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 2wwq_1_1 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 0.495 120.899 120.400 0.007 0.000 1.997 2 K HA 0.167 4.487 4.320 0.000 0.000 0.219 2 K C 1.519 178.122 176.600 0.005 0.000 1.023 2 K CA 1.384 57.675 56.287 0.006 0.000 1.003 2 K CB -0.455 32.048 32.500 0.005 0.000 0.842 2 K HN 0.688 nan 8.250 nan 0.000 0.445 3 A N 1.967 124.790 122.820 0.004 0.000 2.076 3 A HA -0.220 4.100 4.320 0.000 0.000 0.220 3 A C 2.047 179.633 177.584 0.004 0.000 1.160 3 A CA 1.641 53.680 52.037 0.004 0.000 0.653 3 A CB -0.522 18.480 19.000 0.004 0.000 0.801 3 A HN 0.391 nan 8.150 nan 0.000 0.455 4 K N -0.126 120.276 120.400 0.004 0.000 1.977 4 K HA -0.233 4.087 4.320 0.000 0.000 0.218 4 K C 1.822 178.424 176.600 0.004 0.000 1.051 4 K CA 1.810 58.100 56.287 0.004 0.000 0.953 4 K CB -0.263 32.240 32.500 0.005 0.000 0.727 4 K HN 0.438 nan 8.250 nan 0.000 0.445 5 E N 0.837 121.040 120.200 0.004 0.000 2.097 5 E HA -0.227 4.123 4.350 0.000 0.000 0.196 5 E C 2.050 178.652 176.600 0.003 0.000 1.000 5 E CA 0.971 57.374 56.400 0.004 0.000 0.804 5 E CB -0.385 29.318 29.700 0.004 0.000 0.740 5 E HN 0.280 nan 8.360 nan 0.000 0.454 6 L N 1.589 122.814 121.223 0.003 0.000 2.131 6 L HA -0.148 4.192 4.340 0.000 0.000 0.210 6 L C 2.239 179.110 176.870 0.002 0.000 1.092 6 L CA 1.733 56.574 54.840 0.003 0.000 0.759 6 L CB -0.281 41.779 42.059 0.003 0.000 0.903 6 L HN 0.069 nan 8.230 nan 0.000 0.435 7 R N -1.168 119.333 120.500 0.002 0.000 2.317 7 R HA 0.152 4.492 4.340 0.000 0.000 0.208 7 R C -0.019 176.282 176.300 0.002 0.000 0.914 7 R CA -0.068 56.033 56.100 0.002 0.000 1.060 7 R CB -0.321 29.981 30.300 0.002 0.000 1.015 7 R HN 0.180 nan 8.270 nan 0.000 0.498 8 E N 2.082 122.283 120.200 0.002 0.000 2.313 8 E HA 0.144 4.494 4.350 0.000 0.000 0.276 8 E C -0.763 175.838 176.600 0.001 0.000 1.031 8 E CA -0.452 55.949 56.400 0.001 0.000 0.857 8 E CB 1.304 31.005 29.700 0.001 0.000 1.040 8 E HN -0.003 nan 8.360 nan 0.000 0.408 9 K N 0.794 121.194 120.400 0.000 0.000 2.202 9 K HA 0.102 4.422 4.320 0.000 0.000 0.264 9 K C 1.296 177.896 176.600 -0.000 0.000 1.010 9 K CA -0.110 56.177 56.287 0.000 0.000 0.940 9 K CB 0.640 33.140 32.500 -0.000 0.000 0.983 9 K HN 0.336 nan 8.250 nan 0.000 0.475 10 S N 0.619 116.319 115.700 -0.000 0.000 2.422 10 S HA -0.244 4.226 4.470 0.000 0.000 0.248 10 S C 1.855 176.454 174.600 -0.002 0.000 1.069 10 S CA 2.423 60.622 58.200 -0.001 0.000 1.214 10 S CB -0.495 62.705 63.200 -0.001 0.000 1.122 10 S HN 0.498 nan 8.310 nan 0.000 0.432 11 V N 0.983 120.896 119.914 -0.002 0.000 2.313 11 V HA -0.234 3.886 4.120 0.000 0.000 0.253 11 V C 2.265 178.358 176.094 -0.002 0.000 1.070 11 V CA 2.253 64.551 62.300 -0.002 0.000 1.057 11 V CB -1.229 30.592 31.823 -0.002 0.000 0.653 11 V HN 0.389 nan 8.190 nan 0.000 0.450 12 E N 0.936 121.135 120.200 -0.002 0.000 2.001 12 E HA -0.202 4.148 4.350 0.000 0.000 0.195 12 E C 2.273 178.872 176.600 -0.002 0.000 1.002 12 E CA 1.933 58.332 56.400 -0.001 0.000 0.819 12 E CB -0.646 29.053 29.700 -0.001 0.000 0.769 12 E HN 0.833 nan 8.360 nan 0.000 0.454 13 E N 0.905 121.104 120.200 -0.001 0.000 2.160 13 E HA -0.163 4.187 4.350 0.000 0.000 0.195 13 E C 2.397 178.996 176.600 -0.002 0.000 0.991 13 E CA 0.565 56.965 56.400 -0.001 0.000 0.810 13 E CB -0.252 29.448 29.700 -0.000 0.000 0.742 13 E HN 0.140 nan 8.360 nan 0.000 0.466 14 L N 1.933 123.154 121.223 -0.003 0.000 1.971 14 L HA -0.259 4.081 4.340 0.000 0.000 0.215 14 L C 2.240 179.107 176.870 -0.006 0.000 1.072 14 L CA 1.584 56.422 54.840 -0.004 0.000 0.758 14 L CB -0.658 41.399 42.059 -0.005 0.000 0.889 14 L HN 0.310 nan 8.230 nan 0.000 0.433 15 N N -1.655 117.041 118.700 -0.006 0.000 2.512 15 N HA -0.102 4.638 4.740 0.000 0.000 0.183 15 N C 1.314 176.820 175.510 -0.007 0.000 1.073 15 N CA 1.435 54.481 53.050 -0.008 0.000 0.911 15 N CB -0.333 38.150 38.487 -0.007 0.000 0.964 15 N HN 0.351 nan 8.380 nan 0.000 0.447 16 T N 1.099 115.651 114.554 -0.004 0.000 3.035 16 T HA -0.067 4.283 4.350 0.000 0.000 0.259 16 T C 1.800 176.498 174.700 -0.003 0.000 1.078 16 T CA 0.808 62.907 62.100 -0.003 0.000 1.132 16 T CB 0.114 68.981 68.868 -0.000 0.000 0.900 16 T HN 0.571 nan 8.240 nan 0.000 0.480 17 E N 1.432 121.630 120.200 -0.004 0.000 2.190 17 E HA 0.067 4.417 4.350 0.000 0.000 0.191 17 E C 2.043 178.639 176.600 -0.006 0.000 0.978 17 E CA 0.281 56.680 56.400 -0.003 0.000 0.839 17 E CB -0.570 29.129 29.700 -0.002 0.000 0.787 17 E HN 0.352 nan 8.360 nan 0.000 0.473 18 L N 0.544 121.760 121.223 -0.012 0.000 2.079 18 L HA -0.183 4.157 4.340 0.000 0.000 0.210 18 L C 2.599 179.456 176.870 -0.022 0.000 1.081 18 L CA 0.672 55.499 54.840 -0.022 0.000 0.752 18 L CB -0.360 41.683 42.059 -0.026 0.000 0.896 18 L HN 0.232 nan 8.230 nan 0.000 0.433 19 L N 0.093 121.308 121.223 -0.014 0.000 2.005 19 L HA -0.178 4.162 4.340 0.000 0.000 0.207 19 L C 2.287 179.159 176.870 0.003 0.000 1.072 19 L CA 1.717 56.552 54.840 -0.008 0.000 0.744 19 L CB -0.965 41.092 42.059 -0.004 0.000 0.895 19 L HN 0.250 nan 8.230 nan 0.000 0.433 20 N N -0.095 118.608 118.700 0.006 0.000 2.011 20 N HA -0.272 4.468 4.740 0.000 0.000 0.199 20 N C 1.824 177.347 175.510 0.022 0.000 1.047 20 N CA 2.082 55.139 53.050 0.013 0.000 0.863 20 N CB -0.931 37.562 38.487 0.010 0.000 1.056 20 N HN 0.319 nan 8.380 nan 0.000 0.427 21 L N 0.600 121.833 121.223 0.018 0.000 1.961 21 L HA 0.013 4.353 4.340 0.000 0.000 0.210 21 L C 0.421 177.317 176.870 0.043 0.000 1.072 21 L CA 1.473 56.331 54.840 0.029 0.000 0.749 21 L CB -0.383 41.682 42.059 0.009 0.000 0.889 21 L HN 0.087 nan 8.230 nan 0.000 0.432 22 L N 1.349 122.572 121.223 -0.001 0.000 2.265 22 L HA 0.406 4.746 4.340 0.000 0.000 0.289 22 L C -0.116 176.741 176.870 -0.021 0.000 1.033 22 L CA -0.894 53.919 54.840 -0.044 0.000 0.814 22 L CB 1.058 43.014 42.059 -0.172 0.000 1.203 22 L HN 0.258 nan 8.230 nan 0.000 0.423 23 R N 2.393 122.919 120.500 0.043 0.000 3.407 23 R HA -0.152 4.188 4.340 0.000 0.000 0.277 23 R C 0.043 176.378 176.300 0.060 0.000 1.119 23 R CA 0.499 56.642 56.100 0.072 0.000 0.750 23 R CB -1.970 28.345 30.300 0.026 0.000 1.258 23 R HN 0.876 nan 8.270 nan 0.000 0.432 24 E N -1.443 118.798 120.200 0.068 0.000 2.581 24 E HA 0.062 4.412 4.350 0.000 0.000 0.195 24 E C 0.996 177.624 176.600 0.047 0.000 0.936 24 E CA 0.028 56.455 56.400 0.045 0.000 1.387 24 E CB 0.398 30.114 29.700 0.026 0.000 1.424 24 E HN 0.345 nan 8.360 nan 0.000 0.742 25 Q N -0.635 119.212 119.800 0.077 0.000 2.459 25 Q HA 0.188 4.528 4.340 0.000 0.000 0.260 25 Q C 1.506 177.574 176.000 0.113 0.000 0.828 25 Q CA -0.131 55.714 55.803 0.068 0.000 0.987 25 Q CB 0.495 29.266 28.738 0.055 0.000 1.216 25 Q HN 0.139 nan 8.270 nan 0.000 0.558 26 F N 3.151 123.093 119.950 -0.013 0.000 2.069 26 F HA -0.307 4.220 4.527 0.000 0.000 0.298 26 F C 1.727 177.518 175.800 -0.014 0.000 1.113 26 F CA 2.423 60.415 58.000 -0.012 0.000 1.214 26 F CB -0.108 38.886 39.000 -0.009 0.000 0.978 26 F HN 0.285 nan 8.300 nan 0.000 0.474 27 N N 0.875 119.674 118.700 0.165 0.000 2.061 27 N HA -0.265 4.475 4.740 0.000 0.000 0.193 27 N C 1.671 177.145 175.510 -0.061 0.000 1.030 27 N CA 2.363 55.430 53.050 0.027 0.000 0.856 27 N CB -1.200 37.324 38.487 0.061 0.000 1.023 27 N HN 0.428 nan 8.380 nan 0.000 0.424 28 L N 0.232 121.433 121.223 -0.038 0.000 1.989 28 L HA -0.157 4.183 4.340 0.000 0.000 0.211 28 L C 2.829 179.642 176.870 -0.094 0.000 1.071 28 L CA 1.881 56.683 54.840 -0.064 0.000 0.749 28 L CB -0.603 41.425 42.059 -0.051 0.000 0.890 28 L HN 0.391 nan 8.230 nan 0.000 0.431 29 R N -0.302 120.135 120.500 -0.104 0.000 2.189 29 R HA -0.125 4.215 4.340 0.000 0.000 0.223 29 R C 1.923 178.115 176.300 -0.179 0.000 1.092 29 R CA 1.128 57.159 56.100 -0.116 0.000 0.989 29 R CB -0.122 30.135 30.300 -0.072 0.000 0.876 29 R HN 0.294 nan 8.270 nan 0.000 0.457 30 M N 0.724 120.161 119.600 -0.272 0.000 2.299 30 M HA 0.043 4.523 4.480 0.000 0.000 0.264 30 M C 2.153 178.352 176.300 -0.167 0.000 1.095 30 M CA 1.339 56.471 55.300 -0.280 0.000 1.165 30 M CB -0.943 31.390 32.600 -0.445 0.000 1.349 30 M HN 0.192 nan 8.290 nan 0.000 0.446 31 Q N 0.580 120.297 119.800 -0.137 0.000 2.002 31 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 31 Q C 2.255 178.212 176.000 -0.073 0.000 0.988 31 Q CA 2.032 57.781 55.803 -0.090 0.000 0.843 31 Q CB -0.381 28.316 28.738 -0.069 0.000 0.908 31 Q HN 0.563 nan 8.270 nan 0.000 0.420 32 A N 1.054 123.830 122.820 -0.075 0.000 1.940 32 A HA -0.141 4.179 4.320 0.000 0.000 0.219 32 A C 2.189 179.740 177.584 -0.056 0.000 1.176 32 A CA 1.672 53.673 52.037 -0.061 0.000 0.631 32 A CB -0.730 18.231 19.000 -0.065 0.000 0.814 32 A HN 0.416 nan 8.150 nan 0.000 0.446 33 A N -1.590 121.189 122.820 -0.069 0.000 2.239 33 A HA 0.222 4.542 4.320 0.000 0.000 0.209 33 A C 1.923 179.477 177.584 -0.051 0.000 1.171 33 A CA 1.583 53.584 52.037 -0.060 0.000 0.768 33 A CB -0.336 18.619 19.000 -0.074 0.000 0.790 33 A HN 0.570 nan 8.150 nan 0.000 0.478 34 S N -3.022 112.648 115.700 -0.051 0.000 2.787 34 S HA 0.418 4.888 4.470 0.000 0.000 0.255 34 S C 1.110 175.691 174.600 -0.032 0.000 1.051 34 S CA 1.148 59.324 58.200 -0.041 0.000 1.124 34 S CB 0.175 63.346 63.200 -0.047 0.000 1.104 34 S HN 1.618 nan 8.310 nan 0.000 0.623 35 G N 1.115 109.895 108.800 -0.032 0.000 2.218 35 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 35 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 35 G C -0.246 174.641 174.900 -0.022 0.000 0.994 35 G CA -0.198 44.888 45.100 -0.024 0.000 0.637 35 G HN 0.509 nan 8.290 nan 0.000 0.505 36 Q N 0.662 120.446 119.800 -0.027 0.000 2.263 36 Q HA 0.608 4.948 4.340 0.000 0.000 0.270 36 Q C 0.554 176.541 176.000 -0.022 0.000 1.104 36 Q CA 0.065 55.855 55.803 -0.022 0.000 0.909 36 Q CB 0.287 29.010 28.738 -0.026 0.000 1.214 36 Q HN 0.772 nan 8.270 nan 0.000 0.400 37 L N 2.230 123.445 121.223 -0.013 0.000 1.435 37 L HA -0.282 4.058 4.340 0.000 0.000 0.394 37 L C -0.175 176.689 176.870 -0.010 0.000 1.004 37 L CA 0.930 55.765 54.840 -0.008 0.000 1.225 37 L CB -0.306 41.748 42.059 -0.008 0.000 0.571 37 L HN 0.726 nan 8.230 nan 0.000 0.324 38 Q N 3.455 123.257 119.800 0.003 0.000 3.008 38 Q HA 0.174 4.514 4.340 0.000 0.000 0.307 38 Q C -0.481 175.537 176.000 0.029 0.000 1.273 38 Q CA -0.317 55.491 55.803 0.008 0.000 1.091 38 Q CB 0.590 29.336 28.738 0.014 0.000 1.393 38 Q HN 0.368 nan 8.270 nan 0.000 0.521 39 Q N 0.384 120.187 119.800 0.004 0.000 2.834 39 Q HA 0.211 4.551 4.340 0.000 0.000 0.271 39 Q C 0.401 176.327 176.000 -0.122 0.000 1.196 39 Q CA -0.082 55.724 55.803 0.005 0.000 1.063 39 Q CB 1.204 29.910 28.738 -0.053 0.000 1.265 39 Q HN 0.307 nan 8.270 nan 0.000 0.526 40 S N 0.221 115.917 115.700 -0.006 0.000 2.414 40 S HA -0.133 4.337 4.470 0.000 0.000 0.227 40 S C 1.528 176.119 174.600 -0.015 0.000 1.022 40 S CA 1.189 59.382 58.200 -0.012 0.000 0.958 40 S CB -0.134 63.085 63.200 0.031 0.000 0.797 40 S HN 0.808 nan 8.310 nan 0.000 0.493 41 H N 1.249 120.317 119.070 -0.004 0.000 2.489 41 H HA 0.127 4.683 4.556 0.000 0.000 0.293 41 H C 1.621 176.948 175.328 -0.000 0.000 1.066 41 H CA 1.046 57.093 56.048 -0.002 0.000 1.305 41 H CB -0.608 29.153 29.762 -0.001 0.000 1.386 41 H HN 0.284 nan 8.280 nan 0.000 0.551 42 L N 0.167 121.067 121.223 -0.538 0.000 2.201 42 L HA -0.069 4.271 4.340 0.000 0.000 0.212 42 L C 2.215 179.005 176.870 -0.133 0.000 1.105 42 L CA 0.608 55.230 54.840 -0.363 0.000 0.775 42 L CB -0.273 41.540 42.059 -0.410 0.000 0.913 42 L HN 0.338 nan 8.230 nan 0.000 0.440 43 L N -0.238 120.929 121.223 -0.095 0.000 2.093 43 L HA -0.207 4.133 4.340 0.000 0.000 0.208 43 L C 2.688 179.548 176.870 -0.018 0.000 1.085 43 L CA 1.220 56.032 54.840 -0.047 0.000 0.755 43 L CB -0.538 41.496 42.059 -0.041 0.000 0.904 43 L HN 0.255 nan 8.230 nan 0.000 0.435 44 K N 0.700 121.097 120.400 -0.005 0.000 2.026 44 K HA -0.170 4.150 4.320 0.000 0.000 0.208 44 K C 1.136 177.745 176.600 0.014 0.000 1.048 44 K CA 0.969 57.262 56.287 0.011 0.000 0.929 44 K CB 0.030 32.547 32.500 0.028 0.000 0.713 44 K HN 0.421 nan 8.250 nan 0.000 0.439 45 Q N -0.738 119.074 119.800 0.019 0.000 2.414 45 Q HA 0.154 4.495 4.340 0.000 0.000 0.206 45 Q C 1.019 177.025 176.000 0.009 0.000 1.058 45 Q CA -0.015 55.801 55.803 0.020 0.000 1.025 45 Q CB 0.951 29.711 28.738 0.037 0.000 1.196 45 Q HN -0.016 nan 8.270 nan 0.000 0.586 46 V N -2.106 117.815 119.914 0.011 0.000 0.550 46 V HA -0.491 3.629 4.120 0.000 0.000 0.092 46 V C 2.169 178.269 176.094 0.010 0.000 2.065 46 V CA 2.504 64.809 62.300 0.008 0.000 3.496 46 V CB -1.828 29.997 31.823 0.002 0.000 0.788 46 V HN 0.999 nan 8.190 nan 0.000 0.820 47 R N 1.078 121.583 120.500 0.009 0.000 2.082 47 R HA -0.133 4.207 4.340 0.000 0.000 0.234 47 R C 1.809 178.116 176.300 0.011 0.000 1.136 47 R CA 2.281 58.387 56.100 0.010 0.000 0.935 47 R CB -0.201 30.104 30.300 0.008 0.000 0.842 47 R HN 0.674 nan 8.270 nan 0.000 0.430 48 R N 0.322 120.828 120.500 0.011 0.000 4.160 48 R HA -0.027 4.313 4.340 0.000 0.000 0.216 48 R C -0.048 176.258 176.300 0.011 0.000 2.009 48 R CA 0.191 56.297 56.100 0.011 0.000 1.664 48 R CB 0.085 30.392 30.300 0.012 0.000 1.216 48 R HN 0.367 nan 8.270 nan 0.000 0.648 49 D N -1.831 118.576 120.400 0.011 0.000 2.017 49 D HA -0.053 4.587 4.640 0.000 0.000 0.336 49 D C 1.288 177.594 176.300 0.009 0.000 1.104 49 D CA 0.082 54.088 54.000 0.010 0.000 0.965 49 D CB -0.056 40.751 40.800 0.012 0.000 1.864 49 D HN -0.004 nan 8.370 nan 0.000 0.538 50 V N 1.177 121.097 119.914 0.010 0.000 2.720 50 V HA -0.088 4.032 4.120 0.000 0.000 0.256 50 V C 2.224 178.323 176.094 0.008 0.000 1.082 50 V CA 2.267 64.573 62.300 0.010 0.000 1.101 50 V CB -0.429 31.402 31.823 0.013 0.000 0.693 50 V HN 0.321 nan 8.190 nan 0.000 0.479 51 A N 0.045 122.870 122.820 0.008 0.000 1.840 51 A HA -0.169 4.151 4.320 0.000 0.000 0.214 51 A C 2.257 179.845 177.584 0.006 0.000 1.198 51 A CA 1.614 53.656 52.037 0.007 0.000 0.608 51 A CB -0.614 18.391 19.000 0.007 0.000 0.839 51 A HN 0.516 nan 8.150 nan 0.000 0.443 52 R N -0.444 120.060 120.500 0.006 0.000 2.133 52 R HA -0.193 4.147 4.340 0.000 0.000 0.245 52 R C 2.026 178.329 176.300 0.005 0.000 1.137 52 R CA 1.912 58.015 56.100 0.006 0.000 0.947 52 R CB -1.015 29.289 30.300 0.006 0.000 0.865 52 R HN 0.415 nan 8.270 nan 0.000 0.437 53 V N 1.168 121.085 119.914 0.005 0.000 2.287 53 V HA -0.275 3.845 4.120 0.000 0.000 0.248 53 V C 2.348 178.444 176.094 0.003 0.000 1.053 53 V CA 1.956 64.258 62.300 0.004 0.000 1.027 53 V CB -0.507 31.318 31.823 0.003 0.000 0.646 53 V HN 0.324 nan 8.190 nan 0.000 0.447 54 K N -0.253 120.149 120.400 0.003 0.000 2.211 54 K HA -0.150 4.170 4.320 0.000 0.000 0.203 54 K C 2.144 178.745 176.600 0.002 0.000 1.050 54 K CA 1.621 57.909 56.287 0.002 0.000 0.945 54 K CB -0.198 32.304 32.500 0.003 0.000 0.732 54 K HN 0.608 nan 8.250 nan 0.000 0.451 55 T N 1.674 116.230 114.554 0.003 0.000 2.643 55 T HA -0.096 4.254 4.350 0.000 0.000 0.264 55 T C 1.053 175.755 174.700 0.002 0.000 1.045 55 T CA 0.953 63.054 62.100 0.003 0.000 1.155 55 T CB -0.162 68.708 68.868 0.003 0.000 0.863 55 T HN 0.059 nan 8.240 nan 0.000 0.420 56 L N 1.514 122.738 121.223 0.002 0.000 2.470 56 L HA 0.296 4.636 4.340 0.000 0.000 0.243 56 L C 1.503 178.374 176.870 0.001 0.000 1.227 56 L CA -0.129 54.712 54.840 0.002 0.000 0.824 56 L CB 0.075 42.136 42.059 0.002 0.000 1.175 56 L HN 0.420 nan 8.230 nan 0.000 0.503 57 L N -2.277 118.947 121.223 0.001 0.000 3.159 57 L HA -0.385 3.955 4.340 0.000 0.000 0.370 57 L C 1.289 178.159 176.870 0.000 0.000 1.458 57 L CA 2.197 57.037 54.840 0.000 0.000 3.093 57 L CB -1.178 40.881 42.059 -0.000 0.000 1.152 57 L HN 0.766 nan 8.230 nan 0.000 0.779 58 N N 0.549 119.249 118.700 0.000 0.000 2.092 58 N HA -0.114 4.626 4.740 0.000 0.000 0.189 58 N C 1.504 177.015 175.510 0.000 0.000 1.040 58 N CA 1.809 54.859 53.050 0.000 0.000 0.845 58 N CB -0.326 38.161 38.487 0.000 0.000 1.017 58 N HN 0.642 nan 8.380 nan 0.000 0.426 59 E N 1.087 121.287 120.200 0.001 0.000 2.331 59 E HA -0.065 4.285 4.350 0.000 0.000 0.199 59 E C 1.157 177.758 176.600 0.001 0.000 1.008 59 E CA 0.870 57.271 56.400 0.001 0.000 0.843 59 E CB -0.022 29.679 29.700 0.001 0.000 0.761 59 E HN 0.375 nan 8.360 nan 0.000 0.507 60 K N -0.809 119.592 120.400 0.001 0.000 2.393 60 K HA 0.314 4.634 4.320 0.000 0.000 0.193 60 K C 0.498 177.099 176.600 0.000 0.000 1.026 60 K CA 0.499 56.786 56.287 0.001 0.000 1.064 60 K CB 0.554 33.054 32.500 0.001 0.000 0.833 60 K HN 0.061 nan 8.250 nan 0.000 0.521 61 A N 1.075 123.895 122.820 0.000 0.000 2.869 61 A HA -0.146 4.174 4.320 0.000 0.000 0.280 61 A C 0.892 178.476 177.584 -0.000 0.000 1.458 61 A CA 0.807 52.844 52.037 -0.000 0.000 0.776 61 A CB -2.357 16.643 19.000 0.000 0.000 1.028 61 A HN 0.663 nan 8.150 nan 0.000 0.547 62 G N -3.648 105.152 108.800 -0.000 0.000 2.164 62 G HA2 0.374 4.334 3.960 0.000 0.000 0.212 62 G HA3 0.374 4.334 3.960 0.000 0.000 0.212 62 G C 0.557 175.456 174.900 -0.000 0.000 1.031 62 G CA 0.993 46.092 45.100 -0.001 0.000 0.730 62 G HN 2.541 nan 8.290 nan 0.000 0.501 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