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 3i22_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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 0.702 121.106 120.400 0.006 0.000 1.806 2 K HA 0.750 5.070 4.320 0.000 0.000 0.311 2 K C 0.980 177.583 176.600 0.004 0.000 0.951 2 K CA 0.218 56.508 56.287 0.005 0.000 0.480 2 K CB 0.037 32.540 32.500 0.004 0.000 3.433 2 K HN -0.060 nan 8.250 nan 0.000 1.224 3 A N 1.016 123.838 122.820 0.003 0.000 2.169 3 A HA 0.075 4.395 4.320 0.000 0.000 0.210 3 A C 1.390 178.976 177.584 0.003 0.000 1.168 3 A CA 0.784 52.823 52.037 0.003 0.000 0.813 3 A CB -0.146 18.856 19.000 0.002 0.000 0.861 3 A HN 0.328 nan 8.150 nan 0.000 0.481 4 K N 1.126 121.528 120.400 0.004 0.000 2.281 4 K HA -0.062 4.258 4.320 0.000 0.000 0.203 4 K C 0.193 176.796 176.600 0.004 0.000 1.046 4 K CA 0.913 57.202 56.287 0.004 0.000 0.938 4 K CB 0.096 32.599 32.500 0.004 0.000 0.737 4 K HN 0.325 nan 8.250 nan 0.000 0.458 5 E N 0.960 121.162 120.200 0.004 0.000 2.280 5 E HA 0.185 4.535 4.350 0.000 0.000 0.279 5 E C -0.730 175.873 176.600 0.004 0.000 1.325 5 E CA 0.048 56.451 56.400 0.004 0.000 1.486 5 E CB -0.128 29.575 29.700 0.005 0.000 1.466 5 E HN 0.180 nan 8.360 nan 0.000 0.473 6 L N 0.336 121.561 121.223 0.003 0.000 2.516 6 L HA 0.375 4.715 4.340 0.000 0.000 0.267 6 L C 0.410 177.281 176.870 0.002 0.000 0.957 6 L CA -0.722 54.120 54.840 0.003 0.000 0.860 6 L CB 2.088 44.149 42.059 0.002 0.000 1.265 6 L HN 0.205 nan 8.230 nan 0.000 0.403 7 R N 2.564 123.065 120.500 0.002 0.000 3.332 7 R HA -0.122 4.218 4.340 0.000 0.000 0.263 7 R C -0.428 175.873 176.300 0.001 0.000 1.053 7 R CA 0.869 56.970 56.100 0.002 0.000 0.705 7 R CB -0.536 29.765 30.300 0.001 0.000 1.166 7 R HN 0.732 nan 8.270 nan 0.000 0.427 8 E N 1.346 121.547 120.200 0.002 0.000 3.406 8 E HA 0.155 4.505 4.350 0.000 0.000 0.210 8 E C -0.671 175.929 176.600 0.001 0.000 1.167 8 E CA -0.947 55.454 56.400 0.001 0.000 1.132 8 E CB 0.955 30.656 29.700 0.002 0.000 1.309 8 E HN 0.261 nan 8.360 nan 0.000 0.424 9 K N 0.492 120.892 120.400 0.001 0.000 6.244 9 K HA -0.219 4.101 4.320 0.000 0.000 0.672 9 K C 0.380 176.980 176.600 0.000 0.000 1.917 9 K CA 0.802 57.090 56.287 0.000 0.000 1.561 9 K CB -1.469 31.031 32.500 0.000 0.000 1.816 9 K HN 0.339 nan 8.250 nan 0.000 0.310 10 S N 2.649 118.350 115.700 0.000 0.000 2.402 10 S HA -0.122 4.348 4.470 0.000 0.000 0.233 10 S C 1.520 176.120 174.600 0.000 0.000 1.030 10 S CA 1.355 59.556 58.200 0.001 0.000 1.003 10 S CB -0.002 63.198 63.200 0.000 0.000 0.813 10 S HN 0.471 nan 8.310 nan 0.000 0.477 11 V N 1.527 121.441 119.914 -0.000 0.000 3.186 11 V HA -0.086 4.034 4.120 0.000 0.000 0.270 11 V C 2.063 178.157 176.094 -0.001 0.000 1.149 11 V CA 1.523 63.822 62.300 -0.001 0.000 1.160 11 V CB -0.846 30.976 31.823 -0.001 0.000 0.758 11 V HN 0.542 nan 8.190 nan 0.000 0.516 12 E N -0.454 119.746 120.200 -0.000 0.000 2.102 12 E HA -0.077 4.273 4.350 0.000 0.000 0.190 12 E C 2.118 178.718 176.600 0.000 0.000 0.971 12 E CA 0.395 56.795 56.400 -0.000 0.000 0.821 12 E CB -0.080 29.620 29.700 0.000 0.000 0.777 12 E HN 0.513 nan 8.360 nan 0.000 0.460 13 E N 1.069 121.269 120.200 0.001 0.000 2.273 13 E HA -0.187 4.163 4.350 0.000 0.000 0.198 13 E C 2.168 178.769 176.600 0.001 0.000 1.002 13 E CA 0.804 57.205 56.400 0.002 0.000 0.828 13 E CB -0.091 29.610 29.700 0.002 0.000 0.747 13 E HN 0.359 nan 8.360 nan 0.000 0.491 14 L N 0.048 121.271 121.223 -0.000 0.000 2.072 14 L HA -0.106 4.234 4.340 0.000 0.000 0.205 14 L C 1.654 178.522 176.870 -0.003 0.000 1.079 14 L CA 1.031 55.870 54.840 -0.001 0.000 0.752 14 L CB -0.473 41.585 42.059 -0.002 0.000 0.906 14 L HN 0.040 nan 8.230 nan 0.000 0.436 15 N N -0.948 117.750 118.700 -0.003 0.000 2.449 15 N HA -0.036 4.704 4.740 0.000 0.000 0.191 15 N C 1.095 176.604 175.510 -0.002 0.000 1.161 15 N CA 0.282 53.330 53.050 -0.004 0.000 0.863 15 N CB 0.250 38.735 38.487 -0.004 0.000 0.980 15 N HN 0.311 nan 8.380 nan 0.000 0.458 16 T N 0.365 114.919 114.554 0.000 0.000 2.904 16 T HA -0.001 4.349 4.350 0.000 0.000 0.243 16 T C 1.514 176.217 174.700 0.004 0.000 1.024 16 T CA 0.561 62.663 62.100 0.003 0.000 1.158 16 T CB -0.072 68.799 68.868 0.004 0.000 0.867 16 T HN 0.148 nan 8.240 nan 0.000 0.429 17 E N 1.243 121.446 120.200 0.004 0.000 2.338 17 E HA -0.007 4.343 4.350 0.000 0.000 0.197 17 E C 1.995 178.598 176.600 0.004 0.000 1.007 17 E CA 0.101 56.505 56.400 0.006 0.000 0.849 17 E CB -0.114 29.590 29.700 0.006 0.000 0.774 17 E HN 0.155 nan 8.360 nan 0.000 0.506 18 L N 0.461 121.683 121.223 -0.001 0.000 2.187 18 L HA -0.168 4.172 4.340 0.000 0.000 0.213 18 L C 1.337 178.203 176.870 -0.007 0.000 1.100 18 L CA 1.611 56.447 54.840 -0.008 0.000 0.765 18 L CB -0.100 41.952 42.059 -0.011 0.000 0.904 18 L HN 0.202 nan 8.230 nan 0.000 0.437 19 L N -0.905 120.318 121.223 0.000 0.000 2.693 19 L HA 0.132 4.472 4.340 0.000 0.000 0.235 19 L C 1.667 178.546 176.870 0.014 0.000 1.127 19 L CA 0.137 54.980 54.840 0.005 0.000 0.914 19 L CB -0.271 41.791 42.059 0.004 0.000 1.193 19 L HN 0.138 nan 8.230 nan 0.000 0.502 20 N N -0.175 118.535 118.700 0.016 0.000 2.176 20 N HA 0.036 4.776 4.740 0.000 0.000 0.187 20 N C 1.514 177.044 175.510 0.033 0.000 1.043 20 N CA 1.095 54.158 53.050 0.022 0.000 0.851 20 N CB -0.196 38.301 38.487 0.018 0.000 1.018 20 N HN 0.147 nan 8.380 nan 0.000 0.436 21 L N 0.693 121.937 121.223 0.035 0.000 2.610 21 L HA 0.077 4.417 4.340 0.000 0.000 0.232 21 L C 0.707 177.624 176.870 0.078 0.000 1.149 21 L CA -0.239 54.636 54.840 0.058 0.000 0.872 21 L CB -0.168 41.921 42.059 0.050 0.000 0.992 21 L HN 0.155 nan 8.230 nan 0.000 0.447 22 L N -0.316 120.935 121.223 0.047 0.000 2.347 22 L HA -0.043 4.297 4.340 0.000 0.000 0.172 22 L C 2.065 178.999 176.870 0.106 0.000 1.009 22 L CA 0.662 55.521 54.840 0.032 0.000 0.974 22 L CB 0.002 42.066 42.059 0.008 0.000 1.427 22 L HN 0.104 nan 8.230 nan 0.000 0.507 23 R N 0.156 120.711 120.500 0.090 0.000 2.170 23 R HA -0.166 4.174 4.340 0.000 0.000 0.242 23 R C 1.566 177.943 176.300 0.128 0.000 1.145 23 R CA 1.562 57.762 56.100 0.167 0.000 0.984 23 R CB -0.919 29.444 30.300 0.105 0.000 0.869 23 R HN 0.646 nan 8.270 nan 0.000 0.455 24 E N 0.424 120.671 120.200 0.078 0.000 2.478 24 E HA -0.151 4.199 4.350 0.000 0.000 0.198 24 E C 1.735 178.361 176.600 0.044 0.000 1.046 24 E CA 0.572 57.001 56.400 0.048 0.000 0.870 24 E CB 0.143 29.862 29.700 0.031 0.000 0.818 24 E HN 0.456 nan 8.360 nan 0.000 0.527 25 Q N -1.001 118.844 119.800 0.075 0.000 2.384 25 Q HA 0.017 4.357 4.340 0.000 0.000 0.264 25 Q C 1.555 177.603 176.000 0.081 0.000 0.825 25 Q CA -0.185 55.653 55.803 0.059 0.000 0.984 25 Q CB 0.082 28.853 28.738 0.056 0.000 1.183 25 Q HN 0.188 nan 8.270 nan 0.000 0.537 26 F N 1.567 121.512 119.950 -0.008 0.000 2.098 26 F HA 0.053 4.580 4.527 -0.000 0.000 0.294 26 F C 1.384 177.179 175.800 -0.009 0.000 1.107 26 F CA 1.995 59.990 58.000 -0.007 0.000 1.234 26 F CB -0.089 38.907 39.000 -0.006 0.000 1.002 26 F HN 0.084 nan 8.300 nan 0.000 0.472 27 N N 0.613 119.399 118.700 0.144 0.000 2.331 27 N HA -0.115 4.625 4.740 0.000 0.000 0.180 27 N C 2.022 177.494 175.510 -0.064 0.000 1.019 27 N CA 0.629 53.682 53.050 0.004 0.000 0.881 27 N CB -0.106 38.460 38.487 0.132 0.000 0.972 27 N HN 0.302 nan 8.380 nan 0.000 0.435 28 L N 1.373 122.576 121.223 -0.033 0.000 2.083 28 L HA -0.051 4.289 4.340 0.000 0.000 0.209 28 L C 1.030 177.848 176.870 -0.087 0.000 1.083 28 L CA 1.742 56.553 54.840 -0.048 0.000 0.752 28 L CB -0.365 41.678 42.059 -0.026 0.000 0.899 28 L HN 0.105 nan 8.230 nan 0.000 0.433 29 R N -0.605 119.819 120.500 -0.128 0.000 2.346 29 R HA 0.063 4.403 4.340 0.000 0.000 0.225 29 R C 1.269 177.431 176.300 -0.230 0.000 0.987 29 R CA 0.018 56.022 56.100 -0.161 0.000 1.106 29 R CB 0.038 30.243 30.300 -0.158 0.000 1.090 29 R HN 0.307 nan 8.270 nan 0.000 0.502 30 M N -0.047 119.422 119.600 -0.218 0.000 2.416 30 M HA 0.108 4.588 4.480 0.000 0.000 0.337 30 M C 0.171 176.404 176.300 -0.112 0.000 1.074 30 M CA 0.741 55.920 55.300 -0.202 0.000 0.968 30 M CB 0.748 33.203 32.600 -0.243 0.000 1.472 30 M HN 0.127 nan 8.290 nan 0.000 0.539 31 Q N -1.079 118.665 119.800 -0.093 0.000 2.245 31 Q HA 0.321 4.661 4.340 0.000 0.000 0.236 31 Q C 1.396 177.362 176.000 -0.057 0.000 0.842 31 Q CA 0.303 56.068 55.803 -0.063 0.000 0.945 31 Q CB 0.608 29.314 28.738 -0.054 0.000 1.122 31 Q HN 0.481 nan 8.270 nan 0.000 0.506 32 A N 0.535 123.316 122.820 -0.065 0.000 2.263 32 A HA 0.244 4.564 4.320 0.000 0.000 0.205 32 A C 1.481 179.037 177.584 -0.046 0.000 1.226 32 A CA 1.260 53.265 52.037 -0.053 0.000 0.810 32 A CB -0.187 18.780 19.000 -0.055 0.000 0.784 32 A HN 0.342 nan 8.150 nan 0.000 0.486 33 A N -2.319 120.472 122.820 -0.048 0.000 1.757 33 A HA 0.268 4.588 4.320 0.000 0.000 0.205 33 A C 1.730 179.293 177.584 -0.034 0.000 1.791 33 A CA 0.820 52.833 52.037 -0.040 0.000 1.282 33 A CB -0.452 18.521 19.000 -0.044 0.000 1.297 33 A HN 0.274 nan 8.150 nan 0.000 0.422 34 S N 0.610 116.287 115.700 -0.038 0.000 2.595 34 S HA 0.294 4.764 4.470 0.000 0.000 0.235 34 S C 1.243 175.828 174.600 -0.025 0.000 0.974 34 S CA 0.786 58.968 58.200 -0.030 0.000 0.942 34 S CB -0.573 62.608 63.200 -0.032 0.000 0.766 34 S HN 1.831 nan 8.310 nan 0.000 0.536 35 G N 1.913 110.697 108.800 -0.027 0.000 2.363 35 G HA2 -0.237 3.723 3.960 0.000 0.000 0.286 35 G HA3 -0.237 3.723 3.960 0.000 0.000 0.286 35 G C -0.448 174.439 174.900 -0.022 0.000 0.975 35 G CA -0.052 45.034 45.100 -0.022 0.000 1.309 35 G HN 0.527 nan 8.290 nan 0.000 0.491 36 Q N -0.787 118.997 119.800 -0.027 0.000 2.397 36 Q HA 0.718 5.058 4.340 0.000 0.000 0.275 36 Q C 0.387 176.369 176.000 -0.031 0.000 1.090 36 Q CA -1.186 54.602 55.803 -0.025 0.000 0.809 36 Q CB 2.367 31.091 28.738 -0.025 0.000 1.362 36 Q HN 0.644 nan 8.270 nan 0.000 0.431 37 L N 1.907 123.114 121.223 -0.028 0.000 2.728 37 L HA -0.289 4.051 4.340 0.000 0.000 0.527 37 L C 0.498 177.344 176.870 -0.040 0.000 1.002 37 L CA 0.379 55.197 54.840 -0.036 0.000 1.273 37 L CB -0.240 41.789 42.059 -0.050 0.000 1.435 37 L HN 0.906 nan 8.230 nan 0.000 0.711 38 Q N 1.391 121.173 119.800 -0.030 0.000 2.392 38 Q HA -0.014 4.326 4.340 0.000 0.000 0.203 38 Q C 0.124 176.109 176.000 -0.026 0.000 0.917 38 Q CA 0.114 55.904 55.803 -0.020 0.000 0.939 38 Q CB 0.301 29.037 28.738 -0.002 0.000 1.063 38 Q HN 0.529 nan 8.270 nan 0.000 0.516 39 Q N 0.771 120.529 119.800 -0.070 0.000 2.465 39 Q HA 0.052 4.392 4.340 0.000 0.000 0.237 39 Q C 0.691 176.548 176.000 -0.238 0.000 1.288 39 Q CA 0.051 55.752 55.803 -0.170 0.000 0.888 39 Q CB 0.327 28.854 28.738 -0.351 0.000 1.570 39 Q HN 0.115 nan 8.270 nan 0.000 0.532 40 S N 0.864 116.522 115.700 -0.069 0.000 2.383 40 S HA -0.241 4.229 4.470 0.000 0.000 0.229 40 S C 1.321 175.894 174.600 -0.045 0.000 1.030 40 S CA 1.716 59.892 58.200 -0.039 0.000 1.002 40 S CB -0.409 62.804 63.200 0.021 0.000 0.829 40 S HN 0.931 nan 8.310 nan 0.000 0.467 41 H N 0.564 119.633 119.070 -0.002 0.000 2.568 41 H HA 0.198 4.754 4.556 0.000 0.000 0.281 41 H C 1.733 177.061 175.328 -0.000 0.000 1.028 41 H CA 0.575 56.622 56.048 -0.001 0.000 1.199 41 H CB -0.417 29.345 29.762 -0.000 0.000 1.352 41 H HN 0.287 nan 8.280 nan 0.000 0.605 42 L N 0.004 121.020 121.223 -0.345 0.000 2.017 42 L HA -0.178 4.162 4.340 0.000 0.000 0.208 42 L C 1.720 178.540 176.870 -0.083 0.000 1.073 42 L CA 0.813 55.513 54.840 -0.233 0.000 0.745 42 L CB -0.169 41.754 42.059 -0.228 0.000 0.894 42 L HN 0.344 nan 8.230 nan 0.000 0.432 43 L N -0.042 121.145 121.223 -0.060 0.000 2.013 43 L HA -0.286 4.054 4.340 0.000 0.000 0.212 43 L C 2.570 179.438 176.870 -0.003 0.000 1.073 43 L CA 1.799 56.623 54.840 -0.026 0.000 0.753 43 L CB -1.549 40.497 42.059 -0.022 0.000 0.890 43 L HN 0.267 nan 8.230 nan 0.000 0.432 44 K N -0.178 120.230 120.400 0.014 0.000 2.044 44 K HA -0.171 4.149 4.320 0.000 0.000 0.210 44 K C 1.248 177.871 176.600 0.039 0.000 1.049 44 K CA 0.908 57.215 56.287 0.034 0.000 0.927 44 K CB -0.124 32.413 32.500 0.062 0.000 0.713 44 K HN 0.199 nan 8.250 nan 0.000 0.443 45 Q N -1.221 118.609 119.800 0.050 0.000 2.526 45 Q HA 0.140 4.480 4.340 0.000 0.000 0.207 45 Q C 0.524 176.538 176.000 0.024 0.000 1.078 45 Q CA 1.094 56.927 55.803 0.050 0.000 1.041 45 Q CB 0.635 29.418 28.738 0.075 0.000 1.228 45 Q HN 0.071 nan 8.270 nan 0.000 0.603 46 V N -1.456 118.473 119.914 0.025 0.000 2.112 46 V HA -0.394 3.726 4.120 0.000 0.000 0.103 46 V C 1.077 177.183 176.094 0.019 0.000 0.457 46 V CA 2.224 64.536 62.300 0.020 0.000 1.359 46 V CB -1.587 30.244 31.823 0.014 0.000 1.601 46 V HN 0.783 nan 8.190 nan 0.000 0.928 47 R N -0.212 120.300 120.500 0.020 0.000 2.081 47 R HA 0.271 4.611 4.340 0.000 0.000 0.158 47 R C 2.168 178.479 176.300 0.018 0.000 1.886 47 R CA 0.231 56.342 56.100 0.018 0.000 1.479 47 R CB 0.089 30.399 30.300 0.017 0.000 1.254 47 R HN 0.346 nan 8.270 nan 0.000 0.475 48 R N 1.046 121.557 120.500 0.019 0.000 2.153 48 R HA -0.171 4.169 4.340 0.000 0.000 0.252 48 R C 1.588 177.896 176.300 0.015 0.000 1.158 48 R CA 2.252 58.362 56.100 0.016 0.000 0.975 48 R CB -0.240 30.070 30.300 0.017 0.000 0.871 48 R HN 0.413 nan 8.270 nan 0.000 0.450 49 D N -0.545 119.865 120.400 0.017 0.000 2.224 49 D HA -0.070 4.570 4.640 0.000 0.000 0.205 49 D C 1.739 178.047 176.300 0.013 0.000 0.965 49 D CA 0.885 54.894 54.000 0.015 0.000 0.852 49 D CB 0.087 40.897 40.800 0.017 0.000 0.947 49 D HN 0.075 nan 8.370 nan 0.000 0.494 50 V N 1.445 121.367 119.914 0.014 0.000 2.759 50 V HA -0.152 3.968 4.120 0.000 0.000 0.256 50 V C 2.402 178.502 176.094 0.011 0.000 1.080 50 V CA 1.431 63.739 62.300 0.013 0.000 1.101 50 V CB -0.725 31.107 31.823 0.015 0.000 0.698 50 V HN 0.145 nan 8.190 nan 0.000 0.477 51 A N -0.002 122.825 122.820 0.011 0.000 2.209 51 A HA -0.058 4.261 4.320 0.000 0.000 0.212 51 A C 2.337 179.925 177.584 0.008 0.000 1.158 51 A CA 0.957 53.000 52.037 0.009 0.000 0.742 51 A CB -0.315 18.691 19.000 0.009 0.000 0.790 51 A HN 0.566 nan 8.150 nan 0.000 0.472 52 R N -1.254 119.251 120.500 0.009 0.000 2.175 52 R HA 0.076 4.416 4.340 0.000 0.000 0.202 52 R C 1.424 177.728 176.300 0.007 0.000 1.018 52 R CA 0.865 56.970 56.100 0.007 0.000 1.029 52 R CB -0.107 30.198 30.300 0.008 0.000 0.959 52 R HN 0.308 nan 8.270 nan 0.000 0.480 53 V N 1.503 121.422 119.914 0.008 0.000 3.186 53 V HA -0.150 3.970 4.120 0.000 0.000 0.270 53 V C 1.643 177.740 176.094 0.006 0.000 1.149 53 V CA 1.599 63.903 62.300 0.007 0.000 1.160 53 V CB -0.545 31.282 31.823 0.008 0.000 0.758 53 V HN 0.256 nan 8.190 nan 0.000 0.516 54 K N -0.855 119.548 120.400 0.006 0.000 2.312 54 K HA 0.076 4.396 4.320 0.000 0.000 0.206 54 K C 2.278 178.881 176.600 0.005 0.000 1.121 54 K CA 0.836 57.126 56.287 0.005 0.000 0.923 54 K CB -0.099 32.405 32.500 0.006 0.000 1.162 54 K HN 0.274 nan 8.250 nan 0.000 0.478 55 T N 2.675 117.232 114.554 0.005 0.000 2.622 55 T HA -0.096 4.254 4.350 0.000 0.000 0.266 55 T C 1.572 176.275 174.700 0.004 0.000 1.047 55 T CA 1.082 63.184 62.100 0.005 0.000 1.159 55 T CB -0.100 68.771 68.868 0.005 0.000 0.863 55 T HN -0.002 nan 8.240 nan 0.000 0.422 56 L N 1.032 122.258 121.223 0.004 0.000 2.456 56 L HA 0.100 4.440 4.340 0.000 0.000 0.224 56 L C 2.045 178.917 176.870 0.003 0.000 1.148 56 L CA 0.937 55.780 54.840 0.004 0.000 0.825 56 L CB -1.201 40.860 42.059 0.004 0.000 0.937 56 L HN 0.304 nan 8.230 nan 0.000 0.450 57 L N -0.514 120.711 121.223 0.003 0.000 2.509 57 L HA -0.006 4.334 4.340 0.000 0.000 0.222 57 L C 1.585 178.457 176.870 0.003 0.000 1.123 57 L CA 0.657 55.498 54.840 0.003 0.000 0.856 57 L CB -0.233 41.828 42.059 0.003 0.000 0.985 57 L HN 0.247 nan 8.230 nan 0.000 0.456 58 N N 0.583 119.284 118.700 0.003 0.000 2.368 58 N HA -0.131 4.609 4.740 0.000 0.000 0.176 58 N C 1.496 177.008 175.510 0.002 0.000 1.021 58 N CA 0.879 53.930 53.050 0.003 0.000 0.888 58 N CB 0.142 38.630 38.487 0.003 0.000 0.995 58 N HN 0.484 nan 8.380 nan 0.000 0.437 59 E N 0.432 120.633 120.200 0.002 0.000 2.515 59 E HA -0.130 4.220 4.350 0.000 0.000 0.201 59 E C 0.918 177.519 176.600 0.002 0.000 1.071 59 E CA 0.631 57.032 56.400 0.002 0.000 0.880 59 E CB -0.174 29.527 29.700 0.002 0.000 0.828 59 E HN 0.144 nan 8.360 nan 0.000 0.540 60 K N 1.515 121.916 120.400 0.002 0.000 2.745 60 K HA 0.172 4.492 4.320 0.000 0.000 0.223 60 K C -0.486 176.115 176.600 0.001 0.000 1.057 60 K CA -0.040 56.248 56.287 0.001 0.000 1.217 60 K CB 0.005 32.506 32.500 0.001 0.000 0.993 60 K HN 0.169 nan 8.250 nan 0.000 0.478 61 A N 0.232 123.052 122.820 0.001 0.000 2.310 61 A HA 0.465 4.785 4.320 0.000 0.000 0.300 61 A C 1.107 178.692 177.584 0.001 0.000 1.269 61 A CA 0.315 52.353 52.037 0.001 0.000 0.909 61 A CB -0.028 18.973 19.000 0.001 0.000 1.144 61 A HN 0.591 nan 8.150 nan 0.000 0.540 62 G N 1.377 110.178 108.800 0.001 0.000 2.396 62 G HA2 0.107 4.067 3.960 0.000 0.000 0.242 62 G HA3 0.107 4.067 3.960 0.000 0.000 0.242 62 G C 0.576 175.477 174.900 0.001 0.000 1.069 62 G CA 0.850 45.951 45.100 0.001 0.000 0.633 62 G HN 2.347 nan 8.290 nan 0.000 0.517 63 A N 0.000 122.820 122.820 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 52.037 52.037 0.001 0.000 0.836 63 A CB 0.000 19.000 19.000 0.001 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486