.214 4.106 4.320 0.000 0.000 0.218 293 A C 2.125 179.730 177.584 0.035 0.000 1.181 293 A CA 2.209 54.269 52.037 0.038 0.000 0.627 293 A CB -0.926 18.087 19.000 0.022 0.000 0.818 293 A HN 0.425 nan 8.150 nan 0.000 0.445 294 I N -1.066 119.522 120.570 0.030 0.000 2.286 294 I HA -0.151 4.019 4.170 0.000 0.000 0.245 294 I C 2.265 178.397 176.117 0.025 0.000 1.104 294 I CA 0.824 62.138 61.300 0.024 0.000 1.397 294 I CB -0.455 37.556 38.000 0.019 0.000 1.072 294 I HN 0.324 nan 8.210 nan 0.000 0.417 295 L N 0.009 121.248 121.223 0.028 0.000 2.129 295 L HA -0.274 4.066 4.340 0.000 0.000 0.212 295 L C 2.458 179.343 176.870 0.025 0.000 1.087 295 L CA 2.344 57.196 54.840 0.021 0.000 0.757 295 L CB -0.563 41.507 42.059 0.019 0.000 0.896 295 L HN 0.523 nan 8.230 nan 0.000 0.434 296 T N -5.111 109.467 114.554 0.039 0.000 3.023 296 T HA 0.327 4.677 4.350 0.000 0.000 0.249 296 T C 1.283 176.008 174.700 0.041 0.000 1.050 296 T CA 0.293 62.419 62.100 0.043 0.000 1.088 296 T CB 0.272 69.178 68.868 0.063 0.000 0.946 296 T HN 0.451 nan 8.240 nan 0.000 0.480 297 G N 0.921 109.743 108.800 0.037 0.000 2.255 297 G HA2 0.168 4.128 3.960 0.000 0.000 0.239 297 G HA3 0.168 4.128 3.960 0.000 0.000 0.239 297 G C 0.213 175.133 174.900 0.034 0.000 1.083 297 G CA -0.311 44.808 45.100 0.032 0.000 0.826 297 G HN 0.942 nan 8.290 nan 0.000 0.493 315 D N 3.504 123.897 120.400 -0.011 0.000 2.263 315 D HA -0.137 4.503 4.640 0.000 0.000 0.208 315 D C 1.468 177.772 176.300 0.007 0.000 0.971 315 D CA 2.037 56.040 54.000 0.006 0.000 0.867 315 D CB -0.379 40.422 40.800 0.003 0.000 0.929 315 D HN 0.664 nan 8.370 nan 0.000 0.492 316 M N -0.150 119.449 119.600 -0.002 0.000 2.869 316 M HA 0.416 4.896 4.480 0.000 0.000 0.338 316 M C -0.447 175.856 176.300 0.005 0.000 1.227 316 M CA -0.597 54.705 55.300 0.003 0.000 0.946 316 M CB 0.702 33.301 32.600 -0.001 0.000 1.299 316 M HN 0.076 nan 8.290 nan 0.000 0.518 317 L N -0.627 120.604 121.223 0.014 0.000 2.333 317 L HA 1.067 5.407 4.340 0.000 0.000 0.263 317 L C -0.239 176.667 176.870 0.060 0.000 1.014 317 L CA -0.689 54.168 54.840 0.028 0.000 0.820 317 L CB 1.921 43.986 42.059 0.011 0.000 1.352 317 L HN 0.240 nan 8.230 nan 0.000 0.421 318 G N 1.722 110.564 108.800 0.070 0.000 2.448 318 G HA2 0.628 4.588 3.960 0.000 0.000 0.285 318 G HA3 0.628 4.588 3.960 0.000 0.000 0.285 318 G C -0.896 174.065 174.900 0.102 0.000 1.176 318 G CA -0.603 44.542 45.100 0.075 0.000 0.852 318 G HN 0.725 nan 8.290 nan 0.000 0.530 319 R N -0.546 119.999 120.500 0.076 0.000 2.867 319 R HA 0.764 5.104 4.340 0.000 0.000 0.268 319 R C -0.875 175.445 176.300 0.033 0.000 1.014 319 R CA -0.602 55.535 56.100 0.062 0.000 0.946 319 R CB 2.509 32.843 30.300 0.056 0.000 1.208 319 R HN 0.794 nan 8.270 nan 0.000 0.477 320 A N 1.168 123.994 122.820 0.011 0.000 2.532 320 A HA 0.259 4.579 4.320 0.000 0.000 0.296 320 A C -0.219 177.355 177.584 -0.017 0.000 1.058 320 A CA -0.693 51.344 52.037 0.000 0.000 0.729 320 A CB 1.692 20.697 19.000 0.007 0.000 1.285 320 A HN 0.745 nan 8.150 nan 0.000 0.396 321 K N 0.902 121.292 120.400 -0.017 0.000 2.063 321 K HA -0.053 4.267 4.320 0.000 0.000 0.208 321 K C 0.586 177.172 176.600 -0.023 0.000 1.048 321 K CA 1.923 58.197 56.287 -0.021 0.000 0.928 321 K CB 0.047 32.537 32.500 -0.017 0.000 0.713 321 K HN 0.499 nan 8.250 nan 0.000 0.442 322 K N -0.349 120.039 120.400 -0.019 0.000 2.502 322 K HA 0.348 4.668 4.320 0.000 0.000 0.257 322 K C -1.848 174.745 176.600 -0.011 0.000 0.938 322 K CA -0.795 55.484 56.287 -0.015 0.000 0.819 322 K CB 2.399 34.891 32.500 -0.014 0.000 1.333 322 K HN -0.162 nan 8.250 nan 0.000 0.434 323 V N 1.614 121.529 119.914 0.002 0.000 2.532 323 V HA 0.258 4.378 4.120 0.000 0.000 0.294 323 V C -0.438 175.676 176.094 0.033 0.000 1.036 323 V CA -0.778 61.531 62.300 0.015 0.000 0.876 323 V CB 1.712 33.559 31.823 0.041 0.000 1.012 323 V HN 0.760 nan 8.190 nan 0.000 0.432 324 S N 5.468 121.183 115.700 0.025 0.000 2.525 324 S HA 0.841 5.311 4.470 0.000 0.000 0.290 324 S C -0.684 173.961 174.600 0.075 0.000 1.152 324 S CA -0.420 57.807 58.200 0.046 0.000 1.072 324 S CB 0.772 63.988 63.200 0.026 0.000 1.027 324 S HN 0.547 nan 8.310 nan 0.000 0.500 325 I N 3.997 124.640 120.570 0.122 0.000 2.545 325 I HA 0.473 4.643 4.170 0.000 0.000 0.292 325 I C 0.034 176.275 176.117 0.207 0.000 1.040 325 I CA -0.854 60.548 61.300 0.171 0.000 1.068 325 I CB 2.232 40.382 38.000 0.249 0.000 1.251 325 I HN 0.550 nan 8.210 nan 0.000 0.424 326 N N 3.121 121.879 118.700 0.097 0.000 3.294 326 N HA 0.394 5.134 4.740 0.000 0.000 0.355 326 N C 0.611 175.880 175.510 -0.403 0.000 1.497 326 N CA -0.614 52.451 53.050 0.025 0.000 0.707 326 N CB 1.371 39.859 38.487 0.002 0.000 1.732 326 N HN 0.441 nan 8.380 nan 0.000 0.640 327 K N 0.025 120.203 120.400 -0.370 0.000 2.001 327 K HA -0.034 4.286 4.320 0.000 0.000 0.208 327 K C -0.269 176.097 176.600 -0.390 0.000 1.048 327 K CA 1.550 57.512 56.287 -0.543 0.000 0.932 327 K CB 0.066 32.438 32.500 -0.213 0.000 0.715 327 K HN 0.564 nan 8.250 nan 0.000 0.437 328 D N -0.850 119.431 120.400 -0.197 0.000 2.673 328 D HA 0.112 4.752 4.640 0.000 0.000 0.278 328 D C -0.615 175.654 176.300 -0.050 0.000 1.393 328 D CA -0.227 53.705 54.000 -0.112 0.000 0.805 328 D CB 0.208 40.967 40.800 -0.068 0.000 1.110 328 D HN -0.024 nan 8.370 nan 0.000 0.476 329 N N 0.294 118.964 118.700 -0.049 0.000 2.452 329 N HA 0.188 4.928 4.740 0.000 0.000 0.277 329 N C -1.630 173.894 175.510 0.024 0.000 1.078 329 N CA -0.074 52.978 53.050 0.004 0.000 0.947 329 N CB 2.557 41.041 38.487 -0.006 0.000 1.655 329 N HN -0.137 nan 8.380 nan 0.000 0.490 330 T N 1.221 115.819 114.554 0.073 0.000 2.848 330 T HA 0.511 4.861 4.350 0.000 0.000 0.285 330 T C -0.501 174.148 174.700 -0.084 0.000 0.995 330 T CA -0.254 61.895 62.100 0.082 0.000 0.970 330 T CB 1.552 70.584 68.868 0.274 0.000 0.976 330 T HN 0.262 nan 8.240 nan 0.000 0.441 331 T N 3.510 118.010 114.554 -0.091 0.000 2.829 331 T HA 0.605 4.955 4.350 0.000 0.000 0.280 331 T C -0.156 174.453 174.700 -0.152 0.000 0.999 331 T CA -0.572 61.426 62.100 -0.170 0.000 0.983 331 T CB 0.839 69.648 68.868 -0.098 0.000 0.968 331 T HN 0.446 nan 8.240 nan 0.000 0.446 332 I N 3.658 124.095 120.570 -0.222 0.000 2.428 332 I HA 0.290 4.460 4.170 0.000 0.000 0.279 332 I C -0.062 175.994 176.117 -0.102 0.000 1.040 332 I CA -0.978 60.240 61.300 -0.137 0.000 1.171 332 I CB 1.100 39.008 38.000 -0.152 0.000 1.312 332 I HN 0.400 nan 8.210 nan 0.000 0.470 333 V N 2.348 122.224 119.914 -0.064 0.000 2.567 333 V HA 0.413 4.533 4.120 0.000 0.000 0.289 333 V C 0.430 176.503 176.094 -0.034 0.000 1.049 333 V CA -0.678 61.593 62.300 -0.049 0.000 0.969 333 V CB 1.284 33.085 31.823 -0.037 0.000 0.995 333 V HN 0.805 nan 8.190 nan 0.000 0.471 334 D N 2.436 122.819 120.400 -0.029 0.000 3.508 334 D HA -0.127 4.513 4.640 0.000 0.000 0.232 334 D C 0.967 177.258 176.300 -0.015 0.000 1.131 334 D CA 1.129 55.117 54.000 -0.020 0.000 1.040 334 D CB -0.517 40.273 40.800 -0.016 0.000 0.879 334 D HN 1.051 nan 8.370 nan 0.000 0.407 335 G N 1.689 110.481 108.800 -0.013 0.000 2.781 335 G HA2 0.391 4.351 3.960 0.000 0.000 0.157 335 G HA3 0.391 4.351 3.960 0.000 0.000 0.157 335 G C 0.896 175.799 174.900 0.005 0.000 1.823 335 G CA 2.082 47.181 45.100 -0.002 0.000 0.932 335 G HN 1.114 nan 8.290 nan 0.000 0.398 336 A N -2.481 120.346 122.820 0.011 0.000 2.249 336 A HA 0.522 4.842 4.320 0.000 0.000 0.157 336 A C 1.354 178.947 177.584 0.015 0.000 1.879 336 A CA 0.981 53.026 52.037 0.015 0.000 1.424 336 A CB -0.691 18.324 19.000 0.025 0.000 1.616 336 A HN 1.446 nan 8.150 nan 0.000 0.377 337 G N 0.295 109.104 108.800 0.016 0.000 2.771 337 G HA2 0.391 4.351 3.960 0.000 0.000 0.242 337 G HA3 0.391 4.351 3.960 0.000 0.000 0.242 337 G C -0.327 174.579 174.900 0.010 0.000 1.233 337 G CA 0.231 45.340 45.100 0.015 0.000 0.858 337 G HN 0.210 nan 8.290 nan 0.000 0.591 338 E N -0.342 119.864 120.200 0.009 0.000 2.179 338 E HA 0.277 4.627 4.350 0.000 0.000 0.275 338 E C 1.275 177.879 176.600 0.005 0.000 0.945 338 E CA -0.742 55.662 56.400 0.007 0.000 0.792 338 E CB 1.561 31.266 29.700 0.008 0.000 1.125 338 E HN 0.412 nan 8.360 nan 0.000 0.397 339 K N 1.727 122.129 120.400 0.003 0.000 2.163 339 K HA -0.316 4.004 4.320 0.000 0.000 0.210 339 K C 1.545 178.147 176.600 0.003 0.000 1.048 339 K CA 1.723 58.011 56.287 0.002 0.000 0.928 339 K CB -0.352 32.148 32.500 0.001 0.000 0.716 339 K HN 0.505 nan 8.250 nan 0.000 0.459 340 A N 1.709 124.531 122.820 0.004 0.000 1.835 340 A HA -0.229 4.091 4.320 0.000 0.000 0.215 340 A C 2.197 179.784 177.584 0.005 0.000 1.199 340 A CA 1.877 53.917 52.037 0.004 0.000 0.615 340 A CB -0.596 18.406 19.000 0.005 0.000 0.838 340 A HN 0.339 nan 8.150 nan 0.000 0.444 341 E N -0.218 119.986 120.200 0.007 0.000 2.209 341 E HA -0.137 4.213 4.350 0.000 0.000 0.196 341 E C 1.598 178.203 176.600 0.008 0.000 0.993 341 E CA 1.255 57.659 56.400 0.008 0.000 0.819 341 E CB -0.321 29.385 29.700 0.010 0.000 0.745 341 E HN 0.680 nan 8.360 nan 0.000 0.477 342 I N -0.212 120.362 120.570 0.006 0.000 2.584 342 I HA -0.112 4.058 4.170 0.000 0.000 0.255 342 I C 1.909 178.029 176.117 0.004 0.000 1.145 342 I CA 0.790 62.093 61.300 0.005 0.000 1.462 342 I CB -0.033 37.969 38.000 0.003 0.000 1.102 342 I HN 0.036 nan 8.210 nan 0.000 0.433 343 E N 0.821 121.023 120.200 0.004 0.000 2.274 343 E HA -0.094 4.256 4.350 0.000 0.000 0.194 343 E C 2.220 178.823 176.600 0.004 0.000 0.996 343 E CA 0.918 57.320 56.400 0.003 0.000 0.840 343 E CB 0.003 29.705 29.700 0.002 0.000 0.772 343 E HN 0.484 nan 8.360 nan 0.000 0.491 344 A N 1.338 124.161 122.820 0.005 0.000 1.854 344 A HA -0.148 4.172 4.320 0.000 0.000 0.214 344 A C 1.958 179.546 177.584 0.006 0.000 1.192 344 A CA 0.931 52.971 52.037 0.005 0.000 0.611 344 A CB -0.186 18.817 19.000 0.006 0.000 0.832 344 A HN 0.031 nan 8.150 nan 0.000 0.442 345 R N -0.017 120.487 120.500 0.007 0.000 2.080 345 R HA -0.123 4.217 4.340 0.000 0.000 0.236 345 R C 2.042 178.346 176.300 0.007 0.000 1.137 345 R CA 1.619 57.723 56.100 0.008 0.000 0.943 345 R CB -1.692 28.614 30.300 0.009 0.000 0.846 345 R HN 0.398 nan 8.270 nan 0.000 0.431 346 V N 1.928 121.845 119.914 0.006 0.000 2.469 346 V HA -0.243 3.877 4.120 0.000 0.000 0.251 346 V C 2.765 178.862 176.094 0.005 0.000 1.064 346 V CA 2.084 64.387 62.300 0.005 0.000 1.066 346 V CB -0.813 31.011 31.823 0.003 0.000 0.667 346 V HN 0.485 nan 8.190 nan 0.000 0.461 347 S N -0.306 115.397 115.700 0.005 0.000 2.371 347 S HA -0.247 4.223 4.470 0.000 0.000 0.224 347 S C 1.947 176.550 174.600 0.005 0.000 1.029 347 S CA 1.433 59.636 58.200 0.004 0.000 0.978 347 S CB -0.287 62.915 63.200 0.004 0.000 0.833 347 S HN 0.570 nan 8.310 nan 0.000 0.466 348 Q N 1.141 120.945 119.800 0.006 0.000 2.020 348 Q HA 0.116 4.456 4.340 0.000 0.000 0.202 348 Q C 2.200 178.205 176.000 0.008 0.000 0.982 348 Q CA 2.056 57.863 55.803 0.007 0.000 0.838 348 Q CB -0.565 28.178 28.738 0.008 0.000 0.899 348 Q HN 0.681 nan 8.270 nan 0.000 0.423 349 I N 0.016 120.591 120.570 0.009 0.000 2.208 349 I HA -0.328 3.842 4.170 0.000 0.000 0.245 349 I C 2.330 178.453 176.117 0.009 0.000 1.097 349 I CA 1.235 62.542 61.300 0.010 0.000 1.363 349 I CB -0.254 37.753 38.000 0.010 0.000 1.051 349 I HN 0.107 nan 8.210 nan 0.000 0.413 350 R N 0.428 120.933 120.500 0.007 0.000 2.082 350 R HA -0.178 4.162 4.340 0.000 0.000 0.234 350 R C 2.453 178.757 176.300 0.006 0.000 1.136 350 R CA 1.487 57.590 56.100 0.006 0.000 0.935 350 R CB -0.267 30.036 30.300 0.004 0.000 0.842 350 R HN 0.370 nan 8.270 nan 0.000 0.430 351 Q N 0.178 119.981 119.800 0.006 0.000 2.226 351 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 351 Q C 2.022 178.026 176.000 0.007 0.000 0.975 351 Q CA 1.364 57.171 55.803 0.005 0.000 0.866 351 Q CB -0.063 28.678 28.738 0.005 0.000 0.915 351 Q HN 0.400 nan 8.270 nan 0.000 0.440 352 Q N 0.505 120.311 119.800 0.009 0.000 1.993 352 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 352 Q C 2.051 178.058 176.000 0.011 0.000 0.984 352 Q CA 1.251 57.061 55.803 0.011 0.000 0.837 352 Q CB -0.072 28.674 28.738 0.013 0.000 0.902 352 Q HN 0.369 nan 8.270 nan 0.000 0.423 353 I N 0.269 120.846 120.570 0.011 0.000 2.614 353 I HA -0.201 3.969 4.170 0.000 0.000 0.258 353 I C 1.832 177.952 176.117 0.006 0.000 1.189 353 I CA 0.889 62.195 61.300 0.011 0.000 1.462 353 I CB -0.206 37.801 38.000 0.011 0.000 1.092 353 I HN 0.245 nan 8.210 nan 0.000 0.442 354 E N 0.507 120.710 120.200 0.005 0.000 2.338 354 E HA -0.170 4.181 4.350 0.000 0.000 0.197 354 E C 1.800 178.402 176.600 0.002 0.000 1.007 354 E CA 0.685 57.087 56.400 0.003 0.000 0.849 354 E CB 0.239 29.941 29.700 0.003 0.000 0.774 354 E HN 0.427 nan 8.360 nan 0.000 0.506 355 E N -0.256 119.946 120.200 0.004 0.000 2.330 355 E HA -0.013 4.337 4.350 0.000 0.000 0.200 355 E C 0.483 177.086 176.600 0.005 0.000 0.922 355 E CA 0.328 56.730 56.400 0.004 0.000 0.935 355 E CB 0.498 30.202 29.700 0.006 0.000 0.917 355 E HN 0.178 nan 8.360 nan 0.000 0.491 356 T N 0.657 115.215 114.554 0.008 0.000 2.792 356 T HA 0.044 4.394 4.350 0.000 0.000 0.286 356 T C 0.906 175.606 174.700 0.000 0.000 0.970 356 T CA 0.183 62.289 62.100 0.010 0.000 1.187 356 T CB 0.708 69.586 68.868 0.016 0.000 0.915 356 T HN -0.164 nan 8.240 nan 0.000 0.529 357 T N 1.790 116.344 114.554 -0.000 0.000 3.065 357 T HA 0.124 4.474 4.350 0.000 0.000 0.252 357 T C 1.141 175.824 174.700 -0.029 0.000 1.099 357 T CA 0.085 62.177 62.100 -0.014 0.000 1.063 357 T CB 0.094 68.957 68.868 -0.008 0.000 0.948 357 T HN 0.759 nan 8.240 nan 0.000 0.506 358 S N 3.363 119.057 115.700 -0.009 0.000 2.515 358 S HA -0.020 4.450 4.470 0.000 0.000 0.285 358 S C 1.202 175.746 174.600 -0.093 0.000 1.265 358 S CA -0.603 57.589 58.200 -0.013 0.000 1.079 358 S CB 0.202 63.444 63.200 0.070 0.000 0.877 358 S HN 0.477 nan 8.310 nan 0.000 0.493 359 D N 4.328 124.560 120.400 -0.279 0.000 2.349 359 D HA -0.060 4.580 4.640 0.000 0.000 0.224 359 D C 0.581 176.657 176.300 -0.372 0.000 1.029 359 D CA 0.624 54.413 54.000 -0.353 0.000 0.879 359 D CB -0.127 40.391 40.800 -0.469 0.000 0.906 359 D HN 0.687 nan 8.370 nan 0.000 0.528 360 Y N 0.799 121.106 120.300 0.012 0.000 2.331 360 Y HA 0.120 4.670 4.550 0.000 0.000 0.282 360 Y C 2.051 177.965 175.900 0.022 0.000 1.140 360 Y CA 0.073 58.182 58.100 0.015 0.000 1.198 360 Y CB -0.562 37.905 38.460 0.012 0.000 1.159 360 Y HN -0.081 nan 8.280 nan 0.000 0.512 361 D N 1.138 121.660 120.400 0.203 0.000 2.392 361 D HA -0.091 4.549 4.640 0.000 0.000 0.228 361 D C 1.576 177.923 176.300 0.079 0.000 1.003 361 D CA 0.342 54.418 54.000 0.126 0.000 0.917 361 D CB 0.270 41.135 40.800 0.109 0.000 0.890 361 D HN 0.434 nan 8.370 nan 0.000 0.532 362 R N 0.631 121.165 120.500 0.056 0.000 2.120 362 R HA -0.072 4.268 4.340 0.000 0.000 0.234 362 R C 2.001 178.321 176.300 0.034 0.000 1.123 362 R CA 1.019 57.135 56.100 0.027 0.000 0.975 362 R CB -0.404 29.894 30.300 -0.004 0.000 0.866 362 R HN 0.035 nan 8.270 nan 0.000 0.446 363 E N 1.637 121.867 120.200 0.050 0.000 2.216 363 E HA -0.049 4.301 4.350 0.000 0.000 0.192 363 E C 1.204 177.841 176.600 0.063 0.000 0.973 363 E CA 0.574 57.005 56.400 0.050 0.000 0.851 363 E CB 0.178 29.911 29.700 0.055 0.000 0.804 363 E HN 0.466 nan 8.360 nan 0.000 0.477 364 K N 0.184 120.633 120.400 0.082 0.000 2.360 364 K HA -0.104 4.216 4.320 0.000 0.000 0.201 364 K C 1.815 178.456 176.600 0.067 0.000 1.046 364 K CA 0.589 56.932 56.287 0.094 0.000 0.945 364 K CB 0.228 32.801 32.500 0.120 0.000 0.750 364 K HN 0.065 nan 8.250 nan 0.000 0.464 365 L N 0.097 121.351 121.223 0.052 0.000 2.467 365 L HA 0.051 4.391 4.340 0.000 0.000 0.213 365 L C 2.071 178.958 176.870 0.028 0.000 1.053 365 L CA 0.919 55.781 54.840 0.037 0.000 0.847 365 L CB 0.167 42.246 42.059 0.034 0.000 1.075 365 L HN 0.009 nan 8.230 nan 0.000 0.479 366 Q N -0.267 119.550 119.800 0.028 0.000 2.297 366 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 366 Q C 1.702 177.715 176.000 0.021 0.000 0.962 366 Q CA 1.543 57.358 55.803 0.021 0.000 0.879 366 Q CB 0.344 29.093 28.738 0.019 0.000 0.947 366 Q HN 0.667 nan 8.270 nan 0.000 0.462 367 E N 0.270 120.488 120.200 0.029 0.000 2.122 367 E HA -0.173 4.177 4.350 0.000 0.000 0.190 367 E C 1.688 178.302 176.600 0.023 0.000 0.977 367 E CA 0.830 57.247 56.400 0.029 0.000 0.820 367 E CB -0.222 29.503 29.700 0.042 0.000 0.770 367 E HN 0.221 nan 8.360 nan 0.000 0.462 368 R N 0.774 121.288 120.500 0.023 0.000 2.189 368 R HA 0.069 4.409 4.340 0.000 0.000 0.218 368 R C 2.102 178.410 176.300 0.013 0.000 1.074 368 R CA 0.978 57.087 56.100 0.016 0.000 0.991 368 R CB -0.720 29.587 30.300 0.011 0.000 0.883 368 R HN 0.154 nan 8.270 nan 0.000 0.457 369 V N 0.691 120.613 119.914 0.013 0.000 2.591 369 V HA 0.051 4.171 4.120 0.000 0.000 0.249 369 V C 2.149 178.246 176.094 0.005 0.000 1.053 369 V CA 1.567 63.872 62.300 0.009 0.000 1.068 369 V CB -0.120 31.708 31.823 0.009 0.000 0.689 369 V HN 0.524 nan 8.190 nan 0.000 0.462 370 A N -0.543 122.280 122.820 0.005 0.000 2.015 370 A HA -0.167 4.153 4.320 0.000 0.000 0.219 370 A C 2.033 179.613 177.584 -0.007 0.000 1.163 370 A CA 1.600 53.637 52.037 -0.000 0.000 0.646 370 A CB -0.418 18.583 19.000 0.002 0.000 0.806 370 A HN 0.529 nan 8.150 nan 0.000 0.448 371 K N -0.815 119.581 120.400 -0.006 0.000 2.515 371 K HA 0.163 4.483 4.320 0.000 0.000 0.196 371 K C 1.276 177.864 176.600 -0.020 0.000 1.038 371 K CA 0.604 56.881 56.287 -0.017 0.000 0.967 371 K CB -0.093 32.401 32.500 -0.008 0.000 0.780 371 K HN 0.527 nan 8.250 nan 0.000 0.483 372 L N -1.947 119.270 121.223 -0.010 0.000 2.586 372 L HA 0.229 4.569 4.340 0.000 0.000 0.204 372 L C 1.081 177.946 176.870 -0.009 0.000 1.053 372 L CA 0.101 54.936 54.840 -0.008 0.000 0.856 372 L CB 0.206 42.265 42.059 -0.000 0.000 1.192 372 L HN -0.065 nan 8.230 nan 0.000 0.484 373 A N -0.269 122.547 122.820 -0.006 0.000 2.648 373 A HA 0.478 4.798 4.320 0.000 0.000 0.269 373 A C 1.137 178.716 177.584 -0.009 0.000 1.392 373 A CA 0.651 52.684 52.037 -0.006 0.000 1.019 373 A CB -0.767 18.231 19.000 -0.003 0.000 1.009 373 A HN 0.418 nan 8.150 nan 0.000 0.565 374 G N -1.297 107.495 108.800 -0.013 0.000 2.754 374 G HA2 0.494 4.454 3.960 0.000 0.000 0.205 374 G HA3 0.494 4.454 3.960 0.000 0.000 0.205 374 G C 0.839 175.727 174.900 -0.020 0.000 1.213 374 G CA 0.596 45.687 45.100 -0.015 0.000 0.616 374 G HN 1.757 nan 8.290 nan 0.000 0.900 375 G N -1.256 107.529 108.800 -0.025 0.000 2.710 375 G HA2 0.179 4.139 3.960 0.000 0.000 0.668 375 G HA3 0.179 4.139 3.960 0.000 0.000 0.668 375 G C -0.801 174.078 174.900 -0.035 0.000 1.320 375 G CA -0.262 44.821 45.100 -0.028 0.000 0.860 375 G HN 1.183 nan 8.290 nan 0.000 0.538 376 V N 1.016 120.909 119.914 -0.036 0.000 2.385 376 V HA 0.679 4.799 4.120 0.000 0.000 0.277 376 V C 0.950 177.025 176.094 -0.031 0.000 1.012 376 V CA 0.027 62.304 62.300 -0.039 0.000 0.832 376 V CB 0.525 32.318 31.823 -0.051 0.000 1.028 376 V HN 2.174 nan 8.190 nan 0.000 0.436 377 A N 3.302 126.105 122.820 -0.028 0.000 2.455 377 A HA 0.598 4.918 4.320 0.000 0.000 0.244 377 A C 0.105 177.675 177.584 -0.024 0.000 1.099 377 A CA 0.318 52.340 52.037 -0.025 0.000 0.786 377 A CB 0.820 19.805 19.000 -0.025 0.000 1.051 377 A HN 1.775 nan 8.150 nan 0.000 0.508 378 V N 2.639 122.540 119.914 -0.020 0.000 2.848 378 V HA 0.343 4.463 4.120 0.000 0.000 0.262 378 V C -0.756 175.330 176.094 -0.013 0.000 1.061 378 V CA -0.525 61.765 62.300 -0.016 0.000 0.930 378 V CB 0.374 32.188 31.823 -0.015 0.000 1.058 378 V HN 0.736 nan 8.190 nan 0.000 0.491 379 I N 5.225 125.788 120.570 -0.013 0.000 2.668 379 I HA 0.307 4.477 4.170 0.000 0.000 0.285 379 I C 0.687 176.807 176.117 0.006 0.000 1.168 379 I CA 0.324 61.618 61.300 -0.010 0.000 1.424 379 I CB 0.405 38.396 38.000 -0.014 0.000 1.377 379 I HN 0.542 nan 8.210 nan 0.000 0.560 380 R N 6.239 126.748 120.500 0.015 0.000 2.278 380 R HA 0.313 4.653 4.340 0.000 0.000 0.322 380 R C -0.949 175.381 176.300 0.049 0.000 1.058 380 R CA -0.547 55.568 56.100 0.026 0.000 0.991 380 R CB 0.564 30.877 30.300 0.021 0.000 1.140 380 R HN 0.536 nan 8.270 nan 0.000 0.518 381 V N 1.110 121.055 119.914 0.052 0.000 2.614 381 V HA 0.848 4.968 4.120 0.000 0.000 0.291 381 V C 0.507 176.634 176.094 0.055 0.000 1.049 381 V CA -0.317 62.027 62.300 0.074 0.000 1.038 381 V CB 1.135 32.997 31.823 0.064 0.000 0.980 381 V HN 0.651 nan 8.190 nan 0.000 0.481 382 G N 1.975 110.811 108.800 0.061 0.000 2.706 382 G HA2 0.818 4.778 3.960 0.000 0.000 0.297 382 G HA3 0.818 4.778 3.960 0.000 0.000 0.297 382 G C -0.443 174.460 174.900 0.005 0.000 1.403 382 G CA -0.150 44.968 45.100 0.030 0.000 0.954 382 G HN 1.264 nan 8.290 nan 0.000 0.500 383 G N -0.263 108.532 108.800 -0.008 0.000 3.003 383 G HA2 0.470 4.430 3.960 0.000 0.000 0.243 383 G HA3 0.470 4.430 3.960 0.000 0.000 0.243 383 G C 0.659 175.545 174.900 -0.024 0.000 1.176 383 G CA -0.338 44.746 45.100 -0.027 0.000 0.812 383 G HN 0.411 nan 8.290 nan 0.000 0.584 384 M N 0.344 119.928 119.600 -0.026 0.000 2.257 384 M HA 0.221 4.701 4.480 0.000 0.000 0.260 384 M C 1.482 177.774 176.300 -0.014 0.000 1.102 384 M CA 1.478 56.766 55.300 -0.021 0.000 1.169 384 M CB -1.563 31.023 32.600 -0.024 0.000 1.323 384 M HN 0.644 nan 8.290 nan 0.000 0.447 385 T N -2.650 111.897 114.554 -0.012 0.000 2.888 385 T HA 0.377 4.727 4.350 0.000 0.000 0.288 385 T C 0.763 175.460 174.700 -0.005 0.000 1.063 385 T CA -0.702 61.393 62.100 -0.008 0.000 1.010 385 T CB 2.297 71.160 68.868 -0.008 0.000 1.214 385 T HN 0.213 nan 8.240 nan 0.000 0.533 386 E N -0.093 120.106 120.200 -0.003 0.000 2.267 386 E HA -0.074 4.276 4.350 0.000 0.000 0.197 386 E C 1.501 178.100 176.600 -0.000 0.000 0.998 386 E CA 1.026 57.425 56.400 -0.001 0.000 0.830 386 E CB -0.395 29.305 29.700 -0.000 0.000 0.751 386 E HN 0.638 nan 8.360 nan 0.000 0.491 387 I N 0.055 120.624 120.570 -0.002 0.000 3.444 387 I HA -0.109 4.061 4.170 0.000 0.000 0.287 387 I C 1.843 177.958 176.117 -0.004 0.000 1.302 387 I CA 0.651 61.950 61.300 -0.002 0.000 1.368 387 I CB 0.005 38.003 38.000 -0.003 0.000 1.048 387 I HN -0.013 nan 8.210 nan 0.000 0.487 388 E N 0.215 120.412 120.200 -0.005 0.000 2.290 388 E HA 0.031 4.381 4.350 0.000 0.000 0.195 388 E C 2.166 178.765 176.600 -0.002 0.000 0.938 388 E CA 0.217 56.612 56.400 -0.008 0.000 1.018 388 E CB 0.205 29.896 29.700 -0.016 0.000 1.042 388 E HN 0.071 nan 8.360 nan 0.000 0.483 389 V N 2.316 122.230 119.914 0.001 0.000 2.282 389 V HA -0.294 3.826 4.120 0.000 0.000 0.249 389 V C 1.959 178.060 176.094 0.012 0.000 1.057 389 V CA 1.876 64.181 62.300 0.009 0.000 1.032 389 V CB -0.445 31.383 31.823 0.008 0.000 0.645 389 V HN 0.209 nan 8.190 nan 0.000 0.447 390 K N -0.437 119.968 120.400 0.009 0.000 2.362 390 K HA -0.156 4.164 4.320 0.000 0.000 0.200 390 K C 2.137 178.743 176.600 0.011 0.000 1.046 390 K CA 0.922 57.215 56.287 0.010 0.000 0.952 390 K CB -0.050 32.454 32.500 0.007 0.000 0.753 390 K HN 0.545 nan 8.250 nan 0.000 0.466 391 E N 1.522 121.728 120.200 0.009 0.000 2.075 391 E HA -0.082 4.268 4.350 0.000 0.000 0.190 391 E C 1.825 178.434 176.600 0.015 0.000 0.969 391 E CA 0.581 56.987 56.400 0.010 0.000 0.815 391 E CB 0.213 29.916 29.700 0.004 0.000 0.776 391 E HN 0.154 nan 8.360 nan 0.000 0.457 392 R N 0.591 121.102 120.500 0.019 0.000 2.148 392 R HA -0.012 4.328 4.340 0.000 0.000 0.223 392 R C 2.508 178.832 176.300 0.040 0.000 1.088 392 R CA 0.701 56.821 56.100 0.034 0.000 0.985 392 R CB -0.041 30.283 30.300 0.040 0.000 0.880 392 R HN 0.014 nan 8.270 nan 0.000 0.451 393 K N 0.816 121.235 120.400 0.032 0.000 2.211 393 K HA -0.148 4.172 4.320 0.000 0.000 0.203 393 K C 0.710 177.325 176.600 0.025 0.000 1.050 393 K CA 1.337 57.642 56.287 0.029 0.000 0.945 393 K CB 0.175 32.688 32.500 0.023 0.000 0.732 393 K HN 0.121 nan 8.250 nan 0.000 0.451 394 D N -0.001 120.412 120.400 0.022 0.000 2.194 394 D HA -0.089 4.551 4.640 0.000 0.000 0.204 394 D C 2.010 178.322 176.300 0.020 0.000 0.964 394 D CA 0.730 54.740 54.000 0.018 0.000 0.846 394 D CB 0.079 40.888 40.800 0.015 0.000 0.962 394 D HN 0.142 nan 8.370 nan 0.000 0.490 395 R N 0.510 121.025 120.500 0.025 0.000 2.073 395 R HA -0.038 4.302 4.340 0.000 0.000 0.229 395 R C 2.212 178.531 176.300 0.031 0.000 1.120 395 R CA 0.653 56.770 56.100 0.028 0.000 0.967 395 R CB -0.231 30.089 30.300 0.035 0.000 0.862 395 R HN -0.066 nan 8.270 nan 0.000 0.436 396 V N 0.961 120.898 119.914 0.037 0.000 2.307 396 V HA -0.225 3.895 4.120 0.000 0.000 0.245 396 V C 1.820 177.926 176.094 0.019 0.000 1.045 396 V CA 2.083 64.402 62.300 0.032 0.000 1.024 396 V CB -0.467 31.379 31.823 0.040 0.000 0.651 396 V HN 0.390 nan 8.190 nan 0.000 0.449 397 D N -0.373 120.039 120.400 0.018 0.000 2.182 397 D HA -0.176 4.464 4.640 0.000 0.000 0.201 397 D C 1.829 178.136 176.300 0.012 0.000 0.986 397 D CA 1.194 55.202 54.000 0.013 0.000 0.847 397 D CB -0.091 40.718 40.800 0.014 0.000 0.942 397 D HN 0.394 nan 8.370 nan 0.000 0.467 398 D N -0.958 119.450 120.400 0.014 0.000 2.194 398 D HA 0.068 4.708 4.640 0.000 0.000 0.204 398 D C 1.744 178.051 176.300 0.011 0.000 0.964 398 D CA 0.945 54.952 54.000 0.012 0.000 0.846 398 D CB 0.041 40.849 40.800 0.012 0.000 0.962 398 D HN 0.158 nan 8.370 nan 0.000 0.490 399 A N 0.023 122.850 122.820 0.013 0.000 2.021 399 A HA 0.041 4.361 4.320 0.000 0.000 0.216 399 A C 1.960 179.549 177.584 0.008 0.000 1.163 399 A CA 0.354 52.398 52.037 0.012 0.000 0.676 399 A CB -0.379 18.631 19.000 0.016 0.000 0.818 399 A HN 0.286 nan 8.150 nan 0.000 0.453 400 L N -0.594 120.632 121.223 0.005 0.000 2.478 400 L HA 0.086 4.426 4.340 0.000 0.000 0.223 400 L C 1.478 178.349 176.870 0.002 0.000 1.140 400 L CA 1.310 56.150 54.840 0.000 0.000 0.842 400 L CB -0.342 41.715 42.059 -0.003 0.000 0.953 400 L HN 0.339 nan 8.230 nan 0.000 0.452 401 N N -0.584 118.119 118.700 0.005 0.000 2.409 401 N HA 0.055 4.795 4.740 0.000 0.000 0.174 401 N C 1.671 177.185 175.510 0.006 0.000 1.037 401 N CA 0.871 53.924 53.050 0.005 0.000 0.898 401 N CB 0.343 38.834 38.487 0.006 0.000 1.010 401 N HN 0.506 nan 8.380 nan 0.000 0.445 402 A N 0.275 123.100 122.820 0.007 0.000 1.970 402 A HA -0.018 4.303 4.320 0.000 0.000 0.216 402 A C 2.202 179.793 177.584 0.012 0.000 1.170 402 A CA 1.311 53.354 52.037 0.009 0.000 0.645 402 A CB -0.576 18.430 19.000 0.010 0.000 0.816 402 A HN 0.199 nan 8.150 nan 0.000 0.447 403 T N -0.660 113.899 114.554 0.010 0.000 2.732 403 T HA -0.092 4.258 4.350 0.000 0.000 0.261 403 T C 2.019 176.724 174.700 0.008 0.000 1.040 403 T CA 1.301 63.407 62.100 0.010 0.000 1.145 403 T CB -0.243 68.628 68.868 0.004 0.000 0.866 403 T HN 0.469 nan 8.240 nan 0.000 0.427 404 R N 0.968 121.471 120.500 0.004 0.000 2.211 404 R HA -0.061 4.279 4.340 0.000 0.000 0.240 404 R C 2.112 178.416 176.300 0.006 0.000 1.144 404 R CA 1.272 57.374 56.100 0.003 0.000 0.992 404 R CB -0.240 30.061 30.300 0.000 0.000 0.869 404 R HN 0.424 nan 8.270 nan 0.000 0.462 405 A N -1.038 121.787 122.820 0.009 0.000 2.115 405 A HA 0.275 4.595 4.320 0.000 0.000 0.211 405 A C 1.952 179.546 177.584 0.016 0.000 1.169 405 A CA 0.571 52.615 52.037 0.011 0.000 0.787 405 A CB 0.056 19.062 19.000 0.010 0.000 0.858 405 A HN 0.374 nan 8.150 nan 0.000 0.474 406 A N 0.207 123.038 122.820 0.019 0.000 1.968 406 A HA 0.089 4.409 4.320 0.000 0.000 0.217 406 A C 2.129 179.729 177.584 0.026 0.000 1.169 406 A CA 1.664 53.718 52.037 0.027 0.000 0.638 406 A CB -0.883 18.135 19.000 0.031 0.000 0.812 406 A HN 1.082 nan 8.150 nan 0.000 0.446 407 V N -2.705 117.219 119.914 0.018 0.000 2.871 407 V HA -0.141 3.979 4.120 0.000 0.000 0.256 407 V C 2.003 178.105 176.094 0.013 0.000 1.082 407 V CA 1.993 64.302 62.300 0.014 0.000 1.105 407 V CB -0.803 31.025 31.823 0.008 0.000 0.713 407 V HN 0.506 nan 8.190 nan 0.000 0.473 408 Q N 0.890 120.698 119.800 0.014 0.000 2.049 408 Q HA -0.033 4.307 4.340 0.000 0.000 0.198 408 Q C 1.764 177.774 176.000 0.016 0.000 0.971 408 Q CA 2.189 58.000 55.803 0.013 0.000 0.833 408 Q CB 0.068 28.813 28.738 0.013 0.000 0.896 408 Q HN 0.832 nan 8.270 nan 0.000 0.434 409 E N -1.541 118.671 120.200 0.021 0.000 2.759 409 E HA 0.302 4.652 4.350 0.000 0.000 0.220 409 E C -0.010 176.610 176.600 0.033 0.000 0.974 409 E CA 0.126 56.541 56.400 0.024 0.000 1.148 409 E CB 1.604 31.318 29.700 0.023 0.000 1.059 409 E HN 0.310 nan 8.360 nan 0.000 0.493 410 G N 2.179 111.000 108.800 0.035 0.000 2.685 410 G HA2 -0.185 3.775 3.960 0.000 0.000 0.387 410 G HA3 -0.185 3.775 3.960 0.000 0.000 0.387 410 G C -0.496 174.445 174.900 0.069 0.000 1.324 410 G CA -0.392 44.737 45.100 0.049 0.000 0.878 410 G HN 0.232 nan 8.290 nan 0.000 0.527 411 I N -2.861 117.773 120.570 0.107 0.000 2.740 411 I HA 0.943 5.113 4.170 0.000 0.000 0.303 411 I C -0.013 176.243 176.117 0.231 0.000 1.044 411 I CA -1.463 59.924 61.300 0.146 0.000 1.064 411 I CB 2.122 40.227 38.000 0.175 0.000 1.249 411 I HN 1.273 nan 8.210 nan 0.000 0.433 412 V N 4.848 124.851 119.914 0.148 0.000 3.147 412 V HA 0.557 4.677 4.120 0.000 0.000 0.306 412 V C -0.289 175.676 176.094 -0.215 0.000 1.209 412 V CA -0.736 61.620 62.300 0.094 0.000 1.023 412 V CB 2.495 34.362 31.823 0.072 0.000 1.059 412 V HN 0.961 nan 8.190 nan 0.000 0.435 413 V N 3.210 122.816 119.914 -0.513 0.000 2.726 413 V HA 0.464 4.584 4.120 0.000 0.000 0.304 413 V C 0.895 176.832 176.094 -0.261 0.000 1.115 413 V CA 0.968 62.931 62.300 -0.561 0.000 1.264 413 V CB -0.616 30.954 31.823 -0.422 0.000 0.867 413 V HN 1.255 nan 8.190 nan 0.000 0.498 414 G N 2.426 111.092 108.800 -0.224 0.000 2.543 414 G HA2 0.604 4.564 3.960 0.000 0.000 0.267 414 G HA3 0.604 4.564 3.960 0.000 0.000 0.267 414 G C 0.941 175.768 174.900 -0.122 0.000 1.406 414 G CA -0.475 44.545 45.100 -0.134 0.000 1.048 414 G HN 2.297 nan 8.290 nan 0.000 0.548 415 G N -2.279 106.464 108.800 -0.095 0.000 2.148 415 G HA2 0.233 4.193 3.960 0.000 0.000 0.254 415 G HA3 0.233 4.193 3.960 0.000 0.000 0.254 415 G C 1.441 176.304 174.900 -0.061 0.000 0.981 415 G CA 1.064 46.112 45.100 -0.085 0.000 0.670 415 G HN 2.513 nan 8.290 nan 0.000 0.528 416 G N -2.439 106.328 108.800 -0.056 0.000 2.160 416 G HA2 -0.114 3.846 3.960 0.000 0.000 0.251 416 G HA3 -0.114 3.846 3.960 0.000 0.000 0.251 416 G C 1.097 175.974 174.900 -0.038 0.000 1.008 416 G CA 1.112 46.188 45.100 -0.041 0.000 0.724 416 G HN 1.550 nan 8.290 nan 0.000 0.514 417 V N -0.291 119.592 119.914 -0.052 0.000 2.725 417 V HA 0.221 4.341 4.120 0.000 0.000 0.247 417 V C 3.063 179.144 176.094 -0.022 0.000 1.058 417 V CA 2.075 64.352 62.300 -0.040 0.000 1.080 417 V CB -0.653 31.132 31.823 -0.063 0.000 0.713 417 V HN 0.836 nan 8.190 nan 0.000 0.465 418 A N 0.818 123.617 122.820 -0.035 0.000 1.903 418 A HA -0.222 4.098 4.320 0.000 0.000 0.219 418 A C 2.144 179.730 177.584 0.004 0.000 1.191 418 A CA 2.052 54.081 52.037 -0.013 0.000 0.638 418 A CB -0.655 18.334 19.000 -0.019 0.000 0.823 418 A HN 0.380 nan 8.150 nan 0.000 0.451 419 L N -0.465 120.757 121.223 -0.002 0.000 2.012 419 L HA -0.141 4.199 4.340 0.000 0.000 0.210 419 L C 2.677 179.553 176.870 0.010 0.000 1.073 419 L CA 1.568 56.410 54.840 0.004 0.000 0.748 419 L CB -1.254 40.803 42.059 -0.003 0.000 0.891 419 L HN 0.233 nan 8.230 nan 0.000 0.431 420 V N -0.847 119.072 119.914 0.009 0.000 2.407 420 V HA -0.247 3.873 4.120 0.000 0.000 0.248 420 V C 2.629 178.742 176.094 0.033 0.000 1.055 420 V CA 1.141 63.452 62.300 0.018 0.000 1.049 420 V CB -0.435 31.398 31.823 0.017 0.000 0.662 420 V HN 0.478 nan 8.190 nan 0.000 0.455 421 Q N 0.367 120.189 119.800 0.037 0.000 2.016 421 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 421 Q C 2.478 178.505 176.000 0.046 0.000 0.978 421 Q CA 1.935 57.770 55.803 0.054 0.000 0.833 421 Q CB -1.039 27.736 28.738 0.062 0.000 0.895 421 Q HN 0.637 nan 8.270 nan 0.000 0.427 422 G N 0.768 109.590 108.800 0.037 0.000 2.462 422 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 422 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 422 G C 1.473 176.390 174.900 0.028 0.000 1.121 422 G CA 1.048 46.168 45.100 0.033 0.000 0.758 422 G HN 0.437 nan 8.290 nan 0.000 0.559 423 A N 0.305 123.141 122.820 0.026 0.000 2.125 423 A HA 0.057 4.377 4.320 0.000 0.000 0.219 423 A C 2.197 179.796 177.584 0.025 0.000 1.156 423 A CA 1.823 53.873 52.037 0.022 0.000 0.671 423 A CB -0.293 18.718 19.000 0.020 0.000 0.794 423 A HN 0.384 nan 8.150 nan 0.000 0.459 424 K N -0.585 119.833 120.400 0.031 0.000 2.147 424 K HA -0.053 4.267 4.320 0.000 0.000 0.205 424 K C 1.653 178.269 176.600 0.026 0.000 1.049 424 K CA 1.196 57.502 56.287 0.032 0.000 0.936 424 K CB -0.221 32.303 32.500 0.040 0.000 0.722 424 K HN 0.301 nan 8.250 nan 0.000 0.446 425 V N 1.388 121.318 119.914 0.026 0.000 2.469 425 V HA -0.216 3.904 4.120 0.000 0.000 0.251 425 V C 1.659 177.764 176.094 0.018 0.000 1.064 425 V CA 1.472 63.785 62.300 0.022 0.000 1.066 425 V CB -0.475 31.362 31.823 0.022 0.000 0.667 425 V HN 0.296 nan 8.190 nan 0.000 0.461 426 L N 0.042 121.275 121.223 0.017 0.000 2.675 426 L HA -0.001 4.339 4.340 0.000 0.000 0.239 426 L C 2.242 179.120 176.870 0.014 0.000 1.151 426 L CA 0.204 55.053 54.840 0.014 0.000 0.905 426 L CB -0.564 41.503 42.059 0.013 0.000 1.057 426 L HN 0.253 nan 8.230 nan 0.000 0.435 427 E N 1.695 121.904 120.200 0.015 0.000 2.033 427 E HA -0.197 4.153 4.350 0.000 0.000 0.199 427 E C 2.092 178.699 176.600 0.011 0.000 1.011 427 E CA 1.897 58.306 56.400 0.014 0.000 0.815 427 E CB -0.319 29.390 29.700 0.015 0.000 0.755 427 E HN 0.331 nan 8.360 nan 0.000 0.451 428 G N -0.571 108.236 108.800 0.011 0.000 3.020 428 G HA2 0.056 4.016 3.960 0.000 0.000 0.217 428 G HA3 0.056 4.016 3.960 0.000 0.000 0.217 428 G C 0.290 175.195 174.900 0.009 0.000 1.144 428 G CA -0.195 44.910 45.100 0.009 0.000 0.760 428 G HN 0.213 nan 8.290 nan 0.000 0.548 429 L N 1.763 122.991 121.223 0.009 0.000 2.554 429 L HA 0.385 4.725 4.340 0.000 0.000 0.293 429 L C -0.147 176.727 176.870 0.008 0.000 1.252 429 L CA 0.305 55.151 54.840 0.009 0.000 0.862 429 L CB 0.909 42.974 42.059 0.010 0.000 1.113 429 L HN -0.032 nan 8.230 nan 0.000 0.510 430 S N 1.684 117.388 115.700 0.007 0.000 2.541 430 S HA 0.807 5.277 4.470 0.000 0.000 0.271 430 S C -0.227 174.376 174.600 0.006 0.000 1.133 430 S CA -0.175 58.029 58.200 0.006 0.000 0.876 430 S CB 1.680 64.883 63.200 0.006 0.000 1.105 430 S HN 1.073 nan 8.310 nan 0.000 0.470 431 G N 0.342 109.145 108.800 0.006 0.000 2.601 431 G HA2 0.607 4.567 3.960 0.000 0.000 0.317 431 G HA3 0.607 4.567 3.960 0.000 0.000 0.317 431 G C 0.853 175.756 174.900 0.005 0.000 1.246 431 G CA -0.142 44.962 45.100 0.005 0.000 1.012 431 G HN 0.856 nan 8.290 nan 0.000 0.494 432 A N -0.260 122.563 122.820 0.005 0.000 2.178 432 A HA 0.141 4.461 4.320 0.000 0.000 0.218 432 A C 0.963 178.550 177.584 0.004 0.000 1.157 432 A CA 1.534 53.574 52.037 0.004 0.000 0.689 432 A CB -0.713 18.290 19.000 0.004 0.000 0.787 432 A HN 0.925 nan 8.150 nan 0.000 0.465 433 N N -3.658 115.044 118.700 0.004 0.000 3.127 433 N HA 0.070 4.810 4.740 0.000 0.000 0.239 433 N C 0.238 175.750 175.510 0.004 0.000 1.407 433 N CA 0.092 53.144 53.050 0.004 0.000 0.891 433 N CB 0.071 38.560 38.487 0.004 0.000 1.447 433 N HN -0.107 nan 8.380 nan 0.000 0.507 434 S N -0.018 115.684 115.700 0.004 0.000 2.380 434 S HA -0.229 4.241 4.470 0.000 0.000 0.229 434 S C 0.801 175.404 174.600 0.004 0.000 1.043 434 S CA 1.905 60.108 58.200 0.004 0.000 1.038 434 S CB -0.442 62.760 63.200 0.003 0.000 0.872 434 S HN 0.662 nan 8.310 nan 0.000 0.456 435 D N 1.206 121.609 120.400 0.004 0.000 2.084 435 D HA -0.087 4.553 4.640 0.000 0.000 0.194 435 D C 2.186 178.489 176.300 0.005 0.000 0.990 435 D CA 1.170 55.173 54.000 0.005 0.000 0.826 435 D CB -0.489 40.314 40.800 0.005 0.000 0.971 435 D HN 0.454 nan 8.370 nan 0.000 0.453 436 Q N -0.060 119.743 119.800 0.005 0.000 2.170 436 Q HA -0.151 4.189 4.340 0.000 0.000 0.203 436 Q C 1.246 177.249 176.000 0.006 0.000 0.976 436 Q CA 1.135 56.942 55.803 0.005 0.000 0.858 436 Q CB 0.171 28.912 28.738 0.005 0.000 0.907 436 Q HN 0.229 nan 8.270 nan 0.000 0.433 437 D N -0.368 120.035 120.400 0.005 0.000 2.117 437 D HA -0.113 4.527 4.640 0.000 0.000 0.198 437 D C 1.660 177.964 176.300 0.005 0.000 0.982 437 D CA 1.180 55.183 54.000 0.005 0.000 0.828 437 D CB -0.186 40.617 40.800 0.005 0.000 0.967 437 D HN 0.305 nan 8.370 nan 0.000 0.464 438 A N 0.908 123.731 122.820 0.005 0.000 1.883 438 A HA -0.093 4.227 4.320 0.000 0.000 0.217 438 A C 2.408 179.996 177.584 0.005 0.000 1.186 438 A CA 2.268 54.308 52.037 0.005 0.000 0.624 438 A CB -1.224 17.779 19.000 0.005 0.000 0.822 438 A HN 0.307 nan 8.150 nan 0.000 0.444 439 G N -0.184 108.620 108.800 0.006 0.000 2.442 439 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 439 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 439 G C 1.511 176.414 174.900 0.006 0.000 1.141 439 G CA 1.176 46.279 45.100 0.006 0.000 0.763 439 G HN 0.504 nan 8.290 nan 0.000 0.554 440 I N 1.068 121.642 120.570 0.006 0.000 2.252 440 I HA -0.115 4.055 4.170 0.000 0.000 0.245 440 I C 3.223 179.344 176.117 0.007 0.000 1.102 440 I CA 0.904 62.208 61.300 0.007 0.000 1.385 440 I CB -0.134 37.870 38.000 0.007 0.000 1.064 440 I HN 0.247 nan 8.210 nan 0.000 0.414 441 A N 0.793 123.616 122.820 0.006 0.000 1.969 441 A HA -0.118 4.202 4.320 0.000 0.000 0.218 441 A C 2.275 179.863 177.584 0.005 0.000 1.169 441 A CA 1.108 53.149 52.037 0.006 0.000 0.635 441 A CB -0.665 18.338 19.000 0.005 0.000 0.810 441 A HN 0.345 nan 8.150 nan 0.000 0.445 442 I N 0.001 120.574 120.570 0.005 0.000 2.127 442 I HA -0.265 3.905 4.170 0.000 0.000 0.241 442 I C 2.187 178.306 176.117 0.004 0.000 1.075 442 I CA 1.159 62.462 61.300 0.004 0.000 1.334 442 I CB -0.237 37.766 38.000 0.005 0.000 1.040 442 I HN 0.252 nan 8.210 nan 0.000 0.405 443 I N 0.410 120.983 120.570 0.005 0.000 2.286 443 I HA -0.267 3.903 4.170 0.000 0.000 0.248 443 I C 2.590 178.710 176.117 0.006 0.000 1.115 443 I CA 1.383 62.686 61.300 0.006 0.000 1.392 443 I CB -1.130 36.874 38.000 0.007 0.000 1.065 443 I HN 0.265 nan 8.210 nan 0.000 0.418 444 R N 0.728 121.232 120.500 0.007 0.000 2.159 444 R HA -0.154 4.186 4.340 0.000 0.000 0.237 444 R C 2.242 178.546 176.300 0.007 0.000 1.131 444 R CA 1.422 57.526 56.100 0.008 0.000 0.982 444 R CB 0.029 30.334 30.300 0.009 0.000 0.868 444 R HN 0.245 nan 8.270 nan 0.000 0.453 445 R N -1.482 119.021 120.500 0.004 0.000 2.146 445 R HA 0.236 4.576 4.340 0.000 0.000 0.206 445 R C 2.050 178.350 176.300 -0.000 0.000 1.049 445 R CA 0.796 56.897 56.100 0.002 0.000 1.029 445 R CB 0.000 30.301 30.300 0.001 0.000 0.949 445 R HN 0.141 nan 8.270 nan 0.000 0.471 446 A N 1.175 123.995 122.820 0.000 0.000 1.978 446 A HA -0.119 4.201 4.320 0.000 0.000 0.220 446 A C 1.938 179.521 177.584 -0.002 0.000 1.170 446 A CA 1.168 53.204 52.037 -0.001 0.000 0.636 446 A CB -0.590 18.410 19.000 0.000 0.000 0.810 446 A HN 0.193 nan 8.150 nan 0.000 0.448 447 L N -0.705 120.518 121.223 0.000 0.000 2.353 447 L HA -0.141 4.199 4.340 0.000 0.000 0.220 447 L C 1.967 178.835 176.870 -0.004 0.000 1.133 447 L CA 1.051 55.890 54.840 -0.000 0.000 0.798 447 L CB -0.422 41.639 42.059 0.004 0.000 0.922 447 L HN 0.444 nan 8.230 nan 0.000 0.445 448 E N -0.072 120.125 120.200 -0.005 0.000 2.489 448 E HA 0.015 4.365 4.350 0.000 0.000 0.193 448 E C 2.094 178.683 176.600 -0.018 0.000 1.057 448 E CA 0.411 56.804 56.400 -0.011 0.000 0.866 448 E CB 0.183 29.878 29.700 -0.009 0.000 0.916 448 E HN 0.474 nan 8.360 nan 0.000 0.500 449 A N 2.470 125.281 122.820 -0.015 0.000 1.835 449 A HA -0.111 4.209 4.320 0.000 0.000 0.215 449 A C -0.304 177.267 177.584 -0.022 0.000 1.199 449 A CA 1.072 53.099 52.037 -0.018 0.000 0.615 449 A CB -1.522 17.470 19.000 -0.013 0.000 0.838 449 A HN 0.110 nan 8.150 nan 0.000 0.444 450 P HA -0.132 nan 4.420 nan 0.000 0.221 450 P C 1.629 178.911 177.300 -0.030 0.000 1.145 450 P CA 1.201 64.287 63.100 -0.023 0.000 0.795 450 P CB -0.091 31.597 31.700 -0.020 0.000 0.775 451 M N -1.240 118.340 119.600 -0.034 0.000 2.191 451 M HA -0.046 4.434 4.480 0.000 0.000 0.262 451 M C 2.066 178.327 176.300 -0.065 0.000 1.083 451 M CA 1.488 56.762 55.300 -0.044 0.000 1.154 451 M CB -0.012 32.562 32.600 -0.043 0.000 1.344 451 M HN -0.271 nan 8.290 nan 0.000 0.431 452 R N -0.141 120.321 120.500 -0.064 0.000 2.105 452 R HA -0.224 4.116 4.340 0.000 0.000 0.239 452 R C 2.156 178.414 176.300 -0.070 0.000 1.135 452 R CA 1.776 57.828 56.100 -0.080 0.000 0.967 452 R CB -0.467 29.798 30.300 -0.059 0.000 0.861 452 R HN 0.381 nan 8.270 nan 0.000 0.442 453 Q N 1.123 120.894 119.800 -0.049 0.000 1.967 453 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 453 Q C 1.887 177.864 176.000 -0.038 0.000 0.985 453 Q CA 1.721 57.501 55.803 -0.038 0.000 0.839 453 Q CB -0.312 28.409 28.738 -0.028 0.000 0.906 453 Q HN 0.339 nan 8.270 nan 0.000 0.423 454 I N 0.307 120.856 120.570 -0.034 0.000 2.300 454 I HA -0.356 3.814 4.170 0.000 0.000 0.252 454 I C 2.072 178.180 176.117 -0.016 0.000 1.119 454 I CA 1.186 62.473 61.300 -0.022 0.000 1.384 454 I CB -0.416 37.574 38.000 -0.017 0.000 1.062 454 I HN 0.337 nan 8.210 nan 0.000 0.426 455 A N 0.015 122.798 122.820 -0.061 0.000 1.898 455 A HA -0.121 4.199 4.320 0.000 0.000 0.214 455 A C 2.243 179.777 177.584 -0.084 0.000 1.183 455 A CA 0.972 52.938 52.037 -0.118 0.000 0.622 455 A CB -0.307 18.510 19.000 -0.306 0.000 0.824 455 A HN 0.297 nan 8.150 nan 0.000 0.444 456 E N 0.743 120.899 120.200 -0.073 0.000 2.051 456 E HA -0.187 4.163 4.350 0.000 0.000 0.192 456 E C 1.601 178.184 176.600 -0.029 0.000 0.991 456 E CA 1.221 57.590 56.400 -0.051 0.000 0.799 456 E CB -0.500 29.174 29.700 -0.044 0.000 0.748 456 E HN 0.515 nan 8.360 nan 0.000 0.449 457 N N 0.941 119.627 118.700 -0.023 0.000 2.205 457 N HA -0.140 4.600 4.740 0.000 0.000 0.186 457 N C 1.531 177.038 175.510 -0.006 0.000 1.015 457 N CA 1.330 54.371 53.050 -0.014 0.000 0.862 457 N CB -0.236 38.243 38.487 -0.014 0.000 0.986 457 N HN 0.170 nan 8.380 nan 0.000 0.429 458 A N -0.820 122.002 122.820 0.003 0.000 2.169 458 A HA 0.412 4.732 4.320 0.000 0.000 0.212 458 A C 1.598 179.194 177.584 0.020 0.000 1.153 458 A CA 1.105 53.154 52.037 0.020 0.000 0.756 458 A CB -0.082 18.956 19.000 0.063 0.000 0.813 458 A HN 0.339 nan 8.150 nan 0.000 0.471 459 G N -1.977 106.825 108.800 0.003 0.000 2.201 459 G HA2 -0.168 3.792 3.960 0.000 0.000 0.212 459 G HA3 -0.168 3.792 3.960 0.000 0.000 0.212 459 G C 0.140 175.036 174.900 -0.007 0.000 0.994 459 G CA -0.011 45.090 45.100 0.001 0.000 0.644 459 G HN 0.833 nan 8.290 nan 0.000 0.508 460 V N 1.282 121.181 119.914 -0.025 0.000 2.644 460 V HA 0.504 4.624 4.120 0.000 0.000 0.295 460 V C 0.469 176.494 176.094 -0.116 0.000 1.053 460 V CA -0.695 61.559 62.300 -0.076 0.000 0.987 460 V CB 1.815 33.529 31.823 -0.181 0.000 1.006 460 V HN 0.257 nan 8.190 nan 0.000 0.472 461 D N 3.219 123.560 120.400 -0.098 0.000 2.398 461 D HA 0.088 4.728 4.640 0.000 0.000 0.250 461 D C 1.470 177.696 176.300 -0.123 0.000 1.287 461 D CA 0.634 54.583 54.000 -0.085 0.000 0.992 461 D CB 0.993 41.763 40.800 -0.049 0.000 1.071 461 D HN 0.730 nan 8.370 nan 0.000 0.514 462 G N 3.247 111.970 108.800 -0.129 0.000 2.581 462 G HA2 -0.317 3.643 3.960 0.000 0.000 0.223 462 G HA3 -0.317 3.643 3.960 0.000 0.000 0.223 462 G C 1.420 176.261 174.900 -0.097 0.000 1.094 462 G CA 0.965 45.982 45.100 -0.139 0.000 0.736 462 G HN 0.589 nan 8.290 nan 0.000 0.588 463 A N -0.354 122.426 122.820 -0.067 0.000 1.968 463 A HA 0.215 4.535 4.320 0.000 0.000 0.217 463 A C 2.560 180.123 177.584 -0.035 0.000 1.169 463 A CA 1.611 53.623 52.037 -0.042 0.000 0.638 463 A CB -0.251 18.731 19.000 -0.030 0.000 0.812 463 A HN 0.260 nan 8.150 nan 0.000 0.446 464 V N -0.730 119.158 119.914 -0.044 0.000 2.302 464 V HA -0.155 3.965 4.120 0.000 0.000 0.243 464 V C 2.528 178.618 176.094 -0.007 0.000 1.036 464 V CA 1.662 63.949 62.300 -0.021 0.000 1.020 464 V CB -0.562 31.253 31.823 -0.013 0.000 0.657 464 V HN 0.322 nan 8.190 nan 0.000 0.453 465 V N 0.608 120.475 119.914 -0.079 0.000 2.453 465 V HA -0.308 3.812 4.120 0.000 0.000 0.252 465 V C 2.609 178.703 176.094 0.000 0.000 1.068 465 V CA 2.146 64.389 62.300 -0.094 0.000 1.070 465 V CB -1.069 30.440 31.823 -0.523 0.000 0.664 465 V HN 0.566 nan 8.190 nan 0.000 0.461 466 A N 0.214 123.016 122.820 -0.029 0.000 1.874 466 A HA 0.040 4.360 4.320 0.000 0.000 0.214 466 A C 2.439 180.045 177.584 0.036 0.000 1.189 466 A CA 1.518 53.555 52.037 0.000 0.000 0.615 466 A CB -1.116 17.873 19.000 -0.018 0.000 0.830 466 A HN 0.500 nan 8.150 nan 0.000 0.443 467 G N -0.253 108.563 108.800 0.027 0.000 2.442 467 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 467 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 467 G C 1.689 176.626 174.900 0.061 0.000 1.141 467 G CA 1.232 46.352 45.100 0.033 0.000 0.763 467 G HN 0.548 nan 8.290 nan 0.000 0.554 468 K N -0.317 120.132 120.400 0.082 0.000 2.025 468 K HA 0.025 4.345 4.320 0.000 0.000 0.207 468 K C 2.570 179.346 176.600 0.293 0.000 1.049 468 K CA 0.978 57.344 56.287 0.132 0.000 0.933 468 K CB -0.276 32.246 32.500 0.036 0.000 0.714 468 K HN 0.166 nan 8.250 nan 0.000 0.438 469 V N 1.229 121.304 119.914 0.267 0.000 2.594 469 V HA -0.207 3.913 4.120 0.000 0.000 0.253 469 V C 2.216 178.434 176.094 0.206 0.000 1.069 469 V CA 1.490 63.952 62.300 0.270 0.000 1.082 469 V CB -0.462 31.433 31.823 0.120 0.000 0.680 469 V HN 0.269 nan 8.190 nan 0.000 0.469 470 R N 0.048 120.628 120.500 0.134 0.000 2.057 470 R HA -0.087 4.253 4.340 0.000 0.000 0.229 470 R C 2.107 178.458 176.300 0.084 0.000 1.136 470 R CA 1.356 57.510 56.100 0.090 0.000 0.952 470 R CB -0.132 30.202 30.300 0.056 0.000 0.848 470 R HN 0.571 nan 8.270 nan 0.000 0.430 471 E N 0.578 120.824 120.200 0.076 0.000 2.516 471 E HA -0.031 4.319 4.350 0.000 0.000 0.199 471 E C 0.436 177.056 176.600 0.034 0.000 1.069 471 E CA -0.165 56.260 56.400 0.042 0.000 0.876 471 E CB 0.227 29.938 29.700 0.018 0.000 0.843 471 E HN 0.078 nan 8.360 nan 0.000 0.530 472 S N -0.568 115.192 115.700 0.101 0.000 2.587 472 S HA 0.039 4.509 4.470 0.000 0.000 0.260 472 S C 1.052 175.671 174.600 0.031 0.000 1.353 472 S CA -0.057 58.191 58.200 0.081 0.000 0.995 472 S CB 1.190 64.619 63.200 0.382 0.000 0.912 472 S HN 0.046 nan 8.310 nan 0.000 0.568 473 S N 0.031 115.721 115.700 -0.017 0.000 2.930 473 S HA 0.175 4.645 4.470 0.000 0.000 0.253 473 S C -0.359 174.265 174.600 0.040 0.000 1.083 473 S CA -0.198 58.002 58.200 -0.000 0.000 0.836 473 S CB 0.011 63.186 63.200 -0.041 0.000 0.814 473 S HN 0.874 nan 8.310 nan 0.000 0.467 474 D N 2.467 122.898 120.400 0.051 0.000 2.338 474 D HA 0.145 4.785 4.640 0.000 0.000 0.255 474 D C 0.915 177.327 176.300 0.186 0.000 1.237 474 D CA 0.149 54.217 54.000 0.114 0.000 0.883 474 D CB 0.626 41.502 40.800 0.127 0.000 1.087 474 D HN -0.113 nan 8.370 nan 0.000 0.485 475 K N 2.782 123.272 120.400 0.151 0.000 2.520 475 K HA -0.129 4.191 4.320 0.000 0.000 0.197 475 K C 0.744 177.461 176.600 0.195 0.000 1.044 475 K CA 0.814 57.195 56.287 0.157 0.000 0.938 475 K CB 0.022 32.599 32.500 0.129 0.000 0.767 475 K HN 0.478 nan 8.250 nan 0.000 0.481 476 A N 0.274 123.240 122.820 0.244 0.000 2.564 476 A HA 0.155 4.475 4.320 0.000 0.000 0.279 476 A C -0.196 177.554 177.584 0.277 0.000 1.232 476 A CA -0.574 51.622 52.037 0.264 0.000 0.950 476 A CB 0.001 19.245 19.000 0.408 0.000 1.138 476 A HN 0.173 nan 8.150 nan 0.000 0.526 477 F N 0.578 120.608 119.950 0.134 0.000 2.410 477 F HA 0.645 5.172 4.527 0.000 0.000 0.349 477 F C 0.516 176.414 175.800 0.162 0.000 1.117 477 F CA 0.119 58.216 58.000 0.162 0.000 1.104 477 F CB 0.917 40.004 39.000 0.145 0.000 1.122 477 F HN 0.142 nan 8.300 nan 0.000 0.483 478 G N 4.512 112.959 108.800 -0.589 0.000 3.039 478 G HA2 0.427 4.387 3.960 0.000 0.000 0.202 478 G HA3 0.427 4.387 3.960 0.000 0.000 0.202 478 G C -2.105 172.505 174.900 -0.483 0.000 1.151 478 G CA -0.634 44.180 45.100 -0.476 0.000 0.836 478 G HN 0.613 nan 8.290 nan 0.000 0.598 479 F N 1.047 120.683 119.950 -0.524 0.000 2.561 479 F HA 0.649 5.176 4.527 0.000 0.000 0.313 479 F C -1.080 174.360 175.800 -0.600 0.000 1.126 479 F CA -1.094 56.468 58.000 -0.730 0.000 0.918 479 F CB 2.282 40.827 39.000 -0.758 0.000 1.199 479 F HN 0.358 nan 8.300 nan 0.000 0.444 480 N N 4.664 122.557 118.700 -1.346 0.000 2.527 480 N HA 0.405 5.145 4.740 0.000 0.000 0.236 480 N C 0.432 175.275 175.510 -1.111 0.000 0.999 480 N CA 0.257 52.665 53.050 -1.070 0.000 0.935 480 N CB 1.573 39.303 38.487 -1.261 0.000 1.132 480 N HN 0.752 nan 8.380 nan 0.000 0.511 481 A N 2.758 125.195 122.820 -0.637 0.000 2.070 481 A HA -0.184 4.136 4.320 0.000 0.000 0.220 481 A C 1.899 179.334 177.584 -0.249 0.000 1.159 481 A CA 1.253 53.123 52.037 -0.279 0.000 0.656 481 A CB -0.416 18.608 19.000 0.039 0.000 0.800 481 A HN 0.707 nan 8.150 nan 0.000 0.453 482 Q N 0.271 119.905 119.800 -0.277 0.000 2.084 482 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 482 Q C 2.011 177.899 176.000 -0.185 0.000 0.978 482 Q CA 2.798 58.489 55.803 -0.186 0.000 0.844 482 Q CB -0.484 28.156 28.738 -0.163 0.000 0.898 482 Q HN 0.678 nan 8.270 nan 0.000 0.426 483 T N -4.320 110.069 114.554 -0.275 0.000 2.990 483 T HA 0.238 4.588 4.350 0.000 0.000 0.250 483 T C 0.178 174.719 174.700 -0.266 0.000 1.041 483 T CA 0.431 62.404 62.100 -0.212 0.000 1.010 483 T CB 0.083 68.854 68.868 -0.161 0.000 1.003 483 T HN 0.423 nan 8.240 nan 0.000 0.499 484 E N 1.387 121.290 120.200 -0.494 0.000 2.645 484 E HA -0.138 4.212 4.350 0.000 0.000 0.282 484 E C -0.472 175.796 176.600 -0.554 0.000 1.013 484 E CA 0.612 56.667 56.400 -0.574 0.000 0.842 484 E CB -1.146 28.474 29.700 -0.134 0.000 1.396 484 E HN 0.948 nan 8.360 nan 0.000 0.404 485 E N -0.668 119.099 120.200 -0.721 0.000 2.312 485 E HA 0.490 4.840 4.350 0.000 0.000 0.267 485 E C -0.726 175.581 176.600 -0.487 0.000 0.894 485 E CA -0.928 55.267 56.400 -0.341 0.000 0.773 485 E CB 1.084 30.765 29.700 -0.033 0.000 1.241 485 E HN 0.080 nan 8.360 nan 0.000 0.432 486 Y N 0.405 120.699 120.300 -0.009 0.000 2.354 486 Y HA 0.644 5.194 4.550 0.000 0.000 0.322 486 Y C 1.117 177.229 175.900 0.353 0.000 1.253 486 Y CA 0.811 58.928 58.100 0.029 0.000 1.272 486 Y CB 1.983 40.575 38.460 0.219 0.000 1.255 486 Y HN 0.918 nan 8.280 nan 0.000 0.500 487 G N 0.248 109.370 108.800 0.535 0.000 2.455 487 G HA2 -0.048 3.912 3.960 0.000 0.000 0.223 487 G HA3 -0.048 3.912 3.960 0.000 0.000 0.223 487 G C -1.832 173.428 174.900 0.600 0.000 1.226 487 G CA -0.864 44.681 45.100 0.742 0.000 0.948 487 G HN 0.455 nan 8.290 nan 0.000 0.478 488 D N 0.934 121.548 120.400 0.356 0.000 2.441 488 D HA 0.325 4.965 4.640 0.000 0.000 0.221 488 D C 1.567 178.088 176.300 0.368 0.000 1.156 488 D CA -0.579 53.587 54.000 0.277 0.000 0.896 488 D CB 1.228 42.106 40.800 0.131 0.000 1.028 488 D HN 0.240 nan 8.370 nan 0.000 0.509 489 M N 3.621 123.418 119.600 0.329 0.000 2.192 489 M HA -0.195 4.285 4.480 0.000 0.000 0.259 489 M C 1.001 177.366 176.300 0.108 0.000 1.071 489 M CA 1.451 56.863 55.300 0.187 0.000 1.082 489 M CB -0.336 32.197 32.600 -0.112 0.000 1.373 489 M HN 0.389 nan 8.290 nan 0.000 0.408 490 F N -0.099 119.932 119.950 0.135 0.000 2.098 490 F HA -0.140 4.387 4.527 0.000 0.000 0.294 490 F C 2.169 177.997 175.800 0.047 0.000 1.107 490 F CA 1.473 59.519 58.000 0.076 0.000 1.234 490 F CB -0.674 38.356 39.000 0.050 0.000 1.002 490 F HN 0.064 nan 8.300 nan 0.000 0.472 491 K N -0.721 119.795 120.400 0.193 0.000 2.147 491 K HA -0.168 4.152 4.320 0.000 0.000 0.205 491 K C 1.985 178.566 176.600 -0.032 0.000 1.049 491 K CA 1.275 57.567 56.287 0.009 0.000 0.936 491 K CB -0.631 31.789 32.500 -0.134 0.000 0.722 491 K HN 0.216 nan 8.250 nan 0.000 0.446 492 F N 0.525 120.500 119.950 0.041 0.000 2.293 492 F HA -0.046 4.481 4.527 0.000 0.000 0.300 492 F C 1.768 177.560 175.800 -0.013 0.000 1.086 492 F CA 1.451 59.445 58.000 -0.010 0.000 1.375 492 F CB -0.263 38.702 39.000 -0.059 0.000 1.045 492 F HN 0.313 nan 8.300 nan 0.000 0.516 493 G N -0.403 108.510 108.800 0.188 0.000 2.144 493 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 493 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 493 G C -0.120 174.817 174.900 0.060 0.000 0.988 493 G CA 0.065 45.232 45.100 0.112 0.000 0.659 493 G HN 0.141 nan 8.290 nan 0.000 0.522 494 V N 2.409 122.345 119.914 0.037 0.000 2.258 494 V HA 0.583 4.703 4.120 0.000 0.000 0.258 494 V C 0.692 176.716 176.094 -0.118 0.000 1.121 494 V CA 0.157 62.425 62.300 -0.053 0.000 0.942 494 V CB -0.051 31.707 31.823 -0.108 0.000 1.170 494 V HN 0.574 nan 8.190 nan 0.000 0.487 495 I N -0.069 120.453 120.570 -0.080 0.000 3.002 495 I HA 0.837 5.007 4.170 0.000 0.000 0.310 495 I C -0.993 175.091 176.117 -0.055 0.000 1.087 495 I CA -0.724 60.514 61.300 -0.103 0.000 1.017 495 I CB 2.771 40.772 38.000 0.003 0.000 1.226 495 I HN 0.122 nan 8.210 nan 0.000 0.443 496 D N 2.541 122.913 120.400 -0.046 0.000 2.964 496 D HA 0.367 5.007 4.640 0.000 0.000 0.234 496 D C -2.802 173.502 176.300 0.006 0.000 1.223 496 D CA -1.016 52.972 54.000 -0.020 0.000 0.889 496 D CB 2.891 43.671 40.800 -0.034 0.000 1.609 496 D HN 0.281 nan 8.370 nan 0.000 0.523 497 P HA 0.046 nan 4.420 nan 0.000 0.260 497 P C 0.412 177.726 177.300 0.022 0.000 1.185 497 P CA 0.057 63.172 63.100 0.025 0.000 0.763 497 P CB 0.582 32.293 31.700 0.018 0.000 0.776 498 A N 5.015 127.856 122.820 0.034 0.000 2.131 498 A HA -0.207 4.113 4.320 0.000 0.000 0.220 498 A C 2.005 179.602 177.584 0.023 0.000 1.158 498 A CA 1.259 53.315 52.037 0.031 0.000 0.665 498 A CB -0.846 18.181 19.000 0.045 0.000 0.795 498 A HN 0.490 nan 8.150 nan 0.000 0.460 499 K N -0.225 120.188 120.400 0.020 0.000 2.288 499 K HA -0.009 4.311 4.320 0.000 0.000 0.201 499 K C 1.394 178.001 176.600 0.011 0.000 1.048 499 K CA 1.284 57.580 56.287 0.016 0.000 0.956 499 K CB -0.038 32.471 32.500 0.015 0.000 0.746 499 K HN 0.338 nan 8.250 nan 0.000 0.461 500 V N 0.266 120.185 119.914 0.009 0.000 2.825 500 V HA -0.095 4.025 4.120 0.000 0.000 0.246 500 V C 2.000 178.096 176.094 0.003 0.000 1.068 500 V CA 0.645 62.947 62.300 0.005 0.000 1.088 500 V CB 0.633 32.458 31.823 0.002 0.000 0.733 500 V HN 0.012 nan 8.190 nan 0.000 0.468 501 V N 0.372 120.287 119.914 0.003 0.000 3.141 501 V HA -0.111 4.009 4.120 0.000 0.000 0.265 501 V C 2.346 178.443 176.094 0.005 0.000 1.126 501 V CA 1.840 64.140 62.300 0.000 0.000 1.141 501 V CB -0.709 31.113 31.823 -0.002 0.000 0.743 501 V HN 0.468 nan 8.190 nan 0.000 0.492 502 R N -0.449 120.056 120.500 0.008 0.000 2.123 502 R HA -0.036 4.304 4.340 0.000 0.000 0.209 502 R C 2.323 178.628 176.300 0.007 0.000 1.078 502 R CA 1.264 57.370 56.100 0.010 0.000 1.028 502 R CB -0.121 30.187 30.300 0.013 0.000 0.939 502 R HN 0.434 nan 8.270 nan 0.000 0.463 503 T N 1.111 115.669 114.554 0.006 0.000 2.777 503 T HA -0.059 4.291 4.350 0.000 0.000 0.266 503 T C 1.805 176.507 174.700 0.003 0.000 1.040 503 T CA 1.287 63.390 62.100 0.005 0.000 1.141 503 T CB -0.239 68.632 68.868 0.005 0.000 0.868 503 T HN 0.394 nan 8.240 nan 0.000 0.444 504 A N 1.590 124.411 122.820 0.002 0.000 1.873 504 A HA -0.084 4.236 4.320 0.000 0.000 0.218 504 A C 2.249 179.834 177.584 0.001 0.000 1.193 504 A CA 1.633 53.671 52.037 0.001 0.000 0.629 504 A CB -0.932 18.067 19.000 -0.001 0.000 0.826 504 A HN 0.432 nan 8.150 nan 0.000 0.447 505 L N -0.021 121.204 121.223 0.002 0.000 2.131 505 L HA -0.139 4.201 4.340 0.000 0.000 0.210 505 L C 2.143 179.015 176.870 0.004 0.000 1.092 505 L CA 2.361 57.203 54.840 0.003 0.000 0.759 505 L CB -0.556 41.505 42.059 0.005 0.000 0.903 505 L HN 0.533 nan 8.230 nan 0.000 0.435 506 E N -0.675 119.528 120.200 0.005 0.000 2.028 506 E HA -0.187 4.163 4.350 0.000 0.000 0.190 506 E C 1.781 178.384 176.600 0.004 0.000 0.984 506 E CA 1.190 57.593 56.400 0.005 0.000 0.800 506 E CB -0.200 29.504 29.700 0.005 0.000 0.758 506 E HN 0.512 nan 8.360 nan 0.000 0.448 507 D N 0.806 121.208 120.400 0.003 0.000 2.123 507 D HA -0.148 4.492 4.640 0.000 0.000 0.196 507 D C 1.860 178.161 176.300 0.002 0.000 0.992 507 D CA 1.307 55.309 54.000 0.002 0.000 0.833 507 D CB -0.230 40.571 40.800 0.002 0.000 0.954 507 D HN 0.146 nan 8.370 nan 0.000 0.455 508 A N 1.143 123.964 122.820 0.002 0.000 1.845 508 A HA -0.063 4.257 4.320 0.000 0.000 0.215 508 A C 2.328 179.914 177.584 0.003 0.000 1.195 508 A CA 2.445 54.483 52.037 0.002 0.000 0.616 508 A CB -0.976 18.025 19.000 0.001 0.000 0.832 508 A HN 0.232 nan 8.150 nan 0.000 0.443 509 A N -0.699 122.123 122.820 0.004 0.000 2.076 509 A HA -0.073 4.247 4.320 0.000 0.000 0.220 509 A C 2.385 179.972 177.584 0.005 0.000 1.160 509 A CA 2.122 54.162 52.037 0.005 0.000 0.653 509 A CB -0.809 18.194 19.000 0.005 0.000 0.801 509 A HN 0.662 nan 8.150 nan 0.000 0.455 510 S N -0.197 115.505 115.700 0.004 0.000 2.355 510 S HA -0.145 4.325 4.470 0.000 0.000 0.222 510 S C 2.002 176.604 174.600 0.005 0.000 1.031 510 S CA 2.145 60.347 58.200 0.004 0.000 0.993 510 S CB -0.698 62.504 63.200 0.003 0.000 0.859 510 S HN 0.915 nan 8.310 nan 0.000 0.453 511 V N 0.261 120.177 119.914 0.004 0.000 2.446 511 V HA 0.316 4.436 4.120 0.000 0.000 0.244 511 V C 2.713 178.811 176.094 0.007 0.000 1.039 511 V CA 1.217 63.520 62.300 0.005 0.000 1.045 511 V CB -1.744 30.082 31.823 0.004 0.000 0.681 511 V HN 0.495 nan 8.190 nan 0.000 0.459 512 A N 1.531 124.355 122.820 0.006 0.000 2.042 512 A HA -0.085 4.235 4.320 0.000 0.000 0.222 512 A C 2.296 179.885 177.584 0.008 0.000 1.167 512 A CA 2.316 54.357 52.037 0.007 0.000 0.649 512 A CB -1.415 17.589 19.000 0.006 0.000 0.809 512 A HN 0.740 nan 8.150 nan 0.000 0.457 513 G N -0.666 108.139 108.800 0.008 0.000 2.396 513 G HA2 -0.006 3.954 3.960 0.000 0.000 0.214 513 G HA3 -0.006 3.954 3.960 0.000 0.000 0.214 513 G C 1.530 176.437 174.900 0.010 0.000 1.166 513 G CA 0.755 45.860 45.100 0.009 0.000 0.793 513 G HN 0.423 nan 8.290 nan 0.000 0.533 514 L N 0.026 121.255 121.223 0.010 0.000 1.994 514 L HA -0.012 4.328 4.340 0.000 0.000 0.208 514 L C 2.937 179.815 176.870 0.014 0.000 1.071 514 L CA 0.692 55.538 54.840 0.011 0.000 0.745 514 L CB -0.532 41.533 42.059 0.009 0.000 0.892 514 L HN 0.168 nan 8.230 nan 0.000 0.431 515 L N -0.210 121.021 121.223 0.014 0.000 1.970 515 L HA -0.280 4.060 4.340 0.000 0.000 0.212 515 L C 2.558 179.439 176.870 0.019 0.000 1.071 515 L CA 1.583 56.433 54.840 0.017 0.000 0.751 515 L CB -0.501 41.567 42.059 0.015 0.000 0.889 515 L HN 0.237 nan 8.230 nan 0.000 0.432 516 I N -0.060 120.520 120.570 0.016 0.000 2.399 516 I HA -0.255 3.916 4.170 0.000 0.000 0.254 516 I C 1.689 177.817 176.117 0.019 0.000 1.146 516 I CA 1.785 63.095 61.300 0.016 0.000 1.412 516 I CB -0.376 37.632 38.000 0.013 0.000 1.076 516 I HN 0.445 nan 8.210 nan 0.000 0.432 517 T N -3.345 111.220 114.554 0.019 0.000 3.258 517 T HA 0.186 4.536 4.350 0.000 0.000 0.263 517 T C 0.367 175.083 174.700 0.026 0.000 0.983 517 T CA -0.362 61.751 62.100 0.021 0.000 0.907 517 T CB -0.248 68.630 68.868 0.018 0.000 1.096 517 T HN -0.092 nan 8.240 nan 0.000 0.556 518 T N 2.066 116.638 114.554 0.029 0.000 2.795 518 T HA 0.355 4.705 4.350 0.000 0.000 0.282 518 T C 0.539 175.266 174.700 0.046 0.000 0.980 518 T CA -0.567 61.553 62.100 0.034 0.000 1.012 518 T CB 1.663 70.550 68.868 0.031 0.000 0.936 518 T HN 0.116 nan 8.240 nan 0.000 0.457 519 E N 1.055 121.292 120.200 0.060 0.000 2.434 519 E HA 0.365 4.715 4.350 0.000 0.000 0.207 519 E C 0.228 176.900 176.600 0.120 0.000 0.929 519 E CA 0.103 56.559 56.400 0.093 0.000 1.001 519 E CB 0.993 30.758 29.700 0.109 0.000 1.016 519 E HN 0.713 nan 8.360 nan 0.000 0.502 520 A N 0.650 123.506 122.820 0.059 0.000 2.574 520 A HA 0.739 5.059 4.320 0.000 0.000 0.297 520 A C -0.986 176.563 177.584 -0.059 0.000 1.062 520 A CA -0.613 51.391 52.037 -0.055 0.000 0.686 520 A CB 1.225 20.178 19.000 -0.078 0.000 1.285 520 A HN 0.010 nan 8.150 nan 0.000 0.403 521 M N 1.661 121.215 119.600 -0.077 0.000 2.464 521 M HA 0.586 5.066 4.480 0.000 0.000 0.308 521 M C -1.226 175.108 176.300 0.056 0.000 1.127 521 M CA -0.179 55.154 55.300 0.055 0.000 0.913 521 M CB 2.226 34.982 32.600 0.260 0.000 1.689 521 M HN 0.527 nan 8.290 nan 0.000 0.445 522 I N 2.031 122.591 120.570 -0.017 0.000 2.439 522 I HA 0.670 4.840 4.170 0.000 0.000 0.283 522 I C -0.524 175.504 176.117 -0.148 0.000 1.023 522 I CA -0.447 60.827 61.300 -0.043 0.000 1.100 522 I CB 1.628 39.600 38.000 -0.047 0.000 1.238 522 I HN 0.797 nan 8.210 nan 0.000 0.445 523 A N 4.808 127.499 122.820 -0.216 0.000 2.384 523 A HA 0.703 5.023 4.320 0.000 0.000 0.312 523 A C -0.565 176.929 177.584 -0.149 0.000 1.113 523 A CA -0.601 51.225 52.037 -0.352 0.000 0.779 523 A CB 1.373 19.838 19.000 -0.892 0.000 1.307 523 A HN 0.651 nan 8.150 nan 0.000 0.436 524 E N 0.894 121.019 120.200 -0.125 0.000 2.390 524 E HA 0.227 4.577 4.350 0.000 0.000 0.261 524 E C -0.252 176.332 176.600 -0.026 0.000 1.076 524 E CA -0.094 56.273 56.400 -0.056 0.000 0.905 524 E CB 0.547 30.217 29.700 -0.050 0.000 0.984 524 E HN 0.376 nan 8.360 nan 0.000 0.427 525 K N 3.569 123.970 120.400 0.002 0.000 2.218 525 K HA 0.264 4.584 4.320 0.000 0.000 0.276 525 K C -1.868 174.740 176.600 0.013 0.000 1.022 525 K CA -1.474 54.825 56.287 0.021 0.000 0.946 525 K CB 0.532 33.047 32.500 0.026 0.000 1.000 525 K HN 0.562 nan 8.250 nan 0.000 0.468 526 P HA 0.000 nan 4.420 nan 0.000 0.216 526 P CA 0.000 63.109 63.100 0.014 0.000 0.800 526 P CB 0.000 31.713 31.700 0.021 0.000 0.726