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 1vqk_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.370 177.584 -0.357 0.000 1.274 1 A CA 0.000 51.799 52.037 -0.396 0.000 0.836 1 A CB 0.000 18.740 19.000 -0.433 0.000 0.831 2 T N 0.269 114.505 114.554 -0.531 0.000 2.857 2 T HA 0.411 4.761 4.350 0.000 0.000 0.266 2 T C 1.020 175.680 174.700 -0.066 0.000 1.048 2 T CA 1.743 63.707 62.100 -0.227 0.000 1.139 2 T CB -0.035 68.748 68.868 -0.143 0.000 0.874 2 T HN 1.451 nan 8.240 nan 0.000 0.455 3 G N 0.036 108.839 108.800 0.005 0.000 2.488 3 G HA2 0.438 4.398 3.960 0.000 0.000 0.301 3 G HA3 0.438 4.398 3.960 0.000 0.000 0.301 3 G C -2.425 172.521 174.900 0.077 0.000 1.339 3 G CA -0.843 44.281 45.100 0.040 0.000 0.803 3 G HN -0.204 nan 8.290 nan 0.000 0.482 4 P HA -0.046 nan 4.420 nan 0.000 0.216 4 P C 1.608 178.945 177.300 0.063 0.000 1.150 4 P CA 0.878 64.008 63.100 0.050 0.000 0.843 4 P CB 0.249 31.968 31.700 0.031 0.000 0.787 5 R N -2.298 118.244 120.500 0.070 0.000 2.297 5 R HA 0.035 4.375 4.340 0.000 0.000 0.197 5 R C 0.448 176.790 176.300 0.070 0.000 0.943 5 R CA -0.278 55.855 56.100 0.055 0.000 1.038 5 R CB -0.383 29.941 30.300 0.039 0.000 0.957 5 R HN 0.139 nan 8.270 nan 0.000 0.484 6 Y N 1.631 121.930 120.300 -0.002 0.000 2.610 6 Y HA -0.038 4.513 4.550 0.000 0.000 0.332 6 Y C -0.231 175.667 175.900 -0.003 0.000 1.201 6 Y CA 0.161 58.260 58.100 -0.002 0.000 1.465 6 Y CB 0.511 38.971 38.460 -0.001 0.000 1.283 6 Y HN -0.245 nan 8.280 nan 0.000 0.563 7 K N 5.164 125.207 120.400 -0.596 0.000 2.281 7 K HA 0.453 4.773 4.320 0.000 0.000 0.272 7 K C -1.927 174.444 176.600 -0.382 0.000 1.048 7 K CA -0.471 55.599 56.287 -0.361 0.000 0.898 7 K CB 0.496 32.825 32.500 -0.284 0.000 1.128 7 K HN 0.443 nan 8.250 nan 0.000 0.460 8 V N 7.260 127.139 119.914 -0.058 0.000 2.439 8 V HA 0.387 4.507 4.120 0.000 0.000 0.282 8 V C -1.907 174.188 176.094 0.001 0.000 1.039 8 V CA -1.850 60.488 62.300 0.064 0.000 0.913 8 V CB 1.089 33.003 31.823 0.151 0.000 0.983 8 V HN 0.814 nan 8.190 nan 0.000 0.460 9 P HA 0.184 nan 4.420 nan 0.000 0.270 9 P C 0.073 177.369 177.300 -0.006 0.000 1.223 9 P CA -0.288 62.809 63.100 -0.007 0.000 0.785 9 P CB 0.374 32.089 31.700 0.024 0.000 0.923 10 M N 1.157 120.729 119.600 -0.047 0.000 2.252 10 M HA 0.003 4.483 4.480 0.000 0.000 0.321 10 M C 1.999 178.320 176.300 0.034 0.000 1.070 10 M CA 0.504 55.770 55.300 -0.056 0.000 1.143 10 M CB 0.164 32.636 32.600 -0.213 0.000 1.498 10 M HN 0.406 nan 8.290 nan 0.000 0.445 11 R N 1.321 121.849 120.500 0.047 0.000 2.097 11 R HA -0.154 4.186 4.340 0.000 0.000 0.236 11 R C 1.824 178.186 176.300 0.103 0.000 1.135 11 R CA 1.952 58.093 56.100 0.068 0.000 0.934 11 R CB -0.056 30.278 30.300 0.056 0.000 0.846 11 R HN 0.583 nan 8.270 nan 0.000 0.431 12 R N -0.167 120.430 120.500 0.162 0.000 2.341 12 R HA -0.125 4.215 4.340 0.000 0.000 0.213 12 R C 2.072 178.480 176.300 0.180 0.000 1.082 12 R CA 0.768 56.964 56.100 0.160 0.000 1.017 12 R CB -0.109 30.285 30.300 0.156 0.000 0.860 12 R HN 0.092 nan 8.270 nan 0.000 0.473 13 R N 1.248 121.880 120.500 0.220 0.000 2.090 13 R HA 0.022 4.362 4.340 0.000 0.000 0.219 13 R C 1.927 178.289 176.300 0.102 0.000 1.100 13 R CA 1.194 57.403 56.100 0.181 0.000 0.991 13 R CB -0.039 30.364 30.300 0.172 0.000 0.893 13 R HN 0.043 nan 8.270 nan 0.000 0.443 14 R N 0.665 121.216 120.500 0.084 0.000 2.083 14 R HA -0.090 4.251 4.340 0.000 0.000 0.237 14 R C 1.916 178.249 176.300 0.055 0.000 1.137 14 R CA 1.891 58.030 56.100 0.065 0.000 0.951 14 R CB -0.434 29.902 30.300 0.060 0.000 0.851 14 R HN 0.383 nan 8.270 nan 0.000 0.434 15 E N 0.717 120.950 120.200 0.055 0.000 2.472 15 E HA -0.010 4.340 4.350 0.000 0.000 0.200 15 E C 0.453 177.074 176.600 0.034 0.000 1.046 15 E CA 0.426 56.851 56.400 0.041 0.000 0.871 15 E CB 0.014 29.736 29.700 0.038 0.000 0.806 15 E HN 0.412 nan 8.360 nan 0.000 0.533 16 A N 1.338 124.184 122.820 0.043 0.000 2.687 16 A HA -0.298 4.022 4.320 0.000 0.000 0.299 16 A C 1.102 178.694 177.584 0.013 0.000 1.497 16 A CA 1.306 53.362 52.037 0.032 0.000 0.751 16 A CB -1.745 17.270 19.000 0.026 0.000 1.048 16 A HN 0.402 nan 8.150 nan 0.000 0.464 17 R N -1.313 119.190 120.500 0.006 0.000 2.369 17 R HA 0.135 4.475 4.340 0.000 0.000 0.210 17 R C -0.124 176.136 176.300 -0.067 0.000 0.881 17 R CA 0.960 57.047 56.100 -0.021 0.000 1.031 17 R CB 0.605 30.898 30.300 -0.013 0.000 1.184 17 R HN 0.467 nan 8.270 nan 0.000 0.581 18 T N 0.931 115.424 114.554 -0.102 0.000 2.840 18 T HA 0.100 4.450 4.350 0.000 0.000 0.287 18 T C -1.271 173.276 174.700 -0.255 0.000 0.991 18 T CA -0.680 61.262 62.100 -0.264 0.000 0.964 18 T CB 2.221 70.755 68.868 -0.556 0.000 0.954 18 T HN -0.088 nan 8.240 nan 0.000 0.438 19 D N 2.142 122.429 120.400 -0.188 0.000 2.422 19 D HA 0.132 4.772 4.640 0.000 0.000 0.227 19 D C 0.354 176.588 176.300 -0.111 0.000 1.190 19 D CA -0.376 53.587 54.000 -0.063 0.000 0.905 19 D CB 0.327 41.120 40.800 -0.012 0.000 1.034 19 D HN 0.527 nan 8.370 nan 0.000 0.507 20 Y N 2.010 122.322 120.300 0.019 0.000 2.333 20 Y HA -0.169 4.381 4.550 0.000 0.000 0.290 20 Y C 2.337 178.185 175.900 -0.087 0.000 1.144 20 Y CA 1.013 59.086 58.100 -0.045 0.000 1.228 20 Y CB 0.093 38.498 38.460 -0.091 0.000 0.985 20 Y HN 0.615 nan 8.280 nan 0.000 0.542 21 H N -0.706 118.438 119.070 0.123 0.000 2.363 21 H HA -0.161 4.395 4.556 0.000 0.000 0.301 21 H C 2.100 177.453 175.328 0.040 0.000 1.074 21 H CA 1.655 57.748 56.048 0.074 0.000 1.354 21 H CB -0.100 29.694 29.762 0.054 0.000 1.397 21 H HN 0.437 nan 8.280 nan 0.000 0.516 22 Q N 1.040 120.918 119.800 0.131 0.000 2.119 22 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 22 Q C 2.426 178.441 176.000 0.025 0.000 0.972 22 Q CA 1.120 56.960 55.803 0.062 0.000 0.847 22 Q CB 0.183 28.940 28.738 0.032 0.000 0.903 22 Q HN 0.137 nan 8.270 nan 0.000 0.433 23 R N 0.292 120.787 120.500 -0.010 0.000 2.094 23 R HA -0.205 4.135 4.340 0.000 0.000 0.239 23 R C 2.192 178.495 176.300 0.006 0.000 1.137 23 R CA 1.694 57.774 56.100 -0.033 0.000 0.943 23 R CB -0.848 29.393 30.300 -0.098 0.000 0.850 23 R HN 0.368 nan 8.270 nan 0.000 0.433 24 L N 0.832 122.070 121.223 0.026 0.000 1.990 24 L HA -0.147 4.193 4.340 0.000 0.000 0.213 24 L C 2.186 179.072 176.870 0.026 0.000 1.072 24 L CA 1.993 56.848 54.840 0.026 0.000 0.755 24 L CB -0.591 41.475 42.059 0.013 0.000 0.889 24 L HN 0.155 nan 8.230 nan 0.000 0.432 25 R N -1.393 119.129 120.500 0.037 0.000 2.127 25 R HA -0.158 4.182 4.340 0.000 0.000 0.238 25 R C 2.077 178.392 176.300 0.024 0.000 1.134 25 R CA 1.303 57.424 56.100 0.035 0.000 0.975 25 R CB -0.482 29.845 30.300 0.045 0.000 0.865 25 R HN 0.270 nan 8.270 nan 0.000 0.447 26 L N 0.318 121.553 121.223 0.020 0.000 2.005 26 L HA -0.090 4.250 4.340 0.000 0.000 0.207 26 L C 1.880 178.756 176.870 0.011 0.000 1.072 26 L CA 1.657 56.505 54.840 0.014 0.000 0.744 26 L CB -0.578 41.484 42.059 0.005 0.000 0.895 26 L HN 0.182 nan 8.230 nan 0.000 0.433 27 L N -0.965 120.264 121.223 0.010 0.000 2.265 27 L HA -0.228 4.112 4.340 0.000 0.000 0.215 27 L C 2.271 179.147 176.870 0.010 0.000 1.117 27 L CA 0.898 55.743 54.840 0.009 0.000 0.782 27 L CB -0.575 41.491 42.059 0.012 0.000 0.914 27 L HN 0.261 nan 8.230 nan 0.000 0.441 28 K N 0.049 120.456 120.400 0.012 0.000 2.442 28 K HA -0.119 4.201 4.320 0.000 0.000 0.198 28 K C 2.262 178.867 176.600 0.009 0.000 1.044 28 K CA 1.367 57.661 56.287 0.011 0.000 0.948 28 K CB -0.069 32.440 32.500 0.014 0.000 0.762 28 K HN 0.428 nan 8.250 nan 0.000 0.472 29 S N -0.621 115.085 115.700 0.009 0.000 2.406 29 S HA -0.023 4.447 4.470 0.000 0.000 0.228 29 S C 1.721 176.325 174.600 0.006 0.000 1.020 29 S CA 0.832 59.036 58.200 0.008 0.000 0.965 29 S CB -0.167 63.038 63.200 0.009 0.000 0.798 29 S HN 0.432 nan 8.310 nan 0.000 0.488 30 G N 0.973 109.777 108.800 0.006 0.000 2.176 30 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 30 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 30 G C 0.051 174.953 174.900 0.003 0.000 0.979 30 G CA 0.465 45.567 45.100 0.004 0.000 0.641 30 G HN 0.623 nan 8.290 nan 0.000 0.530 31 K N 0.604 121.007 120.400 0.004 0.000 2.132 31 K HA 0.567 4.887 4.320 0.000 0.000 0.241 31 K C -2.461 174.140 176.600 0.002 0.000 1.000 31 K CA -1.933 54.356 56.287 0.003 0.000 0.911 31 K CB 0.900 33.403 32.500 0.005 0.000 1.093 31 K HN 0.003 nan 8.250 nan 0.000 0.460 32 P HA 0.185 nan 4.420 nan 0.000 0.276 32 P C -1.064 176.235 177.300 -0.002 0.000 1.244 32 P CA -0.337 62.762 63.100 -0.002 0.000 0.801 32 P CB 0.656 32.353 31.700 -0.005 0.000 1.006 33 R N 1.286 121.784 120.500 -0.005 0.000 2.346 33 R HA 0.420 4.760 4.340 0.000 0.000 0.311 33 R C -0.567 175.727 176.300 -0.010 0.000 0.983 33 R CA -0.979 55.117 56.100 -0.005 0.000 0.880 33 R CB 0.716 31.011 30.300 -0.009 0.000 1.100 33 R HN 0.354 nan 8.270 nan 0.000 0.453 34 L N 4.694 125.913 121.223 -0.007 0.000 2.328 34 L HA 0.190 4.530 4.340 0.000 0.000 0.280 34 L C -0.770 176.090 176.870 -0.016 0.000 1.111 34 L CA -0.200 54.632 54.840 -0.014 0.000 0.909 34 L CB 1.015 43.068 42.059 -0.010 0.000 1.277 34 L HN 0.331 nan 8.230 nan 0.000 0.433 35 V N 5.729 125.629 119.914 -0.024 0.000 2.364 35 V HA 0.348 4.468 4.120 0.000 0.000 0.252 35 V C 0.941 177.012 176.094 -0.039 0.000 1.075 35 V CA 0.081 62.363 62.300 -0.030 0.000 1.033 35 V CB -0.081 31.723 31.823 -0.031 0.000 1.116 35 V HN 0.870 nan 8.190 nan 0.000 0.488 36 A N 6.437 129.233 122.820 -0.040 0.000 2.252 36 A HA 0.830 5.150 4.320 0.000 0.000 0.309 36 A C 0.038 177.585 177.584 -0.062 0.000 1.285 36 A CA -0.492 51.513 52.037 -0.052 0.000 0.900 36 A CB 0.507 19.479 19.000 -0.047 0.000 1.157 36 A HN 0.750 nan 8.150 nan 0.000 0.536 37 R N 0.725 121.184 120.500 -0.067 0.000 2.888 37 R HA 0.730 5.070 4.340 0.000 0.000 0.264 37 R C -1.069 175.188 176.300 -0.071 0.000 1.045 37 R CA -0.546 55.515 56.100 -0.064 0.000 0.962 37 R CB 2.031 32.299 30.300 -0.053 0.000 1.210 37 R HN 0.800 nan 8.270 nan 0.000 0.479 38 K N -0.995 119.372 120.400 -0.056 0.000 2.546 38 K HA 0.654 4.974 4.320 0.000 0.000 0.264 38 K C -1.093 175.493 176.600 -0.023 0.000 0.937 38 K CA -0.904 55.355 56.287 -0.046 0.000 0.833 38 K CB 2.258 34.731 32.500 -0.046 0.000 1.378 38 K HN 0.387 nan 8.250 nan 0.000 0.432 39 S N -0.007 115.690 115.700 -0.004 0.000 2.759 39 S HA 0.296 4.766 4.470 0.000 0.000 0.310 39 S C 0.289 174.888 174.600 -0.002 0.000 1.123 39 S CA -0.733 57.476 58.200 0.015 0.000 0.959 39 S CB 1.050 64.289 63.200 0.065 0.000 1.172 39 S HN 0.685 nan 8.310 nan 0.000 0.539 40 N N 1.053 119.751 118.700 -0.003 0.000 2.166 40 N HA -0.006 4.734 4.740 0.000 0.000 0.186 40 N C 1.068 176.549 175.510 -0.048 0.000 1.019 40 N CA 1.359 54.399 53.050 -0.016 0.000 0.856 40 N CB -0.140 38.341 38.487 -0.009 0.000 0.993 40 N HN 0.517 nan 8.380 nan 0.000 0.426 41 K N -1.407 118.936 120.400 -0.096 0.000 2.365 41 K HA 0.134 4.454 4.320 0.000 0.000 0.195 41 K C 0.184 176.544 176.600 -0.401 0.000 1.079 41 K CA 0.269 56.401 56.287 -0.259 0.000 0.979 41 K CB 0.587 32.868 32.500 -0.365 0.000 0.929 41 K HN 0.186 nan 8.250 nan 0.000 0.523 42 H N -0.636 118.444 119.070 0.017 0.000 2.812 42 H HA 0.477 5.033 4.556 0.000 0.000 0.355 42 H C -0.955 174.298 175.328 -0.125 0.000 1.207 42 H CA -0.823 55.204 56.048 -0.034 0.000 1.217 42 H CB 1.988 31.761 29.762 0.019 0.000 1.874 42 H HN -0.309 nan 8.280 nan 0.000 0.581 43 V N 1.316 121.190 119.914 -0.067 0.000 2.623 43 V HA 0.327 4.447 4.120 0.000 0.000 0.304 43 V C -0.302 175.617 176.094 -0.292 0.000 1.054 43 V CA -0.766 61.449 62.300 -0.141 0.000 0.882 43 V CB 2.561 34.339 31.823 -0.075 0.000 1.002 43 V HN 0.635 nan 8.190 nan 0.000 0.424 44 R N 3.671 124.025 120.500 -0.244 0.000 2.534 44 R HA 0.867 5.207 4.340 0.000 0.000 0.301 44 R C -0.865 175.363 176.300 -0.120 0.000 0.961 44 R CA -0.296 55.669 56.100 -0.225 0.000 0.871 44 R CB 1.920 32.097 30.300 -0.204 0.000 1.170 44 R HN 0.839 nan 8.270 nan 0.000 0.446 45 A N 4.244 127.005 122.820 -0.098 0.000 2.319 45 A HA 0.462 4.782 4.320 0.000 0.000 0.310 45 A C -1.189 176.363 177.584 -0.054 0.000 1.152 45 A CA -0.677 51.315 52.037 -0.074 0.000 0.783 45 A CB 1.502 20.452 19.000 -0.084 0.000 1.184 45 A HN 0.788 nan 8.150 nan 0.000 0.474 46 Q N 1.509 121.284 119.800 -0.042 0.000 2.375 46 Q HA 0.519 4.859 4.340 0.000 0.000 0.271 46 Q C -1.321 174.662 176.000 -0.028 0.000 1.074 46 Q CA -0.840 54.945 55.803 -0.030 0.000 0.808 46 Q CB 2.626 31.351 28.738 -0.022 0.000 1.327 46 Q HN 0.555 nan 8.270 nan 0.000 0.441 47 L N 2.996 124.204 121.223 -0.024 0.000 2.283 47 L HA 0.443 4.783 4.340 0.000 0.000 0.281 47 L C -0.775 176.086 176.870 -0.015 0.000 1.033 47 L CA -0.356 54.471 54.840 -0.021 0.000 0.848 47 L CB 1.022 43.068 42.059 -0.022 0.000 1.226 47 L HN 0.456 nan 8.230 nan 0.000 0.429 48 V N 2.675 122.581 119.914 -0.014 0.000 2.532 48 V HA 0.559 4.680 4.120 0.000 0.000 0.295 48 V C 0.459 176.549 176.094 -0.008 0.000 1.041 48 V CA -0.392 61.902 62.300 -0.011 0.000 0.926 48 V CB 2.078 33.893 31.823 -0.013 0.000 0.992 48 V HN 0.739 nan 8.190 nan 0.000 0.457 49 T N 3.385 117.935 114.554 -0.005 0.000 2.930 49 T HA 0.626 4.976 4.350 0.000 0.000 0.290 49 T C -0.957 173.742 174.700 -0.001 0.000 1.052 49 T CA -0.487 61.612 62.100 -0.003 0.000 1.017 49 T CB 1.392 70.259 68.868 -0.003 0.000 1.137 49 T HN 0.366 nan 8.240 nan 0.000 0.511 50 L N 2.515 123.739 121.223 0.001 0.000 2.349 50 L HA 0.691 5.031 4.340 0.000 0.000 0.275 50 L C 0.617 177.489 176.870 0.004 0.000 1.115 50 L CA 0.573 55.416 54.840 0.004 0.000 0.820 50 L CB 0.730 42.792 42.059 0.006 0.000 1.135 50 L HN 0.795 nan 8.230 nan 0.000 0.445 51 G N 3.533 112.336 108.800 0.006 0.000 2.605 51 G HA2 0.554 4.514 3.960 0.000 0.000 0.296 51 G HA3 0.554 4.514 3.960 0.000 0.000 0.296 51 G C -2.277 172.627 174.900 0.007 0.000 1.304 51 G CA -0.817 44.286 45.100 0.005 0.000 0.941 51 G HN 0.491 nan 8.290 nan 0.000 0.475 52 P HA -0.063 nan 4.420 nan 0.000 0.215 52 P C 1.043 178.347 177.300 0.007 0.000 1.153 52 P CA 1.000 64.103 63.100 0.005 0.000 0.853 52 P CB 0.342 32.044 31.700 0.004 0.000 0.788 53 N N -1.147 117.557 118.700 0.007 0.000 2.214 53 N HA 0.266 5.006 4.740 0.000 0.000 0.214 53 N C 0.805 176.322 175.510 0.012 0.000 1.132 53 N CA 0.623 53.678 53.050 0.009 0.000 0.856 53 N CB 1.389 39.880 38.487 0.007 0.000 1.020 53 N HN 0.163 nan 8.380 nan 0.000 0.509 54 G N 0.115 108.923 108.800 0.013 0.000 2.368 54 G HA2 -0.073 3.887 3.960 0.000 0.000 0.302 54 G HA3 -0.073 3.887 3.960 0.000 0.000 0.302 54 G C -1.816 173.090 174.900 0.011 0.000 1.329 54 G CA -0.824 44.285 45.100 0.015 0.000 0.935 54 G HN -0.089 nan 8.290 nan 0.000 0.590 55 D N 0.068 120.474 120.400 0.009 0.000 2.363 55 D HA 0.423 5.063 4.640 0.000 0.000 0.240 55 D C -0.541 175.760 176.300 0.002 0.000 1.236 55 D CA 0.472 54.474 54.000 0.004 0.000 0.927 55 D CB 0.873 41.672 40.800 -0.001 0.000 1.150 55 D HN 0.286 nan 8.370 nan 0.000 0.458 56 D N 0.141 120.541 120.400 -0.000 0.000 2.542 56 D HA 0.159 4.799 4.640 0.000 0.000 0.252 56 D C -0.804 175.494 176.300 -0.004 0.000 1.222 56 D CA -0.337 53.663 54.000 -0.001 0.000 0.895 56 D CB 1.489 42.289 40.800 -0.001 0.000 1.207 56 D HN 0.024 nan 8.370 nan 0.000 0.558 57 T N 3.152 117.704 114.554 -0.004 0.000 2.737 57 T HA 0.114 4.464 4.350 0.000 0.000 0.296 57 T C 1.550 176.246 174.700 -0.006 0.000 0.922 57 T CA -0.326 61.770 62.100 -0.006 0.000 1.079 57 T CB 1.000 69.865 68.868 -0.005 0.000 0.892 57 T HN 0.137 nan 8.240 nan 0.000 0.514 58 L N 2.716 123.934 121.223 -0.008 0.000 2.307 58 L HA 0.469 4.809 4.340 0.000 0.000 0.211 58 L C 1.180 178.044 176.870 -0.009 0.000 1.099 58 L CA 0.736 55.571 54.840 -0.008 0.000 0.816 58 L CB -0.468 41.586 42.059 -0.008 0.000 0.952 58 L HN 0.791 nan 8.230 nan 0.000 0.455 59 A N -1.894 120.919 122.820 -0.012 0.000 2.610 59 A HA 0.803 5.124 4.320 0.000 0.000 0.291 59 A C -0.867 176.706 177.584 -0.018 0.000 1.086 59 A CA 0.150 52.178 52.037 -0.015 0.000 0.677 59 A CB 1.274 20.262 19.000 -0.020 0.000 1.278 59 A HN 0.025 nan 8.150 nan 0.000 0.414 60 S N -1.012 114.677 115.700 -0.019 0.000 2.611 60 S HA 0.909 5.380 4.470 0.000 0.000 0.270 60 S C -0.766 173.821 174.600 -0.021 0.000 1.131 60 S CA -0.137 58.050 58.200 -0.021 0.000 0.826 60 S CB 0.908 64.103 63.200 -0.008 0.000 1.095 60 S HN 2.589 nan 8.310 nan 0.000 0.461 61 A N 1.108 123.912 122.820 -0.027 0.000 2.549 61 A HA 0.830 5.150 4.320 0.000 0.000 0.297 61 A C -1.384 176.199 177.584 -0.002 0.000 1.061 61 A CA -0.515 51.506 52.037 -0.026 0.000 0.690 61 A CB 1.464 20.415 19.000 -0.081 0.000 1.287 61 A HN 1.027 nan 8.150 nan 0.000 0.402 62 H N 1.032 120.052 119.070 -0.083 0.000 2.679 62 H HA 0.462 5.018 4.556 0.000 0.000 0.367 62 H C 1.199 176.463 175.328 -0.106 0.000 1.162 62 H CA 0.248 56.238 56.048 -0.095 0.000 1.181 62 H CB 2.476 32.169 29.762 -0.115 0.000 1.693 62 H HN 0.752 nan 8.280 nan 0.000 0.538 63 S N 1.885 117.556 115.700 -0.049 0.000 2.447 63 S HA -0.198 4.272 4.470 0.000 0.000 0.233 63 S C 2.034 176.736 174.600 0.170 0.000 1.006 63 S CA 1.261 59.492 58.200 0.053 0.000 0.957 63 S CB -0.365 62.900 63.200 0.109 0.000 0.773 63 S HN 0.631 nan 8.310 nan 0.000 0.507 64 S N 3.699 119.561 115.700 0.269 0.000 2.343 64 S HA -0.213 4.257 4.470 0.000 0.000 0.219 64 S C 1.526 176.153 174.600 0.045 0.000 1.033 64 S CA 1.270 59.468 58.200 -0.003 0.000 1.014 64 S CB -1.177 61.787 63.200 -0.392 0.000 0.915 64 S HN 0.764 nan 8.310 nan 0.000 0.435 65 D N 1.201 121.622 120.400 0.035 0.000 2.379 65 D HA -0.003 4.637 4.640 0.000 0.000 0.243 65 D C 1.535 177.925 176.300 0.149 0.000 1.088 65 D CA 0.087 54.137 54.000 0.083 0.000 0.925 65 D CB -0.169 40.679 40.800 0.080 0.000 0.888 65 D HN 0.363 nan 8.370 nan 0.000 0.529 66 L N 1.207 122.480 121.223 0.083 0.000 2.131 66 L HA 0.083 4.423 4.340 0.000 0.000 0.206 66 L C 2.486 179.481 176.870 0.209 0.000 1.087 66 L CA 1.162 56.008 54.840 0.009 0.000 0.767 66 L CB -0.716 41.195 42.059 -0.247 0.000 0.917 66 L HN 0.077 nan 8.230 nan 0.000 0.441 67 A N -0.725 122.245 122.820 0.250 0.000 1.940 67 A HA -0.304 4.016 4.320 0.000 0.000 0.219 67 A C 2.215 179.937 177.584 0.230 0.000 1.176 67 A CA 1.765 53.972 52.037 0.282 0.000 0.631 67 A CB -0.807 18.312 19.000 0.199 0.000 0.814 67 A HN 0.602 nan 8.150 nan 0.000 0.446 68 E N -1.742 118.577 120.200 0.198 0.000 2.394 68 E HA -0.232 4.118 4.350 0.000 0.000 0.202 68 E C 0.292 176.829 176.600 -0.104 0.000 1.029 68 E CA 1.261 57.691 56.400 0.050 0.000 0.855 68 E CB -0.157 29.566 29.700 0.037 0.000 0.770 68 E HN 0.800 nan 8.360 nan 0.000 0.527 69 Y N -1.263 119.082 120.300 0.075 0.000 2.641 69 Y HA 0.363 4.913 4.550 0.000 0.000 0.248 69 Y C 0.723 176.705 175.900 0.137 0.000 1.170 69 Y CA 0.084 58.231 58.100 0.079 0.000 1.201 69 Y CB 1.654 40.139 38.460 0.043 0.000 1.232 69 Y HN 0.085 nan 8.280 nan 0.000 0.537 70 G N 0.059 109.037 108.800 0.297 0.000 2.580 70 G HA2 -0.207 3.753 3.960 0.000 0.000 0.204 70 G HA3 -0.207 3.753 3.960 0.000 0.000 0.204 70 G C -0.808 174.354 174.900 0.437 0.000 1.107 70 G CA -0.667 44.627 45.100 0.323 0.000 0.881 70 G HN 0.306 nan 8.290 nan 0.000 0.497 71 W N 1.666 123.020 121.300 0.091 0.000 2.463 71 W HA 0.566 5.227 4.660 0.000 0.000 0.316 71 W C 0.194 176.701 176.519 -0.020 0.000 1.004 71 W CA -0.669 56.636 57.345 -0.067 0.000 1.309 71 W CB 1.416 30.818 29.460 -0.096 0.000 1.288 71 W HN 0.361 nan 8.180 nan 0.000 0.423 72 E N 3.452 123.502 120.200 -0.249 0.000 2.481 72 E HA 0.206 4.556 4.350 0.000 0.000 0.198 72 E C 0.498 176.546 176.600 -0.920 0.000 1.027 72 E CA 0.096 56.349 56.400 -0.245 0.000 0.900 72 E CB 0.542 30.365 29.700 0.205 0.000 0.993 72 E HN 0.348 nan 8.360 nan 0.000 0.482 73 A N 1.616 123.442 122.820 -1.655 0.000 2.252 73 A HA 0.530 4.850 4.320 0.000 0.000 0.305 73 A C -2.379 174.757 177.584 -0.747 0.000 1.097 73 A CA -1.307 49.686 52.037 -1.741 0.000 0.849 73 A CB 0.150 18.020 19.000 -1.884 0.000 1.142 73 A HN 0.028 nan 8.150 nan 0.000 0.499 74 P HA 0.165 nan 4.420 nan 0.000 0.271 74 P C 0.290 177.637 177.300 0.077 0.000 1.238 74 P CA 0.440 63.401 63.100 -0.233 0.000 0.794 74 P CB 0.362 31.900 31.700 -0.270 0.000 0.959 75 T N -3.816 110.782 114.554 0.073 0.000 3.380 75 T HA 0.454 4.804 4.350 0.000 0.000 0.289 75 T C 0.693 175.433 174.700 0.067 0.000 1.012 75 T CA -0.321 61.876 62.100 0.161 0.000 0.944 75 T CB -0.672 68.368 68.868 0.287 0.000 1.172 75 T HN 0.457 nan 8.240 nan 0.000 0.502 76 G N 1.655 110.482 108.800 0.044 0.000 4.379 76 G HA2 0.413 4.374 3.960 0.000 0.000 0.290 76 G HA3 0.413 4.374 3.960 0.000 0.000 0.290 76 G C -0.314 174.626 174.900 0.068 0.000 1.065 76 G CA -0.809 44.306 45.100 0.025 0.000 0.833 76 G HN 0.594 nan 8.290 nan 0.000 0.512 77 N N -1.380 117.387 118.700 0.111 0.000 2.890 77 N HA 0.489 5.229 4.740 0.000 0.000 0.317 77 N C 1.361 176.953 175.510 0.138 0.000 1.355 77 N CA -1.057 52.081 53.050 0.146 0.000 0.803 77 N CB 0.718 39.320 38.487 0.192 0.000 1.465 77 N HN -0.253 nan 8.380 nan 0.000 0.591 78 M N -0.795 118.902 119.600 0.163 0.000 2.065 78 M HA -0.014 4.466 4.480 0.000 0.000 0.259 78 M C -0.878 175.482 176.300 0.100 0.000 1.069 78 M CA 1.843 57.207 55.300 0.107 0.000 1.110 78 M CB -2.280 30.361 32.600 0.069 0.000 1.328 78 M HN 0.459 nan 8.290 nan 0.000 0.405 79 P HA -0.117 nan 4.420 nan 0.000 0.216 79 P C 1.899 179.313 177.300 0.189 0.000 1.150 79 P CA 1.570 64.740 63.100 0.116 0.000 0.837 79 P CB -0.083 31.773 31.700 0.259 0.000 0.786 80 S N -0.803 114.979 115.700 0.136 0.000 2.351 80 S HA -0.217 4.253 4.470 0.000 0.000 0.220 80 S C 2.006 176.587 174.600 -0.031 0.000 1.035 80 S CA 1.649 59.831 58.200 -0.030 0.000 1.031 80 S CB -1.179 62.073 63.200 0.087 0.000 0.928 80 S HN 0.074 nan 8.310 nan 0.000 0.433 81 A N 0.310 123.154 122.820 0.041 0.000 1.873 81 A HA -0.134 4.186 4.320 0.000 0.000 0.218 81 A C 2.071 179.688 177.584 0.056 0.000 1.193 81 A CA 2.030 54.084 52.037 0.029 0.000 0.629 81 A CB -1.445 17.583 19.000 0.046 0.000 0.826 81 A HN 0.809 nan 8.150 nan 0.000 0.447 82 Y N 0.549 120.874 120.300 0.041 0.000 2.070 82 Y HA -0.213 4.337 4.550 0.000 0.000 0.280 82 Y C 2.035 177.968 175.900 0.055 0.000 1.148 82 Y CA 2.121 60.283 58.100 0.103 0.000 1.125 82 Y CB -0.388 38.210 38.460 0.231 0.000 0.975 82 Y HN 0.216 nan 8.280 nan 0.000 0.492 83 L N -0.605 120.741 121.223 0.205 0.000 2.079 83 L HA -0.268 4.073 4.340 0.000 0.000 0.210 83 L C 2.340 179.069 176.870 -0.233 0.000 1.081 83 L CA 1.875 56.673 54.840 -0.070 0.000 0.752 83 L CB -1.014 40.903 42.059 -0.237 0.000 0.896 83 L HN 0.274 nan 8.230 nan 0.000 0.433 84 T N -0.374 114.059 114.554 -0.202 0.000 2.821 84 T HA -0.111 4.239 4.350 0.000 0.000 0.267 84 T C 1.870 176.457 174.700 -0.188 0.000 1.046 84 T CA 1.286 63.271 62.100 -0.193 0.000 1.139 84 T CB -0.497 68.280 68.868 -0.152 0.000 0.871 84 T HN 0.573 nan 8.240 nan 0.000 0.454 85 G N 1.528 110.208 108.800 -0.200 0.000 2.421 85 G HA2 -0.152 3.809 3.960 0.000 0.000 0.216 85 G HA3 -0.152 3.809 3.960 0.000 0.000 0.216 85 G C 1.522 176.277 174.900 -0.242 0.000 1.171 85 G CA 0.788 45.766 45.100 -0.203 0.000 0.775 85 G HN 0.425 nan 8.290 nan 0.000 0.543 86 L N 0.071 121.087 121.223 -0.346 0.000 2.046 86 L HA 0.030 4.371 4.340 0.000 0.000 0.208 86 L C 2.514 179.251 176.870 -0.221 0.000 1.077 86 L CA 1.541 56.196 54.840 -0.309 0.000 0.747 86 L CB -0.536 41.305 42.059 -0.364 0.000 0.896 86 L HN 0.195 nan 8.230 nan 0.000 0.432 87 L N -0.021 121.061 121.223 -0.236 0.000 1.994 87 L HA -0.090 4.250 4.340 0.000 0.000 0.208 87 L C 2.566 179.341 176.870 -0.158 0.000 1.071 87 L CA 2.217 56.920 54.840 -0.228 0.000 0.745 87 L CB -1.339 40.554 42.059 -0.277 0.000 0.892 87 L HN 0.294 nan 8.230 nan 0.000 0.431 88 A N -0.558 122.179 122.820 -0.139 0.000 1.908 88 A HA -0.122 4.198 4.320 0.000 0.000 0.218 88 A C 2.342 179.872 177.584 -0.090 0.000 1.181 88 A CA 1.798 53.777 52.037 -0.097 0.000 0.627 88 A CB -1.664 17.283 19.000 -0.089 0.000 0.818 88 A HN 0.563 nan 8.150 nan 0.000 0.445 89 G N 0.006 108.740 108.800 -0.110 0.000 2.480 89 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 89 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 89 G C 1.560 176.413 174.900 -0.079 0.000 1.200 89 G CA 1.145 46.188 45.100 -0.095 0.000 0.782 89 G HN 0.446 nan 8.290 nan 0.000 0.554 90 L N -0.127 121.042 121.223 -0.090 0.000 2.021 90 L HA -0.183 4.157 4.340 0.000 0.000 0.215 90 L C 3.200 180.041 176.870 -0.049 0.000 1.074 90 L CA 1.647 56.446 54.840 -0.068 0.000 0.760 90 L CB -0.418 41.592 42.059 -0.081 0.000 0.889 90 L HN 0.186 nan 8.230 nan 0.000 0.433 91 R N -0.302 120.168 120.500 -0.052 0.000 2.120 91 R HA -0.123 4.217 4.340 0.000 0.000 0.234 91 R C 2.446 178.730 176.300 -0.027 0.000 1.123 91 R CA 1.156 57.237 56.100 -0.032 0.000 0.975 91 R CB -0.493 29.789 30.300 -0.030 0.000 0.866 91 R HN 0.393 nan 8.270 nan 0.000 0.446 92 A N 1.140 123.939 122.820 -0.035 0.000 1.877 92 A HA -0.199 4.121 4.320 0.000 0.000 0.216 92 A C 2.057 179.627 177.584 -0.024 0.000 1.186 92 A CA 1.146 53.166 52.037 -0.029 0.000 0.620 92 A CB -0.344 18.634 19.000 -0.035 0.000 0.822 92 A HN 0.199 nan 8.150 nan 0.000 0.443 93 Q N -0.519 119.265 119.800 -0.027 0.000 2.135 93 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 93 Q C 1.963 177.954 176.000 -0.015 0.000 0.981 93 Q CA 1.423 57.213 55.803 -0.021 0.000 0.856 93 Q CB -0.353 28.370 28.738 -0.025 0.000 0.902 93 Q HN 0.639 nan 8.270 nan 0.000 0.425 94 E N 0.465 120.656 120.200 -0.014 0.000 2.058 94 E HA -0.114 4.236 4.350 0.000 0.000 0.194 94 E C 1.563 178.159 176.600 -0.006 0.000 0.997 94 E CA 1.189 57.584 56.400 -0.008 0.000 0.801 94 E CB -0.156 29.541 29.700 -0.005 0.000 0.746 94 E HN 0.299 nan 8.360 nan 0.000 0.450 95 A N -0.401 122.414 122.820 -0.008 0.000 2.252 95 A HA 0.235 4.555 4.320 0.000 0.000 0.207 95 A C 1.539 179.119 177.584 -0.007 0.000 1.194 95 A CA 1.182 53.215 52.037 -0.007 0.000 0.809 95 A CB -0.434 18.561 19.000 -0.007 0.000 0.814 95 A HN 0.309 nan 8.150 nan 0.000 0.482 96 G N -1.872 106.923 108.800 -0.007 0.000 2.176 96 G HA2 -0.209 3.752 3.960 0.000 0.000 0.253 96 G HA3 -0.209 3.752 3.960 0.000 0.000 0.253 96 G C 0.192 175.087 174.900 -0.008 0.000 0.979 96 G CA 0.109 45.205 45.100 -0.007 0.000 0.641 96 G HN 0.759 nan 8.290 nan 0.000 0.530 97 V N 0.740 120.648 119.914 -0.010 0.000 2.555 97 V HA 0.382 4.502 4.120 0.000 0.000 0.286 97 V C 1.147 177.234 176.094 -0.012 0.000 1.044 97 V CA 0.744 63.037 62.300 -0.011 0.000 1.026 97 V CB 1.461 33.276 31.823 -0.014 0.000 0.981 97 V HN 0.453 nan 8.190 nan 0.000 0.480 98 E N 2.664 122.858 120.200 -0.009 0.000 2.474 98 E HA 0.153 4.503 4.350 0.000 0.000 0.215 98 E C 0.191 176.787 176.600 -0.007 0.000 0.867 98 E CA 0.057 56.451 56.400 -0.009 0.000 1.135 98 E CB 1.050 30.747 29.700 -0.006 0.000 1.147 98 E HN 0.924 nan 8.360 nan 0.000 0.534 99 E N 0.289 120.486 120.200 -0.005 0.000 2.408 99 E HA 0.776 5.126 4.350 0.000 0.000 0.275 99 E C -1.195 175.405 176.600 -0.000 0.000 0.935 99 E CA -1.112 55.288 56.400 -0.000 0.000 0.775 99 E CB 2.435 32.138 29.700 0.004 0.000 1.277 99 E HN -0.006 nan 8.360 nan 0.000 0.455 100 A N 0.819 123.642 122.820 0.005 0.000 2.581 100 A HA 0.652 4.972 4.320 0.000 0.000 0.290 100 A C -1.621 175.973 177.584 0.017 0.000 1.119 100 A CA -0.685 51.356 52.037 0.006 0.000 0.670 100 A CB 1.843 20.841 19.000 -0.002 0.000 1.280 100 A HN 0.341 nan 8.150 nan 0.000 0.425 101 V N 0.978 120.902 119.914 0.017 0.000 2.531 101 V HA 0.423 4.543 4.120 0.000 0.000 0.301 101 V C -0.623 175.489 176.094 0.030 0.000 1.034 101 V CA -0.495 61.821 62.300 0.027 0.000 0.865 101 V CB 1.456 33.291 31.823 0.021 0.000 0.995 101 V HN 0.897 nan 8.190 nan 0.000 0.424 102 L N 4.745 125.998 121.223 0.050 0.000 2.477 102 L HA 0.359 4.700 4.340 0.000 0.000 0.272 102 L C -0.059 176.839 176.870 0.047 0.000 1.157 102 L CA 0.771 55.647 54.840 0.060 0.000 0.889 102 L CB 0.383 42.511 42.059 0.116 0.000 1.158 102 L HN 0.729 nan 8.230 nan 0.000 0.473 103 D N 5.483 125.895 120.400 0.020 0.000 2.461 103 D HA 0.143 4.783 4.640 0.000 0.000 0.240 103 D C 0.608 176.900 176.300 -0.014 0.000 1.094 103 D CA -0.390 53.611 54.000 0.002 0.000 0.868 103 D CB 0.702 41.494 40.800 -0.013 0.000 1.062 103 D HN 0.638 nan 8.370 nan 0.000 0.530 104 I N 1.197 121.757 120.570 -0.018 0.000 3.806 104 I HA 0.383 4.553 4.170 0.000 0.000 0.321 104 I C 1.138 177.219 176.117 -0.059 0.000 1.315 104 I CA -0.228 61.039 61.300 -0.055 0.000 1.148 104 I CB -0.205 37.737 38.000 -0.097 0.000 1.028 104 I HN 0.407 nan 8.210 nan 0.000 0.415 105 G N 2.981 111.753 108.800 -0.048 0.000 2.672 105 G HA2 -0.351 3.609 3.960 0.000 0.000 0.324 105 G HA3 -0.351 3.609 3.960 0.000 0.000 0.324 105 G C 0.447 175.318 174.900 -0.049 0.000 1.286 105 G CA 0.798 45.866 45.100 -0.054 0.000 1.004 105 G HN 0.440 nan 8.290 nan 0.000 0.548 106 L N 1.504 122.698 121.223 -0.048 0.000 2.685 106 L HA 0.264 4.604 4.340 0.000 0.000 0.233 106 L C 0.807 177.649 176.870 -0.046 0.000 1.173 106 L CA -0.256 54.560 54.840 -0.040 0.000 0.961 106 L CB -0.538 41.502 42.059 -0.031 0.000 1.217 106 L HN 0.300 nan 8.230 nan 0.000 0.478 107 N N -0.754 117.908 118.700 -0.064 0.000 2.463 107 N HA 0.216 4.957 4.740 0.000 0.000 0.270 107 N C -0.220 175.234 175.510 -0.093 0.000 1.205 107 N CA -0.102 52.897 53.050 -0.085 0.000 0.974 107 N CB 0.922 39.339 38.487 -0.117 0.000 1.197 107 N HN -0.088 nan 8.380 nan 0.000 0.504 108 S N 0.978 116.617 115.700 -0.101 0.000 2.554 108 S HA 0.285 4.755 4.470 0.000 0.000 0.278 108 S C -2.061 172.450 174.600 -0.149 0.000 1.242 108 S CA -0.984 57.164 58.200 -0.086 0.000 1.051 108 S CB 1.283 64.451 63.200 -0.054 0.000 0.986 108 S HN 0.436 nan 8.310 nan 0.000 0.502 109 P HA 0.073 nan 4.420 nan 0.000 0.285 109 P C -0.380 176.985 177.300 0.109 0.000 1.521 109 P CA 0.039 63.125 63.100 -0.024 0.000 0.792 109 P CB -0.880 30.937 31.700 0.194 0.000 1.613 110 T N 2.524 117.063 114.554 -0.024 0.000 2.866 110 T HA 0.040 4.390 4.350 0.000 0.000 0.293 110 T C -2.208 172.615 174.700 0.204 0.000 1.005 110 T CA -0.561 61.573 62.100 0.057 0.000 1.162 110 T CB -0.446 68.414 68.868 -0.014 0.000 0.968 110 T HN 0.063 nan 8.240 nan 0.000 0.530 111 P HA 0.209 nan 4.420 nan 0.000 0.264 111 P C 1.051 178.464 177.300 0.187 0.000 1.193 111 P CA 0.753 63.995 63.100 0.237 0.000 0.763 111 P CB 0.310 32.075 31.700 0.109 0.000 0.810 112 G N 1.779 110.730 108.800 0.251 0.000 2.179 112 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 112 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 112 G C 0.624 175.591 174.900 0.111 0.000 0.977 112 G CA 0.185 45.372 45.100 0.145 0.000 0.641 112 G HN 0.551 nan 8.290 nan 0.000 0.533 113 S N -0.438 115.331 115.700 0.116 0.000 2.612 113 S HA 0.318 4.788 4.470 0.000 0.000 0.253 113 S C 1.615 176.210 174.600 -0.008 0.000 1.346 113 S CA 0.572 58.757 58.200 -0.025 0.000 0.976 113 S CB 0.726 63.821 63.200 -0.175 0.000 0.949 113 S HN 0.438 nan 8.310 nan 0.000 0.584 114 K N 0.554 120.923 120.400 -0.053 0.000 2.167 114 K HA -0.042 4.278 4.320 0.000 0.000 0.203 114 K C 2.041 178.621 176.600 -0.035 0.000 1.052 114 K CA 1.047 57.324 56.287 -0.016 0.000 0.956 114 K CB -0.462 32.027 32.500 -0.019 0.000 0.735 114 K HN 0.538 nan 8.250 nan 0.000 0.451 115 V N -1.113 118.714 119.914 -0.146 0.000 2.594 115 V HA -0.191 3.929 4.120 0.000 0.000 0.253 115 V C 1.752 177.830 176.094 -0.027 0.000 1.069 115 V CA 1.471 63.678 62.300 -0.156 0.000 1.082 115 V CB -0.868 30.780 31.823 -0.293 0.000 0.680 115 V HN 0.176 nan 8.190 nan 0.000 0.469 116 F N 0.631 120.591 119.950 0.015 0.000 2.416 116 F HA 0.302 4.829 4.527 0.000 0.000 0.296 116 F C 2.683 178.512 175.800 0.049 0.000 1.099 116 F CA 0.495 58.512 58.000 0.028 0.000 1.427 116 F CB -0.165 38.854 39.000 0.033 0.000 1.079 116 F HN 0.270 nan 8.300 nan 0.000 0.536 117 A N 0.907 123.869 122.820 0.236 0.000 1.898 117 A HA -0.119 4.201 4.320 0.000 0.000 0.216 117 A C 2.068 179.748 177.584 0.160 0.000 1.181 117 A CA 1.160 53.338 52.037 0.236 0.000 0.620 117 A CB -0.916 18.203 19.000 0.199 0.000 0.819 117 A HN 0.350 nan 8.150 nan 0.000 0.442 118 I N -0.405 120.209 120.570 0.073 0.000 2.264 118 I HA -0.332 3.838 4.170 0.000 0.000 0.248 118 I C 2.812 178.909 176.117 -0.032 0.000 1.111 118 I CA 1.925 63.215 61.300 -0.017 0.000 1.382 118 I CB -0.363 37.620 38.000 -0.029 0.000 1.060 118 I HN 0.555 nan 8.210 nan 0.000 0.418 119 Q N 1.054 120.881 119.800 0.046 0.000 2.079 119 Q HA -0.273 4.067 4.340 0.000 0.000 0.200 119 Q C 2.146 178.129 176.000 -0.029 0.000 0.974 119 Q CA 1.810 57.631 55.803 0.030 0.000 0.840 119 Q CB -0.016 28.797 28.738 0.125 0.000 0.898 119 Q HN 0.518 nan 8.270 nan 0.000 0.430 120 E N -0.847 119.374 120.200 0.035 0.000 2.106 120 E HA -0.143 4.207 4.350 0.000 0.000 0.192 120 E C 1.823 178.392 176.600 -0.050 0.000 0.984 120 E CA 1.121 57.548 56.400 0.044 0.000 0.806 120 E CB -0.296 29.550 29.700 0.243 0.000 0.750 120 E HN 0.505 nan 8.360 nan 0.000 0.458 121 G N 0.777 109.400 108.800 -0.296 0.000 2.433 121 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 121 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 121 G C 1.683 176.355 174.900 -0.381 0.000 1.186 121 G CA 0.922 45.539 45.100 -0.806 0.000 0.779 121 G HN 0.412 nan 8.290 nan 0.000 0.543 122 A N 0.494 123.171 122.820 -0.239 0.000 1.978 122 A HA 0.051 4.371 4.320 0.000 0.000 0.220 122 A C 2.391 179.898 177.584 -0.129 0.000 1.170 122 A CA 1.243 53.185 52.037 -0.158 0.000 0.636 122 A CB -0.312 18.623 19.000 -0.108 0.000 0.810 122 A HN 0.410 nan 8.150 nan 0.000 0.448 123 I N -0.381 120.106 120.570 -0.138 0.000 2.286 123 I HA -0.178 3.992 4.170 0.000 0.000 0.245 123 I C 1.581 177.634 176.117 -0.106 0.000 1.104 123 I CA 1.218 62.435 61.300 -0.137 0.000 1.397 123 I CB -0.395 37.463 38.000 -0.237 0.000 1.072 123 I HN 0.242 nan 8.210 nan 0.000 0.417 124 D N 1.313 121.655 120.400 -0.096 0.000 2.218 124 D HA -0.106 4.534 4.640 0.000 0.000 0.204 124 D C 2.073 178.340 176.300 -0.055 0.000 0.976 124 D CA 1.178 55.148 54.000 -0.051 0.000 0.853 124 D CB 0.012 40.828 40.800 0.027 0.000 0.939 124 D HN 0.314 nan 8.370 nan 0.000 0.481 125 A N -0.037 122.731 122.820 -0.086 0.000 2.248 125 A HA 0.271 4.591 4.320 0.000 0.000 0.210 125 A C 1.809 179.361 177.584 -0.054 0.000 1.174 125 A CA 1.332 53.324 52.037 -0.076 0.000 0.750 125 A CB -0.274 18.666 19.000 -0.100 0.000 0.780 125 A HN 0.289 nan 8.150 nan 0.000 0.478 126 G N -2.509 106.260 108.800 -0.051 0.000 2.176 126 G HA2 -0.145 3.815 3.960 0.000 0.000 0.232 126 G HA3 -0.145 3.815 3.960 0.000 0.000 0.232 126 G C -0.097 174.783 174.900 -0.034 0.000 0.986 126 G CA 0.078 45.157 45.100 -0.036 0.000 0.643 126 G HN 0.413 nan 8.290 nan 0.000 0.522 127 L N 2.117 123.313 121.223 -0.044 0.000 2.349 127 L HA 0.480 4.821 4.340 0.000 0.000 0.275 127 L C -0.193 176.662 176.870 -0.025 0.000 1.115 127 L CA -0.548 54.271 54.840 -0.035 0.000 0.820 127 L CB 0.963 42.996 42.059 -0.043 0.000 1.135 127 L HN 0.087 nan 8.230 nan 0.000 0.445 128 D N 6.000 126.396 120.400 -0.007 0.000 2.339 128 D HA 0.352 4.992 4.640 0.000 0.000 0.241 128 D C -0.346 175.972 176.300 0.030 0.000 1.183 128 D CA 0.355 54.364 54.000 0.016 0.000 0.859 128 D CB 0.783 41.594 40.800 0.017 0.000 1.067 128 D HN 0.291 nan 8.370 nan 0.000 0.484 129 I N 3.349 123.956 120.570 0.061 0.000 2.478 129 I HA 0.204 4.374 4.170 0.000 0.000 0.287 129 I C -2.441 173.795 176.117 0.199 0.000 1.042 129 I CA -2.295 59.056 61.300 0.085 0.000 1.067 129 I CB 2.566 40.591 38.000 0.042 0.000 1.233 129 I HN -0.107 nan 8.210 nan 0.000 0.431 130 P HA 0.058 nan 4.420 nan 0.000 0.262 130 P C -1.004 176.353 177.300 0.094 0.000 1.199 130 P CA 0.645 63.780 63.100 0.059 0.000 0.763 130 P CB 0.152 31.862 31.700 0.016 0.000 0.790 131 H N 1.486 120.530 119.070 -0.043 0.000 2.947 131 H HA 0.521 5.077 4.556 0.000 0.000 0.290 131 H C -1.478 173.791 175.328 -0.097 0.000 1.430 131 H CA -0.888 55.115 56.048 -0.076 0.000 1.189 131 H CB 1.302 31.020 29.762 -0.072 0.000 1.875 131 H HN 0.163 nan 8.280 nan 0.000 0.568 132 N N 0.517 119.154 118.700 -0.106 0.000 2.519 132 N HA 0.093 4.833 4.740 0.000 0.000 0.286 132 N C -0.268 175.210 175.510 -0.053 0.000 1.079 132 N CA -0.262 52.699 53.050 -0.147 0.000 0.878 132 N CB 1.603 39.994 38.487 -0.160 0.000 1.375 132 N HN 0.512 nan 8.380 nan 0.000 0.514 133 D N 1.103 121.513 120.400 0.016 0.000 2.133 133 D HA -0.212 4.428 4.640 0.000 0.000 0.195 133 D C 0.455 176.740 176.300 -0.024 0.000 0.997 133 D CA 1.589 55.609 54.000 0.033 0.000 0.840 133 D CB 0.068 40.888 40.800 0.033 0.000 0.947 133 D HN 0.744 nan 8.370 nan 0.000 0.452 134 D N -0.211 120.162 120.400 -0.044 0.000 2.395 134 D HA -0.031 4.610 4.640 0.000 0.000 0.250 134 D C 0.989 177.253 176.300 -0.060 0.000 1.203 134 D CA -0.017 53.959 54.000 -0.040 0.000 0.872 134 D CB 0.271 41.051 40.800 -0.033 0.000 0.941 134 D HN 0.058 nan 8.370 nan 0.000 0.504 135 V N -0.450 119.396 119.914 -0.113 0.000 3.398 135 V HA 0.261 4.381 4.120 0.000 0.000 0.298 135 V C -0.084 175.929 176.094 -0.134 0.000 1.496 135 V CA -0.264 61.934 62.300 -0.169 0.000 1.044 135 V CB 0.079 31.665 31.823 -0.396 0.000 0.880 135 V HN 0.209 nan 8.190 nan 0.000 0.443 136 L N 1.805 122.984 121.223 -0.073 0.000 2.312 136 L HA 0.714 5.054 4.340 0.000 0.000 0.281 136 L C 0.826 177.735 176.870 0.065 0.000 1.070 136 L CA -0.105 54.752 54.840 0.028 0.000 0.805 136 L CB 1.289 43.369 42.059 0.035 0.000 1.174 136 L HN 0.213 nan 8.230 nan 0.000 0.434 137 A N 2.508 125.384 122.820 0.094 0.000 2.492 137 A HA 0.096 4.416 4.320 0.000 0.000 0.236 137 A C -0.002 177.628 177.584 0.076 0.000 1.078 137 A CA -0.440 51.630 52.037 0.055 0.000 0.773 137 A CB 0.003 19.011 19.000 0.014 0.000 1.023 137 A HN 0.825 nan 8.150 nan 0.000 0.504 138 D N 0.496 120.931 120.400 0.059 0.000 2.372 138 D HA -0.103 4.537 4.640 0.000 0.000 0.243 138 D C 1.140 177.544 176.300 0.174 0.000 1.121 138 D CA -0.529 53.533 54.000 0.104 0.000 0.898 138 D CB 0.414 41.258 40.800 0.073 0.000 1.202 138 D HN 0.815 nan 8.370 nan 0.000 0.428 139 W N 1.374 122.645 121.300 -0.049 0.000 2.269 139 W HA -0.372 4.288 4.660 0.000 0.000 0.336 139 W C 1.873 178.327 176.519 -0.109 0.000 1.333 139 W CA 1.186 58.485 57.345 -0.077 0.000 1.299 139 W CB 0.049 29.485 29.460 -0.039 0.000 1.126 139 W HN 0.398 nan 8.180 nan 0.000 0.474 140 Q N -0.090 119.679 119.800 -0.052 0.000 2.077 140 Q HA -0.282 4.058 4.340 0.000 0.000 0.206 140 Q C 2.083 177.958 176.000 -0.208 0.000 0.989 140 Q CA 2.139 57.824 55.803 -0.197 0.000 0.853 140 Q CB -1.005 27.700 28.738 -0.055 0.000 0.907 140 Q HN 0.497 nan 8.270 nan 0.000 0.418 141 R N -0.072 120.359 120.500 -0.115 0.000 2.096 141 R HA -0.110 4.230 4.340 0.000 0.000 0.235 141 R C 2.105 178.294 176.300 -0.185 0.000 1.127 141 R CA 1.714 57.750 56.100 -0.107 0.000 0.968 141 R CB -0.063 30.123 30.300 -0.189 0.000 0.861 141 R HN 0.242 nan 8.270 nan 0.000 0.440 142 T N 0.564 114.946 114.554 -0.287 0.000 2.684 142 T HA -0.132 4.218 4.350 0.000 0.000 0.267 142 T C 1.756 175.902 174.700 -0.923 0.000 1.036 142 T CA 1.422 63.259 62.100 -0.438 0.000 1.148 142 T CB -0.199 68.442 68.868 -0.378 0.000 0.863 142 T HN 0.362 nan 8.240 nan 0.000 0.436 143 R N 0.394 120.171 120.500 -1.206 0.000 2.127 143 R HA -0.001 4.339 4.340 0.000 0.000 0.238 143 R C 1.917 177.844 176.300 -0.622 0.000 1.134 143 R CA 1.091 56.353 56.100 -1.397 0.000 0.975 143 R CB -0.227 29.565 30.300 -0.845 0.000 0.865 143 R HN 0.577 nan 8.270 nan 0.000 0.447 144 G N -1.585 107.047 108.800 -0.280 0.000 2.159 144 G HA2 -0.215 3.745 3.960 0.000 0.000 0.170 144 G HA3 -0.215 3.745 3.960 0.000 0.000 0.170 144 G C 0.794 175.632 174.900 -0.102 0.000 1.007 144 G CA 0.190 45.241 45.100 -0.081 0.000 0.672 144 G HN 0.398 nan 8.290 nan 0.000 0.507 145 A N 1.180 123.977 122.820 -0.039 0.000 1.892 145 A HA -0.112 4.208 4.320 0.000 0.000 0.218 145 A C 2.150 179.729 177.584 -0.009 0.000 1.188 145 A CA 2.530 54.551 52.037 -0.027 0.000 0.631 145 A CB -0.972 18.015 19.000 -0.022 0.000 0.822 145 A HN 1.390 nan 8.150 nan 0.000 0.447 146 H N -0.715 118.324 119.070 -0.051 0.000 2.431 146 H HA -0.131 4.425 4.556 0.000 0.000 0.297 146 H C 1.930 177.260 175.328 0.003 0.000 1.115 146 H CA 1.678 57.707 56.048 -0.032 0.000 1.277 146 H CB -0.872 28.860 29.762 -0.050 0.000 1.372 146 H HN 0.526 nan 8.280 nan 0.000 0.516 147 I N 0.667 120.885 120.570 -0.586 0.000 2.584 147 I HA -0.036 4.134 4.170 0.000 0.000 0.255 147 I C 2.605 178.645 176.117 -0.128 0.000 1.145 147 I CA 0.855 61.959 61.300 -0.326 0.000 1.462 147 I CB -0.352 37.422 38.000 -0.377 0.000 1.102 147 I HN 0.301 nan 8.210 nan 0.000 0.433 148 A N 0.877 123.625 122.820 -0.120 0.000 1.858 148 A HA -0.254 4.066 4.320 0.000 0.000 0.216 148 A C 2.097 179.655 177.584 -0.043 0.000 1.190 148 A CA 1.941 53.932 52.037 -0.076 0.000 0.617 148 A CB -0.757 18.212 19.000 -0.050 0.000 0.827 148 A HN 0.530 nan 8.150 nan 0.000 0.443 149 E N -1.623 118.571 120.200 -0.009 0.000 2.118 149 E HA -0.240 4.110 4.350 0.000 0.000 0.195 149 E C 1.902 178.545 176.600 0.072 0.000 0.992 149 E CA 1.479 57.892 56.400 0.023 0.000 0.804 149 E CB -0.349 29.373 29.700 0.037 0.000 0.741 149 E HN 0.736 nan 8.360 nan 0.000 0.458 150 Y N 2.152 122.403 120.300 -0.082 0.000 2.274 150 Y HA -0.214 4.336 4.550 0.000 0.000 0.290 150 Y C 1.889 177.732 175.900 -0.096 0.000 1.145 150 Y CA 1.386 59.439 58.100 -0.079 0.000 1.203 150 Y CB -0.165 38.240 38.460 -0.092 0.000 0.984 150 Y HN 0.001 nan 8.280 nan 0.000 0.533 151 D N -0.451 119.871 120.400 -0.130 0.000 2.277 151 D HA -0.146 4.494 4.640 0.000 0.000 0.208 151 D C 1.676 177.883 176.300 -0.156 0.000 0.962 151 D CA 0.730 54.591 54.000 -0.232 0.000 0.865 151 D CB 0.169 40.836 40.800 -0.222 0.000 0.939 151 D HN 0.399 nan 8.370 nan 0.000 0.510 152 E N 0.766 120.913 120.200 -0.088 0.000 2.077 152 E HA -0.120 4.230 4.350 0.000 0.000 0.193 152 E C 0.933 177.494 176.600 -0.065 0.000 0.989 152 E CA 0.892 57.255 56.400 -0.061 0.000 0.800 152 E CB -0.150 29.534 29.700 -0.027 0.000 0.746 152 E HN 0.325 nan 8.360 nan 0.000 0.452 153 Q N 0.597 120.357 119.800 -0.066 0.000 2.516 153 Q HA 0.022 4.362 4.340 0.000 0.000 0.245 153 Q C 0.311 176.235 176.000 -0.127 0.000 0.958 153 Q CA -0.576 55.188 55.803 -0.065 0.000 0.959 153 Q CB -0.066 28.662 28.738 -0.017 0.000 1.403 153 Q HN 0.190 nan 8.270 nan 0.000 0.405 154 L N 0.996 122.148 121.223 -0.118 0.000 2.141 154 L HA -0.214 4.126 4.340 0.000 0.000 0.167 154 L C 1.443 178.250 176.870 -0.105 0.000 0.747 154 L CA 2.395 57.159 54.840 -0.128 0.000 1.554 154 L CB -0.148 41.852 42.059 -0.098 0.000 1.552 154 L HN 0.693 nan 8.230 nan 0.000 0.453 155 E N -2.382 117.770 120.200 -0.080 0.000 4.146 155 E HA -0.171 4.179 4.350 0.000 0.000 0.388 155 E C -0.555 176.008 176.600 -0.061 0.000 0.536 155 E CA 0.929 57.293 56.400 -0.061 0.000 1.655 155 E CB -0.907 28.760 29.700 -0.055 0.000 1.924 155 E HN 0.691 nan 8.360 nan 0.000 0.422 156 E N 0.651 120.802 120.200 -0.080 0.000 2.415 156 E HA 0.278 4.628 4.350 0.000 0.000 0.302 156 E C -2.805 173.737 176.600 -0.096 0.000 0.907 156 E CA -1.678 54.679 56.400 -0.072 0.000 0.798 156 E CB 1.920 31.583 29.700 -0.062 0.000 1.315 156 E HN -0.035 nan 8.360 nan 0.000 0.396 157 P HA -0.128 nan 4.420 nan 0.000 0.261 157 P C 0.540 177.777 177.300 -0.106 0.000 1.165 157 P CA -0.005 63.043 63.100 -0.086 0.000 0.759 157 P CB 0.515 32.195 31.700 -0.034 0.000 0.772 158 L N 4.778 125.883 121.223 -0.197 0.000 2.017 158 L HA -0.082 4.258 4.340 0.000 0.000 0.208 158 L C 0.399 177.224 176.870 -0.075 0.000 1.073 158 L CA 1.770 56.461 54.840 -0.249 0.000 0.745 158 L CB -0.862 40.925 42.059 -0.452 0.000 0.894 158 L HN 0.243 nan 8.230 nan 0.000 0.432 159 Y N -0.790 119.507 120.300 -0.005 0.000 2.310 159 Y HA 0.288 4.838 4.550 0.000 0.000 0.326 159 Y C 1.621 177.529 175.900 0.014 0.000 1.151 159 Y CA -0.312 57.802 58.100 0.023 0.000 1.195 159 Y CB 1.139 39.642 38.460 0.072 0.000 1.210 159 Y HN -0.007 nan 8.280 nan 0.000 0.483 160 S N 2.163 117.978 115.700 0.190 0.000 2.309 160 S HA 0.052 4.522 4.470 0.000 0.000 0.206 160 S C 1.189 175.840 174.600 0.086 0.000 1.028 160 S CA 0.579 58.838 58.200 0.097 0.000 0.972 160 S CB -0.800 62.438 63.200 0.063 0.000 0.961 160 S HN 0.946 nan 8.310 nan 0.000 0.449 161 G N 3.036 111.872 108.800 0.061 0.000 2.369 161 G HA2 0.081 4.041 3.960 0.000 0.000 0.287 161 G HA3 0.081 4.041 3.960 0.000 0.000 0.287 161 G C -0.296 174.657 174.900 0.087 0.000 1.009 161 G CA -0.131 44.998 45.100 0.048 0.000 1.393 161 G HN 0.567 nan 8.290 nan 0.000 0.432 162 D N 2.472 122.922 120.400 0.083 0.000 2.659 162 D HA -0.164 4.476 4.640 0.000 0.000 0.275 162 D C 0.765 177.135 176.300 0.117 0.000 1.407 162 D CA 0.109 54.163 54.000 0.091 0.000 1.033 162 D CB 0.022 40.843 40.800 0.035 0.000 1.139 162 D HN 0.331 nan 8.370 nan 0.000 0.565 163 F N 3.594 123.556 119.950 0.022 0.000 2.619 163 F HA 0.085 4.612 4.527 0.000 0.000 0.293 163 F C -0.288 175.521 175.800 0.014 0.000 1.119 163 F CA 0.337 58.326 58.000 -0.019 0.000 1.445 163 F CB 0.367 39.313 39.000 -0.090 0.000 1.119 163 F HN 0.339 nan 8.300 nan 0.000 0.573 164 D N -1.647 118.665 120.400 -0.147 0.000 3.138 164 D HA 0.272 4.912 4.640 0.000 0.000 0.293 164 D C -0.099 176.162 176.300 -0.065 0.000 1.109 164 D CA -0.103 53.754 54.000 -0.239 0.000 0.720 164 D CB 0.137 40.633 40.800 -0.507 0.000 1.336 164 D HN 0.061 nan 8.370 nan 0.000 0.462 165 A N 0.441 123.206 122.820 -0.092 0.000 1.878 165 A HA 0.550 4.870 4.320 0.000 0.000 0.215 165 A C 2.008 179.532 177.584 -0.100 0.000 1.310 165 A CA 1.572 53.564 52.037 -0.074 0.000 0.612 165 A CB -1.159 17.797 19.000 -0.073 0.000 0.989 165 A HN 1.207 nan 8.150 nan 0.000 0.472 166 A N -0.213 122.545 122.820 -0.102 0.000 2.258 166 A HA 0.304 4.624 4.320 0.000 0.000 0.206 166 A C -0.031 177.496 177.584 -0.094 0.000 1.222 166 A CA 0.628 52.604 52.037 -0.100 0.000 0.822 166 A CB -0.842 18.110 19.000 -0.080 0.000 0.804 166 A HN 0.598 nan 8.150 nan 0.000 0.483 167 D N -2.281 118.067 120.400 -0.087 0.000 10.226 167 D HA -0.181 4.459 4.640 0.000 0.000 0.359 167 D C -0.564 175.733 176.300 -0.005 0.000 2.990 167 D CA 1.271 55.272 54.000 0.002 0.000 2.347 167 D CB -0.482 40.319 40.800 0.002 0.000 1.140 167 D HN 0.298 nan 8.370 nan 0.000 1.059 168 L N 0.293 121.582 121.223 0.110 0.000 2.541 168 L HA 0.254 4.594 4.340 0.000 0.000 0.266 168 L C -1.987 175.007 176.870 0.207 0.000 0.966 168 L CA -1.375 53.525 54.840 0.099 0.000 0.871 168 L CB 2.601 44.663 42.059 0.006 0.000 1.232 168 L HN 0.131 nan 8.230 nan 0.000 0.408 169 P HA 0.011 nan 4.420 nan 0.000 0.231 169 P C 0.788 178.244 177.300 0.260 0.000 1.168 169 P CA 0.487 63.691 63.100 0.173 0.000 0.779 169 P CB 0.494 32.212 31.700 0.029 0.000 0.844 170 E N -1.870 118.446 120.200 0.193 0.000 2.268 170 E HA -0.179 4.171 4.350 0.000 0.000 0.195 170 E C 1.771 178.533 176.600 0.270 0.000 0.995 170 E CA 0.850 57.359 56.400 0.183 0.000 0.836 170 E CB -0.798 28.961 29.700 0.098 0.000 0.763 170 E HN 0.498 nan 8.360 nan 0.000 0.491 171 H N -1.458 117.731 119.070 0.198 0.000 2.395 171 H HA -0.093 4.463 4.556 0.000 0.000 0.299 171 H C 1.820 177.387 175.328 0.397 0.000 1.070 171 H CA 0.807 56.992 56.048 0.227 0.000 1.356 171 H CB 0.026 29.895 29.762 0.178 0.000 1.401 171 H HN 0.258 nan 8.280 nan 0.000 0.524 172 F N 2.059 122.264 119.950 0.424 0.000 2.095 172 F HA -0.262 4.265 4.527 0.000 0.000 0.298 172 F C 1.936 177.880 175.800 0.241 0.000 1.104 172 F CA 1.928 60.173 58.000 0.408 0.000 1.232 172 F CB -0.412 38.715 39.000 0.212 0.000 0.987 172 F HN 0.189 nan 8.300 nan 0.000 0.475 173 D N 0.443 120.924 120.400 0.136 0.000 2.104 173 D HA -0.201 4.440 4.640 0.000 0.000 0.194 173 D C 2.068 178.379 176.300 0.019 0.000 0.994 173 D CA 1.858 55.862 54.000 0.006 0.000 0.830 173 D CB -0.446 40.441 40.800 0.145 0.000 0.959 173 D HN 0.555 nan 8.370 nan 0.000 0.452 174 E N 0.371 120.658 120.200 0.146 0.000 2.058 174 E HA -0.177 4.173 4.350 0.000 0.000 0.194 174 E C 2.175 178.859 176.600 0.140 0.000 0.997 174 E CA 0.464 56.964 56.400 0.167 0.000 0.801 174 E CB -0.096 29.762 29.700 0.263 0.000 0.746 174 E HN 0.107 nan 8.360 nan 0.000 0.450 175 L N 1.490 122.807 121.223 0.158 0.000 2.056 175 L HA -0.136 4.205 4.340 0.000 0.000 0.207 175 L C 2.428 179.250 176.870 -0.079 0.000 1.078 175 L CA 1.744 56.633 54.840 0.081 0.000 0.749 175 L CB -0.414 41.708 42.059 0.105 0.000 0.901 175 L HN -0.069 nan 8.230 nan 0.000 0.433 176 R N -0.564 119.796 120.500 -0.232 0.000 2.096 176 R HA -0.231 4.110 4.340 0.000 0.000 0.235 176 R C 2.200 178.460 176.300 -0.067 0.000 1.127 176 R CA 1.591 57.565 56.100 -0.210 0.000 0.968 176 R CB -0.308 29.771 30.300 -0.368 0.000 0.861 176 R HN 0.444 nan 8.270 nan 0.000 0.440 177 E N 0.123 120.302 120.200 -0.034 0.000 2.085 177 E HA -0.148 4.202 4.350 0.000 0.000 0.194 177 E C 1.548 178.168 176.600 0.032 0.000 0.994 177 E CA 2.399 58.811 56.400 0.021 0.000 0.801 177 E CB -0.307 29.420 29.700 0.045 0.000 0.743 177 E HN 0.380 nan 8.360 nan 0.000 0.453 178 T N 0.494 115.073 114.554 0.043 0.000 2.867 178 T HA -0.035 4.315 4.350 0.000 0.000 0.268 178 T C 1.772 176.502 174.700 0.050 0.000 1.057 178 T CA 1.179 63.323 62.100 0.072 0.000 1.136 178 T CB -0.118 68.826 68.868 0.127 0.000 0.874 178 T HN 0.117 nan 8.240 nan 0.000 0.466 179 L N 0.018 121.234 121.223 -0.012 0.000 2.068 179 L HA 0.086 4.426 4.340 0.000 0.000 0.204 179 L C 2.040 178.891 176.870 -0.031 0.000 1.076 179 L CA 0.522 55.324 54.840 -0.063 0.000 0.753 179 L CB -0.465 41.505 42.059 -0.149 0.000 0.910 179 L HN 0.175 nan 8.230 nan 0.000 0.439 180 L N -0.204 121.011 121.223 -0.013 0.000 2.450 180 L HA -0.088 4.252 4.340 0.000 0.000 0.224 180 L C 1.124 178.000 176.870 0.011 0.000 1.149 180 L CA 1.146 55.988 54.840 0.002 0.000 0.816 180 L CB -0.949 41.123 42.059 0.022 0.000 0.932 180 L HN 0.242 nan 8.230 nan 0.000 0.449 181 D N -1.077 119.334 120.400 0.019 0.000 2.344 181 D HA 0.051 4.691 4.640 0.000 0.000 0.244 181 D C 1.149 177.465 176.300 0.026 0.000 1.134 181 D CA 0.616 54.632 54.000 0.028 0.000 0.930 181 D CB 1.792 42.616 40.800 0.040 0.000 1.175 181 D HN 0.097 nan 8.370 nan 0.000 0.437 182 G N 2.274 111.089 108.800 0.025 0.000 2.424 182 G HA2 -0.221 3.739 3.960 0.000 0.000 0.214 182 G HA3 -0.221 3.739 3.960 0.000 0.000 0.214 182 G C 1.062 175.981 174.900 0.032 0.000 1.202 182 G CA 0.544 45.658 45.100 0.023 0.000 0.793 182 G HN 0.609 nan 8.290 nan 0.000 0.534 183 D N 0.596 121.016 120.400 0.035 0.000 2.564 183 D HA -0.229 4.411 4.640 0.000 0.000 0.209 183 D C 1.593 177.925 176.300 0.054 0.000 1.075 183 D CA 1.228 55.252 54.000 0.039 0.000 0.922 183 D CB -0.727 40.097 40.800 0.039 0.000 1.186 183 D HN 0.320 nan 8.370 nan 0.000 0.487 184 I N 1.700 122.319 120.570 0.081 0.000 2.760 184 I HA -0.306 3.864 4.170 0.000 0.000 0.143 184 I C -0.465 175.731 176.117 0.131 0.000 0.888 184 I CA 0.601 61.986 61.300 0.142 0.000 2.757 184 I CB 0.287 38.390 38.000 0.172 0.000 0.578 184 I HN 0.133 nan 8.210 nan 0.000 0.352 185 E N 8.390 128.663 120.200 0.123 0.000 1.865 185 E HA 0.266 4.616 4.350 0.000 0.000 0.269 185 E C 0.018 176.713 176.600 0.159 0.000 1.177 185 E CA -0.411 56.037 56.400 0.080 0.000 0.932 185 E CB 0.457 30.156 29.700 -0.002 0.000 1.066 185 E HN 0.481 nan 8.360 nan 0.000 0.405 186 L N 0.000 121.304 121.223 0.134 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.916 54.840 0.127 0.000 0.813 186 L CB 0.000 42.091 42.059 0.053 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502