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 3l9k_1_A DATA FIRST_RESID 3 DATA SEQUENCE QEVEETLKRI QSHKGVVGTI VVNNEGIPVK STLDNTTTVQ YAGLMSQLAD DATA SEQUENCE KARSVVRDLD PSNDMTFLRV RSKKHEIMVA PDKDFILIVI QNPTD 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.987 176.000 -0.022 0.000 1.003 3 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 3 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 4 E N -0.180 120.007 120.200 -0.022 0.000 2.273 4 E HA -0.129 4.219 4.350 -0.003 0.000 0.198 4 E C 1.760 178.340 176.600 -0.033 0.000 1.002 4 E CA 1.459 57.844 56.400 -0.026 0.000 0.828 4 E CB 0.021 29.706 29.700 -0.025 0.000 0.747 4 E HN 0.448 nan 8.360 nan 0.000 0.491 5 V N 1.104 120.996 119.914 -0.036 0.000 2.307 5 V HA -0.238 3.881 4.120 -0.003 0.000 0.245 5 V C 1.770 177.835 176.094 -0.049 0.000 1.045 5 V CA 2.014 64.285 62.300 -0.048 0.000 1.024 5 V CB -0.195 31.595 31.823 -0.054 0.000 0.651 5 V HN 0.183 nan 8.190 nan 0.000 0.449 6 E N -0.020 120.155 120.200 -0.040 0.000 2.112 6 E HA -0.166 4.183 4.350 -0.003 0.000 0.190 6 E C 2.132 178.713 176.600 -0.032 0.000 0.979 6 E CA 0.958 57.336 56.400 -0.037 0.000 0.814 6 E CB -0.196 29.485 29.700 -0.031 0.000 0.762 6 E HN 0.719 nan 8.360 nan 0.000 0.460 7 E N 0.098 120.281 120.200 -0.029 0.000 2.482 7 E HA -0.071 4.277 4.350 -0.003 0.000 0.196 7 E C 0.928 177.510 176.600 -0.029 0.000 1.047 7 E CA 0.927 57.311 56.400 -0.025 0.000 0.869 7 E CB 0.219 29.906 29.700 -0.022 0.000 0.836 7 E HN 0.107 nan 8.360 nan 0.000 0.520 8 T N 0.419 114.951 114.554 -0.036 0.000 3.087 8 T HA 0.077 4.425 4.350 -0.003 0.000 0.237 8 T C 1.572 176.244 174.700 -0.046 0.000 0.990 8 T CA -0.060 62.015 62.100 -0.043 0.000 1.160 8 T CB -0.067 68.772 68.868 -0.048 0.000 0.923 8 T HN 0.085 nan 8.240 nan 0.000 0.442 9 L N 1.464 122.657 121.223 -0.049 0.000 2.263 9 L HA -0.033 4.306 4.340 -0.003 0.000 0.216 9 L C 2.214 179.061 176.870 -0.039 0.000 1.111 9 L CA 1.496 56.306 54.840 -0.050 0.000 0.773 9 L CB -0.107 41.917 42.059 -0.058 0.000 0.906 9 L HN 0.095 nan 8.230 nan 0.000 0.439 10 K N -0.465 119.916 120.400 -0.032 0.000 2.276 10 K HA -0.092 4.226 4.320 -0.003 0.000 0.198 10 K C 2.262 178.853 176.600 -0.015 0.000 1.052 10 K CA 0.342 56.615 56.287 -0.023 0.000 0.984 10 K CB 0.111 32.598 32.500 -0.021 0.000 0.836 10 K HN 0.237 nan 8.250 nan 0.000 0.490 11 R N 0.768 121.257 120.500 -0.020 0.000 2.193 11 R HA -0.060 4.278 4.340 -0.003 0.000 0.229 11 R C 1.733 178.027 176.300 -0.010 0.000 1.110 11 R CA 1.227 57.319 56.100 -0.014 0.000 0.988 11 R CB -0.211 30.073 30.300 -0.027 0.000 0.871 11 R HN 0.215 nan 8.270 nan 0.000 0.458 12 I N 0.488 121.045 120.570 -0.023 0.000 2.339 12 I HA -0.156 4.013 4.170 -0.003 0.000 0.245 12 I C 2.353 178.484 176.117 0.024 0.000 1.096 12 I CA 0.838 62.127 61.300 -0.019 0.000 1.408 12 I CB -0.174 37.804 38.000 -0.037 0.000 1.092 12 I HN 0.238 nan 8.210 nan 0.000 0.423 13 Q N 1.225 121.026 119.800 0.003 0.000 2.376 13 Q HA -0.183 4.155 4.340 -0.003 0.000 0.211 13 Q C 1.568 177.580 176.000 0.020 0.000 0.986 13 Q CA 1.940 57.745 55.803 0.003 0.000 0.886 13 Q CB -0.205 28.524 28.738 -0.015 0.000 0.927 13 Q HN 0.531 nan 8.270 nan 0.000 0.457 14 S N -1.899 113.825 115.700 0.039 0.000 2.650 14 S HA 0.148 4.616 4.470 -0.003 0.000 0.240 14 S C -0.068 174.582 174.600 0.084 0.000 1.007 14 S CA -0.597 57.627 58.200 0.041 0.000 0.984 14 S CB -0.211 63.004 63.200 0.026 0.000 0.910 14 S HN 0.428 nan 8.310 nan 0.000 0.509 15 H N 3.289 122.352 119.070 -0.013 0.000 2.815 15 H HA 0.311 4.866 4.556 -0.002 0.000 0.350 15 H C 0.059 175.384 175.328 -0.005 0.000 1.080 15 H CA 0.160 56.204 56.048 -0.007 0.000 1.433 15 H CB 0.409 30.167 29.762 -0.006 0.000 1.432 15 H HN 0.165 nan 8.280 nan 0.000 0.592 16 K N 3.215 123.426 120.400 -0.316 0.000 2.434 16 K HA -0.064 4.255 4.320 -0.003 0.000 0.266 16 K C 1.007 177.459 176.600 -0.246 0.000 1.096 16 K CA 1.396 57.507 56.287 -0.295 0.000 1.182 16 K CB -0.294 32.003 32.500 -0.340 0.000 0.813 16 K HN 1.006 nan 8.250 nan 0.000 0.490 17 G N 1.260 109.998 108.800 -0.103 0.000 2.157 17 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.239 17 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.239 17 G C 0.049 174.942 174.900 -0.011 0.000 0.982 17 G CA -0.093 44.977 45.100 -0.050 0.000 0.650 17 G HN 0.436 nan 8.290 nan 0.000 0.527 18 V N 0.386 120.301 119.914 0.000 0.000 2.567 18 V HA 0.540 4.658 4.120 -0.003 0.000 0.289 18 V C 1.358 177.445 176.094 -0.012 0.000 1.049 18 V CA 0.052 62.361 62.300 0.015 0.000 0.969 18 V CB 1.668 33.519 31.823 0.046 0.000 0.995 18 V HN 0.074 nan 8.190 nan 0.000 0.471 19 V N 2.639 122.532 119.914 -0.035 0.000 2.911 19 V HA 0.489 4.608 4.120 -0.003 0.000 0.237 19 V C 0.898 176.944 176.094 -0.080 0.000 1.156 19 V CA 1.188 63.457 62.300 -0.051 0.000 1.180 19 V CB 0.717 32.502 31.823 -0.062 0.000 0.932 19 V HN 0.942 nan 8.190 nan 0.000 0.483 20 G N -1.011 107.720 108.800 -0.115 0.000 2.695 20 G HA2 0.628 4.586 3.960 -0.003 0.000 0.290 20 G HA3 0.628 4.586 3.960 -0.003 0.000 0.290 20 G C -1.418 173.405 174.900 -0.128 0.000 1.410 20 G CA -0.225 44.789 45.100 -0.143 0.000 0.844 20 G HN -0.006 nan 8.290 nan 0.000 0.478 21 T N 0.136 114.618 114.554 -0.120 0.000 3.041 21 T HA 0.603 4.951 4.350 -0.003 0.000 0.321 21 T C -0.918 173.730 174.700 -0.088 0.000 1.184 21 T CA -0.216 61.831 62.100 -0.089 0.000 1.050 21 T CB 1.272 70.104 68.868 -0.060 0.000 1.159 21 T HN 0.528 nan 8.240 nan 0.000 0.469 22 I N 1.741 122.269 120.570 -0.070 0.000 2.827 22 I HA 0.639 4.808 4.170 -0.003 0.000 0.298 22 I C -1.054 175.045 176.117 -0.030 0.000 1.235 22 I CA -1.256 60.012 61.300 -0.053 0.000 1.021 22 I CB 2.517 40.490 38.000 -0.046 0.000 1.259 22 I HN 0.290 nan 8.210 nan 0.000 0.427 23 V N 5.172 125.067 119.914 -0.033 0.000 2.604 23 V HA 0.650 4.769 4.120 -0.003 0.000 0.305 23 V C -0.262 175.839 176.094 0.011 0.000 1.043 23 V CA -0.609 61.671 62.300 -0.032 0.000 0.888 23 V CB 2.289 34.044 31.823 -0.114 0.000 0.995 23 V HN 0.474 nan 8.190 nan 0.000 0.429 24 V N 3.037 122.995 119.914 0.074 0.000 3.156 24 V HA 0.698 4.816 4.120 -0.003 0.000 0.311 24 V C -1.041 175.203 176.094 0.250 0.000 1.208 24 V CA -0.685 61.689 62.300 0.122 0.000 1.063 24 V CB 2.793 34.677 31.823 0.103 0.000 1.098 24 V HN 1.087 nan 8.190 nan 0.000 0.452 25 N N -0.065 118.767 118.700 0.220 0.000 2.469 25 N HA 0.256 4.995 4.740 -0.003 0.000 0.286 25 N C 0.256 175.811 175.510 0.075 0.000 1.275 25 N CA -0.414 52.764 53.050 0.213 0.000 0.790 25 N CB 0.316 38.929 38.487 0.210 0.000 1.446 25 N HN 0.549 nan 8.380 nan 0.000 0.501 26 N N 0.195 118.890 118.700 -0.009 0.000 2.202 26 N HA -0.282 4.457 4.740 -0.003 0.000 0.197 26 N C 0.638 176.152 175.510 0.006 0.000 0.995 26 N CA 1.809 54.847 53.050 -0.019 0.000 0.894 26 N CB -0.310 38.138 38.487 -0.065 0.000 1.010 26 N HN 0.638 nan 8.380 nan 0.000 0.453 27 E N -1.047 119.162 120.200 0.016 0.000 2.299 27 E HA 0.188 4.536 4.350 -0.003 0.000 0.193 27 E C 1.034 177.653 176.600 0.032 0.000 0.998 27 E CA 0.783 57.195 56.400 0.020 0.000 0.851 27 E CB -0.261 29.452 29.700 0.021 0.000 0.795 27 E HN 0.526 nan 8.360 nan 0.000 0.492 28 G N 0.457 109.285 108.800 0.047 0.000 2.207 28 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.216 28 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.216 28 G C -0.275 174.658 174.900 0.055 0.000 1.053 28 G CA -0.180 44.952 45.100 0.053 0.000 0.764 28 G HN 0.086 nan 8.290 nan 0.000 0.495 29 I N 0.844 121.453 120.570 0.064 0.000 2.362 29 I HA 0.346 4.514 4.170 -0.003 0.000 0.289 29 I C -2.188 173.969 176.117 0.065 0.000 0.994 29 I CA -2.925 58.410 61.300 0.059 0.000 1.158 29 I CB 1.546 39.580 38.000 0.057 0.000 1.315 29 I HN -0.136 nan 8.210 nan 0.000 0.451 30 P HA 0.175 nan 4.420 nan 0.000 0.271 30 P C 0.583 177.898 177.300 0.025 0.000 1.216 30 P CA 0.031 63.153 63.100 0.037 0.000 0.771 30 P CB 1.547 33.264 31.700 0.029 0.000 0.864 31 V N 2.197 122.114 119.914 0.005 0.000 3.064 31 V HA 0.171 4.289 4.120 -0.003 0.000 0.215 31 V C 0.791 176.864 176.094 -0.035 0.000 1.167 31 V CA 1.072 63.361 62.300 -0.018 0.000 1.286 31 V CB -0.303 31.482 31.823 -0.065 0.000 1.103 31 V HN 0.367 nan 8.190 nan 0.000 0.510 32 K N 1.027 121.392 120.400 -0.059 0.000 2.123 32 K HA 0.652 4.970 4.320 -0.003 0.000 0.259 32 K C -0.707 175.864 176.600 -0.049 0.000 0.960 32 K CA -0.077 56.178 56.287 -0.054 0.000 0.872 32 K CB 1.449 33.908 32.500 -0.068 0.000 1.079 32 K HN 0.503 nan 8.250 nan 0.000 0.440 33 S N 0.459 116.133 115.700 -0.044 0.000 2.570 33 S HA 0.140 4.609 4.470 -0.003 0.000 0.286 33 S C -0.179 174.390 174.600 -0.051 0.000 1.143 33 S CA -0.165 58.006 58.200 -0.049 0.000 0.921 33 S CB 0.445 63.620 63.200 -0.041 0.000 1.108 33 S HN 0.613 nan 8.310 nan 0.000 0.456 34 T N 3.006 117.522 114.554 -0.063 0.000 3.324 34 T HA 0.418 4.767 4.350 -0.003 0.000 0.250 34 T C 0.277 174.940 174.700 -0.063 0.000 1.059 34 T CA -0.080 61.985 62.100 -0.058 0.000 0.951 34 T CB -0.966 67.868 68.868 -0.056 0.000 1.030 34 T HN 0.518 nan 8.240 nan 0.000 0.576 35 L N 1.206 122.390 121.223 -0.066 0.000 2.333 35 L HA 0.523 4.861 4.340 -0.003 0.000 0.263 35 L C -0.458 176.393 176.870 -0.032 0.000 1.014 35 L CA -1.551 53.251 54.840 -0.063 0.000 0.820 35 L CB 1.771 43.764 42.059 -0.109 0.000 1.352 35 L HN 0.250 nan 8.230 nan 0.000 0.421 36 D N -0.626 119.763 120.400 -0.018 0.000 2.488 36 D HA -0.100 4.539 4.640 -0.003 0.000 0.238 36 D C 0.576 176.881 176.300 0.009 0.000 1.138 36 D CA 0.003 54.002 54.000 -0.001 0.000 0.873 36 D CB 0.602 41.407 40.800 0.007 0.000 1.183 36 D HN 0.547 nan 8.370 nan 0.000 0.458 37 N N 1.198 119.905 118.700 0.010 0.000 2.244 37 N HA -0.195 4.543 4.740 -0.003 0.000 0.183 37 N C 1.639 177.167 175.510 0.029 0.000 1.016 37 N CA 1.798 54.857 53.050 0.015 0.000 0.866 37 N CB -0.108 38.386 38.487 0.012 0.000 0.980 37 N HN 0.678 nan 8.380 nan 0.000 0.430 38 T N -3.937 110.636 114.554 0.030 0.000 2.788 38 T HA -0.089 4.260 4.350 -0.003 0.000 0.268 38 T C 1.894 176.629 174.700 0.059 0.000 1.044 38 T CA 1.721 63.844 62.100 0.038 0.000 1.139 38 T CB -0.877 68.010 68.868 0.031 0.000 0.867 38 T HN 0.026 nan 8.240 nan 0.000 0.454 39 T N 1.949 116.546 114.554 0.071 0.000 2.698 39 T HA -0.053 4.295 4.350 -0.003 0.000 0.260 39 T C 2.252 177.053 174.700 0.167 0.000 1.044 39 T CA 1.764 63.940 62.100 0.125 0.000 1.149 39 T CB -1.082 67.851 68.868 0.108 0.000 0.864 39 T HN 0.452 nan 8.240 nan 0.000 0.419 40 T N 2.277 116.882 114.554 0.086 0.000 2.792 40 T HA -0.146 4.202 4.350 -0.003 0.000 0.268 40 T C 2.013 176.777 174.700 0.106 0.000 1.059 40 T CA 1.019 63.158 62.100 0.066 0.000 1.136 40 T CB -0.638 68.237 68.868 0.012 0.000 0.846 40 T HN 0.160 nan 8.240 nan 0.000 0.489 41 V N 1.052 121.021 119.914 0.093 0.000 2.244 41 V HA -0.193 3.925 4.120 -0.003 0.000 0.244 41 V C 2.701 178.853 176.094 0.097 0.000 1.042 41 V CA 1.479 63.827 62.300 0.080 0.000 1.006 41 V CB -0.691 31.165 31.823 0.054 0.000 0.641 41 V HN 0.401 nan 8.190 nan 0.000 0.446 42 Q N -0.518 119.344 119.800 0.103 0.000 2.007 42 Q HA -0.298 4.040 4.340 -0.003 0.000 0.214 42 Q C 2.192 178.219 176.000 0.045 0.000 1.031 42 Q CA 2.797 58.631 55.803 0.052 0.000 0.886 42 Q CB -0.763 27.999 28.738 0.040 0.000 0.992 42 Q HN 0.728 nan 8.270 nan 0.000 0.415 43 Y N 0.141 120.450 120.300 0.015 0.000 2.097 43 Y HA -0.271 4.278 4.550 -0.002 0.000 0.282 43 Y C 2.550 178.460 175.900 0.018 0.000 1.152 43 Y CA 1.359 59.468 58.100 0.015 0.000 1.136 43 Y CB -0.898 37.566 38.460 0.008 0.000 0.975 43 Y HN 0.260 nan 8.280 nan 0.000 0.498 44 A N 0.342 123.280 122.820 0.197 0.000 1.869 44 A HA -0.276 4.043 4.320 -0.003 0.000 0.218 44 A C 2.601 180.231 177.584 0.076 0.000 1.203 44 A CA 2.403 54.509 52.037 0.115 0.000 0.638 44 A CB -1.685 17.369 19.000 0.090 0.000 0.831 44 A HN 0.528 nan 8.150 nan 0.000 0.450 45 G N -0.403 108.432 108.800 0.058 0.000 2.514 45 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.217 45 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.217 45 G C 1.579 176.490 174.900 0.019 0.000 1.198 45 G CA 1.217 46.336 45.100 0.032 0.000 0.780 45 G HN 0.451 nan 8.290 nan 0.000 0.565 46 L N -0.326 120.897 121.223 0.001 0.000 1.994 46 L HA -0.082 4.257 4.340 -0.003 0.000 0.208 46 L C 3.136 180.008 176.870 0.003 0.000 1.071 46 L CA 0.952 55.781 54.840 -0.019 0.000 0.745 46 L CB -0.518 41.498 42.059 -0.072 0.000 0.892 46 L HN 0.146 nan 8.230 nan 0.000 0.431 47 M N -0.495 119.121 119.600 0.027 0.000 2.108 47 M HA -0.180 4.298 4.480 -0.003 0.000 0.261 47 M C 2.544 178.873 176.300 0.049 0.000 1.066 47 M CA 1.447 56.778 55.300 0.052 0.000 1.107 47 M CB -1.449 31.211 32.600 0.100 0.000 1.356 47 M HN 0.126 nan 8.290 nan 0.000 0.406 48 S N 0.109 115.839 115.700 0.050 0.000 2.359 48 S HA -0.189 4.280 4.470 -0.003 0.000 0.224 48 S C 1.917 176.536 174.600 0.030 0.000 1.035 48 S CA 1.341 59.568 58.200 0.045 0.000 1.018 48 S CB -0.068 63.159 63.200 0.045 0.000 0.876 48 S HN 0.524 nan 8.310 nan 0.000 0.448 49 Q N 0.141 119.954 119.800 0.022 0.000 2.002 49 Q HA -0.160 4.178 4.340 -0.003 0.000 0.204 49 Q C 2.225 178.233 176.000 0.012 0.000 0.988 49 Q CA 1.647 57.458 55.803 0.013 0.000 0.843 49 Q CB -0.413 28.328 28.738 0.006 0.000 0.908 49 Q HN 0.358 nan 8.270 nan 0.000 0.420 50 L N 0.720 121.950 121.223 0.012 0.000 1.997 50 L HA -0.252 4.086 4.340 -0.003 0.000 0.216 50 L C 2.201 179.081 176.870 0.016 0.000 1.074 50 L CA 2.337 57.183 54.840 0.011 0.000 0.763 50 L CB -1.001 41.064 42.059 0.011 0.000 0.890 50 L HN 0.229 nan 8.230 nan 0.000 0.434 51 A N -1.094 121.742 122.820 0.027 0.000 1.940 51 A HA -0.244 4.074 4.320 -0.003 0.000 0.219 51 A C 1.926 179.526 177.584 0.026 0.000 1.176 51 A CA 1.950 54.007 52.037 0.033 0.000 0.631 51 A CB -0.867 18.161 19.000 0.048 0.000 0.814 51 A HN 0.550 nan 8.150 nan 0.000 0.446 52 D N -0.349 120.064 120.400 0.021 0.000 2.088 52 D HA -0.158 4.480 4.640 -0.003 0.000 0.191 52 D C 1.906 178.212 176.300 0.011 0.000 0.992 52 D CA 1.779 55.788 54.000 0.015 0.000 0.831 52 D CB -0.351 40.456 40.800 0.012 0.000 0.973 52 D HN 0.405 nan 8.370 nan 0.000 0.447 53 K N 0.970 121.375 120.400 0.009 0.000 2.015 53 K HA -0.201 4.117 4.320 -0.003 0.000 0.216 53 K C 1.859 178.462 176.600 0.005 0.000 1.052 53 K CA 1.960 58.250 56.287 0.005 0.000 0.937 53 K CB -0.752 31.749 32.500 0.002 0.000 0.719 53 K HN 0.083 nan 8.250 nan 0.000 0.446 54 A N 0.766 123.589 122.820 0.007 0.000 1.849 54 A HA -0.239 4.079 4.320 -0.003 0.000 0.217 54 A C 2.240 179.830 177.584 0.010 0.000 1.202 54 A CA 2.218 54.258 52.037 0.006 0.000 0.629 54 A CB -0.858 18.146 19.000 0.005 0.000 0.834 54 A HN 0.445 nan 8.150 nan 0.000 0.447 55 R N -0.524 119.985 120.500 0.016 0.000 2.154 55 R HA -0.155 4.183 4.340 -0.003 0.000 0.248 55 R C 2.527 178.834 176.300 0.012 0.000 1.155 55 R CA 1.778 57.889 56.100 0.017 0.000 0.979 55 R CB -0.295 30.017 30.300 0.020 0.000 0.869 55 R HN 0.602 nan 8.270 nan 0.000 0.452 56 S N -0.407 115.298 115.700 0.009 0.000 2.362 56 S HA -0.064 4.404 4.470 -0.003 0.000 0.221 56 S C 1.994 176.597 174.600 0.005 0.000 1.032 56 S CA 0.894 59.097 58.200 0.006 0.000 0.973 56 S CB -0.105 63.098 63.200 0.005 0.000 0.849 56 S HN 0.071 nan 8.310 nan 0.000 0.465 57 V N 2.069 121.986 119.914 0.004 0.000 2.250 57 V HA -0.220 3.898 4.120 -0.003 0.000 0.250 57 V C 2.349 178.445 176.094 0.004 0.000 1.060 57 V CA 1.836 64.138 62.300 0.003 0.000 1.030 57 V CB -0.782 31.041 31.823 0.001 0.000 0.643 57 V HN 0.339 nan 8.190 nan 0.000 0.445 58 V N -0.396 119.522 119.914 0.006 0.000 2.392 58 V HA -0.233 3.885 4.120 -0.003 0.000 0.249 58 V C 2.627 178.726 176.094 0.008 0.000 1.059 58 V CA 1.827 64.132 62.300 0.008 0.000 1.051 58 V CB -0.824 31.007 31.823 0.013 0.000 0.658 58 V HN 0.433 nan 8.190 nan 0.000 0.455 59 R N 0.342 120.847 120.500 0.008 0.000 2.148 59 R HA -0.105 4.233 4.340 -0.003 0.000 0.227 59 R C 1.793 178.096 176.300 0.004 0.000 1.103 59 R CA 1.341 57.445 56.100 0.006 0.000 0.983 59 R CB -0.659 29.644 30.300 0.006 0.000 0.874 59 R HN 0.592 nan 8.270 nan 0.000 0.451 60 D N 0.071 120.473 120.400 0.004 0.000 2.271 60 D HA 0.007 4.645 4.640 -0.003 0.000 0.206 60 D C 2.005 178.307 176.300 0.003 0.000 0.967 60 D CA 0.346 54.347 54.000 0.003 0.000 0.867 60 D CB -0.043 40.758 40.800 0.002 0.000 0.960 60 D HN 0.142 nan 8.370 nan 0.000 0.509 61 L N -0.000 121.225 121.223 0.003 0.000 2.201 61 L HA -0.025 4.313 4.340 -0.003 0.000 0.212 61 L C 0.419 177.292 176.870 0.004 0.000 1.105 61 L CA 0.831 55.673 54.840 0.003 0.000 0.775 61 L CB 0.045 42.106 42.059 0.003 0.000 0.913 61 L HN -0.051 nan 8.230 nan 0.000 0.440 62 D N -2.202 118.201 120.400 0.004 0.000 2.726 62 D HA 0.120 4.758 4.640 -0.003 0.000 0.203 62 D C -2.398 173.905 176.300 0.005 0.000 1.297 62 D CA -1.117 52.885 54.000 0.005 0.000 0.863 62 D CB 1.817 42.621 40.800 0.006 0.000 1.669 62 D HN -0.308 nan 8.370 nan 0.000 0.561 63 P HA -0.003 nan 4.420 nan 0.000 0.225 63 P C 0.964 178.267 177.300 0.004 0.000 1.156 63 P CA 0.673 63.775 63.100 0.004 0.000 0.787 63 P CB 0.225 31.926 31.700 0.003 0.000 0.802 64 S N -2.490 113.213 115.700 0.005 0.000 2.710 64 S HA 0.144 4.613 4.470 -0.003 0.000 0.224 64 S C 0.534 175.138 174.600 0.007 0.000 0.948 64 S CA -0.320 57.883 58.200 0.005 0.000 0.949 64 S CB -1.049 62.154 63.200 0.005 0.000 0.778 64 S HN -0.064 nan 8.310 nan 0.000 0.498 65 N N 1.081 119.786 118.700 0.009 0.000 2.225 65 N HA 0.551 5.289 4.740 -0.003 0.000 0.298 65 N C -2.415 173.103 175.510 0.013 0.000 1.076 65 N CA -0.416 52.641 53.050 0.012 0.000 0.792 65 N CB 2.034 40.528 38.487 0.012 0.000 1.498 65 N HN 0.062 nan 8.380 nan 0.000 0.474 66 D N 1.136 121.546 120.400 0.018 0.000 2.879 66 D HA 0.224 4.862 4.640 -0.003 0.000 0.236 66 D C -0.244 176.075 176.300 0.031 0.000 1.171 66 D CA -0.422 53.591 54.000 0.021 0.000 0.868 66 D CB 1.670 42.481 40.800 0.018 0.000 1.598 66 D HN 0.495 nan 8.370 nan 0.000 0.497 67 M N 1.339 120.960 119.600 0.035 0.000 2.238 67 M HA 0.169 4.647 4.480 -0.003 0.000 0.347 67 M C 0.796 177.138 176.300 0.070 0.000 1.173 67 M CA 0.392 55.722 55.300 0.050 0.000 1.147 67 M CB 1.055 33.683 32.600 0.046 0.000 1.547 67 M HN 0.523 nan 8.290 nan 0.000 0.455 68 T N 2.474 117.089 114.554 0.102 0.000 2.969 68 T HA 0.228 4.576 4.350 -0.003 0.000 0.250 68 T C -0.435 174.402 174.700 0.227 0.000 1.021 68 T CA -0.131 62.043 62.100 0.124 0.000 1.003 68 T CB 0.298 69.227 68.868 0.101 0.000 1.040 68 T HN 0.597 nan 8.240 nan 0.000 0.492 69 F N 1.424 121.383 119.950 0.014 0.000 2.639 69 F HA 0.651 5.178 4.527 -0.000 0.000 0.320 69 F C -2.460 173.350 175.800 0.018 0.000 1.128 69 F CA -2.566 55.444 58.000 0.016 0.000 1.037 69 F CB 1.606 40.614 39.000 0.013 0.000 1.288 69 F HN 0.187 nan 8.300 nan 0.000 0.463 70 L N 6.652 127.804 121.223 -0.118 0.000 2.388 70 L HA 0.879 5.218 4.340 -0.003 0.000 0.264 70 L C -1.701 174.943 176.870 -0.377 0.000 0.998 70 L CA -0.502 54.187 54.840 -0.252 0.000 0.817 70 L CB 2.191 44.215 42.059 -0.059 0.000 1.338 70 L HN 0.710 nan 8.230 nan 0.000 0.414 71 R N 3.775 124.078 120.500 -0.328 0.000 2.515 71 R HA 0.676 5.015 4.340 -0.003 0.000 0.278 71 R C -1.718 174.518 176.300 -0.106 0.000 1.107 71 R CA -0.794 55.175 56.100 -0.219 0.000 0.945 71 R CB 1.305 31.423 30.300 -0.304 0.000 1.219 71 R HN 0.694 nan 8.270 nan 0.000 0.434 72 V N 1.232 121.126 119.914 -0.032 0.000 2.417 72 V HA 0.597 4.715 4.120 -0.003 0.000 0.291 72 V C -0.448 175.670 176.094 0.039 0.000 1.024 72 V CA -0.848 61.452 62.300 -0.001 0.000 0.861 72 V CB 1.649 33.480 31.823 0.015 0.000 0.985 72 V HN 0.870 nan 8.190 nan 0.000 0.436 73 R N 4.251 124.767 120.500 0.026 0.000 2.294 73 R HA 0.676 5.014 4.340 -0.003 0.000 0.319 73 R C -0.084 176.230 176.300 0.025 0.000 0.984 73 R CA -0.141 55.986 56.100 0.044 0.000 0.861 73 R CB 1.698 32.011 30.300 0.022 0.000 1.104 73 R HN 1.011 nan 8.270 nan 0.000 0.451 74 S N 2.935 118.647 115.700 0.019 0.000 2.713 74 S HA 0.308 4.776 4.470 -0.003 0.000 0.296 74 S C 0.616 175.174 174.600 -0.070 0.000 1.114 74 S CA -0.958 57.206 58.200 -0.060 0.000 0.997 74 S CB 1.099 64.188 63.200 -0.186 0.000 1.249 74 S HN 0.525 nan 8.310 nan 0.000 0.534 75 K N 0.712 121.052 120.400 -0.100 0.000 2.116 75 K HA 0.130 4.448 4.320 -0.003 0.000 0.203 75 K C 1.803 178.351 176.600 -0.088 0.000 1.052 75 K CA 0.813 57.056 56.287 -0.073 0.000 0.952 75 K CB 0.000 32.460 32.500 -0.066 0.000 0.729 75 K HN 0.367 nan 8.250 nan 0.000 0.446 76 K N -0.154 120.135 120.400 -0.184 0.000 2.186 76 K HA 0.004 4.322 4.320 -0.003 0.000 0.202 76 K C 0.211 176.775 176.600 -0.060 0.000 1.052 76 K CA 0.844 57.025 56.287 -0.175 0.000 0.965 76 K CB 0.156 32.483 32.500 -0.287 0.000 0.746 76 K HN 0.356 nan 8.250 nan 0.000 0.457 77 H N -1.720 117.367 119.070 0.029 0.000 2.876 77 H HA 0.375 4.930 4.556 -0.002 0.000 0.284 77 H C -1.805 173.545 175.328 0.038 0.000 1.445 77 H CA -1.315 54.754 56.048 0.035 0.000 1.141 77 H CB 0.678 30.468 29.762 0.047 0.000 1.816 77 H HN -0.052 nan 8.280 nan 0.000 0.511 78 E N 0.625 121.009 120.200 0.307 0.000 2.199 78 E HA 0.596 4.945 4.350 -0.003 0.000 0.269 78 E C -1.161 175.502 176.600 0.106 0.000 0.899 78 E CA -0.819 55.698 56.400 0.195 0.000 0.772 78 E CB 1.490 31.253 29.700 0.105 0.000 1.155 78 E HN 0.521 nan 8.360 nan 0.000 0.408 79 I N 5.525 126.160 120.570 0.108 0.000 2.359 79 I HA 0.324 4.492 4.170 -0.003 0.000 0.294 79 I C 0.098 176.251 176.117 0.059 0.000 0.987 79 I CA -0.557 60.780 61.300 0.061 0.000 1.225 79 I CB 1.085 39.149 38.000 0.107 0.000 1.366 79 I HN 0.496 nan 8.210 nan 0.000 0.466 80 M N 5.746 125.395 119.600 0.082 0.000 2.716 80 M HA 0.815 5.293 4.480 -0.003 0.000 0.307 80 M C -1.272 175.130 176.300 0.170 0.000 1.223 80 M CA -0.985 54.389 55.300 0.124 0.000 0.871 80 M CB 2.330 35.095 32.600 0.275 0.000 1.739 80 M HN 0.205 nan 8.290 nan 0.000 0.475 81 V N 1.062 121.116 119.914 0.234 0.000 2.610 81 V HA 0.543 4.662 4.120 -0.003 0.000 0.288 81 V C -0.723 175.553 176.094 0.303 0.000 1.055 81 V CA -0.790 61.629 62.300 0.198 0.000 0.902 81 V CB 1.452 33.350 31.823 0.124 0.000 1.030 81 V HN 1.033 nan 8.190 nan 0.000 0.448 82 A N 7.146 130.106 122.820 0.234 0.000 2.280 82 A HA 0.876 5.194 4.320 -0.003 0.000 0.320 82 A C -2.614 175.037 177.584 0.112 0.000 1.366 82 A CA -1.479 50.658 52.037 0.166 0.000 0.938 82 A CB 0.590 19.582 19.000 -0.014 0.000 1.157 82 A HN 0.498 nan 8.150 nan 0.000 0.536 83 P HA 0.531 nan 4.420 nan 0.000 0.301 83 P C -1.318 176.025 177.300 0.072 0.000 1.338 83 P CA -0.235 62.920 63.100 0.092 0.000 0.834 83 P CB 1.790 33.540 31.700 0.083 0.000 0.967 84 D N 3.018 123.460 120.400 0.071 0.000 2.945 84 D HA 0.161 4.799 4.640 -0.003 0.000 0.369 84 D C 0.744 177.056 176.300 0.020 0.000 1.294 84 D CA -0.224 53.807 54.000 0.052 0.000 0.778 84 D CB 0.331 41.170 40.800 0.065 0.000 1.188 84 D HN 0.329 nan 8.370 nan 0.000 0.479 85 K N 0.266 120.663 120.400 -0.005 0.000 3.374 85 K HA -0.199 4.120 4.320 -0.003 0.000 0.436 85 K C -0.328 176.208 176.600 -0.105 0.000 0.381 85 K CA 1.978 58.237 56.287 -0.047 0.000 1.923 85 K CB -0.846 31.622 32.500 -0.052 0.000 0.654 85 K HN 0.358 nan 8.250 nan 0.000 0.432 86 D N -1.496 118.792 120.400 -0.186 0.000 2.204 86 D HA 0.240 4.879 4.640 -0.003 0.000 0.337 86 D C 0.180 176.208 176.300 -0.453 0.000 1.054 86 D CA 0.021 53.794 54.000 -0.380 0.000 0.869 86 D CB 0.019 40.468 40.800 -0.585 0.000 1.548 86 D HN 0.054 nan 8.370 nan 0.000 0.530 87 F N 1.361 121.316 119.950 0.008 0.000 2.577 87 F HA 0.604 5.128 4.527 -0.004 0.000 0.318 87 F C -0.166 175.642 175.800 0.013 0.000 1.065 87 F CA -1.858 56.147 58.000 0.009 0.000 0.929 87 F CB 2.256 41.257 39.000 0.003 0.000 1.237 87 F HN -0.099 nan 8.300 nan 0.000 0.468 88 I N 1.439 122.155 120.570 0.242 0.000 2.607 88 I HA 0.512 4.681 4.170 -0.003 0.000 0.290 88 I C -2.057 174.121 176.117 0.102 0.000 1.129 88 I CA -0.764 60.621 61.300 0.143 0.000 1.042 88 I CB 2.349 40.417 38.000 0.112 0.000 1.242 88 I HN 0.550 nan 8.210 nan 0.000 0.421 89 L N 6.626 127.894 121.223 0.075 0.000 2.255 89 L HA 0.518 4.857 4.340 -0.003 0.000 0.289 89 L C -0.872 176.032 176.870 0.056 0.000 1.046 89 L CA -0.675 54.189 54.840 0.039 0.000 0.816 89 L CB 1.160 43.227 42.059 0.014 0.000 1.197 89 L HN 0.613 nan 8.230 nan 0.000 0.427 90 I N 5.209 125.805 120.570 0.044 0.000 2.365 90 I HA 0.290 4.459 4.170 -0.003 0.000 0.291 90 I C -0.218 175.906 176.117 0.011 0.000 1.004 90 I CA -0.113 61.217 61.300 0.050 0.000 1.311 90 I CB 1.706 39.740 38.000 0.057 0.000 1.401 90 I HN 0.190 nan 8.210 nan 0.000 0.491 91 V N 6.778 126.707 119.914 0.024 0.000 2.577 91 V HA 0.438 4.557 4.120 -0.003 0.000 0.303 91 V C -0.209 175.866 176.094 -0.031 0.000 1.042 91 V CA -0.719 61.574 62.300 -0.013 0.000 0.872 91 V CB 1.819 33.651 31.823 0.014 0.000 0.998 91 V HN 0.366 nan 8.190 nan 0.000 0.423 92 I N 3.857 124.363 120.570 -0.107 0.000 2.365 92 I HA 0.533 4.701 4.170 -0.003 0.000 0.291 92 I C 0.014 176.075 176.117 -0.094 0.000 1.004 92 I CA -0.100 61.103 61.300 -0.162 0.000 1.311 92 I CB 1.073 38.895 38.000 -0.298 0.000 1.401 92 I HN 0.721 nan 8.210 nan 0.000 0.491 93 Q N 4.318 124.090 119.800 -0.047 0.000 2.433 93 Q HA 0.433 4.771 4.340 -0.003 0.000 0.279 93 Q C -1.122 174.907 176.000 0.048 0.000 1.105 93 Q CA -0.761 55.051 55.803 0.015 0.000 0.815 93 Q CB 2.704 31.479 28.738 0.062 0.000 1.403 93 Q HN 0.618 nan 8.270 nan 0.000 0.435 94 N N 2.619 121.350 118.700 0.051 0.000 2.609 94 N HA 0.316 5.055 4.740 -0.003 0.000 0.234 94 N C -2.443 173.098 175.510 0.051 0.000 1.001 94 N CA -1.366 51.727 53.050 0.072 0.000 0.926 94 N CB 1.246 39.764 38.487 0.052 0.000 1.130 94 N HN 0.328 nan 8.380 nan 0.000 0.510 95 P HA 0.002 nan 4.420 nan 0.000 0.276 95 P C -0.206 177.109 177.300 0.026 0.000 1.264 95 P CA 0.043 63.170 63.100 0.045 0.000 0.815 95 P CB 0.428 32.158 31.700 0.050 0.000 1.121 96 T N -4.737 109.828 114.554 0.020 0.000 3.631 96 T HA 0.649 4.998 4.350 -0.003 0.000 0.256 96 T C -0.694 174.013 174.700 0.012 0.000 1.187 96 T CA -0.076 62.030 62.100 0.011 0.000 1.667 96 T CB -1.093 67.776 68.868 0.003 0.000 0.804 96 T HN 0.590 nan 8.240 nan 0.000 0.639 97 D N 0.000 120.408 120.400 0.014 0.000 6.856 97 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 97 D CA 0.000 54.007 54.000 0.012 0.000 0.868 97 D CB 0.000 nan 40.800 nan 0.000 0.688 97 D HN 0.000 nan 8.370 nan 0.000 0.683