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 1k8a_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 Q N 1.039 120.801 119.800 -0.064 0.000 2.235 2 Q HA 0.817 5.157 4.340 -0.000 0.000 0.256 2 Q C -1.007 174.939 176.000 -0.091 0.000 0.951 2 Q CA -0.612 55.148 55.803 -0.071 0.000 0.890 2 Q CB 1.665 30.373 28.738 -0.051 0.000 1.279 2 Q HN 0.612 nan 8.270 nan 0.000 0.444 3 A N 1.371 124.131 122.820 -0.101 0.000 2.340 3 A HA 0.530 4.850 4.320 -0.000 0.000 0.297 3 A C -0.676 176.869 177.584 -0.065 0.000 1.195 3 A CA -0.823 51.148 52.037 -0.110 0.000 0.769 3 A CB 0.611 19.506 19.000 -0.177 0.000 1.163 3 A HN 0.642 nan 8.150 nan 0.000 0.472 4 T N 4.188 118.729 114.554 -0.022 0.000 2.743 4 T HA 0.267 4.617 4.350 -0.000 0.000 0.290 4 T C 0.468 175.163 174.700 -0.008 0.000 0.908 4 T CA 0.525 62.598 62.100 -0.044 0.000 1.092 4 T CB -0.749 68.103 68.868 -0.027 0.000 0.882 4 T HN 0.455 nan 8.240 nan 0.000 0.531 5 I N 3.707 124.228 120.570 -0.082 0.000 2.529 5 I HA 0.212 4.382 4.170 -0.000 0.000 0.284 5 I C -0.274 175.759 176.117 -0.140 0.000 1.082 5 I CA -0.365 60.924 61.300 -0.018 0.000 1.406 5 I CB 0.360 38.342 38.000 -0.031 0.000 1.405 5 I HN 0.503 nan 8.210 nan 0.000 0.548 6 Y N 3.945 124.234 120.300 -0.017 0.000 2.429 6 Y HA 0.258 4.808 4.550 -0.000 0.000 0.342 6 Y C 0.309 176.216 175.900 0.012 0.000 1.004 6 Y CA -1.103 56.994 58.100 -0.006 0.000 1.075 6 Y CB 1.168 39.620 38.460 -0.013 0.000 1.214 6 Y HN 0.557 nan 8.280 nan 0.000 0.455 7 D N 1.566 122.050 120.400 0.141 0.000 2.388 7 D HA 0.103 4.743 4.640 -0.000 0.000 0.254 7 D C 0.570 176.952 176.300 0.138 0.000 1.111 7 D CA -0.449 53.616 54.000 0.109 0.000 0.993 7 D CB 1.154 41.990 40.800 0.059 0.000 1.118 7 D HN 0.609 nan 8.370 nan 0.000 0.502 8 L N -0.143 121.152 121.223 0.121 0.000 2.721 8 L HA -0.068 4.272 4.340 -0.000 0.000 0.241 8 L C 0.731 177.664 176.870 0.105 0.000 1.168 8 L CA 0.674 55.591 54.840 0.129 0.000 0.866 8 L CB -0.477 41.653 42.059 0.118 0.000 0.996 8 L HN 0.310 nan 8.230 nan 0.000 0.451 9 D N -0.216 120.243 120.400 0.099 0.000 2.423 9 D HA 0.116 4.756 4.640 -0.000 0.000 0.208 9 D C 1.597 177.958 176.300 0.102 0.000 1.068 9 D CA 1.020 55.069 54.000 0.082 0.000 0.860 9 D CB 1.158 41.996 40.800 0.063 0.000 0.992 9 D HN 0.312 nan 8.370 nan 0.000 0.504 10 G N 1.338 110.229 108.800 0.151 0.000 2.144 10 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 10 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 10 G C 0.030 175.121 174.900 0.319 0.000 0.988 10 G CA -0.486 44.744 45.100 0.218 0.000 0.659 10 G HN 0.129 nan 8.290 nan 0.000 0.522 11 N N 1.601 120.412 118.700 0.185 0.000 2.456 11 N HA 0.499 5.239 4.740 -0.000 0.000 0.288 11 N C 0.762 176.208 175.510 -0.107 0.000 1.059 11 N CA 0.451 53.541 53.050 0.067 0.000 0.946 11 N CB 1.344 39.848 38.487 0.029 0.000 1.150 11 N HN 0.522 nan 8.380 nan 0.000 0.479 12 T N -1.500 112.887 114.554 -0.279 0.000 2.939 12 T HA -0.028 4.322 4.350 -0.000 0.000 0.319 12 T C 0.112 174.659 174.700 -0.256 0.000 1.082 12 T CA -0.094 61.715 62.100 -0.484 0.000 1.133 12 T CB 0.705 69.361 68.868 -0.353 0.000 1.019 12 T HN 0.503 nan 8.240 nan 0.000 0.548 13 D N 1.503 121.755 120.400 -0.247 0.000 2.978 13 D HA 0.374 5.014 4.640 -0.000 0.000 0.268 13 D C 0.643 176.878 176.300 -0.108 0.000 1.252 13 D CA 0.446 54.369 54.000 -0.127 0.000 0.771 13 D CB 0.024 40.778 40.800 -0.076 0.000 1.361 13 D HN 1.252 nan 8.370 nan 0.000 0.558 14 G N 2.071 110.805 108.800 -0.109 0.000 2.632 14 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.224 14 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.224 14 G C -0.728 174.114 174.900 -0.097 0.000 1.341 14 G CA 0.036 45.086 45.100 -0.084 0.000 0.880 14 G HN 0.633 nan 8.290 nan 0.000 0.566 15 E N -2.632 117.525 120.200 -0.072 0.000 2.431 15 E HA 0.559 4.909 4.350 -0.000 0.000 0.287 15 E C -1.005 175.560 176.600 -0.058 0.000 1.032 15 E CA -1.092 55.265 56.400 -0.071 0.000 0.839 15 E CB 1.354 31.009 29.700 -0.074 0.000 1.218 15 E HN 1.047 nan 8.360 nan 0.000 0.424 16 V N 0.746 120.621 119.914 -0.064 0.000 3.103 16 V HA 0.373 4.493 4.120 -0.000 0.000 0.318 16 V C -0.415 175.631 176.094 -0.081 0.000 1.114 16 V CA -1.002 61.260 62.300 -0.064 0.000 1.020 16 V CB 1.772 33.558 31.823 -0.062 0.000 1.085 16 V HN 0.723 nan 8.190 nan 0.000 0.446 17 D N 1.931 122.288 120.400 -0.073 0.000 2.348 17 D HA 0.253 4.893 4.640 -0.000 0.000 0.253 17 D C -0.260 175.969 176.300 -0.119 0.000 1.161 17 D CA -0.215 53.738 54.000 -0.079 0.000 0.876 17 D CB 1.723 42.492 40.800 -0.052 0.000 1.160 17 D HN 0.301 nan 8.370 nan 0.000 0.459 18 L N 5.836 126.965 121.223 -0.157 0.000 2.456 18 L HA 0.163 4.503 4.340 -0.000 0.000 0.277 18 L C -1.960 174.824 176.870 -0.144 0.000 1.124 18 L CA -1.090 53.591 54.840 -0.265 0.000 0.880 18 L CB 0.029 41.907 42.059 -0.303 0.000 1.192 18 L HN 0.169 nan 8.230 nan 0.000 0.463 19 P HA -0.050 nan 4.420 nan 0.000 0.267 19 P C -0.092 177.290 177.300 0.137 0.000 1.195 19 P CA -0.060 63.070 63.100 0.050 0.000 0.773 19 P CB 0.716 32.482 31.700 0.110 0.000 0.837 20 D N 0.937 121.390 120.400 0.088 0.000 2.133 20 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 20 D C 1.808 178.160 176.300 0.087 0.000 0.997 20 D CA 1.714 55.758 54.000 0.073 0.000 0.840 20 D CB -0.809 40.013 40.800 0.038 0.000 0.947 20 D HN 0.311 nan 8.370 nan 0.000 0.452 21 V N -1.226 118.733 119.914 0.076 0.000 2.546 21 V HA -0.241 3.878 4.120 -0.000 0.000 0.254 21 V C 1.890 177.936 176.094 -0.080 0.000 1.076 21 V CA 1.325 63.606 62.300 -0.033 0.000 1.087 21 V CB -1.303 30.445 31.823 -0.124 0.000 0.674 21 V HN -0.016 nan 8.190 nan 0.000 0.470 22 F N 1.022 120.937 119.950 -0.058 0.000 2.805 22 F HA 0.186 4.713 4.527 -0.000 0.000 0.301 22 F C 2.101 177.877 175.800 -0.040 0.000 1.196 22 F CA 0.904 58.867 58.000 -0.061 0.000 1.439 22 F CB -0.505 38.433 39.000 -0.103 0.000 1.117 22 F HN 0.288 nan 8.300 nan 0.000 0.581 23 E N -1.241 119.021 120.200 0.103 0.000 2.526 23 E HA 0.073 4.423 4.350 -0.000 0.000 0.208 23 E C 0.372 176.985 176.600 0.022 0.000 0.997 23 E CA -0.029 56.406 56.400 0.058 0.000 0.961 23 E CB 0.405 30.134 29.700 0.048 0.000 1.030 23 E HN 0.046 nan 8.360 nan 0.000 0.483 24 T N 4.398 118.950 114.554 -0.002 0.000 2.902 24 T HA 0.059 4.409 4.350 -0.000 0.000 0.301 24 T C -2.269 172.424 174.700 -0.011 0.000 1.012 24 T CA -0.942 61.147 62.100 -0.018 0.000 1.151 24 T CB 0.546 69.385 68.868 -0.048 0.000 0.946 24 T HN 0.043 nan 8.240 nan 0.000 0.542 25 P HA 0.069 nan 4.420 nan 0.000 0.263 25 P C -0.284 177.013 177.300 -0.005 0.000 1.195 25 P CA -0.246 62.853 63.100 -0.001 0.000 0.762 25 P CB 0.301 32.001 31.700 0.000 0.000 0.799 26 V N 5.478 125.393 119.914 0.001 0.000 2.458 26 V HA -0.019 4.101 4.120 -0.000 0.000 0.287 26 V C 1.275 177.369 176.094 0.000 0.000 1.009 26 V CA 0.640 62.940 62.300 -0.000 0.000 1.091 26 V CB -0.565 31.264 31.823 0.009 0.000 0.960 26 V HN 0.494 nan 8.190 nan 0.000 0.476 27 R N 3.754 124.252 120.500 -0.004 0.000 2.505 27 R HA 0.265 4.605 4.340 -0.000 0.000 0.284 27 R C 1.364 177.664 176.300 -0.001 0.000 1.324 27 R CA 0.380 56.478 56.100 -0.002 0.000 1.432 27 R CB 0.584 30.880 30.300 -0.005 0.000 1.107 27 R HN 0.827 nan 8.270 nan 0.000 0.587 28 S N 1.308 117.009 115.700 0.003 0.000 2.419 28 S HA -0.218 4.252 4.470 -0.000 0.000 0.235 28 S C 1.364 175.966 174.600 0.003 0.000 1.019 28 S CA 1.395 59.597 58.200 0.004 0.000 0.982 28 S CB -0.238 62.967 63.200 0.008 0.000 0.789 28 S HN 0.716 nan 8.310 nan 0.000 0.490 29 D N 2.348 122.749 120.400 0.002 0.000 2.097 29 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 29 D C 2.107 178.406 176.300 -0.000 0.000 0.984 29 D CA 1.076 55.077 54.000 0.001 0.000 0.826 29 D CB -0.626 40.175 40.800 0.001 0.000 0.973 29 D HN 0.493 nan 8.370 nan 0.000 0.460 30 L N 0.256 121.478 121.223 -0.002 0.000 2.093 30 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 30 L C 2.911 179.779 176.870 -0.003 0.000 1.085 30 L CA 0.545 55.383 54.840 -0.003 0.000 0.755 30 L CB -0.341 41.714 42.059 -0.005 0.000 0.904 30 L HN -0.028 nan 8.230 nan 0.000 0.435 31 I N 0.184 120.752 120.570 -0.004 0.000 2.163 31 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 31 I C 2.648 178.765 176.117 -0.000 0.000 1.085 31 I CA 1.550 62.848 61.300 -0.003 0.000 1.347 31 I CB -0.885 37.114 38.000 -0.002 0.000 1.044 31 I HN 0.286 nan 8.210 nan 0.000 0.408 32 G N 0.730 109.531 108.800 0.001 0.000 2.422 32 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 32 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 32 G C 1.720 176.621 174.900 0.002 0.000 1.146 32 G CA 0.836 45.938 45.100 0.003 0.000 0.769 32 G HN 0.339 nan 8.290 nan 0.000 0.547 33 K N 0.527 120.928 120.400 0.001 0.000 2.155 33 K HA 0.167 4.487 4.320 -0.000 0.000 0.203 33 K C 2.683 179.284 176.600 0.001 0.000 1.052 33 K CA 1.059 57.347 56.287 0.001 0.000 0.948 33 K CB -0.224 32.277 32.500 0.000 0.000 0.728 33 K HN 0.210 nan 8.250 nan 0.000 0.448 34 A N 0.530 123.350 122.820 0.000 0.000 1.929 34 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 34 A C 2.126 179.712 177.584 0.002 0.000 1.176 34 A CA 1.155 53.192 52.037 0.000 0.000 0.628 34 A CB -0.348 18.651 19.000 -0.002 0.000 0.816 34 A HN 0.150 nan 8.150 nan 0.000 0.444 35 V N -0.278 119.637 119.914 0.003 0.000 2.453 35 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 35 V C 2.565 178.662 176.094 0.005 0.000 1.048 35 V CA 2.057 64.359 62.300 0.004 0.000 1.049 35 V CB -0.774 31.052 31.823 0.005 0.000 0.672 35 V HN 0.532 nan 8.190 nan 0.000 0.457 36 R N 0.019 120.522 120.500 0.005 0.000 2.080 36 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 36 R C 2.451 178.755 176.300 0.007 0.000 1.137 36 R CA 1.775 57.879 56.100 0.006 0.000 0.943 36 R CB -0.624 29.679 30.300 0.005 0.000 0.846 36 R HN 0.518 nan 8.270 nan 0.000 0.431 37 A N 0.701 123.525 122.820 0.006 0.000 1.873 37 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 37 A C 2.338 179.927 177.584 0.008 0.000 1.193 37 A CA 2.062 54.102 52.037 0.006 0.000 0.629 37 A CB -0.994 18.009 19.000 0.005 0.000 0.826 37 A HN 0.513 nan 8.150 nan 0.000 0.447 38 A N -1.214 121.610 122.820 0.007 0.000 1.940 38 A HA -0.226 4.093 4.320 -0.000 0.000 0.219 38 A C 2.125 179.715 177.584 0.009 0.000 1.176 38 A CA 1.769 53.811 52.037 0.008 0.000 0.631 38 A CB -0.511 18.493 19.000 0.006 0.000 0.814 38 A HN 0.690 nan 8.150 nan 0.000 0.446 39 Q N -1.133 118.673 119.800 0.010 0.000 2.187 39 Q HA 0.041 4.381 4.340 -0.000 0.000 0.199 39 Q C 2.412 178.420 176.000 0.014 0.000 0.957 39 Q CA 0.935 56.745 55.803 0.011 0.000 0.857 39 Q CB -0.235 28.508 28.738 0.010 0.000 0.929 39 Q HN 0.696 nan 8.270 nan 0.000 0.453 40 A N 1.623 124.452 122.820 0.015 0.000 1.854 40 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 40 A C 1.677 179.273 177.584 0.021 0.000 1.192 40 A CA 1.229 53.278 52.037 0.020 0.000 0.611 40 A CB -0.490 18.520 19.000 0.018 0.000 0.832 40 A HN 0.301 nan 8.150 nan 0.000 0.442 41 N N 0.407 119.117 118.700 0.017 0.000 2.417 41 N HA -0.189 4.551 4.740 -0.000 0.000 0.187 41 N C 1.428 176.949 175.510 0.018 0.000 1.027 41 N CA 1.605 54.665 53.050 0.016 0.000 0.891 41 N CB -0.394 38.100 38.487 0.012 0.000 0.956 41 N HN 0.807 nan 8.380 nan 0.000 0.442 42 R N -0.399 120.112 120.500 0.018 0.000 2.393 42 R HA 0.267 4.607 4.340 -0.000 0.000 0.244 42 R C -0.076 176.237 176.300 0.022 0.000 0.920 42 R CA -0.311 55.799 56.100 0.018 0.000 1.076 42 R CB 0.231 30.540 30.300 0.014 0.000 1.119 42 R HN -0.239 nan 8.270 nan 0.000 0.524 43 K N 2.084 122.502 120.400 0.029 0.000 2.270 43 K HA 0.136 4.456 4.320 -0.000 0.000 0.276 43 K C -0.404 176.228 176.600 0.054 0.000 1.023 43 K CA -0.026 56.284 56.287 0.039 0.000 0.955 43 K CB 1.034 33.565 32.500 0.051 0.000 0.975 43 K HN 0.195 nan 8.250 nan 0.000 0.471 44 Q N 1.423 121.260 119.800 0.062 0.000 2.235 44 Q HA 0.185 4.524 4.340 -0.000 0.000 0.250 44 Q C -0.751 175.344 176.000 0.160 0.000 0.909 44 Q CA -0.834 55.017 55.803 0.080 0.000 0.910 44 Q CB 1.147 29.919 28.738 0.056 0.000 1.223 44 Q HN 0.441 nan 8.270 nan 0.000 0.432 45 D N 1.926 122.404 120.400 0.130 0.000 2.425 45 D HA 0.141 4.781 4.640 -0.000 0.000 0.247 45 D C -0.770 175.652 176.300 0.203 0.000 1.147 45 D CA 0.660 54.736 54.000 0.127 0.000 0.879 45 D CB 0.295 41.121 40.800 0.043 0.000 1.179 45 D HN 0.349 nan 8.370 nan 0.000 0.456 46 Y N -0.590 119.711 120.300 0.003 0.000 2.715 46 Y HA 0.803 5.353 4.550 -0.000 0.000 0.331 46 Y C -0.114 175.788 175.900 0.003 0.000 1.197 46 Y CA -1.241 56.861 58.100 0.003 0.000 1.079 46 Y CB 1.437 39.900 38.460 0.004 0.000 1.298 46 Y HN 0.470 nan 8.280 nan 0.000 0.477 47 G N 0.267 109.089 108.800 0.037 0.000 2.376 47 G HA2 0.431 4.391 3.960 -0.000 0.000 0.302 47 G HA3 0.431 4.391 3.960 -0.000 0.000 0.302 47 G C -1.441 173.476 174.900 0.029 0.000 1.586 47 G CA -0.576 44.482 45.100 -0.069 0.000 0.907 47 G HN 1.136 nan 8.290 nan 0.000 0.655 48 S N 0.529 116.240 115.700 0.018 0.000 2.608 48 S HA 0.481 4.951 4.470 -0.000 0.000 0.261 48 S C 0.223 174.829 174.600 0.011 0.000 1.314 48 S CA -0.375 57.842 58.200 0.029 0.000 0.992 48 S CB 1.463 64.677 63.200 0.024 0.000 0.935 48 S HN 0.777 nan 8.310 nan 0.000 0.564 49 D N 0.632 121.046 120.400 0.023 0.000 2.493 49 D HA -0.018 4.622 4.640 -0.000 0.000 0.240 49 D C 1.145 177.441 176.300 -0.007 0.000 1.142 49 D CA 0.072 54.089 54.000 0.028 0.000 0.872 49 D CB 0.594 41.427 40.800 0.055 0.000 1.173 49 D HN 0.574 nan 8.370 nan 0.000 0.467 50 E N 3.130 123.303 120.200 -0.045 0.000 2.118 50 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 50 E C 0.904 177.327 176.600 -0.295 0.000 0.992 50 E CA 1.240 57.526 56.400 -0.190 0.000 0.804 50 E CB -0.120 29.417 29.700 -0.272 0.000 0.741 50 E HN 0.675 nan 8.360 nan 0.000 0.458 51 Y N -0.034 120.264 120.300 -0.004 0.000 2.524 51 Y HA 0.334 4.884 4.550 -0.000 0.000 0.266 51 Y C 0.636 176.533 175.900 -0.005 0.000 1.180 51 Y CA -0.483 57.614 58.100 -0.006 0.000 1.244 51 Y CB 0.618 39.075 38.460 -0.005 0.000 1.125 51 Y HN -0.139 nan 8.280 nan 0.000 0.524 52 A N 0.464 123.342 122.820 0.097 0.000 2.522 52 A HA 0.402 4.722 4.320 -0.000 0.000 0.256 52 A C 1.553 179.168 177.584 0.051 0.000 1.086 52 A CA 0.941 53.017 52.037 0.066 0.000 0.763 52 A CB -0.812 18.210 19.000 0.037 0.000 1.024 52 A HN 0.894 nan 8.150 nan 0.000 0.502 53 G N 1.404 110.235 108.800 0.052 0.000 2.179 53 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 53 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 53 G C 0.581 175.508 174.900 0.045 0.000 0.977 53 G CA 0.572 45.695 45.100 0.037 0.000 0.641 53 G HN 0.840 nan 8.290 nan 0.000 0.533 54 L N -0.420 120.852 121.223 0.082 0.000 2.616 54 L HA 0.307 4.647 4.340 -0.000 0.000 0.229 54 L C 1.715 178.634 176.870 0.083 0.000 1.110 54 L CA -0.235 54.664 54.840 0.098 0.000 0.884 54 L CB 0.230 42.394 42.059 0.174 0.000 1.115 54 L HN 0.066 nan 8.230 nan 0.000 0.481 55 R N 0.877 121.413 120.500 0.060 0.000 4.154 55 R HA 0.145 4.485 4.340 -0.000 0.000 0.186 55 R C -0.147 176.152 176.300 -0.001 0.000 1.750 55 R CA 0.170 56.276 56.100 0.009 0.000 1.431 55 R CB -0.167 30.134 30.300 0.001 0.000 1.383 55 R HN -0.016 nan 8.270 nan 0.000 0.788 56 T N -0.573 113.979 114.554 -0.002 0.000 2.907 56 T HA 0.235 4.585 4.350 -0.000 0.000 0.344 56 T C -2.538 172.154 174.700 -0.015 0.000 1.675 56 T CA -1.109 60.986 62.100 -0.009 0.000 1.076 56 T CB 1.644 70.511 68.868 -0.001 0.000 1.483 56 T HN 0.186 nan 8.240 nan 0.000 0.487 57 P HA 0.428 nan 4.420 nan 0.000 0.269 57 P C 0.312 177.583 177.300 -0.050 0.000 1.478 57 P CA -0.171 62.908 63.100 -0.035 0.000 1.045 57 P CB -0.230 31.447 31.700 -0.038 0.000 1.512 58 A N 0.952 123.747 122.820 -0.041 0.000 2.603 58 A HA 0.003 4.323 4.320 -0.000 0.000 0.235 58 A C 0.322 177.856 177.584 -0.084 0.000 1.035 58 A CA 0.779 52.782 52.037 -0.056 0.000 0.755 58 A CB -0.105 18.879 19.000 -0.027 0.000 0.954 58 A HN 0.298 nan 8.150 nan 0.000 0.511 59 E N 0.599 120.710 120.200 -0.148 0.000 2.393 59 E HA 0.438 4.788 4.350 -0.000 0.000 0.273 59 E C -0.991 175.468 176.600 -0.235 0.000 0.918 59 E CA -0.716 55.578 56.400 -0.177 0.000 0.773 59 E CB 2.083 31.653 29.700 -0.216 0.000 1.275 59 E HN 0.589 nan 8.360 nan 0.000 0.451 60 S N 0.870 116.474 115.700 -0.160 0.000 2.499 60 S HA 0.223 4.693 4.470 -0.000 0.000 0.279 60 S C 0.311 174.829 174.600 -0.136 0.000 1.219 60 S CA -0.437 57.712 58.200 -0.085 0.000 1.062 60 S CB 0.154 63.349 63.200 -0.009 0.000 0.978 60 S HN 0.458 nan 8.310 nan 0.000 0.489 61 F N 4.041 123.967 119.950 -0.041 0.000 2.502 61 F HA 0.228 4.755 4.527 -0.000 0.000 0.298 61 F C 1.928 177.659 175.800 -0.116 0.000 1.111 61 F CA 0.892 58.860 58.000 -0.055 0.000 1.445 61 F CB -0.664 38.321 39.000 -0.025 0.000 1.081 61 F HN 0.972 nan 8.300 nan 0.000 0.558 62 G N -0.215 108.551 108.800 -0.056 0.000 2.632 62 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.224 62 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.224 62 G C -0.110 174.649 174.900 -0.235 0.000 1.341 62 G CA -0.551 44.315 45.100 -0.389 0.000 0.880 62 G HN 0.230 nan 8.290 nan 0.000 0.566 63 S N -0.038 115.569 115.700 -0.155 0.000 2.600 63 S HA 0.577 5.047 4.470 -0.000 0.000 0.265 63 S C 1.470 176.106 174.600 0.061 0.000 1.325 63 S CA 1.341 59.608 58.200 0.111 0.000 1.002 63 S CB 1.164 64.444 63.200 0.134 0.000 0.921 63 S HN 2.631 nan 8.310 nan 0.000 0.554 64 G N 0.937 109.774 108.800 0.061 0.000 2.428 64 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.199 64 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.199 64 G C 0.368 175.267 174.900 -0.001 0.000 1.005 64 G CA -0.064 45.052 45.100 0.027 0.000 0.671 64 G HN 0.733 nan 8.290 nan 0.000 0.485 65 R N 0.465 120.958 120.500 -0.011 0.000 2.659 65 R HA 0.525 4.865 4.340 -0.000 0.000 0.418 65 R C 1.264 177.543 176.300 -0.035 0.000 1.076 65 R CA 0.447 56.514 56.100 -0.055 0.000 1.093 65 R CB 0.303 30.515 30.300 -0.146 0.000 1.400 65 R HN 1.463 nan 8.270 nan 0.000 0.583 66 G N 1.346 110.146 108.800 -0.000 0.000 2.283 66 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.280 66 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.280 66 G C -0.302 174.601 174.900 0.004 0.000 1.029 66 G CA 0.726 45.828 45.100 0.003 0.000 0.840 66 G HN 0.533 nan 8.290 nan 0.000 0.505 67 Q N -0.860 118.956 119.800 0.027 0.000 2.377 67 Q HA 0.749 5.089 4.340 -0.000 0.000 0.271 67 Q C 0.411 176.469 176.000 0.097 0.000 1.077 67 Q CA -0.086 55.742 55.803 0.042 0.000 0.820 67 Q CB 1.680 30.432 28.738 0.023 0.000 1.347 67 Q HN 0.876 nan 8.270 nan 0.000 0.444 68 A N 1.626 124.488 122.820 0.070 0.000 2.406 68 A HA 0.134 4.454 4.320 -0.000 0.000 0.243 68 A C -0.850 176.847 177.584 0.189 0.000 1.082 68 A CA 0.009 52.078 52.037 0.053 0.000 0.786 68 A CB 0.013 19.024 19.000 0.017 0.000 1.029 68 A HN 0.887 nan 8.150 nan 0.000 0.495 69 H N 0.445 119.542 119.070 0.046 0.000 3.216 69 H HA 0.343 4.899 4.556 -0.000 0.000 0.263 69 H C -0.823 174.535 175.328 0.049 0.000 1.601 69 H CA -0.448 55.634 56.048 0.056 0.000 1.509 69 H CB -0.155 29.631 29.762 0.040 0.000 1.759 69 H HN 0.256 nan 8.280 nan 0.000 0.533 70 V N 4.644 124.664 119.914 0.178 0.000 2.540 70 V HA 0.202 4.322 4.120 -0.000 0.000 0.302 70 V C -2.137 174.015 176.094 0.096 0.000 1.035 70 V CA -2.314 60.053 62.300 0.112 0.000 0.873 70 V CB 2.093 33.970 31.823 0.090 0.000 0.992 70 V HN 0.502 nan 8.190 nan 0.000 0.428 71 P HA 0.284 nan 4.420 nan 0.000 0.267 71 P C -0.747 176.569 177.300 0.025 0.000 1.209 71 P CA 0.122 63.227 63.100 0.008 0.000 0.763 71 P CB 0.436 32.133 31.700 -0.005 0.000 0.816 72 K N 2.296 122.703 120.400 0.011 0.000 2.444 72 K HA 0.767 5.087 4.320 -0.000 0.000 0.252 72 K C -1.404 175.199 176.600 0.005 0.000 0.993 72 K CA -0.927 55.395 56.287 0.059 0.000 0.847 72 K CB 1.898 34.518 32.500 0.199 0.000 1.340 72 K HN 0.185 nan 8.250 nan 0.000 0.446 73 L N 1.628 122.874 121.223 0.038 0.000 2.505 73 L HA 0.306 4.646 4.340 -0.000 0.000 0.266 73 L C -1.416 175.483 176.870 0.049 0.000 0.954 73 L CA 0.030 54.881 54.840 0.018 0.000 0.852 73 L CB 1.854 43.911 42.059 -0.003 0.000 1.282 73 L HN 0.679 nan 8.230 nan 0.000 0.403 74 D N 4.069 124.505 120.400 0.060 0.000 2.751 74 D HA -0.182 4.458 4.640 -0.000 0.000 0.233 74 D C 1.093 177.438 176.300 0.076 0.000 1.149 74 D CA 1.765 55.803 54.000 0.062 0.000 0.682 74 D CB -1.096 39.726 40.800 0.037 0.000 1.068 74 D HN 1.258 nan 8.370 nan 0.000 0.429 75 G N -0.261 108.613 108.800 0.124 0.000 2.187 75 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.261 75 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.261 75 G C 0.316 175.268 174.900 0.086 0.000 1.000 75 G CA 0.732 45.903 45.100 0.118 0.000 0.718 75 G HN 0.626 nan 8.290 nan 0.000 0.519 76 R N 0.066 120.614 120.500 0.079 0.000 2.494 76 R HA 0.699 5.039 4.340 -0.000 0.000 0.305 76 R C 0.596 176.932 176.300 0.060 0.000 0.959 76 R CA 0.087 56.221 56.100 0.056 0.000 0.864 76 R CB 1.042 31.365 30.300 0.039 0.000 1.159 76 R HN 0.593 nan 8.270 nan 0.000 0.446 77 A N 3.682 126.535 122.820 0.055 0.000 2.425 77 A HA 0.498 4.818 4.320 -0.000 0.000 0.242 77 A C -0.288 177.317 177.584 0.034 0.000 1.077 77 A CA 0.126 52.194 52.037 0.051 0.000 0.781 77 A CB 0.456 19.485 19.000 0.048 0.000 1.020 77 A HN 0.832 nan 8.150 nan 0.000 0.494 78 R N -0.649 119.868 120.500 0.028 0.000 2.712 78 R HA 0.533 4.873 4.340 -0.000 0.000 0.272 78 R C 0.561 176.869 176.300 0.013 0.000 1.032 78 R CA -0.196 55.915 56.100 0.018 0.000 0.874 78 R CB 1.261 31.570 30.300 0.015 0.000 1.256 78 R HN 1.022 nan 8.270 nan 0.000 0.468 79 R N -0.464 120.043 120.500 0.012 0.000 1.193 79 R HA -0.203 4.137 4.340 -0.000 0.000 0.018 79 R C -0.150 176.151 176.300 0.002 0.000 0.960 79 R CA 1.686 57.791 56.100 0.009 0.000 1.987 79 R CB -1.758 28.546 30.300 0.007 0.000 0.132 79 R HN 0.443 nan 8.270 nan 0.000 0.732 80 V N 0.451 120.366 119.914 0.002 0.000 2.814 80 V HA 0.067 4.187 4.120 -0.000 0.000 0.307 80 V C -1.495 174.594 176.094 -0.009 0.000 1.089 80 V CA 0.062 62.359 62.300 -0.004 0.000 1.212 80 V CB 0.738 32.563 31.823 0.004 0.000 0.912 80 V HN 0.347 nan 8.190 nan 0.000 0.497 81 P HA -0.224 nan 4.420 nan 0.000 0.216 81 P C 1.569 178.861 177.300 -0.012 0.000 1.157 81 P CA 2.049 65.133 63.100 -0.028 0.000 0.880 81 P CB -0.092 31.578 31.700 -0.049 0.000 0.791 82 Q N -0.724 119.073 119.800 -0.006 0.000 2.431 82 Q HA 0.116 4.456 4.340 -0.000 0.000 0.210 82 Q C 0.040 176.044 176.000 0.007 0.000 0.958 82 Q CA 0.264 56.068 55.803 0.001 0.000 0.957 82 Q CB -0.331 28.409 28.738 0.004 0.000 1.007 82 Q HN 0.042 nan 8.270 nan 0.000 0.511 83 A N 0.781 123.605 122.820 0.007 0.000 2.304 83 A HA 0.520 4.840 4.320 -0.000 0.000 0.323 83 A C -0.252 177.339 177.584 0.011 0.000 1.195 83 A CA -0.670 51.374 52.037 0.012 0.000 0.826 83 A CB 1.397 20.406 19.000 0.016 0.000 1.184 83 A HN 0.140 nan 8.150 nan 0.000 0.496 84 V N 4.318 124.239 119.914 0.013 0.000 2.557 84 V HA 0.106 4.225 4.120 -0.000 0.000 0.301 84 V C 0.516 176.617 176.094 0.013 0.000 1.026 84 V CA 0.687 62.994 62.300 0.012 0.000 1.137 84 V CB 0.111 31.942 31.823 0.012 0.000 0.917 84 V HN 1.033 nan 8.190 nan 0.000 0.484 85 K N 1.408 121.815 120.400 0.012 0.000 3.493 85 K HA -0.123 4.197 4.320 -0.000 0.000 0.295 85 K C 0.492 177.100 176.600 0.013 0.000 1.356 85 K CA 1.076 57.371 56.287 0.013 0.000 0.942 85 K CB -1.881 30.628 32.500 0.015 0.000 1.365 85 K HN 0.987 nan 8.250 nan 0.000 0.472 86 G N 1.100 109.905 108.800 0.010 0.000 2.547 86 G HA2 0.483 4.443 3.960 -0.000 0.000 0.291 86 G HA3 0.483 4.443 3.960 -0.000 0.000 0.291 86 G C 0.207 175.108 174.900 0.001 0.000 1.211 86 G CA -0.358 44.745 45.100 0.006 0.000 0.950 86 G HN 0.297 nan 8.290 nan 0.000 0.504 87 R N -1.282 119.214 120.500 -0.006 0.000 2.827 87 R HA 0.380 4.720 4.340 -0.000 0.000 0.269 87 R C 0.029 176.312 176.300 -0.028 0.000 1.048 87 R CA -0.193 55.897 56.100 -0.016 0.000 1.173 87 R CB 0.313 30.597 30.300 -0.027 0.000 1.070 87 R HN 0.285 nan 8.270 nan 0.000 0.498 88 S N 0.225 115.907 115.700 -0.031 0.000 2.430 88 S HA 0.318 4.788 4.470 -0.000 0.000 0.289 88 S C 1.157 175.711 174.600 -0.078 0.000 1.143 88 S CA -0.083 58.098 58.200 -0.033 0.000 1.067 88 S CB 1.076 64.270 63.200 -0.010 0.000 0.964 88 S HN 0.699 nan 8.310 nan 0.000 0.485 89 A N 4.679 127.428 122.820 -0.118 0.000 1.892 89 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 89 A C 0.783 178.089 177.584 -0.463 0.000 1.188 89 A CA 1.373 53.233 52.037 -0.294 0.000 0.631 89 A CB -0.356 18.456 19.000 -0.313 0.000 0.822 89 A HN 0.909 nan 8.150 nan 0.000 0.447 90 H N -0.896 118.166 119.070 -0.014 0.000 2.651 90 H HA 0.320 4.876 4.556 -0.000 0.000 0.252 90 H C -2.646 172.670 175.328 -0.021 0.000 1.365 90 H CA -1.623 54.413 56.048 -0.021 0.000 1.539 90 H CB 0.397 30.149 29.762 -0.017 0.000 1.621 90 H HN 0.464 nan 8.280 nan 0.000 0.526 91 P HA 0.355 nan 4.420 nan 0.000 0.284 91 P C -2.750 174.544 177.300 -0.010 0.000 1.292 91 P CA -1.768 61.347 63.100 0.024 0.000 0.800 91 P CB 0.797 32.498 31.700 0.001 0.000 1.188 92 P HA 0.247 nan 4.420 nan 0.000 0.271 92 P C -0.671 176.510 177.300 -0.199 0.000 1.218 92 P CA 0.262 63.257 63.100 -0.176 0.000 0.780 92 P CB 0.323 31.908 31.700 -0.192 0.000 0.901 93 K N 1.234 121.483 120.400 -0.251 0.000 2.471 93 K HA 0.254 4.574 4.320 -0.000 0.000 0.252 93 K C 0.874 177.360 176.600 -0.190 0.000 0.938 93 K CA -0.508 55.673 56.287 -0.176 0.000 0.796 93 K CB 1.353 33.787 32.500 -0.109 0.000 1.161 93 K HN 0.199 nan 8.250 nan 0.000 0.425 94 T N 1.877 116.349 114.554 -0.136 0.000 2.760 94 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 94 T C 1.004 175.660 174.700 -0.073 0.000 1.047 94 T CA 1.800 63.844 62.100 -0.093 0.000 1.139 94 T CB -0.025 68.816 68.868 -0.046 0.000 0.855 94 T HN 0.533 nan 8.240 nan 0.000 0.471 95 E N 0.885 121.043 120.200 -0.069 0.000 2.274 95 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 95 E C 0.998 177.567 176.600 -0.052 0.000 0.996 95 E CA 0.398 56.767 56.400 -0.051 0.000 0.840 95 E CB -0.035 29.637 29.700 -0.046 0.000 0.772 95 E HN 0.423 nan 8.360 nan 0.000 0.491 96 K N 1.840 122.195 120.400 -0.074 0.000 2.489 96 K HA -0.076 4.244 4.320 -0.000 0.000 0.278 96 K C -0.437 176.136 176.600 -0.045 0.000 1.000 96 K CA 0.005 56.253 56.287 -0.066 0.000 1.012 96 K CB 0.409 32.852 32.500 -0.095 0.000 0.903 96 K HN -0.144 nan 8.250 nan 0.000 0.485 97 D N 3.946 124.328 120.400 -0.029 0.000 2.393 97 D HA 0.085 4.725 4.640 -0.000 0.000 0.232 97 D C -0.069 176.226 176.300 -0.008 0.000 1.192 97 D CA -0.080 53.911 54.000 -0.015 0.000 0.882 97 D CB 0.527 41.321 40.800 -0.011 0.000 1.038 97 D HN 0.476 nan 8.370 nan 0.000 0.499 98 R N 1.587 122.088 120.500 0.002 0.000 2.426 98 R HA 0.125 4.465 4.340 -0.000 0.000 0.263 98 R C 0.666 176.978 176.300 0.020 0.000 0.961 98 R CA -0.318 55.792 56.100 0.017 0.000 1.086 98 R CB 0.211 30.535 30.300 0.040 0.000 1.186 98 R HN 0.313 nan 8.270 nan 0.000 0.537 99 S N 0.197 115.905 115.700 0.012 0.000 2.654 99 S HA 0.566 5.036 4.470 -0.000 0.000 0.283 99 S C -0.111 174.494 174.600 0.008 0.000 1.180 99 S CA -0.798 57.409 58.200 0.011 0.000 1.021 99 S CB 1.428 64.634 63.200 0.009 0.000 1.018 99 S HN 0.079 nan 8.310 nan 0.000 0.532 100 L N 1.441 122.669 121.223 0.008 0.000 2.386 100 L HA 0.568 4.908 4.340 -0.000 0.000 0.271 100 L C -0.862 176.010 176.870 0.004 0.000 0.993 100 L CA -0.869 53.974 54.840 0.005 0.000 0.819 100 L CB 1.983 44.046 42.059 0.006 0.000 1.294 100 L HN 0.618 nan 8.230 nan 0.000 0.414 101 D N 1.935 122.337 120.400 0.002 0.000 2.294 101 D HA 0.742 5.382 4.640 -0.000 0.000 0.250 101 D C -1.141 175.160 176.300 0.001 0.000 1.058 101 D CA -0.022 53.979 54.000 0.002 0.000 0.950 101 D CB 1.961 42.761 40.800 0.001 0.000 1.158 101 D HN 0.125 nan 8.370 nan 0.000 0.453 102 L N 1.850 123.074 121.223 0.001 0.000 2.641 102 L HA 0.320 4.660 4.340 -0.000 0.000 0.261 102 L C -1.656 175.214 176.870 -0.000 0.000 0.926 102 L CA -0.639 54.201 54.840 0.000 0.000 0.917 102 L CB 1.633 43.692 42.059 0.000 0.000 1.361 102 L HN 0.198 nan 8.230 nan 0.000 0.417 103 N N 3.440 122.140 118.700 -0.001 0.000 2.447 103 N HA 0.043 4.783 4.740 -0.000 0.000 0.263 103 N C 0.601 176.110 175.510 -0.001 0.000 1.226 103 N CA 0.032 53.081 53.050 -0.001 0.000 0.906 103 N CB 0.606 39.092 38.487 -0.002 0.000 1.060 103 N HN 0.572 nan 8.380 nan 0.000 0.468 104 D N 2.420 122.819 120.400 -0.001 0.000 2.170 104 D HA -0.215 4.425 4.640 -0.000 0.000 0.193 104 D C 1.245 177.543 176.300 -0.003 0.000 1.004 104 D CA 1.529 55.528 54.000 -0.001 0.000 0.860 104 D CB 0.212 41.011 40.800 -0.000 0.000 0.931 104 D HN 0.540 nan 8.370 nan 0.000 0.448 105 K N 0.490 120.888 120.400 -0.003 0.000 2.032 105 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 105 K C 2.180 178.776 176.600 -0.006 0.000 1.048 105 K CA 1.002 57.286 56.287 -0.004 0.000 0.927 105 K CB -0.121 32.377 32.500 -0.003 0.000 0.712 105 K HN 0.142 nan 8.250 nan 0.000 0.441 106 E N 0.483 120.681 120.200 -0.005 0.000 2.110 106 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 106 E C 2.149 178.746 176.600 -0.006 0.000 0.988 106 E CA 1.005 57.402 56.400 -0.005 0.000 0.804 106 E CB 0.148 29.846 29.700 -0.004 0.000 0.745 106 E HN 0.147 nan 8.360 nan 0.000 0.458 107 R N 0.108 120.605 120.500 -0.005 0.000 2.075 107 R HA -0.102 4.238 4.340 -0.000 0.000 0.226 107 R C 2.236 178.531 176.300 -0.009 0.000 1.114 107 R CA 1.348 57.444 56.100 -0.006 0.000 0.972 107 R CB 0.063 30.361 30.300 -0.004 0.000 0.869 107 R HN 0.206 nan 8.270 nan 0.000 0.437 108 Q N 0.300 120.094 119.800 -0.009 0.000 2.170 108 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 108 Q C 2.024 178.013 176.000 -0.019 0.000 0.976 108 Q CA 1.024 56.820 55.803 -0.013 0.000 0.858 108 Q CB -0.102 28.630 28.738 -0.010 0.000 0.907 108 Q HN 0.203 nan 8.270 nan 0.000 0.433 109 L N 0.720 121.933 121.223 -0.017 0.000 2.131 109 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 109 L C 2.057 178.912 176.870 -0.025 0.000 1.092 109 L CA 1.973 56.801 54.840 -0.020 0.000 0.759 109 L CB -0.798 41.252 42.059 -0.014 0.000 0.903 109 L HN 0.122 nan 8.230 nan 0.000 0.435 110 A N -1.627 121.181 122.820 -0.020 0.000 1.968 110 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 110 A C 2.240 179.807 177.584 -0.028 0.000 1.169 110 A CA 1.457 53.482 52.037 -0.020 0.000 0.638 110 A CB -0.763 18.229 19.000 -0.013 0.000 0.812 110 A HN 0.272 nan 8.150 nan 0.000 0.446 111 V N 0.078 119.974 119.914 -0.030 0.000 2.307 111 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 111 V C 2.632 178.686 176.094 -0.068 0.000 1.045 111 V CA 2.250 64.527 62.300 -0.038 0.000 1.024 111 V CB -0.793 31.013 31.823 -0.028 0.000 0.651 111 V HN 0.536 nan 8.190 nan 0.000 0.449 112 R N -0.074 120.382 120.500 -0.072 0.000 2.083 112 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 112 R C 2.678 178.904 176.300 -0.123 0.000 1.137 112 R CA 1.727 57.760 56.100 -0.111 0.000 0.951 112 R CB -0.721 29.532 30.300 -0.079 0.000 0.851 112 R HN 0.446 nan 8.270 nan 0.000 0.434 113 S N 0.245 115.900 115.700 -0.075 0.000 2.370 113 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 113 S C 2.028 176.591 174.600 -0.062 0.000 1.033 113 S CA 1.289 59.453 58.200 -0.059 0.000 1.011 113 S CB -0.177 63.003 63.200 -0.033 0.000 0.852 113 S HN 0.467 nan 8.310 nan 0.000 0.457 114 A N 1.027 123.813 122.820 -0.057 0.000 1.930 114 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 114 A C 2.066 179.613 177.584 -0.062 0.000 1.175 114 A CA 1.266 53.279 52.037 -0.040 0.000 0.627 114 A CB -0.715 18.268 19.000 -0.028 0.000 0.815 114 A HN 0.505 nan 8.150 nan 0.000 0.443 115 L N -0.222 120.917 121.223 -0.140 0.000 1.994 115 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 115 L C 2.902 179.570 176.870 -0.336 0.000 1.071 115 L CA 2.106 56.776 54.840 -0.283 0.000 0.745 115 L CB -1.171 40.589 42.059 -0.499 0.000 0.892 115 L HN 0.389 nan 8.230 nan 0.000 0.431 116 A N -1.005 121.646 122.820 -0.281 0.000 1.933 116 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 116 A C 2.383 179.983 177.584 0.027 0.000 1.175 116 A CA 1.680 53.659 52.037 -0.097 0.000 0.628 116 A CB -0.925 18.037 19.000 -0.064 0.000 0.814 116 A HN 0.470 nan 8.150 nan 0.000 0.444 117 A N -1.221 121.602 122.820 0.006 0.000 2.070 117 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 117 A C 2.152 179.774 177.584 0.064 0.000 1.159 117 A CA 2.020 54.079 52.037 0.036 0.000 0.656 117 A CB -1.041 17.974 19.000 0.024 0.000 0.800 117 A HN 0.409 nan 8.150 nan 0.000 0.453 118 T N -0.077 114.533 114.554 0.093 0.000 2.915 118 T HA 0.069 4.419 4.350 -0.000 0.000 0.269 118 T C 1.724 176.508 174.700 0.140 0.000 1.071 118 T CA 1.202 63.384 62.100 0.136 0.000 1.132 118 T CB -0.195 68.839 68.868 0.277 0.000 0.878 118 T HN 0.547 nan 8.240 nan 0.000 0.479 119 A N 0.891 123.824 122.820 0.189 0.000 2.302 119 A HA 0.153 4.473 4.320 -0.000 0.000 0.219 119 A C 0.643 178.266 177.584 0.064 0.000 1.243 119 A CA -0.098 52.010 52.037 0.118 0.000 0.856 119 A CB 0.058 19.164 19.000 0.177 0.000 0.893 119 A HN 0.262 nan 8.150 nan 0.000 0.491 120 D N 0.134 120.573 120.400 0.064 0.000 2.464 120 D HA 0.532 5.172 4.640 -0.000 0.000 0.243 120 D C 1.148 177.496 176.300 0.080 0.000 1.104 120 D CA 0.343 54.381 54.000 0.063 0.000 0.883 120 D CB 1.275 42.112 40.800 0.061 0.000 1.050 120 D HN 0.067 nan 8.370 nan 0.000 0.524 121 A N 4.130 127.007 122.820 0.096 0.000 1.927 121 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 121 A C 1.681 179.392 177.584 0.212 0.000 1.185 121 A CA 1.574 53.722 52.037 0.185 0.000 0.639 121 A CB -0.128 18.984 19.000 0.186 0.000 0.820 121 A HN 0.584 nan 8.150 nan 0.000 0.451 122 D N -0.164 120.312 120.400 0.126 0.000 2.097 122 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 122 D C 2.058 178.424 176.300 0.110 0.000 0.984 122 D CA 1.098 55.158 54.000 0.100 0.000 0.826 122 D CB -0.397 40.441 40.800 0.062 0.000 0.973 122 D HN 0.451 nan 8.370 nan 0.000 0.460 123 L N 0.832 122.114 121.223 0.097 0.000 1.990 123 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 123 L C 2.657 179.604 176.870 0.128 0.000 1.072 123 L CA 0.956 55.850 54.840 0.090 0.000 0.755 123 L CB -0.485 41.617 42.059 0.072 0.000 0.889 123 L HN -0.053 nan 8.230 nan 0.000 0.432 124 V N -0.076 119.929 119.914 0.151 0.000 2.453 124 V HA -0.322 3.798 4.120 -0.000 0.000 0.252 124 V C 2.609 178.916 176.094 0.356 0.000 1.068 124 V CA 1.820 64.243 62.300 0.204 0.000 1.070 124 V CB -0.953 30.895 31.823 0.042 0.000 0.664 124 V HN 0.525 nan 8.190 nan 0.000 0.461 125 A N -0.468 122.555 122.820 0.339 0.000 1.930 125 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 125 A C 2.002 179.668 177.584 0.137 0.000 1.176 125 A CA 1.469 53.664 52.037 0.262 0.000 0.632 125 A CB -0.396 18.667 19.000 0.104 0.000 0.819 125 A HN 0.521 nan 8.150 nan 0.000 0.445 126 D N -0.498 119.966 120.400 0.107 0.000 2.149 126 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 126 D C 1.998 178.326 176.300 0.048 0.000 0.972 126 D CA 0.981 55.017 54.000 0.060 0.000 0.835 126 D CB -0.307 40.523 40.800 0.050 0.000 0.966 126 D HN 0.472 nan 8.370 nan 0.000 0.476 127 R N -0.087 120.458 120.500 0.075 0.000 2.193 127 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 127 R C 1.240 177.506 176.300 -0.056 0.000 1.110 127 R CA 1.516 57.636 56.100 0.033 0.000 0.988 127 R CB 0.101 30.460 30.300 0.098 0.000 0.871 127 R HN 0.302 nan 8.270 nan 0.000 0.458 128 G N -1.499 107.288 108.800 -0.022 0.000 2.296 128 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.188 128 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.188 128 G C -0.503 174.359 174.900 -0.063 0.000 1.000 128 G CA -0.042 45.012 45.100 -0.076 0.000 0.672 128 G HN 0.492 nan 8.290 nan 0.000 0.483 129 H N 1.644 120.784 119.070 0.117 0.000 2.972 129 H HA 0.427 4.983 4.556 -0.000 0.000 0.343 129 H C 0.017 175.499 175.328 0.257 0.000 1.054 129 H CA 0.569 56.718 56.048 0.168 0.000 1.412 129 H CB 0.668 30.524 29.762 0.157 0.000 1.385 129 H HN 0.072 nan 8.280 nan 0.000 0.600 130 E N 3.700 124.097 120.200 0.329 0.000 2.156 130 E HA 0.284 4.634 4.350 -0.000 0.000 0.279 130 E C -0.823 175.979 176.600 0.336 0.000 0.965 130 E CA -0.414 56.108 56.400 0.203 0.000 0.789 130 E CB 0.917 30.670 29.700 0.087 0.000 1.098 130 E HN 0.516 nan 8.360 nan 0.000 0.397 131 F N -0.773 119.187 119.950 0.018 0.000 2.746 131 F HA 0.370 4.897 4.527 -0.000 0.000 0.311 131 F C -0.973 174.827 175.800 -0.001 0.000 1.135 131 F CA -0.970 57.030 58.000 -0.000 0.000 0.954 131 F CB 1.311 40.298 39.000 -0.022 0.000 1.276 131 F HN 0.009 nan 8.300 nan 0.000 0.440 132 D N 2.526 122.945 120.400 0.031 0.000 2.863 132 D HA 0.215 4.855 4.640 -0.000 0.000 0.323 132 D C -0.721 175.622 176.300 0.071 0.000 1.286 132 D CA -0.028 53.948 54.000 -0.040 0.000 0.921 132 D CB 1.034 41.826 40.800 -0.013 0.000 1.024 132 D HN 0.578 nan 8.370 nan 0.000 0.505 133 R N 0.520 121.143 120.500 0.204 0.000 2.795 133 R HA 0.235 4.575 4.340 -0.000 0.000 0.275 133 R C -0.241 176.193 176.300 0.222 0.000 0.981 133 R CA -0.494 55.737 56.100 0.218 0.000 0.917 133 R CB 2.011 32.454 30.300 0.238 0.000 1.202 133 R HN -0.169 nan 8.270 nan 0.000 0.469 134 D N 1.069 121.550 120.400 0.134 0.000 2.431 134 D HA 0.013 4.653 4.640 -0.000 0.000 0.235 134 D C -0.374 175.986 176.300 0.101 0.000 0.980 134 D CA 0.765 54.832 54.000 0.110 0.000 0.912 134 D CB 0.511 41.352 40.800 0.068 0.000 1.056 134 D HN 0.497 nan 8.370 nan 0.000 0.494 135 E N 0.611 120.855 120.200 0.074 0.000 2.349 135 E HA 0.465 4.815 4.350 -0.000 0.000 0.265 135 E C -0.627 175.972 176.600 -0.003 0.000 1.064 135 E CA -0.278 56.144 56.400 0.037 0.000 0.886 135 E CB 2.475 32.205 29.700 0.051 0.000 1.036 135 E HN -0.247 nan 8.360 nan 0.000 0.413 136 V N 2.695 122.586 119.914 -0.039 0.000 3.036 136 V HA 0.223 4.343 4.120 -0.000 0.000 0.280 136 V C -2.454 173.591 176.094 -0.082 0.000 1.497 136 V CA -1.447 60.798 62.300 -0.092 0.000 0.982 136 V CB 2.406 34.151 31.823 -0.131 0.000 1.171 136 V HN 0.629 nan 8.190 nan 0.000 0.444 137 P HA 0.229 nan 4.420 nan 0.000 0.273 137 P C -0.603 176.646 177.300 -0.085 0.000 1.250 137 P CA -0.013 63.058 63.100 -0.049 0.000 0.793 137 P CB 0.839 32.636 31.700 0.162 0.000 1.011 138 V N 1.387 121.240 119.914 -0.101 0.000 2.408 138 V HA 0.096 4.216 4.120 -0.000 0.000 0.267 138 V C 0.641 176.703 176.094 -0.053 0.000 1.047 138 V CA -0.268 61.945 62.300 -0.145 0.000 0.937 138 V CB 0.853 32.518 31.823 -0.262 0.000 0.999 138 V HN 0.217 nan 8.190 nan 0.000 0.472 139 V N 6.250 126.162 119.914 -0.004 0.000 2.472 139 V HA 0.604 4.724 4.120 -0.000 0.000 0.290 139 V C 0.006 176.149 176.094 0.081 0.000 1.037 139 V CA -0.344 61.980 62.300 0.040 0.000 0.908 139 V CB 1.851 33.676 31.823 0.003 0.000 0.985 139 V HN 0.620 nan 8.190 nan 0.000 0.454 140 V N 2.504 122.447 119.914 0.048 0.000 3.007 140 V HA 0.488 4.608 4.120 -0.000 0.000 0.311 140 V C 0.095 176.243 176.094 0.090 0.000 1.120 140 V CA -0.815 61.523 62.300 0.063 0.000 0.980 140 V CB 2.592 34.382 31.823 -0.054 0.000 1.033 140 V HN 0.989 nan 8.190 nan 0.000 0.429 141 S N 0.579 116.344 115.700 0.110 0.000 2.563 141 S HA 0.032 4.502 4.470 -0.000 0.000 0.284 141 S C 0.562 175.248 174.600 0.144 0.000 1.331 141 S CA -0.191 58.072 58.200 0.105 0.000 1.047 141 S CB 0.390 63.646 63.200 0.094 0.000 0.859 141 S HN 0.733 nan 8.310 nan 0.000 0.514 142 D N 1.046 121.519 120.400 0.121 0.000 2.354 142 D HA -0.071 4.569 4.640 -0.000 0.000 0.216 142 D C 0.930 177.315 176.300 0.142 0.000 0.970 142 D CA 0.804 54.886 54.000 0.137 0.000 0.905 142 D CB -0.354 40.503 40.800 0.095 0.000 0.903 142 D HN 0.599 nan 8.370 nan 0.000 0.508 143 D N -0.248 120.229 120.400 0.129 0.000 2.265 143 D HA -0.160 4.480 4.640 -0.000 0.000 0.208 143 D C 1.656 178.029 176.300 0.122 0.000 0.977 143 D CA 0.183 54.244 54.000 0.101 0.000 0.871 143 D CB -0.347 40.506 40.800 0.088 0.000 0.925 143 D HN 0.242 nan 8.370 nan 0.000 0.485 144 F N 2.049 122.026 119.950 0.044 0.000 2.154 144 F HA -0.175 4.352 4.527 -0.000 0.000 0.301 144 F C 1.894 177.710 175.800 0.027 0.000 1.087 144 F CA 1.332 59.360 58.000 0.046 0.000 1.274 144 F CB -0.066 38.979 39.000 0.075 0.000 1.009 144 F HN -0.092 nan 8.300 nan 0.000 0.485 145 E N -0.273 119.924 120.200 -0.006 0.000 2.463 145 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 145 E C 1.002 177.514 176.600 -0.147 0.000 1.045 145 E CA 0.945 57.279 56.400 -0.110 0.000 0.872 145 E CB -0.227 29.485 29.700 0.019 0.000 0.797 145 E HN 0.582 nan 8.360 nan 0.000 0.538 146 D N -0.113 120.213 120.400 -0.123 0.000 2.389 146 D HA 0.068 4.708 4.640 -0.000 0.000 0.206 146 D C 0.818 177.038 176.300 -0.132 0.000 1.055 146 D CA 0.037 53.978 54.000 -0.098 0.000 0.856 146 D CB 0.540 41.314 40.800 -0.043 0.000 0.957 146 D HN 0.120 nan 8.370 nan 0.000 0.509 147 L N 0.657 121.753 121.223 -0.211 0.000 2.492 147 L HA -0.015 4.325 4.340 -0.000 0.000 0.280 147 L C 1.459 178.215 176.870 -0.190 0.000 1.240 147 L CA -0.040 54.680 54.840 -0.200 0.000 0.831 147 L CB 1.014 42.898 42.059 -0.291 0.000 1.100 147 L HN -0.182 nan 8.230 nan 0.000 0.505 148 V N -1.085 118.747 119.914 -0.136 0.000 3.305 148 V HA 0.102 4.222 4.120 -0.000 0.000 0.247 148 V C 0.282 176.316 176.094 -0.101 0.000 1.426 148 V CA 0.186 62.417 62.300 -0.115 0.000 1.162 148 V CB 0.581 32.356 31.823 -0.079 0.000 0.961 148 V HN 0.575 nan 8.190 nan 0.000 0.449 149 K N 1.067 121.417 120.400 -0.084 0.000 2.172 149 K HA 0.408 4.728 4.320 -0.000 0.000 0.276 149 K C 1.025 177.582 176.600 -0.070 0.000 1.013 149 K CA -0.067 56.180 56.287 -0.065 0.000 0.913 149 K CB 1.525 33.999 32.500 -0.044 0.000 1.055 149 K HN 0.094 nan 8.250 nan 0.000 0.461 150 T N 2.042 116.558 114.554 -0.062 0.000 2.652 150 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 150 T C 1.677 176.363 174.700 -0.024 0.000 1.039 150 T CA 1.281 63.348 62.100 -0.055 0.000 1.153 150 T CB 0.053 68.897 68.868 -0.041 0.000 0.863 150 T HN 0.460 nan 8.240 nan 0.000 0.428 151 Q N 0.911 120.701 119.800 -0.018 0.000 2.156 151 Q HA -0.221 4.119 4.340 -0.000 0.000 0.211 151 Q C 2.263 178.260 176.000 -0.005 0.000 0.995 151 Q CA 1.612 57.409 55.803 -0.010 0.000 0.877 151 Q CB -0.354 28.375 28.738 -0.014 0.000 0.920 151 Q HN 0.675 nan 8.270 nan 0.000 0.416 152 E N -0.216 119.980 120.200 -0.007 0.000 2.110 152 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 152 E C 2.103 178.730 176.600 0.044 0.000 0.988 152 E CA 1.082 57.488 56.400 0.009 0.000 0.804 152 E CB 0.097 29.795 29.700 -0.004 0.000 0.745 152 E HN 0.118 nan 8.360 nan 0.000 0.458 153 V N 0.804 120.747 119.914 0.048 0.000 2.594 153 V HA -0.205 3.915 4.120 -0.000 0.000 0.253 153 V C 2.231 178.411 176.094 0.144 0.000 1.069 153 V CA 1.016 63.398 62.300 0.138 0.000 1.082 153 V CB -0.296 31.582 31.823 0.093 0.000 0.680 153 V HN 0.125 nan 8.190 nan 0.000 0.469 154 V N -0.122 119.841 119.914 0.081 0.000 2.244 154 V HA -0.242 3.878 4.120 -0.000 0.000 0.244 154 V C 2.578 178.667 176.094 -0.007 0.000 1.042 154 V CA 2.384 64.715 62.300 0.052 0.000 1.006 154 V CB -0.775 31.033 31.823 -0.024 0.000 0.641 154 V HN 0.559 nan 8.190 nan 0.000 0.446 155 S N 0.229 115.921 115.700 -0.014 0.000 2.359 155 S HA -0.257 4.213 4.470 -0.000 0.000 0.223 155 S C 1.932 176.548 174.600 0.027 0.000 1.039 155 S CA 2.077 60.268 58.200 -0.015 0.000 1.042 155 S CB -0.619 62.580 63.200 -0.002 0.000 0.915 155 S HN 0.435 nan 8.310 nan 0.000 0.439 156 L N 1.827 123.091 121.223 0.070 0.000 2.043 156 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 156 L C 1.932 178.847 176.870 0.075 0.000 1.075 156 L CA 1.707 56.602 54.840 0.092 0.000 0.752 156 L CB -0.733 41.419 42.059 0.156 0.000 0.891 156 L HN 0.325 nan 8.230 nan 0.000 0.432 157 L N -1.002 120.286 121.223 0.109 0.000 2.217 157 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 157 L C 2.398 179.331 176.870 0.105 0.000 1.107 157 L CA 1.103 56.016 54.840 0.123 0.000 0.783 157 L CB -0.514 41.690 42.059 0.241 0.000 0.919 157 L HN 0.373 nan 8.230 nan 0.000 0.442 158 E N 0.250 120.483 120.200 0.056 0.000 2.216 158 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 158 E C 2.240 178.859 176.600 0.033 0.000 0.988 158 E CA 0.886 57.306 56.400 0.033 0.000 0.834 158 E CB -0.038 29.618 29.700 -0.074 0.000 0.772 158 E HN 0.467 nan 8.360 nan 0.000 0.479 159 A N 0.963 123.800 122.820 0.027 0.000 2.016 159 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 159 A C 1.914 179.506 177.584 0.014 0.000 1.162 159 A CA 0.585 52.640 52.037 0.030 0.000 0.662 159 A CB -0.161 18.865 19.000 0.043 0.000 0.812 159 A HN 0.124 nan 8.150 nan 0.000 0.450 160 L N -0.014 121.197 121.223 -0.019 0.000 2.629 160 L HA 0.076 4.416 4.340 -0.000 0.000 0.230 160 L C -0.372 176.465 176.870 -0.054 0.000 1.151 160 L CA -0.084 54.691 54.840 -0.108 0.000 0.924 160 L CB -0.303 41.637 42.059 -0.199 0.000 1.137 160 L HN 0.312 nan 8.230 nan 0.000 0.457 161 D N -0.270 120.140 120.400 0.016 0.000 2.737 161 D HA -0.171 4.469 4.640 -0.000 0.000 0.233 161 D C 0.827 177.183 176.300 0.093 0.000 1.155 161 D CA 0.635 54.669 54.000 0.057 0.000 0.667 161 D CB -1.086 39.744 40.800 0.051 0.000 1.060 161 D HN 0.197 nan 8.370 nan 0.000 0.427 162 V N -0.808 119.157 119.914 0.085 0.000 3.432 162 V HA -0.026 4.094 4.120 -0.000 0.000 0.298 162 V C 1.694 177.853 176.094 0.109 0.000 1.464 162 V CA 0.185 62.536 62.300 0.085 0.000 1.046 162 V CB 0.464 32.266 31.823 -0.034 0.000 0.887 162 V HN 0.276 nan 8.190 nan 0.000 0.441 163 H N 2.047 121.149 119.070 0.054 0.000 2.456 163 H HA -0.066 4.490 4.556 -0.000 0.000 0.296 163 H C 2.132 177.503 175.328 0.072 0.000 1.079 163 H CA 1.607 57.694 56.048 0.065 0.000 1.322 163 H CB 0.135 29.931 29.762 0.057 0.000 1.388 163 H HN 0.381 nan 8.280 nan 0.000 0.538 164 A N 0.090 122.939 122.820 0.049 0.000 2.032 164 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 164 A C 2.133 179.702 177.584 -0.025 0.000 1.165 164 A CA 2.038 54.082 52.037 0.012 0.000 0.645 164 A CB -0.588 18.450 19.000 0.063 0.000 0.807 164 A HN 0.614 nan 8.150 nan 0.000 0.453 165 D N -0.438 119.964 120.400 0.004 0.000 2.149 165 D HA -0.052 4.588 4.640 -0.000 0.000 0.201 165 D C 1.705 177.988 176.300 -0.028 0.000 0.972 165 D CA 1.025 55.051 54.000 0.044 0.000 0.835 165 D CB -0.168 40.696 40.800 0.107 0.000 0.966 165 D HN 0.492 nan 8.370 nan 0.000 0.476 166 I N 0.407 120.892 120.570 -0.141 0.000 2.315 166 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 166 I C 1.610 177.626 176.117 -0.168 0.000 1.117 166 I CA 0.806 62.013 61.300 -0.156 0.000 1.404 166 I CB -0.160 37.697 38.000 -0.237 0.000 1.071 166 I HN -0.025 nan 8.210 nan 0.000 0.419 167 D N 0.610 120.863 120.400 -0.245 0.000 2.149 167 D HA -0.218 4.422 4.640 -0.000 0.000 0.198 167 D C 2.168 178.442 176.300 -0.043 0.000 0.990 167 D CA 1.057 54.992 54.000 -0.109 0.000 0.839 167 D CB -0.247 40.518 40.800 -0.059 0.000 0.948 167 D HN 0.256 nan 8.370 nan 0.000 0.460 168 R N 0.578 121.057 120.500 -0.034 0.000 2.070 168 R HA -0.055 4.285 4.340 -0.000 0.000 0.233 168 R C 1.841 178.137 176.300 -0.006 0.000 1.137 168 R CA 1.539 57.633 56.100 -0.010 0.000 0.945 168 R CB -0.188 30.114 30.300 0.003 0.000 0.845 168 R HN 0.081 nan 8.270 nan 0.000 0.430 169 A N 0.327 123.144 122.820 -0.004 0.000 2.235 169 A HA -0.066 4.254 4.320 -0.000 0.000 0.208 169 A C 0.797 178.383 177.584 0.003 0.000 1.172 169 A CA 0.761 52.801 52.037 0.005 0.000 0.786 169 A CB -0.124 18.889 19.000 0.020 0.000 0.804 169 A HN 0.367 nan 8.150 nan 0.000 0.479 170 D N 0.966 121.363 120.400 -0.004 0.000 2.870 170 D HA 0.151 4.791 4.640 -0.000 0.000 0.241 170 D C -0.457 175.847 176.300 0.006 0.000 1.234 170 D CA 0.196 54.196 54.000 0.000 0.000 0.844 170 D CB -0.418 40.383 40.800 0.002 0.000 1.051 170 D HN 0.531 nan 8.370 nan 0.000 0.469 171 E N -0.216 119.990 120.200 0.009 0.000 2.294 171 E HA 0.194 4.544 4.350 -0.000 0.000 0.272 171 E C -0.560 176.059 176.600 0.031 0.000 0.896 171 E CA -0.667 55.744 56.400 0.019 0.000 0.802 171 E CB 1.458 31.169 29.700 0.018 0.000 1.267 171 E HN 0.142 nan 8.360 nan 0.000 0.406 172 T N 0.147 114.729 114.554 0.047 0.000 2.909 172 T HA 0.390 4.740 4.350 -0.000 0.000 0.286 172 T C -0.068 174.710 174.700 0.130 0.000 1.002 172 T CA -0.867 61.290 62.100 0.095 0.000 1.074 172 T CB 1.669 70.605 68.868 0.114 0.000 0.984 172 T HN 0.293 nan 8.240 nan 0.000 0.495 173 K N 2.761 123.243 120.400 0.137 0.000 2.274 173 K HA 0.435 4.755 4.320 -0.000 0.000 0.262 173 K C -0.815 175.828 176.600 0.071 0.000 0.961 173 K CA -0.846 55.492 56.287 0.085 0.000 0.833 173 K CB 0.862 33.389 32.500 0.045 0.000 1.102 173 K HN 0.695 nan 8.250 nan 0.000 0.436 174 I N 5.620 126.187 120.570 -0.006 0.000 2.291 174 I HA 0.087 4.257 4.170 -0.000 0.000 0.292 174 I C 0.242 176.285 176.117 -0.123 0.000 1.064 174 I CA -0.433 60.760 61.300 -0.179 0.000 1.269 174 I CB 0.746 38.626 38.000 -0.200 0.000 1.418 174 I HN 0.529 nan 8.210 nan 0.000 0.485 175 K N 4.390 124.716 120.400 -0.123 0.000 2.494 175 K HA 0.248 4.568 4.320 -0.000 0.000 0.273 175 K C 0.218 176.774 176.600 -0.073 0.000 0.970 175 K CA -0.221 56.020 56.287 -0.077 0.000 0.963 175 K CB 0.464 32.926 32.500 -0.064 0.000 0.913 175 K HN 0.673 nan 8.250 nan 0.000 0.502 176 A N 1.392 124.183 122.820 -0.049 0.000 2.301 176 A HA 0.670 4.990 4.320 -0.000 0.000 0.312 176 A C 0.278 177.838 177.584 -0.040 0.000 1.182 176 A CA 0.313 52.325 52.037 -0.041 0.000 0.826 176 A CB 0.515 19.497 19.000 -0.029 0.000 1.134 176 A HN 0.794 nan 8.150 nan 0.000 0.501 177 G N 0.828 109.604 108.800 -0.040 0.000 2.515 177 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.686 177 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.686 177 G C 0.045 174.921 174.900 -0.041 0.000 1.274 177 G CA -0.130 44.949 45.100 -0.035 0.000 0.874 177 G HN 0.734 nan 8.290 nan 0.000 0.631 178 Q N -0.054 119.725 119.800 -0.036 0.000 2.488 178 Q HA 0.044 4.384 4.340 -0.000 0.000 0.211 178 Q C 2.603 178.579 176.000 -0.040 0.000 0.967 178 Q CA 1.021 56.802 55.803 -0.037 0.000 0.926 178 Q CB -0.089 28.631 28.738 -0.030 0.000 0.992 178 Q HN 1.005 nan 8.270 nan 0.000 0.506 179 G N 0.796 109.571 108.800 -0.042 0.000 2.507 179 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.221 179 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.221 179 G C 1.377 176.251 174.900 -0.044 0.000 1.119 179 G CA 1.159 46.234 45.100 -0.041 0.000 0.751 179 G HN 0.408 nan 8.290 nan 0.000 0.574 180 S N 1.058 116.724 115.700 -0.057 0.000 2.372 180 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 180 S C 2.571 177.144 174.600 -0.045 0.000 1.044 180 S CA 1.936 60.094 58.200 -0.070 0.000 1.050 180 S CB -0.498 62.651 63.200 -0.085 0.000 0.901 180 S HN 0.708 nan 8.310 nan 0.000 0.447 181 A N 0.505 123.302 122.820 -0.037 0.000 2.209 181 A HA 0.164 4.484 4.320 -0.000 0.000 0.212 181 A C 1.960 179.531 177.584 -0.022 0.000 1.158 181 A CA 0.539 52.560 52.037 -0.026 0.000 0.742 181 A CB -0.266 18.720 19.000 -0.024 0.000 0.790 181 A HN 0.647 nan 8.150 nan 0.000 0.472 182 R N -1.513 118.972 120.500 -0.025 0.000 2.509 182 R HA 0.296 4.636 4.340 -0.000 0.000 0.300 182 R C 0.877 177.170 176.300 -0.012 0.000 0.985 182 R CA 0.434 56.521 56.100 -0.021 0.000 1.092 182 R CB 0.338 30.618 30.300 -0.033 0.000 1.237 182 R HN 0.556 nan 8.270 nan 0.000 0.546 183 G N 1.997 110.793 108.800 -0.006 0.000 2.132 183 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.228 183 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.228 183 G C 0.300 175.212 174.900 0.020 0.000 1.000 183 G CA -0.323 44.784 45.100 0.013 0.000 0.693 183 G HN 0.319 nan 8.290 nan 0.000 0.515 184 R N -0.168 120.331 120.500 -0.001 0.000 2.865 184 R HA 0.304 4.644 4.340 -0.000 0.000 0.370 184 R C 1.730 178.015 176.300 -0.026 0.000 1.168 184 R CA -0.017 56.086 56.100 0.004 0.000 1.058 184 R CB 0.362 30.657 30.300 -0.009 0.000 1.419 184 R HN 0.317 nan 8.270 nan 0.000 0.580 185 K N 0.379 120.746 120.400 -0.055 0.000 2.097 185 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 185 K C -0.189 176.195 176.600 -0.360 0.000 1.049 185 K CA 1.443 57.585 56.287 -0.242 0.000 0.933 185 K CB 0.190 32.476 32.500 -0.358 0.000 0.717 185 K HN 0.097 nan 8.250 nan 0.000 0.442 186 Y N -0.420 119.878 120.300 -0.005 0.000 2.568 186 Y HA 0.370 4.920 4.550 -0.000 0.000 0.327 186 Y C -0.233 175.664 175.900 -0.004 0.000 1.163 186 Y CA -1.025 57.073 58.100 -0.003 0.000 1.219 186 Y CB 1.493 39.952 38.460 -0.002 0.000 1.308 186 Y HN -0.000 nan 8.280 nan 0.000 0.503 187 R N 0.686 121.298 120.500 0.188 0.000 2.644 187 R HA 0.580 4.920 4.340 -0.000 0.000 0.257 187 R C -2.054 174.295 176.300 0.081 0.000 1.082 187 R CA -0.982 55.176 56.100 0.096 0.000 0.927 187 R CB 1.358 31.689 30.300 0.052 0.000 1.258 187 R HN 0.824 nan 8.270 nan 0.000 0.459 188 R N 1.918 122.450 120.500 0.052 0.000 2.771 188 R HA 0.694 5.034 4.340 -0.000 0.000 0.274 188 R C -2.614 173.699 176.300 0.021 0.000 0.987 188 R CA -2.093 54.029 56.100 0.037 0.000 0.908 188 R CB 1.630 31.949 30.300 0.031 0.000 1.213 188 R HN 0.501 nan 8.270 nan 0.000 0.468 189 P HA 0.073 nan 4.420 nan 0.000 0.268 189 P C -0.963 176.342 177.300 0.009 0.000 1.208 189 P CA -0.191 62.907 63.100 -0.004 0.000 0.777 189 P CB 0.606 32.295 31.700 -0.018 0.000 0.875 190 A N 1.617 124.440 122.820 0.005 0.000 2.289 190 A HA 0.509 4.829 4.320 -0.000 0.000 0.298 190 A C 0.902 178.543 177.584 0.095 0.000 1.208 190 A CA 0.032 52.096 52.037 0.046 0.000 0.845 190 A CB 0.022 19.052 19.000 0.049 0.000 1.125 190 A HN 0.589 nan 8.150 nan 0.000 0.517 191 S N 3.282 119.056 115.700 0.123 0.000 4.041 191 S HA 0.557 5.027 4.470 -0.000 0.000 0.194 191 S C 0.376 175.044 174.600 0.114 0.000 0.942 191 S CA -0.352 57.952 58.200 0.172 0.000 1.642 191 S CB -0.639 62.623 63.200 0.104 0.000 0.665 191 S HN 0.557 nan 8.310 nan 0.000 0.698 192 I N 2.122 122.695 120.570 0.005 0.000 2.519 192 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 192 I C -0.646 175.369 176.117 -0.169 0.000 1.047 192 I CA -0.526 60.640 61.300 -0.223 0.000 1.381 192 I CB 0.961 38.693 38.000 -0.446 0.000 1.417 192 I HN 0.389 nan 8.210 nan 0.000 0.540 193 L N 7.425 128.455 121.223 -0.321 0.000 2.280 193 L HA 0.496 4.836 4.340 -0.000 0.000 0.287 193 L C -1.238 175.431 176.870 -0.335 0.000 1.023 193 L CA 0.193 54.923 54.840 -0.183 0.000 0.819 193 L CB 0.393 42.337 42.059 -0.192 0.000 1.212 193 L HN 0.217 nan 8.230 nan 0.000 0.420 194 F N 5.083 124.965 119.950 -0.113 0.000 2.405 194 F HA 0.499 5.026 4.527 -0.000 0.000 0.355 194 F C 0.080 175.804 175.800 -0.127 0.000 1.121 194 F CA -0.634 57.301 58.000 -0.109 0.000 1.112 194 F CB 1.495 40.528 39.000 0.056 0.000 1.126 194 F HN 0.126 nan 8.300 nan 0.000 0.481 195 V N 3.479 123.315 119.914 -0.130 0.000 2.347 195 V HA 0.444 4.564 4.120 -0.000 0.000 0.280 195 V C 0.238 176.346 176.094 0.024 0.000 1.021 195 V CA -0.614 61.599 62.300 -0.145 0.000 0.847 195 V CB 0.988 32.528 31.823 -0.473 0.000 0.990 195 V HN 0.931 nan 8.190 nan 0.000 0.444 196 T N 1.178 115.796 114.554 0.107 0.000 2.855 196 T HA 0.451 4.801 4.350 -0.000 0.000 0.275 196 T C 0.909 175.680 174.700 0.119 0.000 1.022 196 T CA 0.237 62.433 62.100 0.160 0.000 0.977 196 T CB 1.746 70.721 68.868 0.180 0.000 1.559 196 T HN 0.438 nan 8.240 nan 0.000 0.600 197 S N -1.322 114.444 115.700 0.111 0.000 2.830 197 S HA 0.139 4.609 4.470 -0.000 0.000 0.249 197 S C 1.091 175.728 174.600 0.062 0.000 1.084 197 S CA 0.143 58.396 58.200 0.088 0.000 0.852 197 S CB -0.265 62.990 63.200 0.091 0.000 0.802 197 S HN 0.634 nan 8.310 nan 0.000 0.481 198 D N 1.304 121.737 120.400 0.054 0.000 2.197 198 D HA 0.224 4.864 4.640 -0.000 0.000 0.212 198 D C 0.138 176.453 176.300 0.025 0.000 0.963 198 D CA 0.914 54.935 54.000 0.035 0.000 0.864 198 D CB 0.280 41.095 40.800 0.026 0.000 1.009 198 D HN 0.577 nan 8.370 nan 0.000 0.479 199 E N -0.390 119.824 120.200 0.023 0.000 2.390 199 E HA 0.356 4.706 4.350 -0.000 0.000 0.280 199 E C -2.780 173.829 176.600 0.015 0.000 0.992 199 E CA -1.848 54.560 56.400 0.012 0.000 0.790 199 E CB 2.420 32.117 29.700 -0.005 0.000 1.248 199 E HN -0.211 nan 8.360 nan 0.000 0.447 200 P HA -0.062 nan 4.420 nan 0.000 0.267 200 P C -0.453 176.837 177.300 -0.018 0.000 1.200 200 P CA -0.026 63.083 63.100 0.016 0.000 0.772 200 P CB 0.523 32.228 31.700 0.008 0.000 0.855 201 S N 1.659 117.348 115.700 -0.018 0.000 2.437 201 S HA 0.035 4.505 4.470 -0.000 0.000 0.304 201 S C 1.126 175.636 174.600 -0.151 0.000 1.167 201 S CA -0.064 58.059 58.200 -0.129 0.000 1.106 201 S CB -0.840 62.258 63.200 -0.170 0.000 1.099 201 S HN 0.370 nan 8.310 nan 0.000 0.524 202 T N 5.000 119.469 114.554 -0.142 0.000 2.867 202 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 202 T C 2.066 176.676 174.700 -0.149 0.000 1.057 202 T CA 1.248 63.276 62.100 -0.119 0.000 1.136 202 T CB -0.277 68.533 68.868 -0.097 0.000 0.874 202 T HN 0.755 nan 8.240 nan 0.000 0.466 203 A N 0.934 123.629 122.820 -0.208 0.000 2.014 203 A HA 0.395 4.715 4.320 -0.000 0.000 0.218 203 A C 2.418 179.865 177.584 -0.229 0.000 1.163 203 A CA 1.393 53.304 52.037 -0.211 0.000 0.652 203 A CB -0.554 18.291 19.000 -0.258 0.000 0.808 203 A HN 0.501 nan 8.150 nan 0.000 0.449 204 A N 0.295 122.924 122.820 -0.319 0.000 2.063 204 A HA 0.107 4.427 4.320 -0.000 0.000 0.211 204 A C 2.073 179.461 177.584 -0.327 0.000 1.177 204 A CA 0.737 52.497 52.037 -0.463 0.000 0.759 204 A CB -0.336 18.050 19.000 -1.024 0.000 0.857 204 A HN 0.622 nan 8.150 nan 0.000 0.468 205 R N 0.330 120.707 120.500 -0.205 0.000 2.119 205 R HA -0.211 4.129 4.340 -0.000 0.000 0.246 205 R C 1.472 177.736 176.300 -0.059 0.000 1.146 205 R CA 2.125 58.168 56.100 -0.096 0.000 0.962 205 R CB -0.781 29.480 30.300 -0.066 0.000 0.863 205 R HN 0.365 nan 8.270 nan 0.000 0.442 206 N N 0.355 119.016 118.700 -0.065 0.000 2.550 206 N HA 0.041 4.781 4.740 -0.000 0.000 0.186 206 N C -0.081 175.417 175.510 -0.019 0.000 1.110 206 N CA 0.155 53.182 53.050 -0.037 0.000 0.912 206 N CB -0.015 38.449 38.487 -0.038 0.000 0.968 206 N HN 0.193 nan 8.380 nan 0.000 0.448 207 L N 1.061 122.271 121.223 -0.021 0.000 2.525 207 L HA 0.058 4.398 4.340 -0.000 0.000 0.278 207 L C 0.564 177.462 176.870 0.046 0.000 1.218 207 L CA -0.674 54.182 54.840 0.027 0.000 0.878 207 L CB 0.229 42.323 42.059 0.057 0.000 1.127 207 L HN 0.119 nan 8.230 nan 0.000 0.492 208 A N 3.311 126.154 122.820 0.040 0.000 2.563 208 A HA 0.319 4.639 4.320 -0.000 0.000 0.256 208 A C 1.355 178.966 177.584 0.044 0.000 1.056 208 A CA 0.600 52.654 52.037 0.028 0.000 0.775 208 A CB -0.557 18.452 19.000 0.014 0.000 0.973 208 A HN 1.188 nan 8.150 nan 0.000 0.516 209 G N 1.148 109.973 108.800 0.041 0.000 2.168 209 G HA2 0.087 4.047 3.960 -0.000 0.000 0.263 209 G HA3 0.087 4.047 3.960 -0.000 0.000 0.263 209 G C 0.605 175.556 174.900 0.085 0.000 0.977 209 G CA 0.710 45.842 45.100 0.054 0.000 0.659 209 G HN 2.205 nan 8.290 nan 0.000 0.533 210 A N -0.433 122.452 122.820 0.108 0.000 2.322 210 A HA 0.627 4.947 4.320 -0.000 0.000 0.269 210 A C -0.047 177.619 177.584 0.137 0.000 1.094 210 A CA 0.057 52.203 52.037 0.182 0.000 0.807 210 A CB 0.636 19.795 19.000 0.265 0.000 1.047 210 A HN 0.239 nan 8.150 nan 0.000 0.487 211 D N 0.406 120.910 120.400 0.174 0.000 2.896 211 D HA 0.442 5.082 4.640 -0.000 0.000 0.241 211 D C -0.878 175.517 176.300 0.158 0.000 1.188 211 D CA -0.038 54.030 54.000 0.113 0.000 0.879 211 D CB 2.038 42.878 40.800 0.066 0.000 1.553 211 D HN 0.494 nan 8.370 nan 0.000 0.515 212 V N -0.718 119.260 119.914 0.106 0.000 2.547 212 V HA 1.007 5.127 4.120 -0.000 0.000 0.299 212 V C -0.307 175.824 176.094 0.062 0.000 1.040 212 V CA -0.452 61.917 62.300 0.114 0.000 0.913 212 V CB 1.281 33.140 31.823 0.060 0.000 0.992 212 V HN 0.682 nan 8.190 nan 0.000 0.449 213 A N 2.877 125.730 122.820 0.055 0.000 2.583 213 A HA 0.909 5.229 4.320 -0.000 0.000 0.289 213 A C -0.340 177.259 177.584 0.025 0.000 1.151 213 A CA -0.647 51.403 52.037 0.021 0.000 0.695 213 A CB 1.858 20.852 19.000 -0.010 0.000 1.290 213 A HN 0.918 nan 8.150 nan 0.000 0.419 214 T N 0.319 114.886 114.554 0.022 0.000 2.863 214 T HA 0.535 4.885 4.350 -0.000 0.000 0.285 214 T C 1.325 176.049 174.700 0.040 0.000 1.009 214 T CA 0.367 62.489 62.100 0.036 0.000 0.989 214 T CB 1.529 70.419 68.868 0.036 0.000 1.004 214 T HN 1.372 nan 8.240 nan 0.000 0.455 215 A N 2.425 125.285 122.820 0.066 0.000 1.948 215 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 215 A C 2.393 180.021 177.584 0.073 0.000 1.177 215 A CA 2.578 54.672 52.037 0.096 0.000 0.636 215 A CB -0.954 18.127 19.000 0.135 0.000 0.815 215 A HN 0.900 nan 8.150 nan 0.000 0.449 216 S N 0.340 116.074 115.700 0.056 0.000 2.402 216 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 216 S C 1.306 175.926 174.600 0.032 0.000 1.021 216 S CA 1.261 59.487 58.200 0.043 0.000 0.974 216 S CB -0.340 62.882 63.200 0.036 0.000 0.800 216 S HN 0.858 nan 8.310 nan 0.000 0.484 217 E N 0.504 120.721 120.200 0.028 0.000 2.714 217 E HA 0.408 4.758 4.350 -0.000 0.000 0.219 217 E C 0.018 176.627 176.600 0.015 0.000 0.979 217 E CA -0.451 55.961 56.400 0.019 0.000 1.092 217 E CB 0.319 30.029 29.700 0.016 0.000 1.049 217 E HN 0.253 nan 8.360 nan 0.000 0.487 218 V N 2.746 122.670 119.914 0.016 0.000 2.694 218 V HA 0.042 4.162 4.120 -0.000 0.000 0.306 218 V C -0.410 175.686 176.094 0.003 0.000 1.054 218 V CA 0.261 62.563 62.300 0.003 0.000 1.161 218 V CB 0.141 31.960 31.823 -0.007 0.000 0.916 218 V HN 0.578 nan 8.190 nan 0.000 0.490 219 N N 3.294 121.992 118.700 -0.003 0.000 2.906 219 N HA 0.434 5.174 4.740 -0.000 0.000 0.327 219 N C 0.566 176.072 175.510 -0.007 0.000 1.344 219 N CA -0.060 52.988 53.050 -0.003 0.000 0.823 219 N CB 0.730 39.217 38.487 0.000 0.000 1.351 219 N HN 0.397 nan 8.380 nan 0.000 0.604 220 T N -0.584 113.966 114.554 -0.006 0.000 2.821 220 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 220 T C 1.150 175.849 174.700 -0.002 0.000 1.046 220 T CA 1.222 63.318 62.100 -0.006 0.000 1.139 220 T CB -0.307 68.558 68.868 -0.005 0.000 0.871 220 T HN 0.460 nan 8.240 nan 0.000 0.454 221 E N 1.250 121.450 120.200 0.001 0.000 2.031 221 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 221 E C 2.117 178.721 176.600 0.005 0.000 0.994 221 E CA 1.643 58.046 56.400 0.005 0.000 0.800 221 E CB -0.168 29.535 29.700 0.006 0.000 0.752 221 E HN 0.684 nan 8.360 nan 0.000 0.447 222 D N 0.637 121.037 120.400 -0.000 0.000 2.144 222 D HA -0.172 4.468 4.640 -0.000 0.000 0.200 222 D C 1.849 178.140 176.300 -0.015 0.000 0.978 222 D CA 0.547 54.544 54.000 -0.005 0.000 0.833 222 D CB -0.350 40.443 40.800 -0.012 0.000 0.961 222 D HN 0.058 nan 8.370 nan 0.000 0.470 223 L N 0.125 121.338 121.223 -0.017 0.000 2.056 223 L HA 0.187 4.527 4.340 -0.000 0.000 0.207 223 L C 1.100 177.971 176.870 0.003 0.000 1.078 223 L CA 1.066 55.897 54.840 -0.016 0.000 0.749 223 L CB -0.725 41.327 42.059 -0.013 0.000 0.901 223 L HN 0.201 nan 8.230 nan 0.000 0.433 224 A N 0.016 122.842 122.820 0.009 0.000 3.216 224 A HA 0.503 4.823 4.320 -0.000 0.000 0.321 224 A C -2.487 175.109 177.584 0.021 0.000 1.042 224 A CA -1.078 50.971 52.037 0.021 0.000 0.838 224 A CB -0.168 18.840 19.000 0.014 0.000 1.136 224 A HN -0.031 nan 8.150 nan 0.000 0.483 225 P HA 0.143 nan 4.420 nan 0.000 0.264 225 P C 1.068 178.377 177.300 0.015 0.000 1.193 225 P CA 1.949 65.062 63.100 0.022 0.000 0.763 225 P CB 0.777 32.494 31.700 0.030 0.000 0.810 226 G N 2.846 111.653 108.800 0.011 0.000 2.168 226 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.257 226 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.257 226 G C 0.865 175.769 174.900 0.007 0.000 0.997 226 G CA 0.531 45.635 45.100 0.007 0.000 0.708 226 G HN 1.044 nan 8.290 nan 0.000 0.520 227 G N -1.733 107.072 108.800 0.009 0.000 2.162 227 G HA2 0.172 4.132 3.960 -0.000 0.000 0.260 227 G HA3 0.172 4.132 3.960 -0.000 0.000 0.260 227 G C 0.602 175.508 174.900 0.010 0.000 0.976 227 G CA 1.226 46.331 45.100 0.008 0.000 0.655 227 G HN 2.328 nan 8.290 nan 0.000 0.533 228 A N 0.908 123.736 122.820 0.014 0.000 2.294 228 A HA 0.754 5.074 4.320 -0.000 0.000 0.316 228 A C -1.552 176.050 177.584 0.030 0.000 1.359 228 A CA -1.260 50.788 52.037 0.018 0.000 0.956 228 A CB 0.825 19.832 19.000 0.012 0.000 1.155 228 A HN 0.177 nan 8.150 nan 0.000 0.544 229 P HA 0.311 nan 4.420 nan 0.000 0.269 229 P C 0.745 178.079 177.300 0.056 0.000 1.217 229 P CA 1.308 64.428 63.100 0.034 0.000 0.783 229 P CB 0.532 32.247 31.700 0.025 0.000 0.898 230 G N 0.312 109.146 108.800 0.057 0.000 2.545 230 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.279 230 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.279 230 G C -0.254 174.713 174.900 0.111 0.000 1.131 230 G CA -0.559 44.585 45.100 0.074 0.000 1.100 230 G HN 0.713 nan 8.290 nan 0.000 0.525 231 R N 0.772 121.300 120.500 0.047 0.000 2.294 231 R HA 0.527 4.867 4.340 -0.000 0.000 0.319 231 R C 0.590 176.663 176.300 -0.379 0.000 0.984 231 R CA -1.152 54.944 56.100 -0.006 0.000 0.861 231 R CB 0.536 30.866 30.300 0.050 0.000 1.104 231 R HN 0.425 nan 8.270 nan 0.000 0.451 232 L N 4.785 125.404 121.223 -1.006 0.000 2.745 232 L HA 0.020 4.360 4.340 -0.000 0.000 0.273 232 L C -0.923 175.606 176.870 -0.568 0.000 1.156 232 L CA 1.424 55.764 54.840 -0.833 0.000 0.982 232 L CB 0.011 41.462 42.059 -1.014 0.000 1.295 232 L HN 0.654 nan 8.230 nan 0.000 0.483 233 T N 3.768 118.082 114.554 -0.400 0.000 2.932 233 T HA 0.632 4.982 4.350 -0.000 0.000 0.289 233 T C -0.743 173.739 174.700 -0.364 0.000 1.039 233 T CA -0.486 61.386 62.100 -0.381 0.000 1.024 233 T CB 2.106 70.825 68.868 -0.248 0.000 1.090 233 T HN 0.456 nan 8.240 nan 0.000 0.496 234 V N 2.617 122.234 119.914 -0.494 0.000 2.447 234 V HA 0.677 4.796 4.120 -0.000 0.000 0.292 234 V C -1.600 174.317 176.094 -0.295 0.000 1.021 234 V CA -0.757 61.319 62.300 -0.374 0.000 0.850 234 V CB 0.074 31.548 31.823 -0.581 0.000 1.005 234 V HN 0.728 nan 8.190 nan 0.000 0.426 235 F N 3.183 123.037 119.950 -0.159 0.000 2.375 235 F HA 0.699 5.226 4.527 0.000 0.000 0.317 235 F C 1.040 176.804 175.800 -0.061 0.000 1.124 235 F CA -0.271 57.690 58.000 -0.065 0.000 1.050 235 F CB 1.623 40.608 39.000 -0.025 0.000 1.314 235 F HN 0.449 nan 8.300 nan 0.000 0.511 236 T N 0.084 114.775 114.554 0.227 0.000 2.855 236 T HA 0.194 4.544 4.350 -0.000 0.000 0.281 236 T C 0.789 175.576 174.700 0.145 0.000 1.007 236 T CA -0.424 61.772 62.100 0.160 0.000 1.009 236 T CB 1.469 70.450 68.868 0.189 0.000 0.983 236 T HN 0.665 nan 8.240 nan 0.000 0.455 237 E N 2.692 122.953 120.200 0.102 0.000 2.119 237 E HA -0.212 4.138 4.350 -0.000 0.000 0.221 237 E C 1.948 178.591 176.600 0.071 0.000 1.062 237 E CA 2.767 59.207 56.400 0.067 0.000 0.894 237 E CB -0.588 29.146 29.700 0.057 0.000 0.785 237 E HN 0.541 nan 8.360 nan 0.000 0.472 238 S N -0.035 115.716 115.700 0.085 0.000 2.368 238 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 238 S C 1.958 176.624 174.600 0.109 0.000 1.030 238 S CA 1.036 59.286 58.200 0.082 0.000 0.999 238 S CB -0.653 62.594 63.200 0.078 0.000 0.844 238 S HN 0.573 nan 8.310 nan 0.000 0.459 239 A N 1.938 124.849 122.820 0.152 0.000 1.859 239 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 239 A C 2.096 179.837 177.584 0.260 0.000 1.198 239 A CA 1.501 53.667 52.037 0.216 0.000 0.629 239 A CB -1.102 18.056 19.000 0.263 0.000 0.830 239 A HN 0.447 nan 8.150 nan 0.000 0.446 240 L N -0.910 120.455 121.223 0.236 0.000 2.064 240 L HA -0.327 4.013 4.340 -0.000 0.000 0.216 240 L C 2.939 179.840 176.870 0.051 0.000 1.077 240 L CA 1.773 56.642 54.840 0.048 0.000 0.766 240 L CB -0.434 41.556 42.059 -0.114 0.000 0.890 240 L HN 0.497 nan 8.230 nan 0.000 0.435 241 A N -0.920 121.934 122.820 0.056 0.000 1.898 241 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 241 A C 2.068 179.694 177.584 0.070 0.000 1.181 241 A CA 1.654 53.720 52.037 0.047 0.000 0.620 241 A CB -0.450 18.573 19.000 0.038 0.000 0.819 241 A HN 0.527 nan 8.150 nan 0.000 0.442 242 E N -0.466 119.789 120.200 0.092 0.000 2.031 242 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 242 E C 2.017 178.677 176.600 0.100 0.000 0.994 242 E CA 1.190 57.643 56.400 0.088 0.000 0.800 242 E CB -0.317 29.440 29.700 0.095 0.000 0.752 242 E HN 0.310 nan 8.360 nan 0.000 0.447 243 V N 1.632 121.637 119.914 0.151 0.000 2.277 243 V HA -0.382 3.738 4.120 -0.000 0.000 0.253 243 V C 2.384 178.538 176.094 0.101 0.000 1.067 243 V CA 2.057 64.455 62.300 0.163 0.000 1.047 243 V CB -0.830 31.176 31.823 0.306 0.000 0.649 243 V HN 0.392 nan 8.190 nan 0.000 0.447 244 A N -0.620 122.269 122.820 0.114 0.000 1.971 244 A HA -0.322 3.997 4.320 -0.000 0.000 0.222 244 A C 1.979 179.590 177.584 0.044 0.000 1.182 244 A CA 2.373 54.461 52.037 0.085 0.000 0.649 244 A CB -0.497 18.547 19.000 0.073 0.000 0.818 244 A HN 0.746 nan 8.150 nan 0.000 0.458 245 E N -0.909 119.315 120.200 0.041 0.000 2.479 245 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 245 E C 0.542 177.153 176.600 0.018 0.000 1.049 245 E CA -0.419 55.996 56.400 0.026 0.000 0.870 245 E CB 0.232 29.948 29.700 0.027 0.000 0.944 245 E HN 0.417 nan 8.360 nan 0.000 0.492 246 R N 0.000 120.510 120.500 0.017 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.104 56.100 0.007 0.000 0.921 246 R CB 0.000 30.306 30.300 0.011 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535