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 1loj_1_G DATA FIRST_RESID 10 DATA SEQUENCE NVQRPLDALG NSLNSPVIIK LKGDREFRGV LKSFDLHMNL VLNDAEELED DATA SEQUENCE GEVTRRLGTV LIRGDNIVYI SRGKL 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 10 N HA 0.000 nan 4.740 nan 0.000 0.000 10 N C 0.000 175.512 175.510 0.003 0.000 0.000 10 N CA 0.000 53.052 53.050 0.003 0.000 0.000 10 N CB 0.000 38.489 38.487 0.003 0.000 0.000 11 V N -0.520 119.396 119.914 0.002 0.000 3.683 11 V HA -0.150 3.970 4.120 0.000 0.000 0.493 11 V C -0.619 175.477 176.094 0.003 0.000 0.682 11 V CA 0.932 63.233 62.300 0.001 0.000 2.008 11 V CB -2.369 29.453 31.823 -0.001 0.000 2.427 11 V HN 0.831 nan 8.190 nan 0.000 0.505 12 Q N 4.931 124.733 119.800 0.005 0.000 2.312 12 Q HA 0.625 4.965 4.340 0.000 0.000 0.236 12 Q C 0.579 176.582 176.000 0.005 0.000 0.965 12 Q CA -0.814 54.994 55.803 0.008 0.000 0.894 12 Q CB 0.673 29.419 28.738 0.014 0.000 1.225 12 Q HN 0.811 nan 8.270 nan 0.000 0.478 13 R N 1.359 121.865 120.500 0.009 0.000 2.738 13 R HA 0.029 4.369 4.340 0.000 0.000 0.268 13 R C -1.689 174.611 176.300 -0.001 0.000 1.062 13 R CA -1.487 54.617 56.100 0.006 0.000 1.158 13 R CB -0.537 29.770 30.300 0.012 0.000 1.046 13 R HN 0.522 nan 8.270 nan 0.000 0.493 14 P HA -0.194 nan 4.420 nan 0.000 0.217 14 P C 1.257 178.526 177.300 -0.052 0.000 1.162 14 P CA 1.143 64.226 63.100 -0.029 0.000 0.901 14 P CB 0.141 31.827 31.700 -0.023 0.000 0.793 15 L N -0.739 120.470 121.223 -0.025 0.000 2.275 15 L HA -0.125 4.215 4.340 0.000 0.000 0.215 15 L C 1.643 178.546 176.870 0.056 0.000 1.119 15 L CA 1.907 56.737 54.840 -0.017 0.000 0.790 15 L CB -1.617 40.483 42.059 0.069 0.000 0.919 15 L HN 0.063 nan 8.230 nan 0.000 0.443 16 D N -0.229 120.206 120.400 0.059 0.000 2.162 16 D HA -0.014 4.627 4.640 0.000 0.000 0.205 16 D C 2.222 178.558 176.300 0.059 0.000 0.964 16 D CA 1.226 55.281 54.000 0.091 0.000 0.847 16 D CB 0.224 41.059 40.800 0.058 0.000 0.988 16 D HN 0.198 nan 8.370 nan 0.000 0.480 17 A N 1.208 124.032 122.820 0.007 0.000 2.019 17 A HA -0.097 4.223 4.320 0.000 0.000 0.219 17 A C 2.203 179.758 177.584 -0.048 0.000 1.164 17 A CA 0.608 52.637 52.037 -0.012 0.000 0.644 17 A CB -0.720 18.266 19.000 -0.024 0.000 0.805 17 A HN 0.231 nan 8.150 nan 0.000 0.449 18 L N -0.614 120.525 121.223 -0.140 0.000 2.191 18 L HA -0.125 4.215 4.340 0.000 0.000 0.212 18 L C 2.469 179.248 176.870 -0.151 0.000 1.103 18 L CA 1.247 55.895 54.840 -0.320 0.000 0.769 18 L CB -0.640 40.932 42.059 -0.812 0.000 0.908 18 L HN 0.489 nan 8.230 nan 0.000 0.438 19 G N -0.268 108.606 108.800 0.124 0.000 2.462 19 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 19 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 19 G C 1.198 176.192 174.900 0.156 0.000 1.121 19 G CA 0.568 45.867 45.100 0.331 0.000 0.758 19 G HN 0.400 nan 8.290 nan 0.000 0.559 20 N N 0.701 119.445 118.700 0.074 0.000 2.520 20 N HA -0.019 4.721 4.740 0.000 0.000 0.185 20 N C 1.874 177.408 175.510 0.040 0.000 1.068 20 N CA 0.643 53.721 53.050 0.047 0.000 0.911 20 N CB 0.070 38.571 38.487 0.024 0.000 0.961 20 N HN 0.176 nan 8.380 nan 0.000 0.446 21 S N 0.149 115.871 115.700 0.036 0.000 2.575 21 S HA 0.231 4.701 4.470 0.000 0.000 0.215 21 S C 0.701 175.337 174.600 0.061 0.000 0.966 21 S CA -0.317 57.900 58.200 0.029 0.000 0.911 21 S CB 0.317 63.513 63.200 -0.007 0.000 0.780 21 S HN 0.225 nan 8.310 nan 0.000 0.514 22 L N 2.781 124.066 121.223 0.103 0.000 2.525 22 L HA 0.066 4.406 4.340 0.000 0.000 0.278 22 L C 0.461 177.370 176.870 0.065 0.000 1.218 22 L CA -0.065 54.840 54.840 0.109 0.000 0.878 22 L CB -0.024 42.105 42.059 0.118 0.000 1.127 22 L HN 0.286 nan 8.230 nan 0.000 0.492 23 N N 0.332 119.066 118.700 0.056 0.000 2.850 23 N HA -0.164 4.576 4.740 0.000 0.000 0.249 23 N C -0.388 175.143 175.510 0.035 0.000 1.060 23 N CA 0.985 54.059 53.050 0.040 0.000 0.825 23 N CB -0.931 37.575 38.487 0.032 0.000 1.132 23 N HN 0.555 nan 8.380 nan 0.000 0.564 24 S N 0.651 116.374 115.700 0.038 0.000 2.638 24 S HA 0.614 5.084 4.470 0.000 0.000 0.298 24 S C -2.317 172.303 174.600 0.033 0.000 1.111 24 S CA -0.941 57.278 58.200 0.031 0.000 1.027 24 S CB 2.715 65.932 63.200 0.027 0.000 1.064 24 S HN -0.005 nan 8.310 nan 0.000 0.525 25 P HA 0.348 nan 4.420 nan 0.000 0.280 25 P C -0.817 176.506 177.300 0.038 0.000 1.244 25 P CA -0.314 62.807 63.100 0.035 0.000 0.784 25 P CB 0.814 32.533 31.700 0.031 0.000 0.913 26 V N 0.724 120.667 119.914 0.048 0.000 3.167 26 V HA 0.666 4.786 4.120 0.000 0.000 0.310 26 V C -0.591 175.548 176.094 0.076 0.000 1.207 26 V CA -1.228 61.106 62.300 0.056 0.000 1.059 26 V CB 2.117 33.970 31.823 0.049 0.000 1.079 26 V HN 0.283 nan 8.190 nan 0.000 0.446 27 I N 2.319 122.948 120.570 0.098 0.000 2.447 27 I HA 0.512 4.682 4.170 0.000 0.000 0.287 27 I C -1.203 174.998 176.117 0.141 0.000 1.023 27 I CA -0.491 60.884 61.300 0.124 0.000 1.083 27 I CB 1.907 39.995 38.000 0.146 0.000 1.245 27 I HN 0.403 nan 8.210 nan 0.000 0.434 28 I N 5.535 126.171 120.570 0.110 0.000 2.362 28 I HA 0.384 4.554 4.170 0.000 0.000 0.289 28 I C -0.087 176.007 176.117 -0.039 0.000 0.994 28 I CA -0.918 60.405 61.300 0.039 0.000 1.158 28 I CB 1.363 39.392 38.000 0.050 0.000 1.315 28 I HN 0.454 nan 8.210 nan 0.000 0.451 29 K N 6.991 127.180 120.400 -0.351 0.000 2.235 29 K HA 0.669 4.989 4.320 0.000 0.000 0.266 29 K C -1.137 175.291 176.600 -0.287 0.000 0.980 29 K CA -0.286 55.734 56.287 -0.445 0.000 0.849 29 K CB 1.005 32.822 32.500 -1.139 0.000 1.098 29 K HN 0.535 nan 8.250 nan 0.000 0.445 30 L N 3.321 124.485 121.223 -0.098 0.000 2.334 30 L HA 0.491 4.831 4.340 0.000 0.000 0.270 30 L C 0.176 177.019 176.870 -0.044 0.000 1.018 30 L CA -1.313 53.499 54.840 -0.045 0.000 0.811 30 L CB 1.506 43.598 42.059 0.055 0.000 1.271 30 L HN 0.550 nan 8.230 nan 0.000 0.443 31 K N 0.735 121.116 120.400 -0.031 0.000 2.451 31 K HA 0.250 4.570 4.320 0.000 0.000 0.280 31 K C 0.782 177.380 176.600 -0.003 0.000 1.020 31 K CA 0.811 57.088 56.287 -0.018 0.000 1.008 31 K CB 0.370 32.863 32.500 -0.012 0.000 0.917 31 K HN 0.922 nan 8.250 nan 0.000 0.478 32 G N 2.701 111.500 108.800 -0.002 0.000 2.141 32 G HA2 -0.252 3.708 3.960 0.000 0.000 0.231 32 G HA3 -0.252 3.708 3.960 0.000 0.000 0.231 32 G C 0.040 174.942 174.900 0.003 0.000 0.984 32 G CA 0.062 45.165 45.100 0.004 0.000 0.660 32 G HN 0.843 nan 8.290 nan 0.000 0.525 33 D N -1.713 118.684 120.400 -0.005 0.000 2.653 33 D HA -0.158 4.482 4.640 0.000 0.000 0.184 33 D C 1.103 177.392 176.300 -0.019 0.000 0.993 33 D CA 1.749 55.741 54.000 -0.013 0.000 1.027 33 D CB -0.891 39.903 40.800 -0.010 0.000 1.089 33 D HN 0.854 nan 8.370 nan 0.000 0.447 34 R N 0.959 121.464 120.500 0.008 0.000 2.734 34 R HA 0.333 4.673 4.340 0.000 0.000 0.266 34 R C 0.612 176.904 176.300 -0.013 0.000 1.044 34 R CA 0.441 56.533 56.100 -0.013 0.000 1.128 34 R CB 0.766 31.139 30.300 0.121 0.000 1.010 34 R HN 0.243 nan 8.270 nan 0.000 0.461 35 E N 2.028 122.117 120.200 -0.185 0.000 2.293 35 E HA 0.369 4.719 4.350 0.000 0.000 0.270 35 E C -1.535 174.869 176.600 -0.326 0.000 0.879 35 E CA -0.606 55.734 56.400 -0.100 0.000 0.756 35 E CB 1.037 30.689 29.700 -0.080 0.000 1.208 35 E HN 0.251 nan 8.360 nan 0.000 0.428 36 F N 1.690 121.622 119.950 -0.031 0.000 2.576 36 F HA 0.579 5.106 4.527 0.000 0.000 0.313 36 F C 0.045 175.845 175.800 -0.001 0.000 1.078 36 F CA -0.783 57.209 58.000 -0.013 0.000 0.921 36 F CB 2.025 41.016 39.000 -0.014 0.000 1.232 36 F HN 0.280 nan 8.300 nan 0.000 0.459 37 R N 0.906 121.499 120.500 0.154 0.000 2.686 37 R HA 0.864 5.204 4.340 0.000 0.000 0.286 37 R C -0.453 175.909 176.300 0.104 0.000 0.969 37 R CA -1.144 55.018 56.100 0.104 0.000 0.898 37 R CB 2.400 32.735 30.300 0.057 0.000 1.183 37 R HN 0.933 nan 8.270 nan 0.000 0.456 38 G N 0.390 109.241 108.800 0.084 0.000 2.342 38 G HA2 0.264 4.224 3.960 0.000 0.000 0.297 38 G HA3 0.264 4.224 3.960 0.000 0.000 0.297 38 G C -1.772 173.162 174.900 0.056 0.000 1.313 38 G CA -0.660 44.482 45.100 0.070 0.000 0.830 38 G HN 0.285 nan 8.290 nan 0.000 0.506 39 V N 0.989 120.932 119.914 0.049 0.000 2.383 39 V HA 0.405 4.525 4.120 0.000 0.000 0.275 39 V C 0.322 176.444 176.094 0.047 0.000 1.036 39 V CA -0.582 61.744 62.300 0.044 0.000 0.889 39 V CB 1.154 32.999 31.823 0.037 0.000 0.985 39 V HN 0.700 nan 8.190 nan 0.000 0.459 40 L N 7.183 128.437 121.223 0.052 0.000 2.562 40 L HA 0.202 4.542 4.340 0.000 0.000 0.271 40 L C 1.184 178.100 176.870 0.076 0.000 1.167 40 L CA 0.826 55.706 54.840 0.067 0.000 0.917 40 L CB 0.194 42.297 42.059 0.073 0.000 1.187 40 L HN 0.504 nan 8.230 nan 0.000 0.482 41 K N 2.192 122.635 120.400 0.071 0.000 2.244 41 K HA 0.277 4.597 4.320 0.000 0.000 0.200 41 K C 0.321 176.956 176.600 0.059 0.000 1.052 41 K CA 0.904 57.224 56.287 0.054 0.000 0.980 41 K CB 0.186 32.706 32.500 0.032 0.000 0.838 41 K HN 0.783 nan 8.250 nan 0.000 0.481 42 S N -0.696 115.054 115.700 0.084 0.000 2.636 42 S HA 0.687 5.157 4.470 0.000 0.000 0.268 42 S C -1.012 173.684 174.600 0.160 0.000 1.159 42 S CA -1.073 57.155 58.200 0.046 0.000 0.815 42 S CB 1.194 64.363 63.200 -0.052 0.000 1.130 42 S HN 0.130 nan 8.310 nan 0.000 0.471 43 F N -0.903 119.038 119.950 -0.014 0.000 2.779 43 F HA 0.898 5.425 4.527 0.000 0.000 0.316 43 F C -1.605 174.179 175.800 -0.027 0.000 1.164 43 F CA -0.747 57.243 58.000 -0.016 0.000 0.924 43 F CB 0.404 39.397 39.000 -0.011 0.000 1.348 43 F HN 0.833 nan 8.300 nan 0.000 0.467 44 D N -0.198 120.300 120.400 0.164 0.000 2.732 44 D HA 0.330 4.970 4.640 0.000 0.000 0.292 44 D C 0.291 176.663 176.300 0.119 0.000 1.135 44 D CA -0.768 53.236 54.000 0.008 0.000 1.071 44 D CB 0.730 41.484 40.800 -0.077 0.000 1.457 44 D HN 0.630 nan 8.370 nan 0.000 0.547 45 L N -0.766 120.418 121.223 -0.065 0.000 2.265 45 L HA -0.108 4.232 4.340 0.000 0.000 0.215 45 L C 1.465 178.317 176.870 -0.030 0.000 1.117 45 L CA 1.199 55.998 54.840 -0.067 0.000 0.782 45 L CB -0.691 41.272 42.059 -0.160 0.000 0.914 45 L HN 0.441 nan 8.230 nan 0.000 0.441 46 H N -1.317 117.790 119.070 0.063 0.000 2.539 46 H HA 0.075 4.631 4.556 0.000 0.000 0.267 46 H C 1.298 176.651 175.328 0.041 0.000 0.982 46 H CA -0.137 55.934 56.048 0.040 0.000 1.146 46 H CB 0.404 30.181 29.762 0.025 0.000 1.382 46 H HN 0.137 nan 8.280 nan 0.000 0.577 47 M N 0.242 119.941 119.600 0.166 0.000 2.976 47 M HA -0.218 4.262 4.480 0.000 0.000 0.206 47 M C -0.967 175.397 176.300 0.105 0.000 0.591 47 M CA -0.079 55.289 55.300 0.114 0.000 0.777 47 M CB -0.721 31.913 32.600 0.056 0.000 2.782 47 M HN 0.272 nan 8.290 nan 0.000 0.331 48 N N 1.944 120.722 118.700 0.130 0.000 2.412 48 N HA 0.407 5.147 4.740 0.000 0.000 0.254 48 N C -0.542 175.027 175.510 0.098 0.000 1.232 48 N CA 0.626 53.727 53.050 0.086 0.000 0.880 48 N CB 0.457 38.999 38.487 0.092 0.000 1.076 48 N HN 0.430 nan 8.380 nan 0.000 0.458 49 L N 0.794 122.048 121.223 0.051 0.000 2.333 49 L HA 0.620 4.960 4.340 0.000 0.000 0.263 49 L C -0.425 176.460 176.870 0.025 0.000 1.014 49 L CA -1.122 53.757 54.840 0.066 0.000 0.820 49 L CB 2.036 44.112 42.059 0.028 0.000 1.352 49 L HN 0.042 nan 8.230 nan 0.000 0.421 50 V N 2.978 122.918 119.914 0.042 0.000 2.483 50 V HA 0.507 4.628 4.120 0.000 0.000 0.297 50 V C -0.328 175.782 176.094 0.026 0.000 1.027 50 V CA -0.349 61.961 62.300 0.018 0.000 0.855 50 V CB 2.014 33.846 31.823 0.016 0.000 0.995 50 V HN 0.471 nan 8.190 nan 0.000 0.424 51 L N 4.143 125.374 121.223 0.014 0.000 2.342 51 L HA 0.674 5.014 4.340 0.000 0.000 0.271 51 L C -0.394 176.495 176.870 0.031 0.000 1.008 51 L CA -0.742 54.115 54.840 0.029 0.000 0.818 51 L CB 2.198 44.278 42.059 0.035 0.000 1.296 51 L HN 0.492 nan 8.230 nan 0.000 0.427 52 N N 0.358 119.080 118.700 0.036 0.000 2.443 52 N HA 0.223 4.963 4.740 0.000 0.000 0.293 52 N C -0.688 174.846 175.510 0.040 0.000 1.159 52 N CA -0.425 52.645 53.050 0.033 0.000 0.904 52 N CB 0.978 39.481 38.487 0.028 0.000 1.214 52 N HN 0.494 nan 8.380 nan 0.000 0.513 53 D N -0.835 119.587 120.400 0.037 0.000 2.692 53 D HA -0.190 4.451 4.640 0.000 0.000 0.233 53 D C -0.572 175.759 176.300 0.051 0.000 1.172 53 D CA 0.641 54.664 54.000 0.038 0.000 0.636 53 D CB -0.980 39.839 40.800 0.031 0.000 1.028 53 D HN 0.565 nan 8.370 nan 0.000 0.419 54 A N 1.060 123.921 122.820 0.067 0.000 2.340 54 A HA 0.523 4.843 4.320 0.000 0.000 0.268 54 A C 0.670 178.315 177.584 0.101 0.000 1.100 54 A CA -0.340 51.759 52.037 0.104 0.000 0.803 54 A CB 0.831 19.915 19.000 0.140 0.000 1.043 54 A HN 0.257 nan 8.150 nan 0.000 0.488 55 E N 1.398 121.655 120.200 0.096 0.000 2.314 55 E HA 0.502 4.852 4.350 0.000 0.000 0.272 55 E C -1.011 175.552 176.600 -0.062 0.000 0.884 55 E CA -0.782 55.636 56.400 0.029 0.000 0.753 55 E CB 1.728 31.428 29.700 0.001 0.000 1.213 55 E HN 0.651 nan 8.360 nan 0.000 0.432 56 E N 2.958 123.041 120.200 -0.195 0.000 2.249 56 E HA 0.389 4.739 4.350 0.000 0.000 0.280 56 E C -1.234 175.166 176.600 -0.332 0.000 1.016 56 E CA -0.598 55.468 56.400 -0.556 0.000 0.830 56 E CB 0.922 30.257 29.700 -0.609 0.000 1.081 56 E HN 0.432 nan 8.360 nan 0.000 0.395 57 L N 2.913 123.932 121.223 -0.340 0.000 2.301 57 L HA 0.533 4.873 4.340 0.000 0.000 0.264 57 L C -0.570 176.201 176.870 -0.165 0.000 1.016 57 L CA -0.598 54.130 54.840 -0.186 0.000 0.821 57 L CB 2.115 44.104 42.059 -0.117 0.000 1.346 57 L HN 0.577 nan 8.230 nan 0.000 0.429 58 E N -0.105 120.034 120.200 -0.102 0.000 2.308 58 E HA 0.263 4.613 4.350 0.000 0.000 0.275 58 E C -1.514 175.058 176.600 -0.047 0.000 0.890 58 E CA -0.806 55.550 56.400 -0.074 0.000 0.754 58 E CB 1.721 31.381 29.700 -0.067 0.000 1.207 58 E HN 0.604 nan 8.360 nan 0.000 0.426 59 D N 1.847 122.227 120.400 -0.033 0.000 2.720 59 D HA -0.212 4.428 4.640 0.000 0.000 0.229 59 D C 0.804 177.093 176.300 -0.018 0.000 1.198 59 D CA 1.408 55.396 54.000 -0.020 0.000 0.639 59 D CB -1.043 39.747 40.800 -0.017 0.000 1.003 59 D HN 0.928 nan 8.370 nan 0.000 0.411 60 G N -0.513 108.276 108.800 -0.019 0.000 2.187 60 G HA2 -0.355 3.605 3.960 0.000 0.000 0.261 60 G HA3 -0.355 3.605 3.960 0.000 0.000 0.261 60 G C 0.047 174.934 174.900 -0.021 0.000 1.000 60 G CA 0.508 45.599 45.100 -0.015 0.000 0.718 60 G HN 0.535 nan 8.290 nan 0.000 0.519 61 E N -0.505 119.675 120.200 -0.032 0.000 2.199 61 E HA 0.556 4.906 4.350 0.000 0.000 0.265 61 E C 0.220 176.790 176.600 -0.050 0.000 0.882 61 E CA -0.724 55.655 56.400 -0.034 0.000 0.759 61 E CB 1.763 31.445 29.700 -0.030 0.000 1.148 61 E HN 0.234 nan 8.360 nan 0.000 0.412 62 V N 4.860 124.747 119.914 -0.044 0.000 2.409 62 V HA 0.047 4.167 4.120 0.000 0.000 0.270 62 V C 1.384 177.446 176.094 -0.053 0.000 1.019 62 V CA 1.156 63.424 62.300 -0.053 0.000 1.066 62 V CB 0.187 31.990 31.823 -0.034 0.000 1.021 62 V HN 0.935 nan 8.190 nan 0.000 0.476 63 T N 2.288 116.798 114.554 -0.074 0.000 3.044 63 T HA 0.220 4.570 4.350 0.000 0.000 0.250 63 T C 0.642 175.311 174.700 -0.052 0.000 1.081 63 T CA -0.085 61.978 62.100 -0.061 0.000 1.040 63 T CB 0.281 69.106 68.868 -0.072 0.000 0.962 63 T HN 0.525 nan 8.240 nan 0.000 0.506 64 R N 0.029 120.494 120.500 -0.059 0.000 2.579 64 R HA 0.491 4.831 4.340 0.000 0.000 0.260 64 R C -1.857 174.433 176.300 -0.016 0.000 1.103 64 R CA -0.650 55.431 56.100 -0.032 0.000 0.942 64 R CB 1.497 31.780 30.300 -0.028 0.000 1.251 64 R HN 0.093 nan 8.270 nan 0.000 0.450 65 R N 4.125 124.627 120.500 0.005 0.000 2.295 65 R HA 0.371 4.711 4.340 0.000 0.000 0.324 65 R C 0.286 176.607 176.300 0.035 0.000 0.968 65 R CA -0.247 55.864 56.100 0.019 0.000 0.837 65 R CB 1.197 31.505 30.300 0.013 0.000 1.133 65 R HN 0.532 nan 8.270 nan 0.000 0.450 66 L N 1.812 123.070 121.223 0.058 0.000 2.701 66 L HA 0.303 4.643 4.340 0.000 0.000 0.238 66 L C 1.269 178.171 176.870 0.053 0.000 1.106 66 L CA 0.371 55.250 54.840 0.066 0.000 0.898 66 L CB 0.436 42.560 42.059 0.109 0.000 1.188 66 L HN 1.025 nan 8.230 nan 0.000 0.508 67 G N 0.546 109.375 108.800 0.049 0.000 2.523 67 G HA2 -0.286 3.674 3.960 0.000 0.000 0.271 67 G HA3 -0.286 3.674 3.960 0.000 0.000 0.271 67 G C 0.040 174.965 174.900 0.041 0.000 1.146 67 G CA -0.002 45.121 45.100 0.038 0.000 0.961 67 G HN 0.086 nan 8.290 nan 0.000 0.549 68 T N 1.795 116.367 114.554 0.030 0.000 2.780 68 T HA 0.569 4.919 4.350 0.000 0.000 0.294 68 T C 0.325 175.036 174.700 0.019 0.000 0.949 68 T CA 0.391 62.505 62.100 0.024 0.000 1.074 68 T CB 1.119 69.997 68.868 0.016 0.000 0.910 68 T HN 1.761 nan 8.240 nan 0.000 0.501 69 V N 2.077 121.997 119.914 0.010 0.000 2.876 69 V HA 0.813 4.933 4.120 0.000 0.000 0.312 69 V C -1.022 175.048 176.094 -0.040 0.000 1.085 69 V CA -1.388 60.904 62.300 -0.014 0.000 0.945 69 V CB 1.865 33.674 31.823 -0.024 0.000 1.017 69 V HN 0.619 nan 8.190 nan 0.000 0.428 70 L N 4.806 126.000 121.223 -0.049 0.000 2.272 70 L HA 0.689 5.029 4.340 0.000 0.000 0.289 70 L C -0.572 176.240 176.870 -0.096 0.000 1.032 70 L CA -0.327 54.482 54.840 -0.051 0.000 0.810 70 L CB 0.641 42.683 42.059 -0.028 0.000 1.205 70 L HN 0.702 nan 8.230 nan 0.000 0.422 71 I N 5.072 125.572 120.570 -0.116 0.000 2.354 71 I HA 0.419 4.589 4.170 0.000 0.000 0.292 71 I C 0.316 176.378 176.117 -0.092 0.000 0.989 71 I CA -0.706 60.492 61.300 -0.170 0.000 1.188 71 I CB 1.283 39.131 38.000 -0.254 0.000 1.342 71 I HN 0.620 nan 8.210 nan 0.000 0.457 72 R N 4.007 124.457 120.500 -0.084 0.000 2.442 72 R HA 0.144 4.484 4.340 0.000 0.000 0.291 72 R C 1.302 177.581 176.300 -0.035 0.000 1.069 72 R CA 0.283 56.358 56.100 -0.042 0.000 1.022 72 R CB 0.965 31.239 30.300 -0.042 0.000 0.976 72 R HN 0.889 nan 8.270 nan 0.000 0.443 73 G N 3.445 112.247 108.800 0.003 0.000 2.442 73 G HA2 -0.324 3.636 3.960 0.000 0.000 0.219 73 G HA3 -0.324 3.636 3.960 0.000 0.000 0.219 73 G C 0.930 175.828 174.900 -0.002 0.000 1.141 73 G CA 0.917 46.027 45.100 0.016 0.000 0.763 73 G HN 0.920 nan 8.290 nan 0.000 0.554 74 D N 0.731 121.123 120.400 -0.014 0.000 2.309 74 D HA -0.101 4.539 4.640 0.000 0.000 0.212 74 D C 1.465 177.751 176.300 -0.023 0.000 0.968 74 D CA 0.594 54.582 54.000 -0.020 0.000 0.882 74 D CB -0.507 40.273 40.800 -0.034 0.000 0.918 74 D HN 0.280 nan 8.370 nan 0.000 0.503 75 N N 0.273 118.954 118.700 -0.032 0.000 2.422 75 N HA 0.088 4.828 4.740 0.000 0.000 0.181 75 N C 0.658 176.142 175.510 -0.042 0.000 1.080 75 N CA 0.018 53.047 53.050 -0.035 0.000 0.893 75 N CB 0.938 39.398 38.487 -0.046 0.000 0.973 75 N HN 0.333 nan 8.380 nan 0.000 0.456 76 I N 1.087 121.631 120.570 -0.043 0.000 2.496 76 I HA -0.015 4.155 4.170 0.000 0.000 0.285 76 I C 1.407 177.494 176.117 -0.049 0.000 1.080 76 I CA -0.263 61.004 61.300 -0.056 0.000 1.404 76 I CB 1.500 39.474 38.000 -0.044 0.000 1.403 76 I HN -0.231 nan 8.210 nan 0.000 0.539 77 V N 6.283 126.138 119.914 -0.098 0.000 2.521 77 V HA 0.025 4.145 4.120 0.000 0.000 0.239 77 V C -0.283 175.823 176.094 0.022 0.000 1.053 77 V CA 0.802 63.063 62.300 -0.064 0.000 1.073 77 V CB -0.095 31.649 31.823 -0.131 0.000 0.746 77 V HN 0.776 nan 8.190 nan 0.000 0.476 78 Y N -2.190 118.115 120.300 0.008 0.000 2.638 78 Y HA 0.766 5.316 4.550 0.000 0.000 0.335 78 Y C -1.263 174.636 175.900 -0.003 0.000 1.155 78 Y CA -2.386 55.712 58.100 -0.002 0.000 1.046 78 Y CB 0.986 39.445 38.460 -0.002 0.000 1.303 78 Y HN -0.039 nan 8.280 nan 0.000 0.460 79 I N 2.688 123.434 120.570 0.292 0.000 2.410 79 I HA 0.495 4.665 4.170 0.000 0.000 0.286 79 I C -0.507 175.716 176.117 0.178 0.000 1.009 79 I CA -0.690 60.718 61.300 0.180 0.000 1.111 79 I CB 1.925 39.947 38.000 0.037 0.000 1.262 79 I HN 0.721 nan 8.210 nan 0.000 0.443 80 S N 5.425 121.242 115.700 0.195 0.000 2.532 80 S HA 0.485 4.955 4.470 0.000 0.000 0.301 80 S C 0.685 175.318 174.600 0.055 0.000 1.083 80 S CA -0.682 57.572 58.200 0.090 0.000 1.025 80 S CB 1.714 64.965 63.200 0.086 0.000 1.056 80 S HN 0.555 nan 8.310 nan 0.000 0.494 81 R N 2.298 122.809 120.500 0.017 0.000 2.300 81 R HA 0.239 4.579 4.340 0.000 0.000 0.199 81 R C 1.562 177.870 176.300 0.013 0.000 0.920 81 R CA 0.798 56.907 56.100 0.014 0.000 1.046 81 R CB -0.844 29.457 30.300 0.001 0.000 0.984 81 R HN 1.030 nan 8.270 nan 0.000 0.493 82 G N 1.829 110.634 108.800 0.008 0.000 2.574 82 G HA2 -0.344 3.616 3.960 0.000 0.000 0.282 82 G HA3 -0.344 3.616 3.960 0.000 0.000 0.282 82 G C -0.583 174.315 174.900 -0.002 0.000 1.257 82 G CA 0.144 45.248 45.100 0.005 0.000 0.956 82 G HN 0.289 nan 8.290 nan 0.000 0.560 83 K N -0.891 119.510 120.400 0.002 0.000 2.477 83 K HA 0.620 4.940 4.320 0.000 0.000 0.255 83 K C 0.454 177.057 176.600 0.004 0.000 0.952 83 K CA -1.016 55.271 56.287 -0.001 0.000 0.826 83 K CB 2.122 34.619 32.500 -0.005 0.000 1.331 83 K HN 0.440 nan 8.250 nan 0.000 0.437 84 L N 0.000 121.224 121.223 0.002 0.000 2.949 84 L HA 0.000 4.340 4.340 0.000 0.000 0.249 84 L CA 0.000 54.842 54.840 0.004 0.000 0.813 84 L CB 0.000 42.061 42.059 0.003 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502