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 1p8v_1_A DATA FIRST_RESID 1 DATA SEQUENCE HPIcEVSKVA SHLEVNcDKR DLTALPPDLP KDTTILHLSE NLLYTFSLAT DATA SEQUENCE LMPYTRLTQL NLDRCELTKL QVDGTLPVLG TLDLSHNQLQ SLPLLGQTLP DATA SEQUENCE ALTVLDVSFN RLTSLPLGAL RGLGELQELY LKGNELKTLP PGLLTPTPKL DATA SEQUENCE EKLSLANNNL TELPAGLLNG LENLDTLLLQ ENSLYTIPKG FFGSHLLPFA DATA SEQUENCE FLHGNPWLcN cEILYFRRWL QDNAENVYVW KQGVDVKAMT SNVASVQcDN DATA SEQUENCE SDKFPVYKYP GKGcPTLGDE GDTDLXDY 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.338 175.328 0.016 0.000 0.993 1 H CA 0.000 56.060 56.048 0.019 0.000 1.023 1 H CB 0.000 29.773 29.762 0.018 0.000 1.292 2 P HA 0.179 nan 4.420 nan 0.000 0.221 2 P C 0.846 178.067 177.300 -0.132 0.000 1.155 2 P CA 0.951 63.875 63.100 -0.294 0.000 0.812 2 P CB 0.666 32.170 31.700 -0.325 0.000 0.801 3 I N -2.526 118.015 120.570 -0.049 0.000 3.445 3 I HA 0.050 4.220 4.170 0.000 0.000 0.288 3 I C 0.408 176.657 176.117 0.219 0.000 1.198 3 I CA 0.191 61.578 61.300 0.146 0.000 1.417 3 I CB 0.043 38.152 38.000 0.182 0.000 1.205 3 I HN -0.129 nan 8.210 nan 0.000 0.448 4 c N 1.018 119.863 118.600 0.407 0.000 2.397 4 c HA 0.369 4.939 4.570 0.000 0.000 0.343 4 c C 0.453 174.616 174.090 0.122 0.000 1.188 4 c CA -0.790 55.627 56.329 0.147 0.000 1.992 4 c CB 1.346 43.845 42.510 -0.019 0.000 2.358 4 c HN 0.321 nan 8.230 nan 0.000 0.518 5 E N 1.005 121.240 120.200 0.058 0.000 2.194 5 E HA 0.434 4.784 4.350 0.000 0.000 0.284 5 E C -1.215 175.405 176.600 0.034 0.000 1.035 5 E CA -0.153 56.276 56.400 0.048 0.000 0.836 5 E CB 0.683 30.400 29.700 0.029 0.000 1.070 5 E HN 0.531 nan 8.360 nan 0.000 0.401 6 V N 4.361 124.300 119.914 0.042 0.000 2.370 6 V HA 0.307 4.427 4.120 0.000 0.000 0.279 6 V C -0.233 175.880 176.094 0.031 0.000 1.029 6 V CA -0.469 61.848 62.300 0.029 0.000 0.870 6 V CB 1.399 33.245 31.823 0.039 0.000 0.984 6 V HN 0.661 nan 8.190 nan 0.000 0.451 7 S N 3.821 119.538 115.700 0.029 0.000 2.634 7 S HA 0.604 5.074 4.470 0.000 0.000 0.296 7 S C -0.568 174.055 174.600 0.038 0.000 1.104 7 S CA -0.927 57.293 58.200 0.032 0.000 0.920 7 S CB 2.076 65.295 63.200 0.031 0.000 1.111 7 S HN 0.666 nan 8.310 nan 0.000 0.493 8 K N 2.249 122.673 120.400 0.039 0.000 2.527 8 K HA 0.462 4.782 4.320 0.000 0.000 0.240 8 K C -1.591 175.039 176.600 0.050 0.000 0.989 8 K CA -0.304 56.011 56.287 0.046 0.000 0.985 8 K CB 0.675 33.196 32.500 0.036 0.000 1.221 8 K HN 0.415 nan 8.250 nan 0.000 0.458 9 V N 3.960 123.917 119.914 0.072 0.000 2.304 9 V HA 0.414 4.534 4.120 0.000 0.000 0.269 9 V C 0.698 176.848 176.094 0.093 0.000 1.036 9 V CA 0.187 62.532 62.300 0.074 0.000 0.840 9 V CB -0.248 31.621 31.823 0.076 0.000 1.036 9 V HN 1.076 nan 8.190 nan 0.000 0.466 10 A N 5.205 128.058 122.820 0.056 0.000 5.457 10 A HA -0.234 4.086 4.320 0.000 0.000 0.283 10 A C 1.580 179.173 177.584 0.015 0.000 2.087 10 A CA 1.166 53.225 52.037 0.036 0.000 0.716 10 A CB -2.026 17.004 19.000 0.050 0.000 1.174 10 A HN 0.847 nan 8.150 nan 0.000 0.356 11 S N 0.685 116.363 115.700 -0.035 0.000 2.593 11 S HA 0.157 4.627 4.470 0.000 0.000 0.217 11 S C 0.625 175.161 174.600 -0.108 0.000 0.966 11 S CA 0.374 58.524 58.200 -0.084 0.000 0.914 11 S CB -0.239 62.880 63.200 -0.135 0.000 0.776 11 S HN 0.611 nan 8.310 nan 0.000 0.523 12 H N 0.794 119.868 119.070 0.006 0.000 2.562 12 H HA 0.330 4.886 4.556 0.000 0.000 0.352 12 H C -0.508 174.821 175.328 0.002 0.000 1.125 12 H CA -0.335 55.714 56.048 0.002 0.000 1.379 12 H CB 1.076 30.838 29.762 0.001 0.000 1.464 12 H HN 0.081 nan 8.280 nan 0.000 0.563 13 L N 3.146 124.463 121.223 0.157 0.000 2.337 13 L HA 0.210 4.550 4.340 0.000 0.000 0.269 13 L C 0.056 176.950 176.870 0.041 0.000 1.018 13 L CA -0.211 54.675 54.840 0.076 0.000 0.876 13 L CB 0.713 42.804 42.059 0.053 0.000 1.236 13 L HN 0.575 nan 8.230 nan 0.000 0.436 14 E N 3.668 123.884 120.200 0.028 0.000 2.044 14 E HA 0.368 4.718 4.350 0.000 0.000 0.282 14 E C -1.224 175.373 176.600 -0.005 0.000 1.031 14 E CA -0.512 55.881 56.400 -0.011 0.000 0.824 14 E CB 0.957 30.670 29.700 0.023 0.000 1.076 14 E HN 0.454 nan 8.360 nan 0.000 0.395 15 V N 5.496 125.375 119.914 -0.058 0.000 2.406 15 V HA 0.171 4.292 4.120 0.000 0.000 0.272 15 V C 0.198 176.285 176.094 -0.013 0.000 1.043 15 V CA -0.723 61.539 62.300 -0.064 0.000 0.915 15 V CB 1.187 32.919 31.823 -0.151 0.000 0.988 15 V HN 0.616 nan 8.190 nan 0.000 0.466 16 N N 3.873 122.592 118.700 0.031 0.000 2.476 16 N HA 0.274 5.014 4.740 0.000 0.000 0.257 16 N C -0.513 175.010 175.510 0.022 0.000 0.970 16 N CA -0.351 52.745 53.050 0.077 0.000 0.938 16 N CB 1.597 40.119 38.487 0.059 0.000 1.144 16 N HN 0.702 nan 8.380 nan 0.000 0.500 17 c N 2.087 120.696 118.600 0.015 0.000 2.557 17 c HA 0.328 4.898 4.570 0.000 0.000 0.281 17 c C 0.071 174.158 174.090 -0.005 0.000 1.490 17 c CA -0.962 55.366 56.329 -0.001 0.000 1.771 17 c CB -1.322 41.175 42.510 -0.022 0.000 2.887 17 c HN 0.525 nan 8.230 nan 0.000 0.527 18 D N 1.766 122.160 120.400 -0.010 0.000 2.362 18 D HA 0.088 4.728 4.640 0.000 0.000 0.242 18 D C 0.209 176.490 176.300 -0.032 0.000 1.132 18 D CA 0.380 54.360 54.000 -0.033 0.000 0.907 18 D CB 0.580 41.342 40.800 -0.065 0.000 1.195 18 D HN 0.385 nan 8.370 nan 0.000 0.429 19 K N 1.506 121.883 120.400 -0.039 0.000 4.789 19 K HA -0.237 4.083 4.320 0.000 0.000 0.290 19 K C 0.093 176.681 176.600 -0.019 0.000 0.798 19 K CA 0.533 56.800 56.287 -0.034 0.000 0.860 19 K CB -0.871 31.606 32.500 -0.039 0.000 1.852 19 K HN 0.394 nan 8.250 nan 0.000 0.413 20 R N 1.071 121.564 120.500 -0.011 0.000 2.615 20 R HA 0.034 4.374 4.340 0.000 0.000 0.448 20 R C -0.789 175.515 176.300 0.006 0.000 1.009 20 R CA -0.688 55.413 56.100 0.002 0.000 1.111 20 R CB 0.316 30.625 30.300 0.014 0.000 1.461 20 R HN 0.338 nan 8.270 nan 0.000 0.587 21 D N 1.934 122.333 120.400 -0.002 0.000 2.704 21 D HA -0.177 4.463 4.640 0.000 0.000 0.232 21 D C -0.453 175.856 176.300 0.015 0.000 1.183 21 D CA 1.061 55.063 54.000 0.004 0.000 0.647 21 D CB -0.866 39.941 40.800 0.012 0.000 1.013 21 D HN 0.325 nan 8.370 nan 0.000 0.415 22 L N -0.132 121.096 121.223 0.010 0.000 2.357 22 L HA 0.385 4.725 4.340 0.000 0.000 0.273 22 L C 1.905 178.791 176.870 0.027 0.000 1.080 22 L CA -0.030 54.826 54.840 0.027 0.000 0.803 22 L CB 1.316 43.393 42.059 0.030 0.000 1.174 22 L HN 0.096 nan 8.230 nan 0.000 0.443 23 T N -1.937 112.650 114.554 0.055 0.000 3.043 23 T HA 0.633 4.983 4.350 0.000 0.000 0.272 23 T C 0.037 174.795 174.700 0.097 0.000 0.990 23 T CA 0.116 62.261 62.100 0.075 0.000 0.897 23 T CB 0.526 69.456 68.868 0.103 0.000 1.111 23 T HN 0.657 nan 8.240 nan 0.000 0.529 24 A N 0.813 123.692 122.820 0.099 0.000 2.586 24 A HA 0.676 4.996 4.320 0.000 0.000 0.290 24 A C -1.606 176.064 177.584 0.142 0.000 1.086 24 A CA -1.042 51.069 52.037 0.122 0.000 0.665 24 A CB 0.503 19.552 19.000 0.082 0.000 1.279 24 A HN 0.396 nan 8.150 nan 0.000 0.423 25 L N 1.736 123.061 121.223 0.171 0.000 2.477 25 L HA 0.456 4.796 4.340 0.000 0.000 0.272 25 L C -2.160 174.780 176.870 0.118 0.000 1.157 25 L CA -0.907 54.042 54.840 0.182 0.000 0.889 25 L CB -0.200 41.974 42.059 0.192 0.000 1.158 25 L HN 0.425 nan 8.230 nan 0.000 0.473 26 P HA 0.121 nan 4.420 nan 0.000 0.264 26 P C -2.517 174.869 177.300 0.144 0.000 1.193 26 P CA -0.604 62.570 63.100 0.124 0.000 0.763 26 P CB -0.122 31.657 31.700 0.130 0.000 0.810 27 P HA 0.055 nan 4.420 nan 0.000 0.277 27 P C -0.648 176.793 177.300 0.235 0.000 1.240 27 P CA 0.066 63.264 63.100 0.164 0.000 0.798 27 P CB 0.554 32.321 31.700 0.112 0.000 0.979 28 D N 0.095 120.628 120.400 0.221 0.000 2.956 28 D HA -0.147 4.493 4.640 0.000 0.000 0.240 28 D C -0.137 176.341 176.300 0.298 0.000 1.141 28 D CA 0.833 54.976 54.000 0.238 0.000 0.820 28 D CB -1.379 39.529 40.800 0.180 0.000 0.988 28 D HN 0.350 nan 8.370 nan 0.000 0.417 29 L N 0.059 121.434 121.223 0.253 0.000 2.387 29 L HA 0.426 4.766 4.340 0.000 0.000 0.266 29 L C -1.656 175.316 176.870 0.170 0.000 1.059 29 L CA -1.973 52.868 54.840 0.002 0.000 0.801 29 L CB 0.459 42.338 42.059 -0.301 0.000 1.223 29 L HN -0.186 nan 8.230 nan 0.000 0.456 30 P HA -0.071 nan 4.420 nan 0.000 0.260 30 P C 0.040 177.467 177.300 0.211 0.000 1.172 30 P CA 0.323 63.487 63.100 0.107 0.000 0.760 30 P CB 0.415 32.139 31.700 0.040 0.000 0.773 31 K N 2.955 123.472 120.400 0.194 0.000 2.211 31 K HA -0.155 4.165 4.320 0.000 0.000 0.204 31 K C 0.278 176.984 176.600 0.177 0.000 1.047 31 K CA 1.333 57.731 56.287 0.186 0.000 0.935 31 K CB 0.019 32.564 32.500 0.075 0.000 0.728 31 K HN 0.423 nan 8.250 nan 0.000 0.452 32 D N 0.889 121.363 120.400 0.124 0.000 2.395 32 D HA 0.008 4.648 4.640 0.000 0.000 0.226 32 D C -0.398 175.952 176.300 0.084 0.000 1.146 32 D CA 0.176 54.231 54.000 0.091 0.000 0.830 32 D CB 0.401 41.236 40.800 0.059 0.000 0.958 32 D HN 0.040 nan 8.370 nan 0.000 0.501 33 T N 0.845 115.453 114.554 0.090 0.000 2.871 33 T HA 0.084 4.434 4.350 0.000 0.000 0.296 33 T C 1.683 176.401 174.700 0.031 0.000 0.998 33 T CA 0.531 62.638 62.100 0.012 0.000 1.162 33 T CB 1.094 69.889 68.868 -0.122 0.000 0.947 33 T HN 0.259 nan 8.240 nan 0.000 0.536 34 T N 0.273 114.849 114.554 0.038 0.000 2.978 34 T HA 0.350 4.700 4.350 0.000 0.000 0.248 34 T C 0.495 175.184 174.700 -0.018 0.000 1.018 34 T CA -0.092 62.056 62.100 0.081 0.000 1.026 34 T CB 0.215 69.238 68.868 0.259 0.000 1.032 34 T HN 0.499 nan 8.240 nan 0.000 0.485 35 I N 1.987 122.492 120.570 -0.108 0.000 2.447 35 I HA 0.558 4.728 4.170 0.000 0.000 0.287 35 I C -1.659 174.266 176.117 -0.321 0.000 1.023 35 I CA -1.296 59.849 61.300 -0.259 0.000 1.083 35 I CB 2.389 40.191 38.000 -0.330 0.000 1.245 35 I HN 0.090 nan 8.210 nan 0.000 0.434 36 L N 7.045 128.042 121.223 -0.377 0.000 2.349 36 L HA 0.500 4.840 4.340 0.000 0.000 0.278 36 L C -1.049 175.580 176.870 -0.402 0.000 0.996 36 L CA -0.186 54.448 54.840 -0.344 0.000 0.825 36 L CB 0.960 42.871 42.059 -0.246 0.000 1.243 36 L HN 0.420 nan 8.230 nan 0.000 0.412 37 H N 7.335 126.334 119.070 -0.118 0.000 2.581 37 H HA 0.402 4.958 4.556 0.000 0.000 0.308 37 H C -0.099 175.159 175.328 -0.117 0.000 1.040 37 H CA -0.244 55.738 56.048 -0.110 0.000 1.231 37 H CB 1.779 31.487 29.762 -0.089 0.000 1.396 37 H HN 0.652 nan 8.280 nan 0.000 0.467 38 L N 1.953 123.155 121.223 -0.035 0.000 3.066 38 L HA 0.145 4.485 4.340 0.000 0.000 0.265 38 L C 0.416 177.235 176.870 -0.084 0.000 1.232 38 L CA -0.050 54.739 54.840 -0.085 0.000 1.031 38 L CB 0.442 42.392 42.059 -0.182 0.000 1.379 38 L HN 0.274 nan 8.230 nan 0.000 0.563 39 S N 0.391 116.063 115.700 -0.046 0.000 2.568 39 S HA 0.062 4.532 4.470 0.000 0.000 0.282 39 S C 0.702 175.263 174.600 -0.066 0.000 1.338 39 S CA -0.101 58.065 58.200 -0.057 0.000 1.045 39 S CB 0.850 64.024 63.200 -0.044 0.000 0.873 39 S HN 0.400 nan 8.310 nan 0.000 0.516 40 E N 0.500 120.656 120.200 -0.073 0.000 2.442 40 E HA -0.190 4.160 4.350 0.000 0.000 0.256 40 E C -0.612 175.945 176.600 -0.073 0.000 1.095 40 E CA 0.363 56.718 56.400 -0.074 0.000 0.747 40 E CB -1.220 28.437 29.700 -0.071 0.000 1.310 40 E HN 0.621 nan 8.360 nan 0.000 0.396 41 N N -0.368 118.279 118.700 -0.089 0.000 2.653 41 N HA 0.472 5.212 4.740 0.000 0.000 0.294 41 N C -0.259 175.160 175.510 -0.150 0.000 1.305 41 N CA -0.675 52.321 53.050 -0.090 0.000 0.827 41 N CB 0.874 39.319 38.487 -0.070 0.000 1.415 41 N HN 0.002 nan 8.380 nan 0.000 0.546 42 L N 1.941 123.067 121.223 -0.162 0.000 2.828 42 L HA 0.391 4.731 4.340 0.000 0.000 0.233 42 L C -0.341 176.296 176.870 -0.387 0.000 1.250 42 L CA -0.073 54.557 54.840 -0.349 0.000 1.125 42 L CB -0.270 41.682 42.059 -0.177 0.000 1.432 42 L HN 0.180 nan 8.230 nan 0.000 0.444 43 L N -0.376 120.669 121.223 -0.298 0.000 2.475 43 L HA 0.219 4.559 4.340 0.000 0.000 0.253 43 L C 0.746 177.548 176.870 -0.113 0.000 1.137 43 L CA -0.584 54.198 54.840 -0.096 0.000 1.058 43 L CB -0.383 41.700 42.059 0.040 0.000 1.382 43 L HN 0.309 nan 8.230 nan 0.000 0.416 44 Y N 0.520 120.859 120.300 0.066 0.000 2.283 44 Y HA -0.200 4.350 4.550 0.000 0.000 0.285 44 Y C 1.561 177.504 175.900 0.072 0.000 1.176 44 Y CA 1.073 59.207 58.100 0.057 0.000 1.229 44 Y CB -0.294 38.191 38.460 0.042 0.000 0.975 44 Y HN 0.580 nan 8.280 nan 0.000 0.537 45 T N -3.601 111.077 114.554 0.208 0.000 2.916 45 T HA 0.561 4.911 4.350 0.000 0.000 0.305 45 T C -1.337 173.501 174.700 0.231 0.000 1.119 45 T CA -0.831 61.376 62.100 0.178 0.000 1.008 45 T CB 2.250 71.198 68.868 0.132 0.000 1.129 45 T HN -0.034 nan 8.240 nan 0.000 0.480 46 F N 1.009 120.978 119.950 0.031 0.000 2.608 46 F HA 0.693 5.220 4.527 0.000 0.000 0.309 46 F C -0.736 175.077 175.800 0.022 0.000 1.103 46 F CA -0.495 57.518 58.000 0.022 0.000 0.954 46 F CB 2.460 41.466 39.000 0.010 0.000 1.267 46 F HN 0.790 nan 8.300 nan 0.000 0.444 47 S N 6.129 121.492 115.700 -0.561 0.000 2.640 47 S HA 0.399 4.869 4.470 0.000 0.000 0.320 47 S C 0.867 175.256 174.600 -0.351 0.000 1.097 47 S CA -0.678 57.340 58.200 -0.304 0.000 1.092 47 S CB 0.574 63.635 63.200 -0.232 0.000 0.988 47 S HN 0.782 nan 8.310 nan 0.000 0.470 48 L N 4.109 125.312 121.223 -0.034 0.000 2.129 48 L HA -0.143 4.197 4.340 0.000 0.000 0.212 48 L C 2.884 179.761 176.870 0.011 0.000 1.087 48 L CA 1.634 56.522 54.840 0.080 0.000 0.757 48 L CB -0.767 41.362 42.059 0.116 0.000 0.896 48 L HN 0.821 nan 8.230 nan 0.000 0.434 49 A N 0.395 123.193 122.820 -0.037 0.000 1.986 49 A HA -0.247 4.073 4.320 0.000 0.000 0.220 49 A C 2.386 179.948 177.584 -0.036 0.000 1.171 49 A CA 2.249 54.268 52.037 -0.030 0.000 0.640 49 A CB -0.996 17.979 19.000 -0.042 0.000 0.811 49 A HN 0.560 nan 8.150 nan 0.000 0.451 50 T N -2.255 112.241 114.554 -0.096 0.000 3.077 50 T HA 0.059 4.409 4.350 0.000 0.000 0.269 50 T C 1.335 176.080 174.700 0.076 0.000 1.146 50 T CA 1.284 63.344 62.100 -0.066 0.000 1.091 50 T CB -0.366 68.387 68.868 -0.191 0.000 0.892 50 T HN 0.349 nan 8.240 nan 0.000 0.533 51 L N -0.700 120.598 121.223 0.125 0.000 2.585 51 L HA 0.384 4.724 4.340 0.000 0.000 0.226 51 L C 2.515 179.518 176.870 0.222 0.000 1.113 51 L CA -0.066 54.948 54.840 0.289 0.000 0.876 51 L CB -0.342 41.871 42.059 0.257 0.000 1.072 51 L HN 0.225 nan 8.230 nan 0.000 0.468 52 M N 0.363 120.012 119.600 0.081 0.000 2.195 52 M HA -0.162 4.318 4.480 0.000 0.000 0.260 52 M C -0.483 175.784 176.300 -0.056 0.000 1.066 52 M CA 1.980 57.293 55.300 0.021 0.000 1.089 52 M CB -1.208 31.388 32.600 -0.006 0.000 1.377 52 M HN 0.084 nan 8.290 nan 0.000 0.411 53 P HA -0.127 nan 4.420 nan 0.000 0.228 53 P C -0.499 176.472 177.300 -0.549 0.000 1.151 53 P CA 1.132 63.986 63.100 -0.409 0.000 0.770 53 P CB -0.120 31.232 31.700 -0.581 0.000 0.786 54 Y N -0.711 119.595 120.300 0.011 0.000 2.958 54 Y HA 0.157 4.707 4.550 0.000 0.000 0.336 54 Y C 1.609 177.517 175.900 0.012 0.000 1.160 54 Y CA -0.535 57.572 58.100 0.011 0.000 1.292 54 Y CB -0.523 37.944 38.460 0.011 0.000 1.306 54 Y HN -0.100 nan 8.280 nan 0.000 0.547 55 T N -2.591 112.005 114.554 0.070 0.000 3.139 55 T HA -0.123 4.227 4.350 0.000 0.000 0.267 55 T C 1.402 176.140 174.700 0.062 0.000 1.164 55 T CA 0.920 63.051 62.100 0.052 0.000 1.075 55 T CB -0.081 68.797 68.868 0.016 0.000 0.904 55 T HN 0.342 nan 8.240 nan 0.000 0.540 56 R N -0.372 120.179 120.500 0.086 0.000 2.437 56 R HA 0.456 4.796 4.340 0.000 0.000 0.257 56 R C -0.067 176.280 176.300 0.079 0.000 0.927 56 R CA -0.410 55.733 56.100 0.072 0.000 1.078 56 R CB -0.140 30.200 30.300 0.066 0.000 1.161 56 R HN 0.291 nan 8.270 nan 0.000 0.529 57 L N 0.803 122.081 121.223 0.090 0.000 2.654 57 L HA -0.000 4.340 4.340 0.000 0.000 0.271 57 L C 0.640 177.537 176.870 0.045 0.000 1.169 57 L CA 1.280 56.156 54.840 0.061 0.000 0.947 57 L CB 0.666 42.768 42.059 0.072 0.000 1.232 57 L HN 0.106 nan 8.230 nan 0.000 0.486 58 T N 3.617 118.192 114.554 0.036 0.000 2.990 58 T HA 0.203 4.553 4.350 0.000 0.000 0.249 58 T C 0.025 174.720 174.700 -0.007 0.000 1.039 58 T CA 0.388 62.511 62.100 0.039 0.000 1.036 58 T CB 0.114 69.047 68.868 0.108 0.000 0.994 58 T HN 0.664 nan 8.240 nan 0.000 0.489 59 Q N 0.864 120.626 119.800 -0.063 0.000 2.289 59 Q HA 0.610 4.950 4.340 0.000 0.000 0.270 59 Q C -1.926 173.989 176.000 -0.141 0.000 1.038 59 Q CA -0.730 55.012 55.803 -0.102 0.000 0.812 59 Q CB 2.974 31.620 28.738 -0.154 0.000 1.300 59 Q HN 0.085 nan 8.270 nan 0.000 0.427 60 L N 2.446 123.603 121.223 -0.109 0.000 2.406 60 L HA 0.517 4.857 4.340 0.000 0.000 0.272 60 L C -1.806 174.997 176.870 -0.113 0.000 0.980 60 L CA -0.196 54.568 54.840 -0.128 0.000 0.831 60 L CB 1.781 43.790 42.059 -0.084 0.000 1.253 60 L HN 0.517 nan 8.230 nan 0.000 0.406 61 N N 5.405 124.030 118.700 -0.124 0.000 2.446 61 N HA 0.541 5.281 4.740 0.000 0.000 0.265 61 N C -0.305 175.137 175.510 -0.114 0.000 0.975 61 N CA -0.278 52.736 53.050 -0.060 0.000 0.928 61 N CB 1.669 40.197 38.487 0.068 0.000 1.160 61 N HN 0.621 nan 8.380 nan 0.000 0.495 62 L N 1.335 122.480 121.223 -0.129 0.000 3.202 62 L HA 0.216 4.556 4.340 0.000 0.000 0.278 62 L C -0.113 176.695 176.870 -0.104 0.000 1.268 62 L CA -0.401 54.324 54.840 -0.191 0.000 1.034 62 L CB -0.095 41.789 42.059 -0.292 0.000 1.407 62 L HN 0.587 nan 8.230 nan 0.000 0.581 63 D N 0.709 121.082 120.400 -0.046 0.000 2.339 63 D HA 0.073 4.713 4.640 0.000 0.000 0.245 63 D C 0.132 176.429 176.300 -0.005 0.000 1.115 63 D CA -0.403 53.602 54.000 0.010 0.000 0.917 63 D CB 0.755 41.591 40.800 0.059 0.000 1.192 63 D HN 0.073 nan 8.370 nan 0.000 0.428 64 R N 0.505 121.025 120.500 0.033 0.000 3.336 64 R HA -0.144 4.196 4.340 0.000 0.000 0.260 64 R C -0.246 176.019 176.300 -0.059 0.000 1.032 64 R CA 0.316 56.410 56.100 -0.009 0.000 0.693 64 R CB -2.599 27.668 30.300 -0.056 0.000 1.134 64 R HN 0.519 nan 8.270 nan 0.000 0.433 65 C N 0.409 119.665 119.300 -0.072 0.000 3.115 65 C HA 0.135 4.595 4.460 0.000 0.000 0.277 65 C C 0.756 175.633 174.990 -0.189 0.000 1.460 65 C CA -0.379 58.560 59.018 -0.133 0.000 1.789 65 C CB -0.038 27.619 27.740 -0.138 0.000 2.674 65 C HN 0.603 nan 8.230 nan 0.000 0.582 66 E N 0.030 120.154 120.200 -0.126 0.000 2.722 66 E HA -0.207 4.143 4.350 0.000 0.000 0.265 66 E C -0.058 176.519 176.600 -0.038 0.000 1.081 66 E CA 0.520 56.856 56.400 -0.106 0.000 0.781 66 E CB -1.585 27.928 29.700 -0.310 0.000 1.372 66 E HN 0.676 nan 8.360 nan 0.000 0.423 67 L N 1.131 122.342 121.223 -0.020 0.000 2.513 67 L HA 0.009 4.349 4.340 0.000 0.000 0.272 67 L C 1.894 178.808 176.870 0.073 0.000 1.187 67 L CA 1.580 56.441 54.840 0.034 0.000 0.895 67 L CB 0.315 42.387 42.059 0.022 0.000 1.147 67 L HN 0.256 nan 8.230 nan 0.000 0.483 68 T N -0.818 113.799 114.554 0.104 0.000 2.986 68 T HA 0.148 4.498 4.350 0.000 0.000 0.264 68 T C 0.231 174.977 174.700 0.076 0.000 0.964 68 T CA -0.361 61.793 62.100 0.091 0.000 0.895 68 T CB 0.404 69.337 68.868 0.108 0.000 1.163 68 T HN 0.473 nan 8.240 nan 0.000 0.517 69 K N 0.687 121.139 120.400 0.087 0.000 2.588 69 K HA 0.572 4.892 4.320 0.000 0.000 0.250 69 K C -2.342 174.313 176.600 0.093 0.000 0.972 69 K CA -0.951 55.382 56.287 0.076 0.000 0.821 69 K CB 2.095 34.637 32.500 0.071 0.000 1.249 69 K HN 0.122 nan 8.250 nan 0.000 0.442 70 L N 4.014 125.286 121.223 0.082 0.000 2.316 70 L HA 0.373 4.713 4.340 0.000 0.000 0.280 70 L C -0.675 176.242 176.870 0.079 0.000 1.006 70 L CA -0.081 54.823 54.840 0.107 0.000 0.836 70 L CB 1.604 43.722 42.059 0.098 0.000 1.221 70 L HN 0.722 nan 8.230 nan 0.000 0.418 71 Q N 3.170 123.013 119.800 0.071 0.000 2.304 71 Q HA 0.463 4.803 4.340 0.000 0.000 0.260 71 Q C -1.227 174.796 176.000 0.037 0.000 0.965 71 Q CA -0.296 55.528 55.803 0.035 0.000 0.898 71 Q CB 1.069 29.809 28.738 0.003 0.000 1.196 71 Q HN 0.602 nan 8.270 nan 0.000 0.402 72 V N 5.674 125.605 119.914 0.028 0.000 2.289 72 V HA 0.330 4.450 4.120 0.000 0.000 0.272 72 V C -0.690 175.413 176.094 0.015 0.000 1.026 72 V CA -0.570 61.747 62.300 0.028 0.000 0.807 72 V CB 0.876 32.717 31.823 0.030 0.000 1.044 72 V HN 0.786 nan 8.190 nan 0.000 0.443 73 D N 2.160 122.565 120.400 0.009 0.000 2.493 73 D HA 0.701 5.341 4.640 0.000 0.000 0.239 73 D C 0.645 176.947 176.300 0.005 0.000 1.049 73 D CA 0.418 54.420 54.000 0.002 0.000 1.008 73 D CB 2.446 43.241 40.800 -0.008 0.000 1.398 73 D HN 0.656 nan 8.370 nan 0.000 0.513 74 G N 0.441 109.242 108.800 0.002 0.000 2.575 74 G HA2 -0.086 3.874 3.960 0.000 0.000 0.267 74 G HA3 -0.086 3.874 3.960 0.000 0.000 0.267 74 G C -0.306 174.601 174.900 0.011 0.000 1.264 74 G CA 0.403 45.505 45.100 0.004 0.000 0.935 74 G HN 1.028 nan 8.290 nan 0.000 0.568 75 T N -2.990 111.573 114.554 0.014 0.000 3.012 75 T HA 0.599 4.949 4.350 0.000 0.000 0.330 75 T C -0.586 174.131 174.700 0.028 0.000 1.321 75 T CA -0.663 61.449 62.100 0.020 0.000 1.067 75 T CB 1.618 70.494 68.868 0.014 0.000 1.235 75 T HN 1.128 nan 8.240 nan 0.000 0.479 76 L N 3.794 125.038 121.223 0.035 0.000 2.371 76 L HA 0.358 4.698 4.340 0.000 0.000 0.262 76 L C -1.293 175.597 176.870 0.034 0.000 1.054 76 L CA -2.365 52.501 54.840 0.044 0.000 0.924 76 L CB 1.333 43.426 42.059 0.056 0.000 1.295 76 L HN 0.533 nan 8.230 nan 0.000 0.441 77 P HA -0.194 nan 4.420 nan 0.000 0.218 77 P C 0.932 178.247 177.300 0.025 0.000 1.146 77 P CA 1.474 64.588 63.100 0.023 0.000 0.820 77 P CB 0.280 31.991 31.700 0.020 0.000 0.778 78 V N -5.365 114.568 119.914 0.031 0.000 3.252 78 V HA 0.308 4.428 4.120 0.000 0.000 0.320 78 V C 0.451 176.565 176.094 0.034 0.000 1.459 78 V CA -0.865 61.454 62.300 0.032 0.000 1.095 78 V CB -0.577 31.266 31.823 0.034 0.000 0.997 78 V HN -0.147 nan 8.190 nan 0.000 0.469 79 L N 2.934 124.177 121.223 0.033 0.000 2.500 79 L HA 0.633 4.973 4.340 0.000 0.000 0.272 79 L C 1.323 178.207 176.870 0.024 0.000 1.149 79 L CA 1.413 56.270 54.840 0.028 0.000 0.897 79 L CB 1.030 43.106 42.059 0.030 0.000 1.178 79 L HN 0.259 nan 8.230 nan 0.000 0.473 80 G N 2.747 111.560 108.800 0.022 0.000 2.762 80 G HA2 0.076 4.036 3.960 0.000 0.000 0.209 80 G HA3 0.076 4.036 3.960 0.000 0.000 0.209 80 G C 0.257 175.169 174.900 0.020 0.000 1.134 80 G CA 0.217 45.331 45.100 0.023 0.000 0.781 80 G HN 0.546 nan 8.290 nan 0.000 0.528 81 T N 0.625 115.185 114.554 0.011 0.000 2.848 81 T HA 0.569 4.919 4.350 0.000 0.000 0.285 81 T C -1.728 172.972 174.700 -0.000 0.000 0.995 81 T CA -0.314 61.792 62.100 0.011 0.000 0.970 81 T CB 2.403 71.273 68.868 0.003 0.000 0.976 81 T HN 0.066 nan 8.240 nan 0.000 0.441 82 L N 3.374 124.603 121.223 0.011 0.000 2.406 82 L HA 0.656 4.996 4.340 0.000 0.000 0.272 82 L C -1.522 175.353 176.870 0.010 0.000 0.980 82 L CA -0.467 54.373 54.840 0.001 0.000 0.831 82 L CB 1.833 43.896 42.059 0.007 0.000 1.253 82 L HN 0.478 nan 8.230 nan 0.000 0.406 83 D N 4.809 125.205 120.400 -0.006 0.000 2.414 83 D HA 0.359 4.999 4.640 0.000 0.000 0.232 83 D C -0.092 176.202 176.300 -0.010 0.000 1.070 83 D CA -0.067 53.936 54.000 0.006 0.000 0.839 83 D CB 1.091 41.898 40.800 0.011 0.000 1.079 83 D HN 0.648 nan 8.370 nan 0.000 0.521 84 L N 2.428 123.651 121.223 -0.001 0.000 2.959 84 L HA 0.150 4.490 4.340 0.000 0.000 0.259 84 L C 0.932 177.806 176.870 0.006 0.000 1.185 84 L CA -0.334 54.502 54.840 -0.008 0.000 0.998 84 L CB 0.210 42.265 42.059 -0.006 0.000 1.337 84 L HN 0.283 nan 8.230 nan 0.000 0.555 85 S N -1.007 114.704 115.700 0.018 0.000 2.576 85 S HA 0.053 4.523 4.470 0.000 0.000 0.272 85 S C 0.534 175.182 174.600 0.080 0.000 1.352 85 S CA -0.124 58.078 58.200 0.004 0.000 1.021 85 S CB 0.172 63.377 63.200 0.010 0.000 0.887 85 S HN 0.450 nan 8.310 nan 0.000 0.542 86 H N 0.733 119.884 119.070 0.135 0.000 2.765 86 H HA -0.105 4.451 4.556 0.000 0.000 0.332 86 H C -0.266 175.083 175.328 0.035 0.000 1.180 86 H CA 0.865 56.966 56.048 0.088 0.000 1.142 86 H CB -1.981 27.791 29.762 0.016 0.000 1.576 86 H HN 0.692 nan 8.280 nan 0.000 0.420 87 N N 0.111 118.872 118.700 0.103 0.000 3.343 87 N HA 0.217 4.957 4.740 0.000 0.000 0.330 87 N C 0.512 176.059 175.510 0.060 0.000 1.560 87 N CA -0.609 52.479 53.050 0.063 0.000 0.752 87 N CB 0.876 39.383 38.487 0.034 0.000 1.863 87 N HN 0.148 nan 8.380 nan 0.000 0.636 88 Q N 1.019 120.851 119.800 0.053 0.000 2.182 88 Q HA 0.386 4.726 4.340 0.000 0.000 0.270 88 Q C -0.523 175.504 176.000 0.045 0.000 0.861 88 Q CA -0.178 55.658 55.803 0.055 0.000 1.098 88 Q CB 0.316 29.098 28.738 0.073 0.000 1.188 88 Q HN 0.410 nan 8.270 nan 0.000 0.464 89 L N 1.117 122.360 121.223 0.033 0.000 2.410 89 L HA 0.072 4.412 4.340 0.000 0.000 0.273 89 L C 1.468 178.345 176.870 0.013 0.000 1.144 89 L CA 0.363 55.218 54.840 0.024 0.000 0.863 89 L CB 0.563 42.631 42.059 0.016 0.000 1.140 89 L HN 0.131 nan 8.230 nan 0.000 0.463 90 Q N 1.261 121.069 119.800 0.013 0.000 2.378 90 Q HA 0.089 4.429 4.340 0.000 0.000 0.216 90 Q C -0.012 175.987 176.000 -0.003 0.000 0.892 90 Q CA 0.110 55.916 55.803 0.005 0.000 0.931 90 Q CB 0.833 29.576 28.738 0.009 0.000 1.086 90 Q HN 0.806 nan 8.270 nan 0.000 0.528 91 S N -0.245 115.454 115.700 -0.000 0.000 2.549 91 S HA 0.487 4.957 4.470 0.000 0.000 0.280 91 S C -0.923 173.674 174.600 -0.005 0.000 1.109 91 S CA -0.991 57.206 58.200 -0.005 0.000 0.905 91 S CB 1.839 65.038 63.200 -0.002 0.000 1.081 91 S HN 0.136 nan 8.310 nan 0.000 0.477 92 L N 2.663 123.879 121.223 -0.012 0.000 2.410 92 L HA 0.476 4.816 4.340 0.000 0.000 0.273 92 L C -2.508 174.360 176.870 -0.004 0.000 1.144 92 L CA -1.238 53.595 54.840 -0.012 0.000 0.863 92 L CB -0.123 41.923 42.059 -0.022 0.000 1.140 92 L HN 0.501 nan 8.230 nan 0.000 0.463 93 P HA 0.143 nan 4.420 nan 0.000 0.271 93 P C -1.055 176.248 177.300 0.006 0.000 1.216 93 P CA -0.034 63.072 63.100 0.011 0.000 0.771 93 P CB 0.430 32.143 31.700 0.021 0.000 0.864 94 L N 4.129 125.356 121.223 0.006 0.000 2.312 94 L HA 0.210 4.550 4.340 0.000 0.000 0.287 94 L C 1.142 178.016 176.870 0.007 0.000 1.091 94 L CA -0.128 54.714 54.840 0.002 0.000 0.846 94 L CB -0.027 42.032 42.059 0.001 0.000 1.219 94 L HN 0.382 nan 8.230 nan 0.000 0.439 95 L N 2.271 123.498 121.223 0.006 0.000 2.554 95 L HA 0.138 4.478 4.340 0.000 0.000 0.225 95 L C 2.413 179.288 176.870 0.008 0.000 1.104 95 L CA 0.367 55.214 54.840 0.011 0.000 0.866 95 L CB -0.198 41.868 42.059 0.012 0.000 1.047 95 L HN 0.798 nan 8.230 nan 0.000 0.468 96 G N 0.350 109.152 108.800 0.002 0.000 2.513 96 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 96 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 96 G C 1.416 176.318 174.900 0.003 0.000 1.160 96 G CA 0.693 45.793 45.100 0.001 0.000 0.767 96 G HN 0.449 nan 8.290 nan 0.000 0.571 97 Q N -0.617 119.186 119.800 0.004 0.000 2.403 97 Q HA 0.110 4.450 4.340 0.000 0.000 0.203 97 Q C 1.731 177.736 176.000 0.009 0.000 0.932 97 Q CA 0.684 56.491 55.803 0.005 0.000 0.945 97 Q CB 0.458 29.198 28.738 0.003 0.000 1.045 97 Q HN 0.421 nan 8.270 nan 0.000 0.511 98 T N -0.321 114.241 114.554 0.013 0.000 2.964 98 T HA 0.237 4.587 4.350 0.000 0.000 0.249 98 T C 0.420 175.133 174.700 0.022 0.000 1.000 98 T CA 0.125 62.236 62.100 0.018 0.000 0.992 98 T CB 0.593 69.475 68.868 0.023 0.000 1.087 98 T HN 0.048 nan 8.240 nan 0.000 0.489 99 L N 2.157 123.391 121.223 0.019 0.000 2.556 99 L HA 0.343 4.683 4.340 0.000 0.000 0.243 99 L C -2.228 174.650 176.870 0.014 0.000 1.331 99 L CA -1.727 53.125 54.840 0.020 0.000 0.927 99 L CB 1.433 43.505 42.059 0.022 0.000 1.219 99 L HN -0.098 nan 8.230 nan 0.000 0.490 100 P HA -0.129 nan 4.420 nan 0.000 0.220 100 P C 1.238 178.544 177.300 0.010 0.000 1.148 100 P CA 0.829 63.934 63.100 0.010 0.000 0.803 100 P CB 0.421 32.127 31.700 0.010 0.000 0.782 101 A N -1.559 121.270 122.820 0.014 0.000 2.387 101 A HA 0.176 4.496 4.320 0.000 0.000 0.234 101 A C 0.580 178.173 177.584 0.016 0.000 1.253 101 A CA -0.326 51.720 52.037 0.015 0.000 0.894 101 A CB -0.904 18.107 19.000 0.019 0.000 0.963 101 A HN 0.100 nan 8.150 nan 0.000 0.508 102 L N 1.516 122.748 121.223 0.013 0.000 2.559 102 L HA 0.159 4.499 4.340 0.000 0.000 0.274 102 L C 1.521 178.397 176.870 0.010 0.000 1.205 102 L CA 1.732 56.580 54.840 0.013 0.000 0.907 102 L CB 0.730 42.795 42.059 0.010 0.000 1.153 102 L HN 0.385 nan 8.230 nan 0.000 0.490 103 T N 0.871 115.434 114.554 0.015 0.000 2.959 103 T HA 0.290 4.640 4.350 0.000 0.000 0.254 103 T C 0.184 174.893 174.700 0.015 0.000 1.003 103 T CA 0.047 62.156 62.100 0.014 0.000 0.950 103 T CB 0.169 69.050 68.868 0.022 0.000 1.090 103 T HN 0.210 nan 8.240 nan 0.000 0.503 104 V N 2.305 122.236 119.914 0.028 0.000 2.525 104 V HA 0.708 4.828 4.120 0.000 0.000 0.299 104 V C -1.505 174.621 176.094 0.054 0.000 1.034 104 V CA -0.969 61.363 62.300 0.053 0.000 0.863 104 V CB 1.771 33.649 31.823 0.092 0.000 0.999 104 V HN 0.435 nan 8.190 nan 0.000 0.423 105 L N 4.190 125.441 121.223 0.046 0.000 2.376 105 L HA 0.751 5.091 4.340 0.000 0.000 0.275 105 L C -1.050 175.877 176.870 0.096 0.000 0.987 105 L CA 0.116 54.982 54.840 0.043 0.000 0.828 105 L CB 1.753 43.811 42.059 -0.001 0.000 1.249 105 L HN 0.656 nan 8.230 nan 0.000 0.409 106 D N 3.997 124.461 120.400 0.107 0.000 2.440 106 D HA 0.409 5.049 4.640 0.000 0.000 0.239 106 D C -0.641 175.681 176.300 0.036 0.000 1.084 106 D CA -0.103 53.974 54.000 0.127 0.000 0.843 106 D CB 1.790 42.654 40.800 0.108 0.000 1.097 106 D HN 0.355 nan 8.370 nan 0.000 0.531 107 V N 2.385 122.300 119.914 0.002 0.000 2.909 107 V HA 0.170 4.290 4.120 0.000 0.000 0.362 107 V C 0.623 176.656 176.094 -0.102 0.000 1.356 107 V CA -0.504 61.773 62.300 -0.039 0.000 1.195 107 V CB 0.209 32.010 31.823 -0.037 0.000 1.256 107 V HN 0.377 nan 8.190 nan 0.000 0.567 108 S N 0.733 116.346 115.700 -0.146 0.000 2.585 108 S HA 0.536 5.006 4.470 0.000 0.000 0.273 108 S C 0.201 174.594 174.600 -0.345 0.000 1.339 108 S CA -0.180 57.802 58.200 -0.364 0.000 1.028 108 S CB -0.041 62.897 63.200 -0.436 0.000 0.906 108 S HN 0.512 nan 8.310 nan 0.000 0.528 109 F N 0.759 120.564 119.950 -0.243 0.000 2.905 109 F HA -0.241 4.286 4.527 0.000 0.000 0.291 109 F C 0.654 176.363 175.800 -0.151 0.000 1.002 109 F CA 0.077 57.931 58.000 -0.243 0.000 0.978 109 F CB -1.664 37.035 39.000 -0.501 0.000 1.036 109 F HN 0.561 nan 8.300 nan 0.000 0.820 110 N N 0.160 118.850 118.700 -0.017 0.000 3.492 110 N HA 0.554 5.294 4.740 0.000 0.000 0.352 110 N C 0.340 175.851 175.510 0.003 0.000 1.517 110 N CA -0.783 52.270 53.050 0.004 0.000 0.629 110 N CB 0.929 39.403 38.487 -0.022 0.000 2.162 110 N HN 0.213 nan 8.380 nan 0.000 0.598 111 R N 0.535 121.032 120.500 -0.005 0.000 2.698 111 R HA 0.419 4.759 4.340 0.000 0.000 0.422 111 R C -0.667 175.622 176.300 -0.019 0.000 1.073 111 R CA -0.190 55.907 56.100 -0.006 0.000 1.054 111 R CB 0.161 30.468 30.300 0.010 0.000 1.373 111 R HN 0.310 nan 8.270 nan 0.000 0.593 112 L N 0.685 121.886 121.223 -0.036 0.000 2.416 112 L HA 0.157 4.497 4.340 0.000 0.000 0.272 112 L C 1.441 178.285 176.870 -0.045 0.000 1.161 112 L CA 0.226 55.042 54.840 -0.040 0.000 0.845 112 L CB 0.965 42.992 42.059 -0.054 0.000 1.119 112 L HN 0.278 nan 8.230 nan 0.000 0.464 113 T N -3.152 111.379 114.554 -0.038 0.000 2.975 113 T HA 0.203 4.553 4.350 0.000 0.000 0.257 113 T C 0.423 175.097 174.700 -0.044 0.000 1.003 113 T CA 0.274 62.350 62.100 -0.040 0.000 0.932 113 T CB 0.352 69.202 68.868 -0.030 0.000 1.087 113 T HN 0.663 nan 8.240 nan 0.000 0.512 114 S N 0.213 115.888 115.700 -0.041 0.000 2.595 114 S HA 0.673 5.143 4.470 0.000 0.000 0.270 114 S C -1.836 172.741 174.600 -0.039 0.000 1.145 114 S CA -1.182 56.993 58.200 -0.042 0.000 0.825 114 S CB 1.043 64.222 63.200 -0.035 0.000 1.107 114 S HN 0.265 nan 8.310 nan 0.000 0.461 115 L N 1.874 123.073 121.223 -0.040 0.000 2.346 115 L HA 0.658 4.998 4.340 0.000 0.000 0.276 115 L C -2.236 174.615 176.870 -0.031 0.000 1.006 115 L CA -2.133 52.685 54.840 -0.037 0.000 0.817 115 L CB 2.221 44.255 42.059 -0.043 0.000 1.272 115 L HN 0.600 nan 8.230 nan 0.000 0.421 116 P HA 0.120 nan 4.420 nan 0.000 0.276 116 P C -0.713 176.573 177.300 -0.022 0.000 1.244 116 P CA -0.673 62.414 63.100 -0.022 0.000 0.801 116 P CB 1.346 33.036 31.700 -0.017 0.000 1.006 117 L N 1.608 122.819 121.223 -0.020 0.000 2.455 117 L HA 0.290 4.630 4.340 0.000 0.000 0.272 117 L C 1.532 178.391 176.870 -0.018 0.000 1.174 117 L CA 1.852 56.681 54.840 -0.020 0.000 0.869 117 L CB -0.795 41.253 42.059 -0.018 0.000 1.130 117 L HN 0.868 nan 8.230 nan 0.000 0.474 118 G N 3.018 111.806 108.800 -0.019 0.000 2.162 118 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 118 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 118 G C 1.115 176.004 174.900 -0.018 0.000 0.976 118 G CA 0.710 45.800 45.100 -0.018 0.000 0.655 118 G HN 1.239 nan 8.290 nan 0.000 0.533 119 A N -0.261 122.547 122.820 -0.021 0.000 1.915 119 A HA 0.010 4.330 4.320 0.000 0.000 0.220 119 A C 2.129 179.700 177.584 -0.021 0.000 1.198 119 A CA 1.992 54.016 52.037 -0.021 0.000 0.647 119 A CB -0.301 18.683 19.000 -0.027 0.000 0.825 119 A HN 1.088 nan 8.150 nan 0.000 0.456 120 L N -1.239 119.969 121.223 -0.024 0.000 2.741 120 L HA 0.182 4.522 4.340 0.000 0.000 0.237 120 L C 0.987 177.845 176.870 -0.020 0.000 1.178 120 L CA -0.482 54.343 54.840 -0.024 0.000 0.973 120 L CB -0.178 41.862 42.059 -0.033 0.000 1.255 120 L HN 0.308 nan 8.230 nan 0.000 0.498 121 R N 1.033 121.523 120.500 -0.017 0.000 2.538 121 R HA 0.166 4.506 4.340 0.000 0.000 0.282 121 R C 1.235 177.529 176.300 -0.010 0.000 1.009 121 R CA 1.254 57.346 56.100 -0.014 0.000 1.063 121 R CB 0.237 30.530 30.300 -0.012 0.000 0.945 121 R HN 0.343 nan 8.270 nan 0.000 0.414 122 G N 3.445 112.239 108.800 -0.010 0.000 2.199 122 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 122 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 122 G C 0.276 175.172 174.900 -0.006 0.000 0.982 122 G CA 0.201 45.298 45.100 -0.006 0.000 0.632 122 G HN 0.566 nan 8.290 nan 0.000 0.529 123 L N 2.123 123.340 121.223 -0.010 0.000 2.998 123 L HA 0.390 4.730 4.340 0.000 0.000 0.234 123 L C 2.254 179.117 176.870 -0.012 0.000 1.350 123 L CA 0.226 55.060 54.840 -0.010 0.000 1.202 123 L CB -0.126 41.924 42.059 -0.015 0.000 1.583 123 L HN 0.228 nan 8.230 nan 0.000 0.456 124 G N -0.225 108.570 108.800 -0.008 0.000 2.479 124 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 124 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 124 G C 1.307 176.204 174.900 -0.006 0.000 1.115 124 G CA 0.458 45.553 45.100 -0.008 0.000 0.757 124 G HN 0.390 nan 8.290 nan 0.000 0.560 125 E N -0.505 119.693 120.200 -0.003 0.000 2.479 125 E HA 0.136 4.486 4.350 0.000 0.000 0.193 125 E C 0.583 177.182 176.600 -0.003 0.000 1.049 125 E CA -0.567 55.834 56.400 0.001 0.000 0.870 125 E CB 0.060 29.764 29.700 0.006 0.000 0.944 125 E HN 0.290 nan 8.360 nan 0.000 0.492 126 L N 1.768 122.984 121.223 -0.011 0.000 2.578 126 L HA -0.118 4.222 4.340 0.000 0.000 0.279 126 L C 1.125 177.980 176.870 -0.024 0.000 1.227 126 L CA 1.069 55.897 54.840 -0.020 0.000 0.900 126 L CB 0.434 42.473 42.059 -0.033 0.000 1.144 126 L HN -0.012 nan 8.230 nan 0.000 0.496 127 Q N 2.510 122.297 119.800 -0.023 0.000 2.288 127 Q HA 0.267 4.607 4.340 0.000 0.000 0.256 127 Q C -0.475 175.493 176.000 -0.052 0.000 0.835 127 Q CA 0.129 55.920 55.803 -0.020 0.000 0.958 127 Q CB 1.020 29.762 28.738 0.007 0.000 1.125 127 Q HN 0.666 nan 8.270 nan 0.000 0.513 128 E N 0.988 121.137 120.200 -0.083 0.000 2.263 128 E HA 0.443 4.793 4.350 0.000 0.000 0.268 128 E C -1.875 174.532 176.600 -0.321 0.000 0.884 128 E CA -0.560 55.712 56.400 -0.214 0.000 0.766 128 E CB 2.535 32.184 29.700 -0.084 0.000 1.196 128 E HN -0.122 nan 8.360 nan 0.000 0.416 129 L N 3.624 124.527 121.223 -0.534 0.000 2.404 129 L HA 0.439 4.779 4.340 0.000 0.000 0.272 129 L C -2.060 174.437 176.870 -0.621 0.000 0.980 129 L CA -0.485 54.101 54.840 -0.424 0.000 0.836 129 L CB 0.720 42.642 42.059 -0.229 0.000 1.238 129 L HN 0.457 nan 8.230 nan 0.000 0.408 130 Y N 5.835 126.090 120.300 -0.075 0.000 2.328 130 Y HA 0.540 5.090 4.550 0.000 0.000 0.337 130 Y C 0.405 176.213 175.900 -0.153 0.000 0.966 130 Y CA -0.628 57.401 58.100 -0.118 0.000 1.136 130 Y CB 1.655 40.048 38.460 -0.111 0.000 1.170 130 Y HN 0.470 nan 8.280 nan 0.000 0.470 131 L N 2.957 124.133 121.223 -0.077 0.000 3.267 131 L HA 0.257 4.597 4.340 0.000 0.000 0.289 131 L C 0.396 177.116 176.870 -0.249 0.000 1.260 131 L CA -0.211 54.541 54.840 -0.147 0.000 1.034 131 L CB 0.499 42.481 42.059 -0.128 0.000 1.413 131 L HN 0.496 nan 8.230 nan 0.000 0.594 132 K N 1.004 121.209 120.400 -0.325 0.000 2.414 132 K HA 0.205 4.525 4.320 0.000 0.000 0.272 132 K C 1.136 177.234 176.600 -0.837 0.000 0.993 132 K CA 1.091 57.070 56.287 -0.514 0.000 0.964 132 K CB 0.498 32.672 32.500 -0.544 0.000 0.925 132 K HN 0.212 nan 8.250 nan 0.000 0.487 133 G N 2.011 110.396 108.800 -0.691 0.000 2.198 133 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 133 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 133 G C -0.477 174.244 174.900 -0.298 0.000 1.042 133 G CA 0.619 45.364 45.100 -0.592 0.000 0.791 133 G HN 0.779 nan 8.290 nan 0.000 0.502 134 N N -0.752 117.805 118.700 -0.238 0.000 2.823 134 N HA 0.614 5.354 4.740 0.000 0.000 0.324 134 N C 0.517 175.966 175.510 -0.102 0.000 1.336 134 N CA -0.666 52.299 53.050 -0.141 0.000 0.861 134 N CB 0.649 39.052 38.487 -0.139 0.000 1.157 134 N HN 0.177 nan 8.380 nan 0.000 0.585 135 E N 0.152 120.304 120.200 -0.079 0.000 2.736 135 E HA 0.249 4.599 4.350 0.000 0.000 0.208 135 E C -0.795 175.760 176.600 -0.075 0.000 0.996 135 E CA -0.122 56.237 56.400 -0.068 0.000 1.104 135 E CB 0.148 29.821 29.700 -0.045 0.000 1.111 135 E HN 0.260 nan 8.360 nan 0.000 0.455 136 L N 1.334 122.502 121.223 -0.090 0.000 2.462 136 L HA 0.113 4.453 4.340 0.000 0.000 0.272 136 L C 1.290 178.101 176.870 -0.100 0.000 1.166 136 L CA 0.360 55.146 54.840 -0.090 0.000 0.880 136 L CB 0.584 42.585 42.059 -0.097 0.000 1.142 136 L HN 0.095 nan 8.230 nan 0.000 0.473 137 K N 0.937 121.283 120.400 -0.090 0.000 2.313 137 K HA 0.126 4.446 4.320 0.000 0.000 0.197 137 K C 0.423 176.959 176.600 -0.107 0.000 1.061 137 K CA 0.592 56.818 56.287 -0.101 0.000 0.980 137 K CB 0.662 33.115 32.500 -0.079 0.000 0.888 137 K HN 0.848 nan 8.250 nan 0.000 0.502 138 T N -1.704 112.798 114.554 -0.087 0.000 2.787 138 T HA 0.604 4.954 4.350 0.000 0.000 0.297 138 T C -0.953 173.704 174.700 -0.072 0.000 1.221 138 T CA -0.989 61.062 62.100 -0.082 0.000 1.006 138 T CB 1.525 70.353 68.868 -0.065 0.000 1.328 138 T HN -0.114 nan 8.240 nan 0.000 0.509 139 L N 1.411 122.595 121.223 -0.064 0.000 2.381 139 L HA 0.639 4.979 4.340 0.000 0.000 0.268 139 L C -2.331 174.513 176.870 -0.043 0.000 0.997 139 L CA -2.349 52.459 54.840 -0.054 0.000 0.818 139 L CB 2.586 44.615 42.059 -0.051 0.000 1.310 139 L HN 0.581 nan 8.230 nan 0.000 0.416 140 P HA 0.313 nan 4.420 nan 0.000 0.277 140 P C -2.730 174.552 177.300 -0.030 0.000 1.240 140 P CA -1.578 61.502 63.100 -0.033 0.000 0.798 140 P CB 0.197 31.878 31.700 -0.031 0.000 0.979 141 P HA 0.207 nan 4.420 nan 0.000 0.276 141 P C 0.869 178.153 177.300 -0.027 0.000 1.230 141 P CA 0.777 63.862 63.100 -0.025 0.000 0.776 141 P CB 0.177 31.863 31.700 -0.023 0.000 0.888 142 G N 1.828 110.611 108.800 -0.029 0.000 2.157 142 G HA2 -0.297 3.663 3.960 0.000 0.000 0.248 142 G HA3 -0.297 3.663 3.960 0.000 0.000 0.248 142 G C 0.652 175.532 174.900 -0.033 0.000 0.979 142 G CA 0.229 45.310 45.100 -0.030 0.000 0.650 142 G HN 0.567 nan 8.290 nan 0.000 0.529 143 L N 0.305 121.507 121.223 -0.035 0.000 1.990 143 L HA 0.103 4.443 4.340 0.000 0.000 0.213 143 L C 2.390 179.234 176.870 -0.043 0.000 1.072 143 L CA 2.743 57.560 54.840 -0.038 0.000 0.755 143 L CB -0.291 41.744 42.059 -0.040 0.000 0.889 143 L HN 0.408 nan 8.230 nan 0.000 0.432 144 L N -1.440 119.754 121.223 -0.048 0.000 2.607 144 L HA 0.063 4.403 4.340 0.000 0.000 0.228 144 L C 1.827 178.666 176.870 -0.051 0.000 1.123 144 L CA 0.284 55.092 54.840 -0.055 0.000 0.890 144 L CB -0.753 41.266 42.059 -0.068 0.000 1.103 144 L HN 0.190 nan 8.230 nan 0.000 0.468 145 T N 0.598 115.126 114.554 -0.044 0.000 2.833 145 T HA -0.055 4.295 4.350 0.000 0.000 0.269 145 T C -0.460 174.221 174.700 -0.033 0.000 1.054 145 T CA 1.068 63.145 62.100 -0.039 0.000 1.135 145 T CB -0.792 68.056 68.868 -0.033 0.000 0.869 145 T HN 0.327 nan 8.240 nan 0.000 0.466 146 P HA 0.103 nan 4.420 nan 0.000 0.249 146 P C 0.224 177.508 177.300 -0.027 0.000 1.229 146 P CA 0.823 63.908 63.100 -0.025 0.000 0.788 146 P CB -0.220 31.466 31.700 -0.023 0.000 1.072 147 T N -3.486 111.047 114.554 -0.035 0.000 3.427 147 T HA 0.385 4.735 4.350 0.000 0.000 0.306 147 T C -2.191 172.485 174.700 -0.040 0.000 1.733 147 T CA -2.002 60.077 62.100 -0.036 0.000 1.599 147 T CB 0.830 69.672 68.868 -0.045 0.000 0.964 147 T HN -0.158 nan 8.240 nan 0.000 0.701 148 P HA -0.059 nan 4.420 nan 0.000 0.219 148 P C 0.970 178.251 177.300 -0.031 0.000 1.146 148 P CA 1.020 64.100 63.100 -0.034 0.000 0.808 148 P CB 0.064 31.750 31.700 -0.022 0.000 0.779 149 K N -1.145 119.242 120.400 -0.022 0.000 2.417 149 K HA 0.106 4.426 4.320 0.000 0.000 0.196 149 K C 0.278 176.870 176.600 -0.014 0.000 1.023 149 K CA -0.474 55.806 56.287 -0.011 0.000 1.122 149 K CB -0.272 32.227 32.500 -0.002 0.000 0.850 149 K HN 0.081 nan 8.250 nan 0.000 0.521 150 L N 2.000 123.204 121.223 -0.032 0.000 2.559 150 L HA -0.103 4.237 4.340 0.000 0.000 0.274 150 L C 0.877 177.739 176.870 -0.014 0.000 1.205 150 L CA 1.163 55.979 54.840 -0.039 0.000 0.907 150 L CB 0.378 42.400 42.059 -0.062 0.000 1.153 150 L HN 0.156 nan 8.230 nan 0.000 0.490 151 E N 2.622 122.821 120.200 -0.000 0.000 2.399 151 E HA 0.161 4.511 4.350 0.000 0.000 0.205 151 E C -0.289 176.343 176.600 0.053 0.000 0.906 151 E CA 0.178 56.606 56.400 0.047 0.000 0.998 151 E CB 0.567 30.301 29.700 0.057 0.000 1.002 151 E HN 0.482 nan 8.360 nan 0.000 0.501 152 K N 1.108 121.500 120.400 -0.014 0.000 2.443 152 K HA 0.457 4.777 4.320 0.000 0.000 0.252 152 K C -1.693 174.798 176.600 -0.182 0.000 0.933 152 K CA -0.738 55.523 56.287 -0.042 0.000 0.792 152 K CB 2.572 35.058 32.500 -0.023 0.000 1.185 152 K HN -0.144 nan 8.250 nan 0.000 0.425 153 L N 1.457 122.611 121.223 -0.116 0.000 2.439 153 L HA 0.457 4.797 4.340 0.000 0.000 0.270 153 L C -1.359 175.453 176.870 -0.097 0.000 0.972 153 L CA -0.056 54.691 54.840 -0.155 0.000 0.836 153 L CB 2.161 44.177 42.059 -0.071 0.000 1.255 153 L HN 0.538 nan 8.230 nan 0.000 0.404 154 S N 5.326 120.935 115.700 -0.152 0.000 2.640 154 S HA 0.600 5.070 4.470 0.000 0.000 0.320 154 S C -0.018 174.518 174.600 -0.107 0.000 1.097 154 S CA -0.469 57.687 58.200 -0.074 0.000 1.092 154 S CB 0.492 63.721 63.200 0.048 0.000 0.988 154 S HN 0.733 nan 8.310 nan 0.000 0.470 155 L N 3.738 124.900 121.223 -0.101 0.000 3.014 155 L HA 0.467 4.808 4.340 0.000 0.000 0.263 155 L C 0.987 177.766 176.870 -0.152 0.000 1.207 155 L CA -0.372 54.396 54.840 -0.120 0.000 1.017 155 L CB 0.132 42.141 42.059 -0.083 0.000 1.360 155 L HN 0.684 nan 8.230 nan 0.000 0.560 156 A N -0.141 122.565 122.820 -0.190 0.000 2.425 156 A HA 0.219 4.539 4.320 0.000 0.000 0.242 156 A C 0.665 178.100 177.584 -0.247 0.000 1.077 156 A CA 0.113 52.012 52.037 -0.230 0.000 0.781 156 A CB -0.168 18.628 19.000 -0.339 0.000 1.020 156 A HN 0.616 nan 8.150 nan 0.000 0.494 157 N N 0.591 119.169 118.700 -0.204 0.000 2.727 157 N HA -0.148 4.592 4.740 0.000 0.000 0.251 157 N C -0.193 175.220 175.510 -0.162 0.000 1.040 157 N CA 1.340 54.291 53.050 -0.165 0.000 0.712 157 N CB -1.078 37.322 38.487 -0.146 0.000 0.912 157 N HN 0.747 nan 8.380 nan 0.000 0.545 158 N N -0.266 118.340 118.700 -0.157 0.000 3.178 158 N HA 0.382 5.122 4.740 0.000 0.000 0.352 158 N C -0.176 175.254 175.510 -0.134 0.000 1.423 158 N CA -0.572 52.391 53.050 -0.144 0.000 0.698 158 N CB 0.545 38.942 38.487 -0.150 0.000 1.400 158 N HN 0.094 nan 8.380 nan 0.000 0.586 159 N N 0.631 119.250 118.700 -0.135 0.000 2.433 159 N HA 0.270 5.010 4.740 0.000 0.000 0.270 159 N C -0.726 174.675 175.510 -0.182 0.000 1.354 159 N CA -0.005 52.959 53.050 -0.143 0.000 0.889 159 N CB 0.930 39.353 38.487 -0.106 0.000 1.285 159 N HN 0.342 nan 8.380 nan 0.000 0.503 160 L N 1.159 122.262 121.223 -0.200 0.000 2.513 160 L HA 0.062 4.402 4.340 0.000 0.000 0.272 160 L C 1.815 178.484 176.870 -0.336 0.000 1.187 160 L CA 0.371 55.075 54.840 -0.227 0.000 0.895 160 L CB 0.479 42.418 42.059 -0.201 0.000 1.147 160 L HN 0.189 nan 8.230 nan 0.000 0.483 161 T N -1.309 113.034 114.554 -0.351 0.000 3.023 161 T HA 0.143 4.493 4.350 0.000 0.000 0.249 161 T C 0.295 174.753 174.700 -0.403 0.000 1.050 161 T CA -0.129 61.637 62.100 -0.557 0.000 1.088 161 T CB 0.192 68.770 68.868 -0.483 0.000 0.946 161 T HN 0.716 nan 8.240 nan 0.000 0.480 162 E N 0.387 120.437 120.200 -0.250 0.000 2.413 162 E HA 0.671 5.021 4.350 0.000 0.000 0.277 162 E C -1.796 174.692 176.600 -0.186 0.000 0.958 162 E CA -1.251 55.036 56.400 -0.188 0.000 0.779 162 E CB 1.484 31.117 29.700 -0.110 0.000 1.278 162 E HN 0.157 nan 8.360 nan 0.000 0.456 163 L N 0.933 122.026 121.223 -0.217 0.000 2.354 163 L HA 0.594 4.934 4.340 0.000 0.000 0.269 163 L C -2.281 174.513 176.870 -0.126 0.000 1.005 163 L CA -2.354 52.368 54.840 -0.196 0.000 0.819 163 L CB 2.105 43.948 42.059 -0.361 0.000 1.311 163 L HN 0.526 nan 8.230 nan 0.000 0.423 164 P HA 0.101 nan 4.420 nan 0.000 0.276 164 P C 0.205 177.542 177.300 0.061 0.000 1.230 164 P CA -0.308 62.789 63.100 -0.005 0.000 0.776 164 P CB 1.568 33.266 31.700 -0.004 0.000 0.888 165 A N 3.817 126.654 122.820 0.028 0.000 1.948 165 A HA -0.117 4.203 4.320 0.000 0.000 0.220 165 A C 1.956 179.575 177.584 0.059 0.000 1.177 165 A CA 2.040 54.112 52.037 0.059 0.000 0.636 165 A CB -1.450 17.546 19.000 -0.006 0.000 0.815 165 A HN 0.668 nan 8.150 nan 0.000 0.449 166 G N -1.368 107.437 108.800 0.009 0.000 3.434 166 G HA2 0.315 4.275 3.960 0.000 0.000 0.258 166 G HA3 0.315 4.275 3.960 0.000 0.000 0.258 166 G C 0.980 175.840 174.900 -0.066 0.000 1.128 166 G CA 0.410 45.485 45.100 -0.042 0.000 0.792 166 G HN 0.360 nan 8.290 nan 0.000 0.539 167 L N 0.394 121.602 121.223 -0.024 0.000 2.051 167 L HA -0.085 4.255 4.340 0.000 0.000 0.214 167 L C 2.254 179.038 176.870 -0.143 0.000 1.076 167 L CA 1.878 56.695 54.840 -0.039 0.000 0.758 167 L CB -0.121 41.998 42.059 0.099 0.000 0.890 167 L HN 0.271 nan 8.230 nan 0.000 0.433 168 L N -0.670 120.378 121.223 -0.291 0.000 2.591 168 L HA 0.078 4.418 4.340 0.000 0.000 0.228 168 L C 0.489 177.229 176.870 -0.217 0.000 1.133 168 L CA -0.458 54.201 54.840 -0.301 0.000 0.880 168 L CB -0.843 40.927 42.059 -0.481 0.000 1.033 168 L HN 0.209 nan 8.230 nan 0.000 0.450 169 N N 1.764 120.367 118.700 -0.161 0.000 2.357 169 N HA -0.002 4.738 4.740 0.000 0.000 0.257 169 N C 1.329 176.782 175.510 -0.096 0.000 1.250 169 N CA 1.420 54.405 53.050 -0.108 0.000 0.862 169 N CB 0.986 39.430 38.487 -0.072 0.000 1.066 169 N HN 0.353 nan 8.380 nan 0.000 0.468 170 G N 1.501 110.251 108.800 -0.082 0.000 2.234 170 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 170 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 170 G C 0.286 175.129 174.900 -0.096 0.000 0.987 170 G CA -0.109 44.950 45.100 -0.067 0.000 0.625 170 G HN 0.531 nan 8.290 nan 0.000 0.532 171 L N 1.650 122.778 121.223 -0.159 0.000 2.437 171 L HA 0.251 4.591 4.340 0.000 0.000 0.243 171 L C 1.378 178.050 176.870 -0.330 0.000 1.346 171 L CA -0.493 54.227 54.840 -0.200 0.000 1.233 171 L CB 0.174 42.106 42.059 -0.212 0.000 1.436 171 L HN 0.104 nan 8.230 nan 0.000 0.416 172 E N 0.518 120.621 120.200 -0.161 0.000 2.409 172 E HA -0.124 4.226 4.350 0.000 0.000 0.198 172 E C 0.687 177.357 176.600 0.117 0.000 1.024 172 E CA 0.825 57.200 56.400 -0.042 0.000 0.861 172 E CB 0.058 29.782 29.700 0.040 0.000 0.788 172 E HN 0.699 nan 8.360 nan 0.000 0.521 173 N N 0.132 118.860 118.700 0.046 0.000 2.171 173 N HA 0.059 4.799 4.740 0.000 0.000 0.212 173 N C -0.072 175.532 175.510 0.156 0.000 1.184 173 N CA -0.363 52.766 53.050 0.131 0.000 0.888 173 N CB 0.668 39.199 38.487 0.074 0.000 1.038 173 N HN -0.039 nan 8.380 nan 0.000 0.517 174 L N 2.258 123.543 121.223 0.104 0.000 2.559 174 L HA -0.015 4.325 4.340 0.000 0.000 0.274 174 L C 0.484 177.554 176.870 0.333 0.000 1.205 174 L CA 0.903 55.838 54.840 0.159 0.000 0.907 174 L CB 0.510 42.601 42.059 0.052 0.000 1.153 174 L HN 0.225 nan 8.230 nan 0.000 0.490 175 D N -0.013 120.546 120.400 0.267 0.000 2.498 175 D HA 0.122 4.762 4.640 0.000 0.000 0.223 175 D C -0.325 176.220 176.300 0.408 0.000 1.125 175 D CA -0.022 54.170 54.000 0.320 0.000 0.835 175 D CB 0.414 41.383 40.800 0.282 0.000 1.086 175 D HN 0.429 nan 8.370 nan 0.000 0.510 176 T N 0.768 115.517 114.554 0.326 0.000 2.949 176 T HA 0.481 4.831 4.350 0.000 0.000 0.300 176 T C -1.711 173.175 174.700 0.311 0.000 0.988 176 T CA -0.598 61.721 62.100 0.365 0.000 0.993 176 T CB 1.790 70.803 68.868 0.242 0.000 0.984 176 T HN 0.104 nan 8.240 nan 0.000 0.442 177 L N 4.790 126.257 121.223 0.408 0.000 2.343 177 L HA 0.687 5.027 4.340 0.000 0.000 0.278 177 L C -1.724 175.398 176.870 0.420 0.000 0.996 177 L CA -0.673 54.371 54.840 0.340 0.000 0.831 177 L CB 0.946 43.216 42.059 0.351 0.000 1.232 177 L HN 0.562 nan 8.230 nan 0.000 0.413 178 L N 6.691 128.061 121.223 0.246 0.000 2.295 178 L HA 0.444 4.784 4.340 0.000 0.000 0.281 178 L C 0.289 177.212 176.870 0.088 0.000 1.018 178 L CA 0.093 55.034 54.840 0.168 0.000 0.841 178 L CB 1.286 43.283 42.059 -0.103 0.000 1.218 178 L HN 0.647 nan 8.230 nan 0.000 0.424 179 L N 2.661 123.980 121.223 0.160 0.000 3.069 179 L HA 0.176 4.516 4.340 0.000 0.000 0.271 179 L C 0.685 177.566 176.870 0.018 0.000 1.201 179 L CA -0.290 54.597 54.840 0.078 0.000 1.015 179 L CB 0.242 42.390 42.059 0.149 0.000 1.371 179 L HN 0.661 nan 8.230 nan 0.000 0.574 180 Q N 1.511 121.300 119.800 -0.019 0.000 2.432 180 Q HA -0.031 4.309 4.340 0.000 0.000 0.264 180 Q C -0.287 175.596 176.000 -0.195 0.000 1.035 180 Q CA 0.309 55.995 55.803 -0.195 0.000 0.908 180 Q CB 0.451 28.898 28.738 -0.486 0.000 1.280 180 Q HN 0.338 nan 8.270 nan 0.000 0.455 181 E N 0.400 120.486 120.200 -0.189 0.000 2.252 181 E HA -0.256 4.094 4.350 0.000 0.000 0.218 181 E C -0.876 175.636 176.600 -0.147 0.000 1.253 181 E CA 0.705 57.029 56.400 -0.127 0.000 0.705 181 E CB -1.723 27.934 29.700 -0.071 0.000 1.172 181 E HN 0.734 nan 8.360 nan 0.000 0.369 182 N N -0.385 118.196 118.700 -0.198 0.000 2.992 182 N HA 0.364 5.104 4.740 0.000 0.000 0.338 182 N C 0.042 175.384 175.510 -0.280 0.000 1.376 182 N CA -0.330 52.585 53.050 -0.225 0.000 0.778 182 N CB 0.985 39.326 38.487 -0.244 0.000 1.232 182 N HN 0.018 nan 8.380 nan 0.000 0.581 183 S N 0.222 115.710 115.700 -0.352 0.000 2.661 183 S HA 0.386 4.856 4.470 0.000 0.000 0.245 183 S C -0.882 173.286 174.600 -0.720 0.000 1.117 183 S CA -0.428 57.510 58.200 -0.436 0.000 1.091 183 S CB -0.749 62.230 63.200 -0.369 0.000 0.887 183 S HN 0.245 nan 8.310 nan 0.000 0.491 184 L N 2.425 123.236 121.223 -0.687 0.000 2.477 184 L HA 0.185 4.525 4.340 0.000 0.000 0.272 184 L C 0.702 177.180 176.870 -0.653 0.000 1.157 184 L CA 0.134 54.527 54.840 -0.744 0.000 0.889 184 L CB 0.241 41.820 42.059 -0.800 0.000 1.158 184 L HN 0.535 nan 8.230 nan 0.000 0.473 185 Y N 1.017 121.187 120.300 -0.217 0.000 2.476 185 Y HA 0.070 4.620 4.550 0.000 0.000 0.283 185 Y C 1.393 177.410 175.900 0.194 0.000 1.109 185 Y CA -0.075 57.998 58.100 -0.044 0.000 1.246 185 Y CB 0.909 39.346 38.460 -0.038 0.000 1.068 185 Y HN 0.659 nan 8.280 nan 0.000 0.552 186 T N -0.747 114.009 114.554 0.336 0.000 2.718 186 T HA 0.411 4.761 4.350 0.000 0.000 0.306 186 T C -2.132 172.604 174.700 0.060 0.000 1.485 186 T CA -0.623 61.661 62.100 0.306 0.000 0.997 186 T CB 1.138 70.113 68.868 0.179 0.000 1.504 186 T HN -0.195 nan 8.240 nan 0.000 0.497 187 I N 3.866 124.348 120.570 -0.146 0.000 2.406 187 I HA 0.424 4.594 4.170 0.000 0.000 0.290 187 I C -2.071 173.949 176.117 -0.160 0.000 0.999 187 I CA -2.399 58.658 61.300 -0.406 0.000 1.124 187 I CB 1.822 39.365 38.000 -0.763 0.000 1.289 187 I HN 0.510 nan 8.210 nan 0.000 0.441 188 P HA 0.115 nan 4.420 nan 0.000 0.271 188 P C -0.531 176.676 177.300 -0.155 0.000 1.216 188 P CA -0.455 62.574 63.100 -0.118 0.000 0.776 188 P CB 0.756 32.385 31.700 -0.118 0.000 0.881 189 K N 1.416 121.682 120.400 -0.223 0.000 2.511 189 K HA 0.155 4.475 4.320 0.000 0.000 0.280 189 K C 1.342 177.539 176.600 -0.673 0.000 1.008 189 K CA 1.116 57.057 56.287 -0.578 0.000 1.050 189 K CB -0.571 31.767 32.500 -0.270 0.000 0.889 189 K HN 0.860 nan 8.250 nan 0.000 0.484 190 G N 3.037 111.054 108.800 -1.304 0.000 2.162 190 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 190 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 190 G C 0.545 175.382 174.900 -0.105 0.000 0.976 190 G CA 0.318 45.145 45.100 -0.454 0.000 0.655 190 G HN 0.696 nan 8.290 nan 0.000 0.533 191 F N 0.608 120.393 119.950 -0.275 0.000 2.115 191 F HA -0.001 4.526 4.527 0.000 0.000 0.300 191 F C 2.082 177.689 175.800 -0.323 0.000 1.092 191 F CA 2.425 60.240 58.000 -0.308 0.000 1.245 191 F CB -0.299 38.408 39.000 -0.487 0.000 0.995 191 F HN 0.218 nan 8.300 nan 0.000 0.481 192 F N -0.028 119.945 119.950 0.039 0.000 2.743 192 F HA 0.289 4.816 4.527 0.000 0.000 0.297 192 F C 1.848 177.717 175.800 0.114 0.000 1.131 192 F CA 0.471 58.438 58.000 -0.056 0.000 1.426 192 F CB -0.787 38.177 39.000 -0.059 0.000 1.116 192 F HN 0.223 nan 8.300 nan 0.000 0.583 193 G N 0.400 109.377 108.800 0.295 0.000 2.574 193 G HA2 -0.317 3.643 3.960 0.000 0.000 0.282 193 G HA3 -0.317 3.643 3.960 0.000 0.000 0.282 193 G C 0.546 175.628 174.900 0.303 0.000 1.257 193 G CA 0.192 45.433 45.100 0.235 0.000 0.956 193 G HN 0.198 nan 8.290 nan 0.000 0.560 194 S N 0.375 116.213 115.700 0.229 0.000 2.526 194 S HA 0.377 4.847 4.470 0.000 0.000 0.245 194 S C -0.001 174.723 174.600 0.206 0.000 1.103 194 S CA 0.227 58.547 58.200 0.199 0.000 1.095 194 S CB 0.252 63.531 63.200 0.132 0.000 0.826 194 S HN 0.822 nan 8.310 nan 0.000 0.468 195 H N 1.326 120.495 119.070 0.164 0.000 2.458 195 H HA 0.572 5.128 4.556 0.000 0.000 0.330 195 H C -0.440 174.986 175.328 0.164 0.000 1.111 195 H CA -0.812 55.319 56.048 0.139 0.000 1.245 195 H CB 0.627 30.465 29.762 0.127 0.000 1.456 195 H HN 0.159 nan 8.280 nan 0.000 0.488 196 L N 5.750 126.640 121.223 -0.555 0.000 2.313 196 L HA 0.271 4.611 4.340 0.000 0.000 0.282 196 L C -1.383 175.259 176.870 -0.381 0.000 1.092 196 L CA -0.367 54.265 54.840 -0.346 0.000 0.831 196 L CB 0.127 42.036 42.059 -0.250 0.000 1.159 196 L HN 0.639 nan 8.230 nan 0.000 0.442 197 L N 8.932 130.139 121.223 -0.027 0.000 2.337 197 L HA 0.555 4.895 4.340 0.000 0.000 0.269 197 L C -1.937 174.992 176.870 0.099 0.000 1.018 197 L CA -1.701 53.236 54.840 0.163 0.000 0.876 197 L CB 1.275 43.581 42.059 0.412 0.000 1.236 197 L HN 0.457 nan 8.230 nan 0.000 0.436 198 P HA -0.097 nan 4.420 nan 0.000 0.216 198 P C -0.697 176.386 177.300 -0.362 0.000 1.150 198 P CA 1.549 64.522 63.100 -0.212 0.000 0.843 198 P CB 0.099 31.678 31.700 -0.202 0.000 0.787 199 F N -1.103 118.961 119.950 0.191 0.000 2.507 199 F HA 0.639 5.166 4.527 0.000 0.000 0.328 199 F C -0.151 175.826 175.800 0.295 0.000 1.136 199 F CA -1.093 57.024 58.000 0.194 0.000 0.930 199 F CB 1.594 40.672 39.000 0.129 0.000 1.166 199 F HN -0.263 nan 8.300 nan 0.000 0.436 200 A N 3.450 126.516 122.820 0.410 0.000 2.381 200 A HA 0.827 5.147 4.320 0.000 0.000 0.299 200 A C -1.766 175.995 177.584 0.297 0.000 1.049 200 A CA -0.494 51.813 52.037 0.450 0.000 0.715 200 A CB 0.615 19.923 19.000 0.512 0.000 1.222 200 A HN 0.543 nan 8.150 nan 0.000 0.428 201 F N 2.451 122.679 119.950 0.464 0.000 2.375 201 F HA 0.502 5.029 4.527 -0.000 0.000 0.361 201 F C 0.501 176.519 175.800 0.364 0.000 1.117 201 F CA -0.342 57.936 58.000 0.462 0.000 1.037 201 F CB 1.626 40.885 39.000 0.432 0.000 1.192 201 F HN 0.442 nan 8.300 nan 0.000 0.452 202 L N 2.989 124.548 121.223 0.559 0.000 3.135 202 L HA 0.140 4.481 4.340 0.000 0.000 0.279 202 L C 0.665 177.900 176.870 0.608 0.000 1.200 202 L CA -0.368 54.824 54.840 0.588 0.000 1.016 202 L CB -0.210 42.277 42.059 0.713 0.000 1.391 202 L HN 0.570 nan 8.230 nan 0.000 0.588 203 H N -0.197 119.167 119.070 0.490 0.000 2.603 203 H HA 0.372 4.928 4.556 0.000 0.000 0.370 203 H C 0.883 176.389 175.328 0.296 0.000 1.225 203 H CA 0.260 56.556 56.048 0.415 0.000 1.410 203 H CB 1.082 31.047 29.762 0.338 0.000 1.495 203 H HN 0.125 nan 8.280 nan 0.000 0.602 204 G N 1.371 110.340 108.800 0.281 0.000 2.137 204 G HA2 -0.249 3.711 3.960 0.000 0.000 0.237 204 G HA3 -0.249 3.711 3.960 0.000 0.000 0.237 204 G C -0.415 174.446 174.900 -0.064 0.000 1.002 204 G CA 0.049 45.214 45.100 0.109 0.000 0.702 204 G HN 0.809 nan 8.290 nan 0.000 0.515 205 N N -0.041 118.552 118.700 -0.178 0.000 2.319 205 N HA 0.486 5.226 4.740 0.000 0.000 0.305 205 N C -2.884 172.303 175.510 -0.538 0.000 1.103 205 N CA -1.607 51.096 53.050 -0.579 0.000 0.815 205 N CB 2.326 40.062 38.487 -1.251 0.000 1.288 205 N HN -0.159 nan 8.380 nan 0.000 0.493 206 P HA 0.120 nan 4.420 nan 0.000 0.237 206 P C -0.582 176.729 177.300 0.018 0.000 1.723 206 P CA -0.241 62.811 63.100 -0.080 0.000 0.882 206 P CB -0.756 30.986 31.700 0.070 0.000 1.810 207 W N 0.751 122.147 121.300 0.159 0.000 2.435 207 W HA -0.024 4.636 4.660 -0.000 0.000 0.337 207 W C 0.669 177.239 176.519 0.086 0.000 1.300 207 W CA -0.699 56.741 57.345 0.157 0.000 1.298 207 W CB 0.071 29.651 29.460 0.201 0.000 1.217 207 W HN 0.086 nan 8.180 nan 0.000 0.565 208 L N 6.703 128.118 121.223 0.320 0.000 2.282 208 L HA 0.295 4.635 4.340 0.000 0.000 0.287 208 L C -0.400 176.486 176.870 0.028 0.000 1.075 208 L CA -0.767 54.138 54.840 0.108 0.000 0.839 208 L CB -0.077 42.009 42.059 0.046 0.000 1.219 208 L HN 0.417 nan 8.230 nan 0.000 0.434 209 c N 5.723 124.251 118.600 -0.120 0.000 2.345 209 c HA 0.457 5.027 4.570 0.000 0.000 0.349 209 c C 0.481 174.235 174.090 -0.560 0.000 1.130 209 c CA -0.574 55.451 56.329 -0.506 0.000 1.574 209 c CB -2.141 39.912 42.510 -0.762 0.000 2.108 209 c HN 0.938 nan 8.230 nan 0.000 0.516 210 N N 0.408 118.938 118.700 -0.283 0.000 3.157 210 N HA 0.293 5.033 4.740 0.000 0.000 0.291 210 N C 0.338 175.936 175.510 0.146 0.000 1.515 210 N CA -0.950 52.102 53.050 0.003 0.000 0.807 210 N CB -0.074 38.431 38.487 0.029 0.000 1.672 210 N HN 0.226 nan 8.380 nan 0.000 0.592 211 c N -0.670 118.045 118.600 0.190 0.000 2.400 211 c HA 0.002 4.572 4.570 0.000 0.000 0.291 211 c C 1.640 175.829 174.090 0.165 0.000 1.372 211 c CA 0.726 57.171 56.329 0.193 0.000 1.800 211 c CB -1.398 41.194 42.510 0.137 0.000 1.869 211 c HN 0.685 nan 8.230 nan 0.000 0.533 212 E N 0.025 120.305 120.200 0.132 0.000 2.481 212 E HA 0.069 4.419 4.350 0.000 0.000 0.195 212 E C 1.579 178.283 176.600 0.173 0.000 1.047 212 E CA 0.214 56.693 56.400 0.131 0.000 0.867 212 E CB -0.188 29.570 29.700 0.096 0.000 0.858 212 E HN 0.575 nan 8.360 nan 0.000 0.513 213 I N -0.047 120.628 120.570 0.175 0.000 3.793 213 I HA 0.035 4.205 4.170 0.000 0.000 0.315 213 I C 1.231 177.510 176.117 0.270 0.000 1.275 213 I CA 0.311 61.740 61.300 0.215 0.000 1.214 213 I CB 0.166 38.226 38.000 0.101 0.000 1.018 213 I HN 0.073 nan 8.210 nan 0.000 0.439 214 L N -0.748 120.639 121.223 0.273 0.000 2.079 214 L HA -0.250 4.090 4.340 0.000 0.000 0.210 214 L C 2.409 179.438 176.870 0.266 0.000 1.081 214 L CA 1.638 56.634 54.840 0.261 0.000 0.752 214 L CB -0.953 41.242 42.059 0.226 0.000 0.896 214 L HN 0.353 nan 8.230 nan 0.000 0.433 215 Y N 0.113 120.544 120.300 0.218 0.000 2.181 215 Y HA -0.326 4.224 4.550 0.000 0.000 0.288 215 Y C 2.418 178.541 175.900 0.372 0.000 1.146 215 Y CA 1.431 59.682 58.100 0.252 0.000 1.164 215 Y CB -0.485 38.107 38.460 0.220 0.000 0.982 215 Y HN 0.072 nan 8.280 nan 0.000 0.515 216 F N 1.549 121.507 119.950 0.014 0.000 2.171 216 F HA -0.104 4.423 4.527 0.000 0.000 0.300 216 F C 2.604 178.402 175.800 -0.003 0.000 1.090 216 F CA 1.839 59.808 58.000 -0.052 0.000 1.293 216 F CB -0.732 38.241 39.000 -0.044 0.000 1.013 216 F HN 0.095 nan 8.300 nan 0.000 0.486 217 R N -0.079 120.445 120.500 0.040 0.000 2.075 217 R HA -0.184 4.156 4.340 0.000 0.000 0.232 217 R C 2.405 178.690 176.300 -0.025 0.000 1.126 217 R CA 1.318 57.395 56.100 -0.039 0.000 0.963 217 R CB -0.273 30.079 30.300 0.086 0.000 0.858 217 R HN 0.101 nan 8.270 nan 0.000 0.435 218 R N 0.011 120.518 120.500 0.011 0.000 2.073 218 R HA -0.181 4.159 4.340 0.000 0.000 0.234 218 R C 1.761 178.021 176.300 -0.068 0.000 1.134 218 R CA 2.043 58.137 56.100 -0.010 0.000 0.952 218 R CB -1.104 29.219 30.300 0.038 0.000 0.850 218 R HN 0.419 nan 8.270 nan 0.000 0.433 219 W N 0.422 121.562 121.300 -0.267 0.000 2.358 219 W HA -0.135 4.525 4.660 -0.000 0.000 0.303 219 W C 1.601 177.947 176.519 -0.288 0.000 1.208 219 W CA 1.733 58.905 57.345 -0.288 0.000 1.274 219 W CB -0.269 29.001 29.460 -0.318 0.000 1.138 219 W HN 0.129 nan 8.180 nan 0.000 0.515 220 L N 0.196 121.350 121.223 -0.115 0.000 2.083 220 L HA -0.275 4.065 4.340 0.000 0.000 0.209 220 L C 2.604 179.246 176.870 -0.379 0.000 1.083 220 L CA 1.676 56.343 54.840 -0.289 0.000 0.752 220 L CB -0.927 40.944 42.059 -0.314 0.000 0.899 220 L HN 0.095 nan 8.230 nan 0.000 0.433 221 Q N -0.422 119.229 119.800 -0.249 0.000 2.079 221 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 221 Q C 1.695 177.520 176.000 -0.292 0.000 0.974 221 Q CA 1.425 57.105 55.803 -0.205 0.000 0.840 221 Q CB -0.095 28.598 28.738 -0.074 0.000 0.898 221 Q HN 0.433 nan 8.270 nan 0.000 0.430 222 D N 0.273 120.468 120.400 -0.341 0.000 2.269 222 D HA -0.054 4.586 4.640 0.000 0.000 0.208 222 D C 0.612 176.606 176.300 -0.511 0.000 0.963 222 D CA 0.834 54.613 54.000 -0.369 0.000 0.864 222 D CB -0.010 40.588 40.800 -0.336 0.000 0.936 222 D HN 0.209 nan 8.370 nan 0.000 0.505 223 N N -0.113 118.138 118.700 -0.748 0.000 2.416 223 N HA 0.216 4.956 4.740 0.000 0.000 0.267 223 N C 0.960 176.075 175.510 -0.657 0.000 1.294 223 N CA -0.012 52.541 53.050 -0.828 0.000 0.891 223 N CB 1.324 38.918 38.487 -1.489 0.000 1.238 223 N HN -0.038 nan 8.380 nan 0.000 0.508 224 A N 1.284 123.791 122.820 -0.522 0.000 1.958 224 A HA -0.183 4.137 4.320 0.000 0.000 0.221 224 A C 1.871 179.199 177.584 -0.427 0.000 1.178 224 A CA 1.327 53.080 52.037 -0.473 0.000 0.642 224 A CB -0.095 18.629 19.000 -0.459 0.000 0.816 224 A HN 0.148 nan 8.150 nan 0.000 0.453 225 E N 0.108 120.079 120.200 -0.383 0.000 2.511 225 E HA -0.043 4.307 4.350 0.000 0.000 0.196 225 E C 0.466 176.838 176.600 -0.380 0.000 1.066 225 E CA 0.253 56.435 56.400 -0.363 0.000 0.871 225 E CB -0.190 29.347 29.700 -0.271 0.000 0.863 225 E HN 0.620 nan 8.360 nan 0.000 0.520 226 N N 0.139 118.633 118.700 -0.344 0.000 2.236 226 N HA 0.026 4.766 4.740 0.000 0.000 0.196 226 N C -0.068 175.400 175.510 -0.070 0.000 1.114 226 N CA 0.102 53.042 53.050 -0.184 0.000 0.859 226 N CB 1.345 39.724 38.487 -0.179 0.000 0.982 226 N HN -0.092 nan 8.380 nan 0.000 0.493 227 V N 1.966 121.720 119.914 -0.267 0.000 2.383 227 V HA 0.333 4.453 4.120 0.000 0.000 0.275 227 V C -0.554 175.321 176.094 -0.365 0.000 1.036 227 V CA -0.485 61.730 62.300 -0.142 0.000 0.889 227 V CB 0.239 32.006 31.823 -0.092 0.000 0.985 227 V HN 0.047 nan 8.190 nan 0.000 0.459 228 Y N 2.598 122.742 120.300 -0.259 0.000 2.659 228 Y HA 0.733 5.283 4.550 0.000 0.000 0.333 228 Y C 0.007 175.860 175.900 -0.078 0.000 1.064 228 Y CA -1.138 56.794 58.100 -0.279 0.000 1.141 228 Y CB 2.127 40.296 38.460 -0.484 0.000 1.316 228 Y HN 0.307 nan 8.280 nan 0.000 0.509 229 V N 0.998 121.076 119.914 0.273 0.000 2.495 229 V HA 0.126 4.246 4.120 0.000 0.000 0.298 229 V C -0.655 175.791 176.094 0.587 0.000 1.031 229 V CA -1.163 61.274 62.300 0.229 0.000 0.871 229 V CB 1.549 33.321 31.823 -0.084 0.000 0.988 229 V HN 0.721 nan 8.190 nan 0.000 0.432 230 W N 5.112 126.789 121.300 0.629 0.000 2.181 230 W HA 0.382 5.042 4.660 0.000 0.000 0.335 230 W C -0.168 176.486 176.519 0.225 0.000 1.310 230 W CA -0.112 57.488 57.345 0.424 0.000 1.226 230 W CB 0.677 30.311 29.460 0.291 0.000 1.155 230 W HN 0.537 nan 8.180 nan 0.000 0.565 231 K N 5.151 125.143 120.400 -0.680 0.000 2.652 231 K HA 0.051 4.372 4.320 0.000 0.000 0.249 231 K C -0.711 175.489 176.600 -0.666 0.000 0.986 231 K CA -0.590 55.448 56.287 -0.415 0.000 0.867 231 K CB 1.381 33.765 32.500 -0.193 0.000 1.201 231 K HN 0.493 nan 8.250 nan 0.000 0.450 232 Q N 1.411 121.018 119.800 -0.321 0.000 2.361 232 Q HA 0.235 4.575 4.340 0.000 0.000 0.276 232 Q C 0.817 176.735 176.000 -0.136 0.000 1.022 232 Q CA 2.385 58.112 55.803 -0.126 0.000 0.898 232 Q CB 0.678 29.493 28.738 0.127 0.000 1.246 232 Q HN 0.856 nan 8.270 nan 0.000 0.410 233 G N 1.371 110.107 108.800 -0.107 0.000 2.137 233 G HA2 -0.170 3.790 3.960 0.000 0.000 0.237 233 G HA3 -0.170 3.790 3.960 0.000 0.000 0.237 233 G C -0.498 174.335 174.900 -0.112 0.000 1.002 233 G CA 0.095 45.145 45.100 -0.083 0.000 0.702 233 G HN 1.161 nan 8.290 nan 0.000 0.515 234 V N -0.930 118.876 119.914 -0.181 0.000 2.969 234 V HA 0.622 4.742 4.120 0.000 0.000 0.304 234 V C -0.548 175.429 176.094 -0.194 0.000 1.192 234 V CA -0.563 61.643 62.300 -0.156 0.000 0.962 234 V CB 1.791 33.532 31.823 -0.137 0.000 1.045 234 V HN 0.174 nan 8.190 nan 0.000 0.428 235 D N 2.995 123.317 120.400 -0.129 0.000 2.478 235 D HA 0.141 4.781 4.640 0.000 0.000 0.234 235 D C 1.197 177.397 176.300 -0.167 0.000 1.154 235 D CA 0.654 54.577 54.000 -0.129 0.000 0.874 235 D CB 1.473 42.223 40.800 -0.083 0.000 1.198 235 D HN 0.369 nan 8.370 nan 0.000 0.455 236 V N 2.739 122.531 119.914 -0.203 0.000 2.252 236 V HA -0.321 3.799 4.120 0.000 0.000 0.249 236 V C 2.278 178.206 176.094 -0.277 0.000 1.056 236 V CA 2.389 64.546 62.300 -0.238 0.000 1.022 236 V CB -0.642 30.946 31.823 -0.392 0.000 0.641 236 V HN 0.728 nan 8.190 nan 0.000 0.445 237 K N 1.288 121.523 120.400 -0.275 0.000 2.281 237 K HA -0.108 4.212 4.320 0.000 0.000 0.203 237 K C 1.866 178.512 176.600 0.077 0.000 1.046 237 K CA 1.796 58.092 56.287 0.015 0.000 0.938 237 K CB -0.408 32.137 32.500 0.075 0.000 0.737 237 K HN 0.410 nan 8.250 nan 0.000 0.458 238 A N 1.105 123.932 122.820 0.011 0.000 2.081 238 A HA 0.200 4.520 4.320 0.000 0.000 0.214 238 A C 1.064 178.689 177.584 0.068 0.000 1.158 238 A CA -0.147 51.911 52.037 0.036 0.000 0.724 238 A CB -0.247 18.749 19.000 -0.007 0.000 0.826 238 A HN 0.247 nan 8.150 nan 0.000 0.463 239 M N 0.699 120.336 119.600 0.062 0.000 2.228 239 M HA 0.085 4.565 4.480 0.000 0.000 0.303 239 M C 0.900 177.394 176.300 0.324 0.000 1.099 239 M CA 0.590 55.979 55.300 0.148 0.000 1.171 239 M CB 0.288 33.001 32.600 0.189 0.000 1.412 239 M HN 0.394 nan 8.290 nan 0.000 0.447 240 T N -0.701 114.016 114.554 0.272 0.000 2.845 240 T HA 0.339 4.689 4.350 0.000 0.000 0.288 240 T C -0.051 174.696 174.700 0.078 0.000 0.980 240 T CA -0.953 61.256 62.100 0.183 0.000 1.071 240 T CB 1.291 70.196 68.868 0.062 0.000 0.941 240 T HN 0.631 nan 8.240 nan 0.000 0.487 241 S N 2.967 118.519 115.700 -0.247 0.000 2.565 241 S HA 0.327 4.797 4.470 0.000 0.000 0.276 241 S C -0.146 174.232 174.600 -0.369 0.000 1.326 241 S CA -0.638 57.112 58.200 -0.750 0.000 1.045 241 S CB -0.410 62.291 63.200 -0.831 0.000 0.918 241 S HN 0.971 nan 8.310 nan 0.000 0.505 242 N N 3.941 122.435 118.700 -0.343 0.000 3.321 242 N HA 0.032 4.772 4.740 0.000 0.000 0.217 242 N C -0.047 175.350 175.510 -0.187 0.000 1.405 242 N CA -0.289 52.636 53.050 -0.208 0.000 0.799 242 N CB 0.785 39.209 38.487 -0.106 0.000 1.619 242 N HN 0.446 nan 8.380 nan 0.000 0.648 243 V N 3.315 123.056 119.914 -0.289 0.000 2.759 243 V HA -0.055 4.065 4.120 0.000 0.000 0.256 243 V C 2.098 178.092 176.094 -0.168 0.000 1.080 243 V CA 2.474 64.584 62.300 -0.317 0.000 1.101 243 V CB -0.379 31.080 31.823 -0.607 0.000 0.698 243 V HN 0.721 nan 8.190 nan 0.000 0.477 244 A N 0.199 122.975 122.820 -0.073 0.000 2.121 244 A HA -0.135 4.185 4.320 0.000 0.000 0.218 244 A C 2.461 180.136 177.584 0.151 0.000 1.154 244 A CA 1.763 53.898 52.037 0.162 0.000 0.679 244 A CB -0.680 18.413 19.000 0.156 0.000 0.795 244 A HN 0.862 nan 8.150 nan 0.000 0.458 245 S N -0.481 115.288 115.700 0.115 0.000 2.423 245 S HA -0.023 4.447 4.470 0.000 0.000 0.231 245 S C 0.656 175.437 174.600 0.302 0.000 1.014 245 S CA 0.838 59.150 58.200 0.186 0.000 0.965 245 S CB -0.813 62.483 63.200 0.160 0.000 0.785 245 S HN 0.224 nan 8.310 nan 0.000 0.495 246 V N 4.477 124.550 119.914 0.265 0.000 2.326 246 V HA 0.220 4.340 4.120 0.000 0.000 0.249 246 V C 0.304 176.565 176.094 0.278 0.000 1.114 246 V CA -0.415 62.073 62.300 0.314 0.000 1.028 246 V CB -0.459 31.405 31.823 0.069 0.000 1.170 246 V HN 0.591 nan 8.190 nan 0.000 0.494 247 Q N 2.899 122.955 119.800 0.427 0.000 2.301 247 Q HA 0.538 4.878 4.340 0.000 0.000 0.267 247 Q C -0.780 175.483 176.000 0.439 0.000 1.035 247 Q CA -0.874 55.146 55.803 0.362 0.000 0.856 247 Q CB 1.671 30.588 28.738 0.298 0.000 1.337 247 Q HN 0.501 nan 8.270 nan 0.000 0.450 248 c N 2.064 120.858 118.600 0.324 0.000 2.632 248 c HA 0.073 4.643 4.570 0.000 0.000 0.415 248 c C 0.221 174.431 174.090 0.201 0.000 1.332 248 c CA 0.373 56.859 56.329 0.261 0.000 1.874 248 c CB -1.210 41.394 42.510 0.157 0.000 2.596 248 c HN 1.040 nan 8.230 nan 0.000 0.590 249 D N 0.911 121.407 120.400 0.160 0.000 3.039 249 D HA -0.251 4.389 4.640 0.000 0.000 0.222 249 D C 0.465 176.831 176.300 0.110 0.000 1.179 249 D CA 1.527 55.580 54.000 0.088 0.000 0.880 249 D CB -1.697 39.113 40.800 0.017 0.000 1.115 249 D HN 0.911 nan 8.370 nan 0.000 0.416 250 N N -1.594 117.205 118.700 0.166 0.000 2.741 250 N HA -0.232 4.508 4.740 0.000 0.000 0.250 250 N C -1.142 174.469 175.510 0.168 0.000 1.115 250 N CA 0.791 53.939 53.050 0.164 0.000 0.724 250 N CB -0.513 38.035 38.487 0.100 0.000 1.090 250 N HN 0.477 nan 8.380 nan 0.000 0.558 251 S N -0.193 115.627 115.700 0.200 0.000 2.474 251 S HA 0.304 4.774 4.470 0.000 0.000 0.321 251 S C 0.646 175.398 174.600 0.253 0.000 1.080 251 S CA -0.574 57.757 58.200 0.218 0.000 1.106 251 S CB 1.615 64.959 63.200 0.240 0.000 0.984 251 S HN 0.224 nan 8.310 nan 0.000 0.464 252 D N 2.819 123.332 120.400 0.188 0.000 2.411 252 D HA -0.131 4.509 4.640 0.000 0.000 0.226 252 D C 0.768 177.125 176.300 0.095 0.000 0.988 252 D CA 0.700 54.788 54.000 0.147 0.000 0.938 252 D CB -0.131 40.735 40.800 0.110 0.000 0.883 252 D HN 0.683 nan 8.370 nan 0.000 0.525 253 K N -0.864 119.610 120.400 0.124 0.000 2.374 253 K HA 0.139 4.459 4.320 0.000 0.000 0.196 253 K C -0.363 175.914 176.600 -0.539 0.000 1.023 253 K CA -0.016 56.184 56.287 -0.145 0.000 1.103 253 K CB 0.435 32.876 32.500 -0.098 0.000 0.848 253 K HN 0.095 nan 8.250 nan 0.000 0.528 254 F N 1.124 121.110 119.950 0.059 0.000 2.710 254 F HA 0.287 4.814 4.527 0.000 0.000 0.345 254 F C -2.688 173.152 175.800 0.067 0.000 1.362 254 F CA -2.784 55.250 58.000 0.056 0.000 1.175 254 F CB 0.978 40.025 39.000 0.078 0.000 1.561 254 F HN -0.256 nan 8.300 nan 0.000 0.593 255 P HA 0.054 nan 4.420 nan 0.000 0.268 255 P C 1.176 178.526 177.300 0.085 0.000 1.204 255 P CA 0.139 63.312 63.100 0.122 0.000 0.768 255 P CB 1.267 33.020 31.700 0.088 0.000 0.842 256 V N 3.221 123.193 119.914 0.096 0.000 2.392 256 V HA -0.277 3.843 4.120 0.000 0.000 0.249 256 V C 1.965 178.073 176.094 0.024 0.000 1.059 256 V CA 2.132 64.442 62.300 0.017 0.000 1.051 256 V CB -1.754 29.942 31.823 -0.210 0.000 0.658 256 V HN 0.660 nan 8.190 nan 0.000 0.455 257 Y N 0.672 120.903 120.300 -0.115 0.000 2.574 257 Y HA 0.003 4.553 4.550 0.000 0.000 0.294 257 Y C 1.916 177.793 175.900 -0.038 0.000 1.142 257 Y CA 1.070 59.103 58.100 -0.111 0.000 1.314 257 Y CB -0.390 37.976 38.460 -0.157 0.000 0.991 257 Y HN 0.133 nan 8.280 nan 0.000 0.555 258 K N -0.268 119.845 120.400 -0.478 0.000 2.358 258 K HA 0.020 4.340 4.320 0.000 0.000 0.200 258 K C -0.598 175.935 176.600 -0.111 0.000 1.030 258 K CA -0.482 55.554 56.287 -0.418 0.000 1.097 258 K CB 0.084 32.260 32.500 -0.539 0.000 0.862 258 K HN 0.240 nan 8.250 nan 0.000 0.534 259 Y N 2.887 123.127 120.300 -0.100 0.000 2.713 259 Y HA -0.005 4.545 4.550 0.000 0.000 0.341 259 Y C -1.870 174.025 175.900 -0.008 0.000 1.167 259 Y CA -2.204 55.892 58.100 -0.006 0.000 1.503 259 Y CB 0.669 39.147 38.460 0.030 0.000 1.199 259 Y HN 0.002 nan 8.280 nan 0.000 0.525 260 P HA -0.016 nan 4.420 nan 0.000 0.213 260 P C 0.402 177.294 177.300 -0.679 0.000 1.170 260 P CA 2.433 65.256 63.100 -0.463 0.000 0.898 260 P CB -0.021 31.505 31.700 -0.290 0.000 0.787 261 G N -0.361 107.725 108.800 -1.189 0.000 2.341 261 G HA2 -0.252 3.708 3.960 0.000 0.000 0.278 261 G HA3 -0.252 3.708 3.960 0.000 0.000 0.278 261 G C -0.118 174.635 174.900 -0.245 0.000 1.111 261 G CA -0.389 44.277 45.100 -0.723 0.000 0.982 261 G HN 0.369 nan 8.290 nan 0.000 0.502 262 K N -0.100 120.184 120.400 -0.193 0.000 2.412 262 K HA 0.435 4.755 4.320 0.000 0.000 0.281 262 K C 1.681 178.267 176.600 -0.023 0.000 1.027 262 K CA 1.235 57.473 56.287 -0.082 0.000 0.989 262 K CB 0.190 32.656 32.500 -0.058 0.000 0.935 262 K HN 1.435 nan 8.250 nan 0.000 0.475 263 G N 2.742 111.535 108.800 -0.012 0.000 2.299 263 G HA2 -0.295 3.665 3.960 0.000 0.000 0.237 263 G HA3 -0.295 3.665 3.960 0.000 0.000 0.237 263 G C 0.278 175.191 174.900 0.022 0.000 1.027 263 G CA 0.011 45.116 45.100 0.009 0.000 0.619 263 G HN 0.695 nan 8.290 nan 0.000 0.513 264 c N 4.455 123.073 118.600 0.029 0.000 2.538 264 c HA 0.408 4.978 4.570 0.000 0.000 0.408 264 c C 0.478 174.592 174.090 0.041 0.000 1.421 264 c CA -0.280 56.080 56.329 0.052 0.000 1.642 264 c CB 0.187 42.743 42.510 0.078 0.000 2.553 264 c HN 0.658 nan 8.230 nan 0.000 0.604 265 P HA 0.022 nan 4.420 nan 0.000 0.304 265 P C -0.038 177.287 177.300 0.042 0.000 1.332 265 P CA 0.328 63.451 63.100 0.039 0.000 0.807 265 P CB -0.110 31.615 31.700 0.042 0.000 1.545 266 T N -2.149 112.430 114.554 0.042 0.000 2.780 266 T HA 0.246 4.596 4.350 0.000 0.000 0.294 266 T C 1.064 175.799 174.700 0.058 0.000 0.949 266 T CA -0.704 61.422 62.100 0.044 0.000 1.074 266 T CB 0.311 69.201 68.868 0.037 0.000 0.910 266 T HN 0.304 nan 8.240 nan 0.000 0.501 267 L N 3.509 124.771 121.223 0.066 0.000 2.168 267 L HA 0.245 4.585 4.340 0.000 0.000 0.203 267 L C 2.518 179.439 176.870 0.086 0.000 1.078 267 L CA 1.446 56.339 54.840 0.089 0.000 0.780 267 L CB -1.119 41.000 42.059 0.099 0.000 0.939 267 L HN 1.089 nan 8.230 nan 0.000 0.451 268 G N 0.591 109.432 108.800 0.068 0.000 3.310 268 G HA2 -0.481 3.479 3.960 0.000 0.000 0.355 268 G HA3 -0.481 3.479 3.960 0.000 0.000 0.355 268 G C 0.097 175.044 174.900 0.078 0.000 1.811 268 G CA 1.480 46.618 45.100 0.063 0.000 2.003 268 G HN 0.619 nan 8.290 nan 0.000 1.001 269 D N -2.664 117.783 120.400 0.078 0.000 4.024 269 D HA 0.047 4.687 4.640 0.000 0.000 0.255 269 D C 0.477 176.816 176.300 0.064 0.000 1.080 269 D CA 0.611 54.662 54.000 0.085 0.000 1.160 269 D CB -0.788 40.070 40.800 0.098 0.000 3.878 269 D HN 0.431 nan 8.370 nan 0.000 0.570 270 E N 1.057 121.292 120.200 0.059 0.000 2.434 270 E HA 0.487 4.837 4.350 0.000 0.000 0.207 270 E C 0.758 177.386 176.600 0.046 0.000 0.929 270 E CA -0.048 56.380 56.400 0.046 0.000 1.001 270 E CB 1.348 31.069 29.700 0.036 0.000 1.016 270 E HN 0.703 nan 8.360 nan 0.000 0.502 271 G N 0.954 109.786 108.800 0.053 0.000 2.760 271 G HA2 0.160 4.120 3.960 0.000 0.000 0.540 271 G HA3 0.160 4.120 3.960 0.000 0.000 0.540 271 G C -0.935 173.994 174.900 0.049 0.000 1.476 271 G CA -0.554 44.579 45.100 0.055 0.000 0.949 271 G HN 0.162 nan 8.290 nan 0.000 0.633 272 D N 1.219 121.657 120.400 0.063 0.000 2.356 272 D HA 0.551 5.191 4.640 0.000 0.000 0.272 272 D C 1.132 177.456 176.300 0.039 0.000 1.337 272 D CA 0.932 54.962 54.000 0.049 0.000 0.970 272 D CB 0.608 41.463 40.800 0.092 0.000 1.092 272 D HN 1.478 nan 8.370 nan 0.000 0.516 273 T N 2.088 116.650 114.554 0.014 0.000 2.778 273 T HA 0.210 4.560 4.350 0.000 0.000 0.282 273 T C -0.011 174.704 174.700 0.025 0.000 0.983 273 T CA 0.246 62.355 62.100 0.016 0.000 1.193 273 T CB -0.419 68.447 68.868 -0.004 0.000 0.938 273 T HN 0.539 nan 8.240 nan 0.000 0.523 274 D N 3.984 124.412 120.400 0.047 0.000 2.447 274 D HA 0.469 5.109 4.640 0.000 0.000 0.265 274 D C 0.429 176.751 176.300 0.036 0.000 1.250 274 D CA -0.840 53.198 54.000 0.063 0.000 1.046 274 D CB 0.313 41.189 40.800 0.127 0.000 1.095 274 D HN 0.441 nan 8.370 nan 0.000 0.555 278 Y N 0.000 120.305 120.300 0.008 0.000 2.660 278 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 278 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 278 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 278 Y HN 0.000 nan 8.280 nan 0.000 0.758