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 3oj3_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 0.000 176.240 176.300 -0.100 0.000 0.000 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.000 1 M CB 0.000 32.553 32.600 -0.079 0.000 0.000 2 Q N 1.858 121.570 119.800 -0.147 0.000 2.340 2 Q HA 0.791 5.129 4.340 -0.002 0.000 0.276 2 Q C -2.082 173.693 176.000 -0.374 0.000 1.048 2 Q CA -0.832 54.847 55.803 -0.207 0.000 0.832 2 Q CB 2.970 31.606 28.738 -0.169 0.000 1.373 2 Q HN 0.881 nan 8.270 nan 0.000 0.409 3 I N -1.637 118.683 120.570 -0.416 0.000 3.239 3 I HA 0.705 4.873 4.170 -0.002 0.000 0.314 3 I C -1.389 174.384 176.117 -0.574 0.000 1.126 3 I CA -1.261 59.692 61.300 -0.578 0.000 0.973 3 I CB 1.799 39.621 38.000 -0.298 0.000 1.252 3 I HN 0.431 nan 8.210 nan 0.000 0.463 4 F N 2.009 121.938 119.950 -0.034 0.000 2.469 4 F HA 0.721 5.249 4.527 0.001 0.000 0.332 4 F C -0.196 175.564 175.800 -0.067 0.000 1.103 4 F CA -1.088 56.885 58.000 -0.045 0.000 0.979 4 F CB 1.866 40.839 39.000 -0.044 0.000 1.137 4 F HN 0.092 nan 8.300 nan 0.000 0.463 5 V N 2.961 122.942 119.914 0.112 0.000 2.448 5 V HA 0.454 4.573 4.120 -0.002 0.000 0.295 5 V C -0.437 175.650 176.094 -0.011 0.000 1.025 5 V CA -1.070 61.242 62.300 0.019 0.000 0.859 5 V CB 1.747 33.576 31.823 0.009 0.000 0.988 5 V HN 0.657 nan 8.190 nan 0.000 0.431 6 K N 2.723 123.063 120.400 -0.100 0.000 2.413 6 K HA 0.537 4.855 4.320 -0.002 0.000 0.257 6 K C 0.218 176.824 176.600 0.011 0.000 0.946 6 K CA -0.413 55.813 56.287 -0.101 0.000 0.823 6 K CB 1.867 34.199 32.500 -0.280 0.000 1.109 6 K HN 0.928 nan 8.250 nan 0.000 0.427 7 T N 0.132 114.716 114.554 0.051 0.000 2.754 7 T HA 0.170 4.518 4.350 -0.002 0.000 0.286 7 T C 1.471 176.248 174.700 0.130 0.000 0.997 7 T CA -0.507 61.644 62.100 0.084 0.000 0.982 7 T CB 0.472 69.369 68.868 0.048 0.000 1.027 7 T HN 0.491 nan 8.240 nan 0.000 0.529 8 L N 0.759 122.041 121.223 0.099 0.000 2.131 8 L HA -0.007 4.332 4.340 -0.002 0.000 0.206 8 L C 3.317 180.216 176.870 0.050 0.000 1.087 8 L CA 1.537 56.422 54.840 0.075 0.000 0.767 8 L CB -1.183 40.895 42.059 0.033 0.000 0.917 8 L HN 1.046 nan 8.230 nan 0.000 0.441 9 T N -2.683 111.894 114.554 0.038 0.000 2.685 9 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 9 T C 1.528 176.244 174.700 0.026 0.000 1.034 9 T CA 1.826 63.941 62.100 0.025 0.000 1.149 9 T CB -0.183 68.697 68.868 0.020 0.000 0.860 9 T HN 0.536 nan 8.240 nan 0.000 0.449 10 G N 0.911 109.732 108.800 0.035 0.000 3.006 10 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.195 10 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.195 10 G C 0.049 174.959 174.900 0.016 0.000 1.034 10 G CA 0.073 45.190 45.100 0.028 0.000 0.807 10 G HN 0.789 nan 8.290 nan 0.000 0.469 11 K N 2.127 122.536 120.400 0.014 0.000 2.473 11 K HA 0.285 4.604 4.320 -0.002 0.000 0.277 11 K C -0.448 176.155 176.600 0.005 0.000 1.052 11 K CA 1.034 57.325 56.287 0.008 0.000 1.114 11 K CB 0.003 32.509 32.500 0.011 0.000 0.869 11 K HN 0.188 nan 8.250 nan 0.000 0.481 12 T N 4.909 119.460 114.554 -0.005 0.000 2.925 12 T HA 0.572 4.921 4.350 -0.002 0.000 0.285 12 T C -0.298 174.414 174.700 0.020 0.000 1.021 12 T CA -0.614 61.483 62.100 -0.005 0.000 1.042 12 T CB 0.782 69.624 68.868 -0.044 0.000 1.037 12 T HN 0.512 nan 8.240 nan 0.000 0.481 13 I N 1.288 121.888 120.570 0.049 0.000 2.569 13 I HA 0.307 4.476 4.170 -0.002 0.000 0.290 13 I C -0.073 176.112 176.117 0.114 0.000 1.088 13 I CA -0.561 60.775 61.300 0.061 0.000 1.047 13 I CB 2.502 40.524 38.000 0.037 0.000 1.237 13 I HN 0.475 nan 8.210 nan 0.000 0.421 14 T N 6.320 120.945 114.554 0.119 0.000 2.837 14 T HA 0.640 4.989 4.350 -0.002 0.000 0.285 14 T C -0.644 174.077 174.700 0.034 0.000 0.984 14 T CA -0.288 61.895 62.100 0.137 0.000 1.049 14 T CB 0.824 69.799 68.868 0.178 0.000 0.947 14 T HN 0.103 nan 8.240 nan 0.000 0.472 15 L N 2.997 124.205 121.223 -0.025 0.000 2.365 15 L HA 0.531 4.870 4.340 -0.002 0.000 0.273 15 L C -0.094 176.730 176.870 -0.077 0.000 1.000 15 L CA -0.738 54.075 54.840 -0.046 0.000 0.819 15 L CB 1.936 43.964 42.059 -0.052 0.000 1.284 15 L HN 0.546 nan 8.230 nan 0.000 0.418 16 E N 2.133 122.300 120.200 -0.056 0.000 2.115 16 E HA 0.605 4.954 4.350 -0.002 0.000 0.282 16 E C -1.096 175.468 176.600 -0.059 0.000 0.987 16 E CA -0.376 55.987 56.400 -0.061 0.000 0.797 16 E CB 0.929 30.605 29.700 -0.040 0.000 1.086 16 E HN 0.379 nan 8.360 nan 0.000 0.397 17 V N 0.815 120.685 119.914 -0.073 0.000 3.141 17 V HA 0.674 4.793 4.120 -0.002 0.000 0.312 17 V C -0.583 175.475 176.094 -0.060 0.000 1.157 17 V CA -1.013 61.248 62.300 -0.065 0.000 1.041 17 V CB 2.124 33.900 31.823 -0.078 0.000 1.071 17 V HN 0.490 nan 8.190 nan 0.000 0.441 18 E N 1.381 121.551 120.200 -0.049 0.000 2.221 18 E HA 0.470 4.819 4.350 -0.002 0.000 0.268 18 E C -2.310 174.262 176.600 -0.046 0.000 0.933 18 E CA -2.190 54.184 56.400 -0.044 0.000 0.809 18 E CB 2.175 31.856 29.700 -0.032 0.000 1.190 18 E HN 0.517 nan 8.360 nan 0.000 0.406 19 P HA -0.098 nan 4.420 nan 0.000 0.228 19 P C 1.053 178.335 177.300 -0.030 0.000 1.151 19 P CA 0.969 64.043 63.100 -0.043 0.000 0.770 19 P CB 0.266 31.943 31.700 -0.038 0.000 0.786 20 S N -2.690 112.994 115.700 -0.026 0.000 2.496 20 S HA -0.001 4.468 4.470 -0.002 0.000 0.224 20 S C 0.761 175.352 174.600 -0.015 0.000 0.996 20 S CA -0.004 58.185 58.200 -0.019 0.000 0.927 20 S CB -0.812 62.377 63.200 -0.018 0.000 0.774 20 S HN 0.009 nan 8.310 nan 0.000 0.524 21 D N 3.817 124.205 120.400 -0.020 0.000 2.458 21 D HA 0.203 4.842 4.640 -0.002 0.000 0.243 21 D C 0.719 177.015 176.300 -0.006 0.000 1.146 21 D CA 0.549 54.539 54.000 -0.017 0.000 0.877 21 D CB 1.196 41.980 40.800 -0.027 0.000 1.176 21 D HN 0.516 nan 8.370 nan 0.000 0.461 22 T N -0.673 113.881 114.554 0.001 0.000 2.788 22 T HA 0.131 4.480 4.350 -0.002 0.000 0.287 22 T C 1.767 176.474 174.700 0.013 0.000 1.007 22 T CA -0.869 61.240 62.100 0.015 0.000 1.005 22 T CB 0.751 69.628 68.868 0.014 0.000 1.012 22 T HN 0.125 nan 8.240 nan 0.000 0.530 23 I N 0.497 121.084 120.570 0.029 0.000 2.454 23 I HA -0.070 4.099 4.170 -0.002 0.000 0.254 23 I C 2.315 178.434 176.117 0.003 0.000 1.156 23 I CA 1.171 62.478 61.300 0.012 0.000 1.433 23 I CB -1.708 36.306 38.000 0.024 0.000 1.082 23 I HN 0.715 nan 8.210 nan 0.000 0.432 24 E N 0.895 121.101 120.200 0.009 0.000 2.072 24 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 24 E C 2.025 178.624 176.600 -0.001 0.000 0.985 24 E CA 0.799 57.201 56.400 0.005 0.000 0.801 24 E CB -0.247 29.458 29.700 0.007 0.000 0.750 24 E HN 0.414 nan 8.360 nan 0.000 0.452 25 N N 0.164 118.862 118.700 -0.003 0.000 2.137 25 N HA -0.159 4.580 4.740 -0.002 0.000 0.190 25 N C 1.704 177.206 175.510 -0.014 0.000 1.017 25 N CA 1.349 54.393 53.050 -0.009 0.000 0.859 25 N CB 0.059 38.539 38.487 -0.011 0.000 1.002 25 N HN 0.049 nan 8.380 nan 0.000 0.428 26 V N 1.378 121.282 119.914 -0.017 0.000 2.407 26 V HA -0.121 3.998 4.120 -0.002 0.000 0.245 26 V C 2.156 178.239 176.094 -0.017 0.000 1.041 26 V CA 1.274 63.560 62.300 -0.024 0.000 1.040 26 V CB -0.259 31.543 31.823 -0.036 0.000 0.671 26 V HN 0.215 nan 8.190 nan 0.000 0.455 27 K N 0.462 120.855 120.400 -0.012 0.000 2.152 27 K HA -0.140 4.179 4.320 -0.002 0.000 0.206 27 K C 2.261 178.858 176.600 -0.005 0.000 1.048 27 K CA 1.444 57.727 56.287 -0.007 0.000 0.933 27 K CB -0.369 32.129 32.500 -0.003 0.000 0.721 27 K HN 0.475 nan 8.250 nan 0.000 0.447 28 A N 1.891 124.708 122.820 -0.005 0.000 1.898 28 A HA -0.181 4.137 4.320 -0.002 0.000 0.216 28 A C 1.813 179.394 177.584 -0.006 0.000 1.181 28 A CA 1.416 53.450 52.037 -0.004 0.000 0.620 28 A CB -0.236 18.761 19.000 -0.005 0.000 0.819 28 A HN 0.190 nan 8.150 nan 0.000 0.442 29 K N -0.470 119.925 120.400 -0.009 0.000 2.209 29 K HA -0.009 4.310 4.320 -0.002 0.000 0.204 29 K C 1.662 178.258 176.600 -0.007 0.000 1.048 29 K CA 1.302 57.583 56.287 -0.010 0.000 0.940 29 K CB -0.283 32.207 32.500 -0.016 0.000 0.729 29 K HN 0.562 nan 8.250 nan 0.000 0.451 30 I N 0.784 121.350 120.570 -0.006 0.000 2.406 30 I HA -0.211 3.958 4.170 -0.002 0.000 0.249 30 I C 2.710 178.827 176.117 0.001 0.000 1.122 30 I CA 0.819 62.118 61.300 -0.001 0.000 1.431 30 I CB -0.185 37.814 38.000 -0.001 0.000 1.087 30 I HN 0.211 nan 8.210 nan 0.000 0.424 31 Q N 1.168 120.969 119.800 0.000 0.000 2.181 31 Q HA -0.245 4.094 4.340 -0.002 0.000 0.205 31 Q C 1.496 177.497 176.000 0.001 0.000 0.980 31 Q CA 1.861 57.665 55.803 0.002 0.000 0.862 31 Q CB 0.131 28.870 28.738 0.001 0.000 0.905 31 Q HN 0.438 nan 8.270 nan 0.000 0.429 32 D N 0.480 120.881 120.400 0.000 0.000 2.077 32 D HA -0.118 4.521 4.640 -0.002 0.000 0.196 32 D C 1.490 177.791 176.300 0.002 0.000 0.986 32 D CA 1.316 55.316 54.000 0.000 0.000 0.829 32 D CB -0.078 40.721 40.800 -0.001 0.000 0.983 32 D HN 0.263 nan 8.370 nan 0.000 0.453 33 K N 0.189 120.590 120.400 0.002 0.000 2.439 33 K HA -0.011 4.308 4.320 -0.002 0.000 0.197 33 K C 0.643 177.247 176.600 0.006 0.000 1.041 33 K CA 0.759 57.049 56.287 0.004 0.000 0.970 33 K CB 0.370 32.873 32.500 0.006 0.000 0.773 33 K HN 0.123 nan 8.250 nan 0.000 0.479 34 E N -0.981 119.222 120.200 0.005 0.000 2.744 34 E HA 0.063 4.412 4.350 -0.002 0.000 0.210 34 E C 0.447 177.051 176.600 0.006 0.000 0.950 34 E CA 0.246 56.650 56.400 0.006 0.000 1.282 34 E CB 1.240 30.945 29.700 0.008 0.000 1.123 34 E HN 0.317 nan 8.360 nan 0.000 0.544 35 G N 2.376 111.179 108.800 0.004 0.000 2.269 35 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.277 35 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.277 35 G C 0.415 175.318 174.900 0.005 0.000 1.008 35 G CA 0.796 45.898 45.100 0.004 0.000 0.774 35 G HN 0.294 nan 8.290 nan 0.000 0.511 36 I N 0.836 121.409 120.570 0.005 0.000 2.396 36 I HA 0.299 4.467 4.170 -0.002 0.000 0.292 36 I C -2.006 174.114 176.117 0.005 0.000 0.999 36 I CA -2.577 58.727 61.300 0.006 0.000 1.310 36 I CB 1.460 39.465 38.000 0.008 0.000 1.404 36 I HN -0.169 nan 8.210 nan 0.000 0.496 37 P HA 0.152 nan 4.420 nan 0.000 0.271 37 P C -2.157 175.146 177.300 0.005 0.000 1.226 37 P CA -1.351 61.751 63.100 0.005 0.000 0.765 37 P CB 0.260 31.963 31.700 0.005 0.000 0.835 38 P HA -0.182 nan 4.420 nan 0.000 0.226 38 P C 0.789 178.092 177.300 0.006 0.000 1.146 38 P CA 1.320 64.423 63.100 0.004 0.000 0.773 38 P CB -0.122 31.580 31.700 0.003 0.000 0.772 39 D N -1.283 119.121 120.400 0.006 0.000 2.333 39 D HA -0.109 4.530 4.640 -0.002 0.000 0.208 39 D C 1.562 177.867 176.300 0.007 0.000 0.984 39 D CA 0.820 54.824 54.000 0.007 0.000 0.873 39 D CB -0.751 40.053 40.800 0.006 0.000 0.935 39 D HN 0.220 nan 8.370 nan 0.000 0.521 40 Q N -0.274 119.531 119.800 0.007 0.000 2.402 40 Q HA 0.088 4.427 4.340 -0.002 0.000 0.206 40 Q C 0.314 176.320 176.000 0.010 0.000 0.919 40 Q CA 0.206 56.014 55.803 0.008 0.000 0.923 40 Q CB 0.395 29.138 28.738 0.008 0.000 1.048 40 Q HN 0.410 nan 8.270 nan 0.000 0.515 41 Q N 1.196 121.001 119.800 0.009 0.000 2.286 41 Q HA 0.254 4.593 4.340 -0.002 0.000 0.257 41 Q C -0.509 175.497 176.000 0.010 0.000 0.941 41 Q CA 0.076 55.885 55.803 0.010 0.000 0.912 41 Q CB 0.863 29.605 28.738 0.008 0.000 1.192 41 Q HN -0.109 nan 8.270 nan 0.000 0.410 42 R N 2.904 123.412 120.500 0.014 0.000 2.451 42 R HA 0.434 4.773 4.340 -0.002 0.000 0.307 42 R C -0.886 175.424 176.300 0.017 0.000 0.965 42 R CA -0.486 55.621 56.100 0.013 0.000 0.865 42 R CB 0.939 31.247 30.300 0.014 0.000 1.174 42 R HN 0.591 nan 8.270 nan 0.000 0.455 43 L N 4.466 125.692 121.223 0.004 0.000 2.334 43 L HA 0.587 4.926 4.340 -0.002 0.000 0.277 43 L C 0.175 177.051 176.870 0.009 0.000 1.075 43 L CA -0.576 54.268 54.840 0.006 0.000 0.804 43 L CB 1.046 43.090 42.059 -0.025 0.000 1.174 43 L HN 0.412 nan 8.230 nan 0.000 0.438 44 I N 2.711 123.315 120.570 0.058 0.000 2.533 44 I HA 0.345 4.513 4.170 -0.002 0.000 0.290 44 I C -1.204 175.011 176.117 0.164 0.000 1.056 44 I CA -0.443 60.903 61.300 0.077 0.000 1.057 44 I CB 2.361 40.406 38.000 0.075 0.000 1.240 44 I HN 0.336 nan 8.210 nan 0.000 0.423 45 F N 6.042 125.961 119.950 -0.053 0.000 2.507 45 F HA 0.674 5.199 4.527 -0.004 0.000 0.328 45 F C 0.652 176.455 175.800 0.004 0.000 1.136 45 F CA -0.852 57.130 58.000 -0.030 0.000 0.930 45 F CB 1.685 40.623 39.000 -0.103 0.000 1.166 45 F HN 0.676 nan 8.300 nan 0.000 0.436 46 A N 4.283 126.727 122.820 -0.627 0.000 2.511 46 A HA 0.134 4.453 4.320 -0.002 0.000 0.297 46 A C 1.702 179.142 177.584 -0.240 0.000 1.476 46 A CA 1.636 53.355 52.037 -0.529 0.000 0.757 46 A CB -2.068 16.435 19.000 -0.830 0.000 1.072 46 A HN 2.695 nan 8.150 nan 0.000 0.413 47 G N -1.468 107.257 108.800 -0.125 0.000 2.245 47 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.264 47 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.264 47 G C 0.264 175.146 174.900 -0.029 0.000 0.985 47 G CA 1.431 46.491 45.100 -0.067 0.000 0.625 47 G HN 1.398 nan 8.290 nan 0.000 0.536 48 K N 0.755 121.146 120.400 -0.015 0.000 2.130 48 K HA 0.498 4.817 4.320 -0.002 0.000 0.268 48 K C 0.223 176.833 176.600 0.016 0.000 0.983 48 K CA -0.612 55.693 56.287 0.029 0.000 0.893 48 K CB 0.778 33.333 32.500 0.093 0.000 1.066 48 K HN 0.255 nan 8.250 nan 0.000 0.450 49 Q N 4.576 124.386 119.800 0.016 0.000 2.267 49 Q HA 0.193 4.532 4.340 -0.002 0.000 0.255 49 Q C -0.821 175.153 176.000 -0.043 0.000 0.923 49 Q CA -0.522 55.278 55.803 -0.006 0.000 0.925 49 Q CB 0.763 29.508 28.738 0.011 0.000 1.195 49 Q HN 0.560 nan 8.270 nan 0.000 0.417 50 L N 3.810 124.953 121.223 -0.133 0.000 2.360 50 L HA 0.228 4.567 4.340 -0.002 0.000 0.276 50 L C 0.439 177.293 176.870 -0.027 0.000 1.121 50 L CA 0.033 54.712 54.840 -0.269 0.000 0.845 50 L CB 0.597 42.434 42.059 -0.369 0.000 1.143 50 L HN 0.695 nan 8.230 nan 0.000 0.452 51 E N 3.013 123.298 120.200 0.143 0.000 2.283 51 E HA 0.087 4.436 4.350 -0.002 0.000 0.278 51 E C -0.820 175.856 176.600 0.127 0.000 1.027 51 E CA -0.918 55.569 56.400 0.145 0.000 0.843 51 E CB 1.087 30.895 29.700 0.180 0.000 1.062 51 E HN 0.441 nan 8.360 nan 0.000 0.401 52 D N 2.534 122.978 120.400 0.074 0.000 2.443 52 D HA 0.171 4.810 4.640 -0.002 0.000 0.239 52 D C 0.919 177.254 176.300 0.058 0.000 1.136 52 D CA 1.578 55.612 54.000 0.056 0.000 0.879 52 D CB 1.168 41.989 40.800 0.035 0.000 1.195 52 D HN 0.811 nan 8.370 nan 0.000 0.443 53 G N 1.935 110.765 108.800 0.050 0.000 2.194 53 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.236 53 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.236 53 G C 0.469 175.393 174.900 0.039 0.000 0.987 53 G CA -0.187 44.935 45.100 0.036 0.000 0.635 53 G HN 0.500 nan 8.290 nan 0.000 0.520 54 R N 0.491 121.036 120.500 0.075 0.000 2.691 54 R HA 0.685 5.024 4.340 -0.002 0.000 0.259 54 R C 0.543 176.901 176.300 0.096 0.000 1.048 54 R CA 0.122 56.263 56.100 0.068 0.000 1.086 54 R CB 1.058 31.406 30.300 0.079 0.000 1.166 54 R HN 0.383 nan 8.270 nan 0.000 0.526 55 T N -2.414 112.177 114.554 0.061 0.000 2.937 55 T HA 0.311 4.660 4.350 -0.002 0.000 0.283 55 T C 1.622 176.391 174.700 0.116 0.000 1.012 55 T CA -0.923 61.213 62.100 0.060 0.000 0.997 55 T CB 0.765 69.640 68.868 0.011 0.000 1.136 55 T HN 0.429 nan 8.240 nan 0.000 0.551 56 L N 0.991 122.245 121.223 0.052 0.000 2.042 56 L HA -0.126 4.213 4.340 -0.002 0.000 0.210 56 L C 3.191 180.074 176.870 0.021 0.000 1.076 56 L CA 1.896 56.747 54.840 0.018 0.000 0.749 56 L CB -0.970 41.049 42.059 -0.067 0.000 0.893 56 L HN 0.948 nan 8.230 nan 0.000 0.432 57 S N -1.027 114.669 115.700 -0.006 0.000 2.399 57 S HA -0.202 4.267 4.470 -0.002 0.000 0.231 57 S C 1.512 176.096 174.600 -0.027 0.000 1.022 57 S CA 1.317 59.507 58.200 -0.018 0.000 0.983 57 S CB -0.500 62.685 63.200 -0.025 0.000 0.803 57 S HN 0.366 nan 8.310 nan 0.000 0.480 58 D N 0.531 120.895 120.400 -0.060 0.000 2.265 58 D HA -0.058 4.581 4.640 -0.002 0.000 0.208 58 D C 0.768 176.894 176.300 -0.290 0.000 0.977 58 D CA 1.069 54.952 54.000 -0.194 0.000 0.871 58 D CB -0.266 40.360 40.800 -0.290 0.000 0.925 58 D HN 0.627 nan 8.370 nan 0.000 0.485 59 Y N -0.291 119.995 120.300 -0.023 0.000 2.467 59 Y HA 0.177 4.726 4.550 -0.002 0.000 0.250 59 Y C 0.635 176.544 175.900 0.014 0.000 1.155 59 Y CA -0.334 57.771 58.100 0.009 0.000 1.249 59 Y CB -0.066 38.374 38.460 -0.034 0.000 1.146 59 Y HN -0.098 nan 8.280 nan 0.000 0.524 60 N N 1.199 119.949 118.700 0.083 0.000 2.740 60 N HA -0.220 4.519 4.740 -0.002 0.000 0.248 60 N C -0.909 174.604 175.510 0.007 0.000 1.062 60 N CA -0.066 53.019 53.050 0.058 0.000 0.704 60 N CB -0.974 37.575 38.487 0.105 0.000 0.968 60 N HN 0.258 nan 8.380 nan 0.000 0.547 61 I N 1.868 122.341 120.570 -0.161 0.000 2.325 61 I HA 0.129 4.298 4.170 -0.002 0.000 0.291 61 I C 0.669 176.678 176.117 -0.179 0.000 1.019 61 I CA -0.061 61.011 61.300 -0.380 0.000 1.302 61 I CB 1.323 38.956 38.000 -0.612 0.000 1.401 61 I HN 0.201 nan 8.210 nan 0.000 0.485 62 Q N 5.118 124.856 119.800 -0.104 0.000 2.486 62 Q HA 0.397 4.736 4.340 -0.002 0.000 0.274 62 Q C -0.574 175.378 176.000 -0.081 0.000 1.076 62 Q CA -1.196 54.569 55.803 -0.063 0.000 0.872 62 Q CB 1.542 30.273 28.738 -0.011 0.000 1.383 62 Q HN 0.483 nan 8.270 nan 0.000 0.478 63 K N 0.572 120.927 120.400 -0.075 0.000 2.527 63 K HA -0.099 4.220 4.320 -0.002 0.000 0.278 63 K C -0.597 175.935 176.600 -0.112 0.000 0.981 63 K CA 0.527 56.748 56.287 -0.110 0.000 1.009 63 K CB 0.302 32.755 32.500 -0.079 0.000 0.895 63 K HN 0.684 nan 8.250 nan 0.000 0.493 64 E N -0.551 119.499 120.200 -0.251 0.000 3.496 64 E HA -0.200 4.149 4.350 -0.002 0.000 0.300 64 E C -0.685 175.876 176.600 -0.065 0.000 0.877 64 E CA 0.779 57.013 56.400 -0.276 0.000 1.050 64 E CB -1.347 28.382 29.700 0.048 0.000 1.532 64 E HN 0.729 nan 8.360 nan 0.000 0.447 65 S N 0.316 115.970 115.700 -0.076 0.000 2.589 65 S HA 0.257 4.726 4.470 -0.002 0.000 0.265 65 S C 0.290 174.971 174.600 0.136 0.000 1.342 65 S CA 0.154 58.408 58.200 0.089 0.000 1.005 65 S CB 1.142 64.359 63.200 0.028 0.000 0.909 65 S HN 0.173 nan 8.310 nan 0.000 0.555 66 T N 2.864 117.576 114.554 0.264 0.000 2.809 66 T HA 0.506 4.855 4.350 -0.002 0.000 0.284 66 T C -0.514 174.305 174.700 0.198 0.000 0.992 66 T CA -0.487 61.738 62.100 0.209 0.000 0.957 66 T CB 0.357 69.319 68.868 0.157 0.000 0.942 66 T HN 0.327 nan 8.240 nan 0.000 0.439 67 L N 2.780 124.052 121.223 0.082 0.000 2.334 67 L HA 0.606 4.944 4.340 -0.002 0.000 0.272 67 L C -0.208 176.621 176.870 -0.068 0.000 1.020 67 L CA -1.126 53.767 54.840 0.090 0.000 0.812 67 L CB 1.198 43.283 42.059 0.043 0.000 1.264 67 L HN 0.635 nan 8.230 nan 0.000 0.439 68 H N 1.056 120.171 119.070 0.074 0.000 2.472 68 H HA 0.464 5.019 4.556 -0.001 0.000 0.338 68 H C -0.891 174.455 175.328 0.029 0.000 1.133 68 H CA -0.534 55.541 56.048 0.045 0.000 1.216 68 H CB 2.085 31.865 29.762 0.030 0.000 1.497 68 H HN 0.250 nan 8.280 nan 0.000 0.500 69 L N 4.375 125.676 121.223 0.131 0.000 2.265 69 L HA 0.412 4.751 4.340 -0.002 0.000 0.289 69 L C -1.176 175.741 176.870 0.078 0.000 1.033 69 L CA -0.323 54.564 54.840 0.078 0.000 0.814 69 L CB 0.509 42.595 42.059 0.046 0.000 1.203 69 L HN 0.412 nan 8.230 nan 0.000 0.423 70 V N 5.610 125.558 119.914 0.056 0.000 2.881 70 V HA 0.575 4.694 4.120 -0.002 0.000 0.316 70 V C -0.506 175.603 176.094 0.026 0.000 1.070 70 V CA -0.757 61.566 62.300 0.037 0.000 0.976 70 V CB 1.980 33.819 31.823 0.027 0.000 1.038 70 V HN 0.547 nan 8.190 nan 0.000 0.446 71 L N 2.983 124.218 121.223 0.019 0.000 2.385 71 L HA 0.593 4.932 4.340 -0.002 0.000 0.273 71 L C -0.053 176.824 176.870 0.011 0.000 0.990 71 L CA -0.228 54.620 54.840 0.015 0.000 0.821 71 L CB 1.620 43.687 42.059 0.014 0.000 1.279 71 L HN 0.541 nan 8.230 nan 0.000 0.412 72 R N 3.275 123.781 120.500 0.010 0.000 2.404 72 R HA 0.779 5.118 4.340 -0.002 0.000 0.291 72 R C -1.257 175.048 176.300 0.007 0.000 1.025 72 R CA -0.348 55.757 56.100 0.008 0.000 0.991 72 R CB 0.785 31.090 30.300 0.008 0.000 1.053 72 R HN 0.659 nan 8.270 nan 0.000 0.479 73 L N 0.000 121.227 121.223 0.006 0.000 2.949 73 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 73 L CA 0.000 54.843 54.840 0.005 0.000 0.813 73 L CB 0.000 42.062 42.059 0.005 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502