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 1vs8_1_X 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 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 0.207 120.613 120.400 0.010 0.000 2.530 2 K HA 0.706 5.026 4.320 -0.000 0.000 0.218 2 K C 1.285 177.891 176.600 0.010 0.000 1.064 2 K CA 1.281 57.575 56.287 0.011 0.000 1.084 2 K CB -0.356 32.149 32.500 0.010 0.000 1.392 2 K HN 0.614 nan 8.250 nan 0.000 0.465 3 A N -0.190 122.635 122.820 0.008 0.000 2.446 3 A HA 0.297 4.617 4.320 -0.000 0.000 0.199 3 A C 1.386 178.974 177.584 0.006 0.000 1.677 3 A CA 0.157 52.199 52.037 0.007 0.000 1.600 3 A CB -0.550 18.455 19.000 0.007 0.000 1.583 3 A HN 0.118 nan 8.150 nan 0.000 0.551 4 K N 0.759 121.162 120.400 0.005 0.000 2.155 4 K HA 0.013 4.333 4.320 -0.000 0.000 0.203 4 K C 1.593 178.196 176.600 0.004 0.000 1.052 4 K CA 1.658 57.948 56.287 0.004 0.000 0.948 4 K CB -0.190 32.312 32.500 0.004 0.000 0.728 4 K HN 0.603 nan 8.250 nan 0.000 0.448 5 E N 0.243 120.445 120.200 0.005 0.000 2.273 5 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 5 E C 1.820 178.423 176.600 0.005 0.000 1.002 5 E CA 0.775 57.178 56.400 0.005 0.000 0.828 5 E CB -0.177 29.526 29.700 0.005 0.000 0.747 5 E HN 0.307 nan 8.360 nan 0.000 0.491 6 L N 1.583 122.810 121.223 0.005 0.000 2.083 6 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 6 L C 1.404 178.276 176.870 0.005 0.000 1.083 6 L CA 0.739 55.582 54.840 0.005 0.000 0.752 6 L CB -0.059 42.004 42.059 0.006 0.000 0.899 6 L HN 0.057 nan 8.230 nan 0.000 0.433 7 R N 0.152 120.655 120.500 0.004 0.000 2.309 7 R HA 0.093 4.433 4.340 -0.000 0.000 0.331 7 R C -0.425 175.877 176.300 0.003 0.000 1.116 7 R CA 0.016 56.118 56.100 0.004 0.000 0.970 7 R CB 0.499 30.801 30.300 0.003 0.000 1.024 7 R HN 0.351 nan 8.270 nan 0.000 0.472 8 E N 2.294 122.496 120.200 0.003 0.000 3.554 8 E HA 0.167 4.517 4.350 -0.000 0.000 0.211 8 E C -0.701 175.901 176.600 0.002 0.000 1.225 8 E CA -0.705 55.696 56.400 0.003 0.000 1.019 8 E CB 0.051 29.753 29.700 0.003 0.000 3.139 8 E HN 0.384 nan 8.360 nan 0.000 0.650 9 K N 0.256 120.658 120.400 0.003 0.000 2.140 9 K HA 0.390 4.710 4.320 -0.000 0.000 0.237 9 K C 0.429 177.030 176.600 0.003 0.000 1.045 9 K CA 0.502 56.790 56.287 0.002 0.000 0.896 9 K CB 0.801 33.302 32.500 0.002 0.000 1.122 9 K HN 0.188 nan 8.250 nan 0.000 0.503 10 S N 0.391 116.092 115.700 0.002 0.000 2.629 10 S HA 0.178 4.648 4.470 -0.000 0.000 0.236 10 S C -0.805 173.797 174.600 0.003 0.000 1.010 10 S CA -0.593 57.609 58.200 0.002 0.000 0.981 10 S CB 0.437 63.638 63.200 0.002 0.000 0.919 10 S HN 0.297 nan 8.310 nan 0.000 0.514 11 V N 3.173 123.089 119.914 0.003 0.000 2.508 11 V HA 0.198 4.318 4.120 -0.000 0.000 0.281 11 V C 1.490 177.586 176.094 0.003 0.000 1.041 11 V CA -0.071 62.231 62.300 0.003 0.000 1.016 11 V CB 1.235 33.059 31.823 0.002 0.000 0.984 11 V HN 0.548 nan 8.190 nan 0.000 0.478 12 E N 2.985 123.187 120.200 0.003 0.000 2.455 12 E HA -0.249 4.101 4.350 -0.000 0.000 0.202 12 E C 1.676 178.279 176.600 0.004 0.000 1.045 12 E CA 0.938 57.341 56.400 0.004 0.000 0.872 12 E CB 0.299 30.002 29.700 0.004 0.000 0.792 12 E HN 0.818 nan 8.360 nan 0.000 0.542 13 E N 1.020 121.222 120.200 0.003 0.000 2.086 13 E HA -0.224 4.126 4.350 -0.000 0.000 0.200 13 E C 1.989 178.591 176.600 0.004 0.000 1.012 13 E CA 1.636 58.038 56.400 0.003 0.000 0.812 13 E CB -0.453 29.248 29.700 0.002 0.000 0.743 13 E HN 0.458 nan 8.360 nan 0.000 0.453 14 L N 0.162 121.387 121.223 0.004 0.000 2.127 14 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 14 L C 1.329 178.204 176.870 0.007 0.000 1.089 14 L CA 1.025 55.868 54.840 0.005 0.000 0.757 14 L CB -0.843 41.220 42.059 0.005 0.000 0.899 14 L HN 0.106 nan 8.230 nan 0.000 0.434 15 N N 0.190 118.894 118.700 0.007 0.000 2.971 15 N HA -0.034 4.706 4.740 -0.000 0.000 0.294 15 N C 0.265 175.781 175.510 0.011 0.000 1.210 15 N CA 0.353 53.408 53.050 0.009 0.000 1.157 15 N CB 0.050 38.543 38.487 0.009 0.000 1.450 15 N HN -0.001 nan 8.380 nan 0.000 0.527 16 T N 0.308 114.869 114.554 0.011 0.000 3.567 16 T HA 0.057 4.407 4.350 -0.000 0.000 0.314 16 T C 0.630 175.339 174.700 0.014 0.000 0.942 16 T CA -0.328 61.778 62.100 0.011 0.000 0.997 16 T CB -0.151 68.720 68.868 0.005 0.000 1.205 16 T HN 0.362 nan 8.240 nan 0.000 0.518 17 E N 1.498 121.710 120.200 0.019 0.000 2.273 17 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 17 E C 1.809 178.433 176.600 0.039 0.000 1.002 17 E CA 0.689 57.104 56.400 0.024 0.000 0.828 17 E CB -0.303 29.413 29.700 0.026 0.000 0.747 17 E HN 0.454 nan 8.360 nan 0.000 0.491 18 L N 0.096 121.348 121.223 0.047 0.000 2.027 18 L HA 0.037 4.377 4.340 -0.000 0.000 0.206 18 L C 1.420 178.319 176.870 0.048 0.000 1.074 18 L CA 0.547 55.436 54.840 0.082 0.000 0.745 18 L CB -1.684 40.423 42.059 0.079 0.000 0.898 18 L HN 0.173 nan 8.230 nan 0.000 0.433 19 L N 1.250 122.480 121.223 0.012 0.000 2.319 19 L HA 0.201 4.541 4.340 -0.000 0.000 0.280 19 L C 0.797 177.639 176.870 -0.046 0.000 1.099 19 L CA 0.349 55.173 54.840 -0.027 0.000 0.828 19 L CB -0.065 41.985 42.059 -0.015 0.000 1.150 19 L HN 0.304 nan 8.230 nan 0.000 0.442 20 N N 2.458 121.104 118.700 -0.090 0.000 2.758 20 N HA -0.293 4.447 4.740 -0.000 0.000 0.245 20 N C 0.517 175.992 175.510 -0.059 0.000 1.059 20 N CA 1.752 54.752 53.050 -0.084 0.000 0.900 20 N CB -0.898 37.555 38.487 -0.057 0.000 1.145 20 N HN 0.661 nan 8.380 nan 0.000 0.590 21 L N -1.268 119.931 121.223 -0.040 0.000 2.920 21 L HA 0.304 4.644 4.340 -0.000 0.000 0.257 21 L C 1.292 178.168 176.870 0.011 0.000 1.150 21 L CA 0.058 54.891 54.840 -0.011 0.000 0.959 21 L CB 0.381 42.441 42.059 0.003 0.000 1.321 21 L HN 0.146 nan 8.230 nan 0.000 0.555 22 L N -1.003 120.228 121.223 0.013 0.000 2.766 22 L HA 0.150 4.490 4.340 -0.000 0.000 0.241 22 L C 2.324 179.253 176.870 0.098 0.000 1.080 22 L CA 0.169 55.083 54.840 0.123 0.000 0.909 22 L CB 0.273 42.483 42.059 0.250 0.000 1.277 22 L HN 0.135 nan 8.230 nan 0.000 0.510 23 R N 1.287 121.583 120.500 -0.340 0.000 2.174 23 R HA -0.257 4.083 4.340 -0.000 0.000 0.253 23 R C 1.682 177.845 176.300 -0.229 0.000 1.165 23 R CA 2.065 57.652 56.100 -0.856 0.000 0.984 23 R CB -0.061 29.863 30.300 -0.627 0.000 0.873 23 R HN 0.395 nan 8.270 nan 0.000 0.456 24 E N 0.262 120.433 120.200 -0.048 0.000 2.085 24 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 24 E C 2.054 178.724 176.600 0.118 0.000 0.994 24 E CA 1.555 57.971 56.400 0.028 0.000 0.801 24 E CB -0.215 29.495 29.700 0.018 0.000 0.743 24 E HN 0.602 nan 8.360 nan 0.000 0.453 25 Q N 0.745 120.665 119.800 0.198 0.000 2.124 25 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 25 Q C 1.782 177.921 176.000 0.231 0.000 0.977 25 Q CA 1.233 57.145 55.803 0.182 0.000 0.850 25 Q CB -0.312 28.519 28.738 0.154 0.000 0.901 25 Q HN 0.220 nan 8.270 nan 0.000 0.429 26 F N 2.483 122.426 119.950 -0.012 0.000 2.087 26 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 26 F C 2.273 178.068 175.800 -0.008 0.000 1.100 26 F CA 1.505 59.500 58.000 -0.009 0.000 1.226 26 F CB -1.017 37.978 39.000 -0.007 0.000 0.983 26 F HN 0.219 nan 8.300 nan 0.000 0.479 27 N N 0.470 119.292 118.700 0.203 0.000 2.039 27 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 27 N C 1.625 177.174 175.510 0.064 0.000 1.044 27 N CA 1.076 54.188 53.050 0.103 0.000 0.847 27 N CB -0.821 37.708 38.487 0.070 0.000 1.030 27 N HN 0.239 nan 8.380 nan 0.000 0.422 28 L N 1.680 122.937 121.223 0.056 0.000 2.949 28 L HA -0.001 4.339 4.340 -0.000 0.000 0.263 28 L C 1.270 178.148 176.870 0.014 0.000 1.190 28 L CA 0.369 55.227 54.840 0.030 0.000 1.022 28 L CB -0.201 41.873 42.059 0.024 0.000 1.313 28 L HN 0.006 nan 8.230 nan 0.000 0.413 29 R N -0.524 119.984 120.500 0.013 0.000 2.427 29 R HA 0.225 4.565 4.340 -0.000 0.000 0.262 29 R C -0.117 176.175 176.300 -0.012 0.000 0.943 29 R CA -0.181 55.911 56.100 -0.014 0.000 1.081 29 R CB 0.159 30.434 30.300 -0.042 0.000 1.166 29 R HN 0.290 nan 8.270 nan 0.000 0.534 30 M N 1.722 121.322 119.600 -0.001 0.000 2.105 30 M HA 0.103 4.583 4.480 -0.000 0.000 0.350 30 M C 0.355 176.653 176.300 -0.004 0.000 1.308 30 M CA -0.031 55.268 55.300 -0.001 0.000 1.108 30 M CB 1.017 33.620 32.600 0.006 0.000 1.622 30 M HN -0.153 nan 8.290 nan 0.000 0.468 31 Q N 2.363 122.159 119.800 -0.007 0.000 2.870 31 Q HA 0.288 4.628 4.340 -0.000 0.000 0.189 31 Q C 1.073 177.071 176.000 -0.003 0.000 1.161 31 Q CA 0.742 56.541 55.803 -0.007 0.000 1.248 31 Q CB -0.184 28.548 28.738 -0.009 0.000 1.302 31 Q HN 0.999 nan 8.270 nan 0.000 0.693 32 A N -1.208 121.611 122.820 -0.003 0.000 2.979 32 A HA -0.099 4.221 4.320 -0.000 0.000 0.260 32 A C 0.804 178.389 177.584 0.001 0.000 1.282 32 A CA 1.546 53.582 52.037 -0.001 0.000 0.971 32 A CB -2.282 16.718 19.000 -0.000 0.000 1.124 32 A HN 1.942 nan 8.150 nan 0.000 0.826 33 A N -1.702 121.118 122.820 0.001 0.000 2.416 33 A HA 0.054 4.374 4.320 -0.000 0.000 0.293 33 A C 0.693 178.280 177.584 0.005 0.000 1.452 33 A CA 1.654 53.692 52.037 0.003 0.000 0.738 33 A CB -2.059 16.943 19.000 0.003 0.000 1.123 33 A HN 2.285 nan 8.150 nan 0.000 0.389 34 S N 0.309 116.012 115.700 0.005 0.000 2.592 34 S HA 0.563 5.033 4.470 -0.000 0.000 0.305 34 S C 1.011 175.616 174.600 0.009 0.000 1.118 34 S CA 0.747 58.951 58.200 0.007 0.000 1.075 34 S CB -0.249 62.955 63.200 0.007 0.000 1.107 34 S HN 2.140 nan 8.310 nan 0.000 0.503 35 G N 3.517 112.324 108.800 0.010 0.000 4.782 35 G HA2 0.029 3.989 3.960 -0.000 0.000 0.221 35 G HA3 0.029 3.989 3.960 -0.000 0.000 0.221 35 G C -0.389 174.520 174.900 0.014 0.000 0.706 35 G CA -0.643 44.465 45.100 0.013 0.000 1.108 35 G HN 0.529 nan 8.290 nan 0.000 0.722 36 Q N 0.986 120.793 119.800 0.012 0.000 2.546 36 Q HA 0.445 4.785 4.340 -0.000 0.000 0.237 36 Q C 0.972 176.980 176.000 0.013 0.000 1.333 36 Q CA 0.036 55.846 55.803 0.012 0.000 0.877 36 Q CB 0.705 29.449 28.738 0.010 0.000 1.629 36 Q HN 0.563 nan 8.270 nan 0.000 0.549 37 L N 1.324 122.556 121.223 0.015 0.000 3.013 37 L HA 0.226 4.566 4.340 -0.000 0.000 0.181 37 L C 0.716 177.595 176.870 0.015 0.000 1.369 37 L CA 0.958 55.807 54.840 0.015 0.000 1.743 37 L CB 0.351 42.421 42.059 0.018 0.000 1.790 37 L HN 0.406 nan 8.230 nan 0.000 0.899 38 Q N -1.284 118.527 119.800 0.018 0.000 1.747 38 Q HA 0.222 4.562 4.340 -0.000 0.000 0.147 38 Q C 0.219 176.232 176.000 0.022 0.000 0.477 38 Q CA -0.236 55.577 55.803 0.016 0.000 0.771 38 Q CB 0.149 28.895 28.738 0.013 0.000 0.893 38 Q HN 0.453 nan 8.270 nan 0.000 0.252 39 Q N 1.658 121.474 119.800 0.027 0.000 2.823 39 Q HA 0.234 4.574 4.340 -0.000 0.000 0.370 39 Q C -0.019 176.023 176.000 0.069 0.000 1.110 39 Q CA -0.035 55.791 55.803 0.037 0.000 0.990 39 Q CB 0.256 29.009 28.738 0.026 0.000 1.383 39 Q HN 0.098 nan 8.270 nan 0.000 0.430 40 S N 1.394 117.131 115.700 0.062 0.000 3.988 40 S HA -0.082 4.388 4.470 -0.000 0.000 0.180 40 S C 0.261 174.923 174.600 0.103 0.000 1.242 40 S CA -0.318 57.922 58.200 0.066 0.000 0.947 40 S CB -0.719 62.505 63.200 0.041 0.000 1.519 40 S HN 0.386 nan 8.310 nan 0.000 0.439 41 H N 4.234 123.309 119.070 0.009 0.000 3.563 41 H HA 0.245 4.801 4.556 0.000 0.000 0.219 41 H C -0.401 174.934 175.328 0.012 0.000 1.771 41 H CA -0.420 55.634 56.048 0.009 0.000 1.458 41 H CB -0.611 29.157 29.762 0.009 0.000 1.796 41 H HN 0.313 nan 8.280 nan 0.000 0.652 42 L N 5.527 126.693 121.223 -0.096 0.000 2.287 42 L HA 0.176 4.516 4.340 -0.000 0.000 0.280 42 L C -0.377 176.402 176.870 -0.152 0.000 1.055 42 L CA -0.066 54.696 54.840 -0.130 0.000 0.863 42 L CB 0.189 42.222 42.059 -0.044 0.000 1.245 42 L HN 0.466 nan 8.230 nan 0.000 0.432 43 L N 2.009 123.088 121.223 -0.241 0.000 3.136 43 L HA 0.459 4.799 4.340 -0.000 0.000 0.225 43 L C 0.530 177.328 176.870 -0.120 0.000 2.010 43 L CA -0.373 54.372 54.840 -0.159 0.000 2.244 43 L CB 0.059 42.022 42.059 -0.161 0.000 2.217 43 L HN 0.348 nan 8.230 nan 0.000 0.579 44 K N 0.200 120.544 120.400 -0.093 0.000 3.271 44 K HA 0.235 4.555 4.320 -0.000 0.000 0.192 44 K C 0.273 176.850 176.600 -0.037 0.000 1.108 44 K CA 0.008 56.262 56.287 -0.055 0.000 0.902 44 K CB 0.686 33.166 32.500 -0.033 0.000 0.889 44 K HN 0.304 nan 8.250 nan 0.000 0.520 45 Q N -0.729 119.040 119.800 -0.051 0.000 2.250 45 Q HA -0.017 4.323 4.340 -0.000 0.000 0.200 45 Q C 1.664 177.665 176.000 0.001 0.000 0.941 45 Q CA 0.887 56.687 55.803 -0.006 0.000 0.872 45 Q CB 0.254 29.005 28.738 0.022 0.000 0.965 45 Q HN 0.192 nan 8.270 nan 0.000 0.480 46 V N 0.722 120.631 119.914 -0.008 0.000 2.323 46 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 46 V C 2.089 178.188 176.094 0.009 0.000 1.041 46 V CA 1.524 63.828 62.300 0.007 0.000 1.025 46 V CB -0.473 31.358 31.823 0.013 0.000 0.656 46 V HN 0.271 nan 8.190 nan 0.000 0.451 47 R N 0.535 121.036 120.500 0.001 0.000 2.081 47 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 47 R C 2.386 178.687 176.300 0.001 0.000 1.131 47 R CA 1.494 57.594 56.100 0.000 0.000 0.960 47 R CB -0.673 29.621 30.300 -0.010 0.000 0.856 47 R HN 0.446 nan 8.270 nan 0.000 0.436 48 R N 1.049 121.549 120.500 -0.000 0.000 2.189 48 R HA -0.115 4.225 4.340 -0.000 0.000 0.223 48 R C 1.729 178.033 176.300 0.007 0.000 1.092 48 R CA 1.351 57.453 56.100 0.003 0.000 0.989 48 R CB -0.126 30.177 30.300 0.005 0.000 0.876 48 R HN 0.142 nan 8.270 nan 0.000 0.457 49 D N -0.302 120.104 120.400 0.010 0.000 2.234 49 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 49 D C 1.658 177.965 176.300 0.011 0.000 0.962 49 D CA 0.613 54.620 54.000 0.012 0.000 0.855 49 D CB 0.343 41.152 40.800 0.015 0.000 0.951 49 D HN 0.102 nan 8.370 nan 0.000 0.500 50 V N 1.620 121.541 119.914 0.011 0.000 2.453 50 V HA -0.186 3.934 4.120 -0.000 0.000 0.252 50 V C 1.924 178.023 176.094 0.009 0.000 1.068 50 V CA 1.416 63.723 62.300 0.011 0.000 1.070 50 V CB -0.986 30.844 31.823 0.011 0.000 0.664 50 V HN 0.270 nan 8.190 nan 0.000 0.461 51 A N -1.011 121.813 122.820 0.007 0.000 2.398 51 A HA 0.332 4.652 4.320 -0.000 0.000 0.264 51 A C 1.549 179.137 177.584 0.007 0.000 1.564 51 A CA 0.769 52.809 52.037 0.006 0.000 0.828 51 A CB -0.079 18.924 19.000 0.005 0.000 1.444 51 A HN 0.436 nan 8.150 nan 0.000 0.565 52 R N -3.010 117.494 120.500 0.006 0.000 1.256 52 R HA -0.272 4.068 4.340 -0.000 0.000 0.029 52 R C 1.519 177.823 176.300 0.006 0.000 0.960 52 R CA 2.004 58.108 56.100 0.006 0.000 1.873 52 R CB -2.190 28.114 30.300 0.008 0.000 0.236 52 R HN 0.950 nan 8.270 nan 0.000 0.696 53 V N 1.515 121.433 119.914 0.007 0.000 2.515 53 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 53 V C 2.240 178.338 176.094 0.006 0.000 1.058 53 V CA 2.612 64.916 62.300 0.007 0.000 1.064 53 V CB -0.309 31.518 31.823 0.008 0.000 0.675 53 V HN 0.321 nan 8.190 nan 0.000 0.461 54 K N 0.379 120.783 120.400 0.007 0.000 2.211 54 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 54 K C 1.147 177.750 176.600 0.005 0.000 1.050 54 K CA 1.377 57.668 56.287 0.006 0.000 0.945 54 K CB -0.508 31.995 32.500 0.006 0.000 0.732 54 K HN 0.677 nan 8.250 nan 0.000 0.451 55 T N -0.465 114.092 114.554 0.005 0.000 2.914 55 T HA 0.234 4.584 4.350 -0.000 0.000 0.313 55 T C 1.140 175.842 174.700 0.004 0.000 1.137 55 T CA 0.032 62.135 62.100 0.004 0.000 0.946 55 T CB 0.328 69.198 68.868 0.004 0.000 1.558 55 T HN 0.149 nan 8.240 nan 0.000 0.565 56 L N -1.671 119.554 121.223 0.004 0.000 4.749 56 L HA -0.276 4.064 4.340 -0.000 0.000 0.383 56 L C 1.953 178.825 176.870 0.003 0.000 0.807 56 L CA 1.204 56.046 54.840 0.004 0.000 2.464 56 L CB -1.669 40.392 42.059 0.004 0.000 0.940 56 L HN 0.530 nan 8.230 nan 0.000 0.659 57 L N 0.844 122.069 121.223 0.004 0.000 1.976 57 L HA -0.274 4.066 4.340 -0.000 0.000 0.223 57 L C 1.901 178.772 176.870 0.003 0.000 1.081 57 L CA 3.093 57.935 54.840 0.003 0.000 0.784 57 L CB -0.814 41.247 42.059 0.004 0.000 0.896 57 L HN 0.420 nan 8.230 nan 0.000 0.438 58 N N -0.601 118.101 118.700 0.003 0.000 2.270 58 N HA -0.172 4.568 4.740 -0.000 0.000 0.181 58 N C 1.833 177.345 175.510 0.002 0.000 1.016 58 N CA 1.160 54.211 53.050 0.002 0.000 0.870 58 N CB -0.134 38.354 38.487 0.002 0.000 0.979 58 N HN 0.547 nan 8.380 nan 0.000 0.431 59 E N -0.136 120.065 120.200 0.002 0.000 2.171 59 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 59 E C 1.276 177.877 176.600 0.002 0.000 0.997 59 E CA 1.114 57.516 56.400 0.002 0.000 0.810 59 E CB 0.196 29.898 29.700 0.003 0.000 0.738 59 E HN 0.410 nan 8.360 nan 0.000 0.467 60 K N -0.738 119.664 120.400 0.002 0.000 2.172 60 K HA 0.141 4.461 4.320 -0.000 0.000 0.203 60 K C 2.134 178.735 176.600 0.002 0.000 1.040 60 K CA 0.523 56.811 56.287 0.002 0.000 0.974 60 K CB -0.050 32.452 32.500 0.002 0.000 0.857 60 K HN -0.023 nan 8.250 nan 0.000 0.464 61 A N 1.675 124.496 122.820 0.002 0.000 1.837 61 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 61 A C 1.794 179.379 177.584 0.002 0.000 1.210 61 A CA 2.257 54.295 52.037 0.002 0.000 0.632 61 A CB -1.095 17.906 19.000 0.002 0.000 0.843 61 A HN 0.435 nan 8.150 nan 0.000 0.448 62 G N -2.401 106.400 108.800 0.002 0.000 3.054 62 G HA2 0.526 4.486 3.960 -0.000 0.000 0.201 62 G HA3 0.526 4.486 3.960 -0.000 0.000 0.201 62 G C 0.610 175.511 174.900 0.002 0.000 1.694 62 G CA 0.408 45.509 45.100 0.002 0.000 0.742 62 G HN 1.011 nan 8.290 nan 0.000 0.790 63 A N 0.000 122.821 122.820 0.001 0.000 2.254 63 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 63 A CA 0.000 52.038 52.037 0.001 0.000 0.836 63 A CB 0.000 19.001 19.000 0.001 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486