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 1oqu_1_C DATA FIRST_RESID 2 DATA SEQUENCE SNEYDEYIAN HTDPVKAINW NVIPDEKDLE VWDRLTGNFW LPEKIPVSND DATA SEQUENCE IQSWNKMTPQ EQLATMRVFT GLTLLDTIQG TVGAISLLPD AETMHEEAVY DATA SEQUENCE TNIAFMESVH AKSYSNIFMT LASTPQINEA FRWSEENENL QRKAKIIMSY DATA SEQUENCE YNGDDPLKKK VASTLLESFL FYSGFYLPMY LSSRAKLTNT ADIIRLIIRD DATA SEQUENCE ESVHGYYIGY KYQQGVKKLS EAEQEEYKAY TFDLMYDLYE NEIEYTEDIY DATA SEQUENCE DDLGWTEDVK RFLRYNANKA LNNLGYEGLF PTDETKVSPA ILSSLSXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXDDDWDF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.511 174.600 -0.149 0.000 1.055 2 S CA 0.000 58.154 58.200 -0.078 0.000 1.107 2 S CB 0.000 63.164 63.200 -0.061 0.000 0.593 3 N N 2.171 120.726 118.700 -0.242 0.000 2.362 3 N HA 0.272 5.012 4.740 0.001 0.000 0.298 3 N C 0.775 175.999 175.510 -0.477 0.000 1.048 3 N CA -0.441 52.295 53.050 -0.523 0.000 0.858 3 N CB 1.801 39.650 38.487 -1.063 0.000 1.218 3 N HN 0.886 nan 8.380 nan 0.000 0.488 4 E N 1.647 121.592 120.200 -0.426 0.000 2.171 4 E HA -0.243 4.108 4.350 0.001 0.000 0.197 4 E C 0.594 177.133 176.600 -0.103 0.000 0.997 4 E CA 1.732 58.012 56.400 -0.199 0.000 0.810 4 E CB 0.007 29.639 29.700 -0.113 0.000 0.738 4 E HN 0.713 nan 8.360 nan 0.000 0.467 5 Y N -0.826 119.488 120.300 0.024 0.000 2.511 5 Y HA 0.219 4.770 4.550 0.001 0.000 0.279 5 Y C 1.329 177.290 175.900 0.101 0.000 1.157 5 Y CA 0.088 58.215 58.100 0.045 0.000 1.300 5 Y CB -0.313 38.152 38.460 0.008 0.000 1.052 5 Y HN -0.110 nan 8.280 nan 0.000 0.529 6 D N 1.612 122.101 120.400 0.150 0.000 2.133 6 D HA -0.245 4.396 4.640 0.001 0.000 0.195 6 D C 1.867 178.266 176.300 0.165 0.000 0.997 6 D CA 1.940 56.041 54.000 0.169 0.000 0.840 6 D CB -0.160 40.659 40.800 0.032 0.000 0.947 6 D HN 0.664 nan 8.370 nan 0.000 0.452 7 E N -0.825 119.459 120.200 0.139 0.000 2.072 7 E HA -0.203 4.148 4.350 0.001 0.000 0.191 7 E C 2.107 178.816 176.600 0.182 0.000 0.985 7 E CA 0.544 57.021 56.400 0.128 0.000 0.801 7 E CB -0.182 29.579 29.700 0.102 0.000 0.750 7 E HN 0.332 nan 8.360 nan 0.000 0.452 8 Y N 1.031 121.406 120.300 0.125 0.000 2.128 8 Y HA -0.242 4.309 4.550 0.001 0.000 0.284 8 Y C 1.915 177.932 175.900 0.195 0.000 1.154 8 Y CA 2.073 60.262 58.100 0.149 0.000 1.149 8 Y CB -0.146 38.344 38.460 0.051 0.000 0.976 8 Y HN 0.057 nan 8.280 nan 0.000 0.505 9 I N -0.006 120.748 120.570 0.308 0.000 2.226 9 I HA -0.324 3.846 4.170 0.001 0.000 0.245 9 I C 2.643 178.818 176.117 0.097 0.000 1.100 9 I CA 1.182 62.600 61.300 0.197 0.000 1.374 9 I CB -0.771 37.363 38.000 0.223 0.000 1.057 9 I HN 0.358 nan 8.210 nan 0.000 0.413 10 A N 0.854 123.732 122.820 0.097 0.000 1.972 10 A HA -0.210 4.110 4.320 0.001 0.000 0.219 10 A C 1.899 179.483 177.584 0.000 0.000 1.169 10 A CA 1.953 54.018 52.037 0.048 0.000 0.635 10 A CB -0.867 18.163 19.000 0.050 0.000 0.810 10 A HN 0.571 nan 8.150 nan 0.000 0.446 11 N N -1.642 117.048 118.700 -0.016 0.000 2.373 11 N HA 0.020 4.761 4.740 0.001 0.000 0.181 11 N C -0.558 174.754 175.510 -0.330 0.000 1.082 11 N CA 0.096 53.066 53.050 -0.133 0.000 0.885 11 N CB 0.152 38.562 38.487 -0.128 0.000 0.977 11 N HN 0.529 nan 8.380 nan 0.000 0.462 12 H N -0.484 118.429 119.070 -0.260 0.000 2.632 12 H HA 0.130 4.686 4.556 0.001 0.000 0.258 12 H C 0.816 176.068 175.328 -0.127 0.000 1.278 12 H CA -0.299 55.600 56.048 -0.249 0.000 1.352 12 H CB 1.277 30.772 29.762 -0.445 0.000 1.418 12 H HN -0.106 nan 8.280 nan 0.000 0.513 13 T N 0.322 114.848 114.554 -0.046 0.000 2.896 13 T HA -0.065 4.286 4.350 0.001 0.000 0.263 13 T C 0.633 175.328 174.700 -0.007 0.000 1.050 13 T CA 0.185 62.272 62.100 -0.021 0.000 1.140 13 T CB -0.075 68.771 68.868 -0.037 0.000 0.877 13 T HN 0.523 nan 8.240 nan 0.000 0.457 14 D N 3.754 124.146 120.400 -0.014 0.000 2.449 14 D HA 0.131 4.771 4.640 0.001 0.000 0.236 14 D C -1.981 174.327 176.300 0.012 0.000 1.149 14 D CA -0.574 53.423 54.000 -0.004 0.000 0.878 14 D CB 0.421 41.218 40.800 -0.006 0.000 1.198 14 D HN 0.411 nan 8.370 nan 0.000 0.446 15 P HA 0.112 nan 4.420 nan 0.000 0.277 15 P C -0.362 176.946 177.300 0.014 0.000 1.240 15 P CA -0.504 62.602 63.100 0.011 0.000 0.798 15 P CB 0.918 32.620 31.700 0.003 0.000 0.979 16 V N 2.962 122.887 119.914 0.018 0.000 2.614 16 V HA 0.118 4.239 4.120 0.001 0.000 0.291 16 V C 0.941 177.034 176.094 -0.001 0.000 1.049 16 V CA 0.064 62.374 62.300 0.016 0.000 1.038 16 V CB 0.185 32.019 31.823 0.019 0.000 0.980 16 V HN 0.488 nan 8.190 nan 0.000 0.481 17 K N 3.126 123.519 120.400 -0.012 0.000 2.138 17 K HA 0.742 5.063 4.320 0.001 0.000 0.263 17 K C -0.246 176.331 176.600 -0.039 0.000 0.965 17 K CA -0.443 55.828 56.287 -0.027 0.000 0.868 17 K CB 1.937 34.414 32.500 -0.038 0.000 1.083 17 K HN 0.784 nan 8.250 nan 0.000 0.443 18 A N 3.112 125.910 122.820 -0.037 0.000 2.310 18 A HA 0.332 4.653 4.320 0.001 0.000 0.299 18 A C -0.126 177.414 177.584 -0.073 0.000 1.147 18 A CA -0.678 51.336 52.037 -0.039 0.000 0.818 18 A CB 0.285 19.275 19.000 -0.017 0.000 1.096 18 A HN 0.889 nan 8.150 nan 0.000 0.495 19 I N 1.661 122.172 120.570 -0.099 0.000 2.692 19 I HA 0.066 4.237 4.170 0.001 0.000 0.284 19 I C -0.152 175.899 176.117 -0.110 0.000 1.159 19 I CA 0.128 61.299 61.300 -0.216 0.000 1.423 19 I CB 0.422 38.245 38.000 -0.295 0.000 1.380 19 I HN 0.695 nan 8.210 nan 0.000 0.580 20 N N 6.763 125.378 118.700 -0.143 0.000 2.531 20 N HA 0.185 4.926 4.740 0.001 0.000 0.268 20 N C -0.649 174.930 175.510 0.115 0.000 1.023 20 N CA -0.562 52.504 53.050 0.026 0.000 0.896 20 N CB 0.613 39.110 38.487 0.016 0.000 1.233 20 N HN 0.591 nan 8.380 nan 0.000 0.512 21 W N 1.937 123.279 121.300 0.070 0.000 3.180 21 W HA 0.205 4.865 4.660 0.001 0.000 0.254 21 W C 1.606 178.105 176.519 -0.033 0.000 1.318 21 W CA -0.265 57.103 57.345 0.039 0.000 1.608 21 W CB -0.033 29.395 29.460 -0.054 0.000 1.124 21 W HN 0.576 nan 8.180 nan 0.000 0.694 22 N N 0.009 118.806 118.700 0.162 0.000 2.494 22 N HA -0.039 4.702 4.740 0.001 0.000 0.182 22 N C -0.498 175.030 175.510 0.029 0.000 1.076 22 N CA 0.646 53.744 53.050 0.080 0.000 0.908 22 N CB 0.243 38.766 38.487 0.059 0.000 0.967 22 N HN -0.209 nan 8.380 nan 0.000 0.449 23 V N 2.184 122.104 119.914 0.010 0.000 2.419 23 V HA 0.364 4.485 4.120 0.001 0.000 0.287 23 V C -0.891 175.122 176.094 -0.136 0.000 1.017 23 V CA -0.758 61.522 62.300 -0.032 0.000 0.844 23 V CB 1.621 33.443 31.823 -0.002 0.000 1.011 23 V HN -0.029 nan 8.190 nan 0.000 0.429 24 I N 7.504 127.946 120.570 -0.213 0.000 2.405 24 I HA 0.347 4.518 4.170 0.001 0.000 0.280 24 I C -0.906 175.103 176.117 -0.180 0.000 1.027 24 I CA -1.960 59.092 61.300 -0.415 0.000 1.161 24 I CB 1.663 39.430 38.000 -0.388 0.000 1.300 24 I HN 0.413 nan 8.210 nan 0.000 0.463 25 P HA -0.079 nan 4.420 nan 0.000 0.218 25 P C 0.227 177.520 177.300 -0.012 0.000 1.149 25 P CA 1.132 64.213 63.100 -0.031 0.000 0.817 25 P CB 0.666 32.367 31.700 0.002 0.000 0.785 26 D N -0.214 120.179 120.400 -0.012 0.000 2.454 26 D HA 0.096 4.737 4.640 0.001 0.000 0.247 26 D C 0.719 177.034 176.300 0.026 0.000 1.129 26 D CA -0.377 53.652 54.000 0.047 0.000 0.877 26 D CB 1.017 41.886 40.800 0.115 0.000 1.082 26 D HN -0.084 nan 8.370 nan 0.000 0.537 27 E N 1.807 122.023 120.200 0.027 0.000 2.209 27 E HA -0.235 4.116 4.350 0.001 0.000 0.196 27 E C 1.390 178.023 176.600 0.056 0.000 0.993 27 E CA 0.818 57.233 56.400 0.026 0.000 0.819 27 E CB 0.381 30.099 29.700 0.029 0.000 0.745 27 E HN 0.201 nan 8.360 nan 0.000 0.477 28 K N 1.325 121.761 120.400 0.061 0.000 2.103 28 K HA -0.188 4.133 4.320 0.001 0.000 0.207 28 K C 1.315 177.999 176.600 0.140 0.000 1.048 28 K CA 1.654 57.967 56.287 0.044 0.000 0.930 28 K CB -0.068 32.341 32.500 -0.152 0.000 0.716 28 K HN 0.033 nan 8.250 nan 0.000 0.444 29 D N 0.161 120.672 120.400 0.186 0.000 2.123 29 D HA -0.178 4.463 4.640 0.001 0.000 0.196 29 D C 1.790 178.219 176.300 0.216 0.000 0.992 29 D CA 1.208 55.335 54.000 0.211 0.000 0.833 29 D CB -0.180 40.719 40.800 0.165 0.000 0.954 29 D HN 0.224 nan 8.370 nan 0.000 0.455 30 L N 1.098 122.439 121.223 0.198 0.000 2.131 30 L HA -0.046 4.295 4.340 0.001 0.000 0.206 30 L C 1.926 178.945 176.870 0.248 0.000 1.087 30 L CA 1.505 56.524 54.840 0.298 0.000 0.767 30 L CB -0.309 41.877 42.059 0.211 0.000 0.917 30 L HN -0.102 nan 8.230 nan 0.000 0.441 31 E N -0.853 119.438 120.200 0.153 0.000 2.051 31 E HA -0.206 4.144 4.350 0.001 0.000 0.192 31 E C 2.153 178.817 176.600 0.106 0.000 0.991 31 E CA 1.666 58.135 56.400 0.114 0.000 0.799 31 E CB -0.242 29.507 29.700 0.082 0.000 0.748 31 E HN 0.379 nan 8.360 nan 0.000 0.449 32 V N 1.237 121.194 119.914 0.072 0.000 2.427 32 V HA -0.215 3.905 4.120 0.001 0.000 0.248 32 V C 1.922 178.037 176.094 0.035 0.000 1.051 32 V CA 1.415 63.703 62.300 -0.019 0.000 1.048 32 V CB -0.597 31.024 31.823 -0.336 0.000 0.666 32 V HN 0.545 nan 8.190 nan 0.000 0.456 33 W N 1.411 122.689 121.300 -0.036 0.000 2.335 33 W HA -0.208 4.453 4.660 0.001 0.000 0.311 33 W C 2.019 178.547 176.519 0.014 0.000 1.213 33 W CA 2.159 59.521 57.345 0.027 0.000 1.274 33 W CB -0.377 29.172 29.460 0.148 0.000 1.148 33 W HN 0.341 nan 8.180 nan 0.000 0.498 34 D N 0.232 120.765 120.400 0.221 0.000 2.117 34 D HA -0.193 4.448 4.640 0.001 0.000 0.197 34 D C 2.114 178.406 176.300 -0.012 0.000 0.987 34 D CA 1.726 55.783 54.000 0.096 0.000 0.829 34 D CB -0.392 40.490 40.800 0.137 0.000 0.961 34 D HN 0.049 nan 8.370 nan 0.000 0.460 35 R N 0.865 121.372 120.500 0.011 0.000 2.066 35 R HA -0.000 4.340 4.340 0.001 0.000 0.232 35 R C 2.319 178.611 176.300 -0.013 0.000 1.131 35 R CA 1.025 57.128 56.100 0.005 0.000 0.955 35 R CB -0.880 29.435 30.300 0.024 0.000 0.851 35 R HN 0.193 nan 8.270 nan 0.000 0.432 36 L N 0.018 121.214 121.223 -0.045 0.000 2.027 36 L HA -0.116 4.225 4.340 0.001 0.000 0.206 36 L C 2.411 179.230 176.870 -0.084 0.000 1.074 36 L CA 1.934 56.757 54.840 -0.030 0.000 0.745 36 L CB -0.971 41.074 42.059 -0.024 0.000 0.898 36 L HN 0.427 nan 8.230 nan 0.000 0.433 37 T N -3.122 111.258 114.554 -0.291 0.000 2.867 37 T HA -0.089 4.262 4.350 0.001 0.000 0.268 37 T C 1.886 176.538 174.700 -0.081 0.000 1.057 37 T CA 0.985 62.909 62.100 -0.294 0.000 1.136 37 T CB -0.787 67.697 68.868 -0.639 0.000 0.874 37 T HN 0.386 nan 8.240 nan 0.000 0.466 38 G N 1.463 110.227 108.800 -0.060 0.000 2.471 38 G HA2 -0.114 3.847 3.960 0.001 0.000 0.219 38 G HA3 -0.114 3.847 3.960 0.001 0.000 0.219 38 G C 1.431 176.376 174.900 0.074 0.000 1.125 38 G CA 0.198 45.305 45.100 0.012 0.000 0.775 38 G HN 0.492 nan 8.290 nan 0.000 0.548 39 N N -0.029 118.726 118.700 0.091 0.000 2.313 39 N HA 0.104 4.845 4.740 0.001 0.000 0.207 39 N C -0.038 175.630 175.510 0.264 0.000 1.141 39 N CA -0.621 52.514 53.050 0.141 0.000 0.830 39 N CB -0.101 38.451 38.487 0.108 0.000 1.008 39 N HN 0.299 nan 8.380 nan 0.000 0.481 40 F N 2.922 122.926 119.950 0.089 0.000 2.629 40 F HA 0.084 4.612 4.527 0.001 0.000 0.377 40 F C 0.289 176.194 175.800 0.175 0.000 1.101 40 F CA -0.277 57.764 58.000 0.068 0.000 1.301 40 F CB 0.338 39.348 39.000 0.017 0.000 1.062 40 F HN 0.065 nan 8.300 nan 0.000 0.583 41 W N 6.317 127.041 121.300 -0.960 0.000 3.066 41 W HA 0.661 5.322 4.660 0.001 0.000 0.330 41 W C -2.666 173.347 176.519 -0.843 0.000 1.253 41 W CA -1.535 55.358 57.345 -0.753 0.000 1.187 41 W CB 0.736 29.977 29.460 -0.365 0.000 1.434 41 W HN 0.525 nan 8.180 nan 0.000 0.572 42 L N 2.381 123.386 121.223 -0.364 0.000 2.401 42 L HA 0.355 4.696 4.340 0.001 0.000 0.266 42 L C -1.154 175.735 176.870 0.031 0.000 0.991 42 L CA -2.085 52.535 54.840 -0.366 0.000 0.818 42 L CB 3.186 45.104 42.059 -0.235 0.000 1.321 42 L HN 0.102 nan 8.230 nan 0.000 0.413 43 P HA -0.152 nan 4.420 nan 0.000 0.220 43 P C 0.711 178.032 177.300 0.035 0.000 1.148 43 P CA 1.155 64.326 63.100 0.119 0.000 0.803 43 P CB 0.449 32.159 31.700 0.016 0.000 0.782 44 E N 0.658 120.859 120.200 0.002 0.000 2.267 44 E HA -0.183 4.168 4.350 0.001 0.000 0.197 44 E C 2.019 178.623 176.600 0.006 0.000 0.998 44 E CA 1.036 57.436 56.400 0.000 0.000 0.830 44 E CB -0.785 28.916 29.700 0.002 0.000 0.751 44 E HN 0.430 nan 8.360 nan 0.000 0.491 45 K N 0.225 120.637 120.400 0.021 0.000 2.283 45 K HA -0.072 4.248 4.320 0.001 0.000 0.202 45 K C -0.131 176.460 176.600 -0.015 0.000 1.048 45 K CA 0.575 56.871 56.287 0.014 0.000 0.948 45 K CB 0.183 32.706 32.500 0.039 0.000 0.742 45 K HN 0.020 nan 8.250 nan 0.000 0.458 46 I N 2.976 123.529 120.570 -0.027 0.000 2.378 46 I HA 0.219 4.390 4.170 0.001 0.000 0.291 46 I C -2.323 173.764 176.117 -0.051 0.000 0.992 46 I CA -2.948 58.315 61.300 -0.062 0.000 1.154 46 I CB 1.795 39.729 38.000 -0.111 0.000 1.315 46 I HN 0.052 nan 8.210 nan 0.000 0.448 47 P HA 0.113 nan 4.420 nan 0.000 0.280 47 P C 0.325 177.599 177.300 -0.043 0.000 1.300 47 P CA -0.008 63.070 63.100 -0.037 0.000 0.785 47 P CB 1.293 32.975 31.700 -0.030 0.000 0.874 48 V N 3.110 122.998 119.914 -0.044 0.000 3.174 48 V HA -0.127 3.994 4.120 0.001 0.000 0.254 48 V C 2.574 178.645 176.094 -0.038 0.000 1.120 48 V CA 1.799 64.069 62.300 -0.049 0.000 1.114 48 V CB -0.795 30.988 31.823 -0.065 0.000 0.756 48 V HN 0.587 nan 8.190 nan 0.000 0.467 49 S N 1.236 116.919 115.700 -0.028 0.000 2.420 49 S HA -0.259 4.212 4.470 0.001 0.000 0.237 49 S C 1.586 176.183 174.600 -0.006 0.000 1.023 49 S CA 1.711 59.901 58.200 -0.016 0.000 0.991 49 S CB -0.647 62.548 63.200 -0.008 0.000 0.792 49 S HN 0.683 nan 8.310 nan 0.000 0.488 50 N N 1.808 120.503 118.700 -0.008 0.000 2.512 50 N HA -0.028 4.713 4.740 0.001 0.000 0.183 50 N C 0.382 175.899 175.510 0.012 0.000 1.073 50 N CA 1.057 54.107 53.050 -0.000 0.000 0.911 50 N CB -0.317 38.164 38.487 -0.009 0.000 0.964 50 N HN 0.483 nan 8.380 nan 0.000 0.447 51 D N 0.778 121.185 120.400 0.011 0.000 2.349 51 D HA 0.124 4.765 4.640 0.001 0.000 0.215 51 D C 1.926 178.278 176.300 0.086 0.000 1.016 51 D CA -0.099 53.926 54.000 0.041 0.000 0.870 51 D CB 0.153 40.969 40.800 0.027 0.000 0.917 51 D HN 0.288 nan 8.370 nan 0.000 0.524 52 I N 0.641 121.249 120.570 0.062 0.000 2.194 52 I HA -0.305 3.866 4.170 0.001 0.000 0.246 52 I C 2.497 178.713 176.117 0.166 0.000 1.093 52 I CA 1.069 62.436 61.300 0.112 0.000 1.355 52 I CB -0.118 37.924 38.000 0.070 0.000 1.046 52 I HN 0.012 nan 8.210 nan 0.000 0.413 53 Q N 0.605 120.468 119.800 0.106 0.000 2.030 53 Q HA -0.204 4.137 4.340 0.001 0.000 0.204 53 Q C 2.520 178.582 176.000 0.104 0.000 0.986 53 Q CA 2.412 58.268 55.803 0.089 0.000 0.843 53 Q CB -0.255 28.515 28.738 0.053 0.000 0.904 53 Q HN 0.634 nan 8.270 nan 0.000 0.420 54 S N -0.307 115.461 115.700 0.114 0.000 2.428 54 S HA -0.108 4.363 4.470 0.001 0.000 0.230 54 S C 1.614 176.321 174.600 0.178 0.000 1.014 54 S CA 0.449 58.715 58.200 0.110 0.000 0.957 54 S CB -0.805 62.447 63.200 0.087 0.000 0.784 54 S HN 0.566 nan 8.310 nan 0.000 0.499 55 W N 2.958 124.269 121.300 0.018 0.000 2.363 55 W HA -0.074 4.587 4.660 0.001 0.000 0.296 55 W C 0.898 177.426 176.519 0.015 0.000 1.212 55 W CA 1.144 58.503 57.345 0.023 0.000 1.260 55 W CB -0.422 29.061 29.460 0.038 0.000 1.131 55 W HN 0.299 nan 8.180 nan 0.000 0.530 56 N N 0.884 119.663 118.700 0.132 0.000 2.512 56 N HA -0.093 4.648 4.740 0.001 0.000 0.183 56 N C 1.097 176.569 175.510 -0.065 0.000 1.073 56 N CA 1.057 54.101 53.050 -0.010 0.000 0.911 56 N CB -0.273 38.254 38.487 0.066 0.000 0.964 56 N HN 0.330 nan 8.380 nan 0.000 0.447 57 K N -0.370 120.006 120.400 -0.039 0.000 2.358 57 K HA 0.248 4.569 4.320 0.001 0.000 0.197 57 K C 0.231 176.782 176.600 -0.081 0.000 1.025 57 K CA -0.051 56.209 56.287 -0.046 0.000 1.104 57 K CB 0.448 32.942 32.500 -0.010 0.000 0.855 57 K HN 0.096 nan 8.250 nan 0.000 0.531 58 M N 1.366 120.872 119.600 -0.157 0.000 2.274 58 M HA 0.065 4.545 4.480 0.001 0.000 0.344 58 M C 0.656 176.819 176.300 -0.229 0.000 1.161 58 M CA -0.386 54.804 55.300 -0.184 0.000 1.126 58 M CB 1.302 33.744 32.600 -0.265 0.000 1.522 58 M HN 0.043 nan 8.290 nan 0.000 0.461 59 T N -0.811 113.646 114.554 -0.162 0.000 2.813 59 T HA 0.202 4.552 4.350 0.001 0.000 0.297 59 T C -2.161 172.400 174.700 -0.232 0.000 1.036 59 T CA -1.381 60.621 62.100 -0.163 0.000 1.044 59 T CB 0.396 69.196 68.868 -0.112 0.000 0.993 59 T HN 0.396 nan 8.240 nan 0.000 0.535 60 P HA -0.079 nan 4.420 nan 0.000 0.216 60 P C 1.581 178.744 177.300 -0.228 0.000 1.150 60 P CA 0.998 63.969 63.100 -0.216 0.000 0.837 60 P CB 0.014 31.620 31.700 -0.156 0.000 0.786 61 Q N -0.304 119.370 119.800 -0.211 0.000 2.119 61 Q HA -0.152 4.189 4.340 0.001 0.000 0.201 61 Q C 2.022 177.845 176.000 -0.296 0.000 0.972 61 Q CA 1.464 57.120 55.803 -0.246 0.000 0.847 61 Q CB -0.788 27.811 28.738 -0.231 0.000 0.903 61 Q HN 0.416 nan 8.270 nan 0.000 0.433 62 E N 0.136 120.181 120.200 -0.258 0.000 2.107 62 E HA -0.170 4.180 4.350 0.001 0.000 0.191 62 E C 2.029 178.478 176.600 -0.251 0.000 0.982 62 E CA 0.832 57.094 56.400 -0.231 0.000 0.809 62 E CB 0.003 29.646 29.700 -0.094 0.000 0.756 62 E HN 0.435 nan 8.360 nan 0.000 0.459 63 Q N 0.232 119.817 119.800 -0.358 0.000 2.123 63 Q HA -0.128 4.212 4.340 0.001 0.000 0.199 63 Q C 2.245 178.134 176.000 -0.184 0.000 0.966 63 Q CA 0.637 56.181 55.803 -0.433 0.000 0.845 63 Q CB -0.010 28.275 28.738 -0.754 0.000 0.907 63 Q HN 0.175 nan 8.270 nan 0.000 0.439 64 L N 0.702 121.776 121.223 -0.248 0.000 2.027 64 L HA -0.105 4.236 4.340 0.001 0.000 0.206 64 L C 2.187 178.829 176.870 -0.379 0.000 1.074 64 L CA 2.001 56.675 54.840 -0.277 0.000 0.745 64 L CB -0.743 41.140 42.059 -0.293 0.000 0.898 64 L HN 0.107 nan 8.230 nan 0.000 0.433 65 A N -1.673 120.901 122.820 -0.410 0.000 1.902 65 A HA -0.204 4.117 4.320 0.001 0.000 0.217 65 A C 2.254 179.583 177.584 -0.426 0.000 1.181 65 A CA 2.299 54.026 52.037 -0.516 0.000 0.623 65 A CB -1.203 17.457 19.000 -0.566 0.000 0.818 65 A HN 0.511 nan 8.150 nan 0.000 0.443 66 T N 0.206 114.590 114.554 -0.285 0.000 2.708 66 T HA -0.153 4.198 4.350 0.001 0.000 0.266 66 T C 1.989 176.445 174.700 -0.407 0.000 1.037 66 T CA 1.683 63.570 62.100 -0.356 0.000 1.146 66 T CB -0.272 68.537 68.868 -0.098 0.000 0.865 66 T HN 0.302 nan 8.240 nan 0.000 0.435 67 M N 1.014 120.541 119.600 -0.120 0.000 2.117 67 M HA -0.019 4.461 4.480 0.001 0.000 0.262 67 M C 2.305 178.532 176.300 -0.121 0.000 1.065 67 M CA 1.554 56.873 55.300 0.032 0.000 1.114 67 M CB -1.015 31.544 32.600 -0.068 0.000 1.361 67 M HN 0.220 nan 8.290 nan 0.000 0.408 68 R N -0.653 119.600 120.500 -0.412 0.000 2.075 68 R HA -0.046 4.295 4.340 0.001 0.000 0.232 68 R C 2.354 178.484 176.300 -0.283 0.000 1.126 68 R CA 0.965 56.668 56.100 -0.661 0.000 0.963 68 R CB -0.541 28.883 30.300 -1.461 0.000 0.858 68 R HN 0.162 nan 8.270 nan 0.000 0.435 69 V N 0.774 120.531 119.914 -0.262 0.000 2.287 69 V HA -0.248 3.873 4.120 0.001 0.000 0.248 69 V C 2.035 178.223 176.094 0.156 0.000 1.053 69 V CA 1.693 63.974 62.300 -0.031 0.000 1.027 69 V CB -0.473 31.314 31.823 -0.059 0.000 0.646 69 V HN 0.176 nan 8.190 nan 0.000 0.447 70 F N 0.622 120.544 119.950 -0.047 0.000 2.216 70 F HA -0.128 4.400 4.527 0.001 0.000 0.300 70 F C 2.605 178.279 175.800 -0.210 0.000 1.085 70 F CA 1.625 59.491 58.000 -0.224 0.000 1.326 70 F CB -1.781 37.092 39.000 -0.211 0.000 1.027 70 F HN 0.168 nan 8.300 nan 0.000 0.497 71 T N -0.586 114.080 114.554 0.187 0.000 2.857 71 T HA -0.064 4.287 4.350 0.001 0.000 0.266 71 T C 2.359 177.104 174.700 0.074 0.000 1.048 71 T CA 1.305 63.400 62.100 -0.009 0.000 1.139 71 T CB -0.805 67.953 68.868 -0.184 0.000 0.874 71 T HN 0.375 nan 8.240 nan 0.000 0.455 72 G N 1.265 110.176 108.800 0.185 0.000 2.408 72 G HA2 -0.097 3.864 3.960 0.001 0.000 0.217 72 G HA3 -0.097 3.864 3.960 0.001 0.000 0.217 72 G C 1.477 176.430 174.900 0.089 0.000 1.150 72 G CA 0.369 45.599 45.100 0.218 0.000 0.776 72 G HN 0.427 nan 8.290 nan 0.000 0.542 73 L N 0.478 121.691 121.223 -0.016 0.000 2.093 73 L HA -0.061 4.280 4.340 0.001 0.000 0.208 73 L C 3.174 180.023 176.870 -0.034 0.000 1.085 73 L CA 1.427 56.214 54.840 -0.089 0.000 0.755 73 L CB -0.711 41.069 42.059 -0.466 0.000 0.904 73 L HN 0.161 nan 8.230 nan 0.000 0.435 74 T N 0.366 114.838 114.554 -0.138 0.000 2.746 74 T HA -0.210 4.141 4.350 0.001 0.000 0.267 74 T C 1.825 176.668 174.700 0.238 0.000 1.039 74 T CA 1.415 63.614 62.100 0.165 0.000 1.142 74 T CB -0.283 68.746 68.868 0.268 0.000 0.866 74 T HN 0.132 nan 8.240 nan 0.000 0.444 75 L N 1.144 122.480 121.223 0.188 0.000 1.989 75 L HA -0.008 4.333 4.340 0.001 0.000 0.211 75 L C 2.185 179.154 176.870 0.165 0.000 1.071 75 L CA 1.665 56.609 54.840 0.174 0.000 0.749 75 L CB -0.784 41.346 42.059 0.119 0.000 0.890 75 L HN 0.247 nan 8.230 nan 0.000 0.431 76 L N -0.693 120.624 121.223 0.156 0.000 2.046 76 L HA -0.215 4.125 4.340 0.001 0.000 0.208 76 L C 2.282 179.345 176.870 0.322 0.000 1.077 76 L CA 1.483 56.412 54.840 0.148 0.000 0.747 76 L CB -0.962 41.092 42.059 -0.007 0.000 0.896 76 L HN 0.347 nan 8.230 nan 0.000 0.432 77 D N -0.595 120.080 120.400 0.458 0.000 2.178 77 D HA -0.125 4.516 4.640 0.001 0.000 0.202 77 D C 2.125 178.592 176.300 0.279 0.000 0.974 77 D CA 1.481 55.747 54.000 0.443 0.000 0.841 77 D CB 0.001 41.068 40.800 0.445 0.000 0.953 77 D HN 0.301 nan 8.370 nan 0.000 0.478 78 T N 1.398 116.097 114.554 0.242 0.000 2.708 78 T HA -0.092 4.258 4.350 0.001 0.000 0.266 78 T C 2.259 177.052 174.700 0.156 0.000 1.037 78 T CA 0.593 62.803 62.100 0.183 0.000 1.146 78 T CB -0.126 68.851 68.868 0.181 0.000 0.865 78 T HN 0.151 nan 8.240 nan 0.000 0.435 79 I N 0.785 121.456 120.570 0.169 0.000 2.179 79 I HA -0.199 3.972 4.170 0.001 0.000 0.242 79 I C 2.829 179.039 176.117 0.155 0.000 1.088 79 I CA 1.286 62.686 61.300 0.166 0.000 1.357 79 I CB -0.347 37.763 38.000 0.184 0.000 1.051 79 I HN 0.197 nan 8.210 nan 0.000 0.409 80 Q N 1.092 121.007 119.800 0.190 0.000 2.124 80 Q HA -0.132 4.209 4.340 0.001 0.000 0.202 80 Q C 2.027 178.062 176.000 0.059 0.000 0.977 80 Q CA 2.067 57.959 55.803 0.148 0.000 0.850 80 Q CB -0.512 28.399 28.738 0.288 0.000 0.901 80 Q HN 0.491 nan 8.270 nan 0.000 0.429 81 G N -1.319 107.536 108.800 0.091 0.000 2.396 81 G HA2 -0.167 3.793 3.960 0.001 0.000 0.214 81 G HA3 -0.167 3.793 3.960 0.001 0.000 0.214 81 G C 1.379 176.301 174.900 0.036 0.000 1.166 81 G CA 1.119 46.250 45.100 0.051 0.000 0.793 81 G HN 0.529 nan 8.290 nan 0.000 0.533 82 T N -2.629 111.952 114.554 0.046 0.000 3.060 82 T HA 0.325 4.676 4.350 0.001 0.000 0.249 82 T C 1.580 176.288 174.700 0.014 0.000 1.079 82 T CA 0.865 62.988 62.100 0.038 0.000 1.013 82 T CB 0.695 69.598 68.868 0.058 0.000 0.975 82 T HN 0.032 nan 8.240 nan 0.000 0.518 83 V N 0.098 120.001 119.914 -0.017 0.000 3.177 83 V HA 0.402 4.523 4.120 0.001 0.000 0.219 83 V C 2.771 178.680 176.094 -0.308 0.000 1.344 83 V CA 0.542 62.808 62.300 -0.056 0.000 1.324 83 V CB -0.674 31.195 31.823 0.077 0.000 1.165 83 V HN 0.436 nan 8.190 nan 0.000 0.510 84 G N 0.649 109.124 108.800 -0.542 0.000 2.484 84 G HA2 -0.187 3.773 3.960 0.001 0.000 0.215 84 G HA3 -0.187 3.773 3.960 0.001 0.000 0.215 84 G C 1.737 176.228 174.900 -0.681 0.000 1.219 84 G CA 1.503 45.823 45.100 -1.300 0.000 0.791 84 G HN 0.596 nan 8.290 nan 0.000 0.550 85 A N 0.778 123.398 122.820 -0.334 0.000 1.908 85 A HA -0.034 4.287 4.320 0.001 0.000 0.218 85 A C 2.362 179.818 177.584 -0.213 0.000 1.181 85 A CA 1.713 53.614 52.037 -0.227 0.000 0.627 85 A CB -0.350 18.610 19.000 -0.067 0.000 0.818 85 A HN 0.296 nan 8.150 nan 0.000 0.445 86 I N 1.141 121.624 120.570 -0.146 0.000 2.208 86 I HA -0.211 3.960 4.170 0.001 0.000 0.245 86 I C 2.771 178.825 176.117 -0.104 0.000 1.097 86 I CA 2.097 63.351 61.300 -0.077 0.000 1.363 86 I CB -1.719 36.255 38.000 -0.044 0.000 1.051 86 I HN 0.535 nan 8.210 nan 0.000 0.413 87 S N 0.717 116.312 115.700 -0.176 0.000 2.474 87 S HA -0.036 4.435 4.470 0.001 0.000 0.235 87 S C 1.898 176.421 174.600 -0.129 0.000 0.997 87 S CA 0.578 58.708 58.200 -0.117 0.000 0.949 87 S CB -0.674 62.468 63.200 -0.097 0.000 0.766 87 S HN 0.488 nan 8.310 nan 0.000 0.517 88 L N 0.494 121.558 121.223 -0.265 0.000 2.341 88 L HA 0.079 4.420 4.340 0.001 0.000 0.214 88 L C 2.317 179.087 176.870 -0.167 0.000 1.115 88 L CA 0.147 54.772 54.840 -0.358 0.000 0.820 88 L CB -0.533 40.973 42.059 -0.922 0.000 0.944 88 L HN 0.288 nan 8.230 nan 0.000 0.452 89 L N 0.730 121.933 121.223 -0.032 0.000 1.971 89 L HA -0.176 4.165 4.340 0.001 0.000 0.215 89 L C 0.174 177.116 176.870 0.121 0.000 1.072 89 L CA 2.481 57.417 54.840 0.161 0.000 0.758 89 L CB -2.579 39.552 42.059 0.121 0.000 0.889 89 L HN 0.236 nan 8.230 nan 0.000 0.433 90 P HA -0.117 nan 4.420 nan 0.000 0.221 90 P C 0.708 178.044 177.300 0.060 0.000 1.145 90 P CA 1.215 64.350 63.100 0.059 0.000 0.795 90 P CB -0.031 31.698 31.700 0.047 0.000 0.775 91 D N -1.009 119.430 120.400 0.064 0.000 2.339 91 D HA 0.131 4.771 4.640 0.001 0.000 0.217 91 D C 0.807 177.159 176.300 0.087 0.000 1.050 91 D CA 0.040 54.075 54.000 0.058 0.000 0.856 91 D CB -0.113 40.712 40.800 0.041 0.000 0.922 91 D HN 0.093 nan 8.370 nan 0.000 0.518 92 A N 1.362 124.269 122.820 0.146 0.000 2.561 92 A HA -0.051 4.270 4.320 0.001 0.000 0.234 92 A C 1.351 178.975 177.584 0.066 0.000 1.055 92 A CA 0.151 52.288 52.037 0.166 0.000 0.756 92 A CB 0.638 19.747 19.000 0.182 0.000 0.986 92 A HN -0.108 nan 8.150 nan 0.000 0.505 93 E N 0.221 120.447 120.200 0.044 0.000 2.230 93 E HA -0.006 4.345 4.350 0.001 0.000 0.192 93 E C 0.873 177.472 176.600 -0.001 0.000 0.987 93 E CA 1.499 57.904 56.400 0.009 0.000 0.841 93 E CB -0.030 29.667 29.700 -0.005 0.000 0.783 93 E HN 0.894 nan 8.360 nan 0.000 0.481 94 T N -3.677 110.873 114.554 -0.005 0.000 2.883 94 T HA 0.447 4.798 4.350 0.001 0.000 0.296 94 T C 0.982 175.596 174.700 -0.142 0.000 1.117 94 T CA -0.696 61.378 62.100 -0.042 0.000 1.006 94 T CB 1.341 70.241 68.868 0.053 0.000 1.191 94 T HN -0.230 nan 8.240 nan 0.000 0.508 95 M N 0.115 119.525 119.600 -0.316 0.000 2.319 95 M HA 0.009 4.490 4.480 0.001 0.000 0.265 95 M C 1.699 177.648 176.300 -0.584 0.000 1.068 95 M CA 1.429 56.472 55.300 -0.428 0.000 1.118 95 M CB -0.566 31.723 32.600 -0.518 0.000 1.395 95 M HN 0.784 nan 8.290 nan 0.000 0.435 96 H N -0.470 118.341 119.070 -0.432 0.000 2.423 96 H HA -0.094 4.463 4.556 0.001 0.000 0.297 96 H C 1.955 177.144 175.328 -0.232 0.000 1.075 96 H CA 1.366 57.044 56.048 -0.616 0.000 1.342 96 H CB -0.214 29.046 29.762 -0.836 0.000 1.395 96 H HN 0.463 nan 8.280 nan 0.000 0.530 97 E N 1.375 121.534 120.200 -0.069 0.000 2.110 97 E HA -0.201 4.149 4.350 0.001 0.000 0.193 97 E C 1.506 177.928 176.600 -0.296 0.000 0.988 97 E CA 1.018 57.357 56.400 -0.101 0.000 0.804 97 E CB 0.117 29.766 29.700 -0.085 0.000 0.745 97 E HN 0.625 nan 8.360 nan 0.000 0.458 98 E N 0.208 120.338 120.200 -0.117 0.000 2.110 98 E HA -0.178 4.173 4.350 0.001 0.000 0.193 98 E C 2.063 178.721 176.600 0.096 0.000 0.988 98 E CA 0.867 57.293 56.400 0.044 0.000 0.804 98 E CB -0.126 29.605 29.700 0.050 0.000 0.745 98 E HN 0.356 nan 8.360 nan 0.000 0.458 99 A N 1.025 123.890 122.820 0.075 0.000 1.902 99 A HA -0.154 4.167 4.320 0.001 0.000 0.217 99 A C 2.509 180.372 177.584 0.464 0.000 1.181 99 A CA 1.182 53.378 52.037 0.265 0.000 0.623 99 A CB -0.687 18.448 19.000 0.224 0.000 0.818 99 A HN 0.119 nan 8.150 nan 0.000 0.443 100 V N -1.099 119.023 119.914 0.347 0.000 2.343 100 V HA -0.281 3.840 4.120 0.001 0.000 0.247 100 V C 2.414 178.629 176.094 0.202 0.000 1.051 100 V CA 1.956 64.422 62.300 0.277 0.000 1.036 100 V CB -1.093 30.734 31.823 0.007 0.000 0.654 100 V HN 0.656 nan 8.190 nan 0.000 0.451 101 Y N 1.402 121.843 120.300 0.236 0.000 2.274 101 Y HA -0.208 4.343 4.550 0.001 0.000 0.290 101 Y C 2.939 178.909 175.900 0.116 0.000 1.145 101 Y CA 1.418 59.607 58.100 0.148 0.000 1.203 101 Y CB -1.701 36.835 38.460 0.127 0.000 0.984 101 Y HN 0.508 nan 8.280 nan 0.000 0.533 102 T N -1.906 112.829 114.554 0.302 0.000 2.867 102 T HA -0.208 4.143 4.350 0.001 0.000 0.268 102 T C 1.864 176.691 174.700 0.212 0.000 1.057 102 T CA 1.375 63.612 62.100 0.228 0.000 1.136 102 T CB -0.577 68.418 68.868 0.212 0.000 0.874 102 T HN 0.436 nan 8.240 nan 0.000 0.466 103 N N 1.388 120.214 118.700 0.211 0.000 2.142 103 N HA -0.063 4.678 4.740 0.001 0.000 0.186 103 N C 2.014 177.591 175.510 0.111 0.000 1.023 103 N CA 1.336 54.469 53.050 0.137 0.000 0.852 103 N CB -0.270 38.200 38.487 -0.029 0.000 0.998 103 N HN 0.501 nan 8.380 nan 0.000 0.424 104 I N 1.347 121.943 120.570 0.044 0.000 2.226 104 I HA -0.225 3.946 4.170 0.001 0.000 0.245 104 I C 2.613 178.690 176.117 -0.066 0.000 1.100 104 I CA 1.032 62.231 61.300 -0.168 0.000 1.374 104 I CB -0.374 37.457 38.000 -0.282 0.000 1.057 104 I HN 0.154 nan 8.210 nan 0.000 0.413 105 A N 1.000 123.845 122.820 0.042 0.000 1.865 105 A HA -0.288 4.033 4.320 0.001 0.000 0.217 105 A C 2.248 179.877 177.584 0.075 0.000 1.191 105 A CA 1.775 53.846 52.037 0.056 0.000 0.623 105 A CB -1.089 17.964 19.000 0.089 0.000 0.826 105 A HN 0.457 nan 8.150 nan 0.000 0.444 106 F N 0.228 120.161 119.950 -0.029 0.000 2.095 106 F HA -0.201 4.327 4.527 0.001 0.000 0.298 106 F C 2.144 177.871 175.800 -0.123 0.000 1.104 106 F CA 2.048 60.018 58.000 -0.050 0.000 1.232 106 F CB -0.332 38.652 39.000 -0.027 0.000 0.987 106 F HN 0.110 nan 8.300 nan 0.000 0.475 107 M N 0.331 119.659 119.600 -0.454 0.000 2.296 107 M HA -0.124 4.357 4.480 0.001 0.000 0.265 107 M C 1.958 177.741 176.300 -0.861 0.000 1.064 107 M CA 1.155 56.005 55.300 -0.751 0.000 1.109 107 M CB -1.252 31.128 32.600 -0.367 0.000 1.396 107 M HN 0.173 nan 8.290 nan 0.000 0.430 108 E N -0.141 119.774 120.200 -0.476 0.000 2.150 108 E HA -0.072 4.278 4.350 0.001 0.000 0.193 108 E C 2.148 178.634 176.600 -0.189 0.000 0.985 108 E CA 1.001 57.224 56.400 -0.296 0.000 0.814 108 E CB -0.327 29.381 29.700 0.013 0.000 0.752 108 E HN 0.401 nan 8.360 nan 0.000 0.466 109 S N 0.549 116.126 115.700 -0.205 0.000 2.402 109 S HA -0.078 4.393 4.470 0.001 0.000 0.229 109 S C 2.216 176.674 174.600 -0.238 0.000 1.021 109 S CA 0.699 58.824 58.200 -0.124 0.000 0.974 109 S CB -0.056 63.123 63.200 -0.036 0.000 0.800 109 S HN 0.051 nan 8.310 nan 0.000 0.484 110 V N 1.570 121.165 119.914 -0.532 0.000 2.427 110 V HA -0.185 3.935 4.120 0.001 0.000 0.248 110 V C 1.973 177.818 176.094 -0.415 0.000 1.051 110 V CA 1.637 63.562 62.300 -0.626 0.000 1.048 110 V CB -0.776 30.395 31.823 -1.086 0.000 0.666 110 V HN 0.608 nan 8.190 nan 0.000 0.456 111 H N 0.058 118.914 119.070 -0.356 0.000 2.293 111 H HA -0.134 4.423 4.556 0.001 0.000 0.300 111 H C 2.384 177.600 175.328 -0.186 0.000 1.082 111 H CA 1.143 57.059 56.048 -0.221 0.000 1.308 111 H CB -0.113 29.625 29.762 -0.040 0.000 1.375 111 H HN 0.470 nan 8.280 nan 0.000 0.495 112 A N 1.373 124.291 122.820 0.164 0.000 1.883 112 A HA -0.246 4.075 4.320 0.001 0.000 0.217 112 A C 2.196 179.878 177.584 0.164 0.000 1.186 112 A CA 1.935 54.140 52.037 0.280 0.000 0.624 112 A CB -0.492 18.642 19.000 0.224 0.000 0.822 112 A HN 0.331 nan 8.150 nan 0.000 0.444 113 K N 0.194 120.605 120.400 0.018 0.000 2.148 113 K HA -0.141 4.180 4.320 0.001 0.000 0.204 113 K C 2.295 178.855 176.600 -0.067 0.000 1.050 113 K CA 1.593 57.877 56.287 -0.005 0.000 0.942 113 K CB -0.201 32.264 32.500 -0.060 0.000 0.724 113 K HN 0.605 nan 8.250 nan 0.000 0.446 114 S N -0.370 115.218 115.700 -0.186 0.000 2.399 114 S HA -0.192 4.279 4.470 0.001 0.000 0.231 114 S C 1.821 176.208 174.600 -0.356 0.000 1.022 114 S CA 0.952 59.004 58.200 -0.246 0.000 0.983 114 S CB -0.603 62.480 63.200 -0.195 0.000 0.803 114 S HN 0.386 nan 8.310 nan 0.000 0.480 115 Y N 2.132 122.304 120.300 -0.214 0.000 2.224 115 Y HA 0.051 4.601 4.550 0.001 0.000 0.289 115 Y C 3.135 178.780 175.900 -0.425 0.000 1.146 115 Y CA 0.899 58.716 58.100 -0.471 0.000 1.182 115 Y CB -0.959 37.249 38.460 -0.421 0.000 0.983 115 Y HN 0.276 nan 8.280 nan 0.000 0.524 116 S N -0.049 115.682 115.700 0.052 0.000 2.383 116 S HA -0.167 4.303 4.470 0.001 0.000 0.227 116 S C 1.778 176.446 174.600 0.112 0.000 1.026 116 S CA 1.210 59.541 58.200 0.218 0.000 0.981 116 S CB -0.357 62.991 63.200 0.246 0.000 0.818 116 S HN 0.499 nan 8.310 nan 0.000 0.472 117 N N 1.560 120.261 118.700 0.001 0.000 2.120 117 N HA 0.019 4.760 4.740 0.001 0.000 0.188 117 N C 1.542 177.034 175.510 -0.031 0.000 1.024 117 N CA 1.066 54.108 53.050 -0.013 0.000 0.852 117 N CB -0.369 38.089 38.487 -0.049 0.000 1.003 117 N HN 0.359 nan 8.380 nan 0.000 0.424 118 I N -0.231 120.272 120.570 -0.113 0.000 2.142 118 I HA -0.271 3.900 4.170 0.001 0.000 0.240 118 I C 1.511 177.619 176.117 -0.015 0.000 1.078 118 I CA 0.949 62.176 61.300 -0.121 0.000 1.343 118 I CB -0.271 37.597 38.000 -0.219 0.000 1.046 118 I HN 0.012 nan 8.210 nan 0.000 0.405 119 F N 0.695 120.674 119.950 0.048 0.000 2.069 119 F HA -0.250 4.278 4.527 0.001 0.000 0.298 119 F C 2.593 178.391 175.800 -0.004 0.000 1.113 119 F CA 1.517 59.539 58.000 0.037 0.000 1.214 119 F CB -1.074 38.017 39.000 0.152 0.000 0.978 119 F HN 0.006 nan 8.300 nan 0.000 0.474 120 M N -0.883 118.871 119.600 0.256 0.000 2.267 120 M HA -0.199 4.281 4.480 0.001 0.000 0.263 120 M C 1.820 178.156 176.300 0.061 0.000 1.063 120 M CA 1.878 57.260 55.300 0.136 0.000 1.090 120 M CB -0.754 31.914 32.600 0.112 0.000 1.392 120 M HN 0.093 nan 8.290 nan 0.000 0.422 121 T N 0.185 114.753 114.554 0.023 0.000 2.937 121 T HA 0.099 4.450 4.350 0.001 0.000 0.260 121 T C 1.745 176.395 174.700 -0.082 0.000 1.051 121 T CA 0.837 62.921 62.100 -0.027 0.000 1.141 121 T CB 0.079 68.918 68.868 -0.048 0.000 0.879 121 T HN 0.329 nan 8.240 nan 0.000 0.459 122 L N -0.203 120.913 121.223 -0.178 0.000 2.425 122 L HA 0.469 4.809 4.340 0.001 0.000 0.215 122 L C 1.176 177.881 176.870 -0.276 0.000 1.065 122 L CA -0.150 54.428 54.840 -0.437 0.000 0.842 122 L CB -0.129 41.309 42.059 -1.034 0.000 1.033 122 L HN 0.103 nan 8.230 nan 0.000 0.474 123 A N 0.303 123.074 122.820 -0.082 0.000 2.294 123 A HA 0.589 4.909 4.320 0.001 0.000 0.330 123 A C 0.209 177.846 177.584 0.089 0.000 1.133 123 A CA -0.359 51.733 52.037 0.091 0.000 0.836 123 A CB 0.884 19.939 19.000 0.091 0.000 1.190 123 A HN 0.191 nan 8.150 nan 0.000 0.492 124 S N 0.168 115.931 115.700 0.106 0.000 2.617 124 S HA 0.276 4.747 4.470 0.001 0.000 0.269 124 S C 0.960 175.586 174.600 0.045 0.000 1.292 124 S CA 0.317 58.560 58.200 0.072 0.000 1.010 124 S CB 0.800 64.044 63.200 0.072 0.000 0.944 124 S HN 0.637 nan 8.310 nan 0.000 0.536 125 T N 2.925 117.502 114.554 0.038 0.000 2.759 125 T HA -0.030 4.321 4.350 0.001 0.000 0.269 125 T C -0.986 173.729 174.700 0.024 0.000 1.042 125 T CA 1.772 63.890 62.100 0.029 0.000 1.140 125 T CB -1.462 67.423 68.868 0.027 0.000 0.864 125 T HN 0.572 nan 8.240 nan 0.000 0.455 126 P HA -0.032 nan 4.420 nan 0.000 0.217 126 P C 1.700 179.009 177.300 0.016 0.000 1.150 126 P CA 1.062 64.176 63.100 0.023 0.000 0.832 126 P CB -0.032 31.681 31.700 0.022 0.000 0.787 127 Q N -0.988 118.819 119.800 0.012 0.000 2.119 127 Q HA -0.099 4.242 4.340 0.001 0.000 0.201 127 Q C 2.141 178.099 176.000 -0.070 0.000 0.972 127 Q CA 1.131 56.928 55.803 -0.010 0.000 0.847 127 Q CB -0.487 28.271 28.738 0.032 0.000 0.903 127 Q HN 0.290 nan 8.270 nan 0.000 0.433 128 I N 1.089 121.610 120.570 -0.082 0.000 2.202 128 I HA -0.277 3.894 4.170 0.001 0.000 0.242 128 I C 1.799 177.964 176.117 0.080 0.000 1.091 128 I CA 0.815 62.032 61.300 -0.139 0.000 1.368 128 I CB -0.351 37.608 38.000 -0.068 0.000 1.058 128 I HN 0.223 nan 8.210 nan 0.000 0.410 129 N N 0.822 119.575 118.700 0.089 0.000 2.166 129 N HA -0.185 4.556 4.740 0.001 0.000 0.186 129 N C 1.718 177.311 175.510 0.138 0.000 1.019 129 N CA 1.276 54.406 53.050 0.133 0.000 0.856 129 N CB -0.275 38.253 38.487 0.068 0.000 0.993 129 N HN 0.465 nan 8.380 nan 0.000 0.426 130 E N 0.692 120.937 120.200 0.075 0.000 2.110 130 E HA -0.062 4.288 4.350 0.001 0.000 0.193 130 E C 1.899 178.556 176.600 0.096 0.000 0.988 130 E CA 0.952 57.397 56.400 0.074 0.000 0.804 130 E CB -0.015 29.702 29.700 0.029 0.000 0.745 130 E HN 0.352 nan 8.360 nan 0.000 0.458 131 A N 0.484 123.309 122.820 0.009 0.000 1.898 131 A HA -0.132 4.189 4.320 0.001 0.000 0.216 131 A C 1.830 179.433 177.584 0.032 0.000 1.181 131 A CA 0.926 52.925 52.037 -0.063 0.000 0.620 131 A CB -0.619 18.200 19.000 -0.302 0.000 0.819 131 A HN 0.156 nan 8.150 nan 0.000 0.442 132 F N -0.102 119.897 119.950 0.082 0.000 2.134 132 F HA -0.108 4.420 4.527 0.002 0.000 0.299 132 F C 2.462 178.344 175.800 0.136 0.000 1.097 132 F CA 1.798 59.873 58.000 0.124 0.000 1.264 132 F CB -0.289 38.756 39.000 0.075 0.000 1.001 132 F HN 0.196 nan 8.300 nan 0.000 0.479 133 R N -0.445 120.219 120.500 0.272 0.000 2.083 133 R HA -0.268 4.073 4.340 0.001 0.000 0.237 133 R C 2.296 178.699 176.300 0.171 0.000 1.137 133 R CA 2.145 58.353 56.100 0.181 0.000 0.951 133 R CB -1.019 29.364 30.300 0.138 0.000 0.851 133 R HN 0.469 nan 8.270 nan 0.000 0.434 134 W N 1.632 122.942 121.300 0.017 0.000 2.321 134 W HA -0.266 4.395 4.660 0.001 0.000 0.306 134 W C 2.391 178.917 176.519 0.012 0.000 1.217 134 W CA 2.401 59.744 57.345 -0.004 0.000 1.257 134 W CB -0.385 29.052 29.460 -0.038 0.000 1.145 134 W HN 0.263 nan 8.180 nan 0.000 0.509 135 S N -0.168 115.680 115.700 0.246 0.000 2.402 135 S HA -0.208 4.263 4.470 0.001 0.000 0.229 135 S C 1.514 176.039 174.600 -0.125 0.000 1.021 135 S CA 1.522 59.708 58.200 -0.023 0.000 0.974 135 S CB -0.653 62.692 63.200 0.243 0.000 0.800 135 S HN 0.566 nan 8.310 nan 0.000 0.484 136 E N 1.044 121.232 120.200 -0.021 0.000 2.274 136 E HA -0.025 4.326 4.350 0.001 0.000 0.194 136 E C 1.633 178.173 176.600 -0.101 0.000 0.996 136 E CA 1.027 57.411 56.400 -0.026 0.000 0.840 136 E CB -0.002 29.723 29.700 0.042 0.000 0.772 136 E HN 0.755 nan 8.360 nan 0.000 0.491 137 E N 0.489 120.585 120.200 -0.173 0.000 2.498 137 E HA 0.038 4.389 4.350 0.001 0.000 0.203 137 E C 0.279 176.696 176.600 -0.305 0.000 1.013 137 E CA -0.244 56.044 56.400 -0.186 0.000 0.927 137 E CB 0.254 29.880 29.700 -0.123 0.000 1.012 137 E HN 0.044 nan 8.360 nan 0.000 0.482 138 N N 2.173 120.561 118.700 -0.520 0.000 2.420 138 N HA -0.037 4.704 4.740 0.001 0.000 0.262 138 N C 0.421 175.757 175.510 -0.290 0.000 1.144 138 N CA 0.314 53.017 53.050 -0.578 0.000 0.952 138 N CB 0.898 38.746 38.487 -1.065 0.000 1.081 138 N HN 0.123 nan 8.380 nan 0.000 0.480 139 E N 3.016 123.106 120.200 -0.183 0.000 2.110 139 E HA -0.178 4.172 4.350 0.001 0.000 0.193 139 E C 0.970 177.520 176.600 -0.082 0.000 0.988 139 E CA 1.356 57.690 56.400 -0.110 0.000 0.804 139 E CB 0.100 29.756 29.700 -0.074 0.000 0.745 139 E HN 0.701 nan 8.360 nan 0.000 0.458 140 N N 0.417 119.089 118.700 -0.046 0.000 2.216 140 N HA -0.123 4.618 4.740 0.001 0.000 0.183 140 N C 1.724 177.169 175.510 -0.107 0.000 1.017 140 N CA 0.363 53.407 53.050 -0.011 0.000 0.861 140 N CB 0.008 38.564 38.487 0.115 0.000 0.986 140 N HN 0.015 nan 8.380 nan 0.000 0.428 141 L N 1.168 122.298 121.223 -0.154 0.000 2.056 141 L HA -0.083 4.258 4.340 0.001 0.000 0.207 141 L C 1.971 178.722 176.870 -0.199 0.000 1.078 141 L CA 1.681 56.335 54.840 -0.309 0.000 0.749 141 L CB -0.514 41.393 42.059 -0.253 0.000 0.901 141 L HN 0.134 nan 8.230 nan 0.000 0.433 142 Q N -0.362 119.347 119.800 -0.152 0.000 2.119 142 Q HA -0.217 4.123 4.340 0.001 0.000 0.201 142 Q C 2.389 178.336 176.000 -0.088 0.000 0.972 142 Q CA 1.570 57.309 55.803 -0.106 0.000 0.847 142 Q CB -0.330 28.351 28.738 -0.096 0.000 0.903 142 Q HN 0.563 nan 8.270 nan 0.000 0.433 143 R N 1.512 121.960 120.500 -0.087 0.000 2.070 143 R HA -0.163 4.177 4.340 0.001 0.000 0.233 143 R C 2.333 178.592 176.300 -0.070 0.000 1.137 143 R CA 1.943 58.004 56.100 -0.065 0.000 0.945 143 R CB -0.045 30.227 30.300 -0.046 0.000 0.845 143 R HN 0.227 nan 8.270 nan 0.000 0.430 144 K N -0.182 120.160 120.400 -0.097 0.000 2.057 144 K HA -0.046 4.274 4.320 0.001 0.000 0.207 144 K C 2.006 178.551 176.600 -0.092 0.000 1.049 144 K CA 1.540 57.770 56.287 -0.095 0.000 0.931 144 K CB -0.403 32.009 32.500 -0.147 0.000 0.714 144 K HN 0.186 nan 8.250 nan 0.000 0.440 145 A N 1.932 124.693 122.820 -0.099 0.000 1.883 145 A HA -0.167 4.153 4.320 0.001 0.000 0.217 145 A C 2.008 179.561 177.584 -0.053 0.000 1.186 145 A CA 1.839 53.837 52.037 -0.064 0.000 0.624 145 A CB -0.430 18.542 19.000 -0.046 0.000 0.822 145 A HN 0.385 nan 8.150 nan 0.000 0.444 146 K N -0.610 119.755 120.400 -0.058 0.000 2.155 146 K HA 0.069 4.389 4.320 0.001 0.000 0.203 146 K C 1.766 178.309 176.600 -0.095 0.000 1.052 146 K CA 1.111 57.360 56.287 -0.063 0.000 0.948 146 K CB -0.263 32.203 32.500 -0.056 0.000 0.728 146 K HN 0.531 nan 8.250 nan 0.000 0.448 147 I N 1.087 121.606 120.570 -0.085 0.000 2.252 147 I HA -0.270 3.901 4.170 0.001 0.000 0.245 147 I C 2.081 178.139 176.117 -0.099 0.000 1.102 147 I CA 0.898 62.145 61.300 -0.089 0.000 1.385 147 I CB -0.213 37.782 38.000 -0.008 0.000 1.064 147 I HN 0.106 nan 8.210 nan 0.000 0.414 148 I N 0.447 120.962 120.570 -0.092 0.000 2.202 148 I HA -0.269 3.902 4.170 0.001 0.000 0.242 148 I C 2.580 178.454 176.117 -0.406 0.000 1.091 148 I CA 1.839 63.014 61.300 -0.208 0.000 1.368 148 I CB -0.877 36.990 38.000 -0.221 0.000 1.058 148 I HN 0.271 nan 8.210 nan 0.000 0.410 149 M N 0.596 120.072 119.600 -0.206 0.000 2.279 149 M HA -0.179 4.302 4.480 0.001 0.000 0.264 149 M C 2.444 178.683 176.300 -0.102 0.000 1.062 149 M CA 1.871 57.124 55.300 -0.079 0.000 1.099 149 M CB -0.468 32.150 32.600 0.029 0.000 1.394 149 M HN 0.346 nan 8.290 nan 0.000 0.426 150 S N 0.040 115.609 115.700 -0.218 0.000 2.383 150 S HA -0.183 4.287 4.470 0.001 0.000 0.229 150 S C 1.706 176.097 174.600 -0.348 0.000 1.030 150 S CA 1.163 59.182 58.200 -0.302 0.000 1.002 150 S CB -0.791 62.144 63.200 -0.441 0.000 0.829 150 S HN 0.466 nan 8.310 nan 0.000 0.467 151 Y N 0.494 120.739 120.300 -0.091 0.000 2.220 151 Y HA 0.101 4.651 4.550 0.001 0.000 0.291 151 Y C 2.455 178.386 175.900 0.052 0.000 1.129 151 Y CA 0.640 58.714 58.100 -0.044 0.000 1.161 151 Y CB -1.020 37.398 38.460 -0.071 0.000 0.997 151 Y HN 0.201 nan 8.280 nan 0.000 0.522 152 Y N 0.044 120.438 120.300 0.156 0.000 2.207 152 Y HA -0.200 4.351 4.550 0.001 0.000 0.287 152 Y C 1.829 177.762 175.900 0.056 0.000 1.156 152 Y CA 0.812 58.966 58.100 0.090 0.000 1.182 152 Y CB -0.844 37.655 38.460 0.064 0.000 0.979 152 Y HN 0.219 nan 8.280 nan 0.000 0.521 153 N N 0.043 118.854 118.700 0.186 0.000 2.398 153 N HA 0.057 4.798 4.740 0.001 0.000 0.188 153 N C 1.017 176.570 175.510 0.072 0.000 1.122 153 N CA 0.510 53.623 53.050 0.104 0.000 0.866 153 N CB 0.215 38.740 38.487 0.063 0.000 0.970 153 N HN 0.253 nan 8.380 nan 0.000 0.462 154 G N 0.933 109.786 108.800 0.089 0.000 2.535 154 G HA2 0.137 4.098 3.960 0.001 0.000 0.282 154 G HA3 0.137 4.098 3.960 0.001 0.000 0.282 154 G C 0.269 175.220 174.900 0.085 0.000 1.350 154 G CA -0.243 44.902 45.100 0.076 0.000 1.039 154 G HN 0.168 nan 8.290 nan 0.000 0.509 155 D N -1.896 118.548 120.400 0.073 0.000 2.431 155 D HA 0.071 4.711 4.640 0.001 0.000 0.213 155 D C -0.122 176.218 176.300 0.067 0.000 1.130 155 D CA -0.309 53.729 54.000 0.064 0.000 0.834 155 D CB 0.510 41.337 40.800 0.046 0.000 0.985 155 D HN 0.171 nan 8.370 nan 0.000 0.504 156 D N 1.122 121.572 120.400 0.083 0.000 2.359 156 D HA 0.165 4.805 4.640 0.001 0.000 0.230 156 D C -1.673 174.678 176.300 0.085 0.000 1.118 156 D CA -2.059 51.990 54.000 0.081 0.000 0.844 156 D CB 2.269 43.114 40.800 0.074 0.000 1.059 156 D HN -0.147 nan 8.370 nan 0.000 0.493 157 P HA -0.036 nan 4.420 nan 0.000 0.217 157 P C 1.677 179.008 177.300 0.052 0.000 1.150 157 P CA 0.672 63.802 63.100 0.051 0.000 0.832 157 P CB 0.399 32.113 31.700 0.023 0.000 0.787 158 L N -0.704 120.529 121.223 0.017 0.000 2.156 158 L HA -0.107 4.234 4.340 0.001 0.000 0.208 158 L C 2.174 179.129 176.870 0.141 0.000 1.095 158 L CA 1.411 56.274 54.840 0.038 0.000 0.770 158 L CB -0.682 41.196 42.059 -0.301 0.000 0.914 158 L HN -0.035 nan 8.230 nan 0.000 0.439 159 K N 0.249 120.697 120.400 0.080 0.000 2.211 159 K HA -0.131 4.190 4.320 0.001 0.000 0.203 159 K C 2.020 178.649 176.600 0.048 0.000 1.050 159 K CA 0.923 57.182 56.287 -0.048 0.000 0.945 159 K CB 0.027 32.345 32.500 -0.302 0.000 0.732 159 K HN 0.283 nan 8.250 nan 0.000 0.451 160 K N 0.988 121.470 120.400 0.137 0.000 2.097 160 K HA -0.090 4.231 4.320 0.001 0.000 0.205 160 K C 1.868 178.599 176.600 0.217 0.000 1.050 160 K CA 1.114 57.548 56.287 0.246 0.000 0.938 160 K CB 0.074 32.726 32.500 0.254 0.000 0.718 160 K HN 0.064 nan 8.250 nan 0.000 0.442 161 K N 0.534 121.013 120.400 0.132 0.000 2.103 161 K HA -0.060 4.260 4.320 0.001 0.000 0.204 161 K C 2.058 178.669 176.600 0.018 0.000 1.052 161 K CA 0.892 57.238 56.287 0.099 0.000 0.945 161 K CB 0.008 32.591 32.500 0.138 0.000 0.722 161 K HN -0.074 nan 8.250 nan 0.000 0.443 162 V N 1.529 121.409 119.914 -0.056 0.000 2.307 162 V HA -0.251 3.870 4.120 0.001 0.000 0.245 162 V C 2.381 178.422 176.094 -0.088 0.000 1.045 162 V CA 2.064 64.255 62.300 -0.183 0.000 1.024 162 V CB -0.671 31.098 31.823 -0.090 0.000 0.651 162 V HN 0.342 nan 8.190 nan 0.000 0.449 163 A N -0.700 122.091 122.820 -0.047 0.000 1.908 163 A HA -0.270 4.051 4.320 0.001 0.000 0.218 163 A C 2.563 180.187 177.584 0.066 0.000 1.181 163 A CA 2.439 54.441 52.037 -0.057 0.000 0.627 163 A CB -0.859 18.067 19.000 -0.124 0.000 0.818 163 A HN 0.482 nan 8.150 nan 0.000 0.445 164 S N -1.216 114.611 115.700 0.211 0.000 2.383 164 S HA -0.122 4.349 4.470 0.001 0.000 0.227 164 S C 2.010 176.733 174.600 0.206 0.000 1.026 164 S CA 2.076 60.450 58.200 0.289 0.000 0.981 164 S CB -0.508 62.857 63.200 0.274 0.000 0.818 164 S HN 0.642 nan 8.310 nan 0.000 0.472 165 T N 2.453 117.088 114.554 0.135 0.000 2.857 165 T HA 0.140 4.491 4.350 0.001 0.000 0.266 165 T C 1.686 176.466 174.700 0.134 0.000 1.048 165 T CA 0.917 63.099 62.100 0.138 0.000 1.139 165 T CB -0.205 68.694 68.868 0.051 0.000 0.874 165 T HN 0.307 nan 8.240 nan 0.000 0.455 166 L N 0.437 121.702 121.223 0.070 0.000 2.156 166 L HA 0.103 4.444 4.340 0.001 0.000 0.208 166 L C 2.385 179.361 176.870 0.177 0.000 1.095 166 L CA 0.717 55.618 54.840 0.101 0.000 0.770 166 L CB -0.488 41.569 42.059 -0.005 0.000 0.914 166 L HN 0.247 nan 8.230 nan 0.000 0.439 167 L N -0.288 120.993 121.223 0.097 0.000 2.005 167 L HA -0.179 4.162 4.340 0.001 0.000 0.207 167 L C 2.717 179.569 176.870 -0.029 0.000 1.072 167 L CA 1.451 56.266 54.840 -0.042 0.000 0.744 167 L CB -0.178 41.848 42.059 -0.055 0.000 0.895 167 L HN 0.219 nan 8.230 nan 0.000 0.433 168 E N -0.363 119.992 120.200 0.257 0.000 2.106 168 E HA -0.135 4.216 4.350 0.001 0.000 0.192 168 E C 2.050 179.042 176.600 0.653 0.000 0.984 168 E CA 1.489 58.241 56.400 0.585 0.000 0.806 168 E CB -0.001 30.026 29.700 0.545 0.000 0.750 168 E HN 0.499 nan 8.360 nan 0.000 0.458 169 S N -0.768 115.217 115.700 0.474 0.000 2.523 169 S HA 0.122 4.593 4.470 0.001 0.000 0.217 169 S C 0.931 175.769 174.600 0.397 0.000 0.996 169 S CA -0.281 58.184 58.200 0.441 0.000 0.921 169 S CB 0.330 63.681 63.200 0.252 0.000 0.829 169 S HN 0.217 nan 8.310 nan 0.000 0.495 170 F N 1.065 121.171 119.950 0.260 0.000 2.212 170 F HA 0.412 4.939 4.527 0.001 0.000 0.262 170 F C 1.138 177.088 175.800 0.251 0.000 0.906 170 F CA 0.028 58.142 58.000 0.190 0.000 1.127 170 F CB -0.382 38.663 39.000 0.075 0.000 1.178 170 F HN -0.055 nan 8.300 nan 0.000 0.779 171 L N 0.054 121.212 121.223 -0.109 0.000 2.127 171 L HA -0.198 4.142 4.340 0.001 0.000 0.211 171 L C 2.048 178.736 176.870 -0.304 0.000 1.089 171 L CA 1.266 55.907 54.840 -0.332 0.000 0.757 171 L CB -0.742 41.169 42.059 -0.246 0.000 0.899 171 L HN 0.164 nan 8.230 nan 0.000 0.434 172 F N -1.439 118.395 119.950 -0.193 0.000 2.502 172 F HA -0.122 4.406 4.527 0.001 0.000 0.298 172 F C 2.028 177.352 175.800 -0.794 0.000 1.111 172 F CA 0.620 58.255 58.000 -0.608 0.000 1.445 172 F CB -0.640 37.817 39.000 -0.904 0.000 1.081 172 F HN -0.004 nan 8.300 nan 0.000 0.558 173 Y N -0.275 119.951 120.300 -0.123 0.000 2.457 173 Y HA -0.158 4.393 4.550 0.001 0.000 0.292 173 Y C 2.666 178.732 175.900 0.277 0.000 1.125 173 Y CA 1.002 59.158 58.100 0.093 0.000 1.254 173 Y CB -0.932 37.508 38.460 -0.032 0.000 1.012 173 Y HN 0.051 nan 8.280 nan 0.000 0.555 174 S N -1.100 114.735 115.700 0.224 0.000 2.419 174 S HA -0.132 4.339 4.470 0.001 0.000 0.233 174 S C 2.231 177.121 174.600 0.483 0.000 1.016 174 S CA 1.147 59.554 58.200 0.346 0.000 0.974 174 S CB -0.888 62.506 63.200 0.325 0.000 0.786 174 S HN 0.447 nan 8.310 nan 0.000 0.492 175 G N 0.378 109.373 108.800 0.325 0.000 2.441 175 G HA2 0.144 4.105 3.960 0.001 0.000 0.212 175 G HA3 0.144 4.105 3.960 0.001 0.000 0.212 175 G C 0.969 176.140 174.900 0.453 0.000 1.164 175 G CA 0.106 45.407 45.100 0.335 0.000 0.811 175 G HN 0.478 nan 8.290 nan 0.000 0.535 176 F N 0.355 120.509 119.950 0.339 0.000 2.333 176 F HA 0.025 4.553 4.527 0.001 0.000 0.300 176 F C 2.180 178.180 175.800 0.334 0.000 1.083 176 F CA -0.332 57.832 58.000 0.273 0.000 1.395 176 F CB -1.063 37.981 39.000 0.073 0.000 1.056 176 F HN 0.246 nan 8.300 nan 0.000 0.529 177 Y N 0.563 121.157 120.300 0.490 0.000 2.102 177 Y HA -0.308 4.242 4.550 0.001 0.000 0.280 177 Y C 2.490 178.489 175.900 0.165 0.000 1.178 177 Y CA 1.911 60.068 58.100 0.094 0.000 1.146 177 Y CB -0.621 37.852 38.460 0.022 0.000 0.968 177 Y HN 0.107 nan 8.280 nan 0.000 0.504 178 L N 0.839 122.412 121.223 0.583 0.000 1.989 178 L HA -0.151 4.189 4.340 0.001 0.000 0.211 178 L C -0.619 176.443 176.870 0.320 0.000 1.071 178 L CA 1.956 57.157 54.840 0.602 0.000 0.749 178 L CB -1.428 41.014 42.059 0.638 0.000 0.890 178 L HN 0.143 nan 8.230 nan 0.000 0.431 179 P HA -0.174 nan 4.420 nan 0.000 0.218 179 P C 1.698 179.031 177.300 0.054 0.000 1.149 179 P CA 1.539 64.773 63.100 0.223 0.000 0.817 179 P CB -0.132 31.770 31.700 0.336 0.000 0.785 180 M N -1.696 117.895 119.600 -0.016 0.000 2.156 180 M HA -0.108 4.373 4.480 0.001 0.000 0.264 180 M C 2.375 178.538 176.300 -0.229 0.000 1.067 180 M CA 1.369 56.587 55.300 -0.138 0.000 1.131 180 M CB -1.722 30.770 32.600 -0.181 0.000 1.368 180 M HN -0.061 nan 8.290 nan 0.000 0.416 181 Y N 1.409 121.425 120.300 -0.472 0.000 2.163 181 Y HA -0.124 4.427 4.550 0.001 0.000 0.288 181 Y C 2.112 177.827 175.900 -0.308 0.000 1.136 181 Y CA 1.483 59.258 58.100 -0.542 0.000 1.147 181 Y CB -0.558 37.394 38.460 -0.846 0.000 0.987 181 Y HN 0.072 nan 8.280 nan 0.000 0.509 182 L N -1.000 120.070 121.223 -0.255 0.000 2.046 182 L HA -0.252 4.089 4.340 0.001 0.000 0.208 182 L C 2.814 179.546 176.870 -0.230 0.000 1.077 182 L CA 1.670 56.373 54.840 -0.227 0.000 0.747 182 L CB -0.959 41.127 42.059 0.044 0.000 0.896 182 L HN 0.216 nan 8.230 nan 0.000 0.432 183 S N -0.082 115.522 115.700 -0.160 0.000 2.365 183 S HA -0.241 4.230 4.470 0.001 0.000 0.225 183 S C 2.206 176.694 174.600 -0.188 0.000 1.039 183 S CA 1.888 60.006 58.200 -0.137 0.000 1.033 183 S CB -0.308 62.825 63.200 -0.113 0.000 0.887 183 S HN 0.621 nan 8.310 nan 0.000 0.447 184 S N 0.507 116.054 115.700 -0.255 0.000 2.500 184 S HA 0.030 4.501 4.470 0.001 0.000 0.239 184 S C 1.399 175.825 174.600 -0.289 0.000 0.989 184 S CA 0.427 58.475 58.200 -0.254 0.000 0.951 184 S CB -0.307 62.737 63.200 -0.261 0.000 0.759 184 S HN 0.418 nan 8.310 nan 0.000 0.523 185 R N 0.678 120.964 120.500 -0.356 0.000 2.468 185 R HA 0.521 4.862 4.340 0.001 0.000 0.280 185 R C 1.063 177.259 176.300 -0.175 0.000 0.963 185 R CA 0.362 56.282 56.100 -0.299 0.000 1.083 185 R CB -0.893 29.164 30.300 -0.405 0.000 1.200 185 R HN 0.587 nan 8.270 nan 0.000 0.541 186 A N 1.197 123.930 122.820 -0.145 0.000 2.925 186 A HA -0.257 4.064 4.320 0.001 0.000 0.265 186 A C -0.284 177.264 177.584 -0.059 0.000 1.419 186 A CA 1.220 53.203 52.037 -0.089 0.000 0.807 186 A CB -1.764 17.193 19.000 -0.071 0.000 1.043 186 A HN 0.310 nan 8.150 nan 0.000 0.600 187 K N -0.667 119.697 120.400 -0.060 0.000 2.259 187 K HA 0.740 5.061 4.320 0.001 0.000 0.249 187 K C 0.723 177.343 176.600 0.033 0.000 0.942 187 K CA -0.641 55.647 56.287 0.002 0.000 0.816 187 K CB 1.179 33.686 32.500 0.012 0.000 1.155 187 K HN 0.643 nan 8.250 nan 0.000 0.428 188 L N 1.868 123.140 121.223 0.081 0.000 3.742 188 L HA -0.299 4.042 4.340 0.001 0.000 0.431 188 L C 1.431 178.321 176.870 0.033 0.000 1.220 188 L CA 0.729 55.623 54.840 0.091 0.000 0.863 188 L CB -2.161 39.994 42.059 0.160 0.000 1.751 188 L HN 0.985 nan 8.230 nan 0.000 0.922 189 T N -5.120 109.433 114.554 -0.001 0.000 2.833 189 T HA -0.160 4.190 4.350 0.001 0.000 0.269 189 T C 1.354 176.024 174.700 -0.051 0.000 1.054 189 T CA 1.616 63.695 62.100 -0.035 0.000 1.135 189 T CB -0.079 68.762 68.868 -0.044 0.000 0.869 189 T HN 0.455 nan 8.240 nan 0.000 0.466 190 N N 0.901 119.575 118.700 -0.043 0.000 2.216 190 N HA 0.026 4.767 4.740 0.001 0.000 0.183 190 N C 2.035 177.493 175.510 -0.087 0.000 1.017 190 N CA 1.417 54.426 53.050 -0.068 0.000 0.861 190 N CB -0.714 37.739 38.487 -0.056 0.000 0.986 190 N HN 0.381 nan 8.380 nan 0.000 0.428 191 T N 0.147 114.670 114.554 -0.051 0.000 2.720 191 T HA -0.108 4.242 4.350 0.001 0.000 0.268 191 T C 1.884 176.531 174.700 -0.088 0.000 1.037 191 T CA 1.319 63.386 62.100 -0.055 0.000 1.144 191 T CB -0.424 68.483 68.868 0.065 0.000 0.864 191 T HN 0.337 nan 8.240 nan 0.000 0.444 192 A N 1.573 124.358 122.820 -0.058 0.000 2.019 192 A HA -0.152 4.169 4.320 0.001 0.000 0.219 192 A C 2.076 179.552 177.584 -0.180 0.000 1.164 192 A CA 1.582 53.563 52.037 -0.094 0.000 0.644 192 A CB -0.487 18.468 19.000 -0.075 0.000 0.805 192 A HN 0.355 nan 8.150 nan 0.000 0.449 193 D N -0.015 120.271 120.400 -0.191 0.000 2.117 193 D HA -0.084 4.557 4.640 0.001 0.000 0.198 193 D C 1.876 177.950 176.300 -0.378 0.000 0.982 193 D CA 0.994 54.843 54.000 -0.253 0.000 0.828 193 D CB -0.236 40.436 40.800 -0.213 0.000 0.967 193 D HN 0.526 nan 8.370 nan 0.000 0.464 194 I N 1.035 121.384 120.570 -0.368 0.000 2.179 194 I HA -0.237 3.934 4.170 0.001 0.000 0.242 194 I C 2.262 178.037 176.117 -0.570 0.000 1.088 194 I CA 0.542 61.535 61.300 -0.511 0.000 1.357 194 I CB -0.082 37.694 38.000 -0.373 0.000 1.051 194 I HN -0.009 nan 8.210 nan 0.000 0.409 195 I N 0.804 121.119 120.570 -0.424 0.000 2.208 195 I HA -0.284 3.887 4.170 0.001 0.000 0.245 195 I C 2.621 178.408 176.117 -0.550 0.000 1.097 195 I CA 1.684 62.713 61.300 -0.452 0.000 1.363 195 I CB -1.235 36.600 38.000 -0.276 0.000 1.051 195 I HN 0.293 nan 8.210 nan 0.000 0.413 196 R N 0.277 120.509 120.500 -0.447 0.000 2.120 196 R HA -0.114 4.227 4.340 0.001 0.000 0.234 196 R C 2.362 178.373 176.300 -0.482 0.000 1.123 196 R CA 0.987 56.845 56.100 -0.404 0.000 0.975 196 R CB -0.260 29.859 30.300 -0.302 0.000 0.866 196 R HN 0.350 nan 8.270 nan 0.000 0.446 197 L N 0.309 121.129 121.223 -0.671 0.000 2.093 197 L HA -0.153 4.188 4.340 0.001 0.000 0.208 197 L C 2.343 178.831 176.870 -0.637 0.000 1.085 197 L CA 1.113 55.421 54.840 -0.886 0.000 0.755 197 L CB -0.300 40.670 42.059 -1.815 0.000 0.904 197 L HN 0.177 nan 8.230 nan 0.000 0.435 198 I N -0.040 120.143 120.570 -0.646 0.000 2.142 198 I HA -0.335 3.836 4.170 0.001 0.000 0.240 198 I C 2.431 178.223 176.117 -0.542 0.000 1.078 198 I CA 1.663 62.569 61.300 -0.657 0.000 1.343 198 I CB -0.248 37.308 38.000 -0.741 0.000 1.046 198 I HN 0.170 nan 8.210 nan 0.000 0.405 199 I N 0.363 120.578 120.570 -0.591 0.000 2.264 199 I HA -0.316 3.855 4.170 0.001 0.000 0.248 199 I C 2.757 178.755 176.117 -0.198 0.000 1.111 199 I CA 1.232 62.285 61.300 -0.412 0.000 1.382 199 I CB -0.436 37.303 38.000 -0.435 0.000 1.060 199 I HN 0.206 nan 8.210 nan 0.000 0.418 200 R N 0.788 121.155 120.500 -0.221 0.000 2.120 200 R HA -0.195 4.146 4.340 0.001 0.000 0.234 200 R C 1.672 177.918 176.300 -0.090 0.000 1.123 200 R CA 1.774 57.793 56.100 -0.135 0.000 0.975 200 R CB -0.083 30.117 30.300 -0.167 0.000 0.866 200 R HN 0.346 nan 8.270 nan 0.000 0.446 201 D N 0.144 120.480 120.400 -0.106 0.000 2.110 201 D HA -0.108 4.533 4.640 0.001 0.000 0.202 201 D C 1.846 177.880 176.300 -0.442 0.000 0.975 201 D CA 0.904 54.802 54.000 -0.169 0.000 0.839 201 D CB -0.129 40.720 40.800 0.082 0.000 0.996 201 D HN 0.208 nan 8.370 nan 0.000 0.464 202 E N 1.090 121.153 120.200 -0.228 0.000 2.118 202 E HA -0.146 4.205 4.350 0.001 0.000 0.195 202 E C 2.167 178.867 176.600 0.167 0.000 0.992 202 E CA 1.044 57.446 56.400 0.003 0.000 0.804 202 E CB -0.520 29.297 29.700 0.195 0.000 0.741 202 E HN 0.298 nan 8.360 nan 0.000 0.458 203 S N 0.769 116.555 115.700 0.142 0.000 2.382 203 S HA -0.113 4.358 4.470 0.001 0.000 0.228 203 S C 2.269 177.004 174.600 0.224 0.000 1.027 203 S CA 1.318 59.640 58.200 0.204 0.000 0.991 203 S CB -0.604 62.680 63.200 0.141 0.000 0.823 203 S HN 0.083 nan 8.310 nan 0.000 0.469 204 V N 2.138 122.148 119.914 0.160 0.000 2.453 204 V HA -0.129 3.992 4.120 0.001 0.000 0.247 204 V C 2.481 178.849 176.094 0.457 0.000 1.048 204 V CA 1.967 64.428 62.300 0.268 0.000 1.049 204 V CB -1.116 30.816 31.823 0.181 0.000 0.672 204 V HN 0.653 nan 8.190 nan 0.000 0.457 205 H N 0.158 119.432 119.070 0.340 0.000 2.321 205 H HA -0.110 4.447 4.556 0.001 0.000 0.300 205 H C 2.414 177.981 175.328 0.399 0.000 1.087 205 H CA 0.996 57.273 56.048 0.382 0.000 1.319 205 H CB -0.302 29.675 29.762 0.359 0.000 1.379 205 H HN 0.503 nan 8.280 nan 0.000 0.501 206 G N 0.283 109.378 108.800 0.491 0.000 2.418 206 G HA2 -0.344 3.617 3.960 0.001 0.000 0.217 206 G HA3 -0.344 3.617 3.960 0.001 0.000 0.217 206 G C 1.542 176.657 174.900 0.359 0.000 1.158 206 G CA 0.962 46.296 45.100 0.391 0.000 0.771 206 G HN 0.449 nan 8.290 nan 0.000 0.545 207 Y N 0.204 120.672 120.300 0.281 0.000 2.114 207 Y HA -0.193 4.358 4.550 0.001 0.000 0.284 207 Y C 2.465 178.562 175.900 0.329 0.000 1.143 207 Y CA 1.685 59.938 58.100 0.255 0.000 1.135 207 Y CB -0.658 37.931 38.460 0.214 0.000 0.980 207 Y HN 0.231 nan 8.280 nan 0.000 0.499 208 Y N 0.397 120.755 120.300 0.095 0.000 2.114 208 Y HA -0.217 4.334 4.550 0.001 0.000 0.284 208 Y C 2.268 178.258 175.900 0.150 0.000 1.143 208 Y CA 2.070 60.182 58.100 0.020 0.000 1.135 208 Y CB -0.664 37.928 38.460 0.221 0.000 0.980 208 Y HN 0.192 nan 8.280 nan 0.000 0.499 209 I N -0.342 120.357 120.570 0.214 0.000 2.315 209 I HA -0.240 3.931 4.170 0.001 0.000 0.248 209 I C 2.626 178.788 176.117 0.075 0.000 1.117 209 I CA 1.374 62.754 61.300 0.132 0.000 1.404 209 I CB -0.955 37.185 38.000 0.234 0.000 1.071 209 I HN 0.359 nan 8.210 nan 0.000 0.419 210 G N 0.079 108.932 108.800 0.089 0.000 2.422 210 G HA2 -0.336 3.625 3.960 0.001 0.000 0.218 210 G HA3 -0.336 3.625 3.960 0.001 0.000 0.218 210 G C 1.631 176.554 174.900 0.039 0.000 1.146 210 G CA 0.790 45.931 45.100 0.070 0.000 0.769 210 G HN 0.424 nan 8.290 nan 0.000 0.547 211 Y N 1.563 121.737 120.300 -0.210 0.000 2.145 211 Y HA -0.070 4.480 4.550 0.001 0.000 0.286 211 Y C 2.672 178.454 175.900 -0.197 0.000 1.145 211 Y CA 2.030 59.970 58.100 -0.268 0.000 1.148 211 Y CB 0.034 38.201 38.460 -0.488 0.000 0.981 211 Y HN -0.025 nan 8.280 nan 0.000 0.507 212 K N -0.227 120.052 120.400 -0.201 0.000 2.097 212 K HA -0.230 4.091 4.320 0.001 0.000 0.206 212 K C 2.001 178.496 176.600 -0.176 0.000 1.049 212 K CA 1.711 57.854 56.287 -0.240 0.000 0.933 212 K CB -1.128 31.292 32.500 -0.133 0.000 0.717 212 K HN 0.557 nan 8.250 nan 0.000 0.442 213 Y N 2.384 122.567 120.300 -0.194 0.000 2.145 213 Y HA -0.226 4.324 4.550 0.001 0.000 0.286 213 Y C 2.218 177.982 175.900 -0.228 0.000 1.145 213 Y CA 1.691 59.688 58.100 -0.172 0.000 1.148 213 Y CB -0.222 38.173 38.460 -0.109 0.000 0.981 213 Y HN 0.124 nan 8.280 nan 0.000 0.507 214 Q N -0.110 119.520 119.800 -0.283 0.000 2.124 214 Q HA -0.253 4.088 4.340 0.001 0.000 0.202 214 Q C 2.297 178.034 176.000 -0.437 0.000 0.977 214 Q CA 1.869 57.431 55.803 -0.402 0.000 0.850 214 Q CB -0.230 28.353 28.738 -0.259 0.000 0.901 214 Q HN 0.659 nan 8.270 nan 0.000 0.429 215 Q N -0.526 118.991 119.800 -0.471 0.000 2.119 215 Q HA -0.124 4.217 4.340 0.001 0.000 0.201 215 Q C 2.141 177.947 176.000 -0.324 0.000 0.972 215 Q CA 1.277 56.836 55.803 -0.406 0.000 0.847 215 Q CB -0.159 28.313 28.738 -0.444 0.000 0.903 215 Q HN 0.485 nan 8.270 nan 0.000 0.433 216 G N 0.081 108.672 108.800 -0.349 0.000 2.394 216 G HA2 -0.194 3.767 3.960 0.001 0.000 0.214 216 G HA3 -0.194 3.767 3.960 0.001 0.000 0.214 216 G C 1.449 176.116 174.900 -0.388 0.000 1.176 216 G CA 0.493 45.403 45.100 -0.317 0.000 0.786 216 G HN 0.252 nan 8.290 nan 0.000 0.533 217 V N 0.574 120.144 119.914 -0.573 0.000 2.427 217 V HA -0.066 4.055 4.120 0.001 0.000 0.248 217 V C 2.725 178.634 176.094 -0.308 0.000 1.051 217 V CA 1.836 63.806 62.300 -0.551 0.000 1.048 217 V CB -0.227 31.092 31.823 -0.839 0.000 0.666 217 V HN 0.142 nan 8.190 nan 0.000 0.456 218 K N 0.361 120.594 120.400 -0.279 0.000 2.281 218 K HA -0.137 4.184 4.320 0.001 0.000 0.203 218 K C 1.787 178.307 176.600 -0.135 0.000 1.046 218 K CA 1.139 57.321 56.287 -0.175 0.000 0.938 218 K CB -0.384 32.014 32.500 -0.169 0.000 0.737 218 K HN 0.485 nan 8.250 nan 0.000 0.458 219 K N 0.260 120.567 120.400 -0.155 0.000 2.487 219 K HA 0.138 4.459 4.320 0.001 0.000 0.192 219 K C 0.516 177.062 176.600 -0.091 0.000 1.027 219 K CA 0.055 56.273 56.287 -0.114 0.000 1.054 219 K CB 0.162 32.589 32.500 -0.122 0.000 0.824 219 K HN 0.010 nan 8.250 nan 0.000 0.510 220 L N 0.300 121.469 121.223 -0.091 0.000 2.331 220 L HA 0.245 4.586 4.340 0.001 0.000 0.268 220 L C 0.696 177.554 176.870 -0.020 0.000 1.015 220 L CA -0.985 53.826 54.840 -0.048 0.000 0.807 220 L CB 1.457 43.494 42.059 -0.036 0.000 1.293 220 L HN 0.014 nan 8.230 nan 0.000 0.451 221 S N -1.018 114.683 115.700 0.002 0.000 2.589 221 S HA -0.010 4.461 4.470 0.001 0.000 0.265 221 S C 0.915 175.525 174.600 0.018 0.000 1.342 221 S CA -0.101 58.103 58.200 0.006 0.000 1.005 221 S CB 0.994 64.200 63.200 0.011 0.000 0.909 221 S HN 0.790 nan 8.310 nan 0.000 0.555 222 E N 1.570 121.778 120.200 0.013 0.000 2.070 222 E HA -0.230 4.121 4.350 0.001 0.000 0.197 222 E C 2.144 178.762 176.600 0.030 0.000 1.004 222 E CA 1.475 57.886 56.400 0.019 0.000 0.805 222 E CB -0.690 29.017 29.700 0.011 0.000 0.744 222 E HN 0.849 nan 8.360 nan 0.000 0.451 223 A N 1.022 123.856 122.820 0.023 0.000 1.877 223 A HA -0.246 4.074 4.320 0.001 0.000 0.216 223 A C 1.936 179.544 177.584 0.040 0.000 1.186 223 A CA 1.850 53.900 52.037 0.021 0.000 0.620 223 A CB -0.586 18.421 19.000 0.011 0.000 0.822 223 A HN 0.404 nan 8.150 nan 0.000 0.443 224 E N -0.284 119.954 120.200 0.063 0.000 2.106 224 E HA -0.217 4.134 4.350 0.001 0.000 0.192 224 E C 2.240 178.970 176.600 0.216 0.000 0.984 224 E CA 1.270 57.744 56.400 0.124 0.000 0.806 224 E CB -0.253 29.540 29.700 0.154 0.000 0.750 224 E HN 0.731 nan 8.360 nan 0.000 0.458 225 Q N 0.717 120.610 119.800 0.156 0.000 2.170 225 Q HA -0.182 4.159 4.340 0.001 0.000 0.203 225 Q C 1.919 178.034 176.000 0.191 0.000 0.976 225 Q CA 1.095 57.006 55.803 0.180 0.000 0.858 225 Q CB -0.052 28.741 28.738 0.091 0.000 0.907 225 Q HN 0.375 nan 8.270 nan 0.000 0.433 226 E N 0.860 121.124 120.200 0.107 0.000 2.106 226 E HA -0.165 4.186 4.350 0.001 0.000 0.192 226 E C 1.824 178.449 176.600 0.041 0.000 0.984 226 E CA 0.752 57.187 56.400 0.058 0.000 0.806 226 E CB 0.100 29.809 29.700 0.016 0.000 0.750 226 E HN 0.370 nan 8.360 nan 0.000 0.458 227 E N -0.126 120.089 120.200 0.025 0.000 2.106 227 E HA -0.180 4.171 4.350 0.001 0.000 0.192 227 E C 1.696 178.255 176.600 -0.069 0.000 0.984 227 E CA 0.881 57.245 56.400 -0.060 0.000 0.806 227 E CB -0.042 29.569 29.700 -0.149 0.000 0.750 227 E HN 0.323 nan 8.360 nan 0.000 0.458 228 Y N 1.073 121.446 120.300 0.121 0.000 2.263 228 Y HA -0.119 4.431 4.550 0.001 0.000 0.292 228 Y C 2.382 178.455 175.900 0.289 0.000 1.130 228 Y CA 1.121 59.360 58.100 0.233 0.000 1.179 228 Y CB 0.009 38.615 38.460 0.244 0.000 0.998 228 Y HN -0.116 nan 8.280 nan 0.000 0.532 229 K N 0.095 120.679 120.400 0.306 0.000 2.057 229 K HA -0.159 4.162 4.320 0.001 0.000 0.206 229 K C 2.256 178.840 176.600 -0.026 0.000 1.050 229 K CA 1.137 57.423 56.287 -0.002 0.000 0.935 229 K CB -0.236 32.175 32.500 -0.148 0.000 0.715 229 K HN 0.240 nan 8.250 nan 0.000 0.439 230 A N 0.396 123.203 122.820 -0.022 0.000 1.898 230 A HA -0.191 4.129 4.320 0.001 0.000 0.216 230 A C 2.046 179.595 177.584 -0.059 0.000 1.181 230 A CA 1.418 53.416 52.037 -0.065 0.000 0.620 230 A CB -0.887 18.078 19.000 -0.059 0.000 0.819 230 A HN 0.620 nan 8.150 nan 0.000 0.442 231 Y N 1.180 121.414 120.300 -0.110 0.000 2.165 231 Y HA -0.207 4.344 4.550 0.001 0.000 0.286 231 Y C 2.486 178.290 175.900 -0.160 0.000 1.155 231 Y CA 2.402 60.422 58.100 -0.133 0.000 1.164 231 Y CB -0.691 37.680 38.460 -0.148 0.000 0.978 231 Y HN 0.274 nan 8.280 nan 0.000 0.513 232 T N 0.752 115.159 114.554 -0.244 0.000 2.708 232 T HA -0.177 4.174 4.350 0.001 0.000 0.266 232 T C 1.498 175.838 174.700 -0.602 0.000 1.037 232 T CA 1.870 63.713 62.100 -0.429 0.000 1.146 232 T CB -0.630 68.161 68.868 -0.129 0.000 0.865 232 T HN 0.314 nan 8.240 nan 0.000 0.435 233 F N 1.741 121.335 119.950 -0.593 0.000 2.186 233 F HA -0.042 4.485 4.527 0.001 0.000 0.299 233 F C 2.312 177.359 175.800 -1.256 0.000 1.090 233 F CA 0.827 58.331 58.000 -0.826 0.000 1.307 233 F CB -0.448 38.122 39.000 -0.717 0.000 1.019 233 F HN 0.093 nan 8.300 nan 0.000 0.489 234 D N -0.112 119.841 120.400 -0.746 0.000 2.144 234 D HA -0.145 4.496 4.640 0.001 0.000 0.199 234 D C 2.277 178.302 176.300 -0.458 0.000 0.984 234 D CA 0.872 54.513 54.000 -0.598 0.000 0.834 234 D CB -0.551 40.080 40.800 -0.282 0.000 0.955 234 D HN 0.177 nan 8.370 nan 0.000 0.465 235 L N 0.295 121.182 121.223 -0.560 0.000 2.056 235 L HA -0.084 4.257 4.340 0.001 0.000 0.207 235 L C 2.110 178.794 176.870 -0.312 0.000 1.078 235 L CA 1.401 55.975 54.840 -0.443 0.000 0.749 235 L CB -0.565 41.078 42.059 -0.694 0.000 0.901 235 L HN -0.060 nan 8.230 nan 0.000 0.433 236 M N -1.392 117.946 119.600 -0.437 0.000 2.117 236 M HA -0.216 4.265 4.480 0.001 0.000 0.262 236 M C 2.033 178.301 176.300 -0.055 0.000 1.065 236 M CA 1.830 56.920 55.300 -0.351 0.000 1.114 236 M CB -0.709 31.555 32.600 -0.560 0.000 1.361 236 M HN 0.309 nan 8.290 nan 0.000 0.408 237 Y N 0.861 121.083 120.300 -0.130 0.000 2.128 237 Y HA -0.230 4.321 4.550 0.002 0.000 0.284 237 Y C 2.396 178.347 175.900 0.086 0.000 1.154 237 Y CA 1.384 59.480 58.100 -0.007 0.000 1.149 237 Y CB -1.779 36.660 38.460 -0.034 0.000 0.976 237 Y HN 0.308 nan 8.280 nan 0.000 0.505 238 D N -0.158 120.352 120.400 0.182 0.000 2.097 238 D HA -0.132 4.509 4.640 0.001 0.000 0.195 238 D C 2.448 178.839 176.300 0.151 0.000 0.989 238 D CA 1.007 55.092 54.000 0.142 0.000 0.827 238 D CB -0.478 40.365 40.800 0.072 0.000 0.966 238 D HN 0.271 nan 8.370 nan 0.000 0.456 239 L N -0.278 121.027 121.223 0.136 0.000 2.056 239 L HA -0.193 4.148 4.340 0.001 0.000 0.207 239 L C 2.486 179.556 176.870 0.333 0.000 1.078 239 L CA 0.920 55.877 54.840 0.195 0.000 0.749 239 L CB -0.492 41.683 42.059 0.194 0.000 0.901 239 L HN 0.059 nan 8.230 nan 0.000 0.433 240 Y N 1.055 121.497 120.300 0.237 0.000 2.128 240 Y HA -0.319 4.232 4.550 0.001 0.000 0.284 240 Y C 2.627 178.693 175.900 0.277 0.000 1.154 240 Y CA 2.091 60.394 58.100 0.338 0.000 1.149 240 Y CB -0.170 38.460 38.460 0.284 0.000 0.976 240 Y HN 0.194 nan 8.280 nan 0.000 0.505 241 E N -0.297 120.051 120.200 0.247 0.000 2.077 241 E HA -0.277 4.074 4.350 0.001 0.000 0.193 241 E C 2.023 178.631 176.600 0.013 0.000 0.989 241 E CA 1.434 57.907 56.400 0.121 0.000 0.800 241 E CB -0.320 29.523 29.700 0.239 0.000 0.746 241 E HN 0.555 nan 8.360 nan 0.000 0.452 242 N N 0.202 118.941 118.700 0.065 0.000 2.188 242 N HA -0.189 4.551 4.740 0.001 0.000 0.184 242 N C 1.690 177.225 175.510 0.042 0.000 1.018 242 N CA 1.310 54.385 53.050 0.041 0.000 0.858 242 N CB 0.002 38.516 38.487 0.044 0.000 0.989 242 N HN 0.052 nan 8.380 nan 0.000 0.426 243 E N 0.144 120.376 120.200 0.054 0.000 2.106 243 E HA -0.063 4.288 4.350 0.001 0.000 0.192 243 E C 1.682 178.296 176.600 0.024 0.000 0.984 243 E CA 0.733 57.176 56.400 0.071 0.000 0.806 243 E CB -0.237 29.523 29.700 0.100 0.000 0.750 243 E HN 0.341 nan 8.360 nan 0.000 0.458 244 I N 1.325 121.809 120.570 -0.144 0.000 2.208 244 I HA -0.221 3.950 4.170 0.001 0.000 0.245 244 I C 1.970 178.035 176.117 -0.086 0.000 1.097 244 I CA 1.381 62.560 61.300 -0.201 0.000 1.363 244 I CB -1.086 36.693 38.000 -0.367 0.000 1.051 244 I HN 0.213 nan 8.210 nan 0.000 0.413 245 E N -0.263 119.909 120.200 -0.046 0.000 2.072 245 E HA -0.239 4.112 4.350 0.001 0.000 0.191 245 E C 2.161 178.804 176.600 0.072 0.000 0.985 245 E CA 1.054 57.450 56.400 -0.008 0.000 0.801 245 E CB -0.621 29.080 29.700 0.001 0.000 0.750 245 E HN 0.547 nan 8.360 nan 0.000 0.452 246 Y N 2.111 122.400 120.300 -0.019 0.000 2.224 246 Y HA -0.178 4.372 4.550 0.001 0.000 0.289 246 Y C 2.294 178.231 175.900 0.063 0.000 1.146 246 Y CA 1.793 59.908 58.100 0.025 0.000 1.182 246 Y CB -0.332 38.143 38.460 0.025 0.000 0.983 246 Y HN -0.068 nan 8.280 nan 0.000 0.524 247 T N 0.375 114.981 114.554 0.087 0.000 2.777 247 T HA -0.163 4.188 4.350 0.001 0.000 0.266 247 T C 1.590 176.317 174.700 0.044 0.000 1.040 247 T CA 1.753 63.911 62.100 0.097 0.000 1.141 247 T CB -0.175 68.754 68.868 0.101 0.000 0.868 247 T HN 0.473 nan 8.240 nan 0.000 0.444 248 E N 0.969 121.160 120.200 -0.014 0.000 2.077 248 E HA -0.166 4.184 4.350 0.001 0.000 0.193 248 E C 2.008 178.565 176.600 -0.073 0.000 0.989 248 E CA 1.345 57.723 56.400 -0.037 0.000 0.800 248 E CB -0.194 29.477 29.700 -0.048 0.000 0.746 248 E HN 0.439 nan 8.360 nan 0.000 0.452 249 D N 0.416 120.766 120.400 -0.083 0.000 2.123 249 D HA -0.133 4.508 4.640 0.001 0.000 0.196 249 D C 1.817 178.006 176.300 -0.186 0.000 0.992 249 D CA 0.981 54.937 54.000 -0.074 0.000 0.833 249 D CB 0.072 40.882 40.800 0.016 0.000 0.954 249 D HN 0.121 nan 8.370 nan 0.000 0.455 250 I N -0.948 119.402 120.570 -0.366 0.000 2.333 250 I HA -0.187 3.984 4.170 0.001 0.000 0.246 250 I C 1.044 176.752 176.117 -0.682 0.000 1.106 250 I CA 0.942 61.851 61.300 -0.651 0.000 1.411 250 I CB -0.036 37.355 38.000 -1.015 0.000 1.082 250 I HN 0.102 nan 8.210 nan 0.000 0.420 251 Y N -0.200 119.932 120.300 -0.280 0.000 2.467 251 Y HA 0.082 4.632 4.550 0.001 0.000 0.250 251 Y C 1.738 177.469 175.900 -0.283 0.000 1.155 251 Y CA -0.296 57.616 58.100 -0.314 0.000 1.249 251 Y CB -0.191 38.139 38.460 -0.217 0.000 1.146 251 Y HN 0.043 nan 8.280 nan 0.000 0.524 252 D N 0.554 120.901 120.400 -0.088 0.000 2.117 252 D HA -0.167 4.474 4.640 0.001 0.000 0.197 252 D C 1.488 177.715 176.300 -0.121 0.000 0.987 252 D CA 1.475 55.424 54.000 -0.085 0.000 0.829 252 D CB -0.034 40.723 40.800 -0.072 0.000 0.961 252 D HN 0.272 nan 8.370 nan 0.000 0.460 253 D N -0.197 120.101 120.400 -0.169 0.000 2.178 253 D HA -0.069 4.571 4.640 0.001 0.000 0.201 253 D C 2.147 178.323 176.300 -0.207 0.000 0.980 253 D CA 0.361 54.258 54.000 -0.171 0.000 0.842 253 D CB -0.025 40.660 40.800 -0.192 0.000 0.948 253 D HN 0.267 nan 8.370 nan 0.000 0.472 254 L N -0.492 120.533 121.223 -0.329 0.000 2.313 254 L HA 0.069 4.409 4.340 0.001 0.000 0.214 254 L C 1.614 178.324 176.870 -0.267 0.000 1.119 254 L CA 0.674 55.225 54.840 -0.481 0.000 0.809 254 L CB -0.119 41.245 42.059 -1.159 0.000 0.933 254 L HN 0.132 nan 8.230 nan 0.000 0.449 255 G N -1.459 107.255 108.800 -0.144 0.000 2.136 255 G HA2 -0.243 3.717 3.960 0.001 0.000 0.242 255 G HA3 -0.243 3.717 3.960 0.001 0.000 0.242 255 G C 0.181 175.172 174.900 0.151 0.000 0.989 255 G CA 0.150 45.259 45.100 0.014 0.000 0.682 255 G HN 0.347 nan 8.290 nan 0.000 0.522 256 W N 0.588 121.832 121.300 -0.092 0.000 3.290 256 W HA 0.309 4.970 4.660 0.001 0.000 0.287 256 W C 1.816 178.127 176.519 -0.347 0.000 1.288 256 W CA 0.352 57.553 57.345 -0.240 0.000 1.725 256 W CB -1.305 27.964 29.460 -0.319 0.000 1.103 256 W HN 0.206 nan 8.180 nan 0.000 0.670 257 T N 0.797 115.336 114.554 -0.026 0.000 2.665 257 T HA -0.227 4.124 4.350 0.001 0.000 0.268 257 T C 1.633 176.244 174.700 -0.148 0.000 1.035 257 T CA 1.943 63.980 62.100 -0.105 0.000 1.151 257 T CB 0.024 68.867 68.868 -0.043 0.000 0.862 257 T HN 0.022 nan 8.240 nan 0.000 0.438 258 E N 1.240 121.382 120.200 -0.097 0.000 2.110 258 E HA -0.124 4.227 4.350 0.001 0.000 0.193 258 E C 2.112 178.642 176.600 -0.117 0.000 0.988 258 E CA 1.004 57.353 56.400 -0.085 0.000 0.804 258 E CB -0.429 29.244 29.700 -0.045 0.000 0.745 258 E HN 0.522 nan 8.360 nan 0.000 0.458 259 D N 0.135 120.430 120.400 -0.175 0.000 2.144 259 D HA -0.086 4.554 4.640 0.001 0.000 0.200 259 D C 2.113 178.219 176.300 -0.324 0.000 0.978 259 D CA 0.600 54.477 54.000 -0.205 0.000 0.833 259 D CB -0.030 40.631 40.800 -0.231 0.000 0.961 259 D HN 0.022 nan 8.370 nan 0.000 0.470 260 V N 1.174 120.718 119.914 -0.617 0.000 2.427 260 V HA -0.209 3.912 4.120 0.001 0.000 0.248 260 V C 2.323 178.324 176.094 -0.155 0.000 1.051 260 V CA 1.401 63.286 62.300 -0.692 0.000 1.048 260 V CB -0.347 30.902 31.823 -0.956 0.000 0.666 260 V HN 0.138 nan 8.190 nan 0.000 0.456 261 K N -0.154 120.167 120.400 -0.132 0.000 2.103 261 K HA -0.168 4.153 4.320 0.001 0.000 0.207 261 K C 2.401 179.025 176.600 0.040 0.000 1.048 261 K CA 1.412 57.682 56.287 -0.028 0.000 0.930 261 K CB -0.224 32.240 32.500 -0.060 0.000 0.716 261 K HN 0.387 nan 8.250 nan 0.000 0.444 262 R N -0.356 120.162 120.500 0.030 0.000 2.081 262 R HA -0.118 4.223 4.340 0.001 0.000 0.235 262 R C 2.165 178.578 176.300 0.188 0.000 1.131 262 R CA 1.321 57.463 56.100 0.069 0.000 0.960 262 R CB -0.304 30.030 30.300 0.058 0.000 0.856 262 R HN 0.149 nan 8.270 nan 0.000 0.436 263 F N 1.468 121.447 119.950 0.049 0.000 2.186 263 F HA -0.103 4.425 4.527 0.001 0.000 0.299 263 F C 1.802 177.747 175.800 0.242 0.000 1.090 263 F CA 1.206 59.302 58.000 0.160 0.000 1.307 263 F CB -0.192 38.946 39.000 0.230 0.000 1.019 263 F HN -0.086 nan 8.300 nan 0.000 0.489 264 L N -0.293 121.073 121.223 0.240 0.000 2.017 264 L HA -0.231 4.110 4.340 0.001 0.000 0.208 264 L C 2.671 179.749 176.870 0.346 0.000 1.073 264 L CA 1.492 56.492 54.840 0.266 0.000 0.745 264 L CB -0.666 41.588 42.059 0.324 0.000 0.894 264 L HN 0.034 nan 8.230 nan 0.000 0.432 265 R N -1.092 119.469 120.500 0.103 0.000 2.081 265 R HA -0.218 4.123 4.340 0.001 0.000 0.235 265 R C 2.318 178.679 176.300 0.101 0.000 1.131 265 R CA 1.733 57.694 56.100 -0.231 0.000 0.960 265 R CB -0.581 29.322 30.300 -0.662 0.000 0.856 265 R HN 0.278 nan 8.270 nan 0.000 0.436 266 Y N 2.108 122.410 120.300 0.003 0.000 2.128 266 Y HA -0.217 4.334 4.550 0.001 0.000 0.284 266 Y C 1.874 177.748 175.900 -0.043 0.000 1.154 266 Y CA 1.615 59.722 58.100 0.011 0.000 1.149 266 Y CB -0.221 38.254 38.460 0.025 0.000 0.976 266 Y HN 0.038 nan 8.280 nan 0.000 0.505 267 N N 0.163 118.840 118.700 -0.039 0.000 2.354 267 N HA -0.087 4.654 4.740 0.001 0.000 0.179 267 N C 1.942 177.482 175.510 0.050 0.000 1.021 267 N CA 0.951 53.884 53.050 -0.195 0.000 0.887 267 N CB -0.324 37.887 38.487 -0.461 0.000 0.974 267 N HN 0.499 nan 8.380 nan 0.000 0.437 268 A N 1.996 124.954 122.820 0.230 0.000 1.908 268 A HA -0.170 4.151 4.320 0.001 0.000 0.218 268 A C 2.023 179.580 177.584 -0.045 0.000 1.181 268 A CA 1.399 53.437 52.037 0.002 0.000 0.627 268 A CB -0.436 18.575 19.000 0.018 0.000 0.818 268 A HN 0.217 nan 8.150 nan 0.000 0.445 269 N N 0.086 118.795 118.700 0.014 0.000 2.120 269 N HA -0.117 4.624 4.740 0.001 0.000 0.188 269 N C 1.596 177.058 175.510 -0.079 0.000 1.024 269 N CA 1.509 54.542 53.050 -0.029 0.000 0.852 269 N CB -0.316 38.167 38.487 -0.007 0.000 1.003 269 N HN 0.577 nan 8.380 nan 0.000 0.424 270 K N 0.603 120.916 120.400 -0.146 0.000 2.097 270 K HA 0.062 4.383 4.320 0.001 0.000 0.205 270 K C 2.002 178.579 176.600 -0.039 0.000 1.050 270 K CA 1.043 57.257 56.287 -0.122 0.000 0.938 270 K CB -0.094 32.280 32.500 -0.211 0.000 0.718 270 K HN 0.123 nan 8.250 nan 0.000 0.442 271 A N 1.597 124.400 122.820 -0.028 0.000 1.933 271 A HA -0.109 4.212 4.320 0.001 0.000 0.218 271 A C 2.142 179.706 177.584 -0.033 0.000 1.175 271 A CA 1.148 53.192 52.037 0.011 0.000 0.628 271 A CB -0.558 18.469 19.000 0.045 0.000 0.814 271 A HN 0.138 nan 8.150 nan 0.000 0.444 272 L N -0.277 120.897 121.223 -0.081 0.000 2.093 272 L HA -0.186 4.155 4.340 0.001 0.000 0.208 272 L C 2.283 179.180 176.870 0.045 0.000 1.085 272 L CA 1.058 55.866 54.840 -0.053 0.000 0.755 272 L CB -0.624 41.353 42.059 -0.135 0.000 0.904 272 L HN 0.350 nan 8.230 nan 0.000 0.435 273 N N 0.268 118.988 118.700 0.033 0.000 2.104 273 N HA -0.190 4.551 4.740 0.001 0.000 0.190 273 N C 1.589 177.128 175.510 0.048 0.000 1.024 273 N CA 1.226 54.305 53.050 0.049 0.000 0.853 273 N CB -0.616 37.894 38.487 0.039 0.000 1.008 273 N HN 0.258 nan 8.380 nan 0.000 0.424 274 N N 0.727 119.464 118.700 0.061 0.000 2.192 274 N HA -0.086 4.654 4.740 0.001 0.000 0.188 274 N C 1.290 176.825 175.510 0.041 0.000 1.013 274 N CA 0.538 53.644 53.050 0.094 0.000 0.863 274 N CB -0.227 38.334 38.487 0.122 0.000 0.990 274 N HN 0.328 nan 8.380 nan 0.000 0.430 275 L N -1.201 120.008 121.223 -0.024 0.000 2.592 275 L HA 0.224 4.564 4.340 0.001 0.000 0.227 275 L C 1.131 177.846 176.870 -0.259 0.000 1.127 275 L CA 0.179 54.968 54.840 -0.086 0.000 0.884 275 L CB -0.063 41.893 42.059 -0.171 0.000 1.065 275 L HN 0.204 nan 8.230 nan 0.000 0.457 276 G N -1.327 107.351 108.800 -0.203 0.000 2.141 276 G HA2 -0.282 3.679 3.960 0.001 0.000 0.231 276 G HA3 -0.282 3.679 3.960 0.001 0.000 0.231 276 G C -0.200 174.524 174.900 -0.294 0.000 0.984 276 G CA -0.399 44.547 45.100 -0.258 0.000 0.660 276 G HN 0.199 nan 8.290 nan 0.000 0.525 277 Y N 0.909 121.286 120.300 0.129 0.000 2.567 277 Y HA 0.617 5.167 4.550 0.001 0.000 0.333 277 Y C 0.662 176.644 175.900 0.137 0.000 1.106 277 Y CA -1.521 56.679 58.100 0.167 0.000 1.157 277 Y CB 0.779 39.416 38.460 0.295 0.000 1.277 277 Y HN 0.253 nan 8.280 nan 0.000 0.490 278 E N 0.746 121.158 120.200 0.353 0.000 2.374 278 E HA 0.296 4.647 4.350 0.001 0.000 0.260 278 E C 0.289 177.022 176.600 0.221 0.000 1.101 278 E CA -0.367 56.158 56.400 0.209 0.000 0.907 278 E CB 0.664 30.446 29.700 0.136 0.000 1.014 278 E HN 0.751 nan 8.360 nan 0.000 0.427 279 G N 0.768 109.639 108.800 0.118 0.000 2.664 279 G HA2 0.160 4.121 3.960 0.001 0.000 0.242 279 G HA3 0.160 4.121 3.960 0.001 0.000 0.242 279 G C 0.296 175.229 174.900 0.055 0.000 1.225 279 G CA -0.152 44.989 45.100 0.069 0.000 0.849 279 G HN 0.513 nan 8.290 nan 0.000 0.581 280 L N -0.264 120.916 121.223 -0.071 0.000 2.286 280 L HA 0.487 4.828 4.340 0.001 0.000 0.203 280 L C 0.354 176.957 176.870 -0.444 0.000 1.068 280 L CA 0.443 55.110 54.840 -0.287 0.000 0.811 280 L CB -0.156 41.523 42.059 -0.634 0.000 0.989 280 L HN 0.375 nan 8.230 nan 0.000 0.467 281 F N 1.914 121.846 119.950 -0.029 0.000 2.421 281 F HA 0.513 5.041 4.527 0.001 0.000 0.337 281 F C -1.828 173.980 175.800 0.013 0.000 1.105 281 F CA -2.683 55.302 58.000 -0.025 0.000 1.049 281 F CB 0.074 39.051 39.000 -0.038 0.000 1.139 281 F HN -0.056 nan 8.300 nan 0.000 0.479 282 P HA 0.058 nan 4.420 nan 0.000 0.272 282 P C 0.447 177.838 177.300 0.152 0.000 1.223 282 P CA -0.103 63.078 63.100 0.136 0.000 0.784 282 P CB 0.835 32.599 31.700 0.106 0.000 0.923 283 T N 1.024 115.652 114.554 0.123 0.000 2.737 283 T HA -0.210 4.140 4.350 0.001 0.000 0.269 283 T C 1.023 175.796 174.700 0.121 0.000 1.040 283 T CA 2.369 64.546 62.100 0.128 0.000 1.142 283 T CB -0.988 67.943 68.868 0.106 0.000 0.861 283 T HN 0.656 nan 8.240 nan 0.000 0.456 284 D N 0.943 121.404 120.400 0.102 0.000 2.378 284 D HA -0.049 4.592 4.640 0.001 0.000 0.227 284 D C 1.413 177.768 176.300 0.091 0.000 1.012 284 D CA 0.548 54.600 54.000 0.088 0.000 0.905 284 D CB -0.274 40.570 40.800 0.074 0.000 0.895 284 D HN 0.406 nan 8.370 nan 0.000 0.532 285 E N -0.601 119.665 120.200 0.110 0.000 2.498 285 E HA 0.047 4.397 4.350 0.001 0.000 0.203 285 E C 0.393 177.039 176.600 0.076 0.000 1.013 285 E CA 0.304 56.759 56.400 0.091 0.000 0.927 285 E CB 0.571 30.340 29.700 0.115 0.000 1.012 285 E HN 0.402 nan 8.360 nan 0.000 0.482 286 T N -1.577 113.050 114.554 0.122 0.000 3.293 286 T HA 0.260 4.611 4.350 0.001 0.000 0.276 286 T C 0.143 174.932 174.700 0.149 0.000 1.003 286 T CA -0.601 61.600 62.100 0.169 0.000 0.916 286 T CB -0.071 68.967 68.868 0.283 0.000 1.134 286 T HN -0.181 nan 8.240 nan 0.000 0.530 287 K N 1.476 121.928 120.400 0.086 0.000 2.412 287 K HA 0.448 4.769 4.320 0.001 0.000 0.284 287 K C -0.725 175.883 176.600 0.013 0.000 1.046 287 K CA -0.250 56.064 56.287 0.045 0.000 0.999 287 K CB 1.017 33.537 32.500 0.034 0.000 0.941 287 K HN 0.170 nan 8.250 nan 0.000 0.474 288 V N 2.089 121.976 119.914 -0.046 0.000 2.680 288 V HA 0.120 4.240 4.120 0.001 0.000 0.309 288 V C 0.098 176.144 176.094 -0.079 0.000 1.052 288 V CA -0.946 61.314 62.300 -0.066 0.000 0.908 288 V CB 1.893 33.617 31.823 -0.165 0.000 1.001 288 V HN 0.861 nan 8.190 nan 0.000 0.431 289 S N 5.979 121.632 115.700 -0.078 0.000 2.558 289 S HA 0.078 4.549 4.470 0.001 0.000 0.293 289 S C -0.849 173.700 174.600 -0.084 0.000 1.292 289 S CA -0.285 57.869 58.200 -0.077 0.000 1.063 289 S CB 0.733 63.880 63.200 -0.088 0.000 0.831 289 S HN 0.706 nan 8.310 nan 0.000 0.499 290 P HA 0.013 nan 4.420 nan 0.000 0.226 290 P C 1.019 178.282 177.300 -0.061 0.000 1.153 290 P CA 1.080 64.149 63.100 -0.051 0.000 0.777 290 P CB -0.119 31.563 31.700 -0.031 0.000 0.794 291 A N -0.259 122.517 122.820 -0.074 0.000 1.970 291 A HA -0.030 4.291 4.320 0.001 0.000 0.216 291 A C 2.245 179.758 177.584 -0.118 0.000 1.170 291 A CA 0.765 52.749 52.037 -0.088 0.000 0.645 291 A CB -1.245 17.701 19.000 -0.090 0.000 0.816 291 A HN 0.113 nan 8.150 nan 0.000 0.447 292 I N -0.446 120.034 120.570 -0.150 0.000 2.333 292 I HA -0.164 4.007 4.170 0.001 0.000 0.246 292 I C 2.243 178.284 176.117 -0.127 0.000 1.106 292 I CA 0.741 61.912 61.300 -0.215 0.000 1.411 292 I CB -0.154 37.616 38.000 -0.383 0.000 1.082 292 I HN 0.260 nan 8.210 nan 0.000 0.420 293 L N 0.282 121.453 121.223 -0.087 0.000 2.083 293 L HA -0.212 4.129 4.340 0.001 0.000 0.209 293 L C 2.704 179.573 176.870 -0.002 0.000 1.083 293 L CA 1.778 56.607 54.840 -0.018 0.000 0.752 293 L CB -0.606 41.434 42.059 -0.031 0.000 0.899 293 L HN 0.389 nan 8.230 nan 0.000 0.433 294 S N -2.296 113.386 115.700 -0.031 0.000 2.446 294 S HA -0.129 4.342 4.470 0.001 0.000 0.225 294 S C 2.093 176.667 174.600 -0.043 0.000 1.016 294 S CA 0.900 59.083 58.200 -0.028 0.000 0.943 294 S CB -0.048 63.131 63.200 -0.036 0.000 0.786 294 S HN 0.296 nan 8.310 nan 0.000 0.508 295 S N 0.666 116.327 115.700 -0.065 0.000 2.419 295 S HA 0.049 4.519 4.470 0.001 0.000 0.233 295 S C 1.607 176.168 174.600 -0.065 0.000 1.016 295 S CA 0.827 58.977 58.200 -0.083 0.000 0.974 295 S CB -0.516 62.613 63.200 -0.119 0.000 0.786 295 S HN 0.459 nan 8.310 nan 0.000 0.492 296 L N 1.079 122.287 121.223 -0.025 0.000 2.084 296 L HA 0.264 4.604 4.340 0.001 0.000 0.202 296 L C 0.940 177.811 176.870 0.000 0.000 1.074 296 L CA 1.209 56.058 54.840 0.016 0.000 0.757 296 L CB -0.782 41.352 42.059 0.125 0.000 0.918 296 L HN 0.344 nan 8.230 nan 0.000 0.444 325 D N -0.455 119.967 120.400 0.036 0.000 2.540 325 D HA 0.159 4.800 4.640 0.001 0.000 0.229 325 D C -0.556 175.799 176.300 0.091 0.000 1.250 325 D CA -0.016 54.023 54.000 0.065 0.000 0.817 325 D CB 0.512 41.346 40.800 0.057 0.000 1.060 325 D HN 0.408 nan 8.370 nan 0.000 0.508 326 D N -0.892 119.551 120.400 0.071 0.000 2.469 326 D HA 0.001 4.641 4.640 0.001 0.000 0.278 326 D C -0.002 176.408 176.300 0.183 0.000 1.231 326 D CA -0.556 53.509 54.000 0.109 0.000 1.075 326 D CB 0.754 41.587 40.800 0.056 0.000 1.121 326 D HN -0.025 nan 8.370 nan 0.000 0.571 327 W N 0.666 121.943 121.300 -0.039 0.000 2.296 327 W HA 0.242 4.903 4.660 0.002 0.000 0.316 327 W C -0.831 175.598 176.519 -0.150 0.000 1.022 327 W CA -0.596 56.725 57.345 -0.041 0.000 1.324 327 W CB 1.261 30.742 29.460 0.035 0.000 1.227 327 W HN 0.350 nan 8.180 nan 0.000 0.409 328 D N 4.566 124.485 120.400 -0.802 0.000 2.369 328 D HA 0.039 4.680 4.640 0.001 0.000 0.211 328 D C 0.224 175.995 176.300 -0.882 0.000 1.077 328 D CA 0.409 53.939 54.000 -0.784 0.000 0.842 328 D CB 0.393 40.718 40.800 -0.791 0.000 0.947 328 D HN 0.122 nan 8.370 nan 0.000 0.509 329 F N 0.000 119.532 119.950 -0.696 0.000 2.286 329 F HA 0.000 4.528 4.527 0.001 0.000 0.279 329 F CA 0.000 57.766 58.000 -0.390 0.000 1.383 329 F CB 0.000 38.688 39.000 -0.519 0.000 1.145 329 F HN 0.000 nan 8.300 nan 0.000 0.574