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 2qff_1_A DATA FIRST_RESID 9 DATA SEQUENCE EYQNEKLANE LKSLLDELNV NELATGSLNT YYKRTIKISG QKAXYALKSK DATA SEQUENCE DFKKXSEAKY QLQKIYNEID EALK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.000 9 E C 0.000 176.661 176.600 0.101 0.000 0.000 9 E CA 0.000 56.437 56.400 0.061 0.000 0.000 9 E CB 0.000 29.733 29.700 0.056 0.000 0.000 10 Y N 2.512 122.821 120.300 0.015 0.000 2.145 10 Y HA -0.090 4.456 4.550 -0.006 0.000 0.286 10 Y C 2.455 178.386 175.900 0.052 0.000 1.145 10 Y CA 2.412 60.528 58.100 0.026 0.000 1.148 10 Y CB 0.120 38.590 38.460 0.017 0.000 0.981 10 Y HN -0.001 nan 8.280 nan 0.000 0.507 11 Q N 0.108 119.794 119.800 -0.189 0.000 2.084 11 Q HA -0.235 4.101 4.340 -0.006 0.000 0.202 11 Q C 2.142 178.151 176.000 0.015 0.000 0.978 11 Q CA 1.400 57.090 55.803 -0.189 0.000 0.844 11 Q CB -0.342 28.375 28.738 -0.035 0.000 0.898 11 Q HN 0.540 nan 8.270 nan 0.000 0.426 12 N N 0.948 119.698 118.700 0.083 0.000 2.120 12 N HA -0.203 4.533 4.740 -0.006 0.000 0.188 12 N C 1.597 177.126 175.510 0.033 0.000 1.024 12 N CA 1.199 54.343 53.050 0.157 0.000 0.852 12 N CB 0.096 38.657 38.487 0.123 0.000 1.003 12 N HN 0.304 nan 8.380 nan 0.000 0.424 13 E N 0.648 120.841 120.200 -0.012 0.000 2.107 13 E HA -0.145 4.201 4.350 -0.006 0.000 0.191 13 E C 1.980 178.539 176.600 -0.068 0.000 0.982 13 E CA 0.742 57.130 56.400 -0.021 0.000 0.809 13 E CB 0.052 29.766 29.700 0.022 0.000 0.756 13 E HN 0.256 nan 8.360 nan 0.000 0.459 14 K N 0.359 120.650 120.400 -0.182 0.000 2.026 14 K HA -0.180 4.136 4.320 -0.006 0.000 0.208 14 K C 2.267 178.792 176.600 -0.125 0.000 1.048 14 K CA 1.086 57.244 56.287 -0.215 0.000 0.929 14 K CB -0.142 32.062 32.500 -0.493 0.000 0.713 14 K HN 0.121 nan 8.250 nan 0.000 0.439 15 L N 1.153 122.308 121.223 -0.114 0.000 2.046 15 L HA -0.089 4.247 4.340 -0.006 0.000 0.208 15 L C 2.219 179.024 176.870 -0.108 0.000 1.077 15 L CA 2.065 56.829 54.840 -0.126 0.000 0.747 15 L CB -0.798 41.134 42.059 -0.211 0.000 0.896 15 L HN 0.244 nan 8.230 nan 0.000 0.432 16 A N -0.419 122.353 122.820 -0.080 0.000 1.908 16 A HA -0.239 4.077 4.320 -0.006 0.000 0.218 16 A C 2.096 179.652 177.584 -0.047 0.000 1.181 16 A CA 1.959 53.959 52.037 -0.062 0.000 0.627 16 A CB -0.800 18.175 19.000 -0.041 0.000 0.818 16 A HN 0.598 nan 8.150 nan 0.000 0.445 17 N N -0.087 118.590 118.700 -0.038 0.000 2.120 17 N HA -0.130 4.606 4.740 -0.006 0.000 0.188 17 N C 1.677 177.174 175.510 -0.022 0.000 1.024 17 N CA 1.593 54.630 53.050 -0.022 0.000 0.852 17 N CB -0.436 38.045 38.487 -0.011 0.000 1.003 17 N HN 0.684 nan 8.380 nan 0.000 0.424 18 E N 0.245 120.424 120.200 -0.036 0.000 2.051 18 E HA -0.138 4.208 4.350 -0.006 0.000 0.192 18 E C 1.834 178.414 176.600 -0.034 0.000 0.991 18 E CA 0.604 56.985 56.400 -0.032 0.000 0.799 18 E CB -0.133 29.539 29.700 -0.046 0.000 0.748 18 E HN 0.097 nan 8.360 nan 0.000 0.449 19 L N 1.487 122.677 121.223 -0.055 0.000 2.083 19 L HA -0.178 4.158 4.340 -0.006 0.000 0.209 19 L C 2.151 179.003 176.870 -0.030 0.000 1.083 19 L CA 1.698 56.503 54.840 -0.059 0.000 0.752 19 L CB -0.265 41.744 42.059 -0.082 0.000 0.899 19 L HN -0.099 nan 8.230 nan 0.000 0.433 20 K N -0.876 119.510 120.400 -0.023 0.000 2.057 20 K HA -0.105 4.211 4.320 -0.006 0.000 0.207 20 K C 2.103 178.711 176.600 0.012 0.000 1.049 20 K CA 1.924 58.208 56.287 -0.006 0.000 0.931 20 K CB -0.495 32.000 32.500 -0.008 0.000 0.714 20 K HN 0.308 nan 8.250 nan 0.000 0.440 21 S N 0.413 116.122 115.700 0.014 0.000 2.368 21 S HA -0.013 4.453 4.470 -0.006 0.000 0.224 21 S C 1.720 176.358 174.600 0.064 0.000 1.029 21 S CA 1.171 59.390 58.200 0.031 0.000 0.988 21 S CB -0.261 62.954 63.200 0.025 0.000 0.838 21 S HN 0.266 nan 8.310 nan 0.000 0.462 22 L N 0.902 122.167 121.223 0.070 0.000 2.046 22 L HA -0.076 4.260 4.340 -0.006 0.000 0.208 22 L C 2.127 179.122 176.870 0.209 0.000 1.077 22 L CA 1.086 56.019 54.840 0.155 0.000 0.747 22 L CB -0.466 41.598 42.059 0.009 0.000 0.896 22 L HN 0.308 nan 8.230 nan 0.000 0.432 23 L N -0.609 120.674 121.223 0.100 0.000 2.201 23 L HA -0.206 4.130 4.340 -0.006 0.000 0.212 23 L C 1.874 178.793 176.870 0.082 0.000 1.105 23 L CA 0.686 55.583 54.840 0.095 0.000 0.775 23 L CB -0.482 41.601 42.059 0.040 0.000 0.913 23 L HN 0.250 nan 8.230 nan 0.000 0.440 24 D N 0.335 120.773 120.400 0.064 0.000 2.264 24 D HA -0.160 4.477 4.640 -0.006 0.000 0.208 24 D C 1.497 177.812 176.300 0.026 0.000 0.966 24 D CA 0.967 54.989 54.000 0.037 0.000 0.864 24 D CB 0.127 40.943 40.800 0.027 0.000 0.933 24 D HN 0.598 nan 8.370 nan 0.000 0.499 25 E N -0.292 119.932 120.200 0.040 0.000 2.501 25 E HA 0.065 4.411 4.350 -0.006 0.000 0.200 25 E C 1.603 178.154 176.600 -0.082 0.000 1.016 25 E CA -0.247 56.129 56.400 -0.040 0.000 0.921 25 E CB 0.050 29.695 29.700 -0.092 0.000 1.034 25 E HN 0.048 nan 8.360 nan 0.000 0.468 26 L N 1.765 123.019 121.223 0.051 0.000 2.017 26 L HA -0.135 4.201 4.340 -0.006 0.000 0.208 26 L C 1.659 178.531 176.870 0.003 0.000 1.073 26 L CA 1.929 56.823 54.840 0.090 0.000 0.745 26 L CB -0.518 41.623 42.059 0.136 0.000 0.894 26 L HN 0.071 nan 8.230 nan 0.000 0.432 27 N N -0.603 118.095 118.700 -0.003 0.000 2.120 27 N HA -0.178 4.558 4.740 -0.006 0.000 0.188 27 N C 1.946 177.432 175.510 -0.039 0.000 1.024 27 N CA 1.617 54.658 53.050 -0.014 0.000 0.852 27 N CB -0.681 37.801 38.487 -0.007 0.000 1.003 27 N HN 0.376 nan 8.380 nan 0.000 0.424 28 V N 1.725 121.602 119.914 -0.063 0.000 2.427 28 V HA -0.138 3.978 4.120 -0.006 0.000 0.248 28 V C 1.646 177.675 176.094 -0.110 0.000 1.051 28 V CA 1.548 63.801 62.300 -0.079 0.000 1.048 28 V CB -0.342 31.431 31.823 -0.082 0.000 0.666 28 V HN 0.227 nan 8.190 nan 0.000 0.456 29 N N 0.120 118.718 118.700 -0.169 0.000 2.188 29 N HA -0.165 4.571 4.740 -0.006 0.000 0.184 29 N C 1.814 177.264 175.510 -0.100 0.000 1.018 29 N CA 1.698 54.623 53.050 -0.207 0.000 0.858 29 N CB -0.263 37.955 38.487 -0.449 0.000 0.989 29 N HN 0.705 nan 8.380 nan 0.000 0.426 30 E N 0.736 120.903 120.200 -0.054 0.000 2.077 30 E HA -0.072 4.274 4.350 -0.006 0.000 0.193 30 E C 1.908 178.497 176.600 -0.019 0.000 0.989 30 E CA 0.624 57.016 56.400 -0.013 0.000 0.800 30 E CB -0.013 29.689 29.700 0.003 0.000 0.746 30 E HN 0.252 nan 8.360 nan 0.000 0.452 31 L N 0.260 121.464 121.223 -0.031 0.000 2.083 31 L HA -0.152 4.185 4.340 -0.006 0.000 0.209 31 L C 2.605 179.453 176.870 -0.036 0.000 1.083 31 L CA 0.976 55.799 54.840 -0.028 0.000 0.752 31 L CB -0.436 41.604 42.059 -0.031 0.000 0.899 31 L HN 0.219 nan 8.230 nan 0.000 0.433 32 A N 0.087 122.874 122.820 -0.054 0.000 1.972 32 A HA -0.203 4.113 4.320 -0.006 0.000 0.219 32 A C 2.368 179.913 177.584 -0.065 0.000 1.169 32 A CA 2.004 54.001 52.037 -0.067 0.000 0.635 32 A CB -0.913 18.031 19.000 -0.093 0.000 0.810 32 A HN 0.531 nan 8.150 nan 0.000 0.446 33 T N -2.989 111.539 114.554 -0.043 0.000 3.051 33 T HA 0.087 4.433 4.350 -0.006 0.000 0.269 33 T C 1.694 176.397 174.700 0.006 0.000 1.127 33 T CA 1.225 63.315 62.100 -0.017 0.000 1.107 33 T CB -0.541 68.360 68.868 0.055 0.000 0.898 33 T HN 0.384 nan 8.240 nan 0.000 0.517 34 G N 1.744 110.541 108.800 -0.005 0.000 2.462 34 G HA2 -0.173 3.783 3.960 -0.006 0.000 0.220 34 G HA3 -0.173 3.783 3.960 -0.006 0.000 0.220 34 G C 1.731 176.631 174.900 0.000 0.000 1.121 34 G CA 0.989 46.091 45.100 0.002 0.000 0.758 34 G HN 0.749 nan 8.290 nan 0.000 0.559 35 S N -0.792 114.897 115.700 -0.018 0.000 2.575 35 S HA 0.455 4.921 4.470 -0.006 0.000 0.215 35 S C 0.707 175.295 174.600 -0.020 0.000 0.966 35 S CA -0.469 57.718 58.200 -0.021 0.000 0.911 35 S CB -0.011 63.167 63.200 -0.036 0.000 0.780 35 S HN 0.186 nan 8.310 nan 0.000 0.514 36 L N 1.030 122.247 121.223 -0.010 0.000 2.298 36 L HA 0.480 4.816 4.340 -0.006 0.000 0.268 36 L C 0.572 177.531 176.870 0.149 0.000 1.010 36 L CA -1.202 53.646 54.840 0.013 0.000 0.812 36 L CB 0.354 42.316 42.059 -0.162 0.000 1.331 36 L HN 0.115 nan 8.230 nan 0.000 0.450 37 N N 0.675 119.536 118.700 0.269 0.000 2.293 37 N HA -0.095 4.641 4.740 -0.006 0.000 0.253 37 N C 0.946 176.635 175.510 0.299 0.000 1.248 37 N CA 0.650 53.865 53.050 0.276 0.000 0.845 37 N CB 1.173 39.835 38.487 0.292 0.000 1.073 37 N HN 0.757 nan 8.380 nan 0.000 0.464 38 T N 1.583 116.241 114.554 0.173 0.000 3.025 38 T HA -0.206 4.140 4.350 -0.006 0.000 0.270 38 T C 1.713 176.478 174.700 0.108 0.000 1.126 38 T CA 0.966 63.140 62.100 0.124 0.000 1.105 38 T CB -0.517 68.394 68.868 0.072 0.000 0.884 38 T HN 0.680 nan 8.240 nan 0.000 0.522 39 Y N 1.656 121.949 120.300 -0.012 0.000 2.102 39 Y HA -0.291 4.257 4.550 -0.004 0.000 0.280 39 Y C 1.950 177.771 175.900 -0.131 0.000 1.178 39 Y CA 1.313 59.335 58.100 -0.130 0.000 1.146 39 Y CB -0.665 37.622 38.460 -0.289 0.000 0.968 39 Y HN 0.252 nan 8.280 nan 0.000 0.504 40 Y N 0.095 120.418 120.300 0.039 0.000 2.200 40 Y HA -0.167 4.378 4.550 -0.007 0.000 0.290 40 Y C 2.535 178.372 175.900 -0.105 0.000 1.137 40 Y CA 1.724 59.797 58.100 -0.045 0.000 1.163 40 Y CB -0.611 37.901 38.460 0.087 0.000 0.988 40 Y HN 0.062 nan 8.280 nan 0.000 0.518 41 K N 1.159 121.617 120.400 0.096 0.000 2.032 41 K HA -0.210 4.106 4.320 -0.006 0.000 0.209 41 K C 2.240 178.818 176.600 -0.037 0.000 1.048 41 K CA 1.726 58.032 56.287 0.031 0.000 0.927 41 K CB -0.291 32.231 32.500 0.038 0.000 0.712 41 K HN 0.170 nan 8.250 nan 0.000 0.441 42 R N -0.591 119.856 120.500 -0.089 0.000 2.081 42 R HA -0.092 4.244 4.340 -0.006 0.000 0.235 42 R C 1.765 177.960 176.300 -0.176 0.000 1.131 42 R CA 2.070 58.098 56.100 -0.120 0.000 0.960 42 R CB -0.490 29.734 30.300 -0.126 0.000 0.856 42 R HN 0.269 nan 8.270 nan 0.000 0.436 43 T N 1.145 115.508 114.554 -0.319 0.000 2.777 43 T HA -0.077 4.270 4.350 -0.006 0.000 0.266 43 T C 1.738 176.349 174.700 -0.150 0.000 1.040 43 T CA 1.205 63.103 62.100 -0.337 0.000 1.141 43 T CB -0.115 68.350 68.868 -0.671 0.000 0.868 43 T HN 0.249 nan 8.240 nan 0.000 0.444 44 I N 0.570 121.095 120.570 -0.075 0.000 2.394 44 I HA -0.165 4.001 4.170 -0.006 0.000 0.251 44 I C 2.248 178.371 176.117 0.010 0.000 1.136 44 I CA 1.360 62.671 61.300 0.018 0.000 1.425 44 I CB -0.041 38.011 38.000 0.087 0.000 1.079 44 I HN 0.201 nan 8.210 nan 0.000 0.425 45 K N 0.613 121.004 120.400 -0.015 0.000 2.026 45 K HA -0.165 4.151 4.320 -0.006 0.000 0.208 45 K C 1.994 178.583 176.600 -0.019 0.000 1.048 45 K CA 1.611 57.891 56.287 -0.011 0.000 0.929 45 K CB -0.168 32.321 32.500 -0.019 0.000 0.713 45 K HN 0.332 nan 8.250 nan 0.000 0.439 46 I N 0.816 121.362 120.570 -0.041 0.000 2.142 46 I HA -0.292 3.874 4.170 -0.006 0.000 0.240 46 I C 2.252 178.350 176.117 -0.032 0.000 1.078 46 I CA 1.234 62.510 61.300 -0.041 0.000 1.343 46 I CB -0.226 37.738 38.000 -0.061 0.000 1.046 46 I HN 0.063 nan 8.210 nan 0.000 0.405 47 S N 0.645 116.321 115.700 -0.040 0.000 2.383 47 S HA -0.097 4.370 4.470 -0.006 0.000 0.227 47 S C 2.107 176.689 174.600 -0.030 0.000 1.026 47 S CA 1.254 59.427 58.200 -0.044 0.000 0.981 47 S CB -0.681 62.477 63.200 -0.070 0.000 0.818 47 S HN 0.643 nan 8.310 nan 0.000 0.472 48 G N 1.147 109.945 108.800 -0.003 0.000 2.418 48 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.217 48 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.217 48 G C 1.336 176.248 174.900 0.019 0.000 1.158 48 G CA 0.599 45.711 45.100 0.020 0.000 0.771 48 G HN 0.465 nan 8.290 nan 0.000 0.545 49 Q N 0.023 119.832 119.800 0.016 0.000 2.050 49 Q HA -0.061 4.275 4.340 -0.006 0.000 0.202 49 Q C 2.636 178.665 176.000 0.048 0.000 0.980 49 Q CA 1.365 57.184 55.803 0.026 0.000 0.840 49 Q CB -0.124 28.619 28.738 0.009 0.000 0.898 49 Q HN 0.403 nan 8.270 nan 0.000 0.424 50 K N 0.404 120.824 120.400 0.032 0.000 2.097 50 K HA -0.049 4.268 4.320 -0.006 0.000 0.206 50 K C 1.015 177.658 176.600 0.071 0.000 1.049 50 K CA 0.642 56.964 56.287 0.058 0.000 0.933 50 K CB -0.115 32.400 32.500 0.025 0.000 0.717 50 K HN 0.134 nan 8.250 nan 0.000 0.442 54 A N 1.143 123.920 122.820 -0.072 0.000 1.883 54 A HA -0.157 4.159 4.320 -0.006 0.000 0.217 54 A C 1.878 179.346 177.584 -0.193 0.000 1.186 54 A CA 2.093 54.042 52.037 -0.147 0.000 0.624 54 A CB -0.947 18.026 19.000 -0.046 0.000 0.822 54 A HN 0.530 nan 8.150 nan 0.000 0.444 55 L N 0.606 121.749 121.223 -0.133 0.000 2.083 55 L HA -0.158 4.178 4.340 -0.006 0.000 0.209 55 L C 2.401 179.192 176.870 -0.132 0.000 1.083 55 L CA 2.703 57.477 54.840 -0.111 0.000 0.752 55 L CB -0.471 41.547 42.059 -0.068 0.000 0.899 55 L HN 0.605 nan 8.230 nan 0.000 0.433 56 K N -1.448 118.847 120.400 -0.176 0.000 2.366 56 K HA -0.028 4.288 4.320 -0.006 0.000 0.198 56 K C 1.937 178.387 176.600 -0.250 0.000 1.044 56 K CA 1.080 57.262 56.287 -0.175 0.000 0.973 56 K CB -0.407 32.016 32.500 -0.127 0.000 0.767 56 K HN 0.400 nan 8.250 nan 0.000 0.475 57 S N 0.900 116.358 115.700 -0.403 0.000 2.406 57 S HA -0.037 4.429 4.470 -0.006 0.000 0.228 57 S C 0.947 175.444 174.600 -0.172 0.000 1.020 57 S CA 0.397 58.381 58.200 -0.361 0.000 0.965 57 S CB -0.196 62.706 63.200 -0.497 0.000 0.798 57 S HN 0.326 nan 8.310 nan 0.000 0.488 58 K N 0.919 121.233 120.400 -0.143 0.000 3.274 58 K HA -0.198 4.118 4.320 -0.006 0.000 0.300 58 K C -0.554 176.025 176.600 -0.035 0.000 1.230 58 K CA 1.162 57.404 56.287 -0.075 0.000 0.884 58 K CB -2.208 30.262 32.500 -0.051 0.000 1.242 58 K HN 0.790 nan 8.250 nan 0.000 0.467 59 D N -0.297 120.076 120.400 -0.046 0.000 2.312 59 D HA 0.150 4.787 4.640 -0.006 0.000 0.252 59 D C 1.137 177.461 176.300 0.039 0.000 1.150 59 D CA -0.248 53.761 54.000 0.014 0.000 0.870 59 D CB 0.310 41.115 40.800 0.009 0.000 1.153 59 D HN 0.087 nan 8.370 nan 0.000 0.457 60 F N 4.105 124.034 119.950 -0.036 0.000 2.091 60 F HA -0.196 4.328 4.527 -0.006 0.000 0.299 60 F C 1.828 177.612 175.800 -0.027 0.000 1.103 60 F CA 1.619 59.598 58.000 -0.035 0.000 1.228 60 F CB 0.126 39.106 39.000 -0.033 0.000 0.984 60 F HN 0.395 nan 8.300 nan 0.000 0.477 61 K N 0.348 120.862 120.400 0.191 0.000 2.057 61 K HA -0.124 4.192 4.320 -0.006 0.000 0.207 61 K C 1.095 177.679 176.600 -0.027 0.000 1.049 61 K CA 1.041 57.387 56.287 0.098 0.000 0.931 61 K CB -0.259 32.320 32.500 0.132 0.000 0.714 61 K HN 0.257 nan 8.250 nan 0.000 0.440 65 E N 2.358 122.510 120.200 -0.080 0.000 2.077 65 E HA 0.148 4.494 4.350 -0.006 0.000 0.193 65 E C 1.898 178.530 176.600 0.052 0.000 0.989 65 E CA 2.017 58.425 56.400 0.014 0.000 0.800 65 E CB -0.518 29.188 29.700 0.010 0.000 0.746 65 E HN 0.606 nan 8.360 nan 0.000 0.452 66 A N 0.707 123.519 122.820 -0.013 0.000 1.930 66 A HA -0.187 4.129 4.320 -0.006 0.000 0.217 66 A C 2.155 179.697 177.584 -0.070 0.000 1.175 66 A CA 1.780 53.798 52.037 -0.032 0.000 0.627 66 A CB -0.536 18.439 19.000 -0.041 0.000 0.815 66 A HN 0.247 nan 8.150 nan 0.000 0.443 67 K N -1.536 118.818 120.400 -0.077 0.000 2.026 67 K HA -0.222 4.094 4.320 -0.006 0.000 0.208 67 K C 1.960 178.519 176.600 -0.069 0.000 1.048 67 K CA 1.839 58.069 56.287 -0.096 0.000 0.929 67 K CB -0.441 32.002 32.500 -0.094 0.000 0.713 67 K HN 0.514 nan 8.250 nan 0.000 0.439 68 Y N 1.640 121.871 120.300 -0.115 0.000 2.097 68 Y HA -0.266 4.280 4.550 -0.007 0.000 0.282 68 Y C 2.240 178.088 175.900 -0.087 0.000 1.152 68 Y CA 1.802 59.851 58.100 -0.085 0.000 1.136 68 Y CB -0.189 38.234 38.460 -0.063 0.000 0.975 68 Y HN 0.171 nan 8.280 nan 0.000 0.498 69 Q N -0.393 119.301 119.800 -0.175 0.000 2.119 69 Q HA -0.147 4.189 4.340 -0.006 0.000 0.201 69 Q C 2.339 178.172 176.000 -0.278 0.000 0.972 69 Q CA 1.451 57.100 55.803 -0.257 0.000 0.847 69 Q CB -0.527 28.173 28.738 -0.064 0.000 0.903 69 Q HN 0.515 nan 8.270 nan 0.000 0.433 70 L N 0.925 121.975 121.223 -0.289 0.000 2.072 70 L HA -0.163 4.173 4.340 -0.006 0.000 0.205 70 L C 2.412 178.897 176.870 -0.642 0.000 1.079 70 L CA 1.670 56.230 54.840 -0.466 0.000 0.752 70 L CB -0.490 41.271 42.059 -0.496 0.000 0.906 70 L HN 0.102 nan 8.230 nan 0.000 0.436 71 Q N 0.047 119.582 119.800 -0.441 0.000 2.124 71 Q HA -0.261 4.075 4.340 -0.006 0.000 0.202 71 Q C 2.274 178.167 176.000 -0.178 0.000 0.977 71 Q CA 2.029 57.665 55.803 -0.279 0.000 0.850 71 Q CB -0.261 28.383 28.738 -0.156 0.000 0.901 71 Q HN 0.481 nan 8.270 nan 0.000 0.429 72 K N -0.462 119.774 120.400 -0.273 0.000 1.991 72 K HA -0.202 4.114 4.320 -0.006 0.000 0.212 72 K C 1.939 178.508 176.600 -0.052 0.000 1.049 72 K CA 1.689 57.846 56.287 -0.215 0.000 0.932 72 K CB -0.411 31.862 32.500 -0.378 0.000 0.717 72 K HN 0.335 nan 8.250 nan 0.000 0.441 73 I N 0.825 121.372 120.570 -0.038 0.000 2.315 73 I HA -0.234 3.932 4.170 -0.006 0.000 0.248 73 I C 1.674 177.944 176.117 0.254 0.000 1.117 73 I CA 1.281 62.647 61.300 0.110 0.000 1.404 73 I CB -0.358 37.688 38.000 0.076 0.000 1.071 73 I HN 0.229 nan 8.210 nan 0.000 0.419 74 Y N 1.007 121.309 120.300 0.003 0.000 2.128 74 Y HA -0.227 4.319 4.550 -0.008 0.000 0.284 74 Y C 2.555 178.460 175.900 0.008 0.000 1.154 74 Y CA 1.315 59.416 58.100 0.002 0.000 1.149 74 Y CB -1.528 36.923 38.460 -0.014 0.000 0.976 74 Y HN 0.292 nan 8.280 nan 0.000 0.505 75 N N 0.282 119.085 118.700 0.172 0.000 2.120 75 N HA -0.152 4.584 4.740 -0.006 0.000 0.188 75 N C 1.752 177.321 175.510 0.098 0.000 1.024 75 N CA 1.496 54.604 53.050 0.098 0.000 0.852 75 N CB -0.407 38.114 38.487 0.056 0.000 1.003 75 N HN 0.492 nan 8.380 nan 0.000 0.424 76 E N 0.301 120.587 120.200 0.144 0.000 2.077 76 E HA -0.071 4.275 4.350 -0.006 0.000 0.193 76 E C 2.002 178.717 176.600 0.191 0.000 0.989 76 E CA 0.595 57.125 56.400 0.217 0.000 0.800 76 E CB -0.092 29.803 29.700 0.325 0.000 0.746 76 E HN 0.345 nan 8.360 nan 0.000 0.452 77 I N 1.584 122.239 120.570 0.141 0.000 2.179 77 I HA -0.273 3.893 4.170 -0.006 0.000 0.242 77 I C 1.863 177.918 176.117 -0.104 0.000 1.088 77 I CA 1.095 62.353 61.300 -0.070 0.000 1.357 77 I CB -0.196 37.795 38.000 -0.014 0.000 1.051 77 I HN 0.019 nan 8.210 nan 0.000 0.409 78 D N 0.582 120.963 120.400 -0.031 0.000 2.123 78 D HA -0.178 4.458 4.640 -0.006 0.000 0.196 78 D C 2.174 178.452 176.300 -0.037 0.000 0.992 78 D CA 1.076 55.053 54.000 -0.038 0.000 0.833 78 D CB -0.241 40.554 40.800 -0.008 0.000 0.954 78 D HN 0.283 nan 8.370 nan 0.000 0.455 79 E N 0.483 120.676 120.200 -0.012 0.000 2.077 79 E HA -0.093 4.253 4.350 -0.006 0.000 0.193 79 E C 2.081 178.660 176.600 -0.034 0.000 0.989 79 E CA 0.851 57.247 56.400 -0.005 0.000 0.800 79 E CB -0.246 29.471 29.700 0.029 0.000 0.746 79 E HN 0.221 nan 8.360 nan 0.000 0.452 80 A N 0.862 123.631 122.820 -0.084 0.000 2.015 80 A HA -0.091 4.226 4.320 -0.006 0.000 0.219 80 A C 2.269 179.762 177.584 -0.152 0.000 1.163 80 A CA 0.824 52.764 52.037 -0.160 0.000 0.646 80 A CB -0.493 18.224 19.000 -0.471 0.000 0.806 80 A HN 0.172 nan 8.150 nan 0.000 0.448 81 L N -0.712 120.427 121.223 -0.140 0.000 2.395 81 L HA -0.011 4.326 4.340 -0.006 0.000 0.218 81 L C 1.062 177.892 176.870 -0.067 0.000 1.130 81 L CA 0.246 55.022 54.840 -0.108 0.000 0.826 81 L CB -0.266 41.730 42.059 -0.105 0.000 0.941 81 L HN 0.274 nan 8.230 nan 0.000 0.451 82 K N 0.000 120.368 120.400 -0.053 0.000 0.000 82 K HA 0.000 4.316 4.320 -0.006 0.000 0.000 82 K CA 0.000 56.267 56.287 -0.034 0.000 0.000 82 K CB 0.000 32.486 32.500 -0.023 0.000 0.000 82 K HN 0.000 nan 8.250 nan 0.000 0.000