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_B 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 0.000 176.325 176.300 0.042 0.000 0.893 36 R CA 0.000 56.123 56.100 0.039 0.000 0.921 36 R CB 0.000 30.326 30.300 0.043 0.000 0.687 37 N N 1.802 120.543 118.700 0.067 0.000 2.437 37 N HA 0.082 4.826 4.740 0.006 0.000 0.243 37 N C 0.370 175.924 175.510 0.074 0.000 1.041 37 N CA 0.212 53.291 53.050 0.047 0.000 0.940 37 N CB 1.785 40.296 38.487 0.040 0.000 1.133 37 N HN 0.731 nan 8.380 nan 0.000 0.506 38 T N -0.367 114.231 114.554 0.073 0.000 3.163 38 T HA -0.003 4.350 4.350 0.006 0.000 0.260 38 T C 1.881 176.743 174.700 0.270 0.000 1.156 38 T CA 0.232 62.431 62.100 0.166 0.000 1.072 38 T CB -0.071 68.921 68.868 0.207 0.000 0.937 38 T HN 0.489 nan 8.240 nan 0.000 0.528 39 I N 1.050 121.650 120.570 0.050 0.000 2.286 39 I HA -0.212 3.962 4.170 0.006 0.000 0.248 39 I C 2.133 178.322 176.117 0.120 0.000 1.115 39 I CA 1.322 62.598 61.300 -0.040 0.000 1.392 39 I CB -0.159 37.630 38.000 -0.350 0.000 1.065 39 I HN 0.356 nan 8.210 nan 0.000 0.418 40 H N 0.588 119.809 119.070 0.250 0.000 2.556 40 H HA 0.000 4.559 4.556 0.005 0.000 0.268 40 H C 1.229 176.690 175.328 0.222 0.000 0.996 40 H CA 0.627 56.812 56.048 0.228 0.000 1.157 40 H CB -0.113 29.738 29.762 0.148 0.000 1.355 40 H HN 0.555 nan 8.280 nan 0.000 0.597 41 E N 0.145 120.526 120.200 0.302 0.000 2.489 41 E HA 0.058 4.412 4.350 0.006 0.000 0.193 41 E C -0.428 176.161 176.600 -0.018 0.000 1.057 41 E CA -0.016 56.443 56.400 0.098 0.000 0.866 41 E CB 0.262 29.941 29.700 -0.035 0.000 0.916 41 E HN 0.172 nan 8.360 nan 0.000 0.500 42 F N 1.167 121.223 119.950 0.177 0.000 2.483 42 F HA 0.275 4.805 4.527 0.004 0.000 0.329 42 F C 0.578 176.478 175.800 0.167 0.000 1.064 42 F CA -1.068 57.043 58.000 0.186 0.000 0.986 42 F CB 1.115 40.268 39.000 0.256 0.000 1.218 42 F HN -0.355 nan 8.300 nan 0.000 0.484 43 K N 3.114 123.686 120.400 0.286 0.000 2.285 43 K HA 0.159 4.483 4.320 0.006 0.000 0.286 43 K C -0.487 176.185 176.600 0.120 0.000 1.072 43 K CA -0.397 55.988 56.287 0.163 0.000 0.913 43 K CB 0.499 33.021 32.500 0.036 0.000 1.067 43 K HN 0.585 nan 8.250 nan 0.000 0.479 44 K N 2.438 122.888 120.400 0.084 0.000 2.201 44 K HA 0.157 4.481 4.320 0.006 0.000 0.278 44 K C -1.110 175.426 176.600 -0.106 0.000 1.027 44 K CA -0.334 55.853 56.287 -0.167 0.000 0.909 44 K CB 1.154 33.577 32.500 -0.128 0.000 1.062 44 K HN 0.446 nan 8.250 nan 0.000 0.465 45 S N 2.238 117.818 115.700 -0.199 0.000 2.733 45 S HA 0.368 4.842 4.470 0.006 0.000 0.307 45 S C -0.692 173.849 174.600 -0.098 0.000 1.127 45 S CA -0.731 57.422 58.200 -0.079 0.000 1.097 45 S CB 1.450 64.627 63.200 -0.039 0.000 1.003 45 S HN 0.762 nan 8.310 nan 0.000 0.477 46 A N 2.829 125.623 122.820 -0.043 0.000 2.386 46 A HA 0.509 4.833 4.320 0.006 0.000 0.246 46 A C 0.593 178.188 177.584 0.018 0.000 1.089 46 A CA -0.177 51.848 52.037 -0.020 0.000 0.790 46 A CB -0.186 18.829 19.000 0.024 0.000 1.042 46 A HN 0.908 nan 8.150 nan 0.000 0.497 47 K N -0.775 119.623 120.400 -0.003 0.000 3.077 47 K HA -0.152 4.171 4.320 0.006 0.000 0.264 47 K C -0.512 176.032 176.600 -0.094 0.000 1.008 47 K CA 1.295 57.528 56.287 -0.090 0.000 0.740 47 K CB -2.103 30.402 32.500 0.008 0.000 1.273 47 K HN 0.771 nan 8.250 nan 0.000 0.477 48 T N -0.945 113.608 114.554 -0.002 0.000 2.933 48 T HA 0.455 4.809 4.350 0.006 0.000 0.305 48 T C -0.506 174.202 174.700 0.013 0.000 1.092 48 T CA -0.616 61.492 62.100 0.014 0.000 1.008 48 T CB 2.483 71.361 68.868 0.016 0.000 1.102 48 T HN 0.169 nan 8.240 nan 0.000 0.469 49 T N 1.423 115.922 114.554 -0.091 0.000 2.742 49 T HA 0.841 5.194 4.350 0.006 0.000 0.282 49 T C -1.663 172.947 174.700 -0.149 0.000 1.025 49 T CA -0.715 61.256 62.100 -0.215 0.000 1.020 49 T CB 0.847 69.255 68.868 -0.767 0.000 1.317 49 T HN 0.449 nan 8.240 nan 0.000 0.538 50 L N 2.357 123.479 121.223 -0.169 0.000 2.362 50 L HA 0.715 5.058 4.340 0.006 0.000 0.271 50 L C -0.707 176.000 176.870 -0.270 0.000 1.002 50 L CA -1.196 53.518 54.840 -0.211 0.000 0.818 50 L CB 1.890 43.805 42.059 -0.240 0.000 1.298 50 L HN 0.644 nan 8.230 nan 0.000 0.420 51 I N -0.165 120.262 120.570 -0.239 0.000 2.509 51 I HA 0.490 4.664 4.170 0.006 0.000 0.293 51 I C -0.479 175.464 176.117 -0.290 0.000 1.020 51 I CA -0.840 60.328 61.300 -0.219 0.000 1.088 51 I CB 1.813 39.724 38.000 -0.148 0.000 1.267 51 I HN 0.548 nan 8.210 nan 0.000 0.430 52 K N 5.597 125.826 120.400 -0.284 0.000 2.285 52 K HA 0.390 4.713 4.320 0.006 0.000 0.286 52 K C 0.044 176.510 176.600 -0.223 0.000 1.072 52 K CA -0.668 55.407 56.287 -0.353 0.000 0.913 52 K CB 1.552 33.859 32.500 -0.321 0.000 1.067 52 K HN 0.559 nan 8.250 nan 0.000 0.479 53 I N 1.366 121.803 120.570 -0.222 0.000 2.162 53 I HA -0.151 4.022 4.170 0.006 0.000 0.238 53 I C 0.706 176.747 176.117 -0.126 0.000 1.076 53 I CA 0.925 62.136 61.300 -0.148 0.000 1.353 53 I CB -1.040 36.880 38.000 -0.134 0.000 1.063 53 I HN 0.825 nan 8.210 nan 0.000 0.408 54 D N 3.464 123.777 120.400 -0.145 0.000 2.346 54 D HA 0.046 4.690 4.640 0.006 0.000 0.260 54 D C -1.781 174.452 176.300 -0.113 0.000 1.252 54 D CA -1.700 52.231 54.000 -0.114 0.000 0.895 54 D CB 1.041 41.772 40.800 -0.115 0.000 1.097 54 D HN 0.071 nan 8.370 nan 0.000 0.489 55 P HA 0.110 nan 4.420 nan 0.000 0.249 55 P C 0.649 177.932 177.300 -0.029 0.000 1.229 55 P CA 0.066 63.135 63.100 -0.052 0.000 0.788 55 P CB 0.383 32.062 31.700 -0.034 0.000 1.072 56 A N 0.017 122.817 122.820 -0.034 0.000 2.066 56 A HA 0.015 4.338 4.320 0.006 0.000 0.218 56 A C 1.195 178.774 177.584 -0.008 0.000 1.157 56 A CA 0.291 52.318 52.037 -0.016 0.000 0.670 56 A CB -1.082 17.907 19.000 -0.019 0.000 0.804 56 A HN 0.182 nan 8.150 nan 0.000 0.453 57 L N 0.942 122.151 121.223 -0.024 0.000 2.462 57 L HA 0.100 4.443 4.340 0.006 0.000 0.272 57 L C 0.447 177.350 176.870 0.054 0.000 1.166 57 L CA -0.116 54.730 54.840 0.011 0.000 0.880 57 L CB 0.299 42.339 42.059 -0.033 0.000 1.142 57 L HN 0.173 nan 8.230 nan 0.000 0.473 58 K N 3.345 123.752 120.400 0.011 0.000 2.138 58 K HA 0.636 4.959 4.320 0.006 0.000 0.251 58 K C -0.580 175.995 176.600 -0.041 0.000 1.015 58 K CA -0.141 56.141 56.287 -0.009 0.000 0.917 58 K CB 0.929 33.419 32.500 -0.017 0.000 1.021 58 K HN 0.419 nan 8.250 nan 0.000 0.485 59 I N 0.803 121.422 120.570 0.082 0.000 2.841 59 I HA 0.253 4.427 4.170 0.006 0.000 0.298 59 I C -1.085 175.225 176.117 0.322 0.000 1.304 59 I CA -0.810 60.607 61.300 0.195 0.000 1.019 59 I CB 2.387 40.552 38.000 0.275 0.000 1.282 59 I HN 0.401 nan 8.210 nan 0.000 0.432 60 K N 2.956 123.622 120.400 0.444 0.000 2.378 60 K HA 0.686 5.010 4.320 0.006 0.000 0.252 60 K C -1.020 175.816 176.600 0.394 0.000 0.931 60 K CA -0.408 56.126 56.287 0.412 0.000 0.794 60 K CB 2.217 34.959 32.500 0.403 0.000 1.181 60 K HN 0.752 nan 8.250 nan 0.000 0.425 61 T N -0.031 114.684 114.554 0.269 0.000 2.924 61 T HA 0.606 4.959 4.350 0.006 0.000 0.291 61 T C -0.843 173.966 174.700 0.181 0.000 1.045 61 T CA -0.860 61.322 62.100 0.135 0.000 1.015 61 T CB 2.032 70.944 68.868 0.074 0.000 1.103 61 T HN 0.548 nan 8.240 nan 0.000 0.496 62 K N 0.574 121.012 120.400 0.063 0.000 2.598 62 K HA 0.269 4.593 4.320 0.006 0.000 0.271 62 K C -1.354 175.261 176.600 0.025 0.000 0.947 62 K CA -0.852 55.500 56.287 0.109 0.000 0.854 62 K CB 1.684 34.354 32.500 0.283 0.000 1.401 62 K HN 0.524 nan 8.250 nan 0.000 0.415 63 K N 2.514 122.941 120.400 0.045 0.000 2.276 63 K HA 0.293 4.617 4.320 0.006 0.000 0.283 63 K C 0.208 176.842 176.600 0.056 0.000 1.044 63 K CA -0.288 56.022 56.287 0.038 0.000 0.944 63 K CB 1.181 33.700 32.500 0.031 0.000 1.012 63 K HN 0.504 nan 8.250 nan 0.000 0.472 64 V N -0.309 119.652 119.914 0.077 0.000 3.084 64 V HA 0.386 4.510 4.120 0.006 0.000 0.311 64 V C 0.539 176.692 176.094 0.098 0.000 1.311 64 V CA -0.817 61.523 62.300 0.067 0.000 1.062 64 V CB 1.537 33.376 31.823 0.026 0.000 1.113 64 V HN 0.706 nan 8.190 nan 0.000 0.468 65 N N 0.214 118.942 118.700 0.047 0.000 2.426 65 N HA 0.186 4.930 4.740 0.006 0.000 0.205 65 N C 0.564 176.107 175.510 0.055 0.000 1.040 65 N CA 0.854 53.943 53.050 0.064 0.000 0.990 65 N CB -0.115 38.382 38.487 0.017 0.000 1.215 65 N HN 0.988 nan 8.380 nan 0.000 0.491 66 T N -1.891 112.574 114.554 -0.149 0.000 2.912 66 T HA 0.609 4.963 4.350 0.006 0.000 0.280 66 T C 1.066 175.211 174.700 -0.924 0.000 0.989 66 T CA -0.596 61.276 62.100 -0.380 0.000 0.995 66 T CB 1.673 70.398 68.868 -0.238 0.000 1.077 66 T HN 0.168 nan 8.240 nan 0.000 0.531 67 A N 0.453 122.521 122.820 -1.254 0.000 2.015 67 A HA -0.044 4.280 4.320 0.006 0.000 0.219 67 A C 1.953 179.108 177.584 -0.714 0.000 1.163 67 A CA 1.276 52.581 52.037 -1.219 0.000 0.646 67 A CB -0.949 17.599 19.000 -0.753 0.000 0.806 67 A HN 0.945 nan 8.150 nan 0.000 0.448 68 D N -0.032 120.069 120.400 -0.498 0.000 2.190 68 D HA -0.207 4.436 4.640 0.006 0.000 0.200 68 D C 1.996 178.098 176.300 -0.330 0.000 0.992 68 D CA 1.594 55.382 54.000 -0.354 0.000 0.854 68 D CB -0.240 40.424 40.800 -0.228 0.000 0.936 68 D HN 0.664 nan 8.370 nan 0.000 0.462 69 Q N 0.102 119.704 119.800 -0.329 0.000 2.084 69 Q HA -0.125 4.219 4.340 0.006 0.000 0.202 69 Q C 2.682 178.538 176.000 -0.241 0.000 0.978 69 Q CA 1.232 56.900 55.803 -0.225 0.000 0.844 69 Q CB -0.189 28.453 28.738 -0.161 0.000 0.898 69 Q HN 0.385 nan 8.270 nan 0.000 0.426 70 c N 0.643 118.958 118.600 -0.476 0.000 2.429 70 c HA -0.071 4.503 4.570 0.006 0.000 0.277 70 c C 2.895 176.407 174.090 -0.963 0.000 1.262 70 c CA 0.518 56.425 56.329 -0.703 0.000 1.733 70 c CB -1.349 40.358 42.510 -1.337 0.000 2.010 70 c HN 0.599 nan 8.230 nan 0.000 0.483 71 A N 1.819 123.993 122.820 -1.077 0.000 1.851 71 A HA -0.246 4.078 4.320 0.006 0.000 0.216 71 A C 1.903 179.401 177.584 -0.143 0.000 1.195 71 A CA 2.274 53.945 52.037 -0.610 0.000 0.622 71 A CB -1.064 17.719 19.000 -0.362 0.000 0.831 71 A HN 0.765 nan 8.150 nan 0.000 0.444 72 N N -1.131 117.483 118.700 -0.144 0.000 2.069 72 N HA -0.220 4.524 4.740 0.006 0.000 0.191 72 N C 2.019 177.485 175.510 -0.073 0.000 1.031 72 N CA 1.552 54.565 53.050 -0.062 0.000 0.852 72 N CB -0.169 38.270 38.487 -0.079 0.000 1.018 72 N HN 0.520 nan 8.380 nan 0.000 0.423 73 R N 0.991 121.421 120.500 -0.117 0.000 2.080 73 R HA -0.106 4.238 4.340 0.006 0.000 0.236 73 R C 2.470 178.621 176.300 -0.248 0.000 1.137 73 R CA 1.479 57.448 56.100 -0.219 0.000 0.943 73 R CB -1.062 29.061 30.300 -0.295 0.000 0.846 73 R HN 0.359 nan 8.270 nan 0.000 0.431 74 c N -0.119 118.410 118.600 -0.118 0.000 2.436 74 c HA -0.098 4.476 4.570 0.006 0.000 0.277 74 c C 2.497 176.669 174.090 0.136 0.000 1.241 74 c CA 1.773 58.121 56.329 0.032 0.000 1.721 74 c CB -1.180 41.544 42.510 0.357 0.000 2.043 74 c HN 0.660 nan 8.230 nan 0.000 0.472 75 T N 0.492 115.186 114.554 0.234 0.000 2.607 75 T HA -0.169 4.185 4.350 0.006 0.000 0.267 75 T C 2.414 177.145 174.700 0.052 0.000 1.049 75 T CA 2.913 65.120 62.100 0.177 0.000 1.162 75 T CB -0.622 68.355 68.868 0.183 0.000 0.863 75 T HN 0.727 nan 8.240 nan 0.000 0.424 76 R N 0.938 121.436 120.500 -0.003 0.000 2.189 76 R HA 0.053 4.397 4.340 0.006 0.000 0.223 76 R C 1.588 177.836 176.300 -0.086 0.000 1.092 76 R CA 1.718 57.790 56.100 -0.047 0.000 0.989 76 R CB -1.513 28.747 30.300 -0.067 0.000 0.876 76 R HN 0.753 nan 8.270 nan 0.000 0.457 77 N N -2.438 116.185 118.700 -0.128 0.000 2.815 77 N HA -0.207 4.537 4.740 0.006 0.000 0.247 77 N C -0.243 175.109 175.510 -0.263 0.000 1.030 77 N CA 1.207 54.136 53.050 -0.202 0.000 0.881 77 N CB -0.962 37.452 38.487 -0.121 0.000 1.134 77 N HN 0.607 nan 8.380 nan 0.000 0.582 78 K N 0.647 120.905 120.400 -0.238 0.000 2.378 78 K HA 0.392 4.716 4.320 0.006 0.000 0.288 78 K C 0.991 177.397 176.600 -0.324 0.000 1.057 78 K CA 0.993 57.141 56.287 -0.231 0.000 0.971 78 K CB 0.272 32.671 32.500 -0.170 0.000 0.975 78 K HN 0.331 nan 8.250 nan 0.000 0.475 79 G N 3.476 112.088 108.800 -0.313 0.000 2.143 79 G HA2 -0.143 3.821 3.960 0.006 0.000 0.175 79 G HA3 -0.143 3.821 3.960 0.006 0.000 0.175 79 G C -0.575 174.065 174.900 -0.432 0.000 1.004 79 G CA -0.053 44.844 45.100 -0.339 0.000 0.671 79 G HN 0.481 nan 8.290 nan 0.000 0.512 80 L N 0.435 121.364 121.223 -0.491 0.000 2.406 80 L HA 0.466 4.810 4.340 0.006 0.000 0.272 80 L C -1.691 174.825 176.870 -0.590 0.000 0.980 80 L CA -2.183 52.225 54.840 -0.720 0.000 0.831 80 L CB 2.464 43.862 42.059 -1.102 0.000 1.253 80 L HN -0.100 nan 8.230 nan 0.000 0.406 81 P HA 0.051 nan 4.420 nan 0.000 0.258 81 P C -0.713 176.602 177.300 0.025 0.000 1.403 81 P CA 0.403 63.435 63.100 -0.113 0.000 0.826 81 P CB -0.390 31.334 31.700 0.040 0.000 1.414 82 F N -3.978 115.954 119.950 -0.031 0.000 2.789 82 F HA 0.565 5.095 4.527 0.006 0.000 0.319 82 F C -0.564 175.216 175.800 -0.033 0.000 1.168 82 F CA -1.464 56.524 58.000 -0.019 0.000 0.934 82 F CB -0.066 38.935 39.000 0.001 0.000 1.375 82 F HN -0.514 nan 8.300 nan 0.000 0.480 83 T N 1.321 116.044 114.554 0.281 0.000 2.752 83 T HA 0.163 4.517 4.350 0.006 0.000 0.295 83 T C -0.342 174.509 174.700 0.253 0.000 0.923 83 T CA -0.188 62.002 62.100 0.151 0.000 1.112 83 T CB 0.154 69.056 68.868 0.056 0.000 0.884 83 T HN 0.844 nan 8.240 nan 0.000 0.525 84 c N 5.646 124.342 118.600 0.159 0.000 2.520 84 c HA 0.227 4.800 4.570 0.006 0.000 0.369 84 c C 1.533 175.736 174.090 0.188 0.000 1.244 84 c CA -0.287 56.192 56.329 0.250 0.000 1.677 84 c CB -1.497 41.106 42.510 0.155 0.000 2.324 84 c HN 0.960 nan 8.230 nan 0.000 0.557 85 K N 3.267 123.733 120.400 0.110 0.000 2.308 85 K HA 0.366 4.689 4.320 0.006 0.000 0.197 85 K C 0.547 177.302 176.600 0.259 0.000 1.049 85 K CA 0.683 56.978 56.287 0.014 0.000 0.991 85 K CB 0.375 32.747 32.500 -0.214 0.000 0.836 85 K HN 0.753 nan 8.250 nan 0.000 0.500 86 A N 0.679 123.675 122.820 0.294 0.000 2.608 86 A HA 0.606 4.930 4.320 0.006 0.000 0.292 86 A C -1.689 176.046 177.584 0.252 0.000 1.066 86 A CA -0.880 51.350 52.037 0.321 0.000 0.676 86 A CB 0.811 19.986 19.000 0.291 0.000 1.277 86 A HN 0.153 nan 8.150 nan 0.000 0.413 87 F N -0.860 119.111 119.950 0.035 0.000 2.626 87 F HA 0.858 5.388 4.527 0.005 0.000 0.311 87 F C -1.306 174.417 175.800 -0.128 0.000 1.088 87 F CA -1.258 56.556 58.000 -0.309 0.000 0.949 87 F CB 1.335 40.117 39.000 -0.365 0.000 1.322 87 F HN 0.413 nan 8.300 nan 0.000 0.461 88 V N 2.519 122.392 119.914 -0.069 0.000 2.555 88 V HA 0.411 4.535 4.120 0.006 0.000 0.302 88 V C -1.323 174.949 176.094 0.298 0.000 1.038 88 V CA -0.638 61.739 62.300 0.129 0.000 0.887 88 V CB 1.752 33.651 31.823 0.127 0.000 0.991 88 V HN 0.714 nan 8.190 nan 0.000 0.434 89 F N 4.189 124.290 119.950 0.252 0.000 2.385 89 F HA 0.459 4.991 4.527 0.008 0.000 0.360 89 F C 0.144 176.057 175.800 0.187 0.000 1.122 89 F CA -1.198 56.909 58.000 0.179 0.000 1.090 89 F CB 0.993 40.127 39.000 0.223 0.000 1.150 89 F HN 0.510 nan 8.300 nan 0.000 0.472 90 D N 6.064 126.242 120.400 -0.372 0.000 2.393 90 D HA 0.101 4.744 4.640 0.006 0.000 0.232 90 D C 0.774 176.547 176.300 -0.879 0.000 1.192 90 D CA 0.164 53.930 54.000 -0.389 0.000 0.882 90 D CB 0.928 41.663 40.800 -0.108 0.000 1.038 90 D HN 0.672 nan 8.370 nan 0.000 0.499 91 K N 2.191 122.155 120.400 -0.727 0.000 2.217 91 K HA -0.053 4.270 4.320 0.006 0.000 0.202 91 K C 1.695 178.075 176.600 -0.367 0.000 1.051 91 K CA 0.749 56.683 56.287 -0.590 0.000 0.952 91 K CB 0.268 32.621 32.500 -0.244 0.000 0.736 91 K HN 0.398 nan 8.250 nan 0.000 0.453 92 A N 1.639 124.249 122.820 -0.350 0.000 1.840 92 A HA -0.112 4.211 4.320 0.006 0.000 0.214 92 A C 1.929 179.399 177.584 -0.191 0.000 1.198 92 A CA 1.099 52.993 52.037 -0.238 0.000 0.608 92 A CB -0.266 18.583 19.000 -0.253 0.000 0.839 92 A HN 0.158 nan 8.150 nan 0.000 0.443 93 R N -0.381 119.995 120.500 -0.208 0.000 2.307 93 R HA 0.050 4.393 4.340 0.006 0.000 0.199 93 R C -0.464 175.761 176.300 -0.126 0.000 1.000 93 R CA 0.382 56.402 56.100 -0.132 0.000 1.023 93 R CB -0.133 30.110 30.300 -0.094 0.000 0.908 93 R HN 0.440 nan 8.270 nan 0.000 0.473 94 K N 1.860 122.126 120.400 -0.224 0.000 4.387 94 K HA -0.232 4.092 4.320 0.006 0.000 0.290 94 K C -0.562 176.022 176.600 -0.026 0.000 0.936 94 K CA 0.662 56.862 56.287 -0.144 0.000 0.890 94 K CB -1.079 31.456 32.500 0.057 0.000 1.617 94 K HN 0.388 nan 8.250 nan 0.000 0.437 95 Q N 1.127 120.837 119.800 -0.150 0.000 2.284 95 Q HA 0.297 4.641 4.340 0.006 0.000 0.269 95 Q C -0.966 175.019 176.000 -0.025 0.000 1.026 95 Q CA -0.827 54.952 55.803 -0.039 0.000 0.831 95 Q CB 1.680 30.380 28.738 -0.063 0.000 1.322 95 Q HN 0.499 nan 8.270 nan 0.000 0.419 96 c N 3.387 121.876 118.600 -0.184 0.000 2.463 96 c HA 0.619 5.193 4.570 0.006 0.000 0.380 96 c C -0.434 173.257 174.090 -0.665 0.000 1.264 96 c CA -0.678 55.306 56.329 -0.575 0.000 2.161 96 c CB -0.437 41.212 42.510 -1.435 0.000 2.515 96 c HN 0.656 nan 8.230 nan 0.000 0.565 97 L N 2.969 123.819 121.223 -0.622 0.000 2.372 97 L HA 0.406 4.750 4.340 0.006 0.000 0.273 97 L C -0.486 175.855 176.870 -0.883 0.000 0.989 97 L CA -0.006 54.507 54.840 -0.546 0.000 0.841 97 L CB 0.507 42.395 42.059 -0.284 0.000 1.225 97 L HN 0.676 nan 8.230 nan 0.000 0.414 98 W N 3.538 124.603 121.300 -0.392 0.000 2.361 98 W HA 0.491 5.154 4.660 0.004 0.000 0.309 98 W C -0.827 175.510 176.519 -0.304 0.000 1.122 98 W CA -0.550 56.610 57.345 -0.307 0.000 1.208 98 W CB 1.381 30.832 29.460 -0.016 0.000 1.246 98 W HN 0.232 nan 8.180 nan 0.000 0.490 99 F N 2.985 122.991 119.950 0.093 0.000 2.508 99 F HA 0.336 4.867 4.527 0.007 0.000 0.325 99 F C -1.458 174.051 175.800 -0.484 0.000 1.090 99 F CA -3.427 54.222 58.000 -0.585 0.000 0.945 99 F CB 0.783 38.945 39.000 -1.396 0.000 1.156 99 F HN 0.044 nan 8.300 nan 0.000 0.463 100 P HA 0.099 nan 4.420 nan 0.000 0.253 100 P C -0.983 176.249 177.300 -0.114 0.000 1.508 100 P CA 0.438 63.347 63.100 -0.319 0.000 0.883 100 P CB -0.421 30.968 31.700 -0.518 0.000 1.519 101 F N -1.791 118.163 119.950 0.008 0.000 2.779 101 F HA 0.687 5.218 4.527 0.007 0.000 0.316 101 F C -0.984 174.841 175.800 0.041 0.000 1.164 101 F CA -1.563 56.421 58.000 -0.026 0.000 0.924 101 F CB 0.291 39.239 39.000 -0.088 0.000 1.348 101 F HN -0.197 nan 8.300 nan 0.000 0.467 102 N N -1.515 117.414 118.700 0.382 0.000 3.278 102 N HA 0.332 5.076 4.740 0.006 0.000 0.307 102 N C 0.249 175.877 175.510 0.197 0.000 1.551 102 N CA -0.194 53.026 53.050 0.282 0.000 0.794 102 N CB 0.613 39.215 38.487 0.192 0.000 1.770 102 N HN 0.739 nan 8.380 nan 0.000 0.612 103 S N -0.680 115.090 115.700 0.117 0.000 2.402 103 S HA -0.219 4.255 4.470 0.006 0.000 0.233 103 S C 1.273 175.883 174.600 0.016 0.000 1.030 103 S CA 1.497 59.723 58.200 0.043 0.000 1.003 103 S CB -0.696 62.519 63.200 0.025 0.000 0.813 103 S HN 0.548 nan 8.310 nan 0.000 0.477 104 M N 2.009 121.630 119.600 0.034 0.000 2.561 104 M HA 0.294 4.778 4.480 0.006 0.000 0.238 104 M C 0.442 176.750 176.300 0.013 0.000 1.131 104 M CA 0.054 55.364 55.300 0.017 0.000 1.046 104 M CB -0.137 32.477 32.600 0.023 0.000 1.532 104 M HN 0.032 nan 8.290 nan 0.000 0.497 105 S N 1.025 116.736 115.700 0.019 0.000 2.562 105 S HA 0.249 4.723 4.470 0.006 0.000 0.281 105 S C 0.585 175.143 174.600 -0.070 0.000 1.333 105 S CA -0.771 57.424 58.200 -0.008 0.000 1.052 105 S CB 0.396 63.602 63.200 0.010 0.000 0.884 105 S HN 0.544 nan 8.310 nan 0.000 0.506 106 S N 1.596 117.257 115.700 -0.065 0.000 2.564 106 S HA 0.499 4.972 4.470 0.006 0.000 0.278 106 S C 1.069 175.588 174.600 -0.135 0.000 1.333 106 S CA -0.210 57.941 58.200 -0.082 0.000 1.048 106 S CB 0.349 63.516 63.200 -0.055 0.000 0.900 106 S HN 1.729 nan 8.310 nan 0.000 0.505 107 G N 0.487 109.204 108.800 -0.139 0.000 2.272 107 G HA2 -0.118 3.845 3.960 0.006 0.000 0.280 107 G HA3 -0.118 3.845 3.960 0.006 0.000 0.280 107 G C -0.256 174.474 174.900 -0.283 0.000 1.067 107 G CA 0.041 45.034 45.100 -0.178 0.000 0.902 107 G HN 1.339 nan 8.290 nan 0.000 0.500 108 V N -0.979 118.773 119.914 -0.271 0.000 2.711 108 V HA 0.834 4.958 4.120 0.006 0.000 0.304 108 V C 0.137 176.104 176.094 -0.213 0.000 1.097 108 V CA -0.227 61.862 62.300 -0.353 0.000 0.906 108 V CB 1.714 33.236 31.823 -0.501 0.000 1.015 108 V HN 1.004 nan 8.190 nan 0.000 0.427 109 K N 3.571 123.854 120.400 -0.194 0.000 2.221 109 K HA 0.763 5.087 4.320 0.006 0.000 0.258 109 K C -0.307 176.228 176.600 -0.109 0.000 0.944 109 K CA -0.831 55.382 56.287 -0.123 0.000 0.823 109 K CB 1.567 34.007 32.500 -0.100 0.000 1.113 109 K HN 0.701 nan 8.250 nan 0.000 0.431 110 K N 1.107 121.466 120.400 -0.067 0.000 2.355 110 K HA 0.197 4.521 4.320 0.006 0.000 0.270 110 K C -0.403 176.180 176.600 -0.028 0.000 1.003 110 K CA 0.130 56.391 56.287 -0.043 0.000 0.957 110 K CB 0.651 33.144 32.500 -0.011 0.000 0.939 110 K HN 0.776 nan 8.250 nan 0.000 0.482 111 E N 2.550 122.737 120.200 -0.022 0.000 2.308 111 E HA 0.154 4.507 4.350 0.006 0.000 0.275 111 E C -1.509 175.132 176.600 0.068 0.000 0.890 111 E CA -0.754 55.656 56.400 0.017 0.000 0.754 111 E CB 1.016 30.698 29.700 -0.030 0.000 1.207 111 E HN 0.367 nan 8.360 nan 0.000 0.426 112 F N 2.601 122.545 119.950 -0.010 0.000 2.418 112 F HA 0.608 5.139 4.527 0.006 0.000 0.341 112 F C 0.095 175.920 175.800 0.041 0.000 1.120 112 F CA 0.558 58.553 58.000 -0.009 0.000 1.232 112 F CB 1.164 40.132 39.000 -0.053 0.000 1.175 112 F HN 0.400 nan 8.300 nan 0.000 0.569 113 G N 4.268 112.348 108.800 -1.201 0.000 2.750 113 G HA2 0.139 4.103 3.960 0.006 0.000 0.298 113 G HA3 0.139 4.103 3.960 0.006 0.000 0.298 113 G C -0.388 173.957 174.900 -0.925 0.000 1.412 113 G CA -0.647 43.972 45.100 -0.801 0.000 1.078 113 G HN 0.776 nan 8.290 nan 0.000 0.573 114 H N 1.080 119.753 119.070 -0.662 0.000 2.456 114 H HA -0.097 4.462 4.556 0.006 0.000 0.296 114 H C 2.198 177.321 175.328 -0.341 0.000 1.079 114 H CA 1.752 57.572 56.048 -0.379 0.000 1.322 114 H CB 0.547 30.207 29.762 -0.170 0.000 1.388 114 H HN 0.738 nan 8.280 nan 0.000 0.538 115 E N 0.539 120.484 120.200 -0.425 0.000 2.447 115 E HA -0.030 4.324 4.350 0.006 0.000 0.195 115 E C -0.312 175.948 176.600 -0.566 0.000 1.028 115 E CA -0.042 56.039 56.400 -0.532 0.000 0.876 115 E CB -0.113 29.173 29.700 -0.691 0.000 0.885 115 E HN 0.097 nan 8.360 nan 0.000 0.500 116 F N 1.895 121.750 119.950 -0.158 0.000 2.404 116 F HA 0.405 4.935 4.527 0.006 0.000 0.339 116 F C 0.176 175.923 175.800 -0.089 0.000 1.105 116 F CA -0.991 56.937 58.000 -0.120 0.000 1.087 116 F CB 1.092 40.023 39.000 -0.115 0.000 1.143 116 F HN -0.267 nan 8.300 nan 0.000 0.491 117 D N 2.681 123.187 120.400 0.176 0.000 2.502 117 D HA 0.328 4.972 4.640 0.006 0.000 0.249 117 D C -1.091 175.157 176.300 -0.086 0.000 1.092 117 D CA -0.408 53.599 54.000 0.012 0.000 0.839 117 D CB 2.330 43.165 40.800 0.058 0.000 1.264 117 D HN 0.321 nan 8.370 nan 0.000 0.511 118 L N 3.343 124.430 121.223 -0.227 0.000 2.312 118 L HA 0.405 4.749 4.340 0.006 0.000 0.281 118 L C -1.547 175.004 176.870 -0.532 0.000 1.070 118 L CA -0.228 54.475 54.840 -0.229 0.000 0.805 118 L CB 0.446 42.456 42.059 -0.081 0.000 1.174 118 L HN 0.255 nan 8.230 nan 0.000 0.434 119 Y N 3.348 123.379 120.300 -0.448 0.000 2.332 119 Y HA 0.448 5.002 4.550 0.006 0.000 0.326 119 Y C -0.283 175.493 175.900 -0.207 0.000 0.978 119 Y CA -0.621 57.156 58.100 -0.539 0.000 1.205 119 Y CB 1.395 38.956 38.460 -1.499 0.000 1.131 119 Y HN 0.568 nan 8.280 nan 0.000 0.462 120 E N 2.124 122.467 120.200 0.238 0.000 2.175 120 E HA 0.142 4.496 4.350 0.006 0.000 0.278 120 E C -0.659 176.201 176.600 0.434 0.000 0.969 120 E CA -0.985 55.601 56.400 0.309 0.000 0.796 120 E CB 1.013 30.811 29.700 0.165 0.000 1.104 120 E HN 0.395 nan 8.360 nan 0.000 0.395 121 N N 2.907 121.856 118.700 0.415 0.000 2.438 121 N HA -0.046 4.698 4.740 0.006 0.000 0.267 121 N C 0.386 175.934 175.510 0.063 0.000 1.222 121 N CA 0.448 53.551 53.050 0.088 0.000 0.930 121 N CB 0.642 39.298 38.487 0.282 0.000 1.083 121 N HN 0.418 nan 8.380 nan 0.000 0.476 122 K N 2.072 122.418 120.400 -0.089 0.000 2.281 122 K HA -0.127 4.196 4.320 0.006 0.000 0.203 122 K C 0.367 176.916 176.600 -0.085 0.000 1.046 122 K CA 1.023 57.274 56.287 -0.060 0.000 0.938 122 K CB 0.228 32.680 32.500 -0.079 0.000 0.737 122 K HN 0.549 nan 8.250 nan 0.000 0.458 123 D N -0.362 119.944 120.400 -0.156 0.000 2.309 123 D HA -0.138 4.506 4.640 0.006 0.000 0.212 123 D C 0.396 176.350 176.300 -0.577 0.000 0.968 123 D CA 1.208 54.981 54.000 -0.378 0.000 0.882 123 D CB 0.093 40.578 40.800 -0.525 0.000 0.918 123 D HN 0.308 nan 8.370 nan 0.000 0.503 124 Y N -0.516 119.795 120.300 0.020 0.000 2.696 124 Y HA 0.371 4.924 4.550 0.006 0.000 0.260 124 Y C 0.240 176.160 175.900 0.033 0.000 1.165 124 Y CA -0.342 57.783 58.100 0.041 0.000 1.189 124 Y CB 0.545 39.048 38.460 0.071 0.000 1.180 124 Y HN -0.205 nan 8.280 nan 0.000 0.538 125 I N 1.249 121.865 120.570 0.077 0.000 2.405 125 I HA 0.255 4.429 4.170 0.006 0.000 0.280 125 I C 0.188 176.315 176.117 0.017 0.000 1.027 125 I CA -0.871 60.449 61.300 0.032 0.000 1.161 125 I CB 1.065 39.051 38.000 -0.024 0.000 1.300 125 I HN 0.043 nan 8.210 nan 0.000 0.463 126 R N 4.980 125.506 120.500 0.043 0.000 2.486 126 R HA -0.111 4.233 4.340 0.006 0.000 0.304 126 R C 0.794 177.160 176.300 0.110 0.000 0.913 126 R CA 0.378 56.514 56.100 0.060 0.000 1.124 126 R CB 0.375 30.717 30.300 0.071 0.000 0.891 126 R HN 0.713 nan 8.270 nan 0.000 0.410 127 N N 3.592 122.343 118.700 0.086 0.000 2.235 127 N HA 0.006 4.750 4.740 0.006 0.000 0.209 127 N C -0.365 175.195 175.510 0.083 0.000 1.122 127 N CA -0.340 52.790 53.050 0.134 0.000 0.845 127 N CB -0.192 38.331 38.487 0.061 0.000 1.004 127 N HN 0.501 nan 8.380 nan 0.000 0.499 128 c N -0.494 118.138 118.600 0.054 0.000 2.971 128 c HA 0.897 5.470 4.570 0.006 0.000 0.310 128 c C 0.160 174.240 174.090 -0.016 0.000 1.285 128 c CA -1.646 54.670 56.329 -0.022 0.000 1.593 128 c CB 0.402 42.902 42.510 -0.017 0.000 2.076 128 c HN 0.311 nan 8.230 nan 0.000 0.472 129 I N -0.375 120.152 120.570 -0.071 0.000 2.648 129 I HA 0.702 4.876 4.170 0.006 0.000 0.304 129 I C -0.786 175.321 176.117 -0.016 0.000 1.009 129 I CA -0.809 60.465 61.300 -0.043 0.000 1.114 129 I CB 1.143 39.077 38.000 -0.109 0.000 1.293 129 I HN 0.462 nan 8.210 nan 0.000 0.449 130 I N 4.093 124.668 120.570 0.008 0.000 2.336 130 I HA 0.481 4.655 4.170 0.006 0.000 0.292 130 I C 1.125 177.246 176.117 0.007 0.000 0.991 130 I CA 0.607 61.912 61.300 0.009 0.000 1.227 130 I CB 0.407 38.418 38.000 0.019 0.000 1.366 130 I HN 1.093 nan 8.210 nan 0.000 0.466 131 G N 7.330 116.131 108.800 0.002 0.000 2.591 131 G HA2 -0.277 3.687 3.960 0.006 0.000 0.298 131 G HA3 -0.277 3.687 3.960 0.006 0.000 0.298 131 G C 0.733 175.634 174.900 0.001 0.000 1.195 131 G CA 0.103 45.205 45.100 0.004 0.000 0.989 131 G HN 0.541 nan 8.290 nan 0.000 0.551 132 E N 2.290 122.497 120.200 0.011 0.000 2.474 132 E HA 0.305 4.658 4.350 0.006 0.000 0.194 132 E C 1.797 178.411 176.600 0.023 0.000 1.041 132 E CA 1.437 57.846 56.400 0.015 0.000 0.874 132 E CB -0.065 29.648 29.700 0.022 0.000 0.914 132 E HN 2.049 nan 8.360 nan 0.000 0.498 133 G N 2.141 110.956 108.800 0.025 0.000 2.142 133 G HA2 -0.317 3.646 3.960 0.006 0.000 0.225 133 G HA3 -0.317 3.646 3.960 0.006 0.000 0.225 133 G C 0.704 175.649 174.900 0.075 0.000 1.015 133 G CA 0.519 45.643 45.100 0.040 0.000 0.716 133 G HN 0.366 nan 8.290 nan 0.000 0.508 134 E N 0.357 120.591 120.200 0.056 0.000 2.204 134 E HA -0.089 4.265 4.350 0.006 0.000 0.195 134 E C 2.382 179.008 176.600 0.043 0.000 0.990 134 E CA 1.491 57.917 56.400 0.045 0.000 0.821 134 E CB -0.086 29.638 29.700 0.039 0.000 0.750 134 E HN 0.725 nan 8.360 nan 0.000 0.477 135 S N -0.522 115.213 115.700 0.059 0.000 2.593 135 S HA -0.040 4.434 4.470 0.006 0.000 0.217 135 S C 0.367 175.008 174.600 0.069 0.000 0.966 135 S CA -0.541 57.687 58.200 0.047 0.000 0.914 135 S CB -0.292 62.933 63.200 0.042 0.000 0.776 135 S HN 0.290 nan 8.310 nan 0.000 0.523 136 Y N 3.515 123.794 120.300 -0.035 0.000 2.632 136 Y HA 0.236 4.790 4.550 0.006 0.000 0.329 136 Y C 0.777 176.639 175.900 -0.063 0.000 1.174 136 Y CA -0.319 57.755 58.100 -0.043 0.000 1.469 136 Y CB 0.436 38.873 38.460 -0.039 0.000 1.242 136 Y HN 0.032 nan 8.280 nan 0.000 0.540 137 K N 4.805 124.807 120.400 -0.664 0.000 2.533 137 K HA 0.238 4.562 4.320 0.006 0.000 0.202 137 K C 0.569 176.686 176.600 -0.806 0.000 1.096 137 K CA 0.195 56.114 56.287 -0.613 0.000 1.056 137 K CB 0.887 33.219 32.500 -0.281 0.000 0.890 137 K HN 0.832 nan 8.250 nan 0.000 0.552 138 G N 1.121 109.119 108.800 -1.338 0.000 2.621 138 G HA2 0.090 4.053 3.960 0.006 0.000 0.271 138 G HA3 0.090 4.053 3.960 0.006 0.000 0.271 138 G C 0.753 175.252 174.900 -0.669 0.000 1.236 138 G CA -0.082 44.594 45.100 -0.706 0.000 0.958 138 G HN 0.115 nan 8.290 nan 0.000 0.512 139 T N -2.666 111.694 114.554 -0.324 0.000 3.134 139 T HA 0.241 4.595 4.350 0.006 0.000 0.260 139 T C 0.522 175.286 174.700 0.107 0.000 1.027 139 T CA -0.360 61.551 62.100 -0.315 0.000 0.913 139 T CB 0.033 68.794 68.868 -0.178 0.000 1.046 139 T HN 0.208 nan 8.240 nan 0.000 0.553 140 V N 3.672 123.693 119.914 0.179 0.000 2.540 140 V HA 0.259 4.382 4.120 0.006 0.000 0.297 140 V C 1.020 177.265 176.094 0.252 0.000 1.024 140 V CA 0.665 63.090 62.300 0.210 0.000 1.105 140 V CB 0.557 32.501 31.823 0.201 0.000 0.938 140 V HN 0.781 nan 8.190 nan 0.000 0.482 141 S N 4.244 120.060 115.700 0.194 0.000 2.902 141 S HA 0.512 4.986 4.470 0.006 0.000 0.250 141 S C -0.601 174.046 174.600 0.078 0.000 1.046 141 S CA -0.422 57.872 58.200 0.157 0.000 1.069 141 S CB -0.070 63.225 63.200 0.158 0.000 0.967 141 S HN 0.402 nan 8.310 nan 0.000 0.530 142 I N 2.457 123.070 120.570 0.072 0.000 2.545 142 I HA 0.455 4.629 4.170 0.006 0.000 0.292 142 I C 0.598 176.736 176.117 0.036 0.000 1.040 142 I CA -0.175 61.150 61.300 0.042 0.000 1.068 142 I CB 2.440 40.464 38.000 0.038 0.000 1.251 142 I HN 0.377 nan 8.210 nan 0.000 0.424 143 T N 1.519 116.087 114.554 0.023 0.000 2.732 143 T HA 0.211 4.565 4.350 0.006 0.000 0.287 143 T C 1.047 175.756 174.700 0.015 0.000 0.993 143 T CA -0.188 61.925 62.100 0.021 0.000 0.966 143 T CB 0.561 69.438 68.868 0.014 0.000 1.047 143 T HN 0.757 nan 8.240 nan 0.000 0.527 144 K N -0.090 120.316 120.400 0.010 0.000 2.296 144 K HA 0.013 4.336 4.320 0.006 0.000 0.200 144 K C 1.767 178.366 176.600 -0.002 0.000 1.048 144 K CA 0.997 57.286 56.287 0.003 0.000 0.966 144 K CB -0.195 32.305 32.500 -0.001 0.000 0.754 144 K HN 0.445 nan 8.250 nan 0.000 0.466 145 S N 0.452 116.150 115.700 -0.004 0.000 2.603 145 S HA 0.192 4.666 4.470 0.006 0.000 0.220 145 S C 1.134 175.734 174.600 -0.001 0.000 0.967 145 S CA 0.064 58.260 58.200 -0.006 0.000 0.920 145 S CB 0.306 63.499 63.200 -0.011 0.000 0.773 145 S HN 0.657 nan 8.310 nan 0.000 0.529 146 G N 1.629 110.431 108.800 0.004 0.000 2.147 146 G HA2 -0.251 3.713 3.960 0.006 0.000 0.244 146 G HA3 -0.251 3.713 3.960 0.006 0.000 0.244 146 G C -0.063 174.842 174.900 0.009 0.000 1.005 146 G CA -0.218 44.887 45.100 0.008 0.000 0.713 146 G HN 0.549 nan 8.290 nan 0.000 0.515 147 I N 0.601 121.176 120.570 0.008 0.000 2.441 147 I HA 0.233 4.407 4.170 0.006 0.000 0.287 147 I C 1.040 177.163 176.117 0.011 0.000 1.049 147 I CA -0.522 60.785 61.300 0.011 0.000 1.381 147 I CB 1.144 39.152 38.000 0.013 0.000 1.409 147 I HN 0.092 nan 8.210 nan 0.000 0.523 148 K N 5.531 125.937 120.400 0.011 0.000 2.448 148 K HA 0.129 4.452 4.320 0.006 0.000 0.278 148 K C -0.682 175.913 176.600 -0.009 0.000 1.009 148 K CA -0.454 55.836 56.287 0.006 0.000 0.995 148 K CB 0.468 32.972 32.500 0.005 0.000 0.917 148 K HN 0.664 nan 8.250 nan 0.000 0.481 149 c N 3.536 122.117 118.600 -0.032 0.000 2.652 149 c HA 0.059 4.633 4.570 0.006 0.000 0.412 149 c C 0.554 174.581 174.090 -0.105 0.000 1.294 149 c CA -0.479 55.794 56.329 -0.092 0.000 2.127 149 c CB 0.362 42.780 42.510 -0.154 0.000 2.691 149 c HN 0.807 nan 8.230 nan 0.000 0.615 150 Q N 3.248 122.976 119.800 -0.120 0.000 2.314 150 Q HA 0.246 4.589 4.340 0.006 0.000 0.258 150 Q C -2.337 173.525 176.000 -0.230 0.000 0.954 150 Q CA -0.955 54.788 55.803 -0.100 0.000 0.890 150 Q CB 0.666 29.407 28.738 0.006 0.000 1.210 150 Q HN 0.441 nan 8.270 nan 0.000 0.410 151 P HA -0.101 nan 4.420 nan 0.000 0.267 151 P C -0.577 176.675 177.300 -0.080 0.000 1.200 151 P CA 0.208 63.234 63.100 -0.123 0.000 0.772 151 P CB 0.315 32.005 31.700 -0.017 0.000 0.855 152 W N 1.287 122.632 121.300 0.074 0.000 2.374 152 W HA -0.106 4.558 4.660 0.006 0.000 0.288 152 W C 1.791 178.503 176.519 0.322 0.000 1.218 152 W CA 1.572 59.033 57.345 0.193 0.000 1.245 152 W CB -0.759 28.775 29.460 0.123 0.000 1.126 152 W HN 0.313 nan 8.180 nan 0.000 0.545 153 S N -1.393 114.520 115.700 0.355 0.000 2.573 153 S HA 0.286 4.760 4.470 0.006 0.000 0.244 153 S C 0.162 174.848 174.600 0.142 0.000 0.984 153 S CA -0.482 57.860 58.200 0.237 0.000 1.001 153 S CB 0.090 63.396 63.200 0.176 0.000 0.788 153 S HN -0.032 nan 8.310 nan 0.000 0.456 154 S N 0.734 116.530 115.700 0.159 0.000 2.638 154 S HA 0.609 5.083 4.470 0.006 0.000 0.298 154 S C 0.579 175.240 174.600 0.101 0.000 1.111 154 S CA -0.782 57.473 58.200 0.092 0.000 1.027 154 S CB 0.814 64.049 63.200 0.059 0.000 1.064 154 S HN 0.352 nan 8.310 nan 0.000 0.525 155 M N 3.161 122.779 119.600 0.030 0.000 2.404 155 M HA 0.427 4.910 4.480 0.006 0.000 0.271 155 M C -0.623 175.676 176.300 -0.002 0.000 1.128 155 M CA 0.320 55.623 55.300 0.005 0.000 0.982 155 M CB -0.589 31.988 32.600 -0.039 0.000 1.445 155 M HN 0.480 nan 8.290 nan 0.000 0.495 156 I N 1.674 122.241 120.570 -0.005 0.000 2.545 156 I HA 0.260 4.434 4.170 0.006 0.000 0.292 156 I C -1.444 174.635 176.117 -0.063 0.000 1.040 156 I CA -1.639 59.630 61.300 -0.052 0.000 1.068 156 I CB 3.179 41.153 38.000 -0.042 0.000 1.251 156 I HN -0.132 nan 8.210 nan 0.000 0.424 157 P HA -0.079 nan 4.420 nan 0.000 0.223 157 P C -0.174 176.876 177.300 -0.418 0.000 1.151 157 P CA 1.235 64.127 63.100 -0.347 0.000 0.787 157 P CB 0.017 31.390 31.700 -0.547 0.000 0.788 158 H N -0.110 118.956 119.070 -0.006 0.000 2.459 158 H HA 0.345 4.904 4.556 0.006 0.000 0.332 158 H C 0.196 175.483 175.328 -0.068 0.000 1.094 158 H CA -0.692 55.331 56.048 -0.041 0.000 1.224 158 H CB 0.880 30.609 29.762 -0.054 0.000 1.449 158 H HN -0.002 nan 8.280 nan 0.000 0.484 159 E N 3.956 124.186 120.200 0.051 0.000 2.331 159 E HA 0.188 4.542 4.350 0.006 0.000 0.272 159 E C -0.113 176.492 176.600 0.008 0.000 1.036 159 E CA -0.487 55.917 56.400 0.006 0.000 0.864 159 E CB 0.931 30.631 29.700 0.001 0.000 1.035 159 E HN 0.700 nan 8.360 nan 0.000 0.408 160 H N -1.332 117.679 119.070 -0.098 0.000 2.932 160 H HA 0.262 4.821 4.556 0.006 0.000 0.307 160 H C -0.869 174.530 175.328 0.120 0.000 1.391 160 H CA -1.000 55.045 56.048 -0.005 0.000 1.130 160 H CB 0.834 30.465 29.762 -0.217 0.000 1.836 160 H HN 0.312 nan 8.280 nan 0.000 0.522 161 S N 0.263 116.096 115.700 0.222 0.000 2.554 161 S HA 0.180 4.654 4.470 0.006 0.000 0.226 161 S C -0.141 174.584 174.600 0.209 0.000 0.980 161 S CA -0.421 57.817 58.200 0.063 0.000 0.939 161 S CB -0.294 62.879 63.200 -0.046 0.000 0.832 161 S HN 0.346 nan 8.310 nan 0.000 0.486 162 F N 2.830 123.268 119.950 0.814 0.000 2.626 162 F HA 0.366 4.896 4.527 0.006 0.000 0.353 162 F C 0.147 176.325 175.800 0.629 0.000 1.230 162 F CA -0.314 58.149 58.000 0.772 0.000 1.298 162 F CB -0.428 39.043 39.000 0.785 0.000 1.670 162 F HN 0.029 nan 8.300 nan 0.000 0.633 163 L N 2.869 124.403 121.223 0.518 0.000 2.334 163 L HA 0.374 4.717 4.340 0.006 0.000 0.275 163 L C -1.231 175.803 176.870 0.273 0.000 1.036 163 L CA -2.079 52.968 54.840 0.345 0.000 0.807 163 L CB 1.361 43.526 42.059 0.178 0.000 1.231 163 L HN 0.040 nan 8.230 nan 0.000 0.438 164 P HA -0.219 nan 4.420 nan 0.000 0.217 164 P C 1.463 178.811 177.300 0.081 0.000 1.151 164 P CA 1.541 64.709 63.100 0.113 0.000 0.849 164 P CB 0.070 31.816 31.700 0.078 0.000 0.787 165 S N -1.993 113.737 115.700 0.050 0.000 2.447 165 S HA -0.040 4.434 4.470 0.006 0.000 0.233 165 S C 1.877 176.437 174.600 -0.066 0.000 1.006 165 S CA 1.199 59.395 58.200 -0.008 0.000 0.957 165 S CB -1.127 62.063 63.200 -0.017 0.000 0.773 165 S HN 0.042 nan 8.310 nan 0.000 0.507 166 S N -0.051 115.594 115.700 -0.091 0.000 2.548 166 S HA 0.283 4.756 4.470 0.006 0.000 0.215 166 S C -0.540 173.654 174.600 -0.678 0.000 0.976 166 S CA -0.137 57.841 58.200 -0.369 0.000 0.908 166 S CB -0.133 62.801 63.200 -0.442 0.000 0.781 166 S HN 0.692 nan 8.310 nan 0.000 0.519 167 Y N 1.462 121.757 120.300 -0.009 0.000 2.558 167 Y HA 0.349 4.903 4.550 0.006 0.000 0.316 167 Y C 0.148 176.030 175.900 -0.030 0.000 0.967 167 Y CA -1.032 57.059 58.100 -0.015 0.000 1.126 167 Y CB 0.160 38.612 38.460 -0.014 0.000 1.155 167 Y HN -0.123 nan 8.280 nan 0.000 0.628 168 R N 0.462 120.990 120.500 0.047 0.000 2.583 168 R HA 0.133 4.477 4.340 0.006 0.000 0.274 168 R C 1.276 177.596 176.300 0.034 0.000 0.998 168 R CA 1.518 57.633 56.100 0.026 0.000 1.081 168 R CB 0.179 30.476 30.300 -0.006 0.000 0.940 168 R HN 0.890 nan 8.270 nan 0.000 0.413 169 G N 2.337 111.149 108.800 0.020 0.000 2.212 169 G HA2 -0.292 3.671 3.960 0.006 0.000 0.266 169 G HA3 -0.292 3.671 3.960 0.006 0.000 0.266 169 G C 0.736 175.639 174.900 0.004 0.000 0.978 169 G CA 0.283 45.389 45.100 0.010 0.000 0.632 169 G HN 0.505 nan 8.290 nan 0.000 0.537 170 K N 0.663 121.070 120.400 0.012 0.000 2.404 170 K HA 0.189 4.513 4.320 0.006 0.000 0.194 170 K C 0.853 177.386 176.600 -0.112 0.000 1.023 170 K CA 0.407 56.669 56.287 -0.041 0.000 1.094 170 K CB 0.038 32.520 32.500 -0.030 0.000 0.841 170 K HN 0.421 nan 8.250 nan 0.000 0.523 171 D N 0.977 121.334 120.400 -0.071 0.000 2.708 171 D HA -0.181 4.462 4.640 0.006 0.000 0.236 171 D C -0.689 175.536 176.300 -0.126 0.000 1.146 171 D CA 0.283 54.246 54.000 -0.061 0.000 0.662 171 D CB -1.330 39.437 40.800 -0.055 0.000 1.059 171 D HN 0.204 nan 8.370 nan 0.000 0.428 172 L N 0.684 121.763 121.223 -0.241 0.000 2.436 172 L HA 0.050 4.394 4.340 0.006 0.000 0.244 172 L C 1.037 177.839 176.870 -0.112 0.000 1.396 172 L CA 0.190 54.718 54.840 -0.520 0.000 1.217 172 L CB -0.249 41.413 42.059 -0.662 0.000 1.420 172 L HN 0.095 nan 8.230 nan 0.000 0.434 173 Q N 0.622 120.453 119.800 0.051 0.000 2.306 173 Q HA 0.368 4.712 4.340 0.006 0.000 0.269 173 Q C 0.619 176.589 176.000 -0.050 0.000 1.053 173 Q CA -0.768 55.092 55.803 0.095 0.000 0.879 173 Q CB 1.705 30.522 28.738 0.133 0.000 1.344 173 Q HN 0.234 nan 8.270 nan 0.000 0.464 174 E N 1.302 121.406 120.200 -0.160 0.000 3.498 174 E HA -0.273 4.081 4.350 0.006 0.000 0.395 174 E C 0.409 176.883 176.600 -0.209 0.000 1.577 174 E CA 1.873 58.074 56.400 -0.333 0.000 1.700 174 E CB -0.943 28.245 29.700 -0.854 0.000 1.647 174 E HN 0.921 nan 8.360 nan 0.000 0.442 175 N N 0.313 118.787 118.700 -0.376 0.000 2.451 175 N HA 0.050 4.794 4.740 0.006 0.000 0.271 175 N C -0.853 174.621 175.510 -0.061 0.000 1.410 175 N CA -0.162 52.748 53.050 -0.232 0.000 0.884 175 N CB -0.275 38.093 38.487 -0.198 0.000 1.332 175 N HN 0.101 nan 8.380 nan 0.000 0.498 176 Y N 0.708 121.158 120.300 0.250 0.000 2.411 176 Y HA 0.167 4.721 4.550 0.005 0.000 0.333 176 Y C 1.326 177.403 175.900 0.294 0.000 1.186 176 Y CA -1.363 56.861 58.100 0.206 0.000 1.381 176 Y CB 0.363 38.889 38.460 0.111 0.000 1.273 176 Y HN 0.084 nan 8.280 nan 0.000 0.546 177 c N 5.871 124.698 118.600 0.378 0.000 2.634 177 c HA 0.342 4.915 4.570 0.006 0.000 0.418 177 c C 0.608 174.857 174.090 0.265 0.000 1.373 177 c CA -0.456 56.034 56.329 0.268 0.000 1.756 177 c CB -1.224 41.421 42.510 0.225 0.000 2.589 177 c HN 0.637 nan 8.230 nan 0.000 0.602 178 R N 2.350 122.869 120.500 0.032 0.000 2.781 178 R HA 0.405 4.748 4.340 0.006 0.000 0.269 178 R C -1.017 175.061 176.300 -0.370 0.000 1.025 178 R CA -0.693 55.311 56.100 -0.160 0.000 0.914 178 R CB 1.369 31.399 30.300 -0.450 0.000 1.236 178 R HN 0.636 nan 8.270 nan 0.000 0.465 179 N N 1.336 119.916 118.700 -0.199 0.000 2.726 179 N HA 0.277 5.020 4.740 0.006 0.000 0.253 179 N C -2.252 173.229 175.510 -0.048 0.000 1.530 179 N CA -1.669 51.373 53.050 -0.015 0.000 0.772 179 N CB 0.935 39.496 38.487 0.123 0.000 1.220 179 N HN 0.111 nan 8.380 nan 0.000 0.508 180 P HA 0.026 nan 4.420 nan 0.000 0.223 180 P C 0.625 177.903 177.300 -0.038 0.000 1.151 180 P CA 0.934 63.886 63.100 -0.247 0.000 0.787 180 P CB 0.356 31.642 31.700 -0.689 0.000 0.788 181 R N -1.363 119.180 120.500 0.072 0.000 2.334 181 R HA 0.289 4.632 4.340 0.006 0.000 0.216 181 R C 1.093 177.462 176.300 0.114 0.000 0.905 181 R CA 0.562 56.759 56.100 0.162 0.000 1.064 181 R CB -0.400 30.037 30.300 0.229 0.000 1.046 181 R HN 0.091 nan 8.270 nan 0.000 0.508 182 G N 2.373 111.226 108.800 0.088 0.000 2.283 182 G HA2 -0.319 3.644 3.960 0.006 0.000 0.280 182 G HA3 -0.319 3.644 3.960 0.006 0.000 0.280 182 G C -0.194 174.742 174.900 0.059 0.000 1.029 182 G CA 0.374 45.515 45.100 0.068 0.000 0.840 182 G HN 0.420 nan 8.290 nan 0.000 0.505 183 E N 0.186 120.424 120.200 0.064 0.000 2.369 183 E HA 0.393 4.746 4.350 0.006 0.000 0.255 183 E C 0.799 177.406 176.600 0.011 0.000 1.172 183 E CA -0.063 56.350 56.400 0.021 0.000 0.932 183 E CB 0.450 30.133 29.700 -0.028 0.000 1.040 183 E HN 0.743 nan 8.360 nan 0.000 0.454 184 E N -0.385 119.808 120.200 -0.010 0.000 2.283 184 E HA 0.431 4.784 4.350 0.006 0.000 0.278 184 E C 0.482 177.068 176.600 -0.023 0.000 1.027 184 E CA -0.301 56.093 56.400 -0.009 0.000 0.843 184 E CB 1.088 30.783 29.700 -0.009 0.000 1.062 184 E HN 0.665 nan 8.360 nan 0.000 0.401 185 G N 1.749 110.544 108.800 -0.008 0.000 2.421 185 G HA2 0.117 4.080 3.960 0.006 0.000 0.188 185 G HA3 0.117 4.080 3.960 0.006 0.000 0.188 185 G C 0.661 175.575 174.900 0.023 0.000 1.001 185 G CA -0.228 44.868 45.100 -0.006 0.000 0.693 185 G HN 1.504 nan 8.290 nan 0.000 0.479 186 G N -0.212 108.612 108.800 0.040 0.000 2.760 186 G HA2 0.187 4.151 3.960 0.006 0.000 0.246 186 G HA3 0.187 4.151 3.960 0.006 0.000 0.246 186 G C -2.383 172.604 174.900 0.145 0.000 1.359 186 G CA 0.030 45.163 45.100 0.054 0.000 0.861 186 G HN 0.827 nan 8.290 nan 0.000 0.541 187 P HA 0.367 nan 4.420 nan 0.000 0.269 187 P C 0.137 177.561 177.300 0.207 0.000 1.209 187 P CA 0.547 63.721 63.100 0.122 0.000 0.776 187 P CB 0.297 32.017 31.700 0.032 0.000 0.876 188 W N 1.553 122.855 121.300 0.003 0.000 3.003 188 W HA 0.649 5.313 4.660 0.007 0.000 0.362 188 W C -1.581 174.931 176.519 -0.012 0.000 1.213 188 W CA -0.995 56.326 57.345 -0.039 0.000 1.157 188 W CB 0.449 29.834 29.460 -0.125 0.000 1.493 188 W HN 0.661 nan 8.180 nan 0.000 0.589 189 c N -0.966 117.632 118.600 -0.003 0.000 3.311 189 c HA 0.721 5.295 4.570 0.006 0.000 0.325 189 c C -0.974 172.898 174.090 -0.364 0.000 1.352 189 c CA -1.002 55.023 56.329 -0.506 0.000 1.308 189 c CB 0.831 43.103 42.510 -0.397 0.000 1.619 189 c HN 0.495 nan 8.230 nan 0.000 0.469 190 F N 2.457 122.145 119.950 -0.436 0.000 2.467 190 F HA 0.493 5.024 4.527 0.005 0.000 0.362 190 F C 1.570 177.278 175.800 -0.154 0.000 1.090 190 F CA 0.594 58.473 58.000 -0.202 0.000 1.202 190 F CB 1.102 39.961 39.000 -0.234 0.000 1.113 190 F HN 0.873 nan 8.300 nan 0.000 0.541 191 T N -1.167 113.445 114.554 0.096 0.000 2.899 191 T HA 0.231 4.585 4.350 0.006 0.000 0.284 191 T C 1.006 175.823 174.700 0.196 0.000 1.004 191 T CA -0.315 61.836 62.100 0.086 0.000 1.043 191 T CB 1.265 70.164 68.868 0.051 0.000 1.013 191 T HN 0.620 nan 8.240 nan 0.000 0.518 192 S N 0.932 116.695 115.700 0.105 0.000 2.650 192 S HA 0.063 4.536 4.470 0.006 0.000 0.219 192 S C 0.615 175.262 174.600 0.080 0.000 0.960 192 S CA -0.549 57.699 58.200 0.081 0.000 0.925 192 S CB -0.651 62.564 63.200 0.026 0.000 0.775 192 S HN 0.772 nan 8.310 nan 0.000 0.525 193 N N 2.654 121.431 118.700 0.129 0.000 2.420 193 N HA 0.350 5.094 4.740 0.006 0.000 0.249 193 N C -2.191 173.419 175.510 0.167 0.000 1.033 193 N CA -2.371 50.741 53.050 0.103 0.000 0.944 193 N CB 1.483 40.014 38.487 0.075 0.000 1.113 193 N HN -0.080 nan 8.380 nan 0.000 0.502 194 P HA -0.121 nan 4.420 nan 0.000 0.218 194 P C 0.190 177.572 177.300 0.135 0.000 1.146 194 P CA 1.362 64.451 63.100 -0.019 0.000 0.813 194 P CB 0.333 32.006 31.700 -0.045 0.000 0.778 195 E N -1.362 118.907 120.200 0.115 0.000 2.478 195 E HA 0.063 4.417 4.350 0.006 0.000 0.194 195 E C -0.124 176.529 176.600 0.089 0.000 1.045 195 E CA 0.301 56.757 56.400 0.093 0.000 0.868 195 E CB 0.352 30.078 29.700 0.043 0.000 0.885 195 E HN 0.077 nan 8.360 nan 0.000 0.505 196 V N 1.929 121.917 119.914 0.123 0.000 2.325 196 V HA 0.165 4.289 4.120 0.006 0.000 0.280 196 V C 0.896 176.919 176.094 -0.119 0.000 1.016 196 V CA -0.494 61.805 62.300 -0.001 0.000 0.818 196 V CB 1.377 33.183 31.823 -0.029 0.000 1.019 196 V HN 0.068 nan 8.190 nan 0.000 0.434 197 R N 4.347 124.687 120.500 -0.267 0.000 2.082 197 R HA -0.079 4.264 4.340 0.006 0.000 0.234 197 R C 0.349 176.495 176.300 -0.256 0.000 1.136 197 R CA 1.989 57.705 56.100 -0.640 0.000 0.935 197 R CB 0.109 30.355 30.300 -0.090 0.000 0.842 197 R HN 0.754 nan 8.270 nan 0.000 0.430 198 Y N -2.244 117.965 120.300 -0.151 0.000 2.562 198 Y HA 0.649 5.202 4.550 0.006 0.000 0.345 198 Y C -1.351 174.487 175.900 -0.102 0.000 1.045 198 Y CA -1.377 56.641 58.100 -0.136 0.000 1.028 198 Y CB 1.434 39.734 38.460 -0.266 0.000 1.297 198 Y HN 0.005 nan 8.280 nan 0.000 0.463 199 E N 1.678 121.925 120.200 0.079 0.000 2.390 199 E HA 0.540 4.893 4.350 0.006 0.000 0.277 199 E C -1.281 175.409 176.600 0.149 0.000 0.939 199 E CA -1.262 55.156 56.400 0.031 0.000 0.769 199 E CB 3.067 32.749 29.700 -0.029 0.000 1.251 199 E HN 0.868 nan 8.360 nan 0.000 0.450 200 V N -0.281 119.702 119.914 0.115 0.000 3.051 200 V HA 0.379 4.503 4.120 0.006 0.000 0.306 200 V C 0.124 176.268 176.094 0.084 0.000 1.083 200 V CA -0.488 61.893 62.300 0.135 0.000 1.104 200 V CB 0.573 32.445 31.823 0.082 0.000 1.027 200 V HN 0.698 nan 8.190 nan 0.000 0.483 201 c N 2.594 121.242 118.600 0.079 0.000 2.345 201 c HA 0.540 5.113 4.570 0.006 0.000 0.370 201 c C 0.366 174.457 174.090 0.002 0.000 1.209 201 c CA -0.166 56.184 56.329 0.036 0.000 2.133 201 c CB 0.863 43.397 42.510 0.040 0.000 2.293 201 c HN 1.008 nan 8.230 nan 0.000 0.544 202 D N 1.037 121.429 120.400 -0.014 0.000 2.622 202 D HA 0.430 5.073 4.640 0.006 0.000 0.262 202 D C -0.697 175.569 176.300 -0.057 0.000 1.189 202 D CA -0.011 53.972 54.000 -0.028 0.000 0.985 202 D CB -0.377 40.414 40.800 -0.015 0.000 0.994 202 D HN 0.404 nan 8.370 nan 0.000 0.513 203 I N 3.597 124.105 120.570 -0.103 0.000 2.339 203 I HA 0.308 4.481 4.170 0.006 0.000 0.290 203 I C -1.761 174.269 176.117 -0.145 0.000 0.994 203 I CA -1.875 59.320 61.300 -0.174 0.000 1.191 203 I CB 1.722 39.493 38.000 -0.381 0.000 1.343 203 I HN 0.131 nan 8.210 nan 0.000 0.458 204 P HA 0.117 nan 4.420 nan 0.000 0.274 204 P C -1.089 176.165 177.300 -0.078 0.000 1.231 204 P CA -0.528 62.527 63.100 -0.074 0.000 0.790 204 P CB 0.598 32.268 31.700 -0.050 0.000 0.951 205 Q N 0.584 120.352 119.800 -0.054 0.000 2.340 205 Q HA 0.090 4.434 4.340 0.006 0.000 0.249 205 Q C 1.101 177.084 176.000 -0.028 0.000 0.957 205 Q CA -0.034 55.745 55.803 -0.040 0.000 0.882 205 Q CB 0.641 29.362 28.738 -0.028 0.000 1.235 205 Q HN 0.524 nan 8.270 nan 0.000 0.439 206 c N 0.376 118.965 118.600 -0.018 0.000 2.448 206 c HA -0.088 4.486 4.570 0.006 0.000 0.280 206 c C 2.578 176.664 174.090 -0.007 0.000 1.398 206 c CA 0.828 57.151 56.329 -0.009 0.000 1.774 206 c CB -1.032 41.478 42.510 0.000 0.000 1.888 206 c HN 0.922 nan 8.230 nan 0.000 0.519 207 S N 0.972 116.668 115.700 -0.008 0.000 2.423 207 S HA 0.274 4.748 4.470 0.006 0.000 0.231 207 S C 0.595 175.191 174.600 -0.007 0.000 1.014 207 S CA 1.917 60.114 58.200 -0.006 0.000 0.965 207 S CB -0.513 62.684 63.200 -0.005 0.000 0.785 207 S HN 1.110 nan 8.310 nan 0.000 0.495 208 E N 0.000 120.193 120.200 -0.011 0.000 2.725 208 E HA 0.000 4.354 4.350 0.006 0.000 0.291 208 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 208 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440