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 1ezj_1_A DATA FIRST_RESID 2 DATA SEQUENCE ENTSSMKEMA TLLTSLGVIQ SAQEFESSRD ASYVFARRAL KSANYAEMTF DATA SEQUENCE NVCGLILSAE KSSARKVDEN KQLLKQIQES VESFRDIYKR FSEYQKEQNS DATA SEQUENCE LLMSNLSTLH IITD 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.601 176.600 0.002 0.000 1.382 2 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 2 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 3 N N -0.118 118.587 118.700 0.009 0.000 2.519 3 N HA 0.136 4.871 4.740 -0.008 0.000 0.291 3 N C -0.479 175.047 175.510 0.026 0.000 1.107 3 N CA 0.234 53.293 53.050 0.014 0.000 0.904 3 N CB 1.565 40.059 38.487 0.011 0.000 1.500 3 N HN 0.007 nan 8.380 nan 0.000 0.510 4 T N 0.783 115.353 114.554 0.026 0.000 3.129 4 T HA -0.005 4.340 4.350 -0.008 0.000 0.251 4 T C 1.430 176.157 174.700 0.045 0.000 1.117 4 T CA 1.023 63.146 62.100 0.038 0.000 1.034 4 T CB -0.071 68.814 68.868 0.029 0.000 0.968 4 T HN 0.571 nan 8.240 nan 0.000 0.526 5 S N 1.153 116.873 115.700 0.034 0.000 2.343 5 S HA -0.122 4.343 4.470 -0.008 0.000 0.219 5 S C 2.395 177.018 174.600 0.038 0.000 1.033 5 S CA 2.232 60.450 58.200 0.030 0.000 1.014 5 S CB -0.652 62.560 63.200 0.021 0.000 0.915 5 S HN 0.764 nan 8.310 nan 0.000 0.435 6 S N 1.388 117.113 115.700 0.041 0.000 2.382 6 S HA -0.072 4.393 4.470 -0.008 0.000 0.228 6 S C 2.035 176.682 174.600 0.078 0.000 1.027 6 S CA 1.451 59.677 58.200 0.044 0.000 0.991 6 S CB -0.699 62.525 63.200 0.039 0.000 0.823 6 S HN 0.553 nan 8.310 nan 0.000 0.469 7 M N 1.359 121.032 119.600 0.122 0.000 2.108 7 M HA -0.087 4.389 4.480 -0.008 0.000 0.261 7 M C 2.429 178.858 176.300 0.215 0.000 1.066 7 M CA 1.573 57.017 55.300 0.240 0.000 1.107 7 M CB -0.422 32.298 32.600 0.201 0.000 1.356 7 M HN 0.306 nan 8.290 nan 0.000 0.406 8 K N 0.010 120.482 120.400 0.119 0.000 2.057 8 K HA -0.202 4.113 4.320 -0.008 0.000 0.206 8 K C 1.931 178.554 176.600 0.039 0.000 1.050 8 K CA 1.491 57.827 56.287 0.083 0.000 0.935 8 K CB -0.201 32.330 32.500 0.053 0.000 0.715 8 K HN 0.391 nan 8.250 nan 0.000 0.439 9 E N 0.652 120.863 120.200 0.019 0.000 2.106 9 E HA -0.219 4.127 4.350 -0.008 0.000 0.192 9 E C 2.038 178.601 176.600 -0.062 0.000 0.984 9 E CA 0.883 57.275 56.400 -0.013 0.000 0.806 9 E CB 0.048 29.744 29.700 -0.008 0.000 0.750 9 E HN 0.074 nan 8.360 nan 0.000 0.458 10 M N 1.074 120.617 119.600 -0.095 0.000 2.077 10 M HA -0.037 4.438 4.480 -0.008 0.000 0.261 10 M C 2.121 178.173 176.300 -0.413 0.000 1.070 10 M CA 2.005 57.144 55.300 -0.269 0.000 1.125 10 M CB -0.626 31.756 32.600 -0.363 0.000 1.339 10 M HN 0.169 nan 8.290 nan 0.000 0.409 11 A N -1.074 121.541 122.820 -0.342 0.000 1.892 11 A HA -0.213 4.102 4.320 -0.008 0.000 0.218 11 A C 2.250 179.774 177.584 -0.100 0.000 1.188 11 A CA 2.591 54.519 52.037 -0.182 0.000 0.631 11 A CB -1.547 17.555 19.000 0.170 0.000 0.822 11 A HN 0.593 nan 8.150 nan 0.000 0.447 12 T N -0.244 114.273 114.554 -0.061 0.000 2.708 12 T HA -0.121 4.224 4.350 -0.008 0.000 0.266 12 T C 1.849 176.515 174.700 -0.057 0.000 1.037 12 T CA 1.522 63.599 62.100 -0.039 0.000 1.146 12 T CB -0.371 68.484 68.868 -0.022 0.000 0.865 12 T HN 0.286 nan 8.240 nan 0.000 0.435 13 L N 0.974 122.150 121.223 -0.080 0.000 2.017 13 L HA 0.038 4.373 4.340 -0.008 0.000 0.208 13 L C 2.206 179.028 176.870 -0.079 0.000 1.073 13 L CA 1.554 56.350 54.840 -0.073 0.000 0.745 13 L CB -0.721 41.290 42.059 -0.080 0.000 0.894 13 L HN 0.262 nan 8.230 nan 0.000 0.432 14 L N -1.445 119.702 121.223 -0.127 0.000 2.079 14 L HA -0.234 4.102 4.340 -0.008 0.000 0.210 14 L C 2.292 179.135 176.870 -0.045 0.000 1.081 14 L CA 1.668 56.451 54.840 -0.095 0.000 0.752 14 L CB -0.988 40.982 42.059 -0.148 0.000 0.896 14 L HN 0.305 nan 8.230 nan 0.000 0.433 15 T N -1.164 113.363 114.554 -0.045 0.000 2.737 15 T HA -0.134 4.212 4.350 -0.008 0.000 0.265 15 T C 2.098 176.789 174.700 -0.016 0.000 1.038 15 T CA 1.612 63.700 62.100 -0.020 0.000 1.144 15 T CB -0.088 68.772 68.868 -0.014 0.000 0.866 15 T HN 0.269 nan 8.240 nan 0.000 0.434 16 S N 1.407 117.095 115.700 -0.021 0.000 2.419 16 S HA 0.071 4.536 4.470 -0.008 0.000 0.233 16 S C 1.802 176.394 174.600 -0.013 0.000 1.016 16 S CA 0.751 58.941 58.200 -0.015 0.000 0.974 16 S CB -0.335 62.854 63.200 -0.018 0.000 0.786 16 S HN 0.360 nan 8.310 nan 0.000 0.492 17 L N 0.391 121.604 121.223 -0.016 0.000 2.558 17 L HA 0.210 4.546 4.340 -0.008 0.000 0.225 17 L C 1.730 178.599 176.870 -0.003 0.000 1.128 17 L CA 0.393 55.227 54.840 -0.011 0.000 0.868 17 L CB -0.359 41.691 42.059 -0.015 0.000 1.006 17 L HN 0.494 nan 8.230 nan 0.000 0.454 18 G N -0.523 108.276 108.800 -0.001 0.000 2.159 18 G HA2 -0.279 3.677 3.960 -0.008 0.000 0.256 18 G HA3 -0.279 3.677 3.960 -0.008 0.000 0.256 18 G C 0.775 175.684 174.900 0.016 0.000 0.977 18 G CA 0.428 45.532 45.100 0.006 0.000 0.652 18 G HN 0.131 nan 8.290 nan 0.000 0.531 19 V N 0.794 120.720 119.914 0.021 0.000 2.427 19 V HA 0.136 4.252 4.120 -0.008 0.000 0.248 19 V C 1.653 177.786 176.094 0.064 0.000 1.051 19 V CA 2.153 64.482 62.300 0.048 0.000 1.048 19 V CB -0.404 31.452 31.823 0.055 0.000 0.666 19 V HN 0.790 nan 8.190 nan 0.000 0.456 20 I N -2.168 118.425 120.570 0.039 0.000 2.892 20 I HA 0.405 4.571 4.170 -0.008 0.000 0.306 20 I C 1.046 177.167 176.117 0.007 0.000 1.078 20 I CA -0.801 60.512 61.300 0.022 0.000 1.032 20 I CB 1.962 39.967 38.000 0.009 0.000 1.229 20 I HN 0.116 nan 8.210 nan 0.000 0.435 21 Q N 2.414 122.212 119.800 -0.002 0.000 2.269 21 Q HA 0.148 4.483 4.340 -0.008 0.000 0.201 21 Q C 0.141 176.139 176.000 -0.003 0.000 0.946 21 Q CA 0.703 56.504 55.803 -0.002 0.000 0.877 21 Q CB 0.169 28.904 28.738 -0.004 0.000 0.963 21 Q HN 0.821 nan 8.270 nan 0.000 0.472 22 S N -1.857 113.840 115.700 -0.004 0.000 2.537 22 S HA 0.702 5.167 4.470 -0.008 0.000 0.270 22 S C 0.245 174.853 174.600 0.014 0.000 1.142 22 S CA -0.495 57.705 58.200 0.001 0.000 0.870 22 S CB 1.484 64.682 63.200 -0.003 0.000 1.112 22 S HN 0.189 nan 8.310 nan 0.000 0.466 23 A N 1.894 124.730 122.820 0.026 0.000 1.902 23 A HA -0.161 4.155 4.320 -0.008 0.000 0.217 23 A C 2.225 179.858 177.584 0.082 0.000 1.181 23 A CA 1.965 54.039 52.037 0.062 0.000 0.623 23 A CB -1.286 17.745 19.000 0.052 0.000 0.818 23 A HN 1.075 nan 8.150 nan 0.000 0.443 24 Q N -0.026 119.796 119.800 0.037 0.000 2.197 24 Q HA -0.264 4.072 4.340 -0.008 0.000 0.207 24 Q C 1.825 177.820 176.000 -0.009 0.000 0.984 24 Q CA 1.887 57.700 55.803 0.015 0.000 0.869 24 Q CB -0.554 28.183 28.738 -0.002 0.000 0.906 24 Q HN 0.818 nan 8.270 nan 0.000 0.426 25 E N 0.095 120.286 120.200 -0.015 0.000 2.110 25 E HA -0.224 4.121 4.350 -0.008 0.000 0.193 25 E C 1.596 178.125 176.600 -0.118 0.000 0.988 25 E CA 0.998 57.355 56.400 -0.072 0.000 0.804 25 E CB -0.249 29.407 29.700 -0.073 0.000 0.745 25 E HN 0.491 nan 8.360 nan 0.000 0.458 26 F N 2.211 122.054 119.950 -0.179 0.000 2.000 26 F HA -0.055 4.467 4.527 -0.008 0.000 0.295 26 F C 0.892 176.638 175.800 -0.091 0.000 1.159 26 F CA 1.337 59.228 58.000 -0.182 0.000 1.171 26 F CB -0.601 38.379 39.000 -0.035 0.000 0.971 26 F HN -0.081 nan 8.300 nan 0.000 0.479 27 E N 0.298 120.338 120.200 -0.267 0.000 2.428 27 E HA 0.164 4.510 4.350 -0.008 0.000 0.257 27 E C 1.108 177.585 176.600 -0.205 0.000 1.197 27 E CA 0.736 56.939 56.400 -0.327 0.000 0.974 27 E CB 0.555 30.203 29.700 -0.087 0.000 0.976 27 E HN 0.544 nan 8.360 nan 0.000 0.463 28 S N 0.482 116.081 115.700 -0.168 0.000 1.991 28 S HA -0.295 4.170 4.470 -0.008 0.000 0.246 28 S C 0.793 175.321 174.600 -0.119 0.000 0.933 28 S CA 1.300 59.430 58.200 -0.116 0.000 1.899 28 S CB -1.726 61.424 63.200 -0.083 0.000 1.228 28 S HN 0.905 nan 8.310 nan 0.000 0.496 29 S N 3.125 118.740 115.700 -0.142 0.000 2.806 29 S HA 0.004 4.469 4.470 -0.008 0.000 0.334 29 S C 1.195 175.750 174.600 -0.075 0.000 1.226 29 S CA 0.947 59.074 58.200 -0.121 0.000 1.017 29 S CB 0.136 63.215 63.200 -0.201 0.000 0.712 29 S HN 1.058 nan 8.310 nan 0.000 0.491 30 R N 2.835 123.310 120.500 -0.041 0.000 2.334 30 R HA 0.170 4.506 4.340 -0.008 0.000 0.220 30 R C 0.227 176.535 176.300 0.013 0.000 0.917 30 R CA -0.092 55.993 56.100 -0.025 0.000 1.073 30 R CB -0.213 30.073 30.300 -0.023 0.000 1.056 30 R HN 0.654 nan 8.270 nan 0.000 0.506 31 D N 1.280 121.718 120.400 0.063 0.000 2.450 31 D HA -0.024 4.612 4.640 -0.008 0.000 0.247 31 D C 0.926 177.308 176.300 0.136 0.000 1.162 31 D CA 0.477 54.566 54.000 0.147 0.000 0.879 31 D CB 1.477 42.471 40.800 0.323 0.000 1.163 31 D HN 0.235 nan 8.370 nan 0.000 0.472 32 A N 4.015 126.897 122.820 0.103 0.000 1.903 32 A HA -0.226 4.090 4.320 -0.008 0.000 0.219 32 A C 2.377 180.072 177.584 0.185 0.000 1.191 32 A CA 2.029 54.135 52.037 0.115 0.000 0.638 32 A CB -0.621 18.471 19.000 0.154 0.000 0.823 32 A HN 0.673 nan 8.150 nan 0.000 0.451 33 S N -1.287 114.484 115.700 0.119 0.000 2.365 33 S HA -0.203 4.262 4.470 -0.008 0.000 0.225 33 S C 1.825 176.388 174.600 -0.061 0.000 1.039 33 S CA 1.878 60.076 58.200 -0.003 0.000 1.033 33 S CB -0.636 62.442 63.200 -0.204 0.000 0.887 33 S HN 0.692 nan 8.310 nan 0.000 0.447 34 Y N 1.020 121.368 120.300 0.080 0.000 2.314 34 Y HA -0.043 4.502 4.550 -0.008 0.000 0.293 34 Y C 2.431 178.279 175.900 -0.086 0.000 1.129 34 Y CA 0.363 58.470 58.100 0.012 0.000 1.201 34 Y CB -0.611 37.815 38.460 -0.056 0.000 0.999 34 Y HN 0.041 nan 8.280 nan 0.000 0.541 35 V N -0.577 119.362 119.914 0.042 0.000 2.261 35 V HA -0.319 3.796 4.120 -0.008 0.000 0.246 35 V C 1.974 178.007 176.094 -0.103 0.000 1.047 35 V CA 1.909 64.146 62.300 -0.106 0.000 1.015 35 V CB -0.799 30.891 31.823 -0.222 0.000 0.642 35 V HN 0.322 nan 8.190 nan 0.000 0.446 36 F N 0.396 120.349 119.950 0.006 0.000 2.171 36 F HA -0.140 4.383 4.527 -0.008 0.000 0.300 36 F C 2.425 178.240 175.800 0.025 0.000 1.090 36 F CA 1.216 59.224 58.000 0.013 0.000 1.293 36 F CB -0.514 38.474 39.000 -0.019 0.000 1.013 36 F HN 0.102 nan 8.300 nan 0.000 0.486 37 A N 0.369 123.310 122.820 0.202 0.000 1.902 37 A HA -0.185 4.131 4.320 -0.008 0.000 0.217 37 A C 2.266 179.965 177.584 0.191 0.000 1.181 37 A CA 1.480 53.635 52.037 0.195 0.000 0.623 37 A CB -0.590 18.563 19.000 0.256 0.000 0.818 37 A HN 0.281 nan 8.150 nan 0.000 0.443 38 R N -0.728 119.822 120.500 0.083 0.000 2.073 38 R HA -0.095 4.240 4.340 -0.008 0.000 0.234 38 R C 2.440 178.772 176.300 0.054 0.000 1.134 38 R CA 1.556 57.670 56.100 0.023 0.000 0.952 38 R CB -0.359 29.858 30.300 -0.139 0.000 0.850 38 R HN 0.483 nan 8.270 nan 0.000 0.433 39 R N 0.355 120.883 120.500 0.048 0.000 2.127 39 R HA -0.104 4.231 4.340 -0.008 0.000 0.238 39 R C 2.300 178.664 176.300 0.107 0.000 1.134 39 R CA 1.375 57.517 56.100 0.069 0.000 0.975 39 R CB -0.334 30.020 30.300 0.089 0.000 0.865 39 R HN 0.232 nan 8.270 nan 0.000 0.447 40 A N 1.013 123.916 122.820 0.137 0.000 1.898 40 A HA -0.086 4.229 4.320 -0.008 0.000 0.216 40 A C 2.130 179.758 177.584 0.074 0.000 1.181 40 A CA 1.001 53.107 52.037 0.115 0.000 0.620 40 A CB -0.367 18.704 19.000 0.120 0.000 0.819 40 A HN 0.161 nan 8.150 nan 0.000 0.442 41 L N -0.157 121.122 121.223 0.094 0.000 2.093 41 L HA -0.136 4.200 4.340 -0.008 0.000 0.208 41 L C 2.091 178.990 176.870 0.048 0.000 1.085 41 L CA 1.674 56.562 54.840 0.079 0.000 0.755 41 L CB -0.379 41.761 42.059 0.134 0.000 0.904 41 L HN 0.541 nan 8.230 nan 0.000 0.435 42 K N -0.296 120.131 120.400 0.046 0.000 2.627 42 K HA 0.167 4.483 4.320 -0.008 0.000 0.212 42 K C 0.016 176.621 176.600 0.009 0.000 1.041 42 K CA -0.095 56.206 56.287 0.024 0.000 1.205 42 K CB 0.093 32.604 32.500 0.019 0.000 0.936 42 K HN -0.004 nan 8.250 nan 0.000 0.489 43 S N 0.431 116.132 115.700 0.003 0.000 2.578 43 S HA 0.497 4.962 4.470 -0.008 0.000 0.283 43 S C 0.298 174.866 174.600 -0.053 0.000 1.195 43 S CA -0.571 57.618 58.200 -0.018 0.000 1.050 43 S CB 1.722 64.914 63.200 -0.013 0.000 1.012 43 S HN 0.456 nan 8.310 nan 0.000 0.511 44 A N 2.146 124.932 122.820 -0.057 0.000 2.551 44 A HA 0.381 4.697 4.320 -0.008 0.000 0.252 44 A C 0.298 177.835 177.584 -0.079 0.000 1.199 44 A CA -0.231 51.767 52.037 -0.065 0.000 0.972 44 A CB -0.130 18.852 19.000 -0.031 0.000 1.153 44 A HN 0.721 nan 8.150 nan 0.000 0.559 45 N N -2.064 116.587 118.700 -0.082 0.000 2.229 45 N HA 0.439 5.174 4.740 -0.008 0.000 0.298 45 N C -0.173 175.296 175.510 -0.069 0.000 1.114 45 N CA -0.574 52.456 53.050 -0.034 0.000 0.776 45 N CB 0.736 39.234 38.487 0.018 0.000 1.501 45 N HN 0.026 nan 8.380 nan 0.000 0.474 46 Y N 1.211 121.530 120.300 0.030 0.000 2.574 46 Y HA 0.110 4.656 4.550 -0.008 0.000 0.294 46 Y C 1.970 177.900 175.900 0.051 0.000 1.142 46 Y CA 1.101 59.223 58.100 0.038 0.000 1.314 46 Y CB -0.068 38.410 38.460 0.029 0.000 0.991 46 Y HN 0.750 nan 8.280 nan 0.000 0.555 47 A N -0.160 122.754 122.820 0.157 0.000 1.935 47 A HA -0.088 4.227 4.320 -0.008 0.000 0.214 47 A C 2.000 179.658 177.584 0.123 0.000 1.178 47 A CA 1.155 53.267 52.037 0.126 0.000 0.640 47 A CB -0.221 18.826 19.000 0.078 0.000 0.825 47 A HN 0.427 nan 8.150 nan 0.000 0.447 48 E N -0.825 119.418 120.200 0.072 0.000 2.076 48 E HA -0.126 4.219 4.350 -0.008 0.000 0.190 48 E C 2.076 178.770 176.600 0.157 0.000 0.979 48 E CA 0.952 57.398 56.400 0.077 0.000 0.807 48 E CB -0.267 29.440 29.700 0.012 0.000 0.761 48 E HN 0.523 nan 8.360 nan 0.000 0.454 49 M N 1.547 121.191 119.600 0.073 0.000 2.065 49 M HA -0.177 4.299 4.480 -0.008 0.000 0.259 49 M C 2.482 178.849 176.300 0.111 0.000 1.071 49 M CA 2.505 57.837 55.300 0.054 0.000 1.109 49 M CB -1.030 31.521 32.600 -0.080 0.000 1.313 49 M HN 0.175 nan 8.290 nan 0.000 0.408 50 T N -1.518 113.119 114.554 0.138 0.000 2.788 50 T HA -0.199 4.146 4.350 -0.008 0.000 0.268 50 T C 1.791 176.557 174.700 0.111 0.000 1.044 50 T CA 1.557 63.729 62.100 0.120 0.000 1.139 50 T CB -1.287 67.660 68.868 0.133 0.000 0.867 50 T HN 0.425 nan 8.240 nan 0.000 0.454 51 F N 3.162 123.129 119.950 0.029 0.000 2.075 51 F HA -0.074 4.448 4.527 -0.008 0.000 0.297 51 F C 2.189 177.997 175.800 0.013 0.000 1.113 51 F CA 1.597 59.613 58.000 0.025 0.000 1.218 51 F CB -0.460 38.575 39.000 0.058 0.000 0.984 51 F HN 0.063 nan 8.300 nan 0.000 0.472 52 N N 0.321 119.192 118.700 0.285 0.000 2.244 52 N HA -0.121 4.615 4.740 -0.008 0.000 0.183 52 N C 1.989 177.487 175.510 -0.021 0.000 1.016 52 N CA 1.491 54.684 53.050 0.239 0.000 0.866 52 N CB -0.389 38.305 38.487 0.344 0.000 0.980 52 N HN 0.260 nan 8.380 nan 0.000 0.430 53 V N 0.536 120.431 119.914 -0.032 0.000 2.453 53 V HA -0.190 3.926 4.120 -0.008 0.000 0.247 53 V C 2.544 178.517 176.094 -0.202 0.000 1.048 53 V CA 0.975 63.227 62.300 -0.080 0.000 1.049 53 V CB -0.539 31.268 31.823 -0.026 0.000 0.672 53 V HN 0.327 nan 8.190 nan 0.000 0.457 54 C N 0.885 120.035 119.300 -0.250 0.000 2.413 54 C HA -0.099 4.356 4.460 -0.008 0.000 0.276 54 C C 2.970 177.646 174.990 -0.523 0.000 1.236 54 C CA 1.112 59.939 59.018 -0.319 0.000 1.735 54 C CB -1.564 25.992 27.740 -0.307 0.000 2.031 54 C HN 0.684 nan 8.230 nan 0.000 0.474 55 G N -0.049 108.221 108.800 -0.883 0.000 2.422 55 G HA2 -0.202 3.754 3.960 -0.008 0.000 0.218 55 G HA3 -0.202 3.754 3.960 -0.008 0.000 0.218 55 G C 1.496 175.632 174.900 -1.273 0.000 1.146 55 G CA 0.991 45.085 45.100 -1.675 0.000 0.769 55 G HN 0.473 nan 8.290 nan 0.000 0.547 56 L N 0.805 121.608 121.223 -0.701 0.000 2.017 56 L HA 0.080 4.416 4.340 -0.008 0.000 0.208 56 L C 2.649 179.392 176.870 -0.211 0.000 1.073 56 L CA 1.371 56.058 54.840 -0.255 0.000 0.745 56 L CB -0.463 41.538 42.059 -0.096 0.000 0.894 56 L HN 0.275 nan 8.230 nan 0.000 0.432 57 I N -1.094 119.343 120.570 -0.222 0.000 2.252 57 I HA -0.310 3.855 4.170 -0.008 0.000 0.245 57 I C 2.358 178.384 176.117 -0.152 0.000 1.102 57 I CA 1.239 62.446 61.300 -0.155 0.000 1.385 57 I CB -0.314 37.606 38.000 -0.134 0.000 1.064 57 I HN 0.257 nan 8.210 nan 0.000 0.414 58 L N -0.279 120.818 121.223 -0.210 0.000 2.093 58 L HA -0.160 4.175 4.340 -0.008 0.000 0.208 58 L C 2.642 179.447 176.870 -0.108 0.000 1.085 58 L CA 1.011 55.755 54.840 -0.160 0.000 0.755 58 L CB -0.487 41.453 42.059 -0.198 0.000 0.904 58 L HN 0.160 nan 8.230 nan 0.000 0.435 59 S N -0.125 115.506 115.700 -0.115 0.000 2.368 59 S HA -0.123 4.343 4.470 -0.008 0.000 0.224 59 S C 2.211 176.802 174.600 -0.016 0.000 1.029 59 S CA 1.112 59.306 58.200 -0.010 0.000 0.988 59 S CB -0.193 63.062 63.200 0.092 0.000 0.838 59 S HN 0.487 nan 8.310 nan 0.000 0.462 60 A N 1.651 124.442 122.820 -0.048 0.000 1.858 60 A HA -0.190 4.125 4.320 -0.008 0.000 0.216 60 A C 2.045 179.610 177.584 -0.031 0.000 1.190 60 A CA 1.842 53.853 52.037 -0.044 0.000 0.617 60 A CB -0.775 18.188 19.000 -0.061 0.000 0.827 60 A HN 0.623 nan 8.150 nan 0.000 0.443 61 E N -0.373 119.802 120.200 -0.041 0.000 2.058 61 E HA -0.309 4.036 4.350 -0.008 0.000 0.194 61 E C 2.026 178.615 176.600 -0.018 0.000 0.997 61 E CA 1.835 58.216 56.400 -0.031 0.000 0.801 61 E CB -0.132 29.543 29.700 -0.041 0.000 0.746 61 E HN 0.413 nan 8.360 nan 0.000 0.450 62 K N 0.688 121.078 120.400 -0.016 0.000 2.057 62 K HA -0.119 4.196 4.320 -0.008 0.000 0.207 62 K C 2.275 178.880 176.600 0.008 0.000 1.049 62 K CA 1.780 58.066 56.287 -0.002 0.000 0.931 62 K CB -0.384 32.119 32.500 0.005 0.000 0.714 62 K HN 0.237 nan 8.250 nan 0.000 0.440 63 S N -0.881 114.826 115.700 0.013 0.000 2.368 63 S HA -0.139 4.326 4.470 -0.008 0.000 0.224 63 S C 2.219 176.830 174.600 0.018 0.000 1.029 63 S CA 1.556 59.769 58.200 0.023 0.000 0.988 63 S CB -0.712 62.508 63.200 0.034 0.000 0.838 63 S HN 0.307 nan 8.310 nan 0.000 0.462 64 S N 2.029 117.734 115.700 0.009 0.000 2.368 64 S HA 0.025 4.491 4.470 -0.008 0.000 0.225 64 S C 2.167 176.770 174.600 0.006 0.000 1.030 64 S CA 1.269 59.474 58.200 0.007 0.000 0.999 64 S CB -1.023 62.177 63.200 0.000 0.000 0.844 64 S HN 0.805 nan 8.310 nan 0.000 0.459 65 A N 1.961 124.783 122.820 0.003 0.000 1.940 65 A HA -0.100 4.215 4.320 -0.008 0.000 0.219 65 A C 2.286 179.874 177.584 0.006 0.000 1.176 65 A CA 1.428 53.467 52.037 0.003 0.000 0.631 65 A CB -0.641 18.359 19.000 -0.000 0.000 0.814 65 A HN 0.620 nan 8.150 nan 0.000 0.446 66 R N -0.308 120.198 120.500 0.010 0.000 2.081 66 R HA -0.118 4.218 4.340 -0.008 0.000 0.235 66 R C 2.157 178.465 176.300 0.013 0.000 1.131 66 R CA 1.667 57.775 56.100 0.012 0.000 0.960 66 R CB -0.303 30.006 30.300 0.016 0.000 0.856 66 R HN 0.540 nan 8.270 nan 0.000 0.436 67 K N 0.179 120.588 120.400 0.014 0.000 2.097 67 K HA -0.058 4.257 4.320 -0.008 0.000 0.205 67 K C 2.049 178.655 176.600 0.011 0.000 1.050 67 K CA 1.086 57.381 56.287 0.014 0.000 0.938 67 K CB -0.022 32.489 32.500 0.017 0.000 0.718 67 K HN -0.018 nan 8.250 nan 0.000 0.442 68 V N 1.620 121.539 119.914 0.009 0.000 2.515 68 V HA -0.221 3.895 4.120 -0.008 0.000 0.250 68 V C 1.844 177.942 176.094 0.007 0.000 1.058 68 V CA 1.988 64.292 62.300 0.007 0.000 1.064 68 V CB -0.420 31.405 31.823 0.005 0.000 0.675 68 V HN 0.343 nan 8.190 nan 0.000 0.461 69 D N -0.052 120.352 120.400 0.007 0.000 2.219 69 D HA -0.159 4.477 4.640 -0.008 0.000 0.205 69 D C 2.120 178.424 176.300 0.007 0.000 0.970 69 D CA 1.062 55.066 54.000 0.007 0.000 0.851 69 D CB 0.034 40.837 40.800 0.007 0.000 0.943 69 D HN 0.527 nan 8.370 nan 0.000 0.488 70 E N -0.291 119.914 120.200 0.009 0.000 2.072 70 E HA -0.125 4.220 4.350 -0.008 0.000 0.191 70 E C 1.876 178.481 176.600 0.008 0.000 0.985 70 E CA 0.755 57.160 56.400 0.009 0.000 0.801 70 E CB -0.111 29.595 29.700 0.010 0.000 0.750 70 E HN 0.452 nan 8.360 nan 0.000 0.452 71 N N 0.669 119.374 118.700 0.008 0.000 2.188 71 N HA -0.170 4.566 4.740 -0.008 0.000 0.184 71 N C 1.871 177.385 175.510 0.007 0.000 1.018 71 N CA 0.703 53.757 53.050 0.008 0.000 0.858 71 N CB -0.007 38.484 38.487 0.007 0.000 0.989 71 N HN 0.002 nan 8.380 nan 0.000 0.426 72 K N 1.187 121.591 120.400 0.007 0.000 2.057 72 K HA -0.165 4.151 4.320 -0.008 0.000 0.207 72 K C 1.982 178.586 176.600 0.007 0.000 1.049 72 K CA 1.154 57.445 56.287 0.007 0.000 0.931 72 K CB 0.177 32.680 32.500 0.006 0.000 0.714 72 K HN 0.043 nan 8.250 nan 0.000 0.440 73 Q N 0.682 120.486 119.800 0.007 0.000 2.084 73 Q HA -0.130 4.206 4.340 -0.008 0.000 0.202 73 Q C 2.241 178.245 176.000 0.007 0.000 0.978 73 Q CA 1.316 57.123 55.803 0.007 0.000 0.844 73 Q CB -0.256 28.485 28.738 0.007 0.000 0.898 73 Q HN 0.408 nan 8.270 nan 0.000 0.426 74 L N 0.023 121.251 121.223 0.007 0.000 2.083 74 L HA -0.178 4.157 4.340 -0.008 0.000 0.209 74 L C 2.356 179.232 176.870 0.009 0.000 1.083 74 L CA 0.721 55.566 54.840 0.008 0.000 0.752 74 L CB -0.376 41.688 42.059 0.008 0.000 0.899 74 L HN 0.183 nan 8.230 nan 0.000 0.433 75 L N -0.771 120.457 121.223 0.009 0.000 2.093 75 L HA -0.169 4.166 4.340 -0.008 0.000 0.208 75 L C 2.659 179.536 176.870 0.012 0.000 1.085 75 L CA 0.884 55.730 54.840 0.010 0.000 0.755 75 L CB -0.389 41.675 42.059 0.009 0.000 0.904 75 L HN 0.153 nan 8.230 nan 0.000 0.435 76 K N 0.044 120.450 120.400 0.011 0.000 2.097 76 K HA -0.147 4.169 4.320 -0.008 0.000 0.205 76 K C 2.047 178.655 176.600 0.013 0.000 1.050 76 K CA 1.262 57.556 56.287 0.011 0.000 0.938 76 K CB -0.293 32.213 32.500 0.010 0.000 0.718 76 K HN 0.464 nan 8.250 nan 0.000 0.442 77 Q N 0.238 120.045 119.800 0.012 0.000 2.084 77 Q HA -0.044 4.292 4.340 -0.008 0.000 0.202 77 Q C 2.281 178.292 176.000 0.017 0.000 0.978 77 Q CA 1.089 56.899 55.803 0.012 0.000 0.844 77 Q CB -0.157 28.586 28.738 0.008 0.000 0.898 77 Q HN 0.276 nan 8.270 nan 0.000 0.426 78 I N 0.649 121.230 120.570 0.018 0.000 2.252 78 I HA -0.306 3.859 4.170 -0.008 0.000 0.245 78 I C 2.702 178.838 176.117 0.031 0.000 1.102 78 I CA 1.185 62.499 61.300 0.025 0.000 1.385 78 I CB -0.252 37.761 38.000 0.021 0.000 1.064 78 I HN 0.298 nan 8.210 nan 0.000 0.414 79 Q N 1.194 121.009 119.800 0.025 0.000 2.061 79 Q HA -0.288 4.047 4.340 -0.008 0.000 0.204 79 Q C 1.993 178.013 176.000 0.033 0.000 0.984 79 Q CA 2.366 58.184 55.803 0.026 0.000 0.846 79 Q CB 0.018 28.767 28.738 0.019 0.000 0.902 79 Q HN 0.640 nan 8.270 nan 0.000 0.421 80 E N -0.426 119.792 120.200 0.030 0.000 2.150 80 E HA -0.122 4.224 4.350 -0.008 0.000 0.193 80 E C 1.896 178.523 176.600 0.046 0.000 0.985 80 E CA 1.482 57.902 56.400 0.034 0.000 0.814 80 E CB -0.576 29.139 29.700 0.024 0.000 0.752 80 E HN 0.170 nan 8.360 nan 0.000 0.466 81 S N -0.186 115.542 115.700 0.045 0.000 2.368 81 S HA -0.105 4.361 4.470 -0.008 0.000 0.225 81 S C 1.934 176.603 174.600 0.115 0.000 1.030 81 S CA 1.209 59.442 58.200 0.056 0.000 0.999 81 S CB -0.391 62.832 63.200 0.039 0.000 0.844 81 S HN 0.233 nan 8.310 nan 0.000 0.459 82 V N 2.331 122.312 119.914 0.112 0.000 2.427 82 V HA -0.078 4.037 4.120 -0.008 0.000 0.248 82 V C 2.661 178.831 176.094 0.127 0.000 1.051 82 V CA 1.690 64.073 62.300 0.140 0.000 1.048 82 V CB -0.617 31.249 31.823 0.071 0.000 0.666 82 V HN 0.454 nan 8.190 nan 0.000 0.456 83 E N 0.069 120.322 120.200 0.089 0.000 2.077 83 E HA -0.190 4.155 4.350 -0.008 0.000 0.193 83 E C 2.497 179.161 176.600 0.106 0.000 0.989 83 E CA 1.628 58.074 56.400 0.077 0.000 0.800 83 E CB -0.534 29.199 29.700 0.054 0.000 0.746 83 E HN 0.574 nan 8.360 nan 0.000 0.452 84 S N 0.351 116.119 115.700 0.113 0.000 2.368 84 S HA -0.151 4.314 4.470 -0.008 0.000 0.225 84 S C 1.844 176.565 174.600 0.202 0.000 1.030 84 S CA 0.741 59.010 58.200 0.115 0.000 0.999 84 S CB -0.298 62.945 63.200 0.072 0.000 0.844 84 S HN 0.196 nan 8.310 nan 0.000 0.459 85 F N 2.749 122.718 119.950 0.031 0.000 2.095 85 F HA 0.044 4.567 4.527 -0.007 0.000 0.298 85 F C 2.439 178.288 175.800 0.081 0.000 1.104 85 F CA 1.695 59.720 58.000 0.041 0.000 1.232 85 F CB -1.191 37.818 39.000 0.015 0.000 0.987 85 F HN 0.216 nan 8.300 nan 0.000 0.475 86 R N 0.832 121.451 120.500 0.199 0.000 2.083 86 R HA -0.167 4.169 4.340 -0.008 0.000 0.237 86 R C 1.924 178.340 176.300 0.192 0.000 1.137 86 R CA 2.150 58.305 56.100 0.090 0.000 0.951 86 R CB -0.688 29.636 30.300 0.040 0.000 0.851 86 R HN 0.226 nan 8.270 nan 0.000 0.434 87 D N -0.418 120.084 120.400 0.170 0.000 2.264 87 D HA -0.106 4.529 4.640 -0.008 0.000 0.208 87 D C 1.592 177.994 176.300 0.171 0.000 0.966 87 D CA 0.840 54.928 54.000 0.147 0.000 0.864 87 D CB 0.024 40.887 40.800 0.105 0.000 0.933 87 D HN 0.229 nan 8.370 nan 0.000 0.499 88 I N 0.088 120.794 120.570 0.226 0.000 2.406 88 I HA -0.194 3.971 4.170 -0.008 0.000 0.249 88 I C 2.112 178.396 176.117 0.279 0.000 1.122 88 I CA 0.592 62.023 61.300 0.218 0.000 1.431 88 I CB -0.510 37.619 38.000 0.215 0.000 1.087 88 I HN -0.029 nan 8.210 nan 0.000 0.424 89 Y N 1.631 122.060 120.300 0.215 0.000 2.200 89 Y HA -0.223 4.322 4.550 -0.008 0.000 0.290 89 Y C 2.329 178.346 175.900 0.194 0.000 1.137 89 Y CA 1.597 59.819 58.100 0.203 0.000 1.163 89 Y CB -0.041 38.461 38.460 0.070 0.000 0.988 89 Y HN -0.042 nan 8.280 nan 0.000 0.518 90 K N 0.576 121.087 120.400 0.185 0.000 2.026 90 K HA -0.153 4.162 4.320 -0.008 0.000 0.208 90 K C 2.132 178.753 176.600 0.035 0.000 1.048 90 K CA 1.745 58.081 56.287 0.081 0.000 0.929 90 K CB -0.567 31.997 32.500 0.107 0.000 0.713 90 K HN 0.411 nan 8.250 nan 0.000 0.439 91 R N -0.210 120.340 120.500 0.084 0.000 2.083 91 R HA -0.128 4.208 4.340 -0.008 0.000 0.237 91 R C 2.380 178.738 176.300 0.096 0.000 1.137 91 R CA 1.536 57.684 56.100 0.080 0.000 0.951 91 R CB -0.552 29.802 30.300 0.091 0.000 0.851 91 R HN 0.155 nan 8.270 nan 0.000 0.434 92 F N 2.088 122.020 119.950 -0.029 0.000 2.102 92 F HA -0.246 4.278 4.527 -0.006 0.000 0.298 92 F C 2.594 178.387 175.800 -0.012 0.000 1.105 92 F CA 1.780 59.775 58.000 -0.007 0.000 1.239 92 F CB -0.505 38.468 39.000 -0.045 0.000 0.991 92 F HN 0.015 nan 8.300 nan 0.000 0.474 93 S N -0.323 115.222 115.700 -0.258 0.000 2.359 93 S HA -0.322 4.144 4.470 -0.008 0.000 0.224 93 S C 2.015 176.458 174.600 -0.262 0.000 1.035 93 S CA 1.430 59.413 58.200 -0.363 0.000 1.018 93 S CB -1.030 61.944 63.200 -0.376 0.000 0.876 93 S HN 0.637 nan 8.310 nan 0.000 0.448 94 E N 0.708 120.821 120.200 -0.146 0.000 2.085 94 E HA -0.229 4.117 4.350 -0.008 0.000 0.194 94 E C 1.956 178.490 176.600 -0.111 0.000 0.994 94 E CA 1.463 57.806 56.400 -0.095 0.000 0.801 94 E CB -0.587 29.094 29.700 -0.032 0.000 0.743 94 E HN 0.772 nan 8.360 nan 0.000 0.453 95 Y N 0.842 121.006 120.300 -0.227 0.000 2.145 95 Y HA -0.259 4.288 4.550 -0.005 0.000 0.286 95 Y C 2.312 178.037 175.900 -0.291 0.000 1.145 95 Y CA 2.196 60.162 58.100 -0.225 0.000 1.148 95 Y CB -0.565 37.764 38.460 -0.218 0.000 0.981 95 Y HN 0.109 nan 8.280 nan 0.000 0.507 96 Q N 1.319 120.726 119.800 -0.656 0.000 2.050 96 Q HA -0.220 4.116 4.340 -0.008 0.000 0.202 96 Q C 2.244 177.974 176.000 -0.449 0.000 0.980 96 Q CA 2.769 58.149 55.803 -0.705 0.000 0.840 96 Q CB -0.373 27.992 28.738 -0.622 0.000 0.898 96 Q HN 0.718 nan 8.270 nan 0.000 0.424 97 K N -0.154 120.059 120.400 -0.311 0.000 2.152 97 K HA -0.231 4.084 4.320 -0.008 0.000 0.206 97 K C 1.973 178.450 176.600 -0.204 0.000 1.048 97 K CA 1.688 57.853 56.287 -0.203 0.000 0.933 97 K CB -0.363 32.053 32.500 -0.141 0.000 0.721 97 K HN 0.378 nan 8.250 nan 0.000 0.447 98 E N 0.782 120.833 120.200 -0.247 0.000 2.047 98 E HA -0.209 4.137 4.350 -0.008 0.000 0.191 98 E C 2.116 178.568 176.600 -0.247 0.000 0.987 98 E CA 0.875 57.150 56.400 -0.209 0.000 0.799 98 E CB 0.053 29.644 29.700 -0.183 0.000 0.752 98 E HN 0.324 nan 8.360 nan 0.000 0.449 99 Q N 0.587 120.144 119.800 -0.406 0.000 2.135 99 Q HA -0.152 4.183 4.340 -0.008 0.000 0.204 99 Q C 1.925 177.794 176.000 -0.220 0.000 0.981 99 Q CA 1.190 56.779 55.803 -0.357 0.000 0.856 99 Q CB -0.449 27.967 28.738 -0.538 0.000 0.902 99 Q HN 0.338 nan 8.270 nan 0.000 0.425 100 N N 0.540 119.114 118.700 -0.210 0.000 2.043 100 N HA -0.130 4.606 4.740 -0.008 0.000 0.193 100 N C 1.873 177.324 175.510 -0.098 0.000 1.037 100 N CA 1.888 54.858 53.050 -0.134 0.000 0.851 100 N CB -0.519 37.896 38.487 -0.120 0.000 1.027 100 N HN 0.311 nan 8.380 nan 0.000 0.422 101 S N 0.806 116.447 115.700 -0.098 0.000 2.399 101 S HA -0.006 4.459 4.470 -0.008 0.000 0.231 101 S C 2.146 176.708 174.600 -0.063 0.000 1.022 101 S CA 0.589 58.747 58.200 -0.069 0.000 0.983 101 S CB -0.658 62.504 63.200 -0.063 0.000 0.803 101 S HN 0.225 nan 8.310 nan 0.000 0.480 102 L N 0.112 121.287 121.223 -0.080 0.000 2.093 102 L HA -0.008 4.327 4.340 -0.008 0.000 0.208 102 L C 2.591 179.426 176.870 -0.060 0.000 1.085 102 L CA 0.960 55.760 54.840 -0.066 0.000 0.755 102 L CB -0.511 41.504 42.059 -0.075 0.000 0.904 102 L HN 0.325 nan 8.230 nan 0.000 0.435 103 L N -0.740 120.442 121.223 -0.068 0.000 2.044 103 L HA -0.175 4.161 4.340 -0.008 0.000 0.205 103 L C 2.485 179.326 176.870 -0.048 0.000 1.075 103 L CA 1.640 56.446 54.840 -0.056 0.000 0.747 103 L CB -0.299 41.724 42.059 -0.059 0.000 0.903 103 L HN 0.133 nan 8.230 nan 0.000 0.435 104 M N -1.074 118.501 119.600 -0.042 0.000 2.213 104 M HA -0.124 4.351 4.480 -0.008 0.000 0.263 104 M C 2.350 178.634 176.300 -0.027 0.000 1.062 104 M CA 1.385 56.670 55.300 -0.024 0.000 1.105 104 M CB -1.411 31.182 32.600 -0.012 0.000 1.385 104 M HN 0.267 nan 8.290 nan 0.000 0.417 105 S N 0.618 116.298 115.700 -0.033 0.000 2.371 105 S HA -0.079 4.386 4.470 -0.008 0.000 0.224 105 S C 1.756 176.321 174.600 -0.058 0.000 1.029 105 S CA 0.941 59.120 58.200 -0.034 0.000 0.978 105 S CB -0.373 62.810 63.200 -0.029 0.000 0.833 105 S HN 0.502 nan 8.310 nan 0.000 0.466 106 N N 1.341 120.006 118.700 -0.059 0.000 2.223 106 N HA -0.068 4.668 4.740 -0.008 0.000 0.185 106 N C 1.436 176.887 175.510 -0.098 0.000 1.016 106 N CA 0.824 53.835 53.050 -0.065 0.000 0.863 106 N CB -0.257 38.199 38.487 -0.051 0.000 0.983 106 N HN 0.218 nan 8.380 nan 0.000 0.429 107 L N 1.025 122.181 121.223 -0.112 0.000 2.478 107 L HA 0.039 4.375 4.340 -0.008 0.000 0.223 107 L C 2.303 178.938 176.870 -0.391 0.000 1.140 107 L CA 0.839 55.577 54.840 -0.169 0.000 0.842 107 L CB -0.576 41.423 42.059 -0.100 0.000 0.953 107 L HN 0.223 nan 8.230 nan 0.000 0.452 108 S N -2.665 112.826 115.700 -0.348 0.000 2.489 108 S HA -0.098 4.367 4.470 -0.008 0.000 0.228 108 S C 1.771 176.143 174.600 -0.380 0.000 0.995 108 S CA 0.802 58.677 58.200 -0.541 0.000 0.934 108 S CB -0.812 62.354 63.200 -0.057 0.000 0.771 108 S HN 0.540 nan 8.310 nan 0.000 0.522 109 T N -0.315 114.102 114.554 -0.228 0.000 3.194 109 T HA 0.314 4.660 4.350 -0.008 0.000 0.251 109 T C 1.054 175.678 174.700 -0.127 0.000 1.132 109 T CA 0.074 62.099 62.100 -0.125 0.000 1.028 109 T CB -0.531 68.290 68.868 -0.079 0.000 0.976 109 T HN 0.468 nan 8.240 nan 0.000 0.535 110 L N -0.301 120.790 121.223 -0.221 0.000 2.858 110 L HA 0.367 4.702 4.340 -0.008 0.000 0.251 110 L C 0.363 177.194 176.870 -0.065 0.000 1.149 110 L CA -0.585 54.175 54.840 -0.133 0.000 0.955 110 L CB -0.071 41.911 42.059 -0.128 0.000 1.289 110 L HN 0.253 nan 8.230 nan 0.000 0.542 111 H N 0.566 119.633 119.070 -0.006 0.000 2.707 111 H HA 0.182 4.736 4.556 -0.004 0.000 0.359 111 H C 1.154 176.479 175.328 -0.004 0.000 1.113 111 H CA 0.195 56.240 56.048 -0.005 0.000 1.422 111 H CB 1.809 31.567 29.762 -0.006 0.000 1.443 111 H HN 0.054 nan 8.280 nan 0.000 0.591 112 I N 1.714 122.364 120.570 0.132 0.000 3.226 112 I HA 0.052 4.217 4.170 -0.008 0.000 0.277 112 I C 0.578 176.724 176.117 0.048 0.000 1.243 112 I CA 0.792 62.131 61.300 0.065 0.000 1.459 112 I CB 0.334 38.359 38.000 0.041 0.000 1.093 112 I HN 0.255 nan 8.210 nan 0.000 0.453 113 I N 0.055 120.653 120.570 0.047 0.000 2.608 113 I HA 0.267 4.433 4.170 -0.008 0.000 0.295 113 I C -0.412 175.716 176.117 0.018 0.000 1.049 113 I CA -0.326 60.983 61.300 0.015 0.000 1.063 113 I CB 2.065 40.055 38.000 -0.016 0.000 1.248 113 I HN -0.063 nan 8.210 nan 0.000 0.424 114 T N 2.786 117.349 114.554 0.015 0.000 4.460 114 T HA -0.088 4.258 4.350 -0.008 0.000 0.338 114 T C -0.647 174.074 174.700 0.035 0.000 0.761 114 T CA 0.333 62.445 62.100 0.020 0.000 2.009 114 T CB -1.022 67.862 68.868 0.026 0.000 1.894 114 T HN 1.007 nan 8.240 nan 0.000 0.982 115 D N 0.000 120.415 120.400 0.025 0.000 6.856 115 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 115 D CA 0.000 54.014 54.000 0.022 0.000 0.868 115 D CB 0.000 40.818 40.800 0.030 0.000 0.688 115 D HN 0.000 nan 8.370 nan 0.000 0.683