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 3orb_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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.002 0.000 1.302 2 K N -0.835 119.566 120.400 0.003 0.000 2.763 2 K HA 0.514 4.834 4.320 0.000 0.000 0.207 2 K C 1.471 178.072 176.600 0.002 0.000 1.532 2 K CA 0.923 57.211 56.287 0.002 0.000 1.059 2 K CB -0.263 32.239 32.500 0.003 0.000 1.854 2 K HN 0.223 nan 8.250 nan 0.000 0.497 3 A N 1.968 124.789 122.820 0.002 0.000 2.019 3 A HA -0.173 4.147 4.320 0.000 0.000 0.219 3 A C 2.000 179.585 177.584 0.002 0.000 1.164 3 A CA 1.815 53.853 52.037 0.002 0.000 0.644 3 A CB -0.405 18.597 19.000 0.002 0.000 0.805 3 A HN 0.246 nan 8.150 nan 0.000 0.449 4 K N 0.065 120.466 120.400 0.002 0.000 2.032 4 K HA -0.218 4.102 4.320 0.000 0.000 0.209 4 K C 1.778 178.378 176.600 0.002 0.000 1.048 4 K CA 1.899 58.187 56.287 0.002 0.000 0.927 4 K CB -0.166 32.335 32.500 0.002 0.000 0.712 4 K HN 0.688 nan 8.250 nan 0.000 0.441 5 E N 0.543 120.744 120.200 0.001 0.000 2.060 5 E HA -0.087 4.263 4.350 0.000 0.000 0.189 5 E C 0.413 177.014 176.600 0.001 0.000 0.974 5 E CA -0.255 56.146 56.400 0.001 0.000 0.808 5 E CB -0.139 29.562 29.700 0.001 0.000 0.768 5 E HN 0.076 nan 8.360 nan 0.000 0.453 6 L N 2.097 123.321 121.223 0.001 0.000 2.678 6 L HA -0.130 4.210 4.340 0.000 0.000 0.285 6 L C 0.027 176.898 176.870 0.001 0.000 1.233 6 L CA 0.781 55.622 54.840 0.001 0.000 0.920 6 L CB -0.531 41.529 42.059 0.001 0.000 1.176 6 L HN 0.207 nan 8.230 nan 0.000 0.495 7 R N 3.101 123.601 120.500 0.001 0.000 2.855 7 R HA -0.187 4.153 4.340 0.000 0.000 0.288 7 R C -0.150 176.150 176.300 0.001 0.000 0.942 7 R CA 1.287 57.388 56.100 0.001 0.000 0.705 7 R CB -1.493 28.808 30.300 0.001 0.000 1.791 7 R HN 0.810 nan 8.270 nan 0.000 0.478 8 E N 1.524 121.724 120.200 0.000 0.000 2.749 8 E HA 0.188 4.538 4.350 0.000 0.000 0.157 8 E C -1.204 175.396 176.600 -0.000 0.000 0.887 8 E CA 0.251 56.651 56.400 0.000 0.000 1.369 8 E CB 0.145 29.846 29.700 0.000 0.000 1.005 8 E HN 0.543 nan 8.360 nan 0.000 0.469 9 K N -1.138 119.262 120.400 -0.000 0.000 6.650 9 K HA -0.121 4.199 4.320 0.000 0.000 0.632 9 K C -0.100 176.499 176.600 -0.001 0.000 2.550 9 K CA 0.879 57.166 56.287 -0.000 0.000 1.969 9 K CB -1.127 31.373 32.500 -0.001 0.000 2.515 9 K HN 0.039 nan 8.250 nan 0.000 0.176 10 S N 1.528 117.228 115.700 -0.001 0.000 2.501 10 S HA -0.009 4.461 4.470 0.000 0.000 0.220 10 S C 1.472 176.071 174.600 -0.002 0.000 0.997 10 S CA 0.507 58.706 58.200 -0.001 0.000 0.919 10 S CB 0.324 63.524 63.200 -0.001 0.000 0.778 10 S HN 0.387 nan 8.310 nan 0.000 0.523 11 V N 2.017 121.930 119.914 -0.002 0.000 2.379 11 V HA -0.061 4.059 4.120 0.000 0.000 0.243 11 V C 2.411 178.503 176.094 -0.002 0.000 1.035 11 V CA 1.188 63.486 62.300 -0.002 0.000 1.035 11 V CB -0.491 31.331 31.823 -0.002 0.000 0.673 11 V HN 0.387 nan 8.190 nan 0.000 0.457 12 E N 0.368 120.567 120.200 -0.002 0.000 2.026 12 E HA -0.336 4.014 4.350 0.000 0.000 0.206 12 E C 2.185 178.784 176.600 -0.001 0.000 1.028 12 E CA 2.062 58.461 56.400 -0.001 0.000 0.845 12 E CB -0.262 29.437 29.700 -0.001 0.000 0.772 12 E HN 0.645 nan 8.360 nan 0.000 0.462 13 E N 0.324 120.523 120.200 -0.001 0.000 2.048 13 E HA -0.210 4.140 4.350 0.000 0.000 0.202 13 E C 2.086 178.685 176.600 -0.001 0.000 1.021 13 E CA 0.733 57.133 56.400 -0.001 0.000 0.825 13 E CB -0.113 29.587 29.700 -0.001 0.000 0.756 13 E HN 0.083 nan 8.360 nan 0.000 0.454 14 L N 1.187 122.409 121.223 -0.002 0.000 2.351 14 L HA -0.217 4.123 4.340 0.000 0.000 0.220 14 L C 1.339 178.206 176.870 -0.003 0.000 1.127 14 L CA 1.705 56.543 54.840 -0.003 0.000 0.786 14 L CB -1.024 41.033 42.059 -0.003 0.000 0.914 14 L HN 0.245 nan 8.230 nan 0.000 0.443 15 N N -1.993 116.705 118.700 -0.003 0.000 2.305 15 N HA -0.089 4.651 4.740 0.000 0.000 0.179 15 N C 1.528 177.037 175.510 -0.002 0.000 1.019 15 N CA 1.228 54.275 53.050 -0.004 0.000 0.869 15 N CB 0.088 38.573 38.487 -0.004 0.000 1.000 15 N HN 0.219 nan 8.380 nan 0.000 0.431 16 T N 0.969 115.522 114.554 -0.001 0.000 2.708 16 T HA -0.182 4.168 4.350 0.000 0.000 0.266 16 T C 1.658 176.359 174.700 0.001 0.000 1.037 16 T CA 1.357 63.457 62.100 -0.000 0.000 1.146 16 T CB -0.343 68.525 68.868 0.000 0.000 0.865 16 T HN 0.293 nan 8.240 nan 0.000 0.435 17 E N 1.772 121.972 120.200 0.000 0.000 2.063 17 E HA -0.213 4.137 4.350 0.000 0.000 0.221 17 E C 2.046 178.647 176.600 0.001 0.000 1.052 17 E CA 1.407 57.807 56.400 0.001 0.000 0.891 17 E CB -1.001 28.699 29.700 -0.000 0.000 0.792 17 E HN 0.236 nan 8.360 nan 0.000 0.482 18 L N -0.420 120.801 121.223 -0.002 0.000 2.021 18 L HA -0.201 4.139 4.340 0.000 0.000 0.215 18 L C 2.514 179.382 176.870 -0.004 0.000 1.074 18 L CA 1.740 56.577 54.840 -0.006 0.000 0.760 18 L CB -0.978 41.075 42.059 -0.011 0.000 0.889 18 L HN 0.343 nan 8.230 nan 0.000 0.433 19 L N -0.235 120.987 121.223 -0.001 0.000 2.012 19 L HA -0.242 4.098 4.340 0.000 0.000 0.210 19 L C 2.197 179.073 176.870 0.010 0.000 1.073 19 L CA 1.741 56.582 54.840 0.002 0.000 0.748 19 L CB -1.255 40.805 42.059 0.002 0.000 0.891 19 L HN 0.351 nan 8.230 nan 0.000 0.431 20 N N -0.738 117.968 118.700 0.010 0.000 2.005 20 N HA -0.231 4.509 4.740 0.000 0.000 0.199 20 N C 1.784 177.312 175.510 0.029 0.000 1.054 20 N CA 1.793 54.852 53.050 0.015 0.000 0.864 20 N CB -0.278 38.214 38.487 0.010 0.000 1.063 20 N HN 0.200 nan 8.380 nan 0.000 0.428 21 L N 0.295 121.536 121.223 0.030 0.000 1.944 21 L HA -0.217 4.123 4.340 0.000 0.000 0.218 21 L C 2.248 179.159 176.870 0.069 0.000 1.075 21 L CA 0.808 55.678 54.840 0.050 0.000 0.767 21 L CB -1.151 40.927 42.059 0.032 0.000 0.890 21 L HN 0.273 nan 8.230 nan 0.000 0.434 22 L N -0.035 121.202 121.223 0.024 0.000 2.035 22 L HA -0.271 4.069 4.340 0.000 0.000 0.243 22 L C 2.621 179.524 176.870 0.056 0.000 1.100 22 L CA 1.928 56.769 54.840 0.001 0.000 0.835 22 L CB -0.788 41.261 42.059 -0.016 0.000 0.927 22 L HN 0.206 nan 8.230 nan 0.000 0.442 23 R N 0.012 120.539 120.500 0.046 0.000 0.717 23 R HA -0.079 4.261 4.340 0.000 0.000 0.053 23 R C 1.742 178.091 176.300 0.083 0.000 0.433 23 R CA 0.721 56.859 56.100 0.063 0.000 2.142 23 R CB -1.328 28.992 30.300 0.034 0.000 0.472 23 R HN 0.508 nan 8.270 nan 0.000 0.803 24 E N 1.168 121.396 120.200 0.047 0.000 2.520 24 E HA -0.382 3.968 4.350 0.000 0.000 0.248 24 E C 1.786 178.414 176.600 0.048 0.000 0.958 24 E CA 1.953 58.371 56.400 0.030 0.000 1.105 24 E CB -0.720 28.984 29.700 0.006 0.000 1.086 24 E HN 0.432 nan 8.360 nan 0.000 0.523 25 Q N -0.433 119.396 119.800 0.049 0.000 2.118 25 Q HA -0.236 4.104 4.340 0.000 0.000 0.211 25 Q C 2.203 178.246 176.000 0.071 0.000 0.998 25 Q CA 2.250 58.081 55.803 0.047 0.000 0.872 25 Q CB -0.284 28.485 28.738 0.051 0.000 0.925 25 Q HN 0.351 nan 8.270 nan 0.000 0.414 26 F N 0.623 120.566 119.950 -0.011 0.000 2.163 26 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 26 F C 1.651 177.447 175.800 -0.008 0.000 1.094 26 F CA 1.683 59.678 58.000 -0.008 0.000 1.290 26 F CB -0.180 38.816 39.000 -0.007 0.000 1.017 26 F HN 0.126 nan 8.300 nan 0.000 0.483 27 N N 0.666 119.429 118.700 0.105 0.000 2.106 27 N HA -0.178 4.562 4.740 0.000 0.000 0.188 27 N C 1.987 177.428 175.510 -0.115 0.000 1.029 27 N CA 1.434 54.482 53.050 -0.004 0.000 0.848 27 N CB -0.319 38.225 38.487 0.094 0.000 1.007 27 N HN 0.280 nan 8.380 nan 0.000 0.423 28 L N 1.194 122.376 121.223 -0.068 0.000 1.997 28 L HA -0.252 4.088 4.340 0.000 0.000 0.216 28 L C 2.736 179.532 176.870 -0.124 0.000 1.074 28 L CA 1.405 56.199 54.840 -0.077 0.000 0.763 28 L CB -0.509 41.517 42.059 -0.055 0.000 0.890 28 L HN 0.253 nan 8.230 nan 0.000 0.434 29 R N -0.654 119.741 120.500 -0.174 0.000 2.097 29 R HA -0.215 4.125 4.340 0.000 0.000 0.236 29 R C 2.368 178.515 176.300 -0.255 0.000 1.135 29 R CA 1.758 57.734 56.100 -0.208 0.000 0.934 29 R CB -0.198 29.950 30.300 -0.254 0.000 0.846 29 R HN 0.261 nan 8.270 nan 0.000 0.431 30 M N 0.471 119.822 119.600 -0.415 0.000 2.065 30 M HA -0.228 4.252 4.480 0.000 0.000 0.259 30 M C 2.275 178.469 176.300 -0.175 0.000 1.069 30 M CA 1.671 56.762 55.300 -0.348 0.000 1.110 30 M CB -1.224 31.105 32.600 -0.452 0.000 1.328 30 M HN 0.264 nan 8.290 nan 0.000 0.405 31 Q N -0.340 119.376 119.800 -0.140 0.000 1.975 31 Q HA -0.169 4.171 4.340 0.000 0.000 0.205 31 Q C 2.043 178.004 176.000 -0.065 0.000 0.990 31 Q CA 2.324 58.081 55.803 -0.077 0.000 0.845 31 Q CB -0.135 28.569 28.738 -0.056 0.000 0.913 31 Q HN 0.480 nan 8.270 nan 0.000 0.420 32 A N 0.812 123.590 122.820 -0.070 0.000 1.892 32 A HA -0.186 4.134 4.320 0.000 0.000 0.218 32 A C 2.283 179.837 177.584 -0.050 0.000 1.188 32 A CA 2.095 54.102 52.037 -0.050 0.000 0.631 32 A CB -1.158 17.812 19.000 -0.050 0.000 0.822 32 A HN 0.605 nan 8.150 nan 0.000 0.447 33 A N -0.020 122.759 122.820 -0.068 0.000 2.067 33 A HA 0.050 4.370 4.320 0.000 0.000 0.219 33 A C 1.930 179.485 177.584 -0.048 0.000 1.158 33 A CA 1.631 53.633 52.037 -0.059 0.000 0.661 33 A CB -0.718 18.237 19.000 -0.075 0.000 0.801 33 A HN 1.067 nan 8.150 nan 0.000 0.452 34 S N -1.523 114.146 115.700 -0.051 0.000 2.699 34 S HA 0.443 4.913 4.470 0.000 0.000 0.251 34 S C 1.251 175.836 174.600 -0.026 0.000 1.179 34 S CA 0.650 58.828 58.200 -0.037 0.000 1.200 34 S CB -0.613 62.564 63.200 -0.040 0.000 0.848 34 S HN 1.752 nan 8.310 nan 0.000 0.472 35 G N 0.998 109.784 108.800 -0.023 0.000 2.377 35 G HA2 -0.360 3.600 3.960 0.000 0.000 0.250 35 G HA3 -0.360 3.600 3.960 0.000 0.000 0.250 35 G C 0.445 175.337 174.900 -0.014 0.000 1.039 35 G CA 0.736 45.827 45.100 -0.016 0.000 0.625 35 G HN 0.617 nan 8.290 nan 0.000 0.526 36 Q N -0.458 119.332 119.800 -0.016 0.000 2.972 36 Q HA 0.655 4.995 4.340 0.000 0.000 0.228 36 Q C 1.099 177.093 176.000 -0.010 0.000 1.152 36 Q CA -0.168 55.628 55.803 -0.012 0.000 0.505 36 Q CB 0.259 28.990 28.738 -0.012 0.000 5.275 36 Q HN 0.769 nan 8.270 nan 0.000 0.346 37 L N 1.403 122.622 121.223 -0.008 0.000 3.121 37 L HA -0.275 4.065 4.340 0.000 0.000 0.581 37 L C 0.014 176.891 176.870 0.011 0.000 1.002 37 L CA -0.055 54.784 54.840 -0.001 0.000 1.291 37 L CB 0.057 42.109 42.059 -0.012 0.000 1.409 37 L HN 0.780 nan 8.230 nan 0.000 0.691 38 Q N 2.197 122.009 119.800 0.021 0.000 2.089 38 Q HA -0.005 4.335 4.340 0.000 0.000 0.195 38 Q C 0.595 176.625 176.000 0.050 0.000 0.963 38 Q CA 1.882 57.700 55.803 0.026 0.000 0.834 38 Q CB 0.094 28.845 28.738 0.021 0.000 0.906 38 Q HN 0.762 nan 8.270 nan 0.000 0.452 39 Q N 0.565 120.418 119.800 0.089 0.000 2.490 39 Q HA 0.243 4.583 4.340 0.000 0.000 0.226 39 Q C 0.405 176.531 176.000 0.210 0.000 1.132 39 Q CA 0.227 56.153 55.803 0.206 0.000 0.928 39 Q CB 0.953 29.899 28.738 0.345 0.000 1.299 39 Q HN 0.186 nan 8.270 nan 0.000 0.528 40 S N 1.998 117.786 115.700 0.147 0.000 2.383 40 S HA -0.303 4.167 4.470 0.000 0.000 0.229 40 S C 1.689 176.346 174.600 0.095 0.000 1.030 40 S CA 1.603 59.854 58.200 0.085 0.000 1.002 40 S CB -0.874 62.361 63.200 0.058 0.000 0.829 40 S HN 0.931 nan 8.310 nan 0.000 0.467 41 H N 0.669 119.735 119.070 -0.006 0.000 2.492 41 H HA -0.007 4.549 4.556 0.000 0.000 0.296 41 H C 1.748 177.074 175.328 -0.004 0.000 1.095 41 H CA 1.000 57.045 56.048 -0.004 0.000 1.281 41 H CB -0.351 29.409 29.762 -0.003 0.000 1.374 41 H HN 0.228 nan 8.280 nan 0.000 0.545 42 L N 1.005 121.961 121.223 -0.445 0.000 1.989 42 L HA -0.152 4.188 4.340 0.000 0.000 0.211 42 L C 2.590 179.356 176.870 -0.173 0.000 1.071 42 L CA 1.449 56.055 54.840 -0.391 0.000 0.749 42 L CB -1.206 40.699 42.059 -0.257 0.000 0.890 42 L HN 0.425 nan 8.230 nan 0.000 0.431 43 L N -0.715 120.449 121.223 -0.098 0.000 2.051 43 L HA -0.312 4.028 4.340 0.000 0.000 0.214 43 L C 2.543 179.386 176.870 -0.046 0.000 1.076 43 L CA 1.579 56.385 54.840 -0.057 0.000 0.758 43 L CB -0.694 41.343 42.059 -0.037 0.000 0.890 43 L HN 0.253 nan 8.230 nan 0.000 0.433 44 K N 0.724 121.099 120.400 -0.040 0.000 1.969 44 K HA -0.184 4.136 4.320 0.000 0.000 0.223 44 K C 1.047 177.630 176.600 -0.029 0.000 1.048 44 K CA 1.338 57.612 56.287 -0.022 0.000 0.983 44 K CB -0.481 32.018 32.500 -0.001 0.000 0.738 44 K HN 0.405 nan 8.250 nan 0.000 0.446 45 Q N -0.205 119.569 119.800 -0.043 0.000 2.700 45 Q HA 0.082 4.422 4.340 0.000 0.000 0.232 45 Q C 0.877 176.849 176.000 -0.048 0.000 1.110 45 Q CA 0.444 56.222 55.803 -0.042 0.000 1.026 45 Q CB 0.593 29.299 28.738 -0.053 0.000 1.311 45 Q HN 0.174 nan 8.270 nan 0.000 0.583 46 V N -1.967 117.926 119.914 -0.035 0.000 0.631 46 V HA -0.472 3.648 4.120 0.000 0.000 0.092 46 V C 2.080 178.166 176.094 -0.013 0.000 1.502 46 V CA 2.070 64.355 62.300 -0.024 0.000 3.284 46 V CB -1.686 30.118 31.823 -0.031 0.000 0.547 46 V HN 1.025 nan 8.190 nan 0.000 0.554 47 R N 0.271 120.762 120.500 -0.015 0.000 2.140 47 R HA -0.237 4.103 4.340 0.000 0.000 0.250 47 R C 2.345 178.642 176.300 -0.005 0.000 1.150 47 R CA 2.706 58.802 56.100 -0.007 0.000 0.966 47 R CB -0.287 30.008 30.300 -0.009 0.000 0.869 47 R HN 0.722 nan 8.270 nan 0.000 0.445 48 R N -0.319 120.177 120.500 -0.008 0.000 2.080 48 R HA -0.047 4.293 4.340 0.000 0.000 0.222 48 R C 1.842 178.140 176.300 -0.003 0.000 1.107 48 R CA 1.153 57.250 56.100 -0.004 0.000 0.980 48 R CB -0.320 29.977 30.300 -0.004 0.000 0.879 48 R HN 0.240 nan 8.270 nan 0.000 0.439 49 D N 0.805 121.201 120.400 -0.006 0.000 2.108 49 D HA -0.163 4.477 4.640 0.000 0.000 0.190 49 D C 2.024 178.324 176.300 -0.001 0.000 0.995 49 D CA 1.285 55.283 54.000 -0.004 0.000 0.834 49 D CB -0.506 40.290 40.800 -0.006 0.000 0.967 49 D HN -0.106 nan 8.370 nan 0.000 0.446 50 V N 1.231 121.144 119.914 -0.001 0.000 2.277 50 V HA -0.362 3.758 4.120 0.000 0.000 0.255 50 V C 2.439 178.535 176.094 0.002 0.000 1.074 50 V CA 2.279 64.581 62.300 0.002 0.000 1.058 50 V CB -0.997 30.829 31.823 0.004 0.000 0.656 50 V HN 0.299 nan 8.190 nan 0.000 0.449 51 A N -0.679 122.142 122.820 0.002 0.000 1.933 51 A HA -0.221 4.099 4.320 0.000 0.000 0.218 51 A C 2.344 179.929 177.584 0.002 0.000 1.175 51 A CA 1.882 53.920 52.037 0.002 0.000 0.628 51 A CB -0.466 18.535 19.000 0.002 0.000 0.814 51 A HN 0.560 nan 8.150 nan 0.000 0.444 52 R N -0.619 119.882 120.500 0.001 0.000 2.070 52 R HA -0.101 4.239 4.340 0.000 0.000 0.232 52 R C 2.072 178.373 176.300 0.001 0.000 1.138 52 R CA 1.603 57.704 56.100 0.001 0.000 0.936 52 R CB -0.805 29.496 30.300 0.001 0.000 0.839 52 R HN 0.365 nan 8.270 nan 0.000 0.429 53 V N 1.845 121.760 119.914 0.001 0.000 2.278 53 V HA -0.326 3.794 4.120 0.000 0.000 0.251 53 V C 2.030 178.124 176.094 0.001 0.000 1.062 53 V CA 2.021 64.321 62.300 0.001 0.000 1.038 53 V CB -0.484 31.339 31.823 0.001 0.000 0.646 53 V HN 0.375 nan 8.190 nan 0.000 0.447 54 K N -0.755 119.646 120.400 0.002 0.000 2.296 54 K HA -0.028 4.292 4.320 0.000 0.000 0.200 54 K C 2.181 178.782 176.600 0.001 0.000 1.048 54 K CA 1.239 57.527 56.287 0.002 0.000 0.966 54 K CB -0.234 32.268 32.500 0.002 0.000 0.754 54 K HN 0.457 nan 8.250 nan 0.000 0.466 55 T N 1.397 115.952 114.554 0.001 0.000 2.770 55 T HA -0.022 4.328 4.350 0.000 0.000 0.263 55 T C 0.602 175.303 174.700 0.001 0.000 1.039 55 T CA 0.558 62.658 62.100 0.001 0.000 1.142 55 T CB 0.026 68.895 68.868 0.002 0.000 0.868 55 T HN -0.084 nan 8.240 nan 0.000 0.435 56 L N 2.387 123.611 121.223 0.001 0.000 2.467 56 L HA 0.227 4.567 4.340 0.000 0.000 0.270 56 L C 1.053 177.923 176.870 0.001 0.000 1.205 56 L CA 0.332 55.173 54.840 0.001 0.000 0.828 56 L CB 0.565 42.625 42.059 0.001 0.000 1.101 56 L HN 0.395 nan 8.230 nan 0.000 0.479 57 L N 1.658 122.881 121.223 0.000 0.000 2.590 57 L HA -0.297 4.043 4.340 0.000 0.000 0.437 57 L C 0.927 177.798 176.870 0.000 0.000 0.699 57 L CA 1.890 56.730 54.840 0.000 0.000 3.223 57 L CB -1.269 40.790 42.059 0.000 0.000 0.615 57 L HN 0.707 nan 8.230 nan 0.000 0.771 58 N N 0.882 119.582 118.700 0.000 0.000 2.383 58 N HA 0.068 4.808 4.740 0.000 0.000 0.192 58 N C 1.283 176.794 175.510 0.001 0.000 1.141 58 N CA 1.061 54.111 53.050 0.001 0.000 0.851 58 N CB 0.068 38.556 38.487 0.001 0.000 0.976 58 N HN 0.917 nan 8.380 nan 0.000 0.465 59 E N -1.786 118.415 120.200 0.001 0.000 2.467 59 E HA 0.129 4.479 4.350 0.000 0.000 0.213 59 E C 1.614 178.214 176.600 0.000 0.000 0.823 59 E CA -0.065 56.335 56.400 0.001 0.000 1.233 59 E CB -0.176 29.525 29.700 0.001 0.000 1.233 59 E HN 0.050 nan 8.360 nan 0.000 0.585 60 K N 0.988 121.389 120.400 0.000 0.000 2.062 60 K HA 0.193 4.513 4.320 0.000 0.000 0.205 60 K C 0.708 177.308 176.600 0.000 0.000 1.051 60 K CA 0.978 57.265 56.287 0.000 0.000 0.941 60 K CB 0.030 32.530 32.500 0.000 0.000 0.719 60 K HN 0.220 nan 8.250 nan 0.000 0.440 61 A N -0.773 122.047 122.820 -0.000 0.000 2.252 61 A HA 0.512 4.832 4.320 0.000 0.000 0.305 61 A C 1.020 178.604 177.584 -0.000 0.000 1.097 61 A CA -0.007 52.029 52.037 -0.000 0.000 0.849 61 A CB 0.163 19.162 19.000 -0.000 0.000 1.142 61 A HN 0.522 nan 8.150 nan 0.000 0.499 62 G N -1.492 107.308 108.800 -0.000 0.000 2.322 62 G HA2 0.109 4.070 3.960 0.000 0.000 0.264 62 G HA3 0.109 4.070 3.960 0.000 0.000 0.264 62 G C 0.581 175.481 174.900 0.000 0.000 0.992 62 G CA 1.456 46.556 45.100 -0.000 0.000 0.624 62 G HN 2.336 nan 8.290 nan 0.000 0.543 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