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 1upk_1_A DATA FIRST_RESID 10 DATA SEQUENCE KSPADIVKNL KESXAVLEKX XXSDKKAEKA TEEVSKNLVA XKEILYXXXX DATA SEQUENCE XXXQTEAVAQ LAQELYNSGL LSTLVADLQL IDFEGKKDVA QIFNNILRRQ DATA SEQUENCE IGTRTPTVEY ICTQQNILFX LLKGYESPEI ALNCGIXLRE CIRHEPLAKI DATA SEQUENCE ILWSEQFYDF FRYVEXSTFD IASDAFATFK DLLTRHKLLS AEFLEQHYDR DATA SEQUENCE FFSEYEKLLH SENYVTKRQS LKLLGELLLD RHNFTIXTKY ISKPENLKLX DATA SEQUENCE XNLLRDKSRN IQFEAFHVFK VFVANPNKTQ PILDILLKNQ AKLIEFLSKF DATA SEQUENCE QNDRXEDEQF NDEKTYLVKQ IRDLKRPAQQ 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.589 176.600 -0.019 0.000 0.988 10 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 10 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 11 S N 1.177 116.863 115.700 -0.023 0.000 2.671 11 S HA 0.279 4.747 4.470 -0.003 0.000 0.272 11 S C -2.185 172.392 174.600 -0.037 0.000 1.174 11 S CA -0.889 57.294 58.200 -0.029 0.000 1.004 11 S CB 1.256 64.439 63.200 -0.029 0.000 1.077 11 S HN 0.088 nan 8.310 nan 0.000 0.553 12 P HA -0.047 nan 4.420 nan 0.000 0.214 12 P C 1.709 178.974 177.300 -0.059 0.000 1.163 12 P CA 2.142 65.205 63.100 -0.062 0.000 0.883 12 P CB -0.380 31.273 31.700 -0.077 0.000 0.788 13 A N -0.078 122.710 122.820 -0.054 0.000 1.917 13 A HA -0.259 4.059 4.320 -0.003 0.000 0.219 13 A C 2.002 179.564 177.584 -0.037 0.000 1.182 13 A CA 2.237 54.245 52.037 -0.048 0.000 0.633 13 A CB -1.468 17.508 19.000 -0.040 0.000 0.819 13 A HN 0.146 nan 8.150 nan 0.000 0.448 14 D N -0.026 120.356 120.400 -0.031 0.000 2.097 14 D HA -0.103 4.535 4.640 -0.003 0.000 0.197 14 D C 1.958 178.244 176.300 -0.023 0.000 0.984 14 D CA 1.288 55.274 54.000 -0.024 0.000 0.826 14 D CB -0.359 40.429 40.800 -0.020 0.000 0.973 14 D HN 0.533 nan 8.370 nan 0.000 0.460 15 I N 0.907 121.460 120.570 -0.028 0.000 2.208 15 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 15 I C 2.529 178.629 176.117 -0.029 0.000 1.097 15 I CA 0.654 61.938 61.300 -0.027 0.000 1.363 15 I CB -0.199 37.782 38.000 -0.032 0.000 1.051 15 I HN -0.122 nan 8.210 nan 0.000 0.413 16 V N 1.209 121.100 119.914 -0.039 0.000 2.343 16 V HA -0.307 3.811 4.120 -0.003 0.000 0.247 16 V C 2.565 178.643 176.094 -0.026 0.000 1.051 16 V CA 2.120 64.396 62.300 -0.040 0.000 1.036 16 V CB -0.679 31.109 31.823 -0.058 0.000 0.654 16 V HN 0.451 nan 8.190 nan 0.000 0.451 17 K N 0.328 120.714 120.400 -0.023 0.000 2.057 17 K HA -0.222 4.096 4.320 -0.003 0.000 0.207 17 K C 1.954 178.549 176.600 -0.009 0.000 1.049 17 K CA 1.975 58.253 56.287 -0.014 0.000 0.931 17 K CB -0.215 32.276 32.500 -0.014 0.000 0.714 17 K HN 0.450 nan 8.250 nan 0.000 0.440 18 N N 1.066 119.760 118.700 -0.011 0.000 2.188 18 N HA -0.157 4.581 4.740 -0.003 0.000 0.184 18 N C 1.731 177.238 175.510 -0.004 0.000 1.018 18 N CA 0.887 53.934 53.050 -0.006 0.000 0.858 18 N CB -0.365 38.118 38.487 -0.007 0.000 0.989 18 N HN 0.165 nan 8.380 nan 0.000 0.426 19 L N 1.568 122.787 121.223 -0.007 0.000 2.093 19 L HA -0.048 4.290 4.340 -0.003 0.000 0.208 19 L C 2.077 178.948 176.870 0.001 0.000 1.085 19 L CA 1.677 56.516 54.840 -0.003 0.000 0.755 19 L CB -0.592 41.464 42.059 -0.007 0.000 0.904 19 L HN -0.082 nan 8.230 nan 0.000 0.435 20 K N 0.047 120.447 120.400 -0.000 0.000 2.097 20 K HA -0.151 4.167 4.320 -0.003 0.000 0.206 20 K C 1.926 178.530 176.600 0.007 0.000 1.049 20 K CA 1.668 57.959 56.287 0.005 0.000 0.933 20 K CB -0.082 32.420 32.500 0.004 0.000 0.717 20 K HN 0.532 nan 8.250 nan 0.000 0.442 21 E N -0.004 120.198 120.200 0.004 0.000 2.072 21 E HA -0.055 4.294 4.350 -0.003 0.000 0.191 21 E C 0.615 177.219 176.600 0.006 0.000 0.985 21 E CA 0.621 57.023 56.400 0.005 0.000 0.801 21 E CB -0.048 29.654 29.700 0.003 0.000 0.750 21 E HN 0.128 nan 8.360 nan 0.000 0.452 25 V N 1.641 121.560 119.914 0.009 0.000 2.295 25 V HA -0.223 3.895 4.120 -0.003 0.000 0.246 25 V C 2.476 178.575 176.094 0.008 0.000 1.049 25 V CA 2.199 64.503 62.300 0.008 0.000 1.024 25 V CB -0.888 30.939 31.823 0.007 0.000 0.648 25 V HN 0.564 nan 8.190 nan 0.000 0.447 26 L N -0.158 121.070 121.223 0.009 0.000 2.127 26 L HA -0.218 4.120 4.340 -0.003 0.000 0.211 26 L C 2.570 179.446 176.870 0.009 0.000 1.089 26 L CA 1.645 56.490 54.840 0.009 0.000 0.757 26 L CB -0.622 41.442 42.059 0.009 0.000 0.899 26 L HN 0.469 nan 8.230 nan 0.000 0.434 27 E N -0.159 120.047 120.200 0.010 0.000 2.208 27 E HA -0.077 4.271 4.350 -0.003 0.000 0.193 27 E C 0.772 177.378 176.600 0.010 0.000 0.988 27 E CA 0.317 56.723 56.400 0.011 0.000 0.828 27 E CB 0.149 29.857 29.700 0.013 0.000 0.763 27 E HN 0.475 nan 8.360 nan 0.000 0.478 33 D N 0.883 121.285 120.400 0.004 0.000 4.566 33 D HA -0.244 4.395 4.640 -0.003 0.000 0.168 33 D C 1.036 177.338 176.300 0.004 0.000 0.658 33 D CA 2.192 56.194 54.000 0.003 0.000 1.285 33 D CB -1.153 39.649 40.800 0.002 0.000 0.770 33 D HN 0.683 nan 8.370 nan 0.000 0.517 34 K N 1.552 121.954 120.400 0.003 0.000 2.000 34 K HA -0.177 4.141 4.320 -0.003 0.000 0.218 34 K C 1.719 178.322 176.600 0.004 0.000 1.053 34 K CA 2.614 58.902 56.287 0.003 0.000 0.946 34 K CB -0.277 32.225 32.500 0.003 0.000 0.723 34 K HN 0.407 nan 8.250 nan 0.000 0.446 35 K N -0.252 120.151 120.400 0.004 0.000 2.097 35 K HA -0.061 4.257 4.320 -0.003 0.000 0.206 35 K C 2.225 178.828 176.600 0.005 0.000 1.049 35 K CA 1.312 57.602 56.287 0.004 0.000 0.933 35 K CB -0.285 32.217 32.500 0.004 0.000 0.717 35 K HN 0.298 nan 8.250 nan 0.000 0.442 36 A N 1.620 124.443 122.820 0.005 0.000 1.898 36 A HA -0.194 4.125 4.320 -0.003 0.000 0.216 36 A C 2.160 179.748 177.584 0.007 0.000 1.181 36 A CA 1.639 53.680 52.037 0.006 0.000 0.620 36 A CB -0.377 18.626 19.000 0.006 0.000 0.819 36 A HN 0.287 nan 8.150 nan 0.000 0.442 37 E N 0.394 120.598 120.200 0.006 0.000 2.110 37 E HA -0.221 4.127 4.350 -0.003 0.000 0.193 37 E C 1.921 178.525 176.600 0.007 0.000 0.988 37 E CA 1.909 58.313 56.400 0.007 0.000 0.804 37 E CB -0.171 29.533 29.700 0.006 0.000 0.745 37 E HN 0.449 nan 8.360 nan 0.000 0.458 38 K N 0.267 120.671 120.400 0.006 0.000 2.025 38 K HA 0.060 4.379 4.320 -0.003 0.000 0.207 38 K C 1.933 178.537 176.600 0.007 0.000 1.049 38 K CA 1.661 57.951 56.287 0.006 0.000 0.933 38 K CB -0.811 31.692 32.500 0.005 0.000 0.714 38 K HN 0.138 nan 8.250 nan 0.000 0.438 39 A N -0.171 122.654 122.820 0.007 0.000 1.933 39 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 39 A C 2.200 179.790 177.584 0.009 0.000 1.175 39 A CA 2.211 54.253 52.037 0.007 0.000 0.628 39 A CB -1.096 17.908 19.000 0.007 0.000 0.814 39 A HN 0.479 nan 8.150 nan 0.000 0.444 40 T N 0.014 114.574 114.554 0.010 0.000 2.777 40 T HA -0.114 4.234 4.350 -0.003 0.000 0.266 40 T C 1.731 176.440 174.700 0.014 0.000 1.040 40 T CA 1.585 63.693 62.100 0.013 0.000 1.141 40 T CB -0.234 68.643 68.868 0.015 0.000 0.868 40 T HN 0.669 nan 8.240 nan 0.000 0.444 41 E N 0.722 120.929 120.200 0.012 0.000 2.072 41 E HA -0.145 4.203 4.350 -0.003 0.000 0.191 41 E C 2.309 178.916 176.600 0.011 0.000 0.985 41 E CA 0.917 57.325 56.400 0.012 0.000 0.801 41 E CB -0.072 29.634 29.700 0.010 0.000 0.750 41 E HN 0.353 nan 8.360 nan 0.000 0.452 42 E N 0.428 120.633 120.200 0.009 0.000 2.106 42 E HA -0.129 4.219 4.350 -0.003 0.000 0.192 42 E C 1.964 178.568 176.600 0.007 0.000 0.984 42 E CA 0.569 56.973 56.400 0.007 0.000 0.806 42 E CB 0.035 29.738 29.700 0.005 0.000 0.750 42 E HN 0.007 nan 8.360 nan 0.000 0.458 43 V N 0.007 119.927 119.914 0.009 0.000 2.295 43 V HA -0.273 3.845 4.120 -0.003 0.000 0.246 43 V C 2.243 178.344 176.094 0.010 0.000 1.049 43 V CA 2.010 64.315 62.300 0.009 0.000 1.024 43 V CB -0.641 31.188 31.823 0.010 0.000 0.648 43 V HN 0.254 nan 8.190 nan 0.000 0.447 44 S N -0.543 115.165 115.700 0.014 0.000 2.370 44 S HA -0.246 4.222 4.470 -0.003 0.000 0.226 44 S C 1.977 176.587 174.600 0.015 0.000 1.033 44 S CA 1.647 59.857 58.200 0.017 0.000 1.011 44 S CB -0.303 62.910 63.200 0.022 0.000 0.852 44 S HN 0.573 nan 8.310 nan 0.000 0.457 45 K N 0.995 121.402 120.400 0.013 0.000 2.057 45 K HA -0.018 4.301 4.320 -0.003 0.000 0.206 45 K C 1.880 178.485 176.600 0.009 0.000 1.050 45 K CA 1.344 57.638 56.287 0.011 0.000 0.935 45 K CB -0.283 32.223 32.500 0.009 0.000 0.715 45 K HN 0.334 nan 8.250 nan 0.000 0.439 46 N N 0.728 119.432 118.700 0.006 0.000 2.188 46 N HA -0.080 4.658 4.740 -0.003 0.000 0.184 46 N C 1.750 177.261 175.510 0.002 0.000 1.018 46 N CA 0.623 53.673 53.050 0.001 0.000 0.858 46 N CB 0.024 38.510 38.487 -0.002 0.000 0.989 46 N HN 0.035 nan 8.380 nan 0.000 0.426 47 L N 0.055 121.282 121.223 0.007 0.000 2.056 47 L HA -0.118 4.220 4.340 -0.003 0.000 0.207 47 L C 2.043 178.923 176.870 0.018 0.000 1.078 47 L CA 0.716 55.562 54.840 0.010 0.000 0.749 47 L CB -0.340 41.726 42.059 0.012 0.000 0.901 47 L HN 0.084 nan 8.230 nan 0.000 0.433 48 V N 0.025 119.952 119.914 0.021 0.000 2.407 48 V HA -0.173 3.945 4.120 -0.003 0.000 0.248 48 V C 1.732 177.842 176.094 0.027 0.000 1.055 48 V CA 1.092 63.410 62.300 0.030 0.000 1.049 48 V CB -0.823 31.016 31.823 0.027 0.000 0.662 48 V HN 0.419 nan 8.190 nan 0.000 0.455 52 E N 1.492 121.727 120.200 0.058 0.000 2.204 52 E HA -0.084 4.264 4.350 -0.003 0.000 0.195 52 E C 1.697 178.295 176.600 -0.003 0.000 0.990 52 E CA 1.126 57.562 56.400 0.059 0.000 0.821 52 E CB -0.021 29.703 29.700 0.040 0.000 0.750 52 E HN 0.306 nan 8.360 nan 0.000 0.477 53 I N 0.840 121.376 120.570 -0.056 0.000 2.315 53 I HA -0.248 3.920 4.170 -0.003 0.000 0.248 53 I C 2.192 178.213 176.117 -0.159 0.000 1.117 53 I CA 0.888 62.135 61.300 -0.089 0.000 1.404 53 I CB -0.135 37.806 38.000 -0.097 0.000 1.071 53 I HN 0.110 nan 8.210 nan 0.000 0.419 54 L N -0.804 120.242 121.223 -0.295 0.000 2.141 54 L HA -0.109 4.229 4.340 -0.003 0.000 0.209 54 L C 0.604 177.120 176.870 -0.589 0.000 1.094 54 L CA 1.136 55.644 54.840 -0.553 0.000 0.763 54 L CB -0.530 40.962 42.059 -0.945 0.000 0.908 54 L HN 0.173 nan 8.230 nan 0.000 0.437 64 T N -1.409 113.127 114.554 -0.031 0.000 2.833 64 T HA -0.163 4.186 4.350 -0.003 0.000 0.269 64 T C 1.087 175.762 174.700 -0.043 0.000 1.054 64 T CA 1.699 63.777 62.100 -0.035 0.000 1.135 64 T CB 0.133 68.986 68.868 -0.025 0.000 0.869 64 T HN 0.558 nan 8.240 nan 0.000 0.466 65 E N 0.547 120.723 120.200 -0.039 0.000 2.299 65 E HA 0.250 4.598 4.350 -0.003 0.000 0.193 65 E C 2.497 179.064 176.600 -0.055 0.000 0.998 65 E CA 0.494 56.868 56.400 -0.043 0.000 0.851 65 E CB -0.169 29.511 29.700 -0.034 0.000 0.795 65 E HN 0.704 nan 8.360 nan 0.000 0.492 66 A N 0.710 123.497 122.820 -0.055 0.000 1.898 66 A HA -0.131 4.187 4.320 -0.003 0.000 0.216 66 A C 2.394 179.925 177.584 -0.087 0.000 1.181 66 A CA 0.968 52.967 52.037 -0.064 0.000 0.620 66 A CB -0.575 18.391 19.000 -0.057 0.000 0.819 66 A HN 0.114 nan 8.150 nan 0.000 0.442 67 V N -0.078 119.780 119.914 -0.093 0.000 2.295 67 V HA -0.259 3.860 4.120 -0.003 0.000 0.246 67 V C 3.076 179.093 176.094 -0.127 0.000 1.049 67 V CA 1.964 64.193 62.300 -0.119 0.000 1.024 67 V CB -1.190 30.564 31.823 -0.114 0.000 0.648 67 V HN 0.622 nan 8.190 nan 0.000 0.447 68 A N -0.832 121.928 122.820 -0.100 0.000 1.908 68 A HA -0.337 3.981 4.320 -0.003 0.000 0.218 68 A C 2.256 179.766 177.584 -0.122 0.000 1.181 68 A CA 2.308 54.287 52.037 -0.097 0.000 0.627 68 A CB -0.588 18.375 19.000 -0.062 0.000 0.818 68 A HN 0.622 nan 8.150 nan 0.000 0.445 69 Q N -0.932 118.803 119.800 -0.107 0.000 2.084 69 Q HA -0.179 4.160 4.340 -0.003 0.000 0.202 69 Q C 2.023 177.932 176.000 -0.152 0.000 0.978 69 Q CA 1.697 57.434 55.803 -0.109 0.000 0.844 69 Q CB -0.259 28.430 28.738 -0.081 0.000 0.898 69 Q HN 0.550 nan 8.270 nan 0.000 0.426 70 L N 0.784 121.911 121.223 -0.160 0.000 1.989 70 L HA -0.135 4.203 4.340 -0.003 0.000 0.211 70 L C 2.260 178.953 176.870 -0.296 0.000 1.071 70 L CA 2.399 57.126 54.840 -0.188 0.000 0.749 70 L CB -1.023 40.936 42.059 -0.167 0.000 0.890 70 L HN 0.259 nan 8.230 nan 0.000 0.431 71 A N -0.964 121.642 122.820 -0.356 0.000 1.883 71 A HA -0.323 3.996 4.320 -0.003 0.000 0.217 71 A C 2.295 179.305 177.584 -0.957 0.000 1.186 71 A CA 2.016 53.665 52.037 -0.647 0.000 0.624 71 A CB -0.881 17.814 19.000 -0.508 0.000 0.822 71 A HN 0.626 nan 8.150 nan 0.000 0.444 72 Q N -0.335 119.153 119.800 -0.521 0.000 2.061 72 Q HA -0.190 4.148 4.340 -0.003 0.000 0.204 72 Q C 1.926 177.759 176.000 -0.279 0.000 0.984 72 Q CA 2.089 57.700 55.803 -0.318 0.000 0.846 72 Q CB -0.240 28.423 28.738 -0.124 0.000 0.902 72 Q HN 0.645 nan 8.270 nan 0.000 0.421 73 E N -0.021 120.033 120.200 -0.244 0.000 2.110 73 E HA -0.148 4.201 4.350 -0.003 0.000 0.193 73 E C 2.108 178.589 176.600 -0.199 0.000 0.988 73 E CA 0.951 57.250 56.400 -0.169 0.000 0.804 73 E CB -0.252 29.368 29.700 -0.134 0.000 0.745 73 E HN 0.436 nan 8.360 nan 0.000 0.458 74 L N 0.092 121.122 121.223 -0.322 0.000 2.083 74 L HA -0.213 4.125 4.340 -0.003 0.000 0.209 74 L C 2.482 179.183 176.870 -0.283 0.000 1.083 74 L CA 1.153 55.813 54.840 -0.300 0.000 0.752 74 L CB -0.477 41.358 42.059 -0.373 0.000 0.899 74 L HN 0.130 nan 8.230 nan 0.000 0.433 75 Y N -0.308 119.764 120.300 -0.381 0.000 2.153 75 Y HA -0.134 4.417 4.550 0.002 0.000 0.289 75 Y C 2.561 178.303 175.900 -0.263 0.000 1.127 75 Y CA 0.549 58.264 58.100 -0.641 0.000 1.131 75 Y CB -1.105 36.971 38.460 -0.639 0.000 0.995 75 Y HN 0.189 nan 8.280 nan 0.000 0.505 76 N N -0.002 118.708 118.700 0.018 0.000 2.104 76 N HA -0.156 4.582 4.740 -0.003 0.000 0.190 76 N C 1.955 177.485 175.510 0.034 0.000 1.024 76 N CA 1.795 54.868 53.050 0.038 0.000 0.853 76 N CB -0.704 37.790 38.487 0.012 0.000 1.008 76 N HN 0.445 nan 8.380 nan 0.000 0.424 77 S N -1.338 114.364 115.700 0.004 0.000 2.470 77 S HA 0.178 4.646 4.470 -0.003 0.000 0.225 77 S C 1.565 176.191 174.600 0.042 0.000 1.006 77 S CA 0.805 59.013 58.200 0.013 0.000 0.934 77 S CB 0.008 63.202 63.200 -0.011 0.000 0.778 77 S HN 0.460 nan 8.310 nan 0.000 0.517 78 G N 0.791 109.631 108.800 0.067 0.000 2.176 78 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.253 78 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.253 78 G C 0.504 175.459 174.900 0.092 0.000 0.979 78 G CA 0.387 45.557 45.100 0.117 0.000 0.641 78 G HN 0.582 nan 8.290 nan 0.000 0.530 79 L N 0.532 121.782 121.223 0.046 0.000 2.083 79 L HA 0.193 4.531 4.340 -0.003 0.000 0.209 79 L C 2.687 179.595 176.870 0.064 0.000 1.083 79 L CA 2.426 57.288 54.840 0.037 0.000 0.752 79 L CB -0.484 41.576 42.059 0.000 0.000 0.899 79 L HN 0.422 nan 8.230 nan 0.000 0.433 80 L N -1.379 119.890 121.223 0.075 0.000 2.013 80 L HA -0.282 4.056 4.340 -0.003 0.000 0.212 80 L C 2.678 179.668 176.870 0.199 0.000 1.073 80 L CA 1.962 56.889 54.840 0.144 0.000 0.753 80 L CB -0.548 41.609 42.059 0.164 0.000 0.890 80 L HN 0.445 nan 8.230 nan 0.000 0.432 81 S N -1.224 114.603 115.700 0.211 0.000 2.368 81 S HA -0.190 4.278 4.470 -0.003 0.000 0.225 81 S C 1.877 176.543 174.600 0.110 0.000 1.030 81 S CA 1.988 60.295 58.200 0.177 0.000 0.999 81 S CB -0.135 63.171 63.200 0.177 0.000 0.844 81 S HN 0.469 nan 8.310 nan 0.000 0.459 82 T N 2.906 117.515 114.554 0.091 0.000 2.746 82 T HA 0.009 4.357 4.350 -0.003 0.000 0.267 82 T C 1.716 176.444 174.700 0.046 0.000 1.039 82 T CA 1.443 63.578 62.100 0.059 0.000 1.142 82 T CB -0.412 68.485 68.868 0.048 0.000 0.866 82 T HN 0.334 nan 8.240 nan 0.000 0.444 83 L N 0.616 121.871 121.223 0.054 0.000 2.079 83 L HA -0.096 4.242 4.340 -0.003 0.000 0.210 83 L C 2.608 179.487 176.870 0.014 0.000 1.081 83 L CA 0.908 55.770 54.840 0.037 0.000 0.752 83 L CB -0.678 41.413 42.059 0.053 0.000 0.896 83 L HN 0.168 nan 8.230 nan 0.000 0.433 84 V N -0.121 119.808 119.914 0.025 0.000 2.323 84 V HA -0.203 3.915 4.120 -0.003 0.000 0.244 84 V C 2.735 178.820 176.094 -0.015 0.000 1.041 84 V CA 1.665 63.950 62.300 -0.025 0.000 1.025 84 V CB -0.713 31.099 31.823 -0.019 0.000 0.656 84 V HN 0.450 nan 8.190 nan 0.000 0.451 85 A N -0.219 122.610 122.820 0.015 0.000 1.940 85 A HA -0.223 4.096 4.320 -0.003 0.000 0.219 85 A C 1.666 179.254 177.584 0.007 0.000 1.176 85 A CA 2.049 54.096 52.037 0.017 0.000 0.631 85 A CB -0.434 18.586 19.000 0.034 0.000 0.814 85 A HN 0.548 nan 8.150 nan 0.000 0.446 86 D N -0.899 119.505 120.400 0.006 0.000 2.358 86 D HA 0.153 4.791 4.640 -0.003 0.000 0.224 86 D C 1.227 177.521 176.300 -0.009 0.000 1.123 86 D CA -0.201 53.801 54.000 0.002 0.000 0.833 86 D CB 0.392 41.198 40.800 0.009 0.000 0.946 86 D HN 0.265 nan 8.370 nan 0.000 0.505 87 L N 0.767 121.976 121.223 -0.024 0.000 2.079 87 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 87 L C 1.961 178.811 176.870 -0.032 0.000 1.081 87 L CA 1.700 56.516 54.840 -0.039 0.000 0.752 87 L CB -0.183 41.834 42.059 -0.071 0.000 0.896 87 L HN -0.044 nan 8.230 nan 0.000 0.433 88 Q N -0.624 119.160 119.800 -0.026 0.000 2.291 88 Q HA -0.108 4.230 4.340 -0.003 0.000 0.206 88 Q C 2.058 178.056 176.000 -0.004 0.000 0.976 88 Q CA 1.263 57.056 55.803 -0.017 0.000 0.875 88 Q CB -0.115 28.615 28.738 -0.014 0.000 0.927 88 Q HN 0.574 nan 8.270 nan 0.000 0.450 89 L N -0.310 120.912 121.223 -0.002 0.000 2.446 89 L HA 0.124 4.462 4.340 -0.003 0.000 0.219 89 L C 0.957 177.832 176.870 0.009 0.000 1.116 89 L CA 0.027 54.870 54.840 0.005 0.000 0.844 89 L CB 0.045 42.108 42.059 0.006 0.000 0.970 89 L HN 0.024 nan 8.230 nan 0.000 0.457 90 I N 0.953 121.526 120.570 0.004 0.000 2.532 90 I HA 0.032 4.201 4.170 -0.003 0.000 0.292 90 I C 0.392 176.523 176.117 0.022 0.000 1.014 90 I CA -0.647 60.658 61.300 0.008 0.000 1.340 90 I CB 0.763 38.760 38.000 -0.006 0.000 1.422 90 I HN 0.171 nan 8.210 nan 0.000 0.528 91 D N 4.473 124.894 120.400 0.036 0.000 2.362 91 D HA -0.126 4.512 4.640 -0.003 0.000 0.238 91 D C 1.003 177.365 176.300 0.103 0.000 1.212 91 D CA -0.250 53.795 54.000 0.075 0.000 0.902 91 D CB 0.954 41.798 40.800 0.073 0.000 1.180 91 D HN 0.490 nan 8.370 nan 0.000 0.445 92 F N 0.922 120.867 119.950 -0.009 0.000 2.043 92 F HA -0.267 4.258 4.527 -0.003 0.000 0.297 92 F C 2.295 178.091 175.800 -0.007 0.000 1.118 92 F CA 1.951 59.945 58.000 -0.010 0.000 1.202 92 F CB -0.058 38.937 39.000 -0.008 0.000 0.965 92 F HN 0.309 nan 8.300 nan 0.000 0.482 93 E N 0.057 120.323 120.200 0.109 0.000 2.150 93 E HA -0.092 4.256 4.350 -0.003 0.000 0.193 93 E C 2.520 179.087 176.600 -0.056 0.000 0.985 93 E CA 0.987 57.377 56.400 -0.017 0.000 0.814 93 E CB -1.106 28.641 29.700 0.079 0.000 0.752 93 E HN 0.565 nan 8.360 nan 0.000 0.466 94 G N 1.881 110.672 108.800 -0.015 0.000 2.422 94 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.218 94 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.218 94 G C 1.603 176.472 174.900 -0.051 0.000 1.146 94 G CA 0.784 45.874 45.100 -0.018 0.000 0.769 94 G HN 0.239 nan 8.290 nan 0.000 0.547 95 K N 0.455 120.801 120.400 -0.089 0.000 2.063 95 K HA -0.066 4.252 4.320 -0.003 0.000 0.208 95 K C 2.509 179.029 176.600 -0.134 0.000 1.048 95 K CA 1.263 57.481 56.287 -0.116 0.000 0.928 95 K CB -0.126 32.283 32.500 -0.152 0.000 0.713 95 K HN 0.232 nan 8.250 nan 0.000 0.442 96 K N 0.635 120.928 120.400 -0.178 0.000 2.148 96 K HA -0.112 4.206 4.320 -0.003 0.000 0.204 96 K C 1.538 178.101 176.600 -0.062 0.000 1.050 96 K CA 1.243 57.443 56.287 -0.144 0.000 0.942 96 K CB 0.009 32.397 32.500 -0.187 0.000 0.724 96 K HN 0.121 nan 8.250 nan 0.000 0.446 97 D N 0.653 121.029 120.400 -0.041 0.000 2.117 97 D HA -0.113 4.526 4.640 -0.003 0.000 0.198 97 D C 1.987 178.300 176.300 0.022 0.000 0.982 97 D CA 0.812 54.817 54.000 0.008 0.000 0.828 97 D CB -0.230 40.579 40.800 0.014 0.000 0.967 97 D HN -0.096 nan 8.370 nan 0.000 0.464 98 V N 1.581 121.496 119.914 0.001 0.000 2.287 98 V HA -0.273 3.845 4.120 -0.003 0.000 0.248 98 V C 2.555 178.677 176.094 0.048 0.000 1.053 98 V CA 1.926 64.238 62.300 0.021 0.000 1.027 98 V CB -0.850 30.965 31.823 -0.015 0.000 0.646 98 V HN 0.188 nan 8.190 nan 0.000 0.447 99 A N -0.933 121.882 122.820 -0.007 0.000 1.883 99 A HA -0.337 3.981 4.320 -0.003 0.000 0.217 99 A C 2.264 179.910 177.584 0.103 0.000 1.186 99 A CA 2.297 54.336 52.037 0.004 0.000 0.624 99 A CB -0.646 18.323 19.000 -0.053 0.000 0.822 99 A HN 0.599 nan 8.150 nan 0.000 0.444 100 Q N -0.570 119.278 119.800 0.081 0.000 2.096 100 Q HA -0.154 4.184 4.340 -0.003 0.000 0.204 100 Q C 1.984 178.071 176.000 0.145 0.000 0.982 100 Q CA 1.733 57.608 55.803 0.119 0.000 0.850 100 Q CB -0.232 28.573 28.738 0.112 0.000 0.901 100 Q HN 0.744 nan 8.270 nan 0.000 0.422 101 I N -0.156 120.487 120.570 0.121 0.000 2.202 101 I HA -0.233 3.935 4.170 -0.003 0.000 0.242 101 I C 2.108 178.288 176.117 0.105 0.000 1.091 101 I CA 0.820 62.166 61.300 0.077 0.000 1.368 101 I CB -0.292 37.738 38.000 0.050 0.000 1.058 101 I HN 0.246 nan 8.210 nan 0.000 0.410 102 F N 2.390 122.341 119.950 0.003 0.000 2.095 102 F HA -0.265 4.260 4.527 -0.004 0.000 0.298 102 F C 2.314 178.131 175.800 0.028 0.000 1.104 102 F CA 1.792 59.800 58.000 0.014 0.000 1.232 102 F CB -0.383 38.628 39.000 0.018 0.000 0.987 102 F HN 0.083 nan 8.300 nan 0.000 0.475 103 N N 0.607 119.500 118.700 0.322 0.000 2.166 103 N HA -0.219 4.519 4.740 -0.003 0.000 0.186 103 N C 1.792 177.357 175.510 0.091 0.000 1.019 103 N CA 1.233 54.415 53.050 0.221 0.000 0.856 103 N CB -0.937 37.675 38.487 0.207 0.000 0.993 103 N HN 0.467 nan 8.380 nan 0.000 0.426 104 N N 1.265 120.004 118.700 0.066 0.000 2.135 104 N HA -0.079 4.659 4.740 -0.003 0.000 0.186 104 N C 1.462 176.943 175.510 -0.049 0.000 1.027 104 N CA 0.682 53.741 53.050 0.016 0.000 0.849 104 N CB 0.028 38.503 38.487 -0.021 0.000 1.002 104 N HN 0.035 nan 8.380 nan 0.000 0.425 105 I N 1.519 122.031 120.570 -0.097 0.000 2.361 105 I HA -0.189 3.979 4.170 -0.003 0.000 0.251 105 I C 2.407 178.436 176.117 -0.146 0.000 1.133 105 I CA 0.459 61.676 61.300 -0.138 0.000 1.413 105 I CB -1.192 36.700 38.000 -0.180 0.000 1.073 105 I HN 0.192 nan 8.210 nan 0.000 0.424 106 L N 1.310 122.402 121.223 -0.218 0.000 2.127 106 L HA -0.161 4.177 4.340 -0.003 0.000 0.211 106 L C 2.362 179.151 176.870 -0.134 0.000 1.089 106 L CA 1.820 56.514 54.840 -0.243 0.000 0.757 106 L CB -0.519 41.395 42.059 -0.242 0.000 0.899 106 L HN 0.145 nan 8.230 nan 0.000 0.434 107 R N -0.239 120.243 120.500 -0.030 0.000 2.320 107 R HA 0.061 4.399 4.340 -0.003 0.000 0.211 107 R C 0.549 176.855 176.300 0.011 0.000 0.931 107 R CA -0.256 55.867 56.100 0.039 0.000 1.071 107 R CB -0.375 29.972 30.300 0.079 0.000 1.025 107 R HN 0.323 nan 8.270 nan 0.000 0.495 108 R N 1.901 122.388 120.500 -0.022 0.000 2.585 108 R HA -0.053 4.285 4.340 -0.003 0.000 0.275 108 R C -0.444 175.855 176.300 -0.002 0.000 1.018 108 R CA 0.824 56.915 56.100 -0.014 0.000 1.072 108 R CB 0.501 30.793 30.300 -0.013 0.000 0.953 108 R HN 0.047 nan 8.270 nan 0.000 0.419 109 Q N 4.230 124.032 119.800 0.003 0.000 2.375 109 Q HA 0.420 4.758 4.340 -0.003 0.000 0.271 109 Q C -0.881 175.121 176.000 0.004 0.000 1.074 109 Q CA -0.840 54.967 55.803 0.007 0.000 0.808 109 Q CB 2.500 31.246 28.738 0.014 0.000 1.327 109 Q HN 0.609 nan 8.270 nan 0.000 0.441 110 I N 2.111 122.683 120.570 0.004 0.000 2.521 110 I HA 0.309 4.478 4.170 -0.003 0.000 0.277 110 I C 0.666 176.783 176.117 0.001 0.000 1.054 110 I CA -0.149 61.152 61.300 0.002 0.000 1.117 110 I CB 1.095 39.097 38.000 0.005 0.000 1.217 110 I HN 0.965 nan 8.210 nan 0.000 0.469 111 G N 4.409 113.210 108.800 0.002 0.000 2.565 111 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.295 111 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.295 111 G C 0.804 175.706 174.900 0.004 0.000 1.165 111 G CA 0.861 45.962 45.100 0.002 0.000 0.977 111 G HN 0.482 nan 8.290 nan 0.000 0.546 112 T N 1.316 115.871 114.554 0.002 0.000 3.065 112 T HA 0.287 4.635 4.350 -0.003 0.000 0.252 112 T C 1.281 175.982 174.700 0.003 0.000 1.099 112 T CA 1.045 63.148 62.100 0.004 0.000 1.063 112 T CB -0.147 68.722 68.868 0.002 0.000 0.948 112 T HN 0.521 nan 8.240 nan 0.000 0.506 113 R N 1.815 122.313 120.500 -0.003 0.000 2.531 113 R HA 0.400 4.738 4.340 -0.003 0.000 0.273 113 R C -0.135 176.158 176.300 -0.011 0.000 1.070 113 R CA -0.021 56.072 56.100 -0.011 0.000 1.112 113 R CB 0.829 31.119 30.300 -0.016 0.000 1.049 113 R HN 0.231 nan 8.270 nan 0.000 0.508 114 T N -0.216 114.321 114.554 -0.028 0.000 3.155 114 T HA 0.232 4.580 4.350 -0.003 0.000 0.384 114 T C -2.291 172.361 174.700 -0.081 0.000 1.351 114 T CA -1.936 60.135 62.100 -0.049 0.000 1.198 114 T CB 1.428 70.255 68.868 -0.068 0.000 1.106 114 T HN 0.262 nan 8.240 nan 0.000 0.564 115 P HA -0.118 nan 4.420 nan 0.000 0.216 115 P C 1.609 178.784 177.300 -0.208 0.000 1.150 115 P CA 1.155 64.193 63.100 -0.104 0.000 0.843 115 P CB -0.035 31.663 31.700 -0.004 0.000 0.787 116 T N -1.301 113.188 114.554 -0.108 0.000 2.904 116 T HA -0.062 4.286 4.350 -0.003 0.000 0.267 116 T C 1.787 176.404 174.700 -0.138 0.000 1.059 116 T CA 0.944 62.984 62.100 -0.100 0.000 1.137 116 T CB -0.809 68.029 68.868 -0.050 0.000 0.879 116 T HN -0.078 nan 8.240 nan 0.000 0.467 117 V N 1.649 121.440 119.914 -0.205 0.000 2.358 117 V HA -0.138 3.980 4.120 -0.003 0.000 0.246 117 V C 2.443 178.447 176.094 -0.150 0.000 1.047 117 V CA 1.554 63.725 62.300 -0.216 0.000 1.035 117 V CB -0.568 31.087 31.823 -0.279 0.000 0.658 117 V HN 0.537 nan 8.190 nan 0.000 0.452 118 E N -0.698 119.419 120.200 -0.138 0.000 2.110 118 E HA -0.268 4.081 4.350 -0.003 0.000 0.193 118 E C 2.113 178.628 176.600 -0.143 0.000 0.988 118 E CA 1.733 58.058 56.400 -0.125 0.000 0.804 118 E CB -0.311 29.322 29.700 -0.112 0.000 0.745 118 E HN 0.728 nan 8.360 nan 0.000 0.458 119 Y N 1.567 121.684 120.300 -0.306 0.000 2.097 119 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 119 Y C 1.977 177.764 175.900 -0.190 0.000 1.152 119 Y CA 1.535 59.438 58.100 -0.329 0.000 1.136 119 Y CB -0.244 37.863 38.460 -0.588 0.000 0.975 119 Y HN -0.065 nan 8.280 nan 0.000 0.498 120 I N -0.998 119.409 120.570 -0.272 0.000 2.454 120 I HA -0.350 3.818 4.170 -0.003 0.000 0.254 120 I C 2.349 178.318 176.117 -0.247 0.000 1.156 120 I CA 0.995 62.131 61.300 -0.275 0.000 1.433 120 I CB -0.671 37.272 38.000 -0.097 0.000 1.082 120 I HN 0.328 nan 8.210 nan 0.000 0.432 121 C N 0.541 119.723 119.300 -0.197 0.000 2.419 121 C HA -0.108 4.350 4.460 -0.003 0.000 0.283 121 C C 2.660 177.556 174.990 -0.157 0.000 1.373 121 C CA 1.689 60.618 59.018 -0.149 0.000 1.781 121 C CB -1.299 26.372 27.740 -0.115 0.000 1.886 121 C HN 0.626 nan 8.230 nan 0.000 0.520 122 T N -3.400 111.018 114.554 -0.227 0.000 3.092 122 T HA 0.146 4.494 4.350 -0.003 0.000 0.258 122 T C 0.502 175.046 174.700 -0.261 0.000 1.031 122 T CA 0.368 62.347 62.100 -0.201 0.000 0.925 122 T CB -0.000 68.757 68.868 -0.185 0.000 1.036 122 T HN 0.311 nan 8.240 nan 0.000 0.544 123 Q N 0.929 120.525 119.800 -0.341 0.000 2.563 123 Q HA 0.357 4.695 4.340 -0.003 0.000 0.367 123 Q C 1.038 176.909 176.000 -0.215 0.000 0.845 123 Q CA -0.131 55.477 55.803 -0.325 0.000 1.077 123 Q CB 0.388 28.726 28.738 -0.667 0.000 1.409 123 Q HN 0.462 nan 8.270 nan 0.000 0.396 124 Q N -0.615 119.094 119.800 -0.152 0.000 2.364 124 Q HA -0.117 4.221 4.340 -0.003 0.000 0.209 124 Q C 1.000 176.769 176.000 -0.385 0.000 0.977 124 Q CA 0.916 56.568 55.803 -0.252 0.000 0.885 124 Q CB 0.160 28.823 28.738 -0.124 0.000 0.941 124 Q HN 0.354 nan 8.270 nan 0.000 0.464 125 N N 1.126 119.795 118.700 -0.051 0.000 2.364 125 N HA -0.092 4.646 4.740 -0.003 0.000 0.183 125 N C 1.351 176.846 175.510 -0.025 0.000 1.022 125 N CA 0.685 53.795 53.050 0.101 0.000 0.883 125 N CB -0.023 38.559 38.487 0.158 0.000 0.965 125 N HN 0.260 nan 8.380 nan 0.000 0.438 126 I N -0.060 120.466 120.570 -0.075 0.000 2.226 126 I HA -0.279 3.889 4.170 -0.003 0.000 0.245 126 I C 1.833 177.901 176.117 -0.082 0.000 1.100 126 I CA 0.863 62.150 61.300 -0.021 0.000 1.374 126 I CB -0.153 37.887 38.000 0.067 0.000 1.057 126 I HN 0.182 nan 8.210 nan 0.000 0.413 127 L N -0.547 120.536 121.223 -0.234 0.000 2.056 127 L HA -0.108 4.231 4.340 -0.003 0.000 0.207 127 L C 1.075 177.828 176.870 -0.195 0.000 1.078 127 L CA 0.620 55.312 54.840 -0.246 0.000 0.749 127 L CB -0.557 41.269 42.059 -0.389 0.000 0.901 127 L HN 0.010 nan 8.230 nan 0.000 0.433 131 L N 1.076 122.353 121.223 0.090 0.000 2.012 131 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 131 L C 2.439 179.408 176.870 0.165 0.000 1.073 131 L CA 1.671 56.618 54.840 0.179 0.000 0.748 131 L CB -0.352 41.831 42.059 0.206 0.000 0.891 131 L HN 0.199 nan 8.230 nan 0.000 0.431 132 K N 0.740 121.217 120.400 0.129 0.000 2.209 132 K HA -0.103 4.215 4.320 -0.003 0.000 0.204 132 K C 1.845 178.450 176.600 0.008 0.000 1.048 132 K CA 1.262 57.612 56.287 0.106 0.000 0.940 132 K CB -0.745 31.813 32.500 0.096 0.000 0.729 132 K HN 0.253 nan 8.250 nan 0.000 0.451 133 G N -0.922 107.846 108.800 -0.053 0.000 2.479 133 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.220 133 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.220 133 G C 1.248 176.011 174.900 -0.228 0.000 1.115 133 G CA 0.637 45.653 45.100 -0.141 0.000 0.757 133 G HN 0.410 nan 8.290 nan 0.000 0.560 134 Y N 0.627 120.748 120.300 -0.298 0.000 2.483 134 Y HA -0.050 4.499 4.550 -0.002 0.000 0.291 134 Y C 2.600 178.200 175.900 -0.500 0.000 1.143 134 Y CA 1.192 58.986 58.100 -0.510 0.000 1.289 134 Y CB 0.278 38.112 38.460 -1.043 0.000 0.983 134 Y HN 0.329 nan 8.280 nan 0.000 0.556 135 E N -0.940 119.133 120.200 -0.213 0.000 2.489 135 E HA 0.041 4.389 4.350 -0.003 0.000 0.193 135 E C -0.012 176.552 176.600 -0.061 0.000 1.057 135 E CA 0.072 56.407 56.400 -0.107 0.000 0.866 135 E CB 0.269 29.966 29.700 -0.006 0.000 0.916 135 E HN 0.060 nan 8.360 nan 0.000 0.500 136 S N 1.562 117.216 115.700 -0.077 0.000 2.566 136 S HA 0.180 4.648 4.470 -0.003 0.000 0.324 136 S C -2.018 172.547 174.600 -0.058 0.000 1.081 136 S CA -1.295 56.872 58.200 -0.054 0.000 1.105 136 S CB 1.595 64.764 63.200 -0.051 0.000 0.981 136 S HN -0.057 nan 8.310 nan 0.000 0.464 137 P HA -0.170 nan 4.420 nan 0.000 0.217 137 P C 0.825 178.116 177.300 -0.015 0.000 1.151 137 P CA 1.268 64.355 63.100 -0.022 0.000 0.849 137 P CB 0.200 31.893 31.700 -0.011 0.000 0.787 138 E N -1.230 118.963 120.200 -0.011 0.000 2.435 138 E HA -0.003 4.345 4.350 -0.003 0.000 0.195 138 E C 1.638 178.225 176.600 -0.022 0.000 1.029 138 E CA 0.533 56.938 56.400 0.010 0.000 0.865 138 E CB -0.190 29.524 29.700 0.024 0.000 0.833 138 E HN 0.441 nan 8.360 nan 0.000 0.510 139 I N -4.853 115.677 120.570 -0.066 0.000 4.403 139 I HA 0.390 4.558 4.170 -0.003 0.000 0.331 139 I C 2.029 178.036 176.117 -0.183 0.000 1.327 139 I CA -0.125 61.107 61.300 -0.113 0.000 1.175 139 I CB 0.357 38.290 38.000 -0.112 0.000 1.165 139 I HN -0.148 nan 8.210 nan 0.000 0.413 140 A N 2.918 125.625 122.820 -0.188 0.000 1.884 140 A HA -0.188 4.130 4.320 -0.003 0.000 0.219 140 A C 2.281 179.645 177.584 -0.367 0.000 1.197 140 A CA 2.303 54.149 52.037 -0.318 0.000 0.637 140 A CB -1.041 17.864 19.000 -0.157 0.000 0.827 140 A HN 0.552 nan 8.150 nan 0.000 0.450 141 L N -0.601 120.516 121.223 -0.175 0.000 2.093 141 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 141 L C 2.340 179.113 176.870 -0.160 0.000 1.085 141 L CA 1.145 55.911 54.840 -0.123 0.000 0.755 141 L CB -0.637 41.397 42.059 -0.043 0.000 0.904 141 L HN 0.410 nan 8.230 nan 0.000 0.435 142 N N -0.401 118.190 118.700 -0.181 0.000 2.188 142 N HA -0.134 4.604 4.740 -0.003 0.000 0.184 142 N C 1.915 177.292 175.510 -0.223 0.000 1.018 142 N CA 1.441 54.383 53.050 -0.180 0.000 0.858 142 N CB -0.277 38.102 38.487 -0.179 0.000 0.989 142 N HN 0.373 nan 8.380 nan 0.000 0.426 143 C N 0.360 119.481 119.300 -0.298 0.000 2.429 143 C HA -0.035 4.423 4.460 -0.003 0.000 0.277 143 C C 2.787 177.587 174.990 -0.316 0.000 1.262 143 C CA 0.802 59.614 59.018 -0.343 0.000 1.733 143 C CB -1.380 26.102 27.740 -0.430 0.000 2.010 143 C HN 0.504 nan 8.230 nan 0.000 0.483 144 G N 0.448 109.008 108.800 -0.399 0.000 2.446 144 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.217 144 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.217 144 G C 0.806 175.709 174.900 0.005 0.000 1.168 144 G CA 0.505 45.538 45.100 -0.111 0.000 0.771 144 G HN 0.524 nan 8.290 nan 0.000 0.551 148 R N 0.873 121.451 120.500 0.131 0.000 2.120 148 R HA -0.100 4.238 4.340 -0.003 0.000 0.234 148 R C 1.630 178.000 176.300 0.117 0.000 1.123 148 R CA 1.219 57.385 56.100 0.110 0.000 0.975 148 R CB 0.037 30.390 30.300 0.088 0.000 0.866 148 R HN 0.305 nan 8.270 nan 0.000 0.446 149 E N 0.241 120.531 120.200 0.151 0.000 2.072 149 E HA -0.148 4.200 4.350 -0.003 0.000 0.191 149 E C 2.137 178.894 176.600 0.261 0.000 0.985 149 E CA 0.873 57.387 56.400 0.190 0.000 0.801 149 E CB -0.381 29.461 29.700 0.237 0.000 0.750 149 E HN 0.318 nan 8.360 nan 0.000 0.452 150 C N 1.049 120.521 119.300 0.288 0.000 2.413 150 C HA -0.142 4.316 4.460 -0.003 0.000 0.276 150 C C 2.543 177.694 174.990 0.268 0.000 1.236 150 C CA 0.245 59.443 59.018 0.301 0.000 1.735 150 C CB -0.913 26.974 27.740 0.245 0.000 2.031 150 C HN 0.345 nan 8.230 nan 0.000 0.474 151 I N 1.288 121.972 120.570 0.190 0.000 2.502 151 I HA -0.167 4.001 4.170 -0.003 0.000 0.258 151 I C 2.403 178.637 176.117 0.194 0.000 1.172 151 I CA 1.308 62.704 61.300 0.161 0.000 1.430 151 I CB -1.196 36.865 38.000 0.102 0.000 1.086 151 I HN 0.398 nan 8.210 nan 0.000 0.440 152 R N -0.514 120.040 120.500 0.090 0.000 2.193 152 R HA -0.111 4.227 4.340 -0.003 0.000 0.229 152 R C 0.140 176.366 176.300 -0.123 0.000 1.110 152 R CA 0.650 56.710 56.100 -0.066 0.000 0.988 152 R CB -0.400 29.759 30.300 -0.235 0.000 0.871 152 R HN 0.463 nan 8.270 nan 0.000 0.458 153 H N 0.051 119.201 119.070 0.132 0.000 2.556 153 H HA 0.058 4.612 4.556 -0.003 0.000 0.310 153 H C 0.747 175.965 175.328 -0.183 0.000 1.057 153 H CA -0.442 55.610 56.048 0.006 0.000 1.264 153 H CB 1.438 31.197 29.762 -0.005 0.000 1.404 153 H HN -0.036 nan 8.280 nan 0.000 0.462 154 E N 4.401 124.355 120.200 -0.411 0.000 2.130 154 E HA -0.143 4.206 4.350 -0.003 0.000 0.196 154 E C -0.933 175.491 176.600 -0.293 0.000 0.998 154 E CA 1.412 57.364 56.400 -0.745 0.000 0.806 154 E CB -0.714 28.622 29.700 -0.607 0.000 0.738 154 E HN 0.573 nan 8.360 nan 0.000 0.459 155 P HA -0.071 nan 4.420 nan 0.000 0.219 155 P C 1.527 178.793 177.300 -0.057 0.000 1.150 155 P CA 0.970 64.013 63.100 -0.095 0.000 0.814 155 P CB -0.086 31.570 31.700 -0.074 0.000 0.787 156 L N -1.310 119.900 121.223 -0.020 0.000 2.131 156 L HA -0.000 4.338 4.340 -0.003 0.000 0.206 156 L C 2.455 179.345 176.870 0.033 0.000 1.087 156 L CA 1.199 56.048 54.840 0.014 0.000 0.767 156 L CB -1.253 40.845 42.059 0.064 0.000 0.917 156 L HN -0.070 nan 8.230 nan 0.000 0.441 157 A N 0.611 123.444 122.820 0.021 0.000 1.908 157 A HA -0.264 4.054 4.320 -0.003 0.000 0.218 157 A C 2.413 180.017 177.584 0.033 0.000 1.181 157 A CA 2.043 54.104 52.037 0.041 0.000 0.627 157 A CB -0.451 18.597 19.000 0.080 0.000 0.818 157 A HN 0.322 nan 8.150 nan 0.000 0.445 158 K N -0.352 120.061 120.400 0.021 0.000 2.026 158 K HA -0.122 4.196 4.320 -0.003 0.000 0.208 158 K C 1.838 178.548 176.600 0.183 0.000 1.048 158 K CA 1.694 58.049 56.287 0.113 0.000 0.929 158 K CB -0.339 32.137 32.500 -0.040 0.000 0.713 158 K HN 0.483 nan 8.250 nan 0.000 0.439 159 I N 0.974 121.602 120.570 0.098 0.000 2.163 159 I HA -0.313 3.855 4.170 -0.003 0.000 0.243 159 I C 2.238 178.487 176.117 0.219 0.000 1.085 159 I CA 1.304 62.691 61.300 0.145 0.000 1.347 159 I CB -0.175 37.855 38.000 0.049 0.000 1.044 159 I HN 0.199 nan 8.210 nan 0.000 0.408 160 I N -0.292 120.372 120.570 0.156 0.000 2.202 160 I HA -0.286 3.883 4.170 -0.003 0.000 0.242 160 I C 2.425 178.628 176.117 0.144 0.000 1.091 160 I CA 1.073 62.500 61.300 0.211 0.000 1.368 160 I CB -0.273 37.856 38.000 0.215 0.000 1.058 160 I HN 0.206 nan 8.210 nan 0.000 0.410 161 L N 0.005 121.179 121.223 -0.083 0.000 2.083 161 L HA -0.189 4.149 4.340 -0.003 0.000 0.209 161 L C 2.050 178.523 176.870 -0.661 0.000 1.083 161 L CA 1.819 56.240 54.840 -0.698 0.000 0.752 161 L CB -0.632 40.936 42.059 -0.818 0.000 0.899 161 L HN 0.328 nan 8.230 nan 0.000 0.433 162 W N -0.116 121.066 121.300 -0.196 0.000 2.905 162 W HA 0.108 4.766 4.660 -0.003 0.000 0.251 162 W C 1.275 177.860 176.519 0.109 0.000 1.305 162 W CA 0.560 57.920 57.345 0.025 0.000 1.465 162 W CB -0.240 29.287 29.460 0.113 0.000 1.122 162 W HN 0.303 nan 8.180 nan 0.000 0.659 163 S N 0.177 116.050 115.700 0.287 0.000 2.592 163 S HA 0.062 4.530 4.470 -0.003 0.000 0.271 163 S C 1.096 175.867 174.600 0.284 0.000 1.326 163 S CA -0.355 58.022 58.200 0.295 0.000 1.024 163 S CB 1.828 65.264 63.200 0.394 0.000 0.921 163 S HN -0.004 nan 8.310 nan 0.000 0.527 164 E N 1.158 121.495 120.200 0.228 0.000 2.204 164 E HA -0.138 4.210 4.350 -0.003 0.000 0.195 164 E C 1.873 178.635 176.600 0.270 0.000 0.990 164 E CA 1.130 57.694 56.400 0.273 0.000 0.821 164 E CB -0.279 29.502 29.700 0.135 0.000 0.750 164 E HN 0.822 nan 8.360 nan 0.000 0.477 165 Q N -0.762 119.149 119.800 0.184 0.000 2.364 165 Q HA -0.125 4.213 4.340 -0.003 0.000 0.207 165 Q C 1.809 177.862 176.000 0.088 0.000 0.970 165 Q CA 0.430 56.304 55.803 0.118 0.000 0.888 165 Q CB -0.186 28.648 28.738 0.160 0.000 0.951 165 Q HN 0.212 nan 8.270 nan 0.000 0.469 166 F N -0.229 119.762 119.950 0.069 0.000 2.161 166 F HA -0.261 4.264 4.527 -0.004 0.000 0.300 166 F C 1.204 176.988 175.800 -0.027 0.000 1.089 166 F CA 1.394 59.422 58.000 0.046 0.000 1.282 166 F CB -0.238 38.676 39.000 -0.142 0.000 1.010 166 F HN 0.077 nan 8.300 nan 0.000 0.485 167 Y N 0.610 120.952 120.300 0.069 0.000 2.574 167 Y HA -0.168 4.380 4.550 -0.003 0.000 0.294 167 Y C 2.099 177.906 175.900 -0.155 0.000 1.142 167 Y CA 1.227 59.377 58.100 0.083 0.000 1.314 167 Y CB -0.819 37.743 38.460 0.170 0.000 0.991 167 Y HN 0.090 nan 8.280 nan 0.000 0.555 168 D N -0.745 119.465 120.400 -0.316 0.000 2.264 168 D HA -0.145 4.493 4.640 -0.003 0.000 0.208 168 D C 1.689 177.261 176.300 -1.214 0.000 0.966 168 D CA 0.959 54.512 54.000 -0.745 0.000 0.864 168 D CB -0.398 39.888 40.800 -0.857 0.000 0.933 168 D HN 0.284 nan 8.370 nan 0.000 0.499 169 F N -0.066 119.342 119.950 -0.904 0.000 2.269 169 F HA -0.102 4.423 4.527 -0.004 0.000 0.301 169 F C 1.908 177.115 175.800 -0.988 0.000 1.082 169 F CA 0.599 58.026 58.000 -0.954 0.000 1.360 169 F CB -0.544 37.833 39.000 -1.039 0.000 1.041 169 F HN -0.066 nan 8.300 nan 0.000 0.512 170 F N -0.306 119.316 119.950 -0.547 0.000 2.293 170 F HA -0.090 4.435 4.527 -0.003 0.000 0.300 170 F C 2.498 178.108 175.800 -0.318 0.000 1.086 170 F CA 1.110 58.842 58.000 -0.447 0.000 1.375 170 F CB -0.563 38.264 39.000 -0.289 0.000 1.045 170 F HN -0.166 nan 8.300 nan 0.000 0.516 171 R N -0.976 119.403 120.500 -0.201 0.000 2.080 171 R HA -0.123 4.216 4.340 -0.003 0.000 0.222 171 R C 2.122 178.401 176.300 -0.034 0.000 1.107 171 R CA 1.166 57.188 56.100 -0.129 0.000 0.980 171 R CB -0.411 29.787 30.300 -0.169 0.000 0.879 171 R HN 0.126 nan 8.270 nan 0.000 0.439 172 Y N 0.515 120.703 120.300 -0.186 0.000 2.165 172 Y HA -0.183 4.366 4.550 -0.003 0.000 0.286 172 Y C 2.330 178.144 175.900 -0.143 0.000 1.155 172 Y CA 1.048 59.030 58.100 -0.196 0.000 1.164 172 Y CB -1.070 37.165 38.460 -0.375 0.000 0.978 172 Y HN 0.056 nan 8.280 nan 0.000 0.513 173 V N -2.089 117.809 119.914 -0.027 0.000 3.078 173 V HA -0.043 4.075 4.120 -0.003 0.000 0.265 173 V C 0.731 176.836 176.094 0.018 0.000 1.122 173 V CA 0.784 63.077 62.300 -0.012 0.000 1.141 173 V CB -0.340 31.445 31.823 -0.064 0.000 0.735 173 V HN 0.123 nan 8.190 nan 0.000 0.498 177 T N 1.510 115.950 114.554 -0.190 0.000 2.863 177 T HA 0.575 4.923 4.350 -0.003 0.000 0.299 177 T C 0.638 175.349 174.700 0.019 0.000 0.973 177 T CA -0.556 61.454 62.100 -0.149 0.000 0.994 177 T CB -0.541 68.297 68.868 -0.051 0.000 0.961 177 T HN 0.053 nan 8.240 nan 0.000 0.552 178 F N 2.481 122.432 119.950 0.001 0.000 2.202 178 F HA -0.082 4.443 4.527 -0.003 0.000 0.301 178 F C 2.222 178.020 175.800 -0.004 0.000 1.082 178 F CA 0.851 58.843 58.000 -0.014 0.000 1.313 178 F CB -0.674 38.309 39.000 -0.029 0.000 1.024 178 F HN 0.605 nan 8.300 nan 0.000 0.495 179 D N 0.347 120.863 120.400 0.193 0.000 2.117 179 D HA -0.177 4.461 4.640 -0.003 0.000 0.198 179 D C 2.026 178.402 176.300 0.127 0.000 0.982 179 D CA 1.222 55.299 54.000 0.129 0.000 0.828 179 D CB -0.720 40.139 40.800 0.098 0.000 0.967 179 D HN 0.159 nan 8.370 nan 0.000 0.464 180 I N 1.776 122.420 120.570 0.123 0.000 2.252 180 I HA -0.088 4.080 4.170 -0.003 0.000 0.245 180 I C 2.786 178.989 176.117 0.144 0.000 1.102 180 I CA 0.734 62.122 61.300 0.147 0.000 1.385 180 I CB -1.509 36.559 38.000 0.113 0.000 1.064 180 I HN 0.054 nan 8.210 nan 0.000 0.414 181 A N 0.122 123.021 122.820 0.131 0.000 1.908 181 A HA -0.245 4.073 4.320 -0.003 0.000 0.218 181 A C 2.639 180.291 177.584 0.114 0.000 1.181 181 A CA 2.298 54.404 52.037 0.114 0.000 0.627 181 A CB -0.906 18.189 19.000 0.159 0.000 0.818 181 A HN 0.420 nan 8.150 nan 0.000 0.445 182 S N -0.637 115.127 115.700 0.108 0.000 2.382 182 S HA -0.212 4.256 4.470 -0.003 0.000 0.228 182 S C 1.787 176.486 174.600 0.165 0.000 1.027 182 S CA 1.859 60.118 58.200 0.097 0.000 0.991 182 S CB -0.459 62.770 63.200 0.047 0.000 0.823 182 S HN 0.660 nan 8.310 nan 0.000 0.469 183 D N 0.381 120.885 120.400 0.172 0.000 2.117 183 D HA 0.034 4.672 4.640 -0.003 0.000 0.198 183 D C 2.069 178.514 176.300 0.241 0.000 0.982 183 D CA 1.204 55.337 54.000 0.222 0.000 0.828 183 D CB -0.340 40.621 40.800 0.270 0.000 0.967 183 D HN 0.450 nan 8.370 nan 0.000 0.464 184 A N -0.383 122.505 122.820 0.113 0.000 1.933 184 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 184 A C 2.081 179.674 177.584 0.015 0.000 1.175 184 A CA 1.016 52.967 52.037 -0.144 0.000 0.628 184 A CB -1.137 17.643 19.000 -0.366 0.000 0.814 184 A HN 0.446 nan 8.150 nan 0.000 0.444 185 F N 0.824 120.753 119.950 -0.034 0.000 2.134 185 F HA -0.080 4.445 4.527 -0.003 0.000 0.299 185 F C 2.552 178.379 175.800 0.045 0.000 1.097 185 F CA 1.172 59.169 58.000 -0.005 0.000 1.264 185 F CB -0.296 38.695 39.000 -0.015 0.000 1.001 185 F HN 0.257 nan 8.300 nan 0.000 0.479 186 A N -0.669 122.280 122.820 0.216 0.000 1.940 186 A HA -0.191 4.127 4.320 -0.003 0.000 0.219 186 A C 2.171 179.747 177.584 -0.014 0.000 1.176 186 A CA 2.314 54.426 52.037 0.125 0.000 0.631 186 A CB -1.374 17.708 19.000 0.138 0.000 0.814 186 A HN 0.432 nan 8.150 nan 0.000 0.446 187 T N -0.822 113.723 114.554 -0.016 0.000 2.737 187 T HA -0.104 4.244 4.350 -0.003 0.000 0.265 187 T C 1.627 176.102 174.700 -0.377 0.000 1.038 187 T CA 1.436 63.484 62.100 -0.085 0.000 1.144 187 T CB -0.420 68.529 68.868 0.136 0.000 0.866 187 T HN 0.467 nan 8.240 nan 0.000 0.434 188 F N 2.435 121.864 119.950 -0.869 0.000 2.065 188 F HA -0.121 4.404 4.527 -0.003 0.000 0.298 188 F C 2.350 177.787 175.800 -0.605 0.000 1.112 188 F CA 1.660 59.035 58.000 -1.042 0.000 1.212 188 F CB -0.323 38.016 39.000 -1.103 0.000 0.975 188 F HN -0.026 nan 8.300 nan 0.000 0.476 189 K N 0.008 120.063 120.400 -0.574 0.000 2.063 189 K HA -0.247 4.071 4.320 -0.003 0.000 0.208 189 K C 2.134 178.547 176.600 -0.312 0.000 1.048 189 K CA 1.860 57.869 56.287 -0.462 0.000 0.928 189 K CB -0.569 31.796 32.500 -0.225 0.000 0.713 189 K HN 0.327 nan 8.250 nan 0.000 0.442 190 D N 0.819 121.078 120.400 -0.235 0.000 2.097 190 D HA -0.167 4.472 4.640 -0.003 0.000 0.195 190 D C 2.062 178.234 176.300 -0.212 0.000 0.989 190 D CA 1.097 54.992 54.000 -0.176 0.000 0.827 190 D CB -0.067 40.669 40.800 -0.108 0.000 0.966 190 D HN 0.245 nan 8.370 nan 0.000 0.456 191 L N 0.190 121.265 121.223 -0.247 0.000 2.043 191 L HA -0.178 4.160 4.340 -0.003 0.000 0.212 191 L C 2.602 179.283 176.870 -0.316 0.000 1.075 191 L CA 0.785 55.481 54.840 -0.241 0.000 0.752 191 L CB -0.221 41.691 42.059 -0.244 0.000 0.891 191 L HN 0.101 nan 8.230 nan 0.000 0.432 192 L N -1.249 119.732 121.223 -0.403 0.000 2.492 192 L HA -0.055 4.283 4.340 -0.003 0.000 0.223 192 L C 2.076 178.782 176.870 -0.273 0.000 1.132 192 L CA 1.209 55.811 54.840 -0.398 0.000 0.850 192 L CB -0.379 41.382 42.059 -0.496 0.000 0.966 192 L HN 0.441 nan 8.230 nan 0.000 0.454 193 T N -5.227 109.185 114.554 -0.236 0.000 2.958 193 T HA 0.051 4.400 4.350 -0.003 0.000 0.256 193 T C 1.744 176.323 174.700 -0.202 0.000 0.983 193 T CA -0.364 61.626 62.100 -0.184 0.000 0.924 193 T CB 0.225 69.008 68.868 -0.142 0.000 1.136 193 T HN 0.061 nan 8.240 nan 0.000 0.506 194 R N 1.034 121.380 120.500 -0.257 0.000 2.057 194 R HA 0.031 4.369 4.340 -0.003 0.000 0.229 194 R C -0.047 175.950 176.300 -0.506 0.000 1.136 194 R CA 1.079 56.941 56.100 -0.397 0.000 0.952 194 R CB -0.168 29.818 30.300 -0.523 0.000 0.848 194 R HN 0.510 nan 8.270 nan 0.000 0.430 195 H N 0.856 119.852 119.070 -0.124 0.000 2.724 195 H HA 0.161 4.715 4.556 -0.004 0.000 0.278 195 H C 0.387 175.623 175.328 -0.155 0.000 1.159 195 H CA -0.718 55.259 56.048 -0.118 0.000 1.254 195 H CB 1.531 31.246 29.762 -0.079 0.000 1.412 195 H HN 0.041 nan 8.280 nan 0.000 0.488 196 K N 2.350 122.635 120.400 -0.192 0.000 2.032 196 K HA -0.127 4.192 4.320 -0.003 0.000 0.209 196 K C 1.717 178.174 176.600 -0.239 0.000 1.048 196 K CA 0.944 57.012 56.287 -0.364 0.000 0.927 196 K CB -0.170 31.759 32.500 -0.951 0.000 0.712 196 K HN 0.545 nan 8.250 nan 0.000 0.441 197 L N 0.582 121.719 121.223 -0.144 0.000 2.056 197 L HA -0.168 4.170 4.340 -0.003 0.000 0.207 197 L C 2.544 179.461 176.870 0.079 0.000 1.078 197 L CA 0.518 55.374 54.840 0.027 0.000 0.749 197 L CB -0.430 41.664 42.059 0.060 0.000 0.901 197 L HN 0.080 nan 8.230 nan 0.000 0.433 198 L N -0.711 120.562 121.223 0.083 0.000 2.017 198 L HA -0.196 4.142 4.340 -0.003 0.000 0.208 198 L C 2.568 179.555 176.870 0.195 0.000 1.073 198 L CA 1.903 56.842 54.840 0.165 0.000 0.745 198 L CB -0.460 41.676 42.059 0.128 0.000 0.894 198 L HN 0.081 nan 8.230 nan 0.000 0.432 199 S N -0.055 115.684 115.700 0.064 0.000 2.368 199 S HA -0.114 4.354 4.470 -0.003 0.000 0.225 199 S C 2.104 176.724 174.600 0.034 0.000 1.030 199 S CA 1.045 59.238 58.200 -0.012 0.000 0.999 199 S CB -0.685 62.447 63.200 -0.114 0.000 0.844 199 S HN 0.679 nan 8.310 nan 0.000 0.459 200 A N 1.484 124.334 122.820 0.051 0.000 1.933 200 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 200 A C 2.065 179.712 177.584 0.106 0.000 1.175 200 A CA 1.725 53.809 52.037 0.079 0.000 0.628 200 A CB -0.562 18.512 19.000 0.124 0.000 0.814 200 A HN 0.608 nan 8.150 nan 0.000 0.444 201 E N -1.411 118.892 120.200 0.171 0.000 2.106 201 E HA -0.178 4.170 4.350 -0.003 0.000 0.192 201 E C 1.777 178.514 176.600 0.228 0.000 0.984 201 E CA 1.173 57.711 56.400 0.230 0.000 0.806 201 E CB -0.243 29.647 29.700 0.317 0.000 0.750 201 E HN 0.598 nan 8.360 nan 0.000 0.458 202 F N 1.475 121.446 119.950 0.034 0.000 2.075 202 F HA -0.141 4.385 4.527 -0.002 0.000 0.297 202 F C 1.955 177.632 175.800 -0.206 0.000 1.113 202 F CA 1.363 59.150 58.000 -0.355 0.000 1.218 202 F CB -0.333 38.231 39.000 -0.727 0.000 0.984 202 F HN -0.023 nan 8.300 nan 0.000 0.472 203 L N 0.146 121.178 121.223 -0.319 0.000 2.042 203 L HA -0.231 4.107 4.340 -0.003 0.000 0.210 203 L C 2.437 179.236 176.870 -0.118 0.000 1.076 203 L CA 1.815 56.438 54.840 -0.362 0.000 0.749 203 L CB -0.795 41.160 42.059 -0.173 0.000 0.893 203 L HN 0.231 nan 8.230 nan 0.000 0.432 204 E N -0.329 119.850 120.200 -0.034 0.000 2.047 204 E HA -0.243 4.105 4.350 -0.003 0.000 0.191 204 E C 2.243 178.810 176.600 -0.055 0.000 0.987 204 E CA 1.117 57.540 56.400 0.038 0.000 0.799 204 E CB -0.038 29.686 29.700 0.040 0.000 0.752 204 E HN 0.560 nan 8.360 nan 0.000 0.449 205 Q N -0.463 119.206 119.800 -0.218 0.000 2.230 205 Q HA -0.103 4.235 4.340 -0.003 0.000 0.202 205 Q C 0.492 176.084 176.000 -0.679 0.000 0.963 205 Q CA 0.976 56.532 55.803 -0.412 0.000 0.866 205 Q CB 0.111 28.564 28.738 -0.475 0.000 0.931 205 Q HN 0.444 nan 8.270 nan 0.000 0.452 206 H N -1.915 116.955 119.070 -0.332 0.000 2.492 206 H HA 0.079 4.634 4.556 -0.003 0.000 0.264 206 H C 0.160 175.456 175.328 -0.053 0.000 1.150 206 H CA -0.431 55.464 56.048 -0.256 0.000 0.962 206 H CB 0.176 29.603 29.762 -0.559 0.000 1.766 206 H HN 0.164 nan 8.280 nan 0.000 0.589 207 Y N 2.025 122.340 120.300 0.025 0.000 2.040 207 Y HA -0.345 4.204 4.550 -0.003 0.000 0.275 207 Y C 1.523 177.645 175.900 0.371 0.000 1.171 207 Y CA 2.180 60.437 58.100 0.261 0.000 1.123 207 Y CB -0.017 38.561 38.460 0.197 0.000 0.963 207 Y HN 0.246 nan 8.280 nan 0.000 0.493 208 D N -0.342 120.348 120.400 0.483 0.000 2.104 208 D HA -0.213 4.426 4.640 -0.003 0.000 0.194 208 D C 2.328 178.756 176.300 0.214 0.000 0.994 208 D CA 1.788 56.004 54.000 0.359 0.000 0.830 208 D CB -0.513 40.432 40.800 0.242 0.000 0.959 208 D HN 0.379 nan 8.370 nan 0.000 0.452 209 R N -0.613 119.994 120.500 0.179 0.000 2.075 209 R HA -0.117 4.221 4.340 -0.003 0.000 0.232 209 R C 2.317 178.717 176.300 0.166 0.000 1.126 209 R CA 0.740 56.898 56.100 0.098 0.000 0.963 209 R CB -0.419 29.902 30.300 0.035 0.000 0.858 209 R HN 0.130 nan 8.270 nan 0.000 0.435 210 F N 0.300 120.345 119.950 0.158 0.000 2.075 210 F HA -0.155 4.370 4.527 -0.003 0.000 0.297 210 F C 1.499 177.255 175.800 -0.073 0.000 1.113 210 F CA 1.573 59.663 58.000 0.150 0.000 1.218 210 F CB -0.369 38.602 39.000 -0.048 0.000 0.984 210 F HN -0.049 nan 8.300 nan 0.000 0.472 211 F N -0.242 119.732 119.950 0.039 0.000 2.365 211 F HA -0.087 4.438 4.527 -0.003 0.000 0.300 211 F C 2.871 178.668 175.800 -0.005 0.000 1.090 211 F CA 1.268 59.251 58.000 -0.028 0.000 1.408 211 F CB -1.160 37.766 39.000 -0.124 0.000 1.060 211 F HN 0.065 nan 8.300 nan 0.000 0.534 212 S N -0.237 115.518 115.700 0.091 0.000 2.368 212 S HA -0.162 4.306 4.470 -0.003 0.000 0.225 212 S C 2.187 176.719 174.600 -0.113 0.000 1.030 212 S CA 1.347 59.561 58.200 0.024 0.000 0.999 212 S CB -0.141 63.056 63.200 -0.006 0.000 0.844 212 S HN 0.255 nan 8.310 nan 0.000 0.459 213 E N -0.115 119.883 120.200 -0.337 0.000 2.072 213 E HA -0.071 4.277 4.350 -0.003 0.000 0.190 213 E C 1.736 178.002 176.600 -0.556 0.000 0.982 213 E CA 0.905 56.885 56.400 -0.701 0.000 0.803 213 E CB -0.568 28.183 29.700 -1.581 0.000 0.755 213 E HN 0.729 nan 8.360 nan 0.000 0.453 214 Y N 2.015 122.022 120.300 -0.488 0.000 2.224 214 Y HA -0.180 4.368 4.550 -0.003 0.000 0.289 214 Y C 2.386 178.342 175.900 0.093 0.000 1.146 214 Y CA 1.585 59.638 58.100 -0.078 0.000 1.182 214 Y CB 0.182 38.510 38.460 -0.221 0.000 0.983 214 Y HN -0.005 nan 8.280 nan 0.000 0.524 215 E N 0.917 121.283 120.200 0.276 0.000 2.130 215 E HA -0.247 4.101 4.350 -0.003 0.000 0.196 215 E C 1.779 178.530 176.600 0.251 0.000 0.998 215 E CA 1.564 58.147 56.400 0.304 0.000 0.806 215 E CB -0.066 29.789 29.700 0.258 0.000 0.738 215 E HN 0.521 nan 8.360 nan 0.000 0.459 216 K N 0.037 120.507 120.400 0.115 0.000 2.148 216 K HA -0.036 4.282 4.320 -0.003 0.000 0.204 216 K C 2.369 179.028 176.600 0.099 0.000 1.050 216 K CA 0.762 57.111 56.287 0.103 0.000 0.942 216 K CB -0.071 32.420 32.500 -0.015 0.000 0.724 216 K HN 0.176 nan 8.250 nan 0.000 0.446 217 L N 0.854 122.083 121.223 0.010 0.000 2.141 217 L HA -0.139 4.200 4.340 -0.003 0.000 0.209 217 L C 1.912 178.778 176.870 -0.008 0.000 1.094 217 L CA 0.907 55.717 54.840 -0.049 0.000 0.763 217 L CB -0.386 41.527 42.059 -0.243 0.000 0.908 217 L HN 0.200 nan 8.230 nan 0.000 0.437 218 L N -0.982 120.264 121.223 0.037 0.000 2.622 218 L HA -0.141 4.197 4.340 -0.003 0.000 0.233 218 L C 0.914 177.668 176.870 -0.193 0.000 1.156 218 L CA 0.584 55.412 54.840 -0.020 0.000 0.866 218 L CB -0.557 41.526 42.059 0.040 0.000 0.980 218 L HN 0.356 nan 8.230 nan 0.000 0.448 219 H N -2.422 116.672 119.070 0.041 0.000 2.662 219 H HA 0.165 4.719 4.556 -0.003 0.000 0.268 219 H C 0.793 176.134 175.328 0.022 0.000 1.152 219 H CA -0.236 55.833 56.048 0.035 0.000 1.072 219 H CB 0.677 30.458 29.762 0.032 0.000 1.660 219 H HN 0.011 nan 8.280 nan 0.000 0.584 220 S N 0.856 116.607 115.700 0.084 0.000 2.560 220 S HA -0.047 4.421 4.470 -0.003 0.000 0.284 220 S C 1.386 176.014 174.600 0.047 0.000 1.327 220 S CA -0.294 57.934 58.200 0.047 0.000 1.055 220 S CB 0.708 63.902 63.200 -0.010 0.000 0.868 220 S HN 0.381 nan 8.310 nan 0.000 0.506 221 E N 2.219 122.453 120.200 0.056 0.000 2.285 221 E HA -0.040 4.308 4.350 -0.003 0.000 0.194 221 E C 0.334 176.959 176.600 0.043 0.000 0.997 221 E CA 0.213 56.655 56.400 0.070 0.000 0.845 221 E CB -0.267 29.489 29.700 0.093 0.000 0.782 221 E HN 0.617 nan 8.360 nan 0.000 0.491 222 N N 1.458 120.137 118.700 -0.034 0.000 2.421 222 N HA -0.081 4.658 4.740 -0.003 0.000 0.260 222 N C 0.870 176.230 175.510 -0.250 0.000 1.173 222 N CA -0.098 52.801 53.050 -0.252 0.000 0.960 222 N CB 0.078 38.347 38.487 -0.362 0.000 1.273 222 N HN 0.082 nan 8.380 nan 0.000 0.497 223 Y N 2.945 123.131 120.300 -0.190 0.000 2.181 223 Y HA -0.237 4.312 4.550 -0.003 0.000 0.284 223 Y C 1.450 177.250 175.900 -0.166 0.000 1.179 223 Y CA 1.221 59.239 58.100 -0.137 0.000 1.179 223 Y CB -0.630 37.766 38.460 -0.107 0.000 0.973 223 Y HN 0.209 nan 8.280 nan 0.000 0.519 224 V N 0.588 119.852 119.914 -1.083 0.000 2.307 224 V HA -0.284 3.834 4.120 -0.003 0.000 0.245 224 V C 2.435 178.215 176.094 -0.525 0.000 1.045 224 V CA 2.503 64.288 62.300 -0.858 0.000 1.024 224 V CB -1.056 30.201 31.823 -0.944 0.000 0.651 224 V HN 0.593 nan 8.190 nan 0.000 0.449 225 T N -0.607 113.664 114.554 -0.471 0.000 2.788 225 T HA -0.238 4.110 4.350 -0.003 0.000 0.268 225 T C 1.956 176.490 174.700 -0.277 0.000 1.044 225 T CA 1.881 63.745 62.100 -0.394 0.000 1.139 225 T CB -0.175 68.555 68.868 -0.231 0.000 0.867 225 T HN 0.449 nan 8.240 nan 0.000 0.454 226 K N 0.813 121.107 120.400 -0.177 0.000 2.026 226 K HA -0.080 4.238 4.320 -0.003 0.000 0.208 226 K C 2.526 179.101 176.600 -0.042 0.000 1.048 226 K CA 1.157 57.400 56.287 -0.073 0.000 0.929 226 K CB -0.089 32.397 32.500 -0.023 0.000 0.713 226 K HN 0.128 nan 8.250 nan 0.000 0.439 227 R N 0.062 120.529 120.500 -0.056 0.000 2.066 227 R HA -0.127 4.211 4.340 -0.003 0.000 0.232 227 R C 2.296 178.576 176.300 -0.033 0.000 1.131 227 R CA 1.501 57.601 56.100 -0.001 0.000 0.955 227 R CB -0.019 30.299 30.300 0.030 0.000 0.851 227 R HN 0.240 nan 8.270 nan 0.000 0.432 228 Q N 0.065 119.747 119.800 -0.197 0.000 2.124 228 Q HA -0.061 4.277 4.340 -0.003 0.000 0.202 228 Q C 2.148 178.128 176.000 -0.032 0.000 0.977 228 Q CA 1.623 57.256 55.803 -0.285 0.000 0.850 228 Q CB -0.167 28.048 28.738 -0.872 0.000 0.901 228 Q HN 0.272 nan 8.270 nan 0.000 0.429 229 S N 0.888 116.587 115.700 -0.002 0.000 2.368 229 S HA -0.100 4.368 4.470 -0.003 0.000 0.224 229 S C 1.847 176.684 174.600 0.395 0.000 1.029 229 S CA 0.637 59.031 58.200 0.323 0.000 0.988 229 S CB -0.189 63.069 63.200 0.097 0.000 0.838 229 S HN 0.196 nan 8.310 nan 0.000 0.462 230 L N 2.038 123.405 121.223 0.241 0.000 2.093 230 L HA 0.032 4.371 4.340 -0.003 0.000 0.208 230 L C 2.170 179.182 176.870 0.237 0.000 1.085 230 L CA 1.724 56.712 54.840 0.246 0.000 0.755 230 L CB -0.506 41.658 42.059 0.175 0.000 0.904 230 L HN 0.162 nan 8.230 nan 0.000 0.435 231 K N -1.012 119.513 120.400 0.208 0.000 2.057 231 K HA -0.200 4.118 4.320 -0.003 0.000 0.206 231 K C 2.098 178.818 176.600 0.200 0.000 1.050 231 K CA 1.587 57.989 56.287 0.191 0.000 0.935 231 K CB -0.247 32.346 32.500 0.155 0.000 0.715 231 K HN 0.261 nan 8.250 nan 0.000 0.439 232 L N 1.364 122.755 121.223 0.281 0.000 2.093 232 L HA -0.092 4.247 4.340 -0.003 0.000 0.208 232 L C 2.006 178.989 176.870 0.188 0.000 1.085 232 L CA 1.273 56.276 54.840 0.271 0.000 0.755 232 L CB -0.637 41.682 42.059 0.434 0.000 0.904 232 L HN 0.264 nan 8.230 nan 0.000 0.435 233 L N 0.059 121.423 121.223 0.235 0.000 2.012 233 L HA -0.050 4.288 4.340 -0.003 0.000 0.210 233 L C 2.357 179.237 176.870 0.017 0.000 1.073 233 L CA 2.212 57.087 54.840 0.059 0.000 0.748 233 L CB -1.491 40.642 42.059 0.123 0.000 0.891 233 L HN 0.309 nan 8.230 nan 0.000 0.431 234 G N -1.165 107.684 108.800 0.082 0.000 2.446 234 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.217 234 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.217 234 G C 1.418 176.335 174.900 0.027 0.000 1.168 234 G CA 0.918 46.057 45.100 0.065 0.000 0.771 234 G HN 0.576 nan 8.290 nan 0.000 0.551 235 E N 0.103 120.326 120.200 0.038 0.000 2.077 235 E HA -0.037 4.311 4.350 -0.003 0.000 0.193 235 E C 2.609 179.211 176.600 0.003 0.000 0.989 235 E CA 0.545 56.956 56.400 0.019 0.000 0.800 235 E CB -0.216 29.503 29.700 0.033 0.000 0.746 235 E HN 0.386 nan 8.360 nan 0.000 0.452 236 L N 0.715 121.934 121.223 -0.007 0.000 2.017 236 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 236 L C 2.500 179.359 176.870 -0.019 0.000 1.073 236 L CA 1.026 55.852 54.840 -0.024 0.000 0.745 236 L CB -0.438 41.594 42.059 -0.045 0.000 0.894 236 L HN 0.180 nan 8.230 nan 0.000 0.432 237 L N -0.602 120.592 121.223 -0.049 0.000 2.131 237 L HA -0.202 4.137 4.340 -0.003 0.000 0.210 237 L C 2.300 179.150 176.870 -0.033 0.000 1.092 237 L CA 0.964 55.760 54.840 -0.073 0.000 0.759 237 L CB -0.335 41.646 42.059 -0.129 0.000 0.903 237 L HN 0.306 nan 8.230 nan 0.000 0.435 238 L N -1.201 120.016 121.223 -0.010 0.000 2.492 238 L HA 0.013 4.351 4.340 -0.003 0.000 0.223 238 L C 0.962 177.853 176.870 0.034 0.000 1.132 238 L CA 0.052 54.897 54.840 0.008 0.000 0.850 238 L CB -0.245 41.814 42.059 -0.000 0.000 0.966 238 L HN 0.232 nan 8.230 nan 0.000 0.454 239 D N 1.309 121.736 120.400 0.046 0.000 2.390 239 D HA -0.025 4.614 4.640 -0.003 0.000 0.249 239 D C 1.257 177.622 176.300 0.108 0.000 1.144 239 D CA -0.218 53.833 54.000 0.086 0.000 0.880 239 D CB 1.213 42.076 40.800 0.105 0.000 1.182 239 D HN 0.221 nan 8.370 nan 0.000 0.451 240 R N 3.419 123.963 120.500 0.073 0.000 2.139 240 R HA -0.217 4.122 4.340 -0.003 0.000 0.243 240 R C 1.146 177.450 176.300 0.007 0.000 1.145 240 R CA 1.476 57.580 56.100 0.008 0.000 0.976 240 R CB -0.667 29.562 30.300 -0.119 0.000 0.866 240 R HN 0.543 nan 8.270 nan 0.000 0.449 241 H N 0.485 119.587 119.070 0.054 0.000 2.491 241 H HA 0.057 4.612 4.556 -0.003 0.000 0.290 241 H C 0.822 176.196 175.328 0.078 0.000 1.050 241 H CA 1.242 57.324 56.048 0.058 0.000 1.309 241 H CB 0.013 29.796 29.762 0.036 0.000 1.392 241 H HN 0.339 nan 8.280 nan 0.000 0.554 242 N N 0.030 118.843 118.700 0.188 0.000 2.276 242 N HA -0.028 4.710 4.740 -0.003 0.000 0.212 242 N C 0.902 176.473 175.510 0.101 0.000 1.127 242 N CA -0.059 53.068 53.050 0.127 0.000 0.834 242 N CB -0.190 38.345 38.487 0.080 0.000 1.014 242 N HN 0.248 nan 8.380 nan 0.000 0.491 243 F N 2.084 122.041 119.950 0.012 0.000 2.087 243 F HA -0.276 4.249 4.527 -0.003 0.000 0.299 243 F C 2.011 177.802 175.800 -0.015 0.000 1.100 243 F CA 1.562 59.553 58.000 -0.014 0.000 1.226 243 F CB -0.370 38.612 39.000 -0.030 0.000 0.983 243 F HN 0.007 nan 8.300 nan 0.000 0.479 244 T N 1.063 115.631 114.554 0.024 0.000 2.777 244 T HA -0.076 4.272 4.350 -0.003 0.000 0.266 244 T C 1.129 175.751 174.700 -0.129 0.000 1.040 244 T CA 1.069 63.129 62.100 -0.067 0.000 1.141 244 T CB -0.416 68.476 68.868 0.039 0.000 0.868 244 T HN 0.004 nan 8.240 nan 0.000 0.444 248 K N 0.364 120.590 120.400 -0.290 0.000 2.062 248 K HA 0.049 4.367 4.320 -0.003 0.000 0.205 248 K C 2.008 178.460 176.600 -0.245 0.000 1.051 248 K CA 1.134 57.229 56.287 -0.319 0.000 0.941 248 K CB -0.106 32.073 32.500 -0.536 0.000 0.719 248 K HN 0.338 nan 8.250 nan 0.000 0.440 249 Y N 1.892 122.033 120.300 -0.266 0.000 2.181 249 Y HA -0.157 4.391 4.550 -0.003 0.000 0.288 249 Y C 1.650 177.377 175.900 -0.290 0.000 1.146 249 Y CA 1.771 59.735 58.100 -0.227 0.000 1.164 249 Y CB -0.016 38.246 38.460 -0.330 0.000 0.982 249 Y HN 0.143 nan 8.280 nan 0.000 0.515 250 I N -0.989 119.332 120.570 -0.416 0.000 3.680 250 I HA 0.074 4.242 4.170 -0.003 0.000 0.306 250 I C 1.434 177.362 176.117 -0.315 0.000 1.260 250 I CA 1.112 61.892 61.300 -0.867 0.000 1.201 250 I CB -0.542 36.818 38.000 -1.068 0.000 1.009 250 I HN 0.275 nan 8.210 nan 0.000 0.467 251 S N -0.153 115.428 115.700 -0.199 0.000 2.524 251 S HA 0.233 4.701 4.470 -0.003 0.000 0.215 251 S C 0.653 175.220 174.600 -0.054 0.000 0.986 251 S CA -0.467 57.668 58.200 -0.108 0.000 0.911 251 S CB 0.043 63.159 63.200 -0.140 0.000 0.805 251 S HN 0.283 nan 8.310 nan 0.000 0.501 252 K N 2.367 122.732 120.400 -0.058 0.000 2.248 252 K HA 0.335 4.653 4.320 -0.003 0.000 0.281 252 K C -2.365 174.239 176.600 0.006 0.000 1.054 252 K CA -2.273 53.984 56.287 -0.049 0.000 0.903 252 K CB 1.165 33.598 32.500 -0.112 0.000 1.077 252 K HN -0.021 nan 8.250 nan 0.000 0.474 253 P HA -0.192 nan 4.420 nan 0.000 0.216 253 P C 0.947 178.224 177.300 -0.038 0.000 1.153 253 P CA 1.260 64.351 63.100 -0.014 0.000 0.858 253 P CB 0.404 32.095 31.700 -0.016 0.000 0.789 254 E N -0.832 119.349 120.200 -0.032 0.000 2.153 254 E HA -0.150 4.198 4.350 -0.003 0.000 0.194 254 E C 1.681 178.257 176.600 -0.039 0.000 0.988 254 E CA 0.922 57.307 56.400 -0.025 0.000 0.811 254 E CB -0.795 28.903 29.700 -0.004 0.000 0.746 254 E HN 0.327 nan 8.360 nan 0.000 0.466 255 N N 0.713 119.368 118.700 -0.076 0.000 2.171 255 N HA -0.117 4.621 4.740 -0.003 0.000 0.184 255 N C 1.907 177.292 175.510 -0.207 0.000 1.021 255 N CA 0.414 53.409 53.050 -0.091 0.000 0.854 255 N CB -0.442 37.846 38.487 -0.331 0.000 0.994 255 N HN 0.118 nan 8.380 nan 0.000 0.426 256 L N 2.094 123.088 121.223 -0.382 0.000 2.046 256 L HA -0.108 4.230 4.340 -0.003 0.000 0.208 256 L C 2.188 178.860 176.870 -0.330 0.000 1.077 256 L CA 1.783 56.182 54.840 -0.734 0.000 0.747 256 L CB -0.735 41.052 42.059 -0.453 0.000 0.896 256 L HN 0.089 nan 8.230 nan 0.000 0.432 257 K N -0.567 119.728 120.400 -0.176 0.000 2.009 257 K HA -0.192 4.126 4.320 -0.003 0.000 0.210 257 K C 1.241 177.789 176.600 -0.086 0.000 1.049 257 K CA 1.187 57.411 56.287 -0.105 0.000 0.929 257 K CB -0.448 32.018 32.500 -0.056 0.000 0.714 257 K HN 0.256 nan 8.250 nan 0.000 0.440 262 L N 1.735 122.928 121.223 -0.050 0.000 2.376 262 L HA 0.090 4.428 4.340 -0.003 0.000 0.219 262 L C 1.792 178.683 176.870 0.034 0.000 1.133 262 L CA 0.796 55.638 54.840 0.003 0.000 0.816 262 L CB -0.188 41.886 42.059 0.025 0.000 0.933 262 L HN 0.228 nan 8.230 nan 0.000 0.449 263 L N -0.496 120.697 121.223 -0.050 0.000 2.265 263 L HA -0.154 4.184 4.340 -0.003 0.000 0.215 263 L C 1.922 178.893 176.870 0.167 0.000 1.117 263 L CA 1.084 55.917 54.840 -0.011 0.000 0.782 263 L CB -0.267 41.558 42.059 -0.391 0.000 0.914 263 L HN 0.239 nan 8.230 nan 0.000 0.441 264 R N -0.650 119.886 120.500 0.059 0.000 2.507 264 R HA 0.098 4.436 4.340 -0.003 0.000 0.298 264 R C -0.104 176.257 176.300 0.102 0.000 0.999 264 R CA -0.291 55.882 56.100 0.122 0.000 1.082 264 R CB 0.038 30.364 30.300 0.043 0.000 1.246 264 R HN 0.171 nan 8.270 nan 0.000 0.553 265 D N 1.363 121.822 120.400 0.099 0.000 2.400 265 D HA -0.071 4.567 4.640 -0.003 0.000 0.238 265 D C 1.121 177.467 176.300 0.076 0.000 1.157 265 D CA 0.166 54.212 54.000 0.076 0.000 0.889 265 D CB 1.034 41.879 40.800 0.075 0.000 1.199 265 D HN -0.059 nan 8.370 nan 0.000 0.436 266 K N 0.554 120.985 120.400 0.051 0.000 2.280 266 K HA -0.036 4.282 4.320 -0.003 0.000 0.202 266 K C 0.528 177.142 176.600 0.024 0.000 1.047 266 K CA 0.430 56.738 56.287 0.035 0.000 0.942 266 K CB -0.181 32.330 32.500 0.019 0.000 0.739 266 K HN 0.088 nan 8.250 nan 0.000 0.457 267 S N 0.628 116.347 115.700 0.032 0.000 2.475 267 S HA 0.230 4.698 4.470 -0.003 0.000 0.281 267 S C 0.900 175.527 174.600 0.044 0.000 1.198 267 S CA -0.916 57.296 58.200 0.020 0.000 1.063 267 S CB 0.995 64.209 63.200 0.023 0.000 0.972 267 S HN 0.432 nan 8.310 nan 0.000 0.486 268 R N 4.146 124.650 120.500 0.006 0.000 2.096 268 R HA -0.105 4.233 4.340 -0.003 0.000 0.235 268 R C 1.187 177.506 176.300 0.030 0.000 1.127 268 R CA 1.813 57.906 56.100 -0.013 0.000 0.968 268 R CB -0.302 29.942 30.300 -0.094 0.000 0.861 268 R HN 0.666 nan 8.270 nan 0.000 0.440 269 N N 0.817 119.540 118.700 0.039 0.000 2.142 269 N HA -0.138 4.600 4.740 -0.003 0.000 0.186 269 N C 1.793 177.406 175.510 0.171 0.000 1.023 269 N CA 1.056 54.170 53.050 0.106 0.000 0.852 269 N CB -0.191 38.347 38.487 0.086 0.000 0.998 269 N HN 0.206 nan 8.380 nan 0.000 0.424 270 I N 2.112 122.762 120.570 0.134 0.000 2.163 270 I HA -0.239 3.929 4.170 -0.003 0.000 0.243 270 I C 2.198 178.426 176.117 0.185 0.000 1.085 270 I CA 1.240 62.623 61.300 0.139 0.000 1.347 270 I CB -1.149 36.913 38.000 0.103 0.000 1.044 270 I HN 0.242 nan 8.210 nan 0.000 0.408 271 Q N -0.434 119.501 119.800 0.225 0.000 2.061 271 Q HA -0.253 4.085 4.340 -0.003 0.000 0.204 271 Q C 2.281 178.568 176.000 0.478 0.000 0.984 271 Q CA 1.711 57.730 55.803 0.360 0.000 0.846 271 Q CB -0.416 28.609 28.738 0.479 0.000 0.902 271 Q HN 0.362 nan 8.270 nan 0.000 0.421 272 F N 1.947 122.002 119.950 0.175 0.000 2.134 272 F HA -0.169 4.356 4.527 -0.003 0.000 0.299 272 F C 2.069 177.838 175.800 -0.052 0.000 1.097 272 F CA 1.303 59.321 58.000 0.031 0.000 1.264 272 F CB 0.046 38.942 39.000 -0.173 0.000 1.001 272 F HN -0.012 nan 8.300 nan 0.000 0.479 273 E N 0.212 120.449 120.200 0.062 0.000 2.106 273 E HA -0.123 4.225 4.350 -0.003 0.000 0.192 273 E C 2.417 179.080 176.600 0.105 0.000 0.984 273 E CA 1.054 57.501 56.400 0.077 0.000 0.806 273 E CB -0.796 29.013 29.700 0.182 0.000 0.750 273 E HN 0.441 nan 8.360 nan 0.000 0.458 274 A N 0.906 123.813 122.820 0.146 0.000 1.933 274 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 274 A C 2.057 179.754 177.584 0.188 0.000 1.175 274 A CA 1.073 53.208 52.037 0.163 0.000 0.628 274 A CB -0.821 18.258 19.000 0.130 0.000 0.814 274 A HN 0.288 nan 8.150 nan 0.000 0.444 275 F N 0.607 120.566 119.950 0.016 0.000 2.126 275 F HA -0.261 4.264 4.527 -0.003 0.000 0.299 275 F C 2.388 178.277 175.800 0.148 0.000 1.096 275 F CA 2.255 60.293 58.000 0.064 0.000 1.255 275 F CB -0.263 38.818 39.000 0.136 0.000 0.997 275 F HN 0.376 nan 8.300 nan 0.000 0.479 276 H N -0.545 118.625 119.070 0.167 0.000 2.387 276 H HA -0.096 4.458 4.556 -0.003 0.000 0.299 276 H C 2.566 177.922 175.328 0.047 0.000 1.090 276 H CA 1.810 57.887 56.048 0.048 0.000 1.332 276 H CB -0.894 28.883 29.762 0.025 0.000 1.386 276 H HN 0.274 nan 8.280 nan 0.000 0.516 277 V N 0.921 120.981 119.914 0.243 0.000 2.346 277 V HA -0.191 3.928 4.120 -0.003 0.000 0.244 277 V C 2.320 178.615 176.094 0.335 0.000 1.037 277 V CA 1.340 63.799 62.300 0.265 0.000 1.029 277 V CB -0.830 31.179 31.823 0.310 0.000 0.663 277 V HN 0.185 nan 8.190 nan 0.000 0.454 278 F N 1.787 121.806 119.950 0.115 0.000 2.087 278 F HA -0.320 4.205 4.527 -0.003 0.000 0.299 278 F C 2.514 178.342 175.800 0.046 0.000 1.100 278 F CA 2.535 60.554 58.000 0.032 0.000 1.226 278 F CB -0.406 38.508 39.000 -0.143 0.000 0.983 278 F HN 0.058 nan 8.300 nan 0.000 0.479 279 K N 0.020 120.319 120.400 -0.168 0.000 2.113 279 K HA -0.193 4.125 4.320 -0.003 0.000 0.208 279 K C 1.924 178.460 176.600 -0.107 0.000 1.047 279 K CA 1.992 58.152 56.287 -0.212 0.000 0.928 279 K CB -0.430 31.980 32.500 -0.150 0.000 0.716 279 K HN 0.290 nan 8.250 nan 0.000 0.446 280 V N 0.842 120.741 119.914 -0.024 0.000 2.343 280 V HA -0.230 3.888 4.120 -0.003 0.000 0.247 280 V C 2.059 178.088 176.094 -0.108 0.000 1.051 280 V CA 1.844 64.115 62.300 -0.048 0.000 1.036 280 V CB -0.619 31.169 31.823 -0.059 0.000 0.654 280 V HN 0.248 nan 8.190 nan 0.000 0.451 281 F N -0.037 119.798 119.950 -0.192 0.000 2.126 281 F HA -0.169 4.356 4.527 -0.003 0.000 0.299 281 F C 2.279 177.922 175.800 -0.262 0.000 1.096 281 F CA 1.745 59.618 58.000 -0.212 0.000 1.255 281 F CB -0.758 38.092 39.000 -0.251 0.000 0.997 281 F HN -0.038 nan 8.300 nan 0.000 0.479 282 V N -0.548 119.242 119.914 -0.206 0.000 2.488 282 V HA -0.185 3.933 4.120 -0.003 0.000 0.246 282 V C 2.483 178.522 176.094 -0.091 0.000 1.046 282 V CA 1.480 63.645 62.300 -0.225 0.000 1.053 282 V CB -1.297 30.292 31.823 -0.391 0.000 0.679 282 V HN 0.331 nan 8.190 nan 0.000 0.458 283 A N 0.553 123.366 122.820 -0.012 0.000 2.067 283 A HA -0.142 4.176 4.320 -0.003 0.000 0.219 283 A C 1.396 179.007 177.584 0.046 0.000 1.158 283 A CA 0.907 53.007 52.037 0.104 0.000 0.661 283 A CB -0.818 18.278 19.000 0.161 0.000 0.801 283 A HN 0.575 nan 8.150 nan 0.000 0.452 284 N N 1.068 119.760 118.700 -0.014 0.000 2.386 284 N HA 0.008 4.746 4.740 -0.003 0.000 0.273 284 N C -1.302 174.205 175.510 -0.004 0.000 1.331 284 N CA -1.216 51.820 53.050 -0.023 0.000 0.891 284 N CB 0.809 39.248 38.487 -0.081 0.000 1.139 284 N HN 0.179 nan 8.380 nan 0.000 0.487 285 P HA -0.045 nan 4.420 nan 0.000 0.229 285 P C -0.854 176.449 177.300 0.006 0.000 1.160 285 P CA 0.878 63.988 63.100 0.017 0.000 0.777 285 P CB 0.207 31.925 31.700 0.031 0.000 0.814 286 N N 0.361 119.063 118.700 0.002 0.000 3.012 286 N HA 0.168 4.906 4.740 -0.003 0.000 0.270 286 N C -0.530 174.966 175.510 -0.023 0.000 1.469 286 N CA -0.449 52.597 53.050 -0.006 0.000 0.928 286 N CB 0.634 39.124 38.487 0.005 0.000 1.219 286 N HN 0.011 nan 8.380 nan 0.000 0.492 287 K N 0.513 120.900 120.400 -0.022 0.000 2.237 287 K HA 0.197 4.516 4.320 -0.003 0.000 0.270 287 K C 0.736 177.322 176.600 -0.023 0.000 1.015 287 K CA -0.438 55.834 56.287 -0.026 0.000 0.949 287 K CB 0.566 33.057 32.500 -0.015 0.000 0.976 287 K HN 0.318 nan 8.250 nan 0.000 0.472 288 T N -1.569 112.969 114.554 -0.026 0.000 2.868 288 T HA -0.021 4.328 4.350 -0.003 0.000 0.292 288 T C 1.224 175.916 174.700 -0.015 0.000 1.028 288 T CA -0.520 61.565 62.100 -0.025 0.000 1.059 288 T CB 1.355 70.204 68.868 -0.032 0.000 0.991 288 T HN 0.664 nan 8.240 nan 0.000 0.531 289 Q N 0.815 120.606 119.800 -0.015 0.000 2.124 289 Q HA -0.057 4.281 4.340 -0.003 0.000 0.202 289 Q C -0.744 175.251 176.000 -0.008 0.000 0.977 289 Q CA 1.391 57.188 55.803 -0.011 0.000 0.850 289 Q CB -1.160 27.571 28.738 -0.011 0.000 0.901 289 Q HN 0.610 nan 8.270 nan 0.000 0.429 290 P HA -0.162 nan 4.420 nan 0.000 0.218 290 P C 0.933 178.232 177.300 -0.001 0.000 1.149 290 P CA 0.991 64.087 63.100 -0.007 0.000 0.817 290 P CB 0.026 31.720 31.700 -0.011 0.000 0.785 291 I N -1.297 119.278 120.570 0.008 0.000 2.235 291 I HA -0.128 4.040 4.170 -0.003 0.000 0.241 291 I C 2.198 178.323 176.117 0.014 0.000 1.085 291 I CA 1.096 62.412 61.300 0.027 0.000 1.378 291 I CB -1.544 36.489 38.000 0.054 0.000 1.076 291 I HN -0.031 nan 8.210 nan 0.000 0.415 292 L N 1.357 122.583 121.223 0.005 0.000 2.042 292 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 292 L C 1.979 178.848 176.870 -0.001 0.000 1.076 292 L CA 1.997 56.836 54.840 -0.000 0.000 0.749 292 L CB -0.840 41.216 42.059 -0.005 0.000 0.893 292 L HN 0.176 nan 8.230 nan 0.000 0.432 293 D N -0.463 119.935 120.400 -0.002 0.000 2.144 293 D HA -0.154 4.485 4.640 -0.003 0.000 0.200 293 D C 2.346 178.643 176.300 -0.004 0.000 0.978 293 D CA 1.574 55.571 54.000 -0.004 0.000 0.833 293 D CB -0.069 40.728 40.800 -0.006 0.000 0.961 293 D HN 0.446 nan 8.370 nan 0.000 0.470 294 I N 0.427 120.994 120.570 -0.005 0.000 2.252 294 I HA -0.213 3.955 4.170 -0.003 0.000 0.245 294 I C 2.294 178.410 176.117 -0.001 0.000 1.102 294 I CA 0.617 61.911 61.300 -0.009 0.000 1.385 294 I CB -0.041 37.949 38.000 -0.017 0.000 1.064 294 I HN -0.025 nan 8.210 nan 0.000 0.414 295 L N -0.003 121.225 121.223 0.009 0.000 2.093 295 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 295 L C 2.461 179.340 176.870 0.015 0.000 1.085 295 L CA 1.223 56.076 54.840 0.023 0.000 0.755 295 L CB -0.480 41.590 42.059 0.019 0.000 0.904 295 L HN 0.267 nan 8.230 nan 0.000 0.435 296 L N -0.260 120.967 121.223 0.006 0.000 2.109 296 L HA -0.193 4.146 4.340 -0.003 0.000 0.207 296 L C 2.624 179.495 176.870 0.002 0.000 1.086 296 L CA 1.143 55.986 54.840 0.004 0.000 0.760 296 L CB -0.418 41.641 42.059 0.000 0.000 0.910 296 L HN 0.211 nan 8.230 nan 0.000 0.437 297 K N 0.137 120.536 120.400 -0.001 0.000 2.209 297 K HA -0.120 4.198 4.320 -0.003 0.000 0.204 297 K C 0.982 177.579 176.600 -0.006 0.000 1.048 297 K CA 1.093 57.377 56.287 -0.005 0.000 0.940 297 K CB 0.153 32.647 32.500 -0.009 0.000 0.729 297 K HN 0.353 nan 8.250 nan 0.000 0.451 298 N N 0.236 118.934 118.700 -0.005 0.000 2.282 298 N HA -0.040 4.698 4.740 -0.003 0.000 0.240 298 N C 0.651 176.166 175.510 0.008 0.000 1.182 298 N CA -0.043 53.002 53.050 -0.009 0.000 0.874 298 N CB 0.884 39.352 38.487 -0.031 0.000 1.126 298 N HN 0.305 nan 8.380 nan 0.000 0.516 299 Q N 1.538 121.347 119.800 0.015 0.000 2.014 299 Q HA -0.156 4.182 4.340 -0.003 0.000 0.207 299 Q C 1.930 177.949 176.000 0.032 0.000 0.993 299 Q CA 2.194 58.012 55.803 0.025 0.000 0.850 299 Q CB 0.037 28.786 28.738 0.017 0.000 0.916 299 Q HN 0.338 nan 8.270 nan 0.000 0.417 300 A N 0.760 123.596 122.820 0.026 0.000 1.902 300 A HA -0.202 4.117 4.320 -0.003 0.000 0.217 300 A C 1.998 179.610 177.584 0.045 0.000 1.181 300 A CA 1.726 53.782 52.037 0.033 0.000 0.623 300 A CB -0.445 18.570 19.000 0.025 0.000 0.818 300 A HN 0.372 nan 8.150 nan 0.000 0.443 301 K N -0.546 119.877 120.400 0.038 0.000 2.057 301 K HA -0.054 4.264 4.320 -0.003 0.000 0.207 301 K C 1.895 178.546 176.600 0.084 0.000 1.049 301 K CA 1.369 57.686 56.287 0.050 0.000 0.931 301 K CB -0.369 32.139 32.500 0.013 0.000 0.714 301 K HN 0.462 nan 8.250 nan 0.000 0.440 302 L N 0.759 122.015 121.223 0.055 0.000 2.056 302 L HA -0.184 4.154 4.340 -0.003 0.000 0.207 302 L C 2.326 179.286 176.870 0.150 0.000 1.078 302 L CA 1.064 55.953 54.840 0.081 0.000 0.749 302 L CB -0.324 41.779 42.059 0.073 0.000 0.901 302 L HN 0.171 nan 8.230 nan 0.000 0.433 303 I N -0.289 120.345 120.570 0.107 0.000 2.163 303 I HA -0.315 3.853 4.170 -0.003 0.000 0.243 303 I C 2.603 178.783 176.117 0.105 0.000 1.085 303 I CA 1.386 62.744 61.300 0.097 0.000 1.347 303 I CB -0.181 37.857 38.000 0.062 0.000 1.044 303 I HN 0.267 nan 8.210 nan 0.000 0.408 304 E N 1.001 121.263 120.200 0.103 0.000 2.047 304 E HA -0.263 4.085 4.350 -0.003 0.000 0.191 304 E C 2.039 178.707 176.600 0.114 0.000 0.987 304 E CA 1.435 57.890 56.400 0.092 0.000 0.799 304 E CB -0.397 29.353 29.700 0.083 0.000 0.752 304 E HN 0.391 nan 8.360 nan 0.000 0.449 305 F N 0.636 120.599 119.950 0.022 0.000 2.095 305 F HA -0.152 4.373 4.527 -0.003 0.000 0.298 305 F C 1.789 177.629 175.800 0.066 0.000 1.104 305 F CA 1.621 59.637 58.000 0.027 0.000 1.232 305 F CB -0.224 38.756 39.000 -0.034 0.000 0.987 305 F HN 0.049 nan 8.300 nan 0.000 0.475 306 L N -0.588 120.769 121.223 0.222 0.000 2.141 306 L HA -0.187 4.151 4.340 -0.003 0.000 0.209 306 L C 2.362 179.278 176.870 0.076 0.000 1.094 306 L CA 1.212 56.158 54.840 0.177 0.000 0.763 306 L CB -0.834 41.382 42.059 0.262 0.000 0.908 306 L HN 0.045 nan 8.230 nan 0.000 0.437 307 S N -0.489 115.241 115.700 0.049 0.000 2.507 307 S HA -0.094 4.375 4.470 -0.003 0.000 0.235 307 S C 1.610 176.197 174.600 -0.023 0.000 0.988 307 S CA 1.082 59.293 58.200 0.017 0.000 0.944 307 S CB -0.031 63.183 63.200 0.024 0.000 0.762 307 S HN 0.409 nan 8.310 nan 0.000 0.526 308 K N -0.392 119.970 120.400 -0.063 0.000 2.440 308 K HA 0.218 4.536 4.320 -0.003 0.000 0.207 308 K C -0.307 176.219 176.600 -0.123 0.000 1.112 308 K CA -0.373 55.858 56.287 -0.094 0.000 1.036 308 K CB 0.356 32.796 32.500 -0.101 0.000 0.935 308 K HN 0.192 nan 8.250 nan 0.000 0.564 309 F N 4.120 123.861 119.950 -0.349 0.000 2.546 309 F HA -0.086 4.439 4.527 -0.003 0.000 0.388 309 F C 0.371 176.127 175.800 -0.074 0.000 1.051 309 F CA 0.705 58.506 58.000 -0.333 0.000 1.130 309 F CB -0.309 38.527 39.000 -0.274 0.000 1.044 309 F HN 0.175 nan 8.300 nan 0.000 0.553 310 Q N 3.256 122.758 119.800 -0.498 0.000 2.395 310 Q HA -0.345 3.993 4.340 -0.003 0.000 0.326 310 Q C 0.917 176.847 176.000 -0.116 0.000 1.302 310 Q CA 0.794 56.359 55.803 -0.396 0.000 0.949 310 Q CB -1.341 26.986 28.738 -0.685 0.000 1.204 310 Q HN 0.834 nan 8.270 nan 0.000 0.444 311 N N -0.003 118.634 118.700 -0.105 0.000 2.519 311 N HA -0.171 4.567 4.740 -0.003 0.000 0.186 311 N C 0.790 176.273 175.510 -0.044 0.000 1.062 311 N CA 1.696 54.709 53.050 -0.061 0.000 0.910 311 N CB -0.089 38.358 38.487 -0.066 0.000 0.958 311 N HN 0.523 nan 8.380 nan 0.000 0.445 312 D N -0.107 120.249 120.400 -0.073 0.000 2.183 312 D HA -0.131 4.507 4.640 -0.003 0.000 0.203 312 D C 1.071 177.329 176.300 -0.070 0.000 0.969 312 D CA 0.543 54.499 54.000 -0.073 0.000 0.842 312 D CB -0.289 40.453 40.800 -0.096 0.000 0.957 312 D HN 0.320 nan 8.370 nan 0.000 0.484 316 D N 1.720 122.193 120.400 0.122 0.000 2.262 316 D HA -0.073 4.565 4.640 -0.003 0.000 0.212 316 D C 1.057 177.463 176.300 0.178 0.000 0.964 316 D CA 1.207 55.305 54.000 0.163 0.000 0.875 316 D CB 0.572 41.536 40.800 0.273 0.000 0.996 316 D HN 0.552 nan 8.370 nan 0.000 0.497 317 E N 0.114 120.421 120.200 0.177 0.000 4.795 317 E HA -0.334 4.014 4.350 -0.003 0.000 0.162 317 E C 1.236 177.931 176.600 0.160 0.000 1.142 317 E CA 2.189 58.668 56.400 0.132 0.000 2.419 317 E CB -1.617 28.140 29.700 0.094 0.000 1.740 317 E HN 0.382 nan 8.360 nan 0.000 0.493 318 Q N -1.009 118.915 119.800 0.207 0.000 2.123 318 Q HA -0.051 4.287 4.340 -0.003 0.000 0.199 318 Q C 2.139 178.335 176.000 0.327 0.000 0.966 318 Q CA 1.563 57.498 55.803 0.220 0.000 0.845 318 Q CB -0.315 28.550 28.738 0.211 0.000 0.907 318 Q HN 0.455 nan 8.270 nan 0.000 0.439 319 F N 1.427 121.516 119.950 0.232 0.000 2.113 319 F HA -0.088 4.437 4.527 -0.003 0.000 0.297 319 F C 1.391 177.322 175.800 0.218 0.000 1.103 319 F CA 1.994 60.167 58.000 0.288 0.000 1.248 319 F CB -0.486 38.687 39.000 0.288 0.000 0.999 319 F HN 0.153 nan 8.300 nan 0.000 0.475 320 N N -0.097 118.588 118.700 -0.025 0.000 2.166 320 N HA -0.190 4.548 4.740 -0.003 0.000 0.186 320 N C 1.185 176.682 175.510 -0.022 0.000 1.019 320 N CA 1.239 54.195 53.050 -0.157 0.000 0.856 320 N CB -0.235 38.232 38.487 -0.034 0.000 0.993 320 N HN 0.236 nan 8.380 nan 0.000 0.426 321 D N 0.806 121.252 120.400 0.077 0.000 2.178 321 D HA -0.084 4.554 4.640 -0.003 0.000 0.202 321 D C 1.571 177.977 176.300 0.178 0.000 0.974 321 D CA 0.860 54.926 54.000 0.111 0.000 0.841 321 D CB -0.032 40.830 40.800 0.104 0.000 0.953 321 D HN 0.343 nan 8.370 nan 0.000 0.478 322 E N 0.325 120.669 120.200 0.240 0.000 2.107 322 E HA -0.087 4.261 4.350 -0.003 0.000 0.191 322 E C 1.901 178.772 176.600 0.452 0.000 0.982 322 E CA 0.619 57.249 56.400 0.383 0.000 0.809 322 E CB 0.118 30.156 29.700 0.563 0.000 0.756 322 E HN 0.233 nan 8.360 nan 0.000 0.459 323 K N 0.221 120.804 120.400 0.306 0.000 2.097 323 K HA -0.080 4.238 4.320 -0.003 0.000 0.206 323 K C 2.234 178.946 176.600 0.186 0.000 1.049 323 K CA 1.358 57.795 56.287 0.250 0.000 0.933 323 K CB -0.115 32.355 32.500 -0.050 0.000 0.717 323 K HN 0.037 nan 8.250 nan 0.000 0.442 324 T N 0.532 115.172 114.554 0.143 0.000 2.746 324 T HA -0.188 4.161 4.350 -0.003 0.000 0.267 324 T C 1.581 176.375 174.700 0.157 0.000 1.039 324 T CA 1.293 63.466 62.100 0.122 0.000 1.142 324 T CB -0.350 68.579 68.868 0.102 0.000 0.866 324 T HN 0.313 nan 8.240 nan 0.000 0.444 325 Y N 1.512 121.864 120.300 0.087 0.000 2.200 325 Y HA 0.015 4.563 4.550 -0.003 0.000 0.290 325 Y C 1.912 177.859 175.900 0.079 0.000 1.137 325 Y CA 1.048 59.194 58.100 0.076 0.000 1.163 325 Y CB -0.448 38.060 38.460 0.079 0.000 0.988 325 Y HN 0.118 nan 8.280 nan 0.000 0.518 326 L N -1.111 120.147 121.223 0.059 0.000 2.109 326 L HA -0.160 4.178 4.340 -0.003 0.000 0.207 326 L C 2.359 179.222 176.870 -0.011 0.000 1.086 326 L CA 0.778 55.598 54.840 -0.034 0.000 0.760 326 L CB -0.572 41.609 42.059 0.204 0.000 0.910 326 L HN 0.123 nan 8.230 nan 0.000 0.437 327 V N 0.329 120.277 119.914 0.057 0.000 2.343 327 V HA -0.318 3.800 4.120 -0.003 0.000 0.247 327 V C 2.564 178.654 176.094 -0.007 0.000 1.051 327 V CA 1.990 64.320 62.300 0.050 0.000 1.036 327 V CB -0.489 31.373 31.823 0.065 0.000 0.654 327 V HN 0.461 nan 8.190 nan 0.000 0.451 328 K N -0.672 119.702 120.400 -0.044 0.000 2.097 328 K HA -0.194 4.125 4.320 -0.003 0.000 0.205 328 K C 2.275 178.803 176.600 -0.120 0.000 1.050 328 K CA 1.236 57.484 56.287 -0.065 0.000 0.938 328 K CB -0.102 32.368 32.500 -0.051 0.000 0.718 328 K HN 0.369 nan 8.250 nan 0.000 0.442 329 Q N 0.610 120.267 119.800 -0.239 0.000 2.061 329 Q HA -0.165 4.173 4.340 -0.003 0.000 0.204 329 Q C 2.146 178.074 176.000 -0.120 0.000 0.984 329 Q CA 1.214 56.866 55.803 -0.251 0.000 0.846 329 Q CB -0.162 28.325 28.738 -0.419 0.000 0.902 329 Q HN 0.394 nan 8.270 nan 0.000 0.421 330 I N 0.426 120.953 120.570 -0.072 0.000 2.226 330 I HA -0.219 3.949 4.170 -0.003 0.000 0.245 330 I C 2.338 178.450 176.117 -0.010 0.000 1.100 330 I CA 1.172 62.464 61.300 -0.014 0.000 1.374 330 I CB -0.902 37.124 38.000 0.043 0.000 1.057 330 I HN 0.185 nan 8.210 nan 0.000 0.413 331 R N 0.692 121.185 120.500 -0.012 0.000 2.096 331 R HA -0.159 4.180 4.340 -0.003 0.000 0.235 331 R C 1.314 177.606 176.300 -0.013 0.000 1.127 331 R CA 1.379 57.476 56.100 -0.005 0.000 0.968 331 R CB -0.116 30.182 30.300 -0.003 0.000 0.861 331 R HN 0.365 nan 8.270 nan 0.000 0.440 332 D N 0.196 120.579 120.400 -0.027 0.000 2.340 332 D HA 0.034 4.672 4.640 -0.003 0.000 0.220 332 D C 0.091 176.377 176.300 -0.024 0.000 1.039 332 D CA 0.251 54.236 54.000 -0.025 0.000 0.866 332 D CB 0.077 40.857 40.800 -0.034 0.000 0.913 332 D HN 0.131 nan 8.370 nan 0.000 0.523 333 L N 1.240 122.449 121.223 -0.024 0.000 2.540 333 L HA 0.017 4.355 4.340 -0.003 0.000 0.276 333 L C 0.764 177.627 176.870 -0.012 0.000 1.212 333 L CA 0.796 55.624 54.840 -0.019 0.000 0.893 333 L CB 0.288 42.338 42.059 -0.015 0.000 1.138 333 L HN -0.280 nan 8.230 nan 0.000 0.491 334 K N 4.247 124.640 120.400 -0.011 0.000 2.498 334 K HA 0.472 4.790 4.320 -0.003 0.000 0.254 334 K C -0.992 175.603 176.600 -0.007 0.000 0.933 334 K CA -1.072 55.210 56.287 -0.007 0.000 0.806 334 K CB 2.525 35.021 32.500 -0.007 0.000 1.301 334 K HN 0.474 nan 8.250 nan 0.000 0.432 335 R N 2.212 122.709 120.500 -0.005 0.000 2.543 335 R HA 0.192 4.531 4.340 -0.003 0.000 0.277 335 R C -1.598 174.699 176.300 -0.005 0.000 1.074 335 R CA -1.049 55.048 56.100 -0.005 0.000 1.076 335 R CB -0.017 30.280 30.300 -0.005 0.000 0.993 335 R HN 0.464 nan 8.270 nan 0.000 0.459 336 P HA 0.222 nan 4.420 nan 0.000 0.328 336 P C -0.996 176.301 177.300 -0.005 0.000 1.305 336 P CA -0.614 62.483 63.100 -0.005 0.000 0.745 336 P CB 0.396 32.093 31.700 -0.006 0.000 1.462 337 A N -0.147 122.670 122.820 -0.004 0.000 2.488 337 A HA 0.026 4.344 4.320 -0.003 0.000 0.249 337 A C 1.619 179.200 177.584 -0.005 0.000 1.083 337 A CA -0.017 52.018 52.037 -0.004 0.000 0.768 337 A CB -0.390 18.608 19.000 -0.004 0.000 1.017 337 A HN 0.671 nan 8.150 nan 0.000 0.496 338 Q N 1.372 121.169 119.800 -0.005 0.000 1.975 338 Q HA 0.084 4.422 4.340 -0.003 0.000 0.205 338 Q C 0.729 176.726 176.000 -0.005 0.000 0.990 338 Q CA 2.590 58.390 55.803 -0.005 0.000 0.845 338 Q CB -0.178 28.557 28.738 -0.004 0.000 0.913 338 Q HN 1.297 nan 8.270 nan 0.000 0.420 339 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 339 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 339 Q CA 0.000 nan 55.803 nan 0.000 1.022 339 Q CB 0.000 nan 28.738 nan 0.000 1.108 339 Q HN 0.000 nan 8.270 nan 0.000 0.481