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 3l7h_1_A DATA FIRST_RESID 9 DATA SEQUENCE LKRIQSHKGV VGTIVVNNEG IPVKSTLDNT TTVQYAGLMS QLADKARSVV DATA SEQUENCE RDLDPSNDMT FLRVRSKKHE IMVAPDKDFI LIVIQN 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.853 176.870 -0.028 0.000 1.165 9 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 9 L CB 0.000 42.024 42.059 -0.059 0.000 0.961 10 K N 0.834 121.219 120.400 -0.024 0.000 2.155 10 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 10 K C 1.944 178.542 176.600 -0.004 0.000 1.052 10 K CA 1.784 58.061 56.287 -0.017 0.000 0.948 10 K CB -0.206 32.283 32.500 -0.017 0.000 0.728 10 K HN 0.580 nan 8.250 nan 0.000 0.448 11 R N 0.288 120.788 120.500 0.000 0.000 2.119 11 R HA 0.083 4.423 4.340 -0.000 0.000 0.222 11 R C 1.864 178.183 176.300 0.032 0.000 1.088 11 R CA 1.066 57.176 56.100 0.017 0.000 0.984 11 R CB -0.647 29.663 30.300 0.017 0.000 0.884 11 R HN 0.009 nan 8.270 nan 0.000 0.447 12 I N 1.551 122.125 120.570 0.007 0.000 2.208 12 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 12 I C 2.349 178.478 176.117 0.021 0.000 1.097 12 I CA 1.770 63.066 61.300 -0.007 0.000 1.363 12 I CB -0.219 37.763 38.000 -0.031 0.000 1.051 12 I HN 0.337 nan 8.210 nan 0.000 0.413 13 Q N -0.269 119.536 119.800 0.009 0.000 2.224 13 Q HA -0.117 4.223 4.340 -0.000 0.000 0.203 13 Q C 1.862 177.876 176.000 0.024 0.000 0.970 13 Q CA 1.618 57.425 55.803 0.006 0.000 0.865 13 Q CB -0.068 28.664 28.738 -0.011 0.000 0.922 13 Q HN 0.569 nan 8.270 nan 0.000 0.445 14 S N -1.274 114.447 115.700 0.034 0.000 2.597 14 S HA 0.051 4.520 4.470 -0.000 0.000 0.224 14 S C -0.080 174.546 174.600 0.043 0.000 0.955 14 S CA -0.499 57.717 58.200 0.026 0.000 0.933 14 S CB -0.094 63.114 63.200 0.013 0.000 0.788 14 S HN 0.295 nan 8.310 nan 0.000 0.488 15 H N 2.734 121.791 119.070 -0.022 0.000 2.646 15 H HA 0.379 4.935 4.556 -0.000 0.000 0.325 15 H C 0.035 175.350 175.328 -0.021 0.000 1.075 15 H CA -0.195 55.840 56.048 -0.022 0.000 1.421 15 H CB 0.543 30.289 29.762 -0.026 0.000 1.461 15 H HN 0.151 nan 8.280 nan 0.000 0.525 16 K N 3.135 123.341 120.400 -0.324 0.000 2.561 16 K HA 0.013 4.333 4.320 -0.000 0.000 0.280 16 K C 1.164 177.753 176.600 -0.018 0.000 0.975 16 K CA 1.226 57.410 56.287 -0.171 0.000 1.024 16 K CB 0.206 32.581 32.500 -0.209 0.000 0.883 16 K HN 1.037 nan 8.250 nan 0.000 0.496 17 G N 0.916 109.721 108.800 0.008 0.000 2.234 17 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.260 17 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.260 17 G C 0.159 175.090 174.900 0.053 0.000 0.987 17 G CA 0.076 45.200 45.100 0.039 0.000 0.625 17 G HN 0.448 nan 8.290 nan 0.000 0.532 18 V N 1.129 121.084 119.914 0.068 0.000 2.470 18 V HA 0.375 4.495 4.120 -0.000 0.000 0.276 18 V C 1.471 177.567 176.094 0.002 0.000 1.040 18 V CA 0.556 62.877 62.300 0.036 0.000 1.008 18 V CB 1.573 33.425 31.823 0.048 0.000 0.990 18 V HN 0.161 nan 8.190 nan 0.000 0.477 19 V N 4.094 123.994 119.914 -0.022 0.000 3.661 19 V HA 0.499 4.619 4.120 -0.000 0.000 0.271 19 V C 0.855 176.906 176.094 -0.073 0.000 1.315 19 V CA 1.119 63.398 62.300 -0.036 0.000 1.072 19 V CB 0.475 32.286 31.823 -0.020 0.000 0.830 19 V HN 0.981 nan 8.190 nan 0.000 0.443 20 G N -0.374 108.369 108.800 -0.095 0.000 2.616 20 G HA2 0.544 4.504 3.960 -0.000 0.000 0.294 20 G HA3 0.544 4.504 3.960 -0.000 0.000 0.294 20 G C -0.877 173.950 174.900 -0.122 0.000 1.489 20 G CA 0.295 45.315 45.100 -0.133 0.000 0.836 20 G HN 0.139 nan 8.290 nan 0.000 0.527 21 T N -1.582 112.909 114.554 -0.105 0.000 2.923 21 T HA 0.790 5.140 4.350 -0.000 0.000 0.311 21 T C -0.949 173.710 174.700 -0.068 0.000 1.183 21 T CA -0.726 61.327 62.100 -0.078 0.000 1.020 21 T CB 1.778 70.614 68.868 -0.053 0.000 1.165 21 T HN 0.749 nan 8.240 nan 0.000 0.482 22 I N 1.453 121.997 120.570 -0.043 0.000 2.656 22 I HA 0.579 4.749 4.170 -0.000 0.000 0.292 22 I C -1.064 175.058 176.117 0.008 0.000 1.144 22 I CA -1.365 59.923 61.300 -0.019 0.000 1.038 22 I CB 2.706 40.703 38.000 -0.005 0.000 1.244 22 I HN 0.491 nan 8.210 nan 0.000 0.420 23 V N 6.088 126.011 119.914 0.015 0.000 2.409 23 V HA 0.490 4.610 4.120 -0.000 0.000 0.291 23 V C -0.317 175.843 176.094 0.111 0.000 1.020 23 V CA -0.660 61.665 62.300 0.042 0.000 0.848 23 V CB 1.985 33.782 31.823 -0.043 0.000 0.990 23 V HN 0.409 nan 8.190 nan 0.000 0.430 24 V N 4.906 124.923 119.914 0.171 0.000 2.540 24 V HA 0.437 4.557 4.120 -0.000 0.000 0.302 24 V C 0.116 176.351 176.094 0.236 0.000 1.035 24 V CA -0.967 61.431 62.300 0.163 0.000 0.873 24 V CB 1.990 33.873 31.823 0.100 0.000 0.992 24 V HN 1.044 nan 8.190 nan 0.000 0.428 25 N N 3.846 122.655 118.700 0.182 0.000 2.288 25 N HA 0.010 4.750 4.740 -0.000 0.000 0.237 25 N C 0.853 176.295 175.510 -0.113 0.000 1.311 25 N CA 0.045 53.075 53.050 -0.035 0.000 0.909 25 N CB 0.067 38.521 38.487 -0.054 0.000 1.167 25 N HN 0.633 nan 8.380 nan 0.000 0.476 26 N N -0.846 117.717 118.700 -0.229 0.000 2.453 26 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 26 N C 0.445 175.903 175.510 -0.087 0.000 1.041 26 N CA 1.084 54.039 53.050 -0.158 0.000 0.900 26 N CB -0.349 38.022 38.487 -0.192 0.000 0.961 26 N HN 0.777 nan 8.380 nan 0.000 0.443 27 E N -0.848 119.308 120.200 -0.073 0.000 2.489 27 E HA 0.155 4.505 4.350 -0.000 0.000 0.193 27 E C 0.486 177.076 176.600 -0.016 0.000 1.057 27 E CA 0.235 56.612 56.400 -0.039 0.000 0.866 27 E CB -0.132 29.548 29.700 -0.033 0.000 0.916 27 E HN 0.579 nan 8.360 nan 0.000 0.500 28 G N 1.415 110.210 108.800 -0.008 0.000 2.176 28 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 28 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 28 G C 0.253 175.169 174.900 0.026 0.000 0.979 28 G CA -0.104 45.003 45.100 0.012 0.000 0.641 28 G HN 0.218 nan 8.290 nan 0.000 0.530 29 I N 2.094 122.681 120.570 0.028 0.000 2.342 29 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 29 I C -2.043 174.111 176.117 0.062 0.000 1.010 29 I CA -2.283 59.041 61.300 0.039 0.000 1.308 29 I CB 1.460 39.479 38.000 0.033 0.000 1.400 29 I HN -0.158 nan 8.210 nan 0.000 0.488 30 P HA -0.031 nan 4.420 nan 0.000 0.266 30 P C 0.790 178.130 177.300 0.067 0.000 1.215 30 P CA -0.018 63.120 63.100 0.064 0.000 0.763 30 P CB 0.745 32.473 31.700 0.046 0.000 0.806 31 V N 1.291 121.258 119.914 0.087 0.000 3.125 31 V HA 0.272 4.392 4.120 -0.000 0.000 0.249 31 V C 0.371 176.478 176.094 0.022 0.000 1.113 31 V CA 0.987 63.333 62.300 0.076 0.000 1.106 31 V CB -0.653 31.262 31.823 0.152 0.000 0.768 31 V HN 0.295 nan 8.190 nan 0.000 0.468 32 K N 0.082 120.485 120.400 0.004 0.000 2.527 32 K HA 0.732 5.052 4.320 -0.000 0.000 0.260 32 K C -1.191 175.400 176.600 -0.015 0.000 0.937 32 K CA -0.094 56.183 56.287 -0.017 0.000 0.826 32 K CB 2.435 34.907 32.500 -0.047 0.000 1.359 32 K HN 0.161 nan 8.250 nan 0.000 0.434 33 S N -0.040 115.648 115.700 -0.020 0.000 2.536 33 S HA 0.246 4.716 4.470 -0.000 0.000 0.271 33 S C 0.191 174.769 174.600 -0.036 0.000 1.134 33 S CA -0.567 57.615 58.200 -0.028 0.000 0.897 33 S CB 1.326 64.515 63.200 -0.019 0.000 1.094 33 S HN 0.689 nan 8.310 nan 0.000 0.473 34 T N 2.227 116.751 114.554 -0.050 0.000 3.129 34 T HA 0.367 4.717 4.350 -0.000 0.000 0.251 34 T C 0.615 175.282 174.700 -0.055 0.000 1.117 34 T CA 0.152 62.223 62.100 -0.049 0.000 1.034 34 T CB -0.514 68.322 68.868 -0.053 0.000 0.968 34 T HN 0.409 nan 8.240 nan 0.000 0.526 35 L N 1.606 122.791 121.223 -0.064 0.000 2.335 35 L HA 0.578 4.918 4.340 -0.000 0.000 0.268 35 L C 0.159 177.011 176.870 -0.031 0.000 1.016 35 L CA -1.474 53.327 54.840 -0.064 0.000 0.805 35 L CB 0.883 42.875 42.059 -0.111 0.000 1.311 35 L HN 0.163 nan 8.230 nan 0.000 0.456 36 D N -1.067 119.322 120.400 -0.017 0.000 2.358 36 D HA -0.007 4.633 4.640 -0.000 0.000 0.244 36 D C 0.429 176.736 176.300 0.012 0.000 1.163 36 D CA -0.358 53.642 54.000 0.000 0.000 0.945 36 D CB 0.535 41.339 40.800 0.006 0.000 1.152 36 D HN 0.465 nan 8.370 nan 0.000 0.451 37 N N -0.475 118.234 118.700 0.016 0.000 2.084 37 N HA -0.178 4.561 4.740 -0.000 0.000 0.190 37 N C 1.378 176.910 175.510 0.037 0.000 1.030 37 N CA 2.425 55.489 53.050 0.023 0.000 0.849 37 N CB -0.318 38.181 38.487 0.020 0.000 1.012 37 N HN 0.594 nan 8.380 nan 0.000 0.423 38 T N -1.922 112.655 114.554 0.038 0.000 2.652 38 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 38 T C 1.896 176.643 174.700 0.078 0.000 1.039 38 T CA 1.962 64.091 62.100 0.048 0.000 1.153 38 T CB -1.173 67.720 68.868 0.041 0.000 0.863 38 T HN 0.186 nan 8.240 nan 0.000 0.428 39 T N 2.088 116.697 114.554 0.092 0.000 2.720 39 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 39 T C 2.306 177.130 174.700 0.207 0.000 1.037 39 T CA 1.805 64.006 62.100 0.169 0.000 1.144 39 T CB -0.971 67.965 68.868 0.113 0.000 0.864 39 T HN 0.463 nan 8.240 nan 0.000 0.444 40 T N 2.000 116.612 114.554 0.097 0.000 2.684 40 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 40 T C 2.208 176.978 174.700 0.115 0.000 1.036 40 T CA 1.176 63.324 62.100 0.080 0.000 1.148 40 T CB -0.642 68.247 68.868 0.035 0.000 0.863 40 T HN 0.166 nan 8.240 nan 0.000 0.436 41 V N 1.409 121.376 119.914 0.088 0.000 2.287 41 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 41 V C 2.626 178.765 176.094 0.075 0.000 1.053 41 V CA 1.901 64.243 62.300 0.070 0.000 1.027 41 V CB -0.710 31.142 31.823 0.048 0.000 0.646 41 V HN 0.493 nan 8.190 nan 0.000 0.447 42 Q N -1.229 118.625 119.800 0.089 0.000 2.020 42 Q HA -0.224 4.115 4.340 -0.000 0.000 0.202 42 Q C 2.281 178.280 176.000 -0.003 0.000 0.982 42 Q CA 2.250 58.071 55.803 0.031 0.000 0.838 42 Q CB -0.229 28.511 28.738 0.003 0.000 0.899 42 Q HN 0.731 nan 8.270 nan 0.000 0.423 43 Y N -0.136 120.169 120.300 0.007 0.000 2.145 43 Y HA -0.261 4.288 4.550 -0.000 0.000 0.286 43 Y C 2.396 178.299 175.900 0.005 0.000 1.145 43 Y CA 1.276 59.376 58.100 0.001 0.000 1.148 43 Y CB -0.480 37.973 38.460 -0.012 0.000 0.981 43 Y HN 0.269 nan 8.280 nan 0.000 0.507 44 A N 0.033 122.959 122.820 0.176 0.000 1.883 44 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 44 A C 2.530 180.153 177.584 0.064 0.000 1.186 44 A CA 2.083 54.182 52.037 0.103 0.000 0.624 44 A CB -1.550 17.499 19.000 0.081 0.000 0.822 44 A HN 0.496 nan 8.150 nan 0.000 0.444 45 G N -0.785 108.043 108.800 0.047 0.000 2.394 45 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.215 45 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.215 45 G C 1.582 176.487 174.900 0.008 0.000 1.165 45 G CA 0.873 45.986 45.100 0.023 0.000 0.784 45 G HN 0.405 nan 8.290 nan 0.000 0.535 46 L N 0.073 121.290 121.223 -0.010 0.000 2.044 46 L HA 0.007 4.347 4.340 -0.000 0.000 0.205 46 L C 2.990 179.854 176.870 -0.010 0.000 1.075 46 L CA 0.519 55.340 54.840 -0.031 0.000 0.747 46 L CB -0.286 41.721 42.059 -0.087 0.000 0.903 46 L HN 0.103 nan 8.230 nan 0.000 0.435 47 M N -0.680 118.926 119.600 0.011 0.000 2.202 47 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 47 M C 2.447 178.767 176.300 0.034 0.000 1.063 47 M CA 1.448 56.770 55.300 0.037 0.000 1.097 47 M CB -1.331 31.314 32.600 0.074 0.000 1.382 47 M HN 0.119 nan 8.290 nan 0.000 0.413 48 S N 0.172 115.891 115.700 0.032 0.000 2.383 48 S HA -0.124 4.346 4.470 -0.000 0.000 0.227 48 S C 1.916 176.526 174.600 0.016 0.000 1.026 48 S CA 0.909 59.125 58.200 0.026 0.000 0.981 48 S CB -0.132 63.083 63.200 0.024 0.000 0.818 48 S HN 0.542 nan 8.310 nan 0.000 0.472 49 Q N 0.204 120.010 119.800 0.011 0.000 2.084 49 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 49 Q C 2.198 178.203 176.000 0.008 0.000 0.978 49 Q CA 1.044 56.850 55.803 0.005 0.000 0.844 49 Q CB -0.295 28.442 28.738 -0.000 0.000 0.898 49 Q HN 0.336 nan 8.270 nan 0.000 0.426 50 L N 0.644 121.873 121.223 0.011 0.000 2.046 50 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 50 L C 2.138 179.020 176.870 0.020 0.000 1.077 50 L CA 2.057 56.906 54.840 0.015 0.000 0.747 50 L CB -0.885 41.185 42.059 0.018 0.000 0.896 50 L HN 0.120 nan 8.230 nan 0.000 0.432 51 A N -0.959 121.875 122.820 0.024 0.000 1.933 51 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 51 A C 2.085 179.678 177.584 0.015 0.000 1.175 51 A CA 1.798 53.850 52.037 0.025 0.000 0.628 51 A CB -0.927 18.092 19.000 0.031 0.000 0.814 51 A HN 0.581 nan 8.150 nan 0.000 0.444 52 D N -0.716 119.690 120.400 0.010 0.000 2.117 52 D HA -0.181 4.458 4.640 -0.000 0.000 0.198 52 D C 1.951 178.253 176.300 0.004 0.000 0.982 52 D CA 1.590 55.593 54.000 0.004 0.000 0.828 52 D CB -0.018 40.783 40.800 0.002 0.000 0.967 52 D HN 0.283 nan 8.370 nan 0.000 0.464 53 K N 0.448 120.851 120.400 0.006 0.000 2.057 53 K HA 0.009 4.329 4.320 -0.000 0.000 0.207 53 K C 1.823 178.427 176.600 0.007 0.000 1.049 53 K CA 1.521 57.812 56.287 0.006 0.000 0.931 53 K CB -0.716 31.788 32.500 0.006 0.000 0.714 53 K HN 0.141 nan 8.250 nan 0.000 0.440 54 A N 0.815 123.642 122.820 0.012 0.000 1.902 54 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 54 A C 2.271 179.859 177.584 0.008 0.000 1.181 54 A CA 1.788 53.833 52.037 0.014 0.000 0.623 54 A CB -0.633 18.381 19.000 0.023 0.000 0.818 54 A HN 0.409 nan 8.150 nan 0.000 0.443 55 R N 0.299 120.801 120.500 0.004 0.000 2.083 55 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 55 R C 2.518 178.816 176.300 -0.004 0.000 1.137 55 R CA 2.292 58.390 56.100 -0.003 0.000 0.951 55 R CB -0.316 29.980 30.300 -0.007 0.000 0.851 55 R HN 0.665 nan 8.270 nan 0.000 0.434 56 S N -0.576 115.122 115.700 -0.002 0.000 2.406 56 S HA -0.056 4.414 4.470 -0.000 0.000 0.228 56 S C 2.073 176.672 174.600 -0.001 0.000 1.020 56 S CA 1.053 59.251 58.200 -0.003 0.000 0.965 56 S CB -0.339 62.859 63.200 -0.003 0.000 0.798 56 S HN 0.155 nan 8.310 nan 0.000 0.488 57 V N 2.021 121.936 119.914 0.002 0.000 2.255 57 V HA -0.176 3.943 4.120 -0.000 0.000 0.247 57 V C 2.691 178.787 176.094 0.003 0.000 1.051 57 V CA 1.838 64.139 62.300 0.003 0.000 1.018 57 V CB -0.920 30.907 31.823 0.006 0.000 0.641 57 V HN 0.461 nan 8.190 nan 0.000 0.445 58 V N -0.082 119.834 119.914 0.003 0.000 2.250 58 V HA -0.330 3.790 4.120 -0.000 0.000 0.253 58 V C 2.699 178.792 176.094 -0.003 0.000 1.065 58 V CA 2.232 64.532 62.300 0.000 0.000 1.039 58 V CB -0.845 30.977 31.823 -0.002 0.000 0.647 58 V HN 0.435 nan 8.190 nan 0.000 0.446 59 R N -0.188 120.309 120.500 -0.005 0.000 2.120 59 R HA -0.116 4.223 4.340 -0.000 0.000 0.234 59 R C 1.970 178.268 176.300 -0.004 0.000 1.123 59 R CA 1.395 57.492 56.100 -0.006 0.000 0.975 59 R CB -0.954 29.342 30.300 -0.008 0.000 0.866 59 R HN 0.578 nan 8.270 nan 0.000 0.446 60 D N 0.524 120.923 120.400 -0.002 0.000 2.117 60 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 60 D C 2.074 178.373 176.300 -0.001 0.000 0.982 60 D CA 0.764 54.763 54.000 -0.002 0.000 0.828 60 D CB -0.111 40.689 40.800 -0.001 0.000 0.967 60 D HN 0.152 nan 8.370 nan 0.000 0.464 61 L N -0.367 120.856 121.223 0.000 0.000 2.093 61 L HA -0.068 4.271 4.340 -0.000 0.000 0.208 61 L C 0.517 177.387 176.870 -0.000 0.000 1.085 61 L CA 0.828 55.669 54.840 0.001 0.000 0.755 61 L CB 0.034 42.095 42.059 0.003 0.000 0.904 61 L HN -0.037 nan 8.230 nan 0.000 0.435 62 D N -1.514 118.885 120.400 -0.001 0.000 2.591 62 D HA 0.125 4.765 4.640 -0.000 0.000 0.222 62 D C -2.234 174.063 176.300 -0.004 0.000 1.360 62 D CA -1.503 52.496 54.000 -0.002 0.000 0.967 62 D CB 1.796 42.595 40.800 -0.002 0.000 1.456 62 D HN -0.244 nan 8.370 nan 0.000 0.588 63 P HA -0.029 nan 4.420 nan 0.000 0.237 63 P C 0.823 178.118 177.300 -0.008 0.000 1.178 63 P CA 0.408 63.504 63.100 -0.006 0.000 0.766 63 P CB 0.235 31.932 31.700 -0.006 0.000 0.876 64 S N -2.549 113.147 115.700 -0.007 0.000 2.575 64 S HA 0.079 4.548 4.470 -0.000 0.000 0.215 64 S C 0.824 175.418 174.600 -0.011 0.000 0.966 64 S CA -0.394 57.800 58.200 -0.009 0.000 0.911 64 S CB -0.724 62.472 63.200 -0.007 0.000 0.780 64 S HN -0.032 nan 8.310 nan 0.000 0.514 65 N N 1.744 120.438 118.700 -0.010 0.000 2.489 65 N HA 0.432 5.172 4.740 -0.000 0.000 0.284 65 N C -1.670 173.830 175.510 -0.017 0.000 1.158 65 N CA -0.275 52.767 53.050 -0.012 0.000 0.965 65 N CB 1.248 39.731 38.487 -0.008 0.000 1.195 65 N HN 0.158 nan 8.380 nan 0.000 0.506 66 D N 1.174 121.559 120.400 -0.025 0.000 2.857 66 D HA 0.114 4.753 4.640 -0.000 0.000 0.227 66 D C -0.315 175.960 176.300 -0.041 0.000 1.192 66 D CA -0.470 53.510 54.000 -0.033 0.000 0.857 66 D CB 1.831 42.605 40.800 -0.043 0.000 1.645 66 D HN 0.397 nan 8.370 nan 0.000 0.482 67 M N 1.710 121.287 119.600 -0.039 0.000 2.238 67 M HA 0.079 4.558 4.480 -0.000 0.000 0.347 67 M C 0.734 176.978 176.300 -0.093 0.000 1.173 67 M CA 0.584 55.860 55.300 -0.040 0.000 1.147 67 M CB 0.827 33.417 32.600 -0.017 0.000 1.547 67 M HN 0.559 nan 8.290 nan 0.000 0.455 68 T N 1.155 115.626 114.554 -0.138 0.000 2.955 68 T HA 0.308 4.657 4.350 -0.000 0.000 0.251 68 T C -0.151 174.238 174.700 -0.519 0.000 1.002 68 T CA -0.113 61.771 62.100 -0.359 0.000 0.970 68 T CB 0.304 68.893 68.868 -0.465 0.000 1.091 68 T HN 0.492 nan 8.240 nan 0.000 0.495 69 F N 0.577 120.530 119.950 0.005 0.000 2.650 69 F HA 0.728 5.255 4.527 -0.000 0.000 0.310 69 F C -1.387 174.417 175.800 0.006 0.000 1.112 69 F CA -1.879 56.124 58.000 0.004 0.000 0.986 69 F CB 2.180 41.180 39.000 0.000 0.000 1.285 69 F HN 0.061 nan 8.300 nan 0.000 0.440 70 L N 3.311 124.671 121.223 0.228 0.000 2.410 70 L HA 0.764 5.104 4.340 -0.000 0.000 0.270 70 L C -1.284 175.642 176.870 0.093 0.000 0.983 70 L CA -0.441 54.477 54.840 0.129 0.000 0.822 70 L CB 1.899 44.012 42.059 0.090 0.000 1.285 70 L HN 0.639 nan 8.230 nan 0.000 0.409 71 R N 4.192 124.729 120.500 0.062 0.000 2.513 71 R HA 0.713 5.053 4.340 -0.000 0.000 0.301 71 R C -1.592 174.734 176.300 0.042 0.000 0.968 71 R CA -0.875 55.247 56.100 0.035 0.000 0.872 71 R CB 2.325 32.627 30.300 0.004 0.000 1.177 71 R HN 0.465 nan 8.270 nan 0.000 0.444 72 V N 3.951 123.897 119.914 0.053 0.000 2.350 72 V HA 0.360 4.480 4.120 -0.000 0.000 0.285 72 V C 0.080 176.224 176.094 0.084 0.000 1.014 72 V CA -0.767 61.571 62.300 0.063 0.000 0.831 72 V CB 1.383 33.247 31.823 0.069 0.000 1.000 72 V HN 0.603 nan 8.190 nan 0.000 0.433 73 R N 3.779 124.317 120.500 0.064 0.000 2.457 73 R HA 0.717 5.057 4.340 -0.000 0.000 0.284 73 R C 0.132 176.462 176.300 0.051 0.000 1.024 73 R CA 0.130 56.270 56.100 0.067 0.000 1.025 73 R CB 1.293 31.617 30.300 0.040 0.000 1.063 73 R HN 0.899 nan 8.270 nan 0.000 0.493 74 S N 1.818 117.539 115.700 0.036 0.000 2.705 74 S HA 0.247 4.717 4.470 -0.000 0.000 0.280 74 S C 0.116 174.684 174.600 -0.053 0.000 1.174 74 S CA -0.921 57.266 58.200 -0.023 0.000 0.823 74 S CB 1.294 64.450 63.200 -0.074 0.000 1.162 74 S HN 0.605 nan 8.310 nan 0.000 0.487 75 K N 1.038 121.391 120.400 -0.078 0.000 2.063 75 K HA 0.070 4.389 4.320 -0.000 0.000 0.208 75 K C 1.433 177.978 176.600 -0.092 0.000 1.048 75 K CA 1.832 58.078 56.287 -0.068 0.000 0.928 75 K CB -0.363 32.098 32.500 -0.065 0.000 0.713 75 K HN 0.594 nan 8.250 nan 0.000 0.442 76 K N -1.132 119.151 120.400 -0.195 0.000 2.352 76 K HA 0.067 4.386 4.320 -0.000 0.000 0.194 76 K C -0.283 176.244 176.600 -0.122 0.000 1.038 76 K CA 0.384 56.555 56.287 -0.192 0.000 1.023 76 K CB 0.332 32.672 32.500 -0.267 0.000 0.840 76 K HN 0.513 nan 8.250 nan 0.000 0.519 77 H N -2.135 116.955 119.070 0.033 0.000 2.902 77 H HA 0.375 4.931 4.556 -0.000 0.000 0.297 77 H C -1.647 173.701 175.328 0.033 0.000 1.406 77 H CA -1.231 54.838 56.048 0.036 0.000 1.134 77 H CB 0.715 30.508 29.762 0.051 0.000 1.833 77 H HN -0.125 nan 8.280 nan 0.000 0.527 78 E N 0.503 120.854 120.200 0.251 0.000 2.212 78 E HA 0.610 4.960 4.350 -0.000 0.000 0.268 78 E C -1.178 175.467 176.600 0.076 0.000 0.902 78 E CA -0.916 55.581 56.400 0.163 0.000 0.779 78 E CB 1.614 31.358 29.700 0.073 0.000 1.172 78 E HN 0.527 nan 8.360 nan 0.000 0.409 79 I N 4.547 125.158 120.570 0.068 0.000 2.389 79 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 79 I C -0.243 175.888 176.117 0.023 0.000 0.999 79 I CA -0.589 60.715 61.300 0.007 0.000 1.129 79 I CB 1.675 39.688 38.000 0.023 0.000 1.288 79 I HN 0.496 nan 8.210 nan 0.000 0.444 80 M N 7.191 126.793 119.600 0.004 0.000 2.336 80 M HA 0.611 5.091 4.480 -0.000 0.000 0.342 80 M C -1.635 174.694 176.300 0.049 0.000 1.128 80 M CA -0.643 54.666 55.300 0.014 0.000 1.016 80 M CB 1.698 34.274 32.600 -0.040 0.000 1.665 80 M HN 0.325 nan 8.290 nan 0.000 0.445 81 V N 4.234 124.201 119.914 0.089 0.000 2.378 81 V HA 0.728 4.848 4.120 -0.000 0.000 0.288 81 V C -0.348 175.848 176.094 0.170 0.000 1.016 81 V CA -0.774 61.590 62.300 0.106 0.000 0.840 81 V CB 1.022 32.896 31.823 0.085 0.000 0.994 81 V HN 0.912 nan 8.190 nan 0.000 0.431 82 A N 7.027 129.957 122.820 0.183 0.000 2.304 82 A HA 0.897 5.217 4.320 -0.000 0.000 0.314 82 A C -2.838 174.798 177.584 0.087 0.000 1.187 82 A CA -1.888 50.280 52.037 0.218 0.000 0.810 82 A CB 1.159 20.402 19.000 0.405 0.000 1.183 82 A HN 0.615 nan 8.150 nan 0.000 0.487 83 P HA 0.243 nan 4.420 nan 0.000 0.267 83 P C -0.928 176.363 177.300 -0.014 0.000 1.205 83 P CA 0.370 63.465 63.100 -0.008 0.000 0.765 83 P CB 0.657 32.327 31.700 -0.050 0.000 0.828 84 D N 3.513 123.938 120.400 0.042 0.000 2.381 84 D HA 0.125 4.765 4.640 -0.000 0.000 0.245 84 D C 0.116 176.483 176.300 0.111 0.000 1.297 84 D CA -0.306 53.734 54.000 0.068 0.000 0.931 84 D CB 0.194 41.054 40.800 0.099 0.000 1.334 84 D HN 0.266 nan 8.370 nan 0.000 0.535 85 K N 1.475 121.904 120.400 0.048 0.000 1.795 85 K HA -0.287 4.033 4.320 -0.000 0.000 0.138 85 K C 0.019 176.607 176.600 -0.021 0.000 1.027 85 K CA 2.133 58.441 56.287 0.034 0.000 0.303 85 K CB -1.139 31.413 32.500 0.088 0.000 0.699 85 K HN 0.333 nan 8.250 nan 0.000 0.789 86 D N 1.027 121.385 120.400 -0.070 0.000 2.325 86 D HA 0.301 4.940 4.640 -0.000 0.000 0.234 86 D C -0.377 175.416 176.300 -0.844 0.000 1.122 86 D CA 0.439 54.193 54.000 -0.410 0.000 0.850 86 D CB -0.085 40.397 40.800 -0.531 0.000 0.921 86 D HN 0.102 nan 8.370 nan 0.000 0.513 87 F N 0.330 120.278 119.950 -0.004 0.000 2.643 87 F HA 0.466 4.993 4.527 -0.000 0.000 0.314 87 F C -0.498 175.303 175.800 0.002 0.000 1.096 87 F CA -1.769 56.231 58.000 0.001 0.000 0.953 87 F CB 1.518 40.520 39.000 0.003 0.000 1.345 87 F HN -0.256 nan 8.300 nan 0.000 0.468 88 I N 1.154 121.845 120.570 0.203 0.000 2.530 88 I HA 0.804 4.974 4.170 -0.000 0.000 0.297 88 I C -1.852 174.342 176.117 0.129 0.000 1.011 88 I CA -1.034 60.343 61.300 0.130 0.000 1.107 88 I CB 2.092 40.141 38.000 0.081 0.000 1.285 88 I HN 0.526 nan 8.210 nan 0.000 0.436 89 L N 7.151 128.435 121.223 0.102 0.000 2.329 89 L HA 0.674 5.014 4.340 -0.000 0.000 0.279 89 L C -1.186 175.722 176.870 0.063 0.000 1.014 89 L CA -0.264 54.620 54.840 0.074 0.000 0.814 89 L CB 1.446 43.545 42.059 0.067 0.000 1.257 89 L HN 0.630 nan 8.230 nan 0.000 0.424 90 I N 5.716 126.309 120.570 0.039 0.000 2.439 90 I HA 0.457 4.627 4.170 -0.000 0.000 0.285 90 I C -1.094 175.016 176.117 -0.012 0.000 1.021 90 I CA -0.748 60.570 61.300 0.030 0.000 1.091 90 I CB 1.928 39.958 38.000 0.050 0.000 1.242 90 I HN 0.264 nan 8.210 nan 0.000 0.439 91 V N 7.175 127.076 119.914 -0.023 0.000 2.487 91 V HA 0.491 4.611 4.120 -0.000 0.000 0.298 91 V C -0.091 175.955 176.094 -0.079 0.000 1.028 91 V CA -0.534 61.732 62.300 -0.057 0.000 0.860 91 V CB 2.044 33.834 31.823 -0.056 0.000 0.991 91 V HN 0.469 nan 8.190 nan 0.000 0.427 92 I N 4.430 124.926 120.570 -0.123 0.000 2.339 92 I HA 0.565 4.735 4.170 -0.000 0.000 0.290 92 I C -0.147 175.917 176.117 -0.089 0.000 0.994 92 I CA -0.163 61.038 61.300 -0.165 0.000 1.191 92 I CB 1.386 39.214 38.000 -0.286 0.000 1.343 92 I HN 0.664 nan 8.210 nan 0.000 0.458 93 Q N 5.156 124.933 119.800 -0.037 0.000 2.394 93 Q HA 0.457 4.796 4.340 -0.000 0.000 0.273 93 Q C -1.077 174.965 176.000 0.069 0.000 1.089 93 Q CA -0.812 55.002 55.803 0.018 0.000 0.812 93 Q CB 2.146 30.896 28.738 0.020 0.000 1.353 93 Q HN 0.566 nan 8.270 nan 0.000 0.438 94 N N 0.000 118.741 118.700 0.068 0.000 1.763 94 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 94 N CA 0.000 53.095 53.050 0.074 0.000 0.885 94 N CB 0.000 38.519 38.487 0.053 0.000 1.341 94 N HN 0.000 nan 8.380 nan 0.000 0.667