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 1bi1_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVDTTEMYLR TIYELEEEGV TPLRARIAER LEQSGPTVSQ TVARMERDGL DATA SEQUENCE VVVASDRSLQ MTPTGRTLAT AVMRKHRLAE RLLTDIIGLD INKVHDEAXR DATA SEQUENCE WEHVMSDEVE RRLVKVLKDV SRSPFGNPIP GLDELGVXXX XXXXPGTRVI DATA SEQUENCE DAATSMPRKV RIVQINEIFQ VETDQFTQLL DADIRVGSEV EIVDRXXHIT DATA SEQUENCE LSHNGKDVEL LDDLAHTIRI EE 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.831 176.870 -0.065 0.000 1.165 4 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 4 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 5 V N 2.278 122.110 119.914 -0.136 0.000 2.165 5 V HA 0.105 4.224 4.120 -0.002 0.000 0.233 5 V C 0.681 176.551 176.094 -0.374 0.000 1.424 5 V CA -0.134 61.929 62.300 -0.396 0.000 1.454 5 V CB -0.972 30.716 31.823 -0.225 0.000 1.497 5 V HN 0.844 nan 8.190 nan 0.000 0.494 6 D N 2.936 123.131 120.400 -0.342 0.000 2.351 6 D HA 0.090 4.729 4.640 -0.002 0.000 0.251 6 D C 1.600 177.819 176.300 -0.134 0.000 1.137 6 D CA 0.512 54.418 54.000 -0.157 0.000 0.879 6 D CB 2.067 42.840 40.800 -0.046 0.000 1.181 6 D HN 0.618 nan 8.370 nan 0.000 0.448 7 T N -0.423 114.093 114.554 -0.062 0.000 2.821 7 T HA -0.146 4.202 4.350 -0.002 0.000 0.267 7 T C 1.782 176.543 174.700 0.102 0.000 1.046 7 T CA 1.183 63.309 62.100 0.043 0.000 1.139 7 T CB -0.204 68.656 68.868 -0.013 0.000 0.871 7 T HN 0.272 nan 8.240 nan 0.000 0.454 8 T N 2.114 116.660 114.554 -0.013 0.000 2.684 8 T HA -0.118 4.230 4.350 -0.002 0.000 0.267 8 T C 1.906 176.685 174.700 0.130 0.000 1.036 8 T CA 1.800 63.904 62.100 0.008 0.000 1.148 8 T CB -0.392 68.463 68.868 -0.022 0.000 0.863 8 T HN 0.607 nan 8.240 nan 0.000 0.436 9 E N 0.515 120.797 120.200 0.138 0.000 2.077 9 E HA -0.119 4.229 4.350 -0.002 0.000 0.193 9 E C 2.189 178.944 176.600 0.257 0.000 0.989 9 E CA 1.003 57.521 56.400 0.196 0.000 0.800 9 E CB -0.251 29.611 29.700 0.269 0.000 0.746 9 E HN 0.465 nan 8.360 nan 0.000 0.452 10 M N -0.072 119.729 119.600 0.334 0.000 2.117 10 M HA -0.210 4.269 4.480 -0.002 0.000 0.262 10 M C 1.753 178.187 176.300 0.223 0.000 1.065 10 M CA 1.559 57.042 55.300 0.305 0.000 1.114 10 M CB -0.058 32.723 32.600 0.301 0.000 1.361 10 M HN 0.069 nan 8.290 nan 0.000 0.408 11 Y N 0.619 120.965 120.300 0.076 0.000 2.242 11 Y HA -0.146 4.403 4.550 -0.001 0.000 0.291 11 Y C 2.076 178.013 175.900 0.063 0.000 1.137 11 Y CA 1.560 59.695 58.100 0.058 0.000 1.181 11 Y CB -0.515 37.971 38.460 0.043 0.000 0.989 11 Y HN 0.230 nan 8.280 nan 0.000 0.527 12 L N -0.282 121.079 121.223 0.229 0.000 2.109 12 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 12 L C 2.363 179.315 176.870 0.137 0.000 1.086 12 L CA 1.596 56.532 54.840 0.160 0.000 0.760 12 L CB -0.384 41.753 42.059 0.130 0.000 0.910 12 L HN 0.198 nan 8.230 nan 0.000 0.437 13 R N -1.062 119.500 120.500 0.103 0.000 2.275 13 R HA -0.005 4.333 4.340 -0.002 0.000 0.199 13 R C 1.711 178.057 176.300 0.077 0.000 0.989 13 R CA 1.055 57.190 56.100 0.059 0.000 1.016 13 R CB -0.626 29.653 30.300 -0.035 0.000 0.918 13 R HN 0.007 nan 8.270 nan 0.000 0.473 14 T N 1.241 115.829 114.554 0.056 0.000 2.812 14 T HA 0.085 4.433 4.350 -0.002 0.000 0.264 14 T C 1.767 176.490 174.700 0.038 0.000 1.042 14 T CA 1.275 63.383 62.100 0.014 0.000 1.140 14 T CB -0.097 68.729 68.868 -0.069 0.000 0.870 14 T HN 0.144 nan 8.240 nan 0.000 0.445 15 I N 0.044 120.653 120.570 0.065 0.000 2.226 15 I HA -0.174 3.995 4.170 -0.002 0.000 0.245 15 I C 2.280 178.445 176.117 0.081 0.000 1.100 15 I CA 1.451 62.790 61.300 0.065 0.000 1.374 15 I CB -0.402 37.648 38.000 0.084 0.000 1.057 15 I HN 0.203 nan 8.210 nan 0.000 0.413 16 Y N 1.955 122.257 120.300 0.003 0.000 2.181 16 Y HA -0.265 4.283 4.550 -0.003 0.000 0.288 16 Y C 2.447 178.341 175.900 -0.011 0.000 1.146 16 Y CA 1.745 59.845 58.100 0.000 0.000 1.164 16 Y CB -0.208 38.254 38.460 0.003 0.000 0.982 16 Y HN 0.179 nan 8.280 nan 0.000 0.515 17 E N -0.016 120.310 120.200 0.211 0.000 2.031 17 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 17 E C 2.279 178.890 176.600 0.017 0.000 0.994 17 E CA 1.565 58.032 56.400 0.111 0.000 0.800 17 E CB -0.376 29.360 29.700 0.060 0.000 0.752 17 E HN 0.461 nan 8.360 nan 0.000 0.447 18 L N 1.132 122.356 121.223 0.003 0.000 1.989 18 L HA -0.253 4.085 4.340 -0.002 0.000 0.211 18 L C 2.449 179.292 176.870 -0.044 0.000 1.071 18 L CA 1.484 56.311 54.840 -0.022 0.000 0.749 18 L CB -0.550 41.498 42.059 -0.018 0.000 0.890 18 L HN 0.171 nan 8.230 nan 0.000 0.431 19 E N -0.157 120.001 120.200 -0.069 0.000 2.097 19 E HA -0.313 4.035 4.350 -0.002 0.000 0.196 19 E C 2.078 178.604 176.600 -0.122 0.000 1.000 19 E CA 1.529 57.865 56.400 -0.107 0.000 0.804 19 E CB -0.163 29.435 29.700 -0.170 0.000 0.740 19 E HN 0.476 nan 8.360 nan 0.000 0.454 20 E N 0.714 120.826 120.200 -0.146 0.000 2.153 20 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 20 E C 1.220 177.788 176.600 -0.052 0.000 0.988 20 E CA 0.974 57.307 56.400 -0.111 0.000 0.811 20 E CB 0.141 29.803 29.700 -0.062 0.000 0.746 20 E HN 0.269 nan 8.360 nan 0.000 0.466 21 E N -1.309 118.866 120.200 -0.041 0.000 2.479 21 E HA 0.102 4.451 4.350 -0.002 0.000 0.193 21 E C 0.768 177.347 176.600 -0.034 0.000 1.049 21 E CA 0.310 56.691 56.400 -0.031 0.000 0.870 21 E CB 0.683 30.366 29.700 -0.029 0.000 0.944 21 E HN 0.390 nan 8.360 nan 0.000 0.492 22 G N 1.101 109.876 108.800 -0.043 0.000 2.143 22 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.248 22 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.248 22 G C 0.223 175.103 174.900 -0.033 0.000 0.991 22 G CA 0.188 45.265 45.100 -0.038 0.000 0.689 22 G HN 0.169 nan 8.290 nan 0.000 0.522 23 V N 1.076 120.970 119.914 -0.033 0.000 2.481 23 V HA 0.509 4.628 4.120 -0.002 0.000 0.286 23 V C 1.095 177.173 176.094 -0.027 0.000 1.042 23 V CA -0.076 62.208 62.300 -0.027 0.000 0.928 23 V CB 1.607 33.415 31.823 -0.026 0.000 0.986 23 V HN 0.311 nan 8.190 nan 0.000 0.462 24 T N 7.712 122.253 114.554 -0.021 0.000 2.817 24 T HA 0.122 4.471 4.350 -0.002 0.000 0.295 24 T C -2.035 172.657 174.700 -0.014 0.000 0.958 24 T CA -0.371 61.719 62.100 -0.017 0.000 1.157 24 T CB 0.553 69.414 68.868 -0.012 0.000 0.898 24 T HN 0.575 nan 8.240 nan 0.000 0.536 25 P HA 0.161 nan 4.420 nan 0.000 0.241 25 P C -0.503 176.799 177.300 0.004 0.000 1.760 25 P CA -0.060 63.038 63.100 -0.004 0.000 1.081 25 P CB -0.265 31.436 31.700 0.001 0.000 1.975 26 L N 1.741 122.964 121.223 -0.001 0.000 2.399 26 L HA 0.325 4.664 4.340 -0.002 0.000 0.266 26 L C 2.281 179.155 176.870 0.007 0.000 1.114 26 L CA -0.880 53.962 54.840 0.004 0.000 0.804 26 L CB 0.716 42.775 42.059 0.000 0.000 1.146 26 L HN 0.070 nan 8.230 nan 0.000 0.451 27 R N 1.540 122.050 120.500 0.017 0.000 2.094 27 R HA -0.210 4.129 4.340 -0.002 0.000 0.239 27 R C 2.092 178.398 176.300 0.010 0.000 1.137 27 R CA 1.745 57.860 56.100 0.025 0.000 0.943 27 R CB -0.560 29.762 30.300 0.037 0.000 0.850 27 R HN 0.870 nan 8.270 nan 0.000 0.433 28 A N 1.205 124.029 122.820 0.006 0.000 1.940 28 A HA -0.173 4.145 4.320 -0.002 0.000 0.219 28 A C 2.088 179.665 177.584 -0.012 0.000 1.176 28 A CA 1.229 53.265 52.037 -0.000 0.000 0.631 28 A CB -0.380 18.620 19.000 0.000 0.000 0.814 28 A HN 0.168 nan 8.150 nan 0.000 0.446 29 R N -0.707 119.784 120.500 -0.015 0.000 2.075 29 R HA -0.041 4.298 4.340 -0.002 0.000 0.232 29 R C 1.988 178.263 176.300 -0.041 0.000 1.126 29 R CA 1.522 57.608 56.100 -0.025 0.000 0.963 29 R CB -0.579 29.708 30.300 -0.022 0.000 0.858 29 R HN 0.638 nan 8.270 nan 0.000 0.435 30 I N 0.461 121.002 120.570 -0.049 0.000 2.353 30 I HA -0.196 3.972 4.170 -0.002 0.000 0.248 30 I C 2.568 178.612 176.117 -0.122 0.000 1.119 30 I CA 1.083 62.322 61.300 -0.100 0.000 1.417 30 I CB -0.335 37.604 38.000 -0.102 0.000 1.078 30 I HN 0.082 nan 8.210 nan 0.000 0.421 31 A N 0.300 123.083 122.820 -0.063 0.000 1.902 31 A HA -0.263 4.055 4.320 -0.002 0.000 0.217 31 A C 2.307 179.865 177.584 -0.042 0.000 1.181 31 A CA 1.967 53.979 52.037 -0.041 0.000 0.623 31 A CB -0.618 18.380 19.000 -0.003 0.000 0.818 31 A HN 0.482 nan 8.150 nan 0.000 0.443 32 E N -0.553 119.626 120.200 -0.036 0.000 2.017 32 E HA -0.270 4.079 4.350 -0.002 0.000 0.193 32 E C 2.272 178.849 176.600 -0.038 0.000 0.997 32 E CA 1.481 57.864 56.400 -0.030 0.000 0.804 32 E CB -0.138 29.547 29.700 -0.025 0.000 0.757 32 E HN 0.423 nan 8.360 nan 0.000 0.448 33 R N 0.103 120.573 120.500 -0.051 0.000 2.091 33 R HA -0.130 4.208 4.340 -0.002 0.000 0.238 33 R C 1.936 178.203 176.300 -0.055 0.000 1.136 33 R CA 1.257 57.326 56.100 -0.051 0.000 0.959 33 R CB -0.482 29.782 30.300 -0.059 0.000 0.856 33 R HN 0.234 nan 8.270 nan 0.000 0.437 34 L N 1.521 122.688 121.223 -0.093 0.000 2.599 34 L HA 0.114 4.452 4.340 -0.002 0.000 0.230 34 L C 0.041 176.885 176.870 -0.043 0.000 1.141 34 L CA 0.927 55.707 54.840 -0.100 0.000 0.877 34 L CB -0.413 41.501 42.059 -0.241 0.000 1.009 34 L HN 0.299 nan 8.230 nan 0.000 0.447 35 E N -0.246 119.937 120.200 -0.028 0.000 2.440 35 E HA -0.239 4.110 4.350 -0.002 0.000 0.246 35 E C 0.009 176.613 176.600 0.006 0.000 1.165 35 E CA 0.530 56.926 56.400 -0.006 0.000 0.726 35 E CB -1.262 28.441 29.700 0.004 0.000 1.271 35 E HN 0.557 nan 8.360 nan 0.000 0.397 36 Q N -0.226 119.576 119.800 0.003 0.000 2.297 36 Q HA 0.474 4.812 4.340 -0.002 0.000 0.268 36 Q C 0.455 176.474 176.000 0.031 0.000 1.045 36 Q CA -0.392 55.432 55.803 0.035 0.000 0.861 36 Q CB 1.967 30.747 28.738 0.070 0.000 1.344 36 Q HN 0.220 nan 8.270 nan 0.000 0.452 37 S N -0.817 114.908 115.700 0.041 0.000 2.632 37 S HA 0.306 4.774 4.470 -0.002 0.000 0.267 37 S C 1.197 175.822 174.600 0.042 0.000 1.276 37 S CA -0.112 58.108 58.200 0.033 0.000 0.998 37 S CB 1.038 64.256 63.200 0.029 0.000 0.953 37 S HN 0.785 nan 8.310 nan 0.000 0.547 38 G N 1.311 110.130 108.800 0.032 0.000 2.446 38 G HA2 -0.101 3.857 3.960 -0.002 0.000 0.217 38 G HA3 -0.101 3.857 3.960 -0.002 0.000 0.217 38 G C -1.055 173.872 174.900 0.044 0.000 1.168 38 G CA 0.789 45.910 45.100 0.036 0.000 0.771 38 G HN 0.651 nan 8.290 nan 0.000 0.551 39 P HA -0.043 nan 4.420 nan 0.000 0.215 39 P C 2.148 179.474 177.300 0.042 0.000 1.157 39 P CA 1.791 64.910 63.100 0.033 0.000 0.868 39 P CB -0.246 31.469 31.700 0.024 0.000 0.788 40 T N -0.630 113.956 114.554 0.053 0.000 2.684 40 T HA -0.127 4.222 4.350 -0.002 0.000 0.267 40 T C 1.847 176.609 174.700 0.105 0.000 1.036 40 T CA 1.353 63.493 62.100 0.068 0.000 1.148 40 T CB -1.108 67.810 68.868 0.083 0.000 0.863 40 T HN -0.131 nan 8.240 nan 0.000 0.436 41 V N 1.098 121.103 119.914 0.151 0.000 2.287 41 V HA -0.196 3.923 4.120 -0.002 0.000 0.248 41 V C 2.720 178.902 176.094 0.146 0.000 1.053 41 V CA 2.080 64.525 62.300 0.241 0.000 1.027 41 V CB -0.869 31.064 31.823 0.185 0.000 0.646 41 V HN 0.492 nan 8.190 nan 0.000 0.447 42 S N -1.049 114.701 115.700 0.083 0.000 2.359 42 S HA -0.332 4.137 4.470 -0.002 0.000 0.224 42 S C 2.126 176.740 174.600 0.023 0.000 1.035 42 S CA 2.304 60.533 58.200 0.049 0.000 1.018 42 S CB -0.378 62.843 63.200 0.035 0.000 0.876 42 S HN 0.702 nan 8.310 nan 0.000 0.448 43 Q N -0.356 119.452 119.800 0.013 0.000 2.096 43 Q HA -0.137 4.202 4.340 -0.002 0.000 0.204 43 Q C 1.886 177.854 176.000 -0.052 0.000 0.982 43 Q CA 2.015 57.810 55.803 -0.014 0.000 0.850 43 Q CB -0.504 28.227 28.738 -0.012 0.000 0.901 43 Q HN 0.570 nan 8.270 nan 0.000 0.422 44 T N 0.378 114.879 114.554 -0.089 0.000 2.857 44 T HA -0.054 4.295 4.350 -0.002 0.000 0.266 44 T C 1.927 176.515 174.700 -0.186 0.000 1.048 44 T CA 1.103 63.062 62.100 -0.234 0.000 1.139 44 T CB -0.113 68.422 68.868 -0.555 0.000 0.874 44 T HN 0.096 nan 8.240 nan 0.000 0.455 45 V N 1.872 121.748 119.914 -0.064 0.000 2.295 45 V HA -0.173 3.946 4.120 -0.002 0.000 0.246 45 V C 2.909 178.994 176.094 -0.015 0.000 1.049 45 V CA 1.764 64.064 62.300 -0.001 0.000 1.024 45 V CB -1.166 30.693 31.823 0.060 0.000 0.648 45 V HN 0.521 nan 8.190 nan 0.000 0.447 46 A N -0.229 122.582 122.820 -0.015 0.000 1.978 46 A HA -0.284 4.034 4.320 -0.002 0.000 0.220 46 A C 2.377 179.945 177.584 -0.027 0.000 1.170 46 A CA 2.214 54.243 52.037 -0.014 0.000 0.636 46 A CB -0.564 18.430 19.000 -0.011 0.000 0.810 46 A HN 0.535 nan 8.150 nan 0.000 0.448 47 R N -0.833 119.638 120.500 -0.049 0.000 2.062 47 R HA -0.000 4.338 4.340 -0.002 0.000 0.229 47 R C 2.120 178.390 176.300 -0.050 0.000 1.128 47 R CA 1.616 57.682 56.100 -0.057 0.000 0.960 47 R CB -0.308 29.939 30.300 -0.088 0.000 0.855 47 R HN 0.520 nan 8.270 nan 0.000 0.432 48 M N 0.285 119.850 119.600 -0.059 0.000 2.279 48 M HA -0.142 4.337 4.480 -0.002 0.000 0.264 48 M C 1.811 178.104 176.300 -0.011 0.000 1.062 48 M CA 1.543 56.823 55.300 -0.035 0.000 1.099 48 M CB -0.147 32.437 32.600 -0.027 0.000 1.394 48 M HN 0.263 nan 8.290 nan 0.000 0.426 49 E N 0.341 120.535 120.200 -0.009 0.000 2.072 49 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 49 E C 2.079 178.677 176.600 -0.004 0.000 0.985 49 E CA 0.940 57.339 56.400 -0.001 0.000 0.801 49 E CB 0.013 29.714 29.700 0.001 0.000 0.750 49 E HN 0.495 nan 8.360 nan 0.000 0.452 50 R N 0.743 121.237 120.500 -0.010 0.000 2.127 50 R HA -0.138 4.200 4.340 -0.002 0.000 0.238 50 R C 1.393 177.688 176.300 -0.008 0.000 1.134 50 R CA 1.508 57.602 56.100 -0.010 0.000 0.975 50 R CB -0.133 30.159 30.300 -0.014 0.000 0.865 50 R HN 0.121 nan 8.270 nan 0.000 0.447 51 D N -0.847 119.547 120.400 -0.010 0.000 2.363 51 D HA 0.065 4.704 4.640 -0.002 0.000 0.220 51 D C 0.716 177.016 176.300 0.000 0.000 0.994 51 D CA 0.857 54.853 54.000 -0.007 0.000 0.890 51 D CB 0.394 41.188 40.800 -0.011 0.000 0.906 51 D HN 0.403 nan 8.370 nan 0.000 0.530 52 G N 0.468 109.269 108.800 0.002 0.000 2.221 52 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.265 52 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.265 52 G C 0.742 175.650 174.900 0.013 0.000 1.041 52 G CA 0.304 45.408 45.100 0.007 0.000 0.807 52 G HN 0.395 nan 8.290 nan 0.000 0.502 53 L N -1.757 119.475 121.223 0.015 0.000 2.515 53 L HA 0.551 4.889 4.340 -0.002 0.000 0.223 53 L C 1.030 177.919 176.870 0.033 0.000 1.079 53 L CA 0.273 55.128 54.840 0.025 0.000 0.857 53 L CB 0.726 42.800 42.059 0.025 0.000 1.050 53 L HN 0.259 nan 8.230 nan 0.000 0.476 54 V N -0.530 119.401 119.914 0.028 0.000 3.147 54 V HA 0.547 4.666 4.120 -0.002 0.000 0.306 54 V C -1.562 174.547 176.094 0.025 0.000 1.209 54 V CA -0.627 61.693 62.300 0.034 0.000 1.023 54 V CB 3.191 35.042 31.823 0.048 0.000 1.059 54 V HN -0.312 nan 8.190 nan 0.000 0.435 55 V N 4.676 124.605 119.914 0.025 0.000 2.638 55 V HA 0.495 4.613 4.120 -0.002 0.000 0.306 55 V C -0.563 175.544 176.094 0.021 0.000 1.052 55 V CA -0.561 61.750 62.300 0.019 0.000 0.885 55 V CB 2.374 34.206 31.823 0.015 0.000 0.999 55 V HN 0.675 nan 8.190 nan 0.000 0.424 56 V N 5.363 125.289 119.914 0.019 0.000 2.353 56 V HA 0.532 4.650 4.120 -0.002 0.000 0.264 56 V C 0.829 176.931 176.094 0.014 0.000 1.049 56 V CA -0.249 62.063 62.300 0.019 0.000 0.896 56 V CB 0.966 32.801 31.823 0.020 0.000 1.025 56 V HN 0.999 nan 8.190 nan 0.000 0.475 57 A N 4.426 127.254 122.820 0.013 0.000 2.386 57 A HA 0.364 4.682 4.320 -0.002 0.000 0.246 57 A C 1.702 179.291 177.584 0.008 0.000 1.089 57 A CA 0.383 52.426 52.037 0.009 0.000 0.790 57 A CB 0.210 19.214 19.000 0.007 0.000 1.042 57 A HN 1.085 nan 8.150 nan 0.000 0.497 58 S N -0.035 115.669 115.700 0.006 0.000 2.370 58 S HA -0.241 4.228 4.470 -0.002 0.000 0.226 58 S C 1.367 175.970 174.600 0.005 0.000 1.033 58 S CA 1.761 59.964 58.200 0.005 0.000 1.011 58 S CB -0.564 62.638 63.200 0.004 0.000 0.852 58 S HN 0.857 nan 8.310 nan 0.000 0.457 59 D N 2.029 122.432 120.400 0.004 0.000 2.311 59 D HA -0.151 4.487 4.640 -0.002 0.000 0.212 59 D C 1.515 177.818 176.300 0.004 0.000 0.972 59 D CA 1.868 55.870 54.000 0.003 0.000 0.887 59 D CB -0.599 40.202 40.800 0.002 0.000 0.915 59 D HN 0.731 nan 8.370 nan 0.000 0.497 60 R N -1.065 119.439 120.500 0.007 0.000 3.919 60 R HA -0.146 4.192 4.340 -0.002 0.000 0.412 60 R C 0.742 177.049 176.300 0.011 0.000 1.102 60 R CA 1.297 57.403 56.100 0.010 0.000 1.082 60 R CB -3.552 26.753 30.300 0.008 0.000 1.671 60 R HN 0.704 nan 8.270 nan 0.000 0.540 61 S N -0.230 115.476 115.700 0.010 0.000 2.617 61 S HA 0.821 5.289 4.470 -0.002 0.000 0.283 61 S C 0.060 174.670 174.600 0.016 0.000 1.189 61 S CA -0.804 57.403 58.200 0.010 0.000 1.036 61 S CB 1.805 65.007 63.200 0.004 0.000 1.014 61 S HN 0.700 nan 8.310 nan 0.000 0.522 62 L N 2.515 123.751 121.223 0.022 0.000 2.295 62 L HA 0.351 4.689 4.340 -0.002 0.000 0.288 62 L C 0.352 177.238 176.870 0.027 0.000 1.079 62 L CA 0.489 55.348 54.840 0.031 0.000 0.830 62 L CB 0.233 42.321 42.059 0.049 0.000 1.200 62 L HN 0.734 nan 8.230 nan 0.000 0.438 63 Q N 4.257 124.071 119.800 0.024 0.000 2.360 63 Q HA 0.405 4.744 4.340 -0.002 0.000 0.254 63 Q C -0.396 175.621 176.000 0.028 0.000 0.975 63 Q CA -0.252 55.563 55.803 0.020 0.000 0.912 63 Q CB 1.428 30.175 28.738 0.014 0.000 1.212 63 Q HN 0.533 nan 8.270 nan 0.000 0.452 64 M N 2.288 121.909 119.600 0.034 0.000 2.228 64 M HA 0.077 4.555 4.480 -0.002 0.000 0.351 64 M C 0.712 177.034 176.300 0.036 0.000 1.233 64 M CA 0.032 55.359 55.300 0.045 0.000 1.129 64 M CB 0.569 33.207 32.600 0.063 0.000 1.604 64 M HN 0.618 nan 8.290 nan 0.000 0.457 65 T N 0.549 115.124 114.554 0.035 0.000 2.766 65 T HA 0.216 4.564 4.350 -0.002 0.000 0.295 65 T C -2.072 172.647 174.700 0.033 0.000 1.024 65 T CA -1.472 60.644 62.100 0.028 0.000 1.018 65 T CB 0.381 69.264 68.868 0.024 0.000 1.002 65 T HN 0.388 nan 8.240 nan 0.000 0.532 66 P HA -0.130 nan 4.420 nan 0.000 0.215 66 P C 1.968 179.289 177.300 0.035 0.000 1.157 66 P CA 1.889 65.007 63.100 0.031 0.000 0.874 66 P CB -0.323 31.391 31.700 0.023 0.000 0.790 67 T N -3.831 110.740 114.554 0.029 0.000 2.777 67 T HA -0.071 4.278 4.350 -0.002 0.000 0.266 67 T C 2.167 176.889 174.700 0.037 0.000 1.040 67 T CA 1.455 63.572 62.100 0.029 0.000 1.141 67 T CB -1.714 67.167 68.868 0.022 0.000 0.868 67 T HN 0.081 nan 8.240 nan 0.000 0.444 68 G N 1.364 110.188 108.800 0.041 0.000 2.422 68 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.218 68 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.218 68 G C 1.744 176.687 174.900 0.071 0.000 1.146 68 G CA 0.704 45.836 45.100 0.052 0.000 0.769 68 G HN 0.581 nan 8.290 nan 0.000 0.547 69 R N -0.251 120.294 120.500 0.075 0.000 2.115 69 R HA -0.026 4.313 4.340 -0.002 0.000 0.230 69 R C 2.448 178.810 176.300 0.104 0.000 1.111 69 R CA 1.657 57.822 56.100 0.109 0.000 0.976 69 R CB -0.382 29.975 30.300 0.095 0.000 0.870 69 R HN 0.288 nan 8.270 nan 0.000 0.445 70 T N 1.456 116.051 114.554 0.068 0.000 2.821 70 T HA -0.118 4.230 4.350 -0.002 0.000 0.267 70 T C 1.558 176.280 174.700 0.036 0.000 1.046 70 T CA 1.124 63.255 62.100 0.051 0.000 1.139 70 T CB -0.132 68.758 68.868 0.038 0.000 0.871 70 T HN 0.140 nan 8.240 nan 0.000 0.454 71 L N 1.594 122.840 121.223 0.039 0.000 2.044 71 L HA 0.221 4.559 4.340 -0.002 0.000 0.205 71 L C 2.643 179.525 176.870 0.021 0.000 1.075 71 L CA 1.836 56.695 54.840 0.031 0.000 0.747 71 L CB -1.238 40.845 42.059 0.040 0.000 0.903 71 L HN 0.200 nan 8.230 nan 0.000 0.435 72 A N -1.235 121.610 122.820 0.042 0.000 1.927 72 A HA -0.278 4.041 4.320 -0.002 0.000 0.220 72 A C 2.259 179.756 177.584 -0.145 0.000 1.185 72 A CA 2.658 54.707 52.037 0.019 0.000 0.639 72 A CB -1.364 17.719 19.000 0.138 0.000 0.820 72 A HN 0.554 nan 8.150 nan 0.000 0.451 73 T N 0.091 114.577 114.554 -0.112 0.000 2.777 73 T HA 0.039 4.387 4.350 -0.002 0.000 0.266 73 T C 2.235 176.834 174.700 -0.167 0.000 1.040 73 T CA 1.537 63.504 62.100 -0.222 0.000 1.141 73 T CB -0.473 68.390 68.868 -0.009 0.000 0.868 73 T HN 0.630 nan 8.240 nan 0.000 0.444 74 A N 1.093 123.869 122.820 -0.073 0.000 1.902 74 A HA -0.047 4.272 4.320 -0.002 0.000 0.217 74 A C 2.589 180.144 177.584 -0.049 0.000 1.181 74 A CA 1.354 53.366 52.037 -0.041 0.000 0.623 74 A CB -1.039 17.955 19.000 -0.010 0.000 0.818 74 A HN 0.350 nan 8.150 nan 0.000 0.443 75 V N -0.691 119.189 119.914 -0.057 0.000 2.343 75 V HA -0.283 3.836 4.120 -0.002 0.000 0.247 75 V C 2.563 178.613 176.094 -0.075 0.000 1.051 75 V CA 2.335 64.607 62.300 -0.047 0.000 1.036 75 V CB -0.663 31.145 31.823 -0.024 0.000 0.654 75 V HN 0.636 nan 8.190 nan 0.000 0.451 76 M N 0.018 119.509 119.600 -0.183 0.000 2.117 76 M HA -0.120 4.359 4.480 -0.002 0.000 0.262 76 M C 2.195 178.441 176.300 -0.089 0.000 1.065 76 M CA 1.769 56.934 55.300 -0.224 0.000 1.114 76 M CB -0.722 31.532 32.600 -0.578 0.000 1.361 76 M HN 0.170 nan 8.290 nan 0.000 0.408 77 R N -0.172 120.273 120.500 -0.092 0.000 2.070 77 R HA -0.186 4.153 4.340 -0.002 0.000 0.233 77 R C 2.108 178.414 176.300 0.010 0.000 1.137 77 R CA 2.013 58.095 56.100 -0.030 0.000 0.945 77 R CB -0.173 30.109 30.300 -0.031 0.000 0.845 77 R HN 0.359 nan 8.270 nan 0.000 0.430 78 K N -1.111 119.296 120.400 0.011 0.000 2.032 78 K HA -0.245 4.074 4.320 -0.002 0.000 0.209 78 K C 2.124 178.754 176.600 0.049 0.000 1.048 78 K CA 2.017 58.321 56.287 0.028 0.000 0.927 78 K CB -0.417 32.094 32.500 0.020 0.000 0.712 78 K HN 0.385 nan 8.250 nan 0.000 0.441 79 H N 0.796 119.839 119.070 -0.045 0.000 2.319 79 H HA -0.062 4.492 4.556 -0.003 0.000 0.299 79 H C 2.020 177.336 175.328 -0.019 0.000 1.092 79 H CA 1.837 57.858 56.048 -0.045 0.000 1.302 79 H CB 0.261 29.982 29.762 -0.069 0.000 1.373 79 H HN 0.053 nan 8.280 nan 0.000 0.497 80 R N -0.549 120.061 120.500 0.182 0.000 2.090 80 R HA -0.074 4.264 4.340 -0.002 0.000 0.228 80 R C 2.066 178.380 176.300 0.023 0.000 1.110 80 R CA 0.879 57.052 56.100 0.120 0.000 0.973 80 R CB -0.052 30.308 30.300 0.101 0.000 0.869 80 R HN 0.265 nan 8.270 nan 0.000 0.440 81 L N 0.556 121.789 121.223 0.016 0.000 2.093 81 L HA -0.055 4.284 4.340 -0.002 0.000 0.208 81 L C 2.392 179.254 176.870 -0.014 0.000 1.085 81 L CA 1.685 56.527 54.840 0.002 0.000 0.755 81 L CB -1.194 40.874 42.059 0.016 0.000 0.904 81 L HN 0.137 nan 8.230 nan 0.000 0.435 82 A N -0.890 121.919 122.820 -0.018 0.000 1.902 82 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 82 A C 2.229 179.709 177.584 -0.173 0.000 1.181 82 A CA 1.619 53.630 52.037 -0.043 0.000 0.623 82 A CB -0.450 18.538 19.000 -0.020 0.000 0.818 82 A HN 0.487 nan 8.150 nan 0.000 0.443 83 E N -0.732 119.361 120.200 -0.178 0.000 2.077 83 E HA -0.184 4.164 4.350 -0.002 0.000 0.193 83 E C 2.386 178.878 176.600 -0.179 0.000 0.989 83 E CA 0.894 57.181 56.400 -0.188 0.000 0.800 83 E CB -0.134 29.503 29.700 -0.105 0.000 0.746 83 E HN 0.372 nan 8.360 nan 0.000 0.452 84 R N 0.461 120.885 120.500 -0.126 0.000 2.073 84 R HA -0.151 4.188 4.340 -0.002 0.000 0.234 84 R C 2.506 178.751 176.300 -0.092 0.000 1.134 84 R CA 0.765 56.802 56.100 -0.106 0.000 0.952 84 R CB -0.801 29.460 30.300 -0.065 0.000 0.850 84 R HN 0.193 nan 8.270 nan 0.000 0.433 85 L N 1.352 122.531 121.223 -0.074 0.000 1.989 85 L HA -0.161 4.178 4.340 -0.002 0.000 0.211 85 L C 2.214 179.030 176.870 -0.091 0.000 1.071 85 L CA 1.669 56.480 54.840 -0.048 0.000 0.749 85 L CB -0.689 41.375 42.059 0.009 0.000 0.890 85 L HN 0.096 nan 8.230 nan 0.000 0.431 86 L N -0.880 120.238 121.223 -0.175 0.000 2.042 86 L HA -0.214 4.124 4.340 -0.002 0.000 0.210 86 L C 2.513 179.293 176.870 -0.151 0.000 1.076 86 L CA 1.918 56.625 54.840 -0.222 0.000 0.749 86 L CB -1.146 40.697 42.059 -0.359 0.000 0.893 86 L HN 0.581 nan 8.230 nan 0.000 0.432 87 T N -4.240 110.226 114.554 -0.146 0.000 2.814 87 T HA -0.086 4.263 4.350 -0.002 0.000 0.254 87 T C 1.511 176.159 174.700 -0.088 0.000 1.037 87 T CA 0.953 62.980 62.100 -0.122 0.000 1.143 87 T CB -0.338 68.432 68.868 -0.163 0.000 0.866 87 T HN 0.126 nan 8.240 nan 0.000 0.431 88 D N 1.081 121.431 120.400 -0.083 0.000 2.144 88 D HA 0.128 4.766 4.640 -0.002 0.000 0.200 88 D C 2.004 178.281 176.300 -0.040 0.000 0.978 88 D CA 0.896 54.861 54.000 -0.057 0.000 0.833 88 D CB -0.034 40.735 40.800 -0.052 0.000 0.961 88 D HN 0.488 nan 8.370 nan 0.000 0.470 89 I N -0.567 119.981 120.570 -0.036 0.000 3.366 89 I HA 0.062 4.230 4.170 -0.002 0.000 0.267 89 I C 2.054 178.162 176.117 -0.014 0.000 1.149 89 I CA 0.064 61.353 61.300 -0.019 0.000 1.436 89 I CB 0.363 38.360 38.000 -0.005 0.000 1.379 89 I HN -0.175 nan 8.210 nan 0.000 0.460 90 I N 1.083 121.641 120.570 -0.020 0.000 2.353 90 I HA -0.064 4.104 4.170 -0.002 0.000 0.248 90 I C 1.471 177.573 176.117 -0.024 0.000 1.119 90 I CA 1.192 62.484 61.300 -0.013 0.000 1.417 90 I CB -0.509 37.482 38.000 -0.015 0.000 1.078 90 I HN 0.499 nan 8.210 nan 0.000 0.421 91 G N 1.994 110.769 108.800 -0.042 0.000 2.182 91 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.248 91 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.248 91 G C -0.013 174.863 174.900 -0.041 0.000 1.042 91 G CA -0.077 44.999 45.100 -0.039 0.000 0.775 91 G HN 0.245 nan 8.290 nan 0.000 0.501 92 L N 0.812 121.997 121.223 -0.062 0.000 2.456 92 L HA 0.534 4.873 4.340 -0.002 0.000 0.272 92 L C 0.737 177.583 176.870 -0.039 0.000 1.189 92 L CA -0.371 54.433 54.840 -0.060 0.000 0.846 92 L CB 0.694 42.687 42.059 -0.109 0.000 1.111 92 L HN 0.320 nan 8.230 nan 0.000 0.475 93 D N 3.464 123.852 120.400 -0.019 0.000 2.658 93 D HA -0.185 4.453 4.640 -0.002 0.000 0.230 93 D C 1.232 177.542 176.300 0.018 0.000 1.118 93 D CA 0.367 54.367 54.000 -0.000 0.000 0.848 93 D CB 0.423 41.227 40.800 0.005 0.000 1.160 93 D HN 0.598 nan 8.370 nan 0.000 0.497 94 I N 4.178 124.768 120.570 0.035 0.000 2.315 94 I HA -0.274 3.894 4.170 -0.002 0.000 0.251 94 I C 1.586 177.794 176.117 0.152 0.000 1.125 94 I CA 1.334 62.689 61.300 0.092 0.000 1.392 94 I CB -0.360 37.694 38.000 0.090 0.000 1.065 94 I HN 0.476 nan 8.210 nan 0.000 0.424 95 N N 0.306 119.057 118.700 0.085 0.000 2.459 95 N HA -0.097 4.641 4.740 -0.002 0.000 0.181 95 N C 1.358 176.902 175.510 0.057 0.000 1.046 95 N CA 0.717 53.805 53.050 0.063 0.000 0.904 95 N CB -0.012 38.493 38.487 0.032 0.000 0.964 95 N HN 0.435 nan 8.380 nan 0.000 0.444 96 K N 0.412 120.842 120.400 0.050 0.000 2.354 96 K HA 0.177 4.496 4.320 -0.002 0.000 0.194 96 K C 1.872 178.482 176.600 0.017 0.000 1.038 96 K CA 0.003 56.305 56.287 0.025 0.000 1.052 96 K CB 0.245 32.743 32.500 -0.002 0.000 0.861 96 K HN -0.069 nan 8.250 nan 0.000 0.535 97 V N 1.141 121.098 119.914 0.071 0.000 2.282 97 V HA -0.306 3.812 4.120 -0.002 0.000 0.249 97 V C 2.379 178.528 176.094 0.093 0.000 1.057 97 V CA 2.256 64.590 62.300 0.057 0.000 1.032 97 V CB -0.587 31.311 31.823 0.124 0.000 0.645 97 V HN 0.380 nan 8.190 nan 0.000 0.447 98 H N 0.515 119.677 119.070 0.153 0.000 2.293 98 H HA -0.179 4.376 4.556 -0.002 0.000 0.300 98 H C 2.022 177.369 175.328 0.032 0.000 1.082 98 H CA 2.444 58.562 56.048 0.117 0.000 1.308 98 H CB -0.303 29.412 29.762 -0.079 0.000 1.375 98 H HN 0.476 nan 8.280 nan 0.000 0.495 99 D N -0.635 119.732 120.400 -0.055 0.000 2.178 99 D HA -0.113 4.526 4.640 -0.002 0.000 0.201 99 D C 2.135 178.362 176.300 -0.121 0.000 0.980 99 D CA 1.297 55.245 54.000 -0.087 0.000 0.842 99 D CB -0.060 40.750 40.800 0.017 0.000 0.948 99 D HN 0.497 nan 8.370 nan 0.000 0.472 100 E N 0.607 120.707 120.200 -0.168 0.000 2.072 100 E HA 0.001 4.350 4.350 -0.002 0.000 0.191 100 E C 0.777 177.122 176.600 -0.426 0.000 0.985 100 E CA 0.691 56.929 56.400 -0.269 0.000 0.801 100 E CB -0.114 29.345 29.700 -0.402 0.000 0.750 100 E HN 0.229 nan 8.360 nan 0.000 0.452 104 W N 3.720 124.962 121.300 -0.096 0.000 2.465 104 W HA -0.032 4.627 4.660 -0.003 0.000 0.268 104 W C 1.985 178.434 176.519 -0.115 0.000 1.242 104 W CA 1.498 58.788 57.345 -0.093 0.000 1.248 104 W CB -0.286 29.106 29.460 -0.114 0.000 1.118 104 W HN 0.343 nan 8.180 nan 0.000 0.587 105 E N -0.814 119.391 120.200 0.008 0.000 2.268 105 E HA -0.213 4.136 4.350 -0.002 0.000 0.195 105 E C 1.309 177.839 176.600 -0.117 0.000 0.995 105 E CA 1.443 57.786 56.400 -0.094 0.000 0.836 105 E CB -0.708 28.902 29.700 -0.149 0.000 0.763 105 E HN 0.333 nan 8.360 nan 0.000 0.491 106 H N 0.377 119.491 119.070 0.073 0.000 2.551 106 H HA 0.084 4.639 4.556 -0.000 0.000 0.266 106 H C 1.962 177.294 175.328 0.006 0.000 0.964 106 H CA 1.228 57.299 56.048 0.040 0.000 1.180 106 H CB 1.109 30.895 29.762 0.040 0.000 1.408 106 H HN 0.329 nan 8.280 nan 0.000 0.563 107 V N -2.842 117.120 119.914 0.080 0.000 3.604 107 V HA 0.238 4.356 4.120 -0.002 0.000 0.277 107 V C 0.878 176.950 176.094 -0.037 0.000 1.399 107 V CA -0.219 62.078 62.300 -0.005 0.000 1.034 107 V CB 0.291 32.063 31.823 -0.085 0.000 0.824 107 V HN 0.034 nan 8.190 nan 0.000 0.439 108 M N 3.437 123.030 119.600 -0.013 0.000 2.162 108 M HA 0.446 4.924 4.480 -0.002 0.000 0.356 108 M C 0.504 176.804 176.300 0.000 0.000 1.303 108 M CA 0.113 55.408 55.300 -0.010 0.000 1.116 108 M CB 1.121 33.740 32.600 0.033 0.000 1.632 108 M HN 0.623 nan 8.290 nan 0.000 0.469 109 S N 2.940 118.634 115.700 -0.009 0.000 2.632 109 S HA 0.208 4.676 4.470 -0.002 0.000 0.267 109 S C 0.415 175.016 174.600 0.002 0.000 1.276 109 S CA -0.661 57.537 58.200 -0.004 0.000 0.998 109 S CB 0.929 64.122 63.200 -0.012 0.000 0.953 109 S HN 0.758 nan 8.310 nan 0.000 0.547 110 D N 1.114 121.515 120.400 0.002 0.000 2.144 110 D HA -0.066 4.573 4.640 -0.002 0.000 0.199 110 D C 1.777 178.079 176.300 0.002 0.000 0.984 110 D CA 1.560 55.562 54.000 0.003 0.000 0.834 110 D CB -0.447 40.354 40.800 0.002 0.000 0.955 110 D HN 0.749 nan 8.370 nan 0.000 0.465 111 E N 0.178 120.377 120.200 -0.001 0.000 2.085 111 E HA -0.116 4.232 4.350 -0.002 0.000 0.194 111 E C 2.237 178.837 176.600 0.000 0.000 0.994 111 E CA 0.488 56.887 56.400 -0.002 0.000 0.801 111 E CB -0.254 29.443 29.700 -0.005 0.000 0.743 111 E HN 0.096 nan 8.360 nan 0.000 0.453 112 V N 1.200 121.114 119.914 0.000 0.000 2.427 112 V HA -0.225 3.893 4.120 -0.002 0.000 0.248 112 V C 1.982 178.084 176.094 0.013 0.000 1.051 112 V CA 1.765 64.068 62.300 0.005 0.000 1.048 112 V CB -0.420 31.405 31.823 0.002 0.000 0.666 112 V HN 0.267 nan 8.190 nan 0.000 0.456 113 E N 0.015 120.223 120.200 0.013 0.000 2.085 113 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 113 E C 2.444 179.050 176.600 0.011 0.000 0.994 113 E CA 1.274 57.682 56.400 0.015 0.000 0.801 113 E CB -0.215 29.493 29.700 0.012 0.000 0.743 113 E HN 0.551 nan 8.360 nan 0.000 0.453 114 R N 0.410 120.915 120.500 0.007 0.000 2.096 114 R HA -0.053 4.286 4.340 -0.002 0.000 0.235 114 R C 2.391 178.694 176.300 0.006 0.000 1.127 114 R CA 0.817 56.921 56.100 0.006 0.000 0.968 114 R CB -0.089 30.213 30.300 0.004 0.000 0.861 114 R HN 0.018 nan 8.270 nan 0.000 0.440 115 R N 0.796 121.300 120.500 0.007 0.000 2.092 115 R HA -0.045 4.294 4.340 -0.002 0.000 0.231 115 R C 2.298 178.604 176.300 0.009 0.000 1.119 115 R CA 1.033 57.137 56.100 0.007 0.000 0.970 115 R CB -0.636 29.668 30.300 0.007 0.000 0.864 115 R HN 0.288 nan 8.270 nan 0.000 0.440 116 L N 0.211 121.442 121.223 0.012 0.000 2.046 116 L HA -0.141 4.197 4.340 -0.002 0.000 0.208 116 L C 2.415 179.289 176.870 0.007 0.000 1.077 116 L CA 0.894 55.742 54.840 0.013 0.000 0.747 116 L CB -0.488 41.583 42.059 0.020 0.000 0.896 116 L HN -0.075 nan 8.230 nan 0.000 0.432 117 V N -0.114 119.804 119.914 0.006 0.000 2.469 117 V HA -0.294 3.825 4.120 -0.002 0.000 0.251 117 V C 2.464 178.560 176.094 0.002 0.000 1.064 117 V CA 1.697 63.999 62.300 0.004 0.000 1.066 117 V CB -0.524 31.302 31.823 0.004 0.000 0.667 117 V HN 0.430 nan 8.190 nan 0.000 0.461 118 K N 0.077 120.479 120.400 0.003 0.000 2.007 118 K HA -0.082 4.237 4.320 -0.002 0.000 0.206 118 K C 2.125 178.726 176.600 0.002 0.000 1.047 118 K CA 1.632 57.920 56.287 0.002 0.000 0.937 118 K CB -0.371 32.131 32.500 0.003 0.000 0.718 118 K HN 0.530 nan 8.250 nan 0.000 0.438 119 V N -0.057 119.859 119.914 0.003 0.000 2.719 119 V HA 0.045 4.164 4.120 -0.002 0.000 0.252 119 V C 1.038 177.132 176.094 -0.001 0.000 1.065 119 V CA 0.527 62.828 62.300 0.002 0.000 1.086 119 V CB -0.566 31.260 31.823 0.005 0.000 0.700 119 V HN 0.058 nan 8.190 nan 0.000 0.467 120 L N 0.785 122.006 121.223 -0.003 0.000 2.426 120 L HA 0.393 4.731 4.340 -0.002 0.000 0.271 120 L C 2.102 178.966 176.870 -0.009 0.000 1.169 120 L CA 0.496 55.331 54.840 -0.008 0.000 0.836 120 L CB 0.822 42.874 42.059 -0.010 0.000 1.112 120 L HN 0.345 nan 8.230 nan 0.000 0.465 121 K N 2.081 122.473 120.400 -0.013 0.000 2.097 121 K HA -0.100 4.219 4.320 -0.002 0.000 0.205 121 K C 0.434 177.027 176.600 -0.012 0.000 1.050 121 K CA 1.797 58.077 56.287 -0.012 0.000 0.938 121 K CB -0.287 32.205 32.500 -0.014 0.000 0.718 121 K HN 0.828 nan 8.250 nan 0.000 0.442 122 D N -1.728 118.663 120.400 -0.015 0.000 2.861 122 D HA 0.248 4.886 4.640 -0.002 0.000 0.216 122 D C -0.178 176.113 176.300 -0.015 0.000 1.323 122 D CA 0.046 54.038 54.000 -0.013 0.000 0.917 122 D CB 2.205 42.996 40.800 -0.015 0.000 1.582 122 D HN 0.120 nan 8.370 nan 0.000 0.576 123 V N 1.295 121.203 119.914 -0.009 0.000 3.121 123 V HA 0.306 4.424 4.120 -0.002 0.000 0.344 123 V C 1.153 177.247 176.094 -0.001 0.000 1.390 123 V CA 0.251 62.547 62.300 -0.007 0.000 1.177 123 V CB 0.192 32.014 31.823 -0.002 0.000 1.163 123 V HN 0.395 nan 8.190 nan 0.000 0.484 124 S N 2.015 117.714 115.700 -0.001 0.000 2.348 124 S HA -0.015 4.454 4.470 -0.002 0.000 0.221 124 S C 1.084 175.690 174.600 0.009 0.000 1.033 124 S CA 1.759 59.962 58.200 0.005 0.000 1.010 124 S CB -0.216 62.985 63.200 0.003 0.000 0.891 124 S HN 0.939 nan 8.310 nan 0.000 0.442 125 R N 0.275 120.775 120.500 0.001 0.000 2.855 125 R HA 0.658 4.996 4.340 -0.002 0.000 0.266 125 R C -0.691 175.600 176.300 -0.015 0.000 1.034 125 R CA -0.686 55.417 56.100 0.005 0.000 0.944 125 R CB 1.200 31.507 30.300 0.011 0.000 1.219 125 R HN 0.092 nan 8.270 nan 0.000 0.474 126 S N 0.396 116.096 115.700 -0.001 0.000 2.593 126 S HA 0.187 4.655 4.470 -0.002 0.000 0.269 126 S C -1.377 173.138 174.600 -0.141 0.000 1.334 126 S CA -1.453 56.725 58.200 -0.037 0.000 1.015 126 S CB 0.642 63.883 63.200 0.068 0.000 0.912 126 S HN 0.594 nan 8.310 nan 0.000 0.541 127 P HA -0.033 nan 4.420 nan 0.000 0.225 127 P C 0.420 177.445 177.300 -0.458 0.000 1.148 127 P CA 1.051 63.869 63.100 -0.470 0.000 0.779 127 P CB -0.141 31.137 31.700 -0.703 0.000 0.780 128 F N -0.658 119.305 119.950 0.023 0.000 2.732 128 F HA 0.399 4.925 4.527 -0.002 0.000 0.303 128 F C 1.998 177.803 175.800 0.010 0.000 1.110 128 F CA 0.393 58.401 58.000 0.014 0.000 1.355 128 F CB -0.598 38.413 39.000 0.018 0.000 1.081 128 F HN 0.082 nan 8.300 nan 0.000 0.565 129 G N -0.477 108.381 108.800 0.097 0.000 2.279 129 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.223 129 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.223 129 G C 0.412 175.353 174.900 0.067 0.000 1.015 129 G CA -0.427 44.716 45.100 0.072 0.000 0.621 129 G HN 0.262 nan 8.290 nan 0.000 0.506 130 N N 2.866 121.622 118.700 0.093 0.000 2.530 130 N HA 0.436 5.175 4.740 -0.002 0.000 0.277 130 N C -2.378 173.177 175.510 0.074 0.000 1.168 130 N CA -0.875 52.227 53.050 0.086 0.000 0.979 130 N CB 1.404 39.957 38.487 0.109 0.000 1.141 130 N HN 0.279 nan 8.380 nan 0.000 0.459 131 P HA 0.172 nan 4.420 nan 0.000 0.274 131 P C -0.190 177.150 177.300 0.067 0.000 1.231 131 P CA -0.066 63.069 63.100 0.057 0.000 0.790 131 P CB 0.958 32.691 31.700 0.054 0.000 0.951 132 I N 4.419 125.017 120.570 0.046 0.000 2.379 132 I HA 0.178 4.346 4.170 -0.002 0.000 0.290 132 I C -1.432 174.709 176.117 0.039 0.000 1.063 132 I CA -1.902 59.421 61.300 0.037 0.000 1.351 132 I CB 0.839 38.852 38.000 0.022 0.000 1.410 132 I HN 0.221 nan 8.210 nan 0.000 0.505 133 P HA 0.222 nan 4.420 nan 0.000 0.280 133 P C 0.527 177.839 177.300 0.021 0.000 1.272 133 P CA -0.116 63.015 63.100 0.052 0.000 0.819 133 P CB 1.311 33.068 31.700 0.094 0.000 1.122 134 G N 0.258 109.080 108.800 0.036 0.000 2.168 134 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.257 134 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.257 134 G C 0.823 175.733 174.900 0.017 0.000 0.997 134 G CA 0.490 45.604 45.100 0.024 0.000 0.708 134 G HN 0.472 nan 8.290 nan 0.000 0.520 135 L N -0.527 120.707 121.223 0.019 0.000 2.131 135 L HA -0.026 4.312 4.340 -0.002 0.000 0.210 135 L C 2.536 179.414 176.870 0.014 0.000 1.092 135 L CA 1.608 56.457 54.840 0.014 0.000 0.759 135 L CB -0.262 41.806 42.059 0.014 0.000 0.903 135 L HN 0.143 nan 8.230 nan 0.000 0.435 136 D N -0.324 120.087 120.400 0.018 0.000 2.117 136 D HA -0.173 4.466 4.640 -0.002 0.000 0.198 136 D C 2.109 178.418 176.300 0.016 0.000 0.982 136 D CA 0.933 54.943 54.000 0.016 0.000 0.828 136 D CB 0.027 40.839 40.800 0.020 0.000 0.967 136 D HN 0.130 nan 8.370 nan 0.000 0.464 137 E N 0.089 120.300 120.200 0.018 0.000 2.268 137 E HA -0.070 4.278 4.350 -0.002 0.000 0.195 137 E C 1.781 178.388 176.600 0.012 0.000 0.995 137 E CA 0.048 56.458 56.400 0.016 0.000 0.836 137 E CB -0.149 29.563 29.700 0.019 0.000 0.763 137 E HN 0.132 nan 8.360 nan 0.000 0.491 138 L N -0.685 120.544 121.223 0.010 0.000 2.156 138 L HA 0.147 4.486 4.340 -0.002 0.000 0.208 138 L C 0.984 177.858 176.870 0.007 0.000 1.095 138 L CA 1.602 56.447 54.840 0.007 0.000 0.770 138 L CB -0.149 41.914 42.059 0.007 0.000 0.914 138 L HN 0.208 nan 8.230 nan 0.000 0.439 139 G N -0.183 108.621 108.800 0.007 0.000 2.520 139 G HA2 -0.028 3.930 3.960 -0.002 0.000 0.264 139 G HA3 -0.028 3.930 3.960 -0.002 0.000 0.264 139 G C -0.189 174.714 174.900 0.005 0.000 1.140 139 G CA 0.215 45.318 45.100 0.006 0.000 1.012 139 G HN 0.924 nan 8.290 nan 0.000 0.511 149 G N 0.601 109.408 108.800 0.011 0.000 2.662 149 G HA2 0.398 4.357 3.960 -0.002 0.000 0.686 149 G HA3 0.398 4.357 3.960 -0.002 0.000 0.686 149 G C -0.140 174.763 174.900 0.005 0.000 1.271 149 G CA -0.080 45.024 45.100 0.006 0.000 0.816 149 G HN 1.302 nan 8.290 nan 0.000 0.608 150 T N 2.073 116.627 114.554 -0.001 0.000 2.817 150 T HA 0.502 4.851 4.350 -0.002 0.000 0.293 150 T C 1.109 175.804 174.700 -0.008 0.000 0.964 150 T CA -0.292 61.804 62.100 -0.006 0.000 1.085 150 T CB 0.790 69.652 68.868 -0.009 0.000 0.921 150 T HN 0.655 nan 8.240 nan 0.000 0.502 151 R N 1.908 122.400 120.500 -0.013 0.000 2.623 151 R HA 0.103 4.442 4.340 -0.002 0.000 0.271 151 R C 1.415 177.697 176.300 -0.031 0.000 1.043 151 R CA -0.402 55.687 56.100 -0.017 0.000 1.083 151 R CB 0.300 30.581 30.300 -0.032 0.000 0.974 151 R HN 0.431 nan 8.270 nan 0.000 0.436 152 V N 3.647 123.548 119.914 -0.021 0.000 2.332 152 V HA -0.279 3.839 4.120 -0.002 0.000 0.248 152 V C 2.088 178.153 176.094 -0.050 0.000 1.055 152 V CA 1.918 64.205 62.300 -0.021 0.000 1.038 152 V CB -0.598 31.225 31.823 0.001 0.000 0.651 152 V HN 0.721 nan 8.190 nan 0.000 0.450 153 I N 1.025 121.534 120.570 -0.101 0.000 2.118 153 I HA -0.277 3.892 4.170 -0.002 0.000 0.241 153 I C 2.027 178.068 176.117 -0.127 0.000 1.070 153 I CA 2.089 63.281 61.300 -0.181 0.000 1.327 153 I CB -0.533 37.174 38.000 -0.489 0.000 1.034 153 I HN 0.343 nan 8.210 nan 0.000 0.405 154 D N 0.408 120.743 120.400 -0.109 0.000 2.277 154 D HA 0.056 4.695 4.640 -0.002 0.000 0.208 154 D C 1.955 178.228 176.300 -0.044 0.000 0.962 154 D CA 1.179 55.137 54.000 -0.070 0.000 0.865 154 D CB -0.113 40.651 40.800 -0.059 0.000 0.939 154 D HN 0.517 nan 8.370 nan 0.000 0.510 155 A N 0.488 123.285 122.820 -0.038 0.000 2.238 155 A HA 0.407 4.725 4.320 -0.002 0.000 0.210 155 A C 1.256 178.828 177.584 -0.020 0.000 1.179 155 A CA 0.105 52.128 52.037 -0.024 0.000 0.827 155 A CB 0.041 19.030 19.000 -0.019 0.000 0.856 155 A HN 0.119 nan 8.150 nan 0.000 0.488 156 A N 1.065 123.870 122.820 -0.024 0.000 2.444 156 A HA 0.489 4.808 4.320 -0.002 0.000 0.287 156 A C 0.364 177.940 177.584 -0.012 0.000 1.195 156 A CA 0.176 52.204 52.037 -0.015 0.000 0.858 156 A CB -0.603 18.388 19.000 -0.016 0.000 1.117 156 A HN 0.226 nan 8.150 nan 0.000 0.521 157 T N 2.675 117.225 114.554 -0.008 0.000 2.909 157 T HA 0.496 4.844 4.350 -0.002 0.000 0.286 157 T C 1.874 176.572 174.700 -0.003 0.000 1.002 157 T CA 0.294 62.391 62.100 -0.006 0.000 1.074 157 T CB 1.588 70.453 68.868 -0.005 0.000 0.984 157 T HN 0.833 nan 8.240 nan 0.000 0.495 158 S N 1.323 117.021 115.700 -0.003 0.000 2.419 158 S HA 0.210 4.679 4.470 -0.002 0.000 0.233 158 S C 1.203 175.803 174.600 0.001 0.000 1.016 158 S CA 1.390 59.590 58.200 -0.000 0.000 0.974 158 S CB -0.681 62.519 63.200 -0.001 0.000 0.786 158 S HN 0.890 nan 8.310 nan 0.000 0.492 159 M N 1.616 121.216 119.600 0.000 0.000 2.157 159 M HA 0.694 5.172 4.480 -0.002 0.000 0.354 159 M C -2.702 173.600 176.300 0.002 0.000 1.170 159 M CA -2.416 52.885 55.300 0.001 0.000 1.060 159 M CB 0.077 32.677 32.600 -0.000 0.000 1.615 159 M HN -0.013 nan 8.290 nan 0.000 0.460 160 P HA 0.282 nan 4.420 nan 0.000 0.268 160 P C -0.623 176.681 177.300 0.006 0.000 1.189 160 P CA 0.248 63.352 63.100 0.007 0.000 0.771 160 P CB 0.342 32.047 31.700 0.009 0.000 0.822 161 R N 0.834 121.339 120.500 0.008 0.000 2.692 161 R HA 0.481 4.820 4.340 -0.002 0.000 0.269 161 R C -1.540 174.766 176.300 0.010 0.000 1.030 161 R CA -0.972 55.132 56.100 0.007 0.000 0.882 161 R CB 1.367 31.669 30.300 0.003 0.000 1.250 161 R HN 0.291 nan 8.270 nan 0.000 0.465 162 K N 2.517 122.924 120.400 0.010 0.000 2.207 162 K HA 0.618 4.936 4.320 -0.002 0.000 0.255 162 K C -0.976 175.628 176.600 0.006 0.000 0.941 162 K CA -0.636 55.660 56.287 0.014 0.000 0.825 162 K CB 1.796 34.308 32.500 0.019 0.000 1.119 162 K HN 0.458 nan 8.250 nan 0.000 0.430 163 V N -0.214 119.701 119.914 0.001 0.000 3.181 163 V HA 0.629 4.747 4.120 -0.002 0.000 0.307 163 V C -1.487 174.597 176.094 -0.017 0.000 1.310 163 V CA -1.271 61.025 62.300 -0.007 0.000 1.067 163 V CB 1.712 33.530 31.823 -0.009 0.000 1.081 163 V HN 0.875 nan 8.190 nan 0.000 0.453 164 R N 1.251 121.738 120.500 -0.022 0.000 2.387 164 R HA 0.550 4.889 4.340 -0.002 0.000 0.314 164 R C -0.973 175.304 176.300 -0.039 0.000 0.958 164 R CA -0.832 55.247 56.100 -0.034 0.000 0.846 164 R CB 1.355 31.640 30.300 -0.024 0.000 1.147 164 R HN 0.784 nan 8.270 nan 0.000 0.447 165 I N 5.619 126.154 120.570 -0.058 0.000 2.668 165 I HA -0.079 4.090 4.170 -0.002 0.000 0.285 165 I C 1.395 177.488 176.117 -0.041 0.000 1.168 165 I CA 0.380 61.648 61.300 -0.053 0.000 1.424 165 I CB 1.162 39.116 38.000 -0.077 0.000 1.377 165 I HN 0.563 nan 8.210 nan 0.000 0.560 166 V N 5.581 125.479 119.914 -0.027 0.000 2.575 166 V HA -0.016 4.103 4.120 -0.002 0.000 0.242 166 V C 0.630 176.712 176.094 -0.020 0.000 1.045 166 V CA 0.951 63.240 62.300 -0.018 0.000 1.065 166 V CB -0.394 31.425 31.823 -0.006 0.000 0.717 166 V HN 0.939 nan 8.190 nan 0.000 0.467 167 Q N -1.820 117.968 119.800 -0.019 0.000 2.527 167 Q HA 0.381 4.719 4.340 -0.002 0.000 0.280 167 Q C -0.490 175.494 176.000 -0.026 0.000 0.977 167 Q CA -0.753 55.036 55.803 -0.023 0.000 0.837 167 Q CB 1.690 30.427 28.738 -0.001 0.000 1.454 167 Q HN -0.044 nan 8.270 nan 0.000 0.387 168 I N 0.262 120.799 120.570 -0.054 0.000 2.927 168 I HA 0.038 4.206 4.170 -0.002 0.000 0.268 168 I C -0.042 176.051 176.117 -0.040 0.000 1.153 168 I CA 0.239 61.498 61.300 -0.069 0.000 1.459 168 I CB -0.861 37.050 38.000 -0.148 0.000 1.149 168 I HN 0.856 nan 8.210 nan 0.000 0.443 169 N N 1.938 120.605 118.700 -0.055 0.000 2.746 169 N HA -0.197 4.542 4.740 -0.002 0.000 0.250 169 N C 0.711 176.199 175.510 -0.036 0.000 1.055 169 N CA 0.654 53.687 53.050 -0.029 0.000 0.699 169 N CB -1.018 37.569 38.487 0.166 0.000 0.919 169 N HN 0.449 nan 8.380 nan 0.000 0.548 170 E N 0.268 120.381 120.200 -0.146 0.000 2.150 170 E HA 0.016 4.365 4.350 -0.002 0.000 0.193 170 E C 1.932 178.564 176.600 0.052 0.000 0.985 170 E CA 0.799 57.137 56.400 -0.103 0.000 0.814 170 E CB 0.213 29.608 29.700 -0.508 0.000 0.752 170 E HN 0.652 nan 8.360 nan 0.000 0.466 171 I N -0.008 120.455 120.570 -0.178 0.000 2.335 171 I HA -0.256 3.913 4.170 -0.002 0.000 0.251 171 I C 0.731 176.726 176.117 -0.203 0.000 1.129 171 I CA 1.093 62.230 61.300 -0.273 0.000 1.402 171 I CB 0.149 37.826 38.000 -0.539 0.000 1.069 171 I HN 0.037 nan 8.210 nan 0.000 0.424 172 F N 0.523 120.521 119.950 0.080 0.000 2.765 172 F HA 0.201 4.727 4.527 -0.002 0.000 0.302 172 F C 0.878 176.725 175.800 0.080 0.000 1.111 172 F CA -0.316 57.723 58.000 0.066 0.000 1.359 172 F CB -0.584 38.446 39.000 0.050 0.000 1.097 172 F HN 0.023 nan 8.300 nan 0.000 0.577 173 Q N 0.254 120.207 119.800 0.255 0.000 2.259 173 Q HA 0.265 4.603 4.340 -0.002 0.000 0.249 173 Q C 1.165 177.222 176.000 0.094 0.000 0.914 173 Q CA -0.052 55.871 55.803 0.200 0.000 0.904 173 Q CB 2.484 31.407 28.738 0.310 0.000 1.213 173 Q HN 0.083 nan 8.270 nan 0.000 0.428 174 V N 0.486 120.424 119.914 0.040 0.000 2.581 174 V HA -0.001 4.117 4.120 -0.002 0.000 0.240 174 V C 0.580 176.629 176.094 -0.075 0.000 1.054 174 V CA 0.837 63.133 62.300 -0.008 0.000 1.076 174 V CB 0.120 31.944 31.823 0.001 0.000 0.748 174 V HN 0.620 nan 8.190 nan 0.000 0.474 175 E N 1.860 122.016 120.200 -0.073 0.000 2.217 175 E HA 0.181 4.530 4.350 -0.002 0.000 0.279 175 E C 0.529 176.974 176.600 -0.259 0.000 1.068 175 E CA 0.448 56.777 56.400 -0.119 0.000 0.882 175 E CB 1.228 30.893 29.700 -0.058 0.000 1.039 175 E HN 0.575 nan 8.360 nan 0.000 0.418 176 T N -0.696 113.606 114.554 -0.420 0.000 3.132 176 T HA 0.113 4.461 4.350 -0.002 0.000 0.274 176 T C 0.343 174.716 174.700 -0.546 0.000 1.011 176 T CA -0.404 61.131 62.100 -0.942 0.000 0.899 176 T CB 0.003 68.229 68.868 -1.069 0.000 1.089 176 T HN 0.073 nan 8.240 nan 0.000 0.543 177 D N 2.070 122.326 120.400 -0.241 0.000 2.378 177 D HA -0.019 4.619 4.640 -0.002 0.000 0.222 177 D C 1.769 178.061 176.300 -0.012 0.000 0.980 177 D CA 0.773 54.713 54.000 -0.100 0.000 0.907 177 D CB 0.018 40.780 40.800 -0.063 0.000 0.899 177 D HN 0.551 nan 8.370 nan 0.000 0.527 178 Q N -1.063 118.763 119.800 0.043 0.000 2.217 178 Q HA 0.126 4.464 4.340 -0.002 0.000 0.217 178 Q C 0.725 176.883 176.000 0.264 0.000 0.844 178 Q CA -0.303 55.580 55.803 0.133 0.000 0.957 178 Q CB 0.392 29.205 28.738 0.125 0.000 1.127 178 Q HN 0.178 nan 8.270 nan 0.000 0.503 179 F N 1.195 121.150 119.950 0.009 0.000 2.126 179 F HA -0.186 4.339 4.527 -0.003 0.000 0.299 179 F C 2.306 178.111 175.800 0.007 0.000 1.096 179 F CA 1.368 59.372 58.000 0.006 0.000 1.255 179 F CB -0.779 38.222 39.000 0.002 0.000 0.997 179 F HN 0.025 nan 8.300 nan 0.000 0.479 180 T N -0.757 113.924 114.554 0.211 0.000 2.904 180 T HA -0.149 4.199 4.350 -0.002 0.000 0.267 180 T C 1.961 176.712 174.700 0.084 0.000 1.059 180 T CA 0.895 63.064 62.100 0.115 0.000 1.137 180 T CB -0.171 68.746 68.868 0.083 0.000 0.879 180 T HN 0.290 nan 8.240 nan 0.000 0.467 181 Q N 0.562 120.415 119.800 0.090 0.000 2.030 181 Q HA -0.084 4.255 4.340 -0.002 0.000 0.204 181 Q C 2.386 178.425 176.000 0.065 0.000 0.986 181 Q CA 1.360 57.204 55.803 0.069 0.000 0.843 181 Q CB -0.475 28.305 28.738 0.071 0.000 0.904 181 Q HN 0.489 nan 8.270 nan 0.000 0.420 182 L N 0.296 121.561 121.223 0.069 0.000 2.043 182 L HA -0.250 4.088 4.340 -0.002 0.000 0.212 182 L C 2.396 179.287 176.870 0.036 0.000 1.075 182 L CA 1.096 55.961 54.840 0.043 0.000 0.752 182 L CB -0.598 41.467 42.059 0.009 0.000 0.891 182 L HN 0.258 nan 8.230 nan 0.000 0.432 183 L N -0.615 120.628 121.223 0.033 0.000 2.093 183 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 183 L C 2.249 179.143 176.870 0.040 0.000 1.085 183 L CA 0.958 55.815 54.840 0.027 0.000 0.755 183 L CB -0.553 41.520 42.059 0.023 0.000 0.904 183 L HN 0.237 nan 8.230 nan 0.000 0.435 184 D N 0.407 120.833 120.400 0.043 0.000 2.117 184 D HA -0.124 4.514 4.640 -0.002 0.000 0.198 184 D C 2.158 178.485 176.300 0.045 0.000 0.982 184 D CA 1.451 55.474 54.000 0.038 0.000 0.828 184 D CB -0.079 40.742 40.800 0.035 0.000 0.967 184 D HN 0.271 nan 8.370 nan 0.000 0.464 185 A N 0.405 123.262 122.820 0.061 0.000 2.248 185 A HA -0.079 4.239 4.320 -0.002 0.000 0.210 185 A C 0.165 177.852 177.584 0.173 0.000 1.174 185 A CA 0.981 53.071 52.037 0.087 0.000 0.750 185 A CB -0.490 18.566 19.000 0.093 0.000 0.780 185 A HN 0.236 nan 8.150 nan 0.000 0.478 186 D N -2.164 118.322 120.400 0.143 0.000 3.012 186 D HA -0.157 4.481 4.640 -0.002 0.000 0.222 186 D C -0.296 176.127 176.300 0.205 0.000 1.167 186 D CA 1.001 55.116 54.000 0.191 0.000 0.854 186 D CB -1.615 39.304 40.800 0.199 0.000 1.107 186 D HN 0.606 nan 8.370 nan 0.000 0.421 187 I N 0.684 121.307 120.570 0.089 0.000 2.291 187 I HA 0.391 4.560 4.170 -0.002 0.000 0.292 187 I C 0.781 176.840 176.117 -0.098 0.000 1.064 187 I CA -0.161 61.081 61.300 -0.096 0.000 1.269 187 I CB 0.635 38.609 38.000 -0.044 0.000 1.418 187 I HN -0.075 nan 8.210 nan 0.000 0.485 188 R N 3.552 123.972 120.500 -0.134 0.000 2.987 188 R HA 0.572 4.911 4.340 -0.002 0.000 0.248 188 R C -1.067 175.168 176.300 -0.108 0.000 1.264 188 R CA -0.889 55.148 56.100 -0.104 0.000 1.026 188 R CB 0.963 31.218 30.300 -0.075 0.000 1.286 188 R HN 0.167 nan 8.270 nan 0.000 0.483 189 V N 1.672 121.534 119.914 -0.087 0.000 2.529 189 V HA 0.297 4.415 4.120 -0.002 0.000 0.292 189 V C 1.236 177.291 176.094 -0.066 0.000 1.028 189 V CA 1.843 64.099 62.300 -0.072 0.000 1.074 189 V CB 0.458 32.244 31.823 -0.061 0.000 0.958 189 V HN 0.975 nan 8.190 nan 0.000 0.481 190 G N 3.977 112.738 108.800 -0.065 0.000 2.195 190 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.224 190 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.224 190 G C 0.381 175.236 174.900 -0.074 0.000 0.990 190 G CA 0.069 45.137 45.100 -0.054 0.000 0.639 190 G HN 0.696 nan 8.290 nan 0.000 0.514 191 S N 1.181 116.805 115.700 -0.126 0.000 2.528 191 S HA 0.415 4.884 4.470 -0.002 0.000 0.277 191 S C 0.221 174.706 174.600 -0.193 0.000 1.297 191 S CA -0.141 57.924 58.200 -0.224 0.000 1.052 191 S CB 1.202 64.145 63.200 -0.427 0.000 0.917 191 S HN 0.424 nan 8.310 nan 0.000 0.492 192 E N 2.114 122.239 120.200 -0.126 0.000 2.152 192 E HA 0.362 4.710 4.350 -0.002 0.000 0.285 192 E C -0.198 176.395 176.600 -0.013 0.000 1.043 192 E CA -0.467 55.911 56.400 -0.038 0.000 0.839 192 E CB 0.758 30.473 29.700 0.026 0.000 1.069 192 E HN 0.458 nan 8.360 nan 0.000 0.399 193 V N 0.446 120.348 119.914 -0.019 0.000 3.074 193 V HA 0.549 4.668 4.120 -0.002 0.000 0.314 193 V C -0.380 175.739 176.094 0.042 0.000 1.117 193 V CA -1.152 61.167 62.300 0.032 0.000 1.014 193 V CB 2.042 33.849 31.823 -0.027 0.000 1.057 193 V HN 0.480 nan 8.190 nan 0.000 0.438 194 E N 0.886 121.122 120.200 0.060 0.000 2.319 194 E HA 0.759 5.108 4.350 -0.002 0.000 0.268 194 E C -0.739 175.879 176.600 0.029 0.000 1.050 194 E CA -0.282 56.142 56.400 0.040 0.000 0.878 194 E CB 1.271 30.997 29.700 0.043 0.000 1.066 194 E HN 0.733 nan 8.360 nan 0.000 0.406 195 I N 1.490 122.071 120.570 0.019 0.000 3.343 195 I HA 0.748 4.917 4.170 -0.002 0.000 0.315 195 I C -0.896 175.228 176.117 0.012 0.000 1.153 195 I CA -1.424 59.885 61.300 0.014 0.000 0.952 195 I CB 2.034 40.038 38.000 0.007 0.000 1.287 195 I HN 0.374 nan 8.210 nan 0.000 0.472 196 V N 0.771 120.691 119.914 0.010 0.000 3.045 196 V HA 0.243 4.362 4.120 -0.002 0.000 0.261 196 V C -2.318 173.781 176.094 0.008 0.000 1.836 196 V CA -0.434 61.871 62.300 0.008 0.000 0.950 196 V CB 2.221 34.051 31.823 0.010 0.000 1.363 196 V HN 0.987 nan 8.190 nan 0.000 0.454 197 D N 2.426 122.830 120.400 0.005 0.000 2.326 197 D HA 0.995 5.634 4.640 -0.002 0.000 0.248 197 D C -0.193 176.112 176.300 0.008 0.000 1.001 197 D CA 0.863 54.867 54.000 0.006 0.000 0.961 197 D CB 2.064 42.865 40.800 0.001 0.000 1.183 197 D HN 1.342 nan 8.370 nan 0.000 0.502 202 I N 3.342 123.931 120.570 0.031 0.000 2.337 202 I HA 0.369 4.538 4.170 -0.002 0.000 0.291 202 I C 0.110 176.245 176.117 0.029 0.000 1.046 202 I CA -0.160 61.156 61.300 0.027 0.000 1.324 202 I CB 1.353 39.370 38.000 0.029 0.000 1.409 202 I HN 0.746 nan 8.210 nan 0.000 0.494 203 T N 7.487 122.056 114.554 0.025 0.000 2.829 203 T HA 0.541 4.889 4.350 -0.002 0.000 0.282 203 T C -0.137 174.580 174.700 0.028 0.000 0.990 203 T CA -0.539 61.577 62.100 0.027 0.000 1.028 203 T CB 1.478 70.360 68.868 0.024 0.000 0.951 203 T HN 0.331 nan 8.240 nan 0.000 0.460 204 L N 2.965 124.209 121.223 0.034 0.000 2.353 204 L HA 0.377 4.716 4.340 -0.002 0.000 0.270 204 L C -0.073 176.829 176.870 0.053 0.000 1.003 204 L CA -0.530 54.332 54.840 0.037 0.000 0.862 204 L CB 1.256 43.334 42.059 0.031 0.000 1.221 204 L HN 0.665 nan 8.230 nan 0.000 0.430 205 S N 1.379 117.114 115.700 0.059 0.000 2.616 205 S HA 0.671 5.140 4.470 -0.002 0.000 0.277 205 S C -0.893 173.793 174.600 0.142 0.000 1.234 205 S CA -0.501 57.744 58.200 0.075 0.000 1.028 205 S CB 1.496 64.724 63.200 0.047 0.000 0.988 205 S HN 0.646 nan 8.310 nan 0.000 0.522 206 H N 0.491 119.564 119.070 0.005 0.000 2.988 206 H HA 0.210 4.764 4.556 -0.002 0.000 0.284 206 H C -0.481 174.849 175.328 0.003 0.000 1.284 206 H CA -0.321 55.728 56.048 0.003 0.000 1.431 206 H CB 0.054 29.817 29.762 0.002 0.000 1.954 206 H HN 0.647 nan 8.280 nan 0.000 0.509 207 N N 2.443 120.728 118.700 -0.691 0.000 2.710 207 N HA -0.222 4.517 4.740 -0.002 0.000 0.249 207 N C 1.177 176.582 175.510 -0.174 0.000 1.059 207 N CA 2.253 55.030 53.050 -0.454 0.000 0.720 207 N CB -0.945 37.290 38.487 -0.420 0.000 0.983 207 N HN 1.268 nan 8.380 nan 0.000 0.544 208 G N -1.827 106.903 108.800 -0.117 0.000 2.304 208 G HA2 -0.397 3.561 3.960 -0.002 0.000 0.252 208 G HA3 -0.397 3.561 3.960 -0.002 0.000 0.252 208 G C 0.232 175.118 174.900 -0.024 0.000 1.014 208 G CA 0.973 46.041 45.100 -0.055 0.000 0.619 208 G HN 0.445 nan 8.290 nan 0.000 0.525 209 K N 1.565 121.955 120.400 -0.017 0.000 2.218 209 K HA 0.583 4.901 4.320 -0.002 0.000 0.276 209 K C -0.768 175.851 176.600 0.032 0.000 1.022 209 K CA -0.205 56.090 56.287 0.014 0.000 0.946 209 K CB 0.914 33.431 32.500 0.028 0.000 1.000 209 K HN 0.228 nan 8.250 nan 0.000 0.468 210 D N 0.899 121.318 120.400 0.030 0.000 2.308 210 D HA 0.283 4.921 4.640 -0.002 0.000 0.242 210 D C -1.137 175.186 176.300 0.038 0.000 1.059 210 D CA -0.389 53.632 54.000 0.035 0.000 0.830 210 D CB 1.439 42.254 40.800 0.025 0.000 1.161 210 D HN 0.002 nan 8.370 nan 0.000 0.494 211 V N 2.502 122.443 119.914 0.045 0.000 2.334 211 V HA 0.229 4.347 4.120 -0.002 0.000 0.281 211 V C 0.144 176.263 176.094 0.041 0.000 1.016 211 V CA -0.788 61.539 62.300 0.045 0.000 0.832 211 V CB 1.375 33.229 31.823 0.052 0.000 0.999 211 V HN 0.464 nan 8.190 nan 0.000 0.439 212 E N 5.276 125.499 120.200 0.038 0.000 2.001 212 E HA 0.384 4.733 4.350 -0.002 0.000 0.279 212 E C -0.339 176.287 176.600 0.042 0.000 1.045 212 E CA -0.409 56.013 56.400 0.036 0.000 0.833 212 E CB 0.535 30.252 29.700 0.030 0.000 1.077 212 E HN 0.606 nan 8.360 nan 0.000 0.397 213 L N 3.697 124.949 121.223 0.048 0.000 2.479 213 L HA 0.159 4.497 4.340 -0.002 0.000 0.270 213 L C 0.439 177.343 176.870 0.058 0.000 1.236 213 L CA -0.044 54.832 54.840 0.059 0.000 0.823 213 L CB 0.139 42.238 42.059 0.066 0.000 1.098 213 L HN 0.483 nan 8.230 nan 0.000 0.500 214 L N 0.145 121.406 121.223 0.063 0.000 2.313 214 L HA 0.243 4.582 4.340 -0.002 0.000 0.268 214 L C 0.822 177.734 176.870 0.069 0.000 1.010 214 L CA -0.585 54.286 54.840 0.053 0.000 0.814 214 L CB 1.630 43.711 42.059 0.037 0.000 1.304 214 L HN 0.576 nan 8.230 nan 0.000 0.441 215 D N 0.222 120.653 120.400 0.051 0.000 2.204 215 D HA -0.261 4.378 4.640 -0.002 0.000 0.189 215 D C 1.385 177.697 176.300 0.020 0.000 1.006 215 D CA 1.917 55.941 54.000 0.040 0.000 0.855 215 D CB 0.101 40.869 40.800 -0.054 0.000 0.946 215 D HN 0.533 nan 8.370 nan 0.000 0.448 216 D N -0.387 120.005 120.400 -0.014 0.000 2.104 216 D HA -0.113 4.525 4.640 -0.002 0.000 0.194 216 D C 2.403 178.764 176.300 0.103 0.000 0.994 216 D CA 0.578 54.582 54.000 0.007 0.000 0.830 216 D CB -0.170 40.637 40.800 0.012 0.000 0.959 216 D HN 0.240 nan 8.370 nan 0.000 0.452 217 L N 0.874 122.167 121.223 0.116 0.000 2.131 217 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 217 L C 2.637 179.589 176.870 0.137 0.000 1.092 217 L CA 0.790 55.711 54.840 0.134 0.000 0.759 217 L CB -0.326 41.808 42.059 0.126 0.000 0.903 217 L HN -0.033 nan 8.230 nan 0.000 0.435 218 A N -0.659 122.260 122.820 0.164 0.000 1.972 218 A HA -0.229 4.089 4.320 -0.002 0.000 0.219 218 A C 1.782 179.462 177.584 0.159 0.000 1.169 218 A CA 1.587 53.721 52.037 0.161 0.000 0.635 218 A CB -0.654 18.458 19.000 0.187 0.000 0.810 218 A HN 0.451 nan 8.150 nan 0.000 0.446 219 H N -1.014 118.077 119.070 0.035 0.000 2.553 219 H HA 0.138 4.693 4.556 -0.003 0.000 0.265 219 H C 1.460 176.810 175.328 0.038 0.000 0.964 219 H CA 1.449 57.514 56.048 0.029 0.000 1.156 219 H CB 0.286 30.061 29.762 0.022 0.000 1.411 219 H HN 0.530 nan 8.280 nan 0.000 0.558 220 T N -1.304 113.349 114.554 0.166 0.000 2.955 220 T HA 0.261 4.609 4.350 -0.002 0.000 0.251 220 T C 0.799 175.560 174.700 0.102 0.000 1.002 220 T CA -0.163 62.020 62.100 0.139 0.000 0.970 220 T CB 0.787 69.760 68.868 0.175 0.000 1.091 220 T HN 0.022 nan 8.240 nan 0.000 0.495 221 I N 3.107 123.723 120.570 0.076 0.000 2.496 221 I HA 0.253 4.421 4.170 -0.002 0.000 0.285 221 I C 0.165 176.298 176.117 0.027 0.000 1.080 221 I CA -0.398 60.927 61.300 0.042 0.000 1.404 221 I CB 0.613 38.630 38.000 0.028 0.000 1.403 221 I HN -0.096 nan 8.210 nan 0.000 0.539 222 R N 7.033 127.543 120.500 0.018 0.000 2.310 222 R HA 0.483 4.821 4.340 -0.002 0.000 0.324 222 R C -0.831 175.467 176.300 -0.003 0.000 0.955 222 R CA -0.903 55.203 56.100 0.010 0.000 0.830 222 R CB 1.385 31.695 30.300 0.018 0.000 1.154 222 R HN 0.532 nan 8.270 nan 0.000 0.458 223 I N -1.305 119.261 120.570 -0.006 0.000 2.331 223 I HA 0.334 4.502 4.170 -0.002 0.000 0.292 223 I C 0.078 176.189 176.117 -0.009 0.000 0.998 223 I CA -0.433 60.860 61.300 -0.012 0.000 1.267 223 I CB 1.301 39.294 38.000 -0.012 0.000 1.386 223 I HN 0.522 nan 8.210 nan 0.000 0.476 224 E N 4.331 124.524 120.200 -0.011 0.000 2.283 224 E HA 0.492 4.841 4.350 -0.002 0.000 0.278 224 E C 0.386 176.981 176.600 -0.007 0.000 1.027 224 E CA -0.174 56.221 56.400 -0.008 0.000 0.843 224 E CB 0.811 30.506 29.700 -0.009 0.000 1.062 224 E HN 0.851 nan 8.360 nan 0.000 0.401 225 E N 0.000 120.197 120.200 -0.005 0.000 2.725 225 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 225 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 225 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440