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_H 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 0.000 176.300 176.300 0.000 0.000 0.000 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.000 1 M CB 0.000 32.599 32.600 -0.002 0.000 0.000 2 Q N 1.627 121.429 119.800 0.004 0.000 2.430 2 Q HA 0.722 5.062 4.340 -0.000 0.000 0.253 2 Q C -1.062 174.955 176.000 0.029 0.000 0.945 2 Q CA -0.628 55.184 55.803 0.016 0.000 0.964 2 Q CB 1.858 30.610 28.738 0.023 0.000 1.460 2 Q HN 0.524 nan 8.270 nan 0.000 0.428 3 I N -1.294 119.297 120.570 0.035 0.000 3.709 3 I HA 0.799 4.969 4.170 -0.000 0.000 0.274 3 I C -0.861 175.347 176.117 0.151 0.000 1.240 3 I CA -1.521 59.816 61.300 0.062 0.000 1.076 3 I CB 1.324 39.330 38.000 0.010 0.000 1.389 3 I HN 0.652 nan 8.210 nan 0.000 0.529 4 F N 1.602 121.531 119.950 -0.034 0.000 3.164 4 F HA 0.541 5.068 4.527 -0.000 0.000 0.375 4 F C -1.584 174.184 175.800 -0.053 0.000 1.257 4 F CA -0.451 57.528 58.000 -0.035 0.000 1.171 4 F CB 1.261 40.246 39.000 -0.026 0.000 1.588 4 F HN 0.096 nan 8.300 nan 0.000 0.604 5 V N 6.209 125.923 119.914 -0.334 0.000 2.328 5 V HA 0.399 4.519 4.120 -0.000 0.000 0.278 5 V C -0.204 175.666 176.094 -0.372 0.000 1.021 5 V CA -0.701 61.447 62.300 -0.254 0.000 0.838 5 V CB 1.373 33.112 31.823 -0.139 0.000 0.999 5 V HN 0.639 nan 8.190 nan 0.000 0.447 6 K N 3.179 123.384 120.400 -0.326 0.000 2.156 6 K HA 0.711 5.031 4.320 -0.000 0.000 0.254 6 K C -0.008 176.521 176.600 -0.118 0.000 0.950 6 K CA -0.392 55.741 56.287 -0.257 0.000 0.849 6 K CB 1.924 34.309 32.500 -0.193 0.000 1.100 6 K HN 0.813 nan 8.250 nan 0.000 0.434 7 T N 0.020 114.536 114.554 -0.063 0.000 2.952 7 T HA 0.325 4.675 4.350 -0.000 0.000 0.286 7 T C 1.071 175.790 174.700 0.031 0.000 1.024 7 T CA -0.920 61.179 62.100 -0.002 0.000 1.029 7 T CB 0.792 69.649 68.868 -0.019 0.000 1.094 7 T HN 0.553 nan 8.240 nan 0.000 0.515 8 L N 1.424 122.675 121.223 0.047 0.000 2.675 8 L HA 0.134 4.474 4.340 -0.000 0.000 0.239 8 L C 1.979 178.864 176.870 0.025 0.000 1.151 8 L CA 0.619 55.487 54.840 0.047 0.000 0.905 8 L CB -0.719 41.365 42.059 0.042 0.000 1.057 8 L HN 1.011 nan 8.230 nan 0.000 0.435 9 T N -5.226 109.337 114.554 0.014 0.000 3.084 9 T HA 0.305 4.655 4.350 -0.000 0.000 0.270 9 T C 1.188 175.890 174.700 0.004 0.000 1.008 9 T CA 0.321 62.425 62.100 0.007 0.000 0.900 9 T CB 0.923 69.791 68.868 0.001 0.000 1.084 9 T HN 0.304 nan 8.240 nan 0.000 0.538 10 G N 1.391 110.194 108.800 0.005 0.000 2.140 10 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.211 10 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.211 10 G C -0.268 174.626 174.900 -0.009 0.000 1.013 10 G CA 0.083 45.185 45.100 0.004 0.000 0.705 10 G HN 0.829 nan 8.290 nan 0.000 0.508 11 K N 0.452 120.837 120.400 -0.025 0.000 2.426 11 K HA 0.666 4.986 4.320 -0.000 0.000 0.254 11 K C -0.449 176.099 176.600 -0.087 0.000 0.936 11 K CA -0.469 55.792 56.287 -0.045 0.000 0.801 11 K CB 1.405 33.881 32.500 -0.039 0.000 1.139 11 K HN 0.037 nan 8.250 nan 0.000 0.424 12 T N 4.553 119.038 114.554 -0.116 0.000 2.888 12 T HA 0.554 4.904 4.350 -0.000 0.000 0.284 12 T C -0.258 174.301 174.700 -0.234 0.000 1.017 12 T CA -0.729 61.229 62.100 -0.236 0.000 1.022 12 T CB 0.656 69.359 68.868 -0.276 0.000 1.013 12 T HN 0.631 nan 8.240 nan 0.000 0.465 13 I N -1.308 119.069 120.570 -0.322 0.000 3.322 13 I HA 0.825 4.995 4.170 -0.000 0.000 0.313 13 I C -1.027 174.933 176.117 -0.261 0.000 1.129 13 I CA -0.982 60.185 61.300 -0.223 0.000 0.963 13 I CB 2.642 40.551 38.000 -0.152 0.000 1.273 13 I HN 0.398 nan 8.210 nan 0.000 0.473 14 T N 4.147 118.622 114.554 -0.132 0.000 3.008 14 T HA 0.454 4.804 4.350 -0.000 0.000 0.328 14 T C -0.558 174.119 174.700 -0.039 0.000 1.020 14 T CA -0.358 61.701 62.100 -0.068 0.000 1.043 14 T CB 0.743 69.609 68.868 -0.003 0.000 1.010 14 T HN 0.266 nan 8.240 nan 0.000 0.466 15 L N 2.667 123.868 121.223 -0.037 0.000 2.360 15 L HA 0.582 4.922 4.340 -0.000 0.000 0.271 15 L C 0.355 177.221 176.870 -0.007 0.000 1.057 15 L CA -0.370 54.456 54.840 -0.024 0.000 0.803 15 L CB 1.288 43.329 42.059 -0.030 0.000 1.207 15 L HN 0.601 nan 8.230 nan 0.000 0.445 16 E N 2.723 122.919 120.200 -0.006 0.000 2.325 16 E HA 0.412 4.762 4.350 -0.000 0.000 0.248 16 E C -0.564 176.033 176.600 -0.005 0.000 0.912 16 E CA -0.105 56.294 56.400 -0.002 0.000 0.782 16 E CB 2.071 31.772 29.700 0.001 0.000 1.264 16 E HN 0.437 nan 8.360 nan 0.000 0.417 17 V N -0.244 119.666 119.914 -0.006 0.000 5.269 17 V HA 0.704 4.824 4.120 -0.000 0.000 0.294 17 V C -0.663 175.426 176.094 -0.009 0.000 1.520 17 V CA -0.822 61.473 62.300 -0.008 0.000 0.796 17 V CB 1.730 33.548 31.823 -0.009 0.000 1.354 17 V HN 0.597 nan 8.190 nan 0.000 0.438 18 E N -1.804 118.389 120.200 -0.011 0.000 2.389 18 E HA 0.367 4.717 4.350 -0.000 0.000 0.281 18 E C -2.859 173.731 176.600 -0.016 0.000 1.072 18 E CA -1.514 54.878 56.400 -0.013 0.000 0.845 18 E CB 1.285 30.979 29.700 -0.010 0.000 1.239 18 E HN 0.247 nan 8.360 nan 0.000 0.434 19 P HA -0.357 nan 4.420 nan 0.000 0.224 19 P C 1.379 178.667 177.300 -0.020 0.000 1.154 19 P CA 2.627 65.713 63.100 -0.023 0.000 0.868 19 P CB -0.024 31.663 31.700 -0.022 0.000 0.782 20 S N -2.607 113.083 115.700 -0.016 0.000 2.423 20 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 20 S C 0.892 175.485 174.600 -0.012 0.000 1.014 20 S CA 0.545 58.736 58.200 -0.014 0.000 0.965 20 S CB -0.866 62.327 63.200 -0.011 0.000 0.785 20 S HN 0.106 nan 8.310 nan 0.000 0.495 21 D N 1.949 122.344 120.400 -0.009 0.000 2.345 21 D HA 0.379 5.019 4.640 -0.000 0.000 0.247 21 D C 0.019 176.320 176.300 0.001 0.000 1.108 21 D CA 0.285 54.282 54.000 -0.004 0.000 0.894 21 D CB 1.190 41.988 40.800 -0.004 0.000 1.203 21 D HN 0.196 nan 8.370 nan 0.000 0.430 22 T N 3.168 117.726 114.554 0.007 0.000 2.816 22 T HA 0.141 4.491 4.350 -0.000 0.000 0.282 22 T C 1.682 176.404 174.700 0.036 0.000 0.993 22 T CA -0.809 61.302 62.100 0.020 0.000 0.994 22 T CB 0.674 69.552 68.868 0.018 0.000 1.025 22 T HN 0.251 nan 8.240 nan 0.000 0.529 23 I N 0.691 121.301 120.570 0.066 0.000 2.353 23 I HA -0.063 4.107 4.170 -0.000 0.000 0.248 23 I C 2.503 178.647 176.117 0.044 0.000 1.119 23 I CA 1.403 62.748 61.300 0.074 0.000 1.417 23 I CB -0.936 37.144 38.000 0.133 0.000 1.078 23 I HN 0.825 nan 8.210 nan 0.000 0.421 24 E N 1.130 121.355 120.200 0.041 0.000 2.204 24 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 24 E C 1.618 178.228 176.600 0.017 0.000 0.990 24 E CA 1.203 57.619 56.400 0.026 0.000 0.821 24 E CB 0.175 29.890 29.700 0.024 0.000 0.750 24 E HN 0.463 nan 8.360 nan 0.000 0.477 25 N N -0.291 118.418 118.700 0.016 0.000 2.251 25 N HA -0.088 4.652 4.740 -0.000 0.000 0.181 25 N C 1.741 177.254 175.510 0.005 0.000 1.019 25 N CA 1.017 54.072 53.050 0.008 0.000 0.862 25 N CB -0.166 38.325 38.487 0.007 0.000 0.992 25 N HN 0.003 nan 8.380 nan 0.000 0.429 26 V N 1.258 121.176 119.914 0.007 0.000 2.594 26 V HA -0.163 3.957 4.120 -0.000 0.000 0.253 26 V C 1.935 178.028 176.094 -0.003 0.000 1.069 26 V CA 1.390 63.690 62.300 -0.000 0.000 1.082 26 V CB -0.468 31.355 31.823 -0.000 0.000 0.680 26 V HN 0.299 nan 8.190 nan 0.000 0.469 27 K N 0.418 120.820 120.400 0.002 0.000 2.155 27 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 27 K C 2.285 178.884 176.600 -0.002 0.000 1.052 27 K CA 1.223 57.510 56.287 -0.000 0.000 0.948 27 K CB -0.283 32.220 32.500 0.004 0.000 0.728 27 K HN 0.473 nan 8.250 nan 0.000 0.448 28 A N 1.366 124.186 122.820 -0.001 0.000 2.014 28 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 28 A C 1.922 179.503 177.584 -0.005 0.000 1.163 28 A CA 1.240 53.276 52.037 -0.002 0.000 0.652 28 A CB -0.124 18.876 19.000 -0.000 0.000 0.808 28 A HN 0.125 nan 8.150 nan 0.000 0.449 29 K N -0.483 119.913 120.400 -0.006 0.000 2.243 29 K HA 0.174 4.494 4.320 -0.000 0.000 0.201 29 K C 1.575 178.166 176.600 -0.014 0.000 1.051 29 K CA 0.490 56.772 56.287 -0.009 0.000 0.970 29 K CB -0.144 32.350 32.500 -0.009 0.000 0.755 29 K HN 0.521 nan 8.250 nan 0.000 0.465 30 I N 0.781 121.342 120.570 -0.016 0.000 2.252 30 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 30 I C 2.618 178.724 176.117 -0.018 0.000 1.102 30 I CA 1.080 62.367 61.300 -0.021 0.000 1.385 30 I CB -0.275 37.712 38.000 -0.022 0.000 1.064 30 I HN 0.331 nan 8.210 nan 0.000 0.414 31 Q N 1.131 120.923 119.800 -0.013 0.000 2.077 31 Q HA -0.284 4.056 4.340 -0.000 0.000 0.206 31 Q C 1.652 177.646 176.000 -0.011 0.000 0.989 31 Q CA 2.329 58.126 55.803 -0.011 0.000 0.853 31 Q CB 0.023 28.757 28.738 -0.007 0.000 0.907 31 Q HN 0.460 nan 8.270 nan 0.000 0.418 32 D N -0.086 120.307 120.400 -0.011 0.000 2.117 32 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 32 D C 1.637 177.930 176.300 -0.012 0.000 0.982 32 D CA 1.211 55.205 54.000 -0.010 0.000 0.828 32 D CB -0.123 40.671 40.800 -0.009 0.000 0.967 32 D HN 0.253 nan 8.370 nan 0.000 0.464 33 K N 0.045 120.435 120.400 -0.016 0.000 2.186 33 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 33 K C 1.286 177.873 176.600 -0.022 0.000 1.052 33 K CA 0.809 57.085 56.287 -0.019 0.000 0.965 33 K CB 0.468 32.954 32.500 -0.023 0.000 0.746 33 K HN -0.119 nan 8.250 nan 0.000 0.457 34 E N -0.989 119.198 120.200 -0.023 0.000 2.465 34 E HA 0.092 4.442 4.350 -0.000 0.000 0.209 34 E C 0.511 177.100 176.600 -0.019 0.000 0.951 34 E CA 0.705 57.091 56.400 -0.024 0.000 0.997 34 E CB 1.381 31.062 29.700 -0.032 0.000 1.025 34 E HN 0.464 nan 8.360 nan 0.000 0.500 35 G N 2.187 110.978 108.800 -0.015 0.000 2.149 35 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 35 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 35 G C 0.167 175.061 174.900 -0.011 0.000 1.018 35 G CA 0.182 45.275 45.100 -0.012 0.000 0.728 35 G HN 0.202 nan 8.290 nan 0.000 0.508 36 I N 1.415 121.978 120.570 -0.012 0.000 2.306 36 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 36 I C -1.918 174.194 176.117 -0.008 0.000 1.036 36 I CA -2.410 58.884 61.300 -0.011 0.000 1.221 36 I CB 1.460 39.453 38.000 -0.013 0.000 1.385 36 I HN -0.145 nan 8.210 nan 0.000 0.472 37 P HA -0.023 nan 4.420 nan 0.000 0.264 37 P C -2.014 175.284 177.300 -0.003 0.000 1.179 37 P CA -0.673 62.425 63.100 -0.004 0.000 0.763 37 P CB 0.052 31.750 31.700 -0.003 0.000 0.806 38 P HA -0.152 nan 4.420 nan 0.000 0.220 38 P C 0.542 177.842 177.300 0.001 0.000 1.148 38 P CA 1.393 64.493 63.100 -0.000 0.000 0.803 38 P CB -0.084 31.617 31.700 0.001 0.000 0.782 39 D N -0.796 119.604 120.400 0.001 0.000 2.384 39 D HA -0.113 4.527 4.640 -0.000 0.000 0.222 39 D C 0.885 177.185 176.300 0.001 0.000 0.976 39 D CA 0.949 54.950 54.000 0.001 0.000 0.915 39 D CB -0.396 40.404 40.800 0.001 0.000 0.896 39 D HN 0.401 nan 8.370 nan 0.000 0.523 40 Q N -0.163 119.637 119.800 -0.000 0.000 2.182 40 Q HA 0.252 4.592 4.340 -0.000 0.000 0.305 40 Q C -0.492 175.508 176.000 -0.001 0.000 0.880 40 Q CA -0.110 55.693 55.803 -0.001 0.000 1.131 40 Q CB 0.808 29.545 28.738 -0.002 0.000 1.237 40 Q HN 0.144 nan 8.270 nan 0.000 0.447 41 Q N 1.002 120.802 119.800 0.000 0.000 2.414 41 Q HA 0.381 4.721 4.340 -0.000 0.000 0.256 41 Q C -0.939 175.062 176.000 0.002 0.000 0.974 41 Q CA -0.270 55.534 55.803 0.001 0.000 0.723 41 Q CB 1.891 30.629 28.738 -0.001 0.000 1.281 41 Q HN 0.109 nan 8.270 nan 0.000 0.470 42 R N 1.902 122.404 120.500 0.003 0.000 2.349 42 R HA 0.562 4.902 4.340 -0.000 0.000 0.299 42 R C -0.643 175.662 176.300 0.007 0.000 1.027 42 R CA -0.310 55.791 56.100 0.002 0.000 0.958 42 R CB 1.101 31.402 30.300 0.001 0.000 1.047 42 R HN 0.402 nan 8.270 nan 0.000 0.468 43 L N 4.236 125.459 121.223 0.000 0.000 2.386 43 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 43 L C -0.727 176.146 176.870 0.005 0.000 0.993 43 L CA -0.724 54.122 54.840 0.011 0.000 0.819 43 L CB 1.875 43.934 42.059 -0.000 0.000 1.294 43 L HN 0.502 nan 8.230 nan 0.000 0.414 44 I N 2.412 123.020 120.570 0.063 0.000 2.608 44 I HA 0.426 4.596 4.170 -0.000 0.000 0.295 44 I C -1.469 174.771 176.117 0.205 0.000 1.049 44 I CA -0.601 60.742 61.300 0.071 0.000 1.063 44 I CB 2.562 40.589 38.000 0.045 0.000 1.248 44 I HN 0.352 nan 8.210 nan 0.000 0.424 45 F N 5.314 125.238 119.950 -0.043 0.000 2.671 45 F HA 0.611 5.138 4.527 0.000 0.000 0.332 45 F C 0.454 176.254 175.800 -0.000 0.000 1.189 45 F CA -0.464 57.543 58.000 0.011 0.000 0.988 45 F CB 1.538 40.539 39.000 0.002 0.000 1.258 45 F HN 0.666 nan 8.300 nan 0.000 0.471 46 A N 3.625 126.158 122.820 -0.477 0.000 2.872 46 A HA 0.183 4.503 4.320 -0.000 0.000 0.273 46 A C 1.481 178.947 177.584 -0.198 0.000 1.442 46 A CA 1.338 53.124 52.037 -0.419 0.000 0.801 46 A CB -2.174 16.486 19.000 -0.566 0.000 1.031 46 A HN 2.698 nan 8.150 nan 0.000 0.582 47 G N -2.478 106.237 108.800 -0.143 0.000 2.142 47 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.225 47 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.225 47 G C -0.268 174.590 174.900 -0.070 0.000 1.015 47 G CA 0.858 45.898 45.100 -0.099 0.000 0.716 47 G HN 1.251 nan 8.290 nan 0.000 0.508 48 K N 0.001 120.359 120.400 -0.070 0.000 2.413 48 K HA 0.519 4.839 4.320 -0.000 0.000 0.257 48 K C 0.210 176.745 176.600 -0.109 0.000 0.946 48 K CA -0.596 55.642 56.287 -0.081 0.000 0.823 48 K CB 1.611 34.049 32.500 -0.104 0.000 1.109 48 K HN 0.232 nan 8.250 nan 0.000 0.427 49 Q N 4.819 124.566 119.800 -0.089 0.000 3.026 49 Q HA 0.159 4.499 4.340 -0.000 0.000 0.258 49 Q C -0.532 175.393 176.000 -0.124 0.000 1.388 49 Q CA -0.211 55.545 55.803 -0.079 0.000 1.000 49 Q CB -0.344 28.370 28.738 -0.040 0.000 1.634 49 Q HN 0.562 nan 8.270 nan 0.000 0.571 50 L N 1.748 122.826 121.223 -0.242 0.000 2.749 50 L HA -0.169 4.171 4.340 -0.000 0.000 0.313 50 L C 0.711 177.524 176.870 -0.096 0.000 1.251 50 L CA 0.690 55.293 54.840 -0.394 0.000 0.867 50 L CB 0.023 41.869 42.059 -0.354 0.000 1.122 50 L HN 0.460 nan 8.230 nan 0.000 0.513 51 E N 1.877 122.126 120.200 0.081 0.000 2.301 51 E HA 0.049 4.399 4.350 -0.000 0.000 0.275 51 E C 0.391 177.071 176.600 0.132 0.000 1.030 51 E CA -0.404 56.086 56.400 0.150 0.000 0.852 51 E CB 1.371 31.205 29.700 0.224 0.000 1.060 51 E HN 0.447 nan 8.360 nan 0.000 0.401 52 D N 2.275 122.722 120.400 0.078 0.000 2.108 52 D HA -0.129 4.511 4.640 -0.000 0.000 0.190 52 D C 0.818 177.157 176.300 0.065 0.000 0.995 52 D CA 1.398 55.433 54.000 0.059 0.000 0.834 52 D CB -0.115 40.708 40.800 0.038 0.000 0.967 52 D HN 0.565 nan 8.370 nan 0.000 0.446 53 G N 0.017 108.852 108.800 0.058 0.000 3.636 53 G HA2 0.346 4.306 3.960 -0.000 0.000 0.260 53 G HA3 0.346 4.306 3.960 -0.000 0.000 0.260 53 G C -0.090 174.834 174.900 0.039 0.000 1.014 53 G CA -0.227 44.898 45.100 0.042 0.000 1.797 53 G HN -0.005 nan 8.290 nan 0.000 0.637 54 R N 0.704 121.238 120.500 0.055 0.000 2.523 54 R HA 0.254 4.594 4.340 -0.000 0.000 0.278 54 R C 0.188 176.490 176.300 0.003 0.000 1.150 54 R CA -0.561 55.541 56.100 0.003 0.000 0.987 54 R CB 1.424 31.707 30.300 -0.028 0.000 1.232 54 R HN 0.412 nan 8.270 nan 0.000 0.424 55 T N 0.716 115.243 114.554 -0.045 0.000 2.856 55 T HA -0.022 4.328 4.350 -0.000 0.000 0.329 55 T C 1.546 176.228 174.700 -0.031 0.000 1.094 55 T CA -0.274 61.807 62.100 -0.032 0.000 1.112 55 T CB 0.400 69.240 68.868 -0.047 0.000 1.009 55 T HN 0.519 nan 8.240 nan 0.000 0.550 56 L N 0.162 121.392 121.223 0.013 0.000 2.291 56 L HA 0.186 4.526 4.340 -0.000 0.000 0.214 56 L C 2.529 179.394 176.870 -0.008 0.000 1.120 56 L CA 1.513 56.382 54.840 0.048 0.000 0.799 56 L CB -1.561 40.503 42.059 0.009 0.000 0.925 56 L HN 0.726 nan 8.230 nan 0.000 0.446 57 S N 0.002 115.677 115.700 -0.042 0.000 2.419 57 S HA -0.194 4.276 4.470 -0.000 0.000 0.233 57 S C 1.607 176.162 174.600 -0.075 0.000 1.016 57 S CA 1.392 59.564 58.200 -0.047 0.000 0.974 57 S CB -0.560 62.615 63.200 -0.042 0.000 0.786 57 S HN 0.608 nan 8.310 nan 0.000 0.492 58 D N 0.221 120.522 120.400 -0.165 0.000 2.149 58 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 58 D C 0.598 176.713 176.300 -0.308 0.000 0.990 58 D CA 1.187 55.005 54.000 -0.304 0.000 0.839 58 D CB -0.283 40.208 40.800 -0.516 0.000 0.948 58 D HN 0.587 nan 8.370 nan 0.000 0.460 59 Y N 0.140 120.461 120.300 0.036 0.000 2.583 59 Y HA 0.186 4.736 4.550 0.000 0.000 0.294 59 Y C 0.333 176.317 175.900 0.139 0.000 1.170 59 Y CA -0.486 57.676 58.100 0.103 0.000 1.265 59 Y CB -0.595 37.945 38.460 0.134 0.000 1.119 59 Y HN -0.194 nan 8.280 nan 0.000 0.522 60 N N 0.069 118.857 118.700 0.147 0.000 2.735 60 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 60 N C -0.918 174.631 175.510 0.064 0.000 1.083 60 N CA 0.450 53.578 53.050 0.131 0.000 0.703 60 N CB -1.122 37.484 38.487 0.199 0.000 1.005 60 N HN 0.202 nan 8.380 nan 0.000 0.550 61 I N 0.658 121.158 120.570 -0.117 0.000 2.576 61 I HA -0.017 4.153 4.170 -0.000 0.000 0.288 61 I C 1.254 177.282 176.117 -0.149 0.000 1.126 61 I CA 0.484 61.572 61.300 -0.354 0.000 1.362 61 I CB -0.027 37.768 38.000 -0.341 0.000 1.419 61 I HN 0.178 nan 8.210 nan 0.000 0.533 62 Q N 5.498 125.247 119.800 -0.085 0.000 2.256 62 Q HA 0.231 4.571 4.340 -0.000 0.000 0.232 62 Q C 0.079 176.066 176.000 -0.022 0.000 0.965 62 Q CA -0.414 55.383 55.803 -0.010 0.000 0.908 62 Q CB 0.847 29.616 28.738 0.053 0.000 1.209 62 Q HN 0.409 nan 8.270 nan 0.000 0.489 63 K N 1.473 121.870 120.400 -0.005 0.000 2.489 63 K HA -0.137 4.183 4.320 -0.000 0.000 0.278 63 K C -0.096 176.509 176.600 0.008 0.000 1.000 63 K CA 1.104 57.390 56.287 -0.002 0.000 1.012 63 K CB 0.120 32.621 32.500 0.002 0.000 0.903 63 K HN 0.777 nan 8.250 nan 0.000 0.485 64 E N 0.716 120.926 120.200 0.017 0.000 3.146 64 E HA -0.263 4.087 4.350 -0.000 0.000 0.277 64 E C -1.003 175.618 176.600 0.036 0.000 1.003 64 E CA 1.030 57.448 56.400 0.031 0.000 0.861 64 E CB -1.699 27.997 29.700 -0.005 0.000 1.436 64 E HN 0.401 nan 8.360 nan 0.000 0.455 65 S N 1.517 117.249 115.700 0.052 0.000 2.549 65 S HA 0.151 4.621 4.470 -0.000 0.000 0.286 65 S C 0.446 175.160 174.600 0.191 0.000 1.314 65 S CA 0.348 58.627 58.200 0.132 0.000 1.062 65 S CB 1.089 64.374 63.200 0.142 0.000 0.865 65 S HN 0.448 nan 8.310 nan 0.000 0.498 66 T N 3.084 117.785 114.554 0.245 0.000 2.814 66 T HA 0.439 4.789 4.350 -0.000 0.000 0.297 66 T C 0.179 175.062 174.700 0.305 0.000 0.956 66 T CA -0.608 61.662 62.100 0.284 0.000 1.123 66 T CB -0.045 68.936 68.868 0.190 0.000 0.902 66 T HN 0.374 nan 8.240 nan 0.000 0.528 67 L N 2.355 123.688 121.223 0.185 0.000 2.635 67 L HA 0.614 4.954 4.340 -0.000 0.000 0.250 67 L C -0.055 176.762 176.870 -0.088 0.000 1.117 67 L CA -1.285 53.653 54.840 0.162 0.000 0.834 67 L CB 1.069 43.176 42.059 0.079 0.000 1.544 67 L HN 0.789 nan 8.230 nan 0.000 0.511 68 H N -0.207 118.919 119.070 0.094 0.000 2.954 68 H HA 0.466 5.022 4.556 -0.000 0.000 0.361 68 H C -1.463 173.876 175.328 0.017 0.000 1.122 68 H CA -0.474 55.603 56.048 0.048 0.000 1.217 68 H CB 2.159 31.949 29.762 0.046 0.000 1.776 68 H HN 0.161 nan 8.280 nan 0.000 0.533 69 L N 3.866 125.149 121.223 0.099 0.000 2.343 69 L HA 0.575 4.915 4.340 -0.000 0.000 0.278 69 L C -1.414 175.483 176.870 0.046 0.000 0.996 69 L CA -0.592 54.277 54.840 0.047 0.000 0.831 69 L CB 1.212 43.272 42.059 0.000 0.000 1.232 69 L HN 0.474 nan 8.230 nan 0.000 0.413 70 V N 6.126 126.061 119.914 0.036 0.000 2.472 70 V HA 0.402 4.522 4.120 -0.000 0.000 0.290 70 V C -0.340 175.760 176.094 0.010 0.000 1.037 70 V CA -0.515 61.798 62.300 0.022 0.000 0.908 70 V CB 1.690 33.522 31.823 0.015 0.000 0.985 70 V HN 0.514 nan 8.190 nan 0.000 0.454 71 L N 5.934 127.161 121.223 0.006 0.000 2.417 71 L HA 0.419 4.759 4.340 -0.000 0.000 0.258 71 L C 0.681 177.552 176.870 0.001 0.000 1.088 71 L CA -0.105 54.736 54.840 0.002 0.000 0.975 71 L CB 0.540 42.599 42.059 -0.001 0.000 1.341 71 L HN 0.640 nan 8.230 nan 0.000 0.431 72 R N 2.299 122.800 120.500 0.001 0.000 2.351 72 R HA 0.476 4.816 4.340 -0.000 0.000 0.318 72 R C -0.699 175.600 176.300 -0.000 0.000 1.055 72 R CA -0.410 55.691 56.100 0.000 0.000 0.968 72 R CB 0.427 30.727 30.300 0.000 0.000 0.974 72 R HN 0.355 nan 8.270 nan 0.000 0.439 73 L N 2.714 123.936 121.223 -0.001 0.000 2.673 73 L HA 0.326 4.666 4.340 -0.000 0.000 0.255 73 L C -0.961 175.908 176.870 -0.001 0.000 1.015 73 L CA -0.263 54.577 54.840 -0.001 0.000 0.930 73 L CB 1.343 43.401 42.059 -0.001 0.000 1.185 73 L HN 0.670 nan 8.230 nan 0.000 0.457 74 R N 1.613 122.113 120.500 -0.001 0.000 2.583 74 R HA 0.913 5.253 4.340 -0.000 0.000 0.268 74 R C 0.115 176.415 176.300 -0.001 0.000 1.101 74 R CA -0.061 56.038 56.100 -0.001 0.000 1.180 74 R CB 1.201 31.500 30.300 -0.001 0.000 1.128 74 R HN 0.772 nan 8.270 nan 0.000 0.568 75 G N 0.000 108.800 108.800 -0.001 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 45.100 45.100 -0.001 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925