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 1g3s_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVDTTEMYLR TIYELEEEGV TPLRARIAER LEQSGPTVSQ TVARMERDGL DATA SEQUENCE VVVASDRSLQ MTPTGRTLAT AVMRKHRLAE RLLTDIIGLD INKVHDEASR DATA SEQUENCE WEHVMSDEVE RRLVKVLKDV SRSPFGNPIP GLDELGVXXX XXXXPGTRVI DATA SEQUENCE DAATSMPRKV RIVQINEIFQ VETDQFTQLL DADIRVGSEV EIVDXXXHIT 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 0.000 176.833 176.870 -0.061 0.000 1.165 4 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 4 L CB 0.000 42.066 42.059 0.011 0.000 0.961 5 V N 3.971 123.859 119.914 -0.044 0.000 2.357 5 V HA 0.415 4.535 4.120 -0.001 0.000 0.239 5 V C -0.022 175.873 176.094 -0.332 0.000 1.168 5 V CA 0.718 62.931 62.300 -0.145 0.000 1.262 5 V CB -1.328 30.527 31.823 0.053 0.000 1.314 5 V HN 0.888 nan 8.190 nan 0.000 0.486 6 D N 1.663 121.713 120.400 -0.583 0.000 2.350 6 D HA 0.330 4.969 4.640 -0.001 0.000 0.238 6 D C 1.256 177.419 176.300 -0.229 0.000 0.989 6 D CA -0.040 53.772 54.000 -0.313 0.000 0.921 6 D CB 1.556 42.265 40.800 -0.151 0.000 1.297 6 D HN 0.270 nan 8.370 nan 0.000 0.490 7 T N -1.158 113.366 114.554 -0.050 0.000 2.652 7 T HA -0.224 4.125 4.350 -0.001 0.000 0.267 7 T C 1.763 176.567 174.700 0.174 0.000 1.039 7 T CA 2.022 64.186 62.100 0.106 0.000 1.153 7 T CB -1.282 67.636 68.868 0.082 0.000 0.863 7 T HN 0.489 nan 8.240 nan 0.000 0.428 8 T N 1.962 116.540 114.554 0.040 0.000 2.699 8 T HA -0.128 4.222 4.350 -0.001 0.000 0.268 8 T C 1.967 176.736 174.700 0.114 0.000 1.036 8 T CA 1.759 63.885 62.100 0.043 0.000 1.147 8 T CB -0.440 68.422 68.868 -0.010 0.000 0.862 8 T HN 0.596 nan 8.240 nan 0.000 0.446 9 E N 0.409 120.657 120.200 0.080 0.000 2.077 9 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 9 E C 2.198 178.932 176.600 0.224 0.000 0.989 9 E CA 0.982 57.468 56.400 0.142 0.000 0.800 9 E CB -0.225 29.570 29.700 0.158 0.000 0.746 9 E HN 0.443 nan 8.360 nan 0.000 0.452 10 M N -0.261 119.487 119.600 0.247 0.000 2.117 10 M HA -0.201 4.279 4.480 -0.001 0.000 0.262 10 M C 1.771 178.155 176.300 0.141 0.000 1.065 10 M CA 1.546 56.979 55.300 0.222 0.000 1.114 10 M CB -0.037 32.682 32.600 0.198 0.000 1.361 10 M HN 0.102 nan 8.290 nan 0.000 0.408 11 Y N 0.422 120.759 120.300 0.062 0.000 2.200 11 Y HA -0.184 4.366 4.550 -0.001 0.000 0.290 11 Y C 2.086 178.020 175.900 0.057 0.000 1.137 11 Y CA 1.670 59.799 58.100 0.049 0.000 1.163 11 Y CB -0.450 38.031 38.460 0.034 0.000 0.988 11 Y HN 0.192 nan 8.280 nan 0.000 0.518 12 L N -0.613 120.745 121.223 0.224 0.000 2.083 12 L HA -0.244 4.095 4.340 -0.001 0.000 0.209 12 L C 2.657 179.615 176.870 0.147 0.000 1.083 12 L CA 1.379 56.316 54.840 0.161 0.000 0.752 12 L CB -0.447 41.688 42.059 0.125 0.000 0.899 12 L HN 0.135 nan 8.230 nan 0.000 0.433 13 R N -0.425 120.140 120.500 0.110 0.000 2.075 13 R HA -0.141 4.198 4.340 -0.001 0.000 0.232 13 R C 2.218 178.573 176.300 0.092 0.000 1.126 13 R CA 1.894 58.032 56.100 0.063 0.000 0.963 13 R CB -0.196 30.103 30.300 -0.002 0.000 0.858 13 R HN 0.282 nan 8.270 nan 0.000 0.435 14 T N 1.304 115.893 114.554 0.057 0.000 2.708 14 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 14 T C 1.847 176.580 174.700 0.054 0.000 1.037 14 T CA 1.517 63.631 62.100 0.022 0.000 1.146 14 T CB -0.136 68.698 68.868 -0.057 0.000 0.865 14 T HN 0.196 nan 8.240 nan 0.000 0.435 15 I N -0.160 120.462 120.570 0.087 0.000 2.163 15 I HA -0.204 3.965 4.170 -0.001 0.000 0.243 15 I C 2.260 178.427 176.117 0.083 0.000 1.085 15 I CA 1.550 62.899 61.300 0.082 0.000 1.347 15 I CB -0.435 37.627 38.000 0.103 0.000 1.044 15 I HN 0.204 nan 8.210 nan 0.000 0.408 16 Y N 1.885 122.192 120.300 0.011 0.000 2.128 16 Y HA -0.308 4.241 4.550 -0.002 0.000 0.284 16 Y C 2.488 178.383 175.900 -0.007 0.000 1.154 16 Y CA 1.945 60.047 58.100 0.005 0.000 1.149 16 Y CB -0.217 38.246 38.460 0.005 0.000 0.976 16 Y HN 0.188 nan 8.280 nan 0.000 0.505 17 E N -0.020 120.291 120.200 0.184 0.000 2.031 17 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 17 E C 2.278 178.877 176.600 -0.002 0.000 0.994 17 E CA 1.649 58.103 56.400 0.090 0.000 0.800 17 E CB -0.408 29.326 29.700 0.058 0.000 0.752 17 E HN 0.472 nan 8.360 nan 0.000 0.447 18 L N 0.876 122.094 121.223 -0.009 0.000 1.989 18 L HA -0.248 4.091 4.340 -0.001 0.000 0.211 18 L C 2.700 179.539 176.870 -0.051 0.000 1.071 18 L CA 1.456 56.280 54.840 -0.027 0.000 0.749 18 L CB -0.491 41.558 42.059 -0.017 0.000 0.890 18 L HN 0.211 nan 8.230 nan 0.000 0.431 19 E N 0.229 120.384 120.200 -0.076 0.000 2.049 19 E HA -0.315 4.034 4.350 -0.001 0.000 0.198 19 E C 2.127 178.643 176.600 -0.140 0.000 1.007 19 E CA 1.765 58.095 56.400 -0.116 0.000 0.809 19 E CB -0.025 29.570 29.700 -0.175 0.000 0.749 19 E HN 0.396 nan 8.360 nan 0.000 0.450 20 E N 0.090 120.179 120.200 -0.185 0.000 2.070 20 E HA -0.237 4.112 4.350 -0.001 0.000 0.197 20 E C 1.418 177.976 176.600 -0.069 0.000 1.004 20 E CA 1.530 57.841 56.400 -0.149 0.000 0.805 20 E CB 0.034 29.667 29.700 -0.111 0.000 0.744 20 E HN 0.328 nan 8.360 nan 0.000 0.451 21 E N -1.224 118.946 120.200 -0.049 0.000 2.494 21 E HA 0.062 4.411 4.350 -0.001 0.000 0.193 21 E C 0.833 177.413 176.600 -0.034 0.000 1.074 21 E CA 0.325 56.705 56.400 -0.032 0.000 0.867 21 E CB 0.366 30.050 29.700 -0.028 0.000 0.924 21 E HN 0.460 nan 8.360 nan 0.000 0.502 22 G N 0.858 109.632 108.800 -0.044 0.000 2.143 22 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.248 22 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.248 22 G C 0.275 175.156 174.900 -0.032 0.000 0.991 22 G CA 0.186 45.264 45.100 -0.038 0.000 0.689 22 G HN 0.183 nan 8.290 nan 0.000 0.522 23 V N 0.993 120.888 119.914 -0.032 0.000 2.567 23 V HA 0.521 4.640 4.120 -0.001 0.000 0.289 23 V C 1.086 177.166 176.094 -0.024 0.000 1.049 23 V CA 0.002 62.287 62.300 -0.025 0.000 0.969 23 V CB 1.627 33.435 31.823 -0.024 0.000 0.995 23 V HN 0.298 nan 8.190 nan 0.000 0.471 24 T N 7.209 121.752 114.554 -0.017 0.000 2.799 24 T HA 0.167 4.516 4.350 -0.001 0.000 0.296 24 T C -2.200 172.496 174.700 -0.007 0.000 0.947 24 T CA -0.514 61.578 62.100 -0.013 0.000 1.141 24 T CB 0.623 69.486 68.868 -0.009 0.000 0.891 24 T HN 0.553 nan 8.240 nan 0.000 0.533 25 P HA 0.205 nan 4.420 nan 0.000 0.263 25 P C -0.695 176.615 177.300 0.016 0.000 1.601 25 P CA -0.075 63.030 63.100 0.007 0.000 1.161 25 P CB -0.089 31.619 31.700 0.013 0.000 1.730 26 L N 3.029 124.259 121.223 0.013 0.000 2.334 26 L HA 0.394 4.733 4.340 -0.001 0.000 0.275 26 L C 2.136 179.021 176.870 0.026 0.000 1.036 26 L CA -0.964 53.886 54.840 0.017 0.000 0.807 26 L CB 1.252 43.316 42.059 0.009 0.000 1.231 26 L HN 0.114 nan 8.230 nan 0.000 0.438 27 R N 1.502 122.023 120.500 0.035 0.000 2.091 27 R HA -0.192 4.147 4.340 -0.001 0.000 0.238 27 R C 2.058 178.381 176.300 0.038 0.000 1.136 27 R CA 1.648 57.778 56.100 0.051 0.000 0.959 27 R CB -0.412 29.920 30.300 0.054 0.000 0.856 27 R HN 0.863 nan 8.270 nan 0.000 0.437 28 A N 1.195 124.029 122.820 0.023 0.000 1.933 28 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 28 A C 1.979 179.565 177.584 0.004 0.000 1.175 28 A CA 1.140 53.185 52.037 0.014 0.000 0.628 28 A CB -0.258 18.748 19.000 0.009 0.000 0.814 28 A HN 0.105 nan 8.150 nan 0.000 0.444 29 R N -0.457 120.044 120.500 0.001 0.000 2.081 29 R HA -0.058 4.281 4.340 -0.001 0.000 0.235 29 R C 1.943 178.230 176.300 -0.020 0.000 1.131 29 R CA 1.465 57.559 56.100 -0.010 0.000 0.960 29 R CB -0.968 29.327 30.300 -0.008 0.000 0.856 29 R HN 0.613 nan 8.270 nan 0.000 0.436 30 I N 0.830 121.392 120.570 -0.014 0.000 2.202 30 I HA -0.209 3.961 4.170 -0.001 0.000 0.242 30 I C 2.557 178.629 176.117 -0.076 0.000 1.091 30 I CA 1.410 62.682 61.300 -0.047 0.000 1.368 30 I CB -0.433 37.565 38.000 -0.003 0.000 1.058 30 I HN 0.083 nan 8.210 nan 0.000 0.410 31 A N -0.028 122.779 122.820 -0.022 0.000 1.902 31 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 31 A C 2.314 179.881 177.584 -0.029 0.000 1.181 31 A CA 2.045 54.074 52.037 -0.014 0.000 0.623 31 A CB -0.713 18.300 19.000 0.022 0.000 0.818 31 A HN 0.513 nan 8.150 nan 0.000 0.443 32 E N -0.369 119.816 120.200 -0.025 0.000 2.012 32 E HA -0.271 4.078 4.350 -0.001 0.000 0.197 32 E C 2.325 178.902 176.600 -0.038 0.000 1.007 32 E CA 1.444 57.829 56.400 -0.025 0.000 0.816 32 E CB -0.232 29.455 29.700 -0.021 0.000 0.762 32 E HN 0.562 nan 8.360 nan 0.000 0.451 33 R N 0.184 120.654 120.500 -0.050 0.000 2.096 33 R HA -0.138 4.202 4.340 -0.001 0.000 0.240 33 R C 2.466 178.725 176.300 -0.067 0.000 1.139 33 R CA 1.663 57.728 56.100 -0.058 0.000 0.952 33 R CB -0.270 29.993 30.300 -0.062 0.000 0.854 33 R HN 0.286 nan 8.270 nan 0.000 0.436 34 L N 0.756 121.916 121.223 -0.105 0.000 2.478 34 L HA 0.041 4.381 4.340 -0.001 0.000 0.223 34 L C -0.003 176.827 176.870 -0.066 0.000 1.140 34 L CA 0.470 55.236 54.840 -0.125 0.000 0.842 34 L CB -0.283 41.609 42.059 -0.278 0.000 0.953 34 L HN 0.313 nan 8.230 nan 0.000 0.452 35 E N 1.183 121.356 120.200 -0.045 0.000 2.230 35 E HA -0.197 4.153 4.350 -0.001 0.000 0.206 35 E C -0.350 176.246 176.600 -0.006 0.000 1.309 35 E CA 0.206 56.595 56.400 -0.019 0.000 0.697 35 E CB -0.931 28.762 29.700 -0.011 0.000 1.146 35 E HN 0.491 nan 8.360 nan 0.000 0.363 36 Q N -0.048 119.751 119.800 -0.002 0.000 2.394 36 Q HA 0.401 4.741 4.340 -0.001 0.000 0.273 36 Q C 0.138 176.158 176.000 0.033 0.000 1.089 36 Q CA -0.519 55.301 55.803 0.028 0.000 0.812 36 Q CB 2.125 30.897 28.738 0.057 0.000 1.353 36 Q HN 0.290 nan 8.270 nan 0.000 0.438 37 S N -0.440 115.284 115.700 0.039 0.000 2.584 37 S HA 0.176 4.645 4.470 -0.001 0.000 0.270 37 S C 1.260 175.887 174.600 0.044 0.000 1.346 37 S CA 0.024 58.244 58.200 0.034 0.000 1.018 37 S CB 0.747 63.964 63.200 0.029 0.000 0.899 37 S HN 0.831 nan 8.310 nan 0.000 0.542 38 G N 1.132 109.953 108.800 0.035 0.000 2.422 38 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.218 38 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.218 38 G C -1.060 173.865 174.900 0.042 0.000 1.146 38 G CA 0.562 45.685 45.100 0.039 0.000 0.769 38 G HN 0.660 nan 8.290 nan 0.000 0.547 39 P HA 0.015 nan 4.420 nan 0.000 0.219 39 P C 2.003 179.323 177.300 0.033 0.000 1.150 39 P CA 1.284 64.401 63.100 0.027 0.000 0.814 39 P CB -0.006 31.707 31.700 0.021 0.000 0.787 40 T N -0.484 114.099 114.554 0.048 0.000 2.812 40 T HA -0.102 4.247 4.350 -0.001 0.000 0.264 40 T C 1.799 176.549 174.700 0.084 0.000 1.042 40 T CA 1.672 63.807 62.100 0.060 0.000 1.140 40 T CB -0.971 67.943 68.868 0.076 0.000 0.870 40 T HN -0.001 nan 8.240 nan 0.000 0.445 41 V N 0.375 120.369 119.914 0.134 0.000 2.358 41 V HA -0.092 4.028 4.120 -0.001 0.000 0.246 41 V C 2.528 178.667 176.094 0.075 0.000 1.047 41 V CA 2.129 64.551 62.300 0.204 0.000 1.035 41 V CB -1.290 30.693 31.823 0.267 0.000 0.658 41 V HN 0.454 nan 8.190 nan 0.000 0.452 42 S N 1.577 117.308 115.700 0.051 0.000 2.370 42 S HA -0.340 4.130 4.470 -0.001 0.000 0.226 42 S C 2.204 176.797 174.600 -0.011 0.000 1.033 42 S CA 2.325 60.537 58.200 0.020 0.000 1.011 42 S CB -0.546 62.666 63.200 0.019 0.000 0.852 42 S HN 0.952 nan 8.310 nan 0.000 0.457 43 Q N -0.854 118.936 119.800 -0.016 0.000 2.245 43 Q HA -0.008 4.331 4.340 -0.001 0.000 0.201 43 Q C 1.878 177.828 176.000 -0.083 0.000 0.955 43 Q CA 1.576 57.356 55.803 -0.037 0.000 0.870 43 Q CB -0.794 27.930 28.738 -0.024 0.000 0.945 43 Q HN 0.444 nan 8.270 nan 0.000 0.461 44 T N 0.982 115.454 114.554 -0.137 0.000 2.812 44 T HA -0.035 4.314 4.350 -0.001 0.000 0.264 44 T C 2.014 176.544 174.700 -0.284 0.000 1.042 44 T CA 1.094 63.023 62.100 -0.285 0.000 1.140 44 T CB -0.103 68.416 68.868 -0.581 0.000 0.870 44 T HN 0.088 nan 8.240 nan 0.000 0.445 45 V N 1.796 121.584 119.914 -0.209 0.000 2.427 45 V HA -0.140 3.980 4.120 -0.001 0.000 0.248 45 V C 2.880 178.928 176.094 -0.077 0.000 1.051 45 V CA 1.600 63.829 62.300 -0.119 0.000 1.048 45 V CB -1.110 30.697 31.823 -0.027 0.000 0.666 45 V HN 0.518 nan 8.190 nan 0.000 0.456 46 A N 1.310 124.092 122.820 -0.063 0.000 1.978 46 A HA -0.254 4.065 4.320 -0.001 0.000 0.220 46 A C 2.242 179.797 177.584 -0.049 0.000 1.170 46 A CA 2.245 54.256 52.037 -0.043 0.000 0.636 46 A CB -0.395 18.585 19.000 -0.033 0.000 0.810 46 A HN 0.742 nan 8.150 nan 0.000 0.448 47 R N -1.417 119.041 120.500 -0.070 0.000 2.254 47 R HA 0.325 4.664 4.340 -0.001 0.000 0.195 47 R C 1.686 177.948 176.300 -0.064 0.000 0.957 47 R CA 1.084 57.147 56.100 -0.062 0.000 1.024 47 R CB -0.449 29.812 30.300 -0.064 0.000 0.952 47 R HN 0.395 nan 8.270 nan 0.000 0.484 48 M N 0.704 120.254 119.600 -0.083 0.000 2.394 48 M HA 0.007 4.486 4.480 -0.001 0.000 0.264 48 M C 1.918 178.197 176.300 -0.036 0.000 1.073 48 M CA 1.496 56.757 55.300 -0.066 0.000 1.111 48 M CB 0.007 32.557 32.600 -0.084 0.000 1.401 48 M HN 0.338 nan 8.290 nan 0.000 0.448 49 E N 0.597 120.777 120.200 -0.033 0.000 2.152 49 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 49 E C 1.969 178.559 176.600 -0.016 0.000 0.983 49 E CA 0.764 57.153 56.400 -0.018 0.000 0.818 49 E CB 0.274 29.965 29.700 -0.017 0.000 0.758 49 E HN 0.383 nan 8.360 nan 0.000 0.467 50 R N 0.229 120.716 120.500 -0.022 0.000 2.193 50 R HA -0.046 4.294 4.340 -0.001 0.000 0.213 50 R C 0.743 177.033 176.300 -0.016 0.000 1.055 50 R CA 0.993 57.083 56.100 -0.018 0.000 0.995 50 R CB 0.179 30.467 30.300 -0.020 0.000 0.893 50 R HN 0.150 nan 8.270 nan 0.000 0.459 51 D N -0.582 119.807 120.400 -0.018 0.000 2.340 51 D HA 0.069 4.708 4.640 -0.001 0.000 0.220 51 D C 0.951 177.246 176.300 -0.008 0.000 1.039 51 D CA 0.620 54.611 54.000 -0.014 0.000 0.866 51 D CB 0.471 41.260 40.800 -0.018 0.000 0.913 51 D HN 0.330 nan 8.370 nan 0.000 0.523 52 G N 0.898 109.694 108.800 -0.006 0.000 2.176 52 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.252 52 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.252 52 G C 0.843 175.746 174.900 0.005 0.000 1.024 52 G CA 0.367 45.467 45.100 -0.001 0.000 0.755 52 G HN 0.409 nan 8.290 nan 0.000 0.507 53 L N -1.741 119.484 121.223 0.004 0.000 2.463 53 L HA 0.501 4.840 4.340 -0.001 0.000 0.219 53 L C 1.066 177.949 176.870 0.021 0.000 1.088 53 L CA 0.310 55.158 54.840 0.014 0.000 0.849 53 L CB 0.536 42.602 42.059 0.011 0.000 1.012 53 L HN 0.227 nan 8.230 nan 0.000 0.468 54 V N -0.740 119.182 119.914 0.013 0.000 3.178 54 V HA 0.518 4.637 4.120 -0.001 0.000 0.302 54 V C -1.548 174.552 176.094 0.011 0.000 1.262 54 V CA -0.689 61.622 62.300 0.019 0.000 1.030 54 V CB 3.456 35.293 31.823 0.024 0.000 1.074 54 V HN -0.299 nan 8.190 nan 0.000 0.438 55 V N 4.307 124.229 119.914 0.013 0.000 2.686 55 V HA 0.578 4.698 4.120 -0.001 0.000 0.306 55 V C -0.868 175.232 176.094 0.011 0.000 1.065 55 V CA -0.389 61.916 62.300 0.009 0.000 0.894 55 V CB 2.415 34.242 31.823 0.007 0.000 1.004 55 V HN 0.665 nan 8.190 nan 0.000 0.424 56 V N 7.108 127.028 119.914 0.009 0.000 2.387 56 V HA 0.545 4.665 4.120 -0.001 0.000 0.260 56 V C 0.973 177.072 176.094 0.008 0.000 1.054 56 V CA 0.200 62.506 62.300 0.010 0.000 0.967 56 V CB 0.719 32.547 31.823 0.009 0.000 1.036 56 V HN 1.080 nan 8.190 nan 0.000 0.481 57 A N 4.560 127.385 122.820 0.008 0.000 2.429 57 A HA 0.310 4.630 4.320 -0.001 0.000 0.242 57 A C 1.746 179.333 177.584 0.005 0.000 1.088 57 A CA 0.398 52.439 52.037 0.006 0.000 0.784 57 A CB 0.096 19.099 19.000 0.005 0.000 1.038 57 A HN 1.112 nan 8.150 nan 0.000 0.501 58 S N 0.736 116.438 115.700 0.004 0.000 2.392 58 S HA -0.238 4.231 4.470 -0.001 0.000 0.232 58 S C 1.018 175.619 174.600 0.003 0.000 1.041 58 S CA 1.664 59.865 58.200 0.003 0.000 1.026 58 S CB -0.635 62.566 63.200 0.002 0.000 0.845 58 S HN 0.867 nan 8.310 nan 0.000 0.465 59 D N 0.893 121.294 120.400 0.003 0.000 2.352 59 D HA 0.115 4.754 4.640 -0.001 0.000 0.232 59 D C 1.144 177.447 176.300 0.005 0.000 1.055 59 D CA 0.741 54.743 54.000 0.003 0.000 0.891 59 D CB -0.864 39.937 40.800 0.002 0.000 0.897 59 D HN 0.688 nan 8.370 nan 0.000 0.529 60 R N -0.187 120.317 120.500 0.006 0.000 3.878 60 R HA -0.168 4.171 4.340 -0.001 0.000 0.330 60 R C 0.616 176.923 176.300 0.012 0.000 1.186 60 R CA 1.069 57.174 56.100 0.009 0.000 0.885 60 R CB -3.404 26.901 30.300 0.009 0.000 1.377 60 R HN 0.761 nan 8.270 nan 0.000 0.523 61 S N -0.515 115.191 115.700 0.010 0.000 2.617 61 S HA 0.818 5.288 4.470 -0.001 0.000 0.283 61 S C 0.346 174.955 174.600 0.015 0.000 1.189 61 S CA -0.683 57.524 58.200 0.011 0.000 1.036 61 S CB 1.844 65.047 63.200 0.006 0.000 1.014 61 S HN 0.764 nan 8.310 nan 0.000 0.522 62 L N 2.260 123.496 121.223 0.022 0.000 2.283 62 L HA 0.359 4.699 4.340 -0.001 0.000 0.287 62 L C 0.397 177.281 176.870 0.023 0.000 1.073 62 L CA -0.245 54.612 54.840 0.027 0.000 0.822 62 L CB 0.361 42.447 42.059 0.045 0.000 1.186 62 L HN 0.671 nan 8.230 nan 0.000 0.436 63 Q N 4.109 123.920 119.800 0.019 0.000 2.331 63 Q HA 0.426 4.766 4.340 -0.001 0.000 0.257 63 Q C -0.503 175.510 176.000 0.023 0.000 0.957 63 Q CA -0.348 55.464 55.803 0.016 0.000 0.923 63 Q CB 2.055 30.799 28.738 0.010 0.000 1.212 63 Q HN 0.586 nan 8.270 nan 0.000 0.443 64 M N 2.172 121.790 119.600 0.029 0.000 2.228 64 M HA 0.096 4.575 4.480 -0.001 0.000 0.351 64 M C 0.701 177.020 176.300 0.032 0.000 1.233 64 M CA -0.037 55.286 55.300 0.039 0.000 1.129 64 M CB 0.642 33.277 32.600 0.058 0.000 1.604 64 M HN 0.615 nan 8.290 nan 0.000 0.457 65 T N 0.288 114.859 114.554 0.029 0.000 2.788 65 T HA 0.231 4.580 4.350 -0.001 0.000 0.287 65 T C -2.070 172.648 174.700 0.029 0.000 1.007 65 T CA -1.502 60.612 62.100 0.024 0.000 1.005 65 T CB 0.482 69.361 68.868 0.018 0.000 1.012 65 T HN 0.388 nan 8.240 nan 0.000 0.530 66 P HA -0.075 nan 4.420 nan 0.000 0.216 66 P C 1.640 178.959 177.300 0.032 0.000 1.153 66 P CA 1.248 64.365 63.100 0.028 0.000 0.858 66 P CB -0.248 31.465 31.700 0.021 0.000 0.789 67 T N -1.368 113.201 114.554 0.026 0.000 2.777 67 T HA -0.089 4.260 4.350 -0.001 0.000 0.266 67 T C 2.022 176.742 174.700 0.033 0.000 1.040 67 T CA 1.708 63.823 62.100 0.025 0.000 1.141 67 T CB -1.308 67.571 68.868 0.018 0.000 0.868 67 T HN 0.178 nan 8.240 nan 0.000 0.444 68 G N 1.237 110.059 108.800 0.037 0.000 2.418 68 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 68 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 68 G C 1.577 176.518 174.900 0.068 0.000 1.158 68 G CA 0.779 45.907 45.100 0.048 0.000 0.771 68 G HN 0.430 nan 8.290 nan 0.000 0.545 69 R N -0.323 120.221 120.500 0.073 0.000 2.092 69 R HA -0.038 4.301 4.340 -0.001 0.000 0.231 69 R C 2.539 178.900 176.300 0.100 0.000 1.119 69 R CA 1.710 57.874 56.100 0.107 0.000 0.970 69 R CB -0.412 29.945 30.300 0.095 0.000 0.864 69 R HN 0.294 nan 8.270 nan 0.000 0.440 70 T N 1.436 116.029 114.554 0.065 0.000 2.777 70 T HA -0.124 4.225 4.350 -0.001 0.000 0.266 70 T C 1.556 176.275 174.700 0.033 0.000 1.040 70 T CA 1.127 63.256 62.100 0.047 0.000 1.141 70 T CB -0.153 68.736 68.868 0.035 0.000 0.868 70 T HN 0.123 nan 8.240 nan 0.000 0.444 71 L N 1.524 122.769 121.223 0.036 0.000 2.027 71 L HA 0.159 4.498 4.340 -0.001 0.000 0.206 71 L C 2.613 179.493 176.870 0.018 0.000 1.074 71 L CA 1.843 56.701 54.840 0.029 0.000 0.745 71 L CB -1.203 40.878 42.059 0.035 0.000 0.898 71 L HN 0.209 nan 8.230 nan 0.000 0.433 72 A N -1.506 121.335 122.820 0.035 0.000 1.908 72 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 72 A C 2.258 179.734 177.584 -0.179 0.000 1.181 72 A CA 2.437 54.475 52.037 0.002 0.000 0.627 72 A CB -1.267 17.818 19.000 0.142 0.000 0.818 72 A HN 0.520 nan 8.150 nan 0.000 0.445 73 T N 0.183 114.663 114.554 -0.123 0.000 2.788 73 T HA -0.005 4.344 4.350 -0.001 0.000 0.268 73 T C 2.177 176.789 174.700 -0.146 0.000 1.044 73 T CA 1.535 63.518 62.100 -0.196 0.000 1.139 73 T CB -0.397 68.468 68.868 -0.006 0.000 0.867 73 T HN 0.611 nan 8.240 nan 0.000 0.454 74 A N 0.986 123.766 122.820 -0.067 0.000 1.898 74 A HA -0.004 4.316 4.320 -0.001 0.000 0.216 74 A C 2.576 180.138 177.584 -0.038 0.000 1.181 74 A CA 1.162 53.178 52.037 -0.034 0.000 0.620 74 A CB -0.916 18.082 19.000 -0.003 0.000 0.819 74 A HN 0.352 nan 8.150 nan 0.000 0.442 75 V N -0.058 119.830 119.914 -0.044 0.000 2.295 75 V HA -0.304 3.815 4.120 -0.001 0.000 0.246 75 V C 2.658 178.715 176.094 -0.061 0.000 1.049 75 V CA 2.060 64.348 62.300 -0.020 0.000 1.024 75 V CB -0.696 31.132 31.823 0.010 0.000 0.648 75 V HN 0.513 nan 8.190 nan 0.000 0.447 76 M N -0.676 118.809 119.600 -0.192 0.000 2.175 76 M HA -0.133 4.346 4.480 -0.001 0.000 0.264 76 M C 2.382 178.634 176.300 -0.080 0.000 1.063 76 M CA 1.569 56.737 55.300 -0.219 0.000 1.119 76 M CB -0.909 31.364 32.600 -0.545 0.000 1.377 76 M HN 0.311 nan 8.290 nan 0.000 0.415 77 R N 0.774 121.225 120.500 -0.082 0.000 2.073 77 R HA -0.163 4.176 4.340 -0.001 0.000 0.234 77 R C 2.098 178.408 176.300 0.017 0.000 1.134 77 R CA 1.639 57.727 56.100 -0.021 0.000 0.952 77 R CB -0.004 30.283 30.300 -0.022 0.000 0.850 77 R HN 0.285 nan 8.270 nan 0.000 0.433 78 K N -0.969 119.443 120.400 0.021 0.000 2.032 78 K HA -0.251 4.068 4.320 -0.001 0.000 0.209 78 K C 2.141 178.771 176.600 0.050 0.000 1.048 78 K CA 2.045 58.356 56.287 0.039 0.000 0.927 78 K CB -0.464 32.060 32.500 0.041 0.000 0.712 78 K HN 0.396 nan 8.250 nan 0.000 0.441 79 H N 0.910 119.949 119.070 -0.052 0.000 2.319 79 H HA -0.075 4.480 4.556 -0.002 0.000 0.297 79 H C 1.990 177.286 175.328 -0.052 0.000 1.097 79 H CA 1.860 57.864 56.048 -0.074 0.000 1.285 79 H CB 0.231 29.929 29.762 -0.106 0.000 1.368 79 H HN 0.056 nan 8.280 nan 0.000 0.495 80 R N -0.239 120.365 120.500 0.174 0.000 2.148 80 R HA -0.022 4.317 4.340 -0.001 0.000 0.223 80 R C 2.405 178.712 176.300 0.012 0.000 1.088 80 R CA 1.102 57.275 56.100 0.122 0.000 0.985 80 R CB 0.000 30.378 30.300 0.131 0.000 0.880 80 R HN 0.377 nan 8.270 nan 0.000 0.451 81 L N -0.047 121.179 121.223 0.004 0.000 2.217 81 L HA -0.036 4.303 4.340 -0.001 0.000 0.211 81 L C 2.544 179.391 176.870 -0.038 0.000 1.107 81 L CA 0.698 55.533 54.840 -0.009 0.000 0.783 81 L CB -0.386 41.681 42.059 0.013 0.000 0.919 81 L HN 0.206 nan 8.230 nan 0.000 0.442 82 A N 0.145 122.925 122.820 -0.067 0.000 1.873 82 A HA -0.204 4.115 4.320 -0.001 0.000 0.215 82 A C 2.139 179.562 177.584 -0.268 0.000 1.186 82 A CA 1.459 53.411 52.037 -0.143 0.000 0.616 82 A CB -0.370 18.527 19.000 -0.173 0.000 0.823 82 A HN 0.395 nan 8.150 nan 0.000 0.442 83 E N -0.540 119.511 120.200 -0.249 0.000 2.058 83 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 83 E C 2.373 178.857 176.600 -0.194 0.000 0.997 83 E CA 1.073 57.341 56.400 -0.219 0.000 0.801 83 E CB -0.192 29.446 29.700 -0.103 0.000 0.746 83 E HN 0.361 nan 8.360 nan 0.000 0.450 84 R N 0.473 120.889 120.500 -0.139 0.000 2.083 84 R HA -0.169 4.170 4.340 -0.001 0.000 0.237 84 R C 2.538 178.771 176.300 -0.111 0.000 1.137 84 R CA 0.921 56.952 56.100 -0.116 0.000 0.951 84 R CB -0.791 29.467 30.300 -0.071 0.000 0.851 84 R HN 0.197 nan 8.270 nan 0.000 0.434 85 L N 1.266 122.427 121.223 -0.103 0.000 2.012 85 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 85 L C 2.176 178.968 176.870 -0.131 0.000 1.073 85 L CA 1.610 56.401 54.840 -0.082 0.000 0.748 85 L CB -0.526 41.515 42.059 -0.031 0.000 0.891 85 L HN 0.097 nan 8.230 nan 0.000 0.431 86 L N -0.923 120.161 121.223 -0.232 0.000 2.141 86 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 86 L C 2.418 179.187 176.870 -0.169 0.000 1.094 86 L CA 1.681 56.365 54.840 -0.259 0.000 0.763 86 L CB -1.039 40.786 42.059 -0.390 0.000 0.908 86 L HN 0.545 nan 8.230 nan 0.000 0.437 87 T N -4.587 109.872 114.554 -0.159 0.000 2.866 87 T HA -0.047 4.303 4.350 -0.001 0.000 0.250 87 T C 1.493 176.135 174.700 -0.097 0.000 1.033 87 T CA 0.680 62.701 62.100 -0.131 0.000 1.145 87 T CB -0.271 68.496 68.868 -0.169 0.000 0.866 87 T HN 0.105 nan 8.240 nan 0.000 0.434 88 D N 1.479 121.824 120.400 -0.092 0.000 2.097 88 D HA 0.029 4.668 4.640 -0.001 0.000 0.197 88 D C 2.123 178.395 176.300 -0.047 0.000 0.984 88 D CA 0.809 54.770 54.000 -0.064 0.000 0.826 88 D CB -0.088 40.677 40.800 -0.058 0.000 0.973 88 D HN 0.320 nan 8.370 nan 0.000 0.460 89 I N 0.441 120.984 120.570 -0.044 0.000 2.499 89 I HA 0.002 4.172 4.170 -0.001 0.000 0.243 89 I C 2.553 178.658 176.117 -0.021 0.000 1.085 89 I CA 0.446 61.732 61.300 -0.024 0.000 1.422 89 I CB -0.871 37.123 38.000 -0.010 0.000 1.165 89 I HN -0.050 nan 8.210 nan 0.000 0.440 90 I N 0.906 121.457 120.570 -0.031 0.000 2.353 90 I HA -0.081 4.088 4.170 -0.001 0.000 0.248 90 I C 1.625 177.723 176.117 -0.031 0.000 1.119 90 I CA 1.164 62.450 61.300 -0.023 0.000 1.417 90 I CB -0.548 37.433 38.000 -0.032 0.000 1.078 90 I HN 0.504 nan 8.210 nan 0.000 0.421 91 G N 1.783 110.554 108.800 -0.049 0.000 2.137 91 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.237 91 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.237 91 G C 0.064 174.938 174.900 -0.043 0.000 1.002 91 G CA -0.027 45.047 45.100 -0.043 0.000 0.702 91 G HN 0.257 nan 8.290 nan 0.000 0.515 92 L N 1.038 122.224 121.223 -0.061 0.000 2.456 92 L HA 0.532 4.871 4.340 -0.001 0.000 0.272 92 L C 0.742 177.587 176.870 -0.041 0.000 1.189 92 L CA -0.221 54.587 54.840 -0.055 0.000 0.846 92 L CB 0.663 42.668 42.059 -0.090 0.000 1.111 92 L HN 0.290 nan 8.230 nan 0.000 0.475 93 D N 3.278 123.666 120.400 -0.020 0.000 2.586 93 D HA -0.161 4.478 4.640 -0.001 0.000 0.234 93 D C 1.200 177.507 176.300 0.012 0.000 1.132 93 D CA 0.308 54.305 54.000 -0.004 0.000 0.860 93 D CB 0.476 41.279 40.800 0.005 0.000 1.159 93 D HN 0.571 nan 8.370 nan 0.000 0.490 94 I N 3.928 124.512 120.570 0.022 0.000 2.502 94 I HA -0.242 3.928 4.170 -0.001 0.000 0.258 94 I C 1.454 177.655 176.117 0.140 0.000 1.172 94 I CA 1.241 62.584 61.300 0.071 0.000 1.430 94 I CB -0.347 37.687 38.000 0.057 0.000 1.086 94 I HN 0.464 nan 8.210 nan 0.000 0.440 95 N N 0.183 118.931 118.700 0.080 0.000 2.463 95 N HA -0.051 4.688 4.740 -0.001 0.000 0.181 95 N C 1.367 176.913 175.510 0.060 0.000 1.078 95 N CA 0.658 53.748 53.050 0.068 0.000 0.902 95 N CB 0.108 38.617 38.487 0.036 0.000 0.970 95 N HN 0.522 nan 8.380 nan 0.000 0.451 96 K N 0.032 120.465 120.400 0.054 0.000 2.370 96 K HA 0.176 4.495 4.320 -0.001 0.000 0.194 96 K C 1.836 178.454 176.600 0.030 0.000 1.070 96 K CA -0.001 56.306 56.287 0.033 0.000 0.998 96 K CB 0.532 33.037 32.500 0.008 0.000 0.911 96 K HN -0.158 nan 8.250 nan 0.000 0.533 97 V N 1.552 121.503 119.914 0.063 0.000 2.278 97 V HA -0.345 3.774 4.120 -0.001 0.000 0.251 97 V C 2.286 178.410 176.094 0.049 0.000 1.062 97 V CA 2.405 64.728 62.300 0.037 0.000 1.038 97 V CB -0.623 31.260 31.823 0.101 0.000 0.646 97 V HN 0.406 nan 8.190 nan 0.000 0.447 98 H N -0.047 119.082 119.070 0.098 0.000 2.353 98 H HA -0.153 4.402 4.556 -0.001 0.000 0.300 98 H C 2.079 177.397 175.328 -0.018 0.000 1.090 98 H CA 1.995 58.059 56.048 0.027 0.000 1.327 98 H CB -0.071 29.601 29.762 -0.150 0.000 1.383 98 H HN 0.434 nan 8.280 nan 0.000 0.508 99 D N -0.413 120.024 120.400 0.062 0.000 2.269 99 D HA -0.109 4.530 4.640 -0.001 0.000 0.208 99 D C 1.874 178.140 176.300 -0.056 0.000 0.963 99 D CA 0.892 54.907 54.000 0.026 0.000 0.864 99 D CB 0.073 40.917 40.800 0.073 0.000 0.936 99 D HN 0.530 nan 8.370 nan 0.000 0.505 100 E N 1.032 121.156 120.200 -0.126 0.000 2.086 100 E HA 0.006 4.356 4.350 -0.001 0.000 0.190 100 E C 1.940 178.330 176.600 -0.351 0.000 0.975 100 E CA 0.885 57.167 56.400 -0.196 0.000 0.813 100 E CB -0.059 29.457 29.700 -0.305 0.000 0.768 100 E HN 0.090 nan 8.360 nan 0.000 0.457 101 A N -0.093 122.442 122.820 -0.475 0.000 2.015 101 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 101 A C 2.259 179.572 177.584 -0.452 0.000 1.163 101 A CA 1.483 53.159 52.037 -0.602 0.000 0.646 101 A CB -0.460 18.018 19.000 -0.869 0.000 0.806 101 A HN 0.245 nan 8.150 nan 0.000 0.448 102 S N -0.632 114.886 115.700 -0.302 0.000 2.447 102 S HA -0.073 4.396 4.470 -0.001 0.000 0.233 102 S C 1.938 176.484 174.600 -0.091 0.000 1.006 102 S CA 1.090 59.231 58.200 -0.098 0.000 0.957 102 S CB -0.154 63.018 63.200 -0.046 0.000 0.773 102 S HN 0.637 nan 8.310 nan 0.000 0.507 103 R N -0.956 119.551 120.500 0.012 0.000 2.146 103 R HA 0.087 4.426 4.340 -0.001 0.000 0.206 103 R C 1.614 178.010 176.300 0.161 0.000 1.049 103 R CA 0.466 56.637 56.100 0.118 0.000 1.029 103 R CB -0.121 30.298 30.300 0.198 0.000 0.949 103 R HN 0.373 nan 8.270 nan 0.000 0.471 104 W N 2.485 123.707 121.300 -0.130 0.000 2.425 104 W HA -0.097 4.562 4.660 -0.002 0.000 0.277 104 W C 2.017 178.463 176.519 -0.121 0.000 1.231 104 W CA 1.031 58.313 57.345 -0.105 0.000 1.248 104 W CB -0.366 29.023 29.460 -0.118 0.000 1.117 104 W HN 0.256 nan 8.180 nan 0.000 0.568 105 E N -0.775 119.430 120.200 0.009 0.000 2.267 105 E HA -0.242 4.107 4.350 -0.001 0.000 0.197 105 E C 1.279 177.859 176.600 -0.034 0.000 0.998 105 E CA 1.558 57.917 56.400 -0.068 0.000 0.830 105 E CB -0.654 28.960 29.700 -0.143 0.000 0.751 105 E HN 0.314 nan 8.360 nan 0.000 0.491 106 H N 0.233 119.349 119.070 0.077 0.000 2.563 106 H HA 0.087 4.644 4.556 0.000 0.000 0.264 106 H C 1.937 177.274 175.328 0.014 0.000 0.957 106 H CA 1.180 57.255 56.048 0.044 0.000 1.173 106 H CB 1.057 30.845 29.762 0.044 0.000 1.420 106 H HN 0.334 nan 8.280 nan 0.000 0.551 107 V N -2.824 117.150 119.914 0.099 0.000 3.556 107 V HA 0.260 4.379 4.120 -0.001 0.000 0.287 107 V C 0.844 176.924 176.094 -0.023 0.000 1.422 107 V CA -0.240 62.067 62.300 0.011 0.000 1.038 107 V CB 0.144 31.931 31.823 -0.060 0.000 0.850 107 V HN 0.041 nan 8.190 nan 0.000 0.437 108 M N 3.461 123.065 119.600 0.008 0.000 2.184 108 M HA 0.442 4.921 4.480 -0.001 0.000 0.351 108 M C 0.524 176.833 176.300 0.015 0.000 1.395 108 M CA 0.155 55.460 55.300 0.009 0.000 1.117 108 M CB 0.933 33.569 32.600 0.060 0.000 1.708 108 M HN 0.632 nan 8.290 nan 0.000 0.468 109 S N 2.564 118.264 115.700 0.001 0.000 2.632 109 S HA 0.202 4.671 4.470 -0.001 0.000 0.267 109 S C 0.370 174.976 174.600 0.010 0.000 1.276 109 S CA -0.518 57.684 58.200 0.004 0.000 0.998 109 S CB 1.084 64.281 63.200 -0.006 0.000 0.953 109 S HN 0.802 nan 8.310 nan 0.000 0.547 110 D N 1.084 121.490 120.400 0.009 0.000 2.144 110 D HA -0.055 4.585 4.640 -0.001 0.000 0.199 110 D C 1.767 178.072 176.300 0.008 0.000 0.984 110 D CA 1.700 55.706 54.000 0.010 0.000 0.834 110 D CB -0.192 40.612 40.800 0.008 0.000 0.955 110 D HN 0.758 nan 8.370 nan 0.000 0.465 111 E N -0.082 120.121 120.200 0.005 0.000 2.085 111 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 111 E C 2.185 178.789 176.600 0.006 0.000 0.994 111 E CA 0.525 56.927 56.400 0.003 0.000 0.801 111 E CB -0.323 29.377 29.700 -0.001 0.000 0.743 111 E HN 0.110 nan 8.360 nan 0.000 0.453 112 V N 1.353 121.271 119.914 0.006 0.000 2.358 112 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 112 V C 2.018 178.125 176.094 0.021 0.000 1.047 112 V CA 1.919 64.226 62.300 0.012 0.000 1.035 112 V CB -0.462 31.367 31.823 0.010 0.000 0.658 112 V HN 0.279 nan 8.190 nan 0.000 0.452 113 E N -0.090 120.123 120.200 0.022 0.000 2.085 113 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 113 E C 2.444 179.054 176.600 0.017 0.000 0.994 113 E CA 1.308 57.722 56.400 0.023 0.000 0.801 113 E CB -0.225 29.487 29.700 0.021 0.000 0.743 113 E HN 0.561 nan 8.360 nan 0.000 0.453 114 R N 0.433 120.941 120.500 0.014 0.000 2.081 114 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 114 R C 2.408 178.715 176.300 0.011 0.000 1.131 114 R CA 0.911 57.018 56.100 0.011 0.000 0.960 114 R CB -0.127 30.178 30.300 0.009 0.000 0.856 114 R HN 0.016 nan 8.270 nan 0.000 0.436 115 R N 0.831 121.338 120.500 0.012 0.000 2.096 115 R HA -0.056 4.283 4.340 -0.001 0.000 0.235 115 R C 2.312 178.620 176.300 0.014 0.000 1.127 115 R CA 1.071 57.178 56.100 0.012 0.000 0.968 115 R CB -0.725 29.582 30.300 0.012 0.000 0.861 115 R HN 0.295 nan 8.270 nan 0.000 0.440 116 L N 0.053 121.287 121.223 0.018 0.000 1.994 116 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 116 L C 2.416 179.293 176.870 0.011 0.000 1.071 116 L CA 1.022 55.873 54.840 0.019 0.000 0.745 116 L CB -0.559 41.516 42.059 0.026 0.000 0.892 116 L HN -0.063 nan 8.230 nan 0.000 0.431 117 V N -0.011 119.909 119.914 0.011 0.000 2.546 117 V HA -0.344 3.775 4.120 -0.001 0.000 0.254 117 V C 2.460 178.557 176.094 0.006 0.000 1.076 117 V CA 1.850 64.155 62.300 0.008 0.000 1.087 117 V CB -0.484 31.344 31.823 0.009 0.000 0.674 117 V HN 0.407 nan 8.190 nan 0.000 0.470 118 K N -0.395 120.009 120.400 0.007 0.000 2.166 118 K HA -0.024 4.295 4.320 -0.001 0.000 0.201 118 K C 1.924 178.526 176.600 0.004 0.000 1.052 118 K CA 1.208 57.498 56.287 0.006 0.000 0.969 118 K CB 0.281 32.785 32.500 0.006 0.000 0.761 118 K HN 0.475 nan 8.250 nan 0.000 0.459 119 V N -0.513 119.404 119.914 0.005 0.000 3.052 119 V HA 0.186 4.305 4.120 -0.001 0.000 0.254 119 V C 0.725 176.819 176.094 0.000 0.000 1.100 119 V CA 0.189 62.491 62.300 0.004 0.000 1.112 119 V CB -0.342 31.485 31.823 0.007 0.000 0.738 119 V HN -0.007 nan 8.190 nan 0.000 0.469 120 L N 0.836 122.059 121.223 -0.001 0.000 2.350 120 L HA 0.519 4.859 4.340 -0.001 0.000 0.275 120 L C 2.002 178.867 176.870 -0.008 0.000 1.099 120 L CA 0.329 55.164 54.840 -0.008 0.000 0.808 120 L CB 1.152 43.204 42.059 -0.011 0.000 1.149 120 L HN 0.280 nan 8.230 nan 0.000 0.442 121 K N 1.944 122.336 120.400 -0.012 0.000 2.057 121 K HA -0.100 4.220 4.320 -0.001 0.000 0.207 121 K C 0.648 177.241 176.600 -0.011 0.000 1.049 121 K CA 1.675 57.955 56.287 -0.011 0.000 0.931 121 K CB -0.201 32.291 32.500 -0.015 0.000 0.714 121 K HN 0.792 nan 8.250 nan 0.000 0.440 122 D N -0.511 119.880 120.400 -0.015 0.000 2.936 122 D HA 0.279 4.918 4.640 -0.001 0.000 0.238 122 D C -0.389 175.902 176.300 -0.014 0.000 1.248 122 D CA 0.028 54.020 54.000 -0.013 0.000 0.903 122 D CB 2.240 43.030 40.800 -0.016 0.000 1.544 122 D HN 0.159 nan 8.370 nan 0.000 0.543 123 V N 1.550 121.460 119.914 -0.007 0.000 3.070 123 V HA 0.169 4.288 4.120 -0.001 0.000 0.345 123 V C 1.406 177.503 176.094 0.004 0.000 1.403 123 V CA 0.539 62.837 62.300 -0.003 0.000 1.155 123 V CB -0.168 31.655 31.823 0.001 0.000 1.140 123 V HN 0.453 nan 8.190 nan 0.000 0.505 124 S N 0.475 116.177 115.700 0.004 0.000 2.414 124 S HA 0.240 4.709 4.470 -0.001 0.000 0.227 124 S C 1.014 175.625 174.600 0.017 0.000 1.022 124 S CA 0.148 58.355 58.200 0.011 0.000 0.958 124 S CB -0.020 63.185 63.200 0.009 0.000 0.797 124 S HN 0.704 nan 8.310 nan 0.000 0.493 125 R N 0.839 121.344 120.500 0.009 0.000 2.808 125 R HA 0.558 4.897 4.340 -0.001 0.000 0.272 125 R C -0.779 175.521 176.300 0.000 0.000 0.995 125 R CA -0.341 55.768 56.100 0.015 0.000 0.917 125 R CB 1.957 32.263 30.300 0.011 0.000 1.217 125 R HN 0.393 nan 8.270 nan 0.000 0.471 126 S N 0.559 116.270 115.700 0.018 0.000 2.652 126 S HA 0.299 4.768 4.470 -0.001 0.000 0.270 126 S C -1.642 172.893 174.600 -0.109 0.000 1.243 126 S CA -1.087 57.105 58.200 -0.013 0.000 0.999 126 S CB 1.238 64.498 63.200 0.099 0.000 0.973 126 S HN 0.469 nan 8.310 nan 0.000 0.544 127 P HA -0.004 nan 4.420 nan 0.000 0.231 127 P C 0.218 177.250 177.300 -0.446 0.000 1.158 127 P CA 0.838 63.683 63.100 -0.425 0.000 0.763 127 P CB -0.225 31.107 31.700 -0.613 0.000 0.805 128 F N -0.442 119.526 119.950 0.031 0.000 2.660 128 F HA 0.411 4.937 4.527 -0.001 0.000 0.302 128 F C 1.938 177.753 175.800 0.025 0.000 1.103 128 F CA 0.445 58.463 58.000 0.031 0.000 1.340 128 F CB -0.536 38.496 39.000 0.053 0.000 1.048 128 F HN 0.067 nan 8.300 nan 0.000 0.551 129 G N -0.278 108.586 108.800 0.107 0.000 2.213 129 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.236 129 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.236 129 G C 0.289 175.236 174.900 0.080 0.000 0.991 129 G CA -0.386 44.762 45.100 0.079 0.000 0.629 129 G HN 0.275 nan 8.290 nan 0.000 0.517 130 N N 2.069 120.835 118.700 0.110 0.000 2.509 130 N HA 0.507 5.246 4.740 -0.001 0.000 0.287 130 N C -2.438 173.125 175.510 0.089 0.000 1.121 130 N CA -1.266 51.845 53.050 0.102 0.000 0.977 130 N CB 1.834 40.398 38.487 0.129 0.000 1.167 130 N HN 0.184 nan 8.380 nan 0.000 0.476 131 P HA 0.199 nan 4.420 nan 0.000 0.274 131 P C -0.273 177.076 177.300 0.081 0.000 1.231 131 P CA -0.046 63.095 63.100 0.070 0.000 0.790 131 P CB 1.013 32.752 31.700 0.065 0.000 0.951 132 I N 4.455 125.061 120.570 0.059 0.000 2.301 132 I HA 0.199 4.368 4.170 -0.001 0.000 0.292 132 I C -1.550 174.596 176.117 0.048 0.000 1.046 132 I CA -2.138 59.192 61.300 0.050 0.000 1.282 132 I CB 1.042 39.062 38.000 0.033 0.000 1.409 132 I HN 0.187 nan 8.210 nan 0.000 0.484 133 P HA 0.187 nan 4.420 nan 0.000 0.279 133 P C 0.530 177.844 177.300 0.023 0.000 1.252 133 P CA -0.005 63.128 63.100 0.056 0.000 0.811 133 P CB 1.287 33.045 31.700 0.097 0.000 1.035 134 G N 0.975 109.797 108.800 0.036 0.000 2.179 134 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.257 134 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.257 134 G C 0.770 175.682 174.900 0.019 0.000 1.010 134 G CA 0.367 45.481 45.100 0.025 0.000 0.736 134 G HN 0.480 nan 8.290 nan 0.000 0.513 135 L N 0.541 121.777 121.223 0.022 0.000 2.131 135 L HA -0.051 4.289 4.340 -0.001 0.000 0.210 135 L C 2.885 179.765 176.870 0.017 0.000 1.092 135 L CA 1.792 56.642 54.840 0.018 0.000 0.759 135 L CB -0.443 41.627 42.059 0.018 0.000 0.903 135 L HN 0.590 nan 8.230 nan 0.000 0.435 136 D N 0.060 120.472 120.400 0.019 0.000 2.158 136 D HA -0.267 4.372 4.640 -0.001 0.000 0.197 136 D C 1.385 177.695 176.300 0.017 0.000 0.995 136 D CA 1.289 55.300 54.000 0.018 0.000 0.846 136 D CB -0.394 40.419 40.800 0.022 0.000 0.941 136 D HN 0.480 nan 8.370 nan 0.000 0.456 137 E N 0.206 120.416 120.200 0.017 0.000 2.472 137 E HA -0.004 4.346 4.350 -0.001 0.000 0.200 137 E C 1.661 178.268 176.600 0.012 0.000 1.046 137 E CA 0.234 56.642 56.400 0.015 0.000 0.871 137 E CB 0.131 29.840 29.700 0.014 0.000 0.806 137 E HN 0.493 nan 8.360 nan 0.000 0.533 138 L N 0.018 121.249 121.223 0.012 0.000 2.872 138 L HA 0.246 4.585 4.340 -0.001 0.000 0.245 138 L C 0.791 177.667 176.870 0.010 0.000 1.211 138 L CA -0.178 54.668 54.840 0.011 0.000 1.013 138 L CB 0.227 42.292 42.059 0.011 0.000 1.326 138 L HN 0.053 nan 8.230 nan 0.000 0.525 139 G N 1.063 109.869 108.800 0.011 0.000 2.314 139 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.292 139 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.292 139 G C -0.241 174.665 174.900 0.010 0.000 1.059 139 G CA 0.386 45.492 45.100 0.010 0.000 0.982 139 G HN 0.192 nan 8.290 nan 0.000 0.505 149 G N 0.370 109.178 108.800 0.015 0.000 2.710 149 G HA2 0.395 4.354 3.960 -0.001 0.000 0.668 149 G HA3 0.395 4.354 3.960 -0.001 0.000 0.668 149 G C -0.044 174.860 174.900 0.008 0.000 1.320 149 G CA 0.049 45.155 45.100 0.011 0.000 0.860 149 G HN 1.406 nan 8.290 nan 0.000 0.538 150 T N 1.181 115.737 114.554 0.004 0.000 2.856 150 T HA 0.561 4.910 4.350 -0.001 0.000 0.292 150 T C 0.937 175.634 174.700 -0.005 0.000 0.980 150 T CA -0.072 62.026 62.100 -0.003 0.000 1.091 150 T CB 0.770 69.634 68.868 -0.006 0.000 0.936 150 T HN 0.813 nan 8.240 nan 0.000 0.503 151 R N 2.237 122.730 120.500 -0.012 0.000 2.491 151 R HA 0.339 4.678 4.340 -0.001 0.000 0.283 151 R C 1.558 177.838 176.300 -0.034 0.000 1.072 151 R CA -0.708 55.383 56.100 -0.015 0.000 1.048 151 R CB 0.145 30.431 30.300 -0.023 0.000 0.983 151 R HN 0.466 nan 8.270 nan 0.000 0.450 152 V N 1.457 121.357 119.914 -0.024 0.000 2.370 152 V HA -0.278 3.842 4.120 -0.001 0.000 0.252 152 V C 1.916 177.975 176.094 -0.057 0.000 1.068 152 V CA 1.851 64.135 62.300 -0.027 0.000 1.061 152 V CB -0.779 31.040 31.823 -0.007 0.000 0.656 152 V HN 0.882 nan 8.190 nan 0.000 0.455 153 I N 1.767 122.270 120.570 -0.111 0.000 2.315 153 I HA -0.208 3.961 4.170 -0.001 0.000 0.251 153 I C 1.845 177.886 176.117 -0.127 0.000 1.125 153 I CA 2.033 63.230 61.300 -0.172 0.000 1.392 153 I CB -0.692 37.051 38.000 -0.427 0.000 1.065 153 I HN 0.403 nan 8.210 nan 0.000 0.424 154 D N -0.070 120.268 120.400 -0.103 0.000 2.277 154 D HA 0.142 4.782 4.640 -0.001 0.000 0.209 154 D C 2.175 178.450 176.300 -0.041 0.000 0.970 154 D CA 1.191 55.151 54.000 -0.067 0.000 0.874 154 D CB -0.168 40.598 40.800 -0.056 0.000 0.982 154 D HN 0.408 nan 8.370 nan 0.000 0.504 155 A N 0.866 123.666 122.820 -0.035 0.000 1.975 155 A HA 0.325 4.645 4.320 -0.001 0.000 0.215 155 A C 1.433 179.007 177.584 -0.017 0.000 1.170 155 A CA 0.673 52.698 52.037 -0.020 0.000 0.656 155 A CB -0.408 18.584 19.000 -0.014 0.000 0.821 155 A HN 0.174 nan 8.150 nan 0.000 0.449 156 A N 0.297 123.105 122.820 -0.020 0.000 2.522 156 A HA 0.506 4.825 4.320 -0.001 0.000 0.256 156 A C 0.581 178.158 177.584 -0.012 0.000 1.086 156 A CA 0.806 52.835 52.037 -0.013 0.000 0.763 156 A CB -0.987 18.005 19.000 -0.013 0.000 1.024 156 A HN 0.861 nan 8.150 nan 0.000 0.502 157 T N 0.453 115.004 114.554 -0.006 0.000 2.950 157 T HA 0.649 4.998 4.350 -0.001 0.000 0.288 157 T C 1.442 176.141 174.700 -0.002 0.000 1.035 157 T CA 0.101 62.198 62.100 -0.005 0.000 1.028 157 T CB 0.531 69.396 68.868 -0.005 0.000 1.109 157 T HN 1.224 nan 8.240 nan 0.000 0.514 158 S N -0.378 115.320 115.700 -0.002 0.000 2.465 158 S HA 0.383 4.852 4.470 -0.001 0.000 0.241 158 S C 1.227 175.828 174.600 0.001 0.000 1.000 158 S CA 2.039 60.239 58.200 0.000 0.000 0.964 158 S CB -0.925 62.275 63.200 -0.001 0.000 0.763 158 S HN 1.536 nan 8.310 nan 0.000 0.512 159 M N 1.312 120.912 119.600 0.001 0.000 2.167 159 M HA 0.713 5.193 4.480 -0.001 0.000 0.333 159 M C -2.906 173.396 176.300 0.004 0.000 1.030 159 M CA -2.452 52.849 55.300 0.002 0.000 0.963 159 M CB 0.458 33.059 32.600 0.001 0.000 1.589 159 M HN -0.041 nan 8.290 nan 0.000 0.431 160 P HA 0.477 nan 4.420 nan 0.000 0.266 160 P C -0.230 177.075 177.300 0.008 0.000 1.186 160 P CA 0.491 63.596 63.100 0.009 0.000 0.767 160 P CB 0.308 32.014 31.700 0.009 0.000 0.820 161 R N 0.094 120.601 120.500 0.011 0.000 2.549 161 R HA 0.597 4.937 4.340 -0.001 0.000 0.291 161 R C -0.223 176.087 176.300 0.016 0.000 1.164 161 R CA -0.666 55.441 56.100 0.011 0.000 0.973 161 R CB -0.541 29.763 30.300 0.007 0.000 1.210 161 R HN 0.542 nan 8.270 nan 0.000 0.422 162 K N 1.110 121.521 120.400 0.019 0.000 2.382 162 K HA 0.692 5.012 4.320 -0.001 0.000 0.286 162 K C 0.480 177.094 176.600 0.023 0.000 1.062 162 K CA 0.595 56.898 56.287 0.027 0.000 1.000 162 K CB -0.007 32.511 32.500 0.029 0.000 0.954 162 K HN 2.019 nan 8.250 nan 0.000 0.470 163 V N 0.140 120.068 119.914 0.024 0.000 3.204 163 V HA 0.969 5.089 4.120 -0.001 0.000 0.316 163 V C 0.471 176.575 176.094 0.016 0.000 1.160 163 V CA -0.797 61.513 62.300 0.016 0.000 1.044 163 V CB 1.515 33.345 31.823 0.011 0.000 1.136 163 V HN 1.201 nan 8.190 nan 0.000 0.455 164 R N 1.789 122.294 120.500 0.008 0.000 2.437 164 R HA 0.712 5.051 4.340 -0.001 0.000 0.310 164 R C -0.564 175.730 176.300 -0.009 0.000 0.955 164 R CA -0.677 55.423 56.100 0.001 0.000 0.851 164 R CB 0.869 31.171 30.300 0.003 0.000 1.161 164 R HN 0.798 nan 8.270 nan 0.000 0.446 165 I N 3.926 124.481 120.570 -0.025 0.000 2.598 165 I HA -0.021 4.148 4.170 -0.001 0.000 0.284 165 I C 1.017 177.121 176.117 -0.022 0.000 1.140 165 I CA 0.387 61.670 61.300 -0.028 0.000 1.420 165 I CB 1.128 39.095 38.000 -0.055 0.000 1.387 165 I HN 0.538 nan 8.210 nan 0.000 0.553 166 V N 5.814 125.722 119.914 -0.010 0.000 2.788 166 V HA 0.085 4.204 4.120 -0.001 0.000 0.241 166 V C 0.647 176.738 176.094 -0.004 0.000 1.083 166 V CA 0.765 63.062 62.300 -0.005 0.000 1.103 166 V CB -0.116 31.710 31.823 0.004 0.000 0.800 166 V HN 0.762 nan 8.190 nan 0.000 0.476 167 Q N -1.314 118.488 119.800 0.002 0.000 2.418 167 Q HA 0.474 4.814 4.340 -0.001 0.000 0.282 167 Q C -0.241 175.765 176.000 0.010 0.000 1.044 167 Q CA -0.629 55.179 55.803 0.007 0.000 0.813 167 Q CB 2.764 31.523 28.738 0.035 0.000 1.428 167 Q HN -0.024 nan 8.270 nan 0.000 0.402 168 I N 0.158 120.726 120.570 -0.004 0.000 3.445 168 I HA 0.058 4.227 4.170 -0.001 0.000 0.288 168 I C -0.069 176.074 176.117 0.042 0.000 1.198 168 I CA 0.411 61.710 61.300 -0.002 0.000 1.417 168 I CB -0.252 37.708 38.000 -0.068 0.000 1.205 168 I HN 0.743 nan 8.210 nan 0.000 0.448 169 N N 1.987 120.700 118.700 0.022 0.000 2.756 169 N HA -0.199 4.540 4.740 -0.001 0.000 0.248 169 N C 0.755 176.275 175.510 0.017 0.000 1.062 169 N CA 0.733 53.817 53.050 0.057 0.000 0.696 169 N CB -1.118 37.570 38.487 0.335 0.000 0.946 169 N HN 0.433 nan 8.380 nan 0.000 0.548 170 E N 0.411 120.556 120.200 -0.092 0.000 2.160 170 E HA -0.075 4.274 4.350 -0.001 0.000 0.195 170 E C 1.893 178.496 176.600 0.004 0.000 0.991 170 E CA 1.053 57.405 56.400 -0.080 0.000 0.810 170 E CB 0.116 29.506 29.700 -0.517 0.000 0.742 170 E HN 0.683 nan 8.360 nan 0.000 0.466 171 I N -0.062 120.377 120.570 -0.218 0.000 2.530 171 I HA -0.247 3.923 4.170 -0.001 0.000 0.257 171 I C 0.598 176.507 176.117 -0.348 0.000 1.179 171 I CA 1.005 62.098 61.300 -0.344 0.000 1.440 171 I CB 0.136 37.793 38.000 -0.571 0.000 1.087 171 I HN 0.040 nan 8.210 nan 0.000 0.440 172 F N 0.029 120.023 119.950 0.074 0.000 2.695 172 F HA 0.238 4.764 4.527 -0.001 0.000 0.303 172 F C 0.704 176.550 175.800 0.076 0.000 1.091 172 F CA -0.398 57.640 58.000 0.063 0.000 1.300 172 F CB -0.318 38.711 39.000 0.049 0.000 1.071 172 F HN -0.035 nan 8.300 nan 0.000 0.578 173 Q N 0.675 120.617 119.800 0.238 0.000 2.294 173 Q HA 0.220 4.559 4.340 -0.001 0.000 0.257 173 Q C 1.225 177.283 176.000 0.097 0.000 0.955 173 Q CA -0.031 55.886 55.803 0.189 0.000 0.936 173 Q CB 2.252 31.156 28.738 0.278 0.000 1.188 173 Q HN 0.100 nan 8.270 nan 0.000 0.420 174 V N 1.639 121.582 119.914 0.048 0.000 2.878 174 V HA -0.055 4.065 4.120 -0.001 0.000 0.250 174 V C 0.560 176.620 176.094 -0.058 0.000 1.075 174 V CA 0.849 63.152 62.300 0.005 0.000 1.096 174 V CB 0.157 31.985 31.823 0.008 0.000 0.724 174 V HN 0.596 nan 8.190 nan 0.000 0.467 175 E N 0.601 120.756 120.200 -0.075 0.000 2.167 175 E HA 0.270 4.619 4.350 -0.001 0.000 0.284 175 E C 0.816 177.214 176.600 -0.337 0.000 1.016 175 E CA 0.261 56.575 56.400 -0.143 0.000 0.817 175 E CB 1.198 30.849 29.700 -0.082 0.000 1.080 175 E HN 0.402 nan 8.360 nan 0.000 0.397 176 T N -0.307 113.955 114.554 -0.485 0.000 3.040 176 T HA 0.082 4.431 4.350 -0.001 0.000 0.266 176 T C 0.396 174.691 174.700 -0.676 0.000 1.005 176 T CA -0.352 61.110 62.100 -1.063 0.000 0.906 176 T CB 0.105 68.437 68.868 -0.894 0.000 1.082 176 T HN 0.268 nan 8.240 nan 0.000 0.531 177 D N 2.494 122.695 120.400 -0.332 0.000 2.221 177 D HA -0.116 4.523 4.640 -0.001 0.000 0.204 177 D C 1.723 177.967 176.300 -0.094 0.000 0.982 177 D CA 1.093 54.994 54.000 -0.164 0.000 0.857 177 D CB -0.009 40.731 40.800 -0.099 0.000 0.934 177 D HN 0.566 nan 8.370 nan 0.000 0.475 178 Q N -0.835 118.916 119.800 -0.081 0.000 2.319 178 Q HA 0.062 4.402 4.340 -0.001 0.000 0.202 178 Q C 1.281 177.402 176.000 0.202 0.000 0.896 178 Q CA -0.334 55.500 55.803 0.052 0.000 0.942 178 Q CB 0.266 29.043 28.738 0.066 0.000 1.083 178 Q HN 0.137 nan 8.270 nan 0.000 0.510 179 F N 0.972 120.926 119.950 0.006 0.000 2.069 179 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 179 F C 2.376 178.177 175.800 0.002 0.000 1.113 179 F CA 1.321 59.322 58.000 0.002 0.000 1.214 179 F CB -1.077 37.922 39.000 -0.002 0.000 0.978 179 F HN 0.031 nan 8.300 nan 0.000 0.474 180 T N -0.687 113.995 114.554 0.214 0.000 2.915 180 T HA -0.208 4.141 4.350 -0.001 0.000 0.269 180 T C 1.941 176.692 174.700 0.085 0.000 1.071 180 T CA 1.165 63.334 62.100 0.115 0.000 1.132 180 T CB -0.266 68.650 68.868 0.080 0.000 0.878 180 T HN 0.271 nan 8.240 nan 0.000 0.479 181 Q N 0.325 120.178 119.800 0.088 0.000 2.084 181 Q HA -0.052 4.288 4.340 -0.001 0.000 0.202 181 Q C 2.140 178.182 176.000 0.069 0.000 0.978 181 Q CA 1.221 57.064 55.803 0.068 0.000 0.844 181 Q CB -0.235 28.541 28.738 0.062 0.000 0.898 181 Q HN 0.505 nan 8.270 nan 0.000 0.426 182 L N -0.104 121.169 121.223 0.083 0.000 2.109 182 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 182 L C 2.288 179.180 176.870 0.036 0.000 1.086 182 L CA 0.549 55.422 54.840 0.056 0.000 0.760 182 L CB -0.344 41.745 42.059 0.051 0.000 0.910 182 L HN 0.261 nan 8.230 nan 0.000 0.437 183 L N -0.240 121.008 121.223 0.043 0.000 2.056 183 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 183 L C 2.160 179.053 176.870 0.037 0.000 1.078 183 L CA 1.141 55.997 54.840 0.028 0.000 0.749 183 L CB -0.484 41.594 42.059 0.031 0.000 0.901 183 L HN 0.236 nan 8.230 nan 0.000 0.433 184 D N 0.011 120.439 120.400 0.046 0.000 2.144 184 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 184 D C 2.138 178.473 176.300 0.058 0.000 0.978 184 D CA 1.305 55.332 54.000 0.045 0.000 0.833 184 D CB -0.027 40.797 40.800 0.041 0.000 0.961 184 D HN 0.282 nan 8.370 nan 0.000 0.470 185 A N 0.334 123.195 122.820 0.068 0.000 2.168 185 A HA -0.074 4.245 4.320 -0.001 0.000 0.215 185 A C 0.588 178.271 177.584 0.165 0.000 1.152 185 A CA 0.886 52.983 52.037 0.101 0.000 0.716 185 A CB -0.084 18.969 19.000 0.089 0.000 0.794 185 A HN 0.116 nan 8.150 nan 0.000 0.465 186 D N -1.301 119.160 120.400 0.102 0.000 2.716 186 D HA -0.149 4.491 4.640 -0.001 0.000 0.239 186 D C -0.634 175.641 176.300 -0.041 0.000 1.125 186 D CA 0.726 54.784 54.000 0.096 0.000 0.681 186 D CB -1.743 39.168 40.800 0.186 0.000 1.070 186 D HN 0.500 nan 8.370 nan 0.000 0.432 187 I N -0.594 119.909 120.570 -0.112 0.000 2.389 187 I HA 0.783 4.953 4.170 -0.001 0.000 0.288 187 I C 0.932 176.956 176.117 -0.154 0.000 0.999 187 I CA -0.243 60.905 61.300 -0.253 0.000 1.129 187 I CB 1.601 39.498 38.000 -0.171 0.000 1.288 187 I HN 0.231 nan 8.210 nan 0.000 0.444 188 R N 3.471 123.872 120.500 -0.166 0.000 3.006 188 R HA 0.750 5.089 4.340 -0.001 0.000 0.261 188 R C -1.348 174.895 176.300 -0.095 0.000 1.113 188 R CA -0.547 55.487 56.100 -0.110 0.000 0.973 188 R CB 0.464 30.711 30.300 -0.089 0.000 1.341 188 R HN 0.233 nan 8.270 nan 0.000 0.437 189 V N 1.306 121.177 119.914 -0.071 0.000 2.425 189 V HA 0.445 4.564 4.120 -0.001 0.000 0.276 189 V C 1.695 177.762 176.094 -0.045 0.000 1.017 189 V CA 1.900 64.169 62.300 -0.052 0.000 1.062 189 V CB 0.277 32.074 31.823 -0.042 0.000 0.997 189 V HN 1.915 nan 8.190 nan 0.000 0.476 190 G N 3.989 112.765 108.800 -0.041 0.000 2.211 190 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.201 190 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.201 190 G C 0.324 175.204 174.900 -0.034 0.000 0.997 190 G CA -0.028 45.055 45.100 -0.028 0.000 0.652 190 G HN 0.665 nan 8.290 nan 0.000 0.500 191 S N 2.062 117.716 115.700 -0.078 0.000 2.455 191 S HA 0.545 5.014 4.470 -0.001 0.000 0.278 191 S C 0.532 175.091 174.600 -0.068 0.000 1.216 191 S CA 0.610 58.733 58.200 -0.128 0.000 1.055 191 S CB 1.101 64.091 63.200 -0.351 0.000 0.939 191 S HN 1.206 nan 8.310 nan 0.000 0.494 192 E N 2.659 122.887 120.200 0.047 0.000 2.328 192 E HA 0.428 4.777 4.350 -0.001 0.000 0.265 192 E C -0.296 176.410 176.600 0.177 0.000 1.057 192 E CA -0.388 56.065 56.400 0.087 0.000 0.916 192 E CB 0.225 29.979 29.700 0.091 0.000 0.993 192 E HN 0.511 nan 8.360 nan 0.000 0.446 193 V N 1.238 121.218 119.914 0.110 0.000 3.074 193 V HA 0.854 4.974 4.120 -0.001 0.000 0.314 193 V C 0.401 176.546 176.094 0.085 0.000 1.117 193 V CA -0.448 61.937 62.300 0.142 0.000 1.014 193 V CB 1.915 33.772 31.823 0.056 0.000 1.057 193 V HN 1.008 nan 8.190 nan 0.000 0.438 194 E N 0.653 120.901 120.200 0.080 0.000 2.191 194 E HA 0.824 5.174 4.350 -0.001 0.000 0.278 194 E C -0.583 176.040 176.600 0.039 0.000 0.972 194 E CA 0.097 56.525 56.400 0.047 0.000 0.804 194 E CB 1.649 nan 29.700 nan 0.000 1.110 194 E HN 1.598 nan 8.360 nan 0.000 0.394 195 I N 0.287 120.873 120.570 0.026 0.000 2.608 195 I HA 0.823 4.992 4.170 -0.001 0.000 0.295 195 I C -0.363 175.762 176.117 0.014 0.000 1.049 195 I CA -1.055 60.257 61.300 0.020 0.000 1.063 195 I CB 1.480 39.489 38.000 0.014 0.000 1.248 195 I HN 0.640 nan 8.210 nan 0.000 0.424 196 V N 3.625 123.546 119.914 0.013 0.000 2.808 196 V HA 0.825 4.944 4.120 -0.001 0.000 0.308 196 V C -0.067 176.031 176.094 0.007 0.000 1.099 196 V CA -0.152 62.154 62.300 0.009 0.000 0.920 196 V CB 1.068 32.898 31.823 0.011 0.000 1.014 196 V HN 1.331 nan 8.190 nan 0.000 0.425 202 I N 3.353 123.938 120.570 0.025 0.000 2.792 202 I HA 0.187 4.357 4.170 -0.001 0.000 0.284 202 I C 0.255 176.388 176.117 0.026 0.000 1.166 202 I CA 0.761 62.074 61.300 0.022 0.000 1.375 202 I CB -0.755 37.258 38.000 0.022 0.000 1.421 202 I HN 0.634 nan 8.210 nan 0.000 0.544 203 T N 8.552 123.120 114.554 0.022 0.000 2.771 203 T HA 0.598 4.948 4.350 -0.001 0.000 0.281 203 T C 0.079 174.795 174.700 0.028 0.000 0.982 203 T CA -0.579 61.536 62.100 0.026 0.000 0.978 203 T CB 1.413 70.294 68.868 0.022 0.000 0.930 203 T HN 0.494 nan 8.240 nan 0.000 0.447 204 L N 0.508 121.752 121.223 0.036 0.000 2.372 204 L HA 0.804 5.143 4.340 -0.001 0.000 0.274 204 L C -0.497 176.408 176.870 0.059 0.000 0.988 204 L CA -0.743 54.122 54.840 0.042 0.000 0.833 204 L CB 1.735 43.816 42.059 0.037 0.000 1.236 204 L HN 0.386 nan 8.230 nan 0.000 0.410 205 S N 1.641 117.379 115.700 0.063 0.000 2.585 205 S HA 0.632 5.101 4.470 -0.001 0.000 0.277 205 S C -0.912 173.769 174.600 0.136 0.000 1.241 205 S CA -0.326 57.918 58.200 0.075 0.000 1.041 205 S CB 0.871 64.096 63.200 0.042 0.000 0.987 205 S HN 0.843 nan 8.310 nan 0.000 0.512 206 H N 0.209 119.285 119.070 0.010 0.000 3.129 206 H HA 0.447 5.002 4.556 -0.001 0.000 0.342 206 H C 0.195 175.528 175.328 0.008 0.000 1.092 206 H CA 0.759 56.812 56.048 0.008 0.000 1.310 206 H CB 0.102 29.869 29.762 0.009 0.000 1.932 206 H HN 0.806 nan 8.280 nan 0.000 0.507 207 N N 1.923 120.295 118.700 -0.547 0.000 2.714 207 N HA -0.138 4.602 4.740 -0.001 0.000 0.250 207 N C 1.654 177.088 175.510 -0.127 0.000 1.117 207 N CA 1.954 54.809 53.050 -0.325 0.000 0.719 207 N CB -2.354 35.990 38.487 -0.239 0.000 1.081 207 N HN 2.023 nan 8.380 nan 0.000 0.557 208 G N -4.159 104.586 108.800 -0.091 0.000 2.225 208 G HA2 0.306 4.265 3.960 -0.001 0.000 0.254 208 G HA3 0.306 4.265 3.960 -0.001 0.000 0.254 208 G C 0.454 175.348 174.900 -0.011 0.000 0.988 208 G CA 1.888 46.964 45.100 -0.040 0.000 0.625 208 G HN 2.300 nan 8.290 nan 0.000 0.527 209 K N 0.697 121.099 120.400 0.003 0.000 2.201 209 K HA 0.616 4.935 4.320 -0.001 0.000 0.278 209 K C -0.358 176.266 176.600 0.039 0.000 1.027 209 K CA 0.010 56.312 56.287 0.025 0.000 0.909 209 K CB 0.540 33.064 32.500 0.039 0.000 1.062 209 K HN 0.226 nan 8.250 nan 0.000 0.465 210 D N 1.093 121.512 120.400 0.033 0.000 2.233 210 D HA 0.442 5.082 4.640 -0.001 0.000 0.240 210 D C -0.730 175.594 176.300 0.039 0.000 1.074 210 D CA -0.391 53.630 54.000 0.035 0.000 0.838 210 D CB 1.734 42.549 40.800 0.025 0.000 1.124 210 D HN 0.226 nan 8.370 nan 0.000 0.475 211 V N 0.851 120.792 119.914 0.044 0.000 2.378 211 V HA 0.556 4.675 4.120 -0.001 0.000 0.288 211 V C 0.465 176.582 176.094 0.039 0.000 1.016 211 V CA -0.959 61.367 62.300 0.043 0.000 0.840 211 V CB 0.986 32.840 31.823 0.052 0.000 0.994 211 V HN 0.616 nan 8.190 nan 0.000 0.431 212 E N 5.723 125.943 120.200 0.034 0.000 2.001 212 E HA 0.552 4.901 4.350 -0.001 0.000 0.279 212 E C -0.248 176.374 176.600 0.036 0.000 1.045 212 E CA -0.417 56.002 56.400 0.031 0.000 0.833 212 E CB 0.589 30.304 29.700 0.025 0.000 1.077 212 E HN 0.738 nan 8.360 nan 0.000 0.397 213 L N 1.813 123.061 121.223 0.042 0.000 2.483 213 L HA 0.233 4.573 4.340 -0.001 0.000 0.276 213 L C 0.696 177.596 176.870 0.051 0.000 1.213 213 L CA -0.134 54.737 54.840 0.051 0.000 0.843 213 L CB 0.566 42.659 42.059 0.058 0.000 1.107 213 L HN 0.569 nan 8.230 nan 0.000 0.487 214 L N 1.694 122.949 121.223 0.052 0.000 2.456 214 L HA 0.123 4.463 4.340 -0.001 0.000 0.257 214 L C 1.217 178.130 176.870 0.071 0.000 1.162 214 L CA -0.566 54.301 54.840 0.045 0.000 0.808 214 L CB 0.485 42.560 42.059 0.027 0.000 1.136 214 L HN 0.601 nan 8.230 nan 0.000 0.466 215 D N 0.561 121.000 120.400 0.065 0.000 2.133 215 D HA -0.191 4.449 4.640 -0.001 0.000 0.195 215 D C 1.490 177.858 176.300 0.114 0.000 0.997 215 D CA 1.699 55.762 54.000 0.105 0.000 0.840 215 D CB 0.004 40.818 40.800 0.023 0.000 0.947 215 D HN 0.607 nan 8.370 nan 0.000 0.452 216 D N -0.408 120.010 120.400 0.030 0.000 2.123 216 D HA -0.114 4.525 4.640 -0.001 0.000 0.196 216 D C 2.020 178.389 176.300 0.115 0.000 0.992 216 D CA 0.551 54.571 54.000 0.032 0.000 0.833 216 D CB -0.062 40.748 40.800 0.018 0.000 0.954 216 D HN 0.104 nan 8.370 nan 0.000 0.455 217 L N 0.162 121.455 121.223 0.118 0.000 2.179 217 L HA 0.069 4.408 4.340 -0.001 0.000 0.208 217 L C 2.231 179.179 176.870 0.129 0.000 1.096 217 L CA 0.828 55.745 54.840 0.129 0.000 0.779 217 L CB -0.424 41.705 42.059 0.117 0.000 0.922 217 L HN -0.023 nan 8.230 nan 0.000 0.443 218 A N -1.299 121.608 122.820 0.145 0.000 2.070 218 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 218 A C 1.901 179.534 177.584 0.082 0.000 1.159 218 A CA 1.575 53.680 52.037 0.112 0.000 0.656 218 A CB -0.672 18.401 19.000 0.122 0.000 0.800 218 A HN 0.487 nan 8.150 nan 0.000 0.453 219 H N -1.186 117.902 119.070 0.029 0.000 2.520 219 H HA 0.052 4.607 4.556 -0.001 0.000 0.279 219 H C 2.232 177.576 175.328 0.026 0.000 0.990 219 H CA 1.692 57.753 56.048 0.021 0.000 1.288 219 H CB 0.258 30.029 29.762 0.014 0.000 1.446 219 H HN 0.605 nan 8.280 nan 0.000 0.538 220 T N -2.004 112.648 114.554 0.163 0.000 3.022 220 T HA 0.229 4.579 4.350 -0.001 0.000 0.250 220 T C 0.770 175.534 174.700 0.106 0.000 1.060 220 T CA -0.153 62.025 62.100 0.129 0.000 1.013 220 T CB 0.069 69.038 68.868 0.169 0.000 0.982 220 T HN 0.018 nan 8.240 nan 0.000 0.508 221 I N 3.159 123.780 120.570 0.086 0.000 2.471 221 I HA 0.281 4.450 4.170 -0.001 0.000 0.286 221 I C 0.222 176.362 176.117 0.037 0.000 1.079 221 I CA -0.626 60.709 61.300 0.059 0.000 1.398 221 I CB 0.516 38.544 38.000 0.047 0.000 1.403 221 I HN -0.037 nan 8.210 nan 0.000 0.530 222 R N 7.469 127.989 120.500 0.033 0.000 2.428 222 R HA 0.697 5.037 4.340 -0.001 0.000 0.294 222 R C -0.365 175.941 176.300 0.010 0.000 1.000 222 R CA -0.648 55.465 56.100 0.021 0.000 0.960 222 R CB 1.654 31.971 30.300 0.028 0.000 1.076 222 R HN 0.691 nan 8.270 nan 0.000 0.475 223 I N -3.483 117.091 120.570 0.006 0.000 3.279 223 I HA 0.800 4.969 4.170 -0.001 0.000 0.315 223 I C -0.493 175.626 176.117 0.003 0.000 1.187 223 I CA -1.160 60.141 61.300 0.002 0.000 0.953 223 I CB 2.248 40.248 38.000 0.001 0.000 1.279 223 I HN 0.473 nan 8.210 nan 0.000 0.465 224 E N 1.115 121.317 120.200 0.003 0.000 2.293 224 E HA 0.660 5.010 4.350 -0.001 0.000 0.270 224 E C -0.329 176.274 176.600 0.005 0.000 0.879 224 E CA -0.218 56.185 56.400 0.004 0.000 0.756 224 E CB 1.217 30.920 29.700 0.005 0.000 1.208 224 E HN 1.102 nan 8.360 nan 0.000 0.428 225 E N 0.000 120.203 120.200 0.005 0.000 2.725 225 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 225 E CA 0.000 56.403 56.400 0.005 0.000 0.976 225 E CB 0.000 29.703 29.700 0.004 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440