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 2bwe_1_T DATA FIRST_RESID 2 DATA SEQUENCE SLNIHIKSGQ DKWEVNVAPE STVLQFKEAI NKANGIPVAN QRLIYSGKIL DATA SEQUENCE KDDQTVESYH IQDGHSVHLV KSQ 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 0.000 2 S C 0.000 174.570 174.600 -0.050 0.000 0.000 2 S CA 0.000 58.175 58.200 -0.041 0.000 0.000 2 S CB 0.000 63.182 63.200 -0.030 0.000 0.000 3 L N 3.758 124.935 121.223 -0.076 0.000 2.379 3 L HA 0.636 4.977 4.340 0.001 0.000 0.269 3 L C 0.187 177.011 176.870 -0.078 0.000 1.084 3 L CA -0.874 53.910 54.840 -0.092 0.000 0.802 3 L CB 1.189 43.156 42.059 -0.154 0.000 1.175 3 L HN 0.654 nan 8.230 nan 0.000 0.448 4 N N 2.853 121.519 118.700 -0.056 0.000 2.549 4 N HA 0.482 5.222 4.740 0.001 0.000 0.281 4 N C -1.402 174.101 175.510 -0.012 0.000 1.084 4 N CA -0.278 52.751 53.050 -0.035 0.000 0.862 4 N CB 1.325 39.799 38.487 -0.022 0.000 1.333 4 N HN 0.421 nan 8.380 nan 0.000 0.523 5 I N 2.029 122.598 120.570 -0.002 0.000 2.530 5 I HA 0.309 4.480 4.170 0.001 0.000 0.297 5 I C -0.112 176.062 176.117 0.094 0.000 1.011 5 I CA -0.833 60.517 61.300 0.083 0.000 1.107 5 I CB 1.476 39.513 38.000 0.060 0.000 1.285 5 I HN 0.383 nan 8.210 nan 0.000 0.436 6 H N 4.755 123.910 119.070 0.142 0.000 2.562 6 H HA 0.469 5.026 4.556 0.001 0.000 0.352 6 H C -0.522 174.899 175.328 0.156 0.000 1.125 6 H CA -0.062 56.063 56.048 0.128 0.000 1.379 6 H CB 0.886 30.696 29.762 0.079 0.000 1.464 6 H HN 0.222 nan 8.280 nan 0.000 0.563 7 I N 2.351 123.084 120.570 0.273 0.000 2.474 7 I HA 0.345 4.516 4.170 0.001 0.000 0.294 7 I C -0.203 176.029 176.117 0.192 0.000 1.005 7 I CA -0.766 60.685 61.300 0.252 0.000 1.113 7 I CB 1.554 39.751 38.000 0.329 0.000 1.289 7 I HN 0.514 nan 8.210 nan 0.000 0.436 8 K N 3.378 123.809 120.400 0.051 0.000 2.378 8 K HA 0.721 5.041 4.320 0.001 0.000 0.252 8 K C -0.785 175.873 176.600 0.097 0.000 0.931 8 K CA -0.474 55.788 56.287 -0.042 0.000 0.794 8 K CB 2.731 35.035 32.500 -0.326 0.000 1.181 8 K HN 0.562 nan 8.250 nan 0.000 0.425 9 S N -0.196 115.582 115.700 0.129 0.000 2.697 9 S HA 0.624 5.095 4.470 0.001 0.000 0.289 9 S C 0.515 175.154 174.600 0.065 0.000 1.149 9 S CA -0.125 58.173 58.200 0.164 0.000 0.850 9 S CB 1.588 64.973 63.200 0.309 0.000 1.151 9 S HN 0.925 nan 8.310 nan 0.000 0.491 10 G N 1.140 109.985 108.800 0.074 0.000 2.738 10 G HA2 -0.371 3.589 3.960 0.001 0.000 0.391 10 G HA3 -0.371 3.589 3.960 0.001 0.000 0.391 10 G C 0.677 175.576 174.900 -0.002 0.000 1.049 10 G CA 1.731 46.852 45.100 0.036 0.000 0.855 10 G HN 1.303 nan 8.290 nan 0.000 0.757 11 Q N -0.213 119.564 119.800 -0.039 0.000 2.182 11 Q HA 0.503 4.843 4.340 0.001 0.000 0.270 11 Q C 0.261 176.169 176.000 -0.154 0.000 0.861 11 Q CA 0.681 56.440 55.803 -0.072 0.000 1.098 11 Q CB 0.194 28.901 28.738 -0.053 0.000 1.188 11 Q HN 0.665 nan 8.270 nan 0.000 0.464 12 D N 0.279 120.538 120.400 -0.236 0.000 2.217 12 D HA 0.673 5.313 4.640 0.001 0.000 0.248 12 D C -0.623 175.305 176.300 -0.619 0.000 1.008 12 D CA -0.275 53.404 54.000 -0.534 0.000 0.914 12 D CB 1.840 42.138 40.800 -0.836 0.000 1.182 12 D HN 0.210 nan 8.370 nan 0.000 0.451 13 K N 0.193 120.119 120.400 -0.791 0.000 2.443 13 K HA 0.611 4.931 4.320 0.001 0.000 0.251 13 K C -1.123 175.053 176.600 -0.708 0.000 0.972 13 K CA -0.722 55.258 56.287 -0.511 0.000 0.833 13 K CB 2.480 34.869 32.500 -0.184 0.000 1.317 13 K HN 0.315 nan 8.250 nan 0.000 0.441 14 W N 0.710 122.018 121.300 0.013 0.000 3.479 14 W HA 0.253 4.913 4.660 0.001 0.000 0.304 14 W C -0.637 175.868 176.519 -0.023 0.000 1.243 14 W CA -0.563 56.779 57.345 -0.006 0.000 1.202 14 W CB 1.895 31.349 29.460 -0.010 0.000 1.346 14 W HN 0.488 nan 8.180 nan 0.000 0.539 15 E N 1.368 121.658 120.200 0.151 0.000 2.231 15 E HA 0.513 4.863 4.350 0.001 0.000 0.277 15 E C -0.956 175.692 176.600 0.079 0.000 0.999 15 E CA -0.400 56.011 56.400 0.019 0.000 0.827 15 E CB 2.111 31.770 29.700 -0.067 0.000 1.101 15 E HN 0.281 nan 8.360 nan 0.000 0.393 16 V N 2.687 122.649 119.914 0.081 0.000 2.925 16 V HA 0.597 4.718 4.120 0.001 0.000 0.311 16 V C -1.320 174.814 176.094 0.067 0.000 1.104 16 V CA -0.925 61.435 62.300 0.101 0.000 0.954 16 V CB 2.257 34.178 31.823 0.164 0.000 1.022 16 V HN 0.617 nan 8.190 nan 0.000 0.427 17 N N 2.450 121.177 118.700 0.045 0.000 2.479 17 N HA 0.780 5.520 4.740 0.001 0.000 0.285 17 N C -0.940 174.573 175.510 0.006 0.000 1.075 17 N CA -0.058 52.998 53.050 0.010 0.000 0.967 17 N CB 1.578 40.067 38.487 0.004 0.000 1.137 17 N HN 0.787 nan 8.380 nan 0.000 0.472 18 V N 0.349 120.232 119.914 -0.052 0.000 2.851 18 V HA 0.618 4.739 4.120 0.001 0.000 0.307 18 V C -0.222 175.817 176.094 -0.093 0.000 1.129 18 V CA -1.425 60.825 62.300 -0.082 0.000 0.932 18 V CB 1.473 33.159 31.823 -0.227 0.000 1.024 18 V HN 0.726 nan 8.190 nan 0.000 0.426 19 A N 4.476 127.257 122.820 -0.065 0.000 2.440 19 A HA 0.641 4.961 4.320 0.001 0.000 0.251 19 A C -1.361 176.172 177.584 -0.085 0.000 1.089 19 A CA -1.108 50.892 52.037 -0.061 0.000 0.779 19 A CB 0.239 19.216 19.000 -0.037 0.000 1.022 19 A HN 0.725 nan 8.150 nan 0.000 0.492 20 P HA -0.209 nan 4.420 nan 0.000 0.217 20 P C 0.888 178.137 177.300 -0.085 0.000 1.151 20 P CA 1.823 64.865 63.100 -0.096 0.000 0.849 20 P CB 0.233 31.891 31.700 -0.070 0.000 0.787 21 E N -1.102 119.062 120.200 -0.060 0.000 2.437 21 E HA 0.127 4.477 4.350 0.001 0.000 0.195 21 E C -0.069 176.512 176.600 -0.030 0.000 1.029 21 E CA -0.135 56.238 56.400 -0.046 0.000 0.948 21 E CB -0.581 29.096 29.700 -0.037 0.000 1.082 21 E HN -0.043 nan 8.360 nan 0.000 0.456 22 S N 1.634 117.315 115.700 -0.031 0.000 2.572 22 S HA 0.151 4.622 4.470 0.001 0.000 0.279 22 S C 0.516 175.126 174.600 0.017 0.000 1.341 22 S CA 0.258 58.455 58.200 -0.004 0.000 1.043 22 S CB 0.733 63.934 63.200 0.001 0.000 0.887 22 S HN 0.588 nan 8.310 nan 0.000 0.516 23 T N -0.016 114.562 114.554 0.039 0.000 2.701 23 T HA 0.159 4.509 4.350 0.001 0.000 0.303 23 T C 1.363 176.137 174.700 0.123 0.000 1.030 23 T CA -0.654 61.484 62.100 0.064 0.000 1.010 23 T CB 0.250 69.148 68.868 0.051 0.000 1.007 23 T HN 0.215 nan 8.240 nan 0.000 0.532 24 V N 1.242 121.247 119.914 0.152 0.000 2.667 24 V HA -0.020 4.100 4.120 0.001 0.000 0.252 24 V C 2.435 178.611 176.094 0.136 0.000 1.065 24 V CA 1.243 63.670 62.300 0.211 0.000 1.083 24 V CB -0.866 31.075 31.823 0.196 0.000 0.692 24 V HN 0.799 nan 8.190 nan 0.000 0.468 25 L N -0.194 121.078 121.223 0.082 0.000 2.056 25 L HA -0.163 4.178 4.340 0.001 0.000 0.207 25 L C 2.384 179.278 176.870 0.039 0.000 1.078 25 L CA 1.927 56.789 54.840 0.037 0.000 0.749 25 L CB -0.594 41.481 42.059 0.026 0.000 0.901 25 L HN 0.263 nan 8.230 nan 0.000 0.433 26 Q N -1.366 118.475 119.800 0.068 0.000 2.030 26 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 26 Q C 2.061 178.140 176.000 0.131 0.000 0.986 26 Q CA 2.250 58.098 55.803 0.075 0.000 0.843 26 Q CB -0.607 28.173 28.738 0.071 0.000 0.904 26 Q HN 0.529 nan 8.270 nan 0.000 0.420 27 F N 1.234 121.173 119.950 -0.018 0.000 2.161 27 F HA -0.212 4.315 4.527 0.001 0.000 0.300 27 F C 1.525 177.304 175.800 -0.035 0.000 1.089 27 F CA 1.531 59.516 58.000 -0.024 0.000 1.282 27 F CB -0.166 38.821 39.000 -0.021 0.000 1.010 27 F HN -0.024 nan 8.300 nan 0.000 0.485 28 K N 0.177 120.499 120.400 -0.130 0.000 2.001 28 K HA -0.178 4.143 4.320 0.001 0.000 0.208 28 K C 1.988 178.492 176.600 -0.160 0.000 1.048 28 K CA 1.768 57.910 56.287 -0.241 0.000 0.932 28 K CB -0.360 32.043 32.500 -0.162 0.000 0.715 28 K HN 0.253 nan 8.250 nan 0.000 0.437 29 E N 0.533 120.686 120.200 -0.078 0.000 2.108 29 E HA -0.279 4.071 4.350 0.001 0.000 0.203 29 E C 1.964 178.530 176.600 -0.057 0.000 1.022 29 E CA 1.606 57.971 56.400 -0.058 0.000 0.823 29 E CB -0.192 29.494 29.700 -0.023 0.000 0.744 29 E HN 0.370 nan 8.360 nan 0.000 0.456 30 A N 0.764 123.573 122.820 -0.018 0.000 1.902 30 A HA -0.195 4.125 4.320 0.001 0.000 0.217 30 A C 2.174 179.735 177.584 -0.038 0.000 1.181 30 A CA 1.287 53.333 52.037 0.013 0.000 0.623 30 A CB -0.618 18.451 19.000 0.115 0.000 0.818 30 A HN 0.165 nan 8.150 nan 0.000 0.443 31 I N 0.177 120.676 120.570 -0.118 0.000 2.076 31 I HA -0.352 3.819 4.170 0.001 0.000 0.237 31 I C 2.614 178.592 176.117 -0.232 0.000 1.059 31 I CA 1.758 62.935 61.300 -0.206 0.000 1.317 31 I CB -0.614 37.185 38.000 -0.336 0.000 1.037 31 I HN 0.561 nan 8.210 nan 0.000 0.398 32 N N 1.785 120.354 118.700 -0.219 0.000 2.073 32 N HA -0.335 4.405 4.740 0.001 0.000 0.199 32 N C 1.874 177.292 175.510 -0.154 0.000 1.023 32 N CA 2.232 55.165 53.050 -0.195 0.000 0.880 32 N CB -0.303 38.097 38.487 -0.144 0.000 1.052 32 N HN 0.297 nan 8.380 nan 0.000 0.449 33 K N 0.057 120.394 120.400 -0.106 0.000 2.362 33 K HA -0.095 4.225 4.320 0.001 0.000 0.202 33 K C 0.572 177.129 176.600 -0.070 0.000 1.045 33 K CA 1.347 57.592 56.287 -0.070 0.000 0.936 33 K CB -0.102 32.372 32.500 -0.042 0.000 0.747 33 K HN 0.378 nan 8.250 nan 0.000 0.467 34 A N 0.870 123.627 122.820 -0.105 0.000 2.610 34 A HA 0.134 4.455 4.320 0.001 0.000 0.290 34 A C 0.147 177.619 177.584 -0.187 0.000 1.001 34 A CA -0.400 51.586 52.037 -0.086 0.000 1.004 34 A CB 0.120 19.105 19.000 -0.024 0.000 1.220 34 A HN 0.489 nan 8.150 nan 0.000 0.507 35 N N -2.169 116.350 118.700 -0.301 0.000 1.872 35 N HA 0.144 4.884 4.740 0.001 0.000 0.223 35 N C 0.880 176.173 175.510 -0.362 0.000 1.424 35 N CA 1.435 54.169 53.050 -0.527 0.000 0.710 35 N CB -0.191 37.439 38.487 -1.429 0.000 1.074 35 N HN 1.051 nan 8.380 nan 0.000 0.544 36 G N 2.157 110.815 108.800 -0.237 0.000 4.686 36 G HA2 -0.253 3.707 3.960 0.001 0.000 0.235 36 G HA3 -0.253 3.707 3.960 0.001 0.000 0.235 36 G C -0.074 174.724 174.900 -0.170 0.000 1.589 36 G CA -0.089 44.918 45.100 -0.156 0.000 1.172 36 G HN 0.353 nan 8.290 nan 0.000 0.660 37 I N 4.900 125.344 120.570 -0.209 0.000 3.398 37 I HA 0.014 4.184 4.170 0.001 0.000 0.341 37 I C -1.401 174.623 176.117 -0.156 0.000 1.242 37 I CA -0.024 61.170 61.300 -0.177 0.000 1.442 37 I CB -0.290 37.578 38.000 -0.220 0.000 1.342 37 I HN 0.211 nan 8.210 nan 0.000 0.488 38 P HA 0.024 nan 4.420 nan 0.000 0.268 38 P C 1.223 178.466 177.300 -0.095 0.000 1.205 38 P CA -0.254 62.791 63.100 -0.092 0.000 0.771 38 P CB 1.128 32.789 31.700 -0.064 0.000 0.858 39 V N 3.542 123.401 119.914 -0.092 0.000 2.226 39 V HA -0.357 3.764 4.120 0.001 0.000 0.254 39 V C 2.526 178.577 176.094 -0.072 0.000 1.065 39 V CA 3.316 65.563 62.300 -0.088 0.000 1.039 39 V CB -1.944 29.839 31.823 -0.067 0.000 0.653 39 V HN 0.734 nan 8.190 nan 0.000 0.450 40 A N -1.062 121.726 122.820 -0.053 0.000 2.259 40 A HA -0.174 4.146 4.320 0.001 0.000 0.212 40 A C 1.896 179.456 177.584 -0.040 0.000 1.178 40 A CA 1.754 53.767 52.037 -0.040 0.000 0.734 40 A CB -0.717 18.265 19.000 -0.030 0.000 0.774 40 A HN 0.752 nan 8.150 nan 0.000 0.481 41 N N -1.314 117.356 118.700 -0.051 0.000 2.332 41 N HA 0.025 4.765 4.740 0.001 0.000 0.190 41 N C -0.173 175.305 175.510 -0.054 0.000 1.117 41 N CA -0.081 52.941 53.050 -0.047 0.000 0.883 41 N CB 0.313 38.770 38.487 -0.050 0.000 1.089 41 N HN 0.555 nan 8.380 nan 0.000 0.480 42 Q N 1.941 121.695 119.800 -0.077 0.000 2.300 42 Q HA 0.083 4.424 4.340 0.001 0.000 0.262 42 Q C -0.241 175.717 176.000 -0.070 0.000 1.109 42 Q CA 0.273 56.021 55.803 -0.092 0.000 0.905 42 Q CB 0.690 29.342 28.738 -0.143 0.000 1.280 42 Q HN 0.142 nan 8.270 nan 0.000 0.426 43 R N 4.578 125.051 120.500 -0.043 0.000 2.198 43 R HA 0.292 4.632 4.340 0.001 0.000 0.339 43 R C -1.130 175.158 176.300 -0.019 0.000 1.020 43 R CA -0.381 55.702 56.100 -0.028 0.000 0.864 43 R CB 0.389 30.683 30.300 -0.010 0.000 1.105 43 R HN 0.548 nan 8.270 nan 0.000 0.463 44 L N 6.818 128.020 121.223 -0.034 0.000 2.264 44 L HA 0.434 4.774 4.340 0.001 0.000 0.289 44 L C -0.198 176.681 176.870 0.016 0.000 1.044 44 L CA -0.643 54.186 54.840 -0.017 0.000 0.807 44 L CB 1.385 43.400 42.059 -0.074 0.000 1.192 44 L HN 0.609 nan 8.230 nan 0.000 0.425 45 I N 3.861 124.482 120.570 0.084 0.000 2.389 45 I HA 0.317 4.488 4.170 0.001 0.000 0.288 45 I C -1.012 175.220 176.117 0.191 0.000 0.999 45 I CA -0.536 60.815 61.300 0.085 0.000 1.129 45 I CB 1.612 39.640 38.000 0.046 0.000 1.288 45 I HN 0.425 nan 8.210 nan 0.000 0.444 46 Y N 4.763 125.064 120.300 0.001 0.000 2.462 46 Y HA 0.315 4.866 4.550 0.000 0.000 0.346 46 Y C 0.765 176.693 175.900 0.047 0.000 0.976 46 Y CA -0.728 57.406 58.100 0.057 0.000 1.044 46 Y CB 1.950 40.444 38.460 0.057 0.000 1.230 46 Y HN 0.580 nan 8.280 nan 0.000 0.455 47 S N 4.040 119.513 115.700 -0.379 0.000 3.477 47 S HA -0.189 4.282 4.470 0.001 0.000 0.371 47 S C 1.012 175.581 174.600 -0.052 0.000 0.965 47 S CA 1.574 59.623 58.200 -0.251 0.000 1.239 47 S CB -1.672 61.418 63.200 -0.183 0.000 0.918 47 S HN 2.005 nan 8.310 nan 0.000 0.498 48 G N -0.297 108.469 108.800 -0.057 0.000 2.168 48 G HA2 -0.319 3.641 3.960 0.001 0.000 0.263 48 G HA3 -0.319 3.641 3.960 0.001 0.000 0.263 48 G C -0.145 174.765 174.900 0.017 0.000 0.977 48 G CA 1.026 46.113 45.100 -0.022 0.000 0.659 48 G HN 0.695 nan 8.290 nan 0.000 0.533 49 K N -0.630 119.794 120.400 0.041 0.000 2.328 49 K HA 0.731 5.052 4.320 0.001 0.000 0.246 49 K C -0.246 176.366 176.600 0.021 0.000 0.955 49 K CA -1.007 55.317 56.287 0.063 0.000 0.817 49 K CB 2.494 35.078 32.500 0.140 0.000 1.208 49 K HN 0.144 nan 8.250 nan 0.000 0.432 50 I N 3.450 124.032 120.570 0.020 0.000 2.371 50 I HA 0.155 4.325 4.170 0.001 0.000 0.290 50 I C -0.748 175.334 176.117 -0.058 0.000 1.028 50 I CA -0.598 60.697 61.300 -0.009 0.000 1.345 50 I CB 0.447 38.454 38.000 0.012 0.000 1.407 50 I HN 0.383 nan 8.210 nan 0.000 0.501 51 L N 8.294 129.414 121.223 -0.171 0.000 2.360 51 L HA 0.235 4.575 4.340 0.001 0.000 0.276 51 L C 0.125 176.977 176.870 -0.031 0.000 1.121 51 L CA -0.139 54.501 54.840 -0.334 0.000 0.845 51 L CB 0.148 41.966 42.059 -0.402 0.000 1.143 51 L HN 0.568 nan 8.230 nan 0.000 0.452 52 K N 1.853 122.340 120.400 0.146 0.000 2.098 52 K HA 0.142 4.463 4.320 0.001 0.000 0.261 52 K C 0.230 176.909 176.600 0.132 0.000 0.987 52 K CA -0.833 55.533 56.287 0.132 0.000 0.916 52 K CB 1.457 34.048 32.500 0.150 0.000 1.039 52 K HN 0.400 nan 8.250 nan 0.000 0.455 53 D N 1.192 121.639 120.400 0.079 0.000 2.144 53 D HA -0.151 4.489 4.640 0.001 0.000 0.199 53 D C 0.601 176.944 176.300 0.072 0.000 0.984 53 D CA 1.398 55.436 54.000 0.064 0.000 0.834 53 D CB 0.068 40.889 40.800 0.034 0.000 0.955 53 D HN 0.577 nan 8.370 nan 0.000 0.465 54 D N 0.215 120.654 120.400 0.065 0.000 2.561 54 D HA 0.002 4.642 4.640 0.001 0.000 0.232 54 D C 0.021 176.347 176.300 0.044 0.000 1.198 54 D CA -0.126 53.902 54.000 0.046 0.000 0.826 54 D CB 0.117 40.934 40.800 0.029 0.000 0.992 54 D HN 0.022 nan 8.370 nan 0.000 0.490 55 Q N 0.681 120.528 119.800 0.079 0.000 2.345 55 Q HA 0.292 4.632 4.340 0.001 0.000 0.268 55 Q C -0.015 176.018 176.000 0.055 0.000 1.054 55 Q CA -0.457 55.374 55.803 0.046 0.000 0.835 55 Q CB 2.250 31.032 28.738 0.074 0.000 1.339 55 Q HN 0.248 nan 8.270 nan 0.000 0.447 56 T N -2.177 112.359 114.554 -0.030 0.000 2.901 56 T HA 0.156 4.506 4.350 0.001 0.000 0.301 56 T C 1.453 176.149 174.700 -0.006 0.000 1.012 56 T CA -0.559 61.524 62.100 -0.029 0.000 1.135 56 T CB 0.598 69.426 68.868 -0.068 0.000 0.936 56 T HN 0.296 nan 8.240 nan 0.000 0.539 57 V N 2.771 122.691 119.914 0.010 0.000 2.546 57 V HA -0.193 3.927 4.120 0.001 0.000 0.254 57 V C 2.657 178.722 176.094 -0.048 0.000 1.076 57 V CA 2.403 64.701 62.300 -0.004 0.000 1.087 57 V CB -1.001 30.693 31.823 -0.214 0.000 0.674 57 V HN 1.095 nan 8.190 nan 0.000 0.470 58 E N 0.460 120.596 120.200 -0.106 0.000 2.442 58 E HA -0.106 4.244 4.350 0.001 0.000 0.195 58 E C 2.019 178.475 176.600 -0.240 0.000 1.030 58 E CA 0.888 57.207 56.400 -0.134 0.000 0.869 58 E CB -0.294 29.346 29.700 -0.099 0.000 0.857 58 E HN 0.626 nan 8.360 nan 0.000 0.505 59 S N 0.064 115.577 115.700 -0.312 0.000 2.419 59 S HA -0.183 4.287 4.470 0.001 0.000 0.233 59 S C 1.228 175.331 174.600 -0.828 0.000 1.016 59 S CA 0.614 58.486 58.200 -0.546 0.000 0.974 59 S CB -0.583 62.291 63.200 -0.544 0.000 0.786 59 S HN 0.456 nan 8.310 nan 0.000 0.492 60 Y N 0.935 121.025 120.300 -0.349 0.000 2.466 60 Y HA 0.295 4.845 4.550 0.000 0.000 0.272 60 Y C 0.621 176.452 175.900 -0.116 0.000 1.169 60 Y CA -0.011 57.963 58.100 -0.210 0.000 1.285 60 Y CB -0.686 37.729 38.460 -0.074 0.000 1.078 60 Y HN 0.466 nan 8.280 nan 0.000 0.523 61 H N -2.172 116.940 119.070 0.069 0.000 2.992 61 H HA -0.179 4.377 4.556 0.001 0.000 0.266 61 H C -0.002 175.301 175.328 -0.042 0.000 1.200 61 H CA 0.369 56.434 56.048 0.029 0.000 1.135 61 H CB -2.247 27.570 29.762 0.091 0.000 1.282 61 H HN 0.216 nan 8.280 nan 0.000 0.351 62 I N 2.769 123.241 120.570 -0.163 0.000 2.872 62 I HA -0.120 4.050 4.170 0.001 0.000 0.287 62 I C 1.001 176.924 176.117 -0.324 0.000 1.197 62 I CA 0.729 61.748 61.300 -0.468 0.000 1.390 62 I CB 0.145 37.772 38.000 -0.623 0.000 1.400 62 I HN 0.241 nan 8.210 nan 0.000 0.544 63 Q N 4.635 124.142 119.800 -0.488 0.000 2.317 63 Q HA 0.141 4.482 4.340 0.001 0.000 0.229 63 Q C -0.255 175.540 176.000 -0.340 0.000 0.984 63 Q CA -0.666 54.842 55.803 -0.492 0.000 0.911 63 Q CB 0.740 29.047 28.738 -0.718 0.000 1.217 63 Q HN 0.421 nan 8.270 nan 0.000 0.501 64 D N -0.332 119.981 120.400 -0.146 0.000 2.488 64 D HA 0.122 4.762 4.640 0.001 0.000 0.238 64 D C 0.956 177.331 176.300 0.123 0.000 1.138 64 D CA 1.823 55.813 54.000 -0.017 0.000 0.873 64 D CB 0.299 41.098 40.800 -0.001 0.000 1.183 64 D HN 0.739 nan 8.370 nan 0.000 0.458 65 G N 2.575 111.495 108.800 0.201 0.000 2.179 65 G HA2 -0.249 3.712 3.960 0.001 0.000 0.260 65 G HA3 -0.249 3.712 3.960 0.001 0.000 0.260 65 G C 0.406 175.563 174.900 0.429 0.000 0.977 65 G CA 0.379 45.679 45.100 0.333 0.000 0.641 65 G HN 0.734 nan 8.290 nan 0.000 0.533 66 H N 0.286 119.478 119.070 0.204 0.000 2.505 66 H HA 0.514 5.071 4.556 0.001 0.000 0.355 66 H C -0.086 175.405 175.328 0.270 0.000 1.179 66 H CA -0.007 56.177 56.048 0.227 0.000 1.343 66 H CB 1.258 31.212 29.762 0.321 0.000 1.501 66 H HN 0.206 nan 8.280 nan 0.000 0.569 67 S N 1.559 117.458 115.700 0.332 0.000 2.480 67 S HA 0.225 4.695 4.470 0.001 0.000 0.286 67 S C -0.217 174.636 174.600 0.421 0.000 1.180 67 S CA -0.790 57.573 58.200 0.271 0.000 1.075 67 S CB 1.171 64.410 63.200 0.065 0.000 0.996 67 S HN 0.242 nan 8.310 nan 0.000 0.487 68 V N 4.226 124.363 119.914 0.371 0.000 2.398 68 V HA 0.310 4.430 4.120 0.001 0.000 0.286 68 V C -0.430 175.825 176.094 0.267 0.000 1.026 68 V CA -0.772 61.785 62.300 0.428 0.000 0.868 68 V CB 0.955 33.009 31.823 0.385 0.000 0.982 68 V HN 0.803 nan 8.190 nan 0.000 0.443 69 H N 3.799 122.977 119.070 0.180 0.000 2.562 69 H HA 0.549 5.106 4.556 0.001 0.000 0.352 69 H C -0.320 175.060 175.328 0.087 0.000 1.125 69 H CA -0.471 55.651 56.048 0.124 0.000 1.379 69 H CB 1.141 30.955 29.762 0.087 0.000 1.464 69 H HN 0.439 nan 8.280 nan 0.000 0.563 70 L N 3.570 124.900 121.223 0.178 0.000 2.345 70 L HA 0.363 4.704 4.340 0.001 0.000 0.274 70 L C -1.374 175.558 176.870 0.103 0.000 0.999 70 L CA -0.636 54.263 54.840 0.098 0.000 0.849 70 L CB 0.761 42.854 42.059 0.056 0.000 1.220 70 L HN 0.388 nan 8.230 nan 0.000 0.422 71 V N 5.839 125.795 119.914 0.069 0.000 2.350 71 V HA 0.393 4.513 4.120 0.001 0.000 0.276 71 V C 0.262 176.369 176.094 0.021 0.000 1.028 71 V CA -0.806 61.526 62.300 0.053 0.000 0.860 71 V CB 0.996 32.846 31.823 0.045 0.000 0.990 71 V HN 0.651 nan 8.190 nan 0.000 0.453 72 K N 3.546 123.959 120.400 0.021 0.000 2.298 72 K HA 0.634 4.954 4.320 0.001 0.000 0.280 72 K C -0.287 176.314 176.600 0.001 0.000 1.032 72 K CA -0.222 56.064 56.287 -0.000 0.000 0.958 72 K CB 0.970 33.472 32.500 0.004 0.000 0.978 72 K HN 0.634 nan 8.250 nan 0.000 0.472 73 S N 1.554 117.248 115.700 -0.009 0.000 2.638 73 S HA 0.467 4.938 4.470 0.001 0.000 0.274 73 S C -1.106 173.489 174.600 -0.009 0.000 1.157 73 S CA -0.996 57.200 58.200 -0.006 0.000 0.826 73 S CB 2.271 65.468 63.200 -0.006 0.000 1.139 73 S HN 0.738 nan 8.310 nan 0.000 0.474 74 Q N 0.000 119.797 119.800 -0.006 0.000 2.315 74 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 74 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 74 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 74 Q HN 0.000 nan 8.270 nan 0.000 0.481