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 3o65_1_D 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 0.000 176.227 176.300 -0.122 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.000 1 M CB 0.000 32.555 32.600 -0.075 0.000 0.000 2 Q N 2.765 122.471 119.800 -0.157 0.000 2.325 2 Q HA 0.791 5.131 4.340 -0.000 0.000 0.262 2 Q C -1.379 174.384 176.000 -0.395 0.000 0.968 2 Q CA -0.754 54.888 55.803 -0.268 0.000 0.877 2 Q CB 1.685 30.266 28.738 -0.262 0.000 1.253 2 Q HN 0.722 nan 8.270 nan 0.000 0.448 3 I N -0.366 119.929 120.570 -0.458 0.000 3.067 3 I HA 0.662 4.832 4.170 -0.000 0.000 0.312 3 I C -1.469 174.232 176.117 -0.694 0.000 1.073 3 I CA -1.194 59.819 61.300 -0.478 0.000 1.016 3 I CB 1.789 39.644 38.000 -0.241 0.000 1.227 3 I HN 0.417 nan 8.210 nan 0.000 0.456 4 F N 2.235 122.157 119.950 -0.045 0.000 2.507 4 F HA 0.623 5.150 4.527 -0.000 0.000 0.325 4 F C -0.348 175.421 175.800 -0.053 0.000 1.116 4 F CA -0.931 57.047 58.000 -0.038 0.000 0.930 4 F CB 2.088 41.072 39.000 -0.026 0.000 1.146 4 F HN 0.087 nan 8.300 nan 0.000 0.447 5 V N 3.528 123.523 119.914 0.134 0.000 2.357 5 V HA 0.365 4.485 4.120 -0.000 0.000 0.284 5 V C -0.333 175.812 176.094 0.085 0.000 1.018 5 V CA -1.089 61.251 62.300 0.065 0.000 0.841 5 V CB 1.343 33.184 31.823 0.029 0.000 0.991 5 V HN 0.627 nan 8.190 nan 0.000 0.437 6 K N 3.165 123.609 120.400 0.073 0.000 2.213 6 K HA 0.506 4.826 4.320 -0.000 0.000 0.270 6 K C 0.375 177.046 176.600 0.118 0.000 1.002 6 K CA -0.437 55.910 56.287 0.101 0.000 0.868 6 K CB 1.905 34.482 32.500 0.129 0.000 1.093 6 K HN 0.834 nan 8.250 nan 0.000 0.454 7 T N -0.359 114.245 114.554 0.083 0.000 2.868 7 T HA 0.145 4.495 4.350 -0.000 0.000 0.292 7 T C 1.046 175.785 174.700 0.065 0.000 1.028 7 T CA -0.679 61.462 62.100 0.069 0.000 1.059 7 T CB 0.528 69.422 68.868 0.045 0.000 0.991 7 T HN 0.273 nan 8.240 nan 0.000 0.531 8 L N 1.962 123.212 121.223 0.045 0.000 2.610 8 L HA 0.145 4.485 4.340 -0.000 0.000 0.232 8 L C 2.576 179.455 176.870 0.014 0.000 1.149 8 L CA 1.249 56.102 54.840 0.021 0.000 0.872 8 L CB -0.907 41.153 42.059 0.002 0.000 0.992 8 L HN 1.047 nan 8.230 nan 0.000 0.447 9 T N -4.338 110.228 114.554 0.019 0.000 3.163 9 T HA 0.392 4.742 4.350 -0.000 0.000 0.252 9 T C 1.345 176.054 174.700 0.015 0.000 1.056 9 T CA 0.282 62.391 62.100 0.014 0.000 0.947 9 T CB 0.057 68.933 68.868 0.014 0.000 1.016 9 T HN 0.342 nan 8.240 nan 0.000 0.554 10 G N 1.091 109.903 108.800 0.020 0.000 2.136 10 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.242 10 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.242 10 G C -0.147 174.765 174.900 0.020 0.000 0.989 10 G CA 0.057 45.168 45.100 0.018 0.000 0.682 10 G HN 0.826 nan 8.290 nan 0.000 0.522 11 K N 0.937 121.353 120.400 0.028 0.000 2.159 11 K HA 0.705 5.025 4.320 -0.000 0.000 0.266 11 K C -0.124 176.501 176.600 0.042 0.000 0.975 11 K CA -0.307 55.998 56.287 0.030 0.000 0.865 11 K CB 1.081 33.598 32.500 0.029 0.000 1.087 11 K HN -0.010 nan 8.250 nan 0.000 0.446 12 T N 5.520 120.101 114.554 0.044 0.000 2.772 12 T HA 0.470 4.820 4.350 -0.000 0.000 0.288 12 T C -0.175 174.581 174.700 0.094 0.000 0.994 12 T CA -0.525 61.616 62.100 0.067 0.000 0.951 12 T CB 0.084 68.978 68.868 0.043 0.000 0.933 12 T HN 0.454 nan 8.240 nan 0.000 0.447 13 I N 3.215 123.849 120.570 0.107 0.000 2.336 13 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 13 I C 0.405 176.597 176.117 0.125 0.000 0.991 13 I CA -0.647 60.708 61.300 0.091 0.000 1.227 13 I CB 1.464 39.494 38.000 0.051 0.000 1.366 13 I HN 0.451 nan 8.210 nan 0.000 0.466 14 T N 7.518 122.128 114.554 0.093 0.000 2.749 14 T HA 0.615 4.965 4.350 -0.000 0.000 0.287 14 T C -0.107 174.547 174.700 -0.078 0.000 0.970 14 T CA -0.417 61.683 62.100 -0.001 0.000 0.980 14 T CB 0.786 69.683 68.868 0.048 0.000 0.924 14 T HN 0.284 nan 8.240 nan 0.000 0.456 15 L N 2.216 123.345 121.223 -0.157 0.000 2.303 15 L HA 0.716 5.056 4.340 -0.000 0.000 0.266 15 L C -0.056 176.721 176.870 -0.155 0.000 1.011 15 L CA -1.229 53.536 54.840 -0.124 0.000 0.818 15 L CB 1.808 43.806 42.059 -0.102 0.000 1.326 15 L HN 0.450 nan 8.230 nan 0.000 0.435 16 E N 1.530 121.665 120.200 -0.107 0.000 2.145 16 E HA 0.521 4.871 4.350 -0.000 0.000 0.262 16 E C -1.151 175.400 176.600 -0.083 0.000 0.883 16 E CA -0.583 55.758 56.400 -0.099 0.000 0.748 16 E CB 1.311 30.968 29.700 -0.072 0.000 1.140 16 E HN 0.401 nan 8.360 nan 0.000 0.417 17 V N 0.736 120.595 119.914 -0.091 0.000 3.181 17 V HA 0.746 4.866 4.120 -0.000 0.000 0.314 17 V C -0.570 175.485 176.094 -0.065 0.000 1.173 17 V CA -0.897 61.358 62.300 -0.075 0.000 1.052 17 V CB 2.094 33.866 31.823 -0.084 0.000 1.123 17 V HN 0.522 nan 8.190 nan 0.000 0.454 18 E N 0.418 120.586 120.200 -0.054 0.000 2.293 18 E HA 0.449 4.799 4.350 -0.000 0.000 0.270 18 E C -2.379 174.195 176.600 -0.044 0.000 0.879 18 E CA -2.048 54.325 56.400 -0.046 0.000 0.756 18 E CB 2.172 31.851 29.700 -0.035 0.000 1.208 18 E HN 0.433 nan 8.360 nan 0.000 0.428 19 P HA -0.178 nan 4.420 nan 0.000 0.217 19 P C 0.923 178.204 177.300 -0.033 0.000 1.148 19 P CA 1.501 64.577 63.100 -0.040 0.000 0.834 19 P CB 0.267 31.946 31.700 -0.034 0.000 0.783 20 S N -3.001 112.682 115.700 -0.028 0.000 2.575 20 S HA 0.055 4.525 4.470 -0.000 0.000 0.215 20 S C 0.564 175.153 174.600 -0.019 0.000 0.966 20 S CA -0.237 57.949 58.200 -0.024 0.000 0.911 20 S CB -0.673 62.514 63.200 -0.021 0.000 0.780 20 S HN 0.051 nan 8.310 nan 0.000 0.514 21 D N 3.964 124.351 120.400 -0.021 0.000 2.443 21 D HA 0.200 4.840 4.640 -0.000 0.000 0.239 21 D C 0.806 177.104 176.300 -0.004 0.000 1.136 21 D CA 0.537 54.528 54.000 -0.017 0.000 0.879 21 D CB 1.095 41.880 40.800 -0.025 0.000 1.195 21 D HN 0.445 nan 8.370 nan 0.000 0.443 22 T N -0.851 113.704 114.554 0.002 0.000 2.816 22 T HA 0.199 4.549 4.350 -0.000 0.000 0.282 22 T C 1.725 176.440 174.700 0.025 0.000 0.993 22 T CA -0.859 61.252 62.100 0.018 0.000 0.994 22 T CB 0.788 69.665 68.868 0.015 0.000 1.025 22 T HN 0.124 nan 8.240 nan 0.000 0.529 23 I N 0.219 120.819 120.570 0.050 0.000 2.394 23 I HA -0.061 4.109 4.170 -0.000 0.000 0.251 23 I C 2.575 178.705 176.117 0.021 0.000 1.136 23 I CA 1.165 62.490 61.300 0.042 0.000 1.425 23 I CB -1.404 36.639 38.000 0.073 0.000 1.079 23 I HN 0.861 nan 8.210 nan 0.000 0.425 24 E N 1.132 121.345 120.200 0.022 0.000 2.049 24 E HA -0.267 4.083 4.350 -0.000 0.000 0.198 24 E C 1.929 178.532 176.600 0.004 0.000 1.007 24 E CA 1.528 57.936 56.400 0.012 0.000 0.809 24 E CB 0.061 29.768 29.700 0.012 0.000 0.749 24 E HN 0.452 nan 8.360 nan 0.000 0.450 25 N N 0.185 118.886 118.700 0.002 0.000 2.036 25 N HA -0.178 4.562 4.740 -0.000 0.000 0.195 25 N C 1.953 177.457 175.510 -0.010 0.000 1.037 25 N CA 1.332 54.379 53.050 -0.005 0.000 0.855 25 N CB -0.694 37.788 38.487 -0.009 0.000 1.033 25 N HN 0.044 nan 8.380 nan 0.000 0.423 26 V N 1.438 121.345 119.914 -0.012 0.000 2.392 26 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 26 V C 2.179 178.263 176.094 -0.016 0.000 1.059 26 V CA 1.556 63.843 62.300 -0.021 0.000 1.051 26 V CB -0.375 31.431 31.823 -0.029 0.000 0.658 26 V HN 0.344 nan 8.190 nan 0.000 0.455 27 K N 0.090 120.486 120.400 -0.008 0.000 2.103 27 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 27 K C 2.290 178.888 176.600 -0.004 0.000 1.052 27 K CA 1.271 57.556 56.287 -0.004 0.000 0.945 27 K CB -0.363 32.138 32.500 0.001 0.000 0.722 27 K HN 0.465 nan 8.250 nan 0.000 0.443 28 A N 1.807 124.625 122.820 -0.004 0.000 1.972 28 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 28 A C 1.801 179.380 177.584 -0.007 0.000 1.169 28 A CA 1.384 53.418 52.037 -0.004 0.000 0.635 28 A CB -0.204 18.794 19.000 -0.004 0.000 0.810 28 A HN 0.178 nan 8.150 nan 0.000 0.446 29 K N -0.412 119.981 120.400 -0.011 0.000 2.057 29 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 29 K C 1.782 178.375 176.600 -0.012 0.000 1.050 29 K CA 1.368 57.646 56.287 -0.015 0.000 0.935 29 K CB -0.356 32.130 32.500 -0.023 0.000 0.715 29 K HN 0.514 nan 8.250 nan 0.000 0.439 30 I N 1.558 122.122 120.570 -0.010 0.000 2.118 30 I HA -0.375 3.795 4.170 -0.000 0.000 0.241 30 I C 2.892 179.009 176.117 -0.001 0.000 1.070 30 I CA 1.494 62.792 61.300 -0.004 0.000 1.327 30 I CB -0.384 37.615 38.000 -0.001 0.000 1.034 30 I HN 0.295 nan 8.210 nan 0.000 0.405 31 Q N 0.960 120.760 119.800 -0.001 0.000 2.112 31 Q HA -0.284 4.056 4.340 -0.000 0.000 0.206 31 Q C 1.669 177.669 176.000 -0.000 0.000 0.987 31 Q CA 2.248 58.052 55.803 0.001 0.000 0.858 31 Q CB -0.039 28.699 28.738 0.001 0.000 0.905 31 Q HN 0.465 nan 8.270 nan 0.000 0.420 32 D N -0.016 120.383 120.400 -0.002 0.000 2.178 32 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 32 D C 1.601 177.900 176.300 -0.002 0.000 0.974 32 D CA 1.319 55.318 54.000 -0.003 0.000 0.841 32 D CB -0.030 40.766 40.800 -0.006 0.000 0.953 32 D HN 0.294 nan 8.370 nan 0.000 0.478 33 K N -0.004 120.395 120.400 -0.002 0.000 2.284 33 K HA 0.016 4.336 4.320 -0.000 0.000 0.198 33 K C 1.225 177.827 176.600 0.004 0.000 1.048 33 K CA 0.728 57.014 56.287 -0.000 0.000 0.987 33 K CB 0.605 33.103 32.500 -0.003 0.000 0.800 33 K HN -0.157 nan 8.250 nan 0.000 0.486 34 E N -1.257 118.945 120.200 0.005 0.000 2.606 34 E HA 0.136 4.486 4.350 -0.000 0.000 0.224 34 E C 0.432 177.036 176.600 0.007 0.000 0.930 34 E CA 0.596 57.001 56.400 0.008 0.000 1.125 34 E CB 1.505 31.212 29.700 0.011 0.000 1.123 34 E HN 0.383 nan 8.360 nan 0.000 0.522 35 G N 2.476 111.279 108.800 0.005 0.000 2.160 35 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.251 35 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.251 35 G C 0.297 175.200 174.900 0.005 0.000 1.008 35 G CA 0.325 45.427 45.100 0.004 0.000 0.724 35 G HN 0.247 nan 8.290 nan 0.000 0.514 36 I N 1.683 122.257 120.570 0.006 0.000 2.312 36 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 36 I C -1.781 174.339 176.117 0.006 0.000 1.031 36 I CA -2.295 59.009 61.300 0.007 0.000 1.293 36 I CB 1.077 39.082 38.000 0.009 0.000 1.403 36 I HN -0.113 nan 8.210 nan 0.000 0.484 37 P HA 0.130 nan 4.420 nan 0.000 0.269 37 P C -2.163 175.141 177.300 0.005 0.000 1.215 37 P CA -1.270 61.833 63.100 0.005 0.000 0.780 37 P CB 0.096 31.799 31.700 0.005 0.000 0.898 38 P HA -0.125 nan 4.420 nan 0.000 0.217 38 P C 0.820 178.124 177.300 0.007 0.000 1.151 38 P CA 1.360 64.463 63.100 0.006 0.000 0.828 38 P CB -0.085 31.618 31.700 0.005 0.000 0.788 39 D N -0.259 120.145 120.400 0.007 0.000 2.190 39 D HA -0.186 4.454 4.640 -0.000 0.000 0.200 39 D C 1.782 178.086 176.300 0.008 0.000 0.992 39 D CA 1.157 55.162 54.000 0.007 0.000 0.854 39 D CB -0.478 40.326 40.800 0.007 0.000 0.936 39 D HN 0.344 nan 8.370 nan 0.000 0.462 40 Q N -0.292 119.513 119.800 0.008 0.000 2.451 40 Q HA 0.034 4.374 4.340 -0.000 0.000 0.206 40 Q C 0.159 176.165 176.000 0.010 0.000 0.947 40 Q CA 0.309 56.117 55.803 0.008 0.000 0.937 40 Q CB 0.285 29.027 28.738 0.008 0.000 1.025 40 Q HN 0.394 nan 8.270 nan 0.000 0.511 41 Q N 0.941 120.747 119.800 0.010 0.000 2.290 41 Q HA 0.385 4.725 4.340 -0.000 0.000 0.259 41 Q C -0.683 175.324 176.000 0.011 0.000 0.941 41 Q CA -0.289 55.520 55.803 0.011 0.000 0.912 41 Q CB 1.693 30.436 28.738 0.009 0.000 1.244 41 Q HN -0.012 nan 8.270 nan 0.000 0.441 42 R N 3.808 124.316 120.500 0.014 0.000 2.451 42 R HA 0.433 4.773 4.340 -0.000 0.000 0.307 42 R C -1.571 174.739 176.300 0.017 0.000 0.965 42 R CA -0.399 55.708 56.100 0.013 0.000 0.865 42 R CB 0.737 31.044 30.300 0.013 0.000 1.174 42 R HN 0.609 nan 8.270 nan 0.000 0.455 43 L N 5.994 127.220 121.223 0.005 0.000 2.317 43 L HA 0.575 4.915 4.340 -0.000 0.000 0.281 43 L C -0.355 176.513 176.870 -0.002 0.000 1.024 43 L CA -0.844 53.999 54.840 0.005 0.000 0.810 43 L CB 1.881 43.926 42.059 -0.022 0.000 1.240 43 L HN 0.554 nan 8.230 nan 0.000 0.427 44 I N 2.598 123.197 120.570 0.049 0.000 2.498 44 I HA 0.424 4.594 4.170 -0.000 0.000 0.290 44 I C -1.168 175.036 176.117 0.145 0.000 1.032 44 I CA -0.451 60.889 61.300 0.067 0.000 1.073 44 I CB 2.254 40.317 38.000 0.105 0.000 1.251 44 I HN 0.338 nan 8.210 nan 0.000 0.426 45 F N 5.138 125.034 119.950 -0.091 0.000 2.578 45 F HA 0.662 5.189 4.527 -0.000 0.000 0.311 45 F C 0.631 176.421 175.800 -0.017 0.000 1.094 45 F CA -0.540 57.422 58.000 -0.063 0.000 0.923 45 F CB 1.995 40.921 39.000 -0.123 0.000 1.230 45 F HN 0.652 nan 8.300 nan 0.000 0.450 46 A N 3.447 125.810 122.820 -0.762 0.000 2.748 46 A HA 0.119 4.439 4.320 -0.000 0.000 0.297 46 A C 1.513 178.992 177.584 -0.176 0.000 1.508 46 A CA 1.662 53.390 52.037 -0.516 0.000 0.799 46 A CB -2.252 16.437 19.000 -0.519 0.000 1.011 46 A HN 2.711 nan 8.150 nan 0.000 0.500 47 G N -2.312 106.425 108.800 -0.104 0.000 2.143 47 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 47 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 47 G C -0.106 174.785 174.900 -0.014 0.000 0.991 47 G CA 0.939 46.012 45.100 -0.045 0.000 0.689 47 G HN 1.220 nan 8.290 nan 0.000 0.522 48 K N 0.059 120.455 120.400 -0.008 0.000 2.371 48 K HA 0.418 4.738 4.320 -0.000 0.000 0.251 48 K C 0.002 176.585 176.600 -0.028 0.000 0.934 48 K CA -0.762 55.530 56.287 0.010 0.000 0.798 48 K CB 1.634 34.171 32.500 0.062 0.000 1.204 48 K HN 0.360 nan 8.250 nan 0.000 0.427 49 Q N 2.299 122.092 119.800 -0.011 0.000 2.281 49 Q HA 0.211 4.551 4.340 -0.000 0.000 0.267 49 Q C -0.120 175.836 176.000 -0.074 0.000 1.053 49 Q CA -0.125 55.661 55.803 -0.028 0.000 0.905 49 Q CB 0.303 29.044 28.738 0.004 0.000 1.195 49 Q HN 0.302 nan 8.270 nan 0.000 0.398 50 L N 3.071 124.183 121.223 -0.184 0.000 2.455 50 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 50 L C 0.520 177.388 176.870 -0.004 0.000 1.174 50 L CA 0.334 54.993 54.840 -0.303 0.000 0.869 50 L CB 0.030 41.865 42.059 -0.374 0.000 1.130 50 L HN 0.506 nan 8.230 nan 0.000 0.474 51 E N 1.837 122.149 120.200 0.186 0.000 2.266 51 E HA 0.055 4.405 4.350 -0.000 0.000 0.277 51 E C -0.093 176.587 176.600 0.133 0.000 1.018 51 E CA -0.762 55.729 56.400 0.152 0.000 0.840 51 E CB 1.525 31.321 29.700 0.160 0.000 1.082 51 E HN 0.500 nan 8.360 nan 0.000 0.395 52 D N 2.306 122.752 120.400 0.077 0.000 2.149 52 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 52 D C 1.767 178.100 176.300 0.055 0.000 0.990 52 D CA 1.257 55.290 54.000 0.056 0.000 0.839 52 D CB -0.151 40.671 40.800 0.035 0.000 0.948 52 D HN 0.693 nan 8.370 nan 0.000 0.460 53 G N -0.052 108.779 108.800 0.053 0.000 2.464 53 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 53 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 53 G C 0.902 175.820 174.900 0.030 0.000 1.138 53 G CA -0.043 45.077 45.100 0.033 0.000 0.793 53 G HN 0.182 nan 8.290 nan 0.000 0.539 54 R N 0.103 120.635 120.500 0.053 0.000 2.580 54 R HA 0.481 4.821 4.340 -0.000 0.000 0.267 54 R C 0.275 176.595 176.300 0.034 0.000 1.125 54 R CA 0.081 56.183 56.100 0.003 0.000 1.188 54 R CB 0.302 30.552 30.300 -0.083 0.000 1.155 54 R HN 0.213 nan 8.270 nan 0.000 0.586 55 T N -2.285 112.249 114.554 -0.032 0.000 2.952 55 T HA 0.289 4.639 4.350 -0.000 0.000 0.286 55 T C 1.510 176.240 174.700 0.050 0.000 1.024 55 T CA -0.947 61.156 62.100 0.005 0.000 1.029 55 T CB 0.886 69.736 68.868 -0.030 0.000 1.094 55 T HN 0.421 nan 8.240 nan 0.000 0.515 56 L N 0.819 122.070 121.223 0.047 0.000 2.013 56 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 56 L C 3.107 179.985 176.870 0.013 0.000 1.073 56 L CA 1.695 56.557 54.840 0.037 0.000 0.753 56 L CB -0.826 41.207 42.059 -0.044 0.000 0.890 56 L HN 0.863 nan 8.230 nan 0.000 0.432 57 S N -0.391 115.296 115.700 -0.023 0.000 2.370 57 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 57 S C 1.580 176.149 174.600 -0.052 0.000 1.033 57 S CA 1.568 59.747 58.200 -0.034 0.000 1.011 57 S CB -0.276 62.902 63.200 -0.037 0.000 0.852 57 S HN 0.412 nan 8.310 nan 0.000 0.457 58 D N -0.273 120.055 120.400 -0.120 0.000 2.228 58 D HA -0.096 4.544 4.640 -0.000 0.000 0.203 58 D C 0.616 176.754 176.300 -0.269 0.000 0.988 58 D CA 1.116 54.968 54.000 -0.246 0.000 0.864 58 D CB -0.173 40.373 40.800 -0.424 0.000 0.928 58 D HN 0.580 nan 8.370 nan 0.000 0.469 59 Y N -0.386 119.922 120.300 0.013 0.000 2.555 59 Y HA 0.162 4.712 4.550 0.000 0.000 0.259 59 Y C 0.131 176.088 175.900 0.095 0.000 1.179 59 Y CA -0.461 57.683 58.100 0.073 0.000 1.230 59 Y CB -0.531 37.976 38.460 0.077 0.000 1.146 59 Y HN -0.162 nan 8.280 nan 0.000 0.526 60 N N 0.368 119.146 118.700 0.130 0.000 2.721 60 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 60 N C -0.923 174.600 175.510 0.023 0.000 1.072 60 N CA 0.493 53.603 53.050 0.101 0.000 0.710 60 N CB -1.478 37.107 38.487 0.163 0.000 0.993 60 N HN 0.328 nan 8.380 nan 0.000 0.547 61 I N 1.097 121.573 120.570 -0.157 0.000 2.352 61 I HA 0.116 4.286 4.170 -0.000 0.000 0.290 61 I C 0.812 176.811 176.117 -0.196 0.000 1.036 61 I CA -0.056 60.993 61.300 -0.419 0.000 1.336 61 I CB 0.668 38.325 38.000 -0.571 0.000 1.407 61 I HN 0.211 nan 8.210 nan 0.000 0.497 62 Q N 5.880 125.595 119.800 -0.143 0.000 2.683 62 Q HA 0.441 4.781 4.340 -0.000 0.000 0.302 62 Q C -1.020 174.945 176.000 -0.059 0.000 1.042 62 Q CA -1.373 54.389 55.803 -0.068 0.000 0.773 62 Q CB 1.257 29.986 28.738 -0.015 0.000 1.508 62 Q HN 0.485 nan 8.270 nan 0.000 0.459 63 K N 0.597 120.973 120.400 -0.041 0.000 2.484 63 K HA -0.031 4.289 4.320 -0.000 0.000 0.280 63 K C -0.512 176.090 176.600 0.004 0.000 1.013 63 K CA 0.494 56.755 56.287 -0.044 0.000 1.029 63 K CB 0.361 32.841 32.500 -0.034 0.000 0.902 63 K HN 0.732 nan 8.250 nan 0.000 0.481 64 E N -0.278 119.927 120.200 0.008 0.000 4.129 64 E HA -0.150 4.200 4.350 -0.000 0.000 0.354 64 E C -0.788 175.937 176.600 0.209 0.000 0.673 64 E CA 0.921 57.421 56.400 0.166 0.000 1.347 64 E CB -1.786 28.011 29.700 0.162 0.000 1.722 64 E HN 0.738 nan 8.360 nan 0.000 0.410 65 S N 1.019 116.779 115.700 0.099 0.000 2.562 65 S HA 0.249 4.719 4.470 -0.000 0.000 0.281 65 S C 0.312 175.019 174.600 0.179 0.000 1.333 65 S CA 0.399 58.678 58.200 0.131 0.000 1.052 65 S CB 1.016 64.169 63.200 -0.078 0.000 0.884 65 S HN 0.149 nan 8.310 nan 0.000 0.506 66 T N 4.389 119.085 114.554 0.236 0.000 2.772 66 T HA 0.447 4.797 4.350 -0.000 0.000 0.288 66 T C -0.577 174.133 174.700 0.016 0.000 0.994 66 T CA -0.555 61.620 62.100 0.125 0.000 0.951 66 T CB 0.421 69.311 68.868 0.035 0.000 0.933 66 T HN 0.161 nan 8.240 nan 0.000 0.447 67 L N 3.358 124.555 121.223 -0.044 0.000 2.360 67 L HA 0.471 4.811 4.340 -0.000 0.000 0.271 67 L C 0.133 176.863 176.870 -0.234 0.000 1.057 67 L CA -0.464 54.336 54.840 -0.068 0.000 0.803 67 L CB 0.623 42.666 42.059 -0.027 0.000 1.207 67 L HN 0.661 nan 8.230 nan 0.000 0.445 68 H N 1.876 121.001 119.070 0.092 0.000 2.466 68 H HA 0.578 5.134 4.556 -0.000 0.000 0.338 68 H C -0.915 174.432 175.328 0.033 0.000 1.091 68 H CA -0.681 55.398 56.048 0.052 0.000 1.207 68 H CB 1.737 31.518 29.762 0.032 0.000 1.466 68 H HN 0.336 nan 8.280 nan 0.000 0.493 69 L N 4.533 125.840 121.223 0.140 0.000 2.294 69 L HA 0.377 4.717 4.340 -0.000 0.000 0.283 69 L C -1.269 175.640 176.870 0.065 0.000 1.015 69 L CA -0.601 54.285 54.840 0.077 0.000 0.831 69 L CB 0.932 43.024 42.059 0.054 0.000 1.217 69 L HN 0.446 nan 8.230 nan 0.000 0.420 70 V N 6.708 126.651 119.914 0.049 0.000 2.364 70 V HA 0.315 4.434 4.120 -0.000 0.000 0.272 70 V C 0.372 176.480 176.094 0.023 0.000 1.036 70 V CA -0.524 61.795 62.300 0.031 0.000 0.880 70 V CB 1.198 33.035 31.823 0.022 0.000 0.991 70 V HN 0.604 nan 8.190 nan 0.000 0.460 71 L N 6.778 128.013 121.223 0.020 0.000 2.367 71 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 71 L C 0.388 177.264 176.870 0.011 0.000 1.129 71 L CA -0.147 54.702 54.840 0.015 0.000 0.839 71 L CB 0.471 42.539 42.059 0.014 0.000 1.133 71 L HN 0.583 nan 8.230 nan 0.000 0.453 72 R N 4.780 125.286 120.500 0.010 0.000 2.360 72 R HA 0.724 5.064 4.340 -0.000 0.000 0.318 72 R C -1.430 174.875 176.300 0.007 0.000 0.950 72 R CA -0.827 55.278 56.100 0.008 0.000 0.837 72 R CB 1.808 32.112 30.300 0.008 0.000 1.165 72 R HN 0.303 nan 8.270 nan 0.000 0.458 73 L N 1.997 123.223 121.223 0.006 0.000 2.905 73 L HA 0.317 4.657 4.340 -0.000 0.000 0.260 73 L C -1.449 175.424 176.870 0.004 0.000 0.933 73 L CA -0.198 54.645 54.840 0.005 0.000 1.034 73 L CB 1.477 43.539 42.059 0.006 0.000 1.550 73 L HN 0.619 nan 8.230 nan 0.000 0.480 74 R N 2.353 122.856 120.500 0.004 0.000 2.873 74 R HA 0.984 5.324 4.340 -0.000 0.000 0.264 74 R C -0.405 175.897 176.300 0.003 0.000 1.026 74 R CA -0.683 55.419 56.100 0.003 0.000 1.002 74 R CB 2.282 32.584 30.300 0.003 0.000 1.174 74 R HN 0.821 nan 8.270 nan 0.000 0.488 75 G N 0.000 108.801 108.800 0.002 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 45.101 45.100 0.002 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925