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 3mkp_1_C DATA FIRST_RESID 36 DATA SEQUENCE RNTIHEFKKS AKTTLIKIDP ALKIKTKKVN TADQcANRcT RNKGLPFTcK DATA SEQUENCE AFVFDKARKQ cLWFPFNSMS SGVKKEFGHE FDLYENKDYI RNcIIGEGES DATA SEQUENCE YKGTVSITKS GIKcQPWSSM IPHEHSFLPS SYRGKDLQEN YcRNPRGEEG DATA SEQUENCE GPWcFTSNPE VRYEVcDIPQ cSE 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 36 R HA 0.000 nan 4.340 nan 0.000 0.208 36 R C 0.000 176.320 176.300 0.034 0.000 0.893 36 R CA 0.000 56.115 56.100 0.025 0.000 0.921 36 R CB 0.000 30.320 30.300 0.033 0.000 0.687 37 N N 0.183 118.918 118.700 0.058 0.000 2.513 37 N HA 0.142 4.883 4.740 0.002 0.000 0.268 37 N C 0.265 175.841 175.510 0.109 0.000 1.180 37 N CA 0.949 54.042 53.050 0.071 0.000 0.948 37 N CB 1.277 39.840 38.487 0.128 0.000 1.083 37 N HN 0.663 nan 8.380 nan 0.000 0.455 38 T N -1.668 112.947 114.554 0.102 0.000 3.016 38 T HA 0.161 4.512 4.350 0.002 0.000 0.271 38 T C 1.611 176.495 174.700 0.306 0.000 0.968 38 T CA -0.311 61.904 62.100 0.191 0.000 0.891 38 T CB -0.347 68.648 68.868 0.212 0.000 1.149 38 T HN 0.418 nan 8.240 nan 0.000 0.524 39 I N 1.567 122.201 120.570 0.106 0.000 2.335 39 I HA -0.239 3.932 4.170 0.002 0.000 0.251 39 I C 2.179 178.383 176.117 0.146 0.000 1.129 39 I CA 1.418 62.735 61.300 0.028 0.000 1.402 39 I CB -0.071 37.736 38.000 -0.322 0.000 1.069 39 I HN 0.334 nan 8.210 nan 0.000 0.424 40 H N 0.443 119.664 119.070 0.251 0.000 2.524 40 H HA -0.053 4.504 4.556 0.002 0.000 0.282 40 H C 1.481 176.941 175.328 0.219 0.000 1.016 40 H CA 0.944 57.123 56.048 0.218 0.000 1.270 40 H CB -0.110 29.737 29.762 0.141 0.000 1.394 40 H HN 0.546 nan 8.280 nan 0.000 0.568 41 E N -0.024 120.360 120.200 0.307 0.000 2.502 41 E HA 0.041 4.392 4.350 0.002 0.000 0.194 41 E C -0.428 176.203 176.600 0.051 0.000 1.062 41 E CA -0.072 56.411 56.400 0.139 0.000 0.867 41 E CB 0.208 29.925 29.700 0.027 0.000 0.888 41 E HN 0.154 nan 8.360 nan 0.000 0.510 42 F N 1.022 121.081 119.950 0.181 0.000 2.432 42 F HA 0.249 4.778 4.527 0.003 0.000 0.329 42 F C 0.688 176.583 175.800 0.158 0.000 1.076 42 F CA -0.950 57.164 58.000 0.189 0.000 1.018 42 F CB 1.013 40.173 39.000 0.266 0.000 1.201 42 F HN -0.363 nan 8.300 nan 0.000 0.489 43 K N 3.458 124.021 120.400 0.272 0.000 2.262 43 K HA 0.113 4.434 4.320 0.002 0.000 0.288 43 K C -0.412 176.243 176.600 0.091 0.000 1.090 43 K CA -0.294 56.081 56.287 0.146 0.000 0.918 43 K CB 0.292 32.808 32.500 0.026 0.000 1.139 43 K HN 0.576 nan 8.250 nan 0.000 0.462 44 K N 2.441 122.878 120.400 0.062 0.000 2.258 44 K HA 0.120 4.441 4.320 0.002 0.000 0.284 44 K C -1.026 175.504 176.600 -0.116 0.000 1.051 44 K CA -0.230 55.942 56.287 -0.191 0.000 0.923 44 K CB 0.939 33.339 32.500 -0.167 0.000 1.046 44 K HN 0.370 nan 8.250 nan 0.000 0.474 45 S N 2.538 118.120 115.700 -0.196 0.000 2.566 45 S HA 0.378 4.849 4.470 0.002 0.000 0.324 45 S C -0.575 173.953 174.600 -0.120 0.000 1.081 45 S CA -0.777 57.369 58.200 -0.090 0.000 1.105 45 S CB 1.482 64.650 63.200 -0.053 0.000 0.981 45 S HN 0.754 nan 8.310 nan 0.000 0.464 46 A N 3.064 125.850 122.820 -0.055 0.000 2.406 46 A HA 0.479 4.800 4.320 0.002 0.000 0.243 46 A C 0.680 178.243 177.584 -0.036 0.000 1.082 46 A CA -0.236 51.778 52.037 -0.038 0.000 0.786 46 A CB -0.214 18.797 19.000 0.017 0.000 1.029 46 A HN 0.937 nan 8.150 nan 0.000 0.495 47 K N -0.921 119.435 120.400 -0.075 0.000 3.020 47 K HA -0.156 4.165 4.320 0.002 0.000 0.266 47 K C -0.366 176.068 176.600 -0.276 0.000 1.067 47 K CA 1.417 57.554 56.287 -0.249 0.000 0.780 47 K CB -2.209 30.093 32.500 -0.330 0.000 1.220 47 K HN 0.732 nan 8.250 nan 0.000 0.483 48 T N -0.531 113.971 114.554 -0.087 0.000 2.861 48 T HA 0.454 4.805 4.350 0.002 0.000 0.287 48 T C -0.262 174.415 174.700 -0.038 0.000 1.003 48 T CA -0.602 61.465 62.100 -0.054 0.000 0.977 48 T CB 2.388 71.238 68.868 -0.031 0.000 0.996 48 T HN 0.154 nan 8.240 nan 0.000 0.448 49 T N 1.761 116.231 114.554 -0.140 0.000 2.773 49 T HA 0.814 5.166 4.350 0.002 0.000 0.278 49 T C -1.490 173.103 174.700 -0.178 0.000 1.011 49 T CA -0.731 61.212 62.100 -0.262 0.000 1.014 49 T CB 0.768 69.115 68.868 -0.867 0.000 1.293 49 T HN 0.407 nan 8.240 nan 0.000 0.554 50 L N 2.582 123.701 121.223 -0.174 0.000 2.365 50 L HA 0.669 5.011 4.340 0.002 0.000 0.273 50 L C -0.541 176.168 176.870 -0.267 0.000 1.000 50 L CA -1.122 53.587 54.840 -0.219 0.000 0.819 50 L CB 1.864 43.752 42.059 -0.284 0.000 1.284 50 L HN 0.614 nan 8.230 nan 0.000 0.418 51 I N 0.239 120.656 120.570 -0.255 0.000 2.465 51 I HA 0.473 4.644 4.170 0.002 0.000 0.291 51 I C -0.612 175.334 176.117 -0.285 0.000 1.014 51 I CA -0.924 60.244 61.300 -0.220 0.000 1.093 51 I CB 1.820 39.723 38.000 -0.161 0.000 1.267 51 I HN 0.581 nan 8.210 nan 0.000 0.431 52 K N 5.607 125.850 120.400 -0.261 0.000 2.284 52 K HA 0.461 4.782 4.320 0.002 0.000 0.287 52 K C 0.026 176.495 176.600 -0.218 0.000 1.081 52 K CA -0.555 55.532 56.287 -0.334 0.000 0.910 52 K CB 1.794 34.123 32.500 -0.285 0.000 1.088 52 K HN 0.677 nan 8.250 nan 0.000 0.478 53 I N 0.717 121.149 120.570 -0.230 0.000 2.090 53 I HA -0.211 3.960 4.170 0.002 0.000 0.236 53 I C 0.883 176.919 176.117 -0.134 0.000 1.064 53 I CA 0.915 62.120 61.300 -0.157 0.000 1.324 53 I CB -0.179 37.731 38.000 -0.150 0.000 1.044 53 I HN 0.781 nan 8.210 nan 0.000 0.399 54 D N 1.921 122.226 120.400 -0.157 0.000 2.382 54 D HA 0.019 4.661 4.640 0.002 0.000 0.259 54 D C -1.806 174.438 176.300 -0.094 0.000 1.224 54 D CA -1.777 52.154 54.000 -0.116 0.000 0.894 54 D CB 1.178 41.905 40.800 -0.122 0.000 1.127 54 D HN -0.032 nan 8.370 nan 0.000 0.487 55 P HA -0.018 nan 4.420 nan 0.000 0.225 55 P C 0.844 178.135 177.300 -0.014 0.000 1.148 55 P CA 0.799 63.881 63.100 -0.030 0.000 0.779 55 P CB 0.176 31.864 31.700 -0.020 0.000 0.780 56 A N -0.479 122.328 122.820 -0.021 0.000 1.969 56 A HA -0.072 4.250 4.320 0.002 0.000 0.218 56 A C 1.130 178.716 177.584 0.004 0.000 1.169 56 A CA 0.640 52.673 52.037 -0.006 0.000 0.635 56 A CB -1.232 17.762 19.000 -0.011 0.000 0.810 56 A HN 0.138 nan 8.150 nan 0.000 0.445 57 L N 0.690 121.907 121.223 -0.009 0.000 2.453 57 L HA 0.128 4.470 4.340 0.002 0.000 0.272 57 L C 0.532 177.445 176.870 0.071 0.000 1.182 57 L CA -0.107 54.754 54.840 0.035 0.000 0.858 57 L CB 0.277 42.326 42.059 -0.015 0.000 1.120 57 L HN 0.138 nan 8.230 nan 0.000 0.474 58 K N 3.222 123.640 120.400 0.030 0.000 2.168 58 K HA 0.684 5.005 4.320 0.002 0.000 0.239 58 K C -0.686 175.873 176.600 -0.068 0.000 0.999 58 K CA -0.739 55.539 56.287 -0.016 0.000 0.900 58 K CB 2.211 34.694 32.500 -0.029 0.000 1.111 58 K HN 0.461 nan 8.250 nan 0.000 0.452 59 I N 0.737 121.356 120.570 0.081 0.000 3.004 59 I HA 0.286 4.457 4.170 0.002 0.000 0.305 59 I C -1.427 174.919 176.117 0.381 0.000 1.312 59 I CA -0.833 60.599 61.300 0.219 0.000 0.992 59 I CB 2.693 40.861 38.000 0.280 0.000 1.282 59 I HN 0.377 nan 8.210 nan 0.000 0.449 60 K N 2.586 123.270 120.400 0.473 0.000 2.513 60 K HA 0.588 4.909 4.320 0.002 0.000 0.251 60 K C -1.038 175.812 176.600 0.418 0.000 0.939 60 K CA -0.370 56.186 56.287 0.449 0.000 0.793 60 K CB 1.940 34.713 32.500 0.454 0.000 1.241 60 K HN 0.657 nan 8.250 nan 0.000 0.431 61 T N 0.196 114.915 114.554 0.276 0.000 2.924 61 T HA 0.783 5.134 4.350 0.002 0.000 0.291 61 T C -1.125 173.657 174.700 0.137 0.000 1.045 61 T CA -0.767 61.385 62.100 0.086 0.000 1.015 61 T CB 1.642 70.539 68.868 0.048 0.000 1.103 61 T HN 0.528 nan 8.240 nan 0.000 0.496 62 K N 0.917 121.296 120.400 -0.035 0.000 2.583 62 K HA 0.335 4.657 4.320 0.002 0.000 0.260 62 K C -1.310 175.274 176.600 -0.026 0.000 0.931 62 K CA -0.687 55.632 56.287 0.053 0.000 0.849 62 K CB 1.488 34.142 32.500 0.257 0.000 1.347 62 K HN 0.599 nan 8.250 nan 0.000 0.425 63 K N 2.859 123.265 120.400 0.011 0.000 2.368 63 K HA 0.338 4.659 4.320 0.002 0.000 0.282 63 K C 0.245 176.868 176.600 0.039 0.000 1.035 63 K CA -0.414 55.880 56.287 0.011 0.000 0.973 63 K CB 0.866 33.373 32.500 0.012 0.000 0.957 63 K HN 0.505 nan 8.250 nan 0.000 0.474 64 V N -0.615 119.337 119.914 0.064 0.000 3.076 64 V HA 0.313 4.434 4.120 0.002 0.000 0.311 64 V C 0.333 176.487 176.094 0.100 0.000 1.346 64 V CA -0.848 61.494 62.300 0.071 0.000 1.056 64 V CB 1.602 33.459 31.823 0.056 0.000 1.093 64 V HN 0.684 nan 8.190 nan 0.000 0.468 65 N N 0.096 118.833 118.700 0.062 0.000 2.439 65 N HA 0.259 5.000 4.740 0.002 0.000 0.176 65 N C 0.237 175.786 175.510 0.065 0.000 1.029 65 N CA 1.003 54.093 53.050 0.067 0.000 0.886 65 N CB 0.404 38.902 38.487 0.018 0.000 1.057 65 N HN 1.046 nan 8.380 nan 0.000 0.437 66 T N -3.731 110.753 114.554 -0.117 0.000 2.883 66 T HA 0.653 5.004 4.350 0.002 0.000 0.301 66 T C 0.705 174.866 174.700 -0.898 0.000 1.158 66 T CA -0.624 61.220 62.100 -0.427 0.000 1.007 66 T CB 1.726 70.436 68.868 -0.263 0.000 1.186 66 T HN -0.048 nan 8.240 nan 0.000 0.499 67 A N 1.127 123.122 122.820 -1.375 0.000 1.908 67 A HA -0.062 4.260 4.320 0.002 0.000 0.218 67 A C 1.745 178.930 177.584 -0.664 0.000 1.181 67 A CA 2.215 53.551 52.037 -1.167 0.000 0.627 67 A CB -1.341 17.182 19.000 -0.793 0.000 0.818 67 A HN 0.937 nan 8.150 nan 0.000 0.445 68 D N -0.202 119.904 120.400 -0.491 0.000 2.170 68 D HA -0.232 4.409 4.640 0.002 0.000 0.193 68 D C 2.142 178.256 176.300 -0.311 0.000 1.004 68 D CA 1.960 55.755 54.000 -0.341 0.000 0.860 68 D CB -0.363 40.301 40.800 -0.226 0.000 0.931 68 D HN 0.686 nan 8.370 nan 0.000 0.448 69 Q N -0.536 119.093 119.800 -0.285 0.000 2.119 69 Q HA -0.095 4.246 4.340 0.002 0.000 0.201 69 Q C 2.372 178.256 176.000 -0.193 0.000 0.972 69 Q CA 1.157 56.848 55.803 -0.187 0.000 0.847 69 Q CB -0.177 28.493 28.738 -0.114 0.000 0.903 69 Q HN 0.397 nan 8.270 nan 0.000 0.433 70 c N 0.626 119.007 118.600 -0.366 0.000 2.413 70 c HA -0.139 4.433 4.570 0.002 0.000 0.276 70 c C 2.895 176.494 174.090 -0.818 0.000 1.236 70 c CA 0.759 56.765 56.329 -0.538 0.000 1.735 70 c CB -1.299 40.544 42.510 -1.111 0.000 2.031 70 c HN 0.625 nan 8.230 nan 0.000 0.474 71 A N 1.499 123.727 122.820 -0.985 0.000 1.877 71 A HA -0.216 4.105 4.320 0.002 0.000 0.216 71 A C 1.879 179.341 177.584 -0.204 0.000 1.186 71 A CA 2.109 53.721 52.037 -0.708 0.000 0.620 71 A CB -0.929 17.837 19.000 -0.390 0.000 0.822 71 A HN 0.783 nan 8.150 nan 0.000 0.443 72 N N -1.131 117.470 118.700 -0.166 0.000 2.166 72 N HA -0.160 4.581 4.740 0.002 0.000 0.186 72 N C 2.001 177.453 175.510 -0.096 0.000 1.019 72 N CA 1.255 54.261 53.050 -0.073 0.000 0.856 72 N CB -0.153 38.289 38.487 -0.074 0.000 0.993 72 N HN 0.555 nan 8.380 nan 0.000 0.426 73 R N 0.713 121.124 120.500 -0.149 0.000 2.090 73 R HA -0.039 4.302 4.340 0.002 0.000 0.228 73 R C 2.401 178.507 176.300 -0.324 0.000 1.110 73 R CA 1.025 56.970 56.100 -0.258 0.000 0.973 73 R CB -0.632 29.468 30.300 -0.334 0.000 0.869 73 R HN 0.297 nan 8.270 nan 0.000 0.440 74 c N 0.143 118.624 118.600 -0.200 0.000 2.436 74 c HA -0.065 4.506 4.570 0.002 0.000 0.277 74 c C 2.504 176.653 174.090 0.099 0.000 1.241 74 c CA 1.697 58.001 56.329 -0.043 0.000 1.721 74 c CB -0.961 41.688 42.510 0.231 0.000 2.043 74 c HN 0.616 nan 8.230 nan 0.000 0.472 75 T N 0.385 115.055 114.554 0.193 0.000 2.684 75 T HA -0.190 4.161 4.350 0.002 0.000 0.267 75 T C 1.889 176.614 174.700 0.042 0.000 1.036 75 T CA 1.798 63.998 62.100 0.167 0.000 1.148 75 T CB -0.317 68.659 68.868 0.180 0.000 0.863 75 T HN 0.611 nan 8.240 nan 0.000 0.436 76 R N 0.612 121.099 120.500 -0.021 0.000 2.236 76 R HA 0.160 4.501 4.340 0.002 0.000 0.208 76 R C 1.130 177.374 176.300 -0.093 0.000 1.036 76 R CA 0.466 56.533 56.100 -0.055 0.000 1.001 76 R CB -0.195 30.061 30.300 -0.073 0.000 0.896 76 R HN 0.434 nan 8.270 nan 0.000 0.464 77 N N -0.937 117.680 118.700 -0.138 0.000 2.714 77 N HA -0.214 4.528 4.740 0.002 0.000 0.250 77 N C -0.790 174.564 175.510 -0.260 0.000 1.117 77 N CA 0.877 53.803 53.050 -0.208 0.000 0.719 77 N CB -0.641 37.771 38.487 -0.126 0.000 1.081 77 N HN 0.328 nan 8.380 nan 0.000 0.557 78 K N 0.615 120.858 120.400 -0.261 0.000 2.298 78 K HA 0.545 4.867 4.320 0.002 0.000 0.280 78 K C 1.415 177.814 176.600 -0.336 0.000 1.032 78 K CA 0.205 56.345 56.287 -0.245 0.000 0.958 78 K CB 0.310 32.697 32.500 -0.189 0.000 0.978 78 K HN 0.933 nan 8.250 nan 0.000 0.472 79 G N 0.526 109.155 108.800 -0.285 0.000 2.153 79 G HA2 -0.192 3.769 3.960 0.002 0.000 0.252 79 G HA3 -0.192 3.769 3.960 0.002 0.000 0.252 79 G C 0.005 174.663 174.900 -0.404 0.000 0.994 79 G CA 0.491 45.413 45.100 -0.297 0.000 0.698 79 G HN 0.752 nan 8.290 nan 0.000 0.521 80 L N 0.699 121.624 121.223 -0.497 0.000 2.319 80 L HA 0.409 4.750 4.340 0.002 0.000 0.281 80 L C -1.540 174.931 176.870 -0.665 0.000 1.005 80 L CA -2.173 52.223 54.840 -0.739 0.000 0.828 80 L CB 2.164 43.650 42.059 -0.955 0.000 1.227 80 L HN -0.102 nan 8.230 nan 0.000 0.415 81 P HA 0.107 nan 4.420 nan 0.000 0.254 81 P C -0.957 176.305 177.300 -0.065 0.000 1.631 81 P CA 0.203 63.168 63.100 -0.225 0.000 0.861 81 P CB -0.542 31.141 31.700 -0.027 0.000 1.663 82 F N -4.907 115.016 119.950 -0.044 0.000 2.900 82 F HA 0.385 4.913 4.527 0.002 0.000 0.321 82 F C -0.812 174.956 175.800 -0.053 0.000 1.160 82 F CA -1.344 56.637 58.000 -0.033 0.000 0.890 82 F CB -0.136 38.855 39.000 -0.015 0.000 1.334 82 F HN -0.490 nan 8.300 nan 0.000 0.459 83 T N 1.483 116.191 114.554 0.257 0.000 2.752 83 T HA 0.203 4.554 4.350 0.002 0.000 0.295 83 T C -0.285 174.527 174.700 0.187 0.000 0.923 83 T CA -0.079 62.091 62.100 0.116 0.000 1.112 83 T CB 0.178 69.052 68.868 0.009 0.000 0.884 83 T HN 0.831 nan 8.240 nan 0.000 0.525 84 c N 5.544 124.223 118.600 0.132 0.000 2.540 84 c HA 0.238 4.809 4.570 0.002 0.000 0.377 84 c C 1.437 175.600 174.090 0.121 0.000 1.274 84 c CA -0.346 56.107 56.329 0.207 0.000 1.718 84 c CB -1.300 41.303 42.510 0.154 0.000 2.391 84 c HN 0.933 nan 8.230 nan 0.000 0.565 85 K N 3.622 124.057 120.400 0.058 0.000 2.355 85 K HA 0.454 4.775 4.320 0.002 0.000 0.198 85 K C 0.233 176.985 176.600 0.252 0.000 1.039 85 K CA 0.294 56.577 56.287 -0.006 0.000 1.075 85 K CB 0.523 32.878 32.500 -0.241 0.000 0.870 85 K HN 0.733 nan 8.250 nan 0.000 0.540 86 A N 1.139 124.158 122.820 0.333 0.000 2.569 86 A HA 0.562 4.883 4.320 0.002 0.000 0.292 86 A C -1.875 175.905 177.584 0.326 0.000 1.032 86 A CA -1.011 51.246 52.037 0.367 0.000 0.669 86 A CB 0.569 19.769 19.000 0.335 0.000 1.290 86 A HN 0.185 nan 8.150 nan 0.000 0.422 87 F N -0.980 119.017 119.950 0.079 0.000 2.645 87 F HA 0.850 5.378 4.527 0.002 0.000 0.310 87 F C -1.403 174.367 175.800 -0.050 0.000 1.102 87 F CA -1.190 56.656 58.000 -0.256 0.000 0.952 87 F CB 1.282 40.108 39.000 -0.290 0.000 1.326 87 F HN 0.482 nan 8.300 nan 0.000 0.456 88 V N 2.548 122.470 119.914 0.015 0.000 2.604 88 V HA 0.439 4.560 4.120 0.002 0.000 0.305 88 V C -1.237 175.056 176.094 0.331 0.000 1.043 88 V CA -0.672 61.734 62.300 0.178 0.000 0.888 88 V CB 1.822 33.752 31.823 0.178 0.000 0.995 88 V HN 0.737 nan 8.190 nan 0.000 0.429 89 F N 3.914 124.023 119.950 0.264 0.000 2.408 89 F HA 0.477 5.006 4.527 0.003 0.000 0.344 89 F C 0.106 176.014 175.800 0.182 0.000 1.112 89 F CA -0.961 57.144 58.000 0.175 0.000 1.096 89 F CB 1.144 40.264 39.000 0.200 0.000 1.129 89 F HN 0.526 nan 8.300 nan 0.000 0.486 90 D N 5.912 126.022 120.400 -0.483 0.000 2.396 90 D HA 0.148 4.789 4.640 0.002 0.000 0.225 90 D C 0.385 176.111 176.300 -0.956 0.000 1.121 90 D CA -0.076 53.637 54.000 -0.478 0.000 0.853 90 D CB 1.108 41.784 40.800 -0.206 0.000 1.043 90 D HN 0.683 nan 8.370 nan 0.000 0.500 91 K N 2.119 122.085 120.400 -0.724 0.000 2.366 91 K HA 0.019 4.340 4.320 0.002 0.000 0.198 91 K C 1.617 178.008 176.600 -0.349 0.000 1.044 91 K CA 0.493 56.461 56.287 -0.532 0.000 0.973 91 K CB 0.395 32.800 32.500 -0.158 0.000 0.767 91 K HN 0.355 nan 8.250 nan 0.000 0.475 92 A N 1.537 124.135 122.820 -0.370 0.000 1.874 92 A HA -0.050 4.271 4.320 0.002 0.000 0.214 92 A C 1.922 179.382 177.584 -0.206 0.000 1.189 92 A CA 0.907 52.791 52.037 -0.254 0.000 0.615 92 A CB -0.060 18.777 19.000 -0.271 0.000 0.830 92 A HN 0.116 nan 8.150 nan 0.000 0.443 93 R N -0.942 119.415 120.500 -0.238 0.000 2.280 93 R HA 0.125 4.466 4.340 0.002 0.000 0.195 93 R C -0.461 175.738 176.300 -0.169 0.000 0.935 93 R CA 0.222 56.226 56.100 -0.160 0.000 1.033 93 R CB 0.079 30.309 30.300 -0.117 0.000 0.964 93 R HN 0.392 nan 8.270 nan 0.000 0.489 94 K N 1.752 121.972 120.400 -0.301 0.000 3.898 94 K HA -0.210 4.111 4.320 0.002 0.000 0.282 94 K C -0.679 175.827 176.600 -0.157 0.000 1.014 94 K CA 0.542 56.661 56.287 -0.279 0.000 0.848 94 K CB -1.096 31.395 32.500 -0.014 0.000 1.469 94 K HN 0.336 nan 8.250 nan 0.000 0.446 95 Q N 1.044 120.664 119.800 -0.300 0.000 2.263 95 Q HA 0.271 4.612 4.340 0.002 0.000 0.266 95 Q C -0.872 175.036 176.000 -0.153 0.000 1.002 95 Q CA -0.799 54.917 55.803 -0.145 0.000 0.790 95 Q CB 1.535 30.200 28.738 -0.121 0.000 1.272 95 Q HN 0.449 nan 8.270 nan 0.000 0.435 96 c N 3.676 122.124 118.600 -0.253 0.000 2.593 96 c HA 0.421 4.992 4.570 0.002 0.000 0.409 96 c C -0.367 173.291 174.090 -0.720 0.000 1.304 96 c CA -0.628 55.336 56.329 -0.609 0.000 2.007 96 c CB -0.558 41.107 42.510 -1.408 0.000 2.614 96 c HN 0.599 nan 8.230 nan 0.000 0.585 97 L N 3.897 124.751 121.223 -0.615 0.000 2.305 97 L HA 0.500 4.841 4.340 0.002 0.000 0.284 97 L C -0.338 175.948 176.870 -0.974 0.000 1.013 97 L CA -0.393 54.088 54.840 -0.599 0.000 0.819 97 L CB 0.504 42.380 42.059 -0.305 0.000 1.227 97 L HN 0.674 nan 8.230 nan 0.000 0.417 98 W N 3.758 124.778 121.300 -0.467 0.000 2.520 98 W HA 0.525 5.186 4.660 0.002 0.000 0.323 98 W C -0.934 175.365 176.519 -0.368 0.000 1.062 98 W CA -0.592 56.527 57.345 -0.378 0.000 1.215 98 W CB 1.676 31.118 29.460 -0.031 0.000 1.340 98 W HN 0.214 nan 8.180 nan 0.000 0.516 99 F N 2.600 122.626 119.950 0.125 0.000 2.551 99 F HA 0.352 4.880 4.527 0.001 0.000 0.316 99 F C -1.572 173.906 175.800 -0.535 0.000 1.089 99 F CA -3.279 54.345 58.000 -0.626 0.000 0.915 99 F CB 1.147 39.408 39.000 -1.231 0.000 1.186 99 F HN 0.016 nan 8.300 nan 0.000 0.456 100 P HA 0.150 nan 4.420 nan 0.000 0.244 100 P C -1.113 176.071 177.300 -0.193 0.000 1.632 100 P CA 0.280 63.168 63.100 -0.353 0.000 0.944 100 P CB -0.413 31.023 31.700 -0.441 0.000 1.569 101 F N -1.585 118.367 119.950 0.003 0.000 2.686 101 F HA 0.609 5.137 4.527 0.002 0.000 0.311 101 F C -0.486 175.330 175.800 0.027 0.000 1.128 101 F CA -1.596 56.383 58.000 -0.035 0.000 0.946 101 F CB 0.165 39.102 39.000 -0.105 0.000 1.336 101 F HN -0.247 nan 8.300 nan 0.000 0.457 102 N N -0.840 118.049 118.700 0.315 0.000 3.124 102 N HA 0.398 5.139 4.740 0.002 0.000 0.350 102 N C 0.516 176.129 175.510 0.172 0.000 1.411 102 N CA -0.108 53.091 53.050 0.248 0.000 0.729 102 N CB -0.045 38.545 38.487 0.173 0.000 1.379 102 N HN 0.666 nan 8.380 nan 0.000 0.599 103 S N -1.526 114.227 115.700 0.089 0.000 2.522 103 S HA -0.005 4.466 4.470 0.002 0.000 0.227 103 S C 1.071 175.665 174.600 -0.010 0.000 0.986 103 S CA 0.492 58.701 58.200 0.016 0.000 0.929 103 S CB -0.561 62.641 63.200 0.003 0.000 0.769 103 S HN 0.459 nan 8.310 nan 0.000 0.529 104 M N 1.818 121.426 119.600 0.013 0.000 2.465 104 M HA 0.312 4.793 4.480 0.002 0.000 0.249 104 M C 0.276 176.571 176.300 -0.008 0.000 1.130 104 M CA 0.087 55.386 55.300 -0.002 0.000 1.067 104 M CB 0.248 32.854 32.600 0.010 0.000 1.394 104 M HN 0.067 nan 8.290 nan 0.000 0.483 105 S N 0.948 116.645 115.700 -0.006 0.000 2.548 105 S HA 0.377 4.848 4.470 0.002 0.000 0.277 105 S C 0.527 175.063 174.600 -0.106 0.000 1.315 105 S CA -0.965 57.217 58.200 -0.030 0.000 1.050 105 S CB 0.424 63.630 63.200 0.011 0.000 0.918 105 S HN 0.475 nan 8.310 nan 0.000 0.497 106 S N 1.804 117.450 115.700 -0.090 0.000 2.584 106 S HA 0.528 4.999 4.470 0.002 0.000 0.270 106 S C 1.314 175.808 174.600 -0.177 0.000 1.346 106 S CA -0.201 57.930 58.200 -0.115 0.000 1.018 106 S CB 0.160 63.315 63.200 -0.075 0.000 0.899 106 S HN 1.835 nan 8.310 nan 0.000 0.542 107 G N -0.640 108.049 108.800 -0.186 0.000 2.143 107 G HA2 -0.165 3.796 3.960 0.002 0.000 0.249 107 G HA3 -0.165 3.796 3.960 0.002 0.000 0.249 107 G C -0.150 174.536 174.900 -0.357 0.000 0.981 107 G CA 0.030 44.988 45.100 -0.237 0.000 0.665 107 G HN 1.241 nan 8.290 nan 0.000 0.528 108 V N -0.488 119.216 119.914 -0.351 0.000 2.733 108 V HA 0.848 4.969 4.120 0.002 0.000 0.306 108 V C 0.120 176.056 176.094 -0.265 0.000 1.084 108 V CA -0.188 61.851 62.300 -0.435 0.000 0.905 108 V CB 1.744 33.187 31.823 -0.633 0.000 1.010 108 V HN 0.906 nan 8.190 nan 0.000 0.424 109 K N 3.109 123.370 120.400 -0.232 0.000 2.270 109 K HA 0.713 5.035 4.320 0.002 0.000 0.255 109 K C -0.362 176.156 176.600 -0.137 0.000 0.936 109 K CA -0.861 55.335 56.287 -0.152 0.000 0.809 109 K CB 1.617 34.045 32.500 -0.120 0.000 1.131 109 K HN 0.687 nan 8.250 nan 0.000 0.427 110 K N 1.318 121.663 120.400 -0.092 0.000 2.350 110 K HA 0.200 4.521 4.320 0.002 0.000 0.279 110 K C -0.570 176.002 176.600 -0.046 0.000 1.027 110 K CA 0.267 56.516 56.287 -0.064 0.000 0.969 110 K CB 0.593 33.074 32.500 -0.032 0.000 0.954 110 K HN 0.804 nan 8.250 nan 0.000 0.474 111 E N 2.964 123.137 120.200 -0.046 0.000 2.331 111 E HA 0.186 4.537 4.350 0.002 0.000 0.275 111 E C -1.546 175.081 176.600 0.045 0.000 0.895 111 E CA -0.766 55.633 56.400 -0.002 0.000 0.753 111 E CB 0.844 30.521 29.700 -0.039 0.000 1.216 111 E HN 0.368 nan 8.360 nan 0.000 0.434 112 F N 2.721 122.653 119.950 -0.031 0.000 2.459 112 F HA 0.621 5.149 4.527 0.002 0.000 0.346 112 F C 0.305 176.117 175.800 0.021 0.000 1.128 112 F CA 1.070 59.059 58.000 -0.017 0.000 1.268 112 F CB 1.048 40.018 39.000 -0.050 0.000 1.161 112 F HN 0.424 nan 8.300 nan 0.000 0.583 113 G N 4.233 112.494 108.800 -0.897 0.000 2.682 113 G HA2 0.131 4.092 3.960 0.002 0.000 0.300 113 G HA3 0.131 4.092 3.960 0.002 0.000 0.300 113 G C -0.330 174.177 174.900 -0.654 0.000 1.396 113 G CA -0.681 44.127 45.100 -0.487 0.000 1.104 113 G HN 0.737 nan 8.290 nan 0.000 0.587 114 H N 1.392 120.198 119.070 -0.440 0.000 2.390 114 H HA -0.132 4.425 4.556 0.002 0.000 0.298 114 H C 2.336 177.495 175.328 -0.282 0.000 1.106 114 H CA 1.876 57.745 56.048 -0.298 0.000 1.297 114 H CB 0.360 30.062 29.762 -0.100 0.000 1.375 114 H HN 0.742 nan 8.280 nan 0.000 0.509 115 E N 0.475 120.498 120.200 -0.295 0.000 2.478 115 E HA -0.034 4.317 4.350 0.002 0.000 0.194 115 E C -0.323 175.953 176.600 -0.540 0.000 1.045 115 E CA -0.043 56.089 56.400 -0.447 0.000 0.868 115 E CB -0.135 29.213 29.700 -0.585 0.000 0.885 115 E HN 0.135 nan 8.360 nan 0.000 0.505 116 F N 1.804 121.676 119.950 -0.130 0.000 2.422 116 F HA 0.401 4.929 4.527 0.001 0.000 0.333 116 F C 0.259 176.011 175.800 -0.080 0.000 1.095 116 F CA -0.933 57.005 58.000 -0.103 0.000 1.038 116 F CB 1.170 40.105 39.000 -0.108 0.000 1.156 116 F HN -0.259 nan 8.300 nan 0.000 0.483 117 D N 2.594 123.111 120.400 0.194 0.000 2.505 117 D HA 0.339 4.981 4.640 0.002 0.000 0.249 117 D C -1.168 175.081 176.300 -0.084 0.000 1.082 117 D CA -0.411 53.601 54.000 0.020 0.000 0.839 117 D CB 2.630 43.463 40.800 0.055 0.000 1.317 117 D HN 0.275 nan 8.370 nan 0.000 0.497 118 L N 3.015 124.079 121.223 -0.265 0.000 2.307 118 L HA 0.408 4.749 4.340 0.002 0.000 0.282 118 L C -1.579 174.930 176.870 -0.601 0.000 1.051 118 L CA -0.327 54.353 54.840 -0.267 0.000 0.804 118 L CB 0.541 42.537 42.059 -0.105 0.000 1.197 118 L HN 0.265 nan 8.230 nan 0.000 0.431 119 Y N 3.356 123.410 120.300 -0.411 0.000 2.349 119 Y HA 0.455 5.006 4.550 0.002 0.000 0.324 119 Y C -0.292 175.501 175.900 -0.178 0.000 1.005 119 Y CA -0.610 57.176 58.100 -0.523 0.000 1.240 119 Y CB 1.382 38.883 38.460 -1.599 0.000 1.117 119 Y HN 0.570 nan 8.280 nan 0.000 0.463 120 E N 2.003 122.351 120.200 0.247 0.000 2.179 120 E HA 0.186 4.537 4.350 0.002 0.000 0.275 120 E C -0.741 176.092 176.600 0.389 0.000 0.945 120 E CA -1.053 55.532 56.400 0.308 0.000 0.792 120 E CB 1.185 30.977 29.700 0.153 0.000 1.125 120 E HN 0.384 nan 8.360 nan 0.000 0.397 121 N N 2.430 121.342 118.700 0.353 0.000 2.470 121 N HA -0.012 4.729 4.740 0.002 0.000 0.268 121 N C 0.347 175.902 175.510 0.075 0.000 1.136 121 N CA 0.328 53.438 53.050 0.100 0.000 0.961 121 N CB 0.805 39.465 38.487 0.288 0.000 1.067 121 N HN 0.415 nan 8.380 nan 0.000 0.468 122 K N 1.820 122.175 120.400 -0.074 0.000 2.209 122 K HA -0.092 4.230 4.320 0.002 0.000 0.204 122 K C 0.402 176.951 176.600 -0.085 0.000 1.048 122 K CA 0.940 57.191 56.287 -0.060 0.000 0.940 122 K CB 0.265 32.718 32.500 -0.079 0.000 0.729 122 K HN 0.551 nan 8.250 nan 0.000 0.451 123 D N -0.273 120.037 120.400 -0.149 0.000 2.309 123 D HA -0.136 4.505 4.640 0.002 0.000 0.212 123 D C 0.480 176.399 176.300 -0.636 0.000 0.968 123 D CA 1.241 54.999 54.000 -0.404 0.000 0.882 123 D CB 0.117 40.581 40.800 -0.560 0.000 0.918 123 D HN 0.351 nan 8.370 nan 0.000 0.503 124 Y N -0.436 119.872 120.300 0.013 0.000 2.706 124 Y HA 0.362 4.914 4.550 0.003 0.000 0.255 124 Y C 0.410 176.322 175.900 0.019 0.000 1.163 124 Y CA -0.373 57.745 58.100 0.031 0.000 1.174 124 Y CB 0.618 39.115 38.460 0.061 0.000 1.200 124 Y HN -0.223 nan 8.280 nan 0.000 0.544 125 I N 1.483 122.089 120.570 0.059 0.000 2.354 125 I HA 0.255 4.426 4.170 0.002 0.000 0.286 125 I C 0.314 176.423 176.117 -0.015 0.000 1.007 125 I CA -0.865 60.440 61.300 0.007 0.000 1.167 125 I CB 1.104 39.074 38.000 -0.049 0.000 1.320 125 I HN 0.078 nan 8.210 nan 0.000 0.458 126 R N 5.633 126.137 120.500 0.006 0.000 2.537 126 R HA -0.065 4.276 4.340 0.002 0.000 0.281 126 R C 0.449 176.796 176.300 0.078 0.000 0.988 126 R CA 0.338 56.458 56.100 0.035 0.000 1.077 126 R CB 0.395 30.727 30.300 0.052 0.000 0.932 126 R HN 0.725 nan 8.270 nan 0.000 0.409 127 N N 3.669 122.418 118.700 0.082 0.000 2.328 127 N HA 0.052 4.793 4.740 0.002 0.000 0.247 127 N C -0.792 174.782 175.510 0.107 0.000 1.165 127 N CA -0.501 52.632 53.050 0.138 0.000 0.873 127 N CB -0.223 38.302 38.487 0.064 0.000 1.125 127 N HN 0.511 nan 8.380 nan 0.000 0.513 128 c N -0.792 117.865 118.600 0.095 0.000 3.173 128 c HA 0.789 5.360 4.570 0.002 0.000 0.310 128 c C 0.207 174.320 174.090 0.038 0.000 1.306 128 c CA -1.677 54.666 56.329 0.023 0.000 1.426 128 c CB 0.465 42.981 42.510 0.010 0.000 1.800 128 c HN 0.327 nan 8.230 nan 0.000 0.470 129 I N 0.166 120.724 120.570 -0.021 0.000 2.428 129 I HA 0.620 4.792 4.170 0.002 0.000 0.296 129 I C -0.615 175.511 176.117 0.014 0.000 0.985 129 I CA -0.417 60.882 61.300 -0.002 0.000 1.260 129 I CB 0.822 38.781 38.000 -0.069 0.000 1.389 129 I HN 0.489 nan 8.210 nan 0.000 0.484 130 I N 5.810 126.400 120.570 0.034 0.000 2.304 130 I HA 0.389 4.561 4.170 0.002 0.000 0.291 130 I C 1.109 177.239 176.117 0.022 0.000 1.018 130 I CA 0.842 62.157 61.300 0.026 0.000 1.260 130 I CB 0.234 38.253 38.000 0.031 0.000 1.390 130 I HN 1.130 nan 8.210 nan 0.000 0.475 131 G N 7.568 116.376 108.800 0.013 0.000 2.595 131 G HA2 -0.266 3.695 3.960 0.002 0.000 0.297 131 G HA3 -0.266 3.695 3.960 0.002 0.000 0.297 131 G C 0.747 175.654 174.900 0.011 0.000 1.181 131 G CA 0.039 45.146 45.100 0.012 0.000 0.963 131 G HN 0.514 nan 8.290 nan 0.000 0.541 132 E N 2.216 122.427 120.200 0.019 0.000 2.452 132 E HA 0.327 4.678 4.350 0.002 0.000 0.197 132 E C 1.710 178.328 176.600 0.031 0.000 1.022 132 E CA 1.237 57.649 56.400 0.021 0.000 0.890 132 E CB 0.326 30.041 29.700 0.026 0.000 0.918 132 E HN 2.077 nan 8.360 nan 0.000 0.496 133 G N 2.468 111.291 108.800 0.039 0.000 2.165 133 G HA2 -0.314 3.647 3.960 0.002 0.000 0.226 133 G HA3 -0.314 3.647 3.960 0.002 0.000 0.226 133 G C 0.607 175.559 174.900 0.086 0.000 1.035 133 G CA 0.529 45.667 45.100 0.064 0.000 0.744 133 G HN 0.342 nan 8.290 nan 0.000 0.501 134 E N 0.158 120.397 120.200 0.064 0.000 2.401 134 E HA -0.039 4.312 4.350 0.002 0.000 0.199 134 E C 2.128 178.755 176.600 0.045 0.000 1.023 134 E CA 1.389 57.822 56.400 0.055 0.000 0.859 134 E CB -0.036 29.695 29.700 0.052 0.000 0.780 134 E HN 0.822 nan 8.360 nan 0.000 0.523 135 S N -0.996 114.739 115.700 0.059 0.000 2.730 135 S HA 0.039 4.510 4.470 0.002 0.000 0.244 135 S C -0.084 174.549 174.600 0.055 0.000 1.022 135 S CA -0.790 57.433 58.200 0.038 0.000 1.014 135 S CB -0.168 63.050 63.200 0.029 0.000 0.963 135 S HN 0.265 nan 8.310 nan 0.000 0.540 136 Y N 3.531 123.811 120.300 -0.034 0.000 2.620 136 Y HA 0.325 4.876 4.550 0.002 0.000 0.330 136 Y C 0.723 176.584 175.900 -0.065 0.000 1.186 136 Y CA 0.134 58.208 58.100 -0.043 0.000 1.467 136 Y CB 0.543 38.980 38.460 -0.037 0.000 1.262 136 Y HN 0.124 nan 8.280 nan 0.000 0.550 137 K N 4.799 124.725 120.400 -0.791 0.000 2.533 137 K HA 0.231 4.553 4.320 0.002 0.000 0.202 137 K C 0.563 176.663 176.600 -0.834 0.000 1.096 137 K CA 0.212 56.098 56.287 -0.668 0.000 1.056 137 K CB 0.895 33.205 32.500 -0.316 0.000 0.890 137 K HN 0.842 nan 8.250 nan 0.000 0.552 138 G N 1.215 109.207 108.800 -1.347 0.000 2.653 138 G HA2 0.076 4.037 3.960 0.002 0.000 0.265 138 G HA3 0.076 4.037 3.960 0.002 0.000 0.265 138 G C 0.716 175.240 174.900 -0.626 0.000 1.237 138 G CA -0.049 44.619 45.100 -0.720 0.000 0.946 138 G HN 0.119 nan 8.290 nan 0.000 0.522 139 T N -2.562 111.800 114.554 -0.319 0.000 3.214 139 T HA 0.254 4.605 4.350 0.002 0.000 0.264 139 T C 0.447 175.229 174.700 0.135 0.000 1.012 139 T CA -0.403 61.515 62.100 -0.305 0.000 0.901 139 T CB -0.001 68.754 68.868 -0.188 0.000 1.070 139 T HN 0.212 nan 8.240 nan 0.000 0.561 140 V N 3.726 123.766 119.914 0.210 0.000 2.493 140 V HA 0.166 4.288 4.120 0.002 0.000 0.292 140 V C 1.200 177.460 176.094 0.277 0.000 1.016 140 V CA 0.667 63.102 62.300 0.224 0.000 1.097 140 V CB 0.287 32.227 31.823 0.195 0.000 0.947 140 V HN 0.792 nan 8.190 nan 0.000 0.479 141 S N 4.186 120.015 115.700 0.216 0.000 2.664 141 S HA 0.473 4.945 4.470 0.002 0.000 0.245 141 S C -0.353 174.301 174.600 0.089 0.000 1.019 141 S CA -0.374 57.936 58.200 0.184 0.000 0.996 141 S CB -0.046 63.255 63.200 0.167 0.000 0.878 141 S HN 0.414 nan 8.310 nan 0.000 0.493 142 I N 2.495 123.111 120.570 0.077 0.000 2.608 142 I HA 0.423 4.595 4.170 0.002 0.000 0.295 142 I C 0.444 176.578 176.117 0.028 0.000 1.049 142 I CA -0.224 61.101 61.300 0.041 0.000 1.063 142 I CB 2.318 40.341 38.000 0.039 0.000 1.248 142 I HN 0.296 nan 8.210 nan 0.000 0.424 143 T N 1.548 116.112 114.554 0.016 0.000 2.868 143 T HA 0.191 4.542 4.350 0.002 0.000 0.292 143 T C 1.133 175.838 174.700 0.009 0.000 1.028 143 T CA -0.461 61.647 62.100 0.013 0.000 1.059 143 T CB 0.866 69.738 68.868 0.007 0.000 0.991 143 T HN 0.668 nan 8.240 nan 0.000 0.531 144 K N 0.561 120.965 120.400 0.007 0.000 2.173 144 K HA -0.173 4.148 4.320 0.002 0.000 0.207 144 K C 2.016 178.615 176.600 -0.002 0.000 1.046 144 K CA 2.009 58.295 56.287 -0.000 0.000 0.929 144 K CB -0.551 31.948 32.500 -0.001 0.000 0.720 144 K HN 0.808 nan 8.250 nan 0.000 0.453 145 S N -2.148 113.550 115.700 -0.003 0.000 2.556 145 S HA 0.205 4.677 4.470 0.002 0.000 0.216 145 S C 1.063 175.662 174.600 -0.000 0.000 0.970 145 S CA 0.344 58.541 58.200 -0.004 0.000 0.912 145 S CB 0.922 64.116 63.200 -0.010 0.000 0.790 145 S HN 0.473 nan 8.310 nan 0.000 0.504 146 G N 1.092 109.894 108.800 0.003 0.000 2.192 146 G HA2 -0.143 3.818 3.960 0.002 0.000 0.193 146 G HA3 -0.143 3.818 3.960 0.002 0.000 0.193 146 G C -0.129 174.777 174.900 0.009 0.000 0.999 146 G CA -0.305 44.799 45.100 0.007 0.000 0.659 146 G HN 0.532 nan 8.290 nan 0.000 0.503 147 I N 1.452 122.026 120.570 0.008 0.000 2.496 147 I HA 0.290 4.462 4.170 0.002 0.000 0.285 147 I C 0.930 177.054 176.117 0.011 0.000 1.080 147 I CA -0.385 60.921 61.300 0.010 0.000 1.404 147 I CB 1.083 39.089 38.000 0.011 0.000 1.403 147 I HN 0.020 nan 8.210 nan 0.000 0.539 148 K N 5.375 125.782 120.400 0.012 0.000 2.412 148 K HA 0.216 4.538 4.320 0.002 0.000 0.281 148 K C -0.683 175.914 176.600 -0.005 0.000 1.027 148 K CA -0.494 55.798 56.287 0.009 0.000 0.989 148 K CB 0.526 33.033 32.500 0.011 0.000 0.935 148 K HN 0.695 nan 8.250 nan 0.000 0.475 149 c N 3.161 121.746 118.600 -0.025 0.000 2.657 149 c HA 0.074 4.645 4.570 0.002 0.000 0.404 149 c C 0.550 174.587 174.090 -0.088 0.000 1.291 149 c CA -0.532 55.751 56.329 -0.077 0.000 2.218 149 c CB 0.537 42.968 42.510 -0.132 0.000 2.687 149 c HN 0.746 nan 8.230 nan 0.000 0.634 150 Q N 2.348 122.086 119.800 -0.104 0.000 2.304 150 Q HA 0.195 4.536 4.340 0.002 0.000 0.260 150 Q C -2.334 173.540 176.000 -0.210 0.000 0.965 150 Q CA -1.037 54.715 55.803 -0.085 0.000 0.898 150 Q CB 0.663 29.410 28.738 0.014 0.000 1.196 150 Q HN 0.437 nan 8.270 nan 0.000 0.402 151 P HA -0.097 nan 4.420 nan 0.000 0.264 151 P C -0.589 176.717 177.300 0.010 0.000 1.193 151 P CA 0.269 63.330 63.100 -0.065 0.000 0.763 151 P CB 0.236 31.941 31.700 0.009 0.000 0.810 152 W N 1.971 123.322 121.300 0.085 0.000 2.392 152 W HA -0.164 4.497 4.660 0.002 0.000 0.279 152 W C 2.405 179.086 176.519 0.271 0.000 1.225 152 W CA 1.667 59.133 57.345 0.202 0.000 1.233 152 W CB -1.278 28.260 29.460 0.131 0.000 1.122 152 W HN 0.359 nan 8.180 nan 0.000 0.561 153 S N -1.198 114.705 115.700 0.338 0.000 2.436 153 S HA -0.004 4.468 4.470 0.002 0.000 0.228 153 S C 1.263 175.940 174.600 0.129 0.000 1.014 153 S CA 0.493 58.817 58.200 0.206 0.000 0.950 153 S CB -0.600 62.687 63.200 0.145 0.000 0.784 153 S HN 0.015 nan 8.310 nan 0.000 0.504 154 S N 0.446 116.220 115.700 0.123 0.000 2.572 154 S HA 0.358 4.830 4.470 0.002 0.000 0.279 154 S C 0.715 175.348 174.600 0.055 0.000 1.341 154 S CA -0.386 57.855 58.200 0.068 0.000 1.043 154 S CB 0.351 63.581 63.200 0.049 0.000 0.887 154 S HN 0.393 nan 8.310 nan 0.000 0.516 155 M N 3.361 122.959 119.600 -0.003 0.000 2.313 155 M HA 0.345 4.826 4.480 0.002 0.000 0.273 155 M C -0.506 175.776 176.300 -0.031 0.000 1.049 155 M CA 0.297 55.570 55.300 -0.046 0.000 1.004 155 M CB -0.179 32.376 32.600 -0.075 0.000 1.461 155 M HN 0.494 nan 8.290 nan 0.000 0.514 156 I N 2.471 123.029 120.570 -0.021 0.000 2.359 156 I HA 0.189 4.361 4.170 0.002 0.000 0.294 156 I C -1.389 174.709 176.117 -0.032 0.000 0.987 156 I CA -1.441 59.832 61.300 -0.045 0.000 1.225 156 I CB 1.861 39.840 38.000 -0.034 0.000 1.366 156 I HN -0.091 nan 8.210 nan 0.000 0.466 157 P HA 0.046 nan 4.420 nan 0.000 0.245 157 P C -0.405 176.645 177.300 -0.417 0.000 1.206 157 P CA 0.628 63.562 63.100 -0.276 0.000 0.781 157 P CB 0.059 31.524 31.700 -0.392 0.000 0.994 158 H N -0.656 118.394 119.070 -0.033 0.000 2.489 158 H HA 0.557 5.115 4.556 0.002 0.000 0.343 158 H C 0.428 175.694 175.328 -0.103 0.000 1.086 158 H CA -0.558 55.450 56.048 -0.066 0.000 1.198 158 H CB 0.814 30.519 29.762 -0.095 0.000 1.490 158 H HN -0.115 nan 8.280 nan 0.000 0.504 159 E N 3.392 123.609 120.200 0.028 0.000 2.289 159 E HA 0.327 4.678 4.350 0.002 0.000 0.278 159 E C -0.446 176.149 176.600 -0.008 0.000 1.032 159 E CA -0.622 55.755 56.400 -0.040 0.000 0.854 159 E CB 0.370 30.060 29.700 -0.018 0.000 1.046 159 E HN 0.871 nan 8.360 nan 0.000 0.409 160 H N -1.423 117.613 119.070 -0.056 0.000 2.942 160 H HA 0.531 5.088 4.556 0.002 0.000 0.316 160 H C 0.152 175.572 175.328 0.153 0.000 1.323 160 H CA -0.192 55.891 56.048 0.059 0.000 1.144 160 H CB 1.172 30.894 29.762 -0.066 0.000 1.866 160 H HN 0.306 nan 8.280 nan 0.000 0.545 161 S N -0.184 115.737 115.700 0.367 0.000 2.421 161 S HA 0.084 4.556 4.470 0.002 0.000 0.224 161 S C 0.482 175.264 174.600 0.303 0.000 1.035 161 S CA 0.080 58.353 58.200 0.121 0.000 0.953 161 S CB -0.184 62.927 63.200 -0.148 0.000 0.810 161 S HN 0.384 nan 8.310 nan 0.000 0.497 162 F N 2.824 123.251 119.950 0.794 0.000 2.650 162 F HA 0.290 4.818 4.527 0.002 0.000 0.338 162 F C -0.063 176.120 175.800 0.640 0.000 1.311 162 F CA -0.180 58.224 58.000 0.674 0.000 1.106 162 F CB -0.795 38.490 39.000 0.476 0.000 1.500 162 F HN 0.003 nan 8.300 nan 0.000 0.670 163 L N 4.956 126.523 121.223 0.575 0.000 2.325 163 L HA 0.380 4.721 4.340 0.002 0.000 0.278 163 L C -1.196 175.862 176.870 0.313 0.000 1.023 163 L CA -1.939 53.135 54.840 0.391 0.000 0.811 163 L CB 1.617 43.811 42.059 0.226 0.000 1.249 163 L HN 0.074 nan 8.230 nan 0.000 0.431 164 P HA -0.253 nan 4.420 nan 0.000 0.219 164 P C 1.258 178.626 177.300 0.114 0.000 1.153 164 P CA 1.733 64.907 63.100 0.123 0.000 0.865 164 P CB 0.013 31.766 31.700 0.088 0.000 0.788 165 S N -0.195 115.561 115.700 0.094 0.000 2.383 165 S HA -0.094 4.377 4.470 0.002 0.000 0.227 165 S C 1.950 176.548 174.600 -0.003 0.000 1.026 165 S CA 1.421 59.643 58.200 0.036 0.000 0.981 165 S CB -1.253 61.961 63.200 0.023 0.000 0.818 165 S HN 0.349 nan 8.310 nan 0.000 0.472 166 S N -0.570 115.125 115.700 -0.009 0.000 2.577 166 S HA 0.269 4.740 4.470 0.002 0.000 0.219 166 S C -0.152 174.205 174.600 -0.405 0.000 0.962 166 S CA -0.604 57.487 58.200 -0.180 0.000 0.921 166 S CB -0.412 62.662 63.200 -0.210 0.000 0.789 166 S HN 0.501 nan 8.310 nan 0.000 0.497 167 Y N 2.078 122.390 120.300 0.021 0.000 2.555 167 Y HA 0.425 4.976 4.550 0.002 0.000 0.317 167 Y C 0.128 176.022 175.900 -0.010 0.000 0.928 167 Y CA -1.149 56.961 58.100 0.017 0.000 1.116 167 Y CB 0.316 38.801 38.460 0.041 0.000 1.169 167 Y HN 0.073 nan 8.280 nan 0.000 0.627 168 R N 0.433 120.971 120.500 0.064 0.000 2.537 168 R HA 0.213 4.555 4.340 0.002 0.000 0.281 168 R C 1.180 177.503 176.300 0.039 0.000 0.988 168 R CA 1.205 57.326 56.100 0.035 0.000 1.077 168 R CB 0.025 30.325 30.300 0.000 0.000 0.932 168 R HN 0.793 nan 8.270 nan 0.000 0.409 169 G N 2.188 111.002 108.800 0.024 0.000 2.136 169 G HA2 -0.244 3.718 3.960 0.002 0.000 0.242 169 G HA3 -0.244 3.718 3.960 0.002 0.000 0.242 169 G C 0.446 175.348 174.900 0.003 0.000 0.989 169 G CA -0.047 45.059 45.100 0.010 0.000 0.682 169 G HN 0.501 nan 8.290 nan 0.000 0.522 170 K N 0.386 120.785 120.400 -0.003 0.000 2.438 170 K HA 0.230 4.552 4.320 0.002 0.000 0.205 170 K C 0.560 177.081 176.600 -0.133 0.000 1.033 170 K CA 0.109 56.365 56.287 -0.052 0.000 1.089 170 K CB 0.316 32.800 32.500 -0.028 0.000 0.857 170 K HN 0.404 nan 8.250 nan 0.000 0.522 171 D N 1.342 121.687 120.400 -0.092 0.000 2.755 171 D HA -0.193 4.449 4.640 0.002 0.000 0.227 171 D C -0.699 175.494 176.300 -0.178 0.000 1.211 171 D CA 0.338 54.287 54.000 -0.085 0.000 0.663 171 D CB -0.904 39.854 40.800 -0.069 0.000 0.983 171 D HN 0.210 nan 8.370 nan 0.000 0.407 172 L N 1.306 122.347 121.223 -0.302 0.000 2.583 172 L HA 0.166 4.508 4.340 0.002 0.000 0.239 172 L C 0.784 177.503 176.870 -0.251 0.000 1.347 172 L CA -0.247 54.184 54.840 -0.681 0.000 1.246 172 L CB -0.145 41.446 42.059 -0.781 0.000 1.496 172 L HN 0.168 nan 8.230 nan 0.000 0.413 173 Q N 0.308 120.088 119.800 -0.033 0.000 2.333 173 Q HA 0.362 4.703 4.340 0.002 0.000 0.266 173 Q C 0.696 176.674 176.000 -0.036 0.000 1.053 173 Q CA -0.750 55.098 55.803 0.074 0.000 0.890 173 Q CB 1.448 30.263 28.738 0.128 0.000 1.337 173 Q HN 0.205 nan 8.270 nan 0.000 0.474 174 E N 1.363 121.480 120.200 -0.138 0.000 3.538 174 E HA -0.279 4.073 4.350 0.002 0.000 0.425 174 E C 0.339 176.843 176.600 -0.160 0.000 1.612 174 E CA 1.944 58.166 56.400 -0.295 0.000 1.581 174 E CB -0.969 28.273 29.700 -0.763 0.000 1.518 174 E HN 0.891 nan 8.360 nan 0.000 0.424 175 N N 0.342 118.827 118.700 -0.359 0.000 2.646 175 N HA 0.114 4.855 4.740 0.002 0.000 0.303 175 N C -1.335 174.167 175.510 -0.012 0.000 1.921 175 N CA -0.201 52.751 53.050 -0.163 0.000 0.872 175 N CB -0.385 38.011 38.487 -0.152 0.000 1.327 175 N HN 0.087 nan 8.380 nan 0.000 0.492 176 Y N 0.171 120.675 120.300 0.340 0.000 2.299 176 Y HA 0.315 4.866 4.550 0.002 0.000 0.326 176 Y C 1.128 177.210 175.900 0.303 0.000 1.164 176 Y CA -1.564 56.685 58.100 0.249 0.000 1.234 176 Y CB 0.729 39.274 38.460 0.141 0.000 1.219 176 Y HN 0.154 nan 8.280 nan 0.000 0.497 177 c N 5.936 124.770 118.600 0.390 0.000 2.592 177 c HA 0.264 4.835 4.570 0.002 0.000 0.408 177 c C 0.612 174.848 174.090 0.245 0.000 1.436 177 c CA -0.400 56.068 56.329 0.232 0.000 1.595 177 c CB -1.503 41.102 42.510 0.158 0.000 2.487 177 c HN 0.626 nan 8.230 nan 0.000 0.610 178 R N 2.506 123.006 120.500 0.000 0.000 2.817 178 R HA 0.418 4.759 4.340 0.002 0.000 0.268 178 R C -0.895 175.186 176.300 -0.366 0.000 1.027 178 R CA -0.725 55.284 56.100 -0.153 0.000 0.928 178 R CB 1.379 31.452 30.300 -0.378 0.000 1.228 178 R HN 0.605 nan 8.270 nan 0.000 0.469 179 N N 1.377 119.989 118.700 -0.147 0.000 2.752 179 N HA 0.281 5.023 4.740 0.002 0.000 0.260 179 N C -2.247 173.272 175.510 0.015 0.000 1.562 179 N CA -1.737 51.350 53.050 0.062 0.000 0.788 179 N CB 0.991 39.568 38.487 0.151 0.000 1.192 179 N HN 0.128 nan 8.380 nan 0.000 0.503 180 P HA 0.066 nan 4.420 nan 0.000 0.223 180 P C 0.455 177.793 177.300 0.063 0.000 1.151 180 P CA 0.876 63.896 63.100 -0.132 0.000 0.787 180 P CB 0.409 31.824 31.700 -0.474 0.000 0.788 181 R N -1.217 119.370 120.500 0.146 0.000 2.427 181 R HA 0.358 4.700 4.340 0.002 0.000 0.262 181 R C 0.957 177.335 176.300 0.130 0.000 0.943 181 R CA 0.396 56.617 56.100 0.201 0.000 1.081 181 R CB -0.358 30.101 30.300 0.265 0.000 1.166 181 R HN 0.033 nan 8.270 nan 0.000 0.534 182 G N 1.862 110.725 108.800 0.105 0.000 2.305 182 G HA2 -0.331 3.630 3.960 0.002 0.000 0.287 182 G HA3 -0.331 3.630 3.960 0.002 0.000 0.287 182 G C -0.229 174.706 174.900 0.058 0.000 1.036 182 G CA 0.357 45.503 45.100 0.077 0.000 0.887 182 G HN 0.405 nan 8.290 nan 0.000 0.505 183 E N 0.101 120.333 120.200 0.053 0.000 2.376 183 E HA 0.370 4.721 4.350 0.002 0.000 0.254 183 E C 0.719 177.312 176.600 -0.011 0.000 1.213 183 E CA -0.707 55.694 56.400 0.001 0.000 0.945 183 E CB 0.573 30.235 29.700 -0.065 0.000 1.057 183 E HN 0.391 nan 8.360 nan 0.000 0.479 184 E N -0.107 120.071 120.200 -0.037 0.000 2.438 184 E HA 0.012 4.364 4.350 0.002 0.000 0.261 184 E C 0.825 177.397 176.600 -0.047 0.000 1.103 184 E CA 0.942 57.321 56.400 -0.036 0.000 0.959 184 E CB 0.416 30.090 29.700 -0.042 0.000 0.958 184 E HN 0.842 nan 8.360 nan 0.000 0.447 185 G N 0.822 109.607 108.800 -0.025 0.000 2.179 185 G HA2 -0.271 3.690 3.960 0.002 0.000 0.260 185 G HA3 -0.271 3.690 3.960 0.002 0.000 0.260 185 G C 0.795 175.706 174.900 0.018 0.000 0.977 185 G CA 0.464 45.555 45.100 -0.015 0.000 0.641 185 G HN 1.165 nan 8.290 nan 0.000 0.533 186 G N -0.200 108.619 108.800 0.031 0.000 2.575 186 G HA2 -0.033 3.929 3.960 0.002 0.000 0.267 186 G HA3 -0.033 3.929 3.960 0.002 0.000 0.267 186 G C -1.599 173.387 174.900 0.142 0.000 1.264 186 G CA 0.364 45.496 45.100 0.053 0.000 0.935 186 G HN 1.041 nan 8.290 nan 0.000 0.568 187 P HA 0.316 nan 4.420 nan 0.000 0.266 187 P C 0.073 177.473 177.300 0.166 0.000 1.195 187 P CA 1.015 64.154 63.100 0.067 0.000 0.768 187 P CB 0.258 31.891 31.700 -0.110 0.000 0.838 188 W N 1.990 123.268 121.300 -0.036 0.000 2.988 188 W HA 0.612 5.273 4.660 0.002 0.000 0.355 188 W C -1.520 174.960 176.519 -0.065 0.000 1.233 188 W CA -0.906 56.392 57.345 -0.078 0.000 1.176 188 W CB 0.309 29.678 29.460 -0.152 0.000 1.477 188 W HN 0.659 nan 8.180 nan 0.000 0.582 189 c N -0.983 117.568 118.600 -0.081 0.000 3.336 189 c HA 0.809 5.380 4.570 0.002 0.000 0.339 189 c C -1.063 172.766 174.090 -0.435 0.000 1.468 189 c CA -0.925 55.067 56.329 -0.561 0.000 1.287 189 c CB 1.219 43.499 42.510 -0.382 0.000 1.682 189 c HN 0.527 nan 8.230 nan 0.000 0.451 190 F N 1.164 120.817 119.950 -0.495 0.000 2.379 190 F HA 0.591 5.119 4.527 0.002 0.000 0.332 190 F C 1.182 176.865 175.800 -0.196 0.000 1.096 190 F CA 0.124 57.965 58.000 -0.266 0.000 1.105 190 F CB 1.618 40.427 39.000 -0.318 0.000 1.189 190 F HN 0.691 nan 8.300 nan 0.000 0.515 191 T N 0.790 115.405 114.554 0.101 0.000 2.918 191 T HA 0.092 4.443 4.350 0.002 0.000 0.283 191 T C 1.143 175.919 174.700 0.128 0.000 1.001 191 T CA -0.391 61.753 62.100 0.073 0.000 1.041 191 T CB 1.723 70.620 68.868 0.049 0.000 1.028 191 T HN 0.684 nan 8.240 nan 0.000 0.511 192 S N 1.421 117.163 115.700 0.070 0.000 2.368 192 S HA -0.040 4.431 4.470 0.002 0.000 0.225 192 S C 0.904 175.551 174.600 0.078 0.000 1.030 192 S CA 0.975 59.211 58.200 0.059 0.000 0.999 192 S CB -0.256 62.961 63.200 0.030 0.000 0.844 192 S HN 0.579 nan 8.310 nan 0.000 0.459 193 N N 1.539 120.293 118.700 0.090 0.000 2.499 193 N HA 0.234 4.976 4.740 0.002 0.000 0.281 193 N C -2.340 173.253 175.510 0.138 0.000 1.098 193 N CA -1.612 51.486 53.050 0.079 0.000 0.979 193 N CB 0.993 39.510 38.487 0.051 0.000 1.121 193 N HN 0.138 nan 8.380 nan 0.000 0.466 194 P HA 0.071 nan 4.420 nan 0.000 0.245 194 P C 0.851 178.207 177.300 0.094 0.000 1.212 194 P CA 0.753 63.849 63.100 -0.005 0.000 0.774 194 P CB 0.212 31.866 31.700 -0.077 0.000 0.999 195 E N -0.293 119.962 120.200 0.091 0.000 2.190 195 E HA 0.075 4.427 4.350 0.002 0.000 0.191 195 E C 0.898 177.545 176.600 0.078 0.000 0.978 195 E CA 0.648 57.090 56.400 0.070 0.000 0.839 195 E CB -0.482 29.236 29.700 0.032 0.000 0.787 195 E HN 0.062 nan 8.360 nan 0.000 0.473 196 V N 1.559 121.524 119.914 0.085 0.000 2.357 196 V HA 0.340 4.461 4.120 0.002 0.000 0.284 196 V C 1.125 177.199 176.094 -0.033 0.000 1.018 196 V CA -0.396 61.902 62.300 -0.003 0.000 0.841 196 V CB 1.317 33.113 31.823 -0.045 0.000 0.991 196 V HN 0.499 nan 8.190 nan 0.000 0.437 197 R N 4.222 124.609 120.500 -0.187 0.000 2.056 197 R HA 0.022 4.363 4.340 0.002 0.000 0.227 197 R C 0.040 176.245 176.300 -0.159 0.000 1.149 197 R CA 1.282 57.099 56.100 -0.471 0.000 0.937 197 R CB 0.155 30.377 30.300 -0.131 0.000 0.835 197 R HN 0.755 nan 8.270 nan 0.000 0.430 198 Y N -1.265 118.952 120.300 -0.138 0.000 2.477 198 Y HA 0.639 5.190 4.550 0.002 0.000 0.347 198 Y C -1.215 174.617 175.900 -0.114 0.000 0.981 198 Y CA -1.205 56.786 58.100 -0.183 0.000 1.033 198 Y CB 1.517 39.750 38.460 -0.379 0.000 1.245 198 Y HN -0.037 nan 8.280 nan 0.000 0.455 199 E N 2.154 122.410 120.200 0.095 0.000 2.383 199 E HA 0.523 4.874 4.350 0.002 0.000 0.275 199 E C -1.126 175.566 176.600 0.154 0.000 0.918 199 E CA -1.279 55.158 56.400 0.062 0.000 0.764 199 E CB 3.047 32.741 29.700 -0.010 0.000 1.252 199 E HN 0.820 nan 8.360 nan 0.000 0.449 200 V N -0.321 119.666 119.914 0.121 0.000 2.963 200 V HA 0.240 4.361 4.120 0.002 0.000 0.306 200 V C 0.225 176.361 176.094 0.070 0.000 1.077 200 V CA -0.610 61.763 62.300 0.123 0.000 1.124 200 V CB 0.410 32.273 31.823 0.066 0.000 0.987 200 V HN 0.644 nan 8.190 nan 0.000 0.487 201 c N 2.829 121.462 118.600 0.055 0.000 2.351 201 c HA 0.462 5.034 4.570 0.002 0.000 0.359 201 c C 0.553 174.629 174.090 -0.023 0.000 1.193 201 c CA -0.080 56.254 56.329 0.008 0.000 2.270 201 c CB 0.741 43.246 42.510 -0.009 0.000 2.369 201 c HN 1.028 nan 8.230 nan 0.000 0.553 202 D N 1.363 121.745 120.400 -0.031 0.000 2.638 202 D HA 0.416 5.058 4.640 0.002 0.000 0.245 202 D C -0.472 175.788 176.300 -0.067 0.000 1.176 202 D CA 0.069 54.046 54.000 -0.039 0.000 0.996 202 D CB -0.357 40.430 40.800 -0.022 0.000 1.012 202 D HN 0.366 nan 8.370 nan 0.000 0.515 203 I N 3.236 123.738 120.570 -0.115 0.000 2.359 203 I HA 0.340 4.511 4.170 0.002 0.000 0.294 203 I C -1.686 174.362 176.117 -0.114 0.000 0.987 203 I CA -1.952 59.252 61.300 -0.161 0.000 1.225 203 I CB 1.613 39.400 38.000 -0.355 0.000 1.366 203 I HN 0.160 nan 8.210 nan 0.000 0.466 204 P HA 0.127 nan 4.420 nan 0.000 0.274 204 P C -1.154 176.115 177.300 -0.051 0.000 1.231 204 P CA -0.579 62.490 63.100 -0.052 0.000 0.790 204 P CB 0.676 32.356 31.700 -0.034 0.000 0.951 205 Q N 0.579 120.358 119.800 -0.035 0.000 2.327 205 Q HA 0.078 4.419 4.340 0.002 0.000 0.254 205 Q C 1.277 177.269 176.000 -0.013 0.000 0.952 205 Q CA -0.027 55.761 55.803 -0.024 0.000 0.884 205 Q CB 0.806 29.534 28.738 -0.017 0.000 1.224 205 Q HN 0.528 nan 8.270 nan 0.000 0.422 206 c N 0.887 119.484 118.600 -0.005 0.000 2.413 206 c HA -0.182 4.389 4.570 0.002 0.000 0.276 206 c C 2.636 176.725 174.090 -0.000 0.000 1.236 206 c CA 1.353 57.682 56.329 0.002 0.000 1.735 206 c CB -1.133 41.383 42.510 0.010 0.000 2.031 206 c HN 0.970 nan 8.230 nan 0.000 0.474 207 S N -0.107 115.593 115.700 -0.000 0.000 2.462 207 S HA -0.109 4.363 4.470 0.002 0.000 0.243 207 S C 0.345 174.943 174.600 -0.003 0.000 1.003 207 S CA 1.780 59.980 58.200 -0.000 0.000 0.970 207 S CB -0.174 63.026 63.200 -0.000 0.000 0.762 207 S HN 0.880 nan 8.310 nan 0.000 0.510 208 E N 0.000 120.197 120.200 -0.006 0.000 2.725 208 E HA 0.000 4.351 4.350 0.002 0.000 0.291 208 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 208 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440