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 1gmo_1_D DATA FIRST_RESID 37 DATA SEQUENCE NTIHEFKKSA KTTLIKIDPA LKIKTKKVNT ADQcADRcTR NKGLPFTcKA DATA SEQUENCE FVFDKARKQc LWFPFNSMSS GVKKEFGHEF DLYENKDYIR NcIIGKGRSY DATA SEQUENCE KGTVSITKSG IKcQPWSSMI PHEHSFLPSS YRGKDLQENY cRNPRGEEGG DATA SEQUENCE PWcFTSNPEV RYEVcDIPQc SE 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 37 N HA 0.000 nan 4.740 nan 0.000 0.220 37 N C 0.000 175.566 175.510 0.094 0.000 1.280 37 N CA 0.000 53.084 53.050 0.057 0.000 0.885 37 N CB 0.000 38.509 38.487 0.037 0.000 1.341 38 T N -1.342 113.294 114.554 0.137 0.000 2.954 38 T HA 0.258 4.608 4.350 -0.000 0.000 0.252 38 T C 1.900 176.841 174.700 0.401 0.000 0.983 38 T CA 0.416 62.658 62.100 0.237 0.000 0.941 38 T CB -0.472 68.566 68.868 0.282 0.000 1.141 38 T HN 0.186 nan 8.240 nan 0.000 0.500 39 I N 0.764 121.517 120.570 0.305 0.000 2.479 39 I HA -0.153 4.017 4.170 -0.000 0.000 0.258 39 I C 2.718 179.128 176.117 0.487 0.000 1.165 39 I CA 2.214 63.735 61.300 0.368 0.000 1.422 39 I CB -1.717 36.398 38.000 0.193 0.000 1.087 39 I HN 0.496 nan 8.210 nan 0.000 0.441 40 H N 1.122 120.393 119.070 0.336 0.000 2.495 40 H HA 0.112 4.668 4.556 -0.000 0.000 0.287 40 H C 1.846 177.327 175.328 0.254 0.000 1.033 40 H CA 1.203 57.410 56.048 0.263 0.000 1.307 40 H CB -0.688 29.177 29.762 0.171 0.000 1.401 40 H HN 0.579 nan 8.280 nan 0.000 0.555 41 E N -0.835 119.522 120.200 0.262 0.000 2.511 41 E HA 0.141 4.491 4.350 -0.000 0.000 0.196 41 E C -0.869 175.699 176.600 -0.054 0.000 1.066 41 E CA -0.220 56.218 56.400 0.064 0.000 0.871 41 E CB 0.036 29.713 29.700 -0.039 0.000 0.863 41 E HN 0.726 nan 8.360 nan 0.000 0.520 42 F N 0.867 120.925 119.950 0.180 0.000 2.450 42 F HA 0.268 4.795 4.527 0.000 0.000 0.332 42 F C 0.490 176.358 175.800 0.113 0.000 1.093 42 F CA -1.170 56.939 58.000 0.180 0.000 1.003 42 F CB 1.172 40.359 39.000 0.312 0.000 1.151 42 F HN -0.348 nan 8.300 nan 0.000 0.474 43 K N 2.907 123.426 120.400 0.199 0.000 2.250 43 K HA 0.441 4.761 4.320 -0.000 0.000 0.285 43 K C -0.125 176.494 176.600 0.033 0.000 1.097 43 K CA -0.306 56.033 56.287 0.086 0.000 0.913 43 K CB 0.140 32.604 32.500 -0.060 0.000 1.179 43 K HN 0.754 nan 8.250 nan 0.000 0.462 44 K N 1.782 122.168 120.400 -0.024 0.000 2.237 44 K HA 0.186 4.506 4.320 -0.000 0.000 0.270 44 K C -0.364 176.150 176.600 -0.142 0.000 1.015 44 K CA -0.377 55.737 56.287 -0.287 0.000 0.949 44 K CB 1.248 33.501 32.500 -0.412 0.000 0.976 44 K HN 0.567 nan 8.250 nan 0.000 0.472 45 S N 0.886 116.466 115.700 -0.200 0.000 2.389 45 S HA 0.542 5.012 4.470 -0.000 0.000 0.201 45 S C -0.196 174.354 174.600 -0.083 0.000 1.422 45 S CA -0.299 57.849 58.200 -0.087 0.000 1.216 45 S CB 0.649 63.813 63.200 -0.060 0.000 1.130 45 S HN 1.127 nan 8.310 nan 0.000 0.465 46 A N 2.691 125.477 122.820 -0.056 0.000 2.555 46 A HA 0.328 4.648 4.320 -0.000 0.000 0.233 46 A C 0.618 178.216 177.584 0.024 0.000 1.060 46 A CA 0.234 52.264 52.037 -0.011 0.000 0.759 46 A CB -0.299 18.707 19.000 0.011 0.000 0.995 46 A HN 0.882 nan 8.150 nan 0.000 0.506 47 K N -0.047 120.391 120.400 0.064 0.000 3.278 47 K HA -0.162 4.158 4.320 -0.000 0.000 0.270 47 K C -0.224 176.422 176.600 0.077 0.000 0.955 47 K CA 1.288 57.619 56.287 0.074 0.000 0.723 47 K CB -2.170 30.334 32.500 0.007 0.000 1.382 47 K HN 0.810 nan 8.250 nan 0.000 0.461 48 T N -0.961 113.658 114.554 0.109 0.000 2.864 48 T HA 0.684 5.034 4.350 -0.000 0.000 0.299 48 T C -0.660 174.019 174.700 -0.034 0.000 1.166 48 T CA -0.558 61.559 62.100 0.028 0.000 1.007 48 T CB 2.519 71.376 68.868 -0.018 0.000 1.219 48 T HN 0.218 nan 8.240 nan 0.000 0.506 49 T N 0.664 115.127 114.554 -0.152 0.000 2.827 49 T HA 0.584 4.934 4.350 -0.000 0.000 0.328 49 T C -2.124 172.425 174.700 -0.251 0.000 1.598 49 T CA -0.535 61.387 62.100 -0.298 0.000 1.043 49 T CB 0.888 69.300 68.868 -0.760 0.000 1.447 49 T HN 0.319 nan 8.240 nan 0.000 0.491 50 L N 2.563 123.599 121.223 -0.311 0.000 2.334 50 L HA 0.762 5.101 4.340 -0.000 0.000 0.270 50 L C -0.582 176.107 176.870 -0.301 0.000 1.018 50 L CA -0.564 54.081 54.840 -0.326 0.000 0.811 50 L CB 1.434 43.241 42.059 -0.420 0.000 1.271 50 L HN 0.564 nan 8.230 nan 0.000 0.443 51 I N 2.567 122.998 120.570 -0.231 0.000 2.406 51 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 51 I C -0.437 175.548 176.117 -0.220 0.000 0.999 51 I CA -0.827 60.369 61.300 -0.173 0.000 1.124 51 I CB 1.464 39.386 38.000 -0.129 0.000 1.289 51 I HN 0.408 nan 8.210 nan 0.000 0.441 52 K N 7.161 127.461 120.400 -0.166 0.000 2.285 52 K HA 0.657 4.977 4.320 -0.000 0.000 0.286 52 K C 0.250 176.749 176.600 -0.169 0.000 1.072 52 K CA -0.249 55.902 56.287 -0.227 0.000 0.913 52 K CB 0.638 33.107 32.500 -0.052 0.000 1.067 52 K HN 0.508 nan 8.250 nan 0.000 0.479 53 I N 1.086 121.527 120.570 -0.215 0.000 6.128 53 I HA 0.126 4.296 4.170 -0.000 0.000 0.232 53 I C 0.904 176.943 176.117 -0.130 0.000 0.852 53 I CA 0.622 61.836 61.300 -0.144 0.000 1.894 53 I CB -1.434 36.481 38.000 -0.141 0.000 1.406 53 I HN 0.746 nan 8.210 nan 0.000 0.471 54 D N 3.033 123.354 120.400 -0.132 0.000 3.941 54 D HA 0.271 4.911 4.640 -0.000 0.000 0.225 54 D C -1.666 174.577 176.300 -0.095 0.000 1.298 54 D CA 0.001 53.939 54.000 -0.104 0.000 0.835 54 D CB -1.652 39.081 40.800 -0.111 0.000 1.205 54 D HN 0.648 nan 8.370 nan 0.000 0.644 55 P HA 0.428 nan 4.420 nan 0.000 0.310 55 P C 1.240 178.529 177.300 -0.017 0.000 1.309 55 P CA 1.154 64.237 63.100 -0.030 0.000 0.753 55 P CB 0.194 31.885 31.700 -0.015 0.000 1.491 56 A N -3.337 119.486 122.820 0.006 0.000 2.979 56 A HA -0.179 4.141 4.320 -0.000 0.000 0.260 56 A C 0.135 177.737 177.584 0.031 0.000 1.282 56 A CA 0.914 52.962 52.037 0.018 0.000 0.971 56 A CB -2.592 16.412 19.000 0.008 0.000 1.124 56 A HN 0.263 nan 8.150 nan 0.000 0.826 57 L N -2.252 118.992 121.223 0.035 0.000 2.335 57 L HA 0.791 5.131 4.340 -0.000 0.000 0.268 57 L C 0.619 177.550 176.870 0.101 0.000 1.016 57 L CA -0.229 54.648 54.840 0.060 0.000 0.805 57 L CB 1.505 43.595 42.059 0.052 0.000 1.311 57 L HN 0.520 nan 8.230 nan 0.000 0.456 58 K N 0.737 121.205 120.400 0.113 0.000 2.340 58 K HA 0.839 5.159 4.320 -0.000 0.000 0.244 58 K C -0.865 175.838 176.600 0.172 0.000 0.973 58 K CA -0.419 55.978 56.287 0.185 0.000 0.828 58 K CB 1.816 34.520 32.500 0.340 0.000 1.226 58 K HN 0.631 nan 8.250 nan 0.000 0.437 59 I N 2.053 122.774 120.570 0.253 0.000 2.834 59 I HA 0.142 4.312 4.170 -0.000 0.000 0.276 59 I C -0.559 175.701 176.117 0.239 0.000 1.522 59 I CA -0.843 60.587 61.300 0.216 0.000 0.858 59 I CB 1.642 39.777 38.000 0.226 0.000 1.585 59 I HN 0.665 nan 8.210 nan 0.000 0.574 60 K N 3.574 124.222 120.400 0.412 0.000 2.466 60 K HA 0.088 4.408 4.320 -0.000 0.000 0.278 60 K C 0.101 176.902 176.600 0.335 0.000 1.048 60 K CA 0.679 57.175 56.287 0.349 0.000 1.088 60 K CB 0.310 32.998 32.500 0.313 0.000 0.884 60 K HN 0.548 nan 8.250 nan 0.000 0.478 61 T N 0.976 115.648 114.554 0.196 0.000 2.887 61 T HA 0.843 5.193 4.350 -0.000 0.000 0.288 61 T C -0.722 174.039 174.700 0.101 0.000 1.021 61 T CA -0.931 61.195 62.100 0.043 0.000 1.000 61 T CB 1.762 70.633 68.868 0.006 0.000 1.034 61 T HN 0.518 nan 8.240 nan 0.000 0.467 62 K N -0.317 120.076 120.400 -0.012 0.000 2.579 62 K HA 0.771 5.091 4.320 -0.000 0.000 0.257 62 K C -0.375 176.222 176.600 -0.005 0.000 0.950 62 K CA -0.527 55.804 56.287 0.074 0.000 0.862 62 K CB 0.085 32.762 32.500 0.294 0.000 1.317 62 K HN 1.237 nan 8.250 nan 0.000 0.436 63 K N 0.483 120.896 120.400 0.021 0.000 2.469 63 K HA 0.667 4.987 4.320 -0.000 0.000 0.274 63 K C 0.225 176.851 176.600 0.042 0.000 0.983 63 K CA 0.555 56.854 56.287 0.021 0.000 0.974 63 K CB 0.807 33.321 32.500 0.024 0.000 0.913 63 K HN 1.394 nan 8.250 nan 0.000 0.493 64 V N 1.305 121.258 119.914 0.065 0.000 3.258 64 V HA 0.214 4.334 4.120 -0.000 0.000 0.299 64 V C 0.907 177.064 176.094 0.105 0.000 1.376 64 V CA -0.857 61.486 62.300 0.072 0.000 1.063 64 V CB 2.274 34.123 31.823 0.043 0.000 1.103 64 V HN 1.043 nan 8.190 nan 0.000 0.451 65 N N -0.013 118.719 118.700 0.055 0.000 2.143 65 N HA -0.008 4.732 4.740 -0.000 0.000 0.190 65 N C 0.462 176.011 175.510 0.064 0.000 1.058 65 N CA 1.479 54.564 53.050 0.057 0.000 0.860 65 N CB 0.072 38.568 38.487 0.014 0.000 1.044 65 N HN 0.866 nan 8.380 nan 0.000 0.445 66 T N -2.429 112.072 114.554 -0.088 0.000 2.944 66 T HA 0.587 4.937 4.350 -0.000 0.000 0.284 66 T C 0.905 175.174 174.700 -0.718 0.000 1.010 66 T CA -0.620 61.311 62.100 -0.281 0.000 1.025 66 T CB 1.877 70.635 68.868 -0.183 0.000 1.079 66 T HN 0.172 nan 8.240 nan 0.000 0.516 67 A N 0.871 122.991 122.820 -1.166 0.000 1.969 67 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 67 A C 1.758 178.931 177.584 -0.686 0.000 1.169 67 A CA 1.747 52.995 52.037 -1.315 0.000 0.635 67 A CB -1.218 17.194 19.000 -0.980 0.000 0.810 67 A HN 0.939 nan 8.150 nan 0.000 0.445 68 D N -0.603 119.537 120.400 -0.434 0.000 2.133 68 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 68 D C 2.560 178.694 176.300 -0.276 0.000 0.997 68 D CA 2.332 56.167 54.000 -0.274 0.000 0.840 68 D CB -0.410 40.297 40.800 -0.154 0.000 0.947 68 D HN 0.589 nan 8.370 nan 0.000 0.452 69 Q N 0.257 119.900 119.800 -0.261 0.000 2.061 69 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 69 Q C 2.476 178.362 176.000 -0.190 0.000 0.984 69 Q CA 1.942 57.644 55.803 -0.170 0.000 0.846 69 Q CB -1.527 27.144 28.738 -0.112 0.000 0.902 69 Q HN 0.534 nan 8.270 nan 0.000 0.421 70 c N 0.346 118.719 118.600 -0.377 0.000 2.393 70 c HA 0.044 4.614 4.570 -0.000 0.000 0.276 70 c C 3.123 176.756 174.090 -0.763 0.000 1.215 70 c CA 1.069 57.072 56.329 -0.544 0.000 1.743 70 c CB -1.293 40.477 42.510 -1.234 0.000 2.044 70 c HN 0.842 nan 8.230 nan 0.000 0.464 71 A N 1.377 123.588 122.820 -1.015 0.000 1.859 71 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 71 A C 1.686 179.194 177.584 -0.128 0.000 1.198 71 A CA 2.631 54.292 52.037 -0.627 0.000 0.629 71 A CB -1.023 17.794 19.000 -0.306 0.000 0.830 71 A HN 0.590 nan 8.150 nan 0.000 0.446 72 D N -0.736 119.601 120.400 -0.105 0.000 2.116 72 D HA -0.109 4.531 4.640 -0.000 0.000 0.193 72 D C 2.546 178.799 176.300 -0.078 0.000 0.998 72 D CA 2.639 56.616 54.000 -0.038 0.000 0.836 72 D CB -0.396 40.370 40.800 -0.057 0.000 0.951 72 D HN 0.472 nan 8.370 nan 0.000 0.449 73 R N 0.387 120.798 120.500 -0.147 0.000 2.096 73 R HA -0.173 4.167 4.340 -0.000 0.000 0.240 73 R C 2.439 178.527 176.300 -0.353 0.000 1.139 73 R CA 1.873 57.781 56.100 -0.320 0.000 0.952 73 R CB -1.798 28.218 30.300 -0.473 0.000 0.854 73 R HN 0.475 nan 8.270 nan 0.000 0.436 74 c N -0.762 117.728 118.600 -0.183 0.000 2.446 74 c HA -0.044 4.526 4.570 -0.000 0.000 0.277 74 c C 2.814 177.016 174.090 0.187 0.000 1.275 74 c CA 1.682 58.040 56.329 0.047 0.000 1.727 74 c CB -0.811 41.929 42.510 0.384 0.000 2.010 74 c HN 0.656 nan 8.230 nan 0.000 0.486 75 T N 0.546 115.244 114.554 0.240 0.000 2.643 75 T HA -0.086 4.264 4.350 -0.000 0.000 0.264 75 T C 2.387 177.127 174.700 0.066 0.000 1.045 75 T CA 2.427 64.643 62.100 0.194 0.000 1.155 75 T CB -0.501 68.484 68.868 0.196 0.000 0.863 75 T HN 0.647 nan 8.240 nan 0.000 0.420 76 R N 1.122 121.626 120.500 0.006 0.000 2.316 76 R HA 0.153 4.493 4.340 -0.000 0.000 0.202 76 R C 1.222 177.477 176.300 -0.075 0.000 1.029 76 R CA 1.205 57.283 56.100 -0.036 0.000 1.018 76 R CB -1.554 28.712 30.300 -0.057 0.000 0.888 76 R HN 0.714 nan 8.270 nan 0.000 0.471 77 N N -2.044 116.594 118.700 -0.102 0.000 2.727 77 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 77 N C -0.197 175.171 175.510 -0.236 0.000 1.048 77 N CA 0.951 53.902 53.050 -0.165 0.000 0.714 77 N CB -1.500 36.938 38.487 -0.081 0.000 0.959 77 N HN 0.934 nan 8.380 nan 0.000 0.544 78 K N 0.748 120.982 120.400 -0.276 0.000 2.298 78 K HA 0.555 4.875 4.320 -0.000 0.000 0.280 78 K C 1.354 177.741 176.600 -0.354 0.000 1.032 78 K CA 0.086 56.213 56.287 -0.267 0.000 0.958 78 K CB 0.236 32.602 32.500 -0.224 0.000 0.978 78 K HN 1.012 nan 8.250 nan 0.000 0.472 79 G N 0.780 109.413 108.800 -0.278 0.000 2.390 79 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.299 79 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.299 79 G C -0.104 174.562 174.900 -0.391 0.000 1.002 79 G CA 0.685 45.615 45.100 -0.284 0.000 0.979 79 G HN 0.763 nan 8.290 nan 0.000 0.513 80 L N 0.135 121.087 121.223 -0.451 0.000 2.406 80 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 80 L C -1.327 175.150 176.870 -0.655 0.000 0.980 80 L CA -2.150 52.274 54.840 -0.693 0.000 0.831 80 L CB 2.567 44.146 42.059 -0.800 0.000 1.253 80 L HN -0.039 nan 8.230 nan 0.000 0.406 81 P HA 0.038 nan 4.420 nan 0.000 0.263 81 P C -0.793 176.394 177.300 -0.188 0.000 1.386 81 P CA 0.413 63.319 63.100 -0.323 0.000 0.797 81 P CB -0.366 31.256 31.700 -0.130 0.000 1.381 82 F N -4.576 115.357 119.950 -0.029 0.000 3.122 82 F HA 0.434 4.961 4.527 -0.000 0.000 0.325 82 F C -0.910 174.869 175.800 -0.036 0.000 1.162 82 F CA -1.473 56.516 58.000 -0.018 0.000 0.876 82 F CB -0.257 38.746 39.000 0.006 0.000 1.429 82 F HN -0.502 nan 8.300 nan 0.000 0.484 83 T N 1.308 116.071 114.554 0.349 0.000 2.737 83 T HA 0.247 4.597 4.350 -0.000 0.000 0.296 83 T C -0.378 174.474 174.700 0.254 0.000 0.922 83 T CA -0.186 62.017 62.100 0.173 0.000 1.079 83 T CB 0.228 69.094 68.868 -0.004 0.000 0.892 83 T HN 0.859 nan 8.240 nan 0.000 0.514 84 c N 5.817 124.569 118.600 0.254 0.000 2.492 84 c HA 0.216 4.786 4.570 -0.000 0.000 0.362 84 c C 1.507 175.734 174.090 0.229 0.000 1.207 84 c CA -0.376 56.138 56.329 0.310 0.000 1.626 84 c CB -1.623 41.056 42.510 0.282 0.000 2.239 84 c HN 0.930 nan 8.230 nan 0.000 0.547 85 K N 3.522 123.980 120.400 0.098 0.000 2.356 85 K HA 0.370 4.690 4.320 -0.000 0.000 0.195 85 K C 0.507 177.261 176.600 0.256 0.000 1.037 85 K CA 0.545 56.877 56.287 0.074 0.000 1.014 85 K CB 0.337 32.737 32.500 -0.167 0.000 0.815 85 K HN 0.744 nan 8.250 nan 0.000 0.507 86 A N 1.075 124.073 122.820 0.297 0.000 2.597 86 A HA 0.587 4.907 4.320 -0.000 0.000 0.292 86 A C -1.903 175.956 177.584 0.457 0.000 1.057 86 A CA -0.923 51.331 52.037 0.361 0.000 0.674 86 A CB 0.817 19.945 19.000 0.213 0.000 1.278 86 A HN 0.174 nan 8.150 nan 0.000 0.416 87 F N -0.464 119.669 119.950 0.304 0.000 2.615 87 F HA 0.756 5.283 4.527 -0.000 0.000 0.312 87 F C -1.555 174.350 175.800 0.176 0.000 1.119 87 F CA -1.097 56.964 58.000 0.101 0.000 0.979 87 F CB 1.092 40.074 39.000 -0.029 0.000 1.266 87 F HN 0.418 nan 8.300 nan 0.000 0.444 88 V N 4.193 124.288 119.914 0.302 0.000 2.483 88 V HA 0.447 4.567 4.120 -0.000 0.000 0.295 88 V C -1.020 175.299 176.094 0.376 0.000 1.035 88 V CA -0.612 61.874 62.300 0.310 0.000 0.896 88 V CB 1.547 33.532 31.823 0.269 0.000 0.986 88 V HN 0.743 nan 8.190 nan 0.000 0.447 89 F N 4.026 124.157 119.950 0.302 0.000 2.427 89 F HA 0.475 5.002 4.527 -0.000 0.000 0.346 89 F C 0.066 176.038 175.800 0.286 0.000 1.120 89 F CA -1.181 56.952 58.000 0.223 0.000 1.033 89 F CB 1.327 40.454 39.000 0.213 0.000 1.126 89 F HN 0.542 nan 8.300 nan 0.000 0.462 90 D N 6.185 126.279 120.400 -0.511 0.000 2.456 90 D HA 0.127 4.767 4.640 -0.000 0.000 0.219 90 D C 0.669 176.376 176.300 -0.988 0.000 1.126 90 D CA -0.035 53.685 54.000 -0.466 0.000 0.890 90 D CB 0.884 41.600 40.800 -0.140 0.000 1.025 90 D HN 0.691 nan 8.370 nan 0.000 0.511 91 K N 1.841 121.754 120.400 -0.812 0.000 2.211 91 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 91 K C 1.740 178.140 176.600 -0.332 0.000 1.047 91 K CA 1.258 57.229 56.287 -0.527 0.000 0.935 91 K CB 0.198 32.603 32.500 -0.158 0.000 0.728 91 K HN 0.378 nan 8.250 nan 0.000 0.452 92 A N 1.798 124.416 122.820 -0.336 0.000 1.823 92 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 92 A C 1.843 179.321 177.584 -0.177 0.000 1.225 92 A CA 1.067 52.972 52.037 -0.220 0.000 0.604 92 A CB -0.407 18.456 19.000 -0.230 0.000 0.878 92 A HN 0.186 nan 8.150 nan 0.000 0.450 93 R N -0.250 120.142 120.500 -0.180 0.000 2.339 93 R HA 0.198 4.538 4.340 -0.000 0.000 0.199 93 R C 0.721 176.949 176.300 -0.120 0.000 1.018 93 R CA 0.757 56.788 56.100 -0.114 0.000 1.036 93 R CB -0.842 29.413 30.300 -0.075 0.000 0.899 93 R HN 0.533 nan 8.270 nan 0.000 0.473 94 K N 1.769 122.037 120.400 -0.220 0.000 3.777 94 K HA -0.256 4.064 4.320 -0.000 0.000 0.276 94 K C -0.148 176.469 176.600 0.028 0.000 0.877 94 K CA 1.957 58.160 56.287 -0.139 0.000 0.724 94 K CB -2.327 30.209 32.500 0.061 0.000 1.589 94 K HN 0.753 nan 8.250 nan 0.000 0.444 95 Q N -1.385 118.368 119.800 -0.079 0.000 2.456 95 Q HA 0.776 5.116 4.340 -0.000 0.000 0.284 95 Q C -0.463 175.526 176.000 -0.018 0.000 1.061 95 Q CA -0.528 55.276 55.803 0.003 0.000 0.799 95 Q CB 1.742 30.450 28.738 -0.050 0.000 1.445 95 Q HN 0.568 nan 8.270 nan 0.000 0.411 96 c N 1.401 119.848 118.600 -0.254 0.000 2.364 96 c HA 0.724 5.294 4.570 -0.000 0.000 0.356 96 c C -0.713 172.928 174.090 -0.749 0.000 1.201 96 c CA -0.636 55.318 56.329 -0.625 0.000 2.227 96 c CB 0.100 41.717 42.510 -1.489 0.000 2.387 96 c HN 0.725 nan 8.230 nan 0.000 0.546 97 L N 2.612 123.420 121.223 -0.693 0.000 2.462 97 L HA 0.314 4.654 4.340 -0.000 0.000 0.255 97 L C -0.597 175.686 176.870 -0.977 0.000 1.076 97 L CA 0.002 54.425 54.840 -0.695 0.000 0.920 97 L CB 0.179 41.982 42.059 -0.427 0.000 1.214 97 L HN 0.681 nan 8.230 nan 0.000 0.472 98 W N 3.093 124.111 121.300 -0.469 0.000 2.345 98 W HA 0.336 4.996 4.660 0.000 0.000 0.308 98 W C -0.468 175.742 176.519 -0.515 0.000 1.273 98 W CA -0.436 56.727 57.345 -0.304 0.000 1.243 98 W CB 0.452 29.900 29.460 -0.019 0.000 1.260 98 W HN 0.208 nan 8.180 nan 0.000 0.509 99 F N 4.006 123.957 119.950 0.001 0.000 2.480 99 F HA 0.316 4.843 4.527 -0.000 0.000 0.329 99 F C -1.367 173.987 175.800 -0.743 0.000 1.091 99 F CA -3.077 54.514 58.000 -0.681 0.000 0.972 99 F CB 1.229 39.406 39.000 -1.372 0.000 1.150 99 F HN 0.061 nan 8.300 nan 0.000 0.467 100 P HA 0.157 nan 4.420 nan 0.000 0.236 100 P C -1.131 176.058 177.300 -0.186 0.000 1.749 100 P CA 0.262 63.044 63.100 -0.530 0.000 0.994 100 P CB -0.333 30.855 31.700 -0.853 0.000 1.599 101 F N -2.029 117.893 119.950 -0.047 0.000 2.926 101 F HA 0.618 5.145 4.527 -0.000 0.000 0.321 101 F C -1.434 174.367 175.800 0.002 0.000 1.168 101 F CA -1.401 56.566 58.000 -0.055 0.000 0.890 101 F CB 0.152 39.100 39.000 -0.087 0.000 1.357 101 F HN -0.153 nan 8.300 nan 0.000 0.468 102 N N -1.457 117.410 118.700 0.278 0.000 3.157 102 N HA 0.368 5.108 4.740 -0.000 0.000 0.291 102 N C 0.244 175.840 175.510 0.144 0.000 1.515 102 N CA -0.265 52.887 53.050 0.169 0.000 0.807 102 N CB 0.782 39.335 38.487 0.110 0.000 1.672 102 N HN 0.807 nan 8.380 nan 0.000 0.592 103 S N -0.627 115.105 115.700 0.053 0.000 2.423 103 S HA -0.231 4.239 4.470 -0.000 0.000 0.238 103 S C 1.199 175.793 174.600 -0.010 0.000 1.028 103 S CA 1.347 59.547 58.200 -0.001 0.000 1.000 103 S CB -0.738 62.446 63.200 -0.025 0.000 0.797 103 S HN 0.597 nan 8.310 nan 0.000 0.487 104 M N 1.618 121.222 119.600 0.008 0.000 2.494 104 M HA 0.270 4.750 4.480 -0.000 0.000 0.232 104 M C -0.052 176.249 176.300 0.002 0.000 1.137 104 M CA -0.068 55.230 55.300 -0.004 0.000 1.012 104 M CB 0.285 32.885 32.600 -0.001 0.000 1.567 104 M HN 0.035 nan 8.290 nan 0.000 0.486 105 S N 1.584 117.292 115.700 0.013 0.000 2.448 105 S HA 0.195 4.665 4.470 -0.000 0.000 0.279 105 S C 0.459 175.011 174.600 -0.080 0.000 1.195 105 S CA -0.723 57.474 58.200 -0.006 0.000 1.051 105 S CB 0.420 63.654 63.200 0.058 0.000 0.948 105 S HN 0.494 nan 8.310 nan 0.000 0.493 106 S N 2.640 118.298 115.700 -0.070 0.000 2.555 106 S HA 0.443 4.913 4.470 -0.000 0.000 0.293 106 S C 1.192 175.709 174.600 -0.139 0.000 1.248 106 S CA -0.045 58.103 58.200 -0.087 0.000 1.096 106 S CB 0.150 63.315 63.200 -0.059 0.000 0.881 106 S HN 1.272 nan 8.310 nan 0.000 0.498 107 G N 1.078 109.778 108.800 -0.167 0.000 2.198 107 G HA2 0.008 3.967 3.960 -0.000 0.000 0.156 107 G HA3 0.008 3.967 3.960 -0.000 0.000 0.156 107 G C -0.132 174.584 174.900 -0.307 0.000 1.012 107 G CA -0.118 44.850 45.100 -0.219 0.000 0.692 107 G HN 2.008 nan 8.290 nan 0.000 0.492 108 V N -3.029 116.715 119.914 -0.283 0.000 3.114 108 V HA 0.963 5.083 4.120 -0.000 0.000 0.308 108 V C -0.751 175.232 176.094 -0.185 0.000 1.168 108 V CA -1.395 60.724 62.300 -0.303 0.000 1.015 108 V CB 2.021 33.585 31.823 -0.432 0.000 1.050 108 V HN 0.305 nan 8.190 nan 0.000 0.433 109 K N 1.216 121.515 120.400 -0.169 0.000 2.482 109 K HA 0.645 4.965 4.320 -0.000 0.000 0.257 109 K C -1.412 175.113 176.600 -0.126 0.000 0.969 109 K CA -1.044 55.170 56.287 -0.122 0.000 0.842 109 K CB 3.092 35.530 32.500 -0.102 0.000 1.359 109 K HN 0.941 nan 8.250 nan 0.000 0.441 110 K N -0.260 120.080 120.400 -0.100 0.000 2.258 110 K HA 0.796 5.116 4.320 -0.000 0.000 0.236 110 K C -0.236 176.314 176.600 -0.084 0.000 1.008 110 K CA -0.878 55.348 56.287 -0.103 0.000 0.869 110 K CB 1.464 33.914 32.500 -0.084 0.000 1.171 110 K HN 0.673 nan 8.250 nan 0.000 0.447 111 E N -0.421 119.729 120.200 -0.084 0.000 2.435 111 E HA 0.569 4.919 4.350 -0.000 0.000 0.272 111 E C -1.397 175.184 176.600 -0.032 0.000 1.031 111 E CA -0.560 55.807 56.400 -0.054 0.000 0.872 111 E CB 0.382 30.052 29.700 -0.050 0.000 1.588 111 E HN 0.661 nan 8.360 nan 0.000 0.460 112 F N -1.231 118.712 119.950 -0.012 0.000 2.403 112 F HA 0.925 5.452 4.527 -0.000 0.000 0.326 112 F C 1.138 176.985 175.800 0.079 0.000 1.099 112 F CA -0.666 57.327 58.000 -0.011 0.000 1.036 112 F CB 1.525 40.471 39.000 -0.091 0.000 1.336 112 F HN 1.532 nan 8.300 nan 0.000 0.497 113 G N -0.471 108.324 108.800 -0.009 0.000 1.853 113 G HA2 0.273 4.233 3.960 -0.000 0.000 0.225 113 G HA3 0.273 4.233 3.960 -0.000 0.000 0.225 113 G C -0.268 174.550 174.900 -0.137 0.000 1.960 113 G CA -0.204 44.900 45.100 0.007 0.000 0.909 113 G HN 1.102 nan 8.290 nan 0.000 0.599 114 H N 1.356 120.408 119.070 -0.031 0.000 2.550 114 H HA -0.142 4.414 4.556 -0.000 0.000 0.292 114 H C 2.081 177.349 175.328 -0.099 0.000 1.072 114 H CA 1.617 57.640 56.048 -0.043 0.000 1.217 114 H CB 0.485 30.221 29.762 -0.042 0.000 1.355 114 H HN 0.769 nan 8.280 nan 0.000 0.586 115 E N 0.640 120.746 120.200 -0.158 0.000 2.364 115 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 115 E C -0.077 176.340 176.600 -0.305 0.000 0.990 115 E CA -0.149 56.070 56.400 -0.302 0.000 0.886 115 E CB -0.013 29.367 29.700 -0.533 0.000 0.866 115 E HN 0.059 nan 8.360 nan 0.000 0.493 116 F N 2.105 122.051 119.950 -0.008 0.000 2.399 116 F HA 0.351 4.878 4.527 0.000 0.000 0.342 116 F C -0.185 175.642 175.800 0.046 0.000 1.106 116 F CA -0.568 57.439 58.000 0.011 0.000 1.196 116 F CB 0.959 39.959 39.000 -0.001 0.000 1.163 116 F HN -0.178 nan 8.300 nan 0.000 0.547 117 D N 2.496 123.114 120.400 0.363 0.000 2.358 117 D HA 0.261 4.901 4.640 -0.000 0.000 0.253 117 D C -1.314 175.086 176.300 0.166 0.000 1.288 117 D CA -0.371 53.756 54.000 0.211 0.000 0.950 117 D CB 1.096 42.111 40.800 0.357 0.000 1.197 117 D HN 0.249 nan 8.370 nan 0.000 0.550 118 L N 3.218 124.424 121.223 -0.028 0.000 2.380 118 L HA 0.429 4.769 4.340 -0.000 0.000 0.273 118 L C -1.524 175.170 176.870 -0.294 0.000 1.138 118 L CA 0.029 54.839 54.840 -0.051 0.000 0.832 118 L CB 0.108 42.138 42.059 -0.048 0.000 1.124 118 L HN 0.280 nan 8.230 nan 0.000 0.454 119 Y N 3.344 123.408 120.300 -0.392 0.000 2.363 119 Y HA 0.441 4.991 4.550 -0.000 0.000 0.325 119 Y C -0.242 175.614 175.900 -0.073 0.000 0.984 119 Y CA -0.740 57.107 58.100 -0.421 0.000 1.248 119 Y CB 1.045 38.711 38.460 -1.323 0.000 1.116 119 Y HN 0.586 nan 8.280 nan 0.000 0.470 120 E N 2.129 122.460 120.200 0.218 0.000 2.197 120 E HA 0.140 4.490 4.350 -0.000 0.000 0.281 120 E C -0.446 176.328 176.600 0.290 0.000 0.995 120 E CA -0.891 55.655 56.400 0.244 0.000 0.808 120 E CB 1.051 30.812 29.700 0.101 0.000 1.093 120 E HN 0.395 nan 8.360 nan 0.000 0.394 121 N N 2.966 121.841 118.700 0.290 0.000 2.452 121 N HA -0.061 4.679 4.740 -0.000 0.000 0.266 121 N C 0.562 176.064 175.510 -0.013 0.000 1.209 121 N CA 0.398 53.464 53.050 0.028 0.000 0.929 121 N CB 0.684 39.326 38.487 0.259 0.000 1.063 121 N HN 0.442 nan 8.380 nan 0.000 0.472 122 K N 2.208 122.512 120.400 -0.161 0.000 2.147 122 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 122 K C 0.446 176.931 176.600 -0.191 0.000 1.049 122 K CA 0.954 57.156 56.287 -0.142 0.000 0.936 122 K CB 0.165 32.578 32.500 -0.144 0.000 0.722 122 K HN 0.601 nan 8.250 nan 0.000 0.446 123 D N -0.119 120.090 120.400 -0.318 0.000 2.403 123 D HA -0.134 4.506 4.640 -0.000 0.000 0.227 123 D C 0.258 176.022 176.300 -0.893 0.000 0.995 123 D CA 1.134 54.793 54.000 -0.568 0.000 0.928 123 D CB 0.120 40.495 40.800 -0.708 0.000 0.887 123 D HN 0.315 nan 8.370 nan 0.000 0.529 124 Y N -0.598 119.689 120.300 -0.021 0.000 2.717 124 Y HA 0.338 4.888 4.550 -0.000 0.000 0.250 124 Y C 0.397 176.290 175.900 -0.011 0.000 1.149 124 Y CA -0.395 57.704 58.100 -0.000 0.000 1.211 124 Y CB 0.730 39.205 38.460 0.025 0.000 1.289 124 Y HN -0.176 nan 8.280 nan 0.000 0.552 125 I N 1.595 122.174 120.570 0.016 0.000 2.371 125 I HA 0.256 4.426 4.170 -0.000 0.000 0.282 125 I C 0.338 176.434 176.117 -0.036 0.000 1.031 125 I CA -0.869 60.418 61.300 -0.023 0.000 1.180 125 I CB 0.940 38.886 38.000 -0.090 0.000 1.336 125 I HN 0.034 nan 8.210 nan 0.000 0.467 126 R N 5.128 125.627 120.500 -0.001 0.000 2.489 126 R HA -0.166 4.174 4.340 -0.000 0.000 0.287 126 R C 0.503 176.834 176.300 0.051 0.000 0.902 126 R CA 0.610 56.723 56.100 0.022 0.000 1.136 126 R CB 0.329 30.653 30.300 0.039 0.000 0.872 126 R HN 0.753 nan 8.270 nan 0.000 0.421 127 N N 3.838 122.574 118.700 0.060 0.000 2.321 127 N HA 0.071 4.811 4.740 -0.000 0.000 0.242 127 N C -0.785 174.788 175.510 0.105 0.000 1.141 127 N CA -0.396 52.727 53.050 0.122 0.000 0.864 127 N CB -0.131 38.388 38.487 0.052 0.000 1.100 127 N HN 0.521 nan 8.380 nan 0.000 0.510 128 c N -0.681 117.972 118.600 0.088 0.000 2.994 128 c HA 0.868 5.438 4.570 -0.000 0.000 0.304 128 c C 0.164 174.278 174.090 0.039 0.000 1.273 128 c CA -1.659 54.684 56.329 0.023 0.000 1.537 128 c CB 0.473 42.987 42.510 0.007 0.000 2.001 128 c HN 0.358 nan 8.230 nan 0.000 0.471 129 I N -0.644 119.913 120.570 -0.022 0.000 2.648 129 I HA 0.759 4.929 4.170 -0.000 0.000 0.304 129 I C -0.842 175.274 176.117 -0.001 0.000 1.009 129 I CA -1.103 60.194 61.300 -0.005 0.000 1.114 129 I CB 1.502 39.459 38.000 -0.073 0.000 1.293 129 I HN 0.645 nan 8.210 nan 0.000 0.449 130 I N 4.896 125.474 120.570 0.014 0.000 2.328 130 I HA 0.568 4.738 4.170 -0.000 0.000 0.287 130 I C 1.007 177.128 176.117 0.007 0.000 1.012 130 I CA -0.139 61.167 61.300 0.010 0.000 1.195 130 I CB 0.695 38.705 38.000 0.016 0.000 1.350 130 I HN 1.115 nan 8.210 nan 0.000 0.464 131 G N 4.471 113.271 108.800 0.000 0.000 2.536 131 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.280 131 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.280 131 G C 1.045 175.944 174.900 -0.001 0.000 1.152 131 G CA 0.595 45.695 45.100 0.001 0.000 0.970 131 G HN 0.699 nan 8.290 nan 0.000 0.549 132 K N 0.001 120.405 120.400 0.007 0.000 2.211 132 K HA 0.448 4.768 4.320 -0.000 0.000 0.203 132 K C 3.026 179.634 176.600 0.013 0.000 1.050 132 K CA 2.068 58.361 56.287 0.011 0.000 0.945 132 K CB -0.823 31.689 32.500 0.020 0.000 0.732 132 K HN 2.805 nan 8.250 nan 0.000 0.451 133 G N 0.331 109.143 108.800 0.019 0.000 2.142 133 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.225 133 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.225 133 G C 0.970 175.909 174.900 0.065 0.000 1.015 133 G CA 0.488 45.610 45.100 0.036 0.000 0.716 133 G HN 0.581 nan 8.290 nan 0.000 0.508 134 R N 1.015 121.544 120.500 0.048 0.000 2.133 134 R HA -0.066 4.274 4.340 -0.000 0.000 0.247 134 R C 2.731 179.053 176.300 0.037 0.000 1.151 134 R CA 2.158 58.283 56.100 0.042 0.000 0.971 134 R CB -0.403 29.919 30.300 0.036 0.000 0.866 134 R HN 0.865 nan 8.270 nan 0.000 0.447 135 S N -0.921 114.807 115.700 0.046 0.000 2.557 135 S HA 0.061 4.531 4.470 -0.000 0.000 0.223 135 S C 0.064 174.685 174.600 0.036 0.000 0.969 135 S CA -0.801 57.414 58.200 0.025 0.000 0.927 135 S CB -0.233 62.976 63.200 0.014 0.000 0.806 135 S HN 0.304 nan 8.310 nan 0.000 0.489 136 Y N 3.395 123.666 120.300 -0.049 0.000 2.805 136 Y HA 0.159 4.709 4.550 -0.000 0.000 0.331 136 Y C 0.595 176.447 175.900 -0.080 0.000 1.241 136 Y CA 0.276 58.342 58.100 -0.058 0.000 1.546 136 Y CB 0.345 38.773 38.460 -0.054 0.000 1.248 136 Y HN 0.187 nan 8.280 nan 0.000 0.559 137 K N 5.108 125.057 120.400 -0.751 0.000 2.706 137 K HA 0.261 4.581 4.320 -0.000 0.000 0.203 137 K C 0.580 176.643 176.600 -0.896 0.000 1.102 137 K CA 0.083 55.964 56.287 -0.677 0.000 1.058 137 K CB 0.624 32.922 32.500 -0.336 0.000 0.779 137 K HN 0.850 nan 8.250 nan 0.000 0.483 138 G N 0.759 108.563 108.800 -1.659 0.000 2.570 138 G HA2 0.040 4.000 3.960 -0.000 0.000 0.276 138 G HA3 0.040 4.000 3.960 -0.000 0.000 0.276 138 G C 0.716 175.198 174.900 -0.698 0.000 1.346 138 G CA -0.021 44.547 45.100 -0.887 0.000 1.034 138 G HN 0.174 nan 8.290 nan 0.000 0.512 139 T N -2.904 111.442 114.554 -0.348 0.000 3.182 139 T HA 0.305 4.655 4.350 -0.000 0.000 0.277 139 T C 0.336 175.109 174.700 0.120 0.000 1.013 139 T CA -0.381 61.491 62.100 -0.379 0.000 0.900 139 T CB 0.046 68.750 68.868 -0.273 0.000 1.098 139 T HN 0.226 nan 8.240 nan 0.000 0.543 140 V N 3.574 123.613 119.914 0.209 0.000 2.540 140 V HA 0.291 4.411 4.120 -0.000 0.000 0.297 140 V C 1.030 177.272 176.094 0.246 0.000 1.024 140 V CA 0.603 63.029 62.300 0.209 0.000 1.105 140 V CB 0.729 32.653 31.823 0.168 0.000 0.938 140 V HN 0.790 nan 8.190 nan 0.000 0.482 141 S N 4.172 119.980 115.700 0.179 0.000 2.902 141 S HA 0.514 4.984 4.470 -0.000 0.000 0.250 141 S C -0.598 174.034 174.600 0.053 0.000 1.046 141 S CA -0.416 57.862 58.200 0.130 0.000 1.069 141 S CB -0.064 63.208 63.200 0.120 0.000 0.967 141 S HN 0.376 nan 8.310 nan 0.000 0.530 142 I N 2.368 122.966 120.570 0.048 0.000 2.647 142 I HA 0.474 4.644 4.170 -0.000 0.000 0.295 142 I C 0.471 176.597 176.117 0.016 0.000 1.078 142 I CA -0.172 61.142 61.300 0.024 0.000 1.048 142 I CB 2.370 40.385 38.000 0.025 0.000 1.239 142 I HN 0.365 nan 8.210 nan 0.000 0.421 143 T N 0.995 115.555 114.554 0.009 0.000 2.816 143 T HA 0.244 4.594 4.350 -0.000 0.000 0.282 143 T C 1.125 175.830 174.700 0.008 0.000 0.993 143 T CA -0.494 61.613 62.100 0.011 0.000 0.994 143 T CB 0.761 69.636 68.868 0.012 0.000 1.025 143 T HN 0.660 nan 8.240 nan 0.000 0.529 144 K N 0.204 120.608 120.400 0.008 0.000 2.113 144 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 144 K C 2.008 178.607 176.600 -0.001 0.000 1.047 144 K CA 1.504 57.791 56.287 0.001 0.000 0.928 144 K CB -0.444 32.057 32.500 0.001 0.000 0.716 144 K HN 0.560 nan 8.250 nan 0.000 0.446 145 S N -0.720 114.980 115.700 -0.001 0.000 2.603 145 S HA 0.112 4.582 4.470 -0.000 0.000 0.220 145 S C 0.844 175.444 174.600 0.000 0.000 0.967 145 S CA 0.573 58.771 58.200 -0.003 0.000 0.920 145 S CB 0.571 63.766 63.200 -0.008 0.000 0.773 145 S HN 0.653 nan 8.310 nan 0.000 0.529 146 G N 1.635 110.437 108.800 0.003 0.000 2.136 146 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 146 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 146 G C 0.006 174.910 174.900 0.007 0.000 0.989 146 G CA -0.167 44.936 45.100 0.006 0.000 0.682 146 G HN 0.523 nan 8.290 nan 0.000 0.522 147 I N 0.500 121.074 120.570 0.007 0.000 2.428 147 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 147 I C 0.937 177.058 176.117 0.007 0.000 1.019 147 I CA -0.643 60.663 61.300 0.010 0.000 1.351 147 I CB 1.282 39.290 38.000 0.013 0.000 1.412 147 I HN 0.050 nan 8.210 nan 0.000 0.513 148 K N 5.340 125.745 120.400 0.007 0.000 2.412 148 K HA 0.191 4.511 4.320 -0.000 0.000 0.281 148 K C -0.597 175.994 176.600 -0.015 0.000 1.027 148 K CA -0.498 55.789 56.287 -0.000 0.000 0.989 148 K CB 0.553 33.054 32.500 0.001 0.000 0.935 148 K HN 0.674 nan 8.250 nan 0.000 0.475 149 c N 3.131 121.707 118.600 -0.040 0.000 2.700 149 c HA 0.052 4.622 4.570 -0.000 0.000 0.397 149 c C 0.565 174.591 174.090 -0.107 0.000 1.301 149 c CA -0.379 55.891 56.329 -0.098 0.000 2.219 149 c CB 0.420 42.835 42.510 -0.159 0.000 2.699 149 c HN 0.788 nan 8.230 nan 0.000 0.669 150 Q N 2.046 121.764 119.800 -0.136 0.000 2.235 150 Q HA 0.341 4.681 4.340 -0.000 0.000 0.250 150 Q C -2.505 173.356 176.000 -0.231 0.000 0.909 150 Q CA -1.281 54.463 55.803 -0.098 0.000 0.910 150 Q CB 1.092 29.847 28.738 0.028 0.000 1.223 150 Q HN 0.432 nan 8.270 nan 0.000 0.432 151 P HA -0.046 nan 4.420 nan 0.000 0.268 151 P C -0.634 176.643 177.300 -0.039 0.000 1.205 151 P CA 0.125 63.164 63.100 -0.103 0.000 0.771 151 P CB 0.308 32.001 31.700 -0.013 0.000 0.858 152 W N 1.380 122.726 121.300 0.077 0.000 2.402 152 W HA -0.131 4.529 4.660 -0.000 0.000 0.286 152 W C 2.388 179.083 176.519 0.294 0.000 1.221 152 W CA 1.584 59.042 57.345 0.189 0.000 1.257 152 W CB -1.106 28.422 29.460 0.114 0.000 1.120 152 W HN 0.342 nan 8.180 nan 0.000 0.551 153 S N -1.027 114.890 115.700 0.363 0.000 2.481 153 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 153 S C 1.111 175.807 174.600 0.161 0.000 0.996 153 S CA 0.524 58.864 58.200 0.233 0.000 0.942 153 S CB -0.413 62.877 63.200 0.150 0.000 0.768 153 S HN 0.014 nan 8.310 nan 0.000 0.520 154 S N 0.178 115.979 115.700 0.169 0.000 2.610 154 S HA 0.520 4.990 4.470 -0.000 0.000 0.273 154 S C 0.592 175.247 174.600 0.091 0.000 1.274 154 S CA -0.735 57.522 58.200 0.095 0.000 1.023 154 S CB 0.663 63.899 63.200 0.061 0.000 0.962 154 S HN 0.321 nan 8.310 nan 0.000 0.523 155 M N 3.665 123.268 119.600 0.004 0.000 2.356 155 M HA 0.346 4.826 4.480 -0.000 0.000 0.262 155 M C -0.147 176.138 176.300 -0.026 0.000 1.097 155 M CA 0.239 55.510 55.300 -0.049 0.000 0.991 155 M CB -0.750 31.799 32.600 -0.086 0.000 1.450 155 M HN 0.664 nan 8.290 nan 0.000 0.495 156 I N -2.324 118.233 120.570 -0.021 0.000 2.730 156 I HA 0.461 4.631 4.170 -0.000 0.000 0.298 156 I C -2.063 174.006 176.117 -0.079 0.000 1.089 156 I CA -1.905 59.354 61.300 -0.068 0.000 1.041 156 I CB 2.610 40.575 38.000 -0.060 0.000 1.235 156 I HN -0.243 nan 8.210 nan 0.000 0.423 157 P HA -0.020 nan 4.420 nan 0.000 0.237 157 P C -0.231 176.766 177.300 -0.505 0.000 1.178 157 P CA 1.033 63.916 63.100 -0.362 0.000 0.766 157 P CB 0.070 31.487 31.700 -0.472 0.000 0.876 158 H N 0.174 119.245 119.070 0.000 0.000 2.505 158 H HA 0.352 4.908 4.556 -0.000 0.000 0.338 158 H C -0.307 174.983 175.328 -0.064 0.000 1.057 158 H CA -0.639 55.391 56.048 -0.029 0.000 1.202 158 H CB 1.858 31.602 29.762 -0.031 0.000 1.466 158 H HN 0.086 nan 8.280 nan 0.000 0.499 159 E N 2.646 122.873 120.200 0.046 0.000 2.313 159 E HA 0.257 4.607 4.350 -0.000 0.000 0.276 159 E C -0.695 175.889 176.600 -0.027 0.000 1.031 159 E CA -0.305 56.076 56.400 -0.032 0.000 0.857 159 E CB 0.635 30.326 29.700 -0.015 0.000 1.040 159 E HN 0.806 nan 8.360 nan 0.000 0.408 160 H N -0.526 118.485 119.070 -0.099 0.000 2.948 160 H HA 0.284 4.840 4.556 0.000 0.000 0.315 160 H C -0.294 175.094 175.328 0.100 0.000 1.360 160 H CA -0.303 55.725 56.048 -0.034 0.000 1.125 160 H CB 0.825 30.392 29.762 -0.325 0.000 1.844 160 H HN 0.269 nan 8.280 nan 0.000 0.529 161 S N -0.409 115.457 115.700 0.277 0.000 2.535 161 S HA 0.127 4.597 4.470 -0.000 0.000 0.214 161 S C -0.035 174.737 174.600 0.286 0.000 0.980 161 S CA -0.410 57.869 58.200 0.132 0.000 0.907 161 S CB -0.394 62.798 63.200 -0.013 0.000 0.790 161 S HN 0.393 nan 8.310 nan 0.000 0.510 162 F N 2.875 123.340 119.950 0.859 0.000 2.705 162 F HA 0.434 4.961 4.527 0.000 0.000 0.355 162 F C 0.436 176.659 175.800 0.705 0.000 1.172 162 F CA -0.546 57.922 58.000 0.779 0.000 1.332 162 F CB -0.488 38.955 39.000 0.738 0.000 1.621 162 F HN 0.103 nan 8.300 nan 0.000 0.605 163 L N 1.456 123.028 121.223 0.582 0.000 2.456 163 L HA 0.202 4.542 4.340 -0.000 0.000 0.257 163 L C -1.058 176.010 176.870 0.330 0.000 1.162 163 L CA -1.773 53.316 54.840 0.415 0.000 0.808 163 L CB 0.701 42.885 42.059 0.209 0.000 1.136 163 L HN 0.020 nan 8.230 nan 0.000 0.466 164 P HA -0.123 nan 4.420 nan 0.000 0.216 164 P C 1.347 178.724 177.300 0.128 0.000 1.150 164 P CA 1.124 64.307 63.100 0.138 0.000 0.837 164 P CB 0.239 32.000 31.700 0.101 0.000 0.786 165 S N -0.995 114.771 115.700 0.109 0.000 2.419 165 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 165 S C 1.771 176.391 174.600 0.033 0.000 1.019 165 S CA 1.401 59.638 58.200 0.061 0.000 0.982 165 S CB -0.910 62.318 63.200 0.046 0.000 0.789 165 S HN 0.157 nan 8.310 nan 0.000 0.490 166 S N -0.193 115.550 115.700 0.071 0.000 2.593 166 S HA 0.232 4.702 4.470 -0.000 0.000 0.217 166 S C -0.104 174.307 174.600 -0.315 0.000 0.966 166 S CA -0.011 58.137 58.200 -0.088 0.000 0.914 166 S CB -0.058 63.127 63.200 -0.025 0.000 0.776 166 S HN 0.619 nan 8.310 nan 0.000 0.523 167 Y N 0.340 120.656 120.300 0.026 0.000 2.898 167 Y HA 0.282 4.832 4.550 0.000 0.000 0.249 167 Y C 0.707 176.599 175.900 -0.014 0.000 1.108 167 Y CA -0.875 57.234 58.100 0.014 0.000 1.184 167 Y CB -0.350 38.130 38.460 0.033 0.000 1.245 167 Y HN 0.079 nan 8.280 nan 0.000 0.611 168 R N 1.107 121.658 120.500 0.084 0.000 2.489 168 R HA 0.277 4.616 4.340 -0.000 0.000 0.287 168 R C 1.438 177.759 176.300 0.036 0.000 0.902 168 R CA 1.403 57.528 56.100 0.042 0.000 1.136 168 R CB -1.347 28.962 30.300 0.015 0.000 0.872 168 R HN 1.211 nan 8.270 nan 0.000 0.421 169 G N -0.277 108.530 108.800 0.013 0.000 2.308 169 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.221 169 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.221 169 G C 1.288 176.179 174.900 -0.015 0.000 1.032 169 G CA 0.857 45.957 45.100 -0.000 0.000 0.623 169 G HN 1.846 nan 8.290 nan 0.000 0.506 170 K N 0.892 121.289 120.400 -0.007 0.000 2.546 170 K HA 0.485 4.805 4.320 -0.000 0.000 0.198 170 K C 0.891 177.406 176.600 -0.142 0.000 1.028 170 K CA 1.377 57.626 56.287 -0.063 0.000 1.150 170 K CB -0.814 31.655 32.500 -0.052 0.000 0.876 170 K HN 1.342 nan 8.250 nan 0.000 0.508 171 D N -0.018 120.322 120.400 -0.101 0.000 2.916 171 D HA -0.191 4.449 4.640 -0.000 0.000 0.211 171 D C -0.395 175.807 176.300 -0.163 0.000 1.260 171 D CA 0.449 54.388 54.000 -0.101 0.000 0.711 171 D CB -1.561 39.182 40.800 -0.096 0.000 0.915 171 D HN 0.535 nan 8.370 nan 0.000 0.391 172 L N 0.744 121.822 121.223 -0.241 0.000 2.536 172 L HA 0.370 4.710 4.340 -0.000 0.000 0.242 172 L C 1.435 178.209 176.870 -0.161 0.000 1.280 172 L CA -0.114 54.419 54.840 -0.512 0.000 1.221 172 L CB -0.388 41.256 42.059 -0.692 0.000 1.449 172 L HN 0.432 nan 8.230 nan 0.000 0.405 173 Q N 0.316 120.137 119.800 0.035 0.000 2.180 173 Q HA 0.407 4.747 4.340 -0.000 0.000 0.241 173 Q C 0.870 176.888 176.000 0.031 0.000 0.970 173 Q CA -0.521 55.348 55.803 0.110 0.000 0.919 173 Q CB 0.815 29.666 28.738 0.188 0.000 1.222 173 Q HN 0.490 nan 8.270 nan 0.000 0.482 174 E N 0.614 120.744 120.200 -0.116 0.000 3.538 174 E HA -0.263 4.087 4.350 -0.000 0.000 0.425 174 E C 0.092 176.583 176.600 -0.183 0.000 1.612 174 E CA 2.066 58.285 56.400 -0.301 0.000 1.581 174 E CB -0.669 28.536 29.700 -0.825 0.000 1.518 174 E HN 1.155 nan 8.360 nan 0.000 0.424 175 N N 0.244 118.704 118.700 -0.401 0.000 2.536 175 N HA 0.051 4.791 4.740 -0.000 0.000 0.286 175 N C -1.023 174.423 175.510 -0.106 0.000 1.577 175 N CA -0.183 52.720 53.050 -0.245 0.000 0.883 175 N CB -0.334 38.017 38.487 -0.226 0.000 1.390 175 N HN 0.085 nan 8.380 nan 0.000 0.491 176 Y N 0.562 120.996 120.300 0.223 0.000 2.397 176 Y HA 0.213 4.763 4.550 0.000 0.000 0.335 176 Y C 1.364 177.413 175.900 0.248 0.000 1.213 176 Y CA -1.124 57.086 58.100 0.183 0.000 1.391 176 Y CB 0.473 38.999 38.460 0.109 0.000 1.293 176 Y HN 0.101 nan 8.280 nan 0.000 0.557 177 c N 5.373 124.178 118.600 0.342 0.000 2.653 177 c HA 0.420 4.990 4.570 -0.000 0.000 0.421 177 c C 0.547 174.759 174.090 0.204 0.000 1.334 177 c CA -0.535 55.905 56.329 0.185 0.000 1.885 177 c CB -0.968 41.617 42.510 0.126 0.000 2.645 177 c HN 0.652 nan 8.230 nan 0.000 0.601 178 R N 2.219 122.691 120.500 -0.047 0.000 2.781 178 R HA 0.384 4.724 4.340 -0.000 0.000 0.269 178 R C -0.997 175.082 176.300 -0.368 0.000 1.025 178 R CA -0.674 55.321 56.100 -0.175 0.000 0.914 178 R CB 1.261 31.325 30.300 -0.393 0.000 1.236 178 R HN 0.631 nan 8.270 nan 0.000 0.465 179 N N 2.117 120.713 118.700 -0.172 0.000 2.765 179 N HA 0.170 4.910 4.740 -0.000 0.000 0.277 179 N C -1.854 173.636 175.510 -0.034 0.000 1.750 179 N CA -1.664 51.390 53.050 0.006 0.000 0.827 179 N CB 0.790 39.328 38.487 0.086 0.000 1.200 179 N HN 0.210 nan 8.380 nan 0.000 0.494 180 P HA -0.143 nan 4.420 nan 0.000 0.217 180 P C 0.299 177.613 177.300 0.022 0.000 1.148 180 P CA 1.145 64.123 63.100 -0.204 0.000 0.828 180 P CB 0.428 31.782 31.700 -0.577 0.000 0.783 181 R N -0.858 119.714 120.500 0.120 0.000 2.507 181 R HA 0.302 4.642 4.340 -0.000 0.000 0.298 181 R C 1.196 177.567 176.300 0.118 0.000 0.999 181 R CA 0.336 56.546 56.100 0.184 0.000 1.082 181 R CB -0.336 30.111 30.300 0.245 0.000 1.246 181 R HN 0.103 nan 8.270 nan 0.000 0.553 182 G N 2.320 111.174 108.800 0.090 0.000 2.439 182 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.305 182 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.305 182 G C -0.048 174.885 174.900 0.054 0.000 0.966 182 G CA 0.700 45.840 45.100 0.066 0.000 0.890 182 G HN 0.469 nan 8.290 nan 0.000 0.513 183 E N -0.306 119.926 120.200 0.053 0.000 2.421 183 E HA 0.374 4.724 4.350 -0.000 0.000 0.253 183 E C 0.440 177.041 176.600 0.002 0.000 1.277 183 E CA -0.360 56.048 56.400 0.013 0.000 0.968 183 E CB 0.670 30.347 29.700 -0.037 0.000 1.040 183 E HN 0.563 nan 8.360 nan 0.000 0.512 184 E N -0.798 119.391 120.200 -0.018 0.000 2.331 184 E HA 0.331 4.681 4.350 -0.000 0.000 0.272 184 E C 0.395 176.976 176.600 -0.032 0.000 1.036 184 E CA 0.407 56.797 56.400 -0.016 0.000 0.864 184 E CB 1.075 30.765 29.700 -0.017 0.000 1.035 184 E HN 0.720 nan 8.360 nan 0.000 0.408 185 G N 1.743 110.533 108.800 -0.015 0.000 2.336 185 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.194 185 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.194 185 G C 0.605 175.516 174.900 0.018 0.000 0.999 185 G CA -0.159 44.932 45.100 -0.014 0.000 0.669 185 G HN 1.156 nan 8.290 nan 0.000 0.482 186 G N 0.181 108.999 108.800 0.031 0.000 2.750 186 G HA2 0.106 4.066 3.960 -0.000 0.000 0.228 186 G HA3 0.106 4.066 3.960 -0.000 0.000 0.228 186 G C -1.936 173.031 174.900 0.112 0.000 1.367 186 G CA 0.116 45.239 45.100 0.039 0.000 0.871 186 G HN 0.876 nan 8.290 nan 0.000 0.560 187 P HA 0.257 nan 4.420 nan 0.000 0.266 187 P C 0.249 177.627 177.300 0.129 0.000 1.186 187 P CA 1.135 64.256 63.100 0.034 0.000 0.767 187 P CB 0.221 31.867 31.700 -0.090 0.000 0.820 188 W N 1.257 122.520 121.300 -0.061 0.000 2.940 188 W HA 0.636 5.296 4.660 -0.000 0.000 0.394 188 W C -1.624 174.832 176.519 -0.105 0.000 1.155 188 W CA -0.891 56.389 57.345 -0.107 0.000 1.165 188 W CB 0.361 29.701 29.460 -0.200 0.000 1.492 188 W HN 0.705 nan 8.180 nan 0.000 0.593 189 c N -0.945 117.565 118.600 -0.149 0.000 3.275 189 c HA 0.657 5.227 4.570 -0.000 0.000 0.345 189 c C -1.089 172.743 174.090 -0.430 0.000 1.257 189 c CA -0.983 54.938 56.329 -0.681 0.000 1.203 189 c CB 0.531 42.743 42.510 -0.498 0.000 1.492 189 c HN 0.516 nan 8.230 nan 0.000 0.484 190 F N 2.446 122.129 119.950 -0.446 0.000 2.443 190 F HA 0.518 5.045 4.527 0.000 0.000 0.353 190 F C 1.560 177.284 175.800 -0.127 0.000 1.101 190 F CA 0.843 58.745 58.000 -0.163 0.000 1.226 190 F CB 1.204 40.080 39.000 -0.206 0.000 1.140 190 F HN 0.885 nan 8.300 nan 0.000 0.557 191 T N -1.112 113.523 114.554 0.134 0.000 2.913 191 T HA 0.242 4.592 4.350 -0.000 0.000 0.287 191 T C 1.015 175.836 174.700 0.202 0.000 1.008 191 T CA -0.288 61.877 62.100 0.108 0.000 1.067 191 T CB 1.196 70.106 68.868 0.071 0.000 0.996 191 T HN 0.625 nan 8.240 nan 0.000 0.513 192 S N 1.469 117.229 115.700 0.100 0.000 2.607 192 S HA 0.024 4.494 4.470 -0.000 0.000 0.224 192 S C 0.758 175.400 174.600 0.071 0.000 0.969 192 S CA -0.440 57.801 58.200 0.069 0.000 0.927 192 S CB -0.540 62.672 63.200 0.021 0.000 0.772 192 S HN 0.785 nan 8.310 nan 0.000 0.533 193 N N 2.624 121.398 118.700 0.122 0.000 2.420 193 N HA 0.282 5.022 4.740 -0.000 0.000 0.249 193 N C -2.218 173.406 175.510 0.189 0.000 1.033 193 N CA -2.039 51.073 53.050 0.104 0.000 0.944 193 N CB 1.574 40.107 38.487 0.076 0.000 1.113 193 N HN -0.058 nan 8.380 nan 0.000 0.502 194 P HA -0.135 nan 4.420 nan 0.000 0.216 194 P C 0.678 178.084 177.300 0.176 0.000 1.153 194 P CA 1.222 64.334 63.100 0.019 0.000 0.858 194 P CB 0.411 32.089 31.700 -0.037 0.000 0.789 195 E N -0.936 119.329 120.200 0.109 0.000 2.409 195 E HA -0.020 4.330 4.350 -0.000 0.000 0.198 195 E C 0.223 176.866 176.600 0.073 0.000 1.024 195 E CA 0.670 57.119 56.400 0.082 0.000 0.861 195 E CB -0.125 29.597 29.700 0.037 0.000 0.788 195 E HN 0.154 nan 8.360 nan 0.000 0.521 196 V N 1.748 121.723 119.914 0.101 0.000 2.305 196 V HA 0.252 4.372 4.120 -0.000 0.000 0.275 196 V C 1.177 177.191 176.094 -0.132 0.000 1.020 196 V CA -0.617 61.672 62.300 -0.018 0.000 0.811 196 V CB 1.576 33.384 31.823 -0.025 0.000 1.031 196 V HN -0.020 nan 8.190 nan 0.000 0.439 197 R N 3.684 123.980 120.500 -0.340 0.000 2.103 197 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 197 R C 0.512 176.648 176.300 -0.273 0.000 1.132 197 R CA 2.286 57.929 56.100 -0.762 0.000 0.925 197 R CB 0.062 30.216 30.300 -0.243 0.000 0.842 197 R HN 0.776 nan 8.270 nan 0.000 0.430 198 Y N -2.375 117.846 120.300 -0.132 0.000 2.669 198 Y HA 0.664 5.214 4.550 -0.000 0.000 0.335 198 Y C -1.230 174.620 175.900 -0.084 0.000 1.116 198 Y CA -1.339 56.694 58.100 -0.111 0.000 1.081 198 Y CB 1.442 39.766 38.460 -0.228 0.000 1.297 198 Y HN 0.151 nan 8.280 nan 0.000 0.484 199 E N 0.903 121.272 120.200 0.282 0.000 2.388 199 E HA 0.480 4.830 4.350 -0.000 0.000 0.282 199 E C -1.649 175.084 176.600 0.223 0.000 1.026 199 E CA -1.062 55.444 56.400 0.177 0.000 0.820 199 E CB 2.477 32.192 29.700 0.026 0.000 1.226 199 E HN 0.921 nan 8.360 nan 0.000 0.432 200 V N -0.215 119.801 119.914 0.169 0.000 3.133 200 V HA 0.509 4.629 4.120 -0.000 0.000 0.305 200 V C 0.132 176.273 176.094 0.078 0.000 1.084 200 V CA -0.537 61.853 62.300 0.149 0.000 1.089 200 V CB 0.652 32.528 31.823 0.088 0.000 1.073 200 V HN 0.724 nan 8.190 nan 0.000 0.477 201 c N 1.881 120.511 118.600 0.049 0.000 2.397 201 c HA 0.467 5.037 4.570 -0.000 0.000 0.343 201 c C 0.291 174.364 174.090 -0.029 0.000 1.188 201 c CA -0.264 56.066 56.329 0.003 0.000 1.992 201 c CB 0.841 43.343 42.510 -0.014 0.000 2.358 201 c HN 0.965 nan 8.230 nan 0.000 0.518 202 D N 2.083 122.464 120.400 -0.032 0.000 2.517 202 D HA 0.341 4.981 4.640 -0.000 0.000 0.220 202 D C -0.466 175.789 176.300 -0.075 0.000 1.158 202 D CA 0.270 54.244 54.000 -0.043 0.000 0.992 202 D CB -0.168 40.617 40.800 -0.025 0.000 1.058 202 D HN 0.396 nan 8.370 nan 0.000 0.516 203 I N 4.893 125.392 120.570 -0.120 0.000 2.382 203 I HA 0.229 4.399 4.170 -0.000 0.000 0.285 203 I C -1.815 174.216 176.117 -0.143 0.000 1.007 203 I CA -2.025 59.164 61.300 -0.184 0.000 1.142 203 I CB 1.845 39.608 38.000 -0.395 0.000 1.289 203 I HN 0.104 nan 8.210 nan 0.000 0.453 204 P HA -0.050 nan 4.420 nan 0.000 0.264 204 P C -0.866 176.398 177.300 -0.060 0.000 1.179 204 P CA -0.057 63.004 63.100 -0.064 0.000 0.763 204 P CB 0.674 32.348 31.700 -0.044 0.000 0.806 205 Q N 1.396 121.172 119.800 -0.041 0.000 2.293 205 Q HA 0.083 4.423 4.340 -0.000 0.000 0.251 205 Q C 1.205 177.195 176.000 -0.017 0.000 0.930 205 Q CA -0.116 55.670 55.803 -0.029 0.000 0.893 205 Q CB 1.013 29.737 28.738 -0.022 0.000 1.215 205 Q HN 0.539 nan 8.270 nan 0.000 0.425 206 c N 0.812 119.407 118.600 -0.008 0.000 2.419 206 c HA -0.082 4.488 4.570 -0.000 0.000 0.281 206 c C 1.465 175.554 174.090 -0.002 0.000 1.336 206 c CA 0.815 57.144 56.329 -0.001 0.000 1.770 206 c CB -0.676 41.839 42.510 0.008 0.000 1.929 206 c HN 0.739 nan 8.230 nan 0.000 0.509 207 S N 0.914 116.612 115.700 -0.003 0.000 3.170 207 S HA 0.472 4.942 4.470 -0.000 0.000 0.257 207 S C -0.502 174.095 174.600 -0.005 0.000 1.284 207 S CA -0.124 58.075 58.200 -0.003 0.000 0.973 207 S CB 0.034 63.233 63.200 -0.002 0.000 1.330 207 S HN 0.530 nan 8.310 nan 0.000 0.493 208 E N 0.000 120.197 120.200 -0.006 0.000 2.725 208 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 208 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 208 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440