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 2xok_1_P DATA FIRST_RESID 1 DATA SEQUENCE MQLVLAAKYI GAGISTIGLL GAGIGIAIVF AALINGVSRN PSIKDTVFPM DATA SEQUENCE AILGFALSEA TGLFCLMVSF LLLFG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.269 176.300 -0.052 0.000 0.000 1 M CA 0.000 55.279 55.300 -0.034 0.000 0.000 1 M CB 0.000 32.584 32.600 -0.026 0.000 0.000 2 Q N 0.924 120.689 119.800 -0.058 0.000 2.250 2 Q HA 0.269 4.609 4.340 -0.000 0.000 0.200 2 Q C 1.580 177.521 176.000 -0.099 0.000 0.941 2 Q CA 0.920 56.673 55.803 -0.083 0.000 0.872 2 Q CB 0.382 29.078 28.738 -0.071 0.000 0.965 2 Q HN 0.873 nan 8.270 nan 0.000 0.480 3 L N -0.129 121.051 121.223 -0.073 0.000 2.093 3 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 3 L C 2.168 178.994 176.870 -0.074 0.000 1.085 3 L CA 0.729 55.527 54.840 -0.069 0.000 0.755 3 L CB -0.151 41.881 42.059 -0.046 0.000 0.904 3 L HN 0.159 nan 8.230 nan 0.000 0.435 4 V N -0.116 119.760 119.914 -0.063 0.000 2.407 4 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 4 V C 2.292 178.340 176.094 -0.078 0.000 1.055 4 V CA 1.485 63.754 62.300 -0.052 0.000 1.049 4 V CB -0.270 31.532 31.823 -0.034 0.000 0.662 4 V HN 0.352 nan 8.190 nan 0.000 0.455 5 L N -0.338 120.805 121.223 -0.132 0.000 2.109 5 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 5 L C 2.628 179.239 176.870 -0.430 0.000 1.086 5 L CA 1.321 56.011 54.840 -0.251 0.000 0.760 5 L CB -0.543 41.348 42.059 -0.280 0.000 0.910 5 L HN 0.328 nan 8.230 nan 0.000 0.437 6 A N -0.250 122.386 122.820 -0.306 0.000 1.873 6 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 6 A C 2.381 179.885 177.584 -0.133 0.000 1.186 6 A CA 1.610 53.486 52.037 -0.268 0.000 0.616 6 A CB -0.760 18.142 19.000 -0.162 0.000 0.823 6 A HN 0.385 nan 8.150 nan 0.000 0.442 7 A N -0.862 121.912 122.820 -0.077 0.000 2.119 7 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 7 A C 2.009 179.603 177.584 0.017 0.000 1.153 7 A CA 1.583 53.607 52.037 -0.022 0.000 0.692 7 A CB -0.356 18.631 19.000 -0.021 0.000 0.799 7 A HN 0.529 nan 8.150 nan 0.000 0.458 8 K N -1.366 119.051 120.400 0.027 0.000 2.155 8 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 8 K C 1.395 178.135 176.600 0.232 0.000 1.052 8 K CA 1.294 57.647 56.287 0.110 0.000 0.948 8 K CB -0.196 32.380 32.500 0.126 0.000 0.728 8 K HN 0.736 nan 8.250 nan 0.000 0.448 9 Y N -0.445 119.811 120.300 -0.075 0.000 2.347 9 Y HA -0.009 4.540 4.550 -0.000 0.000 0.294 9 Y C 2.073 177.933 175.900 -0.067 0.000 1.117 9 Y CA -0.004 58.044 58.100 -0.087 0.000 1.184 9 Y CB 0.241 38.652 38.460 -0.083 0.000 1.047 9 Y HN -0.038 nan 8.280 nan 0.000 0.546 10 I N -0.228 120.412 120.570 0.118 0.000 2.252 10 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 10 I C 2.630 178.765 176.117 0.030 0.000 1.102 10 I CA 1.356 62.687 61.300 0.051 0.000 1.385 10 I CB -0.633 37.384 38.000 0.029 0.000 1.064 10 I HN 0.242 nan 8.210 nan 0.000 0.414 11 G N 0.455 109.275 108.800 0.034 0.000 2.442 11 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 11 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 11 G C 1.779 176.684 174.900 0.009 0.000 1.141 11 G CA 0.867 45.980 45.100 0.021 0.000 0.763 11 G HN 0.502 nan 8.290 nan 0.000 0.554 12 A N 0.498 123.312 122.820 -0.010 0.000 1.970 12 A HA 0.302 4.622 4.320 -0.000 0.000 0.216 12 A C 2.618 180.174 177.584 -0.047 0.000 1.170 12 A CA 1.753 53.758 52.037 -0.054 0.000 0.645 12 A CB -0.621 18.287 19.000 -0.153 0.000 0.816 12 A HN 0.457 nan 8.150 nan 0.000 0.447 13 G N -0.197 108.583 108.800 -0.034 0.000 2.408 13 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.215 13 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.215 13 G C 1.366 176.265 174.900 -0.003 0.000 1.156 13 G CA 0.876 45.962 45.100 -0.023 0.000 0.793 13 G HN 0.361 nan 8.290 nan 0.000 0.535 14 I N 1.534 122.106 120.570 0.004 0.000 2.394 14 I HA -0.078 4.092 4.170 -0.000 0.000 0.251 14 I C 2.564 178.691 176.117 0.017 0.000 1.136 14 I CA 0.904 62.210 61.300 0.011 0.000 1.425 14 I CB -0.677 37.330 38.000 0.011 0.000 1.079 14 I HN 0.089 nan 8.210 nan 0.000 0.425 15 S N 0.676 116.387 115.700 0.020 0.000 2.474 15 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 15 S C 1.849 176.474 174.600 0.042 0.000 0.997 15 S CA 1.427 59.648 58.200 0.034 0.000 0.949 15 S CB -0.232 62.995 63.200 0.045 0.000 0.766 15 S HN 0.543 nan 8.310 nan 0.000 0.517 16 T N 1.198 115.772 114.554 0.032 0.000 3.085 16 T HA 0.161 4.511 4.350 -0.000 0.000 0.263 16 T C 1.477 176.198 174.700 0.034 0.000 1.127 16 T CA 0.349 62.472 62.100 0.038 0.000 1.103 16 T CB -0.267 68.617 68.868 0.027 0.000 0.921 16 T HN 0.266 nan 8.240 nan 0.000 0.510 17 I N 2.140 122.727 120.570 0.028 0.000 2.614 17 I HA 0.037 4.207 4.170 -0.000 0.000 0.258 17 I C 2.632 178.766 176.117 0.028 0.000 1.189 17 I CA 0.755 62.070 61.300 0.024 0.000 1.462 17 I CB -0.581 37.431 38.000 0.019 0.000 1.092 17 I HN 0.322 nan 8.210 nan 0.000 0.442 18 G N 0.302 109.122 108.800 0.034 0.000 2.471 18 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 18 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 18 G C 1.610 176.533 174.900 0.039 0.000 1.125 18 G CA 0.288 45.410 45.100 0.037 0.000 0.775 18 G HN 0.348 nan 8.290 nan 0.000 0.548 19 L N -0.073 121.175 121.223 0.041 0.000 2.376 19 L HA 0.133 4.472 4.340 -0.000 0.000 0.219 19 L C 2.583 179.473 176.870 0.035 0.000 1.133 19 L CA 0.016 54.880 54.840 0.040 0.000 0.816 19 L CB -0.276 41.810 42.059 0.045 0.000 0.933 19 L HN 0.210 nan 8.230 nan 0.000 0.449 20 L N 0.127 121.368 121.223 0.031 0.000 2.081 20 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 20 L C 2.359 179.247 176.870 0.029 0.000 1.080 20 L CA 1.768 56.625 54.840 0.028 0.000 0.754 20 L CB -0.441 41.633 42.059 0.024 0.000 0.893 20 L HN 0.271 nan 8.230 nan 0.000 0.433 21 G N -1.447 107.371 108.800 0.030 0.000 2.394 21 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 21 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 21 G C 1.569 176.490 174.900 0.034 0.000 1.165 21 G CA 0.564 45.682 45.100 0.031 0.000 0.784 21 G HN 0.547 nan 8.290 nan 0.000 0.535 22 A N 0.734 123.575 122.820 0.034 0.000 1.968 22 A HA 0.274 4.594 4.320 -0.000 0.000 0.217 22 A C 2.608 180.221 177.584 0.049 0.000 1.169 22 A CA 1.802 53.859 52.037 0.035 0.000 0.638 22 A CB -0.769 18.246 19.000 0.024 0.000 0.812 22 A HN 0.443 nan 8.150 nan 0.000 0.446 23 G N 0.193 109.019 108.800 0.044 0.000 2.404 23 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 23 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 23 G C 1.508 176.437 174.900 0.048 0.000 1.174 23 G CA 1.120 46.246 45.100 0.044 0.000 0.780 23 G HN 0.444 nan 8.290 nan 0.000 0.537 24 I N 1.320 121.916 120.570 0.043 0.000 2.315 24 I HA -0.051 4.119 4.170 -0.000 0.000 0.248 24 I C 3.055 179.209 176.117 0.061 0.000 1.117 24 I CA 0.782 62.109 61.300 0.046 0.000 1.404 24 I CB -0.369 37.653 38.000 0.036 0.000 1.071 24 I HN 0.252 nan 8.210 nan 0.000 0.419 25 G N 1.755 110.592 108.800 0.062 0.000 2.476 25 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 25 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 25 G C 1.546 176.515 174.900 0.115 0.000 1.164 25 G CA 0.689 45.832 45.100 0.072 0.000 0.768 25 G HN 0.189 nan 8.290 nan 0.000 0.560 26 I N 2.027 122.684 120.570 0.146 0.000 2.179 26 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 26 I C 3.305 179.571 176.117 0.247 0.000 1.088 26 I CA 1.152 62.601 61.300 0.250 0.000 1.357 26 I CB -1.593 36.554 38.000 0.245 0.000 1.051 26 I HN 0.267 nan 8.210 nan 0.000 0.409 27 A N 1.384 124.289 122.820 0.141 0.000 1.892 27 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 27 A C 2.437 180.110 177.584 0.148 0.000 1.188 27 A CA 1.833 53.942 52.037 0.120 0.000 0.631 27 A CB -0.980 18.060 19.000 0.067 0.000 0.822 27 A HN 0.386 nan 8.150 nan 0.000 0.447 28 I N -0.474 120.166 120.570 0.116 0.000 2.163 28 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 28 I C 2.373 178.550 176.117 0.099 0.000 1.085 28 I CA 1.455 62.810 61.300 0.091 0.000 1.347 28 I CB -0.254 37.786 38.000 0.066 0.000 1.044 28 I HN 0.197 nan 8.210 nan 0.000 0.408 29 V N 0.087 120.075 119.914 0.123 0.000 2.307 29 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 29 V C 2.182 178.299 176.094 0.038 0.000 1.045 29 V CA 1.872 64.214 62.300 0.069 0.000 1.024 29 V CB -0.704 31.157 31.823 0.063 0.000 0.651 29 V HN 0.240 nan 8.190 nan 0.000 0.449 30 F N 0.674 120.643 119.950 0.031 0.000 2.234 30 F HA -0.052 4.474 4.527 -0.000 0.000 0.299 30 F C 2.377 178.195 175.800 0.029 0.000 1.087 30 F CA 1.199 59.214 58.000 0.024 0.000 1.340 30 F CB -0.631 38.376 39.000 0.012 0.000 1.031 30 F HN 0.073 nan 8.300 nan 0.000 0.500 31 A N -0.135 122.802 122.820 0.195 0.000 1.873 31 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 31 A C 2.360 179.989 177.584 0.075 0.000 1.186 31 A CA 1.657 53.765 52.037 0.118 0.000 0.616 31 A CB -1.258 17.796 19.000 0.090 0.000 0.823 31 A HN 0.278 nan 8.150 nan 0.000 0.442 32 A N -0.581 122.271 122.820 0.053 0.000 2.066 32 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 32 A C 2.052 179.644 177.584 0.013 0.000 1.157 32 A CA 1.280 53.334 52.037 0.027 0.000 0.670 32 A CB -0.401 18.609 19.000 0.017 0.000 0.804 32 A HN 0.549 nan 8.150 nan 0.000 0.453 33 L N 0.751 121.972 121.223 -0.002 0.000 2.072 33 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 33 L C 2.273 179.162 176.870 0.031 0.000 1.079 33 L CA 2.439 57.265 54.840 -0.022 0.000 0.752 33 L CB -0.672 41.301 42.059 -0.142 0.000 0.906 33 L HN 0.634 nan 8.230 nan 0.000 0.436 34 I N -2.692 117.915 120.570 0.062 0.000 2.500 34 I HA -0.145 4.025 4.170 -0.000 0.000 0.252 34 I C 2.040 178.183 176.117 0.043 0.000 1.142 34 I CA 0.924 62.264 61.300 0.066 0.000 1.451 34 I CB -0.688 37.366 38.000 0.090 0.000 1.093 34 I HN 0.188 nan 8.210 nan 0.000 0.430 35 N N 2.206 120.929 118.700 0.039 0.000 2.142 35 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 35 N C 2.007 177.529 175.510 0.021 0.000 1.023 35 N CA 1.792 54.858 53.050 0.028 0.000 0.852 35 N CB -0.474 38.029 38.487 0.027 0.000 0.998 35 N HN 0.578 nan 8.380 nan 0.000 0.424 36 G N 0.078 108.890 108.800 0.019 0.000 2.443 36 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.219 36 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.219 36 G C 1.470 176.379 174.900 0.014 0.000 1.131 36 G CA 0.449 45.558 45.100 0.014 0.000 0.775 36 G HN 0.215 nan 8.290 nan 0.000 0.547 37 V N 1.065 120.990 119.914 0.018 0.000 3.541 37 V HA -0.006 4.114 4.120 -0.000 0.000 0.267 37 V C 2.359 178.458 176.094 0.009 0.000 1.213 37 V CA 1.338 63.646 62.300 0.014 0.000 1.149 37 V CB 0.370 32.203 31.823 0.017 0.000 0.822 37 V HN 0.293 nan 8.190 nan 0.000 0.462 38 S N 0.427 116.135 115.700 0.013 0.000 2.607 38 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 38 S C 1.719 176.323 174.600 0.007 0.000 0.969 38 S CA 0.561 58.767 58.200 0.010 0.000 0.927 38 S CB -0.091 63.116 63.200 0.013 0.000 0.772 38 S HN 0.618 nan 8.310 nan 0.000 0.533 39 R N 0.361 120.865 120.500 0.007 0.000 2.469 39 R HA 0.281 4.621 4.340 -0.000 0.000 0.250 39 R C 0.111 176.413 176.300 0.003 0.000 0.909 39 R CA -0.290 55.813 56.100 0.005 0.000 1.050 39 R CB 0.204 30.508 30.300 0.006 0.000 1.256 39 R HN 0.114 nan 8.270 nan 0.000 0.550 40 N N 0.146 118.848 118.700 0.003 0.000 5.925 40 N HA -0.159 4.581 4.740 -0.000 0.000 0.361 40 N C -2.167 173.344 175.510 0.001 0.000 0.922 40 N CA 1.238 54.288 53.050 0.000 0.000 1.177 40 N CB -0.909 37.576 38.487 -0.003 0.000 0.806 40 N HN 0.070 nan 8.380 nan 0.000 0.456 41 P HA 0.105 nan 4.420 nan 0.000 0.259 41 P C -0.137 177.159 177.300 -0.006 0.000 1.233 41 P CA 0.561 63.658 63.100 -0.004 0.000 0.827 41 P CB -0.021 31.676 31.700 -0.004 0.000 1.154 42 S N 0.432 116.132 115.700 0.000 0.000 4.183 42 S HA 0.140 4.610 4.470 -0.000 0.000 0.195 42 S C 1.100 175.703 174.600 0.006 0.000 1.421 42 S CA -0.683 57.519 58.200 0.003 0.000 0.920 42 S CB -1.184 62.022 63.200 0.010 0.000 1.525 42 S HN -0.069 nan 8.310 nan 0.000 0.447 43 I N 1.424 121.985 120.570 -0.015 0.000 2.071 43 I HA -0.007 4.162 4.170 -0.000 0.000 0.214 43 I C 0.870 176.960 176.117 -0.046 0.000 1.020 43 I CA 1.446 62.721 61.300 -0.042 0.000 1.334 43 I CB -0.258 37.694 38.000 -0.080 0.000 1.073 43 I HN 0.398 nan 8.210 nan 0.000 0.388 44 K N 1.445 121.785 120.400 -0.100 0.000 2.350 44 K HA 0.223 4.543 4.320 -0.000 0.000 0.279 44 K C -0.626 175.989 176.600 0.025 0.000 1.027 44 K CA 0.423 56.672 56.287 -0.064 0.000 0.969 44 K CB 0.101 32.532 32.500 -0.115 0.000 0.954 44 K HN 0.605 nan 8.250 nan 0.000 0.474 45 D N 1.990 122.442 120.400 0.088 0.000 10.699 45 D HA -0.180 4.460 4.640 -0.000 0.000 0.332 45 D C -0.161 176.175 176.300 0.060 0.000 3.140 45 D CA 1.383 55.422 54.000 0.064 0.000 2.729 45 D CB -0.547 40.272 40.800 0.031 0.000 1.225 45 D HN 0.741 nan 8.370 nan 0.000 0.945 46 T N 0.226 114.806 114.554 0.043 0.000 13.450 46 T HA -0.330 4.019 4.350 -0.000 0.000 0.419 46 T C 1.524 176.244 174.700 0.033 0.000 1.441 46 T CA 2.696 64.814 62.100 0.030 0.000 2.355 46 T CB -1.540 67.341 68.868 0.022 0.000 2.797 46 T HN 0.805 nan 8.240 nan 0.000 0.561 47 V N 0.543 120.487 119.914 0.050 0.000 2.725 47 V HA 0.221 4.341 4.120 -0.000 0.000 0.247 47 V C 1.790 177.922 176.094 0.064 0.000 1.058 47 V CA 1.932 64.257 62.300 0.042 0.000 1.080 47 V CB -0.611 31.237 31.823 0.041 0.000 0.713 47 V HN 0.482 nan 8.190 nan 0.000 0.465 48 F N 1.800 121.714 119.950 -0.061 0.000 2.234 48 F HA 0.099 4.625 4.527 -0.000 0.000 0.296 48 F C -0.247 175.514 175.800 -0.065 0.000 1.089 48 F CA 0.663 58.617 58.000 -0.076 0.000 1.343 48 F CB -1.204 37.763 39.000 -0.055 0.000 1.040 48 F HN 0.239 nan 8.300 nan 0.000 0.498 49 P HA -0.172 nan 4.420 nan 0.000 0.216 49 P C 1.808 179.044 177.300 -0.107 0.000 1.150 49 P CA 1.906 64.971 63.100 -0.058 0.000 0.837 49 P CB -0.174 31.530 31.700 0.007 0.000 0.786 50 M N -1.384 118.160 119.600 -0.094 0.000 2.236 50 M HA 0.011 4.491 4.480 -0.000 0.000 0.266 50 M C 2.148 178.363 176.300 -0.141 0.000 1.070 50 M CA 1.496 56.742 55.300 -0.089 0.000 1.137 50 M CB -0.751 31.814 32.600 -0.058 0.000 1.378 50 M HN -0.123 nan 8.290 nan 0.000 0.426 51 A N 0.789 123.466 122.820 -0.238 0.000 2.019 51 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 51 A C 2.011 179.379 177.584 -0.360 0.000 1.164 51 A CA 1.339 53.159 52.037 -0.361 0.000 0.644 51 A CB -0.789 17.889 19.000 -0.536 0.000 0.805 51 A HN 0.490 nan 8.150 nan 0.000 0.449 52 I N -1.291 119.077 120.570 -0.336 0.000 2.584 52 I HA -0.057 4.113 4.170 -0.000 0.000 0.255 52 I C 2.280 178.427 176.117 0.050 0.000 1.145 52 I CA 0.535 61.762 61.300 -0.123 0.000 1.462 52 I CB -0.137 37.736 38.000 -0.212 0.000 1.102 52 I HN 0.301 nan 8.210 nan 0.000 0.433 53 L N 0.742 121.941 121.223 -0.040 0.000 2.156 53 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 53 L C 2.377 179.233 176.870 -0.023 0.000 1.095 53 L CA 1.457 56.281 54.840 -0.026 0.000 0.770 53 L CB -0.400 41.635 42.059 -0.040 0.000 0.914 53 L HN 0.261 nan 8.230 nan 0.000 0.439 54 G N -0.779 108.008 108.800 -0.021 0.000 2.403 54 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.216 54 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.216 54 G C 1.398 176.322 174.900 0.040 0.000 1.154 54 G CA 0.631 45.727 45.100 -0.007 0.000 0.784 54 G HN 0.472 nan 8.290 nan 0.000 0.538 55 F N 2.518 122.443 119.950 -0.041 0.000 2.146 55 F HA 0.150 4.677 4.527 -0.000 0.000 0.298 55 F C 2.634 178.442 175.800 0.013 0.000 1.096 55 F CA 1.272 59.294 58.000 0.037 0.000 1.275 55 F CB -0.371 38.703 39.000 0.122 0.000 1.008 55 F HN 0.206 nan 8.300 nan 0.000 0.480 56 A N 1.285 123.856 122.820 -0.415 0.000 1.877 56 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 56 A C 2.265 179.647 177.584 -0.338 0.000 1.186 56 A CA 1.918 53.658 52.037 -0.495 0.000 0.620 56 A CB -1.351 17.536 19.000 -0.188 0.000 0.822 56 A HN 0.520 nan 8.150 nan 0.000 0.443 57 L N -0.644 120.468 121.223 -0.184 0.000 2.456 57 L HA -0.054 4.286 4.340 -0.000 0.000 0.224 57 L C 2.519 179.328 176.870 -0.102 0.000 1.148 57 L CA 1.155 55.926 54.840 -0.115 0.000 0.825 57 L CB -0.148 41.875 42.059 -0.059 0.000 0.937 57 L HN 0.466 nan 8.230 nan 0.000 0.450 58 S N -1.125 114.494 115.700 -0.134 0.000 2.497 58 S HA -0.017 4.453 4.470 -0.000 0.000 0.218 58 S C 1.693 176.221 174.600 -0.121 0.000 1.023 58 S CA 0.034 58.186 58.200 -0.080 0.000 0.913 58 S CB 0.205 63.399 63.200 -0.011 0.000 0.800 58 S HN 0.336 nan 8.310 nan 0.000 0.505 59 E N 0.444 120.479 120.200 -0.274 0.000 2.474 59 E HA 0.211 4.561 4.350 -0.000 0.000 0.194 59 E C 1.604 178.067 176.600 -0.228 0.000 1.041 59 E CA 0.371 56.607 56.400 -0.273 0.000 0.874 59 E CB 0.170 29.570 29.700 -0.501 0.000 0.914 59 E HN 0.552 nan 8.360 nan 0.000 0.498 60 A N 0.216 122.905 122.820 -0.219 0.000 2.119 60 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 60 A C 2.177 179.719 177.584 -0.070 0.000 1.153 60 A CA 1.224 53.141 52.037 -0.200 0.000 0.692 60 A CB -0.353 18.548 19.000 -0.165 0.000 0.799 60 A HN 0.146 nan 8.150 nan 0.000 0.458 61 T N -0.263 114.282 114.554 -0.014 0.000 2.701 61 T HA -0.032 4.318 4.350 -0.000 0.000 0.263 61 T C 2.029 176.761 174.700 0.053 0.000 1.040 61 T CA 1.456 63.590 62.100 0.057 0.000 1.147 61 T CB -0.570 68.318 68.868 0.033 0.000 0.865 61 T HN 0.548 nan 8.240 nan 0.000 0.426 62 G N 1.112 109.911 108.800 -0.001 0.000 2.422 62 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.218 62 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.218 62 G C 1.481 176.379 174.900 -0.004 0.000 1.146 62 G CA 0.444 45.547 45.100 0.005 0.000 0.769 62 G HN 0.432 nan 8.290 nan 0.000 0.547 63 L N -1.024 120.154 121.223 -0.075 0.000 2.179 63 L HA 0.207 4.547 4.340 -0.000 0.000 0.208 63 L C 2.470 179.305 176.870 -0.058 0.000 1.096 63 L CA 0.411 55.175 54.840 -0.126 0.000 0.779 63 L CB -0.238 41.671 42.059 -0.250 0.000 0.922 63 L HN 0.174 nan 8.230 nan 0.000 0.443 64 F N -1.851 118.086 119.950 -0.022 0.000 2.661 64 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 64 F C 2.342 178.150 175.800 0.013 0.000 1.137 64 F CA -0.031 57.965 58.000 -0.007 0.000 1.454 64 F CB 0.150 39.143 39.000 -0.012 0.000 1.103 64 F HN 0.192 nan 8.300 nan 0.000 0.577 65 C N -0.693 118.723 119.300 0.194 0.000 2.535 65 C HA 0.111 4.571 4.460 -0.000 0.000 0.310 65 C C 2.442 177.515 174.990 0.138 0.000 1.344 65 C CA -0.004 59.096 59.018 0.137 0.000 1.831 65 C CB -0.803 26.997 27.740 0.100 0.000 2.284 65 C HN 0.435 nan 8.230 nan 0.000 0.523 66 L N 0.468 121.771 121.223 0.133 0.000 2.291 66 L HA 0.088 4.428 4.340 -0.000 0.000 0.214 66 L C 2.176 179.191 176.870 0.242 0.000 1.120 66 L CA 1.513 56.465 54.840 0.187 0.000 0.799 66 L CB -0.528 41.591 42.059 0.100 0.000 0.925 66 L HN 0.322 nan 8.230 nan 0.000 0.446 67 M N -2.063 117.638 119.600 0.168 0.000 2.132 67 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 67 M C 1.900 178.329 176.300 0.215 0.000 1.065 67 M CA 1.414 56.822 55.300 0.180 0.000 1.122 67 M CB 0.033 32.742 32.600 0.182 0.000 1.365 67 M HN 0.107 nan 8.290 nan 0.000 0.411 68 V N -0.311 119.709 119.914 0.178 0.000 2.515 68 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 68 V C 2.412 178.585 176.094 0.132 0.000 1.058 68 V CA 1.873 64.253 62.300 0.133 0.000 1.064 68 V CB -0.916 30.962 31.823 0.091 0.000 0.675 68 V HN 0.680 nan 8.190 nan 0.000 0.461 69 S N -0.374 115.422 115.700 0.160 0.000 2.395 69 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 69 S C 1.889 176.539 174.600 0.084 0.000 1.027 69 S CA 1.015 59.274 58.200 0.098 0.000 0.965 69 S CB -0.641 62.611 63.200 0.087 0.000 0.812 69 S HN 0.420 nan 8.310 nan 0.000 0.482 70 F N 1.080 121.100 119.950 0.118 0.000 2.325 70 F HA 0.278 4.805 4.527 -0.000 0.000 0.299 70 F C 1.961 177.944 175.800 0.304 0.000 1.090 70 F CA 0.241 58.398 58.000 0.262 0.000 1.392 70 F CB -0.350 38.803 39.000 0.255 0.000 1.053 70 F HN 0.208 nan 8.300 nan 0.000 0.521 71 L N -0.541 120.878 121.223 0.326 0.000 2.093 71 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 71 L C 1.848 178.800 176.870 0.136 0.000 1.085 71 L CA 1.576 56.550 54.840 0.223 0.000 0.755 71 L CB -0.474 41.678 42.059 0.156 0.000 0.904 71 L HN 0.076 nan 8.230 nan 0.000 0.435 72 L N -1.334 119.930 121.223 0.067 0.000 2.591 72 L HA -0.011 4.329 4.340 -0.000 0.000 0.228 72 L C 1.304 178.101 176.870 -0.122 0.000 1.133 72 L CA 0.152 54.992 54.840 -0.001 0.000 0.880 72 L CB 0.013 42.074 42.059 0.004 0.000 1.033 72 L HN 0.227 nan 8.230 nan 0.000 0.450 73 L N -1.222 119.834 121.223 -0.277 0.000 2.858 73 L HA 0.275 4.614 4.340 -0.000 0.000 0.251 73 L C -0.782 175.473 176.870 -1.025 0.000 1.149 73 L CA -0.023 54.386 54.840 -0.717 0.000 0.955 73 L CB 0.572 42.004 42.059 -1.045 0.000 1.289 73 L HN 0.028 nan 8.230 nan 0.000 0.542 74 F N -0.558 119.391 119.950 -0.003 0.000 2.607 74 F HA 0.678 5.205 4.527 -0.000 0.000 0.322 74 F C 0.387 176.215 175.800 0.047 0.000 1.176 74 F CA -0.831 57.189 58.000 0.032 0.000 0.977 74 F CB 1.878 40.917 39.000 0.065 0.000 1.242 74 F HN -0.157 nan 8.300 nan 0.000 0.465 75 G N 0.000 108.917 108.800 0.194 0.000 5.446 75 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 75 G CA 0.000 nan 45.100 nan 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925