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 3by4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 1 M C 0.000 176.229 176.300 -0.119 0.000 0.000 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.000 1 M CB 0.000 32.557 32.600 -0.072 0.000 0.000 2 Q N 1.716 121.416 119.800 -0.167 0.000 2.316 2 Q HA 0.823 5.163 4.340 -0.000 0.000 0.264 2 Q C -1.302 174.466 176.000 -0.386 0.000 0.987 2 Q CA -0.869 54.758 55.803 -0.292 0.000 0.852 2 Q CB 2.782 31.304 28.738 -0.360 0.000 1.287 2 Q HN 0.660 nan 8.270 nan 0.000 0.448 3 I N -1.711 118.616 120.570 -0.406 0.000 2.846 3 I HA 0.644 4.814 4.170 -0.000 0.000 0.307 3 I C -1.154 174.659 176.117 -0.506 0.000 1.053 3 I CA -1.036 60.035 61.300 -0.381 0.000 1.050 3 I CB 1.484 39.380 38.000 -0.174 0.000 1.239 3 I HN 0.304 nan 8.210 nan 0.000 0.439 4 F N 2.707 122.644 119.950 -0.021 0.000 2.507 4 F HA 0.718 5.245 4.527 -0.000 0.000 0.327 4 F C -0.162 175.607 175.800 -0.051 0.000 1.068 4 F CA -0.947 57.033 58.000 -0.033 0.000 0.965 4 F CB 2.109 41.089 39.000 -0.035 0.000 1.192 4 F HN 0.119 nan 8.300 nan 0.000 0.476 5 V N 2.487 122.483 119.914 0.138 0.000 2.443 5 V HA 0.334 4.454 4.120 -0.000 0.000 0.293 5 V C -0.435 175.667 176.094 0.013 0.000 1.021 5 V CA -1.128 61.194 62.300 0.038 0.000 0.848 5 V CB 1.506 33.344 31.823 0.025 0.000 0.998 5 V HN 0.663 nan 8.190 nan 0.000 0.424 6 K N 3.040 123.400 120.400 -0.067 0.000 2.159 6 K HA 0.655 4.975 4.320 -0.000 0.000 0.266 6 K C 0.196 176.800 176.600 0.007 0.000 0.975 6 K CA -0.278 55.977 56.287 -0.052 0.000 0.865 6 K CB 1.729 34.158 32.500 -0.119 0.000 1.087 6 K HN 0.860 nan 8.250 nan 0.000 0.446 7 T N 0.331 114.901 114.554 0.027 0.000 2.912 7 T HA 0.274 4.623 4.350 -0.000 0.000 0.280 7 T C 1.389 176.122 174.700 0.054 0.000 0.989 7 T CA -0.825 61.301 62.100 0.044 0.000 0.995 7 T CB 0.706 69.592 68.868 0.029 0.000 1.077 7 T HN 0.582 nan 8.240 nan 0.000 0.531 8 L N 0.801 122.054 121.223 0.049 0.000 2.465 8 L HA 0.054 4.394 4.340 -0.000 0.000 0.224 8 L C 2.552 179.438 176.870 0.027 0.000 1.145 8 L CA 1.087 55.952 54.840 0.041 0.000 0.834 8 L CB -0.571 41.506 42.059 0.031 0.000 0.944 8 L HN 0.968 nan 8.230 nan 0.000 0.451 9 T N -4.388 110.179 114.554 0.022 0.000 3.107 9 T HA 0.271 4.620 4.350 -0.000 0.000 0.249 9 T C 1.437 176.144 174.700 0.012 0.000 1.096 9 T CA 0.458 62.566 62.100 0.015 0.000 1.012 9 T CB 0.637 69.513 68.868 0.012 0.000 0.977 9 T HN 0.426 nan 8.240 nan 0.000 0.527 10 G N 1.240 110.049 108.800 0.016 0.000 2.213 10 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.236 10 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.236 10 G C 0.029 174.930 174.900 0.001 0.000 0.991 10 G CA 0.046 45.151 45.100 0.009 0.000 0.629 10 G HN 0.767 nan 8.290 nan 0.000 0.517 11 K N 1.207 121.610 120.400 0.005 0.000 2.295 11 K HA 0.513 4.833 4.320 -0.000 0.000 0.270 11 K C -0.239 176.363 176.600 0.003 0.000 1.011 11 K CA 0.495 56.784 56.287 0.003 0.000 0.953 11 K CB 0.333 32.839 32.500 0.009 0.000 0.956 11 K HN 0.108 nan 8.250 nan 0.000 0.477 12 T N 3.922 118.476 114.554 0.002 0.000 2.856 12 T HA 0.489 4.839 4.350 -0.000 0.000 0.283 12 T C -0.458 174.275 174.700 0.055 0.000 1.008 12 T CA -0.622 61.487 62.100 0.015 0.000 0.997 12 T CB 0.692 69.542 68.868 -0.029 0.000 0.992 12 T HN 0.419 nan 8.240 nan 0.000 0.454 13 I N 2.661 123.282 120.570 0.086 0.000 2.410 13 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 13 I C 0.214 176.405 176.117 0.124 0.000 1.009 13 I CA -0.775 60.575 61.300 0.084 0.000 1.111 13 I CB 1.852 39.880 38.000 0.046 0.000 1.262 13 I HN 0.543 nan 8.210 nan 0.000 0.443 14 T N 6.826 121.452 114.554 0.120 0.000 2.856 14 T HA 0.609 4.959 4.350 -0.000 0.000 0.292 14 T C -0.157 174.523 174.700 -0.034 0.000 0.980 14 T CA -0.434 61.704 62.100 0.063 0.000 1.091 14 T CB 0.902 69.823 68.868 0.089 0.000 0.936 14 T HN 0.293 nan 8.240 nan 0.000 0.503 15 L N 2.216 123.369 121.223 -0.117 0.000 2.386 15 L HA 0.541 4.881 4.340 -0.000 0.000 0.271 15 L C -0.148 176.646 176.870 -0.128 0.000 0.993 15 L CA -1.126 53.656 54.840 -0.097 0.000 0.819 15 L CB 2.214 44.225 42.059 -0.081 0.000 1.294 15 L HN 0.533 nan 8.230 nan 0.000 0.414 16 E N 2.907 123.054 120.200 -0.087 0.000 2.115 16 E HA 0.509 4.859 4.350 -0.000 0.000 0.282 16 E C -1.106 175.452 176.600 -0.070 0.000 0.987 16 E CA -0.451 55.899 56.400 -0.083 0.000 0.797 16 E CB 1.234 30.899 29.700 -0.059 0.000 1.086 16 E HN 0.357 nan 8.360 nan 0.000 0.397 17 V N 0.577 120.444 119.914 -0.078 0.000 3.130 17 V HA 0.666 4.785 4.120 -0.000 0.000 0.310 17 V C -0.519 175.540 176.094 -0.058 0.000 1.158 17 V CA -1.000 61.261 62.300 -0.064 0.000 1.029 17 V CB 2.018 33.798 31.823 -0.070 0.000 1.057 17 V HN 0.620 nan 8.190 nan 0.000 0.436 18 E N 2.080 122.252 120.200 -0.046 0.000 2.207 18 E HA 0.453 4.803 4.350 -0.000 0.000 0.270 18 E C -2.215 174.360 176.600 -0.042 0.000 0.927 18 E CA -2.027 54.348 56.400 -0.041 0.000 0.799 18 E CB 2.354 32.035 29.700 -0.032 0.000 1.172 18 E HN 0.544 nan 8.360 nan 0.000 0.404 19 P HA -0.201 nan 4.420 nan 0.000 0.222 19 P C 1.169 178.448 177.300 -0.035 0.000 1.142 19 P CA 1.145 64.220 63.100 -0.041 0.000 0.788 19 P CB 0.207 31.886 31.700 -0.035 0.000 0.767 20 S N -1.556 114.126 115.700 -0.030 0.000 2.562 20 S HA -0.025 4.445 4.470 -0.000 0.000 0.221 20 S C 0.596 175.182 174.600 -0.023 0.000 0.975 20 S CA -0.046 58.138 58.200 -0.026 0.000 0.918 20 S CB -0.872 62.315 63.200 -0.022 0.000 0.772 20 S HN -0.017 nan 8.310 nan 0.000 0.531 21 D N 2.886 123.271 120.400 -0.025 0.000 2.389 21 D HA 0.198 4.838 4.640 -0.000 0.000 0.247 21 D C 0.564 176.858 176.300 -0.010 0.000 1.128 21 D CA 0.425 54.414 54.000 -0.020 0.000 0.884 21 D CB 1.456 42.240 40.800 -0.026 0.000 1.194 21 D HN 0.473 nan 8.370 nan 0.000 0.441 22 T N -0.675 113.877 114.554 -0.003 0.000 2.882 22 T HA 0.170 4.520 4.350 -0.000 0.000 0.287 22 T C 1.768 176.480 174.700 0.019 0.000 1.014 22 T CA -0.874 61.233 62.100 0.011 0.000 1.049 22 T CB 0.764 69.638 68.868 0.010 0.000 1.001 22 T HN 0.107 nan 8.240 nan 0.000 0.525 23 I N 1.031 121.627 120.570 0.044 0.000 2.264 23 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 23 I C 2.454 178.584 176.117 0.021 0.000 1.111 23 I CA 1.488 62.812 61.300 0.040 0.000 1.382 23 I CB -1.490 36.551 38.000 0.069 0.000 1.060 23 I HN 0.824 nan 8.210 nan 0.000 0.418 24 E N 0.786 120.999 120.200 0.022 0.000 2.038 24 E HA -0.239 4.110 4.350 -0.000 0.000 0.195 24 E C 1.933 178.536 176.600 0.006 0.000 1.000 24 E CA 1.426 57.834 56.400 0.013 0.000 0.803 24 E CB -0.178 29.530 29.700 0.013 0.000 0.750 24 E HN 0.479 nan 8.360 nan 0.000 0.448 25 N N 0.483 119.185 118.700 0.003 0.000 2.094 25 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 25 N C 1.921 177.427 175.510 -0.007 0.000 1.023 25 N CA 1.082 54.130 53.050 -0.003 0.000 0.857 25 N CB -0.591 37.892 38.487 -0.007 0.000 1.013 25 N HN 0.017 nan 8.380 nan 0.000 0.426 26 V N 1.394 121.303 119.914 -0.007 0.000 2.343 26 V HA -0.207 3.912 4.120 -0.000 0.000 0.247 26 V C 2.116 178.205 176.094 -0.008 0.000 1.051 26 V CA 1.539 63.831 62.300 -0.013 0.000 1.036 26 V CB -0.401 31.411 31.823 -0.017 0.000 0.654 26 V HN 0.338 nan 8.190 nan 0.000 0.451 27 K N 0.272 120.671 120.400 -0.001 0.000 2.147 27 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 27 K C 2.235 178.836 176.600 0.001 0.000 1.049 27 K CA 1.347 57.636 56.287 0.002 0.000 0.936 27 K CB -0.357 32.147 32.500 0.006 0.000 0.722 27 K HN 0.492 nan 8.250 nan 0.000 0.446 28 A N 1.717 124.537 122.820 -0.001 0.000 1.969 28 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 28 A C 1.776 179.358 177.584 -0.004 0.000 1.169 28 A CA 1.289 53.325 52.037 -0.001 0.000 0.635 28 A CB -0.140 18.859 19.000 -0.002 0.000 0.810 28 A HN 0.181 nan 8.150 nan 0.000 0.445 29 K N -0.417 119.979 120.400 -0.007 0.000 2.103 29 K HA 0.104 4.424 4.320 -0.000 0.000 0.204 29 K C 1.653 178.249 176.600 -0.006 0.000 1.052 29 K CA 1.149 57.430 56.287 -0.010 0.000 0.945 29 K CB -0.240 32.250 32.500 -0.017 0.000 0.722 29 K HN 0.486 nan 8.250 nan 0.000 0.443 30 I N 1.409 121.977 120.570 -0.004 0.000 2.315 30 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 30 I C 2.777 178.896 176.117 0.003 0.000 1.117 30 I CA 1.161 62.461 61.300 0.001 0.000 1.404 30 I CB -0.182 37.820 38.000 0.003 0.000 1.071 30 I HN 0.278 nan 8.210 nan 0.000 0.419 31 Q N 0.935 120.736 119.800 0.002 0.000 2.167 31 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 31 Q C 1.545 177.546 176.000 0.002 0.000 0.970 31 Q CA 1.711 57.515 55.803 0.003 0.000 0.855 31 Q CB 0.111 28.850 28.738 0.002 0.000 0.911 31 Q HN 0.446 nan 8.270 nan 0.000 0.438 32 D N 0.575 120.974 120.400 -0.000 0.000 2.097 32 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 32 D C 1.628 177.928 176.300 0.001 0.000 0.984 32 D CA 1.264 55.263 54.000 -0.001 0.000 0.826 32 D CB -0.025 40.773 40.800 -0.003 0.000 0.973 32 D HN 0.251 nan 8.370 nan 0.000 0.460 33 K N -0.098 120.303 120.400 0.001 0.000 2.155 33 K HA -0.031 4.288 4.320 -0.000 0.000 0.203 33 K C 1.301 177.904 176.600 0.006 0.000 1.052 33 K CA 0.820 57.109 56.287 0.003 0.000 0.948 33 K CB 0.341 32.844 32.500 0.004 0.000 0.728 33 K HN 0.026 nan 8.250 nan 0.000 0.448 34 E N -1.541 118.663 120.200 0.006 0.000 2.541 34 E HA 0.101 4.451 4.350 -0.000 0.000 0.219 34 E C 0.920 177.523 176.600 0.006 0.000 0.922 34 E CA 0.559 56.963 56.400 0.007 0.000 1.095 34 E CB 1.342 31.048 29.700 0.009 0.000 1.112 34 E HN 0.340 nan 8.360 nan 0.000 0.516 35 G N 2.192 110.996 108.800 0.005 0.000 2.162 35 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 35 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 35 G C 0.378 175.281 174.900 0.005 0.000 0.976 35 G CA 0.399 45.501 45.100 0.005 0.000 0.655 35 G HN 0.276 nan 8.290 nan 0.000 0.533 36 I N 2.114 122.688 120.570 0.006 0.000 2.452 36 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 36 I C -1.809 174.312 176.117 0.006 0.000 1.079 36 I CA -2.003 59.301 61.300 0.007 0.000 1.387 36 I CB 0.812 38.817 38.000 0.009 0.000 1.404 36 I HN -0.118 nan 8.210 nan 0.000 0.522 37 P HA 0.105 nan 4.420 nan 0.000 0.268 37 P C -2.062 175.242 177.300 0.007 0.000 1.204 37 P CA -1.190 61.914 63.100 0.006 0.000 0.768 37 P CB 0.183 31.886 31.700 0.006 0.000 0.842 38 P HA -0.217 nan 4.420 nan 0.000 0.216 38 P C 0.958 178.263 177.300 0.009 0.000 1.150 38 P CA 1.575 64.680 63.100 0.008 0.000 0.843 38 P CB -0.224 31.480 31.700 0.007 0.000 0.787 39 D N -1.314 119.091 120.400 0.008 0.000 2.350 39 D HA -0.167 4.473 4.640 -0.000 0.000 0.216 39 D C 1.420 177.725 176.300 0.009 0.000 0.968 39 D CA 1.096 55.101 54.000 0.009 0.000 0.894 39 D CB -0.863 39.942 40.800 0.008 0.000 0.909 39 D HN 0.166 nan 8.370 nan 0.000 0.520 40 Q N -0.324 119.481 119.800 0.009 0.000 2.319 40 Q HA 0.154 4.494 4.340 -0.000 0.000 0.202 40 Q C 0.104 176.110 176.000 0.011 0.000 0.896 40 Q CA 0.140 55.949 55.803 0.009 0.000 0.942 40 Q CB 0.614 29.357 28.738 0.008 0.000 1.083 40 Q HN 0.547 nan 8.270 nan 0.000 0.510 41 Q N 0.873 120.679 119.800 0.011 0.000 2.257 41 Q HA 0.421 4.761 4.340 -0.000 0.000 0.255 41 Q C -0.518 175.490 176.000 0.014 0.000 0.920 41 Q CA -0.117 55.694 55.803 0.013 0.000 0.927 41 Q CB 1.460 30.206 28.738 0.012 0.000 1.229 41 Q HN -0.057 nan 8.270 nan 0.000 0.433 42 R N 2.360 122.870 120.500 0.017 0.000 2.437 42 R HA 0.522 4.862 4.340 -0.000 0.000 0.310 42 R C -0.922 175.391 176.300 0.022 0.000 0.955 42 R CA -0.548 55.561 56.100 0.016 0.000 0.851 42 R CB 1.327 31.636 30.300 0.014 0.000 1.161 42 R HN 0.435 nan 8.270 nan 0.000 0.446 43 L N 4.348 125.579 121.223 0.014 0.000 2.329 43 L HA 0.576 4.916 4.340 -0.000 0.000 0.279 43 L C -0.687 176.192 176.870 0.014 0.000 1.014 43 L CA -0.923 53.929 54.840 0.020 0.000 0.814 43 L CB 1.590 43.651 42.059 0.002 0.000 1.257 43 L HN 0.441 nan 8.230 nan 0.000 0.424 44 I N 2.961 123.572 120.570 0.068 0.000 2.545 44 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 44 I C -1.002 175.227 176.117 0.187 0.000 1.040 44 I CA -0.194 61.148 61.300 0.071 0.000 1.068 44 I CB 2.061 40.088 38.000 0.046 0.000 1.251 44 I HN 0.283 nan 8.210 nan 0.000 0.424 45 F N 5.668 125.584 119.950 -0.057 0.000 2.574 45 F HA 0.665 5.192 4.527 -0.000 0.000 0.313 45 F C 0.598 176.388 175.800 -0.016 0.000 1.130 45 F CA -0.481 57.511 58.000 -0.014 0.000 0.936 45 F CB 1.925 40.875 39.000 -0.084 0.000 1.219 45 F HN 0.686 nan 8.300 nan 0.000 0.445 46 A N 3.573 125.936 122.820 -0.763 0.000 2.799 46 A HA 0.108 4.427 4.320 -0.000 0.000 0.287 46 A C 1.605 179.054 177.584 -0.225 0.000 1.484 46 A CA 1.626 53.322 52.037 -0.568 0.000 0.813 46 A CB -2.274 16.341 19.000 -0.643 0.000 1.009 46 A HN 2.761 nan 8.150 nan 0.000 0.545 47 G N -2.282 106.418 108.800 -0.167 0.000 2.148 47 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 47 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 47 G C -0.060 174.806 174.900 -0.055 0.000 0.981 47 G CA 1.010 46.047 45.100 -0.104 0.000 0.670 47 G HN 1.283 nan 8.290 nan 0.000 0.528 48 K N -0.202 120.174 120.400 -0.039 0.000 2.316 48 K HA 0.548 4.868 4.320 -0.000 0.000 0.251 48 K C -0.254 176.318 176.600 -0.047 0.000 0.934 48 K CA -0.920 55.359 56.287 -0.014 0.000 0.802 48 K CB 1.674 34.197 32.500 0.037 0.000 1.171 48 K HN 0.115 nan 8.250 nan 0.000 0.426 49 Q N 1.783 121.565 119.800 -0.031 0.000 2.304 49 Q HA 0.251 4.590 4.340 -0.000 0.000 0.260 49 Q C -0.632 175.312 176.000 -0.092 0.000 0.965 49 Q CA 0.060 55.837 55.803 -0.042 0.000 0.898 49 Q CB 0.656 29.390 28.738 -0.007 0.000 1.196 49 Q HN 0.356 nan 8.270 nan 0.000 0.402 50 L N 2.573 123.707 121.223 -0.147 0.000 2.326 50 L HA 0.361 4.701 4.340 -0.000 0.000 0.278 50 L C 0.120 176.999 176.870 0.015 0.000 1.092 50 L CA -0.359 54.348 54.840 -0.221 0.000 0.810 50 L CB 0.918 42.797 42.059 -0.300 0.000 1.153 50 L HN 0.547 nan 8.230 nan 0.000 0.439 51 E N 1.355 121.655 120.200 0.165 0.000 2.204 51 E HA 0.101 4.451 4.350 -0.000 0.000 0.276 51 E C -0.218 176.452 176.600 0.118 0.000 0.974 51 E CA -0.785 55.696 56.400 0.135 0.000 0.815 51 E CB 1.733 31.521 29.700 0.148 0.000 1.119 51 E HN 0.483 nan 8.360 nan 0.000 0.393 52 D N 2.530 122.972 120.400 0.070 0.000 2.149 52 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 52 D C 1.716 178.046 176.300 0.049 0.000 1.001 52 D CA 1.531 55.561 54.000 0.051 0.000 0.849 52 D CB -0.135 40.685 40.800 0.033 0.000 0.939 52 D HN 0.715 nan 8.370 nan 0.000 0.449 53 G N -0.268 108.560 108.800 0.047 0.000 2.712 53 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.212 53 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.212 53 G C 0.870 175.783 174.900 0.021 0.000 1.142 53 G CA -0.137 44.979 45.100 0.028 0.000 0.789 53 G HN 0.162 nan 8.290 nan 0.000 0.535 54 R N -0.091 120.435 120.500 0.043 0.000 2.553 54 R HA 0.542 4.882 4.340 -0.000 0.000 0.263 54 R C 0.368 176.682 176.300 0.023 0.000 1.066 54 R CA -0.181 55.919 56.100 0.000 0.000 1.135 54 R CB 0.761 31.022 30.300 -0.065 0.000 1.148 54 R HN 0.175 nan 8.270 nan 0.000 0.558 55 T N -2.115 112.421 114.554 -0.030 0.000 2.936 55 T HA 0.289 4.639 4.350 -0.000 0.000 0.282 55 T C 1.392 176.104 174.700 0.020 0.000 1.003 55 T CA -0.916 61.179 62.100 -0.008 0.000 1.005 55 T CB 0.770 69.617 68.868 -0.035 0.000 1.097 55 T HN 0.385 nan 8.240 nan 0.000 0.532 56 L N 0.890 122.121 121.223 0.014 0.000 2.042 56 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 56 L C 3.118 179.969 176.870 -0.032 0.000 1.076 56 L CA 1.634 56.472 54.840 -0.003 0.000 0.749 56 L CB -0.743 41.279 42.059 -0.061 0.000 0.893 56 L HN 0.918 nan 8.230 nan 0.000 0.432 57 S N -0.251 115.420 115.700 -0.047 0.000 2.400 57 S HA -0.224 4.245 4.470 -0.000 0.000 0.232 57 S C 1.574 176.128 174.600 -0.075 0.000 1.025 57 S CA 1.692 59.860 58.200 -0.054 0.000 0.993 57 S CB -0.266 62.905 63.200 -0.048 0.000 0.808 57 S HN 0.409 nan 8.310 nan 0.000 0.478 58 D N -0.300 120.020 120.400 -0.134 0.000 2.219 58 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 58 D C 0.715 176.828 176.300 -0.312 0.000 0.970 58 D CA 1.022 54.865 54.000 -0.262 0.000 0.851 58 D CB -0.199 40.355 40.800 -0.409 0.000 0.943 58 D HN 0.585 nan 8.370 nan 0.000 0.488 59 Y N -0.204 120.072 120.300 -0.041 0.000 2.485 59 Y HA 0.121 4.670 4.550 -0.000 0.000 0.260 59 Y C 0.649 176.542 175.900 -0.012 0.000 1.173 59 Y CA -0.355 57.739 58.100 -0.010 0.000 1.252 59 Y CB -0.053 38.375 38.460 -0.052 0.000 1.123 59 Y HN -0.170 nan 8.280 nan 0.000 0.524 60 N N 0.339 119.077 118.700 0.063 0.000 2.776 60 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 60 N C -1.150 174.333 175.510 -0.044 0.000 1.111 60 N CA 0.231 53.315 53.050 0.057 0.000 0.711 60 N CB -1.343 37.242 38.487 0.163 0.000 1.065 60 N HN 0.076 nan 8.380 nan 0.000 0.556 61 I N 1.105 121.543 120.570 -0.220 0.000 2.436 61 I HA 0.154 4.324 4.170 -0.000 0.000 0.289 61 I C 1.154 177.188 176.117 -0.138 0.000 1.083 61 I CA 0.596 61.684 61.300 -0.353 0.000 1.372 61 I CB 0.359 38.120 38.000 -0.398 0.000 1.408 61 I HN 0.344 nan 8.210 nan 0.000 0.516 62 Q N 3.211 122.970 119.800 -0.069 0.000 3.348 62 Q HA 0.355 4.695 4.340 -0.000 0.000 0.330 62 Q C -0.426 175.563 176.000 -0.018 0.000 0.928 62 Q CA -1.152 54.636 55.803 -0.026 0.000 0.823 62 Q CB 1.121 29.867 28.738 0.014 0.000 1.774 62 Q HN 0.308 nan 8.270 nan 0.000 0.433 63 K N 1.737 122.137 120.400 -0.001 0.000 2.491 63 K HA -0.113 4.207 4.320 -0.000 0.000 0.279 63 K C -0.597 176.022 176.600 0.031 0.000 1.026 63 K CA 1.028 57.314 56.287 -0.002 0.000 1.070 63 K CB -0.153 32.355 32.500 0.013 0.000 0.887 63 K HN 0.510 nan 8.250 nan 0.000 0.481 64 E N 1.120 121.317 120.200 -0.005 0.000 2.805 64 E HA -0.277 4.073 4.350 -0.000 0.000 0.266 64 E C -0.772 175.953 176.600 0.208 0.000 1.092 64 E CA 0.758 57.223 56.400 0.108 0.000 0.781 64 E CB -1.177 28.678 29.700 0.258 0.000 1.379 64 E HN 0.594 nan 8.360 nan 0.000 0.433 65 S N 0.451 116.223 115.700 0.120 0.000 2.568 65 S HA 0.141 4.611 4.470 -0.000 0.000 0.282 65 S C 0.308 175.050 174.600 0.235 0.000 1.338 65 S CA 0.155 58.478 58.200 0.205 0.000 1.045 65 S CB 1.140 64.422 63.200 0.137 0.000 0.873 65 S HN 0.140 nan 8.310 nan 0.000 0.516 66 T N 4.121 118.845 114.554 0.283 0.000 2.770 66 T HA 0.478 4.828 4.350 -0.000 0.000 0.283 66 T C -0.615 174.176 174.700 0.152 0.000 0.988 66 T CA -0.550 61.657 62.100 0.178 0.000 0.957 66 T CB 0.510 69.414 68.868 0.060 0.000 0.930 66 T HN 0.156 nan 8.240 nan 0.000 0.443 67 L N 3.158 124.421 121.223 0.067 0.000 2.352 67 L HA 0.510 4.850 4.340 -0.000 0.000 0.269 67 L C -0.081 176.706 176.870 -0.138 0.000 1.034 67 L CA -0.588 54.305 54.840 0.088 0.000 0.806 67 L CB 0.807 42.911 42.059 0.074 0.000 1.244 67 L HN 0.643 nan 8.230 nan 0.000 0.447 68 H N 1.408 120.526 119.070 0.080 0.000 2.481 68 H HA 0.578 5.134 4.556 -0.000 0.000 0.333 68 H C -0.863 174.484 175.328 0.031 0.000 1.066 68 H CA -0.588 55.487 56.048 0.045 0.000 1.209 68 H CB 1.555 31.331 29.762 0.023 0.000 1.445 68 H HN 0.334 nan 8.280 nan 0.000 0.488 69 L N 4.509 125.797 121.223 0.108 0.000 2.282 69 L HA 0.537 4.876 4.340 -0.000 0.000 0.288 69 L C -1.229 175.680 176.870 0.066 0.000 1.033 69 L CA -0.469 54.412 54.840 0.068 0.000 0.807 69 L CB 0.858 42.941 42.059 0.041 0.000 1.209 69 L HN 0.454 nan 8.230 nan 0.000 0.423 70 V N 6.158 126.102 119.914 0.050 0.000 2.588 70 V HA 0.469 4.589 4.120 -0.000 0.000 0.304 70 V C 0.098 176.207 176.094 0.024 0.000 1.042 70 V CA -0.699 61.623 62.300 0.036 0.000 0.877 70 V CB 1.733 33.573 31.823 0.029 0.000 0.996 70 V HN 0.664 nan 8.190 nan 0.000 0.425 71 L N 3.778 125.012 121.223 0.020 0.000 2.416 71 L HA 0.586 4.926 4.340 -0.000 0.000 0.262 71 L C 1.196 178.073 176.870 0.012 0.000 1.093 71 L CA -0.630 54.219 54.840 0.015 0.000 0.801 71 L CB 1.421 43.488 42.059 0.014 0.000 1.191 71 L HN 0.661 nan 8.230 nan 0.000 0.459 72 R N 0.728 121.234 120.500 0.010 0.000 1.950 72 R HA 0.296 4.636 4.340 -0.000 0.000 0.197 72 R C 0.322 176.626 176.300 0.007 0.000 1.471 72 R CA -0.107 55.997 56.100 0.008 0.000 1.156 72 R CB -0.263 30.041 30.300 0.008 0.000 0.905 72 R HN 0.453 nan 8.270 nan 0.000 0.489 73 L N 1.809 123.036 121.223 0.007 0.000 3.717 73 L HA -0.251 4.088 4.340 -0.000 0.000 0.414 73 L C -0.560 176.313 176.870 0.005 0.000 1.228 73 L CA 0.131 54.974 54.840 0.006 0.000 0.918 73 L CB -1.411 40.652 42.059 0.006 0.000 1.865 73 L HN 0.328 nan 8.230 nan 0.000 0.922 74 R N 0.448 120.950 120.500 0.005 0.000 2.340 74 R HA 0.576 4.916 4.340 -0.000 0.000 0.300 74 R C 0.697 177.000 176.300 0.004 0.000 1.069 74 R CA 0.598 56.700 56.100 0.004 0.000 0.984 74 R CB 1.255 31.557 30.300 0.004 0.000 1.003 74 R HN 0.256 nan 8.270 nan 0.000 0.459 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925