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 3h5c_1_B DATA FIRST_RESID 49 DATA SEQUENCE SPcISQPcLH NGScQDSIWG YTcTcSPGYE GSNcELAKNE cHPERTDGcQ DATA SEQUENCE HFcLPGQESY TcScAQGYRL GEDHKQcVPH DQcAcGVLTS EKRAPDLQDL DATA SEQUENCE PWQVKLTNSE GKDFcGGVII RENFVLTTAK cSLLHRNITV KTYFNRTSQD DATA SEQUENCE PLMIKITHVH VHMRYDADAG ENDLSLLELE WPIQcPGAGL PVcTPEKDFA DATA SEQUENCE EHLLIPRTRG LLSGWARNGT DLGNSLTTRP VTLVEGEEcG QVLNVTVTTR DATA SEQUENCE TYcERSSVAA MHWMDGSVVT REHRGSWFLT GVLGSQPVGG QAHMVLVTKV DATA SEQUENCE SRYSLWFKQI MN 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 49 S HA 0.000 nan 4.470 nan 0.000 0.327 49 S C 0.000 174.594 174.600 -0.011 0.000 1.055 49 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 49 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 50 P HA 0.412 nan 4.420 nan 0.000 0.280 50 P C 0.533 177.830 177.300 -0.005 0.000 1.204 50 P CA 0.902 64.031 63.100 0.048 0.000 0.908 50 P CB 0.237 32.017 31.700 0.134 0.000 1.326 51 c N 0.954 119.536 118.600 -0.031 0.000 2.980 51 c HA 0.205 4.775 4.570 -0.000 0.000 0.486 51 c C 2.023 176.058 174.090 -0.092 0.000 1.258 51 c CA 0.422 56.691 56.329 -0.099 0.000 1.481 51 c CB -2.533 39.940 42.510 -0.063 0.000 1.742 51 c HN 0.635 nan 8.230 nan 0.000 0.617 52 I N -2.037 118.483 120.570 -0.083 0.000 3.172 52 I HA 0.119 4.288 4.170 -0.000 0.000 0.278 52 I C 1.985 178.057 176.117 -0.075 0.000 1.174 52 I CA 1.151 62.414 61.300 -0.062 0.000 1.445 52 I CB -0.786 37.192 38.000 -0.036 0.000 1.175 52 I HN -0.018 nan 8.210 nan 0.000 0.447 53 S N 0.860 116.501 115.700 -0.099 0.000 2.500 53 S HA -0.090 4.380 4.470 -0.000 0.000 0.239 53 S C 1.484 176.017 174.600 -0.112 0.000 0.989 53 S CA 1.285 59.428 58.200 -0.095 0.000 0.951 53 S CB -0.853 62.284 63.200 -0.105 0.000 0.759 53 S HN 0.866 nan 8.310 nan 0.000 0.523 54 Q N -1.868 117.851 119.800 -0.135 0.000 2.481 54 Q HA -0.242 4.098 4.340 -0.000 0.000 0.272 54 Q C -0.308 175.607 176.000 -0.141 0.000 1.157 54 Q CA 1.457 57.187 55.803 -0.122 0.000 0.935 54 Q CB -3.123 25.567 28.738 -0.080 0.000 1.338 54 Q HN 0.628 nan 8.270 nan 0.000 0.494 55 P HA 0.211 nan 4.420 nan 0.000 0.231 55 P C 0.417 177.648 177.300 -0.116 0.000 1.154 55 P CA 1.453 64.421 63.100 -0.220 0.000 0.762 55 P CB -0.374 30.999 31.700 -0.545 0.000 0.790 56 c N 0.347 118.886 118.600 -0.102 0.000 2.184 56 c HA 0.594 5.163 4.570 -0.000 0.000 0.328 56 c C 0.792 174.872 174.090 -0.017 0.000 1.081 56 c CA -1.085 55.227 56.329 -0.028 0.000 1.533 56 c CB -1.358 41.136 42.510 -0.026 0.000 1.905 56 c HN 0.533 nan 8.230 nan 0.000 0.439 57 L N 0.754 121.993 121.223 0.027 0.000 2.448 57 L HA 0.693 5.033 4.340 -0.000 0.000 0.258 57 L C 0.146 177.051 176.870 0.057 0.000 1.104 57 L CA -0.310 54.533 54.840 0.004 0.000 0.800 57 L CB 0.043 42.112 42.059 0.017 0.000 1.241 57 L HN 0.755 nan 8.230 nan 0.000 0.472 58 H N -0.549 118.443 119.070 -0.130 0.000 2.748 58 H HA -0.167 4.389 4.556 -0.000 0.000 0.322 58 H C -0.377 174.782 175.328 -0.283 0.000 1.208 58 H CA 0.876 56.758 56.048 -0.276 0.000 1.151 58 H CB -2.205 27.249 29.762 -0.513 0.000 1.505 58 H HN 0.898 nan 8.280 nan 0.000 0.429 59 N N -0.915 117.719 118.700 -0.110 0.000 2.641 59 N HA -0.157 4.583 4.740 -0.000 0.000 0.267 59 N C 0.309 175.782 175.510 -0.061 0.000 1.087 59 N CA 0.312 53.310 53.050 -0.086 0.000 0.731 59 N CB -0.449 37.982 38.487 -0.094 0.000 0.886 59 N HN 0.719 nan 8.380 nan 0.000 0.547 60 G N 0.370 109.148 108.800 -0.037 0.000 2.347 60 G HA2 0.379 4.339 3.960 -0.000 0.000 0.314 60 G HA3 0.379 4.339 3.960 -0.000 0.000 0.314 60 G C 0.033 174.928 174.900 -0.007 0.000 1.126 60 G CA -0.298 44.796 45.100 -0.009 0.000 0.929 60 G HN 0.206 nan 8.290 nan 0.000 0.441 61 S N 1.321 117.023 115.700 0.004 0.000 2.437 61 S HA 0.053 4.523 4.470 -0.000 0.000 0.304 61 S C 0.486 175.099 174.600 0.022 0.000 1.167 61 S CA -0.344 57.860 58.200 0.007 0.000 1.106 61 S CB 0.358 63.565 63.200 0.011 0.000 1.099 61 S HN 0.685 nan 8.310 nan 0.000 0.524 62 c N 6.734 125.341 118.600 0.010 0.000 2.416 62 c HA 0.184 4.754 4.570 -0.000 0.000 0.355 62 c C 0.345 174.458 174.090 0.039 0.000 1.211 62 c CA -0.749 55.594 56.329 0.023 0.000 1.699 62 c CB -1.062 41.434 42.510 -0.023 0.000 2.310 62 c HN 0.639 nan 8.230 nan 0.000 0.539 63 Q N 3.953 123.794 119.800 0.068 0.000 2.553 63 Q HA 0.130 4.470 4.340 -0.000 0.000 0.221 63 Q C -0.128 175.919 176.000 0.079 0.000 1.219 63 Q CA 0.021 55.861 55.803 0.060 0.000 0.955 63 Q CB 0.444 29.217 28.738 0.058 0.000 1.399 63 Q HN 0.702 nan 8.270 nan 0.000 0.551 64 D N 2.259 122.694 120.400 0.059 0.000 2.356 64 D HA 0.099 4.739 4.640 -0.000 0.000 0.272 64 D C 0.328 176.656 176.300 0.048 0.000 1.337 64 D CA 0.443 54.481 54.000 0.064 0.000 0.970 64 D CB 0.302 41.118 40.800 0.027 0.000 1.092 64 D HN 0.570 nan 8.370 nan 0.000 0.516 65 S N 2.959 118.701 115.700 0.070 0.000 2.625 65 S HA 0.297 4.767 4.470 -0.000 0.000 0.262 65 S C 1.721 176.321 174.600 -0.001 0.000 1.223 65 S CA -0.359 57.872 58.200 0.051 0.000 0.993 65 S CB 0.290 63.542 63.200 0.086 0.000 1.051 65 S HN 0.498 nan 8.310 nan 0.000 0.562 66 I N -2.862 117.678 120.570 -0.049 0.000 2.852 66 I HA 0.068 4.238 4.170 -0.000 0.000 0.264 66 I C 1.163 177.001 176.117 -0.466 0.000 1.179 66 I CA 0.561 61.681 61.300 -0.300 0.000 1.480 66 I CB -0.215 37.516 38.000 -0.448 0.000 1.111 66 I HN 0.724 nan 8.210 nan 0.000 0.441 67 W N 1.198 122.508 121.300 0.017 0.000 2.968 67 W HA 0.451 5.111 4.660 -0.000 0.000 0.253 67 W C 1.278 177.804 176.519 0.012 0.000 1.150 67 W CA 0.287 57.640 57.345 0.012 0.000 1.463 67 W CB -0.029 29.430 29.460 -0.001 0.000 0.906 67 W HN -0.073 nan 8.180 nan 0.000 0.650 68 G N -0.718 108.204 108.800 0.203 0.000 3.176 68 G HA2 0.541 4.501 3.960 -0.000 0.000 0.272 68 G HA3 0.541 4.501 3.960 -0.000 0.000 0.272 68 G C -1.689 173.269 174.900 0.097 0.000 1.349 68 G CA -0.739 44.405 45.100 0.073 0.000 0.953 68 G HN 0.012 nan 8.290 nan 0.000 0.559 69 Y N -2.355 117.979 120.300 0.056 0.000 2.753 69 Y HA 0.895 5.445 4.550 -0.000 0.000 0.324 69 Y C -0.105 175.818 175.900 0.038 0.000 1.147 69 Y CA -1.222 56.901 58.100 0.038 0.000 1.173 69 Y CB 1.274 39.750 38.460 0.027 0.000 1.361 69 Y HN 0.573 nan 8.280 nan 0.000 0.545 70 T N -0.083 114.645 114.554 0.289 0.000 2.853 70 T HA 0.583 4.933 4.350 -0.000 0.000 0.311 70 T C -1.580 173.235 174.700 0.191 0.000 1.307 70 T CA -0.631 61.573 62.100 0.172 0.000 1.019 70 T CB 1.341 70.263 68.868 0.091 0.000 1.264 70 T HN 0.888 nan 8.240 nan 0.000 0.497 71 c N 1.109 119.792 118.600 0.138 0.000 2.898 71 c HA 0.812 5.382 4.570 -0.000 0.000 0.304 71 c C -0.057 174.077 174.090 0.072 0.000 1.237 71 c CA -0.687 55.706 56.329 0.107 0.000 1.529 71 c CB 1.999 44.583 42.510 0.122 0.000 2.021 71 c HN 0.972 nan 8.230 nan 0.000 0.474 72 T N 1.436 116.023 114.554 0.054 0.000 3.317 72 T HA 0.236 4.586 4.350 -0.000 0.000 0.361 72 T C 0.006 174.727 174.700 0.035 0.000 1.499 72 T CA -0.244 61.882 62.100 0.043 0.000 1.529 72 T CB -0.261 68.626 68.868 0.033 0.000 0.997 72 T HN 0.812 nan 8.240 nan 0.000 0.624 73 c N 2.042 120.671 118.600 0.049 0.000 2.692 73 c HA 0.523 5.093 4.570 -0.000 0.000 0.409 73 c C 1.886 175.981 174.090 0.008 0.000 1.284 73 c CA -0.437 55.912 56.329 0.032 0.000 1.909 73 c CB -0.866 41.701 42.510 0.095 0.000 2.713 73 c HN 0.981 nan 8.230 nan 0.000 0.649 74 S N 2.750 118.407 115.700 -0.072 0.000 2.558 74 S HA 0.439 4.909 4.470 -0.000 0.000 0.291 74 S C -0.768 173.839 174.600 0.011 0.000 1.306 74 S CA 0.150 58.306 58.200 -0.073 0.000 1.056 74 S CB -0.725 62.379 63.200 -0.160 0.000 0.836 74 S HN 1.043 nan 8.310 nan 0.000 0.504 75 P HA 0.408 nan 4.420 nan 0.000 0.263 75 P C 1.161 178.557 177.300 0.160 0.000 1.162 75 P CA 1.038 64.184 63.100 0.077 0.000 0.758 75 P CB -0.348 31.380 31.700 0.047 0.000 0.773 76 G N 0.269 109.161 108.800 0.153 0.000 2.137 76 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.237 76 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.237 76 G C -0.081 174.943 174.900 0.205 0.000 1.002 76 G CA 0.383 45.577 45.100 0.158 0.000 0.702 76 G HN 0.702 nan 8.290 nan 0.000 0.515 77 Y N -0.205 120.085 120.300 -0.017 0.000 2.669 77 Y HA 0.692 5.242 4.550 -0.000 0.000 0.335 77 Y C 0.327 176.219 175.900 -0.013 0.000 1.116 77 Y CA -0.558 57.521 58.100 -0.034 0.000 1.081 77 Y CB 1.695 40.124 38.460 -0.053 0.000 1.297 77 Y HN 0.508 nan 8.280 nan 0.000 0.484 78 E N -0.449 119.830 120.200 0.131 0.000 2.435 78 E HA 0.616 4.966 4.350 -0.000 0.000 0.277 78 E C -0.861 175.779 176.600 0.066 0.000 1.106 78 E CA -0.904 55.548 56.400 0.087 0.000 0.868 78 E CB 1.750 31.489 29.700 0.065 0.000 1.454 78 E HN 1.104 nan 8.360 nan 0.000 0.452 79 G N -0.330 108.505 108.800 0.059 0.000 2.619 79 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 79 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 79 G C 0.084 175.024 174.900 0.067 0.000 1.256 79 G CA -0.154 44.977 45.100 0.050 0.000 0.826 79 G HN 0.444 nan 8.290 nan 0.000 0.619 80 S N 0.133 115.871 115.700 0.064 0.000 2.561 80 S HA 0.038 4.508 4.470 -0.000 0.000 0.225 80 S C 1.618 176.306 174.600 0.147 0.000 0.977 80 S CA 1.073 59.323 58.200 0.083 0.000 0.926 80 S CB -0.116 63.109 63.200 0.042 0.000 0.769 80 S HN 0.572 nan 8.310 nan 0.000 0.533 81 N N -0.596 118.178 118.700 0.123 0.000 2.168 81 N HA 0.129 4.869 4.740 -0.000 0.000 0.216 81 N C -0.115 175.462 175.510 0.112 0.000 1.259 81 N CA 0.455 53.586 53.050 0.135 0.000 0.902 81 N CB 0.991 39.551 38.487 0.122 0.000 1.079 81 N HN 0.253 nan 8.380 nan 0.000 0.507 82 c N 1.272 119.932 118.600 0.101 0.000 4.552 82 c HA -0.107 4.463 4.570 -0.000 0.000 0.268 82 c C 1.280 175.439 174.090 0.116 0.000 1.288 82 c CA 0.501 56.910 56.329 0.132 0.000 1.776 82 c CB -2.318 40.271 42.510 0.132 0.000 1.415 82 c HN 0.569 nan 8.230 nan 0.000 0.729 83 E N 0.478 120.691 120.200 0.022 0.000 2.502 83 E HA 0.374 4.724 4.350 -0.000 0.000 0.194 83 E C 0.780 177.221 176.600 -0.266 0.000 1.062 83 E CA 0.312 56.663 56.400 -0.082 0.000 0.867 83 E CB 0.201 29.856 29.700 -0.075 0.000 0.888 83 E HN 0.752 nan 8.360 nan 0.000 0.510 84 L N 0.162 121.257 121.223 -0.214 0.000 2.635 84 L HA 0.786 5.126 4.340 -0.000 0.000 0.250 84 L C -0.014 176.618 176.870 -0.397 0.000 1.117 84 L CA -1.294 53.380 54.840 -0.276 0.000 0.834 84 L CB 0.839 42.820 42.059 -0.129 0.000 1.544 84 L HN 0.100 nan 8.230 nan 0.000 0.511 85 A N -0.584 122.044 122.820 -0.321 0.000 2.577 85 A HA 0.358 4.678 4.320 -0.000 0.000 0.297 85 A C -0.367 177.139 177.584 -0.131 0.000 1.060 85 A CA -0.624 51.151 52.037 -0.435 0.000 0.697 85 A CB 1.352 20.038 19.000 -0.523 0.000 1.281 85 A HN 0.696 nan 8.150 nan 0.000 0.402 86 K N 0.763 121.103 120.400 -0.100 0.000 2.459 86 K HA -0.049 4.270 4.320 -0.000 0.000 0.193 86 K C 1.246 177.857 176.600 0.019 0.000 1.030 86 K CA 0.567 56.857 56.287 0.005 0.000 1.026 86 K CB 0.057 32.506 32.500 -0.086 0.000 0.809 86 K HN 0.611 nan 8.250 nan 0.000 0.504 87 N N 1.464 120.140 118.700 -0.040 0.000 2.022 87 N HA -0.146 4.593 4.740 -0.000 0.000 0.194 87 N C 1.063 176.596 175.510 0.038 0.000 1.057 87 N CA 1.751 54.788 53.050 -0.022 0.000 0.849 87 N CB -0.190 38.257 38.487 -0.067 0.000 1.044 87 N HN 0.346 nan 8.380 nan 0.000 0.424 88 E N -0.528 119.683 120.200 0.019 0.000 2.961 88 E HA 0.524 4.874 4.350 -0.000 0.000 0.254 88 E C -0.547 176.077 176.600 0.041 0.000 1.192 88 E CA -0.429 55.987 56.400 0.028 0.000 1.069 88 E CB 0.025 29.726 29.700 0.003 0.000 1.338 88 E HN 0.413 nan 8.360 nan 0.000 0.596 89 c N 0.658 119.252 118.600 -0.011 0.000 2.322 89 c HA 0.675 5.245 4.570 -0.000 0.000 0.324 89 c C -0.147 173.933 174.090 -0.017 0.000 1.284 89 c CA -0.624 55.660 56.329 -0.074 0.000 1.606 89 c CB -0.283 42.161 42.510 -0.111 0.000 2.251 89 c HN 0.757 nan 8.230 nan 0.000 0.502 90 H N 2.675 121.674 119.070 -0.118 0.000 2.495 90 H HA 0.261 4.817 4.556 -0.000 0.000 0.348 90 H C -1.898 173.388 175.328 -0.071 0.000 1.113 90 H CA -1.219 54.784 56.048 -0.076 0.000 1.195 90 H CB 2.569 32.296 29.762 -0.059 0.000 1.521 90 H HN 0.370 nan 8.280 nan 0.000 0.509 91 P HA -0.098 nan 4.420 nan 0.000 0.220 91 P C 0.777 178.074 177.300 -0.005 0.000 1.148 91 P CA 0.931 63.962 63.100 -0.115 0.000 0.803 91 P CB 0.517 32.116 31.700 -0.170 0.000 0.782 92 E N -0.855 119.412 120.200 0.112 0.000 2.285 92 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 92 E C 0.966 177.616 176.600 0.084 0.000 0.997 92 E CA 0.139 56.618 56.400 0.131 0.000 0.845 92 E CB -0.522 29.308 29.700 0.217 0.000 0.782 92 E HN 0.110 nan 8.360 nan 0.000 0.491 93 R N 1.049 121.595 120.500 0.077 0.000 2.561 93 R HA -0.080 4.259 4.340 -0.000 0.000 0.347 93 R C 1.178 177.491 176.300 0.021 0.000 0.916 93 R CA 0.783 56.901 56.100 0.031 0.000 1.063 93 R CB 0.165 30.452 30.300 -0.021 0.000 0.916 93 R HN 0.075 nan 8.270 nan 0.000 0.410 94 T N 1.444 116.013 114.554 0.026 0.000 2.851 94 T HA -0.111 4.239 4.350 -0.000 0.000 0.262 94 T C 1.067 175.778 174.700 0.019 0.000 1.043 94 T CA 1.285 63.395 62.100 0.016 0.000 1.140 94 T CB -0.006 68.869 68.868 0.011 0.000 0.872 94 T HN 0.800 nan 8.240 nan 0.000 0.446 95 D N 1.006 121.427 120.400 0.034 0.000 2.344 95 D HA 0.215 4.855 4.640 -0.000 0.000 0.242 95 D C 1.117 177.464 176.300 0.078 0.000 1.159 95 D CA -0.082 53.948 54.000 0.050 0.000 0.859 95 D CB -0.677 40.159 40.800 0.060 0.000 0.925 95 D HN 0.523 nan 8.370 nan 0.000 0.510 96 G N -0.087 108.739 108.800 0.043 0.000 2.580 96 G HA2 0.200 4.160 3.960 -0.000 0.000 0.225 96 G HA3 0.200 4.160 3.960 -0.000 0.000 0.225 96 G C 0.005 174.930 174.900 0.042 0.000 1.521 96 G CA -0.393 44.708 45.100 0.002 0.000 1.068 96 G HN 0.395 nan 8.290 nan 0.000 0.564 97 c N -0.750 117.844 118.600 -0.011 0.000 2.604 97 c HA 0.309 4.878 4.570 -0.000 0.000 0.396 97 c C 1.893 176.013 174.090 0.050 0.000 1.282 97 c CA -0.101 56.251 56.329 0.038 0.000 2.292 97 c CB 1.022 43.546 42.510 0.023 0.000 2.633 97 c HN 0.876 nan 8.230 nan 0.000 0.620 98 Q N -0.440 119.361 119.800 0.003 0.000 2.212 98 Q HA -0.028 4.312 4.340 -0.000 0.000 0.199 98 Q C 1.156 177.237 176.000 0.134 0.000 0.950 98 Q CA 1.414 57.223 55.803 0.010 0.000 0.863 98 Q CB 0.169 28.821 28.738 -0.143 0.000 0.944 98 Q HN 0.898 nan 8.270 nan 0.000 0.465 99 H N -2.206 116.717 119.070 -0.244 0.000 3.309 99 H HA 0.236 4.792 4.556 -0.000 0.000 0.195 99 H C -0.387 174.401 175.328 -0.900 0.000 1.202 99 H CA -0.497 55.127 56.048 -0.707 0.000 1.470 99 H CB 0.646 29.816 29.762 -0.986 0.000 1.411 99 H HN -0.048 nan 8.280 nan 0.000 0.477 100 F N 0.668 120.513 119.950 -0.175 0.000 2.480 100 F HA 0.398 4.925 4.527 -0.000 0.000 0.329 100 F C -0.176 175.581 175.800 -0.072 0.000 1.091 100 F CA -1.050 56.812 58.000 -0.231 0.000 0.972 100 F CB 1.742 40.590 39.000 -0.254 0.000 1.150 100 F HN 0.191 nan 8.300 nan 0.000 0.467 101 c N 5.201 123.883 118.600 0.137 0.000 2.561 101 c HA 0.809 5.379 4.570 -0.000 0.000 0.319 101 c C -1.152 172.970 174.090 0.053 0.000 1.198 101 c CA -0.786 55.579 56.329 0.059 0.000 1.665 101 c CB 0.993 43.467 42.510 -0.061 0.000 2.258 101 c HN 0.927 nan 8.230 nan 0.000 0.493 102 L N 6.635 127.901 121.223 0.072 0.000 2.406 102 L HA 0.498 4.838 4.340 -0.000 0.000 0.270 102 L C -2.104 174.808 176.870 0.070 0.000 0.982 102 L CA -1.772 53.097 54.840 0.049 0.000 0.843 102 L CB 2.538 44.624 42.059 0.045 0.000 1.225 102 L HN 0.622 nan 8.230 nan 0.000 0.412 103 P HA 0.059 nan 4.420 nan 0.000 0.260 103 P C -0.107 177.218 177.300 0.041 0.000 1.207 103 P CA 0.258 63.388 63.100 0.049 0.000 0.780 103 P CB 0.845 32.548 31.700 0.005 0.000 0.789 104 G N 2.580 111.415 108.800 0.057 0.000 2.583 104 G HA2 0.133 4.093 3.960 -0.000 0.000 0.280 104 G HA3 0.133 4.093 3.960 -0.000 0.000 0.280 104 G C 0.594 175.497 174.900 0.004 0.000 1.376 104 G CA -0.270 44.844 45.100 0.022 0.000 1.043 104 G HN 0.479 nan 8.290 nan 0.000 0.538 105 Q N -1.464 118.330 119.800 -0.009 0.000 2.107 105 Q HA 0.029 4.369 4.340 -0.000 0.000 0.195 105 Q C 2.035 178.023 176.000 -0.021 0.000 0.964 105 Q CA 1.281 57.076 55.803 -0.013 0.000 0.833 105 Q CB -0.009 28.721 28.738 -0.014 0.000 0.910 105 Q HN 0.543 nan 8.270 nan 0.000 0.465 106 E N 0.338 120.518 120.200 -0.034 0.000 2.033 106 E HA 0.099 4.449 4.350 -0.000 0.000 0.194 106 E C 0.140 176.698 176.600 -0.070 0.000 0.960 106 E CA 0.518 56.890 56.400 -0.047 0.000 0.842 106 E CB 0.150 29.818 29.700 -0.054 0.000 0.816 106 E HN 0.135 nan 8.360 nan 0.000 0.468 107 S N -1.805 113.831 115.700 -0.108 0.000 2.767 107 S HA 0.447 4.917 4.470 -0.000 0.000 0.300 107 S C -0.741 173.779 174.600 -0.132 0.000 1.123 107 S CA -0.802 57.279 58.200 -0.198 0.000 0.992 107 S CB -0.010 62.997 63.200 -0.321 0.000 1.138 107 S HN 0.244 nan 8.310 nan 0.000 0.550 108 Y N -0.266 120.019 120.300 -0.025 0.000 2.340 108 Y HA 0.744 5.294 4.550 -0.000 0.000 0.327 108 Y C 0.194 176.089 175.900 -0.009 0.000 1.321 108 Y CA -0.709 57.382 58.100 -0.015 0.000 1.433 108 Y CB 0.030 38.485 38.460 -0.007 0.000 1.373 108 Y HN 0.398 nan 8.280 nan 0.000 0.538 109 T N 0.343 115.066 114.554 0.281 0.000 2.906 109 T HA 0.493 4.843 4.350 -0.000 0.000 0.295 109 T C -1.401 173.420 174.700 0.202 0.000 1.061 109 T CA -0.676 61.530 62.100 0.176 0.000 1.000 109 T CB 1.203 70.121 68.868 0.083 0.000 1.103 109 T HN 0.816 nan 8.240 nan 0.000 0.486 110 c N 1.869 120.571 118.600 0.171 0.000 2.379 110 c HA 0.838 5.407 4.570 -0.000 0.000 0.323 110 c C 0.741 174.912 174.090 0.134 0.000 1.262 110 c CA -0.690 55.729 56.329 0.150 0.000 1.581 110 c CB 0.845 43.441 42.510 0.144 0.000 2.221 110 c HN 0.918 nan 8.230 nan 0.000 0.497 111 S N 0.958 116.754 115.700 0.160 0.000 2.681 111 S HA 0.767 5.237 4.470 -0.000 0.000 0.299 111 S C -0.509 174.223 174.600 0.219 0.000 1.113 111 S CA -0.270 58.053 58.200 0.206 0.000 1.013 111 S CB 0.852 64.200 63.200 0.247 0.000 1.076 111 S HN 0.888 nan 8.310 nan 0.000 0.534 112 c N 2.007 120.753 118.600 0.244 0.000 2.667 112 c HA 0.906 5.476 4.570 -0.000 0.000 0.323 112 c C 0.932 175.263 174.090 0.401 0.000 1.214 112 c CA -0.500 55.961 56.329 0.219 0.000 1.721 112 c CB 1.073 43.671 42.510 0.146 0.000 2.275 112 c HN 1.070 nan 8.230 nan 0.000 0.491 113 A N 1.017 124.096 122.820 0.432 0.000 2.280 113 A HA 0.482 4.801 4.320 -0.000 0.000 0.268 113 A C -0.101 177.730 177.584 0.412 0.000 1.111 113 A CA -0.074 52.212 52.037 0.416 0.000 0.814 113 A CB -0.006 19.057 19.000 0.105 0.000 1.093 113 A HN 0.848 nan 8.150 nan 0.000 0.498 114 Q N -0.318 119.662 119.800 0.301 0.000 2.242 114 Q HA 0.377 4.717 4.340 -0.000 0.000 0.284 114 Q C 0.892 177.004 176.000 0.185 0.000 1.130 114 Q CA 1.836 57.754 55.803 0.192 0.000 0.940 114 Q CB -0.433 28.369 28.738 0.107 0.000 1.146 114 Q HN 1.838 nan 8.270 nan 0.000 0.388 115 G N 2.504 111.364 108.800 0.100 0.000 2.184 115 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.206 115 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.206 115 G C -0.621 174.166 174.900 -0.188 0.000 0.995 115 G CA -0.121 44.928 45.100 -0.084 0.000 0.651 115 G HN 0.526 nan 8.290 nan 0.000 0.511 116 Y N 0.029 120.350 120.300 0.035 0.000 2.568 116 Y HA 0.849 5.399 4.550 -0.000 0.000 0.327 116 Y C 0.701 176.660 175.900 0.098 0.000 1.163 116 Y CA 0.187 58.326 58.100 0.066 0.000 1.219 116 Y CB 1.295 39.797 38.460 0.070 0.000 1.308 116 Y HN 0.583 nan 8.280 nan 0.000 0.503 117 R N 0.473 121.165 120.500 0.321 0.000 2.808 117 R HA 0.776 5.115 4.340 -0.000 0.000 0.272 117 R C -2.120 174.261 176.300 0.135 0.000 0.995 117 R CA -1.036 55.203 56.100 0.231 0.000 0.917 117 R CB 0.621 31.091 30.300 0.284 0.000 1.217 117 R HN 0.617 nan 8.270 nan 0.000 0.471 118 L N 1.745 123.014 121.223 0.076 0.000 2.305 118 L HA 0.592 4.931 4.340 -0.000 0.000 0.281 118 L C 1.545 178.390 176.870 -0.041 0.000 1.085 118 L CA 0.253 55.102 54.840 0.016 0.000 0.813 118 L CB 1.538 43.616 42.059 0.032 0.000 1.157 118 L HN 1.011 nan 8.230 nan 0.000 0.436 119 G N 1.320 110.085 108.800 -0.059 0.000 2.683 119 G HA2 0.117 4.077 3.960 -0.000 0.000 0.260 119 G HA3 0.117 4.077 3.960 -0.000 0.000 0.260 119 G C 0.789 175.575 174.900 -0.190 0.000 1.238 119 G CA 0.046 45.089 45.100 -0.094 0.000 0.934 119 G HN 0.897 nan 8.290 nan 0.000 0.534 120 E N -0.861 119.226 120.200 -0.189 0.000 2.331 120 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 120 E C 1.337 177.756 176.600 -0.301 0.000 1.008 120 E CA 1.246 57.481 56.400 -0.275 0.000 0.843 120 E CB -0.024 29.593 29.700 -0.138 0.000 0.761 120 E HN 0.437 nan 8.360 nan 0.000 0.507 121 D N 0.938 121.241 120.400 -0.162 0.000 2.149 121 D HA -0.266 4.374 4.640 -0.000 0.000 0.198 121 D C 0.255 176.570 176.300 0.025 0.000 0.990 121 D CA 1.870 55.839 54.000 -0.052 0.000 0.839 121 D CB -0.202 40.586 40.800 -0.020 0.000 0.948 121 D HN 0.548 nan 8.370 nan 0.000 0.460 122 H N -2.536 116.542 119.070 0.013 0.000 3.415 122 H HA -0.150 4.405 4.556 -0.000 0.000 0.213 122 H C 1.022 176.374 175.328 0.040 0.000 1.091 122 H CA 1.393 57.454 56.048 0.022 0.000 1.182 122 H CB -0.892 28.877 29.762 0.012 0.000 1.160 122 H HN 0.250 nan 8.280 nan 0.000 0.319 123 K N -0.543 119.927 120.400 0.117 0.000 2.511 123 K HA 0.132 4.451 4.320 -0.000 0.000 0.206 123 K C 0.691 177.304 176.600 0.022 0.000 1.333 123 K CA -0.038 56.309 56.287 0.100 0.000 0.957 123 K CB 0.820 33.392 32.500 0.119 0.000 1.172 123 K HN -0.010 nan 8.250 nan 0.000 0.547 124 Q N 0.086 119.882 119.800 -0.008 0.000 2.317 124 Q HA 0.216 4.556 4.340 -0.000 0.000 0.229 124 Q C -1.067 174.876 176.000 -0.095 0.000 0.984 124 Q CA 0.086 55.857 55.803 -0.054 0.000 0.911 124 Q CB 1.366 30.083 28.738 -0.034 0.000 1.217 124 Q HN 0.176 nan 8.270 nan 0.000 0.501 125 c N 2.707 121.209 118.600 -0.163 0.000 2.816 125 c HA 0.587 5.156 4.570 -0.000 0.000 0.255 125 c C -0.079 174.053 174.090 0.070 0.000 1.141 125 c CA -1.158 55.059 56.329 -0.187 0.000 1.554 125 c CB -0.577 41.473 42.510 -0.768 0.000 1.778 125 c HN 0.763 nan 8.230 nan 0.000 0.429 126 V N 2.381 122.364 119.914 0.115 0.000 2.450 126 V HA 0.509 4.629 4.120 -0.000 0.000 0.281 126 V C -1.410 174.827 176.094 0.238 0.000 1.019 126 V CA -0.815 61.575 62.300 0.150 0.000 1.062 126 V CB -0.142 31.718 31.823 0.061 0.000 0.979 126 V HN 0.528 nan 8.190 nan 0.000 0.477 127 P HA 0.406 nan 4.420 nan 0.000 0.275 127 P C -0.305 176.955 177.300 -0.066 0.000 1.276 127 P CA 0.758 63.719 63.100 -0.231 0.000 0.782 127 P CB -0.240 31.290 31.700 -0.283 0.000 0.851 128 H N 1.945 120.902 119.070 -0.187 0.000 3.239 128 H HA 0.483 5.039 4.556 -0.000 0.000 0.320 128 H C -1.595 173.681 175.328 -0.086 0.000 1.074 128 H CA -0.393 55.592 56.048 -0.105 0.000 1.553 128 H CB 1.455 31.187 29.762 -0.050 0.000 1.752 128 H HN 0.270 nan 8.280 nan 0.000 0.513 129 D N 3.185 123.456 120.400 -0.215 0.000 3.018 129 D HA 0.089 4.729 4.640 -0.000 0.000 0.198 129 D C 0.506 176.757 176.300 -0.082 0.000 1.474 129 D CA 1.612 55.485 54.000 -0.211 0.000 1.429 129 D CB 0.849 41.522 40.800 -0.212 0.000 1.289 129 D HN 0.701 nan 8.370 nan 0.000 0.310 130 Q N 0.036 119.802 119.800 -0.057 0.000 2.368 130 Q HA 0.694 5.034 4.340 -0.000 0.000 0.263 130 Q C -0.871 175.087 176.000 -0.071 0.000 1.009 130 Q CA -0.501 55.252 55.803 -0.083 0.000 0.818 130 Q CB 0.887 29.597 28.738 -0.047 0.000 1.239 130 Q HN 0.438 nan 8.270 nan 0.000 0.464 131 c N 2.432 120.971 118.600 -0.103 0.000 3.296 131 c HA 0.783 5.353 4.570 -0.000 0.000 0.317 131 c C 0.477 174.515 174.090 -0.088 0.000 1.040 131 c CA 0.081 56.372 56.329 -0.063 0.000 1.352 131 c CB 0.357 42.847 42.510 -0.034 0.000 1.797 131 c HN 1.115 nan 8.230 nan 0.000 0.552 132 A N 0.845 123.607 122.820 -0.098 0.000 2.843 132 A HA 0.494 4.814 4.320 -0.000 0.000 0.248 132 A C 0.827 178.465 177.584 0.089 0.000 0.904 132 A CA 0.403 52.366 52.037 -0.124 0.000 1.091 132 A CB -0.857 17.724 19.000 -0.699 0.000 1.208 132 A HN 1.749 nan 8.150 nan 0.000 0.476 133 c N -1.963 116.697 118.600 0.101 0.000 4.259 133 c HA -0.137 4.433 4.570 -0.000 0.000 0.294 133 c C 1.090 175.335 174.090 0.258 0.000 1.459 133 c CA -0.448 55.958 56.329 0.128 0.000 2.016 133 c CB -2.732 39.727 42.510 -0.085 0.000 1.274 133 c HN 1.566 nan 8.230 nan 0.000 0.792 134 G N -0.091 108.877 108.800 0.280 0.000 2.327 134 G HA2 0.492 4.452 3.960 -0.000 0.000 0.302 134 G HA3 0.492 4.452 3.960 -0.000 0.000 0.302 134 G C -0.221 174.881 174.900 0.336 0.000 1.113 134 G CA 0.215 45.504 45.100 0.315 0.000 0.921 134 G HN 1.201 nan 8.290 nan 0.000 0.425 135 V N 5.262 125.452 119.914 0.460 0.000 2.529 135 V HA 0.157 4.277 4.120 -0.000 0.000 0.292 135 V C 0.838 177.048 176.094 0.193 0.000 1.028 135 V CA -0.668 61.793 62.300 0.269 0.000 1.074 135 V CB 0.575 32.561 31.823 0.272 0.000 0.958 135 V HN 0.687 nan 8.190 nan 0.000 0.481 136 L N 6.496 127.790 121.223 0.117 0.000 2.473 136 L HA 0.119 4.459 4.340 -0.000 0.000 0.280 136 L C 0.946 177.882 176.870 0.110 0.000 1.266 136 L CA 0.874 55.783 54.840 0.114 0.000 0.824 136 L CB 0.168 42.296 42.059 0.115 0.000 1.091 136 L HN 0.789 nan 8.230 nan 0.000 0.534 137 T N 3.065 117.674 114.554 0.092 0.000 2.754 137 T HA 0.328 4.678 4.350 -0.000 0.000 0.282 137 T C -0.106 174.633 174.700 0.065 0.000 0.923 137 T CA 0.369 62.519 62.100 0.084 0.000 1.164 137 T CB -0.501 68.406 68.868 0.064 0.000 0.873 137 T HN 0.606 nan 8.240 nan 0.000 0.537 138 S N 2.308 118.052 115.700 0.073 0.000 2.584 138 S HA 0.507 4.977 4.470 -0.000 0.000 0.282 138 S C -0.697 173.937 174.600 0.056 0.000 1.138 138 S CA -0.642 57.586 58.200 0.046 0.000 0.987 138 S CB 0.754 63.968 63.200 0.022 0.000 1.137 138 S HN 0.801 nan 8.310 nan 0.000 0.457 139 E N 1.709 121.937 120.200 0.047 0.000 2.197 139 E HA 0.718 5.067 4.350 -0.000 0.000 0.281 139 E C -0.221 176.396 176.600 0.028 0.000 0.995 139 E CA -0.536 55.897 56.400 0.055 0.000 0.808 139 E CB 1.260 30.993 29.700 0.055 0.000 1.093 139 E HN 1.125 nan 8.360 nan 0.000 0.394 140 K N 0.378 120.794 120.400 0.027 0.000 2.578 140 K HA 0.771 5.091 4.320 -0.000 0.000 0.250 140 K C 0.388 176.997 176.600 0.015 0.000 0.955 140 K CA 0.223 56.512 56.287 0.003 0.000 0.825 140 K CB 0.892 33.370 32.500 -0.036 0.000 1.151 140 K HN 1.035 nan 8.250 nan 0.000 0.432 141 R N 0.397 120.907 120.500 0.017 0.000 1.963 141 R HA 0.763 5.103 4.340 -0.000 0.000 0.144 141 R C 2.355 178.665 176.300 0.016 0.000 2.032 141 R CA 1.517 57.632 56.100 0.025 0.000 1.626 141 R CB -0.900 29.419 30.300 0.031 0.000 1.334 141 R HN 1.298 nan 8.270 nan 0.000 0.480 142 A N 0.432 123.260 122.820 0.013 0.000 2.016 142 A HA 0.358 4.678 4.320 -0.000 0.000 0.217 142 A C -0.029 177.555 177.584 0.000 0.000 1.162 142 A CA 1.229 53.272 52.037 0.009 0.000 0.662 142 A CB -0.972 18.034 19.000 0.010 0.000 0.812 142 A HN 0.730 nan 8.150 nan 0.000 0.450 143 P HA 0.526 nan 4.420 nan 0.000 0.227 143 P C 0.250 177.536 177.300 -0.023 0.000 1.815 143 P CA 0.697 63.790 63.100 -0.013 0.000 1.134 143 P CB -0.312 31.381 31.700 -0.011 0.000 1.795 144 D N 0.942 121.323 120.400 -0.031 0.000 2.123 144 D HA 0.101 4.741 4.640 -0.000 0.000 0.196 144 D C 2.034 178.297 176.300 -0.062 0.000 0.992 144 D CA 2.762 56.730 54.000 -0.053 0.000 0.833 144 D CB -0.857 39.905 40.800 -0.064 0.000 0.954 144 D HN 1.351 nan 8.370 nan 0.000 0.455 145 L N -3.747 117.446 121.223 -0.049 0.000 4.988 145 L HA 0.141 4.481 4.340 -0.000 0.000 0.439 145 L C 1.987 178.829 176.870 -0.048 0.000 1.080 145 L CA 2.472 57.285 54.840 -0.046 0.000 1.018 145 L CB -2.963 39.069 42.059 -0.045 0.000 1.945 145 L HN 2.457 nan 8.230 nan 0.000 0.782 146 Q N -0.911 118.850 119.800 -0.066 0.000 2.453 146 Q HA 0.042 4.382 4.340 -0.000 0.000 0.330 146 Q C 0.570 176.559 176.000 -0.019 0.000 1.417 146 Q CA 1.919 57.686 55.803 -0.060 0.000 0.902 146 Q CB -2.821 25.926 28.738 0.016 0.000 1.154 146 Q HN 2.420 nan 8.270 nan 0.000 0.395 147 D N -1.693 118.674 120.400 -0.056 0.000 2.720 147 D HA 0.359 4.999 4.640 -0.000 0.000 0.285 147 D C 0.477 176.776 176.300 -0.002 0.000 1.359 147 D CA 0.276 54.283 54.000 0.011 0.000 0.818 147 D CB -0.407 40.369 40.800 -0.040 0.000 1.108 147 D HN 1.026 nan 8.370 nan 0.000 0.474 148 L N -2.050 119.038 121.223 -0.225 0.000 2.296 148 L HA 0.625 4.965 4.340 -0.000 0.000 0.286 148 L C -1.768 174.581 176.870 -0.868 0.000 1.023 148 L CA -2.021 52.396 54.840 -0.705 0.000 0.812 148 L CB 1.765 43.238 42.059 -0.976 0.000 1.223 148 L HN -0.360 nan 8.230 nan 0.000 0.421 149 P HA -0.122 nan 4.420 nan 0.000 0.222 149 P C 0.794 177.710 177.300 -0.640 0.000 1.147 149 P CA 1.332 63.582 63.100 -1.418 0.000 0.790 149 P CB -0.060 30.799 31.700 -1.402 0.000 0.780 150 W N -0.708 120.427 121.300 -0.275 0.000 3.077 150 W HA 0.401 5.061 4.660 -0.000 0.000 0.266 150 W C 0.771 177.243 176.519 -0.077 0.000 1.300 150 W CA -0.491 56.761 57.345 -0.155 0.000 1.586 150 W CB -1.465 27.921 29.460 -0.123 0.000 1.103 150 W HN -0.156 nan 8.180 nan 0.000 0.652 151 Q N 1.589 121.380 119.800 -0.014 0.000 2.354 151 Q HA 0.504 4.844 4.340 -0.000 0.000 0.244 151 Q C -0.913 175.189 176.000 0.169 0.000 0.969 151 Q CA 0.089 55.954 55.803 0.103 0.000 0.885 151 Q CB 1.388 30.102 28.738 -0.040 0.000 1.241 151 Q HN 0.051 nan 8.270 nan 0.000 0.461 152 V N 2.604 122.683 119.914 0.275 0.000 3.077 152 V HA 0.388 4.508 4.120 -0.000 0.000 0.299 152 V C -1.076 175.155 176.094 0.228 0.000 1.276 152 V CA -0.964 61.466 62.300 0.216 0.000 0.993 152 V CB 2.544 34.429 31.823 0.103 0.000 1.076 152 V HN 0.755 nan 8.190 nan 0.000 0.434 153 K N 2.364 122.793 120.400 0.047 0.000 2.166 153 K HA 0.810 5.130 4.320 -0.000 0.000 0.245 153 K C -1.541 174.938 176.600 -0.202 0.000 0.967 153 K CA -0.753 55.439 56.287 -0.159 0.000 0.863 153 K CB 1.760 34.034 32.500 -0.376 0.000 1.107 153 K HN 0.501 nan 8.250 nan 0.000 0.436 154 L N 2.288 123.306 121.223 -0.342 0.000 2.333 154 L HA 0.402 4.742 4.340 -0.000 0.000 0.280 154 L C 0.116 176.665 176.870 -0.535 0.000 1.004 154 L CA -0.784 53.802 54.840 -0.424 0.000 0.820 154 L CB 1.761 43.483 42.059 -0.562 0.000 1.247 154 L HN 0.779 nan 8.230 nan 0.000 0.416 155 T N -0.588 113.868 114.554 -0.162 0.000 2.942 155 T HA 0.529 4.879 4.350 -0.000 0.000 0.289 155 T C -0.362 174.529 174.700 0.319 0.000 1.044 155 T CA -0.801 61.338 62.100 0.066 0.000 1.023 155 T CB 2.169 71.033 68.868 -0.005 0.000 1.123 155 T HN 0.758 nan 8.240 nan 0.000 0.512 156 N N -0.003 118.834 118.700 0.230 0.000 3.124 156 N HA 0.253 4.993 4.740 -0.000 0.000 0.350 156 N C 0.900 176.378 175.510 -0.053 0.000 1.411 156 N CA -0.886 52.164 53.050 0.001 0.000 0.729 156 N CB 0.468 38.657 38.487 -0.497 0.000 1.379 156 N HN 0.451 nan 8.380 nan 0.000 0.599 157 S N -0.279 115.360 115.700 -0.103 0.000 2.428 157 S HA -0.177 4.293 4.470 -0.000 0.000 0.240 157 S C 0.460 175.032 174.600 -0.047 0.000 1.036 157 S CA 1.495 59.658 58.200 -0.062 0.000 1.009 157 S CB -0.685 62.477 63.200 -0.063 0.000 0.803 157 S HN 0.626 nan 8.310 nan 0.000 0.486 158 E N -0.643 119.522 120.200 -0.059 0.000 2.404 158 E HA 0.473 4.823 4.350 -0.000 0.000 0.264 158 E C 0.891 177.478 176.600 -0.022 0.000 0.946 158 E CA -0.503 55.875 56.400 -0.036 0.000 0.806 158 E CB 0.119 29.796 29.700 -0.039 0.000 1.334 158 E HN 0.025 nan 8.360 nan 0.000 0.429 159 G N -0.419 108.372 108.800 -0.015 0.000 2.653 159 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.212 159 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.212 159 G C 0.808 175.706 174.900 -0.003 0.000 1.138 159 G CA 0.765 45.860 45.100 -0.008 0.000 0.782 159 G HN 0.694 nan 8.290 nan 0.000 0.535 160 K N 1.224 121.628 120.400 0.006 0.000 2.472 160 K HA 0.290 4.610 4.320 -0.000 0.000 0.280 160 K C -0.572 176.092 176.600 0.107 0.000 1.028 160 K CA 0.070 56.381 56.287 0.039 0.000 1.045 160 K CB 0.087 32.601 32.500 0.023 0.000 0.902 160 K HN 0.185 nan 8.250 nan 0.000 0.478 161 D N 1.971 122.396 120.400 0.041 0.000 2.349 161 D HA 0.418 5.057 4.640 -0.000 0.000 0.232 161 D C 0.394 176.711 176.300 0.029 0.000 1.071 161 D CA -0.421 53.542 54.000 -0.062 0.000 0.832 161 D CB 0.540 41.226 40.800 -0.189 0.000 1.086 161 D HN 0.568 nan 8.370 nan 0.000 0.504 162 F N -0.846 119.128 119.950 0.040 0.000 2.767 162 F HA 0.453 4.980 4.527 -0.000 0.000 0.323 162 F C 0.119 176.088 175.800 0.282 0.000 1.091 162 F CA -0.673 57.430 58.000 0.171 0.000 1.192 162 F CB 0.338 39.473 39.000 0.226 0.000 1.056 162 F HN 0.290 nan 8.300 nan 0.000 0.571 163 c N 0.370 118.784 118.600 -0.310 0.000 3.312 163 c HA 0.787 5.356 4.570 -0.000 0.000 0.332 163 c C 0.226 174.217 174.090 -0.165 0.000 1.340 163 c CA -0.316 55.934 56.329 -0.132 0.000 1.265 163 c CB 1.178 43.616 42.510 -0.120 0.000 1.563 163 c HN 0.727 nan 8.230 nan 0.000 0.471 164 G N 0.455 109.277 108.800 0.037 0.000 2.597 164 G HA2 0.863 4.823 3.960 -0.000 0.000 0.317 164 G HA3 0.863 4.823 3.960 -0.000 0.000 0.317 164 G C -0.388 174.580 174.900 0.113 0.000 1.230 164 G CA 0.108 45.305 45.100 0.161 0.000 0.996 164 G HN 1.565 nan 8.290 nan 0.000 0.490 165 G N -2.288 106.607 108.800 0.157 0.000 2.608 165 G HA2 0.572 4.532 3.960 -0.000 0.000 0.291 165 G HA3 0.572 4.532 3.960 -0.000 0.000 0.291 165 G C -2.028 172.954 174.900 0.136 0.000 1.425 165 G CA -0.368 44.798 45.100 0.112 0.000 0.787 165 G HN 0.998 nan 8.290 nan 0.000 0.484 166 V N 0.713 120.691 119.914 0.106 0.000 2.656 166 V HA 0.410 4.530 4.120 -0.000 0.000 0.307 166 V C 0.087 176.231 176.094 0.083 0.000 1.051 166 V CA -0.654 61.716 62.300 0.118 0.000 0.893 166 V CB 1.784 33.654 31.823 0.079 0.000 0.999 166 V HN 0.681 nan 8.190 nan 0.000 0.426 167 I N 5.317 125.954 120.570 0.111 0.000 2.581 167 I HA 0.057 4.227 4.170 -0.000 0.000 0.285 167 I C 0.813 176.946 176.117 0.026 0.000 1.129 167 I CA 0.200 61.546 61.300 0.076 0.000 1.397 167 I CB 0.476 38.531 38.000 0.091 0.000 1.399 167 I HN 0.532 nan 8.210 nan 0.000 0.537 168 I N 5.540 126.101 120.570 -0.016 0.000 3.081 168 I HA 0.167 4.337 4.170 -0.000 0.000 0.274 168 I C 1.065 177.137 176.117 -0.076 0.000 1.178 168 I CA 0.823 62.054 61.300 -0.115 0.000 1.460 168 I CB -0.172 37.669 38.000 -0.266 0.000 1.137 168 I HN 0.611 nan 8.210 nan 0.000 0.443 169 R N -0.458 120.052 120.500 0.016 0.000 2.752 169 R HA 0.147 4.487 4.340 -0.000 0.000 0.271 169 R C 1.079 177.432 176.300 0.088 0.000 1.026 169 R CA -0.410 55.719 56.100 0.048 0.000 0.901 169 R CB 1.198 31.533 30.300 0.058 0.000 1.243 169 R HN 0.022 nan 8.270 nan 0.000 0.463 170 E N 0.279 120.524 120.200 0.075 0.000 2.233 170 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 170 E C 0.162 176.801 176.600 0.066 0.000 1.004 170 E CA 2.099 58.538 56.400 0.064 0.000 0.819 170 E CB -0.225 29.509 29.700 0.056 0.000 0.738 170 E HN 0.552 nan 8.360 nan 0.000 0.478 171 N N -0.720 118.037 118.700 0.095 0.000 2.240 171 N HA 0.189 4.929 4.740 -0.000 0.000 0.240 171 N C -1.175 174.202 175.510 -0.221 0.000 1.277 171 N CA -0.379 52.652 53.050 -0.033 0.000 0.873 171 N CB 0.023 38.473 38.487 -0.062 0.000 1.222 171 N HN 0.042 nan 8.380 nan 0.000 0.507 172 F N -0.177 119.759 119.950 -0.024 0.000 2.576 172 F HA 0.660 5.187 4.527 -0.000 0.000 0.313 172 F C -0.504 175.270 175.800 -0.044 0.000 1.078 172 F CA -1.057 56.921 58.000 -0.038 0.000 0.921 172 F CB 2.435 41.385 39.000 -0.082 0.000 1.232 172 F HN -0.296 nan 8.300 nan 0.000 0.459 173 V N 4.015 124.012 119.914 0.139 0.000 2.577 173 V HA 0.417 4.537 4.120 -0.000 0.000 0.303 173 V C -0.997 175.150 176.094 0.089 0.000 1.042 173 V CA -0.740 61.608 62.300 0.080 0.000 0.872 173 V CB 2.028 33.879 31.823 0.047 0.000 0.998 173 V HN 0.551 nan 8.190 nan 0.000 0.423 174 L N 4.671 125.927 121.223 0.055 0.000 2.334 174 L HA 0.901 5.241 4.340 -0.000 0.000 0.277 174 L C 0.093 177.015 176.870 0.087 0.000 1.075 174 L CA 1.096 55.982 54.840 0.076 0.000 0.804 174 L CB 1.751 43.828 42.059 0.031 0.000 1.174 174 L HN 0.919 nan 8.230 nan 0.000 0.438 175 T N 0.994 115.608 114.554 0.100 0.000 2.718 175 T HA 0.437 4.787 4.350 -0.000 0.000 0.306 175 T C -0.682 174.038 174.700 0.033 0.000 1.485 175 T CA 0.032 62.171 62.100 0.065 0.000 0.997 175 T CB 0.669 69.571 68.868 0.057 0.000 1.504 175 T HN 0.916 nan 8.240 nan 0.000 0.497 176 T N 0.806 115.356 114.554 -0.006 0.000 2.900 176 T HA 0.555 4.905 4.350 -0.000 0.000 0.307 176 T C 1.693 176.327 174.700 -0.110 0.000 1.065 176 T CA 0.139 62.196 62.100 -0.071 0.000 1.105 176 T CB 0.707 69.532 68.868 -0.071 0.000 0.979 176 T HN 0.975 nan 8.240 nan 0.000 0.544 177 A N 1.877 124.533 122.820 -0.274 0.000 1.898 177 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 177 A C 2.351 179.786 177.584 -0.248 0.000 1.181 177 A CA 1.632 53.418 52.037 -0.419 0.000 0.620 177 A CB -0.838 17.463 19.000 -1.164 0.000 0.819 177 A HN 0.994 nan 8.150 nan 0.000 0.442 178 K N -0.503 119.799 120.400 -0.163 0.000 2.044 178 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 178 K C 2.034 178.644 176.600 0.018 0.000 1.049 178 K CA 2.021 58.304 56.287 -0.006 0.000 0.927 178 K CB -0.501 32.015 32.500 0.027 0.000 0.713 178 K HN 0.549 nan 8.250 nan 0.000 0.443 179 c N 0.535 119.159 118.600 0.040 0.000 2.436 179 c HA -0.101 4.469 4.570 -0.000 0.000 0.277 179 c C 2.960 177.161 174.090 0.186 0.000 1.241 179 c CA 1.295 57.720 56.329 0.161 0.000 1.721 179 c CB -1.052 41.562 42.510 0.173 0.000 2.043 179 c HN 0.728 nan 8.230 nan 0.000 0.472 180 S N 0.804 116.570 115.700 0.109 0.000 2.462 180 S HA -0.112 4.358 4.470 -0.000 0.000 0.243 180 S C 1.363 175.997 174.600 0.056 0.000 1.003 180 S CA 1.495 59.753 58.200 0.097 0.000 0.970 180 S CB -0.652 62.572 63.200 0.039 0.000 0.762 180 S HN 0.690 nan 8.310 nan 0.000 0.510 181 L N -0.122 121.114 121.223 0.021 0.000 2.590 181 L HA 0.278 4.618 4.340 -0.000 0.000 0.227 181 L C 1.350 178.178 176.870 -0.069 0.000 1.099 181 L CA 0.027 54.862 54.840 -0.009 0.000 0.872 181 L CB -0.025 42.044 42.059 0.016 0.000 1.088 181 L HN 0.335 nan 8.230 nan 0.000 0.479 182 L N -3.341 117.795 121.223 -0.144 0.000 2.591 182 L HA 0.284 4.624 4.340 -0.000 0.000 0.228 182 L C 0.325 176.751 176.870 -0.741 0.000 1.133 182 L CA 0.647 55.260 54.840 -0.378 0.000 0.880 182 L CB -0.728 41.092 42.059 -0.398 0.000 1.033 182 L HN 0.007 nan 8.230 nan 0.000 0.450 183 H N 0.443 119.406 119.070 -0.178 0.000 2.974 183 H HA 0.432 4.988 4.556 -0.000 0.000 0.366 183 H C -0.041 175.241 175.328 -0.078 0.000 1.155 183 H CA -0.392 55.540 56.048 -0.193 0.000 1.186 183 H CB 1.904 31.429 29.762 -0.396 0.000 1.799 183 H HN 0.099 nan 8.280 nan 0.000 0.541 184 R N 0.276 120.820 120.500 0.072 0.000 2.362 184 R HA 0.174 4.514 4.340 -0.000 0.000 0.227 184 R C -0.313 176.007 176.300 0.033 0.000 0.905 184 R CA 0.087 56.208 56.100 0.035 0.000 1.067 184 R CB 0.278 30.587 30.300 0.015 0.000 1.078 184 R HN 0.056 nan 8.270 nan 0.000 0.516 185 N N 1.141 119.868 118.700 0.045 0.000 2.696 185 N HA 0.230 4.970 4.740 -0.000 0.000 0.308 185 N C -0.737 174.808 175.510 0.059 0.000 1.915 185 N CA -0.213 52.854 53.050 0.030 0.000 0.906 185 N CB 1.061 39.552 38.487 0.006 0.000 1.284 185 N HN 0.318 nan 8.380 nan 0.000 0.488 186 I N -0.212 120.417 120.570 0.099 0.000 2.692 186 I HA 0.452 4.622 4.170 -0.000 0.000 0.284 186 I C 0.764 176.922 176.117 0.069 0.000 1.159 186 I CA 0.069 61.462 61.300 0.156 0.000 1.423 186 I CB -0.037 38.074 38.000 0.184 0.000 1.380 186 I HN 0.296 nan 8.210 nan 0.000 0.580 187 T N 3.819 118.408 114.554 0.057 0.000 2.893 187 T HA 0.658 5.008 4.350 -0.000 0.000 0.293 187 T C -0.513 174.170 174.700 -0.028 0.000 1.027 187 T CA -0.565 61.538 62.100 0.004 0.000 0.988 187 T CB 1.384 70.251 68.868 -0.003 0.000 1.043 187 T HN 0.776 nan 8.240 nan 0.000 0.461 188 V N 2.350 122.241 119.914 -0.037 0.000 2.465 188 V HA 0.530 4.650 4.120 -0.000 0.000 0.279 188 V C 0.069 176.118 176.094 -0.075 0.000 1.045 188 V CA -0.434 61.835 62.300 -0.051 0.000 0.938 188 V CB 1.411 33.215 31.823 -0.031 0.000 0.986 188 V HN 0.822 nan 8.190 nan 0.000 0.467 189 K N 2.706 123.038 120.400 -0.114 0.000 2.463 189 K HA 0.584 4.904 4.320 -0.000 0.000 0.255 189 K C -0.873 175.595 176.600 -0.220 0.000 0.942 189 K CA -0.298 55.870 56.287 -0.199 0.000 0.814 189 K CB 1.807 34.152 32.500 -0.259 0.000 1.122 189 K HN 0.722 nan 8.250 nan 0.000 0.425 190 T N 2.550 116.964 114.554 -0.234 0.000 2.863 190 T HA 0.387 4.737 4.350 -0.000 0.000 0.285 190 T C -0.411 174.150 174.700 -0.231 0.000 1.009 190 T CA -0.335 61.687 62.100 -0.130 0.000 0.989 190 T CB 0.627 69.503 68.868 0.013 0.000 1.004 190 T HN 0.589 nan 8.240 nan 0.000 0.455 191 Y N 2.282 122.664 120.300 0.138 0.000 2.481 191 Y HA 0.365 4.915 4.550 -0.000 0.000 0.247 191 Y C 0.475 176.433 175.900 0.098 0.000 1.151 191 Y CA -0.824 57.337 58.100 0.101 0.000 1.238 191 Y CB 0.434 38.955 38.460 0.102 0.000 1.179 191 Y HN 0.665 nan 8.280 nan 0.000 0.524 192 F N 2.829 122.838 119.950 0.099 0.000 2.590 192 F HA -0.020 4.507 4.527 -0.000 0.000 0.389 192 F C 0.959 176.770 175.800 0.017 0.000 1.049 192 F CA 0.261 58.276 58.000 0.024 0.000 1.199 192 F CB -0.151 38.828 39.000 -0.034 0.000 1.058 192 F HN 0.285 nan 8.300 nan 0.000 0.556 193 N N 3.727 122.037 118.700 -0.650 0.000 2.727 193 N HA -0.251 4.488 4.740 -0.000 0.000 0.251 193 N C -1.042 174.364 175.510 -0.174 0.000 1.040 193 N CA 0.714 53.463 53.050 -0.502 0.000 0.712 193 N CB -0.380 37.731 38.487 -0.627 0.000 0.912 193 N HN 0.769 nan 8.380 nan 0.000 0.545 194 R N -0.252 120.199 120.500 -0.081 0.000 2.594 194 R HA 0.245 4.584 4.340 -0.000 0.000 0.265 194 R C -0.945 175.372 176.300 0.030 0.000 1.070 194 R CA -0.666 55.435 56.100 0.002 0.000 0.909 194 R CB 1.243 31.579 30.300 0.060 0.000 1.243 194 R HN 0.096 nan 8.270 nan 0.000 0.455 195 T N 1.440 116.007 114.554 0.022 0.000 2.831 195 T HA -0.088 4.262 4.350 -0.000 0.000 0.291 195 T C 1.447 176.182 174.700 0.058 0.000 0.981 195 T CA 0.579 62.692 62.100 0.021 0.000 1.174 195 T CB 0.928 69.803 68.868 0.012 0.000 0.929 195 T HN 0.635 nan 8.240 nan 0.000 0.532 196 S N 3.441 119.155 115.700 0.023 0.000 2.423 196 S HA -0.249 4.221 4.470 -0.000 0.000 0.238 196 S C 2.501 177.129 174.600 0.047 0.000 1.028 196 S CA 2.252 60.450 58.200 -0.004 0.000 1.000 196 S CB -0.461 62.683 63.200 -0.093 0.000 0.797 196 S HN 0.866 nan 8.310 nan 0.000 0.487 197 Q N 1.244 121.067 119.800 0.038 0.000 1.985 197 Q HA -0.127 4.213 4.340 -0.000 0.000 0.207 197 Q C 0.934 176.981 176.000 0.078 0.000 0.996 197 Q CA 1.777 57.604 55.803 0.041 0.000 0.851 197 Q CB -1.161 27.591 28.738 0.023 0.000 0.921 197 Q HN 0.973 nan 8.270 nan 0.000 0.418 198 D N -0.460 119.990 120.400 0.082 0.000 2.391 198 D HA 0.529 5.169 4.640 -0.000 0.000 0.245 198 D C -2.935 173.427 176.300 0.103 0.000 1.069 198 D CA -2.242 51.806 54.000 0.080 0.000 0.831 198 D CB 2.030 42.853 40.800 0.038 0.000 1.204 198 D HN 0.183 nan 8.370 nan 0.000 0.503 199 P HA 0.349 nan 4.420 nan 0.000 0.306 199 P C -0.747 176.494 177.300 -0.099 0.000 1.309 199 P CA -0.968 62.072 63.100 -0.099 0.000 0.759 199 P CB 0.650 32.053 31.700 -0.494 0.000 1.314 200 L N 0.439 121.571 121.223 -0.151 0.000 2.282 200 L HA 0.437 4.777 4.340 -0.000 0.000 0.288 200 L C -0.830 175.987 176.870 -0.089 0.000 1.033 200 L CA -0.113 54.681 54.840 -0.076 0.000 0.807 200 L CB 0.023 42.061 42.059 -0.034 0.000 1.209 200 L HN 0.153 nan 8.230 nan 0.000 0.423 201 M N 7.193 126.768 119.600 -0.041 0.000 2.227 201 M HA 0.495 4.975 4.480 -0.000 0.000 0.335 201 M C -0.870 175.439 176.300 0.016 0.000 1.053 201 M CA -0.196 55.087 55.300 -0.029 0.000 0.973 201 M CB 1.376 33.964 32.600 -0.020 0.000 1.623 201 M HN 0.459 nan 8.290 nan 0.000 0.434 202 I N 2.789 123.364 120.570 0.008 0.000 2.534 202 I HA 0.351 4.520 4.170 -0.000 0.000 0.288 202 I C -0.207 175.904 176.117 -0.010 0.000 1.077 202 I CA -0.891 60.427 61.300 0.030 0.000 1.051 202 I CB 2.488 40.509 38.000 0.035 0.000 1.234 202 I HN 0.575 nan 8.210 nan 0.000 0.425 203 K N 5.498 125.883 120.400 -0.025 0.000 2.237 203 K HA 0.433 4.753 4.320 -0.000 0.000 0.270 203 K C -0.606 175.941 176.600 -0.088 0.000 1.015 203 K CA -0.612 55.644 56.287 -0.052 0.000 0.949 203 K CB 1.243 33.706 32.500 -0.061 0.000 0.976 203 K HN 0.327 nan 8.250 nan 0.000 0.472 204 I N 3.586 124.116 120.570 -0.067 0.000 2.291 204 I HA -0.002 4.168 4.170 -0.000 0.000 0.292 204 I C 1.293 177.356 176.117 -0.089 0.000 1.064 204 I CA 0.196 61.448 61.300 -0.080 0.000 1.269 204 I CB 0.363 38.337 38.000 -0.044 0.000 1.418 204 I HN 0.715 nan 8.210 nan 0.000 0.485 205 T N 4.855 119.335 114.554 -0.123 0.000 2.708 205 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 205 T C 0.472 175.165 174.700 -0.011 0.000 1.037 205 T CA 1.662 63.702 62.100 -0.101 0.000 1.146 205 T CB -0.177 68.604 68.868 -0.146 0.000 0.865 205 T HN 0.662 nan 8.240 nan 0.000 0.435 206 H N -0.986 117.989 119.070 -0.158 0.000 3.085 206 H HA 0.524 5.080 4.556 -0.000 0.000 0.356 206 H C -1.687 173.520 175.328 -0.202 0.000 1.178 206 H CA -0.890 55.048 56.048 -0.183 0.000 1.214 206 H CB 1.708 31.330 29.762 -0.233 0.000 1.881 206 H HN -0.006 nan 8.280 nan 0.000 0.538 207 V N 5.178 124.626 119.914 -0.777 0.000 2.350 207 V HA 0.389 4.509 4.120 -0.000 0.000 0.285 207 V C -1.009 174.782 176.094 -0.505 0.000 1.014 207 V CA -0.393 61.644 62.300 -0.439 0.000 0.831 207 V CB 0.588 32.291 31.823 -0.199 0.000 1.000 207 V HN 0.949 nan 8.190 nan 0.000 0.433 208 H N 4.763 123.838 119.070 0.009 0.000 2.911 208 H HA 0.463 5.019 4.556 -0.000 0.000 0.273 208 H C 0.014 175.517 175.328 0.291 0.000 1.157 208 H CA -0.222 55.938 56.048 0.186 0.000 1.402 208 H CB 1.115 31.033 29.762 0.261 0.000 1.463 208 H HN 0.582 nan 8.280 nan 0.000 0.475 209 V N 4.241 124.337 119.914 0.304 0.000 2.498 209 V HA -0.034 4.086 4.120 -0.000 0.000 0.279 209 V C 0.832 177.111 176.094 0.308 0.000 1.048 209 V CA -0.634 61.818 62.300 0.253 0.000 0.967 209 V CB 0.708 32.598 31.823 0.111 0.000 0.988 209 V HN 0.824 nan 8.190 nan 0.000 0.473 210 H N 4.862 123.945 119.070 0.022 0.000 3.115 210 H HA -0.050 4.506 4.556 -0.000 0.000 0.324 210 H C 0.873 176.156 175.328 -0.075 0.000 1.007 210 H CA 0.379 56.202 56.048 -0.376 0.000 1.385 210 H CB 1.057 30.289 29.762 -0.884 0.000 1.351 210 H HN 0.701 nan 8.280 nan 0.000 0.592 211 M N 3.723 123.115 119.600 -0.346 0.000 2.562 211 M HA 0.107 4.586 4.480 -0.000 0.000 0.257 211 M C 1.337 177.652 176.300 0.027 0.000 1.099 211 M CA 1.087 56.341 55.300 -0.076 0.000 1.099 211 M CB 0.053 32.605 32.600 -0.080 0.000 1.427 211 M HN 0.187 nan 8.290 nan 0.000 0.489 212 R N -0.288 120.315 120.500 0.171 0.000 2.552 212 R HA 0.287 4.627 4.340 -0.000 0.000 0.314 212 R C -1.002 175.431 176.300 0.222 0.000 1.041 212 R CA -0.410 55.818 56.100 0.212 0.000 1.076 212 R CB -0.765 29.679 30.300 0.240 0.000 1.290 212 R HN 0.501 nan 8.270 nan 0.000 0.563 213 Y N 0.714 121.078 120.300 0.108 0.000 2.436 213 Y HA 0.200 4.750 4.550 -0.000 0.000 0.336 213 Y C -0.475 175.424 175.900 -0.003 0.000 1.049 213 Y CA -0.467 57.638 58.100 0.007 0.000 1.294 213 Y CB 0.544 39.001 38.460 -0.005 0.000 1.179 213 Y HN -0.001 nan 8.280 nan 0.000 0.520 214 D N 5.426 125.513 120.400 -0.522 0.000 2.469 214 D HA 0.336 4.976 4.640 -0.000 0.000 0.251 214 D C 0.369 176.270 176.300 -0.665 0.000 1.173 214 D CA 0.019 53.688 54.000 -0.552 0.000 0.882 214 D CB 1.541 42.202 40.800 -0.232 0.000 1.129 214 D HN 0.744 nan 8.370 nan 0.000 0.549 215 A N 3.930 126.239 122.820 -0.851 0.000 1.908 215 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 215 A C 1.691 179.171 177.584 -0.173 0.000 1.181 215 A CA 1.423 53.209 52.037 -0.419 0.000 0.627 215 A CB -0.267 18.605 19.000 -0.215 0.000 0.818 215 A HN 0.631 nan 8.150 nan 0.000 0.445 216 D N 0.212 120.514 120.400 -0.164 0.000 2.103 216 D HA -0.138 4.502 4.640 -0.000 0.000 0.190 216 D C 2.098 178.353 176.300 -0.076 0.000 0.997 216 D CA 1.889 55.833 54.000 -0.093 0.000 0.833 216 D CB -0.501 40.248 40.800 -0.085 0.000 0.961 216 D HN 0.438 nan 8.370 nan 0.000 0.447 217 A N 0.004 122.769 122.820 -0.092 0.000 2.209 217 A HA 0.249 4.569 4.320 -0.000 0.000 0.212 217 A C 1.826 179.383 177.584 -0.044 0.000 1.158 217 A CA 1.357 53.356 52.037 -0.063 0.000 0.742 217 A CB -0.534 18.427 19.000 -0.064 0.000 0.790 217 A HN 0.328 nan 8.150 nan 0.000 0.472 218 G N 0.102 108.875 108.800 -0.045 0.000 2.233 218 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.270 218 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.270 218 G C -0.059 174.860 174.900 0.032 0.000 1.011 218 G CA 0.650 45.755 45.100 0.009 0.000 0.762 218 G HN 1.032 nan 8.290 nan 0.000 0.511 219 E N -0.634 119.571 120.200 0.010 0.000 2.191 219 E HA 0.593 4.943 4.350 -0.000 0.000 0.278 219 E C 0.517 177.159 176.600 0.069 0.000 0.972 219 E CA -0.784 55.630 56.400 0.023 0.000 0.804 219 E CB 0.772 30.467 29.700 -0.009 0.000 1.110 219 E HN 0.007 nan 8.360 nan 0.000 0.394 220 N N 1.634 120.347 118.700 0.022 0.000 2.754 220 N HA -0.167 4.572 4.740 -0.000 0.000 0.248 220 N C -1.111 174.330 175.510 -0.115 0.000 1.093 220 N CA 1.167 54.132 53.050 -0.142 0.000 0.699 220 N CB -1.296 37.032 38.487 -0.266 0.000 1.016 220 N HN 0.731 nan 8.380 nan 0.000 0.552 221 D N 0.821 121.192 120.400 -0.048 0.000 2.545 221 D HA 0.368 5.008 4.640 -0.000 0.000 0.227 221 D C -0.591 175.515 176.300 -0.324 0.000 1.150 221 D CA 0.091 53.984 54.000 -0.179 0.000 1.046 221 D CB -0.099 40.694 40.800 -0.013 0.000 1.098 221 D HN 0.224 nan 8.370 nan 0.000 0.502 222 L N 1.467 122.432 121.223 -0.429 0.000 2.505 222 L HA 0.496 4.836 4.340 -0.000 0.000 0.259 222 L C -1.033 175.800 176.870 -0.063 0.000 0.952 222 L CA -0.429 54.249 54.840 -0.269 0.000 0.840 222 L CB 2.294 44.068 42.059 -0.475 0.000 1.358 222 L HN 0.069 nan 8.230 nan 0.000 0.409 223 S N 2.962 118.780 115.700 0.198 0.000 2.546 223 S HA 0.773 5.242 4.470 -0.000 0.000 0.274 223 S C -1.301 173.541 174.600 0.403 0.000 1.121 223 S CA -0.601 57.817 58.200 0.363 0.000 0.887 223 S CB 2.001 65.281 63.200 0.133 0.000 1.094 223 S HN 0.454 nan 8.310 nan 0.000 0.474 224 L N 2.436 123.899 121.223 0.400 0.000 2.322 224 L HA 0.584 4.924 4.340 -0.000 0.000 0.281 224 L C -1.122 175.937 176.870 0.316 0.000 1.014 224 L CA -0.578 54.430 54.840 0.280 0.000 0.815 224 L CB 1.091 43.211 42.059 0.100 0.000 1.247 224 L HN 0.404 nan 8.230 nan 0.000 0.421 225 L N 3.442 124.806 121.223 0.234 0.000 2.298 225 L HA 0.409 4.749 4.340 -0.000 0.000 0.284 225 L C 0.036 176.856 176.870 -0.083 0.000 1.013 225 L CA -0.438 54.453 54.840 0.083 0.000 0.824 225 L CB 1.711 43.791 42.059 0.036 0.000 1.221 225 L HN 0.617 nan 8.230 nan 0.000 0.418 226 E N 4.609 124.690 120.200 -0.199 0.000 2.180 226 E HA 0.324 4.673 4.350 -0.000 0.000 0.283 226 E C -0.954 175.432 176.600 -0.356 0.000 1.061 226 E CA -0.551 55.524 56.400 -0.541 0.000 0.861 226 E CB 0.827 30.332 29.700 -0.324 0.000 1.056 226 E HN 0.500 nan 8.360 nan 0.000 0.407 227 L N 4.488 125.480 121.223 -0.385 0.000 2.371 227 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 227 L C 1.655 178.362 176.870 -0.272 0.000 1.124 227 L CA -0.131 54.568 54.840 -0.236 0.000 0.816 227 L CB 1.049 43.020 42.059 -0.146 0.000 1.129 227 L HN 0.763 nan 8.230 nan 0.000 0.448 228 E N 2.354 122.367 120.200 -0.312 0.000 2.077 228 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 228 E C -0.472 175.660 176.600 -0.780 0.000 0.989 228 E CA 1.294 57.335 56.400 -0.597 0.000 0.800 228 E CB 0.263 29.555 29.700 -0.679 0.000 0.746 228 E HN 0.530 nan 8.360 nan 0.000 0.452 229 W N -0.017 121.252 121.300 -0.052 0.000 2.864 229 W HA 0.389 5.049 4.660 -0.000 0.000 0.343 229 W C -2.303 174.190 176.519 -0.042 0.000 1.109 229 W CA -2.710 54.612 57.345 -0.040 0.000 1.192 229 W CB 0.941 30.384 29.460 -0.027 0.000 1.426 229 W HN -0.128 nan 8.180 nan 0.000 0.529 230 P HA 0.099 nan 4.420 nan 0.000 0.272 230 P C -0.302 177.065 177.300 0.112 0.000 1.223 230 P CA 0.000 63.176 63.100 0.127 0.000 0.784 230 P CB 0.749 32.518 31.700 0.114 0.000 0.923 231 I N 2.743 123.357 120.570 0.072 0.000 2.452 231 I HA -0.002 4.168 4.170 -0.000 0.000 0.287 231 I C 1.085 177.232 176.117 0.049 0.000 1.079 231 I CA -0.070 61.265 61.300 0.059 0.000 1.387 231 I CB 0.313 38.338 38.000 0.043 0.000 1.404 231 I HN 0.187 nan 8.210 nan 0.000 0.522 232 Q N 6.499 126.326 119.800 0.045 0.000 2.736 232 Q HA 0.059 4.399 4.340 -0.000 0.000 0.234 232 Q C -0.127 175.898 176.000 0.042 0.000 1.354 232 Q CA -0.083 55.741 55.803 0.034 0.000 0.891 232 Q CB -0.057 28.695 28.738 0.022 0.000 1.665 232 Q HN 0.673 nan 8.270 nan 0.000 0.563 233 c N -0.060 118.561 118.600 0.035 0.000 2.382 233 c HA 0.525 5.095 4.570 -0.000 0.000 0.363 233 c C -1.030 173.080 174.090 0.034 0.000 1.213 233 c CA -1.590 54.760 56.329 0.035 0.000 2.363 233 c CB 0.241 42.761 42.510 0.017 0.000 2.397 233 c HN 0.480 nan 8.230 nan 0.000 0.573 234 P HA 0.185 nan 4.420 nan 0.000 0.249 234 P C 1.479 178.864 177.300 0.142 0.000 1.229 234 P CA 0.924 64.064 63.100 0.066 0.000 0.788 234 P CB -0.103 31.638 31.700 0.068 0.000 1.072 235 G N 1.204 110.078 108.800 0.124 0.000 2.524 235 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 235 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 235 G C 1.617 176.660 174.900 0.238 0.000 1.239 235 G CA 0.837 46.029 45.100 0.154 0.000 0.798 235 G HN 0.293 nan 8.290 nan 0.000 0.557 236 A N -0.380 122.536 122.820 0.161 0.000 2.019 236 A HA 0.478 4.798 4.320 -0.000 0.000 0.219 236 A C 1.381 179.102 177.584 0.228 0.000 1.164 236 A CA 1.969 54.108 52.037 0.169 0.000 0.644 236 A CB -0.455 18.598 19.000 0.088 0.000 0.805 236 A HN 1.573 nan 8.150 nan 0.000 0.449 237 G N -2.775 106.088 108.800 0.104 0.000 2.325 237 G HA2 0.488 4.448 3.960 -0.000 0.000 0.295 237 G HA3 0.488 4.448 3.960 -0.000 0.000 0.295 237 G C -1.975 172.807 174.900 -0.196 0.000 1.274 237 G CA -0.011 44.976 45.100 -0.188 0.000 0.857 237 G HN 1.040 nan 8.290 nan 0.000 0.499 238 L N 0.636 121.735 121.223 -0.206 0.000 2.705 238 L HA 0.628 4.967 4.340 -0.000 0.000 0.260 238 L C -2.539 174.394 176.870 0.105 0.000 0.921 238 L CA -1.234 53.577 54.840 -0.049 0.000 0.948 238 L CB 2.484 44.502 42.059 -0.068 0.000 1.427 238 L HN 0.452 nan 8.230 nan 0.000 0.432 239 P HA 0.086 nan 4.420 nan 0.000 0.268 239 P C -0.460 176.882 177.300 0.070 0.000 1.205 239 P CA 0.114 63.265 63.100 0.085 0.000 0.771 239 P CB 1.408 33.123 31.700 0.026 0.000 0.858 240 V N 3.971 123.831 119.914 -0.089 0.000 2.953 240 V HA 0.125 4.245 4.120 -0.000 0.000 0.304 240 V C 0.065 175.977 176.094 -0.304 0.000 1.073 240 V CA -0.349 61.648 62.300 -0.504 0.000 1.064 240 V CB 1.063 32.313 31.823 -0.954 0.000 1.047 240 V HN 0.674 nan 8.190 nan 0.000 0.478 241 c N 3.596 121.978 118.600 -0.364 0.000 2.536 241 c HA 0.462 5.031 4.570 -0.000 0.000 0.396 241 c C 0.657 174.763 174.090 0.026 0.000 1.279 241 c CA -0.142 56.068 56.329 -0.200 0.000 2.148 241 c CB 0.362 42.527 42.510 -0.575 0.000 2.584 241 c HN 0.967 nan 8.230 nan 0.000 0.579 242 T N 4.896 119.533 114.554 0.137 0.000 2.758 242 T HA 0.558 4.907 4.350 -0.000 0.000 0.285 242 T C -2.538 172.352 174.700 0.316 0.000 0.981 242 T CA -1.185 61.041 62.100 0.210 0.000 0.965 242 T CB 0.777 69.720 68.868 0.124 0.000 0.927 242 T HN 0.578 nan 8.240 nan 0.000 0.448 243 P HA 0.349 nan 4.420 nan 0.000 0.287 243 P C -0.519 176.794 177.300 0.022 0.000 1.270 243 P CA -0.728 62.513 63.100 0.235 0.000 0.844 243 P CB 0.700 32.557 31.700 0.261 0.000 1.068 244 E N 2.053 122.090 120.200 -0.272 0.000 2.373 244 E HA -0.031 4.319 4.350 -0.000 0.000 0.267 244 E C 0.970 177.528 176.600 -0.070 0.000 1.032 244 E CA -0.118 56.082 56.400 -0.333 0.000 0.889 244 E CB 0.725 29.991 29.700 -0.723 0.000 0.984 244 E HN 0.406 nan 8.360 nan 0.000 0.425 245 K N 3.803 124.158 120.400 -0.075 0.000 2.000 245 K HA -0.254 4.066 4.320 -0.000 0.000 0.218 245 K C 1.138 177.734 176.600 -0.006 0.000 1.053 245 K CA 2.308 58.572 56.287 -0.038 0.000 0.946 245 K CB -0.030 32.431 32.500 -0.064 0.000 0.723 245 K HN 0.483 nan 8.250 nan 0.000 0.446 246 D N -0.138 120.248 120.400 -0.024 0.000 2.097 246 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 246 D C 1.754 178.068 176.300 0.023 0.000 0.989 246 D CA 1.166 55.148 54.000 -0.029 0.000 0.827 246 D CB -0.427 40.281 40.800 -0.153 0.000 0.966 246 D HN 0.286 nan 8.370 nan 0.000 0.456 247 F N 1.817 121.694 119.950 -0.122 0.000 2.091 247 F HA -0.264 4.262 4.527 -0.000 0.000 0.299 247 F C 2.124 177.831 175.800 -0.155 0.000 1.103 247 F CA 2.104 60.027 58.000 -0.128 0.000 1.228 247 F CB -0.185 38.785 39.000 -0.050 0.000 0.984 247 F HN -0.055 nan 8.300 nan 0.000 0.477 248 A N -0.463 122.327 122.820 -0.049 0.000 2.066 248 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 248 A C 1.887 179.342 177.584 -0.215 0.000 1.157 248 A CA 1.517 53.447 52.037 -0.178 0.000 0.670 248 A CB -0.599 18.410 19.000 0.015 0.000 0.804 248 A HN 0.641 nan 8.150 nan 0.000 0.453 249 E N -2.273 117.852 120.200 -0.126 0.000 2.498 249 E HA 0.092 4.442 4.350 -0.000 0.000 0.203 249 E C 0.625 177.098 176.600 -0.213 0.000 1.013 249 E CA 0.108 56.418 56.400 -0.151 0.000 0.927 249 E CB 0.215 29.865 29.700 -0.083 0.000 1.012 249 E HN 0.766 nan 8.360 nan 0.000 0.482 250 H N -0.784 118.135 119.070 -0.250 0.000 2.657 250 H HA 0.076 4.632 4.556 -0.000 0.000 0.262 250 H C 1.500 176.666 175.328 -0.270 0.000 0.965 250 H CA 0.560 56.470 56.048 -0.230 0.000 1.184 250 H CB 0.627 30.272 29.762 -0.195 0.000 1.443 250 H HN 0.056 nan 8.280 nan 0.000 0.462 251 L N -2.290 118.766 121.223 -0.278 0.000 2.717 251 L HA 0.343 4.683 4.340 -0.000 0.000 0.239 251 L C 1.233 177.880 176.870 -0.371 0.000 1.086 251 L CA 0.717 55.363 54.840 -0.323 0.000 0.897 251 L CB -0.401 41.456 42.059 -0.337 0.000 1.214 251 L HN 0.069 nan 8.230 nan 0.000 0.508 252 L N -0.127 120.792 121.223 -0.507 0.000 2.013 252 L HA 0.051 4.391 4.340 -0.000 0.000 0.204 252 L C 2.583 179.327 176.870 -0.209 0.000 1.081 252 L CA 1.435 56.048 54.840 -0.377 0.000 0.751 252 L CB -0.322 41.470 42.059 -0.444 0.000 0.901 252 L HN 0.171 nan 8.230 nan 0.000 0.440 253 I N 0.072 120.511 120.570 -0.218 0.000 2.252 253 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 253 I C -0.454 175.582 176.117 -0.136 0.000 1.102 253 I CA 1.242 62.438 61.300 -0.173 0.000 1.385 253 I CB -1.344 36.479 38.000 -0.295 0.000 1.064 253 I HN 0.289 nan 8.210 nan 0.000 0.414 254 P HA -0.010 nan 4.420 nan 0.000 0.222 254 P C 1.400 178.645 177.300 -0.091 0.000 1.157 254 P CA 1.096 64.120 63.100 -0.128 0.000 0.816 254 P CB 0.032 31.631 31.700 -0.168 0.000 0.813 255 R N -0.658 119.781 120.500 -0.102 0.000 2.290 255 R HA 0.183 4.523 4.340 -0.000 0.000 0.197 255 R C 0.504 176.776 176.300 -0.046 0.000 0.913 255 R CA 0.779 56.835 56.100 -0.073 0.000 1.040 255 R CB 0.132 30.380 30.300 -0.087 0.000 0.992 255 R HN 0.294 nan 8.270 nan 0.000 0.500 256 T N -2.108 112.420 114.554 -0.042 0.000 2.883 256 T HA 0.443 4.793 4.350 -0.000 0.000 0.301 256 T C -0.383 174.326 174.700 0.015 0.000 1.158 256 T CA -0.974 61.117 62.100 -0.014 0.000 1.007 256 T CB 2.493 71.349 68.868 -0.021 0.000 1.186 256 T HN -0.097 nan 8.240 nan 0.000 0.499 257 R N -0.057 120.466 120.500 0.038 0.000 2.582 257 R HA 0.633 4.973 4.340 -0.000 0.000 0.271 257 R C 0.656 177.023 176.300 0.112 0.000 1.078 257 R CA -0.154 55.990 56.100 0.072 0.000 1.127 257 R CB 0.766 31.112 30.300 0.077 0.000 1.038 257 R HN 0.916 nan 8.270 nan 0.000 0.500 258 G N 1.383 110.268 108.800 0.141 0.000 2.600 258 G HA2 0.589 4.549 3.960 -0.000 0.000 0.303 258 G HA3 0.589 4.549 3.960 -0.000 0.000 0.303 258 G C -1.153 173.865 174.900 0.197 0.000 1.253 258 G CA -0.865 44.360 45.100 0.209 0.000 0.974 258 G HN 0.535 nan 8.290 nan 0.000 0.483 259 L N -1.094 120.265 121.223 0.228 0.000 2.365 259 L HA 0.736 5.075 4.340 -0.000 0.000 0.273 259 L C -0.960 175.946 176.870 0.060 0.000 1.000 259 L CA -1.062 53.856 54.840 0.129 0.000 0.819 259 L CB 2.277 44.404 42.059 0.114 0.000 1.284 259 L HN 0.424 nan 8.230 nan 0.000 0.418 260 L N 4.166 125.386 121.223 -0.006 0.000 2.352 260 L HA 0.313 4.653 4.340 -0.000 0.000 0.272 260 L C 0.252 177.028 176.870 -0.157 0.000 1.109 260 L CA -0.207 54.557 54.840 -0.127 0.000 0.952 260 L CB 0.795 42.702 42.059 -0.253 0.000 1.314 260 L HN 0.964 nan 8.230 nan 0.000 0.427 261 S N 2.292 117.926 115.700 -0.109 0.000 2.489 261 S HA 0.836 5.306 4.470 -0.000 0.000 0.277 261 S C 0.222 174.696 174.600 -0.209 0.000 1.230 261 S CA -0.071 58.045 58.200 -0.139 0.000 1.053 261 S CB 1.896 65.016 63.200 -0.133 0.000 0.955 261 S HN 0.744 nan 8.310 nan 0.000 0.488 262 G N 1.605 110.242 108.800 -0.271 0.000 2.529 262 G HA2 0.593 4.552 3.960 -0.000 0.000 0.238 262 G HA3 0.593 4.552 3.960 -0.000 0.000 0.238 262 G C -2.295 172.264 174.900 -0.567 0.000 1.207 262 G CA -0.809 44.050 45.100 -0.402 0.000 0.928 262 G HN 0.771 nan 8.290 nan 0.000 0.495 263 W N -0.644 120.798 121.300 0.236 0.000 3.213 263 W HA 0.819 5.479 4.660 -0.000 0.000 0.318 263 W C 0.027 176.625 176.519 0.132 0.000 1.248 263 W CA -1.068 56.358 57.345 0.135 0.000 1.187 263 W CB 1.158 30.684 29.460 0.111 0.000 1.403 263 W HN 0.915 nan 8.180 nan 0.000 0.556 264 A N 1.205 124.188 122.820 0.272 0.000 2.302 264 A HA 1.055 5.375 4.320 -0.000 0.000 0.285 264 A C 0.030 177.733 177.584 0.198 0.000 1.105 264 A CA -0.017 52.134 52.037 0.190 0.000 0.816 264 A CB 0.615 19.652 19.000 0.061 0.000 1.067 264 A HN 1.362 nan 8.150 nan 0.000 0.489 265 R N -0.833 119.775 120.500 0.180 0.000 2.692 265 R HA 0.666 5.005 4.340 -0.000 0.000 0.269 265 R C -0.574 175.528 176.300 -0.330 0.000 1.030 265 R CA -0.044 56.009 56.100 -0.078 0.000 0.882 265 R CB 0.083 30.321 30.300 -0.104 0.000 1.250 265 R HN 2.103 nan 8.270 nan 0.000 0.465 266 N N 0.125 118.538 118.700 -0.477 0.000 2.645 266 N HA 0.625 5.365 4.740 -0.000 0.000 0.233 266 N C 0.359 175.759 175.510 -0.183 0.000 1.058 266 N CA 0.070 52.891 53.050 -0.380 0.000 0.942 266 N CB 1.298 39.519 38.487 -0.443 0.000 1.210 266 N HN 1.782 nan 8.380 nan 0.000 0.512 267 G N -1.268 107.467 108.800 -0.109 0.000 2.489 267 G HA2 0.949 4.909 3.960 -0.000 0.000 0.291 267 G HA3 0.949 4.909 3.960 -0.000 0.000 0.291 267 G C -0.301 174.584 174.900 -0.024 0.000 1.487 267 G CA 0.672 45.735 45.100 -0.061 0.000 0.795 267 G HN 1.225 nan 8.290 nan 0.000 0.513 268 T N -2.907 111.636 114.554 -0.019 0.000 2.661 268 T HA 0.703 5.053 4.350 -0.000 0.000 0.303 268 T C 0.108 174.803 174.700 -0.009 0.000 1.658 268 T CA 0.974 63.073 62.100 -0.001 0.000 0.974 268 T CB -0.067 68.802 68.868 0.002 0.000 1.857 268 T HN 1.568 nan 8.240 nan 0.000 0.475 269 D N -0.391 120.005 120.400 -0.007 0.000 2.587 269 D HA 0.682 5.322 4.640 -0.000 0.000 0.233 269 D C 1.391 177.678 176.300 -0.021 0.000 1.213 269 D CA 0.944 54.936 54.000 -0.014 0.000 0.827 269 D CB -0.873 39.921 40.800 -0.011 0.000 1.006 269 D HN 2.465 nan 8.370 nan 0.000 0.490 270 L N -2.287 118.920 121.223 -0.025 0.000 3.600 270 L HA 0.306 4.646 4.340 -0.000 0.000 0.424 270 L C 0.844 177.688 176.870 -0.043 0.000 1.260 270 L CA 0.972 55.794 54.840 -0.030 0.000 0.883 270 L CB -1.855 40.188 42.059 -0.026 0.000 1.895 270 L HN 1.709 nan 8.230 nan 0.000 0.827 271 G N -3.006 105.764 108.800 -0.050 0.000 2.488 271 G HA2 0.865 4.824 3.960 -0.000 0.000 0.301 271 G HA3 0.865 4.824 3.960 -0.000 0.000 0.301 271 G C -0.324 174.525 174.900 -0.084 0.000 1.339 271 G CA 0.444 45.491 45.100 -0.089 0.000 0.803 271 G HN 2.216 nan 8.290 nan 0.000 0.482 272 N N -0.004 118.601 118.700 -0.159 0.000 2.817 272 N HA 0.542 5.281 4.740 -0.000 0.000 0.234 272 N C 0.245 175.829 175.510 0.124 0.000 1.066 272 N CA 0.113 53.144 53.050 -0.032 0.000 0.926 272 N CB 0.916 39.248 38.487 -0.260 0.000 1.176 272 N HN 1.315 nan 8.380 nan 0.000 0.506 273 S N 1.188 117.000 115.700 0.187 0.000 2.592 273 S HA 0.405 4.875 4.470 -0.000 0.000 0.305 273 S C -0.158 174.544 174.600 0.170 0.000 1.118 273 S CA -0.556 57.724 58.200 0.133 0.000 1.075 273 S CB 0.205 63.446 63.200 0.068 0.000 1.107 273 S HN 0.576 nan 8.310 nan 0.000 0.503 274 L N 4.752 126.004 121.223 0.049 0.000 2.433 274 L HA 0.365 4.705 4.340 -0.000 0.000 0.275 274 L C 0.390 177.160 176.870 -0.167 0.000 1.128 274 L CA 0.640 55.321 54.840 -0.266 0.000 0.875 274 L CB 0.322 42.113 42.059 -0.447 0.000 1.171 274 L HN 0.839 nan 8.230 nan 0.000 0.463 275 T N 1.165 115.637 114.554 -0.136 0.000 2.770 275 T HA 0.637 4.987 4.350 -0.000 0.000 0.283 275 T C 0.235 174.936 174.700 0.003 0.000 0.988 275 T CA -0.264 61.806 62.100 -0.049 0.000 0.957 275 T CB 0.844 69.696 68.868 -0.027 0.000 0.930 275 T HN 0.727 nan 8.240 nan 0.000 0.443 276 T N 1.439 115.989 114.554 -0.007 0.000 2.897 276 T HA 0.805 5.154 4.350 -0.000 0.000 0.278 276 T C -0.244 174.498 174.700 0.071 0.000 0.981 276 T CA -1.089 61.020 62.100 0.016 0.000 0.973 276 T CB 1.237 70.083 68.868 -0.036 0.000 1.092 276 T HN 0.836 nan 8.240 nan 0.000 0.543 277 R N 0.599 121.144 120.500 0.074 0.000 2.808 277 R HA 0.369 4.709 4.340 -0.000 0.000 0.254 277 R C -3.223 173.126 176.300 0.082 0.000 1.145 277 R CA -1.205 54.952 56.100 0.094 0.000 1.066 277 R CB 1.905 32.301 30.300 0.160 0.000 1.268 277 R HN 0.478 nan 8.270 nan 0.000 0.447 278 P HA 0.129 nan 4.420 nan 0.000 0.271 278 P C -1.085 176.266 177.300 0.084 0.000 1.218 278 P CA -0.404 62.751 63.100 0.091 0.000 0.780 278 P CB 0.847 32.599 31.700 0.086 0.000 0.901 279 V N -0.844 119.122 119.914 0.087 0.000 3.049 279 V HA 0.876 4.996 4.120 -0.000 0.000 0.309 279 V C -0.594 175.551 176.094 0.085 0.000 1.148 279 V CA -0.811 61.536 62.300 0.079 0.000 0.990 279 V CB 1.893 33.752 31.823 0.061 0.000 1.039 279 V HN 0.622 nan 8.190 nan 0.000 0.430 280 T N 0.485 115.087 114.554 0.080 0.000 2.916 280 T HA 0.671 5.021 4.350 -0.000 0.000 0.292 280 T C -0.272 174.481 174.700 0.089 0.000 1.055 280 T CA -0.724 61.422 62.100 0.077 0.000 1.009 280 T CB 1.799 70.702 68.868 0.059 0.000 1.118 280 T HN 0.965 nan 8.240 nan 0.000 0.497 281 L N 1.960 123.238 121.223 0.092 0.000 2.559 281 L HA 0.265 4.605 4.340 -0.000 0.000 0.282 281 L C -0.662 176.256 176.870 0.081 0.000 1.232 281 L CA -0.123 54.785 54.840 0.112 0.000 0.885 281 L CB 0.449 42.541 42.059 0.056 0.000 1.131 281 L HN 0.529 nan 8.230 nan 0.000 0.498 282 V N 4.729 124.697 119.914 0.090 0.000 2.417 282 V HA 0.193 4.312 4.120 -0.000 0.000 0.291 282 V C -0.173 175.953 176.094 0.053 0.000 1.024 282 V CA -0.979 61.356 62.300 0.058 0.000 0.861 282 V CB 1.667 33.516 31.823 0.043 0.000 0.985 282 V HN 0.675 nan 8.190 nan 0.000 0.436 283 E N 3.687 123.906 120.200 0.033 0.000 2.493 283 E HA 0.001 4.351 4.350 -0.000 0.000 0.255 283 E C 1.430 178.043 176.600 0.022 0.000 0.999 283 E CA 0.538 56.950 56.400 0.020 0.000 0.934 283 E CB 0.709 30.414 29.700 0.009 0.000 0.940 283 E HN 0.858 nan 8.360 nan 0.000 0.473 284 G N 3.735 112.549 108.800 0.024 0.000 2.507 284 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.221 284 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.221 284 G C 1.510 176.417 174.900 0.012 0.000 1.119 284 G CA 1.376 46.490 45.100 0.023 0.000 0.751 284 G HN 0.687 nan 8.290 nan 0.000 0.574 285 E N 1.550 121.755 120.200 0.007 0.000 2.005 285 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 285 E C 2.115 178.719 176.600 0.007 0.000 1.010 285 E CA 1.890 58.292 56.400 0.005 0.000 0.825 285 E CB -0.983 28.718 29.700 0.003 0.000 0.769 285 E HN 0.744 nan 8.360 nan 0.000 0.456 286 E N -0.385 119.821 120.200 0.011 0.000 2.049 286 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 286 E C 2.399 179.006 176.600 0.012 0.000 1.007 286 E CA 1.280 57.689 56.400 0.015 0.000 0.809 286 E CB -0.834 28.878 29.700 0.021 0.000 0.749 286 E HN 0.610 nan 8.360 nan 0.000 0.450 287 c N 1.500 120.106 118.600 0.010 0.000 2.396 287 c HA -0.173 4.397 4.570 -0.000 0.000 0.279 287 c C 2.713 176.800 174.090 -0.005 0.000 1.229 287 c CA 1.305 57.634 56.329 -0.000 0.000 1.801 287 c CB -1.623 40.889 42.510 0.002 0.000 2.050 287 c HN 0.594 nan 8.230 nan 0.000 0.491 288 G N -0.487 108.313 108.800 -0.000 0.000 2.587 288 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 288 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 288 G C 1.433 176.332 174.900 -0.002 0.000 1.240 288 G CA 1.370 46.469 45.100 -0.002 0.000 0.794 288 G HN 0.599 nan 8.290 nan 0.000 0.580 289 Q N -0.106 119.695 119.800 0.002 0.000 2.030 289 Q HA -0.056 4.284 4.340 -0.000 0.000 0.204 289 Q C 2.888 178.890 176.000 0.005 0.000 0.986 289 Q CA 1.433 57.239 55.803 0.005 0.000 0.843 289 Q CB -0.888 27.855 28.738 0.009 0.000 0.904 289 Q HN 0.306 nan 8.270 nan 0.000 0.420 290 V N 0.096 120.013 119.914 0.006 0.000 2.527 290 V HA -0.246 3.873 4.120 -0.000 0.000 0.255 290 V C 1.714 177.801 176.094 -0.012 0.000 1.081 290 V CA 1.679 63.982 62.300 0.006 0.000 1.092 290 V CB -0.416 31.410 31.823 0.005 0.000 0.673 290 V HN 0.312 nan 8.190 nan 0.000 0.470 291 L N -1.010 120.202 121.223 -0.019 0.000 2.731 291 L HA 0.312 4.652 4.340 -0.000 0.000 0.240 291 L C 1.121 177.982 176.870 -0.014 0.000 1.120 291 L CA 0.307 55.131 54.840 -0.026 0.000 0.913 291 L CB -0.072 41.963 42.059 -0.040 0.000 1.213 291 L HN 0.489 nan 8.230 nan 0.000 0.515 292 N N 0.844 119.540 118.700 -0.008 0.000 2.738 292 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 292 N C -1.083 174.423 175.510 -0.008 0.000 1.047 292 N CA 0.016 53.063 53.050 -0.005 0.000 0.707 292 N CB -0.374 38.113 38.487 -0.001 0.000 0.937 292 N HN 0.084 nan 8.380 nan 0.000 0.545 293 V N 0.378 120.286 119.914 -0.010 0.000 3.049 293 V HA 0.413 4.533 4.120 -0.000 0.000 0.309 293 V C 0.282 176.370 176.094 -0.010 0.000 1.148 293 V CA -0.601 61.692 62.300 -0.012 0.000 0.990 293 V CB 1.758 33.570 31.823 -0.018 0.000 1.039 293 V HN 0.260 nan 8.190 nan 0.000 0.430 294 T N 2.398 116.946 114.554 -0.010 0.000 2.744 294 T HA 0.498 4.848 4.350 -0.000 0.000 0.291 294 T C -0.569 174.127 174.700 -0.006 0.000 0.957 294 T CA -0.313 61.783 62.100 -0.008 0.000 1.002 294 T CB 0.649 69.512 68.868 -0.008 0.000 0.919 294 T HN 0.474 nan 8.240 nan 0.000 0.468 295 V N 7.416 127.329 119.914 -0.002 0.000 2.356 295 V HA 0.260 4.380 4.120 -0.000 0.000 0.258 295 V C 1.464 177.562 176.094 0.006 0.000 1.065 295 V CA -0.739 61.564 62.300 0.004 0.000 0.935 295 V CB -0.413 31.418 31.823 0.013 0.000 1.061 295 V HN 1.107 nan 8.190 nan 0.000 0.484 296 T N 1.056 115.613 114.554 0.005 0.000 2.619 296 T HA -0.030 4.320 4.350 -0.000 0.000 0.330 296 T C 1.224 175.927 174.700 0.005 0.000 1.037 296 T CA 0.548 62.648 62.100 0.000 0.000 1.005 296 T CB 0.576 69.443 68.868 -0.003 0.000 1.084 296 T HN 0.526 nan 8.240 nan 0.000 0.521 297 T N -0.844 113.704 114.554 -0.010 0.000 3.129 297 T HA 0.169 4.519 4.350 -0.000 0.000 0.251 297 T C 1.288 175.975 174.700 -0.022 0.000 1.117 297 T CA 0.121 62.210 62.100 -0.019 0.000 1.034 297 T CB -0.437 68.409 68.868 -0.038 0.000 0.968 297 T HN 0.549 nan 8.240 nan 0.000 0.526 298 R N 1.144 121.643 120.500 -0.002 0.000 2.629 298 R HA 0.210 4.550 4.340 -0.000 0.000 0.386 298 R C -0.283 176.084 176.300 0.112 0.000 1.071 298 R CA -0.048 56.063 56.100 0.017 0.000 1.104 298 R CB 0.948 31.232 30.300 -0.026 0.000 1.370 298 R HN 0.339 nan 8.270 nan 0.000 0.574 299 T N -1.949 112.673 114.554 0.114 0.000 2.900 299 T HA 0.571 4.920 4.350 -0.000 0.000 0.303 299 T C -0.795 174.031 174.700 0.209 0.000 1.142 299 T CA -0.838 61.344 62.100 0.137 0.000 1.007 299 T CB 1.746 70.640 68.868 0.044 0.000 1.156 299 T HN 0.209 nan 8.240 nan 0.000 0.490 300 Y N -2.008 118.292 120.300 -0.002 0.000 2.728 300 Y HA 0.825 5.375 4.550 -0.000 0.000 0.330 300 Y C -1.242 174.651 175.900 -0.010 0.000 1.234 300 Y CA -1.554 56.540 58.100 -0.010 0.000 1.070 300 Y CB 0.585 39.037 38.460 -0.013 0.000 1.300 300 Y HN 0.889 nan 8.280 nan 0.000 0.467 301 c N 1.366 119.958 118.600 -0.014 0.000 2.562 301 c HA 0.743 5.313 4.570 -0.000 0.000 0.332 301 c C -0.779 173.285 174.090 -0.043 0.000 1.201 301 c CA -0.454 55.810 56.329 -0.109 0.000 1.803 301 c CB 1.584 44.070 42.510 -0.039 0.000 2.328 301 c HN 0.756 nan 8.230 nan 0.000 0.500 302 E N 0.618 120.771 120.200 -0.079 0.000 2.416 302 E HA 0.669 5.018 4.350 -0.000 0.000 0.273 302 E C -1.145 175.454 176.600 -0.002 0.000 0.935 302 E CA -0.674 55.719 56.400 -0.012 0.000 0.784 302 E CB 2.591 32.267 29.700 -0.040 0.000 1.301 302 E HN 0.839 nan 8.360 nan 0.000 0.454 303 R N -1.589 118.938 120.500 0.045 0.000 2.710 303 R HA 0.633 4.973 4.340 -0.000 0.000 0.270 303 R C -0.090 176.275 176.300 0.108 0.000 1.021 303 R CA -0.622 55.529 56.100 0.084 0.000 0.889 303 R CB 1.123 31.507 30.300 0.141 0.000 1.243 303 R HN 0.574 nan 8.270 nan 0.000 0.464 304 S N -0.854 114.932 115.700 0.143 0.000 2.546 304 S HA 0.076 4.546 4.470 -0.000 0.000 0.282 304 S C 0.815 175.479 174.600 0.107 0.000 1.074 304 S CA 0.314 58.584 58.200 0.116 0.000 1.254 304 S CB 0.503 63.771 63.200 0.112 0.000 1.103 304 S HN 1.002 nan 8.310 nan 0.000 0.589 305 S N -0.435 115.350 115.700 0.141 0.000 2.691 305 S HA -0.206 4.264 4.470 -0.000 0.000 0.262 305 S C 0.411 175.049 174.600 0.064 0.000 1.284 305 S CA 0.934 59.169 58.200 0.057 0.000 1.372 305 S CB -2.280 60.915 63.200 -0.008 0.000 1.693 305 S HN 1.903 nan 8.310 nan 0.000 0.647 306 V N 1.338 121.305 119.914 0.089 0.000 2.405 306 V HA 0.781 4.900 4.120 -0.000 0.000 0.264 306 V C 0.812 176.961 176.094 0.093 0.000 1.048 306 V CA 0.369 62.713 62.300 0.074 0.000 0.966 306 V CB 0.455 32.321 31.823 0.072 0.000 1.015 306 V HN 1.063 nan 8.190 nan 0.000 0.477 307 A N 5.330 128.195 122.820 0.076 0.000 3.026 307 A HA 0.683 5.003 4.320 -0.000 0.000 0.272 307 A C 0.689 178.309 177.584 0.060 0.000 1.782 307 A CA 0.477 52.565 52.037 0.086 0.000 1.451 307 A CB -0.680 18.363 19.000 0.073 0.000 1.081 307 A HN 2.171 nan 8.150 nan 0.000 0.611 308 A N 2.967 125.822 122.820 0.058 0.000 2.331 308 A HA 0.700 5.020 4.320 -0.000 0.000 0.320 308 A C 0.061 177.666 177.584 0.034 0.000 1.138 308 A CA -0.583 51.459 52.037 0.007 0.000 0.790 308 A CB 0.530 19.480 19.000 -0.084 0.000 1.206 308 A HN 0.501 nan 8.150 nan 0.000 0.470 309 M N 2.947 122.576 119.600 0.048 0.000 2.383 309 M HA 0.113 4.592 4.480 -0.000 0.000 0.337 309 M C -0.196 176.186 176.300 0.137 0.000 1.422 309 M CA 0.229 55.601 55.300 0.119 0.000 1.333 309 M CB -0.735 31.958 32.600 0.155 0.000 1.488 309 M HN 0.783 nan 8.290 nan 0.000 0.454 310 H N 1.231 120.382 119.070 0.135 0.000 3.332 310 H HA -0.053 4.503 4.556 -0.000 0.000 0.235 310 H C 1.000 176.446 175.328 0.196 0.000 1.633 310 H CA 0.237 56.374 56.048 0.147 0.000 1.288 310 H CB -0.233 29.575 29.762 0.076 0.000 1.547 310 H HN 0.758 nan 8.280 nan 0.000 0.622 311 W N 1.800 123.191 121.300 0.151 0.000 2.304 311 W HA -0.349 4.311 4.660 -0.000 0.000 0.315 311 W C 1.414 178.025 176.519 0.154 0.000 1.233 311 W CA 1.640 59.061 57.345 0.127 0.000 1.261 311 W CB -0.113 29.403 29.460 0.093 0.000 1.150 311 W HN 0.287 nan 8.180 nan 0.000 0.494 312 M N 2.042 122.026 119.600 0.640 0.000 2.323 312 M HA -0.101 4.379 4.480 -0.000 0.000 0.386 312 M C 0.899 177.299 176.300 0.166 0.000 1.525 312 M CA 1.633 57.242 55.300 0.516 0.000 0.914 312 M CB -0.817 32.173 32.600 0.650 0.000 2.042 312 M HN 0.246 nan 8.290 nan 0.000 0.483 313 D N 3.431 123.807 120.400 -0.040 0.000 2.103 313 D HA 0.017 4.657 4.640 -0.000 0.000 0.199 313 D C 2.073 178.375 176.300 0.003 0.000 0.978 313 D CA 2.038 55.962 54.000 -0.126 0.000 0.829 313 D CB -0.309 40.364 40.800 -0.211 0.000 0.981 313 D HN 0.909 nan 8.370 nan 0.000 0.464 314 G N 0.675 109.520 108.800 0.074 0.000 2.740 314 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.208 314 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.208 314 G C 0.632 175.611 174.900 0.131 0.000 1.148 314 G CA 0.105 45.266 45.100 0.101 0.000 0.795 314 G HN 0.086 nan 8.290 nan 0.000 0.526 315 S N -0.871 114.907 115.700 0.130 0.000 2.558 315 S HA 0.342 4.812 4.470 -0.000 0.000 0.287 315 S C 0.230 174.832 174.600 0.004 0.000 1.321 315 S CA 0.240 58.479 58.200 0.064 0.000 1.048 315 S CB 1.374 64.592 63.200 0.029 0.000 0.844 315 S HN 0.750 nan 8.310 nan 0.000 0.512 316 V N 0.077 119.978 119.914 -0.021 0.000 3.049 316 V HA 0.776 4.895 4.120 -0.000 0.000 0.309 316 V C -0.710 175.376 176.094 -0.012 0.000 1.148 316 V CA -1.001 61.299 62.300 -0.001 0.000 0.990 316 V CB 1.719 33.570 31.823 0.046 0.000 1.039 316 V HN 0.500 nan 8.190 nan 0.000 0.430 317 V N 2.602 122.529 119.914 0.022 0.000 2.472 317 V HA 0.823 4.943 4.120 -0.000 0.000 0.290 317 V C 0.495 176.665 176.094 0.128 0.000 1.037 317 V CA 0.381 62.719 62.300 0.062 0.000 0.908 317 V CB 1.569 33.438 31.823 0.076 0.000 0.985 317 V HN 1.276 nan 8.190 nan 0.000 0.454 318 T N 2.508 117.170 114.554 0.179 0.000 2.906 318 T HA 0.789 5.139 4.350 -0.000 0.000 0.295 318 T C -0.711 174.234 174.700 0.407 0.000 1.075 318 T CA -1.064 61.196 62.100 0.267 0.000 1.005 318 T CB 2.245 71.263 68.868 0.249 0.000 1.136 318 T HN 0.566 nan 8.240 nan 0.000 0.498 319 R N 0.537 121.274 120.500 0.395 0.000 2.744 319 R HA 0.598 4.938 4.340 -0.000 0.000 0.279 319 R C -0.997 175.359 176.300 0.093 0.000 0.977 319 R CA -0.924 55.333 56.100 0.263 0.000 0.906 319 R CB 2.167 32.551 30.300 0.140 0.000 1.197 319 R HN 0.904 nan 8.270 nan 0.000 0.463 320 E N 0.834 120.773 120.200 -0.435 0.000 2.202 320 E HA 0.348 4.698 4.350 -0.000 0.000 0.272 320 E C -1.333 175.155 176.600 -0.186 0.000 0.951 320 E CA -0.686 55.273 56.400 -0.735 0.000 0.813 320 E CB 1.593 30.119 29.700 -1.958 0.000 1.151 320 E HN 0.586 nan 8.360 nan 0.000 0.398 321 H N 1.407 120.433 119.070 -0.074 0.000 2.877 321 H HA 0.412 4.968 4.556 -0.000 0.000 0.347 321 H C -0.871 174.491 175.328 0.056 0.000 1.042 321 H CA -0.717 55.354 56.048 0.038 0.000 1.276 321 H CB 0.888 30.757 29.762 0.179 0.000 1.681 321 H HN 0.651 nan 8.280 nan 0.000 0.521 322 R N 3.635 123.903 120.500 -0.386 0.000 3.184 322 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 322 R C 0.855 177.114 176.300 -0.067 0.000 0.907 322 R CA 1.255 57.219 56.100 -0.227 0.000 0.618 322 R CB -1.591 28.578 30.300 -0.219 0.000 1.016 322 R HN 1.166 nan 8.270 nan 0.000 0.469 323 G N -1.290 107.455 108.800 -0.093 0.000 2.160 323 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 323 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 323 G C -0.179 174.720 174.900 -0.001 0.000 1.022 323 G CA 0.129 45.208 45.100 -0.035 0.000 0.741 323 G HN 0.484 nan 8.290 nan 0.000 0.508 324 S N -1.337 114.301 115.700 -0.104 0.000 2.536 324 S HA 0.633 5.103 4.470 -0.000 0.000 0.271 324 S C -0.895 173.440 174.600 -0.442 0.000 1.134 324 S CA -0.737 57.358 58.200 -0.175 0.000 0.897 324 S CB 1.286 64.348 63.200 -0.230 0.000 1.094 324 S HN 0.405 nan 8.310 nan 0.000 0.473 325 W N 2.451 123.542 121.300 -0.348 0.000 2.351 325 W HA 0.628 5.288 4.660 -0.000 0.000 0.311 325 W C -0.840 175.269 176.519 -0.683 0.000 1.168 325 W CA -0.377 56.753 57.345 -0.358 0.000 1.200 325 W CB 0.534 29.838 29.460 -0.261 0.000 1.221 325 W HN 0.441 nan 8.180 nan 0.000 0.519 326 F N 4.000 123.986 119.950 0.061 0.000 2.477 326 F HA 0.300 4.827 4.527 -0.000 0.000 0.335 326 F C -0.048 175.764 175.800 0.018 0.000 1.130 326 F CA -1.229 56.778 58.000 0.012 0.000 0.948 326 F CB 0.998 40.053 39.000 0.092 0.000 1.154 326 F HN -0.052 nan 8.300 nan 0.000 0.439 327 L N 3.225 124.511 121.223 0.105 0.000 2.597 327 L HA 0.133 4.473 4.340 -0.000 0.000 0.271 327 L C 0.980 177.960 176.870 0.182 0.000 1.157 327 L CA 0.988 55.875 54.840 0.077 0.000 0.928 327 L CB 0.352 42.416 42.059 0.008 0.000 1.216 327 L HN 0.828 nan 8.230 nan 0.000 0.481 328 T N 2.630 117.298 114.554 0.190 0.000 3.034 328 T HA 0.421 4.771 4.350 -0.000 0.000 0.248 328 T C 0.432 175.301 174.700 0.282 0.000 1.040 328 T CA 0.501 62.730 62.100 0.214 0.000 1.107 328 T CB 0.046 69.034 68.868 0.201 0.000 0.932 328 T HN 0.738 nan 8.240 nan 0.000 0.474 329 G N 0.049 108.992 108.800 0.238 0.000 2.718 329 G HA2 0.567 4.527 3.960 -0.000 0.000 0.295 329 G HA3 0.567 4.527 3.960 -0.000 0.000 0.295 329 G C -1.988 172.972 174.900 0.100 0.000 1.421 329 G CA -0.359 44.865 45.100 0.206 0.000 0.902 329 G HN 0.139 nan 8.290 nan 0.000 0.501 330 V N 1.145 121.099 119.914 0.068 0.000 2.540 330 V HA 0.438 4.558 4.120 -0.000 0.000 0.302 330 V C -0.291 175.788 176.094 -0.026 0.000 1.035 330 V CA -0.745 61.572 62.300 0.028 0.000 0.873 330 V CB 1.723 33.571 31.823 0.042 0.000 0.992 330 V HN 0.701 nan 8.190 nan 0.000 0.428 331 L N 4.965 126.162 121.223 -0.043 0.000 2.342 331 L HA 0.552 4.892 4.340 -0.000 0.000 0.285 331 L C 1.108 177.930 176.870 -0.079 0.000 1.095 331 L CA 0.691 55.485 54.840 -0.077 0.000 0.843 331 L CB 0.389 42.400 42.059 -0.080 0.000 1.201 331 L HN 0.823 nan 8.230 nan 0.000 0.445 332 G N 1.988 110.737 108.800 -0.086 0.000 2.393 332 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.268 332 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.268 332 G C 0.038 174.864 174.900 -0.123 0.000 1.472 332 G CA -0.363 44.684 45.100 -0.088 0.000 1.059 332 G HN 0.511 nan 8.290 nan 0.000 0.555 333 S N 0.218 115.845 115.700 -0.121 0.000 3.940 333 S HA 0.456 4.925 4.470 -0.000 0.000 0.210 333 S C 0.901 175.433 174.600 -0.113 0.000 1.419 333 S CA 0.351 58.454 58.200 -0.160 0.000 0.912 333 S CB -1.096 62.019 63.200 -0.141 0.000 1.489 333 S HN 0.883 nan 8.310 nan 0.000 0.469 334 Q N 2.077 121.812 119.800 -0.108 0.000 2.275 334 Q HA 0.496 4.836 4.340 -0.000 0.000 0.293 334 Q C -1.431 174.535 176.000 -0.057 0.000 1.129 334 Q CA 0.083 55.839 55.803 -0.078 0.000 0.971 334 Q CB -0.918 27.776 28.738 -0.075 0.000 1.098 334 Q HN 0.770 nan 8.270 nan 0.000 0.386 335 P HA 0.661 nan 4.420 nan 0.000 0.344 335 P C 0.079 177.368 177.300 -0.018 0.000 1.170 335 P CA 0.398 63.485 63.100 -0.021 0.000 1.561 335 P CB 1.213 32.904 31.700 -0.016 0.000 2.675 336 V N -3.432 116.479 119.914 -0.006 0.000 3.661 336 V HA 0.491 4.611 4.120 -0.000 0.000 0.271 336 V C 1.260 177.360 176.094 0.010 0.000 1.315 336 V CA 0.923 63.227 62.300 0.008 0.000 1.072 336 V CB 0.170 32.002 31.823 0.016 0.000 0.830 336 V HN 0.924 nan 8.190 nan 0.000 0.443 337 G N 1.271 110.071 108.800 0.000 0.000 2.588 337 G HA2 0.476 4.436 3.960 -0.000 0.000 0.297 337 G HA3 0.476 4.436 3.960 -0.000 0.000 0.297 337 G C 0.262 175.158 174.900 -0.007 0.000 0.874 337 G CA 0.481 45.582 45.100 0.001 0.000 1.607 337 G HN 0.845 nan 8.290 nan 0.000 0.486 338 G N 1.933 110.739 108.800 0.011 0.000 2.574 338 G HA2 0.467 4.426 3.960 -0.000 0.000 0.306 338 G HA3 0.467 4.426 3.960 -0.000 0.000 0.306 338 G C 0.348 175.274 174.900 0.044 0.000 1.334 338 G CA -0.456 44.652 45.100 0.013 0.000 0.954 338 G HN 0.479 nan 8.290 nan 0.000 0.500 339 Q N 0.183 120.026 119.800 0.071 0.000 2.481 339 Q HA -0.307 4.032 4.340 -0.000 0.000 0.258 339 Q C 1.766 177.735 176.000 -0.052 0.000 0.961 339 Q CA 0.928 56.752 55.803 0.035 0.000 1.121 339 Q CB -2.045 26.670 28.738 -0.039 0.000 1.503 339 Q HN 1.138 nan 8.270 nan 0.000 0.544 340 A N 0.361 123.212 122.820 0.051 0.000 2.084 340 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 340 A C 1.659 179.268 177.584 0.042 0.000 1.161 340 A CA 2.006 54.072 52.037 0.049 0.000 0.653 340 A CB -0.852 18.200 19.000 0.088 0.000 0.802 340 A HN 0.817 nan 8.150 nan 0.000 0.457 341 H N -2.958 116.139 119.070 0.044 0.000 2.491 341 H HA 0.295 4.851 4.556 -0.000 0.000 0.290 341 H C 0.851 176.202 175.328 0.038 0.000 1.050 341 H CA 0.978 57.052 56.048 0.044 0.000 1.309 341 H CB -0.226 29.558 29.762 0.036 0.000 1.392 341 H HN 0.447 nan 8.280 nan 0.000 0.554 342 M N 1.392 120.710 119.600 -0.471 0.000 2.336 342 M HA 0.465 4.945 4.480 -0.000 0.000 0.342 342 M C -1.582 174.624 176.300 -0.157 0.000 1.128 342 M CA -0.930 54.194 55.300 -0.294 0.000 1.016 342 M CB 2.020 34.388 32.600 -0.386 0.000 1.665 342 M HN 0.125 nan 8.290 nan 0.000 0.445 343 V N 4.952 124.799 119.914 -0.111 0.000 2.823 343 V HA 0.560 4.680 4.120 -0.000 0.000 0.312 343 V C -1.524 174.484 176.094 -0.143 0.000 1.072 343 V CA -0.892 61.344 62.300 -0.105 0.000 0.937 343 V CB 2.366 34.135 31.823 -0.090 0.000 1.013 343 V HN 0.756 nan 8.190 nan 0.000 0.430 344 L N 6.750 127.889 121.223 -0.139 0.000 2.295 344 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 344 L C -0.457 176.298 176.870 -0.191 0.000 1.018 344 L CA 0.179 54.923 54.840 -0.159 0.000 0.841 344 L CB 1.241 43.238 42.059 -0.103 0.000 1.218 344 L HN 0.448 nan 8.230 nan 0.000 0.424 345 V N 2.259 121.981 119.914 -0.321 0.000 2.834 345 V HA 0.573 4.693 4.120 -0.000 0.000 0.313 345 V C 0.396 176.383 176.094 -0.179 0.000 1.060 345 V CA -0.752 61.361 62.300 -0.312 0.000 0.989 345 V CB 1.661 33.163 31.823 -0.535 0.000 1.041 345 V HN 0.693 nan 8.190 nan 0.000 0.459 346 T N 2.400 116.928 114.554 -0.044 0.000 2.733 346 T HA 0.220 4.570 4.350 -0.000 0.000 0.294 346 T C 0.158 174.994 174.700 0.226 0.000 0.956 346 T CA -0.341 61.807 62.100 0.080 0.000 0.987 346 T CB 0.364 69.252 68.868 0.034 0.000 0.920 346 T HN 0.646 nan 8.240 nan 0.000 0.470 347 K N 3.958 124.553 120.400 0.324 0.000 2.163 347 K HA 0.080 4.400 4.320 -0.000 0.000 0.267 347 K C 1.065 177.870 176.600 0.340 0.000 1.098 347 K CA -0.201 56.303 56.287 0.360 0.000 1.062 347 K CB -0.182 32.455 32.500 0.228 0.000 1.033 347 K HN 0.383 nan 8.250 nan 0.000 0.396 348 V N 2.549 122.670 119.914 0.345 0.000 2.720 348 V HA -0.242 3.878 4.120 -0.000 0.000 0.256 348 V C 1.959 178.252 176.094 0.331 0.000 1.082 348 V CA 2.111 64.655 62.300 0.407 0.000 1.101 348 V CB -0.325 31.715 31.823 0.362 0.000 0.693 348 V HN 0.853 nan 8.190 nan 0.000 0.479 349 S N -0.137 115.677 115.700 0.190 0.000 2.537 349 S HA -0.109 4.361 4.470 -0.000 0.000 0.240 349 S C 1.836 176.435 174.600 -0.002 0.000 0.981 349 S CA 0.610 58.867 58.200 0.094 0.000 0.948 349 S CB -0.261 62.959 63.200 0.033 0.000 0.759 349 S HN 0.481 nan 8.310 nan 0.000 0.531 350 R N 0.044 120.503 120.500 -0.068 0.000 2.223 350 R HA 0.218 4.558 4.340 -0.000 0.000 0.198 350 R C 0.187 176.223 176.300 -0.439 0.000 0.984 350 R CA 0.503 56.419 56.100 -0.307 0.000 1.018 350 R CB -0.511 29.496 30.300 -0.489 0.000 0.945 350 R HN 0.596 nan 8.270 nan 0.000 0.479 351 Y N 1.049 121.254 120.300 -0.159 0.000 2.645 351 Y HA 0.083 4.633 4.550 -0.000 0.000 0.307 351 Y C 1.786 177.320 175.900 -0.609 0.000 1.151 351 Y CA -0.193 57.716 58.100 -0.319 0.000 1.291 351 Y CB 0.001 38.256 38.460 -0.342 0.000 1.135 351 Y HN -0.001 nan 8.280 nan 0.000 0.523 352 S N -0.354 115.227 115.700 -0.199 0.000 2.368 352 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 352 S C 1.889 176.455 174.600 -0.056 0.000 1.030 352 S CA 0.990 59.143 58.200 -0.079 0.000 0.999 352 S CB -0.363 62.819 63.200 -0.029 0.000 0.844 352 S HN 0.609 nan 8.310 nan 0.000 0.459 353 L N -0.505 120.689 121.223 -0.048 0.000 2.072 353 L HA -0.008 4.332 4.340 -0.000 0.000 0.205 353 L C 2.423 179.321 176.870 0.047 0.000 1.079 353 L CA 1.628 56.468 54.840 -0.000 0.000 0.752 353 L CB -0.420 41.641 42.059 0.004 0.000 0.906 353 L HN 0.534 nan 8.230 nan 0.000 0.436 354 W N 0.651 121.868 121.300 -0.139 0.000 2.342 354 W HA -0.257 4.403 4.660 -0.000 0.000 0.297 354 W C 2.065 178.569 176.519 -0.026 0.000 1.213 354 W CA 1.664 58.953 57.345 -0.093 0.000 1.251 354 W CB -0.674 28.777 29.460 -0.014 0.000 1.136 354 W HN 0.087 nan 8.180 nan 0.000 0.526 355 F N 0.718 120.595 119.950 -0.122 0.000 2.039 355 F HA -0.212 4.315 4.527 -0.000 0.000 0.294 355 F C 2.499 178.092 175.800 -0.344 0.000 1.130 355 F CA 1.608 59.388 58.000 -0.366 0.000 1.189 355 F CB -0.877 38.017 39.000 -0.177 0.000 0.983 355 F HN -0.290 nan 8.300 nan 0.000 0.471 356 K N -0.004 120.402 120.400 0.010 0.000 2.074 356 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 356 K C 2.068 178.602 176.600 -0.111 0.000 1.048 356 K CA 1.373 57.626 56.287 -0.056 0.000 0.926 356 K CB -0.280 32.208 32.500 -0.021 0.000 0.713 356 K HN 0.248 nan 8.250 nan 0.000 0.444 357 Q N 0.514 120.249 119.800 -0.108 0.000 2.050 357 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 357 Q C 2.226 178.113 176.000 -0.187 0.000 0.980 357 Q CA 1.366 57.105 55.803 -0.107 0.000 0.840 357 Q CB -0.129 28.583 28.738 -0.044 0.000 0.898 357 Q HN 0.417 nan 8.270 nan 0.000 0.424 358 I N 0.065 120.435 120.570 -0.334 0.000 2.235 358 I HA -0.216 3.954 4.170 -0.000 0.000 0.241 358 I C 2.185 178.004 176.117 -0.496 0.000 1.085 358 I CA 1.000 62.015 61.300 -0.476 0.000 1.378 358 I CB -0.164 37.389 38.000 -0.746 0.000 1.076 358 I HN 0.179 nan 8.210 nan 0.000 0.415 359 M N -0.349 118.897 119.600 -0.590 0.000 2.476 359 M HA 0.140 4.620 4.480 -0.000 0.000 0.262 359 M C -0.054 176.067 176.300 -0.298 0.000 1.111 359 M CA 0.252 55.144 55.300 -0.680 0.000 1.127 359 M CB -0.218 31.828 32.600 -0.923 0.000 1.376 359 M HN 0.196 nan 8.290 nan 0.000 0.465 360 N N 0.000 118.573 118.700 -0.212 0.000 1.763 360 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 360 N CA 0.000 52.983 53.050 -0.111 0.000 0.885 360 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 360 N HN 0.000 nan 8.380 nan 0.000 0.667