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 2f17_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEHAFTPLEP LLPTGNLKYC LVVLNQPLDA RFRHLWKKAL LRACADGGAN DATA SEQUENCE HLYDLTEGER ESFLPEFVSG DFDSIRPEVK EYYTKKGCDL ISTPDQDHTD DATA SEQUENCE FTKCLQVLQR KIEEKELQVD VIVTLGGLGG RFDQIMASVN TLFQATHITP DATA SEQUENCE VPIIIIQKDS LIYLLQPGKH RLHVDTGMEG SWCGLIPVGQ PCNQVTTTGL DATA SEQUENCE KWNLTNDVLG FGTLVSTSNT YDGSGLVTVE TDHPLLWTMA IKS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.053 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 E N -0.946 119.233 120.200 -0.035 0.000 2.433 2 E HA 0.440 4.789 4.350 -0.002 0.000 0.278 2 E C -1.242 175.383 176.600 0.043 0.000 0.976 2 E CA -0.877 55.495 56.400 -0.047 0.000 0.793 2 E CB 1.293 30.968 29.700 -0.042 0.000 1.311 2 E HN 0.293 nan 8.360 nan 0.000 0.460 3 H N 0.421 119.438 119.070 -0.087 0.000 2.638 3 H HA 0.589 5.144 4.556 -0.002 0.000 0.317 3 H C -1.325 174.057 175.328 0.090 0.000 1.006 3 H CA -0.985 55.070 56.048 0.012 0.000 1.222 3 H CB 0.907 30.690 29.762 0.034 0.000 1.419 3 H HN 0.642 nan 8.280 nan 0.000 0.489 4 A N 6.438 129.242 122.820 -0.028 0.000 2.350 4 A HA 0.312 4.630 4.320 -0.002 0.000 0.293 4 A C -1.235 176.294 177.584 -0.091 0.000 1.231 4 A CA -0.258 51.761 52.037 -0.030 0.000 0.883 4 A CB -0.456 18.608 19.000 0.106 0.000 1.133 4 A HN 0.664 nan 8.150 nan 0.000 0.533 5 F N 1.784 121.555 119.950 -0.299 0.000 2.576 5 F HA 0.586 5.112 4.527 -0.002 0.000 0.313 5 F C -0.066 175.660 175.800 -0.123 0.000 1.078 5 F CA -0.424 57.394 58.000 -0.302 0.000 0.921 5 F CB 2.324 41.055 39.000 -0.447 0.000 1.232 5 F HN 0.347 nan 8.300 nan 0.000 0.459 6 T N 6.313 120.301 114.554 -0.944 0.000 3.150 6 T HA 0.215 4.564 4.350 -0.002 0.000 0.383 6 T C -2.080 171.999 174.700 -1.034 0.000 1.313 6 T CA -1.049 60.634 62.100 -0.695 0.000 1.235 6 T CB 1.200 69.870 68.868 -0.330 0.000 1.088 6 T HN 0.341 nan 8.240 nan 0.000 0.556 7 P HA -0.131 nan 4.420 nan 0.000 0.210 7 P C 1.085 178.196 177.300 -0.315 0.000 1.151 7 P CA 1.225 63.969 63.100 -0.593 0.000 0.949 7 P CB 0.102 31.717 31.700 -0.142 0.000 0.786 8 L N -0.635 120.470 121.223 -0.196 0.000 2.713 8 L HA 0.000 4.339 4.340 -0.002 0.000 0.245 8 L C 2.204 178.984 176.870 -0.151 0.000 1.169 8 L CA 0.321 55.079 54.840 -0.137 0.000 0.962 8 L CB -0.926 41.076 42.059 -0.095 0.000 1.161 8 L HN 0.104 nan 8.230 nan 0.000 0.427 9 E N 1.526 121.603 120.200 -0.205 0.000 2.051 9 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 9 E C -0.604 175.918 176.600 -0.131 0.000 0.991 9 E CA 1.002 57.304 56.400 -0.163 0.000 0.799 9 E CB -0.360 29.228 29.700 -0.187 0.000 0.748 9 E HN 0.276 nan 8.360 nan 0.000 0.449 10 P HA -0.158 nan 4.420 nan 0.000 0.220 10 P C 0.756 177.974 177.300 -0.136 0.000 1.144 10 P CA 1.108 64.017 63.100 -0.318 0.000 0.800 10 P CB -0.014 31.322 31.700 -0.607 0.000 0.772 11 L N -2.319 118.865 121.223 -0.065 0.000 2.552 11 L HA 0.015 4.354 4.340 -0.002 0.000 0.227 11 L C 1.037 177.946 176.870 0.064 0.000 1.146 11 L CA -0.016 54.844 54.840 0.032 0.000 0.858 11 L CB -0.505 41.547 42.059 -0.011 0.000 0.969 11 L HN 0.003 nan 8.230 nan 0.000 0.451 12 L N 2.200 123.451 121.223 0.046 0.000 2.367 12 L HA 0.112 4.451 4.340 -0.002 0.000 0.275 12 L C -0.780 176.159 176.870 0.115 0.000 1.129 12 L CA -1.271 53.587 54.840 0.030 0.000 0.839 12 L CB 0.850 42.907 42.059 -0.004 0.000 1.133 12 L HN -0.133 nan 8.230 nan 0.000 0.453 13 P HA -0.077 nan 4.420 nan 0.000 0.222 13 P C 0.478 177.827 177.300 0.083 0.000 1.147 13 P CA 0.777 63.819 63.100 -0.098 0.000 0.790 13 P CB -0.102 31.482 31.700 -0.192 0.000 0.780 14 T N -3.324 111.261 114.554 0.051 0.000 2.943 14 T HA 0.669 5.018 4.350 -0.002 0.000 0.284 14 T C 0.220 174.953 174.700 0.054 0.000 1.015 14 T CA -0.123 62.005 62.100 0.046 0.000 1.042 14 T CB 1.782 70.656 68.868 0.010 0.000 1.055 14 T HN 0.291 nan 8.240 nan 0.000 0.500 15 G N 1.042 109.868 108.800 0.044 0.000 2.375 15 G HA2 0.040 3.999 3.960 -0.002 0.000 0.663 15 G HA3 0.040 3.999 3.960 -0.002 0.000 0.663 15 G C -0.496 174.432 174.900 0.048 0.000 1.391 15 G CA -0.715 44.409 45.100 0.039 0.000 0.949 15 G HN 0.750 nan 8.290 nan 0.000 0.646 16 N N -0.829 117.893 118.700 0.037 0.000 2.205 16 N HA 0.219 4.958 4.740 -0.002 0.000 0.201 16 N C 0.708 176.249 175.510 0.052 0.000 1.128 16 N CA -0.467 52.602 53.050 0.033 0.000 0.867 16 N CB 0.486 38.983 38.487 0.017 0.000 0.996 16 N HN 0.557 nan 8.380 nan 0.000 0.503 17 L N 2.150 123.425 121.223 0.086 0.000 2.706 17 L HA -0.092 4.247 4.340 -0.002 0.000 0.282 17 L C -0.178 176.802 176.870 0.183 0.000 1.219 17 L CA 0.675 55.599 54.840 0.140 0.000 0.935 17 L CB 0.104 42.259 42.059 0.161 0.000 1.204 17 L HN 0.053 nan 8.230 nan 0.000 0.491 18 K N 7.055 127.528 120.400 0.122 0.000 2.267 18 K HA 0.404 4.723 4.320 -0.002 0.000 0.282 18 K C -1.196 175.478 176.600 0.123 0.000 1.078 18 K CA -0.363 55.947 56.287 0.037 0.000 0.903 18 K CB 0.679 33.186 32.500 0.012 0.000 1.111 18 K HN 0.610 nan 8.250 nan 0.000 0.475 19 Y N -1.389 118.907 120.300 -0.007 0.000 2.588 19 Y HA 0.562 5.110 4.550 -0.002 0.000 0.343 19 Y C -0.874 175.016 175.900 -0.016 0.000 1.065 19 Y CA -1.411 56.694 58.100 0.007 0.000 1.038 19 Y CB 0.738 39.209 38.460 0.017 0.000 1.297 19 Y HN 0.353 nan 8.280 nan 0.000 0.467 20 C N 2.249 121.648 119.300 0.166 0.000 2.397 20 C HA 0.759 5.218 4.460 -0.002 0.000 0.343 20 C C -0.562 174.544 174.990 0.194 0.000 1.188 20 C CA -0.594 58.466 59.018 0.069 0.000 1.992 20 C CB 1.258 29.049 27.740 0.083 0.000 2.358 20 C HN 0.806 nan 8.230 nan 0.000 0.518 21 L N 2.475 123.742 121.223 0.074 0.000 2.362 21 L HA 0.778 5.117 4.340 -0.002 0.000 0.275 21 L C -0.856 176.053 176.870 0.064 0.000 0.998 21 L CA 0.034 54.944 54.840 0.116 0.000 0.820 21 L CB 1.598 43.711 42.059 0.089 0.000 1.270 21 L HN 0.518 nan 8.230 nan 0.000 0.415 22 V N 5.598 125.578 119.914 0.110 0.000 2.444 22 V HA 0.474 4.593 4.120 -0.002 0.000 0.294 22 V C -0.517 175.622 176.094 0.075 0.000 1.022 22 V CA -0.746 61.605 62.300 0.084 0.000 0.850 22 V CB 1.868 33.782 31.823 0.152 0.000 0.992 22 V HN 0.478 nan 8.190 nan 0.000 0.426 23 V N 6.778 126.739 119.914 0.079 0.000 2.350 23 V HA 0.434 4.553 4.120 -0.002 0.000 0.276 23 V C 0.207 176.310 176.094 0.016 0.000 1.028 23 V CA -0.263 62.086 62.300 0.082 0.000 0.860 23 V CB 1.206 33.124 31.823 0.159 0.000 0.990 23 V HN 0.625 nan 8.190 nan 0.000 0.453 24 L N 3.017 124.212 121.223 -0.047 0.000 2.472 24 L HA 0.485 4.824 4.340 -0.002 0.000 0.256 24 L C 0.784 177.652 176.870 -0.002 0.000 1.111 24 L CA -0.790 54.008 54.840 -0.070 0.000 0.800 24 L CB 0.546 42.484 42.059 -0.201 0.000 1.286 24 L HN 0.540 nan 8.230 nan 0.000 0.479 25 N N 1.527 120.249 118.700 0.037 0.000 2.971 25 N HA 0.056 4.795 4.740 -0.002 0.000 0.294 25 N C -1.117 174.402 175.510 0.016 0.000 1.210 25 N CA 0.209 53.343 53.050 0.141 0.000 1.157 25 N CB -0.057 38.518 38.487 0.147 0.000 1.450 25 N HN 0.353 nan 8.380 nan 0.000 0.527 26 Q N 0.896 120.534 119.800 -0.270 0.000 2.482 26 Q HA 0.426 4.765 4.340 -0.002 0.000 0.286 26 Q C -2.747 172.755 176.000 -0.830 0.000 1.007 26 Q CA -1.778 53.746 55.803 -0.465 0.000 0.801 26 Q CB 1.589 30.200 28.738 -0.211 0.000 1.455 26 Q HN 0.264 nan 8.270 nan 0.000 0.398 27 P HA 0.031 nan 4.420 nan 0.000 0.264 27 P C -0.447 176.692 177.300 -0.268 0.000 1.193 27 P CA -0.181 62.655 63.100 -0.439 0.000 0.763 27 P CB 0.428 32.009 31.700 -0.199 0.000 0.810 28 L N 4.270 125.353 121.223 -0.234 0.000 2.367 28 L HA 0.144 4.483 4.340 -0.002 0.000 0.275 28 L C 0.809 177.635 176.870 -0.074 0.000 1.129 28 L CA 0.570 55.303 54.840 -0.179 0.000 0.839 28 L CB -0.206 41.623 42.059 -0.384 0.000 1.133 28 L HN 0.350 nan 8.230 nan 0.000 0.453 29 D N 2.063 122.469 120.400 0.010 0.000 2.313 29 D HA 0.175 4.814 4.640 -0.002 0.000 0.247 29 D C 0.915 177.281 176.300 0.110 0.000 1.094 29 D CA -0.074 53.955 54.000 0.047 0.000 0.925 29 D CB 1.474 42.309 40.800 0.058 0.000 1.188 29 D HN 0.598 nan 8.370 nan 0.000 0.430 30 A N 2.629 125.502 122.820 0.089 0.000 1.958 30 A HA -0.282 4.036 4.320 -0.002 0.000 0.221 30 A C 1.945 179.628 177.584 0.166 0.000 1.178 30 A CA 1.938 54.043 52.037 0.114 0.000 0.642 30 A CB -0.616 18.425 19.000 0.070 0.000 0.816 30 A HN 0.733 nan 8.150 nan 0.000 0.453 31 R N -1.371 119.220 120.500 0.151 0.000 2.261 31 R HA -0.174 4.165 4.340 -0.002 0.000 0.236 31 R C 1.818 178.247 176.300 0.214 0.000 1.141 31 R CA 1.577 57.775 56.100 0.163 0.000 1.001 31 R CB -1.055 29.322 30.300 0.129 0.000 0.866 31 R HN 0.474 nan 8.270 nan 0.000 0.468 32 F N 2.427 122.447 119.950 0.116 0.000 2.045 32 F HA -0.291 4.235 4.527 -0.002 0.000 0.297 32 F C 2.587 178.533 175.800 0.243 0.000 1.114 32 F CA 2.015 60.106 58.000 0.153 0.000 1.207 32 F CB -0.392 38.655 39.000 0.077 0.000 0.964 32 F HN -0.067 nan 8.300 nan 0.000 0.486 33 R N -0.972 119.420 120.500 -0.179 0.000 2.097 33 R HA -0.303 4.036 4.340 -0.002 0.000 0.236 33 R C 2.458 178.774 176.300 0.026 0.000 1.135 33 R CA 2.170 58.184 56.100 -0.143 0.000 0.934 33 R CB -0.944 29.434 30.300 0.131 0.000 0.846 33 R HN 0.589 nan 8.270 nan 0.000 0.431 34 H N 0.228 119.313 119.070 0.025 0.000 2.352 34 H HA -0.082 4.472 4.556 -0.002 0.000 0.299 34 H C 1.971 177.357 175.328 0.097 0.000 1.097 34 H CA 2.023 58.108 56.048 0.061 0.000 1.311 34 H CB -0.301 29.494 29.762 0.054 0.000 1.377 34 H HN 0.189 nan 8.280 nan 0.000 0.504 35 L N -0.821 120.377 121.223 -0.043 0.000 2.083 35 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 35 L C 2.581 179.506 176.870 0.093 0.000 1.083 35 L CA 1.167 56.013 54.840 0.010 0.000 0.752 35 L CB -0.558 41.554 42.059 0.088 0.000 0.899 35 L HN 0.505 nan 8.230 nan 0.000 0.433 36 W N 1.748 122.926 121.300 -0.203 0.000 2.379 36 W HA -0.236 4.423 4.660 -0.002 0.000 0.307 36 W C 2.465 178.884 176.519 -0.166 0.000 1.200 36 W CA 1.804 59.033 57.345 -0.192 0.000 1.297 36 W CB -0.235 29.011 29.460 -0.356 0.000 1.140 36 W HN 0.152 nan 8.180 nan 0.000 0.507 37 K N 0.816 121.308 120.400 0.154 0.000 2.059 37 K HA -0.230 4.089 4.320 -0.002 0.000 0.212 37 K C 1.806 178.349 176.600 -0.094 0.000 1.050 37 K CA 2.260 58.578 56.287 0.051 0.000 0.927 37 K CB -0.271 32.259 32.500 0.050 0.000 0.714 37 K HN 0.072 nan 8.250 nan 0.000 0.447 38 K N -0.175 120.132 120.400 -0.155 0.000 2.374 38 K HA 0.177 4.496 4.320 -0.002 0.000 0.196 38 K C 0.099 176.392 176.600 -0.511 0.000 1.023 38 K CA -0.038 56.117 56.287 -0.222 0.000 1.103 38 K CB 0.880 33.308 32.500 -0.120 0.000 0.848 38 K HN 0.108 nan 8.250 nan 0.000 0.528 39 A N 1.487 123.957 122.820 -0.584 0.000 2.462 39 A HA 0.086 4.405 4.320 -0.002 0.000 0.243 39 A C 1.051 178.296 177.584 -0.565 0.000 1.076 39 A CA -0.244 51.286 52.037 -0.845 0.000 0.773 39 A CB 0.309 18.992 19.000 -0.527 0.000 1.010 39 A HN 0.338 nan 8.150 nan 0.000 0.493 40 L N 1.421 122.341 121.223 -0.505 0.000 2.240 40 L HA 0.313 4.652 4.340 -0.002 0.000 0.211 40 L C 0.246 176.981 176.870 -0.225 0.000 1.106 40 L CA 0.878 55.543 54.840 -0.291 0.000 0.793 40 L CB -0.042 41.892 42.059 -0.208 0.000 0.927 40 L HN 0.694 nan 8.230 nan 0.000 0.446 41 L N -0.419 120.659 121.223 -0.242 0.000 2.549 41 L HA 0.406 4.745 4.340 -0.002 0.000 0.259 41 L C -1.508 175.212 176.870 -0.250 0.000 0.934 41 L CA -0.816 53.916 54.840 -0.180 0.000 0.865 41 L CB 1.747 43.783 42.059 -0.039 0.000 1.352 41 L HN -0.069 nan 8.230 nan 0.000 0.410 42 R N 3.154 123.441 120.500 -0.355 0.000 2.711 42 R HA 0.953 5.292 4.340 -0.002 0.000 0.284 42 R C -1.029 175.031 176.300 -0.399 0.000 0.968 42 R CA -0.230 55.591 56.100 -0.465 0.000 0.924 42 R CB 2.103 31.757 30.300 -1.078 0.000 1.162 42 R HN 0.710 nan 8.270 nan 0.000 0.465 43 A N 0.714 123.300 122.820 -0.389 0.000 2.602 43 A HA 0.776 5.095 4.320 -0.002 0.000 0.290 43 A C -1.356 176.038 177.584 -0.316 0.000 1.114 43 A CA -0.691 50.927 52.037 -0.699 0.000 0.683 43 A CB 1.287 19.445 19.000 -1.403 0.000 1.281 43 A HN 0.702 nan 8.150 nan 0.000 0.416 44 C N 0.392 119.509 119.300 -0.304 0.000 2.698 44 C HA 0.828 5.287 4.460 -0.002 0.000 0.309 44 C C 0.459 175.449 174.990 -0.000 0.000 1.186 44 C CA -0.329 58.641 59.018 -0.081 0.000 1.474 44 C CB 1.122 28.826 27.740 -0.060 0.000 2.020 44 C HN 1.288 nan 8.230 nan 0.000 0.474 45 A N 2.572 125.432 122.820 0.067 0.000 2.253 45 A HA 0.558 4.877 4.320 -0.002 0.000 0.316 45 A C 0.574 178.237 177.584 0.133 0.000 1.327 45 A CA 0.311 52.428 52.037 0.133 0.000 0.917 45 A CB 0.079 19.173 19.000 0.157 0.000 1.162 45 A HN 1.097 nan 8.150 nan 0.000 0.535 46 D N 2.807 123.314 120.400 0.178 0.000 4.056 46 D HA -0.312 4.327 4.640 -0.002 0.000 0.169 46 D C 1.729 178.103 176.300 0.124 0.000 0.744 46 D CA 3.137 57.252 54.000 0.192 0.000 1.006 46 D CB -1.180 39.722 40.800 0.171 0.000 0.448 46 D HN 0.819 nan 8.370 nan 0.000 0.412 47 G N -0.031 108.832 108.800 0.106 0.000 2.517 47 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.222 47 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.222 47 G C 1.581 176.539 174.900 0.096 0.000 1.109 47 G CA 1.999 47.143 45.100 0.073 0.000 0.746 47 G HN 0.718 nan 8.290 nan 0.000 0.576 48 G N 1.122 109.996 108.800 0.122 0.000 2.507 48 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.221 48 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.221 48 G C 1.988 176.942 174.900 0.089 0.000 1.119 48 G CA 1.501 46.677 45.100 0.127 0.000 0.751 48 G HN 0.704 nan 8.290 nan 0.000 0.574 49 A N 1.146 123.992 122.820 0.044 0.000 1.933 49 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 49 A C 2.307 179.951 177.584 0.101 0.000 1.175 49 A CA 1.802 53.852 52.037 0.023 0.000 0.628 49 A CB -0.364 18.619 19.000 -0.028 0.000 0.814 49 A HN 0.377 nan 8.150 nan 0.000 0.444 50 N N -0.155 118.551 118.700 0.009 0.000 2.084 50 N HA -0.164 4.575 4.740 -0.002 0.000 0.190 50 N C 1.511 176.978 175.510 -0.072 0.000 1.030 50 N CA 1.910 54.923 53.050 -0.062 0.000 0.849 50 N CB -0.735 37.625 38.487 -0.211 0.000 1.012 50 N HN 0.761 nan 8.380 nan 0.000 0.423 51 H N 0.112 119.185 119.070 0.005 0.000 2.423 51 H HA -0.011 4.544 4.556 -0.002 0.000 0.297 51 H C 1.939 177.183 175.328 -0.140 0.000 1.075 51 H CA 0.720 56.728 56.048 -0.067 0.000 1.342 51 H CB -0.020 29.685 29.762 -0.096 0.000 1.395 51 H HN 0.061 nan 8.280 nan 0.000 0.530 52 L N -0.236 120.988 121.223 0.002 0.000 2.027 52 L HA -0.161 4.178 4.340 -0.002 0.000 0.206 52 L C 2.085 178.934 176.870 -0.035 0.000 1.074 52 L CA 1.544 56.315 54.840 -0.116 0.000 0.745 52 L CB -0.850 41.220 42.059 0.018 0.000 0.898 52 L HN 0.215 nan 8.230 nan 0.000 0.433 53 Y N 0.792 121.096 120.300 0.006 0.000 2.097 53 Y HA -0.292 4.257 4.550 -0.002 0.000 0.282 53 Y C 2.253 178.061 175.900 -0.154 0.000 1.152 53 Y CA 2.352 60.429 58.100 -0.038 0.000 1.136 53 Y CB -0.415 38.056 38.460 0.018 0.000 0.975 53 Y HN 0.352 nan 8.280 nan 0.000 0.498 54 D N -0.169 120.219 120.400 -0.021 0.000 2.310 54 D HA -0.125 4.514 4.640 -0.002 0.000 0.212 54 D C 1.991 178.179 176.300 -0.187 0.000 0.965 54 D CA 1.020 54.946 54.000 -0.123 0.000 0.879 54 D CB -0.091 40.689 40.800 -0.033 0.000 0.921 54 D HN 0.394 nan 8.370 nan 0.000 0.510 55 L N 0.656 121.749 121.223 -0.217 0.000 2.202 55 L HA -0.003 4.335 4.340 -0.002 0.000 0.205 55 L C 1.966 178.639 176.870 -0.329 0.000 1.083 55 L CA 1.308 55.987 54.840 -0.270 0.000 0.790 55 L CB -0.455 41.383 42.059 -0.370 0.000 0.942 55 L HN -0.056 nan 8.230 nan 0.000 0.452 56 T N -2.732 111.589 114.554 -0.390 0.000 3.235 56 T HA 0.067 4.416 4.350 -0.002 0.000 0.251 56 T C 0.711 175.216 174.700 -0.324 0.000 1.060 56 T CA -0.447 61.407 62.100 -0.411 0.000 0.949 56 T CB -0.623 67.968 68.868 -0.462 0.000 1.020 56 T HN 0.308 nan 8.240 nan 0.000 0.564 57 E N 1.169 121.153 120.200 -0.360 0.000 2.452 57 E HA 0.237 4.586 4.350 -0.002 0.000 0.261 57 E C 1.336 177.800 176.600 -0.227 0.000 0.987 57 E CA 1.344 57.520 56.400 -0.374 0.000 0.926 57 E CB -0.000 29.492 29.700 -0.345 0.000 0.934 57 E HN 0.601 nan 8.360 nan 0.000 0.452 58 G N 4.075 112.757 108.800 -0.196 0.000 2.217 58 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.246 58 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.246 58 G C 0.376 175.248 174.900 -0.046 0.000 0.990 58 G CA 0.535 45.573 45.100 -0.103 0.000 0.627 58 G HN 0.637 nan 8.290 nan 0.000 0.522 59 E N -0.610 119.569 120.200 -0.035 0.000 3.083 59 E HA 0.318 4.667 4.350 -0.002 0.000 0.168 59 E C 1.297 177.991 176.600 0.156 0.000 0.934 59 E CA -0.457 55.988 56.400 0.075 0.000 1.361 59 E CB -0.139 29.646 29.700 0.142 0.000 1.032 59 E HN 0.302 nan 8.360 nan 0.000 0.447 60 R N 1.206 121.727 120.500 0.036 0.000 2.200 60 R HA -0.101 4.238 4.340 -0.002 0.000 0.234 60 R C 1.322 177.791 176.300 0.282 0.000 1.127 60 R CA 1.663 57.814 56.100 0.085 0.000 0.989 60 R CB -0.063 30.070 30.300 -0.279 0.000 0.869 60 R HN 0.351 nan 8.270 nan 0.000 0.459 61 E N -0.173 120.167 120.200 0.233 0.000 2.418 61 E HA -0.038 4.311 4.350 -0.002 0.000 0.197 61 E C 1.203 177.886 176.600 0.139 0.000 1.026 61 E CA 0.626 57.151 56.400 0.209 0.000 0.862 61 E CB 0.277 30.064 29.700 0.145 0.000 0.799 61 E HN 0.204 nan 8.360 nan 0.000 0.518 62 S N -0.004 115.746 115.700 0.082 0.000 2.524 62 S HA 0.095 4.564 4.470 -0.002 0.000 0.216 62 S C 0.199 174.509 174.600 -0.484 0.000 0.987 62 S CA 0.173 58.265 58.200 -0.180 0.000 0.909 62 S CB 0.223 63.253 63.200 -0.283 0.000 0.781 62 S HN 0.124 nan 8.310 nan 0.000 0.521 63 F N 1.697 121.655 119.950 0.014 0.000 2.542 63 F HA 0.450 4.976 4.527 -0.002 0.000 0.323 63 F C -0.548 175.400 175.800 0.246 0.000 1.411 63 F CA -0.556 57.311 58.000 -0.221 0.000 1.124 63 F CB 0.336 38.962 39.000 -0.624 0.000 1.331 63 F HN -0.095 nan 8.300 nan 0.000 0.560 64 L N 3.172 124.782 121.223 0.644 0.000 2.265 64 L HA 0.479 4.818 4.340 -0.002 0.000 0.289 64 L C -2.239 175.002 176.870 0.618 0.000 1.033 64 L CA -1.964 53.262 54.840 0.643 0.000 0.814 64 L CB 1.164 43.484 42.059 0.435 0.000 1.203 64 L HN 0.058 nan 8.230 nan 0.000 0.423 65 P HA -0.009 nan 4.420 nan 0.000 0.269 65 P C 0.211 177.579 177.300 0.114 0.000 1.217 65 P CA -0.150 63.080 63.100 0.217 0.000 0.783 65 P CB 0.600 32.285 31.700 -0.025 0.000 0.898 66 E N 1.204 121.411 120.200 0.011 0.000 2.385 66 E HA 0.106 4.455 4.350 -0.002 0.000 0.194 66 E C 0.291 177.044 176.600 0.256 0.000 1.013 66 E CA 0.634 57.100 56.400 0.110 0.000 0.866 66 E CB -0.142 29.608 29.700 0.082 0.000 0.832 66 E HN 0.569 nan 8.360 nan 0.000 0.500 67 F N -2.189 117.785 119.950 0.040 0.000 2.714 67 F HA 0.387 4.913 4.527 -0.002 0.000 0.313 67 F C -1.946 173.885 175.800 0.051 0.000 1.104 67 F CA -1.309 56.721 58.000 0.051 0.000 1.005 67 F CB 0.884 39.916 39.000 0.052 0.000 1.268 67 F HN -0.335 nan 8.300 nan 0.000 0.449 68 V N 3.438 123.457 119.914 0.176 0.000 2.376 68 V HA 0.666 4.785 4.120 -0.002 0.000 0.287 68 V C -0.354 175.959 176.094 0.365 0.000 1.015 68 V CA -0.119 62.237 62.300 0.094 0.000 0.834 68 V CB 1.312 33.130 31.823 -0.009 0.000 1.001 68 V HN 1.046 nan 8.190 nan 0.000 0.428 69 S N 3.360 119.301 115.700 0.402 0.000 2.621 69 S HA 1.030 5.499 4.470 -0.002 0.000 0.302 69 S C 0.103 174.900 174.600 0.329 0.000 1.093 69 S CA 0.132 58.585 58.200 0.421 0.000 1.017 69 S CB 2.400 65.859 63.200 0.431 0.000 1.077 69 S HN 1.530 nan 8.310 nan 0.000 0.517 70 G N 0.779 109.679 108.800 0.167 0.000 2.491 70 G HA2 0.335 4.294 3.960 -0.002 0.000 0.183 70 G HA3 0.335 4.294 3.960 -0.002 0.000 0.183 70 G C -1.428 173.245 174.900 -0.379 0.000 1.221 70 G CA 0.175 45.306 45.100 0.051 0.000 0.996 70 G HN 1.099 nan 8.290 nan 0.000 0.474 71 D N -1.537 118.699 120.400 -0.273 0.000 2.704 71 D HA 0.166 4.805 4.640 -0.002 0.000 0.291 71 D C 0.807 177.090 176.300 -0.028 0.000 1.610 71 D CA 0.074 53.850 54.000 -0.372 0.000 0.807 71 D CB -1.094 39.609 40.800 -0.162 0.000 1.233 71 D HN 0.821 nan 8.370 nan 0.000 0.445 72 F N 0.207 120.185 119.950 0.047 0.000 3.109 72 F HA -0.263 4.263 4.527 -0.002 0.000 0.278 72 F C 0.812 176.628 175.800 0.027 0.000 0.890 72 F CA 0.702 58.724 58.000 0.037 0.000 0.972 72 F CB -0.919 38.104 39.000 0.038 0.000 1.070 72 F HN 0.203 nan 8.300 nan 0.000 0.578 73 D N -0.187 120.326 120.400 0.189 0.000 2.368 73 D HA 0.140 4.779 4.640 -0.002 0.000 0.218 73 D C 1.213 177.564 176.300 0.086 0.000 1.112 73 D CA 0.554 54.620 54.000 0.111 0.000 0.834 73 D CB 0.416 41.260 40.800 0.073 0.000 0.953 73 D HN 0.307 nan 8.370 nan 0.000 0.505 74 S N -0.866 114.894 115.700 0.100 0.000 2.882 74 S HA 0.254 4.723 4.470 -0.002 0.000 0.258 74 S C 0.865 175.486 174.600 0.036 0.000 1.081 74 S CA -0.353 57.885 58.200 0.063 0.000 0.886 74 S CB 1.210 64.454 63.200 0.073 0.000 0.855 74 S HN 0.159 nan 8.310 nan 0.000 0.467 75 I N 4.017 124.624 120.570 0.061 0.000 2.664 75 I HA 0.047 4.216 4.170 -0.002 0.000 0.284 75 I C 0.405 176.499 176.117 -0.037 0.000 1.154 75 I CA 0.223 61.524 61.300 0.001 0.000 1.402 75 I CB 0.168 38.157 38.000 -0.018 0.000 1.395 75 I HN 0.040 nan 8.210 nan 0.000 0.545 76 R N 7.462 127.916 120.500 -0.077 0.000 2.537 76 R HA 0.085 4.424 4.340 -0.002 0.000 0.280 76 R C -1.520 174.714 176.300 -0.110 0.000 1.058 76 R CA -1.302 54.746 56.100 -0.085 0.000 1.057 76 R CB 0.093 30.331 30.300 -0.103 0.000 0.973 76 R HN 0.356 nan 8.270 nan 0.000 0.438 77 P HA -0.298 nan 4.420 nan 0.000 0.217 77 P C 1.048 178.288 177.300 -0.100 0.000 1.158 77 P CA 1.513 64.568 63.100 -0.074 0.000 0.887 77 P CB 0.142 31.817 31.700 -0.042 0.000 0.792 78 E N -0.483 119.648 120.200 -0.115 0.000 2.085 78 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 78 E C 1.974 178.411 176.600 -0.271 0.000 0.994 78 E CA 1.415 57.737 56.400 -0.129 0.000 0.801 78 E CB -1.565 28.078 29.700 -0.094 0.000 0.743 78 E HN 0.128 nan 8.360 nan 0.000 0.453 79 V N 1.904 121.548 119.914 -0.450 0.000 2.358 79 V HA -0.217 3.901 4.120 -0.002 0.000 0.246 79 V C 2.709 178.700 176.094 -0.171 0.000 1.047 79 V CA 2.067 63.978 62.300 -0.649 0.000 1.035 79 V CB -0.681 30.821 31.823 -0.536 0.000 0.658 79 V HN 0.244 nan 8.190 nan 0.000 0.452 80 K N -0.070 120.254 120.400 -0.127 0.000 2.057 80 K HA -0.221 4.098 4.320 -0.002 0.000 0.207 80 K C 2.188 178.757 176.600 -0.052 0.000 1.049 80 K CA 1.734 57.962 56.287 -0.098 0.000 0.931 80 K CB -0.094 32.293 32.500 -0.189 0.000 0.714 80 K HN 0.525 nan 8.250 nan 0.000 0.440 81 E N -0.375 119.788 120.200 -0.062 0.000 2.007 81 E HA -0.236 4.113 4.350 -0.002 0.000 0.194 81 E C 1.880 178.460 176.600 -0.034 0.000 0.999 81 E CA 1.560 57.937 56.400 -0.039 0.000 0.811 81 E CB -0.378 29.306 29.700 -0.028 0.000 0.762 81 E HN 0.323 nan 8.360 nan 0.000 0.450 82 Y N 0.695 120.913 120.300 -0.137 0.000 1.997 82 Y HA -0.381 4.168 4.550 -0.002 0.000 0.265 82 Y C 2.120 177.923 175.900 -0.161 0.000 1.193 82 Y CA 2.340 60.343 58.100 -0.162 0.000 1.106 82 Y CB -0.882 37.444 38.460 -0.223 0.000 0.940 82 Y HN 0.184 nan 8.280 nan 0.000 0.494 83 Y N -0.796 119.543 120.300 0.064 0.000 2.274 83 Y HA -0.239 4.310 4.550 -0.002 0.000 0.290 83 Y C 2.580 178.447 175.900 -0.056 0.000 1.145 83 Y CA 1.574 59.688 58.100 0.023 0.000 1.203 83 Y CB -0.524 38.009 38.460 0.122 0.000 0.984 83 Y HN 0.138 nan 8.280 nan 0.000 0.533 84 T N -0.466 114.122 114.554 0.055 0.000 2.904 84 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 84 T C 1.814 176.494 174.700 -0.032 0.000 1.059 84 T CA 1.141 63.252 62.100 0.018 0.000 1.137 84 T CB -0.088 68.776 68.868 -0.007 0.000 0.879 84 T HN 0.239 nan 8.240 nan 0.000 0.467 85 K N 0.884 121.220 120.400 -0.105 0.000 2.103 85 K HA -0.036 4.283 4.320 -0.002 0.000 0.204 85 K C 1.630 178.139 176.600 -0.151 0.000 1.052 85 K CA 0.855 57.062 56.287 -0.133 0.000 0.945 85 K CB 0.169 32.560 32.500 -0.181 0.000 0.722 85 K HN -0.011 nan 8.250 nan 0.000 0.443 86 K N -0.653 119.613 120.400 -0.224 0.000 2.487 86 K HA 0.075 4.394 4.320 -0.002 0.000 0.192 86 K C 1.017 177.605 176.600 -0.020 0.000 1.027 86 K CA 0.890 57.082 56.287 -0.159 0.000 1.054 86 K CB 0.759 33.108 32.500 -0.252 0.000 0.824 86 K HN 0.470 nan 8.250 nan 0.000 0.510 87 G N 0.696 109.500 108.800 0.006 0.000 2.179 87 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.220 87 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.220 87 G C 0.343 175.297 174.900 0.090 0.000 0.990 87 G CA -0.149 44.978 45.100 0.046 0.000 0.646 87 G HN 0.269 nan 8.290 nan 0.000 0.517 88 C N 1.586 120.966 119.300 0.133 0.000 2.642 88 C HA 0.427 4.886 4.460 -0.002 0.000 0.420 88 C C 0.799 175.876 174.990 0.145 0.000 1.349 88 C CA -0.015 59.105 59.018 0.170 0.000 1.821 88 C CB 0.550 28.437 27.740 0.245 0.000 2.637 88 C HN 0.512 nan 8.230 nan 0.000 0.605 89 D N 2.786 123.287 120.400 0.168 0.000 2.336 89 D HA 0.196 4.835 4.640 -0.002 0.000 0.249 89 D C -0.519 175.907 176.300 0.210 0.000 1.213 89 D CA -0.140 53.962 54.000 0.170 0.000 0.870 89 D CB 0.352 41.256 40.800 0.174 0.000 1.076 89 D HN 0.251 nan 8.370 nan 0.000 0.483 90 L N 6.038 127.363 121.223 0.169 0.000 2.255 90 L HA 0.384 4.723 4.340 -0.002 0.000 0.289 90 L C -0.150 176.922 176.870 0.336 0.000 1.046 90 L CA -0.396 54.569 54.840 0.208 0.000 0.816 90 L CB 0.569 42.645 42.059 0.029 0.000 1.197 90 L HN 0.460 nan 8.230 nan 0.000 0.427 91 I N 2.379 123.202 120.570 0.421 0.000 2.339 91 I HA 0.184 4.353 4.170 -0.002 0.000 0.290 91 I C 0.614 176.874 176.117 0.238 0.000 0.994 91 I CA -0.312 61.164 61.300 0.294 0.000 1.191 91 I CB 1.876 39.971 38.000 0.158 0.000 1.343 91 I HN 0.498 nan 8.210 nan 0.000 0.458 92 S N 4.174 119.898 115.700 0.040 0.000 2.523 92 S HA 0.382 4.851 4.470 -0.002 0.000 0.275 92 S C 0.218 174.669 174.600 -0.248 0.000 1.281 92 S CA -0.356 57.599 58.200 -0.408 0.000 1.050 92 S CB 0.325 63.372 63.200 -0.255 0.000 0.937 92 S HN 0.720 nan 8.310 nan 0.000 0.492 93 T N 3.687 118.055 114.554 -0.309 0.000 3.418 93 T HA 0.419 4.767 4.350 -0.002 0.000 0.315 93 T C -2.465 172.159 174.700 -0.127 0.000 1.447 93 T CA -1.291 60.723 62.100 -0.143 0.000 1.641 93 T CB 1.075 69.903 68.868 -0.067 0.000 0.904 93 T HN 0.286 nan 8.240 nan 0.000 0.640 94 P HA -0.077 nan 4.420 nan 0.000 0.219 94 P C 0.559 177.842 177.300 -0.029 0.000 1.146 94 P CA 0.801 63.855 63.100 -0.076 0.000 0.808 94 P CB -0.071 31.593 31.700 -0.061 0.000 0.779 95 D N 0.442 120.839 120.400 -0.005 0.000 3.167 95 D HA -0.145 4.494 4.640 -0.002 0.000 0.232 95 D C 0.699 177.017 176.300 0.029 0.000 1.231 95 D CA 0.700 54.721 54.000 0.037 0.000 0.845 95 D CB 0.180 41.037 40.800 0.096 0.000 1.157 95 D HN 0.037 nan 8.370 nan 0.000 0.576 96 Q N 2.468 122.270 119.800 0.002 0.000 2.247 96 Q HA 0.044 4.383 4.340 -0.002 0.000 0.205 96 Q C 0.055 176.021 176.000 -0.057 0.000 0.896 96 Q CA 0.170 55.963 55.803 -0.016 0.000 0.950 96 Q CB 0.621 29.348 28.738 -0.017 0.000 1.054 96 Q HN 0.502 nan 8.270 nan 0.000 0.482 97 D N -0.889 119.451 120.400 -0.101 0.000 2.407 97 D HA 0.063 4.702 4.640 -0.002 0.000 0.208 97 D C -0.108 175.857 176.300 -0.558 0.000 1.083 97 D CA 0.323 54.149 54.000 -0.289 0.000 0.844 97 D CB 0.684 41.289 40.800 -0.325 0.000 0.967 97 D HN 0.164 nan 8.370 nan 0.000 0.506 98 H N -0.307 118.758 119.070 -0.008 0.000 2.806 98 H HA 0.242 4.797 4.556 -0.002 0.000 0.367 98 H C 0.333 175.668 175.328 0.013 0.000 1.136 98 H CA -0.470 55.576 56.048 -0.003 0.000 1.178 98 H CB 1.711 31.467 29.762 -0.011 0.000 1.718 98 H HN -0.099 nan 8.280 nan 0.000 0.540 99 T N -0.913 113.727 114.554 0.143 0.000 2.802 99 T HA -0.010 4.339 4.350 -0.002 0.000 0.305 99 T C 0.911 175.699 174.700 0.146 0.000 1.053 99 T CA -0.443 61.734 62.100 0.129 0.000 1.058 99 T CB 0.793 69.753 68.868 0.152 0.000 0.988 99 T HN 0.395 nan 8.240 nan 0.000 0.539 100 D N -0.363 120.126 120.400 0.148 0.000 2.310 100 D HA -0.018 4.620 4.640 -0.002 0.000 0.212 100 D C 1.322 177.766 176.300 0.240 0.000 0.965 100 D CA 0.688 54.781 54.000 0.155 0.000 0.879 100 D CB -0.237 40.645 40.800 0.136 0.000 0.921 100 D HN 0.683 nan 8.370 nan 0.000 0.510 101 F N 1.224 121.225 119.950 0.084 0.000 2.128 101 F HA -0.201 4.324 4.527 -0.002 0.000 0.295 101 F C 2.228 178.083 175.800 0.092 0.000 1.100 101 F CA 0.991 59.045 58.000 0.090 0.000 1.260 101 F CB 0.068 39.116 39.000 0.081 0.000 1.009 101 F HN -0.149 nan 8.300 nan 0.000 0.476 102 T N 0.911 115.422 114.554 -0.072 0.000 2.708 102 T HA -0.202 4.147 4.350 -0.002 0.000 0.266 102 T C 1.746 176.401 174.700 -0.074 0.000 1.037 102 T CA 1.730 63.709 62.100 -0.200 0.000 1.146 102 T CB -0.285 68.530 68.868 -0.089 0.000 0.865 102 T HN 0.223 nan 8.240 nan 0.000 0.435 103 K N 0.235 120.643 120.400 0.013 0.000 2.147 103 K HA -0.072 4.247 4.320 -0.002 0.000 0.205 103 K C 2.648 179.291 176.600 0.071 0.000 1.049 103 K CA 1.059 57.357 56.287 0.018 0.000 0.936 103 K CB -0.475 32.049 32.500 0.040 0.000 0.722 103 K HN 0.355 nan 8.250 nan 0.000 0.446 104 C N 1.091 120.485 119.300 0.157 0.000 2.440 104 C HA -0.025 4.434 4.460 -0.002 0.000 0.278 104 C C 2.339 177.475 174.990 0.244 0.000 1.295 104 C CA 0.457 59.637 59.018 0.271 0.000 1.738 104 C CB -0.882 27.063 27.740 0.341 0.000 1.987 104 C HN 0.406 nan 8.230 nan 0.000 0.492 105 L N 0.332 121.635 121.223 0.134 0.000 2.141 105 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 105 L C 2.874 179.767 176.870 0.038 0.000 1.094 105 L CA 1.487 56.376 54.840 0.083 0.000 0.763 105 L CB -0.708 41.322 42.059 -0.048 0.000 0.908 105 L HN 0.488 nan 8.230 nan 0.000 0.437 106 Q N -0.644 119.156 119.800 -0.001 0.000 2.079 106 Q HA -0.165 4.174 4.340 -0.002 0.000 0.200 106 Q C 2.354 178.326 176.000 -0.047 0.000 0.974 106 Q CA 1.423 57.205 55.803 -0.035 0.000 0.840 106 Q CB -0.200 28.502 28.738 -0.061 0.000 0.898 106 Q HN 0.355 nan 8.270 nan 0.000 0.430 107 V N 1.219 121.104 119.914 -0.048 0.000 2.295 107 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 107 V C 2.213 178.165 176.094 -0.236 0.000 1.049 107 V CA 1.456 63.645 62.300 -0.184 0.000 1.024 107 V CB -0.599 31.072 31.823 -0.254 0.000 0.648 107 V HN 0.295 nan 8.190 nan 0.000 0.447 108 L N 0.325 121.529 121.223 -0.032 0.000 1.989 108 L HA -0.213 4.126 4.340 -0.002 0.000 0.211 108 L C 2.496 179.376 176.870 0.016 0.000 1.071 108 L CA 2.400 57.290 54.840 0.083 0.000 0.749 108 L CB -0.948 41.270 42.059 0.264 0.000 0.890 108 L HN 0.379 nan 8.230 nan 0.000 0.431 109 Q N 0.022 119.828 119.800 0.011 0.000 2.061 109 Q HA -0.261 4.078 4.340 -0.002 0.000 0.204 109 Q C 2.490 178.472 176.000 -0.030 0.000 0.984 109 Q CA 2.092 57.893 55.803 -0.003 0.000 0.846 109 Q CB -0.453 28.279 28.738 -0.009 0.000 0.902 109 Q HN 0.511 nan 8.270 nan 0.000 0.421 110 R N -0.278 120.186 120.500 -0.060 0.000 2.080 110 R HA -0.145 4.194 4.340 -0.002 0.000 0.236 110 R C 2.056 178.309 176.300 -0.077 0.000 1.137 110 R CA 1.752 57.809 56.100 -0.073 0.000 0.943 110 R CB -0.106 30.134 30.300 -0.100 0.000 0.846 110 R HN 0.157 nan 8.270 nan 0.000 0.431 111 K N 0.341 120.674 120.400 -0.113 0.000 2.152 111 K HA -0.152 4.166 4.320 -0.002 0.000 0.206 111 K C 2.124 178.702 176.600 -0.037 0.000 1.048 111 K CA 1.246 57.475 56.287 -0.095 0.000 0.933 111 K CB -0.216 32.202 32.500 -0.136 0.000 0.721 111 K HN 0.347 nan 8.250 nan 0.000 0.447 112 I N 1.044 121.603 120.570 -0.019 0.000 2.163 112 I HA -0.267 3.902 4.170 -0.002 0.000 0.240 112 I C 2.143 178.254 176.117 -0.010 0.000 1.081 112 I CA 1.378 62.676 61.300 -0.002 0.000 1.353 112 I CB -0.268 37.739 38.000 0.012 0.000 1.054 112 I HN 0.201 nan 8.210 nan 0.000 0.407 113 E N 0.639 120.830 120.200 -0.016 0.000 2.051 113 E HA -0.267 4.081 4.350 -0.002 0.000 0.192 113 E C 2.074 178.663 176.600 -0.019 0.000 0.991 113 E CA 1.154 57.545 56.400 -0.016 0.000 0.799 113 E CB -0.170 29.518 29.700 -0.019 0.000 0.748 113 E HN 0.408 nan 8.360 nan 0.000 0.449 114 E N 0.833 121.017 120.200 -0.026 0.000 2.130 114 E HA -0.207 4.142 4.350 -0.002 0.000 0.196 114 E C 1.048 177.636 176.600 -0.020 0.000 0.998 114 E CA 1.081 57.465 56.400 -0.027 0.000 0.806 114 E CB 0.132 29.807 29.700 -0.040 0.000 0.738 114 E HN 0.084 nan 8.360 nan 0.000 0.459 115 K N 0.193 120.582 120.400 -0.018 0.000 2.437 115 K HA 0.068 4.387 4.320 -0.002 0.000 0.205 115 K C -0.680 175.913 176.600 -0.011 0.000 1.026 115 K CA 0.009 56.288 56.287 -0.013 0.000 1.153 115 K CB 0.533 33.027 32.500 -0.011 0.000 0.863 115 K HN 0.090 nan 8.250 nan 0.000 0.502 116 E N 1.293 121.486 120.200 -0.011 0.000 2.238 116 E HA -0.232 4.117 4.350 -0.002 0.000 0.219 116 E C -0.719 175.876 176.600 -0.008 0.000 1.275 116 E CA 0.301 56.696 56.400 -0.009 0.000 0.714 116 E CB -1.382 28.313 29.700 -0.008 0.000 1.154 116 E HN 0.371 nan 8.360 nan 0.000 0.363 117 L N 0.701 121.920 121.223 -0.007 0.000 2.360 117 L HA 0.332 4.671 4.340 -0.002 0.000 0.271 117 L C 0.637 177.507 176.870 0.000 0.000 1.057 117 L CA -0.489 54.347 54.840 -0.006 0.000 0.803 117 L CB 1.205 43.260 42.059 -0.006 0.000 1.207 117 L HN 0.121 nan 8.230 nan 0.000 0.445 118 Q N 2.601 122.402 119.800 0.002 0.000 2.327 118 Q HA 0.526 4.865 4.340 -0.002 0.000 0.270 118 Q C -1.351 174.661 176.000 0.020 0.000 1.022 118 Q CA -0.565 55.244 55.803 0.011 0.000 0.773 118 Q CB 2.623 31.366 28.738 0.010 0.000 1.251 118 Q HN 0.323 nan 8.270 nan 0.000 0.457 119 V N 1.642 121.577 119.914 0.034 0.000 2.628 119 V HA 0.196 4.315 4.120 -0.002 0.000 0.306 119 V C 0.186 176.330 176.094 0.082 0.000 1.045 119 V CA -0.619 61.716 62.300 0.057 0.000 0.905 119 V CB 1.949 33.810 31.823 0.064 0.000 0.997 119 V HN 0.762 nan 8.190 nan 0.000 0.436 120 D N 1.368 121.839 120.400 0.117 0.000 2.216 120 D HA 0.131 4.769 4.640 -0.002 0.000 0.208 120 D C 0.281 176.689 176.300 0.180 0.000 0.960 120 D CA 1.248 55.337 54.000 0.149 0.000 0.861 120 D CB 1.400 42.298 40.800 0.164 0.000 0.985 120 D HN 0.305 nan 8.370 nan 0.000 0.493 121 V N 0.257 120.288 119.914 0.195 0.000 3.225 121 V HA 0.312 4.431 4.120 -0.002 0.000 0.293 121 V C -1.869 174.350 176.094 0.208 0.000 1.405 121 V CA -0.843 61.577 62.300 0.200 0.000 1.038 121 V CB 2.581 34.559 31.823 0.258 0.000 1.123 121 V HN -0.127 nan 8.190 nan 0.000 0.447 122 I N 4.948 125.631 120.570 0.189 0.000 2.328 122 I HA 0.435 4.604 4.170 -0.002 0.000 0.287 122 I C -0.474 175.761 176.117 0.197 0.000 1.012 122 I CA -0.839 60.580 61.300 0.199 0.000 1.195 122 I CB 1.737 39.848 38.000 0.185 0.000 1.350 122 I HN 0.311 nan 8.210 nan 0.000 0.464 123 V N 5.728 125.753 119.914 0.185 0.000 2.385 123 V HA 0.243 4.362 4.120 -0.002 0.000 0.269 123 V C 0.366 176.546 176.094 0.143 0.000 1.043 123 V CA -0.174 62.201 62.300 0.125 0.000 0.906 123 V CB 1.225 33.056 31.823 0.013 0.000 0.995 123 V HN 0.696 nan 8.190 nan 0.000 0.467 124 T N 7.052 121.685 114.554 0.132 0.000 2.771 124 T HA 0.595 4.944 4.350 -0.002 0.000 0.281 124 T C -0.263 174.451 174.700 0.023 0.000 0.982 124 T CA -0.343 61.799 62.100 0.070 0.000 0.978 124 T CB 0.864 69.754 68.868 0.036 0.000 0.930 124 T HN 0.343 nan 8.240 nan 0.000 0.447 125 L N 3.303 124.535 121.223 0.015 0.000 2.282 125 L HA 0.693 5.032 4.340 -0.002 0.000 0.288 125 L C 0.994 177.833 176.870 -0.052 0.000 1.033 125 L CA -0.379 54.475 54.840 0.024 0.000 0.807 125 L CB 0.858 42.981 42.059 0.106 0.000 1.209 125 L HN 0.997 nan 8.230 nan 0.000 0.423 126 G N 1.710 110.477 108.800 -0.055 0.000 2.685 126 G HA2 0.213 4.172 3.960 -0.002 0.000 0.387 126 G HA3 0.213 4.172 3.960 -0.002 0.000 0.387 126 G C 0.415 175.244 174.900 -0.119 0.000 1.324 126 G CA -0.300 44.746 45.100 -0.089 0.000 0.878 126 G HN 1.286 nan 8.290 nan 0.000 0.527 127 G N -2.157 106.579 108.800 -0.107 0.000 2.176 127 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.232 127 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.232 127 G C 1.011 175.887 174.900 -0.040 0.000 0.986 127 G CA 0.848 45.888 45.100 -0.099 0.000 0.643 127 G HN 1.565 nan 8.290 nan 0.000 0.522 128 L N 0.424 121.634 121.223 -0.021 0.000 2.766 128 L HA 0.515 4.854 4.340 -0.002 0.000 0.242 128 L C 1.350 178.225 176.870 0.007 0.000 1.136 128 L CA 0.473 55.316 54.840 0.005 0.000 0.933 128 L CB 0.485 42.567 42.059 0.039 0.000 1.241 128 L HN 0.374 nan 8.230 nan 0.000 0.522 129 G N -1.200 107.598 108.800 -0.004 0.000 2.816 129 G HA2 0.639 4.598 3.960 -0.002 0.000 0.288 129 G HA3 0.639 4.598 3.960 -0.002 0.000 0.288 129 G C -0.084 174.820 174.900 0.007 0.000 1.334 129 G CA -0.030 45.075 45.100 0.008 0.000 0.978 129 G HN 0.167 nan 8.290 nan 0.000 0.493 130 G N -0.472 108.342 108.800 0.024 0.000 2.553 130 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.242 130 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.242 130 G C 0.192 175.125 174.900 0.056 0.000 1.277 130 G CA -0.060 45.059 45.100 0.032 0.000 0.910 130 G HN 0.857 nan 8.290 nan 0.000 0.576 131 R N -0.354 120.178 120.500 0.054 0.000 2.481 131 R HA 0.111 4.450 4.340 -0.002 0.000 0.291 131 R C 1.307 177.660 176.300 0.088 0.000 0.934 131 R CA 0.634 56.780 56.100 0.076 0.000 1.116 131 R CB -0.071 30.262 30.300 0.055 0.000 0.895 131 R HN 0.490 nan 8.270 nan 0.000 0.410 132 F N 3.738 123.692 119.950 0.005 0.000 2.102 132 F HA -0.216 4.310 4.527 -0.002 0.000 0.298 132 F C 2.104 177.907 175.800 0.004 0.000 1.105 132 F CA 2.165 60.166 58.000 0.003 0.000 1.239 132 F CB -0.061 38.935 39.000 -0.006 0.000 0.991 132 F HN 0.679 nan 8.300 nan 0.000 0.474 133 D N -0.643 119.798 120.400 0.068 0.000 2.389 133 D HA -0.195 4.444 4.640 -0.002 0.000 0.221 133 D C 1.461 177.705 176.300 -0.093 0.000 0.974 133 D CA 0.780 54.766 54.000 -0.023 0.000 0.923 133 D CB -0.409 40.419 40.800 0.047 0.000 0.892 133 D HN 0.377 nan 8.370 nan 0.000 0.518 134 Q N 0.008 119.753 119.800 -0.093 0.000 2.259 134 Q HA 0.188 4.527 4.340 -0.002 0.000 0.201 134 Q C 2.629 178.574 176.000 -0.091 0.000 0.938 134 Q CA 0.130 55.899 55.803 -0.055 0.000 0.872 134 Q CB 0.146 28.875 28.738 -0.015 0.000 0.971 134 Q HN 0.439 nan 8.270 nan 0.000 0.494 135 I N 0.559 121.015 120.570 -0.190 0.000 2.252 135 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 135 I C 2.129 178.128 176.117 -0.197 0.000 1.102 135 I CA 0.880 62.067 61.300 -0.188 0.000 1.385 135 I CB -0.291 37.552 38.000 -0.261 0.000 1.064 135 I HN 0.154 nan 8.210 nan 0.000 0.414 136 M N 0.646 120.036 119.600 -0.350 0.000 2.149 136 M HA -0.173 4.306 4.480 -0.002 0.000 0.261 136 M C 2.643 178.883 176.300 -0.101 0.000 1.064 136 M CA 1.938 57.088 55.300 -0.251 0.000 1.102 136 M CB -1.479 30.933 32.600 -0.314 0.000 1.369 136 M HN 0.320 nan 8.290 nan 0.000 0.408 137 A N 0.088 122.870 122.820 -0.063 0.000 1.908 137 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 137 A C 2.517 180.165 177.584 0.107 0.000 1.181 137 A CA 2.240 54.287 52.037 0.017 0.000 0.627 137 A CB -0.865 18.159 19.000 0.040 0.000 0.818 137 A HN 0.504 nan 8.150 nan 0.000 0.445 138 S N -0.392 115.392 115.700 0.140 0.000 2.359 138 S HA -0.155 4.314 4.470 -0.002 0.000 0.224 138 S C 1.892 176.647 174.600 0.258 0.000 1.035 138 S CA 1.515 59.887 58.200 0.286 0.000 1.018 138 S CB -0.588 62.717 63.200 0.176 0.000 0.876 138 S HN 0.357 nan 8.310 nan 0.000 0.448 139 V N 2.626 122.634 119.914 0.156 0.000 2.343 139 V HA -0.191 3.928 4.120 -0.002 0.000 0.247 139 V C 2.303 178.548 176.094 0.251 0.000 1.051 139 V CA 1.985 64.404 62.300 0.199 0.000 1.036 139 V CB -0.906 30.995 31.823 0.130 0.000 0.654 139 V HN 0.454 nan 8.190 nan 0.000 0.451 140 N N 0.046 118.804 118.700 0.096 0.000 2.223 140 N HA -0.157 4.582 4.740 -0.002 0.000 0.185 140 N C 1.748 177.339 175.510 0.134 0.000 1.016 140 N CA 1.879 54.948 53.050 0.032 0.000 0.863 140 N CB -0.260 38.192 38.487 -0.058 0.000 0.983 140 N HN 0.461 nan 8.380 nan 0.000 0.429 141 T N 0.592 115.209 114.554 0.105 0.000 2.788 141 T HA -0.035 4.314 4.350 -0.002 0.000 0.268 141 T C 1.770 176.475 174.700 0.009 0.000 1.044 141 T CA 0.792 62.873 62.100 -0.030 0.000 1.139 141 T CB -0.197 68.493 68.868 -0.297 0.000 0.867 141 T HN 0.211 nan 8.240 nan 0.000 0.454 142 L N -0.361 120.943 121.223 0.135 0.000 2.191 142 L HA -0.045 4.294 4.340 -0.002 0.000 0.212 142 L C 2.144 179.056 176.870 0.071 0.000 1.103 142 L CA 1.126 56.027 54.840 0.102 0.000 0.769 142 L CB -0.547 41.590 42.059 0.130 0.000 0.908 142 L HN 0.231 nan 8.230 nan 0.000 0.438 143 F N 0.196 120.142 119.950 -0.006 0.000 2.187 143 F HA -0.144 4.382 4.527 -0.002 0.000 0.295 143 F C 2.706 178.520 175.800 0.023 0.000 1.091 143 F CA 1.117 59.121 58.000 0.006 0.000 1.308 143 F CB -0.426 38.586 39.000 0.020 0.000 1.030 143 F HN 0.042 nan 8.300 nan 0.000 0.487 144 Q N -0.149 119.780 119.800 0.215 0.000 2.167 144 Q HA -0.092 4.247 4.340 -0.002 0.000 0.202 144 Q C 2.447 178.492 176.000 0.074 0.000 0.970 144 Q CA 1.093 56.983 55.803 0.145 0.000 0.855 144 Q CB -0.475 28.311 28.738 0.081 0.000 0.911 144 Q HN 0.394 nan 8.270 nan 0.000 0.438 145 A N 0.686 123.508 122.820 0.003 0.000 1.986 145 A HA -0.248 4.071 4.320 -0.002 0.000 0.220 145 A C 2.203 179.754 177.584 -0.055 0.000 1.171 145 A CA 1.944 53.955 52.037 -0.043 0.000 0.640 145 A CB -1.050 17.915 19.000 -0.057 0.000 0.811 145 A HN 0.352 nan 8.150 nan 0.000 0.451 146 T N -1.731 112.769 114.554 -0.090 0.000 2.929 146 T HA -0.159 4.190 4.350 -0.002 0.000 0.271 146 T C 1.233 175.743 174.700 -0.315 0.000 1.085 146 T CA 1.889 63.861 62.100 -0.214 0.000 1.125 146 T CB -0.353 68.344 68.868 -0.285 0.000 0.874 146 T HN 0.773 nan 8.240 nan 0.000 0.494 147 H N -1.198 117.854 119.070 -0.030 0.000 2.652 147 H HA 0.453 5.008 4.556 -0.002 0.000 0.274 147 H C 1.550 176.854 175.328 -0.040 0.000 1.021 147 H CA -0.036 55.995 56.048 -0.029 0.000 1.187 147 H CB 0.482 30.232 29.762 -0.020 0.000 1.505 147 H HN 0.336 nan 8.280 nan 0.000 0.530 148 I N -1.158 119.429 120.570 0.029 0.000 3.172 148 I HA 0.058 4.226 4.170 -0.002 0.000 0.278 148 I C 0.572 176.680 176.117 -0.015 0.000 1.174 148 I CA 0.559 61.856 61.300 -0.005 0.000 1.445 148 I CB 0.955 38.935 38.000 -0.033 0.000 1.175 148 I HN 0.062 nan 8.210 nan 0.000 0.447 149 T N 0.205 114.744 114.554 -0.025 0.000 2.885 149 T HA 0.308 4.657 4.350 -0.002 0.000 0.322 149 T C -2.352 172.324 174.700 -0.040 0.000 1.387 149 T CA -1.050 61.036 62.100 -0.022 0.000 1.041 149 T CB 1.984 70.850 68.868 -0.002 0.000 1.287 149 T HN -0.158 nan 8.240 nan 0.000 0.491 150 P HA 0.220 nan 4.420 nan 0.000 0.251 150 P C 0.189 177.458 177.300 -0.051 0.000 1.223 150 P CA 0.061 63.125 63.100 -0.060 0.000 0.796 150 P CB 0.138 31.805 31.700 -0.055 0.000 1.068 151 V N 3.222 123.127 119.914 -0.015 0.000 2.508 151 V HA 0.163 4.282 4.120 -0.002 0.000 0.281 151 V C -2.058 174.052 176.094 0.027 0.000 1.041 151 V CA -1.516 60.792 62.300 0.014 0.000 1.016 151 V CB 0.197 32.048 31.823 0.047 0.000 0.984 151 V HN 0.024 nan 8.190 nan 0.000 0.478 152 P HA 0.193 nan 4.420 nan 0.000 0.266 152 P C -0.574 176.807 177.300 0.135 0.000 1.195 152 P CA 0.343 63.478 63.100 0.058 0.000 0.768 152 P CB 0.407 32.045 31.700 -0.103 0.000 0.838 153 I N 3.944 124.643 120.570 0.215 0.000 2.465 153 I HA 0.454 4.623 4.170 -0.002 0.000 0.291 153 I C 0.264 176.592 176.117 0.351 0.000 1.014 153 I CA -0.939 60.507 61.300 0.244 0.000 1.093 153 I CB 1.446 39.569 38.000 0.204 0.000 1.267 153 I HN 0.242 nan 8.210 nan 0.000 0.431 154 I N 4.137 124.888 120.570 0.303 0.000 2.740 154 I HA 0.669 4.838 4.170 -0.002 0.000 0.303 154 I C -1.187 175.073 176.117 0.238 0.000 1.044 154 I CA -0.801 60.684 61.300 0.308 0.000 1.064 154 I CB 2.405 40.549 38.000 0.240 0.000 1.249 154 I HN 0.406 nan 8.210 nan 0.000 0.433 155 I N 5.900 126.601 120.570 0.219 0.000 2.465 155 I HA 0.537 4.706 4.170 -0.002 0.000 0.291 155 I C -0.540 175.643 176.117 0.110 0.000 1.014 155 I CA -0.798 60.590 61.300 0.146 0.000 1.093 155 I CB 2.141 40.230 38.000 0.149 0.000 1.267 155 I HN 0.621 nan 8.210 nan 0.000 0.431 156 I N 3.039 123.651 120.570 0.070 0.000 2.686 156 I HA 0.686 4.855 4.170 -0.002 0.000 0.295 156 I C -1.433 174.710 176.117 0.042 0.000 1.114 156 I CA -0.493 60.843 61.300 0.061 0.000 1.038 156 I CB 2.339 40.371 38.000 0.053 0.000 1.238 156 I HN 0.678 nan 8.210 nan 0.000 0.420 157 Q N 4.531 124.359 119.800 0.047 0.000 2.352 157 Q HA 0.349 4.688 4.340 -0.002 0.000 0.270 157 Q C -0.791 175.238 176.000 0.049 0.000 1.006 157 Q CA -0.601 55.221 55.803 0.033 0.000 0.880 157 Q CB 2.315 31.061 28.738 0.012 0.000 1.392 157 Q HN 0.933 nan 8.270 nan 0.000 0.401 158 K N 0.942 121.367 120.400 0.041 0.000 1.902 158 K HA -0.260 4.059 4.320 -0.002 0.000 0.144 158 K C -0.380 176.260 176.600 0.067 0.000 0.912 158 K CA 2.150 58.467 56.287 0.051 0.000 0.315 158 K CB -0.961 31.572 32.500 0.055 0.000 0.723 158 K HN 0.741 nan 8.250 nan 0.000 0.785 159 D N 0.647 121.108 120.400 0.103 0.000 2.402 159 D HA 0.180 4.819 4.640 -0.002 0.000 0.216 159 D C -0.482 175.899 176.300 0.135 0.000 1.128 159 D CA 0.297 54.365 54.000 0.113 0.000 0.833 159 D CB 0.651 41.553 40.800 0.171 0.000 0.971 159 D HN 0.146 nan 8.370 nan 0.000 0.503 160 S N 0.517 116.309 115.700 0.154 0.000 2.568 160 S HA 0.675 5.144 4.470 -0.002 0.000 0.302 160 S C -0.445 174.211 174.600 0.092 0.000 1.082 160 S CA -0.727 57.582 58.200 0.182 0.000 1.009 160 S CB 2.578 65.963 63.200 0.309 0.000 1.069 160 S HN 0.181 nan 8.310 nan 0.000 0.500 161 L N 3.445 124.705 121.223 0.063 0.000 2.422 161 L HA 0.771 5.110 4.340 -0.002 0.000 0.264 161 L C -1.673 175.266 176.870 0.114 0.000 0.984 161 L CA -0.892 53.996 54.840 0.081 0.000 0.819 161 L CB 1.304 43.396 42.059 0.056 0.000 1.330 161 L HN 0.859 nan 8.230 nan 0.000 0.410 162 I N 1.292 121.973 120.570 0.184 0.000 2.730 162 I HA 0.632 4.801 4.170 -0.002 0.000 0.298 162 I C -1.961 174.381 176.117 0.374 0.000 1.089 162 I CA -0.794 60.643 61.300 0.228 0.000 1.041 162 I CB 2.255 40.369 38.000 0.189 0.000 1.235 162 I HN 0.719 nan 8.210 nan 0.000 0.423 163 Y N 5.317 125.769 120.300 0.253 0.000 2.399 163 Y HA 0.547 5.096 4.550 -0.002 0.000 0.327 163 Y C -2.061 173.941 175.900 0.171 0.000 1.111 163 Y CA -1.163 57.084 58.100 0.245 0.000 1.047 163 Y CB 1.852 40.537 38.460 0.375 0.000 1.259 163 Y HN 0.754 nan 8.280 nan 0.000 0.434 164 L N 6.971 127.956 121.223 -0.395 0.000 2.315 164 L HA 0.455 4.794 4.340 -0.002 0.000 0.283 164 L C -1.205 175.216 176.870 -0.749 0.000 1.089 164 L CA -0.017 54.547 54.840 -0.460 0.000 0.833 164 L CB 0.241 42.049 42.059 -0.418 0.000 1.170 164 L HN 0.660 nan 8.230 nan 0.000 0.442 165 L N 5.875 126.777 121.223 -0.535 0.000 2.261 165 L HA 0.336 4.675 4.340 -0.002 0.000 0.289 165 L C 0.343 177.024 176.870 -0.315 0.000 1.059 165 L CA -0.543 53.920 54.840 -0.629 0.000 0.816 165 L CB 0.607 42.312 42.059 -0.590 0.000 1.191 165 L HN 0.584 nan 8.230 nan 0.000 0.431 166 Q N 3.670 123.374 119.800 -0.161 0.000 2.417 166 Q HA 0.275 4.614 4.340 -0.002 0.000 0.241 166 Q C -2.142 173.941 176.000 0.137 0.000 1.008 166 Q CA -1.847 53.939 55.803 -0.029 0.000 0.901 166 Q CB 0.378 29.090 28.738 -0.044 0.000 1.259 166 Q HN 0.295 nan 8.270 nan 0.000 0.489 167 P HA 0.071 nan 4.420 nan 0.000 0.263 167 P C -0.062 177.249 177.300 0.018 0.000 1.175 167 P CA 1.049 64.171 63.100 0.037 0.000 0.761 167 P CB 0.288 31.987 31.700 -0.001 0.000 0.794 168 G N 1.986 110.784 108.800 -0.003 0.000 2.280 168 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.277 168 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.277 168 G C -1.603 173.220 174.900 -0.130 0.000 1.288 168 G CA -0.859 44.184 45.100 -0.095 0.000 1.075 168 G HN 0.446 nan 8.290 nan 0.000 0.480 169 K N 0.604 120.853 120.400 -0.252 0.000 2.164 169 K HA 0.679 4.998 4.320 -0.002 0.000 0.258 169 K C -0.908 175.442 176.600 -0.416 0.000 0.951 169 K CA -0.842 55.326 56.287 -0.199 0.000 0.844 169 K CB 1.617 34.053 32.500 -0.106 0.000 1.099 169 K HN 0.581 nan 8.250 nan 0.000 0.435 170 H N 1.606 120.668 119.070 -0.013 0.000 2.768 170 H HA 0.397 4.952 4.556 -0.002 0.000 0.371 170 H C -0.635 174.645 175.328 -0.080 0.000 1.151 170 H CA -0.936 55.102 56.048 -0.016 0.000 1.165 170 H CB 2.161 31.919 29.762 -0.007 0.000 1.722 170 H HN 0.362 nan 8.280 nan 0.000 0.543 171 R N 2.509 123.009 120.500 -0.001 0.000 2.422 171 R HA 0.387 4.725 4.340 -0.002 0.000 0.307 171 R C -0.768 175.377 176.300 -0.258 0.000 1.004 171 R CA -0.585 55.423 56.100 -0.154 0.000 0.882 171 R CB 1.506 31.702 30.300 -0.174 0.000 1.164 171 R HN 0.324 nan 8.270 nan 0.000 0.489 172 L N 3.826 124.863 121.223 -0.309 0.000 2.272 172 L HA 0.410 4.748 4.340 -0.002 0.000 0.289 172 L C 0.140 176.781 176.870 -0.381 0.000 1.032 172 L CA -0.873 53.764 54.840 -0.338 0.000 0.810 172 L CB 0.958 42.750 42.059 -0.445 0.000 1.205 172 L HN 0.412 nan 8.230 nan 0.000 0.422 173 H N 3.786 122.744 119.070 -0.186 0.000 2.705 173 H HA 0.186 4.740 4.556 -0.002 0.000 0.291 173 H C 0.163 175.383 175.328 -0.180 0.000 1.085 173 H CA -0.185 55.765 56.048 -0.164 0.000 1.357 173 H CB 1.843 31.505 29.762 -0.167 0.000 1.419 173 H HN 0.475 nan 8.280 nan 0.000 0.462 174 V N 0.780 120.645 119.914 -0.081 0.000 2.802 174 V HA 0.143 4.262 4.120 -0.002 0.000 0.350 174 V C 0.306 176.271 176.094 -0.215 0.000 1.233 174 V CA -0.569 61.630 62.300 -0.168 0.000 1.337 174 V CB 0.111 31.774 31.823 -0.267 0.000 1.497 174 V HN 0.640 nan 8.190 nan 0.000 0.616 175 D N -0.664 119.661 120.400 -0.125 0.000 2.696 175 D HA 0.022 4.661 4.640 -0.002 0.000 0.269 175 D C 1.319 177.557 176.300 -0.105 0.000 1.319 175 D CA 0.606 54.537 54.000 -0.116 0.000 0.826 175 D CB 0.408 41.165 40.800 -0.071 0.000 1.086 175 D HN 0.508 nan 8.370 nan 0.000 0.481 176 T N -3.701 110.784 114.554 -0.114 0.000 2.985 176 T HA 0.237 4.586 4.350 -0.002 0.000 0.266 176 T C 1.831 176.478 174.700 -0.089 0.000 1.076 176 T CA 1.187 63.226 62.100 -0.101 0.000 1.135 176 T CB -0.126 68.678 68.868 -0.107 0.000 0.890 176 T HN 0.431 nan 8.240 nan 0.000 0.480 177 G N 0.765 109.507 108.800 -0.098 0.000 2.195 177 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.224 177 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.224 177 G C 0.832 175.686 174.900 -0.077 0.000 0.990 177 G CA 0.308 45.358 45.100 -0.082 0.000 0.639 177 G HN 0.403 nan 8.290 nan 0.000 0.514 178 M N 0.574 120.123 119.600 -0.084 0.000 2.509 178 M HA 0.282 4.761 4.480 -0.002 0.000 0.250 178 M C 0.700 176.948 176.300 -0.087 0.000 1.132 178 M CA 0.341 55.596 55.300 -0.075 0.000 1.080 178 M CB -0.403 32.156 32.600 -0.069 0.000 1.408 178 M HN 0.272 nan 8.290 nan 0.000 0.484 179 E N 1.205 121.338 120.200 -0.112 0.000 2.413 179 E HA 0.300 4.649 4.350 -0.002 0.000 0.263 179 E C 0.864 177.402 176.600 -0.103 0.000 1.015 179 E CA 0.319 56.643 56.400 -0.128 0.000 0.916 179 E CB 0.402 29.968 29.700 -0.223 0.000 0.947 179 E HN 0.296 nan 8.360 nan 0.000 0.440 180 G N 0.262 108.981 108.800 -0.135 0.000 2.532 180 G HA2 0.226 4.185 3.960 -0.002 0.000 0.291 180 G HA3 0.226 4.185 3.960 -0.002 0.000 0.291 180 G C 0.774 175.646 174.900 -0.047 0.000 1.349 180 G CA 0.015 45.026 45.100 -0.149 0.000 1.038 180 G HN 0.522 nan 8.290 nan 0.000 0.518 181 S N -1.410 114.277 115.700 -0.022 0.000 2.446 181 S HA 0.047 4.516 4.470 -0.002 0.000 0.225 181 S C 0.859 175.548 174.600 0.149 0.000 1.016 181 S CA 0.313 58.584 58.200 0.118 0.000 0.943 181 S CB -0.278 63.015 63.200 0.156 0.000 0.786 181 S HN 0.699 nan 8.310 nan 0.000 0.508 182 W N 1.403 122.739 121.300 0.060 0.000 2.578 182 W HA 0.686 5.345 4.660 -0.001 0.000 0.364 182 W C -0.451 175.989 176.519 -0.133 0.000 1.144 182 W CA -1.104 56.217 57.345 -0.039 0.000 1.242 182 W CB 0.501 29.936 29.460 -0.042 0.000 1.382 182 W HN 0.356 nan 8.180 nan 0.000 0.625 183 C N -0.334 119.059 119.300 0.155 0.000 3.295 183 C HA 0.997 5.456 4.460 -0.002 0.000 0.341 183 C C -0.254 174.686 174.990 -0.083 0.000 1.418 183 C CA 0.007 58.913 59.018 -0.187 0.000 1.240 183 C CB 1.416 28.804 27.740 -0.587 0.000 1.562 183 C HN 1.361 nan 8.230 nan 0.000 0.457 184 G N 0.095 108.700 108.800 -0.325 0.000 2.547 184 G HA2 0.608 4.567 3.960 -0.002 0.000 0.291 184 G HA3 0.608 4.567 3.960 -0.002 0.000 0.291 184 G C -2.512 172.354 174.900 -0.058 0.000 1.471 184 G CA -0.578 44.450 45.100 -0.120 0.000 0.798 184 G HN 0.849 nan 8.290 nan 0.000 0.504 185 L N 1.573 122.832 121.223 0.061 0.000 2.319 185 L HA 0.560 4.899 4.340 -0.002 0.000 0.281 185 L C -0.504 176.404 176.870 0.063 0.000 1.005 185 L CA -1.051 53.873 54.840 0.141 0.000 0.828 185 L CB 1.235 43.402 42.059 0.180 0.000 1.227 185 L HN 0.375 nan 8.230 nan 0.000 0.415 186 I N 6.120 126.749 120.570 0.097 0.000 2.355 186 I HA 0.316 4.485 4.170 -0.002 0.000 0.288 186 I C -1.946 174.286 176.117 0.190 0.000 0.999 186 I CA -2.119 59.239 61.300 0.097 0.000 1.163 186 I CB 1.713 39.812 38.000 0.165 0.000 1.316 186 I HN 0.319 nan 8.210 nan 0.000 0.454 187 P HA 0.148 nan 4.420 nan 0.000 0.220 187 P C 0.154 177.717 177.300 0.439 0.000 1.806 187 P CA -0.036 63.221 63.100 0.263 0.000 0.976 187 P CB 0.276 32.082 31.700 0.176 0.000 1.952 188 V N 0.685 120.862 119.914 0.438 0.000 3.503 188 V HA 0.259 4.378 4.120 -0.002 0.000 0.300 188 V C 2.034 178.255 176.094 0.211 0.000 1.099 188 V CA 1.300 63.781 62.300 0.302 0.000 1.117 188 V CB -0.316 31.655 31.823 0.248 0.000 1.122 188 V HN 0.657 nan 8.190 nan 0.000 0.476 189 G N 1.309 110.106 108.800 -0.006 0.000 5.431 189 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.322 189 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.322 189 G C 0.121 175.031 174.900 0.016 0.000 1.370 189 G CA 0.897 45.970 45.100 -0.044 0.000 0.963 189 G HN 1.290 nan 8.290 nan 0.000 0.797 190 Q N -0.096 119.757 119.800 0.088 0.000 2.511 190 Q HA 0.675 5.014 4.340 -0.002 0.000 0.289 190 Q C -3.409 172.645 176.000 0.089 0.000 1.021 190 Q CA -2.068 53.752 55.803 0.030 0.000 0.785 190 Q CB 2.315 30.992 28.738 -0.101 0.000 1.472 190 Q HN 0.312 nan 8.270 nan 0.000 0.411 191 P HA 0.122 nan 4.420 nan 0.000 0.271 191 P C -0.941 176.471 177.300 0.187 0.000 1.216 191 P CA -0.159 63.016 63.100 0.125 0.000 0.771 191 P CB 0.479 32.237 31.700 0.098 0.000 0.864 192 C N 3.771 123.187 119.300 0.193 0.000 2.203 192 C HA 0.195 4.654 4.460 -0.002 0.000 0.325 192 C C 1.691 176.770 174.990 0.149 0.000 1.156 192 C CA -0.430 58.724 59.018 0.227 0.000 1.597 192 C CB -1.165 26.677 27.740 0.171 0.000 2.148 192 C HN 0.589 nan 8.230 nan 0.000 0.472 193 N N 1.503 120.296 118.700 0.155 0.000 2.515 193 N HA -0.038 4.701 4.740 -0.002 0.000 0.185 193 N C 0.087 175.629 175.510 0.053 0.000 1.109 193 N CA 0.815 53.921 53.050 0.093 0.000 0.903 193 N CB 0.336 38.882 38.487 0.097 0.000 0.969 193 N HN 0.761 nan 8.380 nan 0.000 0.450 194 Q N 0.808 120.630 119.800 0.037 0.000 3.255 194 Q HA 0.324 4.663 4.340 -0.002 0.000 0.231 194 Q C -1.429 174.587 176.000 0.026 0.000 0.935 194 Q CA -0.181 55.634 55.803 0.021 0.000 0.714 194 Q CB 1.984 30.720 28.738 -0.004 0.000 1.345 194 Q HN -0.124 nan 8.270 nan 0.000 0.463 195 V N 1.279 121.218 119.914 0.043 0.000 2.459 195 V HA 0.592 4.711 4.120 -0.002 0.000 0.295 195 V C -0.025 176.100 176.094 0.051 0.000 1.029 195 V CA -0.306 62.026 62.300 0.053 0.000 0.874 195 V CB 1.966 33.830 31.823 0.069 0.000 0.985 195 V HN 0.516 nan 8.190 nan 0.000 0.438 196 T N 3.220 117.804 114.554 0.050 0.000 2.879 196 T HA 0.676 5.025 4.350 -0.002 0.000 0.290 196 T C -0.122 174.609 174.700 0.052 0.000 0.993 196 T CA -0.555 61.573 62.100 0.046 0.000 0.975 196 T CB 1.736 70.623 68.868 0.031 0.000 0.981 196 T HN 0.928 nan 8.240 nan 0.000 0.439 197 T N -0.172 114.417 114.554 0.058 0.000 2.887 197 T HA 0.866 5.215 4.350 -0.002 0.000 0.292 197 T C -0.698 174.031 174.700 0.050 0.000 1.087 197 T CA -0.761 61.375 62.100 0.060 0.000 1.009 197 T CB 2.148 71.072 68.868 0.093 0.000 1.203 197 T HN 0.425 nan 8.240 nan 0.000 0.518 198 T N -0.304 114.276 114.554 0.044 0.000 2.916 198 T HA 0.658 5.006 4.350 -0.002 0.000 0.305 198 T C 0.873 175.605 174.700 0.054 0.000 1.119 198 T CA 0.167 62.289 62.100 0.037 0.000 1.008 198 T CB 1.226 70.103 68.868 0.014 0.000 1.129 198 T HN 1.832 nan 8.240 nan 0.000 0.480 199 G N 1.353 110.190 108.800 0.061 0.000 2.159 199 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.256 199 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.256 199 G C -0.086 174.902 174.900 0.148 0.000 0.977 199 G CA 0.162 45.322 45.100 0.100 0.000 0.652 199 G HN 0.622 nan 8.290 nan 0.000 0.531 200 L N -0.858 120.432 121.223 0.111 0.000 2.313 200 L HA 0.554 4.893 4.340 -0.002 0.000 0.268 200 L C 1.618 178.512 176.870 0.039 0.000 1.010 200 L CA -0.543 54.359 54.840 0.102 0.000 0.814 200 L CB 1.447 43.593 42.059 0.146 0.000 1.304 200 L HN 0.083 nan 8.230 nan 0.000 0.441 201 K N 1.186 121.584 120.400 -0.003 0.000 2.103 201 K HA -0.048 4.270 4.320 -0.002 0.000 0.204 201 K C -0.098 176.305 176.600 -0.329 0.000 1.052 201 K CA 1.110 57.256 56.287 -0.235 0.000 0.945 201 K CB 0.300 32.540 32.500 -0.434 0.000 0.722 201 K HN 0.427 nan 8.250 nan 0.000 0.443 202 W N 3.047 124.357 121.300 0.017 0.000 2.406 202 W HA 0.287 4.946 4.660 -0.001 0.000 0.308 202 W C -0.723 175.812 176.519 0.026 0.000 0.965 202 W CA -1.015 56.340 57.345 0.017 0.000 1.589 202 W CB 0.158 29.622 29.460 0.007 0.000 1.417 202 W HN 0.047 nan 8.180 nan 0.000 0.415 203 N N 1.790 120.590 118.700 0.168 0.000 2.381 203 N HA 0.437 5.176 4.740 -0.002 0.000 0.254 203 N C -0.458 175.127 175.510 0.126 0.000 1.264 203 N CA 0.028 53.156 53.050 0.129 0.000 0.942 203 N CB 1.426 39.959 38.487 0.077 0.000 1.190 203 N HN 0.178 nan 8.380 nan 0.000 0.495 204 L N 0.316 121.599 121.223 0.100 0.000 2.365 204 L HA 0.420 4.759 4.340 -0.002 0.000 0.273 204 L C 0.005 176.913 176.870 0.063 0.000 1.000 204 L CA -0.747 54.142 54.840 0.083 0.000 0.819 204 L CB 2.041 44.148 42.059 0.081 0.000 1.284 204 L HN 0.558 nan 8.230 nan 0.000 0.418 205 T N -1.244 113.342 114.554 0.053 0.000 2.991 205 T HA 0.257 4.606 4.350 -0.002 0.000 0.347 205 T C 0.202 174.923 174.700 0.035 0.000 1.122 205 T CA -0.681 61.443 62.100 0.040 0.000 1.062 205 T CB 0.480 69.369 68.868 0.036 0.000 1.043 205 T HN 0.659 nan 8.240 nan 0.000 0.491 206 N N 2.150 120.869 118.700 0.033 0.000 2.716 206 N HA -0.172 4.567 4.740 -0.002 0.000 0.250 206 N C -0.736 174.794 175.510 0.033 0.000 1.033 206 N CA 0.999 54.066 53.050 0.029 0.000 0.727 206 N CB -0.994 37.506 38.487 0.022 0.000 0.950 206 N HN 0.798 nan 8.380 nan 0.000 0.541 207 D N -0.983 119.440 120.400 0.039 0.000 2.437 207 D HA 0.408 5.047 4.640 -0.002 0.000 0.259 207 D C 0.076 176.401 176.300 0.043 0.000 1.118 207 D CA -0.400 53.623 54.000 0.040 0.000 1.017 207 D CB 1.315 42.141 40.800 0.043 0.000 1.120 207 D HN -0.054 nan 8.370 nan 0.000 0.541 208 V N 1.593 121.531 119.914 0.040 0.000 2.394 208 V HA 0.301 4.420 4.120 -0.002 0.000 0.282 208 V C 0.079 176.195 176.094 0.037 0.000 1.031 208 V CA -0.530 61.798 62.300 0.046 0.000 0.881 208 V CB 1.186 33.035 31.823 0.043 0.000 0.982 208 V HN 0.244 nan 8.190 nan 0.000 0.451 209 L N 4.903 126.155 121.223 0.049 0.000 2.319 209 L HA 0.893 5.232 4.340 -0.002 0.000 0.281 209 L C 0.338 177.234 176.870 0.043 0.000 1.005 209 L CA -0.136 54.719 54.840 0.026 0.000 0.828 209 L CB 1.769 43.851 42.059 0.038 0.000 1.227 209 L HN 0.816 nan 8.230 nan 0.000 0.415 210 G N 2.125 110.929 108.800 0.007 0.000 2.702 210 G HA2 0.446 4.405 3.960 -0.002 0.000 0.296 210 G HA3 0.446 4.405 3.960 -0.002 0.000 0.296 210 G C -1.335 173.580 174.900 0.026 0.000 1.463 210 G CA -0.601 44.541 45.100 0.070 0.000 0.890 210 G HN 0.152 nan 8.290 nan 0.000 0.534 211 F N 1.302 121.264 119.950 0.021 0.000 2.608 211 F HA 0.370 4.896 4.527 -0.002 0.000 0.380 211 F C 1.711 177.513 175.800 0.004 0.000 1.083 211 F CA 2.140 60.147 58.000 0.011 0.000 1.266 211 F CB 1.319 40.326 39.000 0.013 0.000 1.076 211 F HN 1.181 nan 8.300 nan 0.000 0.574 212 G N 2.075 110.933 108.800 0.098 0.000 2.241 212 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.244 212 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.244 212 G C 0.919 175.829 174.900 0.018 0.000 0.998 212 G CA 0.506 45.643 45.100 0.062 0.000 0.621 212 G HN 0.662 nan 8.290 nan 0.000 0.519 213 T N -1.088 113.467 114.554 0.002 0.000 3.205 213 T HA 0.564 4.913 4.350 -0.002 0.000 0.238 213 T C -0.130 174.544 174.700 -0.043 0.000 0.974 213 T CA 1.375 63.470 62.100 -0.009 0.000 1.246 213 T CB 0.407 69.282 68.868 0.011 0.000 1.007 213 T HN 0.962 nan 8.240 nan 0.000 0.414 214 L N 1.626 122.805 121.223 -0.073 0.000 2.710 214 L HA 0.592 4.931 4.340 -0.002 0.000 0.262 214 L C -2.055 174.717 176.870 -0.165 0.000 0.940 214 L CA -0.514 54.263 54.840 -0.105 0.000 0.944 214 L CB 1.669 43.691 42.059 -0.061 0.000 1.348 214 L HN -0.040 nan 8.230 nan 0.000 0.425 215 V N 3.092 122.866 119.914 -0.233 0.000 2.540 215 V HA 0.561 4.679 4.120 -0.002 0.000 0.302 215 V C 0.073 176.038 176.094 -0.215 0.000 1.035 215 V CA -0.543 61.575 62.300 -0.304 0.000 0.873 215 V CB 1.965 33.468 31.823 -0.534 0.000 0.992 215 V HN 0.782 nan 8.190 nan 0.000 0.428 216 S N 4.108 119.719 115.700 -0.148 0.000 2.411 216 S HA 0.520 4.989 4.470 -0.002 0.000 0.304 216 S C 0.104 174.633 174.600 -0.119 0.000 1.098 216 S CA -0.280 57.850 58.200 -0.115 0.000 1.068 216 S CB -0.199 62.987 63.200 -0.022 0.000 1.032 216 S HN 1.014 nan 8.310 nan 0.000 0.511 217 T N 1.360 115.813 114.554 -0.169 0.000 2.907 217 T HA 0.620 4.968 4.350 -0.002 0.000 0.292 217 T C 0.251 174.846 174.700 -0.175 0.000 1.043 217 T CA -0.618 61.383 62.100 -0.165 0.000 1.003 217 T CB 1.292 70.042 68.868 -0.196 0.000 1.084 217 T HN 0.472 nan 8.240 nan 0.000 0.483 218 S N 0.489 116.110 115.700 -0.132 0.000 3.635 218 S HA -0.185 4.284 4.470 -0.002 0.000 0.328 218 S C 0.292 174.910 174.600 0.031 0.000 1.135 218 S CA 0.882 59.043 58.200 -0.065 0.000 0.942 218 S CB -2.111 61.005 63.200 -0.140 0.000 0.930 218 S HN 0.984 nan 8.310 nan 0.000 0.512 219 N N -0.423 118.318 118.700 0.068 0.000 2.379 219 N HA 0.564 5.303 4.740 -0.002 0.000 0.260 219 N C 0.084 175.685 175.510 0.152 0.000 1.254 219 N CA 0.320 53.488 53.050 0.197 0.000 0.958 219 N CB 0.912 39.478 38.487 0.132 0.000 1.208 219 N HN 0.265 nan 8.380 nan 0.000 0.532 220 T N -0.514 114.115 114.554 0.126 0.000 2.754 220 T HA 0.391 4.740 4.350 -0.002 0.000 0.296 220 T C -1.656 172.933 174.700 -0.186 0.000 1.205 220 T CA -0.477 61.580 62.100 -0.071 0.000 1.009 220 T CB 0.224 69.155 68.868 0.106 0.000 1.368 220 T HN 0.329 nan 8.240 nan 0.000 0.509 221 Y N 1.224 121.591 120.300 0.111 0.000 2.403 221 Y HA 0.332 4.881 4.550 -0.002 0.000 0.323 221 Y C 1.490 177.410 175.900 0.034 0.000 1.226 221 Y CA -0.596 57.556 58.100 0.085 0.000 1.235 221 Y CB 0.739 39.244 38.460 0.076 0.000 1.248 221 Y HN 0.706 nan 8.280 nan 0.000 0.489 222 D N -0.761 119.751 120.400 0.187 0.000 2.340 222 D HA 0.122 4.761 4.640 -0.002 0.000 0.220 222 D C 1.541 177.884 176.300 0.073 0.000 1.039 222 D CA 0.673 54.720 54.000 0.080 0.000 0.866 222 D CB 0.129 40.955 40.800 0.044 0.000 0.913 222 D HN 0.850 nan 8.370 nan 0.000 0.523 223 G N 0.302 109.166 108.800 0.105 0.000 2.195 223 G HA2 -0.367 3.591 3.960 -0.002 0.000 0.246 223 G HA3 -0.367 3.591 3.960 -0.002 0.000 0.246 223 G C 1.227 176.140 174.900 0.022 0.000 0.984 223 G CA 0.799 45.929 45.100 0.049 0.000 0.633 223 G HN 0.661 nan 8.290 nan 0.000 0.525 224 S N -0.079 115.641 115.700 0.033 0.000 2.447 224 S HA 0.335 4.804 4.470 -0.002 0.000 0.233 224 S C 2.461 177.062 174.600 0.002 0.000 1.006 224 S CA 1.683 59.893 58.200 0.017 0.000 0.957 224 S CB -0.157 63.057 63.200 0.023 0.000 0.773 224 S HN 2.445 nan 8.310 nan 0.000 0.507 225 G N 0.137 108.928 108.800 -0.015 0.000 2.157 225 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.248 225 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.248 225 G C -0.349 174.533 174.900 -0.030 0.000 0.979 225 G CA 0.323 45.392 45.100 -0.051 0.000 0.650 225 G HN 0.868 nan 8.290 nan 0.000 0.529 226 L N 0.238 121.454 121.223 -0.011 0.000 2.431 226 L HA 0.849 5.188 4.340 -0.002 0.000 0.266 226 L C -0.765 176.094 176.870 -0.018 0.000 0.978 226 L CA -1.102 53.707 54.840 -0.051 0.000 0.822 226 L CB 2.493 44.516 42.059 -0.059 0.000 1.310 226 L HN 0.177 nan 8.230 nan 0.000 0.409 227 V N 2.741 122.608 119.914 -0.077 0.000 2.577 227 V HA 0.665 4.784 4.120 -0.002 0.000 0.303 227 V C -0.328 175.684 176.094 -0.136 0.000 1.042 227 V CA -0.226 62.041 62.300 -0.055 0.000 0.872 227 V CB 2.150 33.942 31.823 -0.051 0.000 0.998 227 V HN 0.885 nan 8.190 nan 0.000 0.423 228 T N 1.994 116.504 114.554 -0.073 0.000 2.856 228 T HA 0.852 5.201 4.350 -0.002 0.000 0.283 228 T C -0.916 173.772 174.700 -0.021 0.000 1.008 228 T CA -0.748 61.316 62.100 -0.060 0.000 0.997 228 T CB 1.836 70.681 68.868 -0.038 0.000 0.992 228 T HN 0.348 nan 8.240 nan 0.000 0.454 229 V N 2.538 122.459 119.914 0.012 0.000 2.569 229 V HA 0.485 4.604 4.120 -0.002 0.000 0.301 229 V C -0.421 175.741 176.094 0.112 0.000 1.044 229 V CA -0.790 61.544 62.300 0.057 0.000 0.874 229 V CB 1.630 33.475 31.823 0.037 0.000 1.002 229 V HN 1.061 nan 8.190 nan 0.000 0.424 230 E N 2.533 122.778 120.200 0.076 0.000 2.133 230 E HA 0.615 4.964 4.350 -0.002 0.000 0.274 230 E C -0.937 175.702 176.600 0.064 0.000 0.930 230 E CA -0.148 56.289 56.400 0.061 0.000 0.770 230 E CB 1.726 31.439 29.700 0.021 0.000 1.104 230 E HN 0.719 nan 8.360 nan 0.000 0.403 231 T N 2.208 116.806 114.554 0.073 0.000 2.900 231 T HA 0.148 4.497 4.350 -0.002 0.000 0.295 231 T C 0.298 174.992 174.700 -0.010 0.000 1.044 231 T CA -0.652 61.477 62.100 0.047 0.000 0.995 231 T CB 1.157 70.071 68.868 0.076 0.000 1.072 231 T HN 0.578 nan 8.240 nan 0.000 0.473 232 D N 1.413 121.765 120.400 -0.081 0.000 2.305 232 D HA 0.047 4.686 4.640 -0.002 0.000 0.206 232 D C 0.373 176.414 176.300 -0.433 0.000 0.974 232 D CA 0.706 54.550 54.000 -0.260 0.000 0.871 232 D CB 0.097 40.691 40.800 -0.345 0.000 0.947 232 D HN 0.515 nan 8.370 nan 0.000 0.516 233 H N -0.573 118.528 119.070 0.051 0.000 2.949 233 H HA 0.409 4.964 4.556 -0.002 0.000 0.356 233 H C -2.520 172.828 175.328 0.034 0.000 1.212 233 H CA -2.021 54.059 56.048 0.053 0.000 1.136 233 H CB 1.224 31.032 29.762 0.077 0.000 1.869 233 H HN -0.198 nan 8.280 nan 0.000 0.556 234 P HA -0.038 nan 4.420 nan 0.000 0.260 234 P C -0.616 176.700 177.300 0.026 0.000 1.185 234 P CA 0.248 63.327 63.100 -0.034 0.000 0.763 234 P CB 0.256 31.825 31.700 -0.218 0.000 0.776 235 L N 5.550 126.762 121.223 -0.019 0.000 2.356 235 L HA 0.446 4.785 4.340 -0.002 0.000 0.277 235 L C -1.155 175.736 176.870 0.036 0.000 0.996 235 L CA -0.928 53.946 54.840 0.056 0.000 0.822 235 L CB 1.593 43.700 42.059 0.080 0.000 1.256 235 L HN 0.117 nan 8.230 nan 0.000 0.413 236 L N 6.113 127.405 121.223 0.115 0.000 2.315 236 L HA 0.276 4.615 4.340 -0.002 0.000 0.283 236 L C -0.904 176.102 176.870 0.227 0.000 1.089 236 L CA 0.289 55.215 54.840 0.142 0.000 0.833 236 L CB 0.397 42.569 42.059 0.188 0.000 1.170 236 L HN 0.720 nan 8.230 nan 0.000 0.442 237 W N 6.599 127.938 121.300 0.064 0.000 2.390 237 W HA 0.465 5.124 4.660 -0.002 0.000 0.312 237 W C -1.075 175.555 176.519 0.185 0.000 1.123 237 W CA -0.583 56.839 57.345 0.129 0.000 1.202 237 W CB 1.576 31.134 29.460 0.163 0.000 1.251 237 W HN 0.553 nan 8.180 nan 0.000 0.511 238 T N 7.663 121.896 114.554 -0.535 0.000 2.893 238 T HA 0.670 5.019 4.350 -0.002 0.000 0.293 238 T C -0.450 173.810 174.700 -0.734 0.000 1.027 238 T CA -0.685 61.187 62.100 -0.380 0.000 0.988 238 T CB 1.030 69.911 68.868 0.022 0.000 1.043 238 T HN 0.580 nan 8.240 nan 0.000 0.461 239 M N 2.766 122.041 119.600 -0.542 0.000 2.569 239 M HA 0.861 5.340 4.480 -0.002 0.000 0.279 239 M C -1.040 174.636 176.300 -1.040 0.000 1.253 239 M CA -1.218 53.643 55.300 -0.732 0.000 0.867 239 M CB 1.634 34.021 32.600 -0.354 0.000 1.727 239 M HN 0.590 nan 8.290 nan 0.000 0.467 240 A N 2.323 124.233 122.820 -1.517 0.000 2.340 240 A HA 0.790 5.108 4.320 -0.002 0.000 0.268 240 A C -0.608 176.667 177.584 -0.515 0.000 1.100 240 A CA -0.617 50.603 52.037 -1.361 0.000 0.803 240 A CB 0.293 18.247 19.000 -1.742 0.000 1.043 240 A HN 0.806 nan 8.150 nan 0.000 0.488 241 I N 1.396 121.793 120.570 -0.288 0.000 2.404 241 I HA 0.252 4.421 4.170 -0.002 0.000 0.293 241 I C 0.408 176.471 176.117 -0.089 0.000 0.992 241 I CA -0.643 60.574 61.300 -0.138 0.000 1.149 241 I CB 1.764 39.723 38.000 -0.069 0.000 1.315 241 I HN 0.708 nan 8.210 nan 0.000 0.446 242 K N 4.322 124.679 120.400 -0.072 0.000 2.527 242 K HA 0.026 4.345 4.320 -0.002 0.000 0.278 242 K C 0.780 177.372 176.600 -0.013 0.000 0.981 242 K CA 0.292 56.555 56.287 -0.039 0.000 1.009 242 K CB 0.511 32.988 32.500 -0.039 0.000 0.895 242 K HN 0.832 nan 8.250 nan 0.000 0.493 243 S N 0.000 115.703 115.700 0.005 0.000 2.498 243 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 243 S CA 0.000 58.211 58.200 0.018 0.000 1.107 243 S CB 0.000 63.210 63.200 0.017 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517