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 3nob_1_G 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 0.000 176.233 176.300 -0.111 0.000 0.000 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.000 1 M CB 0.000 32.560 32.600 -0.066 0.000 0.000 2 Q N 4.453 124.162 119.800 -0.152 0.000 2.307 2 Q HA 0.825 5.165 4.340 -0.000 0.000 0.262 2 Q C -0.979 174.809 176.000 -0.354 0.000 0.961 2 Q CA -0.853 54.802 55.803 -0.247 0.000 0.882 2 Q CB 1.959 30.528 28.738 -0.282 0.000 1.264 2 Q HN 0.826 nan 8.270 nan 0.000 0.446 3 I N -1.162 119.203 120.570 -0.341 0.000 2.947 3 I HA 0.652 4.821 4.170 -0.000 0.000 0.314 3 I C -1.039 174.787 176.117 -0.485 0.000 1.028 3 I CA -1.423 59.678 61.300 -0.332 0.000 1.077 3 I CB 1.122 39.020 38.000 -0.169 0.000 1.274 3 I HN 0.501 nan 8.210 nan 0.000 0.485 4 F N 1.836 121.757 119.950 -0.049 0.000 2.458 4 F HA 0.637 5.164 4.527 -0.000 0.000 0.330 4 F C -0.140 175.621 175.800 -0.065 0.000 1.082 4 F CA -0.923 57.048 58.000 -0.048 0.000 0.995 4 F CB 1.979 40.953 39.000 -0.042 0.000 1.170 4 F HN 0.078 nan 8.300 nan 0.000 0.478 5 V N 2.730 122.721 119.914 0.128 0.000 2.376 5 V HA 0.347 4.467 4.120 -0.000 0.000 0.287 5 V C -0.398 175.732 176.094 0.061 0.000 1.015 5 V CA -1.008 61.324 62.300 0.054 0.000 0.834 5 V CB 1.413 33.251 31.823 0.026 0.000 1.001 5 V HN 0.662 nan 8.190 nan 0.000 0.428 6 K N 3.013 123.429 120.400 0.027 0.000 2.164 6 K HA 0.711 5.031 4.320 -0.000 0.000 0.258 6 K C 0.151 176.811 176.600 0.101 0.000 0.951 6 K CA -0.383 55.936 56.287 0.054 0.000 0.844 6 K CB 1.706 34.223 32.500 0.027 0.000 1.099 6 K HN 0.832 nan 8.250 nan 0.000 0.435 7 T N 0.114 114.719 114.554 0.085 0.000 2.936 7 T HA 0.277 4.627 4.350 -0.000 0.000 0.282 7 T C 1.515 176.261 174.700 0.075 0.000 1.003 7 T CA -0.907 61.239 62.100 0.078 0.000 1.005 7 T CB 0.747 69.644 68.868 0.049 0.000 1.097 7 T HN 0.544 nan 8.240 nan 0.000 0.532 8 L N 0.763 122.017 121.223 0.051 0.000 2.187 8 L HA -0.063 4.277 4.340 -0.000 0.000 0.213 8 L C 2.927 179.809 176.870 0.021 0.000 1.100 8 L CA 1.723 56.580 54.840 0.028 0.000 0.765 8 L CB -0.903 41.162 42.059 0.010 0.000 0.904 8 L HN 1.002 nan 8.230 nan 0.000 0.437 9 T N -3.569 110.999 114.554 0.022 0.000 3.160 9 T HA 0.168 4.517 4.350 -0.000 0.000 0.257 9 T C 1.422 176.132 174.700 0.017 0.000 1.147 9 T CA 0.499 62.608 62.100 0.016 0.000 1.064 9 T CB 0.245 69.121 68.868 0.014 0.000 0.949 9 T HN 0.512 nan 8.240 nan 0.000 0.526 10 G N 0.649 109.465 108.800 0.027 0.000 2.157 10 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 10 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 10 G C -0.066 174.845 174.900 0.019 0.000 0.979 10 G CA 0.076 45.189 45.100 0.022 0.000 0.650 10 G HN 0.773 nan 8.290 nan 0.000 0.529 11 K N 1.291 121.707 120.400 0.026 0.000 2.201 11 K HA 0.707 5.027 4.320 -0.000 0.000 0.278 11 K C 0.029 176.652 176.600 0.038 0.000 1.027 11 K CA 0.147 56.451 56.287 0.027 0.000 0.909 11 K CB 0.875 33.391 32.500 0.025 0.000 1.062 11 K HN 0.107 nan 8.250 nan 0.000 0.465 12 T N 4.404 118.984 114.554 0.043 0.000 2.909 12 T HA 0.564 4.914 4.350 -0.000 0.000 0.299 12 T C -0.719 174.031 174.700 0.082 0.000 1.073 12 T CA -0.811 61.329 62.100 0.067 0.000 0.999 12 T CB 0.682 69.593 68.868 0.071 0.000 1.098 12 T HN 0.597 nan 8.240 nan 0.000 0.477 13 I N -0.364 120.263 120.570 0.095 0.000 2.689 13 I HA 0.794 4.964 4.170 -0.000 0.000 0.299 13 I C -0.043 176.124 176.117 0.084 0.000 1.059 13 I CA -0.963 60.381 61.300 0.073 0.000 1.055 13 I CB 2.364 40.385 38.000 0.035 0.000 1.243 13 I HN 0.669 nan 8.210 nan 0.000 0.425 14 T N 3.542 118.115 114.554 0.031 0.000 2.928 14 T HA 0.761 5.110 4.350 -0.000 0.000 0.284 14 T C -0.532 174.103 174.700 -0.108 0.000 1.008 14 T CA -0.705 61.338 62.100 -0.095 0.000 1.057 14 T CB 1.760 70.562 68.868 -0.111 0.000 1.018 14 T HN 0.615 nan 8.240 nan 0.000 0.493 15 L N 1.529 122.648 121.223 -0.172 0.000 2.493 15 L HA 0.417 4.757 4.340 -0.000 0.000 0.265 15 L C -0.545 176.242 176.870 -0.139 0.000 0.954 15 L CA -0.980 53.786 54.840 -0.122 0.000 0.844 15 L CB 2.427 44.429 42.059 -0.095 0.000 1.302 15 L HN 0.627 nan 8.230 nan 0.000 0.405 16 E N 3.571 123.711 120.200 -0.101 0.000 2.194 16 E HA 0.466 4.816 4.350 -0.000 0.000 0.284 16 E C -0.530 176.025 176.600 -0.074 0.000 1.035 16 E CA -0.066 56.280 56.400 -0.090 0.000 0.836 16 E CB 1.943 31.602 29.700 -0.069 0.000 1.070 16 E HN 0.383 nan 8.360 nan 0.000 0.401 17 V N -0.073 119.794 119.914 -0.078 0.000 3.160 17 V HA 0.598 4.718 4.120 -0.000 0.000 0.310 17 V C -0.359 175.702 176.094 -0.056 0.000 1.181 17 V CA -1.035 61.227 62.300 -0.064 0.000 1.047 17 V CB 2.361 34.140 31.823 -0.073 0.000 1.068 17 V HN 0.467 nan 8.190 nan 0.000 0.441 18 E N 1.203 121.376 120.200 -0.045 0.000 2.227 18 E HA 0.452 4.802 4.350 -0.000 0.000 0.268 18 E C -2.317 174.260 176.600 -0.038 0.000 0.907 18 E CA -1.977 54.400 56.400 -0.038 0.000 0.786 18 E CB 2.481 32.164 29.700 -0.030 0.000 1.191 18 E HN 0.524 nan 8.360 nan 0.000 0.411 19 P HA -0.168 nan 4.420 nan 0.000 0.221 19 P C 0.990 178.275 177.300 -0.025 0.000 1.145 19 P CA 1.181 64.261 63.100 -0.033 0.000 0.795 19 P CB 0.184 31.867 31.700 -0.028 0.000 0.775 20 S N -3.091 112.595 115.700 -0.023 0.000 2.548 20 S HA 0.053 4.523 4.470 -0.000 0.000 0.215 20 S C 0.631 175.222 174.600 -0.014 0.000 0.976 20 S CA -0.259 57.930 58.200 -0.018 0.000 0.908 20 S CB -0.692 62.497 63.200 -0.017 0.000 0.781 20 S HN -0.009 nan 8.310 nan 0.000 0.519 21 D N 3.782 124.172 120.400 -0.016 0.000 2.414 21 D HA 0.245 4.885 4.640 -0.000 0.000 0.242 21 D C 0.744 177.045 176.300 0.001 0.000 1.129 21 D CA 0.525 54.518 54.000 -0.012 0.000 0.885 21 D CB 1.243 42.031 40.800 -0.020 0.000 1.198 21 D HN 0.481 nan 8.370 nan 0.000 0.437 22 T N -0.902 113.656 114.554 0.007 0.000 2.847 22 T HA 0.196 4.546 4.350 -0.000 0.000 0.279 22 T C 1.726 176.444 174.700 0.029 0.000 0.984 22 T CA -0.864 61.251 62.100 0.024 0.000 0.988 22 T CB 0.750 69.630 68.868 0.021 0.000 1.040 22 T HN 0.105 nan 8.240 nan 0.000 0.528 23 I N 0.385 120.988 120.570 0.054 0.000 2.286 23 I HA -0.072 4.098 4.170 -0.000 0.000 0.248 23 I C 2.565 178.695 176.117 0.021 0.000 1.115 23 I CA 1.450 62.775 61.300 0.041 0.000 1.392 23 I CB -1.531 36.507 38.000 0.065 0.000 1.065 23 I HN 0.814 nan 8.210 nan 0.000 0.418 24 E N 1.625 121.839 120.200 0.024 0.000 2.110 24 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 24 E C 1.978 178.582 176.600 0.007 0.000 0.988 24 E CA 1.509 57.918 56.400 0.015 0.000 0.804 24 E CB -0.324 29.385 29.700 0.016 0.000 0.745 24 E HN 0.349 nan 8.360 nan 0.000 0.458 25 N N -0.184 118.519 118.700 0.005 0.000 2.084 25 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 25 N C 1.694 177.199 175.510 -0.007 0.000 1.030 25 N CA 1.713 54.761 53.050 -0.002 0.000 0.849 25 N CB -0.324 38.160 38.487 -0.004 0.000 1.012 25 N HN 0.145 nan 8.380 nan 0.000 0.423 26 V N 1.139 121.048 119.914 -0.009 0.000 2.407 26 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 26 V C 2.292 178.379 176.094 -0.011 0.000 1.055 26 V CA 1.560 63.850 62.300 -0.016 0.000 1.049 26 V CB -0.445 31.363 31.823 -0.023 0.000 0.662 26 V HN 0.356 nan 8.190 nan 0.000 0.455 27 K N 0.334 120.731 120.400 -0.004 0.000 2.147 27 K HA -0.088 4.231 4.320 -0.000 0.000 0.205 27 K C 2.320 178.920 176.600 -0.001 0.000 1.049 27 K CA 1.344 57.631 56.287 -0.001 0.000 0.936 27 K CB -0.375 32.127 32.500 0.004 0.000 0.722 27 K HN 0.485 nan 8.250 nan 0.000 0.446 28 A N 2.084 124.903 122.820 -0.002 0.000 1.877 28 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 28 A C 1.873 179.454 177.584 -0.005 0.000 1.186 28 A CA 1.509 53.544 52.037 -0.003 0.000 0.620 28 A CB -0.272 18.726 19.000 -0.003 0.000 0.822 28 A HN 0.194 nan 8.150 nan 0.000 0.443 29 K N -0.404 119.991 120.400 -0.009 0.000 2.147 29 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 29 K C 1.734 178.328 176.600 -0.010 0.000 1.049 29 K CA 1.381 57.660 56.287 -0.013 0.000 0.936 29 K CB -0.331 32.157 32.500 -0.020 0.000 0.722 29 K HN 0.541 nan 8.250 nan 0.000 0.446 30 I N 1.110 121.675 120.570 -0.007 0.000 2.315 30 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 30 I C 2.798 178.915 176.117 0.000 0.000 1.117 30 I CA 1.147 62.445 61.300 -0.003 0.000 1.404 30 I CB -0.247 37.754 38.000 0.000 0.000 1.071 30 I HN 0.283 nan 8.210 nan 0.000 0.419 31 Q N 1.023 120.823 119.800 0.000 0.000 2.084 31 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 31 Q C 1.651 177.651 176.000 0.000 0.000 0.978 31 Q CA 1.820 57.623 55.803 0.001 0.000 0.844 31 Q CB 0.077 28.816 28.738 0.001 0.000 0.898 31 Q HN 0.412 nan 8.270 nan 0.000 0.426 32 D N 0.201 120.600 120.400 -0.002 0.000 2.178 32 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 32 D C 1.571 177.869 176.300 -0.002 0.000 0.980 32 D CA 1.196 55.194 54.000 -0.003 0.000 0.842 32 D CB -0.002 40.795 40.800 -0.006 0.000 0.948 32 D HN 0.283 nan 8.370 nan 0.000 0.472 33 K N -0.029 120.370 120.400 -0.002 0.000 2.202 33 K HA -0.009 4.311 4.320 -0.000 0.000 0.201 33 K C 1.182 177.784 176.600 0.003 0.000 1.051 33 K CA 0.694 56.980 56.287 -0.001 0.000 0.977 33 K CB 0.556 33.054 32.500 -0.002 0.000 0.792 33 K HN -0.141 nan 8.250 nan 0.000 0.469 34 E N -0.978 119.225 120.200 0.004 0.000 2.539 34 E HA 0.111 4.461 4.350 -0.000 0.000 0.215 34 E C 0.477 177.081 176.600 0.006 0.000 0.965 34 E CA 0.619 57.023 56.400 0.007 0.000 1.019 34 E CB 1.479 31.185 29.700 0.009 0.000 1.059 34 E HN 0.473 nan 8.360 nan 0.000 0.496 35 G N 2.347 111.150 108.800 0.004 0.000 2.176 35 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 35 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 35 G C 0.207 175.110 174.900 0.005 0.000 1.024 35 G CA 0.367 45.470 45.100 0.004 0.000 0.755 35 G HN 0.229 nan 8.290 nan 0.000 0.507 36 I N 1.187 121.760 120.570 0.006 0.000 2.321 36 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 36 I C -2.018 174.102 176.117 0.006 0.000 0.998 36 I CA -2.627 58.677 61.300 0.007 0.000 1.227 36 I CB 1.723 39.728 38.000 0.009 0.000 1.368 36 I HN -0.165 nan 8.210 nan 0.000 0.466 37 P HA 0.093 nan 4.420 nan 0.000 0.268 37 P C -2.080 175.224 177.300 0.006 0.000 1.204 37 P CA -1.098 62.005 63.100 0.006 0.000 0.768 37 P CB 0.156 31.859 31.700 0.006 0.000 0.842 38 P HA -0.225 nan 4.420 nan 0.000 0.217 38 P C 0.918 178.223 177.300 0.009 0.000 1.148 38 P CA 1.581 64.685 63.100 0.007 0.000 0.834 38 P CB -0.196 31.508 31.700 0.007 0.000 0.783 39 D N -1.073 119.332 120.400 0.008 0.000 2.348 39 D HA -0.146 4.494 4.640 -0.000 0.000 0.216 39 D C 1.404 177.709 176.300 0.009 0.000 0.970 39 D CA 0.948 54.953 54.000 0.009 0.000 0.889 39 D CB -0.957 39.847 40.800 0.008 0.000 0.912 39 D HN 0.265 nan 8.370 nan 0.000 0.524 40 Q N -0.533 119.272 119.800 0.009 0.000 2.247 40 Q HA 0.163 4.503 4.340 -0.000 0.000 0.204 40 Q C -0.029 175.977 176.000 0.011 0.000 0.872 40 Q CA -0.067 55.742 55.803 0.009 0.000 0.951 40 Q CB 0.653 29.396 28.738 0.008 0.000 1.099 40 Q HN 0.378 nan 8.270 nan 0.000 0.501 41 Q N 0.932 120.738 119.800 0.011 0.000 2.293 41 Q HA 0.424 4.764 4.340 -0.000 0.000 0.261 41 Q C -0.757 175.251 176.000 0.013 0.000 0.960 41 Q CA -0.336 55.475 55.803 0.013 0.000 0.882 41 Q CB 1.982 30.727 28.738 0.012 0.000 1.275 41 Q HN -0.016 nan 8.270 nan 0.000 0.445 42 R N 3.349 123.859 120.500 0.016 0.000 2.409 42 R HA 0.443 4.782 4.340 -0.000 0.000 0.313 42 R C -1.369 174.944 176.300 0.022 0.000 0.953 42 R CA -0.384 55.725 56.100 0.016 0.000 0.849 42 R CB 0.737 31.046 30.300 0.015 0.000 1.171 42 R HN 0.589 nan 8.270 nan 0.000 0.458 43 L N 6.052 127.282 121.223 0.012 0.000 2.309 43 L HA 0.545 4.884 4.340 -0.000 0.000 0.282 43 L C -0.280 176.598 176.870 0.014 0.000 1.036 43 L CA -0.770 54.080 54.840 0.016 0.000 0.806 43 L CB 1.684 43.738 42.059 -0.009 0.000 1.220 43 L HN 0.561 nan 8.230 nan 0.000 0.429 44 I N 2.585 123.197 120.570 0.069 0.000 2.545 44 I HA 0.414 4.583 4.170 -0.000 0.000 0.292 44 I C -1.238 174.997 176.117 0.196 0.000 1.040 44 I CA -0.517 60.837 61.300 0.090 0.000 1.068 44 I CB 2.422 40.483 38.000 0.102 0.000 1.251 44 I HN 0.351 nan 8.210 nan 0.000 0.424 45 F N 5.406 125.327 119.950 -0.049 0.000 2.573 45 F HA 0.639 5.166 4.527 -0.000 0.000 0.316 45 F C 0.470 176.275 175.800 0.008 0.000 1.148 45 F CA -0.556 57.434 58.000 -0.018 0.000 0.940 45 F CB 1.762 40.706 39.000 -0.092 0.000 1.214 45 F HN 0.660 nan 8.300 nan 0.000 0.448 46 A N 3.862 126.296 122.820 -0.643 0.000 2.791 46 A HA 0.148 4.468 4.320 -0.000 0.000 0.292 46 A C 1.663 179.132 177.584 -0.191 0.000 1.487 46 A CA 1.485 53.227 52.037 -0.491 0.000 0.760 46 A CB -2.183 16.445 19.000 -0.619 0.000 1.031 46 A HN 2.740 nan 8.150 nan 0.000 0.503 47 G N -1.969 106.763 108.800 -0.112 0.000 2.189 47 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.267 47 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 47 G C 0.150 175.030 174.900 -0.033 0.000 0.975 47 G CA 1.240 46.300 45.100 -0.066 0.000 0.644 47 G HN 1.136 nan 8.290 nan 0.000 0.537 48 K N 0.372 120.757 120.400 -0.024 0.000 2.156 48 K HA 0.410 4.730 4.320 -0.000 0.000 0.271 48 K C 0.374 176.961 176.600 -0.022 0.000 0.995 48 K CA -0.540 55.748 56.287 0.001 0.000 0.890 48 K CB 1.258 33.783 32.500 0.042 0.000 1.073 48 K HN 0.302 nan 8.250 nan 0.000 0.454 49 Q N 3.855 123.650 119.800 -0.008 0.000 2.293 49 Q HA 0.151 4.491 4.340 -0.000 0.000 0.263 49 Q C -0.910 175.054 176.000 -0.060 0.000 1.002 49 Q CA -0.289 55.503 55.803 -0.018 0.000 0.910 49 Q CB 0.514 29.257 28.738 0.009 0.000 1.185 49 Q HN 0.460 nan 8.270 nan 0.000 0.401 50 L N 3.789 124.934 121.223 -0.130 0.000 2.326 50 L HA 0.303 4.643 4.340 -0.000 0.000 0.278 50 L C 0.092 176.962 176.870 -0.000 0.000 1.092 50 L CA -0.577 54.121 54.840 -0.238 0.000 0.810 50 L CB 0.955 42.813 42.059 -0.334 0.000 1.153 50 L HN 0.569 nan 8.230 nan 0.000 0.439 51 E N 1.931 122.230 120.200 0.165 0.000 2.174 51 E HA 0.088 4.438 4.350 -0.000 0.000 0.282 51 E C 0.085 176.763 176.600 0.130 0.000 0.992 51 E CA -0.456 56.034 56.400 0.150 0.000 0.803 51 E CB 1.565 31.369 29.700 0.173 0.000 1.090 51 E HN 0.450 nan 8.360 nan 0.000 0.396 52 D N 2.750 123.195 120.400 0.075 0.000 2.170 52 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 52 D C 1.671 178.006 176.300 0.059 0.000 1.004 52 D CA 1.878 55.911 54.000 0.056 0.000 0.860 52 D CB -0.116 40.706 40.800 0.036 0.000 0.931 52 D HN 0.707 nan 8.370 nan 0.000 0.448 53 G N 0.027 108.861 108.800 0.056 0.000 2.484 53 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.218 53 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.218 53 G C 0.886 175.809 174.900 0.037 0.000 1.130 53 G CA 0.049 45.172 45.100 0.039 0.000 0.784 53 G HN 0.193 nan 8.290 nan 0.000 0.543 54 R N -0.036 120.505 120.500 0.068 0.000 2.546 54 R HA 0.491 4.831 4.340 -0.000 0.000 0.266 54 R C 0.540 176.880 176.300 0.066 0.000 1.086 54 R CA -0.016 56.106 56.100 0.036 0.000 1.160 54 R CB 0.608 30.903 30.300 -0.008 0.000 1.138 54 R HN 0.211 nan 8.270 nan 0.000 0.567 55 T N -2.247 112.312 114.554 0.008 0.000 2.923 55 T HA 0.278 4.628 4.350 -0.000 0.000 0.281 55 T C 1.406 176.154 174.700 0.080 0.000 0.995 55 T CA -0.888 61.229 62.100 0.027 0.000 0.985 55 T CB 0.661 69.521 68.868 -0.014 0.000 1.114 55 T HN 0.413 nan 8.240 nan 0.000 0.548 56 L N 0.842 122.095 121.223 0.049 0.000 2.156 56 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 56 L C 3.112 179.993 176.870 0.018 0.000 1.095 56 L CA 1.344 56.208 54.840 0.039 0.000 0.770 56 L CB -0.711 41.324 42.059 -0.040 0.000 0.914 56 L HN 0.921 nan 8.230 nan 0.000 0.439 57 S N -1.170 114.523 115.700 -0.012 0.000 2.402 57 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 57 S C 1.528 176.102 174.600 -0.042 0.000 1.021 57 S CA 0.989 59.176 58.200 -0.023 0.000 0.974 57 S CB -0.360 62.824 63.200 -0.027 0.000 0.800 57 S HN 0.320 nan 8.310 nan 0.000 0.484 58 D N 1.115 121.455 120.400 -0.100 0.000 2.158 58 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 58 D C 1.003 177.129 176.300 -0.289 0.000 0.995 58 D CA 1.268 55.126 54.000 -0.237 0.000 0.846 58 D CB -0.387 40.180 40.800 -0.388 0.000 0.941 58 D HN 0.667 nan 8.370 nan 0.000 0.456 59 Y N -0.591 119.716 120.300 0.011 0.000 2.457 59 Y HA 0.099 4.649 4.550 -0.000 0.000 0.263 59 Y C 0.611 176.554 175.900 0.072 0.000 1.164 59 Y CA -0.326 57.811 58.100 0.061 0.000 1.274 59 Y CB 0.027 38.526 38.460 0.065 0.000 1.097 59 Y HN -0.176 nan 8.280 nan 0.000 0.523 60 N N 1.007 119.774 118.700 0.113 0.000 2.735 60 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 60 N C -0.810 174.729 175.510 0.048 0.000 1.083 60 N CA 0.234 53.335 53.050 0.085 0.000 0.703 60 N CB -1.367 37.193 38.487 0.121 0.000 1.005 60 N HN 0.357 nan 8.380 nan 0.000 0.550 61 I N 0.712 121.220 120.570 -0.103 0.000 2.533 61 I HA -0.004 4.166 4.170 -0.000 0.000 0.284 61 I C 1.002 177.032 176.117 -0.144 0.000 1.109 61 I CA 0.064 61.162 61.300 -0.336 0.000 1.412 61 I CB 0.609 38.310 38.000 -0.498 0.000 1.396 61 I HN 0.192 nan 8.210 nan 0.000 0.543 62 Q N 5.823 125.574 119.800 -0.081 0.000 2.194 62 Q HA 0.428 4.768 4.340 -0.000 0.000 0.245 62 Q C -0.432 175.552 176.000 -0.026 0.000 0.993 62 Q CA -0.976 54.817 55.803 -0.016 0.000 0.930 62 Q CB 1.111 29.876 28.738 0.044 0.000 1.238 62 Q HN 0.419 nan 8.270 nan 0.000 0.486 63 K N 1.803 122.196 120.400 -0.012 0.000 2.489 63 K HA -0.048 4.272 4.320 -0.000 0.000 0.278 63 K C -0.051 176.562 176.600 0.021 0.000 1.000 63 K CA 0.275 56.550 56.287 -0.020 0.000 1.012 63 K CB 0.335 32.827 32.500 -0.013 0.000 0.903 63 K HN 0.446 nan 8.250 nan 0.000 0.485 64 E N -0.801 119.399 120.200 -0.001 0.000 3.628 64 E HA -0.172 4.178 4.350 -0.000 0.000 0.309 64 E C -0.621 176.141 176.600 0.271 0.000 0.839 64 E CA 0.751 57.239 56.400 0.146 0.000 1.123 64 E CB -1.736 28.091 29.700 0.212 0.000 1.568 64 E HN 0.590 nan 8.360 nan 0.000 0.440 65 S N 0.545 116.327 115.700 0.138 0.000 2.579 65 S HA 0.287 4.757 4.470 -0.000 0.000 0.275 65 S C 0.454 175.195 174.600 0.236 0.000 1.345 65 S CA 0.241 58.548 58.200 0.179 0.000 1.031 65 S CB 1.035 64.248 63.200 0.022 0.000 0.892 65 S HN 0.163 nan 8.310 nan 0.000 0.529 66 T N 3.259 117.964 114.554 0.252 0.000 2.779 66 T HA 0.467 4.817 4.350 -0.000 0.000 0.280 66 T C -0.336 174.395 174.700 0.051 0.000 0.987 66 T CA -0.485 61.701 62.100 0.143 0.000 0.966 66 T CB 0.352 69.217 68.868 -0.006 0.000 0.933 66 T HN 0.325 nan 8.240 nan 0.000 0.442 67 L N 3.351 124.561 121.223 -0.021 0.000 2.325 67 L HA 0.497 4.837 4.340 -0.000 0.000 0.279 67 L C -0.103 176.669 176.870 -0.163 0.000 1.054 67 L CA -0.962 53.861 54.840 -0.029 0.000 0.804 67 L CB 0.910 42.959 42.059 -0.017 0.000 1.200 67 L HN 0.690 nan 8.230 nan 0.000 0.436 68 H N 2.298 121.425 119.070 0.094 0.000 2.517 68 H HA 0.388 4.944 4.556 -0.000 0.000 0.317 68 H C -0.621 174.727 175.328 0.033 0.000 1.080 68 H CA -0.572 55.508 56.048 0.053 0.000 1.301 68 H CB 1.725 31.507 29.762 0.034 0.000 1.425 68 H HN 0.257 nan 8.280 nan 0.000 0.471 69 L N 4.784 126.086 121.223 0.132 0.000 2.282 69 L HA 0.499 4.839 4.340 -0.000 0.000 0.288 69 L C -1.206 175.705 176.870 0.069 0.000 1.033 69 L CA -0.447 54.439 54.840 0.077 0.000 0.807 69 L CB 0.947 43.036 42.059 0.051 0.000 1.209 69 L HN 0.447 nan 8.230 nan 0.000 0.423 70 V N 5.500 125.443 119.914 0.048 0.000 2.735 70 V HA 0.381 4.501 4.120 -0.000 0.000 0.310 70 V C -0.439 175.668 176.094 0.022 0.000 1.061 70 V CA -0.898 61.421 62.300 0.032 0.000 0.913 70 V CB 1.935 33.773 31.823 0.024 0.000 1.005 70 V HN 0.722 nan 8.190 nan 0.000 0.428 71 L N 4.585 125.818 121.223 0.017 0.000 2.477 71 L HA 0.385 4.724 4.340 -0.000 0.000 0.272 71 L C 0.305 177.181 176.870 0.010 0.000 1.157 71 L CA 0.290 55.138 54.840 0.013 0.000 0.889 71 L CB 0.321 42.387 42.059 0.011 0.000 1.158 71 L HN 0.722 nan 8.230 nan 0.000 0.473 72 R N 5.640 126.146 120.500 0.010 0.000 2.346 72 R HA 0.384 4.724 4.340 -0.000 0.000 0.309 72 R C -1.392 174.913 176.300 0.008 0.000 1.119 72 R CA -0.280 55.825 56.100 0.009 0.000 1.112 72 R CB -0.143 30.163 30.300 0.010 0.000 1.132 72 R HN 0.747 nan 8.270 nan 0.000 0.538 73 L N 5.378 126.605 121.223 0.006 0.000 2.485 73 L HA 0.251 4.591 4.340 -0.000 0.000 0.279 73 L C 0.572 177.446 176.870 0.005 0.000 1.124 73 L CA -0.300 54.544 54.840 0.005 0.000 0.888 73 L CB 0.157 42.219 42.059 0.004 0.000 1.217 73 L HN 0.400 nan 8.230 nan 0.000 0.464 74 R N 2.589 123.092 120.500 0.006 0.000 2.538 74 R HA 0.063 4.403 4.340 -0.000 0.000 0.282 74 R C 0.616 176.920 176.300 0.005 0.000 1.009 74 R CA 0.089 56.192 56.100 0.006 0.000 1.063 74 R CB 0.561 30.865 30.300 0.006 0.000 0.945 74 R HN 0.722 nan 8.270 nan 0.000 0.414 75 G N 0.000 108.803 108.800 0.005 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 45.103 45.100 0.005 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925