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 3phw_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 0.000 176.228 176.300 -0.120 0.000 0.000 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.000 1 M CB 0.000 32.558 32.600 -0.070 0.000 0.000 2 Q N 2.497 122.202 119.800 -0.158 0.000 2.257 2 Q HA 0.825 5.168 4.340 0.005 0.000 0.255 2 Q C -1.263 174.507 176.000 -0.384 0.000 0.920 2 Q CA -0.758 54.881 55.803 -0.273 0.000 0.927 2 Q CB 1.571 30.131 28.738 -0.295 0.000 1.229 2 Q HN 0.674 nan 8.270 nan 0.000 0.433 3 I N -1.054 119.243 120.570 -0.455 0.000 3.108 3 I HA 0.656 4.829 4.170 0.005 0.000 0.312 3 I C -1.317 174.396 176.117 -0.673 0.000 1.095 3 I CA -1.217 59.794 61.300 -0.482 0.000 1.000 3 I CB 1.776 39.640 38.000 -0.227 0.000 1.229 3 I HN 0.404 nan 8.210 nan 0.000 0.454 4 F N 1.616 121.544 119.950 -0.037 0.000 2.538 4 F HA 0.761 5.289 4.527 0.003 0.000 0.325 4 F C -0.382 175.382 175.800 -0.059 0.000 1.066 4 F CA -1.038 56.937 58.000 -0.042 0.000 0.946 4 F CB 2.199 41.177 39.000 -0.037 0.000 1.199 4 F HN 0.103 nan 8.300 nan 0.000 0.473 5 V N 1.928 121.910 119.914 0.114 0.000 2.525 5 V HA 0.333 4.455 4.120 0.005 0.000 0.299 5 V C -0.592 175.488 176.094 -0.024 0.000 1.034 5 V CA -1.210 61.099 62.300 0.016 0.000 0.863 5 V CB 1.788 33.612 31.823 0.002 0.000 0.999 5 V HN 0.658 nan 8.190 nan 0.000 0.423 6 K N 3.544 123.864 120.400 -0.133 0.000 2.267 6 K HA 0.449 4.772 4.320 0.005 0.000 0.282 6 K C 0.573 177.140 176.600 -0.055 0.000 1.078 6 K CA -0.279 55.926 56.287 -0.136 0.000 0.903 6 K CB 0.912 33.236 32.500 -0.293 0.000 1.111 6 K HN 0.937 nan 8.250 nan 0.000 0.475 7 T N 1.087 115.633 114.554 -0.014 0.000 2.726 7 T HA 0.002 4.355 4.350 0.005 0.000 0.294 7 T C 1.249 175.963 174.700 0.024 0.000 1.013 7 T CA -0.705 61.400 62.100 0.008 0.000 0.996 7 T CB 0.611 69.483 68.868 0.008 0.000 1.016 7 T HN 0.534 nan 8.240 nan 0.000 0.529 8 L N 1.277 122.517 121.223 0.027 0.000 2.083 8 L HA 0.015 4.358 4.340 0.005 0.000 0.209 8 L C 2.679 179.565 176.870 0.026 0.000 1.083 8 L CA 2.604 57.463 54.840 0.032 0.000 0.752 8 L CB -1.358 40.716 42.059 0.025 0.000 0.899 8 L HN 1.041 nan 8.230 nan 0.000 0.433 9 T N -3.326 111.239 114.554 0.018 0.000 3.163 9 T HA 0.228 4.581 4.350 0.005 0.000 0.260 9 T C 1.453 176.161 174.700 0.014 0.000 1.156 9 T CA 0.504 62.613 62.100 0.014 0.000 1.072 9 T CB -0.566 68.308 68.868 0.010 0.000 0.937 9 T HN 0.702 nan 8.240 nan 0.000 0.528 10 G N 1.011 109.821 108.800 0.017 0.000 2.175 10 G HA2 -0.248 3.715 3.960 0.005 0.000 0.244 10 G HA3 -0.248 3.715 3.960 0.005 0.000 0.244 10 G C -0.044 174.858 174.900 0.003 0.000 0.982 10 G CA 0.061 45.170 45.100 0.015 0.000 0.641 10 G HN 0.784 nan 8.290 nan 0.000 0.527 11 K N 1.322 121.723 120.400 0.002 0.000 2.297 11 K HA 0.461 4.784 4.320 0.005 0.000 0.286 11 K C -0.437 176.160 176.600 -0.004 0.000 1.053 11 K CA -0.007 56.280 56.287 -0.000 0.000 0.940 11 K CB 0.322 32.825 32.500 0.005 0.000 1.019 11 K HN 0.035 nan 8.250 nan 0.000 0.475 12 T N 6.269 120.819 114.554 -0.006 0.000 2.738 12 T HA 0.289 4.642 4.350 0.005 0.000 0.298 12 T C 0.111 174.840 174.700 0.049 0.000 0.962 12 T CA -0.549 61.551 62.100 0.001 0.000 0.972 12 T CB -0.173 68.671 68.868 -0.041 0.000 0.928 12 T HN 0.579 nan 8.240 nan 0.000 0.474 13 I N 1.013 121.629 120.570 0.076 0.000 2.863 13 I HA 0.821 4.994 4.170 0.005 0.000 0.311 13 I C 0.288 176.496 176.117 0.152 0.000 1.026 13 I CA -1.000 60.354 61.300 0.090 0.000 1.077 13 I CB 2.147 40.171 38.000 0.041 0.000 1.262 13 I HN 0.472 nan 8.210 nan 0.000 0.461 14 T N 2.213 116.829 114.554 0.103 0.000 2.929 14 T HA 0.743 5.096 4.350 0.005 0.000 0.284 14 T C -0.709 173.948 174.700 -0.071 0.000 1.014 14 T CA -0.643 61.454 62.100 -0.004 0.000 1.051 14 T CB 1.741 70.607 68.868 -0.003 0.000 1.028 14 T HN 0.528 nan 8.240 nan 0.000 0.485 15 L N 1.174 122.303 121.223 -0.156 0.000 2.445 15 L HA 0.601 4.944 4.340 0.005 0.000 0.262 15 L C -0.851 175.934 176.870 -0.143 0.000 0.974 15 L CA -0.651 54.119 54.840 -0.116 0.000 0.822 15 L CB 2.336 44.337 42.059 -0.096 0.000 1.339 15 L HN 0.875 nan 8.230 nan 0.000 0.409 16 E N 2.348 122.488 120.200 -0.099 0.000 2.115 16 E HA 0.616 4.969 4.350 0.005 0.000 0.282 16 E C -1.110 175.443 176.600 -0.078 0.000 0.987 16 E CA -0.303 56.041 56.400 -0.093 0.000 0.797 16 E CB 0.921 30.581 29.700 -0.068 0.000 1.086 16 E HN 0.398 nan 8.360 nan 0.000 0.397 17 V N 0.836 120.698 119.914 -0.086 0.000 3.141 17 V HA 0.698 4.821 4.120 0.005 0.000 0.312 17 V C -0.528 175.530 176.094 -0.061 0.000 1.157 17 V CA -0.989 61.270 62.300 -0.069 0.000 1.041 17 V CB 2.139 33.915 31.823 -0.077 0.000 1.071 17 V HN 0.471 nan 8.190 nan 0.000 0.441 18 E N 1.040 121.211 120.200 -0.047 0.000 2.235 18 E HA 0.479 4.832 4.350 0.005 0.000 0.265 18 E C -2.263 174.314 176.600 -0.038 0.000 0.940 18 E CA -2.166 54.210 56.400 -0.040 0.000 0.819 18 E CB 1.980 31.663 29.700 -0.030 0.000 1.206 18 E HN 0.486 nan 8.360 nan 0.000 0.409 19 P HA -0.132 nan 4.420 nan 0.000 0.219 19 P C 1.029 178.317 177.300 -0.020 0.000 1.146 19 P CA 1.339 64.421 63.100 -0.030 0.000 0.808 19 P CB 0.240 31.925 31.700 -0.026 0.000 0.779 20 S N -2.821 112.868 115.700 -0.018 0.000 2.593 20 S HA 0.037 4.510 4.470 0.005 0.000 0.217 20 S C 0.692 175.286 174.600 -0.009 0.000 0.966 20 S CA -0.193 58.000 58.200 -0.013 0.000 0.914 20 S CB -0.815 62.377 63.200 -0.013 0.000 0.776 20 S HN 0.008 nan 8.310 nan 0.000 0.523 21 D N 3.920 124.313 120.400 -0.013 0.000 2.455 21 D HA 0.158 4.801 4.640 0.005 0.000 0.241 21 D C 0.741 177.043 176.300 0.003 0.000 1.138 21 D CA 0.651 54.645 54.000 -0.010 0.000 0.877 21 D CB 1.237 42.024 40.800 -0.021 0.000 1.187 21 D HN 0.503 nan 8.370 nan 0.000 0.451 22 T N -0.459 114.099 114.554 0.007 0.000 2.849 22 T HA 0.174 4.527 4.350 0.005 0.000 0.284 22 T C 1.855 176.568 174.700 0.023 0.000 1.004 22 T CA -0.909 61.205 62.100 0.022 0.000 1.021 22 T CB 0.787 69.667 68.868 0.019 0.000 1.013 22 T HN 0.130 nan 8.240 nan 0.000 0.527 23 I N 0.900 121.495 120.570 0.040 0.000 2.286 23 I HA -0.121 4.052 4.170 0.005 0.000 0.248 23 I C 2.406 178.530 176.117 0.011 0.000 1.115 23 I CA 1.429 62.744 61.300 0.026 0.000 1.392 23 I CB -1.621 36.402 38.000 0.038 0.000 1.065 23 I HN 0.793 nan 8.210 nan 0.000 0.418 24 E N 0.845 121.054 120.200 0.015 0.000 2.106 24 E HA -0.186 4.167 4.350 0.005 0.000 0.192 24 E C 1.845 178.446 176.600 0.002 0.000 0.984 24 E CA 0.954 57.359 56.400 0.009 0.000 0.806 24 E CB -0.203 29.503 29.700 0.011 0.000 0.750 24 E HN 0.500 nan 8.360 nan 0.000 0.458 25 N N 0.666 119.366 118.700 0.001 0.000 2.166 25 N HA -0.121 4.622 4.740 0.005 0.000 0.186 25 N C 1.916 177.419 175.510 -0.012 0.000 1.019 25 N CA 0.902 53.949 53.050 -0.006 0.000 0.856 25 N CB -0.288 38.195 38.487 -0.007 0.000 0.993 25 N HN 0.038 nan 8.380 nan 0.000 0.426 26 V N 1.563 121.469 119.914 -0.013 0.000 2.453 26 V HA -0.147 3.976 4.120 0.005 0.000 0.247 26 V C 2.164 178.248 176.094 -0.017 0.000 1.048 26 V CA 1.330 63.617 62.300 -0.021 0.000 1.049 26 V CB -0.332 31.474 31.823 -0.028 0.000 0.672 26 V HN 0.283 nan 8.190 nan 0.000 0.457 27 K N 0.506 120.900 120.400 -0.010 0.000 2.057 27 K HA -0.145 4.178 4.320 0.005 0.000 0.207 27 K C 2.307 178.903 176.600 -0.006 0.000 1.049 27 K CA 1.521 57.805 56.287 -0.006 0.000 0.931 27 K CB -0.431 32.068 32.500 -0.001 0.000 0.714 27 K HN 0.466 nan 8.250 nan 0.000 0.440 28 A N 1.775 124.591 122.820 -0.006 0.000 1.972 28 A HA -0.196 4.127 4.320 0.005 0.000 0.219 28 A C 1.858 179.437 177.584 -0.009 0.000 1.169 28 A CA 1.529 53.562 52.037 -0.006 0.000 0.635 28 A CB -0.247 18.750 19.000 -0.006 0.000 0.810 28 A HN 0.210 nan 8.150 nan 0.000 0.446 29 K N -0.552 119.840 120.400 -0.013 0.000 2.155 29 K HA 0.092 4.415 4.320 0.005 0.000 0.203 29 K C 1.669 178.260 176.600 -0.015 0.000 1.052 29 K CA 1.150 57.426 56.287 -0.017 0.000 0.948 29 K CB -0.237 32.248 32.500 -0.025 0.000 0.728 29 K HN 0.521 nan 8.250 nan 0.000 0.448 30 I N 1.129 121.691 120.570 -0.013 0.000 2.315 30 I HA -0.283 3.890 4.170 0.005 0.000 0.248 30 I C 2.751 178.864 176.117 -0.005 0.000 1.117 30 I CA 1.156 62.450 61.300 -0.009 0.000 1.404 30 I CB -0.184 37.812 38.000 -0.007 0.000 1.071 30 I HN 0.285 nan 8.210 nan 0.000 0.419 31 Q N 0.973 120.770 119.800 -0.005 0.000 2.020 31 Q HA -0.247 4.096 4.340 0.005 0.000 0.202 31 Q C 1.749 177.747 176.000 -0.004 0.000 0.982 31 Q CA 1.878 57.679 55.803 -0.003 0.000 0.838 31 Q CB 0.036 28.772 28.738 -0.002 0.000 0.899 31 Q HN 0.426 nan 8.270 nan 0.000 0.423 32 D N 0.287 120.683 120.400 -0.006 0.000 2.158 32 D HA -0.195 4.448 4.640 0.005 0.000 0.197 32 D C 1.655 177.951 176.300 -0.005 0.000 0.995 32 D CA 1.460 55.456 54.000 -0.006 0.000 0.846 32 D CB -0.035 40.760 40.800 -0.008 0.000 0.941 32 D HN 0.254 nan 8.370 nan 0.000 0.456 33 K N -0.196 120.201 120.400 -0.006 0.000 2.242 33 K HA -0.009 4.314 4.320 0.005 0.000 0.200 33 K C 1.254 177.854 176.600 -0.001 0.000 1.050 33 K CA 0.652 56.936 56.287 -0.004 0.000 0.981 33 K CB 0.598 33.094 32.500 -0.007 0.000 0.795 33 K HN -0.173 nan 8.250 nan 0.000 0.477 34 E N -1.155 119.045 120.200 -0.001 0.000 2.572 34 E HA 0.147 4.500 4.350 0.005 0.000 0.220 34 E C 0.623 177.224 176.600 0.002 0.000 0.945 34 E CA 0.620 57.021 56.400 0.002 0.000 1.070 34 E CB 1.549 31.251 29.700 0.003 0.000 1.090 34 E HN 0.450 nan 8.360 nan 0.000 0.506 35 G N 2.041 110.841 108.800 0.001 0.000 2.179 35 G HA2 -0.293 3.670 3.960 0.005 0.000 0.260 35 G HA3 -0.293 3.670 3.960 0.005 0.000 0.260 35 G C 0.393 175.294 174.900 0.002 0.000 0.977 35 G CA 0.314 45.415 45.100 0.001 0.000 0.641 35 G HN 0.266 nan 8.290 nan 0.000 0.533 36 I N 2.474 123.045 120.570 0.002 0.000 2.421 36 I HA 0.255 4.428 4.170 0.005 0.000 0.291 36 I C -1.846 174.272 176.117 0.002 0.000 1.089 36 I CA -2.007 59.294 61.300 0.003 0.000 1.354 36 I CB 0.804 38.807 38.000 0.004 0.000 1.413 36 I HN -0.124 nan 8.210 nan 0.000 0.513 37 P HA 0.078 nan 4.420 nan 0.000 0.268 37 P C -2.057 175.245 177.300 0.003 0.000 1.204 37 P CA -1.105 61.997 63.100 0.003 0.000 0.768 37 P CB 0.148 31.849 31.700 0.003 0.000 0.842 38 P HA -0.151 nan 4.420 nan 0.000 0.222 38 P C 0.715 178.018 177.300 0.005 0.000 1.147 38 P CA 1.358 64.460 63.100 0.003 0.000 0.790 38 P CB -0.131 31.571 31.700 0.002 0.000 0.780 39 D N -1.157 119.246 120.400 0.005 0.000 2.355 39 D HA -0.101 4.542 4.640 0.005 0.000 0.218 39 D C 1.657 177.961 176.300 0.006 0.000 1.004 39 D CA 0.456 54.460 54.000 0.006 0.000 0.880 39 D CB -0.446 40.357 40.800 0.005 0.000 0.911 39 D HN 0.251 nan 8.370 nan 0.000 0.528 40 Q N -0.189 119.615 119.800 0.006 0.000 2.352 40 Q HA 0.061 4.404 4.340 0.005 0.000 0.212 40 Q C 0.134 176.139 176.000 0.008 0.000 0.888 40 Q CA -0.084 55.724 55.803 0.007 0.000 0.934 40 Q CB 0.462 29.204 28.738 0.007 0.000 1.093 40 Q HN 0.268 nan 8.270 nan 0.000 0.523 41 Q N 0.933 120.738 119.800 0.008 0.000 2.288 41 Q HA 0.301 4.644 4.340 0.005 0.000 0.254 41 Q C -0.901 175.105 176.000 0.009 0.000 0.932 41 Q CA 0.166 55.974 55.803 0.009 0.000 0.902 41 Q CB 1.189 29.931 28.738 0.007 0.000 1.203 41 Q HN 0.034 nan 8.270 nan 0.000 0.415 42 R N 2.532 123.040 120.500 0.012 0.000 2.388 42 R HA 0.408 4.751 4.340 0.005 0.000 0.314 42 R C -0.882 175.427 176.300 0.015 0.000 0.959 42 R CA -0.421 55.685 56.100 0.011 0.000 0.851 42 R CB 1.026 31.332 30.300 0.012 0.000 1.168 42 R HN 0.429 nan 8.270 nan 0.000 0.472 43 L N 4.713 125.938 121.223 0.004 0.000 2.292 43 L HA 0.492 4.835 4.340 0.005 0.000 0.284 43 L C -0.272 176.600 176.870 0.004 0.000 1.065 43 L CA -0.677 54.168 54.840 0.008 0.000 0.806 43 L CB 0.967 43.018 42.059 -0.014 0.000 1.175 43 L HN 0.414 nan 8.230 nan 0.000 0.431 44 I N 3.582 124.187 120.570 0.058 0.000 2.545 44 I HA 0.457 4.630 4.170 0.005 0.000 0.292 44 I C -0.797 175.425 176.117 0.175 0.000 1.040 44 I CA -0.515 60.824 61.300 0.065 0.000 1.068 44 I CB 1.797 39.829 38.000 0.052 0.000 1.251 44 I HN 0.377 nan 8.210 nan 0.000 0.424 45 F N 4.375 124.290 119.950 -0.059 0.000 2.596 45 F HA 0.655 5.185 4.527 0.005 0.000 0.311 45 F C 0.546 176.335 175.800 -0.019 0.000 1.116 45 F CA -0.268 57.721 58.000 -0.017 0.000 0.957 45 F CB 1.921 40.892 39.000 -0.049 0.000 1.250 45 F HN 0.739 nan 8.300 nan 0.000 0.444 46 A N 3.408 125.763 122.820 -0.775 0.000 2.799 46 A HA 0.144 4.467 4.320 0.005 0.000 0.287 46 A C 1.597 179.037 177.584 -0.240 0.000 1.484 46 A CA 1.560 53.248 52.037 -0.581 0.000 0.813 46 A CB -2.298 16.337 19.000 -0.608 0.000 1.009 46 A HN 2.792 nan 8.150 nan 0.000 0.545 47 G N -2.128 106.564 108.800 -0.180 0.000 2.153 47 G HA2 -0.276 3.687 3.960 0.005 0.000 0.252 47 G HA3 -0.276 3.687 3.960 0.005 0.000 0.252 47 G C -0.026 174.837 174.900 -0.062 0.000 0.994 47 G CA 1.170 46.204 45.100 -0.110 0.000 0.698 47 G HN 1.186 nan 8.290 nan 0.000 0.521 48 K N -0.025 120.346 120.400 -0.049 0.000 2.345 48 K HA 0.390 4.713 4.320 0.005 0.000 0.255 48 K C 0.115 176.689 176.600 -0.044 0.000 0.934 48 K CA -0.665 55.612 56.287 -0.018 0.000 0.801 48 K CB 1.692 34.210 32.500 0.029 0.000 1.137 48 K HN 0.255 nan 8.250 nan 0.000 0.424 49 Q N 3.805 123.587 119.800 -0.029 0.000 2.297 49 Q HA 0.165 4.508 4.340 0.005 0.000 0.267 49 Q C -0.787 175.157 176.000 -0.093 0.000 1.006 49 Q CA -0.208 55.570 55.803 -0.042 0.000 0.896 49 Q CB 0.537 29.269 28.738 -0.010 0.000 1.186 49 Q HN 0.459 nan 8.270 nan 0.000 0.392 50 L N 3.385 124.503 121.223 -0.175 0.000 2.395 50 L HA 0.324 4.667 4.340 0.005 0.000 0.269 50 L C 0.121 176.974 176.870 -0.029 0.000 1.133 50 L CA -0.266 54.388 54.840 -0.309 0.000 0.812 50 L CB 0.892 42.704 42.059 -0.412 0.000 1.125 50 L HN 0.602 nan 8.230 nan 0.000 0.452 51 E N 1.034 121.320 120.200 0.143 0.000 2.191 51 E HA 0.080 4.433 4.350 0.005 0.000 0.278 51 E C -0.312 176.358 176.600 0.115 0.000 0.972 51 E CA -0.715 55.766 56.400 0.134 0.000 0.804 51 E CB 1.764 31.557 29.700 0.155 0.000 1.110 51 E HN 0.514 nan 8.360 nan 0.000 0.394 52 D N 2.595 123.036 120.400 0.067 0.000 2.149 52 D HA -0.164 4.479 4.640 0.005 0.000 0.194 52 D C 1.781 178.112 176.300 0.051 0.000 1.001 52 D CA 1.534 55.563 54.000 0.049 0.000 0.849 52 D CB -0.126 40.693 40.800 0.032 0.000 0.939 52 D HN 0.707 nan 8.370 nan 0.000 0.449 53 G N -0.328 108.503 108.800 0.052 0.000 2.511 53 G HA2 -0.096 3.867 3.960 0.005 0.000 0.217 53 G HA3 -0.096 3.867 3.960 0.005 0.000 0.217 53 G C 0.938 175.864 174.900 0.044 0.000 1.133 53 G CA -0.054 45.070 45.100 0.039 0.000 0.792 53 G HN 0.179 nan 8.290 nan 0.000 0.539 54 R N -0.137 120.409 120.500 0.076 0.000 2.652 54 R HA 0.504 4.847 4.340 0.005 0.000 0.272 54 R C 0.339 176.693 176.300 0.089 0.000 1.162 54 R CA 0.233 56.373 56.100 0.068 0.000 1.199 54 R CB 0.391 30.743 30.300 0.086 0.000 1.166 54 R HN 0.232 nan 8.270 nan 0.000 0.597 55 T N -2.636 111.954 114.554 0.061 0.000 2.930 55 T HA 0.302 4.655 4.350 0.005 0.000 0.290 55 T C 1.338 176.107 174.700 0.115 0.000 1.052 55 T CA -0.965 61.172 62.100 0.062 0.000 1.017 55 T CB 0.950 69.826 68.868 0.012 0.000 1.137 55 T HN 0.391 nan 8.240 nan 0.000 0.511 56 L N 1.170 122.437 121.223 0.074 0.000 2.079 56 L HA -0.138 4.205 4.340 0.005 0.000 0.210 56 L C 3.130 180.027 176.870 0.045 0.000 1.081 56 L CA 1.936 56.809 54.840 0.056 0.000 0.752 56 L CB -0.802 41.239 42.059 -0.030 0.000 0.896 56 L HN 0.964 nan 8.230 nan 0.000 0.433 57 S N -1.119 114.587 115.700 0.010 0.000 2.382 57 S HA -0.194 4.279 4.470 0.005 0.000 0.228 57 S C 1.547 176.135 174.600 -0.020 0.000 1.027 57 S CA 1.205 59.401 58.200 -0.007 0.000 0.991 57 S CB -0.424 62.766 63.200 -0.016 0.000 0.823 57 S HN 0.373 nan 8.310 nan 0.000 0.469 58 D N 1.092 121.454 120.400 -0.064 0.000 2.149 58 D HA -0.100 4.543 4.640 0.005 0.000 0.198 58 D C 0.998 177.152 176.300 -0.242 0.000 0.990 58 D CA 1.241 55.128 54.000 -0.189 0.000 0.839 58 D CB -0.423 40.191 40.800 -0.309 0.000 0.948 58 D HN 0.647 nan 8.370 nan 0.000 0.460 59 Y N 0.508 120.820 120.300 0.020 0.000 2.470 59 Y HA 0.092 4.643 4.550 0.003 0.000 0.284 59 Y C 0.358 176.307 175.900 0.081 0.000 1.188 59 Y CA -0.386 57.755 58.100 0.067 0.000 1.269 59 Y CB -0.230 38.278 38.460 0.079 0.000 1.094 59 Y HN -0.148 nan 8.280 nan 0.000 0.518 60 N N 0.736 119.511 118.700 0.125 0.000 2.727 60 N HA -0.230 4.513 4.740 0.005 0.000 0.249 60 N C -0.724 174.825 175.510 0.066 0.000 1.048 60 N CA 0.840 53.949 53.050 0.098 0.000 0.714 60 N CB -1.585 36.980 38.487 0.131 0.000 0.959 60 N HN 0.435 nan 8.380 nan 0.000 0.544 61 I N 1.283 121.812 120.570 -0.069 0.000 2.294 61 I HA 0.028 4.201 4.170 0.005 0.000 0.295 61 I C 1.041 177.063 176.117 -0.157 0.000 1.098 61 I CA -0.013 61.100 61.300 -0.312 0.000 1.277 61 I CB 0.412 38.110 38.000 -0.504 0.000 1.434 61 I HN -0.044 nan 8.210 nan 0.000 0.498 62 Q N 5.709 125.457 119.800 -0.087 0.000 2.180 62 Q HA 0.306 4.649 4.340 0.005 0.000 0.241 62 Q C -0.097 175.875 176.000 -0.045 0.000 0.970 62 Q CA -1.102 54.678 55.803 -0.037 0.000 0.919 62 Q CB 1.452 30.198 28.738 0.014 0.000 1.222 62 Q HN 0.489 nan 8.270 nan 0.000 0.482 63 K N 0.361 120.740 120.400 -0.035 0.000 2.561 63 K HA -0.161 4.162 4.320 0.005 0.000 0.280 63 K C -0.481 176.117 176.600 -0.003 0.000 0.975 63 K CA 0.721 56.981 56.287 -0.045 0.000 1.024 63 K CB 0.279 32.760 32.500 -0.032 0.000 0.883 63 K HN 0.732 nan 8.250 nan 0.000 0.496 64 E N -0.373 119.808 120.200 -0.031 0.000 3.801 64 E HA -0.189 4.164 4.350 0.005 0.000 0.319 64 E C -0.831 175.921 176.600 0.253 0.000 0.784 64 E CA 0.963 57.450 56.400 0.145 0.000 1.183 64 E CB -1.301 28.533 29.700 0.224 0.000 1.601 64 E HN 0.728 nan 8.360 nan 0.000 0.441 65 S N 0.707 116.476 115.700 0.116 0.000 2.568 65 S HA 0.217 4.690 4.470 0.005 0.000 0.282 65 S C 0.233 174.962 174.600 0.216 0.000 1.338 65 S CA 0.168 58.462 58.200 0.156 0.000 1.045 65 S CB 1.131 64.282 63.200 -0.082 0.000 0.873 65 S HN 0.149 nan 8.310 nan 0.000 0.516 66 T N 3.914 118.648 114.554 0.300 0.000 2.772 66 T HA 0.443 4.796 4.350 0.005 0.000 0.288 66 T C -0.067 174.785 174.700 0.253 0.000 0.994 66 T CA -0.488 61.758 62.100 0.243 0.000 0.951 66 T CB 0.207 69.171 68.868 0.159 0.000 0.933 66 T HN 0.332 nan 8.240 nan 0.000 0.447 67 L N 3.267 124.571 121.223 0.134 0.000 2.379 67 L HA 0.504 4.847 4.340 0.005 0.000 0.269 67 L C 0.564 177.451 176.870 0.028 0.000 1.084 67 L CA -1.062 53.875 54.840 0.161 0.000 0.802 67 L CB 0.649 42.746 42.059 0.064 0.000 1.175 67 L HN 0.524 nan 8.230 nan 0.000 0.448 68 H N 2.142 121.266 119.070 0.090 0.000 2.459 68 H HA 0.362 4.921 4.556 0.005 0.000 0.332 68 H C -1.001 174.347 175.328 0.033 0.000 1.094 68 H CA -0.764 55.316 56.048 0.052 0.000 1.224 68 H CB 2.731 32.515 29.762 0.037 0.000 1.449 68 H HN 0.232 nan 8.280 nan 0.000 0.484 69 L N 4.467 125.750 121.223 0.101 0.000 2.287 69 L HA 0.312 4.655 4.340 0.005 0.000 0.287 69 L C -0.960 175.949 176.870 0.065 0.000 1.022 69 L CA -0.455 54.423 54.840 0.063 0.000 0.814 69 L CB 0.968 43.046 42.059 0.031 0.000 1.217 69 L HN 0.293 nan 8.230 nan 0.000 0.420 70 V N 5.703 125.648 119.914 0.051 0.000 2.715 70 V HA 0.515 4.638 4.120 0.005 0.000 0.310 70 V C -0.085 176.024 176.094 0.024 0.000 1.054 70 V CA -0.795 61.527 62.300 0.037 0.000 0.928 70 V CB 1.962 33.804 31.823 0.031 0.000 1.007 70 V HN 0.581 nan 8.190 nan 0.000 0.437 71 L N 2.901 124.136 121.223 0.019 0.000 2.325 71 L HA 0.627 4.970 4.340 0.005 0.000 0.278 71 L C 0.245 177.122 176.870 0.011 0.000 1.023 71 L CA -0.685 54.163 54.840 0.014 0.000 0.811 71 L CB 1.467 43.534 42.059 0.012 0.000 1.249 71 L HN 0.618 nan 8.230 nan 0.000 0.431 72 R N 2.216 122.721 120.500 0.009 0.000 2.347 72 R HA 0.429 4.772 4.340 0.005 0.000 0.304 72 R C -1.407 174.898 176.300 0.007 0.000 1.072 72 R CA -0.344 55.760 56.100 0.008 0.000 0.980 72 R CB 0.444 30.748 30.300 0.007 0.000 0.986 72 R HN 0.344 nan 8.270 nan 0.000 0.448 73 L N 5.849 127.076 121.223 0.006 0.000 2.356 73 L HA 0.546 4.889 4.340 0.005 0.000 0.277 73 L C -0.340 176.532 176.870 0.005 0.000 0.996 73 L CA -0.317 54.527 54.840 0.006 0.000 0.822 73 L CB 1.506 43.568 42.059 0.006 0.000 1.256 73 L HN 0.777 nan 8.230 nan 0.000 0.413 74 R N 1.733 122.235 120.500 0.004 0.000 2.836 74 R HA 1.017 5.360 4.340 0.005 0.000 0.269 74 R C -0.578 175.724 176.300 0.003 0.000 1.010 74 R CA -1.073 55.030 56.100 0.004 0.000 0.930 74 R CB 2.407 32.709 30.300 0.004 0.000 1.218 74 R HN 0.641 nan 8.270 nan 0.000 0.473 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 75 G HA3 0.000 3.963 3.960 0.005 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