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 3i20_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MKAKELREKS VEELNTELLN LLREQFNLRM QAASGQLQQS HLLKQVRRDV DATA SEQUENCE ARVKTLLNEK AGA 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 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N -0.809 119.593 120.400 0.002 0.000 3.003 2 K HA 0.452 4.772 4.320 0.000 0.000 0.213 2 K C 1.441 178.042 176.600 0.002 0.000 1.785 2 K CA 0.791 57.079 56.287 0.002 0.000 1.275 2 K CB -0.261 32.240 32.500 0.003 0.000 2.112 2 K HN 0.173 nan 8.250 nan 0.000 0.542 3 A N 1.772 124.594 122.820 0.002 0.000 2.121 3 A HA -0.095 4.225 4.320 0.000 0.000 0.218 3 A C 1.935 179.520 177.584 0.002 0.000 1.154 3 A CA 1.519 53.557 52.037 0.002 0.000 0.679 3 A CB -0.306 18.695 19.000 0.002 0.000 0.795 3 A HN 0.201 nan 8.150 nan 0.000 0.458 4 K N 0.121 120.522 120.400 0.002 0.000 2.031 4 K HA -0.133 4.187 4.320 0.000 0.000 0.205 4 K C 1.763 178.364 176.600 0.001 0.000 1.049 4 K CA 1.482 57.770 56.287 0.002 0.000 0.939 4 K CB -0.133 32.368 32.500 0.002 0.000 0.717 4 K HN 0.653 nan 8.250 nan 0.000 0.438 5 E N 0.823 121.024 120.200 0.001 0.000 2.028 5 E HA -0.136 4.214 4.350 0.000 0.000 0.190 5 E C 0.547 177.147 176.600 0.001 0.000 0.984 5 E CA -0.085 56.316 56.400 0.001 0.000 0.800 5 E CB -0.261 29.440 29.700 0.001 0.000 0.758 5 E HN 0.070 nan 8.360 nan 0.000 0.448 6 L N 2.041 123.264 121.223 0.001 0.000 2.706 6 L HA -0.140 4.200 4.340 0.000 0.000 0.282 6 L C 0.095 176.966 176.870 0.001 0.000 1.219 6 L CA 0.893 55.734 54.840 0.001 0.000 0.935 6 L CB -0.751 41.308 42.059 0.001 0.000 1.204 6 L HN 0.247 nan 8.230 nan 0.000 0.491 7 R N 3.200 123.701 120.500 0.001 0.000 2.823 7 R HA -0.176 4.164 4.340 0.000 0.000 0.294 7 R C -0.299 176.001 176.300 0.001 0.000 0.952 7 R CA 1.248 57.348 56.100 0.001 0.000 0.695 7 R CB -1.630 28.670 30.300 0.001 0.000 1.795 7 R HN 0.774 nan 8.270 nan 0.000 0.468 8 E N 1.645 121.846 120.200 0.000 0.000 3.042 8 E HA 0.229 4.580 4.350 0.000 0.000 0.144 8 E C -1.220 175.380 176.600 0.000 0.000 0.893 8 E CA 0.154 56.555 56.400 0.000 0.000 1.422 8 E CB 0.110 29.810 29.700 0.000 0.000 0.997 8 E HN 0.522 nan 8.360 nan 0.000 0.420 9 K N -1.125 119.275 120.400 -0.000 0.000 7.082 9 K HA -0.128 4.192 4.320 0.000 0.000 0.594 9 K C -0.014 176.586 176.600 -0.000 0.000 2.575 9 K CA 0.910 57.196 56.287 -0.000 0.000 2.012 9 K CB -1.046 31.453 32.500 -0.001 0.000 2.349 9 K HN 0.081 nan 8.250 nan 0.000 0.193 10 S N 1.237 116.936 115.700 -0.001 0.000 2.558 10 S HA 0.028 4.498 4.470 0.000 0.000 0.217 10 S C 1.333 175.933 174.600 -0.001 0.000 0.975 10 S CA 0.379 58.579 58.200 -0.001 0.000 0.912 10 S CB 0.412 63.612 63.200 -0.001 0.000 0.776 10 S HN 0.371 nan 8.310 nan 0.000 0.526 11 V N 1.393 121.306 119.914 -0.001 0.000 2.690 11 V HA 0.038 4.158 4.120 0.000 0.000 0.240 11 V C 2.328 178.421 176.094 -0.002 0.000 1.078 11 V CA 0.679 62.978 62.300 -0.002 0.000 1.102 11 V CB -0.306 31.515 31.823 -0.002 0.000 0.800 11 V HN 0.305 nan 8.190 nan 0.000 0.479 12 E N 0.547 120.746 120.200 -0.001 0.000 2.048 12 E HA -0.338 4.012 4.350 0.000 0.000 0.202 12 E C 2.135 178.735 176.600 -0.001 0.000 1.021 12 E CA 2.019 58.418 56.400 -0.001 0.000 0.825 12 E CB -0.125 29.574 29.700 -0.001 0.000 0.756 12 E HN 0.636 nan 8.360 nan 0.000 0.454 13 E N 0.220 120.419 120.200 -0.001 0.000 2.110 13 E HA -0.155 4.195 4.350 0.000 0.000 0.193 13 E C 1.944 178.544 176.600 -0.001 0.000 0.988 13 E CA 0.283 56.683 56.400 -0.000 0.000 0.804 13 E CB 0.049 29.749 29.700 -0.000 0.000 0.745 13 E HN 0.058 nan 8.360 nan 0.000 0.458 14 L N 1.155 122.377 121.223 -0.001 0.000 2.549 14 L HA -0.105 4.235 4.340 0.000 0.000 0.230 14 L C 1.041 177.910 176.870 -0.002 0.000 1.162 14 L CA 1.497 56.336 54.840 -0.002 0.000 0.834 14 L CB -0.910 41.148 42.059 -0.002 0.000 0.947 14 L HN 0.231 nan 8.230 nan 0.000 0.452 15 N N -1.970 116.729 118.700 -0.002 0.000 2.436 15 N HA -0.071 4.669 4.740 0.000 0.000 0.178 15 N C 1.469 176.978 175.510 -0.001 0.000 1.026 15 N CA 1.007 54.056 53.050 -0.002 0.000 0.880 15 N CB 0.260 38.745 38.487 -0.003 0.000 1.061 15 N HN 0.177 nan 8.380 nan 0.000 0.434 16 T N 1.288 115.842 114.554 -0.000 0.000 2.684 16 T HA -0.220 4.131 4.350 0.000 0.000 0.267 16 T C 1.668 176.369 174.700 0.002 0.000 1.036 16 T CA 1.585 63.686 62.100 0.001 0.000 1.148 16 T CB -0.400 68.468 68.868 0.001 0.000 0.863 16 T HN 0.319 nan 8.240 nan 0.000 0.436 17 E N 1.714 121.915 120.200 0.001 0.000 2.037 17 E HA -0.202 4.148 4.350 0.000 0.000 0.214 17 E C 2.035 178.637 176.600 0.003 0.000 1.041 17 E CA 1.328 57.730 56.400 0.002 0.000 0.872 17 E CB -0.994 28.707 29.700 0.001 0.000 0.785 17 E HN 0.248 nan 8.360 nan 0.000 0.476 18 L N -0.302 120.921 121.223 -0.000 0.000 2.189 18 L HA -0.156 4.184 4.340 0.000 0.000 0.214 18 L C 2.246 179.115 176.870 -0.001 0.000 1.097 18 L CA 1.406 56.244 54.840 -0.003 0.000 0.764 18 L CB -0.772 41.282 42.059 -0.008 0.000 0.900 18 L HN 0.326 nan 8.230 nan 0.000 0.436 19 L N -0.695 120.529 121.223 0.001 0.000 2.068 19 L HA -0.117 4.223 4.340 0.000 0.000 0.204 19 L C 2.162 179.040 176.870 0.013 0.000 1.076 19 L CA 1.392 56.234 54.840 0.005 0.000 0.753 19 L CB -1.261 40.800 42.059 0.003 0.000 0.910 19 L HN 0.290 nan 8.230 nan 0.000 0.439 20 N N -0.445 118.261 118.700 0.011 0.000 2.005 20 N HA -0.237 4.503 4.740 0.000 0.000 0.199 20 N C 1.818 177.346 175.510 0.030 0.000 1.054 20 N CA 1.755 54.815 53.050 0.016 0.000 0.864 20 N CB -0.344 38.149 38.487 0.010 0.000 1.063 20 N HN 0.153 nan 8.380 nan 0.000 0.428 21 L N 0.269 121.510 121.223 0.030 0.000 1.965 21 L HA -0.245 4.095 4.340 0.000 0.000 0.226 21 L C 2.204 179.114 176.870 0.067 0.000 1.083 21 L CA 0.880 55.750 54.840 0.049 0.000 0.790 21 L CB -1.044 41.035 42.059 0.033 0.000 0.898 21 L HN 0.293 nan 8.230 nan 0.000 0.439 22 L N -0.077 121.164 121.223 0.030 0.000 2.085 22 L HA -0.283 4.057 4.340 0.000 0.000 0.247 22 L C 2.688 179.594 176.870 0.061 0.000 1.096 22 L CA 1.880 56.727 54.840 0.011 0.000 0.845 22 L CB -0.924 41.130 42.059 -0.008 0.000 0.930 22 L HN 0.218 nan 8.230 nan 0.000 0.436 23 R N 0.079 120.608 120.500 0.048 0.000 2.162 23 R HA -0.138 4.202 4.340 0.000 0.000 0.153 23 R C 1.812 178.163 176.300 0.086 0.000 0.733 23 R CA 1.173 57.311 56.100 0.064 0.000 1.357 23 R CB -1.509 28.811 30.300 0.035 0.000 0.576 23 R HN 0.538 nan 8.270 nan 0.000 0.609 24 E N 1.206 121.435 120.200 0.048 0.000 2.154 24 E HA -0.322 4.028 4.350 0.000 0.000 0.240 24 E C 1.833 178.460 176.600 0.044 0.000 1.059 24 E CA 1.715 58.133 56.400 0.030 0.000 0.954 24 E CB -0.621 29.083 29.700 0.007 0.000 0.842 24 E HN 0.443 nan 8.360 nan 0.000 0.508 25 Q N -0.615 119.215 119.800 0.051 0.000 2.439 25 Q HA -0.145 4.196 4.340 0.000 0.000 0.211 25 Q C 1.852 177.902 176.000 0.083 0.000 0.978 25 Q CA 0.786 56.617 55.803 0.046 0.000 0.897 25 Q CB -0.034 28.730 28.738 0.043 0.000 0.956 25 Q HN 0.266 nan 8.270 nan 0.000 0.483 26 F N -0.314 119.630 119.950 -0.011 0.000 2.315 26 F HA 0.095 4.622 4.527 -0.000 0.000 0.284 26 F C 1.511 177.306 175.800 -0.008 0.000 1.049 26 F CA 0.878 58.873 58.000 -0.008 0.000 1.323 26 F CB -0.031 38.965 39.000 -0.007 0.000 1.113 26 F HN 0.026 nan 8.300 nan 0.000 0.544 27 N N 0.820 119.592 118.700 0.120 0.000 2.142 27 N HA -0.156 4.584 4.740 0.000 0.000 0.186 27 N C 1.995 177.449 175.510 -0.094 0.000 1.023 27 N CA 1.294 54.353 53.050 0.016 0.000 0.852 27 N CB -0.199 38.350 38.487 0.102 0.000 0.998 27 N HN 0.275 nan 8.380 nan 0.000 0.424 28 L N 1.105 122.293 121.223 -0.059 0.000 2.013 28 L HA -0.222 4.118 4.340 0.000 0.000 0.212 28 L C 2.742 179.543 176.870 -0.116 0.000 1.073 28 L CA 1.332 56.130 54.840 -0.069 0.000 0.753 28 L CB -0.352 41.677 42.059 -0.050 0.000 0.890 28 L HN 0.258 nan 8.230 nan 0.000 0.432 29 R N -0.707 119.688 120.500 -0.175 0.000 2.073 29 R HA -0.176 4.164 4.340 0.000 0.000 0.234 29 R C 2.348 178.489 176.300 -0.264 0.000 1.134 29 R CA 1.425 57.396 56.100 -0.215 0.000 0.952 29 R CB -0.067 30.075 30.300 -0.264 0.000 0.850 29 R HN 0.250 nan 8.270 nan 0.000 0.433 30 M N 0.497 119.852 119.600 -0.409 0.000 2.086 30 M HA -0.197 4.283 4.480 0.000 0.000 0.261 30 M C 2.263 178.464 176.300 -0.165 0.000 1.067 30 M CA 1.595 56.691 55.300 -0.341 0.000 1.116 30 M CB -1.084 31.264 32.600 -0.421 0.000 1.348 30 M HN 0.258 nan 8.290 nan 0.000 0.407 31 Q N -0.111 119.614 119.800 -0.125 0.000 2.002 31 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 31 Q C 2.019 177.983 176.000 -0.061 0.000 0.988 31 Q CA 2.347 58.110 55.803 -0.068 0.000 0.843 31 Q CB -0.113 28.598 28.738 -0.045 0.000 0.908 31 Q HN 0.455 nan 8.270 nan 0.000 0.420 32 A N 1.060 123.839 122.820 -0.068 0.000 1.859 32 A HA -0.212 4.108 4.320 0.000 0.000 0.217 32 A C 2.349 179.903 177.584 -0.051 0.000 1.198 32 A CA 2.286 54.293 52.037 -0.051 0.000 0.629 32 A CB -1.416 17.552 19.000 -0.053 0.000 0.830 32 A HN 0.631 nan 8.150 nan 0.000 0.446 33 A N -0.116 122.662 122.820 -0.070 0.000 2.131 33 A HA -0.002 4.318 4.320 0.000 0.000 0.220 33 A C 2.013 179.569 177.584 -0.048 0.000 1.158 33 A CA 1.907 53.908 52.037 -0.061 0.000 0.665 33 A CB -0.809 18.143 19.000 -0.080 0.000 0.795 33 A HN 1.165 nan 8.150 nan 0.000 0.460 34 S N -1.882 113.789 115.700 -0.048 0.000 2.602 34 S HA 0.430 4.900 4.470 0.000 0.000 0.246 34 S C 1.250 175.836 174.600 -0.023 0.000 1.009 34 S CA 0.766 58.946 58.200 -0.034 0.000 1.052 34 S CB -0.551 62.628 63.200 -0.035 0.000 0.778 34 S HN 1.809 nan 8.310 nan 0.000 0.455 35 G N 0.735 109.522 108.800 -0.022 0.000 2.220 35 G HA2 -0.328 3.632 3.960 0.000 0.000 0.269 35 G HA3 -0.328 3.632 3.960 0.000 0.000 0.269 35 G C 0.246 175.139 174.900 -0.012 0.000 0.977 35 G CA 0.795 45.886 45.100 -0.015 0.000 0.634 35 G HN 0.637 nan 8.290 nan 0.000 0.539 36 Q N -0.822 118.970 119.800 -0.015 0.000 2.931 36 Q HA 0.733 5.073 4.340 0.000 0.000 0.198 36 Q C 1.037 177.031 176.000 -0.009 0.000 1.137 36 Q CA -0.450 55.347 55.803 -0.010 0.000 0.590 36 Q CB 0.536 29.268 28.738 -0.010 0.000 4.856 36 Q HN 0.706 nan 8.270 nan 0.000 0.348 37 L N 1.473 122.693 121.223 -0.006 0.000 3.040 37 L HA -0.269 4.071 4.340 0.000 0.000 0.594 37 L C -0.075 176.802 176.870 0.011 0.000 1.002 37 L CA -0.174 54.666 54.840 -0.000 0.000 1.305 37 L CB 0.088 42.141 42.059 -0.011 0.000 1.539 37 L HN 0.786 nan 8.230 nan 0.000 0.746 38 Q N 2.125 121.938 119.800 0.021 0.000 2.062 38 Q HA -0.030 4.310 4.340 0.000 0.000 0.196 38 Q C 0.645 176.673 176.000 0.047 0.000 0.967 38 Q CA 2.012 57.831 55.803 0.025 0.000 0.832 38 Q CB 0.056 28.807 28.738 0.022 0.000 0.899 38 Q HN 0.774 nan 8.270 nan 0.000 0.442 39 Q N 0.585 120.436 119.800 0.085 0.000 2.441 39 Q HA 0.303 4.643 4.340 0.000 0.000 0.234 39 Q C 0.286 176.406 176.000 0.200 0.000 1.078 39 Q CA 0.163 56.081 55.803 0.192 0.000 0.907 39 Q CB 1.086 30.015 28.738 0.319 0.000 1.269 39 Q HN 0.150 nan 8.270 nan 0.000 0.502 40 S N 2.360 118.145 115.700 0.142 0.000 2.383 40 S HA -0.313 4.157 4.470 0.000 0.000 0.229 40 S C 1.673 176.326 174.600 0.089 0.000 1.030 40 S CA 1.608 59.858 58.200 0.082 0.000 1.002 40 S CB -0.981 62.253 63.200 0.056 0.000 0.829 40 S HN 0.954 nan 8.310 nan 0.000 0.467 41 H N 0.913 119.979 119.070 -0.007 0.000 2.496 41 H HA -0.055 4.501 4.556 0.000 0.000 0.296 41 H C 1.732 177.058 175.328 -0.004 0.000 1.107 41 H CA 1.074 57.119 56.048 -0.005 0.000 1.263 41 H CB -0.412 29.348 29.762 -0.004 0.000 1.369 41 H HN 0.218 nan 8.280 nan 0.000 0.541 42 L N 0.982 121.905 121.223 -0.499 0.000 1.943 42 L HA -0.178 4.162 4.340 0.000 0.000 0.215 42 L C 2.645 179.412 176.870 -0.171 0.000 1.074 42 L CA 1.641 56.247 54.840 -0.391 0.000 0.759 42 L CB -1.269 40.632 42.059 -0.264 0.000 0.888 42 L HN 0.415 nan 8.230 nan 0.000 0.433 43 L N -0.809 120.353 121.223 -0.101 0.000 2.077 43 L HA -0.403 3.937 4.340 0.000 0.000 0.231 43 L C 2.517 179.359 176.870 -0.046 0.000 1.100 43 L CA 2.007 56.812 54.840 -0.058 0.000 0.819 43 L CB -0.863 41.173 42.059 -0.038 0.000 0.913 43 L HN 0.283 nan 8.230 nan 0.000 0.446 44 K N 0.509 120.886 120.400 -0.038 0.000 1.975 44 K HA -0.212 4.108 4.320 0.000 0.000 0.230 44 K C 0.964 177.547 176.600 -0.028 0.000 1.044 44 K CA 1.727 58.001 56.287 -0.021 0.000 1.022 44 K CB -0.629 31.871 32.500 0.000 0.000 0.739 44 K HN 0.485 nan 8.250 nan 0.000 0.446 45 Q N -0.474 119.302 119.800 -0.040 0.000 2.614 45 Q HA 0.083 4.423 4.340 0.000 0.000 0.244 45 Q C 0.804 176.776 176.000 -0.046 0.000 1.097 45 Q CA 0.464 56.243 55.803 -0.038 0.000 0.986 45 Q CB 0.694 29.403 28.738 -0.048 0.000 1.308 45 Q HN 0.211 nan 8.270 nan 0.000 0.546 46 V N -1.464 118.431 119.914 -0.032 0.000 0.575 46 V HA -0.457 3.663 4.120 0.000 0.000 0.092 46 V C 2.156 178.242 176.094 -0.013 0.000 1.919 46 V CA 2.117 64.403 62.300 -0.024 0.000 3.435 46 V CB -1.595 30.209 31.823 -0.032 0.000 0.726 46 V HN 1.013 nan 8.190 nan 0.000 0.753 47 R N -0.120 120.371 120.500 -0.016 0.000 2.113 47 R HA -0.215 4.125 4.340 0.000 0.000 0.244 47 R C 2.334 178.631 176.300 -0.005 0.000 1.142 47 R CA 2.485 58.580 56.100 -0.008 0.000 0.953 47 R CB -0.234 30.060 30.300 -0.009 0.000 0.860 47 R HN 0.631 nan 8.270 nan 0.000 0.438 48 R N 0.054 120.550 120.500 -0.007 0.000 2.093 48 R HA -0.063 4.277 4.340 0.000 0.000 0.224 48 R C 1.768 178.067 176.300 -0.003 0.000 1.101 48 R CA 1.102 57.200 56.100 -0.004 0.000 0.979 48 R CB -0.393 29.905 30.300 -0.003 0.000 0.877 48 R HN 0.304 nan 8.270 nan 0.000 0.441 49 D N 0.694 121.091 120.400 -0.006 0.000 2.092 49 D HA -0.128 4.512 4.640 0.000 0.000 0.193 49 D C 2.073 178.372 176.300 -0.001 0.000 0.994 49 D CA 0.972 54.970 54.000 -0.004 0.000 0.828 49 D CB -0.472 40.324 40.800 -0.006 0.000 0.963 49 D HN -0.098 nan 8.370 nan 0.000 0.450 50 V N 1.575 121.489 119.914 -0.000 0.000 2.277 50 V HA -0.349 3.771 4.120 0.000 0.000 0.253 50 V C 2.500 178.595 176.094 0.002 0.000 1.067 50 V CA 2.132 64.433 62.300 0.002 0.000 1.047 50 V CB -0.950 30.875 31.823 0.005 0.000 0.649 50 V HN 0.243 nan 8.190 nan 0.000 0.447 51 A N 0.163 122.985 122.820 0.002 0.000 1.859 51 A HA -0.294 4.026 4.320 0.000 0.000 0.217 51 A C 2.317 179.902 177.584 0.002 0.000 1.198 51 A CA 2.394 54.432 52.037 0.002 0.000 0.629 51 A CB -0.588 18.413 19.000 0.002 0.000 0.830 51 A HN 0.587 nan 8.150 nan 0.000 0.446 52 R N -0.710 119.791 120.500 0.001 0.000 2.081 52 R HA -0.067 4.273 4.340 0.000 0.000 0.235 52 R C 1.958 178.259 176.300 0.001 0.000 1.131 52 R CA 1.337 57.438 56.100 0.001 0.000 0.960 52 R CB -0.821 29.480 30.300 0.001 0.000 0.856 52 R HN 0.372 nan 8.270 nan 0.000 0.436 53 V N 1.868 121.783 119.914 0.001 0.000 2.324 53 V HA -0.306 3.814 4.120 0.000 0.000 0.250 53 V C 2.101 178.196 176.094 0.001 0.000 1.060 53 V CA 1.931 64.232 62.300 0.001 0.000 1.042 53 V CB -0.429 31.395 31.823 0.001 0.000 0.650 53 V HN 0.353 nan 8.190 nan 0.000 0.450 54 K N -0.974 119.427 120.400 0.002 0.000 2.137 54 K HA -0.036 4.284 4.320 0.000 0.000 0.202 54 K C 2.294 178.895 176.600 0.002 0.000 1.052 54 K CA 1.284 57.572 56.287 0.002 0.000 0.961 54 K CB -0.325 32.176 32.500 0.003 0.000 0.741 54 K HN 0.396 nan 8.250 nan 0.000 0.452 55 T N 1.747 116.302 114.554 0.002 0.000 2.652 55 T HA -0.093 4.257 4.350 0.000 0.000 0.267 55 T C 0.591 175.292 174.700 0.001 0.000 1.039 55 T CA 0.826 62.927 62.100 0.002 0.000 1.153 55 T CB -0.116 68.753 68.868 0.002 0.000 0.863 55 T HN -0.095 nan 8.240 nan 0.000 0.428 56 L N 2.307 123.531 121.223 0.001 0.000 2.485 56 L HA 0.175 4.515 4.340 0.000 0.000 0.275 56 L C 0.971 177.842 176.870 0.001 0.000 1.207 56 L CA 0.513 55.354 54.840 0.001 0.000 0.855 56 L CB 0.449 42.509 42.059 0.001 0.000 1.114 56 L HN 0.426 nan 8.230 nan 0.000 0.485 57 L N 2.241 123.464 121.223 0.001 0.000 2.614 57 L HA -0.280 4.060 4.340 0.000 0.000 0.448 57 L C 0.825 177.695 176.870 0.000 0.000 0.707 57 L CA 1.837 56.678 54.840 0.000 0.000 3.083 57 L CB -1.213 40.846 42.059 0.000 0.000 0.738 57 L HN 0.732 nan 8.230 nan 0.000 0.734 58 N N 0.477 119.177 118.700 0.001 0.000 2.270 58 N HA 0.144 4.884 4.740 0.000 0.000 0.198 58 N C 1.192 176.702 175.510 0.001 0.000 1.117 58 N CA 0.941 53.992 53.050 0.001 0.000 0.845 58 N CB 0.180 38.668 38.487 0.001 0.000 0.980 58 N HN 0.892 nan 8.380 nan 0.000 0.486 59 E N -1.897 118.303 120.200 0.001 0.000 2.568 59 E HA 0.140 4.490 4.350 0.000 0.000 0.220 59 E C 1.507 178.107 176.600 0.001 0.000 0.869 59 E CA -0.007 56.393 56.400 0.001 0.000 1.268 59 E CB -0.132 29.569 29.700 0.001 0.000 1.252 59 E HN 0.097 nan 8.360 nan 0.000 0.606 60 K N 1.000 121.400 120.400 0.001 0.000 2.098 60 K HA 0.282 4.602 4.320 0.000 0.000 0.203 60 K C 0.613 177.213 176.600 0.000 0.000 1.051 60 K CA 0.866 57.154 56.287 0.000 0.000 0.957 60 K CB 0.124 32.624 32.500 0.000 0.000 0.738 60 K HN 0.187 nan 8.250 nan 0.000 0.447 61 A N -0.573 122.247 122.820 0.000 0.000 2.269 61 A HA 0.534 4.854 4.320 0.000 0.000 0.319 61 A C 0.939 178.523 177.584 0.000 0.000 1.110 61 A CA -0.051 51.986 52.037 0.000 0.000 0.847 61 A CB 0.394 19.393 19.000 -0.000 0.000 1.161 61 A HN 0.536 nan 8.150 nan 0.000 0.497 62 G N -1.212 107.588 108.800 0.000 0.000 2.302 62 G HA2 0.120 4.080 3.960 0.000 0.000 0.263 62 G HA3 0.120 4.080 3.960 0.000 0.000 0.263 62 G C 0.576 175.476 174.900 0.000 0.000 0.995 62 G CA 1.265 46.365 45.100 0.000 0.000 0.622 62 G HN 2.297 nan 8.290 nan 0.000 0.538 63 A N 0.000 122.820 122.820 0.000 0.000 2.254 63 A HA 0.000 4.320 4.320 0.000 0.000 0.244 63 A CA 0.000 52.037 52.037 0.000 0.000 0.836 63 A CB 0.000 19.000 19.000 0.000 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486