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 3g1v_1_B DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAG FKVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SIK 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.153 176.094 0.099 0.000 1.182 11 V CA 0.000 62.372 62.300 0.120 0.000 1.235 11 V CB 0.000 31.957 31.823 0.223 0.000 1.184 12 M N 5.232 124.877 119.600 0.076 0.000 2.261 12 M HA 0.157 4.634 4.480 -0.006 0.000 0.350 12 M C 1.061 177.409 176.300 0.081 0.000 1.343 12 M CA 0.995 56.337 55.300 0.069 0.000 1.003 12 M CB -0.130 32.507 32.600 0.060 0.000 1.848 12 M HN 0.886 nan 8.290 nan 0.000 0.456 13 N N 3.601 122.346 118.700 0.075 0.000 2.678 13 N HA -0.242 4.495 4.740 -0.006 0.000 0.250 13 N C -0.449 175.102 175.510 0.068 0.000 1.136 13 N CA 1.508 54.603 53.050 0.074 0.000 0.757 13 N CB -1.089 37.453 38.487 0.092 0.000 1.135 13 N HN 0.889 nan 8.380 nan 0.000 0.565 14 R N -2.474 118.076 120.500 0.084 0.000 3.741 14 R HA -0.219 4.118 4.340 -0.006 0.000 0.292 14 R C -0.293 176.049 176.300 0.071 0.000 1.176 14 R CA 0.992 57.147 56.100 0.091 0.000 0.794 14 R CB -1.528 28.813 30.300 0.068 0.000 1.213 14 R HN 0.305 nan 8.270 nan 0.000 0.494 15 L N 0.904 122.169 121.223 0.071 0.000 2.343 15 L HA 0.525 4.862 4.340 -0.006 0.000 0.278 15 L C -0.476 176.427 176.870 0.055 0.000 0.996 15 L CA -0.552 54.319 54.840 0.052 0.000 0.831 15 L CB 1.515 43.600 42.059 0.043 0.000 1.232 15 L HN 0.078 nan 8.230 nan 0.000 0.413 16 I N 5.631 126.225 120.570 0.039 0.000 2.362 16 I HA 0.289 4.456 4.170 -0.006 0.000 0.289 16 I C -0.649 175.478 176.117 0.018 0.000 0.994 16 I CA -0.853 60.463 61.300 0.027 0.000 1.158 16 I CB 1.763 39.767 38.000 0.006 0.000 1.315 16 I HN 0.482 nan 8.210 nan 0.000 0.451 17 L N 7.254 128.492 121.223 0.024 0.000 2.319 17 L HA 0.504 4.841 4.340 -0.006 0.000 0.280 17 L C 0.305 177.193 176.870 0.031 0.000 1.099 17 L CA 0.175 55.038 54.840 0.040 0.000 0.828 17 L CB 0.934 43.021 42.059 0.046 0.000 1.150 17 L HN 0.687 nan 8.230 nan 0.000 0.442 18 A N 6.297 129.158 122.820 0.067 0.000 2.391 18 A HA 0.465 4.781 4.320 -0.006 0.000 0.316 18 A C -0.075 177.568 177.584 0.098 0.000 1.381 18 A CA -0.522 51.550 52.037 0.059 0.000 0.998 18 A CB -0.237 18.814 19.000 0.085 0.000 1.147 18 A HN 0.751 nan 8.150 nan 0.000 0.545 19 M N 3.145 122.726 119.600 -0.032 0.000 2.664 19 M HA 0.255 4.731 4.480 -0.006 0.000 0.332 19 M C -0.687 175.471 176.300 -0.238 0.000 1.354 19 M CA -0.748 54.471 55.300 -0.135 0.000 1.399 19 M CB -0.342 32.209 32.600 -0.081 0.000 1.224 19 M HN 0.507 nan 8.290 nan 0.000 0.479 20 D N 3.756 123.912 120.400 -0.407 0.000 2.424 20 D HA 0.170 4.807 4.640 -0.006 0.000 0.220 20 D C 0.141 176.210 176.300 -0.384 0.000 1.150 20 D CA 0.154 53.982 54.000 -0.287 0.000 0.831 20 D CB 0.185 40.962 40.800 -0.038 0.000 0.981 20 D HN 0.484 nan 8.370 nan 0.000 0.500 21 L N 0.244 121.141 121.223 -0.543 0.000 2.473 21 L HA 0.196 4.533 4.340 -0.006 0.000 0.268 21 L C 1.522 178.317 176.870 -0.126 0.000 1.215 21 L CA 0.097 54.748 54.840 -0.314 0.000 0.823 21 L CB 0.719 42.627 42.059 -0.253 0.000 1.099 21 L HN -0.206 nan 8.230 nan 0.000 0.483 22 M N 1.763 121.331 119.600 -0.054 0.000 2.484 22 M HA 0.154 4.631 4.480 -0.006 0.000 0.307 22 M C -0.684 175.622 176.300 0.009 0.000 1.149 22 M CA -0.117 55.175 55.300 -0.014 0.000 0.972 22 M CB -0.134 32.464 32.600 -0.003 0.000 1.400 22 M HN 0.657 nan 8.290 nan 0.000 0.508 23 N N -1.273 117.437 118.700 0.018 0.000 2.235 23 N HA 0.326 5.063 4.740 -0.006 0.000 0.293 23 N C 0.149 175.693 175.510 0.056 0.000 1.083 23 N CA -0.984 52.086 53.050 0.034 0.000 0.801 23 N CB 1.238 39.742 38.487 0.027 0.000 1.559 23 N HN -0.048 nan 8.380 nan 0.000 0.472 24 R N 0.900 121.441 120.500 0.068 0.000 2.112 24 R HA -0.230 4.107 4.340 -0.006 0.000 0.242 24 R C 0.213 176.558 176.300 0.075 0.000 1.137 24 R CA 2.301 58.456 56.100 0.092 0.000 0.944 24 R CB -0.441 29.903 30.300 0.073 0.000 0.857 24 R HN 0.714 nan 8.270 nan 0.000 0.435 25 D N 0.414 120.843 120.400 0.049 0.000 2.104 25 D HA -0.159 4.477 4.640 -0.006 0.000 0.194 25 D C 1.622 177.948 176.300 0.044 0.000 0.994 25 D CA 1.510 55.533 54.000 0.038 0.000 0.830 25 D CB -0.501 40.316 40.800 0.028 0.000 0.959 25 D HN 0.320 nan 8.370 nan 0.000 0.452 26 D N 0.341 120.768 120.400 0.044 0.000 2.097 26 D HA -0.070 4.567 4.640 -0.006 0.000 0.197 26 D C 2.045 178.376 176.300 0.052 0.000 0.984 26 D CA 1.359 55.385 54.000 0.043 0.000 0.826 26 D CB -0.426 40.394 40.800 0.033 0.000 0.973 26 D HN 0.141 nan 8.370 nan 0.000 0.460 27 A N 0.709 123.573 122.820 0.073 0.000 1.883 27 A HA -0.139 4.177 4.320 -0.006 0.000 0.217 27 A C 2.400 180.074 177.584 0.150 0.000 1.186 27 A CA 1.074 53.194 52.037 0.138 0.000 0.624 27 A CB -0.834 18.311 19.000 0.241 0.000 0.822 27 A HN 0.211 nan 8.150 nan 0.000 0.444 28 L N -1.378 119.900 121.223 0.091 0.000 2.093 28 L HA -0.129 4.208 4.340 -0.006 0.000 0.208 28 L C 2.802 179.719 176.870 0.080 0.000 1.085 28 L CA 1.543 56.401 54.840 0.030 0.000 0.755 28 L CB -0.456 41.597 42.059 -0.011 0.000 0.904 28 L HN 0.458 nan 8.230 nan 0.000 0.435 29 R N 0.075 120.609 120.500 0.057 0.000 2.073 29 R HA -0.142 4.195 4.340 -0.006 0.000 0.234 29 R C 2.212 178.537 176.300 0.042 0.000 1.134 29 R CA 1.594 57.726 56.100 0.052 0.000 0.952 29 R CB -0.169 30.157 30.300 0.043 0.000 0.850 29 R HN 0.133 nan 8.270 nan 0.000 0.433 30 V N 0.409 120.347 119.914 0.039 0.000 2.358 30 V HA -0.207 3.910 4.120 -0.006 0.000 0.246 30 V C 2.197 178.285 176.094 -0.011 0.000 1.047 30 V CA 2.253 64.576 62.300 0.040 0.000 1.035 30 V CB -0.516 31.352 31.823 0.074 0.000 0.658 30 V HN 0.477 nan 8.190 nan 0.000 0.452 31 T N 0.411 114.915 114.554 -0.083 0.000 2.788 31 T HA -0.116 4.230 4.350 -0.006 0.000 0.268 31 T C 1.924 176.379 174.700 -0.409 0.000 1.044 31 T CA 1.503 63.419 62.100 -0.307 0.000 1.139 31 T CB -0.612 67.915 68.868 -0.568 0.000 0.867 31 T HN 0.620 nan 8.240 nan 0.000 0.454 32 G N 1.250 109.940 108.800 -0.184 0.000 2.422 32 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.218 32 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.218 32 G C 1.421 176.329 174.900 0.014 0.000 1.146 32 G CA 0.606 45.731 45.100 0.042 0.000 0.769 32 G HN 0.514 nan 8.290 nan 0.000 0.547 33 E N -0.277 119.933 120.200 0.017 0.000 2.204 33 E HA -0.072 4.274 4.350 -0.006 0.000 0.195 33 E C 2.320 178.972 176.600 0.086 0.000 0.990 33 E CA 1.268 57.698 56.400 0.050 0.000 0.821 33 E CB 0.011 29.745 29.700 0.058 0.000 0.750 33 E HN 0.514 nan 8.360 nan 0.000 0.477 34 V N -0.967 118.986 119.914 0.067 0.000 3.319 34 V HA 0.166 4.282 4.120 -0.006 0.000 0.317 34 V C 1.692 177.834 176.094 0.081 0.000 1.411 34 V CA -0.076 62.337 62.300 0.188 0.000 1.112 34 V CB -0.049 31.875 31.823 0.168 0.000 1.031 34 V HN 0.127 nan 8.190 nan 0.000 0.448 35 R N 2.441 122.910 120.500 -0.051 0.000 2.159 35 R HA -0.185 4.152 4.340 -0.006 0.000 0.237 35 R C 1.802 178.056 176.300 -0.076 0.000 1.131 35 R CA 1.975 58.027 56.100 -0.080 0.000 0.982 35 R CB -0.626 29.660 30.300 -0.023 0.000 0.868 35 R HN 0.789 nan 8.270 nan 0.000 0.453 36 E N 0.318 120.402 120.200 -0.194 0.000 2.418 36 E HA -0.165 4.182 4.350 -0.006 0.000 0.197 36 E C 0.674 177.055 176.600 -0.365 0.000 1.026 36 E CA 0.700 56.907 56.400 -0.322 0.000 0.862 36 E CB -0.175 29.231 29.700 -0.490 0.000 0.799 36 E HN 0.643 nan 8.360 nan 0.000 0.518 37 Y N 1.330 121.629 120.300 -0.001 0.000 2.458 37 Y HA 0.313 4.859 4.550 -0.006 0.000 0.254 37 Y C 1.165 177.068 175.900 0.005 0.000 1.120 37 Y CA -0.536 57.565 58.100 0.002 0.000 1.282 37 Y CB 0.480 38.939 38.460 -0.001 0.000 1.109 37 Y HN 0.099 nan 8.280 nan 0.000 0.526 38 I N -2.982 117.656 120.570 0.114 0.000 3.095 38 I HA 0.465 4.632 4.170 -0.006 0.000 0.310 38 I C -0.679 175.469 176.117 0.051 0.000 1.196 38 I CA -0.938 60.410 61.300 0.080 0.000 0.985 38 I CB 2.644 40.685 38.000 0.068 0.000 1.250 38 I HN -0.125 nan 8.210 nan 0.000 0.446 39 D N 0.864 121.298 120.400 0.057 0.000 2.562 39 D HA 0.173 4.810 4.640 -0.006 0.000 0.246 39 D C -0.475 175.864 176.300 0.064 0.000 1.347 39 D CA 0.012 54.048 54.000 0.059 0.000 0.800 39 D CB 0.777 41.608 40.800 0.051 0.000 1.111 39 D HN 0.597 nan 8.370 nan 0.000 0.508 40 T N 0.195 114.784 114.554 0.059 0.000 2.991 40 T HA 0.518 4.865 4.350 -0.006 0.000 0.303 40 T C -0.897 173.822 174.700 0.031 0.000 1.015 40 T CA -0.518 61.611 62.100 0.049 0.000 1.007 40 T CB 2.413 71.316 68.868 0.058 0.000 1.034 40 T HN -0.099 nan 8.240 nan 0.000 0.446 41 V N 3.090 123.014 119.914 0.017 0.000 2.656 41 V HA 0.545 4.661 4.120 -0.006 0.000 0.307 41 V C -0.158 175.882 176.094 -0.091 0.000 1.051 41 V CA -1.015 61.277 62.300 -0.013 0.000 0.893 41 V CB 2.175 34.023 31.823 0.043 0.000 0.999 41 V HN 0.749 nan 8.190 nan 0.000 0.426 42 K N 4.745 125.078 120.400 -0.112 0.000 2.234 42 K HA 0.642 4.958 4.320 -0.006 0.000 0.277 42 K C -1.186 175.300 176.600 -0.190 0.000 1.038 42 K CA -0.415 55.772 56.287 -0.166 0.000 0.888 42 K CB 0.837 33.249 32.500 -0.147 0.000 1.091 42 K HN 0.626 nan 8.250 nan 0.000 0.467 43 I N 3.420 123.842 120.570 -0.246 0.000 2.404 43 I HA 0.378 4.545 4.170 -0.006 0.000 0.293 43 I C 0.570 176.603 176.117 -0.141 0.000 0.992 43 I CA -0.639 60.514 61.300 -0.245 0.000 1.149 43 I CB 1.993 39.791 38.000 -0.338 0.000 1.315 43 I HN 0.781 nan 8.210 nan 0.000 0.446 44 G N 3.360 112.128 108.800 -0.053 0.000 3.175 44 G HA2 0.309 4.265 3.960 -0.006 0.000 0.255 44 G HA3 0.309 4.265 3.960 -0.006 0.000 0.255 44 G C 0.095 175.022 174.900 0.044 0.000 1.352 44 G CA -0.258 44.854 45.100 0.020 0.000 1.037 44 G HN 0.586 nan 8.290 nan 0.000 0.556 45 Y N 0.393 120.715 120.300 0.036 0.000 2.274 45 Y HA -0.057 4.491 4.550 -0.004 0.000 0.290 45 Y C 0.033 175.894 175.900 -0.065 0.000 1.145 45 Y CA 1.040 59.073 58.100 -0.113 0.000 1.203 45 Y CB -0.569 37.785 38.460 -0.176 0.000 0.984 45 Y HN 0.311 nan 8.280 nan 0.000 0.533 46 P HA -0.221 nan 4.420 nan 0.000 0.215 46 P C 1.575 178.890 177.300 0.025 0.000 1.157 46 P CA 1.304 64.433 63.100 0.049 0.000 0.868 46 P CB 0.024 31.739 31.700 0.025 0.000 0.788 47 L N -1.042 120.186 121.223 0.009 0.000 2.068 47 L HA -0.042 4.295 4.340 -0.006 0.000 0.204 47 L C 2.172 179.060 176.870 0.030 0.000 1.076 47 L CA 1.623 56.463 54.840 0.001 0.000 0.753 47 L CB -1.123 40.906 42.059 -0.049 0.000 0.910 47 L HN -0.216 nan 8.230 nan 0.000 0.439 48 V N -0.125 119.823 119.914 0.056 0.000 2.343 48 V HA -0.286 3.831 4.120 -0.006 0.000 0.247 48 V C 2.527 178.654 176.094 0.054 0.000 1.051 48 V CA 1.958 64.306 62.300 0.080 0.000 1.036 48 V CB -0.492 31.417 31.823 0.144 0.000 0.654 48 V HN 0.412 nan 8.190 nan 0.000 0.451 49 L N -0.589 120.660 121.223 0.044 0.000 2.156 49 L HA -0.089 4.248 4.340 -0.006 0.000 0.208 49 L C 2.494 179.363 176.870 -0.001 0.000 1.095 49 L CA 1.281 56.117 54.840 -0.006 0.000 0.770 49 L CB -0.504 41.528 42.059 -0.045 0.000 0.914 49 L HN 0.305 nan 8.230 nan 0.000 0.439 50 S N -0.757 114.951 115.700 0.013 0.000 2.395 50 S HA -0.052 4.414 4.470 -0.006 0.000 0.225 50 S C 1.630 176.243 174.600 0.021 0.000 1.027 50 S CA 0.869 59.077 58.200 0.013 0.000 0.965 50 S CB 0.091 63.300 63.200 0.015 0.000 0.812 50 S HN 0.382 nan 8.310 nan 0.000 0.482 51 E N 0.022 120.242 120.200 0.033 0.000 2.490 51 E HA 0.338 4.684 4.350 -0.006 0.000 0.209 51 E C 0.817 177.444 176.600 0.045 0.000 0.971 51 E CA 0.311 56.736 56.400 0.043 0.000 0.988 51 E CB 0.916 30.655 29.700 0.064 0.000 1.029 51 E HN 0.410 nan 8.360 nan 0.000 0.496 52 G N 1.653 110.478 108.800 0.042 0.000 2.675 52 G HA2 -0.197 3.760 3.960 -0.006 0.000 0.686 52 G HA3 -0.197 3.760 3.960 -0.006 0.000 0.686 52 G C 0.557 175.495 174.900 0.064 0.000 1.215 52 G CA -0.200 44.926 45.100 0.043 0.000 0.777 52 G HN -0.080 nan 8.290 nan 0.000 0.638 53 M N 0.397 120.039 119.600 0.069 0.000 2.446 53 M HA -0.040 4.437 4.480 -0.006 0.000 0.263 53 M C 1.790 178.141 176.300 0.084 0.000 1.066 53 M CA 1.538 56.895 55.300 0.095 0.000 1.087 53 M CB -0.854 31.806 32.600 0.101 0.000 1.406 53 M HN 0.608 nan 8.290 nan 0.000 0.459 54 D N 0.395 120.838 120.400 0.072 0.000 2.309 54 D HA -0.106 4.530 4.640 -0.006 0.000 0.212 54 D C 1.748 178.105 176.300 0.095 0.000 0.968 54 D CA 0.582 54.625 54.000 0.071 0.000 0.882 54 D CB -0.260 40.574 40.800 0.056 0.000 0.918 54 D HN 0.292 nan 8.370 nan 0.000 0.503 55 I N 0.600 121.235 120.570 0.109 0.000 2.454 55 I HA -0.184 3.983 4.170 -0.006 0.000 0.254 55 I C 1.915 178.156 176.117 0.207 0.000 1.156 55 I CA 0.765 62.168 61.300 0.172 0.000 1.433 55 I CB -0.021 38.070 38.000 0.152 0.000 1.082 55 I HN -0.046 nan 8.210 nan 0.000 0.432 56 I N 0.192 120.825 120.570 0.106 0.000 2.179 56 I HA -0.288 3.878 4.170 -0.006 0.000 0.242 56 I C 2.558 178.762 176.117 0.146 0.000 1.088 56 I CA 1.349 62.696 61.300 0.078 0.000 1.357 56 I CB -0.659 37.360 38.000 0.032 0.000 1.051 56 I HN 0.255 nan 8.210 nan 0.000 0.409 57 A N 0.185 123.074 122.820 0.115 0.000 1.972 57 A HA -0.183 4.134 4.320 -0.006 0.000 0.219 57 A C 2.205 179.849 177.584 0.100 0.000 1.169 57 A CA 1.369 53.462 52.037 0.094 0.000 0.635 57 A CB -0.377 18.661 19.000 0.064 0.000 0.810 57 A HN 0.330 nan 8.150 nan 0.000 0.446 58 E N -0.588 119.691 120.200 0.132 0.000 2.077 58 E HA -0.162 4.184 4.350 -0.006 0.000 0.193 58 E C 1.688 178.321 176.600 0.055 0.000 0.989 58 E CA 1.022 57.469 56.400 0.078 0.000 0.800 58 E CB -0.475 29.290 29.700 0.108 0.000 0.746 58 E HN 0.664 nan 8.360 nan 0.000 0.452 59 F N 1.266 121.241 119.950 0.041 0.000 2.134 59 F HA -0.108 4.416 4.527 -0.005 0.000 0.299 59 F C 2.554 178.422 175.800 0.113 0.000 1.097 59 F CA 1.188 59.288 58.000 0.166 0.000 1.264 59 F CB -0.260 38.889 39.000 0.248 0.000 1.001 59 F HN -0.061 nan 8.300 nan 0.000 0.479 60 R N 0.582 121.232 120.500 0.250 0.000 2.081 60 R HA -0.180 4.156 4.340 -0.006 0.000 0.235 60 R C 2.206 178.533 176.300 0.045 0.000 1.131 60 R CA 1.849 58.036 56.100 0.145 0.000 0.960 60 R CB -0.479 29.884 30.300 0.105 0.000 0.856 60 R HN 0.377 nan 8.270 nan 0.000 0.436 61 K N 0.464 120.855 120.400 -0.015 0.000 2.116 61 K HA -0.068 4.248 4.320 -0.006 0.000 0.203 61 K C 1.957 178.451 176.600 -0.177 0.000 1.052 61 K CA 0.982 57.226 56.287 -0.072 0.000 0.952 61 K CB -0.059 32.403 32.500 -0.064 0.000 0.729 61 K HN 0.037 nan 8.250 nan 0.000 0.446 62 R N -0.341 119.942 120.500 -0.362 0.000 2.119 62 R HA 0.081 4.417 4.340 -0.006 0.000 0.222 62 R C 1.248 177.108 176.300 -0.733 0.000 1.088 62 R CA 1.260 56.954 56.100 -0.676 0.000 0.984 62 R CB -0.021 29.599 30.300 -1.133 0.000 0.884 62 R HN 0.261 nan 8.270 nan 0.000 0.447 63 F N -1.610 118.311 119.950 -0.048 0.000 2.746 63 F HA 0.340 4.864 4.527 -0.006 0.000 0.313 63 F C 1.335 177.138 175.800 0.005 0.000 1.095 63 F CA 0.021 58.005 58.000 -0.026 0.000 1.224 63 F CB 0.893 39.882 39.000 -0.018 0.000 1.060 63 F HN 0.064 nan 8.300 nan 0.000 0.584 64 G N 1.674 110.551 108.800 0.127 0.000 2.225 64 G HA2 -0.341 3.616 3.960 -0.006 0.000 0.267 64 G HA3 -0.341 3.616 3.960 -0.006 0.000 0.267 64 G C 0.277 175.248 174.900 0.118 0.000 1.024 64 G CA 0.205 45.361 45.100 0.092 0.000 0.784 64 G HN 0.563 nan 8.290 nan 0.000 0.507 65 C N -1.389 118.018 119.300 0.178 0.000 2.382 65 C HA 0.882 5.339 4.460 -0.006 0.000 0.363 65 C C 1.035 176.095 174.990 0.117 0.000 1.213 65 C CA -1.648 57.461 59.018 0.152 0.000 2.363 65 C CB 1.287 29.145 27.740 0.196 0.000 2.397 65 C HN 0.756 nan 8.230 nan 0.000 0.573 66 R N 1.487 122.036 120.500 0.081 0.000 2.490 66 R HA 0.512 4.848 4.340 -0.006 0.000 0.280 66 R C -0.861 175.466 176.300 0.044 0.000 1.077 66 R CA -0.275 55.858 56.100 0.054 0.000 1.065 66 R CB 0.321 30.646 30.300 0.042 0.000 1.003 66 R HN 0.778 nan 8.270 nan 0.000 0.470 67 I N 6.437 127.019 120.570 0.020 0.000 2.389 67 I HA 0.309 4.475 4.170 -0.006 0.000 0.288 67 I C -0.065 176.000 176.117 -0.086 0.000 0.999 67 I CA -0.765 60.516 61.300 -0.032 0.000 1.129 67 I CB 1.677 39.660 38.000 -0.028 0.000 1.288 67 I HN 0.636 nan 8.210 nan 0.000 0.444 68 I N 5.204 125.678 120.570 -0.159 0.000 2.339 68 I HA 0.388 4.555 4.170 -0.006 0.000 0.290 68 I C 0.553 176.470 176.117 -0.334 0.000 0.994 68 I CA -0.655 60.499 61.300 -0.243 0.000 1.191 68 I CB 1.834 39.625 38.000 -0.348 0.000 1.343 68 I HN 0.610 nan 8.210 nan 0.000 0.458 69 A N 4.954 127.506 122.820 -0.447 0.000 2.376 69 A HA 0.471 4.788 4.320 -0.006 0.000 0.298 69 A C 0.903 178.063 177.584 -0.706 0.000 1.271 69 A CA -0.353 51.182 52.037 -0.836 0.000 0.926 69 A CB -0.128 18.049 19.000 -1.370 0.000 1.141 69 A HN 0.933 nan 8.150 nan 0.000 0.539 70 G N 1.697 110.228 108.800 -0.448 0.000 3.401 70 G HA2 0.324 4.281 3.960 -0.006 0.000 0.251 70 G HA3 0.324 4.281 3.960 -0.006 0.000 0.251 70 G C 0.424 175.268 174.900 -0.092 0.000 0.960 70 G CA -0.169 44.789 45.100 -0.237 0.000 1.900 70 G HN 0.804 nan 8.290 nan 0.000 0.645 71 F N 0.201 119.922 119.950 -0.382 0.000 2.615 71 F HA 0.114 4.638 4.527 -0.005 0.000 0.297 71 F C 1.393 177.106 175.800 -0.146 0.000 1.124 71 F CA -0.400 57.296 58.000 -0.507 0.000 1.451 71 F CB 0.150 38.874 39.000 -0.460 0.000 1.103 71 F HN 0.221 nan 8.300 nan 0.000 0.569 72 K N 1.388 121.818 120.400 0.050 0.000 3.451 72 K HA -0.180 4.137 4.320 -0.006 0.000 0.273 72 K C -0.445 176.245 176.600 0.150 0.000 0.944 72 K CA -0.284 56.001 56.287 -0.003 0.000 0.734 72 K CB -1.717 30.718 32.500 -0.108 0.000 1.437 72 K HN 0.016 nan 8.250 nan 0.000 0.454 73 V N 0.304 120.294 119.914 0.127 0.000 2.681 73 V HA 0.034 4.151 4.120 -0.006 0.000 0.306 73 V C 1.185 177.324 176.094 0.075 0.000 1.077 73 V CA 1.305 63.677 62.300 0.119 0.000 1.224 73 V CB 0.945 32.811 31.823 0.071 0.000 0.879 73 V HN 0.603 nan 8.190 nan 0.000 0.494 74 A N 3.494 126.335 122.820 0.035 0.000 3.106 74 A HA 0.429 4.746 4.320 -0.006 0.000 0.227 74 A C -0.210 177.314 177.584 -0.100 0.000 0.920 74 A CA -0.415 51.552 52.037 -0.117 0.000 1.088 74 A CB 0.028 18.915 19.000 -0.189 0.000 1.233 74 A HN 0.743 nan 8.150 nan 0.000 0.503 75 D N 0.106 120.473 120.400 -0.056 0.000 2.650 75 D HA 0.545 5.181 4.640 -0.006 0.000 0.255 75 D C 0.550 176.826 176.300 -0.040 0.000 1.135 75 D CA -0.378 53.599 54.000 -0.038 0.000 1.099 75 D CB 1.467 42.257 40.800 -0.016 0.000 1.273 75 D HN 0.469 nan 8.370 nan 0.000 0.628 76 I N -1.954 118.601 120.570 -0.025 0.000 3.004 76 I HA 0.237 4.404 4.170 -0.006 0.000 0.287 76 I C -1.787 174.322 176.117 -0.014 0.000 1.144 76 I CA -1.397 59.891 61.300 -0.020 0.000 1.353 76 I CB 0.354 38.346 38.000 -0.012 0.000 1.417 76 I HN 0.117 nan 8.210 nan 0.000 0.602 77 P HA -0.240 nan 4.420 nan 0.000 0.215 77 P C 1.379 178.681 177.300 0.002 0.000 1.163 77 P CA 1.688 64.787 63.100 -0.002 0.000 0.894 77 P CB 0.102 31.802 31.700 0.001 0.000 0.791 78 E N -0.845 119.356 120.200 0.001 0.000 2.058 78 E HA -0.161 4.186 4.350 -0.006 0.000 0.194 78 E C 1.820 178.422 176.600 0.003 0.000 0.997 78 E CA 2.148 58.550 56.400 0.003 0.000 0.801 78 E CB -1.297 28.404 29.700 0.002 0.000 0.746 78 E HN 0.115 nan 8.360 nan 0.000 0.450 79 T N 0.590 115.143 114.554 -0.002 0.000 2.857 79 T HA -0.053 4.294 4.350 -0.006 0.000 0.266 79 T C 1.502 176.202 174.700 0.001 0.000 1.048 79 T CA 1.065 63.164 62.100 -0.003 0.000 1.139 79 T CB -0.345 68.518 68.868 -0.009 0.000 0.874 79 T HN 0.154 nan 8.240 nan 0.000 0.455 80 N N 1.222 119.923 118.700 0.001 0.000 2.104 80 N HA -0.099 4.638 4.740 -0.006 0.000 0.190 80 N C 1.805 177.319 175.510 0.006 0.000 1.024 80 N CA 1.034 54.087 53.050 0.005 0.000 0.853 80 N CB -0.286 38.203 38.487 0.002 0.000 1.008 80 N HN 0.572 nan 8.380 nan 0.000 0.424 81 E N 0.887 121.094 120.200 0.012 0.000 2.077 81 E HA -0.177 4.169 4.350 -0.006 0.000 0.193 81 E C 1.446 178.055 176.600 0.016 0.000 0.989 81 E CA 1.137 57.550 56.400 0.022 0.000 0.800 81 E CB 0.105 29.820 29.700 0.025 0.000 0.746 81 E HN 0.305 nan 8.360 nan 0.000 0.452 82 K N 0.167 120.573 120.400 0.010 0.000 2.057 82 K HA -0.119 4.198 4.320 -0.006 0.000 0.207 82 K C 2.252 178.853 176.600 0.002 0.000 1.049 82 K CA 1.426 57.719 56.287 0.009 0.000 0.931 82 K CB -0.135 32.368 32.500 0.006 0.000 0.714 82 K HN 0.234 nan 8.250 nan 0.000 0.440 83 I N 0.781 121.351 120.570 0.001 0.000 2.226 83 I HA -0.346 3.821 4.170 -0.006 0.000 0.245 83 I C 2.444 178.530 176.117 -0.051 0.000 1.100 83 I CA 0.941 62.248 61.300 0.013 0.000 1.374 83 I CB -0.373 37.656 38.000 0.049 0.000 1.057 83 I HN 0.254 nan 8.210 nan 0.000 0.413 84 C N 0.243 119.471 119.300 -0.119 0.000 2.429 84 C HA -0.160 4.297 4.460 -0.006 0.000 0.277 84 C C 2.977 177.763 174.990 -0.340 0.000 1.262 84 C CA 0.874 59.672 59.018 -0.366 0.000 1.733 84 C CB -1.164 26.454 27.740 -0.204 0.000 2.010 84 C HN 0.451 nan 8.230 nan 0.000 0.483 85 R N 1.024 121.490 120.500 -0.056 0.000 2.073 85 R HA -0.134 4.203 4.340 -0.006 0.000 0.234 85 R C 2.251 178.571 176.300 0.032 0.000 1.134 85 R CA 1.819 57.951 56.100 0.054 0.000 0.952 85 R CB -0.421 29.916 30.300 0.062 0.000 0.850 85 R HN 0.485 nan 8.270 nan 0.000 0.433 86 A N -0.229 122.594 122.820 0.005 0.000 1.902 86 A HA -0.131 4.186 4.320 -0.006 0.000 0.217 86 A C 2.163 179.765 177.584 0.030 0.000 1.181 86 A CA 2.012 54.067 52.037 0.029 0.000 0.623 86 A CB -0.821 18.200 19.000 0.036 0.000 0.818 86 A HN 0.461 nan 8.150 nan 0.000 0.443 87 T N -0.411 114.118 114.554 -0.042 0.000 2.777 87 T HA -0.075 4.272 4.350 -0.006 0.000 0.266 87 T C 1.488 176.154 174.700 -0.058 0.000 1.040 87 T CA 1.535 63.587 62.100 -0.079 0.000 1.141 87 T CB -0.392 68.327 68.868 -0.249 0.000 0.868 87 T HN 0.392 nan 8.240 nan 0.000 0.444 88 F N 1.621 121.581 119.950 0.017 0.000 2.259 88 F HA 0.152 4.676 4.527 -0.004 0.000 0.298 88 F C 2.234 178.041 175.800 0.012 0.000 1.088 88 F CA 0.231 58.231 58.000 0.001 0.000 1.358 88 F CB -0.585 38.416 39.000 0.002 0.000 1.040 88 F HN 0.087 nan 8.300 nan 0.000 0.505 89 K N 0.017 120.531 120.400 0.190 0.000 2.209 89 K HA -0.056 4.261 4.320 -0.006 0.000 0.204 89 K C 2.064 178.721 176.600 0.095 0.000 1.048 89 K CA 1.073 57.431 56.287 0.119 0.000 0.940 89 K CB -0.360 32.192 32.500 0.087 0.000 0.729 89 K HN 0.194 nan 8.250 nan 0.000 0.451 90 A N 0.209 123.085 122.820 0.094 0.000 2.206 90 A HA 0.125 4.442 4.320 -0.006 0.000 0.211 90 A C 1.452 179.082 177.584 0.078 0.000 1.158 90 A CA 1.101 53.185 52.037 0.079 0.000 0.761 90 A CB -0.230 18.819 19.000 0.082 0.000 0.801 90 A HN 0.439 nan 8.150 nan 0.000 0.473 91 G N -2.354 106.503 108.800 0.095 0.000 2.184 91 G HA2 0.147 4.104 3.960 -0.006 0.000 0.206 91 G HA3 0.147 4.104 3.960 -0.006 0.000 0.206 91 G C 0.439 175.391 174.900 0.087 0.000 0.995 91 G CA 0.063 45.213 45.100 0.083 0.000 0.651 91 G HN 1.540 nan 8.290 nan 0.000 0.511 92 A N 0.561 123.443 122.820 0.104 0.000 2.511 92 A HA 0.492 4.809 4.320 -0.006 0.000 0.242 92 A C 1.178 178.861 177.584 0.165 0.000 1.069 92 A CA 0.981 53.069 52.037 0.085 0.000 0.763 92 A CB 0.242 19.238 19.000 -0.007 0.000 1.001 92 A HN 0.251 nan 8.150 nan 0.000 0.498 93 D N 0.794 121.242 120.400 0.080 0.000 2.249 93 D HA 0.257 4.894 4.640 -0.006 0.000 0.205 93 D C 0.707 177.057 176.300 0.083 0.000 0.962 93 D CA 1.698 55.725 54.000 0.045 0.000 0.860 93 D CB 0.290 41.107 40.800 0.029 0.000 0.955 93 D HN 0.712 nan 8.370 nan 0.000 0.505 94 A N 0.159 123.077 122.820 0.162 0.000 2.609 94 A HA 0.677 4.993 4.320 -0.006 0.000 0.291 94 A C -1.561 176.128 177.584 0.174 0.000 1.096 94 A CA -0.590 51.602 52.037 0.259 0.000 0.684 94 A CB 1.924 21.104 19.000 0.300 0.000 1.282 94 A HN 0.072 nan 8.150 nan 0.000 0.412 95 I N 0.791 121.486 120.570 0.208 0.000 2.686 95 I HA 0.560 4.727 4.170 -0.006 0.000 0.295 95 I C -1.395 174.737 176.117 0.026 0.000 1.114 95 I CA -1.079 60.192 61.300 -0.048 0.000 1.038 95 I CB 1.584 39.473 38.000 -0.184 0.000 1.238 95 I HN 0.629 nan 8.210 nan 0.000 0.420 96 I N 7.184 127.703 120.570 -0.084 0.000 2.365 96 I HA 0.368 4.535 4.170 -0.006 0.000 0.291 96 I C -0.717 175.389 176.117 -0.017 0.000 1.004 96 I CA -0.659 60.628 61.300 -0.021 0.000 1.311 96 I CB 1.540 39.480 38.000 -0.100 0.000 1.401 96 I HN 0.188 nan 8.210 nan 0.000 0.491 97 V N 5.415 125.336 119.914 0.010 0.000 2.540 97 V HA 0.295 4.412 4.120 -0.006 0.000 0.302 97 V C 0.007 176.104 176.094 0.005 0.000 1.035 97 V CA -0.836 61.471 62.300 0.011 0.000 0.873 97 V CB 1.697 33.535 31.823 0.024 0.000 0.992 97 V HN 0.562 nan 8.190 nan 0.000 0.428 98 H N 2.612 121.670 119.070 -0.020 0.000 2.764 98 H HA 0.186 4.740 4.556 -0.004 0.000 0.341 98 H C 1.098 176.372 175.328 -0.089 0.000 1.072 98 H CA 0.966 56.989 56.048 -0.042 0.000 1.444 98 H CB 1.880 31.512 29.762 -0.217 0.000 1.458 98 H HN 0.847 nan 8.280 nan 0.000 0.572 99 G N 3.471 112.387 108.800 0.194 0.000 2.662 99 G HA2 -0.162 3.795 3.960 -0.006 0.000 0.212 99 G HA3 -0.162 3.795 3.960 -0.006 0.000 0.212 99 G C 1.469 176.442 174.900 0.121 0.000 1.141 99 G CA 0.033 45.209 45.100 0.125 0.000 0.797 99 G HN 0.666 nan 8.290 nan 0.000 0.531 100 F N 1.863 121.891 119.950 0.130 0.000 2.250 100 F HA 0.096 4.617 4.527 -0.010 0.000 0.301 100 F C -0.406 175.409 175.800 0.025 0.000 1.077 100 F CA 0.259 58.293 58.000 0.058 0.000 1.348 100 F CB -1.400 37.610 39.000 0.017 0.000 1.040 100 F HN 0.031 nan 8.300 nan 0.000 0.509 101 P HA 0.239 nan 4.420 nan 0.000 0.242 101 P C 0.350 177.623 177.300 -0.046 0.000 1.197 101 P CA 1.177 64.159 63.100 -0.196 0.000 0.765 101 P CB -0.015 31.475 31.700 -0.350 0.000 0.936 102 G N -1.158 107.638 108.800 -0.006 0.000 2.555 102 G HA2 0.067 4.024 3.960 -0.006 0.000 0.686 102 G HA3 0.067 4.024 3.960 -0.006 0.000 0.686 102 G C 0.717 175.625 174.900 0.012 0.000 1.275 102 G CA -0.476 44.635 45.100 0.019 0.000 0.871 102 G HN 0.076 nan 8.290 nan 0.000 0.603 103 A N -0.266 122.567 122.820 0.022 0.000 1.933 103 A HA 0.070 4.386 4.320 -0.006 0.000 0.218 103 A C 2.166 179.758 177.584 0.013 0.000 1.175 103 A CA 2.641 54.691 52.037 0.021 0.000 0.628 103 A CB -0.606 18.409 19.000 0.025 0.000 0.814 103 A HN 1.399 nan 8.150 nan 0.000 0.444 104 D N -0.162 120.243 120.400 0.009 0.000 2.144 104 D HA -0.097 4.540 4.640 -0.006 0.000 0.199 104 D C 1.811 178.112 176.300 0.002 0.000 0.984 104 D CA 1.650 55.654 54.000 0.006 0.000 0.834 104 D CB -0.956 39.847 40.800 0.005 0.000 0.955 104 D HN 0.294 nan 8.370 nan 0.000 0.465 105 S N -0.349 115.347 115.700 -0.008 0.000 2.402 105 S HA -0.053 4.414 4.470 -0.006 0.000 0.229 105 S C 2.181 176.777 174.600 -0.007 0.000 1.021 105 S CA 0.669 58.859 58.200 -0.016 0.000 0.974 105 S CB -0.158 63.015 63.200 -0.044 0.000 0.800 105 S HN 0.189 nan 8.310 nan 0.000 0.484 106 V N 1.589 121.502 119.914 -0.002 0.000 2.379 106 V HA -0.084 4.033 4.120 -0.006 0.000 0.245 106 V C 2.441 178.543 176.094 0.012 0.000 1.044 106 V CA 1.598 63.901 62.300 0.005 0.000 1.036 106 V CB -0.533 31.296 31.823 0.009 0.000 0.664 106 V HN 0.368 nan 8.190 nan 0.000 0.453 107 R N 0.352 120.859 120.500 0.012 0.000 2.105 107 R HA -0.170 4.167 4.340 -0.006 0.000 0.239 107 R C 2.265 178.578 176.300 0.022 0.000 1.135 107 R CA 1.587 57.696 56.100 0.015 0.000 0.967 107 R CB -0.423 29.885 30.300 0.014 0.000 0.861 107 R HN 0.491 nan 8.270 nan 0.000 0.442 108 A N 0.266 123.098 122.820 0.020 0.000 1.908 108 A HA -0.203 4.114 4.320 -0.006 0.000 0.218 108 A C 2.417 180.027 177.584 0.043 0.000 1.181 108 A CA 1.689 53.741 52.037 0.026 0.000 0.627 108 A CB -0.854 18.157 19.000 0.017 0.000 0.818 108 A HN 0.596 nan 8.150 nan 0.000 0.445 109 C N -0.858 118.468 119.300 0.045 0.000 2.466 109 C HA 0.031 4.488 4.460 -0.006 0.000 0.278 109 C C 2.602 177.655 174.990 0.105 0.000 1.288 109 C CA 0.774 59.838 59.018 0.076 0.000 1.722 109 C CB -1.486 26.289 27.740 0.059 0.000 2.017 109 C HN 0.621 nan 8.230 nan 0.000 0.488 110 L N 1.334 122.593 121.223 0.061 0.000 2.083 110 L HA -0.160 4.176 4.340 -0.006 0.000 0.209 110 L C 2.384 179.280 176.870 0.044 0.000 1.083 110 L CA 1.329 56.195 54.840 0.043 0.000 0.752 110 L CB -0.795 41.272 42.059 0.014 0.000 0.899 110 L HN 0.418 nan 8.230 nan 0.000 0.433 111 N N -0.058 118.669 118.700 0.045 0.000 2.069 111 N HA -0.153 4.583 4.740 -0.006 0.000 0.191 111 N C 1.884 177.429 175.510 0.058 0.000 1.031 111 N CA 1.382 54.456 53.050 0.040 0.000 0.852 111 N CB -0.550 37.958 38.487 0.036 0.000 1.018 111 N HN 0.112 nan 8.380 nan 0.000 0.423 112 V N 1.529 121.504 119.914 0.103 0.000 2.358 112 V HA -0.156 3.961 4.120 -0.006 0.000 0.246 112 V C 2.421 178.608 176.094 0.154 0.000 1.047 112 V CA 1.690 64.085 62.300 0.158 0.000 1.035 112 V CB -1.013 30.948 31.823 0.229 0.000 0.658 112 V HN 0.292 nan 8.190 nan 0.000 0.452 113 A N -0.110 122.808 122.820 0.163 0.000 1.902 113 A HA -0.289 4.027 4.320 -0.006 0.000 0.217 113 A C 2.299 179.801 177.584 -0.137 0.000 1.181 113 A CA 2.098 54.088 52.037 -0.078 0.000 0.623 113 A CB -0.509 18.499 19.000 0.013 0.000 0.818 113 A HN 0.645 nan 8.150 nan 0.000 0.443 114 E N -0.285 119.885 120.200 -0.051 0.000 2.072 114 E HA -0.246 4.100 4.350 -0.006 0.000 0.191 114 E C 2.032 178.599 176.600 -0.055 0.000 0.985 114 E CA 1.300 57.667 56.400 -0.055 0.000 0.801 114 E CB -0.213 29.471 29.700 -0.027 0.000 0.750 114 E HN 0.741 nan 8.360 nan 0.000 0.452 115 E N -0.097 120.087 120.200 -0.028 0.000 2.085 115 E HA -0.201 4.145 4.350 -0.006 0.000 0.194 115 E C 1.753 178.329 176.600 -0.039 0.000 0.994 115 E CA 1.427 57.816 56.400 -0.017 0.000 0.801 115 E CB -0.010 29.699 29.700 0.014 0.000 0.743 115 E HN 0.372 nan 8.360 nan 0.000 0.453 116 M N -0.842 118.712 119.600 -0.076 0.000 2.428 116 M HA 0.190 4.667 4.480 -0.006 0.000 0.239 116 M C 0.883 177.073 176.300 -0.183 0.000 1.121 116 M CA 0.565 55.797 55.300 -0.113 0.000 1.019 116 M CB 1.161 33.698 32.600 -0.104 0.000 1.485 116 M HN 0.259 nan 8.290 nan 0.000 0.484 117 G N 2.243 110.933 108.800 -0.183 0.000 2.272 117 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.280 117 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.280 117 G C -0.173 174.577 174.900 -0.250 0.000 1.067 117 G CA -0.056 44.940 45.100 -0.173 0.000 0.902 117 G HN 0.339 nan 8.290 nan 0.000 0.500 118 R N -0.722 119.534 120.500 -0.406 0.000 3.029 118 R HA 0.770 5.107 4.340 -0.006 0.000 0.239 118 R C -0.119 175.994 176.300 -0.312 0.000 1.351 118 R CA -0.864 54.931 56.100 -0.508 0.000 1.052 118 R CB 0.687 30.224 30.300 -1.271 0.000 1.354 118 R HN 0.290 nan 8.270 nan 0.000 0.499 119 E N 0.470 120.577 120.200 -0.154 0.000 2.244 119 E HA 0.468 4.815 4.350 -0.006 0.000 0.266 119 E C -0.793 175.904 176.600 0.162 0.000 0.914 119 E CA -0.971 55.429 56.400 0.000 0.000 0.794 119 E CB 2.596 32.329 29.700 0.054 0.000 1.210 119 E HN 0.105 nan 8.360 nan 0.000 0.414 120 V N 2.514 122.477 119.914 0.083 0.000 2.495 120 V HA 0.387 4.504 4.120 -0.006 0.000 0.298 120 V C -0.901 175.200 176.094 0.012 0.000 1.031 120 V CA -0.656 61.719 62.300 0.125 0.000 0.871 120 V CB 0.898 32.754 31.823 0.055 0.000 0.988 120 V HN 0.469 nan 8.190 nan 0.000 0.432 121 F N 4.645 124.568 119.950 -0.045 0.000 2.444 121 F HA 0.566 5.089 4.527 -0.007 0.000 0.342 121 F C -0.143 175.587 175.800 -0.117 0.000 1.121 121 F CA -0.696 57.254 58.000 -0.083 0.000 0.997 121 F CB 1.748 40.730 39.000 -0.029 0.000 1.130 121 F HN 0.294 nan 8.300 nan 0.000 0.454 122 L N 5.771 126.931 121.223 -0.106 0.000 2.260 122 L HA 0.459 4.796 4.340 -0.006 0.000 0.289 122 L C -0.916 175.998 176.870 0.073 0.000 1.057 122 L CA -0.610 54.194 54.840 -0.060 0.000 0.811 122 L CB 0.654 42.603 42.059 -0.184 0.000 1.184 122 L HN 0.515 nan 8.230 nan 0.000 0.429 123 L N 5.587 126.857 121.223 0.079 0.000 2.315 123 L HA 0.373 4.710 4.340 -0.006 0.000 0.283 123 L C 1.043 178.018 176.870 0.176 0.000 1.089 123 L CA 0.780 55.676 54.840 0.093 0.000 0.833 123 L CB 0.754 42.782 42.059 -0.051 0.000 1.170 123 L HN 0.932 nan 8.230 nan 0.000 0.442 124 T N 1.127 115.797 114.554 0.193 0.000 3.207 124 T HA 0.166 4.513 4.350 -0.006 0.000 0.229 124 T C 0.517 175.330 174.700 0.189 0.000 0.999 124 T CA 0.032 62.251 62.100 0.198 0.000 1.386 124 T CB -0.286 68.686 68.868 0.173 0.000 1.130 124 T HN 0.575 nan 8.240 nan 0.000 0.435 125 E N 0.217 120.500 120.200 0.138 0.000 2.204 125 E HA 0.498 4.845 4.350 -0.006 0.000 0.276 125 E C -0.809 175.867 176.600 0.127 0.000 0.974 125 E CA -0.609 55.861 56.400 0.118 0.000 0.815 125 E CB 1.304 31.040 29.700 0.059 0.000 1.119 125 E HN 0.402 nan 8.360 nan 0.000 0.393 126 M N 1.521 121.211 119.600 0.149 0.000 2.368 126 M HA 0.123 4.599 4.480 -0.006 0.000 0.311 126 M C 1.225 177.605 176.300 0.132 0.000 1.168 126 M CA -0.251 55.166 55.300 0.196 0.000 1.044 126 M CB 1.521 34.346 32.600 0.375 0.000 1.506 126 M HN 0.645 nan 8.290 nan 0.000 0.475 127 S N -1.078 114.734 115.700 0.186 0.000 2.501 127 S HA 0.002 4.469 4.470 -0.006 0.000 0.220 127 S C 0.612 175.283 174.600 0.118 0.000 0.997 127 S CA -0.099 58.172 58.200 0.119 0.000 0.919 127 S CB -0.448 62.813 63.200 0.101 0.000 0.778 127 S HN 0.769 nan 8.310 nan 0.000 0.523 128 H N 1.008 120.096 119.070 0.029 0.000 2.546 128 H HA 0.424 4.976 4.556 -0.006 0.000 0.365 128 H C -2.317 173.015 175.328 0.007 0.000 1.220 128 H CA -1.894 54.166 56.048 0.020 0.000 1.386 128 H CB -0.473 29.307 29.762 0.029 0.000 1.510 128 H HN -0.089 nan 8.280 nan 0.000 0.591 129 P HA -0.123 nan 4.420 nan 0.000 0.215 129 P C 1.739 178.895 177.300 -0.239 0.000 1.157 129 P CA 2.432 65.457 63.100 -0.125 0.000 0.874 129 P CB -0.414 31.266 31.700 -0.033 0.000 0.790 130 G N -0.192 108.462 108.800 -0.243 0.000 2.501 130 G HA2 -0.235 3.722 3.960 -0.006 0.000 0.220 130 G HA3 -0.235 3.722 3.960 -0.006 0.000 0.220 130 G C 1.562 176.245 174.900 -0.360 0.000 1.114 130 G CA 0.739 45.714 45.100 -0.208 0.000 0.757 130 G HN 0.355 nan 8.290 nan 0.000 0.559 131 A N 0.718 123.114 122.820 -0.708 0.000 2.070 131 A HA -0.007 4.309 4.320 -0.006 0.000 0.220 131 A C 2.091 179.539 177.584 -0.227 0.000 1.159 131 A CA 1.624 53.418 52.037 -0.406 0.000 0.656 131 A CB -0.252 18.522 19.000 -0.376 0.000 0.800 131 A HN 0.498 nan 8.150 nan 0.000 0.453 132 E N -0.648 119.409 120.200 -0.239 0.000 2.208 132 E HA -0.115 4.232 4.350 -0.006 0.000 0.193 132 E C 1.905 178.354 176.600 -0.253 0.000 0.988 132 E CA 0.921 57.206 56.400 -0.192 0.000 0.828 132 E CB -0.237 29.364 29.700 -0.165 0.000 0.763 132 E HN 0.698 nan 8.360 nan 0.000 0.478 133 M N -0.639 118.740 119.600 -0.370 0.000 2.086 133 M HA -0.131 4.345 4.480 -0.006 0.000 0.261 133 M C 1.234 176.988 176.300 -0.909 0.000 1.067 133 M CA 1.895 56.763 55.300 -0.719 0.000 1.116 133 M CB -0.031 31.995 32.600 -0.957 0.000 1.348 133 M HN 0.130 nan 8.290 nan 0.000 0.407 134 F N -2.282 117.613 119.950 -0.093 0.000 2.671 134 F HA 0.244 4.772 4.527 0.001 0.000 0.303 134 F C 1.809 177.553 175.800 -0.094 0.000 0.935 134 F CA -0.360 57.582 58.000 -0.097 0.000 1.136 134 F CB 0.026 38.944 39.000 -0.136 0.000 0.929 134 F HN -0.121 nan 8.300 nan 0.000 0.659 135 I N 0.692 121.297 120.570 0.058 0.000 2.202 135 I HA -0.271 3.896 4.170 -0.006 0.000 0.242 135 I C 2.585 178.726 176.117 0.039 0.000 1.091 135 I CA 1.562 62.887 61.300 0.042 0.000 1.368 135 I CB -0.425 37.605 38.000 0.050 0.000 1.058 135 I HN 0.228 nan 8.210 nan 0.000 0.410 136 Q N 1.196 120.991 119.800 -0.007 0.000 2.077 136 Q HA -0.220 4.116 4.340 -0.006 0.000 0.206 136 Q C 2.170 178.170 176.000 0.000 0.000 0.989 136 Q CA 2.194 57.988 55.803 -0.014 0.000 0.853 136 Q CB -0.395 28.311 28.738 -0.053 0.000 0.907 136 Q HN 0.562 nan 8.270 nan 0.000 0.418 137 G N -0.684 108.117 108.800 0.001 0.000 2.498 137 G HA2 -0.099 3.858 3.960 -0.006 0.000 0.219 137 G HA3 -0.099 3.858 3.960 -0.006 0.000 0.219 137 G C 1.120 176.041 174.900 0.035 0.000 1.119 137 G CA 0.705 45.813 45.100 0.013 0.000 0.766 137 G HN 0.478 nan 8.290 nan 0.000 0.552 138 A N -0.040 122.813 122.820 0.055 0.000 2.288 138 A HA 0.704 5.020 4.320 -0.006 0.000 0.216 138 A C 2.458 180.090 177.584 0.080 0.000 1.199 138 A CA 1.189 53.270 52.037 0.073 0.000 0.891 138 A CB -0.092 18.967 19.000 0.098 0.000 0.923 138 A HN 0.473 nan 8.150 nan 0.000 0.500 139 A N 0.965 123.827 122.820 0.071 0.000 1.892 139 A HA -0.234 4.083 4.320 -0.006 0.000 0.218 139 A C 1.687 179.305 177.584 0.057 0.000 1.188 139 A CA 2.136 54.219 52.037 0.076 0.000 0.631 139 A CB -0.543 18.491 19.000 0.057 0.000 0.822 139 A HN 0.403 nan 8.150 nan 0.000 0.447 140 D N -0.384 120.034 120.400 0.030 0.000 2.117 140 D HA -0.107 4.530 4.640 -0.006 0.000 0.197 140 D C 1.967 178.284 176.300 0.028 0.000 0.987 140 D CA 1.220 55.228 54.000 0.013 0.000 0.829 140 D CB -0.260 40.539 40.800 -0.002 0.000 0.961 140 D HN 0.433 nan 8.370 nan 0.000 0.460 141 E N 0.258 120.483 120.200 0.041 0.000 2.150 141 E HA -0.062 4.284 4.350 -0.006 0.000 0.193 141 E C 2.446 179.088 176.600 0.071 0.000 0.985 141 E CA 0.194 56.623 56.400 0.049 0.000 0.814 141 E CB -0.080 29.650 29.700 0.049 0.000 0.752 141 E HN 0.411 nan 8.360 nan 0.000 0.466 142 I N 1.022 121.648 120.570 0.093 0.000 2.252 142 I HA -0.244 3.923 4.170 -0.006 0.000 0.245 142 I C 2.464 178.665 176.117 0.140 0.000 1.102 142 I CA 0.995 62.369 61.300 0.123 0.000 1.385 142 I CB -0.314 37.780 38.000 0.157 0.000 1.064 142 I HN -0.005 nan 8.210 nan 0.000 0.414 143 A N 0.928 123.820 122.820 0.120 0.000 1.902 143 A HA -0.197 4.119 4.320 -0.006 0.000 0.217 143 A C 2.394 180.034 177.584 0.094 0.000 1.181 143 A CA 1.424 53.529 52.037 0.115 0.000 0.623 143 A CB -0.550 18.446 19.000 -0.007 0.000 0.818 143 A HN 0.308 nan 8.150 nan 0.000 0.443 144 R N -1.241 119.292 120.500 0.054 0.000 2.096 144 R HA -0.103 4.234 4.340 -0.006 0.000 0.235 144 R C 2.331 178.674 176.300 0.073 0.000 1.127 144 R CA 1.527 57.654 56.100 0.045 0.000 0.968 144 R CB -0.443 29.874 30.300 0.029 0.000 0.861 144 R HN 0.717 nan 8.270 nan 0.000 0.440 145 M N 0.252 119.903 119.600 0.085 0.000 2.086 145 M HA -0.115 4.362 4.480 -0.006 0.000 0.261 145 M C 2.060 178.421 176.300 0.102 0.000 1.067 145 M CA 2.197 57.546 55.300 0.082 0.000 1.116 145 M CB -0.363 32.285 32.600 0.080 0.000 1.348 145 M HN 0.227 nan 8.290 nan 0.000 0.407 146 G N -0.324 108.572 108.800 0.160 0.000 2.421 146 G HA2 -0.171 3.786 3.960 -0.006 0.000 0.216 146 G HA3 -0.171 3.786 3.960 -0.006 0.000 0.216 146 G C 1.331 176.358 174.900 0.213 0.000 1.171 146 G CA 1.042 46.257 45.100 0.192 0.000 0.775 146 G HN 0.408 nan 8.290 nan 0.000 0.543 147 V N 1.546 121.597 119.914 0.229 0.000 2.332 147 V HA -0.164 3.952 4.120 -0.006 0.000 0.248 147 V C 2.490 178.639 176.094 0.093 0.000 1.055 147 V CA 2.174 64.569 62.300 0.158 0.000 1.038 147 V CB -0.413 31.452 31.823 0.070 0.000 0.651 147 V HN 0.286 nan 8.190 nan 0.000 0.450 148 D N -0.103 120.341 120.400 0.073 0.000 2.264 148 D HA -0.065 4.571 4.640 -0.006 0.000 0.208 148 D C 1.761 178.087 176.300 0.043 0.000 0.966 148 D CA 1.023 55.052 54.000 0.049 0.000 0.864 148 D CB -0.039 40.786 40.800 0.041 0.000 0.933 148 D HN 0.372 nan 8.370 nan 0.000 0.499 149 L N -0.770 120.482 121.223 0.049 0.000 2.607 149 L HA 0.223 4.560 4.340 -0.006 0.000 0.228 149 L C 1.316 178.200 176.870 0.025 0.000 1.123 149 L CA 0.160 55.019 54.840 0.032 0.000 0.890 149 L CB 0.203 42.278 42.059 0.027 0.000 1.103 149 L HN 0.070 nan 8.230 nan 0.000 0.468 150 G N 0.278 109.101 108.800 0.040 0.000 2.136 150 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.242 150 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.242 150 G C 0.269 175.177 174.900 0.014 0.000 0.989 150 G CA 0.051 45.169 45.100 0.031 0.000 0.682 150 G HN 0.099 nan 8.290 nan 0.000 0.522 151 V N 0.262 120.181 119.914 0.008 0.000 2.655 151 V HA 0.228 4.344 4.120 -0.006 0.000 0.300 151 V C 1.444 177.501 176.094 -0.061 0.000 1.044 151 V CA 1.268 63.498 62.300 -0.117 0.000 1.095 151 V CB 1.408 33.070 31.823 -0.268 0.000 0.952 151 V HN 0.426 nan 8.190 nan 0.000 0.485 152 K N 2.417 122.734 120.400 -0.138 0.000 2.380 152 K HA 0.251 4.568 4.320 -0.006 0.000 0.198 152 K C -0.009 176.567 176.600 -0.041 0.000 1.070 152 K CA -0.053 56.238 56.287 0.007 0.000 1.040 152 K CB 0.439 32.928 32.500 -0.019 0.000 0.903 152 K HN 0.596 nan 8.250 nan 0.000 0.549 153 N N 0.646 119.092 118.700 -0.424 0.000 2.342 153 N HA 0.288 5.025 4.740 -0.006 0.000 0.293 153 N C -1.267 173.857 175.510 -0.643 0.000 1.026 153 N CA -0.292 52.419 53.050 -0.566 0.000 0.857 153 N CB 1.363 38.999 38.487 -1.418 0.000 1.256 153 N HN -0.095 nan 8.380 nan 0.000 0.484 154 Y N -0.515 119.739 120.300 -0.076 0.000 2.605 154 Y HA 0.560 5.106 4.550 -0.006 0.000 0.343 154 Y C -0.135 175.845 175.900 0.133 0.000 1.036 154 Y CA -0.952 57.178 58.100 0.051 0.000 1.065 154 Y CB 1.737 40.206 38.460 0.015 0.000 1.288 154 Y HN 0.077 nan 8.280 nan 0.000 0.481 155 V N 1.253 121.332 119.914 0.274 0.000 2.531 155 V HA 0.897 5.014 4.120 -0.006 0.000 0.301 155 V C -0.129 176.046 176.094 0.134 0.000 1.034 155 V CA -0.619 61.782 62.300 0.169 0.000 0.865 155 V CB 1.435 33.329 31.823 0.118 0.000 0.995 155 V HN 0.937 nan 8.190 nan 0.000 0.424 156 G N 4.081 112.935 108.800 0.089 0.000 2.642 156 G HA2 0.780 4.737 3.960 -0.006 0.000 0.293 156 G HA3 0.780 4.737 3.960 -0.006 0.000 0.293 156 G C -3.234 171.697 174.900 0.051 0.000 1.341 156 G CA -1.649 43.491 45.100 0.067 0.000 0.916 156 G HN 0.487 nan 8.290 nan 0.000 0.474 157 P HA 0.127 nan 4.420 nan 0.000 0.282 157 P C 0.707 178.028 177.300 0.034 0.000 1.274 157 P CA 0.042 63.166 63.100 0.040 0.000 0.770 157 P CB 1.991 33.710 31.700 0.033 0.000 0.867 158 S N 3.085 118.809 115.700 0.039 0.000 2.428 158 S HA -0.097 4.369 4.470 -0.006 0.000 0.230 158 S C 1.642 176.265 174.600 0.037 0.000 1.014 158 S CA 1.860 60.087 58.200 0.044 0.000 0.957 158 S CB -0.972 62.249 63.200 0.035 0.000 0.784 158 S HN 0.614 nan 8.310 nan 0.000 0.499 159 T N -0.505 114.065 114.554 0.028 0.000 3.072 159 T HA 0.146 4.493 4.350 -0.006 0.000 0.266 159 T C 0.792 175.496 174.700 0.007 0.000 1.127 159 T CA 0.269 62.380 62.100 0.018 0.000 1.107 159 T CB -0.270 68.609 68.868 0.017 0.000 0.910 159 T HN 0.320 nan 8.240 nan 0.000 0.513 160 R N 1.496 121.997 120.500 0.002 0.000 2.547 160 R HA 0.252 4.588 4.340 -0.006 0.000 0.280 160 R C -2.136 174.147 176.300 -0.028 0.000 1.630 160 R CA -1.867 54.223 56.100 -0.017 0.000 1.470 160 R CB 1.372 31.653 30.300 -0.032 0.000 1.178 160 R HN 0.167 nan 8.270 nan 0.000 0.591 161 P HA -0.207 nan 4.420 nan 0.000 0.216 161 P C 0.443 177.640 177.300 -0.172 0.000 1.153 161 P CA 1.497 64.601 63.100 0.007 0.000 0.858 161 P CB 0.566 32.330 31.700 0.106 0.000 0.789 162 E N -0.877 119.242 120.200 -0.135 0.000 2.208 162 E HA -0.093 4.254 4.350 -0.006 0.000 0.193 162 E C 2.296 178.765 176.600 -0.218 0.000 0.988 162 E CA 0.755 57.038 56.400 -0.194 0.000 0.828 162 E CB -0.424 29.213 29.700 -0.105 0.000 0.763 162 E HN 0.119 nan 8.360 nan 0.000 0.478 163 R N -0.083 120.324 120.500 -0.156 0.000 2.073 163 R HA -0.004 4.332 4.340 -0.006 0.000 0.229 163 R C 2.241 178.441 176.300 -0.166 0.000 1.120 163 R CA 0.513 56.535 56.100 -0.129 0.000 0.967 163 R CB -0.812 29.442 30.300 -0.076 0.000 0.862 163 R HN 0.216 nan 8.270 nan 0.000 0.436 164 L N 0.936 122.046 121.223 -0.188 0.000 2.083 164 L HA -0.092 4.245 4.340 -0.006 0.000 0.209 164 L C 2.390 179.037 176.870 -0.373 0.000 1.083 164 L CA 1.744 56.476 54.840 -0.181 0.000 0.752 164 L CB -0.720 41.298 42.059 -0.069 0.000 0.899 164 L HN 0.088 nan 8.230 nan 0.000 0.433 165 S N -0.871 114.360 115.700 -0.782 0.000 2.368 165 S HA -0.243 4.223 4.470 -0.006 0.000 0.225 165 S C 2.272 176.625 174.600 -0.411 0.000 1.030 165 S CA 1.357 58.927 58.200 -1.050 0.000 0.999 165 S CB -0.325 62.103 63.200 -1.286 0.000 0.844 165 S HN 0.498 nan 8.310 nan 0.000 0.459 166 R N 0.910 121.234 120.500 -0.293 0.000 2.081 166 R HA 0.042 4.379 4.340 -0.006 0.000 0.235 166 R C 2.151 178.367 176.300 -0.139 0.000 1.131 166 R CA 1.576 57.574 56.100 -0.169 0.000 0.960 166 R CB -1.197 29.025 30.300 -0.130 0.000 0.856 166 R HN 0.478 nan 8.270 nan 0.000 0.436 167 L N 0.661 121.798 121.223 -0.143 0.000 2.017 167 L HA -0.076 4.261 4.340 -0.006 0.000 0.208 167 L C 2.283 179.065 176.870 -0.147 0.000 1.073 167 L CA 2.120 56.884 54.840 -0.127 0.000 0.745 167 L CB -0.776 41.226 42.059 -0.094 0.000 0.894 167 L HN 0.184 nan 8.230 nan 0.000 0.432 168 R N 0.335 120.765 120.500 -0.117 0.000 2.091 168 R HA -0.222 4.114 4.340 -0.006 0.000 0.238 168 R C 2.277 178.535 176.300 -0.069 0.000 1.136 168 R CA 2.104 58.165 56.100 -0.066 0.000 0.959 168 R CB -0.777 29.548 30.300 0.042 0.000 0.856 168 R HN 0.670 nan 8.270 nan 0.000 0.437 169 E N -0.248 119.909 120.200 -0.072 0.000 2.110 169 E HA -0.168 4.179 4.350 -0.006 0.000 0.193 169 E C 1.886 178.445 176.600 -0.068 0.000 0.988 169 E CA 1.635 58.002 56.400 -0.054 0.000 0.804 169 E CB -0.129 29.538 29.700 -0.054 0.000 0.745 169 E HN 0.499 nan 8.360 nan 0.000 0.458 170 I N 1.453 121.965 120.570 -0.096 0.000 2.252 170 I HA -0.222 3.944 4.170 -0.006 0.000 0.245 170 I C 2.535 178.568 176.117 -0.139 0.000 1.102 170 I CA 0.979 62.218 61.300 -0.102 0.000 1.385 170 I CB -0.297 37.641 38.000 -0.105 0.000 1.064 170 I HN 0.307 nan 8.210 nan 0.000 0.414 171 I N -1.101 119.332 120.570 -0.229 0.000 3.251 171 I HA 0.324 4.490 4.170 -0.006 0.000 0.277 171 I C 1.034 177.067 176.117 -0.139 0.000 1.268 171 I CA 0.382 61.498 61.300 -0.306 0.000 1.449 171 I CB -0.782 36.806 38.000 -0.688 0.000 1.083 171 I HN 0.234 nan 8.210 nan 0.000 0.464 172 G N 1.626 110.375 108.800 -0.085 0.000 2.746 172 G HA2 -0.198 3.759 3.960 -0.006 0.000 0.685 172 G HA3 -0.198 3.759 3.960 -0.006 0.000 0.685 172 G C 0.036 174.933 174.900 -0.005 0.000 1.350 172 G CA -0.070 45.012 45.100 -0.030 0.000 0.837 172 G HN 0.256 nan 8.290 nan 0.000 0.564 173 Q N 0.085 119.894 119.800 0.016 0.000 2.224 173 Q HA -0.045 4.291 4.340 -0.006 0.000 0.203 173 Q C 2.312 178.343 176.000 0.051 0.000 0.970 173 Q CA 2.365 58.189 55.803 0.035 0.000 0.865 173 Q CB -0.231 28.526 28.738 0.033 0.000 0.922 173 Q HN 0.904 nan 8.270 nan 0.000 0.445 174 D N -0.310 120.118 120.400 0.046 0.000 2.224 174 D HA -0.049 4.588 4.640 -0.006 0.000 0.205 174 D C 0.334 176.691 176.300 0.094 0.000 0.965 174 D CA 0.270 54.306 54.000 0.060 0.000 0.852 174 D CB -0.087 40.739 40.800 0.043 0.000 0.947 174 D HN -0.180 nan 8.370 nan 0.000 0.494 175 S N -0.447 115.314 115.700 0.101 0.000 2.579 175 S HA 0.195 4.662 4.470 -0.006 0.000 0.275 175 S C -0.401 174.340 174.600 0.236 0.000 1.345 175 S CA -0.671 57.633 58.200 0.172 0.000 1.031 175 S CB 0.328 63.618 63.200 0.150 0.000 0.892 175 S HN 0.254 nan 8.310 nan 0.000 0.529 176 F N 2.892 122.896 119.950 0.090 0.000 2.410 176 F HA 0.606 5.129 4.527 -0.006 0.000 0.349 176 F C -0.690 175.202 175.800 0.154 0.000 1.117 176 F CA -1.284 56.764 58.000 0.079 0.000 1.104 176 F CB 0.664 39.668 39.000 0.007 0.000 1.122 176 F HN 0.330 nan 8.300 nan 0.000 0.483 177 L N 8.870 129.899 121.223 -0.324 0.000 2.376 177 L HA 0.617 4.954 4.340 -0.006 0.000 0.275 177 L C -1.077 175.572 176.870 -0.367 0.000 0.987 177 L CA -0.671 54.048 54.840 -0.202 0.000 0.828 177 L CB 1.333 43.367 42.059 -0.042 0.000 1.249 177 L HN 0.583 nan 8.230 nan 0.000 0.409 178 I N 0.983 121.432 120.570 -0.202 0.000 2.693 178 I HA 0.844 5.011 4.170 -0.006 0.000 0.303 178 I C -0.639 175.456 176.117 -0.036 0.000 1.025 178 I CA -0.554 60.653 61.300 -0.156 0.000 1.086 178 I CB 2.184 40.113 38.000 -0.120 0.000 1.268 178 I HN 0.624 nan 8.210 nan 0.000 0.440 179 S N 5.310 120.994 115.700 -0.026 0.000 2.677 179 S HA 0.655 5.122 4.470 -0.006 0.000 0.283 179 S C -2.878 171.726 174.600 0.007 0.000 1.159 179 S CA -1.041 57.163 58.200 0.007 0.000 1.001 179 S CB 1.901 65.115 63.200 0.023 0.000 1.032 179 S HN 0.667 nan 8.310 nan 0.000 0.487 180 P HA 0.611 nan 4.420 nan 0.000 0.285 180 P C 0.486 177.801 177.300 0.026 0.000 1.285 180 P CA 0.038 63.146 63.100 0.015 0.000 0.854 180 P CB 1.316 33.025 31.700 0.015 0.000 1.180 181 G N -1.145 107.669 108.800 0.022 0.000 2.168 181 G HA2 -0.141 3.816 3.960 -0.006 0.000 0.197 181 G HA3 -0.141 3.816 3.960 -0.006 0.000 0.197 181 G C -0.300 174.607 174.900 0.011 0.000 0.997 181 G CA -0.244 44.870 45.100 0.024 0.000 0.658 181 G HN 0.479 nan 8.290 nan 0.000 0.513 182 V N 0.895 120.811 119.914 0.003 0.000 2.498 182 V HA 0.664 4.781 4.120 -0.006 0.000 0.279 182 V C 1.538 177.619 176.094 -0.021 0.000 1.048 182 V CA 1.289 63.586 62.300 -0.005 0.000 0.967 182 V CB 0.552 32.371 31.823 -0.006 0.000 0.988 182 V HN 1.957 nan 8.190 nan 0.000 0.473 183 G N 4.901 113.687 108.800 -0.024 0.000 3.226 183 G HA2 -0.198 3.759 3.960 -0.006 0.000 0.270 183 G HA3 -0.198 3.759 3.960 -0.006 0.000 0.270 183 G C 1.155 176.032 174.900 -0.038 0.000 1.592 183 G CA 0.324 45.401 45.100 -0.038 0.000 1.055 183 G HN 1.331 nan 8.290 nan 0.000 0.582 184 A N -0.089 122.699 122.820 -0.053 0.000 1.917 184 A HA -0.063 4.254 4.320 -0.006 0.000 0.219 184 A C 2.205 179.775 177.584 -0.023 0.000 1.182 184 A CA 2.639 54.647 52.037 -0.048 0.000 0.633 184 A CB -0.583 18.375 19.000 -0.070 0.000 0.819 184 A HN 0.780 nan 8.150 nan 0.000 0.448 185 Q N -2.088 117.706 119.800 -0.011 0.000 2.444 185 Q HA 0.274 4.610 4.340 -0.006 0.000 0.206 185 Q C 1.196 177.199 176.000 0.005 0.000 0.948 185 Q CA 0.418 56.225 55.803 0.006 0.000 0.946 185 Q CB 0.185 28.936 28.738 0.022 0.000 1.027 185 Q HN 0.921 nan 8.270 nan 0.000 0.513 186 G N 0.133 108.931 108.800 -0.003 0.000 2.195 186 G HA2 -0.215 3.742 3.960 -0.006 0.000 0.224 186 G HA3 -0.215 3.742 3.960 -0.006 0.000 0.224 186 G C 0.394 175.295 174.900 0.002 0.000 0.990 186 G CA -0.444 44.655 45.100 -0.002 0.000 0.639 186 G HN 0.515 nan 8.290 nan 0.000 0.514 187 G N 0.056 108.859 108.800 0.005 0.000 2.491 187 G HA2 0.449 4.406 3.960 -0.006 0.000 0.242 187 G HA3 0.449 4.406 3.960 -0.006 0.000 0.242 187 G C -0.448 174.455 174.900 0.005 0.000 1.266 187 G CA 0.655 45.761 45.100 0.011 0.000 0.844 187 G HN 0.433 nan 8.290 nan 0.000 0.571 188 D N 1.639 122.045 120.400 0.010 0.000 2.198 188 D HA 0.393 5.030 4.640 -0.006 0.000 0.245 188 D C -1.345 174.954 176.300 -0.000 0.000 1.079 188 D CA -1.771 52.229 54.000 0.001 0.000 0.854 188 D CB 2.135 42.937 40.800 0.003 0.000 1.148 188 D HN 0.023 nan 8.370 nan 0.000 0.456 189 P HA -0.077 nan 4.420 nan 0.000 0.213 189 P C 1.311 178.600 177.300 -0.018 0.000 1.170 189 P CA 1.402 64.494 63.100 -0.013 0.000 0.902 189 P CB 0.085 31.773 31.700 -0.020 0.000 0.789 190 G N -0.090 108.695 108.800 -0.025 0.000 2.446 190 G HA2 -0.250 3.707 3.960 -0.006 0.000 0.217 190 G HA3 -0.250 3.707 3.960 -0.006 0.000 0.217 190 G C 1.538 176.404 174.900 -0.058 0.000 1.168 190 G CA 0.695 45.771 45.100 -0.039 0.000 0.771 190 G HN 0.196 nan 8.290 nan 0.000 0.551 191 E N 0.409 120.588 120.200 -0.036 0.000 2.085 191 E HA -0.103 4.244 4.350 -0.006 0.000 0.194 191 E C 2.800 179.387 176.600 -0.022 0.000 0.994 191 E CA 1.477 57.859 56.400 -0.031 0.000 0.801 191 E CB -0.784 28.931 29.700 0.024 0.000 0.743 191 E HN 0.353 nan 8.360 nan 0.000 0.453 192 T N 1.754 116.321 114.554 0.020 0.000 2.788 192 T HA -0.075 4.271 4.350 -0.006 0.000 0.268 192 T C 1.915 176.622 174.700 0.012 0.000 1.044 192 T CA 0.670 62.810 62.100 0.066 0.000 1.139 192 T CB -0.140 68.756 68.868 0.047 0.000 0.867 192 T HN 0.107 nan 8.240 nan 0.000 0.454 193 L N 0.595 121.788 121.223 -0.050 0.000 2.622 193 L HA 0.109 4.445 4.340 -0.006 0.000 0.233 193 L C 2.474 179.236 176.870 -0.179 0.000 1.156 193 L CA 0.412 55.207 54.840 -0.075 0.000 0.866 193 L CB -0.332 41.697 42.059 -0.049 0.000 0.980 193 L HN 0.164 nan 8.230 nan 0.000 0.448 194 R N -0.712 119.565 120.500 -0.372 0.000 2.148 194 R HA -0.034 4.303 4.340 -0.006 0.000 0.223 194 R C 1.391 177.197 176.300 -0.822 0.000 1.088 194 R CA 1.271 56.955 56.100 -0.694 0.000 0.985 194 R CB 0.067 29.695 30.300 -1.120 0.000 0.880 194 R HN 0.329 nan 8.270 nan 0.000 0.451 195 F N -0.804 119.139 119.950 -0.012 0.000 2.619 195 F HA 0.363 4.887 4.527 -0.005 0.000 0.281 195 F C 0.985 176.770 175.800 -0.026 0.000 1.065 195 F CA -0.626 57.364 58.000 -0.018 0.000 1.304 195 F CB 0.047 39.034 39.000 -0.022 0.000 1.059 195 F HN -0.158 nan 8.300 nan 0.000 0.648 196 A N 0.673 123.564 122.820 0.118 0.000 2.302 196 A HA 0.259 4.575 4.320 -0.006 0.000 0.285 196 A C 0.601 178.178 177.584 -0.012 0.000 1.105 196 A CA -0.332 51.722 52.037 0.029 0.000 0.816 196 A CB 0.205 19.214 19.000 0.014 0.000 1.067 196 A HN 0.253 nan 8.150 nan 0.000 0.489 197 D N 0.188 120.547 120.400 -0.067 0.000 2.249 197 D HA 0.266 4.903 4.640 -0.006 0.000 0.205 197 D C 0.589 176.907 176.300 0.030 0.000 0.962 197 D CA 1.649 55.654 54.000 0.009 0.000 0.860 197 D CB 0.322 41.177 40.800 0.091 0.000 0.955 197 D HN 0.670 nan 8.370 nan 0.000 0.505 198 A N 0.637 123.419 122.820 -0.063 0.000 2.594 198 A HA 0.596 4.913 4.320 -0.006 0.000 0.295 198 A C -0.937 176.632 177.584 -0.024 0.000 1.071 198 A CA -0.822 51.218 52.037 0.005 0.000 0.685 198 A CB 1.254 20.306 19.000 0.088 0.000 1.285 198 A HN 0.104 nan 8.150 nan 0.000 0.405 199 I N -0.759 119.812 120.570 0.003 0.000 2.525 199 I HA 0.733 4.899 4.170 -0.006 0.000 0.301 199 I C -0.824 175.292 176.117 -0.001 0.000 0.992 199 I CA -0.844 60.455 61.300 -0.003 0.000 1.162 199 I CB 1.574 39.574 38.000 0.001 0.000 1.332 199 I HN 0.474 nan 8.210 nan 0.000 0.458 200 I N 5.587 126.153 120.570 -0.008 0.000 2.336 200 I HA 0.444 4.610 4.170 -0.006 0.000 0.292 200 I C -0.652 175.465 176.117 -0.001 0.000 0.991 200 I CA -0.790 60.505 61.300 -0.008 0.000 1.227 200 I CB 1.801 39.788 38.000 -0.021 0.000 1.366 200 I HN 0.357 nan 8.210 nan 0.000 0.466 201 V N 5.653 125.570 119.914 0.006 0.000 2.577 201 V HA 0.547 4.664 4.120 -0.006 0.000 0.303 201 V C 0.466 176.574 176.094 0.023 0.000 1.042 201 V CA -0.330 61.969 62.300 -0.002 0.000 0.872 201 V CB 1.371 33.184 31.823 -0.016 0.000 0.998 201 V HN 0.964 nan 8.190 nan 0.000 0.423 202 G N 3.130 111.931 108.800 0.002 0.000 2.583 202 G HA2 0.134 4.090 3.960 -0.006 0.000 0.214 202 G HA3 0.134 4.090 3.960 -0.006 0.000 0.214 202 G C 1.060 175.716 174.900 -0.407 0.000 2.072 202 G CA -0.151 44.982 45.100 0.055 0.000 0.745 202 G HN 0.541 nan 8.290 nan 0.000 0.762 203 R N 0.577 120.635 120.500 -0.736 0.000 2.119 203 R HA -0.090 4.246 4.340 -0.006 0.000 0.246 203 R C 2.812 178.814 176.300 -0.497 0.000 1.146 203 R CA 1.668 57.186 56.100 -0.971 0.000 0.962 203 R CB -0.456 29.535 30.300 -0.514 0.000 0.863 203 R HN 0.296 nan 8.270 nan 0.000 0.442 204 S N 0.226 115.761 115.700 -0.275 0.000 2.440 204 S HA -0.101 4.365 4.470 -0.006 0.000 0.238 204 S C 1.745 176.260 174.600 -0.141 0.000 1.010 204 S CA 1.036 59.138 58.200 -0.164 0.000 0.972 204 S CB -0.073 63.062 63.200 -0.108 0.000 0.774 204 S HN 0.260 nan 8.310 nan 0.000 0.501 205 I N -0.430 120.050 120.570 -0.151 0.000 2.900 205 I HA 0.002 4.169 4.170 -0.006 0.000 0.251 205 I C 2.052 178.164 176.117 -0.007 0.000 1.102 205 I CA 0.431 61.693 61.300 -0.062 0.000 1.457 205 I CB -0.388 37.607 38.000 -0.007 0.000 1.285 205 I HN 0.350 nan 8.210 nan 0.000 0.459 206 Y N 0.297 120.596 120.300 -0.001 0.000 2.574 206 Y HA 0.057 4.603 4.550 -0.006 0.000 0.294 206 Y C 1.704 177.610 175.900 0.011 0.000 1.142 206 Y CA 0.670 58.776 58.100 0.009 0.000 1.314 206 Y CB -0.489 37.982 38.460 0.018 0.000 0.991 206 Y HN 0.060 nan 8.280 nan 0.000 0.555 207 L N 0.523 121.701 121.223 -0.076 0.000 2.664 207 L HA 0.519 4.856 4.340 -0.006 0.000 0.233 207 L C 1.269 178.128 176.870 -0.019 0.000 1.113 207 L CA -0.440 54.390 54.840 -0.017 0.000 0.896 207 L CB -0.711 41.269 42.059 -0.132 0.000 1.163 207 L HN 0.299 nan 8.230 nan 0.000 0.497 208 A N -0.684 122.117 122.820 -0.032 0.000 2.425 208 A HA 0.098 4.414 4.320 -0.006 0.000 0.242 208 A C 1.020 178.606 177.584 0.003 0.000 1.077 208 A CA 0.065 52.087 52.037 -0.024 0.000 0.781 208 A CB 0.073 19.053 19.000 -0.034 0.000 1.020 208 A HN 0.337 nan 8.150 nan 0.000 0.494 209 D N 0.102 120.501 120.400 -0.000 0.000 2.144 209 D HA -0.077 4.559 4.640 -0.006 0.000 0.199 209 D C 0.436 176.744 176.300 0.013 0.000 0.984 209 D CA 1.665 55.670 54.000 0.009 0.000 0.834 209 D CB 0.131 40.934 40.800 0.004 0.000 0.955 209 D HN 0.473 nan 8.370 nan 0.000 0.465 210 N N -0.865 117.839 118.700 0.007 0.000 2.716 210 N HA 0.141 4.878 4.740 -0.006 0.000 0.253 210 N C -2.296 173.218 175.510 0.006 0.000 1.170 210 N CA -1.708 51.349 53.050 0.012 0.000 0.807 210 N CB 1.530 40.021 38.487 0.008 0.000 1.183 210 N HN -0.237 nan 8.380 nan 0.000 0.524 211 P HA -0.127 nan 4.420 nan 0.000 0.216 211 P C 1.078 178.377 177.300 -0.001 0.000 1.153 211 P CA 1.487 64.598 63.100 0.018 0.000 0.858 211 P CB 0.390 32.122 31.700 0.052 0.000 0.789 212 A N -0.147 122.696 122.820 0.039 0.000 1.877 212 A HA -0.150 4.167 4.320 -0.006 0.000 0.216 212 A C 2.338 179.873 177.584 -0.082 0.000 1.186 212 A CA 2.251 54.331 52.037 0.072 0.000 0.620 212 A CB -1.640 17.473 19.000 0.187 0.000 0.822 212 A HN 0.203 nan 8.150 nan 0.000 0.443 213 A N -0.274 122.522 122.820 -0.041 0.000 1.933 213 A HA 0.176 4.493 4.320 -0.006 0.000 0.218 213 A C 2.489 180.004 177.584 -0.115 0.000 1.175 213 A CA 2.052 54.049 52.037 -0.067 0.000 0.628 213 A CB -0.955 18.029 19.000 -0.027 0.000 0.814 213 A HN 1.040 nan 8.150 nan 0.000 0.444 214 A N -0.077 122.683 122.820 -0.101 0.000 1.877 214 A HA 0.166 4.483 4.320 -0.006 0.000 0.216 214 A C 2.521 180.008 177.584 -0.161 0.000 1.186 214 A CA 2.105 54.079 52.037 -0.105 0.000 0.620 214 A CB -1.050 17.905 19.000 -0.076 0.000 0.822 214 A HN 1.035 nan 8.150 nan 0.000 0.443 215 A N -0.156 122.526 122.820 -0.231 0.000 1.902 215 A HA 0.167 4.483 4.320 -0.006 0.000 0.217 215 A C 2.510 179.803 177.584 -0.484 0.000 1.181 215 A CA 2.114 53.951 52.037 -0.334 0.000 0.623 215 A CB -1.046 17.720 19.000 -0.390 0.000 0.818 215 A HN 1.082 nan 8.150 nan 0.000 0.443 216 A N -0.509 121.920 122.820 -0.651 0.000 1.933 216 A HA 0.118 4.434 4.320 -0.006 0.000 0.218 216 A C 2.377 179.834 177.584 -0.213 0.000 1.175 216 A CA 1.919 53.661 52.037 -0.491 0.000 0.628 216 A CB -1.312 17.492 19.000 -0.327 0.000 0.814 216 A HN 0.718 nan 8.150 nan 0.000 0.444 217 G N -0.004 108.696 108.800 -0.168 0.000 2.402 217 G HA2 -0.164 3.793 3.960 -0.006 0.000 0.216 217 G HA3 -0.164 3.793 3.960 -0.006 0.000 0.216 217 G C 1.523 176.372 174.900 -0.086 0.000 1.162 217 G CA 1.076 46.117 45.100 -0.098 0.000 0.777 217 G HN 0.477 nan 8.290 nan 0.000 0.539 218 I N 0.562 121.071 120.570 -0.102 0.000 2.179 218 I HA -0.142 4.025 4.170 -0.006 0.000 0.242 218 I C 2.654 178.735 176.117 -0.060 0.000 1.088 218 I CA 0.885 62.140 61.300 -0.074 0.000 1.357 218 I CB -0.202 37.752 38.000 -0.076 0.000 1.051 218 I HN 0.139 nan 8.210 nan 0.000 0.409 219 I N 0.549 121.073 120.570 -0.077 0.000 2.286 219 I HA -0.284 3.883 4.170 -0.006 0.000 0.248 219 I C 2.585 178.689 176.117 -0.022 0.000 1.115 219 I CA 1.301 62.579 61.300 -0.037 0.000 1.392 219 I CB -0.351 37.632 38.000 -0.027 0.000 1.065 219 I HN 0.252 nan 8.210 nan 0.000 0.418 220 E N 1.419 121.598 120.200 -0.035 0.000 2.110 220 E HA -0.220 4.126 4.350 -0.006 0.000 0.193 220 E C 2.169 178.758 176.600 -0.018 0.000 0.988 220 E CA 1.893 58.281 56.400 -0.020 0.000 0.804 220 E CB -0.201 29.484 29.700 -0.025 0.000 0.745 220 E HN 0.482 nan 8.360 nan 0.000 0.458 221 S N 0.029 115.714 115.700 -0.026 0.000 2.515 221 S HA -0.097 4.370 4.470 -0.006 0.000 0.231 221 S C 1.635 176.223 174.600 -0.020 0.000 0.987 221 S CA 0.802 58.989 58.200 -0.023 0.000 0.936 221 S CB -0.664 62.520 63.200 -0.027 0.000 0.766 221 S HN 0.532 nan 8.310 nan 0.000 0.528 222 I N -2.732 117.828 120.570 -0.017 0.000 3.833 222 I HA 0.434 4.601 4.170 -0.006 0.000 0.328 222 I C -0.025 176.089 176.117 -0.005 0.000 1.554 222 I CA -1.035 60.257 61.300 -0.013 0.000 1.116 222 I CB 0.092 38.084 38.000 -0.013 0.000 1.182 222 I HN -0.120 nan 8.210 nan 0.000 0.459 223 K N 0.000 120.398 120.400 -0.003 0.000 2.780 223 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 223 K CA 0.000 56.290 56.287 0.004 0.000 0.838 223 K CB 0.000 32.502 32.500 0.004 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543