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 2rkn_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIDLcGMSQD ELNEcKPAVS KENPTSPSQP ccTALQHADF AcLcGYKNSP DATA SEQUENCE WLGSFGVDPE LASALPKQcG LANAPTc 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 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.582 177.584 -0.003 0.000 0.000 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.000 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.000 2 I N -1.066 119.497 120.570 -0.011 0.000 3.108 2 I HA 0.855 5.027 4.170 0.004 0.000 0.312 2 I C -1.051 175.064 176.117 -0.003 0.000 1.095 2 I CA -0.745 60.556 61.300 0.000 0.000 1.000 2 I CB 2.365 40.365 38.000 -0.000 0.000 1.229 2 I HN 0.525 nan 8.210 nan 0.000 0.454 3 D N 3.787 124.195 120.400 0.013 0.000 2.471 3 D HA 0.349 4.991 4.640 0.004 0.000 0.245 3 D C -1.698 174.620 176.300 0.030 0.000 1.116 3 D CA -0.278 53.732 54.000 0.017 0.000 0.853 3 D CB 2.273 43.086 40.800 0.022 0.000 1.123 3 D HN 0.671 nan 8.370 nan 0.000 0.540 4 L N 5.106 126.332 121.223 0.005 0.000 2.313 4 L HA 0.262 4.605 4.340 0.004 0.000 0.273 4 L C 0.108 176.986 176.870 0.014 0.000 1.028 4 L CA -0.313 54.521 54.840 -0.009 0.000 0.871 4 L CB 0.190 42.169 42.059 -0.133 0.000 1.242 4 L HN 0.687 nan 8.230 nan 0.000 0.434 5 c N 3.712 122.360 118.600 0.080 0.000 4.268 5 c HA -0.157 4.416 4.570 0.004 0.000 0.299 5 c C 1.545 175.681 174.090 0.076 0.000 1.429 5 c CA 0.574 56.961 56.329 0.097 0.000 2.018 5 c CB -2.747 39.836 42.510 0.122 0.000 1.277 5 c HN 1.354 nan 8.230 nan 0.000 0.767 6 G N -1.994 106.852 108.800 0.078 0.000 2.175 6 G HA2 -0.221 3.741 3.960 0.004 0.000 0.244 6 G HA3 -0.221 3.741 3.960 0.004 0.000 0.244 6 G C -0.159 174.854 174.900 0.190 0.000 0.982 6 G CA 0.480 45.658 45.100 0.131 0.000 0.641 6 G HN 0.581 nan 8.290 nan 0.000 0.527 7 M N 1.806 121.458 119.600 0.088 0.000 2.294 7 M HA 0.538 5.020 4.480 0.004 0.000 0.335 7 M C 0.889 177.200 176.300 0.019 0.000 1.079 7 M CA -0.596 54.741 55.300 0.062 0.000 0.982 7 M CB 1.443 34.028 32.600 -0.025 0.000 1.651 7 M HN 0.533 nan 8.290 nan 0.000 0.437 8 S N 1.754 117.470 115.700 0.027 0.000 2.645 8 S HA 0.204 4.677 4.470 0.004 0.000 0.266 8 S C 0.877 175.437 174.600 -0.067 0.000 1.258 8 S CA -0.423 57.767 58.200 -0.018 0.000 0.990 8 S CB 1.310 64.507 63.200 -0.005 0.000 0.967 8 S HN 0.776 nan 8.310 nan 0.000 0.556 9 Q N 0.051 119.800 119.800 -0.086 0.000 2.124 9 Q HA -0.172 4.170 4.340 0.004 0.000 0.202 9 Q C 1.005 176.934 176.000 -0.119 0.000 0.977 9 Q CA 1.927 57.650 55.803 -0.134 0.000 0.850 9 Q CB -0.244 28.417 28.738 -0.129 0.000 0.901 9 Q HN 0.787 nan 8.270 nan 0.000 0.429 10 D N 0.226 120.581 120.400 -0.076 0.000 2.117 10 D HA -0.156 4.486 4.640 0.004 0.000 0.197 10 D C 1.530 177.791 176.300 -0.065 0.000 0.987 10 D CA 1.186 55.148 54.000 -0.063 0.000 0.829 10 D CB -0.033 40.744 40.800 -0.038 0.000 0.961 10 D HN 0.393 nan 8.370 nan 0.000 0.460 11 E N 0.106 120.275 120.200 -0.052 0.000 2.106 11 E HA -0.072 4.280 4.350 0.004 0.000 0.192 11 E C 2.353 178.901 176.600 -0.086 0.000 0.984 11 E CA 0.297 56.667 56.400 -0.050 0.000 0.806 11 E CB -0.010 29.679 29.700 -0.018 0.000 0.750 11 E HN 0.241 nan 8.360 nan 0.000 0.458 12 L N 1.193 122.342 121.223 -0.122 0.000 2.017 12 L HA -0.207 4.135 4.340 0.004 0.000 0.208 12 L C 2.221 178.985 176.870 -0.175 0.000 1.073 12 L CA 0.796 55.531 54.840 -0.174 0.000 0.745 12 L CB -0.443 41.459 42.059 -0.261 0.000 0.894 12 L HN 0.170 nan 8.230 nan 0.000 0.432 13 N N 0.060 118.658 118.700 -0.169 0.000 2.166 13 N HA -0.196 4.546 4.740 0.004 0.000 0.186 13 N C 1.737 177.193 175.510 -0.089 0.000 1.019 13 N CA 1.221 54.189 53.050 -0.137 0.000 0.856 13 N CB -0.062 38.356 38.487 -0.115 0.000 0.993 13 N HN 0.430 nan 8.380 nan 0.000 0.426 14 E N -0.199 119.956 120.200 -0.075 0.000 2.077 14 E HA -0.118 4.234 4.350 0.004 0.000 0.193 14 E C 1.835 178.403 176.600 -0.054 0.000 0.989 14 E CA 0.951 57.319 56.400 -0.054 0.000 0.800 14 E CB 0.026 29.700 29.700 -0.044 0.000 0.746 14 E HN 0.370 nan 8.360 nan 0.000 0.452 15 c N 0.618 119.177 118.600 -0.068 0.000 2.495 15 c HA 0.020 4.592 4.570 0.004 0.000 0.275 15 c C 2.413 176.465 174.090 -0.064 0.000 1.392 15 c CA -0.115 56.175 56.329 -0.064 0.000 1.766 15 c CB -0.533 41.934 42.510 -0.070 0.000 1.933 15 c HN 0.416 nan 8.230 nan 0.000 0.519 16 K N 1.861 122.214 120.400 -0.079 0.000 2.059 16 K HA -0.200 4.123 4.320 0.004 0.000 0.212 16 K C -0.807 175.773 176.600 -0.033 0.000 1.050 16 K CA 2.115 58.363 56.287 -0.066 0.000 0.927 16 K CB -0.954 31.497 32.500 -0.083 0.000 0.714 16 K HN 0.315 nan 8.250 nan 0.000 0.447 17 P HA -0.118 nan 4.420 nan 0.000 0.221 17 P C 0.512 177.802 177.300 -0.016 0.000 1.145 17 P CA 1.573 64.664 63.100 -0.015 0.000 0.795 17 P CB -0.053 31.638 31.700 -0.015 0.000 0.775 18 A N -0.308 122.498 122.820 -0.024 0.000 2.251 18 A HA 0.112 4.434 4.320 0.004 0.000 0.209 18 A C 1.664 179.234 177.584 -0.024 0.000 1.187 18 A CA 0.905 52.927 52.037 -0.024 0.000 0.823 18 A CB -0.687 18.295 19.000 -0.029 0.000 0.846 18 A HN 0.212 nan 8.150 nan 0.000 0.486 19 V N -4.023 115.878 119.914 -0.021 0.000 3.253 19 V HA 0.313 4.435 4.120 0.004 0.000 0.320 19 V C 0.268 176.362 176.094 0.001 0.000 1.442 19 V CA -0.174 62.117 62.300 -0.015 0.000 1.097 19 V CB -0.365 31.444 31.823 -0.023 0.000 1.008 19 V HN 0.132 nan 8.190 nan 0.000 0.463 20 S N 1.223 116.926 115.700 0.004 0.000 2.548 20 S HA 0.330 4.802 4.470 0.004 0.000 0.277 20 S C 0.972 175.582 174.600 0.016 0.000 1.315 20 S CA -0.239 57.972 58.200 0.017 0.000 1.050 20 S CB 1.465 64.675 63.200 0.017 0.000 0.918 20 S HN 0.544 nan 8.310 nan 0.000 0.497 21 K N 1.242 121.656 120.400 0.023 0.000 2.288 21 K HA 0.001 4.323 4.320 0.004 0.000 0.201 21 K C 0.064 176.672 176.600 0.014 0.000 1.048 21 K CA 0.901 57.199 56.287 0.018 0.000 0.956 21 K CB 0.170 32.684 32.500 0.023 0.000 0.746 21 K HN 0.610 nan 8.250 nan 0.000 0.461 22 E N 1.661 121.870 120.200 0.015 0.000 2.133 22 E HA 0.131 4.484 4.350 0.004 0.000 0.274 22 E C -0.926 175.679 176.600 0.008 0.000 0.930 22 E CA -0.597 55.810 56.400 0.011 0.000 0.770 22 E CB 1.070 30.777 29.700 0.011 0.000 1.104 22 E HN 0.099 nan 8.360 nan 0.000 0.403 23 N N 2.129 120.832 118.700 0.005 0.000 2.688 23 N HA -0.115 4.628 4.740 0.004 0.000 0.258 23 N C -2.466 173.045 175.510 0.002 0.000 1.016 23 N CA 0.439 53.491 53.050 0.003 0.000 0.747 23 N CB -1.370 37.118 38.487 0.003 0.000 0.895 23 N HN 0.451 nan 8.380 nan 0.000 0.543 24 P HA 0.176 nan 4.420 nan 0.000 0.272 24 P C 0.198 177.495 177.300 -0.005 0.000 1.240 24 P CA 0.142 63.240 63.100 -0.003 0.000 0.791 24 P CB 0.813 32.511 31.700 -0.004 0.000 0.978 25 T N -3.056 111.493 114.554 -0.008 0.000 2.901 25 T HA 0.480 4.833 4.350 0.004 0.000 0.293 25 T C 0.055 174.748 174.700 -0.012 0.000 1.084 25 T CA -0.821 61.274 62.100 -0.009 0.000 1.008 25 T CB 0.730 69.593 68.868 -0.008 0.000 1.170 25 T HN 0.455 nan 8.240 nan 0.000 0.509 26 S N 1.608 117.301 115.700 -0.011 0.000 2.562 26 S HA 0.396 4.869 4.470 0.004 0.000 0.281 26 S C -2.282 172.309 174.600 -0.015 0.000 1.333 26 S CA -0.947 57.245 58.200 -0.013 0.000 1.052 26 S CB -0.499 62.695 63.200 -0.010 0.000 0.884 26 S HN 0.761 nan 8.310 nan 0.000 0.506 27 P HA 0.144 nan 4.420 nan 0.000 0.268 27 P C 0.100 177.390 177.300 -0.017 0.000 1.205 27 P CA -0.279 62.809 63.100 -0.020 0.000 0.771 27 P CB 0.554 32.240 31.700 -0.024 0.000 0.858 28 S N 1.532 117.221 115.700 -0.019 0.000 2.603 28 S HA 0.043 4.516 4.470 0.004 0.000 0.268 28 S C 1.306 175.898 174.600 -0.014 0.000 1.317 28 S CA -0.214 57.977 58.200 -0.015 0.000 1.012 28 S CB 1.024 64.214 63.200 -0.017 0.000 0.926 28 S HN 0.358 nan 8.310 nan 0.000 0.539 29 Q N 1.458 121.251 119.800 -0.010 0.000 2.124 29 Q HA 0.081 4.424 4.340 0.004 0.000 0.202 29 Q C -0.976 175.018 176.000 -0.010 0.000 0.977 29 Q CA 1.671 57.469 55.803 -0.008 0.000 0.850 29 Q CB -1.818 26.917 28.738 -0.004 0.000 0.901 29 Q HN 0.680 nan 8.270 nan 0.000 0.429 30 P HA -0.157 nan 4.420 nan 0.000 0.218 30 P C 1.354 178.641 177.300 -0.022 0.000 1.148 30 P CA 1.234 64.327 63.100 -0.010 0.000 0.822 30 P CB -0.265 31.429 31.700 -0.010 0.000 0.784 31 c N -1.131 117.453 118.600 -0.027 0.000 2.436 31 c HA -0.177 4.395 4.570 0.004 0.000 0.277 31 c C 2.817 176.883 174.090 -0.040 0.000 1.241 31 c CA 1.092 57.398 56.329 -0.038 0.000 1.721 31 c CB -1.503 40.985 42.510 -0.036 0.000 2.043 31 c HN 0.264 nan 8.230 nan 0.000 0.472 32 c N 0.409 118.994 118.600 -0.026 0.000 2.425 32 c HA -0.061 4.511 4.570 0.004 0.000 0.277 32 c C 2.776 176.852 174.090 -0.024 0.000 1.280 32 c CA 1.876 58.195 56.329 -0.017 0.000 1.744 32 c CB -1.689 40.816 42.510 -0.008 0.000 1.989 32 c HN 0.759 nan 8.230 nan 0.000 0.491 33 T N 1.117 115.655 114.554 -0.026 0.000 2.821 33 T HA -0.087 4.266 4.350 0.004 0.000 0.267 33 T C 2.127 176.778 174.700 -0.081 0.000 1.046 33 T CA 1.553 63.639 62.100 -0.023 0.000 1.139 33 T CB -0.349 68.521 68.868 0.002 0.000 0.871 33 T HN 0.640 nan 8.240 nan 0.000 0.454 34 A N 1.300 124.043 122.820 -0.127 0.000 1.933 34 A HA 0.050 4.373 4.320 0.004 0.000 0.218 34 A C 2.233 179.499 177.584 -0.531 0.000 1.175 34 A CA 1.063 52.892 52.037 -0.347 0.000 0.628 34 A CB -0.829 18.067 19.000 -0.174 0.000 0.814 34 A HN 0.477 nan 8.150 nan 0.000 0.444 35 L N -0.494 120.605 121.223 -0.207 0.000 2.353 35 L HA -0.224 4.119 4.340 0.004 0.000 0.220 35 L C 2.578 179.397 176.870 -0.084 0.000 1.133 35 L CA 0.997 55.795 54.840 -0.069 0.000 0.798 35 L CB -0.504 41.610 42.059 0.091 0.000 0.922 35 L HN 0.545 nan 8.230 nan 0.000 0.445 36 Q N -0.459 119.268 119.800 -0.122 0.000 2.364 36 Q HA -0.204 4.138 4.340 0.004 0.000 0.209 36 Q C 1.001 176.952 176.000 -0.082 0.000 0.977 36 Q CA 1.394 57.150 55.803 -0.077 0.000 0.885 36 Q CB -0.064 28.662 28.738 -0.021 0.000 0.941 36 Q HN 0.767 nan 8.270 nan 0.000 0.464 37 H N -2.813 116.224 119.070 -0.054 0.000 2.581 37 H HA 0.619 5.173 4.556 -0.003 0.000 0.275 37 H C -0.276 175.003 175.328 -0.082 0.000 1.126 37 H CA -0.210 55.795 56.048 -0.071 0.000 1.097 37 H CB 0.151 29.887 29.762 -0.043 0.000 1.626 37 H HN 0.072 nan 8.280 nan 0.000 0.565 38 A N 0.318 123.042 122.820 -0.159 0.000 2.279 38 A HA 0.365 4.687 4.320 0.004 0.000 0.303 38 A C -0.447 177.025 177.584 -0.188 0.000 1.108 38 A CA -0.477 51.511 52.037 -0.081 0.000 0.830 38 A CB 0.543 19.555 19.000 0.021 0.000 1.106 38 A HN 0.446 nan 8.150 nan 0.000 0.493 39 D N 1.353 121.726 120.400 -0.044 0.000 2.443 39 D HA 0.363 5.005 4.640 0.004 0.000 0.221 39 D C 0.129 176.492 176.300 0.104 0.000 1.097 39 D CA -0.436 53.534 54.000 -0.050 0.000 0.865 39 D CB 0.023 40.836 40.800 0.021 0.000 1.034 39 D HN 0.235 nan 8.370 nan 0.000 0.511 40 F N 2.541 122.510 119.950 0.031 0.000 2.146 40 F HA -0.023 4.503 4.527 -0.002 0.000 0.298 40 F C 2.514 178.344 175.800 0.049 0.000 1.096 40 F CA 0.805 58.825 58.000 0.033 0.000 1.275 40 F CB -1.298 37.715 39.000 0.021 0.000 1.008 40 F HN 0.508 nan 8.300 nan 0.000 0.480 41 A N -0.865 122.090 122.820 0.225 0.000 1.933 41 A HA -0.242 4.080 4.320 0.004 0.000 0.218 41 A C 2.452 180.121 177.584 0.141 0.000 1.175 41 A CA 1.700 53.825 52.037 0.147 0.000 0.628 41 A CB -1.580 17.477 19.000 0.095 0.000 0.814 41 A HN 0.545 nan 8.150 nan 0.000 0.444 42 c N -0.576 118.115 118.600 0.153 0.000 2.432 42 c HA -0.031 4.541 4.570 0.004 0.000 0.277 42 c C 2.604 176.865 174.090 0.285 0.000 1.249 42 c CA 1.192 57.630 56.329 0.183 0.000 1.725 42 c CB -1.565 41.045 42.510 0.166 0.000 2.028 42 c HN 0.586 nan 8.230 nan 0.000 0.477 43 L N 0.317 121.704 121.223 0.273 0.000 2.046 43 L HA -0.155 4.188 4.340 0.004 0.000 0.208 43 L C 2.825 179.868 176.870 0.289 0.000 1.077 43 L CA 1.734 56.751 54.840 0.295 0.000 0.747 43 L CB -0.766 41.411 42.059 0.196 0.000 0.896 43 L HN 0.428 nan 8.230 nan 0.000 0.432 44 c N 0.214 118.930 118.600 0.193 0.000 2.403 44 c HA -0.150 4.422 4.570 0.004 0.000 0.282 44 c C 2.782 176.938 174.090 0.111 0.000 1.297 44 c CA 0.949 57.356 56.329 0.130 0.000 1.785 44 c CB -1.703 40.863 42.510 0.093 0.000 1.963 44 c HN 0.724 nan 8.230 nan 0.000 0.507 45 G N -1.785 107.076 108.800 0.101 0.000 2.535 45 G HA2 -0.192 3.770 3.960 0.004 0.000 0.218 45 G HA3 -0.192 3.770 3.960 0.004 0.000 0.218 45 G C 0.990 175.792 174.900 -0.163 0.000 1.122 45 G CA 0.549 45.623 45.100 -0.044 0.000 0.769 45 G HN 0.638 nan 8.290 nan 0.000 0.549 46 Y N -0.376 119.964 120.300 0.066 0.000 2.457 46 Y HA 0.251 4.805 4.550 0.007 0.000 0.263 46 Y C 2.269 178.213 175.900 0.073 0.000 1.164 46 Y CA -0.146 58.005 58.100 0.084 0.000 1.274 46 Y CB 0.406 38.952 38.460 0.144 0.000 1.097 46 Y HN 0.117 nan 8.280 nan 0.000 0.523 47 K N 0.749 121.236 120.400 0.145 0.000 2.173 47 K HA -0.202 4.121 4.320 0.004 0.000 0.207 47 K C 0.629 177.279 176.600 0.084 0.000 1.046 47 K CA 1.759 58.108 56.287 0.104 0.000 0.929 47 K CB 0.011 32.547 32.500 0.061 0.000 0.720 47 K HN 0.277 nan 8.250 nan 0.000 0.453 48 N N 0.529 119.262 118.700 0.055 0.000 2.214 48 N HA -0.025 4.718 4.740 0.004 0.000 0.214 48 N C -0.541 174.990 175.510 0.035 0.000 1.132 48 N CA 0.029 53.099 53.050 0.034 0.000 0.856 48 N CB 0.990 39.478 38.487 0.002 0.000 1.020 48 N HN 0.039 nan 8.380 nan 0.000 0.509 49 S N 1.785 117.535 115.700 0.083 0.000 2.549 49 S HA 0.160 4.632 4.470 0.004 0.000 0.283 49 S C -1.375 173.285 174.600 0.100 0.000 1.320 49 S CA -1.004 57.241 58.200 0.076 0.000 1.058 49 S CB 1.149 64.492 63.200 0.238 0.000 0.882 49 S HN -0.037 nan 8.310 nan 0.000 0.498 50 P HA -0.075 nan 4.420 nan 0.000 0.220 50 P C 0.843 178.265 177.300 0.204 0.000 1.144 50 P CA 0.829 63.960 63.100 0.052 0.000 0.800 50 P CB 0.009 31.685 31.700 -0.040 0.000 0.772 51 W N -1.007 120.383 121.300 0.149 0.000 2.392 51 W HA -0.068 4.596 4.660 0.007 0.000 0.279 51 W C 1.799 178.466 176.519 0.246 0.000 1.225 51 W CA 0.618 58.104 57.345 0.236 0.000 1.233 51 W CB -1.388 28.269 29.460 0.327 0.000 1.122 51 W HN -0.000 nan 8.180 nan 0.000 0.561 52 L N 0.064 121.520 121.223 0.388 0.000 2.017 52 L HA -0.089 4.254 4.340 0.004 0.000 0.208 52 L C 2.751 179.739 176.870 0.197 0.000 1.073 52 L CA 2.299 57.297 54.840 0.262 0.000 0.745 52 L CB -1.603 40.566 42.059 0.183 0.000 0.894 52 L HN -0.013 nan 8.230 nan 0.000 0.432 53 G N -1.753 107.140 108.800 0.155 0.000 2.421 53 G HA2 -0.244 3.718 3.960 0.004 0.000 0.216 53 G HA3 -0.244 3.718 3.960 0.004 0.000 0.216 53 G C 1.729 176.663 174.900 0.057 0.000 1.171 53 G CA 0.970 46.125 45.100 0.091 0.000 0.775 53 G HN 0.406 nan 8.290 nan 0.000 0.543 54 S N 0.426 116.152 115.700 0.044 0.000 2.383 54 S HA -0.059 4.413 4.470 0.004 0.000 0.229 54 S C 1.739 176.167 174.600 -0.286 0.000 1.030 54 S CA 1.060 59.172 58.200 -0.146 0.000 1.002 54 S CB -0.334 62.742 63.200 -0.207 0.000 0.829 54 S HN 0.383 nan 8.310 nan 0.000 0.467 55 F N 0.658 120.638 119.950 0.050 0.000 2.727 55 F HA 0.318 4.850 4.527 0.008 0.000 0.302 55 F C 1.659 177.461 175.800 0.003 0.000 1.097 55 F CA 0.087 58.086 58.000 -0.001 0.000 1.330 55 F CB 0.087 39.056 39.000 -0.051 0.000 1.084 55 F HN 0.290 nan 8.300 nan 0.000 0.578 56 G N 1.426 110.307 108.800 0.136 0.000 2.246 56 G HA2 -0.260 3.703 3.960 0.004 0.000 0.273 56 G HA3 -0.260 3.703 3.960 0.004 0.000 0.273 56 G C -0.114 174.841 174.900 0.091 0.000 1.055 56 G CA 0.042 45.195 45.100 0.088 0.000 0.851 56 G HN 0.138 nan 8.290 nan 0.000 0.500 57 V N 0.163 120.147 119.914 0.116 0.000 2.498 57 V HA 0.393 4.515 4.120 0.004 0.000 0.279 57 V C 0.536 176.668 176.094 0.063 0.000 1.048 57 V CA -0.158 62.192 62.300 0.083 0.000 0.967 57 V CB 1.723 33.605 31.823 0.098 0.000 0.988 57 V HN 0.440 nan 8.190 nan 0.000 0.473 58 D N 6.691 127.114 120.400 0.038 0.000 2.313 58 D HA 0.317 4.960 4.640 0.004 0.000 0.239 58 D C -1.277 175.038 176.300 0.025 0.000 1.142 58 D CA -1.759 52.258 54.000 0.029 0.000 0.847 58 D CB 1.810 42.620 40.800 0.016 0.000 1.082 58 D HN 0.239 nan 8.370 nan 0.000 0.480 59 P HA -0.152 nan 4.420 nan 0.000 0.218 59 P C 0.804 178.108 177.300 0.007 0.000 1.149 59 P CA 1.025 64.142 63.100 0.028 0.000 0.817 59 P CB 0.399 32.121 31.700 0.037 0.000 0.785 60 E N -0.637 119.565 120.200 0.004 0.000 2.047 60 E HA -0.137 4.216 4.350 0.004 0.000 0.191 60 E C 1.998 178.587 176.600 -0.018 0.000 0.987 60 E CA 0.666 57.061 56.400 -0.007 0.000 0.799 60 E CB -0.548 29.149 29.700 -0.004 0.000 0.752 60 E HN 0.056 nan 8.360 nan 0.000 0.449 61 L N 0.813 122.027 121.223 -0.014 0.000 2.083 61 L HA -0.124 4.218 4.340 0.004 0.000 0.209 61 L C 2.176 179.024 176.870 -0.038 0.000 1.083 61 L CA 1.748 56.575 54.840 -0.023 0.000 0.752 61 L CB -0.838 41.213 42.059 -0.015 0.000 0.899 61 L HN 0.042 nan 8.230 nan 0.000 0.433 62 A N -2.167 120.634 122.820 -0.032 0.000 1.877 62 A HA -0.211 4.112 4.320 0.004 0.000 0.216 62 A C 2.536 180.068 177.584 -0.086 0.000 1.186 62 A CA 1.893 53.900 52.037 -0.050 0.000 0.620 62 A CB -0.959 18.027 19.000 -0.022 0.000 0.822 62 A HN 0.407 nan 8.150 nan 0.000 0.443 63 S N -0.770 114.888 115.700 -0.069 0.000 2.419 63 S HA 0.002 4.474 4.470 0.004 0.000 0.233 63 S C 1.920 176.449 174.600 -0.119 0.000 1.016 63 S CA 1.153 59.296 58.200 -0.096 0.000 0.974 63 S CB -0.310 62.857 63.200 -0.055 0.000 0.786 63 S HN 0.763 nan 8.310 nan 0.000 0.492 64 A N 0.226 122.993 122.820 -0.088 0.000 2.208 64 A HA 0.221 4.543 4.320 0.004 0.000 0.209 64 A C 1.827 179.355 177.584 -0.094 0.000 1.161 64 A CA 0.340 52.330 52.037 -0.079 0.000 0.782 64 A CB -0.324 18.647 19.000 -0.049 0.000 0.816 64 A HN 0.481 nan 8.150 nan 0.000 0.477 65 L N 0.554 121.705 121.223 -0.120 0.000 2.027 65 L HA 0.020 4.362 4.340 0.004 0.000 0.206 65 L C -0.826 175.974 176.870 -0.117 0.000 1.074 65 L CA 2.109 56.884 54.840 -0.108 0.000 0.745 65 L CB -1.004 40.991 42.059 -0.107 0.000 0.898 65 L HN 0.127 nan 8.230 nan 0.000 0.433 66 P HA -0.244 nan 4.420 nan 0.000 0.215 66 P C 1.451 178.719 177.300 -0.054 0.000 1.157 66 P CA 1.666 64.680 63.100 -0.143 0.000 0.874 66 P CB -0.129 31.344 31.700 -0.378 0.000 0.790 67 K N 0.004 120.366 120.400 -0.064 0.000 2.063 67 K HA -0.225 4.098 4.320 0.004 0.000 0.208 67 K C 2.178 178.765 176.600 -0.022 0.000 1.048 67 K CA 1.515 57.784 56.287 -0.029 0.000 0.928 67 K CB -0.351 32.130 32.500 -0.031 0.000 0.713 67 K HN 0.133 nan 8.250 nan 0.000 0.442 68 Q N -0.391 119.390 119.800 -0.033 0.000 2.170 68 Q HA -0.159 4.183 4.340 0.004 0.000 0.203 68 Q C 1.992 177.983 176.000 -0.015 0.000 0.976 68 Q CA 1.332 57.120 55.803 -0.024 0.000 0.858 68 Q CB -0.012 28.709 28.738 -0.029 0.000 0.907 68 Q HN 0.435 nan 8.270 nan 0.000 0.433 69 c N -0.507 118.085 118.600 -0.013 0.000 2.626 69 c HA 0.181 4.754 4.570 0.004 0.000 0.266 69 c C 1.497 175.593 174.090 0.009 0.000 1.317 69 c CA 0.452 56.780 56.329 -0.001 0.000 1.716 69 c CB -0.868 41.645 42.510 0.004 0.000 1.819 69 c HN 0.789 nan 8.230 nan 0.000 0.578 70 G N 0.844 109.649 108.800 0.009 0.000 2.143 70 G HA2 -0.236 3.727 3.960 0.004 0.000 0.248 70 G HA3 -0.236 3.727 3.960 0.004 0.000 0.248 70 G C 0.054 174.971 174.900 0.028 0.000 0.991 70 G CA -0.065 45.043 45.100 0.015 0.000 0.689 70 G HN 0.533 nan 8.290 nan 0.000 0.522 71 L N -0.545 120.705 121.223 0.046 0.000 2.464 71 L HA 0.511 4.854 4.340 0.004 0.000 0.264 71 L C 1.910 178.822 176.870 0.069 0.000 1.199 71 L CA 0.122 55.008 54.840 0.076 0.000 0.818 71 L CB 0.837 42.986 42.059 0.151 0.000 1.102 71 L HN 0.192 nan 8.230 nan 0.000 0.473 72 A N 1.531 124.394 122.820 0.072 0.000 1.984 72 A HA 0.028 4.350 4.320 0.004 0.000 0.214 72 A C 0.626 178.257 177.584 0.078 0.000 1.173 72 A CA 0.242 52.313 52.037 0.057 0.000 0.673 72 A CB -0.504 18.520 19.000 0.040 0.000 0.830 72 A HN 0.861 nan 8.150 nan 0.000 0.453 73 N N -0.049 118.727 118.700 0.127 0.000 2.524 73 N HA 0.581 5.324 4.740 0.004 0.000 0.283 73 N C -0.594 175.065 175.510 0.248 0.000 1.142 73 N CA 0.323 53.486 53.050 0.188 0.000 0.984 73 N CB 1.172 39.782 38.487 0.204 0.000 1.155 73 N HN 0.301 nan 8.380 nan 0.000 0.467 74 A N 0.655 123.579 122.820 0.174 0.000 2.539 74 A HA 0.659 4.982 4.320 0.004 0.000 0.296 74 A C -2.774 174.819 177.584 0.015 0.000 1.073 74 A CA -1.399 50.648 52.037 0.018 0.000 0.700 74 A CB 1.209 20.201 19.000 -0.012 0.000 1.296 74 A HN 0.703 nan 8.150 nan 0.000 0.405 75 P HA 0.149 nan 4.420 nan 0.000 0.281 75 P C 0.693 177.983 177.300 -0.016 0.000 1.286 75 P CA 0.157 63.205 63.100 -0.087 0.000 0.772 75 P CB 0.744 32.296 31.700 -0.247 0.000 0.862 76 T N 0.351 114.928 114.554 0.038 0.000 3.570 76 T HA 0.041 4.393 4.350 0.004 0.000 0.258 76 T C 0.770 175.482 174.700 0.020 0.000 1.178 76 T CA -0.186 61.932 62.100 0.030 0.000 1.002 76 T CB -1.656 67.239 68.868 0.045 0.000 0.993 76 T HN 0.571 nan 8.240 nan 0.000 0.567 77 c N 0.000 118.605 118.600 0.009 0.000 0.000 77 c HA 0.000 4.573 4.570 0.004 0.000 0.000 77 c CA 0.000 56.335 56.329 0.010 0.000 0.000 77 c CB 0.000 42.525 42.510 0.024 0.000 0.000 77 c HN 0.000 nan 8.230 nan 0.000 0.000