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 3aoi_1_Z DATA FIRST_RESID 5 DATA SEQUENCE VKLTKAGYER LMQQLERERE RLQEATKILQ ELMESSDDYD DSGLEAAKQE DATA SEQUENCE KARIEARIDS LEDILSRAVI LEEGSGEVIG LGSVVELEDP LSGERLSVQV DATA SEQUENCE VSPAEANVLD TPMKISDASP MGKALLGHRV GDVLSLDTPK GRREFRVVAI DATA SEQUENCE HG 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.106 176.094 0.019 0.000 1.182 5 V CA 0.000 62.309 62.300 0.015 0.000 1.235 5 V CB 0.000 31.834 31.823 0.019 0.000 1.184 6 K N 5.412 125.824 120.400 0.019 0.000 2.443 6 K HA 0.921 5.241 4.320 -0.000 0.000 0.252 6 K C -1.549 175.068 176.600 0.030 0.000 0.933 6 K CA -0.758 55.542 56.287 0.022 0.000 0.792 6 K CB 2.907 35.414 32.500 0.012 0.000 1.185 6 K HN 0.503 nan 8.250 nan 0.000 0.425 7 L N 0.685 121.934 121.223 0.044 0.000 2.376 7 L HA 0.506 4.846 4.340 -0.000 0.000 0.258 7 L C 0.221 177.124 176.870 0.055 0.000 1.013 7 L CA -1.077 53.797 54.840 0.057 0.000 0.822 7 L CB 2.191 44.309 42.059 0.097 0.000 1.388 7 L HN 0.743 nan 8.230 nan 0.000 0.413 8 T N -2.583 112.003 114.554 0.053 0.000 2.902 8 T HA 0.303 4.653 4.350 -0.000 0.000 0.280 8 T C 0.859 175.598 174.700 0.065 0.000 0.992 8 T CA -0.551 61.575 62.100 0.043 0.000 1.015 8 T CB 1.239 70.127 68.868 0.034 0.000 1.044 8 T HN 0.631 nan 8.240 nan 0.000 0.520 9 K N 0.928 121.351 120.400 0.039 0.000 2.103 9 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 9 K C 2.466 179.119 176.600 0.088 0.000 1.048 9 K CA 1.447 57.760 56.287 0.042 0.000 0.930 9 K CB -0.616 31.887 32.500 0.005 0.000 0.716 9 K HN 0.735 nan 8.250 nan 0.000 0.444 10 A N 1.143 124.001 122.820 0.063 0.000 1.898 10 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 10 A C 2.427 180.053 177.584 0.069 0.000 1.181 10 A CA 1.801 53.873 52.037 0.058 0.000 0.620 10 A CB -0.991 18.030 19.000 0.036 0.000 0.819 10 A HN 0.417 nan 8.150 nan 0.000 0.442 11 G N -1.613 107.229 108.800 0.071 0.000 2.418 11 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 11 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 11 G C 1.558 176.507 174.900 0.081 0.000 1.158 11 G CA 1.235 46.371 45.100 0.061 0.000 0.771 11 G HN 0.594 nan 8.290 nan 0.000 0.545 12 Y N 1.099 121.398 120.300 -0.001 0.000 2.128 12 Y HA -0.148 4.402 4.550 -0.000 0.000 0.284 12 Y C 2.754 178.654 175.900 -0.001 0.000 1.154 12 Y CA 2.358 60.457 58.100 -0.001 0.000 1.149 12 Y CB -0.153 38.306 38.460 -0.001 0.000 0.976 12 Y HN 0.349 nan 8.280 nan 0.000 0.505 13 E N 0.118 120.458 120.200 0.233 0.000 2.038 13 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 13 E C 2.327 178.926 176.600 -0.003 0.000 1.000 13 E CA 1.593 58.067 56.400 0.124 0.000 0.803 13 E CB -0.148 29.622 29.700 0.117 0.000 0.750 13 E HN 0.498 nan 8.360 nan 0.000 0.448 14 R N 0.120 120.623 120.500 0.004 0.000 2.094 14 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 14 R C 2.645 178.910 176.300 -0.058 0.000 1.137 14 R CA 1.872 57.961 56.100 -0.019 0.000 0.943 14 R CB -0.474 29.823 30.300 -0.006 0.000 0.850 14 R HN 0.291 nan 8.270 nan 0.000 0.433 15 L N -0.260 120.908 121.223 -0.091 0.000 2.056 15 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 15 L C 2.606 179.369 176.870 -0.179 0.000 1.078 15 L CA 0.884 55.648 54.840 -0.125 0.000 0.749 15 L CB -0.441 41.536 42.059 -0.136 0.000 0.901 15 L HN 0.207 nan 8.230 nan 0.000 0.433 16 M N 0.227 119.654 119.600 -0.288 0.000 2.080 16 M HA -0.229 4.251 4.480 -0.000 0.000 0.260 16 M C 2.296 178.513 176.300 -0.138 0.000 1.068 16 M CA 1.886 57.010 55.300 -0.294 0.000 1.109 16 M CB -0.396 31.940 32.600 -0.441 0.000 1.342 16 M HN 0.135 nan 8.290 nan 0.000 0.405 17 Q N -0.810 118.934 119.800 -0.093 0.000 2.124 17 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 17 Q C 2.233 178.204 176.000 -0.048 0.000 0.977 17 Q CA 1.903 57.676 55.803 -0.050 0.000 0.850 17 Q CB -0.315 28.406 28.738 -0.028 0.000 0.901 17 Q HN 0.705 nan 8.270 nan 0.000 0.429 18 Q N 0.549 120.316 119.800 -0.056 0.000 2.096 18 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 18 Q C 2.109 178.081 176.000 -0.046 0.000 0.982 18 Q CA 1.236 57.012 55.803 -0.045 0.000 0.850 18 Q CB -0.103 28.607 28.738 -0.046 0.000 0.901 18 Q HN 0.323 nan 8.270 nan 0.000 0.422 19 L N 0.974 122.160 121.223 -0.062 0.000 2.042 19 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 19 L C 1.922 178.768 176.870 -0.040 0.000 1.076 19 L CA 1.911 56.718 54.840 -0.054 0.000 0.749 19 L CB -0.571 41.445 42.059 -0.072 0.000 0.893 19 L HN 0.180 nan 8.230 nan 0.000 0.432 20 E N 0.070 120.246 120.200 -0.040 0.000 2.038 20 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 20 E C 2.319 178.907 176.600 -0.020 0.000 1.000 20 E CA 1.270 57.654 56.400 -0.026 0.000 0.803 20 E CB -0.295 29.391 29.700 -0.023 0.000 0.750 20 E HN 0.407 nan 8.360 nan 0.000 0.448 21 R N 1.179 121.666 120.500 -0.021 0.000 2.083 21 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 21 R C 2.151 178.442 176.300 -0.015 0.000 1.137 21 R CA 1.047 57.138 56.100 -0.016 0.000 0.951 21 R CB -0.574 29.716 30.300 -0.016 0.000 0.851 21 R HN 0.223 nan 8.270 nan 0.000 0.434 22 E N 0.228 120.417 120.200 -0.019 0.000 2.204 22 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 22 E C 1.988 178.579 176.600 -0.014 0.000 0.990 22 E CA 0.884 57.273 56.400 -0.017 0.000 0.821 22 E CB -0.136 29.552 29.700 -0.020 0.000 0.750 22 E HN 0.345 nan 8.360 nan 0.000 0.477 23 R N 0.661 121.152 120.500 -0.015 0.000 2.075 23 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 23 R C 2.269 178.563 176.300 -0.009 0.000 1.126 23 R CA 1.191 57.284 56.100 -0.012 0.000 0.963 23 R CB -0.071 30.221 30.300 -0.012 0.000 0.858 23 R HN 0.191 nan 8.270 nan 0.000 0.435 24 E N 0.104 120.299 120.200 -0.009 0.000 2.110 24 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 24 E C 2.036 178.632 176.600 -0.006 0.000 0.988 24 E CA 1.072 57.468 56.400 -0.006 0.000 0.804 24 E CB 0.033 29.729 29.700 -0.006 0.000 0.745 24 E HN 0.246 nan 8.360 nan 0.000 0.458 25 R N 0.264 120.760 120.500 -0.007 0.000 2.092 25 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 25 R C 2.474 178.770 176.300 -0.006 0.000 1.119 25 R CA 0.909 57.005 56.100 -0.007 0.000 0.970 25 R CB -0.372 29.923 30.300 -0.008 0.000 0.864 25 R HN 0.148 nan 8.270 nan 0.000 0.440 26 L N 1.174 122.393 121.223 -0.006 0.000 2.056 26 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 26 L C 2.394 179.262 176.870 -0.004 0.000 1.078 26 L CA 1.784 56.621 54.840 -0.005 0.000 0.749 26 L CB -0.451 41.604 42.059 -0.006 0.000 0.901 26 L HN 0.117 nan 8.230 nan 0.000 0.433 27 Q N -0.692 119.106 119.800 -0.003 0.000 2.119 27 Q HA -0.211 4.129 4.340 -0.000 0.000 0.201 27 Q C 2.077 178.077 176.000 -0.001 0.000 0.972 27 Q CA 1.797 57.599 55.803 -0.002 0.000 0.847 27 Q CB -0.078 28.659 28.738 -0.002 0.000 0.903 27 Q HN 0.674 nan 8.270 nan 0.000 0.433 28 E N -0.270 119.929 120.200 -0.002 0.000 2.046 28 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 28 E C 1.889 178.488 176.600 -0.001 0.000 0.982 28 E CA 0.821 57.220 56.400 -0.001 0.000 0.800 28 E CB -0.085 29.614 29.700 -0.002 0.000 0.756 28 E HN 0.470 nan 8.360 nan 0.000 0.449 29 A N 0.917 123.736 122.820 -0.002 0.000 2.070 29 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 29 A C 2.263 179.847 177.584 0.001 0.000 1.159 29 A CA 1.601 53.637 52.037 -0.001 0.000 0.656 29 A CB -0.613 18.385 19.000 -0.003 0.000 0.800 29 A HN 0.166 nan 8.150 nan 0.000 0.453 30 T N -0.283 114.272 114.554 0.001 0.000 2.639 30 T HA -0.134 4.216 4.350 -0.000 0.000 0.261 30 T C 1.969 176.671 174.700 0.004 0.000 1.053 30 T CA 1.462 63.564 62.100 0.002 0.000 1.158 30 T CB -0.223 68.646 68.868 0.002 0.000 0.863 30 T HN 0.551 nan 8.240 nan 0.000 0.413 31 K N 0.653 121.056 120.400 0.004 0.000 2.015 31 K HA -0.181 4.139 4.320 -0.000 0.000 0.220 31 K C 2.282 178.886 176.600 0.006 0.000 1.055 31 K CA 1.836 58.126 56.287 0.005 0.000 0.951 31 K CB -0.565 31.937 32.500 0.003 0.000 0.725 31 K HN 0.257 nan 8.250 nan 0.000 0.449 32 I N 0.861 121.434 120.570 0.005 0.000 2.143 32 I HA -0.351 3.819 4.170 -0.000 0.000 0.245 32 I C 2.417 178.539 176.117 0.009 0.000 1.068 32 I CA 1.141 62.444 61.300 0.006 0.000 1.326 32 I CB -0.293 37.709 38.000 0.003 0.000 1.028 32 I HN 0.293 nan 8.210 nan 0.000 0.412 33 L N 0.338 121.566 121.223 0.009 0.000 2.046 33 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 33 L C 2.523 179.404 176.870 0.019 0.000 1.077 33 L CA 1.885 56.733 54.840 0.012 0.000 0.747 33 L CB -0.727 41.338 42.059 0.010 0.000 0.896 33 L HN 0.289 nan 8.230 nan 0.000 0.432 34 Q N -0.912 118.897 119.800 0.015 0.000 2.124 34 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 34 Q C 1.932 177.944 176.000 0.020 0.000 0.977 34 Q CA 1.698 57.511 55.803 0.017 0.000 0.850 34 Q CB -0.025 28.720 28.738 0.011 0.000 0.901 34 Q HN 0.587 nan 8.270 nan 0.000 0.429 35 E N 0.508 120.718 120.200 0.017 0.000 2.051 35 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 35 E C 2.204 178.821 176.600 0.028 0.000 0.991 35 E CA 0.986 57.397 56.400 0.019 0.000 0.799 35 E CB -0.283 29.425 29.700 0.014 0.000 0.748 35 E HN 0.439 nan 8.360 nan 0.000 0.449 36 L N 0.439 121.681 121.223 0.032 0.000 2.017 36 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 36 L C 2.793 179.711 176.870 0.080 0.000 1.073 36 L CA 1.023 55.891 54.840 0.048 0.000 0.745 36 L CB -0.409 41.671 42.059 0.034 0.000 0.894 36 L HN 0.139 nan 8.230 nan 0.000 0.432 37 M N -0.632 119.011 119.600 0.072 0.000 2.108 37 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 37 M C 2.008 178.345 176.300 0.061 0.000 1.066 37 M CA 1.884 57.236 55.300 0.088 0.000 1.107 37 M CB -0.562 32.072 32.600 0.057 0.000 1.356 37 M HN 0.309 nan 8.290 nan 0.000 0.406 38 E N -0.925 119.297 120.200 0.037 0.000 2.371 38 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 38 E C 1.972 178.584 176.600 0.020 0.000 1.012 38 E CA 0.421 56.831 56.400 0.017 0.000 0.860 38 E CB 0.098 29.804 29.700 0.010 0.000 0.811 38 E HN 0.319 nan 8.360 nan 0.000 0.502 39 S N 0.486 116.210 115.700 0.040 0.000 2.380 39 S HA -0.209 4.261 4.470 -0.000 0.000 0.217 39 S C 1.207 175.836 174.600 0.048 0.000 1.036 39 S CA 1.510 59.736 58.200 0.043 0.000 1.050 39 S CB -0.240 62.993 63.200 0.055 0.000 1.016 39 S HN 0.206 nan 8.310 nan 0.000 0.419 40 S N 0.971 116.728 115.700 0.095 0.000 3.581 40 S HA -0.200 4.270 4.470 -0.000 0.000 0.354 40 S C 0.259 174.903 174.600 0.073 0.000 1.059 40 S CA 0.985 59.239 58.200 0.089 0.000 1.060 40 S CB -1.468 61.696 63.200 -0.059 0.000 0.908 40 S HN 0.847 nan 8.310 nan 0.000 0.475 41 D N 1.184 121.634 120.400 0.083 0.000 2.805 41 D HA 0.075 4.715 4.640 -0.000 0.000 0.271 41 D C 0.637 176.984 176.300 0.078 0.000 1.166 41 D CA 0.581 54.617 54.000 0.059 0.000 1.004 41 D CB 0.007 40.830 40.800 0.039 0.000 1.136 41 D HN 0.314 nan 8.370 nan 0.000 0.444 42 D N 0.087 120.531 120.400 0.074 0.000 2.896 42 D HA 0.049 4.689 4.640 -0.000 0.000 0.240 42 D C -0.719 175.635 176.300 0.090 0.000 1.193 42 D CA -0.364 53.675 54.000 0.064 0.000 0.983 42 D CB -0.886 39.932 40.800 0.031 0.000 1.074 42 D HN 0.123 nan 8.370 nan 0.000 0.496 43 Y N 2.019 122.318 120.300 -0.001 0.000 2.258 43 Y HA 0.108 4.658 4.550 -0.000 0.000 0.345 43 Y C 0.695 176.594 175.900 -0.001 0.000 1.303 43 Y CA 0.226 58.326 58.100 -0.001 0.000 1.537 43 Y CB 0.550 39.010 38.460 -0.001 0.000 1.383 43 Y HN 0.404 nan 8.280 nan 0.000 0.606 44 D N 1.564 121.405 120.400 -0.931 0.000 2.803 44 D HA -0.263 4.377 4.640 -0.000 0.000 0.233 44 D C -0.881 175.267 176.300 -0.254 0.000 1.182 44 D CA 0.915 54.568 54.000 -0.578 0.000 0.726 44 D CB -1.218 39.436 40.800 -0.244 0.000 0.987 44 D HN 0.666 nan 8.370 nan 0.000 0.412 45 D N -0.845 119.415 120.400 -0.235 0.000 3.009 45 D HA 0.207 4.847 4.640 -0.000 0.000 0.318 45 D C 1.382 177.616 176.300 -0.111 0.000 1.273 45 D CA 0.339 54.264 54.000 -0.124 0.000 1.001 45 D CB 1.113 41.865 40.800 -0.080 0.000 1.411 45 D HN 0.084 nan 8.370 nan 0.000 0.577 46 S N -0.478 115.180 115.700 -0.070 0.000 2.368 46 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 46 S C 2.069 176.635 174.600 -0.057 0.000 1.030 46 S CA 1.828 59.994 58.200 -0.056 0.000 0.999 46 S CB -1.024 62.154 63.200 -0.037 0.000 0.844 46 S HN 0.633 nan 8.310 nan 0.000 0.459 47 G N 2.607 111.375 108.800 -0.053 0.000 2.843 47 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.232 47 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.232 47 G C 1.348 176.224 174.900 -0.040 0.000 1.186 47 G CA 1.507 46.583 45.100 -0.041 0.000 0.766 47 G HN 0.492 nan 8.290 nan 0.000 0.647 48 L N -0.163 121.022 121.223 -0.064 0.000 1.976 48 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 48 L C 3.169 180.014 176.870 -0.041 0.000 1.071 48 L CA 1.729 56.540 54.840 -0.048 0.000 0.746 48 L CB -0.436 41.580 42.059 -0.072 0.000 0.890 48 L HN 0.265 nan 8.230 nan 0.000 0.432 49 E N 0.075 120.242 120.200 -0.056 0.000 2.130 49 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 49 E C 2.033 178.616 176.600 -0.029 0.000 0.998 49 E CA 1.481 57.856 56.400 -0.041 0.000 0.806 49 E CB -0.343 29.328 29.700 -0.048 0.000 0.738 49 E HN 0.565 nan 8.360 nan 0.000 0.459 50 A N 1.540 124.342 122.820 -0.030 0.000 1.855 50 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 50 A C 2.487 180.062 177.584 -0.016 0.000 1.191 50 A CA 2.087 54.111 52.037 -0.021 0.000 0.613 50 A CB -0.773 18.214 19.000 -0.021 0.000 0.829 50 A HN 0.277 nan 8.150 nan 0.000 0.442 51 A N -0.102 122.709 122.820 -0.015 0.000 1.917 51 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 51 A C 2.132 179.712 177.584 -0.007 0.000 1.182 51 A CA 2.012 54.044 52.037 -0.009 0.000 0.633 51 A CB -0.492 18.505 19.000 -0.005 0.000 0.819 51 A HN 0.556 nan 8.150 nan 0.000 0.448 52 K N -0.960 119.435 120.400 -0.008 0.000 2.057 52 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 52 K C 2.422 179.018 176.600 -0.007 0.000 1.050 52 K CA 1.376 57.660 56.287 -0.006 0.000 0.935 52 K CB -0.179 32.317 32.500 -0.006 0.000 0.715 52 K HN 0.679 nan 8.250 nan 0.000 0.439 53 Q N 1.308 121.102 119.800 -0.010 0.000 2.050 53 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 53 Q C 2.081 178.076 176.000 -0.008 0.000 0.980 53 Q CA 1.735 57.532 55.803 -0.010 0.000 0.840 53 Q CB 0.062 28.793 28.738 -0.012 0.000 0.898 53 Q HN 0.296 nan 8.270 nan 0.000 0.424 54 E N 0.479 120.674 120.200 -0.009 0.000 2.051 54 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 54 E C 1.979 178.575 176.600 -0.007 0.000 0.991 54 E CA 1.614 58.009 56.400 -0.008 0.000 0.799 54 E CB -0.059 29.636 29.700 -0.007 0.000 0.748 54 E HN 0.225 nan 8.360 nan 0.000 0.449 55 K N 0.098 120.495 120.400 -0.006 0.000 2.113 55 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 55 K C 1.892 178.489 176.600 -0.005 0.000 1.047 55 K CA 1.436 57.720 56.287 -0.005 0.000 0.928 55 K CB -0.238 32.261 32.500 -0.003 0.000 0.716 55 K HN 0.197 nan 8.250 nan 0.000 0.446 56 A N 1.423 124.240 122.820 -0.005 0.000 1.841 56 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 56 A C 2.191 179.771 177.584 -0.006 0.000 1.195 56 A CA 1.571 53.604 52.037 -0.005 0.000 0.611 56 A CB -0.750 18.246 19.000 -0.006 0.000 0.835 56 A HN 0.424 nan 8.150 nan 0.000 0.443 57 R N -0.354 120.142 120.500 -0.007 0.000 2.119 57 R HA -0.195 4.145 4.340 -0.000 0.000 0.246 57 R C 1.889 178.184 176.300 -0.008 0.000 1.146 57 R CA 2.053 58.148 56.100 -0.008 0.000 0.962 57 R CB -0.438 29.858 30.300 -0.008 0.000 0.863 57 R HN 0.503 nan 8.270 nan 0.000 0.442 58 I N 1.181 121.746 120.570 -0.008 0.000 2.133 58 I HA -0.230 3.940 4.170 -0.000 0.000 0.238 58 I C 2.145 178.257 176.117 -0.009 0.000 1.074 58 I CA 1.470 62.765 61.300 -0.009 0.000 1.342 58 I CB -1.600 36.395 38.000 -0.008 0.000 1.053 58 I HN 0.262 nan 8.210 nan 0.000 0.404 59 E N 1.221 121.416 120.200 -0.008 0.000 2.147 59 E HA -0.253 4.097 4.350 -0.000 0.000 0.199 59 E C 2.261 178.856 176.600 -0.009 0.000 1.005 59 E CA 1.635 58.031 56.400 -0.008 0.000 0.810 59 E CB -0.201 29.495 29.700 -0.006 0.000 0.736 59 E HN 0.550 nan 8.360 nan 0.000 0.460 60 A N 1.497 124.312 122.820 -0.008 0.000 1.873 60 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 60 A C 2.109 179.687 177.584 -0.011 0.000 1.186 60 A CA 1.436 53.468 52.037 -0.009 0.000 0.616 60 A CB -0.382 18.613 19.000 -0.008 0.000 0.823 60 A HN 0.083 nan 8.150 nan 0.000 0.442 61 R N -0.841 119.652 120.500 -0.012 0.000 2.096 61 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 61 R C 1.816 178.105 176.300 -0.018 0.000 1.127 61 R CA 1.446 57.537 56.100 -0.015 0.000 0.968 61 R CB -0.500 29.791 30.300 -0.015 0.000 0.861 61 R HN 0.489 nan 8.270 nan 0.000 0.440 62 I N 1.149 121.709 120.570 -0.016 0.000 2.202 62 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 62 I C 1.630 177.736 176.117 -0.018 0.000 1.091 62 I CA 1.621 62.909 61.300 -0.019 0.000 1.368 62 I CB -0.335 37.656 38.000 -0.015 0.000 1.058 62 I HN 0.077 nan 8.210 nan 0.000 0.410 63 D N 0.151 120.543 120.400 -0.014 0.000 2.104 63 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 63 D C 2.406 178.698 176.300 -0.013 0.000 0.994 63 D CA 1.981 55.974 54.000 -0.012 0.000 0.830 63 D CB -0.482 40.313 40.800 -0.009 0.000 0.959 63 D HN 0.402 nan 8.370 nan 0.000 0.452 64 S N 0.458 116.149 115.700 -0.014 0.000 2.399 64 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 64 S C 2.285 176.873 174.600 -0.021 0.000 1.022 64 S CA 0.573 58.764 58.200 -0.015 0.000 0.983 64 S CB -0.608 62.584 63.200 -0.014 0.000 0.803 64 S HN 0.233 nan 8.310 nan 0.000 0.480 65 L N 1.020 122.227 121.223 -0.026 0.000 2.072 65 L HA 0.021 4.361 4.340 -0.000 0.000 0.205 65 L C 2.821 179.666 176.870 -0.041 0.000 1.079 65 L CA 1.354 56.171 54.840 -0.039 0.000 0.752 65 L CB -0.495 41.537 42.059 -0.045 0.000 0.906 65 L HN 0.361 nan 8.230 nan 0.000 0.436 66 E N -0.288 119.893 120.200 -0.031 0.000 2.208 66 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 66 E C 1.514 178.104 176.600 -0.016 0.000 0.988 66 E CA 0.959 57.344 56.400 -0.025 0.000 0.828 66 E CB 0.049 29.738 29.700 -0.017 0.000 0.763 66 E HN 0.378 nan 8.360 nan 0.000 0.478 67 D N 1.024 121.416 120.400 -0.013 0.000 2.085 67 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 67 D C 1.897 178.194 176.300 -0.004 0.000 0.981 67 D CA 0.918 54.914 54.000 -0.007 0.000 0.834 67 D CB 0.017 40.813 40.800 -0.007 0.000 0.992 67 D HN -0.009 nan 8.370 nan 0.000 0.457 68 I N 0.751 121.316 120.570 -0.010 0.000 2.208 68 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 68 I C 2.629 178.746 176.117 -0.000 0.000 1.097 68 I CA 0.787 62.083 61.300 -0.006 0.000 1.363 68 I CB -1.102 36.890 38.000 -0.014 0.000 1.051 68 I HN 0.183 nan 8.210 nan 0.000 0.413 69 L N 0.857 122.068 121.223 -0.020 0.000 2.291 69 L HA -0.156 4.184 4.340 -0.000 0.000 0.214 69 L C 2.742 179.632 176.870 0.034 0.000 1.120 69 L CA 1.286 56.114 54.840 -0.021 0.000 0.799 69 L CB -0.318 41.681 42.059 -0.101 0.000 0.925 69 L HN 0.367 nan 8.230 nan 0.000 0.446 70 S N 0.784 116.497 115.700 0.022 0.000 2.406 70 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 70 S C 1.293 175.917 174.600 0.039 0.000 1.020 70 S CA 0.395 58.614 58.200 0.032 0.000 0.965 70 S CB -0.091 63.119 63.200 0.017 0.000 0.798 70 S HN 0.470 nan 8.310 nan 0.000 0.488 71 R N 1.258 121.778 120.500 0.034 0.000 2.772 71 R HA 0.759 5.099 4.340 -0.000 0.000 0.358 71 R C -0.357 175.963 176.300 0.035 0.000 1.143 71 R CA -0.404 55.715 56.100 0.031 0.000 1.153 71 R CB -0.611 29.700 30.300 0.019 0.000 1.329 71 R HN 0.283 nan 8.270 nan 0.000 0.615 72 A N 0.345 123.198 122.820 0.055 0.000 2.306 72 A HA 0.772 5.092 4.320 -0.000 0.000 0.330 72 A C -0.377 177.239 177.584 0.053 0.000 1.146 72 A CA -0.709 51.362 52.037 0.058 0.000 0.827 72 A CB 1.149 20.200 19.000 0.085 0.000 1.178 72 A HN 0.147 nan 8.150 nan 0.000 0.490 73 V N 1.556 121.492 119.914 0.036 0.000 2.850 73 V HA 0.543 4.663 4.120 -0.000 0.000 0.315 73 V C -0.481 175.624 176.094 0.018 0.000 1.064 73 V CA -0.505 61.807 62.300 0.020 0.000 0.979 73 V CB 1.592 33.421 31.823 0.010 0.000 1.039 73 V HN 0.815 nan 8.190 nan 0.000 0.452 74 I N 3.279 123.848 120.570 -0.003 0.000 2.465 74 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 74 I C -0.989 175.121 176.117 -0.012 0.000 1.014 74 I CA -0.452 60.842 61.300 -0.011 0.000 1.093 74 I CB 1.417 39.389 38.000 -0.048 0.000 1.267 74 I HN 0.496 nan 8.210 nan 0.000 0.431 75 L N 7.107 128.327 121.223 -0.005 0.000 2.319 75 L HA 0.478 4.818 4.340 -0.000 0.000 0.281 75 L C 0.261 177.127 176.870 -0.006 0.000 1.005 75 L CA -0.601 54.236 54.840 -0.006 0.000 0.828 75 L CB 1.453 43.511 42.059 -0.001 0.000 1.227 75 L HN 0.572 nan 8.230 nan 0.000 0.415 76 E N 4.399 124.594 120.200 -0.010 0.000 1.842 76 E HA 0.006 4.356 4.350 -0.000 0.000 0.278 76 E C -0.750 175.848 176.600 -0.003 0.000 1.171 76 E CA -0.097 56.298 56.400 -0.008 0.000 1.127 76 E CB 0.370 30.063 29.700 -0.012 0.000 1.100 76 E HN 0.568 nan 8.360 nan 0.000 0.456 77 E N 2.207 122.408 120.200 0.002 0.000 3.170 77 E HA 0.318 4.668 4.350 -0.000 0.000 0.212 77 E C 0.750 177.357 176.600 0.011 0.000 1.143 77 E CA -0.601 55.802 56.400 0.005 0.000 1.139 77 E CB 0.743 30.446 29.700 0.006 0.000 1.346 77 E HN 0.355 nan 8.360 nan 0.000 0.432 78 G N -0.130 108.677 108.800 0.011 0.000 2.744 78 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.211 78 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.211 78 G C 0.453 175.367 174.900 0.022 0.000 1.146 78 G CA 0.175 45.285 45.100 0.018 0.000 0.787 78 G HN 0.411 nan 8.290 nan 0.000 0.534 79 S N -1.036 114.673 115.700 0.016 0.000 2.607 79 S HA 0.764 5.234 4.470 -0.000 0.000 0.303 79 S C -0.077 174.532 174.600 0.014 0.000 1.086 79 S CA 0.373 58.583 58.200 0.017 0.000 0.995 79 S CB 1.540 64.747 63.200 0.012 0.000 1.084 79 S HN 1.365 nan 8.310 nan 0.000 0.507 80 G N 2.046 110.854 108.800 0.015 0.000 2.347 80 G HA2 0.192 4.152 3.960 -0.000 0.000 0.477 80 G HA3 0.192 4.152 3.960 -0.000 0.000 0.477 80 G C -0.408 174.500 174.900 0.013 0.000 1.349 80 G CA 0.317 45.424 45.100 0.011 0.000 1.000 80 G HN 0.690 nan 8.290 nan 0.000 0.605 81 E N -1.103 119.104 120.200 0.011 0.000 2.378 81 E HA 0.311 4.661 4.350 -0.000 0.000 0.200 81 E C 1.361 177.969 176.600 0.013 0.000 0.882 81 E CA 0.851 57.258 56.400 0.012 0.000 1.061 81 E CB 0.247 29.955 29.700 0.013 0.000 1.049 81 E HN 0.805 nan 8.360 nan 0.000 0.494 82 V N 3.096 123.018 119.914 0.014 0.000 2.694 82 V HA -0.003 4.117 4.120 -0.000 0.000 0.306 82 V C 0.836 176.934 176.094 0.008 0.000 1.054 82 V CA 0.249 62.559 62.300 0.016 0.000 1.161 82 V CB 0.308 32.136 31.823 0.009 0.000 0.916 82 V HN 0.208 nan 8.190 nan 0.000 0.490 83 I N 4.531 125.108 120.570 0.011 0.000 2.581 83 I HA 0.390 4.560 4.170 -0.000 0.000 0.285 83 I C 1.004 177.112 176.117 -0.014 0.000 1.129 83 I CA 0.933 62.233 61.300 0.001 0.000 1.397 83 I CB 0.007 38.013 38.000 0.009 0.000 1.399 83 I HN 0.810 nan 8.210 nan 0.000 0.537 84 G N 6.044 114.837 108.800 -0.011 0.000 3.105 84 G HA2 0.580 4.540 3.960 -0.000 0.000 0.277 84 G HA3 0.580 4.540 3.960 -0.000 0.000 0.277 84 G C -0.735 174.159 174.900 -0.010 0.000 1.375 84 G CA -0.990 44.102 45.100 -0.014 0.000 0.962 84 G HN 0.344 nan 8.290 nan 0.000 0.541 85 L N 1.010 122.227 121.223 -0.009 0.000 2.513 85 L HA 0.305 4.645 4.340 -0.000 0.000 0.272 85 L C 1.590 178.461 176.870 0.001 0.000 1.187 85 L CA 1.729 56.567 54.840 -0.005 0.000 0.895 85 L CB 0.579 42.636 42.059 -0.003 0.000 1.147 85 L HN 1.205 nan 8.230 nan 0.000 0.483 86 G N 2.191 110.993 108.800 0.004 0.000 2.213 86 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 86 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 86 G C 0.330 175.237 174.900 0.012 0.000 0.992 86 G CA 0.019 45.125 45.100 0.010 0.000 0.632 86 G HN 0.550 nan 8.290 nan 0.000 0.511 87 S N 0.218 115.922 115.700 0.007 0.000 2.531 87 S HA 0.476 4.946 4.470 -0.000 0.000 0.279 87 S C 0.445 175.049 174.600 0.007 0.000 1.305 87 S CA -0.079 58.126 58.200 0.008 0.000 1.058 87 S CB 2.042 65.242 63.200 0.000 0.000 0.899 87 S HN 0.774 nan 8.310 nan 0.000 0.493 88 V N 4.892 124.816 119.914 0.016 0.000 2.304 88 V HA 0.247 4.366 4.120 -0.000 0.000 0.269 88 V C 0.180 176.260 176.094 -0.024 0.000 1.036 88 V CA -0.566 61.743 62.300 0.015 0.000 0.840 88 V CB 0.434 32.293 31.823 0.060 0.000 1.036 88 V HN 0.656 nan 8.190 nan 0.000 0.466 89 V N 4.350 124.244 119.914 -0.034 0.000 2.863 89 V HA 0.447 4.567 4.120 -0.000 0.000 0.307 89 V C 0.147 176.208 176.094 -0.056 0.000 1.061 89 V CA -0.659 61.608 62.300 -0.056 0.000 1.024 89 V CB 1.833 33.633 31.823 -0.038 0.000 1.049 89 V HN 0.883 nan 8.190 nan 0.000 0.471 90 E N 2.922 123.084 120.200 -0.063 0.000 2.244 90 E HA 0.544 4.894 4.350 -0.000 0.000 0.260 90 E C -1.538 175.061 176.600 -0.002 0.000 0.884 90 E CA -0.454 55.925 56.400 -0.035 0.000 0.777 90 E CB 2.071 31.743 29.700 -0.047 0.000 1.197 90 E HN 0.451 nan 8.360 nan 0.000 0.416 91 L N 2.360 123.595 121.223 0.020 0.000 2.322 91 L HA 0.449 4.789 4.340 -0.000 0.000 0.281 91 L C -0.063 176.955 176.870 0.246 0.000 1.014 91 L CA -0.615 54.293 54.840 0.113 0.000 0.815 91 L CB 1.713 43.772 42.059 0.001 0.000 1.247 91 L HN 0.517 nan 8.230 nan 0.000 0.421 92 E N 1.884 122.235 120.200 0.251 0.000 2.158 92 E HA 0.139 4.489 4.350 -0.000 0.000 0.271 92 E C -1.275 175.377 176.600 0.086 0.000 0.911 92 E CA -0.802 55.702 56.400 0.174 0.000 0.767 92 E CB 1.667 31.409 29.700 0.070 0.000 1.120 92 E HN 0.512 nan 8.360 nan 0.000 0.405 93 D N 5.655 126.026 120.400 -0.050 0.000 2.371 93 D HA 0.075 4.715 4.640 -0.000 0.000 0.256 93 D C -1.877 174.279 176.300 -0.240 0.000 1.193 93 D CA -1.688 52.033 54.000 -0.465 0.000 0.881 93 D CB 1.353 41.912 40.800 -0.402 0.000 1.143 93 D HN 0.211 nan 8.370 nan 0.000 0.473 94 P HA -0.215 nan 4.420 nan 0.000 0.202 94 P C 1.524 178.758 177.300 -0.109 0.000 1.121 94 P CA 1.291 64.308 63.100 -0.138 0.000 0.939 94 P CB 0.027 31.646 31.700 -0.135 0.000 0.761 95 L N -0.597 120.557 121.223 -0.115 0.000 1.987 95 L HA -0.302 4.038 4.340 -0.000 0.000 0.230 95 L C 2.429 179.259 176.870 -0.066 0.000 1.089 95 L CA 2.909 57.699 54.840 -0.082 0.000 0.802 95 L CB -2.170 39.837 42.059 -0.086 0.000 0.905 95 L HN 0.141 nan 8.230 nan 0.000 0.441 96 S N -0.561 115.094 115.700 -0.075 0.000 2.489 96 S HA 0.139 4.609 4.470 -0.000 0.000 0.228 96 S C 1.546 176.126 174.600 -0.033 0.000 0.995 96 S CA 0.365 58.537 58.200 -0.046 0.000 0.934 96 S CB 0.073 63.250 63.200 -0.038 0.000 0.771 96 S HN 0.757 nan 8.310 nan 0.000 0.522 97 G N 0.659 109.433 108.800 -0.043 0.000 2.176 97 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 97 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 97 G C -0.297 174.608 174.900 0.009 0.000 1.024 97 G CA 0.153 45.242 45.100 -0.018 0.000 0.755 97 G HN 0.533 nan 8.290 nan 0.000 0.507 98 E N 0.381 120.591 120.200 0.018 0.000 2.290 98 E HA 0.452 4.802 4.350 -0.000 0.000 0.277 98 E C 1.047 177.710 176.600 0.105 0.000 1.035 98 E CA -0.173 56.264 56.400 0.061 0.000 0.873 98 E CB 0.364 30.114 29.700 0.083 0.000 1.029 98 E HN 0.435 nan 8.360 nan 0.000 0.419 99 R N 2.713 123.264 120.500 0.084 0.000 2.404 99 R HA 0.513 4.853 4.340 -0.000 0.000 0.291 99 R C -0.728 175.620 176.300 0.081 0.000 1.025 99 R CA -1.003 55.148 56.100 0.085 0.000 0.991 99 R CB 0.931 31.265 30.300 0.056 0.000 1.053 99 R HN 0.299 nan 8.270 nan 0.000 0.479 100 L N 0.752 122.017 121.223 0.069 0.000 2.431 100 L HA 0.364 4.704 4.340 -0.000 0.000 0.266 100 L C -1.020 175.848 176.870 -0.002 0.000 0.978 100 L CA -0.150 54.703 54.840 0.022 0.000 0.822 100 L CB 2.356 44.401 42.059 -0.022 0.000 1.310 100 L HN 0.544 nan 8.230 nan 0.000 0.409 101 S N 3.736 119.434 115.700 -0.004 0.000 2.456 101 S HA 0.913 5.383 4.470 -0.000 0.000 0.316 101 S C -1.208 173.381 174.600 -0.018 0.000 1.089 101 S CA -0.357 57.842 58.200 -0.002 0.000 1.101 101 S CB 0.970 64.183 63.200 0.021 0.000 0.995 101 S HN 0.571 nan 8.310 nan 0.000 0.468 102 V N 4.279 124.177 119.914 -0.026 0.000 3.114 102 V HA 0.614 4.734 4.120 -0.000 0.000 0.308 102 V C -1.071 175.012 176.094 -0.019 0.000 1.168 102 V CA -0.674 61.607 62.300 -0.031 0.000 1.015 102 V CB 2.369 34.156 31.823 -0.059 0.000 1.050 102 V HN 0.860 nan 8.190 nan 0.000 0.433 103 Q N 1.989 121.780 119.800 -0.015 0.000 2.295 103 Q HA 0.495 4.835 4.340 -0.000 0.000 0.259 103 Q C -1.707 174.287 176.000 -0.010 0.000 0.966 103 Q CA -0.398 55.401 55.803 -0.007 0.000 0.763 103 Q CB 2.082 30.823 28.738 0.005 0.000 1.283 103 Q HN 0.604 nan 8.270 nan 0.000 0.445 104 V N 4.091 123.997 119.914 -0.013 0.000 2.572 104 V HA 0.318 4.438 4.120 -0.000 0.000 0.291 104 V C 0.512 176.602 176.094 -0.007 0.000 1.039 104 V CA 0.002 62.293 62.300 -0.014 0.000 1.055 104 V CB 0.581 32.393 31.823 -0.018 0.000 0.969 104 V HN 0.583 nan 8.190 nan 0.000 0.482 105 V N 1.316 121.226 119.914 -0.006 0.000 3.202 105 V HA 0.648 4.768 4.120 -0.000 0.000 0.306 105 V C -0.095 175.998 176.094 -0.002 0.000 1.283 105 V CA -0.930 61.370 62.300 -0.001 0.000 1.065 105 V CB 1.621 33.446 31.823 0.004 0.000 1.079 105 V HN 0.629 nan 8.190 nan 0.000 0.448 106 S N 1.587 117.288 115.700 0.002 0.000 2.573 106 S HA 0.241 4.711 4.470 -0.000 0.000 0.277 106 S C -1.650 172.949 174.600 -0.001 0.000 1.346 106 S CA 0.051 58.252 58.200 0.001 0.000 1.034 106 S CB 0.895 64.099 63.200 0.006 0.000 0.879 106 S HN 0.818 nan 8.310 nan 0.000 0.528 107 P HA -0.189 nan 4.420 nan 0.000 0.218 107 P C 0.994 178.291 177.300 -0.005 0.000 1.150 107 P CA 1.483 64.580 63.100 -0.005 0.000 0.841 107 P CB 0.067 31.764 31.700 -0.005 0.000 0.784 108 A N -0.646 122.172 122.820 -0.003 0.000 2.067 108 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 108 A C 1.934 179.514 177.584 -0.005 0.000 1.156 108 A CA 1.100 53.133 52.037 -0.006 0.000 0.683 108 A CB -0.676 18.321 19.000 -0.005 0.000 0.808 108 A HN 0.210 nan 8.150 nan 0.000 0.455 109 E N 0.230 120.430 120.200 -0.001 0.000 2.385 109 E HA 0.252 4.602 4.350 -0.000 0.000 0.194 109 E C 0.861 177.460 176.600 -0.002 0.000 1.013 109 E CA 0.114 56.514 56.400 0.001 0.000 0.866 109 E CB -0.114 29.591 29.700 0.009 0.000 0.832 109 E HN 0.564 nan 8.360 nan 0.000 0.500 110 A N 2.412 125.230 122.820 -0.004 0.000 2.587 110 A HA -0.023 4.297 4.320 -0.000 0.000 0.233 110 A C 0.233 177.813 177.584 -0.007 0.000 1.049 110 A CA 0.583 52.616 52.037 -0.006 0.000 0.754 110 A CB 0.077 19.072 19.000 -0.008 0.000 0.977 110 A HN 0.265 nan 8.150 nan 0.000 0.509 111 N N 2.384 121.080 118.700 -0.007 0.000 3.063 111 N HA 0.046 4.786 4.740 -0.000 0.000 0.242 111 N C 0.016 175.523 175.510 -0.006 0.000 1.146 111 N CA -0.479 52.567 53.050 -0.006 0.000 0.974 111 N CB 1.317 39.801 38.487 -0.005 0.000 1.584 111 N HN 0.243 nan 8.380 nan 0.000 0.636 112 V N 3.391 123.301 119.914 -0.007 0.000 2.867 112 V HA -0.165 3.955 4.120 -0.000 0.000 0.260 112 V C 1.940 178.032 176.094 -0.005 0.000 1.099 112 V CA 1.395 63.690 62.300 -0.007 0.000 1.122 112 V CB -0.261 31.558 31.823 -0.007 0.000 0.708 112 V HN 0.579 nan 8.190 nan 0.000 0.490 113 L N -0.904 120.317 121.223 -0.003 0.000 2.554 113 L HA 0.144 4.484 4.340 -0.000 0.000 0.226 113 L C 0.742 177.612 176.870 -0.000 0.000 1.137 113 L CA 0.303 55.142 54.840 -0.002 0.000 0.863 113 L CB -0.453 41.605 42.059 -0.002 0.000 0.985 113 L HN 0.238 nan 8.230 nan 0.000 0.451 114 D N -0.491 119.909 120.400 0.000 0.000 2.398 114 D HA 0.095 4.735 4.640 -0.000 0.000 0.247 114 D C 1.499 177.801 176.300 0.004 0.000 1.227 114 D CA 0.371 54.373 54.000 0.003 0.000 0.980 114 D CB 0.793 41.595 40.800 0.003 0.000 1.106 114 D HN -0.023 nan 8.370 nan 0.000 0.493 115 T N -0.845 113.713 114.554 0.007 0.000 2.520 115 T HA -0.022 4.328 4.350 -0.000 0.000 0.258 115 T C -1.700 173.006 174.700 0.010 0.000 1.125 115 T CA 0.552 62.658 62.100 0.010 0.000 1.206 115 T CB -1.336 67.539 68.868 0.012 0.000 0.864 115 T HN 0.310 nan 8.240 nan 0.000 0.400 116 P HA 0.343 nan 4.420 nan 0.000 0.285 116 P C -0.421 176.880 177.300 0.001 0.000 1.259 116 P CA -0.396 62.710 63.100 0.010 0.000 0.794 116 P CB 0.270 31.980 31.700 0.018 0.000 0.940 117 M N 2.741 122.337 119.600 -0.006 0.000 2.474 117 M HA -0.019 4.461 4.480 -0.000 0.000 0.352 117 M C 0.494 176.785 176.300 -0.013 0.000 1.690 117 M CA 0.890 56.183 55.300 -0.012 0.000 1.112 117 M CB -0.309 32.279 32.600 -0.020 0.000 2.062 117 M HN 0.137 nan 8.290 nan 0.000 0.461 118 K N 4.689 125.083 120.400 -0.009 0.000 2.338 118 K HA 0.277 4.597 4.320 -0.000 0.000 0.290 118 K C -0.491 176.102 176.600 -0.013 0.000 1.069 118 K CA -0.092 56.190 56.287 -0.008 0.000 0.941 118 K CB 0.490 32.988 32.500 -0.003 0.000 1.023 118 K HN 0.497 nan 8.250 nan 0.000 0.477 119 I N 1.890 122.450 120.570 -0.018 0.000 2.392 119 I HA 0.126 4.296 4.170 -0.000 0.000 0.295 119 I C 0.847 176.954 176.117 -0.017 0.000 0.985 119 I CA -0.524 60.763 61.300 -0.021 0.000 1.221 119 I CB 1.259 39.240 38.000 -0.032 0.000 1.366 119 I HN 0.422 nan 8.210 nan 0.000 0.467 120 S N 3.369 119.059 115.700 -0.016 0.000 2.566 120 S HA -0.063 4.407 4.470 -0.000 0.000 0.280 120 S C 1.148 175.739 174.600 -0.015 0.000 1.343 120 S CA -0.154 58.039 58.200 -0.013 0.000 1.036 120 S CB 0.634 63.827 63.200 -0.011 0.000 0.866 120 S HN 0.710 nan 8.310 nan 0.000 0.526 121 D N 2.209 122.602 120.400 -0.013 0.000 2.084 121 D HA -0.100 4.540 4.640 -0.000 0.000 0.194 121 D C 1.476 177.765 176.300 -0.017 0.000 0.990 121 D CA 1.527 55.517 54.000 -0.015 0.000 0.826 121 D CB -0.203 40.590 40.800 -0.012 0.000 0.971 121 D HN 0.564 nan 8.370 nan 0.000 0.453 122 A N -0.158 122.654 122.820 -0.014 0.000 2.310 122 A HA 0.271 4.591 4.320 -0.000 0.000 0.230 122 A C 0.708 178.285 177.584 -0.013 0.000 1.294 122 A CA -0.102 51.927 52.037 -0.013 0.000 0.898 122 A CB -0.251 18.743 19.000 -0.010 0.000 0.917 122 A HN 0.104 nan 8.150 nan 0.000 0.491 123 S N 0.781 116.472 115.700 -0.015 0.000 2.537 123 S HA 0.339 4.809 4.470 -0.000 0.000 0.275 123 S C -1.523 173.068 174.600 -0.015 0.000 1.272 123 S CA -1.041 57.150 58.200 -0.015 0.000 1.050 123 S CB 1.249 64.437 63.200 -0.019 0.000 0.961 123 S HN 0.172 nan 8.310 nan 0.000 0.496 124 P HA -0.229 nan 4.420 nan 0.000 0.216 124 P C 1.751 179.045 177.300 -0.012 0.000 1.167 124 P CA 1.268 64.363 63.100 -0.008 0.000 0.914 124 P CB -0.013 31.684 31.700 -0.005 0.000 0.793 125 M N -0.733 118.854 119.600 -0.022 0.000 2.213 125 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 125 M C 1.897 178.178 176.300 -0.032 0.000 1.062 125 M CA 2.316 57.596 55.300 -0.035 0.000 1.105 125 M CB -1.539 31.023 32.600 -0.062 0.000 1.385 125 M HN -0.075 nan 8.290 nan 0.000 0.417 126 G N 0.686 109.469 108.800 -0.029 0.000 2.422 126 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 126 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 126 G C 1.660 176.544 174.900 -0.028 0.000 1.140 126 G CA 0.662 45.745 45.100 -0.028 0.000 0.775 126 G HN 0.407 nan 8.290 nan 0.000 0.545 127 K N 1.371 121.757 120.400 -0.024 0.000 2.031 127 K HA 0.112 4.432 4.320 -0.000 0.000 0.205 127 K C 2.738 179.318 176.600 -0.033 0.000 1.049 127 K CA 1.319 57.589 56.287 -0.029 0.000 0.939 127 K CB -0.694 31.794 32.500 -0.019 0.000 0.717 127 K HN 0.138 nan 8.250 nan 0.000 0.438 128 A N 1.631 124.448 122.820 -0.006 0.000 1.978 128 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 128 A C 2.350 179.969 177.584 0.058 0.000 1.170 128 A CA 1.404 53.462 52.037 0.034 0.000 0.636 128 A CB -0.472 18.561 19.000 0.054 0.000 0.810 128 A HN 0.346 nan 8.150 nan 0.000 0.448 129 L N -1.330 119.904 121.223 0.019 0.000 2.209 129 L HA 0.120 4.460 4.340 -0.000 0.000 0.207 129 L C 0.930 177.780 176.870 -0.034 0.000 1.094 129 L CA -0.237 54.623 54.840 0.034 0.000 0.790 129 L CB -0.456 41.606 42.059 0.005 0.000 0.932 129 L HN 0.366 nan 8.230 nan 0.000 0.447 130 L N 1.098 122.272 121.223 -0.082 0.000 2.462 130 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 130 L C 0.990 177.735 176.870 -0.208 0.000 1.166 130 L CA 1.190 55.968 54.840 -0.105 0.000 0.880 130 L CB 0.588 42.600 42.059 -0.079 0.000 1.142 130 L HN 0.304 nan 8.230 nan 0.000 0.473 131 G N 2.155 110.860 108.800 -0.159 0.000 2.176 131 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.232 131 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.232 131 G C 0.189 174.991 174.900 -0.163 0.000 0.986 131 G CA 0.021 45.008 45.100 -0.188 0.000 0.643 131 G HN 0.742 nan 8.290 nan 0.000 0.522 132 H N 0.482 119.550 119.070 -0.003 0.000 2.616 132 H HA 0.770 5.326 4.556 -0.000 0.000 0.353 132 H C 0.901 176.226 175.328 -0.005 0.000 1.170 132 H CA 0.080 56.127 56.048 -0.002 0.000 1.212 132 H CB 1.305 31.067 29.762 0.001 0.000 1.653 132 H HN 0.699 nan 8.280 nan 0.000 0.537 133 R N -0.328 120.255 120.500 0.139 0.000 2.939 133 R HA 0.584 4.924 4.340 -0.000 0.000 0.254 133 R C -0.924 175.394 176.300 0.031 0.000 1.123 133 R CA -1.173 54.963 56.100 0.061 0.000 1.020 133 R CB 0.542 30.869 30.300 0.045 0.000 1.206 133 R HN 0.143 nan 8.270 nan 0.000 0.491 134 V N 1.280 121.201 119.914 0.012 0.000 2.539 134 V HA 0.143 4.263 4.120 -0.000 0.000 0.300 134 V C 1.356 177.448 176.094 -0.003 0.000 1.019 134 V CA 2.111 64.410 62.300 -0.001 0.000 1.160 134 V CB 0.127 31.945 31.823 -0.007 0.000 0.901 134 V HN 1.142 nan 8.190 nan 0.000 0.481 135 G N 3.732 112.527 108.800 -0.008 0.000 2.391 135 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.204 135 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.204 135 G C 0.027 174.908 174.900 -0.032 0.000 1.012 135 G CA -0.071 45.020 45.100 -0.015 0.000 0.651 135 G HN 0.630 nan 8.290 nan 0.000 0.494 136 D N 0.448 120.817 120.400 -0.051 0.000 2.390 136 D HA 0.426 5.066 4.640 -0.000 0.000 0.236 136 D C 0.257 176.500 176.300 -0.095 0.000 1.189 136 D CA 0.750 54.679 54.000 -0.119 0.000 0.887 136 D CB 1.692 42.353 40.800 -0.232 0.000 1.198 136 D HN 0.330 nan 8.370 nan 0.000 0.444 137 V N 2.080 121.918 119.914 -0.127 0.000 2.623 137 V HA 0.502 4.622 4.120 -0.000 0.000 0.304 137 V C -0.172 175.879 176.094 -0.073 0.000 1.054 137 V CA -0.690 61.573 62.300 -0.062 0.000 0.882 137 V CB 1.552 33.350 31.823 -0.042 0.000 1.002 137 V HN 0.380 nan 8.190 nan 0.000 0.424 138 L N 2.472 123.694 121.223 -0.001 0.000 2.568 138 L HA 1.010 5.350 4.340 -0.000 0.000 0.257 138 L C -0.419 176.504 176.870 0.089 0.000 1.024 138 L CA -0.611 54.246 54.840 0.028 0.000 0.854 138 L CB 2.045 44.129 42.059 0.041 0.000 1.460 138 L HN 0.593 nan 8.230 nan 0.000 0.409 139 S N 0.478 116.225 115.700 0.079 0.000 2.704 139 S HA 0.949 5.419 4.470 -0.000 0.000 0.296 139 S C -1.158 173.486 174.600 0.074 0.000 1.138 139 S CA -0.515 57.741 58.200 0.093 0.000 0.875 139 S CB 1.938 65.179 63.200 0.068 0.000 1.151 139 S HN 0.739 nan 8.310 nan 0.000 0.500 140 L N 0.514 121.780 121.223 0.071 0.000 2.801 140 L HA 0.507 4.847 4.340 -0.000 0.000 0.264 140 L C -1.474 175.424 176.870 0.047 0.000 1.086 140 L CA -1.090 53.780 54.840 0.050 0.000 0.920 140 L CB 1.759 43.842 42.059 0.040 0.000 1.529 140 L HN 0.641 nan 8.230 nan 0.000 0.399 141 D N 0.369 120.789 120.400 0.034 0.000 2.304 141 D HA 0.488 5.128 4.640 -0.000 0.000 0.247 141 D C -1.115 175.204 176.300 0.032 0.000 1.089 141 D CA 0.367 54.385 54.000 0.030 0.000 0.910 141 D CB 1.425 42.238 40.800 0.021 0.000 1.199 141 D HN 0.471 nan 8.370 nan 0.000 0.426 142 T N 3.493 118.068 114.554 0.034 0.000 2.933 142 T HA 0.298 4.648 4.350 -0.000 0.000 0.305 142 T C -1.889 172.827 174.700 0.027 0.000 1.092 142 T CA -1.099 61.022 62.100 0.035 0.000 1.008 142 T CB 1.951 70.851 68.868 0.053 0.000 1.102 142 T HN 0.119 nan 8.240 nan 0.000 0.469 143 P HA -0.216 nan 4.420 nan 0.000 0.216 143 P C 1.405 178.715 177.300 0.017 0.000 1.154 143 P CA 1.340 64.450 63.100 0.017 0.000 0.865 143 P CB 0.139 31.848 31.700 0.015 0.000 0.789 144 K N -2.027 118.386 120.400 0.021 0.000 2.228 144 K HA 0.192 4.512 4.320 -0.000 0.000 0.202 144 K C 1.269 177.880 176.600 0.018 0.000 1.051 144 K CA 1.446 57.745 56.287 0.019 0.000 0.960 144 K CB -0.139 32.374 32.500 0.022 0.000 0.743 144 K HN 0.229 nan 8.250 nan 0.000 0.458 145 G N 0.634 109.448 108.800 0.024 0.000 2.492 145 G HA2 0.091 4.051 3.960 -0.000 0.000 0.065 145 G HA3 0.091 4.051 3.960 -0.000 0.000 0.065 145 G C -1.486 173.432 174.900 0.030 0.000 0.956 145 G CA -0.387 44.726 45.100 0.022 0.000 1.223 145 G HN 0.192 nan 8.290 nan 0.000 0.511 146 R N 0.832 121.352 120.500 0.033 0.000 2.603 146 R HA 0.512 4.852 4.340 -0.000 0.000 0.280 146 R C -1.544 174.782 176.300 0.043 0.000 1.185 146 R CA -0.556 55.571 56.100 0.046 0.000 1.039 146 R CB 1.063 31.383 30.300 0.033 0.000 1.247 146 R HN 0.535 nan 8.270 nan 0.000 0.413 147 R N 2.840 123.394 120.500 0.091 0.000 2.343 147 R HA 0.282 4.622 4.340 -0.000 0.000 0.320 147 R C -0.930 175.426 176.300 0.093 0.000 0.956 147 R CA -0.922 55.202 56.100 0.040 0.000 0.836 147 R CB 1.901 32.248 30.300 0.079 0.000 1.151 147 R HN 0.505 nan 8.270 nan 0.000 0.450 148 E N 2.413 122.577 120.200 -0.060 0.000 2.266 148 E HA 0.367 4.717 4.350 -0.000 0.000 0.277 148 E C -0.890 175.634 176.600 -0.127 0.000 1.018 148 E CA -0.209 56.212 56.400 0.034 0.000 0.840 148 E CB 0.806 30.504 29.700 -0.003 0.000 1.082 148 E HN 0.245 nan 8.360 nan 0.000 0.395 149 F N 0.506 120.449 119.950 -0.011 0.000 2.561 149 F HA 0.475 5.002 4.527 -0.000 0.000 0.321 149 F C 0.159 175.947 175.800 -0.021 0.000 1.065 149 F CA -1.074 56.918 58.000 -0.012 0.000 0.934 149 F CB 1.676 40.672 39.000 -0.006 0.000 1.215 149 F HN 0.218 nan 8.300 nan 0.000 0.471 150 R N 1.576 122.169 120.500 0.155 0.000 2.295 150 R HA 0.613 4.953 4.340 -0.000 0.000 0.324 150 R C -1.583 174.760 176.300 0.072 0.000 0.968 150 R CA -0.581 55.562 56.100 0.071 0.000 0.837 150 R CB 1.139 31.453 30.300 0.023 0.000 1.133 150 R HN 0.554 nan 8.270 nan 0.000 0.450 151 V N 6.090 126.030 119.914 0.043 0.000 2.416 151 V HA -0.055 4.065 4.120 -0.000 0.000 0.267 151 V C 1.467 177.565 176.094 0.006 0.000 1.007 151 V CA 0.065 62.380 62.300 0.025 0.000 1.102 151 V CB 0.607 32.441 31.823 0.019 0.000 1.035 151 V HN 0.735 nan 8.190 nan 0.000 0.473 152 V N 3.767 123.683 119.914 0.003 0.000 2.548 152 V HA 0.216 4.336 4.120 -0.000 0.000 0.249 152 V C 1.051 177.119 176.094 -0.044 0.000 1.055 152 V CA 1.762 64.056 62.300 -0.010 0.000 1.065 152 V CB -0.298 31.526 31.823 0.001 0.000 0.681 152 V HN 1.094 nan 8.190 nan 0.000 0.462 153 A N -0.806 121.964 122.820 -0.084 0.000 2.549 153 A HA 0.697 5.017 4.320 -0.000 0.000 0.291 153 A C -1.674 175.789 177.584 -0.202 0.000 1.034 153 A CA -0.575 51.373 52.037 -0.148 0.000 0.655 153 A CB 0.790 19.657 19.000 -0.222 0.000 1.299 153 A HN 0.140 nan 8.150 nan 0.000 0.427 154 I N 2.290 122.738 120.570 -0.203 0.000 2.542 154 I HA 0.333 4.503 4.170 -0.000 0.000 0.278 154 I C -0.486 175.558 176.117 -0.123 0.000 1.069 154 I CA -0.624 60.575 61.300 -0.167 0.000 1.100 154 I CB 1.294 39.258 38.000 -0.061 0.000 1.204 154 I HN 0.570 nan 8.210 nan 0.000 0.470 155 H N 3.513 122.588 119.070 0.009 0.000 2.771 155 H HA 0.199 4.755 4.556 -0.000 0.000 0.364 155 H C 1.136 176.467 175.328 0.005 0.000 1.133 155 H CA 0.459 56.511 56.048 0.007 0.000 1.423 155 H CB 0.705 30.470 29.762 0.006 0.000 1.425 155 H HN 0.804 nan 8.280 nan 0.000 0.606 156 G N 0.000 108.885 108.800 0.141 0.000 5.446 156 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 156 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 156 G CA 0.000 45.144 45.100 0.073 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925