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 2wb1_1_I DATA FIRST_RESID 11 DATA SEQUENCE QDLHFNEVFI SLWQNRLTRY EIARVISARA LQLAMGAPAL IDINNLSSTD DATA SEQUENCE VISIAEEEFR RGVLPITIRR RLPNGKIILL SL 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.089 176.000 0.148 0.000 1.003 11 Q CA 0.000 55.889 55.803 0.144 0.000 1.022 11 Q CB 0.000 28.780 28.738 0.070 0.000 1.108 12 D N 1.864 122.323 120.400 0.099 0.000 2.382 12 D HA 0.122 4.762 4.640 -0.000 0.000 0.240 12 D C 1.059 177.427 176.300 0.113 0.000 1.146 12 D CA 0.372 54.425 54.000 0.089 0.000 0.897 12 D CB 0.820 41.654 40.800 0.057 0.000 1.197 12 D HN 0.146 nan 8.370 nan 0.000 0.432 13 L N 0.632 121.925 121.223 0.117 0.000 4.269 13 L HA -0.357 3.983 4.340 -0.000 0.000 0.431 13 L C 1.466 178.425 176.870 0.147 0.000 1.139 13 L CA 0.442 55.354 54.840 0.120 0.000 0.982 13 L CB -1.958 40.141 42.059 0.066 0.000 1.915 13 L HN 0.614 nan 8.230 nan 0.000 1.015 14 H N -0.013 119.106 119.070 0.081 0.000 2.273 14 H HA -0.325 4.231 4.556 -0.000 0.000 0.284 14 H C 1.777 177.180 175.328 0.125 0.000 1.113 14 H CA 3.105 59.208 56.048 0.092 0.000 1.169 14 H CB -0.176 29.647 29.762 0.100 0.000 1.349 14 H HN 0.526 nan 8.280 nan 0.000 0.484 15 F N 0.929 121.000 119.950 0.203 0.000 2.098 15 F HA -0.119 4.408 4.527 -0.000 0.000 0.294 15 F C 2.088 177.954 175.800 0.109 0.000 1.107 15 F CA 1.704 59.792 58.000 0.147 0.000 1.234 15 F CB -0.674 38.410 39.000 0.140 0.000 1.002 15 F HN 0.170 nan 8.300 nan 0.000 0.472 16 N N 0.803 119.400 118.700 -0.171 0.000 2.192 16 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 16 N C 1.643 177.022 175.510 -0.218 0.000 1.013 16 N CA 1.806 54.660 53.050 -0.327 0.000 0.863 16 N CB -0.431 38.026 38.487 -0.050 0.000 0.990 16 N HN 0.533 nan 8.380 nan 0.000 0.430 17 E N 0.018 120.141 120.200 -0.128 0.000 2.106 17 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 17 E C 1.855 178.395 176.600 -0.101 0.000 0.984 17 E CA 0.918 57.269 56.400 -0.082 0.000 0.806 17 E CB 0.028 29.691 29.700 -0.061 0.000 0.750 17 E HN 0.180 nan 8.360 nan 0.000 0.458 18 V N 1.265 121.086 119.914 -0.156 0.000 2.343 18 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 18 V C 2.058 178.050 176.094 -0.169 0.000 1.051 18 V CA 1.751 63.962 62.300 -0.147 0.000 1.036 18 V CB -0.672 31.079 31.823 -0.121 0.000 0.654 18 V HN 0.210 nan 8.190 nan 0.000 0.451 19 F N 0.770 120.456 119.950 -0.441 0.000 2.065 19 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 19 F C 2.168 177.871 175.800 -0.162 0.000 1.112 19 F CA 2.087 59.860 58.000 -0.379 0.000 1.212 19 F CB -0.204 38.450 39.000 -0.577 0.000 0.975 19 F HN 0.042 nan 8.300 nan 0.000 0.476 20 I N 0.168 120.837 120.570 0.166 0.000 2.069 20 I HA -0.410 3.760 4.170 -0.000 0.000 0.237 20 I C 2.776 178.925 176.117 0.053 0.000 1.053 20 I CA 1.753 63.153 61.300 0.166 0.000 1.311 20 I CB -1.176 36.891 38.000 0.111 0.000 1.030 20 I HN 0.322 nan 8.210 nan 0.000 0.398 21 S N 1.563 117.257 115.700 -0.009 0.000 2.392 21 S HA -0.223 4.247 4.470 -0.000 0.000 0.232 21 S C 1.964 176.527 174.600 -0.062 0.000 1.041 21 S CA 1.539 59.721 58.200 -0.029 0.000 1.026 21 S CB -1.033 62.137 63.200 -0.049 0.000 0.845 21 S HN 0.464 nan 8.310 nan 0.000 0.465 22 L N -1.706 119.420 121.223 -0.163 0.000 2.395 22 L HA 0.198 4.538 4.340 -0.000 0.000 0.218 22 L C 2.307 179.019 176.870 -0.263 0.000 1.130 22 L CA 0.733 55.409 54.840 -0.274 0.000 0.826 22 L CB -0.275 41.523 42.059 -0.436 0.000 0.941 22 L HN 0.405 nan 8.230 nan 0.000 0.451 23 W N -0.643 120.536 121.300 -0.200 0.000 2.996 23 W HA -0.008 4.652 4.660 0.000 0.000 0.270 23 W C 2.314 178.799 176.519 -0.056 0.000 1.280 23 W CA -0.418 56.842 57.345 -0.141 0.000 1.549 23 W CB 0.416 29.784 29.460 -0.154 0.000 1.079 23 W HN 0.101 nan 8.180 nan 0.000 0.629 24 Q N 0.648 120.575 119.800 0.211 0.000 2.515 24 Q HA -0.199 4.141 4.340 -0.000 0.000 0.215 24 Q C 1.334 177.404 176.000 0.117 0.000 0.983 24 Q CA 1.107 56.987 55.803 0.127 0.000 0.905 24 Q CB -0.020 28.762 28.738 0.074 0.000 0.961 24 Q HN 0.287 nan 8.270 nan 0.000 0.503 25 N N -0.524 118.272 118.700 0.160 0.000 2.124 25 N HA 0.010 4.750 4.740 -0.000 0.000 0.189 25 N C 0.571 176.172 175.510 0.152 0.000 1.050 25 N CA 0.992 54.120 53.050 0.129 0.000 0.848 25 N CB 0.243 38.792 38.487 0.104 0.000 1.027 25 N HN 0.028 nan 8.380 nan 0.000 0.435 26 R N -1.237 119.421 120.500 0.263 0.000 3.080 26 R HA 0.540 4.880 4.340 -0.000 0.000 0.248 26 R C -1.452 174.873 176.300 0.042 0.000 1.324 26 R CA -0.686 55.521 56.100 0.179 0.000 1.036 26 R CB 0.296 30.710 30.300 0.190 0.000 1.360 26 R HN -0.060 nan 8.270 nan 0.000 0.479 27 L N 0.585 121.783 121.223 -0.042 0.000 2.331 27 L HA 0.401 4.741 4.340 -0.000 0.000 0.275 27 L C 0.283 176.943 176.870 -0.351 0.000 1.022 27 L CA -0.363 54.364 54.840 -0.188 0.000 0.812 27 L CB 1.609 43.661 42.059 -0.011 0.000 1.257 27 L HN 0.824 nan 8.230 nan 0.000 0.435 28 T N -1.446 112.832 114.554 -0.459 0.000 2.795 28 T HA 0.140 4.490 4.350 -0.000 0.000 0.314 28 T C 1.306 175.893 174.700 -0.188 0.000 1.069 28 T CA -0.179 61.709 62.100 -0.353 0.000 1.071 28 T CB 0.439 69.204 68.868 -0.171 0.000 0.988 28 T HN 0.568 nan 8.240 nan 0.000 0.543 29 R N 0.390 120.748 120.500 -0.236 0.000 2.117 29 R HA -0.124 4.216 4.340 -0.000 0.000 0.243 29 R C 1.984 178.051 176.300 -0.388 0.000 1.143 29 R CA 2.027 57.895 56.100 -0.388 0.000 0.968 29 R CB -0.520 29.370 30.300 -0.684 0.000 0.863 29 R HN 0.783 nan 8.270 nan 0.000 0.444 30 Y N -0.016 120.233 120.300 -0.084 0.000 2.347 30 Y HA -0.006 4.544 4.550 -0.000 0.000 0.294 30 Y C 2.167 178.009 175.900 -0.097 0.000 1.117 30 Y CA 0.548 58.600 58.100 -0.079 0.000 1.184 30 Y CB -0.046 38.377 38.460 -0.062 0.000 1.047 30 Y HN 0.041 nan 8.280 nan 0.000 0.546 31 E N 0.769 120.986 120.200 0.029 0.000 2.017 31 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 31 E C 2.082 178.626 176.600 -0.093 0.000 0.997 31 E CA 1.699 58.080 56.400 -0.032 0.000 0.804 31 E CB -0.333 29.335 29.700 -0.053 0.000 0.757 31 E HN 0.399 nan 8.360 nan 0.000 0.448 32 I N 1.286 121.773 120.570 -0.138 0.000 2.151 32 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 32 I C 2.570 178.490 176.117 -0.330 0.000 1.080 32 I CA 1.184 62.303 61.300 -0.302 0.000 1.339 32 I CB -0.429 37.428 38.000 -0.239 0.000 1.039 32 I HN 0.130 nan 8.210 nan 0.000 0.409 33 A N 0.691 123.387 122.820 -0.206 0.000 1.883 33 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 33 A C 2.331 179.842 177.584 -0.121 0.000 1.186 33 A CA 2.245 54.190 52.037 -0.155 0.000 0.624 33 A CB -0.605 18.334 19.000 -0.102 0.000 0.822 33 A HN 0.330 nan 8.150 nan 0.000 0.444 34 R N 0.156 120.606 120.500 -0.083 0.000 2.081 34 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 34 R C 2.033 178.286 176.300 -0.078 0.000 1.131 34 R CA 2.207 58.274 56.100 -0.055 0.000 0.960 34 R CB -0.996 29.289 30.300 -0.024 0.000 0.856 34 R HN 0.549 nan 8.270 nan 0.000 0.436 35 V N -1.353 118.488 119.914 -0.122 0.000 2.379 35 V HA -0.110 4.010 4.120 -0.000 0.000 0.245 35 V C 2.165 178.172 176.094 -0.144 0.000 1.044 35 V CA 1.385 63.614 62.300 -0.117 0.000 1.036 35 V CB -0.618 31.140 31.823 -0.107 0.000 0.664 35 V HN 0.120 nan 8.190 nan 0.000 0.453 36 I N 1.537 121.966 120.570 -0.235 0.000 2.127 36 I HA -0.207 3.963 4.170 -0.000 0.000 0.241 36 I C 2.840 178.898 176.117 -0.099 0.000 1.075 36 I CA 2.171 63.358 61.300 -0.188 0.000 1.334 36 I CB -1.677 36.190 38.000 -0.221 0.000 1.040 36 I HN 0.382 nan 8.210 nan 0.000 0.405 37 S N 1.103 116.751 115.700 -0.087 0.000 2.365 37 S HA -0.228 4.242 4.470 -0.000 0.000 0.225 37 S C 2.242 176.819 174.600 -0.037 0.000 1.039 37 S CA 1.663 59.832 58.200 -0.051 0.000 1.033 37 S CB -0.508 62.667 63.200 -0.042 0.000 0.887 37 S HN 0.585 nan 8.310 nan 0.000 0.447 38 A N 1.759 124.556 122.820 -0.037 0.000 1.851 38 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 38 A C 2.121 179.696 177.584 -0.014 0.000 1.195 38 A CA 2.051 54.075 52.037 -0.022 0.000 0.622 38 A CB -0.676 18.313 19.000 -0.018 0.000 0.831 38 A HN 0.344 nan 8.150 nan 0.000 0.444 39 R N -0.128 120.363 120.500 -0.014 0.000 2.083 39 R HA -0.072 4.268 4.340 -0.000 0.000 0.237 39 R C 2.253 178.551 176.300 -0.004 0.000 1.137 39 R CA 1.906 58.006 56.100 -0.001 0.000 0.951 39 R CB -0.961 29.346 30.300 0.011 0.000 0.851 39 R HN 0.451 nan 8.270 nan 0.000 0.434 40 A N 0.206 123.018 122.820 -0.012 0.000 1.958 40 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 40 A C 2.085 179.664 177.584 -0.007 0.000 1.178 40 A CA 1.716 53.746 52.037 -0.011 0.000 0.642 40 A CB -0.701 18.288 19.000 -0.019 0.000 0.816 40 A HN 0.352 nan 8.150 nan 0.000 0.453 41 L N -0.550 120.667 121.223 -0.009 0.000 2.044 41 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 41 L C 2.655 179.524 176.870 -0.003 0.000 1.075 41 L CA 2.171 57.007 54.840 -0.006 0.000 0.747 41 L CB -0.665 41.389 42.059 -0.007 0.000 0.903 41 L HN 0.508 nan 8.230 nan 0.000 0.435 42 Q N -0.683 119.116 119.800 -0.001 0.000 1.985 42 Q HA -0.273 4.067 4.340 -0.000 0.000 0.207 42 Q C 2.272 178.273 176.000 0.003 0.000 0.996 42 Q CA 2.334 58.138 55.803 0.002 0.000 0.851 42 Q CB -0.565 28.176 28.738 0.004 0.000 0.921 42 Q HN 0.454 nan 8.270 nan 0.000 0.418 43 L N 0.301 121.526 121.223 0.004 0.000 2.043 43 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 43 L C 2.539 179.410 176.870 0.003 0.000 1.075 43 L CA 1.249 56.092 54.840 0.005 0.000 0.752 43 L CB -0.673 41.390 42.059 0.007 0.000 0.891 43 L HN 0.289 nan 8.230 nan 0.000 0.432 44 A N -0.419 122.402 122.820 0.001 0.000 1.877 44 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 44 A C 2.113 179.697 177.584 0.000 0.000 1.186 44 A CA 1.652 53.690 52.037 0.000 0.000 0.620 44 A CB -0.539 18.460 19.000 -0.001 0.000 0.822 44 A HN 0.390 nan 8.150 nan 0.000 0.443 45 M N -0.126 119.474 119.600 0.000 0.000 2.793 45 M HA 0.107 4.587 4.480 -0.000 0.000 0.215 45 M C 1.010 177.311 176.300 0.001 0.000 1.087 45 M CA 0.701 56.002 55.300 0.000 0.000 1.033 45 M CB -0.598 32.002 32.600 0.000 0.000 1.760 45 M HN 0.639 nan 8.290 nan 0.000 0.514 46 G N 1.190 109.991 108.800 0.002 0.000 2.324 46 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.292 46 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.292 46 G C 0.102 175.004 174.900 0.003 0.000 1.079 46 G CA 0.081 45.182 45.100 0.003 0.000 1.026 46 G HN 0.689 nan 8.290 nan 0.000 0.506 47 A N 0.306 123.128 122.820 0.004 0.000 2.301 47 A HA 0.948 5.268 4.320 -0.000 0.000 0.287 47 A C -1.377 176.211 177.584 0.006 0.000 1.274 47 A CA -0.590 51.450 52.037 0.005 0.000 0.865 47 A CB 0.431 19.435 19.000 0.006 0.000 1.324 47 A HN 0.536 nan 8.150 nan 0.000 0.508 48 P HA 0.497 nan 4.420 nan 0.000 0.300 48 P C -0.928 176.377 177.300 0.009 0.000 1.326 48 P CA -0.178 62.926 63.100 0.007 0.000 0.844 48 P CB 1.354 33.058 31.700 0.006 0.000 0.992 49 A N 4.786 127.612 122.820 0.009 0.000 2.489 49 A HA 0.184 4.504 4.320 -0.000 0.000 0.289 49 A C 0.400 177.990 177.584 0.011 0.000 1.216 49 A CA -0.253 51.790 52.037 0.011 0.000 0.883 49 A CB -1.046 17.960 19.000 0.010 0.000 1.110 49 A HN 0.610 nan 8.150 nan 0.000 0.523 50 L N 3.645 124.876 121.223 0.013 0.000 2.462 50 L HA 0.045 4.385 4.340 -0.000 0.000 0.272 50 L C 0.495 177.371 176.870 0.010 0.000 1.166 50 L CA -0.278 54.569 54.840 0.012 0.000 0.880 50 L CB 0.295 42.362 42.059 0.014 0.000 1.142 50 L HN 0.657 nan 8.230 nan 0.000 0.473 51 I N 2.301 122.874 120.570 0.006 0.000 3.121 51 I HA -0.302 3.868 4.170 -0.000 0.000 0.126 51 I C -0.555 175.564 176.117 0.004 0.000 0.937 51 I CA 0.912 62.214 61.300 0.003 0.000 2.771 51 I CB -2.103 35.896 38.000 -0.001 0.000 0.913 51 I HN 0.678 nan 8.210 nan 0.000 0.349 52 D N 2.974 123.377 120.400 0.006 0.000 2.629 52 D HA 0.510 5.150 4.640 -0.000 0.000 0.250 52 D C 0.147 176.450 176.300 0.005 0.000 1.126 52 D CA -0.497 53.507 54.000 0.007 0.000 0.852 52 D CB 1.825 42.632 40.800 0.011 0.000 1.335 52 D HN 0.026 nan 8.370 nan 0.000 0.518 53 I N 3.055 123.627 120.570 0.004 0.000 2.281 53 I HA 0.136 4.306 4.170 -0.000 0.000 0.293 53 I C 0.199 176.319 176.117 0.005 0.000 1.085 53 I CA -0.446 60.856 61.300 0.004 0.000 1.257 53 I CB 0.169 38.170 38.000 0.002 0.000 1.430 53 I HN 0.202 nan 8.210 nan 0.000 0.489 54 N N 5.514 124.217 118.700 0.005 0.000 2.484 54 N HA 0.070 4.810 4.740 -0.000 0.000 0.245 54 N C -0.427 175.086 175.510 0.004 0.000 1.184 54 N CA 0.054 53.107 53.050 0.005 0.000 0.884 54 N CB -0.147 38.343 38.487 0.006 0.000 1.182 54 N HN 0.382 nan 8.380 nan 0.000 0.493 55 N N 0.980 119.682 118.700 0.004 0.000 2.442 55 N HA 0.132 4.872 4.740 -0.000 0.000 0.274 55 N C 0.211 175.723 175.510 0.003 0.000 1.002 55 N CA -0.638 52.414 53.050 0.003 0.000 0.910 55 N CB 2.042 40.530 38.487 0.002 0.000 1.244 55 N HN -0.019 nan 8.380 nan 0.000 0.492 56 L N 1.492 122.717 121.223 0.003 0.000 3.905 56 L HA -0.298 4.042 4.340 -0.000 0.000 0.437 56 L C 0.092 176.964 176.870 0.004 0.000 1.152 56 L CA 1.006 55.847 54.840 0.003 0.000 0.935 56 L CB -1.657 40.403 42.059 0.002 0.000 1.841 56 L HN 0.602 nan 8.230 nan 0.000 0.998 57 S N -3.100 112.603 115.700 0.004 0.000 2.619 57 S HA 0.378 4.848 4.470 -0.000 0.000 0.238 57 S C 0.905 175.509 174.600 0.007 0.000 1.068 57 S CA 0.376 58.579 58.200 0.005 0.000 0.926 57 S CB 0.659 63.862 63.200 0.005 0.000 0.864 57 S HN 0.625 nan 8.310 nan 0.000 0.493 58 S N -0.067 115.637 115.700 0.008 0.000 4.261 58 S HA 0.527 4.997 4.470 -0.000 0.000 0.232 58 S C 0.135 174.740 174.600 0.008 0.000 1.122 58 S CA -0.332 57.874 58.200 0.010 0.000 1.487 58 S CB 0.487 63.694 63.200 0.012 0.000 1.550 58 S HN 0.316 nan 8.310 nan 0.000 0.699 59 T N 1.071 115.630 114.554 0.008 0.000 1.910 59 T HA 0.493 4.843 4.350 -0.000 0.000 0.167 59 T C -1.668 173.035 174.700 0.006 0.000 0.725 59 T CA -0.398 61.705 62.100 0.006 0.000 0.928 59 T CB -0.142 68.729 68.868 0.006 0.000 3.095 59 T HN 0.460 nan 8.240 nan 0.000 0.393 60 D N 0.980 121.383 120.400 0.005 0.000 2.931 60 D HA 0.499 5.139 4.640 -0.000 0.000 0.215 60 D C -0.692 175.610 176.300 0.004 0.000 1.297 60 D CA -0.108 53.895 54.000 0.005 0.000 0.892 60 D CB 2.382 43.184 40.800 0.003 0.000 1.642 60 D HN 0.491 nan 8.370 nan 0.000 0.560 61 V N 1.396 121.313 119.914 0.004 0.000 3.873 61 V HA -0.368 3.752 4.120 -0.000 0.000 0.549 61 V C 1.924 178.018 176.094 0.001 0.000 0.709 61 V CA 1.104 63.406 62.300 0.003 0.000 2.119 61 V CB -1.134 30.689 31.823 0.000 0.000 2.498 61 V HN 0.985 nan 8.190 nan 0.000 0.523 62 I N -0.724 119.845 120.570 -0.002 0.000 4.588 62 I HA -0.415 3.755 4.170 -0.000 0.000 0.053 62 I C 2.004 178.120 176.117 -0.001 0.000 0.617 62 I CA 2.707 64.003 61.300 -0.008 0.000 0.853 62 I CB -1.829 36.164 38.000 -0.012 0.000 0.779 62 I HN 1.263 nan 8.210 nan 0.000 0.163 63 S N 1.514 117.216 115.700 0.003 0.000 2.368 63 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 63 S C 1.838 176.450 174.600 0.020 0.000 1.030 63 S CA 1.828 60.035 58.200 0.011 0.000 0.999 63 S CB -0.674 62.532 63.200 0.010 0.000 0.844 63 S HN 0.566 nan 8.310 nan 0.000 0.459 64 I N 2.329 122.909 120.570 0.016 0.000 2.151 64 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 64 I C 3.120 179.255 176.117 0.031 0.000 1.080 64 I CA 1.434 62.746 61.300 0.020 0.000 1.339 64 I CB -0.864 37.145 38.000 0.015 0.000 1.039 64 I HN 0.496 nan 8.210 nan 0.000 0.409 65 A N 0.313 123.150 122.820 0.027 0.000 1.930 65 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 65 A C 2.193 179.822 177.584 0.074 0.000 1.175 65 A CA 1.577 53.637 52.037 0.039 0.000 0.627 65 A CB -0.530 18.477 19.000 0.012 0.000 0.815 65 A HN 0.442 nan 8.150 nan 0.000 0.443 66 E N -0.494 119.740 120.200 0.058 0.000 2.051 66 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 66 E C 1.901 178.583 176.600 0.137 0.000 0.991 66 E CA 1.120 57.578 56.400 0.096 0.000 0.799 66 E CB -0.106 29.625 29.700 0.051 0.000 0.748 66 E HN 0.436 nan 8.360 nan 0.000 0.449 67 E N 0.559 120.808 120.200 0.081 0.000 2.268 67 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 67 E C 1.519 178.154 176.600 0.058 0.000 0.995 67 E CA 0.882 57.318 56.400 0.061 0.000 0.836 67 E CB -0.007 29.715 29.700 0.036 0.000 0.763 67 E HN 0.529 nan 8.360 nan 0.000 0.491 68 E N -1.278 118.969 120.200 0.078 0.000 2.481 68 E HA -0.010 4.340 4.350 -0.000 0.000 0.198 68 E C 1.454 178.121 176.600 0.112 0.000 1.027 68 E CA -0.183 56.257 56.400 0.067 0.000 0.900 68 E CB -0.170 29.562 29.700 0.052 0.000 0.993 68 E HN 0.132 nan 8.360 nan 0.000 0.482 69 F N 1.489 121.436 119.950 -0.006 0.000 2.437 69 F HA 0.289 4.816 4.527 -0.000 0.000 0.288 69 F C 2.173 177.970 175.800 -0.006 0.000 1.085 69 F CA 0.045 58.041 58.000 -0.007 0.000 1.430 69 F CB 0.291 39.285 39.000 -0.009 0.000 1.120 69 F HN -0.165 nan 8.300 nan 0.000 0.556 70 R N 0.603 121.107 120.500 0.005 0.000 2.152 70 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 70 R C 1.590 177.812 176.300 -0.130 0.000 1.117 70 R CA 0.949 57.003 56.100 -0.076 0.000 0.981 70 R CB -0.240 30.080 30.300 0.034 0.000 0.870 70 R HN 0.172 nan 8.270 nan 0.000 0.451 71 R N -1.039 119.404 120.500 -0.095 0.000 2.334 71 R HA 0.103 4.442 4.340 -0.000 0.000 0.216 71 R C 0.610 176.848 176.300 -0.103 0.000 0.905 71 R CA 0.749 56.803 56.100 -0.077 0.000 1.064 71 R CB 0.160 30.440 30.300 -0.034 0.000 1.046 71 R HN 0.392 nan 8.270 nan 0.000 0.508 72 G N 0.340 109.035 108.800 -0.174 0.000 2.203 72 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.263 72 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.263 72 G C 0.704 175.554 174.900 -0.083 0.000 1.012 72 G CA 0.631 45.629 45.100 -0.169 0.000 0.749 72 G HN 0.413 nan 8.290 nan 0.000 0.512 73 V N -2.347 117.538 119.914 -0.049 0.000 3.354 73 V HA 0.527 4.647 4.120 -0.000 0.000 0.258 73 V C 1.121 177.217 176.094 0.003 0.000 1.159 73 V CA 0.934 63.224 62.300 -0.017 0.000 1.125 73 V CB -0.302 31.516 31.823 -0.008 0.000 0.774 73 V HN 0.728 nan 8.190 nan 0.000 0.464 74 L N 0.437 121.674 121.223 0.022 0.000 2.305 74 L HA 0.618 4.958 4.340 -0.000 0.000 0.281 74 L C -2.291 174.602 176.870 0.039 0.000 1.085 74 L CA -2.041 52.826 54.840 0.044 0.000 0.813 74 L CB -0.698 41.409 42.059 0.081 0.000 1.157 74 L HN -0.025 nan 8.230 nan 0.000 0.436 75 P HA 0.348 nan 4.420 nan 0.000 0.225 75 P C -0.693 176.623 177.300 0.027 0.000 1.813 75 P CA 0.145 63.258 63.100 0.022 0.000 1.013 75 P CB -0.060 31.649 31.700 0.015 0.000 1.961 76 I N 0.352 120.946 120.570 0.039 0.000 2.530 76 I HA 0.398 4.568 4.170 -0.000 0.000 0.297 76 I C 0.152 176.292 176.117 0.038 0.000 1.011 76 I CA -0.509 60.816 61.300 0.041 0.000 1.107 76 I CB 2.345 40.378 38.000 0.055 0.000 1.285 76 I HN -0.138 nan 8.210 nan 0.000 0.436 77 T N 6.037 120.608 114.554 0.028 0.000 2.833 77 T HA 0.509 4.859 4.350 -0.000 0.000 0.297 77 T C -0.233 174.478 174.700 0.020 0.000 1.015 77 T CA -0.309 61.805 62.100 0.022 0.000 0.963 77 T CB 0.678 69.555 68.868 0.015 0.000 0.955 77 T HN 0.175 nan 8.240 nan 0.000 0.449 78 I N 3.767 124.350 120.570 0.021 0.000 2.363 78 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 78 I C 0.891 177.012 176.117 0.006 0.000 1.075 78 I CA 0.073 61.381 61.300 0.012 0.000 1.333 78 I CB 0.178 38.184 38.000 0.009 0.000 1.415 78 I HN 0.281 nan 8.210 nan 0.000 0.502 79 R N 6.950 127.452 120.500 0.003 0.000 2.221 79 R HA 0.510 4.850 4.340 -0.000 0.000 0.327 79 R C -0.413 175.888 176.300 0.001 0.000 1.033 79 R CA -0.618 55.484 56.100 0.004 0.000 0.887 79 R CB 0.880 31.183 30.300 0.004 0.000 1.057 79 R HN 0.467 nan 8.270 nan 0.000 0.455 80 R N 3.160 123.664 120.500 0.006 0.000 2.337 80 R HA 0.263 4.603 4.340 -0.000 0.000 0.319 80 R C -0.465 175.843 176.300 0.015 0.000 0.954 80 R CA -0.670 55.436 56.100 0.009 0.000 0.840 80 R CB 1.778 32.088 30.300 0.017 0.000 1.164 80 R HN 0.376 nan 8.270 nan 0.000 0.472 81 R N 4.251 124.757 120.500 0.010 0.000 2.287 81 R HA 0.249 4.589 4.340 -0.000 0.000 0.327 81 R C -0.107 176.200 176.300 0.012 0.000 1.109 81 R CA -0.473 55.633 56.100 0.010 0.000 1.013 81 R CB 0.366 30.669 30.300 0.004 0.000 1.126 81 R HN 0.304 nan 8.270 nan 0.000 0.503 82 L N 3.863 125.098 121.223 0.019 0.000 2.467 82 L HA 0.125 4.465 4.340 -0.000 0.000 0.270 82 L C -0.825 176.051 176.870 0.011 0.000 1.205 82 L CA -1.610 53.243 54.840 0.021 0.000 0.828 82 L CB 0.180 42.257 42.059 0.029 0.000 1.101 82 L HN 0.287 nan 8.230 nan 0.000 0.479 83 P HA -0.145 nan 4.420 nan 0.000 0.226 83 P C 0.630 177.933 177.300 0.004 0.000 1.146 83 P CA 1.170 64.271 63.100 0.002 0.000 0.773 83 P CB -0.011 31.687 31.700 -0.003 0.000 0.772 84 N N -0.014 118.691 118.700 0.007 0.000 2.223 84 N HA -0.112 4.627 4.740 -0.000 0.000 0.185 84 N C 1.603 177.117 175.510 0.007 0.000 1.016 84 N CA 1.753 54.808 53.050 0.008 0.000 0.863 84 N CB -0.364 38.130 38.487 0.011 0.000 0.983 84 N HN 0.266 nan 8.380 nan 0.000 0.429 85 G N 0.903 109.708 108.800 0.007 0.000 2.176 85 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.232 85 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.232 85 G C 0.131 175.036 174.900 0.008 0.000 0.986 85 G CA 0.196 45.300 45.100 0.006 0.000 0.643 85 G HN 0.339 nan 8.290 nan 0.000 0.522 86 K N 0.583 120.990 120.400 0.011 0.000 2.118 86 K HA 0.729 5.049 4.320 -0.000 0.000 0.264 86 K C 0.295 176.904 176.600 0.015 0.000 1.000 86 K CA -0.634 55.661 56.287 0.013 0.000 0.929 86 K CB 0.404 32.914 32.500 0.016 0.000 1.021 86 K HN 0.083 nan 8.250 nan 0.000 0.463 87 I N 4.570 125.149 120.570 0.015 0.000 2.498 87 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 87 I C -0.557 175.572 176.117 0.019 0.000 1.032 87 I CA -0.796 60.513 61.300 0.016 0.000 1.073 87 I CB 1.502 39.509 38.000 0.012 0.000 1.251 87 I HN 0.547 nan 8.210 nan 0.000 0.426 88 I N 6.288 126.872 120.570 0.023 0.000 2.441 88 I HA 0.412 4.582 4.170 -0.000 0.000 0.295 88 I C -0.508 175.620 176.117 0.019 0.000 0.994 88 I CA -0.337 60.978 61.300 0.024 0.000 1.144 88 I CB 1.741 39.763 38.000 0.036 0.000 1.314 88 I HN 0.282 nan 8.210 nan 0.000 0.445 89 L N 6.758 127.991 121.223 0.017 0.000 2.345 89 L HA 0.495 4.835 4.340 -0.000 0.000 0.274 89 L C -0.288 176.591 176.870 0.015 0.000 0.999 89 L CA -0.120 54.728 54.840 0.014 0.000 0.849 89 L CB 0.941 43.007 42.059 0.011 0.000 1.220 89 L HN 0.456 nan 8.230 nan 0.000 0.422 90 L N 0.732 121.965 121.223 0.016 0.000 2.543 90 L HA 0.424 4.764 4.340 -0.000 0.000 0.231 90 L C 1.351 178.231 176.870 0.017 0.000 1.194 90 L CA -0.082 54.769 54.840 0.018 0.000 0.823 90 L CB 1.334 43.404 42.059 0.019 0.000 1.374 90 L HN 0.810 nan 8.230 nan 0.000 0.507 91 S N -0.213 115.496 115.700 0.014 0.000 2.136 91 S HA 0.406 4.876 4.470 -0.000 0.000 0.205 91 S C 0.145 174.747 174.600 0.003 0.000 1.346 91 S CA -0.415 57.786 58.200 0.003 0.000 1.084 91 S CB 0.199 63.393 63.200 -0.011 0.000 0.767 91 S HN 0.479 nan 8.310 nan 0.000 0.423 92 L N 0.000 121.210 121.223 -0.022 0.000 2.949 92 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 92 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 92 L CB 0.000 42.069 42.059 0.017 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502