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 3e1d_1_Q 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 K N -0.655 119.743 120.400 -0.003 0.000 2.971 2 K HA -0.298 4.022 4.320 -0.000 0.000 0.265 2 K C 0.542 177.141 176.600 -0.002 0.000 1.052 2 K CA 1.592 57.877 56.287 -0.002 0.000 0.780 2 K CB -2.454 30.045 32.500 -0.002 0.000 1.214 2 K HN 0.978 nan 8.250 nan 0.000 0.478 3 A N -0.358 122.461 122.820 -0.002 0.000 2.068 3 A HA -0.462 3.858 4.320 -0.000 0.000 0.231 3 A C 1.689 179.273 177.584 -0.000 0.000 0.430 3 A CA 2.386 54.423 52.037 -0.001 0.000 1.105 3 A CB -1.894 17.106 19.000 -0.000 0.000 1.437 3 A HN 0.606 nan 8.150 nan 0.000 0.706 4 K N -0.797 119.603 120.400 -0.000 0.000 2.211 4 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 4 K C 1.720 178.320 176.600 -0.000 0.000 1.047 4 K CA 1.513 57.800 56.287 -0.000 0.000 0.935 4 K CB -0.109 32.391 32.500 -0.000 0.000 0.728 4 K HN 0.666 nan 8.250 nan 0.000 0.452 5 E N 0.802 121.002 120.200 -0.001 0.000 2.418 5 E HA -0.061 4.289 4.350 -0.000 0.000 0.197 5 E C 0.956 177.556 176.600 -0.000 0.000 1.026 5 E CA 0.700 57.100 56.400 -0.001 0.000 0.862 5 E CB 0.139 29.839 29.700 -0.001 0.000 0.799 5 E HN 0.235 nan 8.360 nan 0.000 0.518 6 L N -0.169 121.054 121.223 -0.000 0.000 2.808 6 L HA 0.251 4.591 4.340 -0.000 0.000 0.246 6 L C 1.572 178.443 176.870 0.001 0.000 1.153 6 L CA -0.271 54.569 54.840 0.000 0.000 0.956 6 L CB 0.163 42.222 42.059 0.000 0.000 1.270 6 L HN -0.091 nan 8.230 nan 0.000 0.528 7 R N 1.125 121.626 120.500 0.001 0.000 2.200 7 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 7 R C 1.751 178.052 176.300 0.001 0.000 1.127 7 R CA 1.342 57.442 56.100 0.001 0.000 0.989 7 R CB -0.317 29.984 30.300 0.001 0.000 0.869 7 R HN 0.628 nan 8.270 nan 0.000 0.459 8 E N 1.310 121.510 120.200 0.001 0.000 2.333 8 E HA -0.166 4.184 4.350 -0.000 0.000 0.200 8 E C 0.475 177.076 176.600 0.001 0.000 1.010 8 E CA 0.749 57.150 56.400 0.001 0.000 0.841 8 E CB -0.127 29.573 29.700 0.001 0.000 0.757 8 E HN 0.102 nan 8.360 nan 0.000 0.508 9 K N 1.202 121.603 120.400 0.001 0.000 2.448 9 K HA 0.006 4.326 4.320 -0.000 0.000 0.278 9 K C 0.769 177.370 176.600 0.002 0.000 1.009 9 K CA 0.327 56.615 56.287 0.002 0.000 0.995 9 K CB 1.009 33.510 32.500 0.002 0.000 0.917 9 K HN -0.041 nan 8.250 nan 0.000 0.481 10 S N 2.515 118.216 115.700 0.002 0.000 2.447 10 S HA -0.034 4.436 4.470 -0.000 0.000 0.233 10 S C 0.288 174.890 174.600 0.003 0.000 1.006 10 S CA 0.355 58.557 58.200 0.002 0.000 0.957 10 S CB 0.117 63.318 63.200 0.002 0.000 0.773 10 S HN 0.406 nan 8.310 nan 0.000 0.507 11 V N 0.573 120.488 119.914 0.003 0.000 3.049 11 V HA 0.528 4.648 4.120 -0.000 0.000 0.309 11 V C -1.509 174.587 176.094 0.004 0.000 1.148 11 V CA -0.915 61.387 62.300 0.003 0.000 0.990 11 V CB 2.390 34.215 31.823 0.004 0.000 1.039 11 V HN 0.232 nan 8.190 nan 0.000 0.430 12 E N 2.084 122.286 120.200 0.004 0.000 2.280 12 E HA 0.424 4.774 4.350 -0.000 0.000 0.264 12 E C 0.269 176.873 176.600 0.006 0.000 1.064 12 E CA -0.431 55.972 56.400 0.005 0.000 0.900 12 E CB 0.947 30.650 29.700 0.005 0.000 1.123 12 E HN 0.658 nan 8.360 nan 0.000 0.418 13 E N 0.583 120.787 120.200 0.007 0.000 2.333 13 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 13 E C 1.307 177.914 176.600 0.011 0.000 1.007 13 E CA 0.423 56.828 56.400 0.009 0.000 0.845 13 E CB -0.047 29.659 29.700 0.009 0.000 0.766 13 E HN 0.366 nan 8.360 nan 0.000 0.507 14 L N 0.895 122.124 121.223 0.011 0.000 2.353 14 L HA -0.128 4.212 4.340 -0.000 0.000 0.220 14 L C 1.873 178.750 176.870 0.011 0.000 1.133 14 L CA 1.201 56.048 54.840 0.012 0.000 0.798 14 L CB -1.465 40.600 42.059 0.011 0.000 0.922 14 L HN 0.318 nan 8.230 nan 0.000 0.445 15 N N -0.100 118.605 118.700 0.009 0.000 2.430 15 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 15 N C 1.224 176.740 175.510 0.010 0.000 1.032 15 N CA 1.740 54.795 53.050 0.008 0.000 0.893 15 N CB 0.496 38.987 38.487 0.007 0.000 0.957 15 N HN 0.480 nan 8.380 nan 0.000 0.442 16 T N -2.103 112.458 114.554 0.012 0.000 5.207 16 T HA -0.041 4.309 4.350 -0.000 0.000 0.272 16 T C 0.479 175.189 174.700 0.017 0.000 2.057 16 T CA 0.061 62.170 62.100 0.015 0.000 2.314 16 T CB -1.207 67.669 68.868 0.013 0.000 0.531 16 T HN 0.048 nan 8.240 nan 0.000 0.427 17 E N 2.105 122.313 120.200 0.014 0.000 2.160 17 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 17 E C 2.204 178.814 176.600 0.017 0.000 0.991 17 E CA 1.614 58.022 56.400 0.013 0.000 0.810 17 E CB -0.604 29.101 29.700 0.009 0.000 0.742 17 E HN 0.852 nan 8.360 nan 0.000 0.466 18 L N -1.362 119.873 121.223 0.020 0.000 2.151 18 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 18 L C 2.083 178.977 176.870 0.040 0.000 1.084 18 L CA 1.695 56.551 54.840 0.027 0.000 0.764 18 L CB -0.362 41.714 42.059 0.027 0.000 0.891 18 L HN 0.178 nan 8.230 nan 0.000 0.435 19 L N -0.443 120.806 121.223 0.044 0.000 2.362 19 L HA 0.052 4.392 4.340 -0.000 0.000 0.204 19 L C 2.216 179.119 176.870 0.055 0.000 1.060 19 L CA 0.976 55.855 54.840 0.065 0.000 0.827 19 L CB -0.123 41.972 42.059 0.061 0.000 1.027 19 L HN 0.285 nan 8.230 nan 0.000 0.474 20 N N -0.149 118.571 118.700 0.034 0.000 2.137 20 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 20 N C 1.707 177.224 175.510 0.012 0.000 1.017 20 N CA 1.511 54.575 53.050 0.023 0.000 0.859 20 N CB -0.145 38.352 38.487 0.016 0.000 1.002 20 N HN 0.301 nan 8.380 nan 0.000 0.428 21 L N -0.316 120.912 121.223 0.008 0.000 2.478 21 L HA 0.030 4.370 4.340 -0.000 0.000 0.223 21 L C 1.118 177.974 176.870 -0.024 0.000 1.140 21 L CA 0.443 55.279 54.840 -0.007 0.000 0.842 21 L CB 0.071 42.129 42.059 -0.002 0.000 0.953 21 L HN 0.303 nan 8.230 nan 0.000 0.452 22 L N -1.902 119.313 121.223 -0.012 0.000 2.878 22 L HA 0.129 4.469 4.340 -0.000 0.000 0.253 22 L C 2.238 179.032 176.870 -0.126 0.000 1.135 22 L CA -0.059 54.740 54.840 -0.068 0.000 0.943 22 L CB 0.076 42.134 42.059 -0.002 0.000 1.307 22 L HN 0.085 nan 8.230 nan 0.000 0.545 23 R N 1.465 121.971 120.500 0.010 0.000 2.117 23 R HA -0.261 4.079 4.340 -0.000 0.000 0.243 23 R C 1.996 178.278 176.300 -0.031 0.000 1.143 23 R CA 2.167 58.316 56.100 0.082 0.000 0.968 23 R CB -0.060 30.288 30.300 0.081 0.000 0.863 23 R HN 0.373 nan 8.270 nan 0.000 0.444 24 E N 0.420 120.565 120.200 -0.092 0.000 2.086 24 E HA -0.356 3.994 4.350 -0.000 0.000 0.200 24 E C 1.951 178.444 176.600 -0.179 0.000 1.012 24 E CA 1.978 58.317 56.400 -0.102 0.000 0.812 24 E CB -0.156 29.487 29.700 -0.094 0.000 0.743 24 E HN 0.531 nan 8.360 nan 0.000 0.453 25 Q N -1.064 118.507 119.800 -0.381 0.000 2.234 25 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 25 Q C 1.207 176.965 176.000 -0.403 0.000 0.980 25 Q CA 1.875 57.386 55.803 -0.485 0.000 0.869 25 Q CB -0.023 28.261 28.738 -0.757 0.000 0.912 25 Q HN 0.384 nan 8.270 nan 0.000 0.436 26 F N -2.369 117.586 119.950 0.008 0.000 2.724 26 F HA 0.301 4.828 4.527 -0.000 0.000 0.306 26 F C 1.441 177.245 175.800 0.006 0.000 1.100 26 F CA -0.128 57.876 58.000 0.007 0.000 1.255 26 F CB 0.012 39.015 39.000 0.005 0.000 1.072 26 F HN 0.007 nan 8.300 nan 0.000 0.589 27 N N -0.485 118.292 118.700 0.129 0.000 2.332 27 N HA 0.285 5.025 4.740 -0.000 0.000 0.190 27 N C 1.310 176.843 175.510 0.038 0.000 1.117 27 N CA 0.255 53.356 53.050 0.085 0.000 0.883 27 N CB 0.662 39.202 38.487 0.088 0.000 1.089 27 N HN 0.141 nan 8.380 nan 0.000 0.480 28 L N -0.650 120.579 121.223 0.011 0.000 2.953 28 L HA 0.295 4.635 4.340 -0.000 0.000 0.258 28 L C 1.318 178.183 176.870 -0.008 0.000 1.100 28 L CA -0.103 54.736 54.840 -0.003 0.000 0.971 28 L CB 0.333 42.383 42.059 -0.014 0.000 1.474 28 L HN -0.085 nan 8.230 nan 0.000 0.540 29 R N 1.271 121.760 120.500 -0.019 0.000 2.357 29 R HA 0.034 4.374 4.340 -0.000 0.000 0.202 29 R C 0.989 177.295 176.300 0.011 0.000 1.047 29 R CA 0.335 56.426 56.100 -0.014 0.000 1.034 29 R CB -0.565 29.712 30.300 -0.038 0.000 0.875 29 R HN 0.351 nan 8.270 nan 0.000 0.473 30 M N 0.150 119.760 119.600 0.018 0.000 2.081 30 M HA 0.003 4.483 4.480 -0.000 0.000 0.259 30 M C -0.226 176.086 176.300 0.021 0.000 1.274 30 M CA 0.310 55.625 55.300 0.024 0.000 1.103 30 M CB -0.406 32.211 32.600 0.028 0.000 1.349 30 M HN -0.167 nan 8.290 nan 0.000 0.435 31 Q N 1.310 121.123 119.800 0.022 0.000 2.586 31 Q HA 0.263 4.603 4.340 -0.000 0.000 0.312 31 Q C 0.911 176.918 176.000 0.011 0.000 1.165 31 Q CA 1.457 57.271 55.803 0.019 0.000 1.065 31 Q CB -0.783 27.965 28.738 0.017 0.000 1.054 31 Q HN 0.897 nan 8.270 nan 0.000 0.408 32 A N 2.212 125.036 122.820 0.007 0.000 3.408 32 A HA -0.364 3.956 4.320 -0.000 0.000 0.269 32 A C 1.646 179.226 177.584 -0.006 0.000 1.124 32 A CA 1.527 53.562 52.037 -0.003 0.000 0.999 32 A CB -2.070 16.930 19.000 -0.001 0.000 1.067 32 A HN 0.962 nan 8.150 nan 0.000 0.815 33 A N -0.247 122.572 122.820 -0.002 0.000 2.119 33 A HA 0.255 4.575 4.320 -0.000 0.000 0.217 33 A C 2.145 179.724 177.584 -0.009 0.000 1.153 33 A CA 2.084 54.119 52.037 -0.002 0.000 0.692 33 A CB -0.641 18.361 19.000 0.004 0.000 0.799 33 A HN 1.984 nan 8.150 nan 0.000 0.458 34 S N -1.973 113.718 115.700 -0.015 0.000 2.548 34 S HA 0.487 4.957 4.470 -0.000 0.000 0.215 34 S C 0.803 175.383 174.600 -0.033 0.000 0.976 34 S CA 0.704 58.889 58.200 -0.025 0.000 0.908 34 S CB -0.057 63.124 63.200 -0.031 0.000 0.781 34 S HN 1.654 nan 8.310 nan 0.000 0.519 35 G N 0.499 109.279 108.800 -0.032 0.000 2.356 35 G HA2 0.380 4.340 3.960 -0.000 0.000 0.300 35 G HA3 0.380 4.340 3.960 -0.000 0.000 0.300 35 G C -0.796 174.082 174.900 -0.037 0.000 1.331 35 G CA 0.048 45.127 45.100 -0.035 0.000 0.905 35 G HN 0.316 nan 8.290 nan 0.000 0.587 36 Q N -1.357 118.423 119.800 -0.034 0.000 1.892 36 Q HA 0.247 4.587 4.340 -0.000 0.000 0.200 36 Q C 0.654 176.638 176.000 -0.027 0.000 0.726 36 Q CA 0.397 56.184 55.803 -0.027 0.000 0.853 36 Q CB 0.452 29.180 28.738 -0.016 0.000 1.211 36 Q HN 0.760 nan 8.270 nan 0.000 0.420 37 L N 0.711 121.917 121.223 -0.030 0.000 3.515 37 L HA 0.229 4.569 4.340 -0.000 0.000 0.322 37 L C 1.354 178.206 176.870 -0.030 0.000 1.225 37 L CA 0.466 55.291 54.840 -0.026 0.000 1.104 37 L CB 0.677 42.725 42.059 -0.018 0.000 1.506 37 L HN 0.074 nan 8.230 nan 0.000 0.624 38 Q N -1.257 118.520 119.800 -0.039 0.000 2.519 38 Q HA 0.218 4.558 4.340 -0.000 0.000 0.248 38 Q C 0.510 176.478 176.000 -0.054 0.000 0.804 38 Q CA 0.206 55.985 55.803 -0.040 0.000 0.979 38 Q CB 0.843 29.562 28.738 -0.031 0.000 1.282 38 Q HN 0.182 nan 8.270 nan 0.000 0.558 39 Q N 0.067 119.825 119.800 -0.071 0.000 2.297 39 Q HA 0.706 5.046 4.340 -0.000 0.000 0.269 39 Q C -0.272 175.630 176.000 -0.163 0.000 1.051 39 Q CA 0.049 55.793 55.803 -0.097 0.000 0.869 39 Q CB 2.358 31.048 28.738 -0.080 0.000 1.346 39 Q HN 0.177 nan 8.270 nan 0.000 0.457 40 S N -1.132 114.412 115.700 -0.260 0.000 4.948 40 S HA 0.137 4.607 4.470 -0.000 0.000 0.154 40 S C 0.142 174.429 174.600 -0.521 0.000 1.026 40 S CA -0.171 57.714 58.200 -0.525 0.000 1.308 40 S CB -0.103 62.543 63.200 -0.924 0.000 1.915 40 S HN 0.698 nan 8.310 nan 0.000 0.680 41 H N 1.228 120.287 119.070 -0.018 0.000 2.893 41 H HA 0.515 5.071 4.556 0.000 0.000 0.270 41 H C 0.913 176.226 175.328 -0.026 0.000 1.095 41 H CA 0.059 56.094 56.048 -0.021 0.000 1.186 41 H CB 0.315 30.067 29.762 -0.017 0.000 1.562 41 H HN 0.081 nan 8.280 nan 0.000 0.536 42 L N -0.083 121.148 121.223 0.013 0.000 3.381 42 L HA -0.452 3.888 4.340 -0.000 0.000 0.165 42 L C 1.909 178.779 176.870 0.001 0.000 4.445 42 L CA 1.994 56.830 54.840 -0.007 0.000 0.418 42 L CB -1.273 40.770 42.059 -0.027 0.000 3.540 42 L HN 0.370 nan 8.230 nan 0.000 0.512 43 L N -1.648 119.576 121.223 0.002 0.000 2.351 43 L HA -0.155 4.185 4.340 -0.000 0.000 0.220 43 L C 2.030 178.898 176.870 -0.004 0.000 1.127 43 L CA 2.563 57.396 54.840 -0.012 0.000 0.786 43 L CB -0.811 41.235 42.059 -0.022 0.000 0.914 43 L HN 0.566 nan 8.230 nan 0.000 0.443 44 K N -1.647 118.756 120.400 0.006 0.000 2.504 44 K HA 0.071 4.391 4.320 -0.000 0.000 0.203 44 K C 1.864 178.468 176.600 0.007 0.000 1.350 44 K CA 0.128 56.418 56.287 0.005 0.000 0.953 44 K CB 0.151 32.655 32.500 0.006 0.000 1.243 44 K HN 0.183 nan 8.250 nan 0.000 0.534 45 Q N 0.883 120.690 119.800 0.013 0.000 2.016 45 Q HA -0.073 4.266 4.340 -0.000 0.000 0.200 45 Q C 2.010 178.011 176.000 0.002 0.000 0.978 45 Q CA 2.001 57.810 55.803 0.010 0.000 0.833 45 Q CB -0.133 28.614 28.738 0.016 0.000 0.895 45 Q HN 0.225 nan 8.270 nan 0.000 0.427 46 V N -0.521 119.392 119.914 -0.002 0.000 2.635 46 V HA 0.048 4.168 4.120 -0.000 0.000 0.233 46 V C 1.088 177.178 176.094 -0.007 0.000 1.097 46 V CA 0.533 62.829 62.300 -0.006 0.000 1.134 46 V CB 0.074 31.891 31.823 -0.010 0.000 0.841 46 V HN 0.130 nan 8.190 nan 0.000 0.496 47 R N -0.037 120.457 120.500 -0.010 0.000 2.346 47 R HA 0.058 4.398 4.340 -0.000 0.000 0.208 47 R C 1.903 178.195 176.300 -0.012 0.000 1.052 47 R CA 0.172 56.263 56.100 -0.014 0.000 1.116 47 R CB -0.241 30.046 30.300 -0.022 0.000 1.003 47 R HN 0.360 nan 8.270 nan 0.000 0.482 48 R N 1.555 122.050 120.500 -0.008 0.000 2.148 48 R HA -0.122 4.218 4.340 -0.000 0.000 0.223 48 R C 1.415 177.712 176.300 -0.005 0.000 1.088 48 R CA 1.671 57.768 56.100 -0.006 0.000 0.985 48 R CB -0.261 30.037 30.300 -0.003 0.000 0.880 48 R HN 0.414 nan 8.270 nan 0.000 0.451 49 D N -0.416 119.981 120.400 -0.005 0.000 2.565 49 D HA -0.285 4.355 4.640 -0.000 0.000 0.189 49 D C 1.427 177.726 176.300 -0.003 0.000 1.052 49 D CA 2.294 56.292 54.000 -0.004 0.000 0.889 49 D CB -0.658 40.139 40.800 -0.004 0.000 0.911 49 D HN 0.234 nan 8.370 nan 0.000 0.464 50 V N 1.918 121.829 119.914 -0.004 0.000 2.307 50 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 50 V C 3.181 179.276 176.094 0.001 0.000 1.045 50 V CA 2.056 64.355 62.300 -0.002 0.000 1.024 50 V CB -1.204 30.616 31.823 -0.005 0.000 0.651 50 V HN 0.457 nan 8.190 nan 0.000 0.449 51 A N 0.566 123.386 122.820 0.000 0.000 1.948 51 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 51 A C 2.352 179.938 177.584 0.003 0.000 1.177 51 A CA 2.062 54.101 52.037 0.003 0.000 0.636 51 A CB -0.610 18.391 19.000 0.002 0.000 0.815 51 A HN 0.563 nan 8.150 nan 0.000 0.449 52 R N -0.688 119.813 120.500 0.002 0.000 2.211 52 R HA -0.103 4.237 4.340 -0.000 0.000 0.240 52 R C 1.789 178.091 176.300 0.003 0.000 1.144 52 R CA 1.333 57.434 56.100 0.002 0.000 0.992 52 R CB -0.672 29.628 30.300 0.001 0.000 0.869 52 R HN 0.435 nan 8.270 nan 0.000 0.462 53 V N 1.188 121.104 119.914 0.004 0.000 2.626 53 V HA -0.189 3.931 4.120 -0.000 0.000 0.252 53 V C 2.151 178.249 176.094 0.006 0.000 1.067 53 V CA 1.518 63.821 62.300 0.005 0.000 1.081 53 V CB -0.321 31.506 31.823 0.006 0.000 0.686 53 V HN 0.129 nan 8.190 nan 0.000 0.468 54 K N 0.756 121.160 120.400 0.006 0.000 2.288 54 K HA -0.094 4.226 4.320 -0.000 0.000 0.201 54 K C 2.083 178.687 176.600 0.006 0.000 1.048 54 K CA 1.586 57.877 56.287 0.007 0.000 0.956 54 K CB -0.456 32.049 32.500 0.009 0.000 0.746 54 K HN 0.705 nan 8.250 nan 0.000 0.461 55 T N -1.269 113.288 114.554 0.005 0.000 2.814 55 T HA -0.067 4.283 4.350 -0.000 0.000 0.254 55 T C 1.879 176.581 174.700 0.004 0.000 1.037 55 T CA 0.841 62.944 62.100 0.004 0.000 1.143 55 T CB -0.675 68.195 68.868 0.003 0.000 0.866 55 T HN 0.198 nan 8.240 nan 0.000 0.431 56 L N 0.578 121.803 121.223 0.004 0.000 2.081 56 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 56 L C 2.432 179.304 176.870 0.003 0.000 1.080 56 L CA 1.512 56.354 54.840 0.003 0.000 0.754 56 L CB -0.525 41.536 42.059 0.003 0.000 0.893 56 L HN 0.277 nan 8.230 nan 0.000 0.433 57 L N 0.157 121.382 121.223 0.004 0.000 2.056 57 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 57 L C 2.053 178.926 176.870 0.004 0.000 1.078 57 L CA 1.854 56.696 54.840 0.004 0.000 0.749 57 L CB -0.939 41.123 42.059 0.005 0.000 0.901 57 L HN 0.304 nan 8.230 nan 0.000 0.433 58 N N -0.179 118.524 118.700 0.004 0.000 2.120 58 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 58 N C 1.794 177.306 175.510 0.003 0.000 1.024 58 N CA 1.230 54.282 53.050 0.003 0.000 0.852 58 N CB -0.323 38.166 38.487 0.004 0.000 1.003 58 N HN 0.427 nan 8.380 nan 0.000 0.424 59 E N 1.558 121.759 120.200 0.003 0.000 2.013 59 E HA -0.195 4.154 4.350 -0.000 0.000 0.202 59 E C 1.488 178.089 176.600 0.002 0.000 1.018 59 E CA 1.456 57.857 56.400 0.002 0.000 0.834 59 E CB -0.107 29.594 29.700 0.002 0.000 0.770 59 E HN 0.305 nan 8.360 nan 0.000 0.459 60 K N 0.046 120.448 120.400 0.002 0.000 2.103 60 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 60 K C 2.175 178.776 176.600 0.002 0.000 1.048 60 K CA 1.241 57.529 56.287 0.002 0.000 0.930 60 K CB -0.215 32.286 32.500 0.002 0.000 0.716 60 K HN 0.166 nan 8.250 nan 0.000 0.444 61 A N 0.990 123.811 122.820 0.003 0.000 1.972 61 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 61 A C 2.343 179.929 177.584 0.002 0.000 1.169 61 A CA 1.855 53.894 52.037 0.003 0.000 0.635 61 A CB -0.840 18.162 19.000 0.003 0.000 0.810 61 A HN 0.440 nan 8.150 nan 0.000 0.446 62 G N -0.563 108.238 108.800 0.002 0.000 2.453 62 G HA2 0.324 4.284 3.960 -0.000 0.000 0.215 62 G HA3 0.324 4.284 3.960 -0.000 0.000 0.215 62 G C 1.012 175.913 174.900 0.002 0.000 1.147 62 G CA 0.773 45.874 45.100 0.002 0.000 0.802 62 G HN 0.808 nan 8.290 nan 0.000 0.535 63 A N 0.000 122.821 122.820 0.002 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 0.002 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486