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_F 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 SEV 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 0.000 175.383 175.510 -0.211 0.000 1.280 37 N CA 0.000 52.958 53.050 -0.154 0.000 0.885 37 N CB 0.000 38.441 38.487 -0.077 0.000 1.341 38 T N -1.185 113.289 114.554 -0.133 0.000 2.975 38 T HA 0.253 4.603 4.350 -0.000 0.000 0.257 38 T C 1.946 176.767 174.700 0.202 0.000 1.003 38 T CA 0.335 62.443 62.100 0.014 0.000 0.932 38 T CB -0.370 68.577 68.868 0.132 0.000 1.087 38 T HN 0.223 nan 8.240 nan 0.000 0.512 39 I N 0.189 120.823 120.570 0.108 0.000 2.502 39 I HA -0.204 3.966 4.170 -0.000 0.000 0.258 39 I C 2.155 178.607 176.117 0.557 0.000 1.172 39 I CA 1.477 62.971 61.300 0.323 0.000 1.430 39 I CB -1.139 36.985 38.000 0.207 0.000 1.086 39 I HN 0.321 nan 8.210 nan 0.000 0.440 40 H N 1.221 120.483 119.070 0.319 0.000 2.495 40 H HA 0.015 4.571 4.556 -0.000 0.000 0.287 40 H C 1.468 176.942 175.328 0.243 0.000 1.033 40 H CA 0.724 56.921 56.048 0.248 0.000 1.307 40 H CB -0.017 29.840 29.762 0.158 0.000 1.401 40 H HN 0.493 nan 8.280 nan 0.000 0.555 41 E N 0.488 120.888 120.200 0.334 0.000 2.511 41 E HA 0.017 4.367 4.350 -0.000 0.000 0.196 41 E C -0.697 175.890 176.600 -0.022 0.000 1.066 41 E CA 0.074 56.536 56.400 0.104 0.000 0.871 41 E CB 0.257 29.937 29.700 -0.034 0.000 0.863 41 E HN 0.283 nan 8.360 nan 0.000 0.520 42 F N 0.871 120.950 119.950 0.215 0.000 2.450 42 F HA 0.267 4.794 4.527 -0.000 0.000 0.332 42 F C 0.501 176.385 175.800 0.140 0.000 1.093 42 F CA -1.153 56.970 58.000 0.205 0.000 1.003 42 F CB 1.165 40.359 39.000 0.324 0.000 1.151 42 F HN -0.349 nan 8.300 nan 0.000 0.474 43 K N 3.990 124.526 120.400 0.227 0.000 2.250 43 K HA 0.176 4.495 4.320 -0.000 0.000 0.285 43 K C -0.362 176.263 176.600 0.041 0.000 1.097 43 K CA -0.436 55.918 56.287 0.111 0.000 0.913 43 K CB 0.376 32.871 32.500 -0.008 0.000 1.179 43 K HN 0.642 nan 8.250 nan 0.000 0.462 44 K N 2.069 122.455 120.400 -0.024 0.000 2.270 44 K HA 0.101 4.421 4.320 -0.000 0.000 0.276 44 K C -0.956 175.552 176.600 -0.153 0.000 1.023 44 K CA -0.137 55.979 56.287 -0.284 0.000 0.955 44 K CB 0.927 33.188 32.500 -0.398 0.000 0.975 44 K HN 0.388 nan 8.250 nan 0.000 0.471 45 S N 2.528 118.101 115.700 -0.211 0.000 2.539 45 S HA 0.338 4.808 4.470 -0.000 0.000 0.235 45 S C -0.867 173.666 174.600 -0.113 0.000 1.326 45 S CA -0.739 57.404 58.200 -0.094 0.000 1.183 45 S CB 1.231 64.401 63.200 -0.050 0.000 1.073 45 S HN 0.792 nan 8.310 nan 0.000 0.480 46 A N 2.441 125.208 122.820 -0.089 0.000 2.555 46 A HA 0.478 4.798 4.320 -0.000 0.000 0.233 46 A C 1.199 178.731 177.584 -0.087 0.000 1.060 46 A CA 0.664 52.657 52.037 -0.074 0.000 0.759 46 A CB -0.625 18.357 19.000 -0.031 0.000 0.995 46 A HN 1.779 nan 8.150 nan 0.000 0.506 47 K N 0.595 120.913 120.400 -0.135 0.000 3.156 47 K HA -0.066 4.254 4.320 -0.000 0.000 0.266 47 K C 0.225 176.624 176.600 -0.335 0.000 0.966 47 K CA 1.995 58.080 56.287 -0.337 0.000 0.719 47 K CB -2.738 29.397 32.500 -0.609 0.000 1.333 47 K HN 1.658 nan 8.250 nan 0.000 0.468 48 T N -1.001 113.482 114.554 -0.118 0.000 2.883 48 T HA 0.889 5.239 4.350 -0.000 0.000 0.296 48 T C -0.129 174.544 174.700 -0.046 0.000 1.117 48 T CA 0.091 62.151 62.100 -0.068 0.000 1.006 48 T CB 2.231 71.081 68.868 -0.031 0.000 1.191 48 T HN 1.093 nan 8.240 nan 0.000 0.508 49 T N 0.597 115.100 114.554 -0.085 0.000 2.775 49 T HA 0.545 4.895 4.350 -0.000 0.000 0.320 49 T C -2.163 172.472 174.700 -0.108 0.000 1.597 49 T CA -0.590 61.427 62.100 -0.138 0.000 1.022 49 T CB 0.815 69.378 68.868 -0.509 0.000 1.485 49 T HN 0.277 nan 8.240 nan 0.000 0.494 50 L N 2.661 123.824 121.223 -0.101 0.000 2.322 50 L HA 0.691 5.031 4.340 -0.000 0.000 0.279 50 L C -0.383 176.345 176.870 -0.237 0.000 1.036 50 L CA -0.480 54.253 54.840 -0.179 0.000 0.807 50 L CB 1.183 43.076 42.059 -0.276 0.000 1.226 50 L HN 0.559 nan 8.230 nan 0.000 0.433 51 I N 2.508 122.959 120.570 -0.199 0.000 2.354 51 I HA 0.353 4.523 4.170 -0.000 0.000 0.286 51 I C 0.607 176.581 176.117 -0.237 0.000 1.007 51 I CA -0.305 60.886 61.300 -0.182 0.000 1.167 51 I CB 1.246 39.168 38.000 -0.130 0.000 1.320 51 I HN 0.629 nan 8.210 nan 0.000 0.458 52 K N 6.667 126.924 120.400 -0.239 0.000 2.307 52 K HA 0.636 4.956 4.320 -0.000 0.000 0.240 52 K C 0.279 176.750 176.600 -0.214 0.000 1.214 52 K CA 0.239 56.340 56.287 -0.310 0.000 1.149 52 K CB -0.739 31.634 32.500 -0.211 0.000 1.668 52 K HN 0.678 nan 8.250 nan 0.000 0.314 53 I N 0.527 120.973 120.570 -0.206 0.000 2.270 53 I HA 0.547 4.717 4.170 -0.000 0.000 0.294 53 I C 0.498 176.530 176.117 -0.141 0.000 1.164 53 I CA 0.341 61.556 61.300 -0.142 0.000 1.680 53 I CB -1.218 36.711 38.000 -0.119 0.000 1.494 53 I HN 0.893 nan 8.210 nan 0.000 0.767 54 D N 4.037 124.357 120.400 -0.133 0.000 3.140 54 D HA 0.401 5.041 4.640 -0.000 0.000 0.161 54 D C -2.570 173.674 176.300 -0.093 0.000 1.157 54 D CA -0.432 53.500 54.000 -0.114 0.000 1.640 54 D CB -0.665 40.050 40.800 -0.142 0.000 1.055 54 D HN 0.477 nan 8.370 nan 0.000 0.776 55 P HA 0.392 nan 4.420 nan 0.000 0.208 55 P C 0.791 178.078 177.300 -0.022 0.000 1.341 55 P CA 1.391 64.473 63.100 -0.031 0.000 1.235 55 P CB 0.328 32.018 31.700 -0.017 0.000 1.764 56 A N 0.482 123.284 122.820 -0.029 0.000 1.895 56 A HA 0.440 4.760 4.320 -0.000 0.000 0.198 56 A C 0.701 178.287 177.584 0.004 0.000 1.709 56 A CA 0.437 52.465 52.037 -0.015 0.000 1.194 56 A CB -0.082 18.898 19.000 -0.033 0.000 1.260 56 A HN 0.380 nan 8.150 nan 0.000 0.441 57 L N 0.216 121.434 121.223 -0.009 0.000 2.334 57 L HA 0.911 5.251 4.340 -0.000 0.000 0.275 57 L C 0.377 177.292 176.870 0.075 0.000 1.036 57 L CA -0.339 54.518 54.840 0.029 0.000 0.807 57 L CB -0.257 41.818 42.059 0.026 0.000 1.231 57 L HN 0.758 nan 8.230 nan 0.000 0.438 58 K N 1.820 122.278 120.400 0.098 0.000 2.090 58 K HA 0.894 5.214 4.320 -0.000 0.000 0.249 58 K C -0.563 176.153 176.600 0.193 0.000 0.995 58 K CA -0.226 56.165 56.287 0.173 0.000 0.914 58 K CB 1.051 33.716 32.500 0.274 0.000 1.057 58 K HN 0.903 nan 8.250 nan 0.000 0.462 59 I N 1.304 122.046 120.570 0.287 0.000 2.517 59 I HA 0.358 4.528 4.170 -0.000 0.000 0.280 59 I C 0.172 176.518 176.117 0.381 0.000 1.061 59 I CA -1.080 60.441 61.300 0.367 0.000 1.091 59 I CB 1.715 39.941 38.000 0.376 0.000 1.205 59 I HN 0.730 nan 8.210 nan 0.000 0.459 60 K N 3.651 124.361 120.400 0.517 0.000 2.285 60 K HA 0.629 4.949 4.320 -0.000 0.000 0.286 60 K C 0.130 176.992 176.600 0.437 0.000 1.072 60 K CA -0.452 56.103 56.287 0.448 0.000 0.913 60 K CB 0.469 33.219 32.500 0.417 0.000 1.067 60 K HN 0.689 nan 8.250 nan 0.000 0.479 61 T N -2.245 112.464 114.554 0.259 0.000 2.949 61 T HA 0.894 5.244 4.350 -0.000 0.000 0.287 61 T C -0.116 174.664 174.700 0.133 0.000 1.034 61 T CA -0.120 62.031 62.100 0.085 0.000 1.018 61 T CB 1.509 70.405 68.868 0.047 0.000 1.135 61 T HN 1.218 nan 8.240 nan 0.000 0.532 62 K N -0.583 119.815 120.400 -0.003 0.000 2.577 62 K HA 0.695 5.015 4.320 -0.000 0.000 0.267 62 K C -0.410 176.193 176.600 0.005 0.000 0.979 62 K CA -0.407 55.928 56.287 0.081 0.000 0.942 62 K CB -0.236 32.435 32.500 0.286 0.000 1.343 62 K HN 1.278 nan 8.250 nan 0.000 0.436 63 K N 0.635 121.049 120.400 0.023 0.000 2.524 63 K HA 0.614 4.934 4.320 -0.000 0.000 0.279 63 K C 0.237 176.859 176.600 0.038 0.000 0.993 63 K CA 0.667 56.964 56.287 0.018 0.000 1.030 63 K CB 0.720 33.232 32.500 0.020 0.000 0.891 63 K HN 1.406 nan 8.250 nan 0.000 0.488 64 V N 1.738 121.685 119.914 0.056 0.000 3.232 64 V HA 0.254 4.374 4.120 -0.000 0.000 0.303 64 V C 0.892 177.040 176.094 0.089 0.000 1.311 64 V CA -0.811 61.525 62.300 0.060 0.000 1.061 64 V CB 2.370 34.212 31.823 0.032 0.000 1.085 64 V HN 1.035 nan 8.190 nan 0.000 0.447 65 N N 0.011 118.736 118.700 0.041 0.000 2.124 65 N HA 0.005 4.745 4.740 -0.000 0.000 0.189 65 N C 0.407 175.942 175.510 0.043 0.000 1.050 65 N CA 1.344 54.421 53.050 0.045 0.000 0.848 65 N CB 0.108 38.599 38.487 0.007 0.000 1.027 65 N HN 0.846 nan 8.380 nan 0.000 0.435 66 T N -2.472 112.017 114.554 -0.109 0.000 2.952 66 T HA 0.607 4.957 4.350 -0.000 0.000 0.286 66 T C 0.908 175.164 174.700 -0.739 0.000 1.024 66 T CA -0.692 61.227 62.100 -0.302 0.000 1.029 66 T CB 1.948 70.695 68.868 -0.201 0.000 1.094 66 T HN 0.127 nan 8.240 nan 0.000 0.515 67 A N 0.769 122.876 122.820 -1.188 0.000 1.969 67 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 67 A C 1.741 178.897 177.584 -0.714 0.000 1.169 67 A CA 1.724 52.958 52.037 -1.338 0.000 0.635 67 A CB -1.217 17.175 19.000 -1.013 0.000 0.810 67 A HN 0.935 nan 8.150 nan 0.000 0.445 68 D N -0.094 120.029 120.400 -0.462 0.000 2.133 68 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 68 D C 2.114 178.223 176.300 -0.317 0.000 0.997 68 D CA 1.670 55.483 54.000 -0.311 0.000 0.840 68 D CB -0.279 40.410 40.800 -0.186 0.000 0.947 68 D HN 0.596 nan 8.370 nan 0.000 0.452 69 Q N -0.372 119.251 119.800 -0.294 0.000 2.135 69 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 69 Q C 2.280 178.159 176.000 -0.201 0.000 0.981 69 Q CA 1.135 56.820 55.803 -0.197 0.000 0.856 69 Q CB -0.234 28.425 28.738 -0.130 0.000 0.902 69 Q HN 0.435 nan 8.270 nan 0.000 0.425 70 c N 0.278 118.631 118.600 -0.411 0.000 2.462 70 c HA -0.106 4.464 4.570 -0.000 0.000 0.278 70 c C 2.897 176.502 174.090 -0.808 0.000 1.253 70 c CA 0.636 56.629 56.329 -0.560 0.000 1.713 70 c CB -1.295 40.468 42.510 -1.245 0.000 2.049 70 c HN 0.626 nan 8.230 nan 0.000 0.477 71 A N 1.538 123.711 122.820 -1.078 0.000 1.859 71 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 71 A C 1.670 179.137 177.584 -0.195 0.000 1.198 71 A CA 2.615 54.223 52.037 -0.715 0.000 0.629 71 A CB -1.007 17.761 19.000 -0.387 0.000 0.830 71 A HN 0.578 nan 8.150 nan 0.000 0.446 72 D N -1.089 119.212 120.400 -0.165 0.000 2.106 72 D HA -0.167 4.473 4.640 -0.000 0.000 0.191 72 D C 2.158 178.386 176.300 -0.121 0.000 0.997 72 D CA 1.341 55.287 54.000 -0.089 0.000 0.834 72 D CB -0.245 40.494 40.800 -0.102 0.000 0.956 72 D HN 0.236 nan 8.370 nan 0.000 0.448 73 R N 0.267 120.653 120.500 -0.191 0.000 2.127 73 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 73 R C 2.140 178.189 176.300 -0.418 0.000 1.134 73 R CA 0.722 56.611 56.100 -0.353 0.000 0.975 73 R CB -0.854 29.149 30.300 -0.495 0.000 0.865 73 R HN 0.341 nan 8.270 nan 0.000 0.447 74 c N -0.318 118.145 118.600 -0.228 0.000 2.492 74 c HA 0.030 4.600 4.570 -0.000 0.000 0.279 74 c C 2.569 176.743 174.090 0.141 0.000 1.335 74 c CA 1.081 57.402 56.329 -0.012 0.000 1.734 74 c CB -0.727 41.964 42.510 0.301 0.000 2.027 74 c HN 0.481 nan 8.230 nan 0.000 0.496 75 T N 0.825 115.495 114.554 0.195 0.000 2.643 75 T HA -0.135 4.215 4.350 -0.000 0.000 0.264 75 T C 1.868 176.591 174.700 0.039 0.000 1.045 75 T CA 1.428 63.623 62.100 0.159 0.000 1.155 75 T CB -0.298 68.662 68.868 0.153 0.000 0.863 75 T HN 0.586 nan 8.240 nan 0.000 0.420 76 R N 1.009 121.496 120.500 -0.021 0.000 2.280 76 R HA 0.135 4.475 4.340 -0.000 0.000 0.207 76 R C 0.863 177.109 176.300 -0.089 0.000 1.043 76 R CA 0.427 56.493 56.100 -0.056 0.000 1.006 76 R CB -0.314 29.941 30.300 -0.076 0.000 0.885 76 R HN 0.440 nan 8.270 nan 0.000 0.467 77 N N -0.311 118.315 118.700 -0.123 0.000 2.735 77 N HA -0.202 4.537 4.740 -0.000 0.000 0.248 77 N C -0.770 174.594 175.510 -0.244 0.000 1.083 77 N CA 0.862 53.804 53.050 -0.180 0.000 0.703 77 N CB -0.666 37.765 38.487 -0.093 0.000 1.005 77 N HN 0.369 nan 8.380 nan 0.000 0.550 78 K N 0.736 120.969 120.400 -0.279 0.000 2.298 78 K HA 0.553 4.873 4.320 -0.000 0.000 0.280 78 K C 1.362 177.751 176.600 -0.352 0.000 1.032 78 K CA 0.128 56.255 56.287 -0.267 0.000 0.958 78 K CB 0.163 32.527 32.500 -0.227 0.000 0.978 78 K HN 1.038 nan 8.250 nan 0.000 0.472 79 G N 0.722 109.356 108.800 -0.277 0.000 2.390 79 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.299 79 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.299 79 G C -0.110 174.561 174.900 -0.382 0.000 1.002 79 G CA 0.682 45.614 45.100 -0.281 0.000 0.979 79 G HN 0.775 nan 8.290 nan 0.000 0.513 80 L N 0.108 121.067 121.223 -0.440 0.000 2.406 80 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 80 L C -1.366 175.120 176.870 -0.641 0.000 0.980 80 L CA -2.135 52.300 54.840 -0.675 0.000 0.831 80 L CB 2.585 44.175 42.059 -0.782 0.000 1.253 80 L HN -0.037 nan 8.230 nan 0.000 0.406 81 P HA 0.042 nan 4.420 nan 0.000 0.269 81 P C -0.812 176.382 177.300 -0.177 0.000 1.461 81 P CA 0.399 63.312 63.100 -0.312 0.000 0.809 81 P CB -0.388 31.240 31.700 -0.119 0.000 1.503 82 F N -4.644 115.296 119.950 -0.018 0.000 3.122 82 F HA 0.415 4.942 4.527 -0.000 0.000 0.325 82 F C -0.953 174.828 175.800 -0.032 0.000 1.162 82 F CA -1.464 56.530 58.000 -0.009 0.000 0.876 82 F CB -0.274 38.736 39.000 0.018 0.000 1.429 82 F HN -0.494 nan 8.300 nan 0.000 0.484 83 T N 1.284 116.047 114.554 0.350 0.000 2.723 83 T HA 0.246 4.596 4.350 -0.000 0.000 0.297 83 T C -0.353 174.478 174.700 0.217 0.000 0.925 83 T CA -0.187 62.011 62.100 0.162 0.000 1.030 83 T CB 0.212 69.082 68.868 0.004 0.000 0.905 83 T HN 0.863 nan 8.240 nan 0.000 0.502 84 c N 5.844 124.572 118.600 0.214 0.000 2.595 84 c HA 0.202 4.772 4.570 -0.000 0.000 0.374 84 c C 1.517 175.686 174.090 0.132 0.000 1.250 84 c CA -0.373 56.107 56.329 0.251 0.000 1.595 84 c CB -1.672 40.976 42.510 0.230 0.000 2.257 84 c HN 0.924 nan 8.230 nan 0.000 0.568 85 K N 3.494 123.889 120.400 -0.008 0.000 2.356 85 K HA 0.367 4.687 4.320 -0.000 0.000 0.195 85 K C 0.519 177.230 176.600 0.184 0.000 1.037 85 K CA 0.565 56.816 56.287 -0.060 0.000 1.014 85 K CB 0.313 32.645 32.500 -0.280 0.000 0.815 85 K HN 0.745 nan 8.250 nan 0.000 0.507 86 A N 1.050 124.000 122.820 0.216 0.000 2.597 86 A HA 0.581 4.901 4.320 -0.000 0.000 0.292 86 A C -1.904 175.777 177.584 0.162 0.000 1.057 86 A CA -0.940 51.253 52.037 0.261 0.000 0.674 86 A CB 0.785 19.919 19.000 0.223 0.000 1.278 86 A HN 0.175 nan 8.150 nan 0.000 0.416 87 F N -0.535 119.401 119.950 -0.022 0.000 2.628 87 F HA 0.761 5.288 4.527 -0.000 0.000 0.309 87 F C -1.544 174.144 175.800 -0.186 0.000 1.108 87 F CA -1.095 56.685 58.000 -0.366 0.000 0.971 87 F CB 1.143 39.981 39.000 -0.270 0.000 1.279 87 F HN 0.418 nan 8.300 nan 0.000 0.441 88 V N 4.072 123.885 119.914 -0.169 0.000 2.459 88 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 88 V C -1.051 175.193 176.094 0.249 0.000 1.029 88 V CA -0.608 61.751 62.300 0.098 0.000 0.874 88 V CB 1.547 33.475 31.823 0.175 0.000 0.985 88 V HN 0.737 nan 8.190 nan 0.000 0.438 89 F N 4.046 124.117 119.950 0.200 0.000 2.411 89 F HA 0.452 4.979 4.527 -0.000 0.000 0.352 89 F C 0.270 176.161 175.800 0.151 0.000 1.123 89 F CA -1.240 56.839 58.000 0.131 0.000 1.044 89 F CB 1.207 40.288 39.000 0.135 0.000 1.135 89 F HN 0.542 nan 8.300 nan 0.000 0.461 90 D N 6.530 126.602 120.400 -0.546 0.000 2.483 90 D HA 0.081 4.721 4.640 -0.000 0.000 0.220 90 D C 0.985 176.660 176.300 -1.042 0.000 1.173 90 D CA 0.139 53.763 54.000 -0.627 0.000 0.964 90 D CB 0.550 41.166 40.800 -0.308 0.000 1.046 90 D HN 0.697 nan 8.370 nan 0.000 0.517 91 K N 1.510 121.341 120.400 -0.949 0.000 2.144 91 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 91 K C 1.720 178.061 176.600 -0.431 0.000 1.047 91 K CA 1.604 57.506 56.287 -0.641 0.000 0.927 91 K CB 0.085 32.423 32.500 -0.271 0.000 0.716 91 K HN 0.378 nan 8.250 nan 0.000 0.454 92 A N 1.422 123.981 122.820 -0.436 0.000 1.819 92 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 92 A C 2.048 179.489 177.584 -0.239 0.000 1.226 92 A CA 1.300 53.159 52.037 -0.296 0.000 0.608 92 A CB -0.621 18.192 19.000 -0.311 0.000 0.877 92 A HN 0.196 nan 8.150 nan 0.000 0.452 93 R N -1.025 119.328 120.500 -0.244 0.000 2.293 93 R HA -0.079 4.261 4.340 -0.000 0.000 0.219 93 R C -0.383 175.835 176.300 -0.137 0.000 1.091 93 R CA 0.880 56.889 56.100 -0.153 0.000 1.004 93 R CB -0.085 30.147 30.300 -0.113 0.000 0.865 93 R HN 0.375 nan 8.270 nan 0.000 0.469 94 K N 0.730 120.997 120.400 -0.222 0.000 3.239 94 K HA -0.180 4.140 4.320 -0.000 0.000 0.270 94 K C -1.216 175.374 176.600 -0.018 0.000 1.083 94 K CA 1.182 57.406 56.287 -0.105 0.000 0.782 94 K CB -1.716 30.782 32.500 -0.003 0.000 1.290 94 K HN 0.705 nan 8.250 nan 0.000 0.474 95 Q N -1.758 117.984 119.800 -0.097 0.000 2.377 95 Q HA 0.591 4.930 4.340 -0.000 0.000 0.279 95 Q C -0.606 175.352 176.000 -0.071 0.000 1.049 95 Q CA -1.046 54.733 55.803 -0.041 0.000 0.825 95 Q CB 1.645 30.346 28.738 -0.061 0.000 1.401 95 Q HN 0.180 nan 8.270 nan 0.000 0.404 96 c N 1.675 120.113 118.600 -0.271 0.000 2.459 96 c HA 0.656 5.226 4.570 -0.000 0.000 0.374 96 c C -0.485 173.167 174.090 -0.730 0.000 1.241 96 c CA -0.547 55.399 56.329 -0.637 0.000 2.352 96 c CB -0.092 41.516 42.510 -1.503 0.000 2.490 96 c HN 0.711 nan 8.230 nan 0.000 0.583 97 L N 2.721 123.533 121.223 -0.685 0.000 2.462 97 L HA 0.313 4.653 4.340 -0.000 0.000 0.255 97 L C -0.567 175.759 176.870 -0.907 0.000 1.076 97 L CA 0.020 54.538 54.840 -0.538 0.000 0.920 97 L CB 0.152 42.086 42.059 -0.209 0.000 1.214 97 L HN 0.681 nan 8.230 nan 0.000 0.472 98 W N 3.124 124.225 121.300 -0.331 0.000 2.345 98 W HA 0.364 5.024 4.660 -0.000 0.000 0.308 98 W C -0.416 175.943 176.519 -0.267 0.000 1.273 98 W CA -0.416 56.766 57.345 -0.272 0.000 1.243 98 W CB 0.523 29.991 29.460 0.013 0.000 1.260 98 W HN 0.186 nan 8.180 nan 0.000 0.509 99 F N 3.365 123.320 119.950 0.009 0.000 2.523 99 F HA 0.401 4.928 4.527 -0.000 0.000 0.329 99 F C -1.517 173.864 175.800 -0.699 0.000 1.061 99 F CA -3.373 54.242 58.000 -0.643 0.000 0.967 99 F CB 0.660 38.772 39.000 -1.481 0.000 1.218 99 F HN 0.038 nan 8.300 nan 0.000 0.480 100 P HA 0.219 nan 4.420 nan 0.000 0.250 100 P C -1.216 175.977 177.300 -0.178 0.000 1.808 100 P CA 0.175 62.961 63.100 -0.522 0.000 1.117 100 P CB -0.059 31.142 31.700 -0.832 0.000 1.602 101 F N -1.913 118.008 119.950 -0.048 0.000 2.926 101 F HA 0.644 5.171 4.527 0.000 0.000 0.321 101 F C -1.454 174.378 175.800 0.052 0.000 1.168 101 F CA -1.311 56.664 58.000 -0.041 0.000 0.890 101 F CB 0.186 39.135 39.000 -0.086 0.000 1.357 101 F HN -0.170 nan 8.300 nan 0.000 0.468 102 N N -1.502 117.401 118.700 0.338 0.000 3.157 102 N HA 0.361 5.101 4.740 -0.000 0.000 0.291 102 N C 0.212 175.856 175.510 0.223 0.000 1.515 102 N CA -0.273 52.928 53.050 0.251 0.000 0.807 102 N CB 0.784 39.371 38.487 0.167 0.000 1.672 102 N HN 0.794 nan 8.380 nan 0.000 0.592 103 S N -0.687 115.095 115.700 0.138 0.000 2.420 103 S HA -0.218 4.252 4.470 -0.000 0.000 0.237 103 S C 1.208 175.832 174.600 0.041 0.000 1.023 103 S CA 1.261 59.503 58.200 0.071 0.000 0.991 103 S CB -0.744 62.481 63.200 0.042 0.000 0.792 103 S HN 0.602 nan 8.310 nan 0.000 0.488 104 M N 1.407 121.039 119.600 0.052 0.000 2.495 104 M HA 0.244 4.724 4.480 -0.000 0.000 0.237 104 M C 0.024 176.340 176.300 0.028 0.000 1.131 104 M CA -0.108 55.209 55.300 0.028 0.000 1.032 104 M CB 0.179 32.794 32.600 0.027 0.000 1.513 104 M HN 0.049 nan 8.290 nan 0.000 0.488 105 S N 2.088 117.816 115.700 0.046 0.000 2.465 105 S HA 0.139 4.609 4.470 -0.000 0.000 0.280 105 S C 0.538 175.101 174.600 -0.062 0.000 1.232 105 S CA -0.600 57.611 58.200 0.019 0.000 1.066 105 S CB 0.297 63.546 63.200 0.081 0.000 0.929 105 S HN 0.477 nan 8.310 nan 0.000 0.494 106 S N 2.728 118.395 115.700 -0.055 0.000 2.509 106 S HA 0.445 4.915 4.470 -0.000 0.000 0.287 106 S C 1.196 175.716 174.600 -0.133 0.000 1.248 106 S CA -0.079 58.075 58.200 -0.076 0.000 1.089 106 S CB 0.185 63.355 63.200 -0.050 0.000 0.900 106 S HN 1.268 nan 8.310 nan 0.000 0.496 107 G N 1.084 109.787 108.800 -0.162 0.000 2.198 107 G HA2 0.008 3.968 3.960 -0.000 0.000 0.156 107 G HA3 0.008 3.968 3.960 -0.000 0.000 0.156 107 G C -0.125 174.589 174.900 -0.310 0.000 1.012 107 G CA -0.099 44.869 45.100 -0.221 0.000 0.692 107 G HN 2.005 nan 8.290 nan 0.000 0.492 108 V N -4.778 114.970 119.914 -0.277 0.000 3.159 108 V HA 1.094 5.214 4.120 -0.000 0.000 0.308 108 V C -0.490 175.507 176.094 -0.161 0.000 1.190 108 V CA -0.087 62.039 62.300 -0.291 0.000 1.037 108 V CB 1.247 32.822 31.823 -0.413 0.000 1.060 108 V HN 1.434 nan 8.190 nan 0.000 0.437 109 K N 1.279 121.596 120.400 -0.137 0.000 2.546 109 K HA 0.813 5.133 4.320 -0.000 0.000 0.264 109 K C -0.728 175.829 176.600 -0.071 0.000 0.937 109 K CA -0.445 55.792 56.287 -0.083 0.000 0.833 109 K CB 1.964 34.421 32.500 -0.072 0.000 1.378 109 K HN 1.246 nan 8.250 nan 0.000 0.432 110 K N -0.238 120.138 120.400 -0.039 0.000 2.106 110 K HA 0.859 5.179 4.320 -0.000 0.000 0.246 110 K C 0.404 177.000 176.600 -0.007 0.000 0.987 110 K CA -0.105 56.166 56.287 -0.027 0.000 0.904 110 K CB 1.570 34.068 32.500 -0.003 0.000 1.071 110 K HN 0.856 nan 8.250 nan 0.000 0.453 111 E N 1.500 121.703 120.200 0.005 0.000 3.372 111 E HA 0.530 4.880 4.350 -0.000 0.000 0.139 111 E C -1.417 175.275 176.600 0.152 0.000 0.919 111 E CA -0.612 55.826 56.400 0.063 0.000 0.891 111 E CB 0.744 30.465 29.700 0.035 0.000 1.971 111 E HN 0.600 nan 8.360 nan 0.000 0.384 112 F N -0.955 119.006 119.950 0.020 0.000 2.613 112 F HA 0.690 5.217 4.527 -0.000 0.000 0.310 112 F C -0.306 175.570 175.800 0.127 0.000 1.085 112 F CA 0.007 58.045 58.000 0.062 0.000 0.945 112 F CB 2.604 41.633 39.000 0.048 0.000 1.298 112 F HN 0.946 nan 8.300 nan 0.000 0.455 113 G N 1.030 109.570 108.800 -0.434 0.000 1.885 113 G HA2 0.412 4.372 3.960 -0.000 0.000 0.309 113 G HA3 0.412 4.372 3.960 -0.000 0.000 0.309 113 G C -0.238 174.492 174.900 -0.284 0.000 1.751 113 G CA 0.157 45.275 45.100 0.031 0.000 0.949 113 G HN 1.454 nan 8.290 nan 0.000 0.564 114 H N 0.625 119.530 119.070 -0.276 0.000 2.390 114 H HA -0.161 4.395 4.556 -0.000 0.000 0.298 114 H C 2.117 177.312 175.328 -0.221 0.000 1.106 114 H CA 2.488 58.405 56.048 -0.217 0.000 1.297 114 H CB -0.287 29.474 29.762 -0.002 0.000 1.375 114 H HN 0.797 nan 8.280 nan 0.000 0.509 115 E N -0.811 119.188 120.200 -0.334 0.000 2.409 115 E HA 0.053 4.403 4.350 -0.000 0.000 0.198 115 E C -0.411 175.780 176.600 -0.682 0.000 1.024 115 E CA 0.213 56.288 56.400 -0.542 0.000 0.861 115 E CB -0.143 29.108 29.700 -0.747 0.000 0.788 115 E HN 0.675 nan 8.360 nan 0.000 0.521 116 F N 0.913 120.765 119.950 -0.162 0.000 2.509 116 F HA 0.553 5.080 4.527 -0.000 0.000 0.334 116 F C -0.001 175.749 175.800 -0.083 0.000 1.060 116 F CA -1.116 56.811 58.000 -0.123 0.000 0.997 116 F CB 1.375 40.311 39.000 -0.106 0.000 1.271 116 F HN -0.230 nan 8.300 nan 0.000 0.488 117 D N 0.548 121.092 120.400 0.241 0.000 2.736 117 D HA 0.427 5.067 4.640 -0.000 0.000 0.223 117 D C -1.836 174.521 176.300 0.094 0.000 1.231 117 D CA -0.376 53.696 54.000 0.120 0.000 0.818 117 D CB 2.520 43.464 40.800 0.240 0.000 1.587 117 D HN 0.307 nan 8.370 nan 0.000 0.463 118 L N 2.625 123.776 121.223 -0.120 0.000 2.305 118 L HA 0.546 4.886 4.340 -0.000 0.000 0.284 118 L C -1.829 174.841 176.870 -0.333 0.000 1.013 118 L CA -0.458 54.317 54.840 -0.108 0.000 0.819 118 L CB 0.691 42.724 42.059 -0.043 0.000 1.227 118 L HN 0.304 nan 8.230 nan 0.000 0.417 119 Y N 3.369 123.407 120.300 -0.437 0.000 2.388 119 Y HA 0.472 5.022 4.550 -0.000 0.000 0.328 119 Y C -0.113 175.723 175.900 -0.107 0.000 0.963 119 Y CA -0.678 57.141 58.100 -0.470 0.000 1.240 119 Y CB 1.098 38.713 38.460 -1.409 0.000 1.118 119 Y HN 0.552 nan 8.280 nan 0.000 0.484 120 E N 2.201 122.531 120.200 0.217 0.000 2.197 120 E HA 0.121 4.471 4.350 -0.000 0.000 0.281 120 E C -0.427 176.355 176.600 0.303 0.000 0.995 120 E CA -0.861 55.691 56.400 0.253 0.000 0.808 120 E CB 1.000 30.776 29.700 0.128 0.000 1.093 120 E HN 0.406 nan 8.360 nan 0.000 0.394 121 N N 3.022 121.900 118.700 0.298 0.000 2.452 121 N HA -0.064 4.676 4.740 -0.000 0.000 0.266 121 N C 0.559 176.092 175.510 0.038 0.000 1.209 121 N CA 0.389 53.469 53.050 0.050 0.000 0.929 121 N CB 0.667 39.309 38.487 0.259 0.000 1.063 121 N HN 0.437 nan 8.380 nan 0.000 0.472 122 K N 2.222 122.556 120.400 -0.109 0.000 2.209 122 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 122 K C 0.465 176.988 176.600 -0.128 0.000 1.048 122 K CA 0.910 57.142 56.287 -0.091 0.000 0.940 122 K CB 0.222 32.661 32.500 -0.101 0.000 0.729 122 K HN 0.558 nan 8.250 nan 0.000 0.451 123 D N -0.004 120.266 120.400 -0.217 0.000 2.309 123 D HA -0.129 4.510 4.640 -0.000 0.000 0.212 123 D C 0.596 176.485 176.300 -0.684 0.000 0.968 123 D CA 1.193 54.908 54.000 -0.476 0.000 0.882 123 D CB 0.070 40.455 40.800 -0.693 0.000 0.918 123 D HN 0.319 nan 8.370 nan 0.000 0.503 124 Y N -0.312 119.985 120.300 -0.006 0.000 2.681 124 Y HA 0.360 4.910 4.550 -0.000 0.000 0.267 124 Y C 0.410 176.313 175.900 0.004 0.000 1.166 124 Y CA -0.265 57.843 58.100 0.014 0.000 1.209 124 Y CB 0.452 38.937 38.460 0.041 0.000 1.161 124 Y HN -0.210 nan 8.280 nan 0.000 0.534 125 I N 1.271 121.855 120.570 0.024 0.000 2.464 125 I HA 0.241 4.411 4.170 -0.000 0.000 0.277 125 I C 0.160 176.257 176.117 -0.034 0.000 1.040 125 I CA -0.918 60.374 61.300 -0.012 0.000 1.153 125 I CB 1.001 38.962 38.000 -0.065 0.000 1.274 125 I HN 0.047 nan 8.210 nan 0.000 0.469 126 R N 4.771 125.268 120.500 -0.005 0.000 2.560 126 R HA -0.160 4.180 4.340 -0.000 0.000 0.296 126 R C 0.707 177.041 176.300 0.056 0.000 0.873 126 R CA 0.550 56.661 56.100 0.018 0.000 1.140 126 R CB 0.307 30.630 30.300 0.037 0.000 0.875 126 R HN 0.735 nan 8.270 nan 0.000 0.419 127 N N 3.587 122.326 118.700 0.064 0.000 2.238 127 N HA 0.037 4.777 4.740 -0.000 0.000 0.222 127 N C -0.594 174.986 175.510 0.117 0.000 1.133 127 N CA -0.366 52.766 53.050 0.137 0.000 0.854 127 N CB -0.109 38.416 38.487 0.063 0.000 1.041 127 N HN 0.491 nan 8.380 nan 0.000 0.510 128 c N -0.377 118.274 118.600 0.085 0.000 2.779 128 c HA 0.879 5.449 4.570 -0.000 0.000 0.314 128 c C 0.304 174.414 174.090 0.034 0.000 1.231 128 c CA -1.700 54.640 56.329 0.018 0.000 1.652 128 c CB 0.430 42.942 42.510 0.002 0.000 2.198 128 c HN 0.354 nan 8.230 nan 0.000 0.483 129 I N -0.658 119.896 120.570 -0.027 0.000 2.648 129 I HA 0.746 4.916 4.170 -0.000 0.000 0.304 129 I C -0.846 175.269 176.117 -0.003 0.000 1.009 129 I CA -1.095 60.200 61.300 -0.009 0.000 1.114 129 I CB 1.475 39.429 38.000 -0.077 0.000 1.293 129 I HN 0.637 nan 8.210 nan 0.000 0.449 130 I N 4.904 125.482 120.570 0.014 0.000 2.328 130 I HA 0.557 4.727 4.170 -0.000 0.000 0.287 130 I C 1.039 177.160 176.117 0.007 0.000 1.012 130 I CA -0.132 61.173 61.300 0.009 0.000 1.195 130 I CB 0.715 38.725 38.000 0.017 0.000 1.350 130 I HN 1.113 nan 8.210 nan 0.000 0.464 131 G N 6.260 115.059 108.800 -0.001 0.000 2.561 131 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.289 131 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.289 131 G C 0.725 175.623 174.900 -0.003 0.000 1.169 131 G CA 0.324 45.423 45.100 -0.001 0.000 0.980 131 G HN 0.646 nan 8.290 nan 0.000 0.550 132 K N 1.922 122.325 120.400 0.006 0.000 2.439 132 K HA 0.339 4.659 4.320 -0.000 0.000 0.197 132 K C 1.736 178.345 176.600 0.015 0.000 1.041 132 K CA 1.001 57.294 56.287 0.010 0.000 0.970 132 K CB -0.191 32.321 32.500 0.019 0.000 0.773 132 K HN 2.009 nan 8.250 nan 0.000 0.479 133 G N 2.206 111.018 108.800 0.019 0.000 2.198 133 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 133 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 133 G C 0.445 175.387 174.900 0.069 0.000 1.042 133 G CA 0.507 45.630 45.100 0.039 0.000 0.791 133 G HN 0.257 nan 8.290 nan 0.000 0.502 134 R N 0.892 121.423 120.500 0.051 0.000 2.127 134 R HA 0.015 4.355 4.340 -0.000 0.000 0.238 134 R C 2.657 178.982 176.300 0.042 0.000 1.134 134 R CA 1.897 58.024 56.100 0.045 0.000 0.975 134 R CB -0.409 29.915 30.300 0.040 0.000 0.865 134 R HN 0.863 nan 8.270 nan 0.000 0.447 135 S N -0.976 114.756 115.700 0.053 0.000 2.572 135 S HA 0.086 4.555 4.470 -0.000 0.000 0.228 135 S C 0.017 174.644 174.600 0.045 0.000 0.963 135 S CA -0.827 57.393 58.200 0.033 0.000 0.939 135 S CB -0.313 62.901 63.200 0.023 0.000 0.804 135 S HN 0.298 nan 8.310 nan 0.000 0.480 136 Y N 3.385 123.659 120.300 -0.043 0.000 2.721 136 Y HA 0.191 4.741 4.550 -0.000 0.000 0.329 136 Y C 0.585 176.441 175.900 -0.073 0.000 1.211 136 Y CA 0.230 58.298 58.100 -0.052 0.000 1.512 136 Y CB 0.363 38.794 38.460 -0.049 0.000 1.249 136 Y HN 0.181 nan 8.280 nan 0.000 0.549 137 K N 5.157 125.106 120.400 -0.751 0.000 2.826 137 K HA 0.261 4.581 4.320 -0.000 0.000 0.206 137 K C 0.563 176.624 176.600 -0.899 0.000 1.116 137 K CA 0.064 55.942 56.287 -0.683 0.000 1.045 137 K CB 0.626 32.927 32.500 -0.331 0.000 0.758 137 K HN 0.856 nan 8.250 nan 0.000 0.465 138 G N 0.723 108.513 108.800 -1.683 0.000 2.570 138 G HA2 0.044 4.004 3.960 -0.000 0.000 0.276 138 G HA3 0.044 4.004 3.960 -0.000 0.000 0.276 138 G C 0.725 175.219 174.900 -0.676 0.000 1.346 138 G CA -0.030 44.545 45.100 -0.875 0.000 1.034 138 G HN 0.173 nan 8.290 nan 0.000 0.512 139 T N -2.947 111.422 114.554 -0.308 0.000 3.182 139 T HA 0.295 4.645 4.350 -0.000 0.000 0.277 139 T C 0.355 175.162 174.700 0.178 0.000 1.013 139 T CA -0.367 61.545 62.100 -0.313 0.000 0.900 139 T CB 0.058 68.804 68.868 -0.204 0.000 1.098 139 T HN 0.228 nan 8.240 nan 0.000 0.543 140 V N 3.658 123.716 119.914 0.240 0.000 2.540 140 V HA 0.275 4.395 4.120 -0.000 0.000 0.297 140 V C 1.033 177.280 176.094 0.254 0.000 1.024 140 V CA 0.635 63.069 62.300 0.224 0.000 1.105 140 V CB 0.673 32.601 31.823 0.175 0.000 0.938 140 V HN 0.789 nan 8.190 nan 0.000 0.482 141 S N 4.336 120.145 115.700 0.181 0.000 2.751 141 S HA 0.525 4.995 4.470 -0.000 0.000 0.247 141 S C -0.598 174.031 174.600 0.047 0.000 1.103 141 S CA -0.429 57.845 58.200 0.123 0.000 1.090 141 S CB -0.081 63.178 63.200 0.099 0.000 0.928 141 S HN 0.379 nan 8.310 nan 0.000 0.502 142 I N 2.297 122.895 120.570 0.046 0.000 2.647 142 I HA 0.460 4.630 4.170 -0.000 0.000 0.295 142 I C 0.448 176.574 176.117 0.015 0.000 1.078 142 I CA -0.178 61.136 61.300 0.022 0.000 1.048 142 I CB 2.382 40.397 38.000 0.025 0.000 1.239 142 I HN 0.370 nan 8.210 nan 0.000 0.421 143 T N 1.073 115.633 114.554 0.009 0.000 2.788 143 T HA 0.242 4.592 4.350 -0.000 0.000 0.287 143 T C 1.115 175.821 174.700 0.010 0.000 1.007 143 T CA -0.473 61.635 62.100 0.012 0.000 1.005 143 T CB 0.810 69.688 68.868 0.018 0.000 1.012 143 T HN 0.667 nan 8.240 nan 0.000 0.530 144 K N 0.185 120.591 120.400 0.009 0.000 2.103 144 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 144 K C 2.048 178.652 176.600 0.006 0.000 1.048 144 K CA 1.427 57.716 56.287 0.004 0.000 0.930 144 K CB -0.453 32.049 32.500 0.003 0.000 0.716 144 K HN 0.571 nan 8.250 nan 0.000 0.444 145 S N -0.591 115.115 115.700 0.010 0.000 2.607 145 S HA 0.082 4.552 4.470 -0.000 0.000 0.224 145 S C 0.854 175.460 174.600 0.009 0.000 0.969 145 S CA 0.663 58.868 58.200 0.009 0.000 0.927 145 S CB 0.425 63.632 63.200 0.011 0.000 0.772 145 S HN 0.653 nan 8.310 nan 0.000 0.533 146 G N 1.573 110.378 108.800 0.009 0.000 2.137 146 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.237 146 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.237 146 G C -0.007 174.899 174.900 0.010 0.000 1.002 146 G CA -0.165 44.941 45.100 0.010 0.000 0.702 146 G HN 0.522 nan 8.290 nan 0.000 0.515 147 I N 0.392 120.968 120.570 0.011 0.000 2.428 147 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 147 I C 0.918 177.039 176.117 0.006 0.000 1.019 147 I CA -0.685 60.622 61.300 0.012 0.000 1.351 147 I CB 1.325 39.335 38.000 0.017 0.000 1.412 147 I HN 0.053 nan 8.210 nan 0.000 0.513 148 K N 5.273 125.675 120.400 0.003 0.000 2.368 148 K HA 0.202 4.521 4.320 -0.000 0.000 0.282 148 K C -0.625 175.961 176.600 -0.023 0.000 1.035 148 K CA -0.503 55.780 56.287 -0.007 0.000 0.973 148 K CB 0.588 33.083 32.500 -0.008 0.000 0.957 148 K HN 0.672 nan 8.250 nan 0.000 0.474 149 c N 3.184 121.755 118.600 -0.049 0.000 2.700 149 c HA 0.050 4.619 4.570 -0.000 0.000 0.397 149 c C 0.553 174.570 174.090 -0.122 0.000 1.301 149 c CA -0.368 55.896 56.329 -0.108 0.000 2.219 149 c CB 0.392 42.803 42.510 -0.165 0.000 2.699 149 c HN 0.787 nan 8.230 nan 0.000 0.669 150 Q N 2.331 122.041 119.800 -0.150 0.000 2.235 150 Q HA 0.331 4.671 4.340 -0.000 0.000 0.250 150 Q C -2.481 173.372 176.000 -0.245 0.000 0.909 150 Q CA -1.270 54.464 55.803 -0.115 0.000 0.910 150 Q CB 1.051 29.791 28.738 0.003 0.000 1.223 150 Q HN 0.435 nan 8.270 nan 0.000 0.432 151 P HA -0.057 nan 4.420 nan 0.000 0.268 151 P C -0.631 176.643 177.300 -0.044 0.000 1.205 151 P CA 0.152 63.187 63.100 -0.108 0.000 0.771 151 P CB 0.309 31.999 31.700 -0.017 0.000 0.858 152 W N 1.335 122.684 121.300 0.081 0.000 2.402 152 W HA -0.126 4.534 4.660 0.000 0.000 0.286 152 W C 2.393 179.098 176.519 0.309 0.000 1.221 152 W CA 1.562 59.026 57.345 0.198 0.000 1.257 152 W CB -1.082 28.458 29.460 0.133 0.000 1.120 152 W HN 0.342 nan 8.180 nan 0.000 0.551 153 S N -1.026 114.899 115.700 0.376 0.000 2.481 153 S HA -0.013 4.457 4.470 -0.000 0.000 0.231 153 S C 1.109 175.811 174.600 0.170 0.000 0.996 153 S CA 0.510 58.857 58.200 0.245 0.000 0.942 153 S CB -0.410 62.886 63.200 0.161 0.000 0.768 153 S HN 0.012 nan 8.310 nan 0.000 0.520 154 S N 0.184 115.989 115.700 0.175 0.000 2.610 154 S HA 0.519 4.988 4.470 -0.000 0.000 0.273 154 S C 0.587 175.249 174.600 0.102 0.000 1.274 154 S CA -0.729 57.530 58.200 0.100 0.000 1.023 154 S CB 0.660 63.895 63.200 0.058 0.000 0.962 154 S HN 0.321 nan 8.310 nan 0.000 0.523 155 M N 3.649 123.257 119.600 0.014 0.000 2.346 155 M HA 0.348 4.828 4.480 -0.000 0.000 0.280 155 M C -0.158 176.127 176.300 -0.025 0.000 1.075 155 M CA 0.232 55.512 55.300 -0.034 0.000 0.989 155 M CB -0.756 31.800 32.600 -0.072 0.000 1.447 155 M HN 0.666 nan 8.290 nan 0.000 0.511 156 I N -2.337 118.217 120.570 -0.027 0.000 2.730 156 I HA 0.464 4.634 4.170 -0.000 0.000 0.298 156 I C -2.078 173.979 176.117 -0.100 0.000 1.089 156 I CA -1.897 59.354 61.300 -0.082 0.000 1.041 156 I CB 2.636 40.594 38.000 -0.070 0.000 1.235 156 I HN -0.242 nan 8.210 nan 0.000 0.423 157 P HA -0.013 nan 4.420 nan 0.000 0.245 157 P C -0.250 176.726 177.300 -0.539 0.000 1.212 157 P CA 1.007 63.871 63.100 -0.393 0.000 0.774 157 P CB 0.061 31.456 31.700 -0.508 0.000 0.999 158 H N 0.172 119.224 119.070 -0.032 0.000 2.539 158 H HA 0.322 4.878 4.556 -0.000 0.000 0.332 158 H C -0.181 175.100 175.328 -0.079 0.000 1.031 158 H CA -0.646 55.361 56.048 -0.068 0.000 1.206 158 H CB 1.838 31.542 29.762 -0.096 0.000 1.446 158 H HN 0.118 nan 8.280 nan 0.000 0.496 159 E N 2.810 123.033 120.200 0.038 0.000 2.354 159 E HA 0.239 4.589 4.350 -0.000 0.000 0.269 159 E C -0.670 175.932 176.600 0.004 0.000 1.036 159 E CA -0.226 56.164 56.400 -0.016 0.000 0.876 159 E CB 0.647 30.343 29.700 -0.007 0.000 1.009 159 E HN 0.837 nan 8.360 nan 0.000 0.416 160 H N -0.811 118.222 119.070 -0.061 0.000 2.917 160 H HA 0.252 4.808 4.556 -0.000 0.000 0.299 160 H C -0.451 174.985 175.328 0.180 0.000 1.418 160 H CA -0.224 55.848 56.048 0.040 0.000 1.138 160 H CB 0.697 30.333 29.762 -0.209 0.000 1.830 160 H HN 0.273 nan 8.280 nan 0.000 0.514 161 S N -0.589 115.328 115.700 0.361 0.000 2.511 161 S HA 0.192 4.662 4.470 -0.000 0.000 0.214 161 S C -0.170 174.641 174.600 0.352 0.000 0.997 161 S CA -0.489 57.825 58.200 0.191 0.000 0.908 161 S CB -0.281 62.945 63.200 0.043 0.000 0.803 161 S HN 0.333 nan 8.310 nan 0.000 0.504 162 F N 3.255 123.682 119.950 0.795 0.000 2.502 162 F HA 0.411 4.938 4.527 -0.000 0.000 0.361 162 F C 0.302 176.478 175.800 0.627 0.000 1.157 162 F CA -0.417 58.075 58.000 0.819 0.000 1.096 162 F CB -0.296 39.161 39.000 0.762 0.000 1.141 162 F HN 0.081 nan 8.300 nan 0.000 0.579 163 L N 5.313 126.862 121.223 0.543 0.000 2.322 163 L HA 0.393 4.733 4.340 -0.000 0.000 0.269 163 L C -1.547 175.499 176.870 0.293 0.000 1.012 163 L CA -2.092 52.956 54.840 0.346 0.000 0.815 163 L CB 1.818 43.983 42.059 0.177 0.000 1.295 163 L HN 0.176 nan 8.230 nan 0.000 0.438 164 P HA -0.087 nan 4.420 nan 0.000 0.220 164 P C 1.188 178.547 177.300 0.098 0.000 1.148 164 P CA 0.942 64.121 63.100 0.132 0.000 0.803 164 P CB 0.292 32.049 31.700 0.095 0.000 0.782 165 S N -1.435 114.306 115.700 0.069 0.000 2.507 165 S HA -0.027 4.443 4.470 -0.000 0.000 0.235 165 S C 1.610 176.177 174.600 -0.056 0.000 0.988 165 S CA 1.100 59.307 58.200 0.012 0.000 0.944 165 S CB -0.506 62.700 63.200 0.009 0.000 0.762 165 S HN 0.173 nan 8.310 nan 0.000 0.526 166 S N -0.572 115.051 115.700 -0.128 0.000 2.559 166 S HA 0.270 4.740 4.470 -0.000 0.000 0.226 166 S C -0.349 173.921 174.600 -0.549 0.000 1.030 166 S CA -0.294 57.683 58.200 -0.370 0.000 0.956 166 S CB 0.248 63.122 63.200 -0.544 0.000 0.900 166 S HN 0.504 nan 8.310 nan 0.000 0.510 167 Y N 2.082 122.400 120.300 0.030 0.000 2.480 167 Y HA 0.431 4.981 4.550 -0.000 0.000 0.356 167 Y C 0.640 176.538 175.900 -0.003 0.000 0.922 167 Y CA -1.138 56.975 58.100 0.021 0.000 1.146 167 Y CB -0.561 37.917 38.460 0.029 0.000 1.185 167 Y HN 0.059 nan 8.280 nan 0.000 0.624 168 R N 0.632 121.175 120.500 0.072 0.000 2.480 168 R HA 0.415 4.755 4.340 -0.000 0.000 0.303 168 R C 1.403 177.734 176.300 0.052 0.000 0.985 168 R CA 0.781 56.910 56.100 0.048 0.000 1.051 168 R CB -1.092 29.219 30.300 0.018 0.000 0.935 168 R HN 1.186 nan 8.270 nan 0.000 0.410 169 G N -0.196 108.626 108.800 0.038 0.000 2.258 169 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.233 169 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.233 169 G C 1.265 176.170 174.900 0.008 0.000 1.006 169 G CA 0.876 45.989 45.100 0.022 0.000 0.620 169 G HN 1.688 nan 8.290 nan 0.000 0.511 170 K N 0.753 121.163 120.400 0.018 0.000 2.546 170 K HA 0.488 4.808 4.320 -0.000 0.000 0.198 170 K C 0.901 177.432 176.600 -0.115 0.000 1.028 170 K CA 1.400 57.661 56.287 -0.043 0.000 1.150 170 K CB -0.724 31.747 32.500 -0.050 0.000 0.876 170 K HN 1.439 nan 8.250 nan 0.000 0.508 171 D N -0.207 120.148 120.400 -0.074 0.000 2.886 171 D HA -0.182 4.457 4.640 -0.000 0.000 0.221 171 D C -0.488 175.729 176.300 -0.139 0.000 1.227 171 D CA 0.425 54.379 54.000 -0.076 0.000 0.746 171 D CB -1.655 39.098 40.800 -0.078 0.000 0.935 171 D HN 0.520 nan 8.370 nan 0.000 0.399 172 L N 2.336 123.434 121.223 -0.209 0.000 2.466 172 L HA 0.195 4.535 4.340 -0.000 0.000 0.248 172 L C 0.760 177.549 176.870 -0.136 0.000 1.240 172 L CA -0.394 54.159 54.840 -0.478 0.000 1.180 172 L CB 0.124 41.801 42.059 -0.637 0.000 1.413 172 L HN 0.193 nan 8.230 nan 0.000 0.406 173 Q N 0.618 120.456 119.800 0.063 0.000 2.333 173 Q HA 0.380 4.720 4.340 -0.000 0.000 0.266 173 Q C 0.607 176.656 176.000 0.082 0.000 1.053 173 Q CA -0.758 55.132 55.803 0.145 0.000 0.890 173 Q CB 1.416 30.256 28.738 0.170 0.000 1.337 173 Q HN 0.240 nan 8.270 nan 0.000 0.474 174 E N 1.359 121.519 120.200 -0.066 0.000 3.484 174 E HA -0.276 4.074 4.350 -0.000 0.000 0.416 174 E C 0.425 176.921 176.600 -0.174 0.000 1.593 174 E CA 1.957 58.189 56.400 -0.280 0.000 1.570 174 E CB -0.970 28.241 29.700 -0.816 0.000 1.551 174 E HN 0.918 nan 8.360 nan 0.000 0.437 175 N N 0.225 118.684 118.700 -0.401 0.000 2.536 175 N HA 0.045 4.785 4.740 -0.000 0.000 0.286 175 N C -0.952 174.492 175.510 -0.111 0.000 1.577 175 N CA -0.177 52.725 53.050 -0.247 0.000 0.883 175 N CB -0.345 38.000 38.487 -0.236 0.000 1.390 175 N HN 0.100 nan 8.380 nan 0.000 0.491 176 Y N 0.658 121.094 120.300 0.228 0.000 2.480 176 Y HA 0.180 4.730 4.550 -0.000 0.000 0.338 176 Y C 1.382 177.437 175.900 0.258 0.000 1.220 176 Y CA -1.028 57.186 58.100 0.191 0.000 1.430 176 Y CB 0.425 38.955 38.460 0.117 0.000 1.311 176 Y HN 0.093 nan 8.280 nan 0.000 0.575 177 c N 5.452 124.261 118.600 0.348 0.000 2.648 177 c HA 0.413 4.983 4.570 -0.000 0.000 0.419 177 c C 0.564 174.782 174.090 0.213 0.000 1.352 177 c CA -0.541 55.904 56.329 0.192 0.000 1.816 177 c CB -1.008 41.582 42.510 0.133 0.000 2.598 177 c HN 0.650 nan 8.230 nan 0.000 0.598 178 R N 2.245 122.725 120.500 -0.034 0.000 2.781 178 R HA 0.393 4.733 4.340 -0.000 0.000 0.269 178 R C -0.946 175.139 176.300 -0.358 0.000 1.025 178 R CA -0.682 55.320 56.100 -0.164 0.000 0.914 178 R CB 1.234 31.304 30.300 -0.384 0.000 1.236 178 R HN 0.626 nan 8.270 nan 0.000 0.465 179 N N 2.033 120.633 118.700 -0.167 0.000 2.733 179 N HA 0.169 4.909 4.740 -0.000 0.000 0.271 179 N C -1.877 173.615 175.510 -0.029 0.000 1.720 179 N CA -1.632 51.428 53.050 0.017 0.000 0.803 179 N CB 0.776 39.318 38.487 0.093 0.000 1.208 179 N HN 0.204 nan 8.380 nan 0.000 0.498 180 P HA -0.138 nan 4.420 nan 0.000 0.217 180 P C 0.301 177.560 177.300 -0.070 0.000 1.148 180 P CA 1.060 63.992 63.100 -0.281 0.000 0.828 180 P CB 0.444 31.700 31.700 -0.740 0.000 0.783 181 R N -0.424 120.122 120.500 0.077 0.000 2.694 181 R HA 0.302 4.642 4.340 -0.000 0.000 0.334 181 R C 0.872 177.242 176.300 0.116 0.000 1.143 181 R CA 0.102 56.297 56.100 0.157 0.000 1.073 181 R CB -0.447 29.994 30.300 0.235 0.000 1.366 181 R HN 0.078 nan 8.270 nan 0.000 0.577 182 G N 2.746 111.599 108.800 0.089 0.000 2.425 182 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.290 182 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.290 182 G C 0.016 174.949 174.900 0.056 0.000 0.863 182 G CA 0.839 45.980 45.100 0.068 0.000 1.047 182 G HN 0.624 nan 8.290 nan 0.000 0.495 183 E N -0.135 120.100 120.200 0.058 0.000 2.283 183 E HA 0.498 4.848 4.350 -0.000 0.000 0.271 183 E C -0.180 176.417 176.600 -0.005 0.000 1.031 183 E CA -1.120 55.288 56.400 0.013 0.000 0.868 183 E CB 1.231 30.914 29.700 -0.030 0.000 1.094 183 E HN 0.101 nan 8.360 nan 0.000 0.401 184 E N 0.719 120.906 120.200 -0.022 0.000 2.481 184 E HA 0.143 4.493 4.350 -0.000 0.000 0.263 184 E C 0.783 177.354 176.600 -0.048 0.000 0.992 184 E CA 1.240 57.624 56.400 -0.027 0.000 0.938 184 E CB 0.855 30.536 29.700 -0.032 0.000 0.933 184 E HN 0.922 nan 8.360 nan 0.000 0.453 185 G N 1.000 109.780 108.800 -0.034 0.000 2.380 185 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.197 185 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.197 185 G C 0.661 175.560 174.900 -0.003 0.000 1.001 185 G CA 0.106 45.180 45.100 -0.043 0.000 0.668 185 G HN 1.169 nan 8.290 nan 0.000 0.483 186 G N 0.281 109.093 108.800 0.021 0.000 2.750 186 G HA2 0.104 4.064 3.960 -0.000 0.000 0.228 186 G HA3 0.104 4.064 3.960 -0.000 0.000 0.228 186 G C -1.998 172.965 174.900 0.105 0.000 1.367 186 G CA 0.137 45.256 45.100 0.031 0.000 0.871 186 G HN 0.903 nan 8.290 nan 0.000 0.560 187 P HA 0.264 nan 4.420 nan 0.000 0.266 187 P C 0.236 177.607 177.300 0.118 0.000 1.193 187 P CA 1.112 64.231 63.100 0.031 0.000 0.770 187 P CB 0.224 31.872 31.700 -0.088 0.000 0.836 188 W N 1.363 122.627 121.300 -0.059 0.000 2.940 188 W HA 0.641 5.301 4.660 -0.000 0.000 0.394 188 W C -1.605 174.848 176.519 -0.109 0.000 1.155 188 W CA -0.888 56.385 57.345 -0.120 0.000 1.165 188 W CB 0.360 29.685 29.460 -0.224 0.000 1.492 188 W HN 0.700 nan 8.180 nan 0.000 0.593 189 c N -0.984 117.542 118.600 -0.124 0.000 3.275 189 c HA 0.655 5.225 4.570 -0.000 0.000 0.345 189 c C -1.107 172.739 174.090 -0.407 0.000 1.257 189 c CA -0.996 54.936 56.329 -0.661 0.000 1.203 189 c CB 0.537 42.746 42.510 -0.501 0.000 1.492 189 c HN 0.515 nan 8.230 nan 0.000 0.484 190 F N 2.455 122.144 119.950 -0.437 0.000 2.456 190 F HA 0.517 5.044 4.527 -0.000 0.000 0.358 190 F C 1.561 177.272 175.800 -0.149 0.000 1.095 190 F CA 0.821 58.712 58.000 -0.181 0.000 1.216 190 F CB 1.198 40.059 39.000 -0.232 0.000 1.125 190 F HN 0.883 nan 8.300 nan 0.000 0.549 191 T N -1.074 113.545 114.554 0.108 0.000 2.913 191 T HA 0.236 4.586 4.350 -0.000 0.000 0.287 191 T C 1.015 175.822 174.700 0.179 0.000 1.008 191 T CA -0.301 61.853 62.100 0.090 0.000 1.067 191 T CB 1.183 70.088 68.868 0.063 0.000 0.996 191 T HN 0.625 nan 8.240 nan 0.000 0.513 192 S N 1.453 117.202 115.700 0.082 0.000 2.607 192 S HA 0.029 4.499 4.470 -0.000 0.000 0.224 192 S C 0.749 175.381 174.600 0.053 0.000 0.969 192 S CA -0.467 57.763 58.200 0.050 0.000 0.927 192 S CB -0.546 62.658 63.200 0.006 0.000 0.772 192 S HN 0.785 nan 8.310 nan 0.000 0.533 193 N N 2.638 121.402 118.700 0.107 0.000 2.420 193 N HA 0.281 5.021 4.740 -0.000 0.000 0.249 193 N C -2.222 173.389 175.510 0.168 0.000 1.033 193 N CA -2.051 51.054 53.050 0.091 0.000 0.944 193 N CB 1.554 40.083 38.487 0.069 0.000 1.113 193 N HN -0.056 nan 8.380 nan 0.000 0.502 194 P HA -0.124 nan 4.420 nan 0.000 0.216 194 P C 0.381 177.770 177.300 0.148 0.000 1.150 194 P CA 1.378 64.477 63.100 -0.001 0.000 0.843 194 P CB 0.358 32.026 31.700 -0.054 0.000 0.787 195 E N -1.308 118.945 120.200 0.088 0.000 2.511 195 E HA 0.021 4.371 4.350 -0.000 0.000 0.196 195 E C -0.323 176.304 176.600 0.045 0.000 1.066 195 E CA 0.186 56.623 56.400 0.061 0.000 0.871 195 E CB 0.108 29.825 29.700 0.028 0.000 0.863 195 E HN 0.041 nan 8.360 nan 0.000 0.520 196 V N 0.997 120.954 119.914 0.072 0.000 2.439 196 V HA 0.198 4.318 4.120 -0.000 0.000 0.277 196 V C 0.734 176.704 176.094 -0.208 0.000 1.008 196 V CA -0.720 61.555 62.300 -0.043 0.000 0.846 196 V CB 1.344 33.161 31.823 -0.010 0.000 1.031 196 V HN 0.060 nan 8.190 nan 0.000 0.441 197 R N 3.364 123.555 120.500 -0.515 0.000 2.103 197 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 197 R C 0.337 176.312 176.300 -0.542 0.000 1.132 197 R CA 2.160 57.626 56.100 -1.058 0.000 0.925 197 R CB 0.099 29.922 30.300 -0.794 0.000 0.842 197 R HN 0.750 nan 8.270 nan 0.000 0.430 198 Y N -2.207 118.010 120.300 -0.139 0.000 2.609 198 Y HA 0.689 5.239 4.550 -0.000 0.000 0.342 198 Y C -1.225 174.620 175.900 -0.092 0.000 1.058 198 Y CA -2.184 55.843 58.100 -0.122 0.000 1.055 198 Y CB 1.047 39.353 38.460 -0.257 0.000 1.292 198 Y HN 0.189 nan 8.280 nan 0.000 0.476 199 E N 0.699 121.049 120.200 0.249 0.000 2.388 199 E HA 0.565 4.915 4.350 -0.000 0.000 0.280 199 E C -1.587 175.089 176.600 0.127 0.000 1.019 199 E CA -1.079 55.412 56.400 0.152 0.000 0.806 199 E CB 2.752 32.502 29.700 0.083 0.000 1.246 199 E HN 0.863 nan 8.360 nan 0.000 0.443 200 V N -0.227 119.735 119.914 0.080 0.000 3.133 200 V HA 0.493 4.613 4.120 -0.000 0.000 0.305 200 V C 0.104 176.228 176.094 0.050 0.000 1.084 200 V CA -0.556 61.796 62.300 0.087 0.000 1.089 200 V CB 0.630 32.471 31.823 0.031 0.000 1.073 200 V HN 0.725 nan 8.190 nan 0.000 0.477 201 c N 1.714 120.332 118.600 0.030 0.000 2.397 201 c HA 0.460 5.030 4.570 -0.000 0.000 0.343 201 c C 0.342 174.411 174.090 -0.035 0.000 1.188 201 c CA -0.281 56.044 56.329 -0.006 0.000 1.992 201 c CB 0.826 43.325 42.510 -0.017 0.000 2.358 201 c HN 0.953 nan 8.230 nan 0.000 0.518 202 D N 1.951 122.330 120.400 -0.035 0.000 2.551 202 D HA 0.318 4.958 4.640 -0.000 0.000 0.223 202 D C -0.363 175.891 176.300 -0.076 0.000 1.144 202 D CA 0.341 54.314 54.000 -0.045 0.000 1.025 202 D CB -0.233 40.551 40.800 -0.026 0.000 1.085 202 D HN 0.375 nan 8.370 nan 0.000 0.506 203 I N 4.252 124.749 120.570 -0.122 0.000 2.354 203 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 203 I C -1.795 174.235 176.117 -0.144 0.000 1.007 203 I CA -2.035 59.155 61.300 -0.184 0.000 1.167 203 I CB 1.684 39.452 38.000 -0.388 0.000 1.320 203 I HN 0.055 nan 8.210 nan 0.000 0.458 204 P HA -0.046 nan 4.420 nan 0.000 0.265 204 P C -0.857 176.405 177.300 -0.063 0.000 1.187 204 P CA -0.080 62.980 63.100 -0.066 0.000 0.766 204 P CB 0.678 32.350 31.700 -0.046 0.000 0.820 205 Q N 1.366 121.139 119.800 -0.044 0.000 2.293 205 Q HA 0.084 4.424 4.340 -0.000 0.000 0.251 205 Q C 1.196 177.184 176.000 -0.020 0.000 0.930 205 Q CA -0.112 55.671 55.803 -0.032 0.000 0.893 205 Q CB 1.017 29.740 28.738 -0.025 0.000 1.215 205 Q HN 0.538 nan 8.270 nan 0.000 0.425 206 c N 0.833 119.426 118.600 -0.011 0.000 2.419 206 c HA -0.083 4.487 4.570 -0.000 0.000 0.281 206 c C 1.461 175.548 174.090 -0.004 0.000 1.336 206 c CA 0.814 57.141 56.329 -0.004 0.000 1.770 206 c CB -0.687 41.826 42.510 0.005 0.000 1.929 206 c HN 0.736 nan 8.230 nan 0.000 0.509 207 S N 0.975 116.671 115.700 -0.006 0.000 3.170 207 S HA 0.471 4.941 4.470 -0.000 0.000 0.257 207 S C -0.630 173.965 174.600 -0.007 0.000 1.284 207 S CA -0.066 58.131 58.200 -0.005 0.000 0.973 207 S CB -0.414 62.784 63.200 -0.003 0.000 1.330 207 S HN 0.649 nan 8.310 nan 0.000 0.493 208 E N 1.890 122.085 120.200 -0.008 0.000 2.646 208 E HA 0.307 4.656 4.350 -0.000 0.000 0.336 208 E C -1.020 175.575 176.600 -0.008 0.000 1.027 208 E CA -0.374 56.020 56.400 -0.009 0.000 0.765 208 E CB 1.591 31.283 29.700 -0.013 0.000 1.545 208 E HN 0.510 nan 8.360 nan 0.000 0.382 209 V N 0.000 119.910 119.914 -0.006 0.000 2.409 209 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 209 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 209 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556