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 3nrx_1_A DATA FIRST_RESID 3 DATA SEQUENCE AALKNYYEVH KELFEGVQKW EETWRLFLEF ERKASDPNRF XXXXXNLLKE DATA SEQUENCE EKQRAKLQKM LPKLEEELKA RIELWEQEHS KAFMVNGQKF MEYVAEQWEM DATA SEQUENCE HRLEKERAKQ ERQLKNKKQT ETEMLYGS 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.612 177.584 0.047 0.000 1.274 3 A CA 0.000 52.061 52.037 0.040 0.000 0.836 3 A CB 0.000 19.023 19.000 0.038 0.000 0.831 4 A N -0.108 122.731 122.820 0.031 0.000 2.014 4 A HA 0.211 4.537 4.320 0.010 0.000 0.218 4 A C 1.873 179.478 177.584 0.035 0.000 1.163 4 A CA 1.702 53.758 52.037 0.031 0.000 0.652 4 A CB -0.372 18.632 19.000 0.006 0.000 0.808 4 A HN 1.107 nan 8.150 nan 0.000 0.449 5 L N 0.205 121.439 121.223 0.017 0.000 2.056 5 L HA -0.097 4.249 4.340 0.010 0.000 0.207 5 L C 2.229 179.169 176.870 0.116 0.000 1.078 5 L CA 2.601 57.439 54.840 -0.003 0.000 0.749 5 L CB -0.654 41.415 42.059 0.017 0.000 0.901 5 L HN 0.456 nan 8.230 nan 0.000 0.433 6 K N -0.481 120.017 120.400 0.162 0.000 2.032 6 K HA -0.269 4.057 4.320 0.010 0.000 0.209 6 K C 2.078 178.796 176.600 0.197 0.000 1.048 6 K CA 1.882 58.297 56.287 0.213 0.000 0.927 6 K CB -0.303 32.283 32.500 0.144 0.000 0.712 6 K HN 0.430 nan 8.250 nan 0.000 0.441 7 N N -0.498 118.287 118.700 0.142 0.000 2.223 7 N HA -0.221 4.525 4.740 0.010 0.000 0.185 7 N C 1.665 177.267 175.510 0.153 0.000 1.016 7 N CA 1.245 54.370 53.050 0.126 0.000 0.863 7 N CB -0.212 38.331 38.487 0.093 0.000 0.983 7 N HN 0.382 nan 8.380 nan 0.000 0.429 8 Y N -0.472 119.831 120.300 0.005 0.000 2.200 8 Y HA -0.181 4.375 4.550 0.011 0.000 0.290 8 Y C 1.198 177.140 175.900 0.070 0.000 1.137 8 Y CA 1.558 59.637 58.100 -0.036 0.000 1.163 8 Y CB -0.407 37.923 38.460 -0.216 0.000 0.988 8 Y HN 0.109 nan 8.280 nan 0.000 0.518 9 Y N 0.846 121.299 120.300 0.254 0.000 2.561 9 Y HA -0.017 4.538 4.550 0.009 0.000 0.291 9 Y C 1.768 177.751 175.900 0.138 0.000 1.141 9 Y CA 0.905 59.118 58.100 0.188 0.000 1.303 9 Y CB -0.276 38.323 38.460 0.233 0.000 1.015 9 Y HN 0.304 nan 8.280 nan 0.000 0.547 10 E N -0.770 119.575 120.200 0.242 0.000 2.479 10 E HA 0.004 4.360 4.350 0.010 0.000 0.193 10 E C 1.809 178.483 176.600 0.123 0.000 1.049 10 E CA 0.100 56.597 56.400 0.162 0.000 0.870 10 E CB 0.240 30.011 29.700 0.119 0.000 0.944 10 E HN 0.249 nan 8.360 nan 0.000 0.492 11 V N 0.428 120.415 119.914 0.123 0.000 2.490 11 V HA -0.288 3.838 4.120 0.010 0.000 0.250 11 V C 2.141 178.240 176.094 0.008 0.000 1.061 11 V CA 1.867 64.221 62.300 0.090 0.000 1.064 11 V CB -0.664 31.251 31.823 0.152 0.000 0.670 11 V HN 0.459 nan 8.190 nan 0.000 0.461 12 H N 0.045 119.085 119.070 -0.051 0.000 2.387 12 H HA -0.167 4.394 4.556 0.008 0.000 0.299 12 H C 2.502 177.811 175.328 -0.031 0.000 1.090 12 H CA 1.409 57.298 56.048 -0.264 0.000 1.332 12 H CB 0.244 30.006 29.762 0.000 0.000 1.386 12 H HN 0.216 nan 8.280 nan 0.000 0.516 13 K N 1.248 121.728 120.400 0.134 0.000 2.148 13 K HA -0.167 4.159 4.320 0.010 0.000 0.204 13 K C 1.898 178.545 176.600 0.079 0.000 1.050 13 K CA 1.310 57.652 56.287 0.091 0.000 0.942 13 K CB -0.047 32.470 32.500 0.029 0.000 0.724 13 K HN 0.469 nan 8.250 nan 0.000 0.446 14 E N 0.653 120.861 120.200 0.014 0.000 2.072 14 E HA -0.137 4.219 4.350 0.010 0.000 0.191 14 E C 2.202 178.741 176.600 -0.103 0.000 0.985 14 E CA 0.716 57.099 56.400 -0.029 0.000 0.801 14 E CB -0.010 29.668 29.700 -0.037 0.000 0.750 14 E HN 0.287 nan 8.360 nan 0.000 0.452 15 L N -0.160 120.925 121.223 -0.230 0.000 2.042 15 L HA -0.196 4.150 4.340 0.010 0.000 0.210 15 L C 2.368 179.029 176.870 -0.348 0.000 1.076 15 L CA 1.146 55.711 54.840 -0.458 0.000 0.749 15 L CB -0.496 40.966 42.059 -0.994 0.000 0.893 15 L HN 0.163 nan 8.230 nan 0.000 0.432 16 F N 0.295 120.143 119.950 -0.170 0.000 2.216 16 F HA -0.181 4.352 4.527 0.010 0.000 0.300 16 F C 2.552 178.294 175.800 -0.098 0.000 1.085 16 F CA 1.290 59.218 58.000 -0.120 0.000 1.326 16 F CB -0.235 38.698 39.000 -0.111 0.000 1.027 16 F HN 0.083 nan 8.300 nan 0.000 0.497 17 E N -0.371 119.871 120.200 0.070 0.000 2.110 17 E HA -0.151 4.206 4.350 0.010 0.000 0.193 17 E C 2.575 179.187 176.600 0.019 0.000 0.988 17 E CA 0.944 57.371 56.400 0.044 0.000 0.804 17 E CB -0.508 29.210 29.700 0.029 0.000 0.745 17 E HN 0.446 nan 8.360 nan 0.000 0.458 18 G N 0.424 109.201 108.800 -0.039 0.000 2.408 18 G HA2 -0.214 3.752 3.960 0.010 0.000 0.217 18 G HA3 -0.214 3.752 3.960 0.010 0.000 0.217 18 G C 1.685 176.568 174.900 -0.029 0.000 1.150 18 G CA 0.531 45.611 45.100 -0.032 0.000 0.776 18 G HN 0.129 nan 8.290 nan 0.000 0.542 19 V N 0.596 120.379 119.914 -0.218 0.000 2.287 19 V HA -0.247 3.879 4.120 0.010 0.000 0.248 19 V C 2.906 179.061 176.094 0.102 0.000 1.053 19 V CA 2.285 64.397 62.300 -0.313 0.000 1.027 19 V CB -0.308 31.125 31.823 -0.649 0.000 0.646 19 V HN 0.412 nan 8.190 nan 0.000 0.447 20 Q N 0.201 120.061 119.800 0.100 0.000 2.084 20 Q HA -0.261 4.085 4.340 0.010 0.000 0.202 20 Q C 2.252 178.351 176.000 0.166 0.000 0.978 20 Q CA 2.039 57.933 55.803 0.151 0.000 0.844 20 Q CB -0.184 28.622 28.738 0.113 0.000 0.898 20 Q HN 0.509 nan 8.270 nan 0.000 0.426 21 K N -0.245 120.245 120.400 0.149 0.000 2.155 21 K HA -0.124 4.202 4.320 0.010 0.000 0.203 21 K C 1.634 178.349 176.600 0.190 0.000 1.052 21 K CA 1.153 57.523 56.287 0.139 0.000 0.948 21 K CB -0.821 31.745 32.500 0.111 0.000 0.728 21 K HN 0.313 nan 8.250 nan 0.000 0.448 22 W N 1.816 123.195 121.300 0.131 0.000 2.355 22 W HA -0.127 4.543 4.660 0.016 0.000 0.309 22 W C 1.655 178.322 176.519 0.246 0.000 1.206 22 W CA 1.600 59.065 57.345 0.199 0.000 1.284 22 W CB 0.020 29.650 29.460 0.283 0.000 1.145 22 W HN 0.066 nan 8.180 nan 0.000 0.502 23 E N 0.246 120.708 120.200 0.437 0.000 2.085 23 E HA -0.304 4.052 4.350 0.010 0.000 0.194 23 E C 1.883 178.530 176.600 0.079 0.000 0.994 23 E CA 1.977 58.547 56.400 0.284 0.000 0.801 23 E CB -0.664 29.267 29.700 0.385 0.000 0.743 23 E HN 0.589 nan 8.360 nan 0.000 0.453 24 E N 0.188 120.431 120.200 0.073 0.000 2.051 24 E HA -0.134 4.223 4.350 0.010 0.000 0.192 24 E C 1.870 178.456 176.600 -0.022 0.000 0.991 24 E CA 1.693 58.110 56.400 0.029 0.000 0.799 24 E CB 0.105 29.833 29.700 0.046 0.000 0.748 24 E HN 0.087 nan 8.360 nan 0.000 0.449 25 T N 0.637 115.160 114.554 -0.052 0.000 2.821 25 T HA -0.162 4.194 4.350 0.010 0.000 0.267 25 T C 1.244 175.870 174.700 -0.123 0.000 1.046 25 T CA 1.035 63.095 62.100 -0.067 0.000 1.139 25 T CB -0.485 68.344 68.868 -0.065 0.000 0.871 25 T HN 0.440 nan 8.240 nan 0.000 0.454 26 W N 2.735 123.683 121.300 -0.587 0.000 2.358 26 W HA -0.150 4.520 4.660 0.016 0.000 0.303 26 W C 2.421 178.738 176.519 -0.336 0.000 1.208 26 W CA 1.168 58.097 57.345 -0.693 0.000 1.274 26 W CB -0.265 28.376 29.460 -1.366 0.000 1.138 26 W HN 0.153 nan 8.180 nan 0.000 0.515 27 R N 0.617 120.961 120.500 -0.261 0.000 2.081 27 R HA -0.197 4.149 4.340 0.010 0.000 0.235 27 R C 2.488 178.631 176.300 -0.262 0.000 1.131 27 R CA 1.956 57.886 56.100 -0.282 0.000 0.960 27 R CB -0.785 29.443 30.300 -0.119 0.000 0.856 27 R HN 0.256 nan 8.270 nan 0.000 0.436 28 L N -0.053 121.092 121.223 -0.130 0.000 2.017 28 L HA -0.191 4.155 4.340 0.010 0.000 0.208 28 L C 2.427 179.315 176.870 0.031 0.000 1.073 28 L CA 1.349 56.174 54.840 -0.024 0.000 0.745 28 L CB -0.676 41.449 42.059 0.109 0.000 0.894 28 L HN 0.212 nan 8.230 nan 0.000 0.432 29 F N 1.028 120.863 119.950 -0.192 0.000 2.069 29 F HA -0.258 4.275 4.527 0.009 0.000 0.298 29 F C 2.276 177.846 175.800 -0.382 0.000 1.113 29 F CA 1.596 59.459 58.000 -0.229 0.000 1.214 29 F CB -0.403 38.388 39.000 -0.348 0.000 0.978 29 F HN -0.135 nan 8.300 nan 0.000 0.474 30 L N 0.103 120.858 121.223 -0.781 0.000 2.043 30 L HA -0.270 4.076 4.340 0.010 0.000 0.212 30 L C 2.691 179.242 176.870 -0.532 0.000 1.075 30 L CA 2.070 56.406 54.840 -0.839 0.000 0.752 30 L CB -1.303 40.273 42.059 -0.804 0.000 0.891 30 L HN 0.277 nan 8.230 nan 0.000 0.432 31 E N 0.152 120.079 120.200 -0.456 0.000 2.110 31 E HA -0.211 4.145 4.350 0.010 0.000 0.193 31 E C 1.792 178.065 176.600 -0.545 0.000 0.988 31 E CA 1.305 57.412 56.400 -0.488 0.000 0.804 31 E CB -0.363 28.995 29.700 -0.571 0.000 0.745 31 E HN 0.573 nan 8.360 nan 0.000 0.458 32 F N 0.697 120.490 119.950 -0.261 0.000 2.743 32 F HA 0.295 4.828 4.527 0.010 0.000 0.297 32 F C 2.458 178.097 175.800 -0.268 0.000 1.131 32 F CA 0.559 58.431 58.000 -0.214 0.000 1.426 32 F CB 0.177 39.090 39.000 -0.144 0.000 1.116 32 F HN 0.156 nan 8.300 nan 0.000 0.583 33 E N 0.598 120.629 120.200 -0.282 0.000 2.122 33 E HA -0.113 4.244 4.350 0.010 0.000 0.190 33 E C 2.361 178.851 176.600 -0.183 0.000 0.977 33 E CA 0.505 56.730 56.400 -0.291 0.000 0.820 33 E CB -0.173 29.236 29.700 -0.485 0.000 0.770 33 E HN 0.502 nan 8.360 nan 0.000 0.462 34 R N 1.541 121.919 120.500 -0.204 0.000 2.073 34 R HA -0.089 4.258 4.340 0.010 0.000 0.234 34 R C 1.957 178.169 176.300 -0.146 0.000 1.134 34 R CA 1.311 57.313 56.100 -0.163 0.000 0.952 34 R CB -0.321 29.869 30.300 -0.183 0.000 0.850 34 R HN -0.038 nan 8.270 nan 0.000 0.433 35 K N 0.670 120.979 120.400 -0.151 0.000 2.057 35 K HA 0.001 4.328 4.320 0.010 0.000 0.206 35 K C 2.339 178.867 176.600 -0.120 0.000 1.050 35 K CA 1.255 57.466 56.287 -0.126 0.000 0.935 35 K CB -0.175 32.267 32.500 -0.096 0.000 0.715 35 K HN 0.315 nan 8.250 nan 0.000 0.439 36 A N 1.517 124.282 122.820 -0.093 0.000 1.940 36 A HA -0.179 4.147 4.320 0.010 0.000 0.219 36 A C 2.179 179.694 177.584 -0.114 0.000 1.176 36 A CA 2.282 54.266 52.037 -0.088 0.000 0.631 36 A CB -0.426 18.542 19.000 -0.053 0.000 0.814 36 A HN 0.409 nan 8.150 nan 0.000 0.446 37 S N 0.026 115.660 115.700 -0.110 0.000 2.483 37 S HA 0.018 4.494 4.470 0.010 0.000 0.221 37 S C 0.633 175.171 174.600 -0.104 0.000 1.030 37 S CA 0.323 58.467 58.200 -0.093 0.000 0.925 37 S CB -0.466 62.685 63.200 -0.081 0.000 0.795 37 S HN 0.635 nan 8.310 nan 0.000 0.511 38 D N 2.931 123.256 120.400 -0.126 0.000 2.368 38 D HA 0.124 4.770 4.640 0.010 0.000 0.240 38 D C -1.689 174.536 176.300 -0.124 0.000 1.169 38 D CA -1.537 52.398 54.000 -0.109 0.000 0.906 38 D CB 0.373 41.109 40.800 -0.107 0.000 1.187 38 D HN 0.136 nan 8.370 nan 0.000 0.435 39 P HA -0.007 nan 4.420 nan 0.000 0.235 39 P C 0.595 177.905 177.300 0.017 0.000 1.177 39 P CA 0.947 64.050 63.100 0.006 0.000 0.785 39 P CB -0.315 31.408 31.700 0.038 0.000 0.885 40 N N 0.892 119.568 118.700 -0.041 0.000 2.279 40 N HA 0.032 4.778 4.740 0.010 0.000 0.226 40 N C 1.690 177.148 175.510 -0.086 0.000 1.126 40 N CA -0.264 52.775 53.050 -0.018 0.000 0.846 40 N CB -0.949 37.531 38.487 -0.012 0.000 1.050 40 N HN 0.287 nan 8.380 nan 0.000 0.502 41 R N -1.027 119.324 120.500 -0.247 0.000 2.148 41 R HA 0.079 4.425 4.340 0.010 0.000 0.227 41 R C 0.040 176.186 176.300 -0.257 0.000 1.103 41 R CA 0.255 56.168 56.100 -0.311 0.000 0.983 41 R CB -0.524 29.491 30.300 -0.475 0.000 0.874 41 R HN 0.400 nan 8.270 nan 0.000 0.451 49 L N 0.563 121.795 121.223 0.014 0.000 2.005 49 L HA 0.273 4.619 4.340 0.010 0.000 0.207 49 L C 2.243 179.116 176.870 0.005 0.000 1.072 49 L CA 1.980 56.827 54.840 0.012 0.000 0.744 49 L CB -0.159 41.913 42.059 0.021 0.000 0.895 49 L HN 0.556 nan 8.230 nan 0.000 0.433 50 L N -0.889 120.336 121.223 0.004 0.000 2.093 50 L HA -0.203 4.143 4.340 0.010 0.000 0.208 50 L C 2.584 179.440 176.870 -0.023 0.000 1.085 50 L CA 1.164 56.001 54.840 -0.006 0.000 0.755 50 L CB -0.675 41.383 42.059 -0.002 0.000 0.904 50 L HN 0.257 nan 8.230 nan 0.000 0.435 51 K N 0.286 120.675 120.400 -0.018 0.000 2.002 51 K HA -0.193 4.133 4.320 0.010 0.000 0.209 51 K C 1.991 178.545 176.600 -0.077 0.000 1.048 51 K CA 1.551 57.817 56.287 -0.035 0.000 0.930 51 K CB -0.190 32.309 32.500 -0.001 0.000 0.714 51 K HN 0.374 nan 8.250 nan 0.000 0.438 52 E N 0.572 120.760 120.200 -0.020 0.000 2.077 52 E HA -0.174 4.182 4.350 0.010 0.000 0.193 52 E C 2.061 178.604 176.600 -0.096 0.000 0.989 52 E CA 0.923 57.322 56.400 -0.001 0.000 0.800 52 E CB 0.112 29.884 29.700 0.120 0.000 0.746 52 E HN 0.243 nan 8.360 nan 0.000 0.452 53 E N 0.959 121.126 120.200 -0.055 0.000 2.072 53 E HA -0.134 4.223 4.350 0.010 0.000 0.191 53 E C 1.935 178.485 176.600 -0.083 0.000 0.985 53 E CA 0.910 57.281 56.400 -0.049 0.000 0.801 53 E CB -0.106 29.585 29.700 -0.016 0.000 0.750 53 E HN 0.185 nan 8.360 nan 0.000 0.452 54 K N 0.758 121.103 120.400 -0.091 0.000 2.026 54 K HA -0.148 4.178 4.320 0.010 0.000 0.208 54 K C 2.340 178.842 176.600 -0.164 0.000 1.048 54 K CA 1.301 57.531 56.287 -0.096 0.000 0.929 54 K CB -0.094 32.361 32.500 -0.074 0.000 0.713 54 K HN 0.116 nan 8.250 nan 0.000 0.439 55 Q N 0.001 119.623 119.800 -0.298 0.000 2.119 55 Q HA -0.149 4.198 4.340 0.010 0.000 0.201 55 Q C 2.209 177.888 176.000 -0.535 0.000 0.972 55 Q CA 1.189 56.684 55.803 -0.514 0.000 0.847 55 Q CB -0.025 28.150 28.738 -0.938 0.000 0.903 55 Q HN 0.224 nan 8.270 nan 0.000 0.433 56 R N 0.222 120.460 120.500 -0.438 0.000 2.090 56 R HA -0.068 4.278 4.340 0.010 0.000 0.228 56 R C 2.111 178.421 176.300 0.017 0.000 1.110 56 R CA 1.069 57.082 56.100 -0.144 0.000 0.973 56 R CB -0.143 30.140 30.300 -0.028 0.000 0.869 56 R HN 0.207 nan 8.270 nan 0.000 0.440 57 A N 1.104 123.914 122.820 -0.017 0.000 1.933 57 A HA -0.147 4.179 4.320 0.010 0.000 0.218 57 A C 1.912 179.510 177.584 0.023 0.000 1.175 57 A CA 1.385 53.438 52.037 0.027 0.000 0.628 57 A CB -0.249 18.754 19.000 0.006 0.000 0.814 57 A HN 0.309 nan 8.150 nan 0.000 0.444 58 K N -0.463 119.925 120.400 -0.020 0.000 2.057 58 K HA -0.014 4.312 4.320 0.010 0.000 0.206 58 K C 1.793 178.405 176.600 0.020 0.000 1.050 58 K CA 1.326 57.607 56.287 -0.011 0.000 0.935 58 K CB -0.341 32.133 32.500 -0.043 0.000 0.715 58 K HN 0.462 nan 8.250 nan 0.000 0.439 59 L N 0.955 122.201 121.223 0.039 0.000 2.093 59 L HA -0.196 4.150 4.340 0.010 0.000 0.208 59 L C 2.510 179.431 176.870 0.085 0.000 1.085 59 L CA 1.206 56.101 54.840 0.091 0.000 0.755 59 L CB -0.354 41.815 42.059 0.183 0.000 0.904 59 L HN 0.216 nan 8.230 nan 0.000 0.435 60 Q N -0.037 119.845 119.800 0.137 0.000 2.135 60 Q HA -0.285 4.061 4.340 0.010 0.000 0.204 60 Q C 2.247 178.281 176.000 0.056 0.000 0.981 60 Q CA 1.808 57.675 55.803 0.107 0.000 0.856 60 Q CB -0.054 28.790 28.738 0.176 0.000 0.902 60 Q HN 0.366 nan 8.270 nan 0.000 0.425 61 K N 0.229 120.660 120.400 0.052 0.000 2.076 61 K HA -0.071 4.255 4.320 0.010 0.000 0.204 61 K C 2.051 178.676 176.600 0.042 0.000 1.051 61 K CA 0.844 57.153 56.287 0.037 0.000 0.949 61 K CB -0.015 32.503 32.500 0.029 0.000 0.726 61 K HN 0.154 nan 8.250 nan 0.000 0.443 62 M N 0.784 120.412 119.600 0.048 0.000 2.200 62 M HA -0.118 4.369 4.480 0.010 0.000 0.265 62 M C 1.786 178.142 176.300 0.094 0.000 1.066 62 M CA 1.239 56.575 55.300 0.060 0.000 1.127 62 M CB 0.021 32.653 32.600 0.054 0.000 1.379 62 M HN 0.177 nan 8.290 nan 0.000 0.420 63 L N 0.369 121.655 121.223 0.104 0.000 2.012 63 L HA -0.187 4.159 4.340 0.010 0.000 0.210 63 L C -0.658 176.350 176.870 0.230 0.000 1.073 63 L CA 1.530 56.497 54.840 0.211 0.000 0.748 63 L CB -2.241 39.980 42.059 0.270 0.000 0.891 63 L HN 0.229 nan 8.230 nan 0.000 0.431 64 P HA -0.183 nan 4.420 nan 0.000 0.216 64 P C 1.221 178.563 177.300 0.070 0.000 1.150 64 P CA 1.527 64.661 63.100 0.057 0.000 0.837 64 P CB -0.024 31.674 31.700 -0.003 0.000 0.786 65 K N -0.562 119.883 120.400 0.075 0.000 2.062 65 K HA -0.002 4.325 4.320 0.010 0.000 0.205 65 K C 2.279 178.932 176.600 0.089 0.000 1.051 65 K CA 0.915 57.241 56.287 0.064 0.000 0.941 65 K CB -0.661 31.870 32.500 0.052 0.000 0.719 65 K HN 0.137 nan 8.250 nan 0.000 0.440 66 L N 1.340 122.646 121.223 0.138 0.000 2.042 66 L HA -0.223 4.123 4.340 0.010 0.000 0.210 66 L C 2.331 179.309 176.870 0.179 0.000 1.076 66 L CA 1.481 56.431 54.840 0.183 0.000 0.749 66 L CB -0.394 41.841 42.059 0.294 0.000 0.893 66 L HN 0.272 nan 8.230 nan 0.000 0.432 67 E N -0.399 119.918 120.200 0.195 0.000 2.047 67 E HA -0.254 4.102 4.350 0.010 0.000 0.191 67 E C 2.058 178.686 176.600 0.047 0.000 0.987 67 E CA 1.071 57.539 56.400 0.115 0.000 0.799 67 E CB 0.021 29.789 29.700 0.114 0.000 0.752 67 E HN 0.292 nan 8.360 nan 0.000 0.449 68 E N 1.521 121.744 120.200 0.039 0.000 2.077 68 E HA -0.232 4.124 4.350 0.010 0.000 0.193 68 E C 1.812 178.419 176.600 0.013 0.000 0.989 68 E CA 1.503 57.912 56.400 0.015 0.000 0.800 68 E CB -0.084 29.622 29.700 0.010 0.000 0.746 68 E HN 0.293 nan 8.360 nan 0.000 0.452 69 E N -0.181 120.033 120.200 0.024 0.000 2.051 69 E HA -0.192 4.165 4.350 0.010 0.000 0.192 69 E C 2.234 178.828 176.600 -0.011 0.000 0.991 69 E CA 1.305 57.711 56.400 0.011 0.000 0.799 69 E CB -0.269 29.445 29.700 0.022 0.000 0.748 69 E HN 0.346 nan 8.360 nan 0.000 0.449 70 L N 0.779 122.000 121.223 -0.004 0.000 2.046 70 L HA -0.190 4.156 4.340 0.010 0.000 0.208 70 L C 2.853 179.690 176.870 -0.056 0.000 1.077 70 L CA 1.515 56.325 54.840 -0.050 0.000 0.747 70 L CB -0.358 41.690 42.059 -0.019 0.000 0.896 70 L HN 0.170 nan 8.230 nan 0.000 0.432 71 K N 0.112 120.504 120.400 -0.014 0.000 2.026 71 K HA -0.223 4.103 4.320 0.010 0.000 0.208 71 K C 2.112 178.703 176.600 -0.015 0.000 1.048 71 K CA 1.409 57.692 56.287 -0.006 0.000 0.929 71 K CB -0.131 32.368 32.500 -0.002 0.000 0.713 71 K HN 0.282 nan 8.250 nan 0.000 0.439 72 A N 1.562 124.373 122.820 -0.016 0.000 1.892 72 A HA -0.214 4.112 4.320 0.010 0.000 0.218 72 A C 2.115 179.686 177.584 -0.021 0.000 1.188 72 A CA 1.806 53.836 52.037 -0.012 0.000 0.631 72 A CB -0.516 18.478 19.000 -0.009 0.000 0.822 72 A HN 0.377 nan 8.150 nan 0.000 0.447 73 R N -0.895 119.573 120.500 -0.053 0.000 2.093 73 R HA 0.108 4.454 4.340 0.010 0.000 0.224 73 R C 2.031 178.273 176.300 -0.097 0.000 1.101 73 R CA 1.216 57.270 56.100 -0.075 0.000 0.979 73 R CB -0.377 29.849 30.300 -0.123 0.000 0.877 73 R HN 0.573 nan 8.270 nan 0.000 0.441 74 I N 1.078 121.556 120.570 -0.154 0.000 2.202 74 I HA -0.249 3.927 4.170 0.010 0.000 0.242 74 I C 2.134 178.281 176.117 0.050 0.000 1.091 74 I CA 1.433 62.637 61.300 -0.160 0.000 1.368 74 I CB -0.286 37.628 38.000 -0.144 0.000 1.058 74 I HN 0.197 nan 8.210 nan 0.000 0.410 75 E N 0.834 121.060 120.200 0.042 0.000 2.058 75 E HA -0.234 4.122 4.350 0.010 0.000 0.194 75 E C 2.352 178.993 176.600 0.068 0.000 0.997 75 E CA 1.288 57.725 56.400 0.062 0.000 0.801 75 E CB -0.226 29.494 29.700 0.034 0.000 0.746 75 E HN 0.476 nan 8.360 nan 0.000 0.450 76 L N -0.372 120.885 121.223 0.057 0.000 2.012 76 L HA -0.193 4.153 4.340 0.010 0.000 0.210 76 L C 2.442 179.366 176.870 0.090 0.000 1.073 76 L CA 1.376 56.249 54.840 0.054 0.000 0.748 76 L CB -0.479 41.606 42.059 0.043 0.000 0.891 76 L HN 0.292 nan 8.230 nan 0.000 0.431 77 W N 1.319 122.581 121.300 -0.063 0.000 2.335 77 W HA -0.209 4.454 4.660 0.004 0.000 0.311 77 W C 2.481 179.019 176.519 0.032 0.000 1.213 77 W CA 1.814 59.135 57.345 -0.040 0.000 1.274 77 W CB -0.022 29.325 29.460 -0.188 0.000 1.148 77 W HN 0.097 nan 8.180 nan 0.000 0.498 78 E N -0.338 119.997 120.200 0.224 0.000 2.077 78 E HA -0.301 4.055 4.350 0.010 0.000 0.193 78 E C 2.050 178.624 176.600 -0.044 0.000 0.989 78 E CA 1.698 58.157 56.400 0.099 0.000 0.800 78 E CB -0.439 29.381 29.700 0.200 0.000 0.746 78 E HN 0.487 nan 8.360 nan 0.000 0.452 79 Q N 0.474 120.263 119.800 -0.019 0.000 2.084 79 Q HA -0.223 4.123 4.340 0.010 0.000 0.202 79 Q C 2.143 178.080 176.000 -0.105 0.000 0.978 79 Q CA 1.552 57.328 55.803 -0.044 0.000 0.844 79 Q CB -0.042 28.684 28.738 -0.020 0.000 0.898 79 Q HN 0.095 nan 8.270 nan 0.000 0.426 80 E N 0.198 120.305 120.200 -0.155 0.000 2.047 80 E HA -0.184 4.172 4.350 0.010 0.000 0.191 80 E C 1.407 177.764 176.600 -0.404 0.000 0.987 80 E CA 1.458 57.707 56.400 -0.252 0.000 0.799 80 E CB -0.032 29.510 29.700 -0.264 0.000 0.752 80 E HN 0.447 nan 8.360 nan 0.000 0.449 81 H N -0.507 118.278 119.070 -0.476 0.000 2.553 81 H HA 0.227 4.789 4.556 0.009 0.000 0.265 81 H C 0.036 175.181 175.328 -0.304 0.000 0.964 81 H CA 0.870 56.617 56.048 -0.502 0.000 1.156 81 H CB 0.354 29.478 29.762 -1.064 0.000 1.411 81 H HN 0.050 nan 8.280 nan 0.000 0.558 82 S N 0.832 116.446 115.700 -0.143 0.000 3.641 82 S HA -0.172 4.304 4.470 0.010 0.000 0.346 82 S C 0.117 174.698 174.600 -0.032 0.000 1.074 82 S CA 0.771 58.931 58.200 -0.067 0.000 1.026 82 S CB -1.209 61.962 63.200 -0.050 0.000 0.908 82 S HN 0.492 nan 8.310 nan 0.000 0.479 83 K N -0.068 120.307 120.400 -0.042 0.000 2.477 83 K HA 0.751 5.077 4.320 0.010 0.000 0.255 83 K C -0.137 176.557 176.600 0.158 0.000 0.952 83 K CA -0.413 55.901 56.287 0.046 0.000 0.826 83 K CB 2.031 34.552 32.500 0.035 0.000 1.331 83 K HN 0.218 nan 8.250 nan 0.000 0.437 84 A N 1.624 124.560 122.820 0.193 0.000 2.340 84 A HA 0.343 4.669 4.320 0.010 0.000 0.268 84 A C -0.852 176.963 177.584 0.386 0.000 1.100 84 A CA -0.240 51.945 52.037 0.247 0.000 0.803 84 A CB -0.020 19.068 19.000 0.148 0.000 1.043 84 A HN 0.718 nan 8.150 nan 0.000 0.488 85 F N 4.092 124.185 119.950 0.238 0.000 2.404 85 F HA 0.478 5.012 4.527 0.012 0.000 0.359 85 F C -0.263 175.569 175.800 0.052 0.000 1.134 85 F CA -0.675 57.387 58.000 0.103 0.000 1.160 85 F CB 0.418 39.378 39.000 -0.067 0.000 1.186 85 F HN 0.352 nan 8.300 nan 0.000 0.526 86 M N 6.699 126.055 119.600 -0.406 0.000 2.436 86 M HA 0.420 4.906 4.480 0.010 0.000 0.331 86 M C -1.136 174.864 176.300 -0.499 0.000 1.135 86 M CA -0.932 54.170 55.300 -0.330 0.000 0.987 86 M CB 1.613 34.159 32.600 -0.090 0.000 1.687 86 M HN 0.249 nan 8.290 nan 0.000 0.445 87 V N 4.133 123.825 119.914 -0.370 0.000 2.409 87 V HA 0.289 4.415 4.120 0.010 0.000 0.290 87 V C 0.139 176.132 176.094 -0.168 0.000 1.017 87 V CA -0.770 61.361 62.300 -0.282 0.000 0.841 87 V CB 1.291 32.947 31.823 -0.277 0.000 1.003 87 V HN 0.931 nan 8.190 nan 0.000 0.426 88 N N 4.521 123.165 118.700 -0.093 0.000 2.702 88 N HA -0.232 4.514 4.740 0.010 0.000 0.255 88 N C 1.168 176.636 175.510 -0.069 0.000 0.983 88 N CA 1.528 54.534 53.050 -0.073 0.000 0.768 88 N CB -0.670 37.774 38.487 -0.072 0.000 0.918 88 N HN 1.449 nan 8.380 nan 0.000 0.540 89 G N -1.151 107.613 108.800 -0.061 0.000 2.176 89 G HA2 -0.287 3.679 3.960 0.010 0.000 0.232 89 G HA3 -0.287 3.679 3.960 0.010 0.000 0.232 89 G C -0.198 174.681 174.900 -0.036 0.000 0.986 89 G CA 0.472 45.550 45.100 -0.037 0.000 0.643 89 G HN 0.663 nan 8.290 nan 0.000 0.522 90 Q N -0.128 119.634 119.800 -0.065 0.000 2.345 90 Q HA 0.543 4.889 4.340 0.010 0.000 0.275 90 Q C -0.487 175.473 176.000 -0.068 0.000 1.063 90 Q CA -0.929 54.847 55.803 -0.045 0.000 0.819 90 Q CB 1.244 29.971 28.738 -0.018 0.000 1.356 90 Q HN 0.212 nan 8.270 nan 0.000 0.418 91 K N 2.693 123.077 120.400 -0.027 0.000 2.447 91 K HA 0.000 4.326 4.320 0.010 0.000 0.281 91 K C 0.487 177.095 176.600 0.013 0.000 1.031 91 K CA -0.007 56.280 56.287 -0.001 0.000 1.019 91 K CB 0.402 32.925 32.500 0.038 0.000 0.918 91 K HN 0.524 nan 8.250 nan 0.000 0.476 92 F N 3.634 123.518 119.950 -0.111 0.000 2.095 92 F HA -0.246 4.287 4.527 0.011 0.000 0.298 92 F C 1.781 177.537 175.800 -0.072 0.000 1.104 92 F CA 1.694 59.628 58.000 -0.110 0.000 1.232 92 F CB 0.092 39.050 39.000 -0.069 0.000 0.987 92 F HN 0.501 nan 8.300 nan 0.000 0.475 93 M N 0.032 119.601 119.600 -0.052 0.000 2.296 93 M HA -0.138 4.348 4.480 0.010 0.000 0.265 93 M C 1.908 178.076 176.300 -0.221 0.000 1.064 93 M CA 1.250 56.434 55.300 -0.194 0.000 1.109 93 M CB -1.372 31.200 32.600 -0.046 0.000 1.396 93 M HN 0.295 nan 8.290 nan 0.000 0.430 94 E N -0.621 119.498 120.200 -0.134 0.000 2.072 94 E HA -0.212 4.144 4.350 0.010 0.000 0.191 94 E C 1.948 178.454 176.600 -0.156 0.000 0.985 94 E CA 1.130 57.465 56.400 -0.108 0.000 0.801 94 E CB -0.387 29.286 29.700 -0.044 0.000 0.750 94 E HN 0.532 nan 8.360 nan 0.000 0.452 95 Y N 1.575 121.678 120.300 -0.330 0.000 2.165 95 Y HA -0.267 4.285 4.550 0.003 0.000 0.286 95 Y C 2.100 177.697 175.900 -0.506 0.000 1.155 95 Y CA 1.219 59.094 58.100 -0.375 0.000 1.164 95 Y CB -0.343 37.865 38.460 -0.419 0.000 0.978 95 Y HN -0.198 nan 8.280 nan 0.000 0.513 96 V N 0.889 120.297 119.914 -0.843 0.000 2.287 96 V HA -0.363 3.763 4.120 0.010 0.000 0.248 96 V C 2.778 178.606 176.094 -0.443 0.000 1.053 96 V CA 1.978 63.680 62.300 -0.995 0.000 1.027 96 V CB -1.695 29.458 31.823 -1.116 0.000 0.646 96 V HN 0.615 nan 8.190 nan 0.000 0.447 97 A N -0.476 122.188 122.820 -0.260 0.000 1.892 97 A HA -0.303 4.023 4.320 0.010 0.000 0.218 97 A C 2.175 179.727 177.584 -0.053 0.000 1.188 97 A CA 2.236 54.227 52.037 -0.076 0.000 0.631 97 A CB -0.571 18.377 19.000 -0.086 0.000 0.822 97 A HN 0.645 nan 8.150 nan 0.000 0.447 98 E N -0.827 119.277 120.200 -0.162 0.000 2.106 98 E HA -0.188 4.168 4.350 0.010 0.000 0.192 98 E C 2.330 178.850 176.600 -0.133 0.000 0.984 98 E CA 1.024 57.351 56.400 -0.121 0.000 0.806 98 E CB -0.119 29.504 29.700 -0.128 0.000 0.750 98 E HN 0.539 nan 8.360 nan 0.000 0.458 99 Q N -0.336 119.257 119.800 -0.344 0.000 2.096 99 Q HA -0.192 4.154 4.340 0.010 0.000 0.204 99 Q C 1.856 177.839 176.000 -0.028 0.000 0.982 99 Q CA 1.394 57.016 55.803 -0.301 0.000 0.850 99 Q CB -0.439 27.834 28.738 -0.776 0.000 0.901 99 Q HN 0.471 nan 8.270 nan 0.000 0.422 100 W N 1.012 122.246 121.300 -0.109 0.000 2.363 100 W HA -0.187 4.476 4.660 0.005 0.000 0.296 100 W C 2.393 179.042 176.519 0.216 0.000 1.212 100 W CA 1.084 58.523 57.345 0.157 0.000 1.260 100 W CB -0.061 29.418 29.460 0.031 0.000 1.131 100 W HN 0.233 nan 8.180 nan 0.000 0.530 101 E N 0.037 120.420 120.200 0.305 0.000 2.046 101 E HA -0.175 4.181 4.350 0.010 0.000 0.190 101 E C 2.083 178.794 176.600 0.186 0.000 0.982 101 E CA 1.480 58.005 56.400 0.207 0.000 0.800 101 E CB -0.602 29.166 29.700 0.115 0.000 0.756 101 E HN 0.138 nan 8.360 nan 0.000 0.449 102 M N -0.429 119.270 119.600 0.165 0.000 2.106 102 M HA -0.225 4.261 4.480 0.010 0.000 0.259 102 M C 2.193 178.617 176.300 0.206 0.000 1.068 102 M CA 1.960 57.350 55.300 0.151 0.000 1.100 102 M CB -0.435 32.241 32.600 0.126 0.000 1.351 102 M HN 0.283 nan 8.290 nan 0.000 0.404 103 H N 0.100 119.288 119.070 0.197 0.000 2.321 103 H HA -0.130 4.432 4.556 0.009 0.000 0.300 103 H C 2.066 177.488 175.328 0.156 0.000 1.087 103 H CA 2.170 58.325 56.048 0.178 0.000 1.319 103 H CB -0.142 29.790 29.762 0.283 0.000 1.379 103 H HN 0.209 nan 8.280 nan 0.000 0.501 104 R N 0.066 120.669 120.500 0.170 0.000 2.094 104 R HA -0.134 4.212 4.340 0.010 0.000 0.239 104 R C 2.424 178.728 176.300 0.006 0.000 1.137 104 R CA 1.969 58.110 56.100 0.068 0.000 0.943 104 R CB -0.460 29.938 30.300 0.163 0.000 0.850 104 R HN 0.401 nan 8.270 nan 0.000 0.433 105 L N 0.699 121.950 121.223 0.047 0.000 2.042 105 L HA -0.183 4.163 4.340 0.010 0.000 0.210 105 L C 2.852 179.722 176.870 -0.001 0.000 1.076 105 L CA 1.419 56.276 54.840 0.027 0.000 0.749 105 L CB -0.611 41.474 42.059 0.044 0.000 0.893 105 L HN 0.404 nan 8.230 nan 0.000 0.432 106 E N 0.917 121.111 120.200 -0.009 0.000 2.106 106 E HA -0.219 4.137 4.350 0.010 0.000 0.192 106 E C 2.062 178.614 176.600 -0.081 0.000 0.984 106 E CA 1.291 57.673 56.400 -0.029 0.000 0.806 106 E CB 0.139 29.838 29.700 -0.002 0.000 0.750 106 E HN 0.443 nan 8.360 nan 0.000 0.458 107 K N 0.153 120.457 120.400 -0.160 0.000 2.097 107 K HA -0.109 4.217 4.320 0.010 0.000 0.205 107 K C 2.120 178.672 176.600 -0.080 0.000 1.050 107 K CA 1.101 57.289 56.287 -0.166 0.000 0.938 107 K CB 0.050 32.392 32.500 -0.263 0.000 0.718 107 K HN 0.077 nan 8.250 nan 0.000 0.442 108 E N 0.551 120.720 120.200 -0.052 0.000 2.047 108 E HA -0.170 4.186 4.350 0.010 0.000 0.191 108 E C 2.033 178.623 176.600 -0.016 0.000 0.987 108 E CA 0.774 57.161 56.400 -0.022 0.000 0.799 108 E CB -0.139 29.558 29.700 -0.005 0.000 0.752 108 E HN 0.231 nan 8.360 nan 0.000 0.449 109 R N 0.706 121.196 120.500 -0.016 0.000 2.105 109 R HA -0.138 4.208 4.340 0.010 0.000 0.239 109 R C 2.130 178.421 176.300 -0.014 0.000 1.135 109 R CA 1.429 57.524 56.100 -0.010 0.000 0.967 109 R CB -0.112 30.185 30.300 -0.006 0.000 0.861 109 R HN 0.128 nan 8.270 nan 0.000 0.442 110 A N 0.885 123.691 122.820 -0.024 0.000 1.929 110 A HA -0.099 4.227 4.320 0.010 0.000 0.216 110 A C 1.946 179.519 177.584 -0.018 0.000 1.176 110 A CA 1.152 53.174 52.037 -0.025 0.000 0.628 110 A CB -0.192 18.784 19.000 -0.040 0.000 0.816 110 A HN 0.277 nan 8.150 nan 0.000 0.444 111 K N -0.591 119.799 120.400 -0.018 0.000 2.148 111 K HA -0.172 4.154 4.320 0.010 0.000 0.204 111 K C 2.326 178.926 176.600 -0.000 0.000 1.050 111 K CA 1.441 57.724 56.287 -0.007 0.000 0.942 111 K CB -0.102 32.394 32.500 -0.006 0.000 0.724 111 K HN 0.689 nan 8.250 nan 0.000 0.446 112 Q N 1.145 120.944 119.800 -0.002 0.000 2.083 112 Q HA -0.194 4.152 4.340 0.010 0.000 0.198 112 Q C 1.971 177.973 176.000 0.003 0.000 0.969 112 Q CA 1.411 57.215 55.803 0.002 0.000 0.838 112 Q CB 0.158 28.897 28.738 0.002 0.000 0.900 112 Q HN 0.307 nan 8.270 nan 0.000 0.436 113 E N 0.017 120.218 120.200 0.001 0.000 2.072 113 E HA -0.167 4.189 4.350 0.010 0.000 0.191 113 E C 2.103 178.706 176.600 0.004 0.000 0.985 113 E CA 0.709 57.110 56.400 0.002 0.000 0.801 113 E CB 0.141 29.840 29.700 -0.002 0.000 0.750 113 E HN 0.274 nan 8.360 nan 0.000 0.452 114 R N 0.398 120.900 120.500 0.004 0.000 2.081 114 R HA -0.156 4.190 4.340 0.010 0.000 0.235 114 R C 2.553 178.861 176.300 0.013 0.000 1.131 114 R CA 1.362 57.467 56.100 0.010 0.000 0.960 114 R CB -0.485 29.823 30.300 0.012 0.000 0.856 114 R HN 0.319 nan 8.270 nan 0.000 0.436 115 Q N 1.543 121.350 119.800 0.012 0.000 2.084 115 Q HA -0.141 4.205 4.340 0.010 0.000 0.202 115 Q C 2.145 178.151 176.000 0.011 0.000 0.978 115 Q CA 1.498 57.308 55.803 0.012 0.000 0.844 115 Q CB -0.163 28.581 28.738 0.011 0.000 0.898 115 Q HN 0.392 nan 8.270 nan 0.000 0.426 116 L N 0.890 122.119 121.223 0.010 0.000 2.083 116 L HA -0.181 4.165 4.340 0.010 0.000 0.209 116 L C 2.835 179.712 176.870 0.012 0.000 1.083 116 L CA 1.656 56.502 54.840 0.010 0.000 0.752 116 L CB -0.487 41.577 42.059 0.008 0.000 0.899 116 L HN 0.237 nan 8.230 nan 0.000 0.433 117 K N 0.125 120.532 120.400 0.012 0.000 2.097 117 K HA -0.167 4.159 4.320 0.010 0.000 0.205 117 K C 1.855 178.465 176.600 0.016 0.000 1.050 117 K CA 1.381 57.676 56.287 0.013 0.000 0.938 117 K CB 0.035 32.542 32.500 0.012 0.000 0.718 117 K HN 0.261 nan 8.250 nan 0.000 0.442 118 N N 1.580 120.290 118.700 0.016 0.000 2.084 118 N HA -0.183 4.563 4.740 0.010 0.000 0.190 118 N C 1.632 177.151 175.510 0.014 0.000 1.030 118 N CA 1.300 54.359 53.050 0.015 0.000 0.849 118 N CB -0.344 38.152 38.487 0.015 0.000 1.012 118 N HN 0.153 nan 8.380 nan 0.000 0.423 119 K N 1.735 122.143 120.400 0.013 0.000 2.020 119 K HA -0.190 4.136 4.320 0.010 0.000 0.212 119 K C 1.839 178.449 176.600 0.016 0.000 1.050 119 K CA 1.794 58.088 56.287 0.012 0.000 0.929 119 K CB -0.282 32.224 32.500 0.011 0.000 0.714 119 K HN 0.273 nan 8.250 nan 0.000 0.443 120 K N 0.311 120.723 120.400 0.020 0.000 2.097 120 K HA -0.118 4.208 4.320 0.010 0.000 0.205 120 K C 2.092 178.713 176.600 0.036 0.000 1.050 120 K CA 1.659 57.963 56.287 0.028 0.000 0.938 120 K CB -0.400 32.116 32.500 0.028 0.000 0.718 120 K HN 0.276 nan 8.250 nan 0.000 0.442 121 Q N 0.327 120.144 119.800 0.030 0.000 2.119 121 Q HA -0.075 4.271 4.340 0.010 0.000 0.201 121 Q C 1.857 177.875 176.000 0.031 0.000 0.972 121 Q CA 1.939 57.762 55.803 0.033 0.000 0.847 121 Q CB -0.193 28.561 28.738 0.025 0.000 0.903 121 Q HN 0.517 nan 8.270 nan 0.000 0.433 122 T N 1.023 115.588 114.554 0.020 0.000 2.708 122 T HA -0.166 4.190 4.350 0.010 0.000 0.266 122 T C 1.451 176.156 174.700 0.008 0.000 1.037 122 T CA 1.455 63.561 62.100 0.010 0.000 1.146 122 T CB -0.199 68.672 68.868 0.004 0.000 0.865 122 T HN 0.343 nan 8.240 nan 0.000 0.435 123 E N 0.631 120.839 120.200 0.013 0.000 2.085 123 E HA -0.117 4.239 4.350 0.010 0.000 0.194 123 E C 2.419 179.031 176.600 0.019 0.000 0.994 123 E CA 1.494 57.899 56.400 0.008 0.000 0.801 123 E CB -0.259 29.453 29.700 0.021 0.000 0.743 123 E HN 0.391 nan 8.360 nan 0.000 0.453 124 T N 0.756 115.356 114.554 0.077 0.000 2.821 124 T HA -0.118 4.239 4.350 0.010 0.000 0.267 124 T C 1.580 176.358 174.700 0.130 0.000 1.046 124 T CA 1.126 63.337 62.100 0.186 0.000 1.139 124 T CB -0.123 68.854 68.868 0.182 0.000 0.871 124 T HN 0.202 nan 8.240 nan 0.000 0.454 125 E N 0.725 120.960 120.200 0.057 0.000 2.107 125 E HA -0.012 4.344 4.350 0.010 0.000 0.191 125 E C 2.159 178.744 176.600 -0.025 0.000 0.982 125 E CA 0.664 57.082 56.400 0.031 0.000 0.809 125 E CB -0.205 29.508 29.700 0.021 0.000 0.756 125 E HN 0.394 nan 8.360 nan 0.000 0.459 126 M N 0.606 120.175 119.600 -0.052 0.000 2.082 126 M HA -0.233 4.253 4.480 0.010 0.000 0.258 126 M C 1.962 178.160 176.300 -0.170 0.000 1.069 126 M CA 1.641 56.888 55.300 -0.088 0.000 1.102 126 M CB 0.034 32.587 32.600 -0.079 0.000 1.336 126 M HN 0.121 nan 8.290 nan 0.000 0.404 127 L N -1.824 119.211 121.223 -0.313 0.000 2.095 127 L HA -0.138 4.208 4.340 0.010 0.000 0.204 127 L C 1.390 177.848 176.870 -0.686 0.000 1.080 127 L CA 0.969 55.408 54.840 -0.669 0.000 0.759 127 L CB -0.311 41.018 42.059 -1.218 0.000 0.914 127 L HN 0.327 nan 8.230 nan 0.000 0.439 128 Y N -1.056 119.243 120.300 -0.002 0.000 2.471 128 Y HA 0.346 4.902 4.550 0.010 0.000 0.249 128 Y C 1.426 177.325 175.900 -0.002 0.000 1.116 128 Y CA -0.795 57.304 58.100 -0.001 0.000 1.240 128 Y CB -0.405 38.055 38.460 -0.001 0.000 1.251 128 Y HN -0.068 nan 8.280 nan 0.000 0.527 129 G N 0.656 109.511 108.800 0.092 0.000 2.554 129 G HA2 0.304 4.270 3.960 0.010 0.000 0.238 129 G HA3 0.304 4.270 3.960 0.010 0.000 0.238 129 G C 0.241 175.165 174.900 0.040 0.000 1.259 129 G CA -0.179 44.956 45.100 0.059 0.000 0.843 129 G HN 0.154 nan 8.290 nan 0.000 0.582 130 S N 0.000 115.720 115.700 0.034 0.000 2.498 130 S HA 0.000 4.476 4.470 0.010 0.000 0.327 130 S CA 0.000 58.214 58.200 0.024 0.000 1.107 130 S CB 0.000 63.213 63.200 0.022 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517