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 3eno_1_D DATA FIRST_RESID 5 DATA SEQUENCE RVQAKIEMEF PSEDVAKVVY EAVLYEHLSV PYRRSEIDFK LEGKKIILDI DATA SEQUENCE KATDSSALRG TVNSYLRWIK AAIDVI 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 5 R HA 0.000 nan 4.340 nan 0.000 0.000 5 R C 0.000 176.296 176.300 -0.007 0.000 0.000 5 R CA 0.000 56.097 56.100 -0.005 0.000 0.000 5 R CB 0.000 30.298 30.300 -0.004 0.000 0.000 6 V N -0.256 119.652 119.914 -0.010 0.000 2.769 6 V HA 0.753 4.874 4.120 0.000 0.000 0.312 6 V C -0.736 175.349 176.094 -0.016 0.000 1.058 6 V CA -0.625 61.667 62.300 -0.013 0.000 0.952 6 V CB 2.038 33.852 31.823 -0.016 0.000 1.019 6 V HN 0.705 nan 8.190 nan 0.000 0.445 7 Q N 2.438 122.229 119.800 -0.016 0.000 2.353 7 Q HA 0.826 5.166 4.340 0.000 0.000 0.268 7 Q C -0.593 175.394 176.000 -0.022 0.000 1.045 7 Q CA -0.369 55.424 55.803 -0.017 0.000 0.811 7 Q CB 2.152 30.883 28.738 -0.011 0.000 1.305 7 Q HN 1.263 nan 8.270 nan 0.000 0.447 8 A N 2.081 124.884 122.820 -0.029 0.000 2.414 8 A HA 0.774 5.094 4.320 0.000 0.000 0.306 8 A C -1.071 176.494 177.584 -0.031 0.000 1.054 8 A CA -0.635 51.382 52.037 -0.034 0.000 0.724 8 A CB 1.680 20.650 19.000 -0.050 0.000 1.267 8 A HN 0.582 nan 8.150 nan 0.000 0.418 9 K N 2.320 122.706 120.400 -0.023 0.000 2.656 9 K HA 0.562 4.882 4.320 0.000 0.000 0.253 9 K C -1.927 174.671 176.600 -0.005 0.000 1.002 9 K CA -0.341 55.939 56.287 -0.011 0.000 0.880 9 K CB 0.753 33.252 32.500 -0.001 0.000 1.232 9 K HN 0.590 nan 8.250 nan 0.000 0.456 10 I N 2.153 122.723 120.570 0.001 0.000 2.693 10 I HA 0.452 4.622 4.170 0.000 0.000 0.303 10 I C -0.753 175.387 176.117 0.039 0.000 1.025 10 I CA -0.459 60.848 61.300 0.011 0.000 1.086 10 I CB 2.077 40.081 38.000 0.006 0.000 1.268 10 I HN 0.492 nan 8.210 nan 0.000 0.440 11 E N 5.627 125.845 120.200 0.030 0.000 2.307 11 E HA 0.511 4.861 4.350 0.000 0.000 0.280 11 E C -1.403 175.193 176.600 -0.007 0.000 0.900 11 E CA -0.843 55.581 56.400 0.041 0.000 0.790 11 E CB 2.118 31.840 29.700 0.035 0.000 1.261 11 E HN 0.496 nan 8.360 nan 0.000 0.405 12 M N 0.644 120.223 119.600 -0.036 0.000 2.321 12 M HA 0.537 5.017 4.480 0.000 0.000 0.315 12 M C -0.592 175.494 176.300 -0.357 0.000 1.052 12 M CA -0.688 54.490 55.300 -0.203 0.000 0.936 12 M CB 1.581 34.017 32.600 -0.273 0.000 1.639 12 M HN 0.503 nan 8.290 nan 0.000 0.433 13 E N 2.675 122.690 120.200 -0.309 0.000 2.277 13 E HA 0.632 4.982 4.350 0.000 0.000 0.274 13 E C -1.707 174.645 176.600 -0.414 0.000 1.022 13 E CA -0.440 55.824 56.400 -0.226 0.000 0.853 13 E CB 1.145 30.805 29.700 -0.068 0.000 1.086 13 E HN 0.617 nan 8.360 nan 0.000 0.397 14 F N 2.772 122.749 119.950 0.045 0.000 2.557 14 F HA 0.348 4.875 4.527 0.000 0.000 0.336 14 F C -1.431 174.388 175.800 0.032 0.000 1.058 14 F CA -1.937 56.089 58.000 0.043 0.000 0.988 14 F CB 0.743 39.773 39.000 0.050 0.000 1.275 14 F HN 0.449 nan 8.300 nan 0.000 0.488 15 P HA -0.100 nan 4.420 nan 0.000 0.213 15 P C -0.060 177.307 177.300 0.111 0.000 1.170 15 P CA 1.420 64.596 63.100 0.126 0.000 0.898 15 P CB 0.056 31.821 31.700 0.109 0.000 0.787 16 S N -1.867 113.901 115.700 0.114 0.000 2.689 16 S HA 0.275 4.746 4.470 0.000 0.000 0.306 16 S C 0.933 175.576 174.600 0.072 0.000 1.104 16 S CA -0.747 57.497 58.200 0.073 0.000 0.973 16 S CB 1.545 64.770 63.200 0.043 0.000 1.121 16 S HN -0.005 nan 8.310 nan 0.000 0.523 17 E N 0.052 120.275 120.200 0.039 0.000 2.347 17 E HA -0.082 4.268 4.350 0.000 0.000 0.196 17 E C 0.359 176.945 176.600 -0.025 0.000 1.008 17 E CA 0.873 57.284 56.400 0.018 0.000 0.852 17 E CB -0.121 29.584 29.700 0.008 0.000 0.783 17 E HN 0.733 nan 8.360 nan 0.000 0.505 18 D N -0.229 120.157 120.400 -0.024 0.000 2.271 18 D HA -0.065 4.576 4.640 0.000 0.000 0.206 18 D C 1.831 178.083 176.300 -0.079 0.000 0.967 18 D CA 0.234 54.208 54.000 -0.045 0.000 0.867 18 D CB 0.511 41.296 40.800 -0.025 0.000 0.960 18 D HN -0.081 nan 8.370 nan 0.000 0.509 19 V N 0.703 120.567 119.914 -0.083 0.000 2.427 19 V HA -0.175 3.946 4.120 0.000 0.000 0.248 19 V C 2.536 178.380 176.094 -0.416 0.000 1.051 19 V CA 1.575 63.782 62.300 -0.155 0.000 1.048 19 V CB -1.007 30.788 31.823 -0.047 0.000 0.666 19 V HN 0.218 nan 8.190 nan 0.000 0.456 20 A N 0.104 122.642 122.820 -0.470 0.000 1.865 20 A HA -0.223 4.097 4.320 0.000 0.000 0.217 20 A C 2.326 179.732 177.584 -0.297 0.000 1.191 20 A CA 1.924 53.596 52.037 -0.609 0.000 0.623 20 A CB -0.514 18.373 19.000 -0.190 0.000 0.826 20 A HN 0.415 nan 8.150 nan 0.000 0.444 21 K N -0.337 119.960 120.400 -0.171 0.000 1.988 21 K HA -0.185 4.135 4.320 0.000 0.000 0.221 21 K C 2.067 178.635 176.600 -0.052 0.000 1.053 21 K CA 1.784 58.012 56.287 -0.098 0.000 0.959 21 K CB -1.284 31.171 32.500 -0.075 0.000 0.728 21 K HN 0.353 nan 8.250 nan 0.000 0.447 22 V N 1.445 121.315 119.914 -0.072 0.000 2.231 22 V HA -0.270 3.850 4.120 0.000 0.000 0.250 22 V C 2.641 178.717 176.094 -0.029 0.000 1.058 22 V CA 1.996 64.272 62.300 -0.039 0.000 1.022 22 V CB -0.763 31.030 31.823 -0.050 0.000 0.640 22 V HN 0.047 nan 8.190 nan 0.000 0.445 23 V N -0.753 119.101 119.914 -0.101 0.000 2.219 23 V HA -0.360 3.760 4.120 0.000 0.000 0.248 23 V C 2.236 178.343 176.094 0.022 0.000 1.053 23 V CA 2.763 65.027 62.300 -0.060 0.000 1.009 23 V CB -0.932 30.769 31.823 -0.203 0.000 0.636 23 V HN 0.633 nan 8.190 nan 0.000 0.445 24 Y N 0.880 121.102 120.300 -0.130 0.000 2.132 24 Y HA -0.377 4.174 4.550 0.001 0.000 0.280 24 Y C 2.617 178.423 175.900 -0.157 0.000 1.193 24 Y CA 2.548 60.542 58.100 -0.176 0.000 1.157 24 Y CB -0.225 38.088 38.460 -0.244 0.000 0.966 24 Y HN 0.396 nan 8.280 nan 0.000 0.511 25 E N -0.315 119.931 120.200 0.076 0.000 2.051 25 E HA -0.241 4.110 4.350 0.000 0.000 0.192 25 E C 2.354 179.033 176.600 0.132 0.000 0.991 25 E CA 1.210 57.663 56.400 0.087 0.000 0.799 25 E CB -0.407 29.387 29.700 0.158 0.000 0.748 25 E HN 0.590 nan 8.360 nan 0.000 0.449 26 A N 0.171 123.040 122.820 0.080 0.000 1.908 26 A HA -0.171 4.149 4.320 0.000 0.000 0.218 26 A C 2.352 179.941 177.584 0.009 0.000 1.181 26 A CA 1.728 53.797 52.037 0.053 0.000 0.627 26 A CB -0.546 18.469 19.000 0.025 0.000 0.818 26 A HN 0.223 nan 8.150 nan 0.000 0.445 27 V N -0.207 119.721 119.914 0.024 0.000 2.488 27 V HA -0.115 4.006 4.120 0.000 0.000 0.246 27 V C 2.389 178.531 176.094 0.079 0.000 1.046 27 V CA 1.170 63.525 62.300 0.091 0.000 1.053 27 V CB -0.771 31.354 31.823 0.503 0.000 0.679 27 V HN 0.547 nan 8.190 nan 0.000 0.458 28 L N -0.479 120.643 121.223 -0.169 0.000 2.083 28 L HA -0.185 4.155 4.340 0.000 0.000 0.209 28 L C 2.481 179.248 176.870 -0.172 0.000 1.083 28 L CA 2.290 56.950 54.840 -0.300 0.000 0.752 28 L CB -0.771 40.818 42.059 -0.783 0.000 0.899 28 L HN 0.343 nan 8.230 nan 0.000 0.433 29 Y N 0.264 120.466 120.300 -0.162 0.000 2.274 29 Y HA -0.220 4.330 4.550 0.000 0.000 0.290 29 Y C 2.715 178.494 175.900 -0.201 0.000 1.145 29 Y CA 1.300 59.312 58.100 -0.147 0.000 1.203 29 Y CB 0.078 38.453 38.460 -0.141 0.000 0.984 29 Y HN 0.223 nan 8.280 nan 0.000 0.533 30 E N -1.109 118.962 120.200 -0.216 0.000 2.076 30 E HA -0.187 4.163 4.350 0.000 0.000 0.190 30 E C 2.118 178.454 176.600 -0.441 0.000 0.979 30 E CA 0.814 56.853 56.400 -0.603 0.000 0.807 30 E CB -0.557 28.240 29.700 -1.506 0.000 0.761 30 E HN 0.495 nan 8.360 nan 0.000 0.454 31 H N 1.566 120.470 119.070 -0.277 0.000 2.321 31 H HA -0.126 4.431 4.556 0.000 0.000 0.295 31 H C 2.086 177.448 175.328 0.057 0.000 1.102 31 H CA 1.569 57.665 56.048 0.080 0.000 1.266 31 H CB -0.340 29.650 29.762 0.380 0.000 1.363 31 H HN 0.092 nan 8.280 nan 0.000 0.492 32 L N -0.291 121.058 121.223 0.209 0.000 2.217 32 L HA -0.075 4.265 4.340 0.000 0.000 0.211 32 L C 2.639 179.561 176.870 0.087 0.000 1.107 32 L CA 0.991 55.896 54.840 0.109 0.000 0.783 32 L CB -0.330 41.712 42.059 -0.028 0.000 0.919 32 L HN 0.138 nan 8.230 nan 0.000 0.442 33 S N -0.498 115.228 115.700 0.043 0.000 2.406 33 S HA -0.024 4.447 4.470 0.000 0.000 0.228 33 S C 1.018 175.662 174.600 0.074 0.000 1.020 33 S CA 0.028 58.247 58.200 0.032 0.000 0.965 33 S CB -0.154 63.030 63.200 -0.026 0.000 0.798 33 S HN 0.086 nan 8.310 nan 0.000 0.488 34 V N 4.392 124.370 119.914 0.106 0.000 2.506 34 V HA -0.018 4.102 4.120 0.000 0.000 0.296 34 V C -1.155 175.033 176.094 0.157 0.000 1.004 34 V CA -0.354 62.043 62.300 0.162 0.000 1.150 34 V CB 0.179 32.125 31.823 0.206 0.000 0.911 34 V HN 0.290 nan 8.190 nan 0.000 0.476 35 P HA 0.036 nan 4.420 nan 0.000 0.217 35 P C -0.099 177.283 177.300 0.136 0.000 1.154 35 P CA 0.852 64.055 63.100 0.172 0.000 0.841 35 P CB 0.238 32.102 31.700 0.273 0.000 0.790 36 Y N -0.699 119.636 120.300 0.058 0.000 2.453 36 Y HA 0.491 5.041 4.550 0.000 0.000 0.326 36 Y C 1.005 176.937 175.900 0.053 0.000 1.186 36 Y CA -0.841 57.287 58.100 0.047 0.000 1.200 36 Y CB 1.387 39.867 38.460 0.034 0.000 1.247 36 Y HN -0.415 nan 8.280 nan 0.000 0.482 37 R N 2.488 123.084 120.500 0.160 0.000 2.629 37 R HA 0.160 4.501 4.340 0.000 0.000 0.275 37 R C 0.604 176.963 176.300 0.098 0.000 1.719 37 R CA -0.474 55.693 56.100 0.111 0.000 1.472 37 R CB 0.965 31.304 30.300 0.066 0.000 1.237 37 R HN 0.795 nan 8.270 nan 0.000 0.589 38 R N -0.013 120.552 120.500 0.107 0.000 2.285 38 R HA -0.014 4.327 4.340 0.000 0.000 0.213 38 R C -0.020 176.302 176.300 0.037 0.000 1.068 38 R CA 0.798 56.941 56.100 0.073 0.000 1.004 38 R CB 0.158 30.490 30.300 0.053 0.000 0.873 38 R HN 0.376 nan 8.270 nan 0.000 0.467 39 S N -0.822 114.897 115.700 0.031 0.000 2.615 39 S HA 0.448 4.919 4.470 0.000 0.000 0.269 39 S C -1.481 173.121 174.600 0.003 0.000 1.161 39 S CA -1.138 57.066 58.200 0.006 0.000 0.817 39 S CB 2.198 65.389 63.200 -0.016 0.000 1.131 39 S HN 0.051 nan 8.310 nan 0.000 0.467 40 E N 0.430 120.625 120.200 -0.008 0.000 2.197 40 E HA 0.668 5.018 4.350 0.000 0.000 0.281 40 E C -1.062 175.512 176.600 -0.044 0.000 0.995 40 E CA -0.258 56.139 56.400 -0.004 0.000 0.808 40 E CB 0.906 30.613 29.700 0.010 0.000 1.093 40 E HN 0.557 nan 8.360 nan 0.000 0.394 41 I N 1.767 122.303 120.570 -0.056 0.000 2.530 41 I HA 0.336 4.506 4.170 0.000 0.000 0.297 41 I C -0.473 175.653 176.117 0.015 0.000 1.011 41 I CA -0.743 60.467 61.300 -0.150 0.000 1.107 41 I CB 1.876 39.601 38.000 -0.458 0.000 1.285 41 I HN 0.259 nan 8.210 nan 0.000 0.436 42 D N 4.167 124.572 120.400 0.008 0.000 2.425 42 D HA 0.404 5.044 4.640 0.000 0.000 0.240 42 D C -1.466 174.961 176.300 0.212 0.000 1.080 42 D CA -0.192 53.887 54.000 0.132 0.000 0.836 42 D CB 0.840 41.694 40.800 0.090 0.000 1.125 42 D HN 0.139 nan 8.370 nan 0.000 0.525 43 F N 3.578 123.635 119.950 0.179 0.000 2.415 43 F HA 0.518 5.045 4.527 0.001 0.000 0.348 43 F C -0.168 175.793 175.800 0.269 0.000 1.119 43 F CA -0.692 57.448 58.000 0.233 0.000 1.069 43 F CB 0.809 39.996 39.000 0.312 0.000 1.124 43 F HN 0.233 nan 8.300 nan 0.000 0.472 44 K N 5.631 126.373 120.400 0.569 0.000 2.527 44 K HA 0.496 4.816 4.320 0.000 0.000 0.260 44 K C -1.738 174.949 176.600 0.146 0.000 0.937 44 K CA -0.951 55.497 56.287 0.267 0.000 0.826 44 K CB 3.166 35.762 32.500 0.160 0.000 1.359 44 K HN 0.536 nan 8.250 nan 0.000 0.434 45 L N 1.992 123.105 121.223 -0.183 0.000 2.322 45 L HA 0.358 4.698 4.340 0.000 0.000 0.281 45 L C -0.235 176.563 176.870 -0.120 0.000 1.014 45 L CA -0.213 54.471 54.840 -0.261 0.000 0.815 45 L CB 1.622 43.248 42.059 -0.721 0.000 1.247 45 L HN 0.760 nan 8.230 nan 0.000 0.421 46 E N 1.787 121.972 120.200 -0.025 0.000 3.666 46 E HA 0.440 4.790 4.350 0.000 0.000 0.299 46 E C 0.723 177.322 176.600 -0.002 0.000 0.666 46 E CA 0.379 56.779 56.400 -0.001 0.000 1.878 46 E CB 0.182 29.906 29.700 0.041 0.000 2.004 46 E HN 0.616 nan 8.360 nan 0.000 0.422 47 G N 0.618 109.434 108.800 0.026 0.000 2.707 47 G HA2 -0.143 3.817 3.960 0.000 0.000 0.192 47 G HA3 -0.143 3.817 3.960 0.000 0.000 0.192 47 G C -0.277 174.654 174.900 0.051 0.000 1.471 47 G CA 0.944 46.061 45.100 0.028 0.000 0.865 47 G HN 0.352 nan 8.290 nan 0.000 0.529 48 K N 0.086 120.543 120.400 0.094 0.000 3.129 48 K HA 0.517 4.838 4.320 0.000 0.000 0.224 48 K C -0.504 176.282 176.600 0.311 0.000 1.249 48 K CA -0.281 56.109 56.287 0.172 0.000 1.177 48 K CB 0.590 33.184 32.500 0.156 0.000 1.393 48 K HN 0.203 nan 8.250 nan 0.000 0.459 49 K N 1.850 122.414 120.400 0.273 0.000 2.619 49 K HA 0.311 4.632 4.320 0.000 0.000 0.251 49 K C -1.244 175.524 176.600 0.281 0.000 0.987 49 K CA -0.481 55.968 56.287 0.269 0.000 0.844 49 K CB 1.391 33.967 32.500 0.126 0.000 1.237 49 K HN 0.224 nan 8.250 nan 0.000 0.447 50 I N 4.953 125.780 120.570 0.428 0.000 2.472 50 I HA 0.313 4.483 4.170 0.000 0.000 0.290 50 I C 0.007 176.308 176.117 0.307 0.000 1.016 50 I CA -0.873 60.668 61.300 0.401 0.000 1.348 50 I CB 0.937 39.283 38.000 0.577 0.000 1.417 50 I HN 0.398 nan 8.210 nan 0.000 0.521 51 I N 6.353 127.106 120.570 0.306 0.000 2.465 51 I HA 0.409 4.580 4.170 0.000 0.000 0.291 51 I C -0.451 175.817 176.117 0.251 0.000 1.014 51 I CA -0.701 60.732 61.300 0.222 0.000 1.093 51 I CB 1.675 39.766 38.000 0.152 0.000 1.267 51 I HN 0.267 nan 8.210 nan 0.000 0.431 52 L N 4.988 126.289 121.223 0.129 0.000 2.334 52 L HA 0.555 4.895 4.340 0.000 0.000 0.276 52 L C -0.561 176.302 176.870 -0.011 0.000 1.014 52 L CA -0.191 54.658 54.840 0.014 0.000 0.815 52 L CB 1.785 43.788 42.059 -0.094 0.000 1.268 52 L HN 0.512 nan 8.230 nan 0.000 0.428 53 D N 3.911 124.284 120.400 -0.045 0.000 2.336 53 D HA 0.378 5.018 4.640 0.000 0.000 0.248 53 D C -0.565 175.693 176.300 -0.070 0.000 1.326 53 D CA -0.138 53.842 54.000 -0.034 0.000 0.973 53 D CB 1.992 42.797 40.800 0.009 0.000 1.255 53 D HN 0.135 nan 8.370 nan 0.000 0.558 54 I N 0.801 121.319 120.570 -0.087 0.000 2.437 54 I HA 0.308 4.478 4.170 0.000 0.000 0.298 54 I C 0.474 176.558 176.117 -0.054 0.000 0.984 54 I CA -0.410 60.832 61.300 -0.097 0.000 1.214 54 I CB 1.539 39.464 38.000 -0.125 0.000 1.365 54 I HN -0.128 nan 8.210 nan 0.000 0.469 55 K N 4.405 124.779 120.400 -0.043 0.000 2.604 55 K HA 0.776 5.097 4.320 0.000 0.000 0.247 55 K C -1.246 175.342 176.600 -0.021 0.000 0.956 55 K CA -0.492 55.780 56.287 -0.025 0.000 0.896 55 K CB 1.955 34.447 32.500 -0.013 0.000 1.131 55 K HN 0.789 nan 8.250 nan 0.000 0.440 56 A N 1.833 124.641 122.820 -0.020 0.000 2.330 56 A HA 0.441 4.761 4.320 0.000 0.000 0.329 56 A C 0.974 178.553 177.584 -0.008 0.000 1.135 56 A CA -0.476 51.553 52.037 -0.014 0.000 0.817 56 A CB 0.959 19.948 19.000 -0.019 0.000 1.269 56 A HN 0.636 nan 8.150 nan 0.000 0.469 57 T N 0.595 115.148 114.554 -0.003 0.000 2.737 57 T HA -0.017 4.333 4.350 0.000 0.000 0.265 57 T C 0.553 175.251 174.700 -0.004 0.000 1.038 57 T CA 1.998 64.098 62.100 -0.001 0.000 1.144 57 T CB -0.477 68.393 68.868 0.003 0.000 0.866 57 T HN 0.944 nan 8.240 nan 0.000 0.434 58 D N -0.381 120.016 120.400 -0.005 0.000 2.687 58 D HA 0.467 5.107 4.640 0.000 0.000 0.264 58 D C 1.073 177.365 176.300 -0.012 0.000 1.091 58 D CA -0.341 53.654 54.000 -0.007 0.000 1.123 58 D CB 0.921 41.717 40.800 -0.006 0.000 1.407 58 D HN -0.006 nan 8.370 nan 0.000 0.591 59 S N -0.847 114.845 115.700 -0.013 0.000 2.439 59 S HA -0.061 4.409 4.470 0.000 0.000 0.224 59 S C 1.886 176.475 174.600 -0.019 0.000 1.029 59 S CA 0.602 58.792 58.200 -0.016 0.000 0.946 59 S CB -0.426 62.765 63.200 -0.015 0.000 0.797 59 S HN 0.375 nan 8.310 nan 0.000 0.504 60 S N 1.895 117.585 115.700 -0.017 0.000 2.368 60 S HA 0.103 4.574 4.470 0.000 0.000 0.224 60 S C 2.174 176.761 174.600 -0.022 0.000 1.029 60 S CA 1.039 59.227 58.200 -0.020 0.000 0.988 60 S CB -0.760 62.431 63.200 -0.017 0.000 0.838 60 S HN 0.701 nan 8.310 nan 0.000 0.462 61 A N 1.429 124.239 122.820 -0.017 0.000 1.902 61 A HA -0.051 4.270 4.320 0.000 0.000 0.217 61 A C 2.118 179.689 177.584 -0.022 0.000 1.181 61 A CA 1.700 53.728 52.037 -0.014 0.000 0.623 61 A CB -0.893 18.104 19.000 -0.005 0.000 0.818 61 A HN 0.560 nan 8.150 nan 0.000 0.443 62 L N -0.072 121.136 121.223 -0.025 0.000 2.042 62 L HA -0.153 4.187 4.340 0.000 0.000 0.210 62 L C 2.356 179.202 176.870 -0.041 0.000 1.076 62 L CA 2.573 57.393 54.840 -0.034 0.000 0.749 62 L CB -0.709 41.331 42.059 -0.032 0.000 0.893 62 L HN 0.460 nan 8.230 nan 0.000 0.432 63 R N -0.467 120.010 120.500 -0.037 0.000 2.097 63 R HA -0.157 4.183 4.340 0.000 0.000 0.236 63 R C 2.241 178.509 176.300 -0.054 0.000 1.135 63 R CA 1.865 57.940 56.100 -0.042 0.000 0.934 63 R CB -1.115 29.164 30.300 -0.036 0.000 0.846 63 R HN 0.546 nan 8.270 nan 0.000 0.431 64 G N -1.003 107.765 108.800 -0.054 0.000 2.450 64 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 64 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 64 G C 1.275 176.123 174.900 -0.087 0.000 1.130 64 G CA 1.344 46.401 45.100 -0.071 0.000 0.760 64 G HN 0.402 nan 8.290 nan 0.000 0.557 65 T N 0.790 115.309 114.554 -0.058 0.000 2.701 65 T HA -0.114 4.236 4.350 0.000 0.000 0.263 65 T C 2.525 177.210 174.700 -0.026 0.000 1.040 65 T CA 1.221 63.303 62.100 -0.030 0.000 1.147 65 T CB -0.415 68.438 68.868 -0.026 0.000 0.865 65 T HN 0.047 nan 8.240 nan 0.000 0.426 66 V N 2.723 122.605 119.914 -0.054 0.000 2.380 66 V HA -0.222 3.898 4.120 0.000 0.000 0.251 66 V C 2.470 178.517 176.094 -0.079 0.000 1.063 66 V CA 1.577 63.844 62.300 -0.054 0.000 1.055 66 V CB -0.693 31.096 31.823 -0.056 0.000 0.657 66 V HN 0.455 nan 8.190 nan 0.000 0.455 67 N N 0.124 118.757 118.700 -0.113 0.000 2.149 67 N HA -0.126 4.614 4.740 0.000 0.000 0.188 67 N C 2.077 177.416 175.510 -0.285 0.000 1.019 67 N CA 1.757 54.715 53.050 -0.153 0.000 0.857 67 N CB -0.334 38.072 38.487 -0.134 0.000 0.997 67 N HN 0.487 nan 8.380 nan 0.000 0.426 68 S N 0.384 115.835 115.700 -0.415 0.000 2.344 68 S HA -0.091 4.380 4.470 0.000 0.000 0.217 68 S C 1.871 175.720 174.600 -1.251 0.000 1.033 68 S CA 0.966 58.602 58.200 -0.941 0.000 1.017 68 S CB -0.632 61.947 63.200 -1.035 0.000 0.941 68 S HN 0.345 nan 8.310 nan 0.000 0.430 69 Y N 1.697 121.545 120.300 -0.754 0.000 2.114 69 Y HA -0.005 4.545 4.550 0.000 0.000 0.284 69 Y C 2.300 178.137 175.900 -0.106 0.000 1.143 69 Y CA 0.812 58.722 58.100 -0.318 0.000 1.135 69 Y CB -0.704 37.630 38.460 -0.211 0.000 0.980 69 Y HN 0.111 nan 8.280 nan 0.000 0.499 70 L N -0.347 120.893 121.223 0.028 0.000 2.261 70 L HA -0.243 4.097 4.340 0.000 0.000 0.216 70 L C 2.550 179.429 176.870 0.015 0.000 1.114 70 L CA 1.251 56.115 54.840 0.040 0.000 0.777 70 L CB -0.324 41.739 42.059 0.006 0.000 0.910 70 L HN 0.217 nan 8.230 nan 0.000 0.440 71 R N -1.143 119.300 120.500 -0.095 0.000 2.173 71 R HA -0.104 4.236 4.340 0.000 0.000 0.208 71 R C 2.036 178.370 176.300 0.056 0.000 1.035 71 R CA 0.449 56.507 56.100 -0.070 0.000 1.004 71 R CB 0.056 30.257 30.300 -0.165 0.000 0.917 71 R HN 0.322 nan 8.270 nan 0.000 0.462 72 W N 0.822 122.123 121.300 0.002 0.000 2.409 72 W HA -0.030 4.630 4.660 0.000 0.000 0.299 72 W C 1.800 178.363 176.519 0.074 0.000 1.203 72 W CA 0.491 57.842 57.345 0.011 0.000 1.298 72 W CB -0.617 28.822 29.460 -0.036 0.000 1.127 72 W HN 0.052 nan 8.180 nan 0.000 0.528 73 I N 0.217 120.996 120.570 0.347 0.000 2.202 73 I HA -0.276 3.895 4.170 0.000 0.000 0.242 73 I C 2.490 178.750 176.117 0.238 0.000 1.091 73 I CA 1.360 62.847 61.300 0.312 0.000 1.368 73 I CB -0.725 37.473 38.000 0.329 0.000 1.058 73 I HN -0.158 nan 8.210 nan 0.000 0.410 74 K N 1.404 121.912 120.400 0.179 0.000 2.209 74 K HA -0.174 4.146 4.320 0.000 0.000 0.204 74 K C 2.144 178.821 176.600 0.127 0.000 1.048 74 K CA 1.255 57.623 56.287 0.135 0.000 0.940 74 K CB -0.010 32.544 32.500 0.089 0.000 0.729 74 K HN 0.323 nan 8.250 nan 0.000 0.451 75 A N 1.295 124.201 122.820 0.145 0.000 1.845 75 A HA -0.122 4.198 4.320 0.000 0.000 0.215 75 A C 2.295 179.945 177.584 0.110 0.000 1.195 75 A CA 1.870 53.982 52.037 0.125 0.000 0.616 75 A CB -0.950 18.144 19.000 0.156 0.000 0.832 75 A HN 0.429 nan 8.150 nan 0.000 0.443 76 A N 0.350 123.247 122.820 0.129 0.000 1.849 76 A HA -0.177 4.144 4.320 0.000 0.000 0.216 76 A C 2.000 179.643 177.584 0.098 0.000 1.225 76 A CA 1.821 53.918 52.037 0.100 0.000 0.653 76 A CB -0.981 18.086 19.000 0.113 0.000 0.844 76 A HN 0.443 nan 8.150 nan 0.000 0.453 77 I N 0.387 121.041 120.570 0.140 0.000 2.178 77 I HA -0.371 3.799 4.170 0.000 0.000 0.243 77 I C 2.033 178.211 176.117 0.100 0.000 1.019 77 I CA 2.580 63.968 61.300 0.147 0.000 1.294 77 I CB -1.497 36.623 38.000 0.201 0.000 0.996 77 I HN 0.416 nan 8.210 nan 0.000 0.415 78 D N 0.206 120.660 120.400 0.090 0.000 2.144 78 D HA -0.097 4.543 4.640 0.000 0.000 0.199 78 D C 2.313 178.644 176.300 0.050 0.000 0.984 78 D CA 0.897 54.936 54.000 0.066 0.000 0.834 78 D CB -0.173 40.664 40.800 0.061 0.000 0.955 78 D HN 0.207 nan 8.370 nan 0.000 0.465 79 V N 1.815 121.758 119.914 0.047 0.000 2.223 79 V HA -0.196 3.925 4.120 0.000 0.000 0.244 79 V C 1.849 177.961 176.094 0.030 0.000 1.045 79 V CA 0.875 63.195 62.300 0.032 0.000 1.000 79 V CB -0.388 31.450 31.823 0.024 0.000 0.635 79 V HN 0.134 nan 8.190 nan 0.000 0.445 80 I N 0.000 120.590 120.570 0.033 0.000 2.984 80 I HA 0.000 4.170 4.170 0.000 0.000 0.288 80 I CA 0.000 61.319 61.300 0.031 0.000 1.566 80 I CB 0.000 38.021 38.000 0.036 0.000 1.214 80 I HN 0.000 nan 8.210 nan 0.000 0.494