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 2d3o_1_R DATA FIRST_RESID 2 DATA SEQUENCE SHYDILQAPV ISEKAYSAME RGVYSFWVSP KATKTEIKDA IQQAFGVRVI DATA SEQUENCE GISTMNVPGK RKRVGRFIGQ RNDRKKAIVR LAEGQSIEAL AGQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.276 174.600 -0.540 0.000 1.055 2 S CA 0.000 58.013 58.200 -0.312 0.000 1.107 2 S CB 0.000 63.019 63.200 -0.301 0.000 0.593 3 H N -0.808 118.221 119.070 -0.067 0.000 2.573 3 H HA 0.417 4.973 4.556 0.000 0.000 0.236 3 H C 0.587 175.969 175.328 0.091 0.000 0.907 3 H CA 0.815 56.812 56.048 -0.085 0.000 1.058 3 H CB 0.215 29.785 29.762 -0.320 0.000 1.417 3 H HN 0.388 nan 8.280 nan 0.000 0.425 4 Y N 1.966 122.349 120.300 0.137 0.000 2.462 4 Y HA 0.128 4.678 4.550 0.000 0.000 0.261 4 Y C 0.291 176.223 175.900 0.054 0.000 1.146 4 Y CA -0.729 57.417 58.100 0.077 0.000 1.283 4 Y CB -0.092 38.391 38.460 0.039 0.000 1.090 4 Y HN 0.145 nan 8.280 nan 0.000 0.526 5 D N 0.281 120.791 120.400 0.183 0.000 2.414 5 D HA 0.234 4.874 4.640 0.000 0.000 0.259 5 D C 0.413 176.777 176.300 0.107 0.000 1.269 5 D CA -0.249 53.817 54.000 0.111 0.000 1.028 5 D CB 0.758 41.592 40.800 0.056 0.000 1.093 5 D HN -0.010 nan 8.370 nan 0.000 0.545 6 I N -0.460 120.160 120.570 0.083 0.000 7.874 6 I HA -0.233 3.937 4.170 0.000 0.000 0.126 6 I C -0.757 175.429 176.117 0.116 0.000 1.833 6 I CA -0.059 61.295 61.300 0.090 0.000 2.070 6 I CB -1.479 36.571 38.000 0.084 0.000 3.702 6 I HN 0.248 nan 8.210 nan 0.000 0.179 7 L N 2.397 123.686 121.223 0.110 0.000 2.654 7 L HA 0.802 5.142 4.340 0.000 0.000 0.257 7 L C -0.206 176.740 176.870 0.127 0.000 1.093 7 L CA -0.583 54.331 54.840 0.123 0.000 0.903 7 L CB 1.352 43.461 42.059 0.083 0.000 1.520 7 L HN 0.488 nan 8.230 nan 0.000 0.402 8 Q N 0.107 119.987 119.800 0.133 0.000 1.847 8 Q HA 0.688 5.028 4.340 0.000 0.000 0.148 8 Q C -1.232 174.764 176.000 -0.007 0.000 0.581 8 Q CA 1.384 57.249 55.803 0.103 0.000 0.877 8 Q CB 0.819 29.697 28.738 0.234 0.000 1.017 8 Q HN 1.247 nan 8.270 nan 0.000 0.255 9 A N 0.492 123.309 122.820 -0.004 0.000 2.590 9 A HA 0.684 5.004 4.320 0.000 0.000 0.296 9 A C -2.894 174.659 177.584 -0.052 0.000 1.050 9 A CA -0.863 51.057 52.037 -0.196 0.000 0.697 9 A CB 1.070 19.750 19.000 -0.535 0.000 1.277 9 A HN 0.098 nan 8.150 nan 0.000 0.411 10 P HA 0.515 nan 4.420 nan 0.000 0.286 10 P C -0.557 176.901 177.300 0.263 0.000 1.293 10 P CA -0.208 63.029 63.100 0.227 0.000 0.770 10 P CB 0.524 32.310 31.700 0.143 0.000 1.206 11 V N -0.215 119.881 119.914 0.304 0.000 2.735 11 V HA 0.525 4.645 4.120 0.000 0.000 0.310 11 V C 0.112 176.320 176.094 0.190 0.000 1.061 11 V CA -0.451 62.024 62.300 0.292 0.000 0.913 11 V CB 1.703 33.691 31.823 0.276 0.000 1.005 11 V HN 0.341 nan 8.190 nan 0.000 0.428 12 I N 2.873 123.551 120.570 0.180 0.000 2.598 12 I HA 0.380 4.550 4.170 0.000 0.000 0.277 12 I C -0.091 176.109 176.117 0.138 0.000 1.179 12 I CA 0.380 61.776 61.300 0.161 0.000 1.081 12 I CB 1.723 39.800 38.000 0.128 0.000 1.272 12 I HN 0.702 nan 8.210 nan 0.000 0.471 13 S N 3.041 118.826 115.700 0.141 0.000 3.728 13 S HA 0.429 4.899 4.470 0.000 0.000 0.253 13 S C 0.855 175.505 174.600 0.083 0.000 1.032 13 S CA -0.504 57.757 58.200 0.101 0.000 1.323 13 S CB 1.059 64.315 63.200 0.093 0.000 1.223 13 S HN 0.731 nan 8.310 nan 0.000 0.728 14 E N -0.182 120.054 120.200 0.060 0.000 2.444 14 E HA 0.300 4.650 4.350 0.000 0.000 0.209 14 E C 1.097 177.734 176.600 0.063 0.000 0.806 14 E CA -0.217 56.198 56.400 0.026 0.000 1.240 14 E CB -0.053 29.642 29.700 -0.009 0.000 1.238 14 E HN 0.034 nan 8.360 nan 0.000 0.591 15 K N 1.334 121.772 120.400 0.062 0.000 2.116 15 K HA 0.210 4.530 4.320 0.000 0.000 0.203 15 K C 1.986 178.633 176.600 0.079 0.000 1.052 15 K CA 1.126 57.448 56.287 0.058 0.000 0.952 15 K CB -0.055 32.465 32.500 0.034 0.000 0.729 15 K HN 0.214 nan 8.250 nan 0.000 0.446 16 A N -0.680 122.196 122.820 0.093 0.000 2.209 16 A HA -0.116 4.204 4.320 0.000 0.000 0.212 16 A C 1.850 179.516 177.584 0.136 0.000 1.158 16 A CA 0.799 52.887 52.037 0.085 0.000 0.742 16 A CB -0.343 18.703 19.000 0.078 0.000 0.790 16 A HN 0.385 nan 8.150 nan 0.000 0.472 17 Y N 0.017 120.331 120.300 0.023 0.000 2.464 17 Y HA -0.070 4.480 4.550 0.000 0.000 0.288 17 Y C 2.744 178.660 175.900 0.027 0.000 1.133 17 Y CA 0.878 58.994 58.100 0.027 0.000 1.223 17 Y CB 0.276 38.752 38.460 0.026 0.000 1.187 17 Y HN 0.408 nan 8.280 nan 0.000 0.539 18 S N 0.226 116.088 115.700 0.270 0.000 2.442 18 S HA -0.161 4.309 4.470 0.000 0.000 0.236 18 S C 1.747 176.415 174.600 0.113 0.000 1.007 18 S CA 0.933 59.233 58.200 0.166 0.000 0.965 18 S CB -0.440 62.812 63.200 0.085 0.000 0.773 18 S HN 0.431 nan 8.310 nan 0.000 0.504 19 A N 0.587 123.462 122.820 0.091 0.000 2.169 19 A HA 0.471 4.791 4.320 0.000 0.000 0.210 19 A C 1.957 179.564 177.584 0.038 0.000 1.168 19 A CA 0.209 52.273 52.037 0.045 0.000 0.813 19 A CB -0.417 18.595 19.000 0.020 0.000 0.861 19 A HN 0.507 nan 8.150 nan 0.000 0.481 20 M N -0.070 119.563 119.600 0.057 0.000 2.557 20 M HA -0.050 4.430 4.480 0.000 0.000 0.259 20 M C 1.026 177.363 176.300 0.060 0.000 1.086 20 M CA 0.889 56.225 55.300 0.059 0.000 1.096 20 M CB -0.101 32.471 32.600 -0.047 0.000 1.424 20 M HN 0.391 nan 8.290 nan 0.000 0.488 21 E N 0.527 120.762 120.200 0.058 0.000 2.274 21 E HA -0.181 4.169 4.350 0.000 0.000 0.194 21 E C 1.621 178.247 176.600 0.043 0.000 0.996 21 E CA 0.948 57.385 56.400 0.061 0.000 0.840 21 E CB -0.130 29.622 29.700 0.087 0.000 0.772 21 E HN 0.701 nan 8.360 nan 0.000 0.491 22 R N -0.445 120.069 120.500 0.023 0.000 2.335 22 R HA 0.249 4.589 4.340 0.000 0.000 0.210 22 R C 0.820 177.095 176.300 -0.042 0.000 0.892 22 R CA 0.725 56.822 56.100 -0.004 0.000 1.048 22 R CB 0.559 30.852 30.300 -0.011 0.000 1.067 22 R HN 0.007 nan 8.270 nan 0.000 0.524 23 G N 0.575 109.338 108.800 -0.061 0.000 2.756 23 G HA2 -0.040 3.920 3.960 0.000 0.000 0.151 23 G HA3 -0.040 3.920 3.960 0.000 0.000 0.151 23 G C -0.799 173.904 174.900 -0.329 0.000 1.071 23 G CA -0.333 44.635 45.100 -0.220 0.000 0.881 23 G HN 0.108 nan 8.290 nan 0.000 0.517 24 V N 1.419 121.208 119.914 -0.208 0.000 2.380 24 V HA 0.481 4.601 4.120 0.000 0.000 0.272 24 V C -0.243 175.836 176.094 -0.024 0.000 1.011 24 V CA -1.446 60.752 62.300 -0.170 0.000 0.826 24 V CB 0.110 31.883 31.823 -0.084 0.000 1.040 24 V HN 0.329 nan 8.190 nan 0.000 0.441 25 Y N 1.574 121.726 120.300 -0.247 0.000 2.334 25 Y HA 0.771 5.321 4.550 0.000 0.000 0.325 25 Y C 0.885 176.476 175.900 -0.515 0.000 1.308 25 Y CA -1.800 56.040 58.100 -0.433 0.000 1.389 25 Y CB 1.735 39.870 38.460 -0.543 0.000 1.328 25 Y HN 0.687 nan 8.280 nan 0.000 0.532 26 S N 0.783 116.126 115.700 -0.595 0.000 2.599 26 S HA 0.649 5.119 4.470 0.000 0.000 0.269 26 S C -1.452 172.849 174.600 -0.500 0.000 1.135 26 S CA -0.900 57.026 58.200 -0.455 0.000 1.027 26 S CB -0.426 62.649 63.200 -0.208 0.000 1.129 26 S HN 0.382 nan 8.310 nan 0.000 0.458 27 F N 1.591 121.588 119.950 0.079 0.000 2.518 27 F HA 0.593 5.120 4.527 0.000 0.000 0.323 27 F C -0.259 175.658 175.800 0.194 0.000 1.129 27 F CA -1.010 57.087 58.000 0.162 0.000 0.920 27 F CB 1.048 40.114 39.000 0.110 0.000 1.160 27 F HN 0.540 nan 8.300 nan 0.000 0.440 28 W N 3.111 124.533 121.300 0.203 0.000 2.089 28 W HA 0.449 5.109 4.660 0.000 0.000 0.355 28 W C 0.217 176.808 176.519 0.119 0.000 1.305 28 W CA -0.515 56.903 57.345 0.121 0.000 1.281 28 W CB -0.014 29.501 29.460 0.091 0.000 1.183 28 W HN 0.332 nan 8.180 nan 0.000 0.604 29 V N -1.142 118.964 119.914 0.319 0.000 3.156 29 V HA 0.726 4.846 4.120 0.000 0.000 0.310 29 V C 0.101 176.304 176.094 0.182 0.000 1.234 29 V CA -1.068 61.358 62.300 0.210 0.000 1.065 29 V CB 1.006 32.912 31.823 0.139 0.000 1.088 29 V HN 0.658 nan 8.190 nan 0.000 0.451 30 S N 0.161 115.937 115.700 0.127 0.000 2.576 30 S HA 0.299 4.769 4.470 0.000 0.000 0.272 30 S C -1.734 172.921 174.600 0.093 0.000 1.352 30 S CA 0.086 58.347 58.200 0.101 0.000 1.021 30 S CB 0.358 63.602 63.200 0.072 0.000 0.887 30 S HN 0.770 nan 8.310 nan 0.000 0.542 31 P HA -0.018 nan 4.420 nan 0.000 0.224 31 P C -0.306 177.025 177.300 0.051 0.000 1.142 31 P CA 1.238 64.380 63.100 0.071 0.000 0.778 31 P CB 0.010 31.747 31.700 0.061 0.000 0.764 32 K N -0.408 120.020 120.400 0.047 0.000 2.613 32 K HA 0.712 5.032 4.320 0.000 0.000 0.248 32 K C -1.097 175.524 176.600 0.034 0.000 0.959 32 K CA -0.536 55.771 56.287 0.034 0.000 0.855 32 K CB 2.426 34.943 32.500 0.027 0.000 1.143 32 K HN -0.179 nan 8.250 nan 0.000 0.437 33 A N 1.237 124.075 122.820 0.029 0.000 2.590 33 A HA 0.578 4.898 4.320 0.000 0.000 0.294 33 A C -0.398 177.197 177.584 0.019 0.000 1.046 33 A CA -0.753 51.300 52.037 0.027 0.000 0.684 33 A CB 1.073 20.097 19.000 0.040 0.000 1.279 33 A HN 0.619 nan 8.150 nan 0.000 0.415 34 T N -1.173 113.389 114.554 0.015 0.000 2.898 34 T HA 0.524 4.874 4.350 0.000 0.000 0.283 34 T C 0.858 175.564 174.700 0.009 0.000 1.059 34 T CA 0.386 62.491 62.100 0.009 0.000 0.958 34 T CB 1.082 69.953 68.868 0.005 0.000 1.594 34 T HN 0.639 nan 8.240 nan 0.000 0.598 35 K N -0.866 119.537 120.400 0.005 0.000 2.365 35 K HA 0.136 4.456 4.320 0.000 0.000 0.195 35 K C 2.030 178.634 176.600 0.006 0.000 1.079 35 K CA 0.323 56.612 56.287 0.004 0.000 0.979 35 K CB 0.102 32.601 32.500 -0.003 0.000 0.929 35 K HN 0.685 nan 8.250 nan 0.000 0.523 36 T N 0.589 115.145 114.554 0.004 0.000 2.937 36 T HA -0.016 4.334 4.350 0.000 0.000 0.260 36 T C 1.293 175.995 174.700 0.003 0.000 1.051 36 T CA 0.914 63.016 62.100 0.003 0.000 1.141 36 T CB 0.026 68.894 68.868 0.000 0.000 0.879 36 T HN 0.252 nan 8.240 nan 0.000 0.459 37 E N 0.769 120.969 120.200 0.001 0.000 2.112 37 E HA 0.118 4.468 4.350 0.000 0.000 0.190 37 E C 2.056 178.657 176.600 0.002 0.000 0.979 37 E CA 0.445 56.841 56.400 -0.007 0.000 0.814 37 E CB -0.104 29.591 29.700 -0.008 0.000 0.762 37 E HN 0.428 nan 8.360 nan 0.000 0.460 38 I N 0.889 121.471 120.570 0.020 0.000 2.500 38 I HA -0.199 3.971 4.170 0.000 0.000 0.252 38 I C 2.180 178.329 176.117 0.053 0.000 1.142 38 I CA 0.975 62.301 61.300 0.044 0.000 1.451 38 I CB 0.108 38.137 38.000 0.049 0.000 1.093 38 I HN -0.043 nan 8.210 nan 0.000 0.430 39 K N 1.274 121.696 120.400 0.037 0.000 2.103 39 K HA -0.247 4.073 4.320 0.000 0.000 0.207 39 K C 1.098 177.733 176.600 0.058 0.000 1.048 39 K CA 2.208 58.519 56.287 0.040 0.000 0.930 39 K CB -0.155 32.359 32.500 0.024 0.000 0.716 39 K HN 0.596 nan 8.250 nan 0.000 0.444 40 D N -1.482 118.948 120.400 0.050 0.000 2.342 40 D HA 0.067 4.707 4.640 0.000 0.000 0.221 40 D C 0.644 177.004 176.300 0.100 0.000 1.101 40 D CA 0.163 54.207 54.000 0.073 0.000 0.837 40 D CB 0.860 41.682 40.800 0.038 0.000 0.938 40 D HN 0.190 nan 8.370 nan 0.000 0.508 41 A N -0.346 122.535 122.820 0.103 0.000 2.469 41 A HA 0.358 4.678 4.320 0.000 0.000 0.245 41 A C 1.502 179.227 177.584 0.234 0.000 1.221 41 A CA -0.215 51.906 52.037 0.139 0.000 0.946 41 A CB -0.029 19.020 19.000 0.082 0.000 1.049 41 A HN 0.248 nan 8.150 nan 0.000 0.529 42 I N -1.227 119.470 120.570 0.212 0.000 4.032 42 I HA 0.083 4.253 4.170 0.000 0.000 0.313 42 I C 1.839 178.105 176.117 0.250 0.000 1.272 42 I CA 1.031 62.474 61.300 0.238 0.000 1.307 42 I CB 0.078 38.175 38.000 0.161 0.000 1.155 42 I HN 0.288 nan 8.210 nan 0.000 0.431 43 Q N -0.284 119.635 119.800 0.199 0.000 2.163 43 Q HA -0.004 4.336 4.340 0.000 0.000 0.198 43 Q C 1.501 177.622 176.000 0.202 0.000 0.954 43 Q CA 0.753 56.661 55.803 0.175 0.000 0.851 43 Q CB -0.101 28.706 28.738 0.116 0.000 0.928 43 Q HN 0.471 nan 8.270 nan 0.000 0.459 44 Q N -0.324 119.605 119.800 0.215 0.000 2.403 44 Q HA 0.140 4.480 4.340 0.000 0.000 0.203 44 Q C 1.335 177.439 176.000 0.173 0.000 0.932 44 Q CA 0.402 56.290 55.803 0.143 0.000 0.945 44 Q CB 0.608 29.437 28.738 0.151 0.000 1.045 44 Q HN 0.307 nan 8.270 nan 0.000 0.511 45 A N -0.908 122.127 122.820 0.357 0.000 1.956 45 A HA 0.043 4.363 4.320 0.000 0.000 0.212 45 A C 1.275 179.047 177.584 0.313 0.000 1.188 45 A CA 0.612 52.947 52.037 0.496 0.000 0.675 45 A CB 0.004 19.388 19.000 0.640 0.000 0.845 45 A HN 0.208 nan 8.150 nan 0.000 0.455 46 F N -1.312 118.733 119.950 0.158 0.000 2.490 46 F HA 0.437 4.964 4.527 0.000 0.000 0.280 46 F C 1.550 177.407 175.800 0.095 0.000 1.030 46 F CA 0.421 58.491 58.000 0.115 0.000 1.367 46 F CB 0.089 39.168 39.000 0.133 0.000 1.131 46 F HN 0.318 nan 8.300 nan 0.000 0.632 47 G N 0.995 109.971 108.800 0.293 0.000 2.756 47 G HA2 0.205 4.165 3.960 0.000 0.000 0.151 47 G HA3 0.205 4.165 3.960 0.000 0.000 0.151 47 G C -1.277 173.712 174.900 0.147 0.000 1.071 47 G CA -0.090 45.111 45.100 0.168 0.000 0.881 47 G HN 0.430 nan 8.290 nan 0.000 0.517 48 V N 0.856 120.855 119.914 0.142 0.000 3.036 48 V HA 0.727 4.847 4.120 0.000 0.000 0.288 48 V C 0.038 176.174 176.094 0.070 0.000 1.407 48 V CA -0.814 61.544 62.300 0.096 0.000 0.983 48 V CB 1.726 33.608 31.823 0.098 0.000 1.128 48 V HN 0.954 nan 8.190 nan 0.000 0.439 49 R N 4.487 125.011 120.500 0.040 0.000 2.543 49 R HA 0.710 5.050 4.340 0.000 0.000 0.277 49 R C -0.977 175.324 176.300 0.001 0.000 1.074 49 R CA -0.391 55.724 56.100 0.024 0.000 1.076 49 R CB 0.943 31.253 30.300 0.016 0.000 0.993 49 R HN 0.465 nan 8.270 nan 0.000 0.459 50 V N 2.903 122.816 119.914 -0.000 0.000 2.864 50 V HA 0.330 4.450 4.120 0.000 0.000 0.314 50 V C 0.885 176.964 176.094 -0.025 0.000 1.073 50 V CA -0.823 61.462 62.300 -0.026 0.000 0.956 50 V CB 1.751 33.563 31.823 -0.019 0.000 1.023 50 V HN 0.825 nan 8.190 nan 0.000 0.435 51 I N 1.222 121.766 120.570 -0.043 0.000 3.132 51 I HA 0.379 4.549 4.170 0.000 0.000 0.255 51 I C 1.412 177.507 176.117 -0.037 0.000 1.118 51 I CA 0.818 62.097 61.300 -0.036 0.000 1.463 51 I CB 0.014 37.989 38.000 -0.042 0.000 1.356 51 I HN 0.745 nan 8.210 nan 0.000 0.463 52 G N 2.108 110.878 108.800 -0.051 0.000 2.389 52 G HA2 0.618 4.578 3.960 0.000 0.000 0.317 52 G HA3 0.618 4.578 3.960 0.000 0.000 0.317 52 G C -0.984 173.886 174.900 -0.050 0.000 1.137 52 G CA -0.096 44.974 45.100 -0.050 0.000 0.870 52 G HN 0.084 nan 8.290 nan 0.000 0.496 53 I N 0.649 121.195 120.570 -0.041 0.000 2.735 53 I HA 0.469 4.639 4.170 0.000 0.000 0.287 53 I C -1.482 174.615 176.117 -0.033 0.000 1.452 53 I CA -0.374 60.904 61.300 -0.036 0.000 1.061 53 I CB 1.556 39.547 38.000 -0.015 0.000 1.383 53 I HN 0.622 nan 8.210 nan 0.000 0.425 54 S N 5.002 120.676 115.700 -0.042 0.000 2.599 54 S HA 0.893 5.363 4.470 0.000 0.000 0.294 54 S C -1.069 173.505 174.600 -0.044 0.000 1.094 54 S CA -0.206 57.968 58.200 -0.043 0.000 0.931 54 S CB 2.029 65.196 63.200 -0.055 0.000 1.093 54 S HN 0.852 nan 8.310 nan 0.000 0.488 55 T N 3.020 117.552 114.554 -0.037 0.000 3.295 55 T HA 0.605 4.955 4.350 0.000 0.000 0.331 55 T C -1.765 172.918 174.700 -0.029 0.000 1.142 55 T CA -0.531 61.549 62.100 -0.032 0.000 1.078 55 T CB 0.573 69.437 68.868 -0.006 0.000 1.150 55 T HN 0.832 nan 8.240 nan 0.000 0.465 56 M N 2.066 121.642 119.600 -0.039 0.000 2.603 56 M HA 0.566 5.046 4.480 0.000 0.000 0.275 56 M C -0.707 175.577 176.300 -0.026 0.000 1.226 56 M CA -1.350 53.933 55.300 -0.028 0.000 0.870 56 M CB 0.010 32.589 32.600 -0.035 0.000 1.716 56 M HN 0.455 nan 8.290 nan 0.000 0.482 57 N N 0.372 119.067 118.700 -0.008 0.000 2.356 57 N HA 0.369 5.109 4.740 0.000 0.000 0.252 57 N C -0.915 174.592 175.510 -0.005 0.000 1.241 57 N CA -0.366 52.687 53.050 0.006 0.000 0.861 57 N CB 0.193 38.688 38.487 0.013 0.000 1.075 57 N HN 0.650 nan 8.380 nan 0.000 0.461 58 V N 1.648 121.572 119.914 0.016 0.000 2.454 58 V HA 0.350 4.470 4.120 0.000 0.000 0.267 58 V C -2.084 174.055 176.094 0.075 0.000 0.993 58 V CA -1.254 61.053 62.300 0.013 0.000 0.836 58 V CB 1.058 32.843 31.823 -0.064 0.000 1.055 58 V HN 0.762 nan 8.190 nan 0.000 0.452 59 P HA 0.511 nan 4.420 nan 0.000 0.279 59 P C 0.202 177.552 177.300 0.083 0.000 1.282 59 P CA -0.175 62.967 63.100 0.070 0.000 0.788 59 P CB 1.695 33.422 31.700 0.046 0.000 1.139 60 G N -0.380 108.465 108.800 0.076 0.000 3.747 60 G HA2 0.097 4.057 3.960 0.000 0.000 0.289 60 G HA3 0.097 4.057 3.960 0.000 0.000 0.289 60 G C -0.734 174.201 174.900 0.058 0.000 3.650 60 G CA -0.520 44.625 45.100 0.076 0.000 0.560 60 G HN 0.556 nan 8.290 nan 0.000 0.267 61 K N 1.823 122.251 120.400 0.047 0.000 2.416 61 K HA 0.423 4.743 4.320 0.000 0.000 0.283 61 K C -0.088 176.534 176.600 0.038 0.000 1.037 61 K CA -0.198 56.113 56.287 0.040 0.000 0.995 61 K CB 0.650 33.170 32.500 0.034 0.000 0.938 61 K HN 0.455 nan 8.250 nan 0.000 0.475 62 R N 3.691 124.212 120.500 0.036 0.000 2.604 62 R HA 0.305 4.645 4.340 0.000 0.000 0.270 62 R C -1.726 174.594 176.300 0.033 0.000 1.052 62 R CA -0.516 55.604 56.100 0.033 0.000 0.902 62 R CB 1.428 31.747 30.300 0.033 0.000 1.233 62 R HN 0.978 nan 8.270 nan 0.000 0.455 63 K N 1.466 121.884 120.400 0.031 0.000 2.597 63 K HA 0.500 4.820 4.320 0.000 0.000 0.278 63 K C -0.325 176.291 176.600 0.028 0.000 0.984 63 K CA -1.019 55.288 56.287 0.034 0.000 0.775 63 K CB 1.269 33.796 32.500 0.044 0.000 1.465 63 K HN 0.461 nan 8.250 nan 0.000 0.351 64 R N -0.373 120.145 120.500 0.030 0.000 2.242 64 R HA 0.449 4.789 4.340 0.000 0.000 0.138 64 R C -0.433 175.875 176.300 0.013 0.000 2.004 64 R CA 0.103 56.215 56.100 0.021 0.000 1.618 64 R CB 0.866 31.180 30.300 0.023 0.000 1.371 64 R HN 0.324 nan 8.270 nan 0.000 0.480 65 V N -0.194 119.728 119.914 0.013 0.000 3.007 65 V HA 0.784 4.904 4.120 0.000 0.000 0.311 65 V C -0.408 175.673 176.094 -0.022 0.000 1.120 65 V CA -0.399 61.896 62.300 -0.008 0.000 0.980 65 V CB 1.765 33.581 31.823 -0.012 0.000 1.033 65 V HN 0.865 nan 8.190 nan 0.000 0.429 66 G N 2.364 111.122 108.800 -0.071 0.000 2.334 66 G HA2 0.069 4.029 3.960 0.000 0.000 0.566 66 G HA3 0.069 4.029 3.960 0.000 0.000 0.566 66 G C -0.686 174.091 174.900 -0.205 0.000 1.413 66 G CA -0.788 44.209 45.100 -0.172 0.000 0.993 66 G HN 0.625 nan 8.290 nan 0.000 0.642 67 R N -0.365 119.892 120.500 -0.406 0.000 2.515 67 R HA 0.293 4.633 4.340 0.000 0.000 0.294 67 R C 0.220 176.395 176.300 -0.208 0.000 1.021 67 R CA -0.169 55.764 56.100 -0.279 0.000 1.081 67 R CB -0.086 30.063 30.300 -0.251 0.000 1.263 67 R HN 0.279 nan 8.270 nan 0.000 0.557 68 F N 0.863 120.815 119.950 0.004 0.000 2.898 68 F HA 0.279 4.806 4.527 0.000 0.000 0.290 68 F C 0.967 176.770 175.800 0.005 0.000 1.195 68 F CA -1.072 56.931 58.000 0.004 0.000 1.387 68 F CB -0.897 38.105 39.000 0.004 0.000 0.976 68 F HN -0.058 nan 8.300 nan 0.000 0.510 69 I N -0.393 120.265 120.570 0.146 0.000 4.936 69 I HA -0.290 3.880 4.170 0.000 0.000 0.038 69 I C 0.856 177.024 176.117 0.085 0.000 0.647 69 I CA 1.296 62.651 61.300 0.091 0.000 0.260 69 I CB -1.107 36.943 38.000 0.084 0.000 0.416 69 I HN 0.336 nan 8.210 nan 0.000 0.151 70 G N 0.396 109.236 108.800 0.066 0.000 2.759 70 G HA2 0.568 4.528 3.960 0.000 0.000 0.297 70 G HA3 0.568 4.528 3.960 0.000 0.000 0.297 70 G C -1.545 173.382 174.900 0.045 0.000 1.434 70 G CA -0.304 44.828 45.100 0.054 0.000 0.980 70 G HN 0.686 nan 8.290 nan 0.000 0.531 71 Q N 0.483 120.307 119.800 0.040 0.000 2.259 71 Q HA 0.612 4.952 4.340 0.000 0.000 0.246 71 Q C -0.095 175.926 176.000 0.034 0.000 0.920 71 Q CA -0.336 55.487 55.803 0.033 0.000 0.895 71 Q CB 0.947 29.700 28.738 0.026 0.000 1.220 71 Q HN 0.447 nan 8.270 nan 0.000 0.439 72 R N 3.352 123.872 120.500 0.033 0.000 2.287 72 R HA 0.353 4.693 4.340 0.000 0.000 0.316 72 R C -0.944 175.382 176.300 0.043 0.000 1.050 72 R CA -0.484 55.639 56.100 0.038 0.000 0.983 72 R CB 0.617 30.938 30.300 0.034 0.000 1.140 72 R HN 0.673 nan 8.270 nan 0.000 0.528 73 N N 3.005 121.735 118.700 0.051 0.000 2.430 73 N HA 0.064 4.804 4.740 0.000 0.000 0.265 73 N C -1.095 174.467 175.510 0.087 0.000 1.100 73 N CA 0.018 53.104 53.050 0.060 0.000 0.961 73 N CB 1.542 40.060 38.487 0.053 0.000 1.075 73 N HN 0.407 nan 8.380 nan 0.000 0.478 74 D N 1.769 122.220 120.400 0.086 0.000 2.349 74 D HA 0.352 4.992 4.640 0.000 0.000 0.232 74 D C -0.392 175.992 176.300 0.139 0.000 1.071 74 D CA -0.491 53.570 54.000 0.101 0.000 0.832 74 D CB 1.019 41.859 40.800 0.067 0.000 1.086 74 D HN 0.263 nan 8.370 nan 0.000 0.504 75 R N 2.210 122.841 120.500 0.218 0.000 2.467 75 R HA 0.268 4.608 4.340 0.000 0.000 0.299 75 R C -0.481 175.973 176.300 0.257 0.000 1.120 75 R CA -0.932 55.362 56.100 0.322 0.000 0.940 75 R CB 1.348 31.983 30.300 0.558 0.000 1.161 75 R HN 0.227 nan 8.270 nan 0.000 0.506 76 K N 2.314 122.795 120.400 0.134 0.000 2.440 76 K HA 0.074 4.394 4.320 0.000 0.000 0.270 76 K C -0.286 176.278 176.600 -0.059 0.000 0.980 76 K CA 0.202 56.498 56.287 0.015 0.000 0.953 76 K CB 0.523 33.040 32.500 0.028 0.000 0.925 76 K HN 0.319 nan 8.250 nan 0.000 0.497 77 K N 0.367 120.630 120.400 -0.229 0.000 2.378 77 K HA 0.518 4.838 4.320 0.000 0.000 0.252 77 K C -1.337 175.147 176.600 -0.194 0.000 0.931 77 K CA -0.803 55.258 56.287 -0.377 0.000 0.794 77 K CB 2.274 34.334 32.500 -0.733 0.000 1.181 77 K HN 0.677 nan 8.250 nan 0.000 0.425 78 A N 3.588 126.338 122.820 -0.115 0.000 2.330 78 A HA 0.589 4.909 4.320 0.000 0.000 0.313 78 A C -0.628 176.894 177.584 -0.103 0.000 1.124 78 A CA -0.715 51.282 52.037 -0.066 0.000 0.774 78 A CB 0.280 19.290 19.000 0.017 0.000 1.198 78 A HN 0.740 nan 8.150 nan 0.000 0.465 79 I N 4.625 125.125 120.570 -0.116 0.000 2.412 79 I HA 0.238 4.408 4.170 0.000 0.000 0.279 79 I C 0.509 176.551 176.117 -0.125 0.000 1.063 79 I CA -0.703 60.513 61.300 -0.140 0.000 1.193 79 I CB 1.005 38.928 38.000 -0.127 0.000 1.370 79 I HN 0.589 nan 8.210 nan 0.000 0.479 80 V N 4.408 124.237 119.914 -0.142 0.000 3.489 80 V HA 0.559 4.679 4.120 0.000 0.000 0.297 80 V C -0.056 175.932 176.094 -0.177 0.000 1.071 80 V CA -0.282 61.942 62.300 -0.127 0.000 1.074 80 V CB 1.571 33.331 31.823 -0.105 0.000 1.188 80 V HN 0.924 nan 8.190 nan 0.000 0.458 81 R N 0.887 121.279 120.500 -0.179 0.000 2.594 81 R HA 0.656 4.996 4.340 0.000 0.000 0.265 81 R C -1.884 174.293 176.300 -0.205 0.000 1.070 81 R CA -0.751 55.219 56.100 -0.217 0.000 0.909 81 R CB 1.548 31.759 30.300 -0.148 0.000 1.243 81 R HN 0.900 nan 8.270 nan 0.000 0.455 82 L N 3.020 124.091 121.223 -0.253 0.000 2.334 82 L HA 0.682 5.022 4.340 0.000 0.000 0.270 82 L C 0.796 177.589 176.870 -0.127 0.000 1.018 82 L CA -0.553 54.174 54.840 -0.187 0.000 0.811 82 L CB 1.815 43.728 42.059 -0.243 0.000 1.271 82 L HN 0.935 nan 8.230 nan 0.000 0.443 83 A N 0.666 123.436 122.820 -0.084 0.000 1.884 83 A HA 0.004 4.324 4.320 0.000 0.000 0.212 83 A C 1.805 179.359 177.584 -0.050 0.000 1.265 83 A CA 0.862 52.864 52.037 -0.060 0.000 0.626 83 A CB -0.134 18.842 19.000 -0.041 0.000 0.943 83 A HN 0.785 nan 8.150 nan 0.000 0.466 84 E N -0.438 119.739 120.200 -0.040 0.000 2.413 84 E HA 0.197 4.547 4.350 0.000 0.000 0.203 84 E C 0.971 177.556 176.600 -0.025 0.000 0.957 84 E CA 0.421 56.806 56.400 -0.027 0.000 0.950 84 E CB 0.049 29.741 29.700 -0.014 0.000 0.957 84 E HN 0.395 nan 8.360 nan 0.000 0.497 85 G N 1.502 110.282 108.800 -0.033 0.000 2.346 85 G HA2 0.004 3.964 3.960 0.000 0.000 0.275 85 G HA3 0.004 3.964 3.960 0.000 0.000 0.275 85 G C 0.184 175.061 174.900 -0.038 0.000 1.190 85 G CA -0.186 44.901 45.100 -0.021 0.000 1.015 85 G HN 0.224 nan 8.290 nan 0.000 0.441 86 Q N 0.971 120.772 119.800 0.002 0.000 2.297 86 Q HA 0.079 4.419 4.340 0.000 0.000 0.203 86 Q C 0.956 177.007 176.000 0.086 0.000 0.931 86 Q CA 0.778 56.590 55.803 0.016 0.000 0.885 86 Q CB 0.350 29.101 28.738 0.022 0.000 0.991 86 Q HN 0.628 nan 8.270 nan 0.000 0.498 87 S N -0.549 115.216 115.700 0.109 0.000 2.588 87 S HA 0.512 4.982 4.470 0.000 0.000 0.275 87 S C 0.428 175.135 174.600 0.178 0.000 1.130 87 S CA -0.930 57.372 58.200 0.171 0.000 0.855 87 S CB 1.294 64.558 63.200 0.107 0.000 1.116 87 S HN 0.291 nan 8.310 nan 0.000 0.472 88 I N -2.518 118.182 120.570 0.217 0.000 3.673 88 I HA 0.450 4.620 4.170 0.000 0.000 0.281 88 I C 1.047 177.261 176.117 0.162 0.000 1.182 88 I CA -0.182 61.250 61.300 0.219 0.000 1.391 88 I CB 0.021 38.222 38.000 0.336 0.000 1.383 88 I HN 0.637 nan 8.210 nan 0.000 0.456 89 E N 1.163 121.442 120.200 0.132 0.000 3.968 89 E HA 0.497 4.847 4.350 0.000 0.000 0.219 89 E C 1.036 177.665 176.600 0.049 0.000 1.310 89 E CA 0.644 57.094 56.400 0.083 0.000 1.622 89 E CB 0.724 30.472 29.700 0.081 0.000 1.730 89 E HN 0.336 nan 8.360 nan 0.000 0.629 90 A N -0.052 122.788 122.820 0.033 0.000 2.726 90 A HA 0.191 4.511 4.320 0.000 0.000 0.192 90 A C 1.028 178.603 177.584 -0.015 0.000 1.412 90 A CA -0.202 51.842 52.037 0.011 0.000 1.073 90 A CB 0.285 19.289 19.000 0.007 0.000 1.331 90 A HN 0.111 nan 8.150 nan 0.000 0.537 91 L N 0.055 121.260 121.223 -0.030 0.000 2.465 91 L HA 0.022 4.362 4.340 0.000 0.000 0.224 91 L C 2.497 179.255 176.870 -0.186 0.000 1.145 91 L CA 1.901 56.687 54.840 -0.089 0.000 0.834 91 L CB -1.583 40.431 42.059 -0.075 0.000 0.944 91 L HN 0.522 nan 8.230 nan 0.000 0.451 92 A N -0.246 122.490 122.820 -0.140 0.000 2.030 92 A HA 0.167 4.487 4.320 0.000 0.000 0.215 92 A C 2.133 179.671 177.584 -0.078 0.000 1.164 92 A CA 0.951 52.919 52.037 -0.115 0.000 0.697 92 A CB -0.481 18.546 19.000 0.046 0.000 0.827 92 A HN 0.375 nan 8.150 nan 0.000 0.457 93 G N -0.522 108.256 108.800 -0.037 0.000 3.181 93 G HA2 0.272 4.232 3.960 0.000 0.000 0.219 93 G HA3 0.272 4.232 3.960 0.000 0.000 0.219 93 G C 0.603 175.506 174.900 0.005 0.000 1.182 93 G CA -0.260 44.838 45.100 -0.003 0.000 0.791 93 G HN 0.589 nan 8.290 nan 0.000 0.537 94 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 94 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 94 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 94 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481