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 1icc_1_C DATA FIRST_RESID 4 DATA SEQUENCE VTYYRLEEVA KRNTSEETWM VIHGRVYDLT RFLSEHPGGE EVLREQAGAD DATA SEQUENCE ATESFEDVGH SPDAREMLKQ YYIGDVHPND LKP 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 175.858 176.094 -0.393 0.000 1.182 4 V CA 0.000 62.140 62.300 -0.267 0.000 1.235 4 V CB 0.000 31.726 31.823 -0.162 0.000 1.184 5 T N 1.875 116.195 114.554 -0.389 0.000 2.851 5 T HA 0.563 4.915 4.350 0.002 0.000 0.298 5 T C -0.762 173.601 174.700 -0.563 0.000 0.977 5 T CA 0.517 62.350 62.100 -0.445 0.000 1.126 5 T CB 0.714 69.314 68.868 -0.446 0.000 0.916 5 T HN 0.225 nan 8.240 nan 0.000 0.529 6 Y N 1.830 121.879 120.300 -0.417 0.000 2.352 6 Y HA 0.513 5.064 4.550 0.002 0.000 0.339 6 Y C -0.542 175.134 175.900 -0.373 0.000 0.992 6 Y CA -1.111 56.803 58.100 -0.309 0.000 1.100 6 Y CB 1.247 39.592 38.460 -0.192 0.000 1.192 6 Y HN 0.558 nan 8.280 nan 0.000 0.458 7 Y N 1.868 122.322 120.300 0.255 0.000 2.446 7 Y HA 0.560 5.111 4.550 0.002 0.000 0.345 7 Y C 0.097 176.136 175.900 0.231 0.000 0.984 7 Y CA -1.509 56.725 58.100 0.224 0.000 1.058 7 Y CB 1.534 40.115 38.460 0.202 0.000 1.220 7 Y HN 0.398 nan 8.280 nan 0.000 0.455 8 R N 2.655 123.364 120.500 0.348 0.000 2.531 8 R HA 0.284 4.625 4.340 0.002 0.000 0.273 8 R C 0.833 177.245 176.300 0.185 0.000 1.070 8 R CA -0.513 55.705 56.100 0.196 0.000 1.112 8 R CB 0.825 31.158 30.300 0.054 0.000 1.049 8 R HN 0.801 nan 8.270 nan 0.000 0.508 9 L N 1.417 122.720 121.223 0.134 0.000 2.191 9 L HA -0.202 4.139 4.340 0.002 0.000 0.212 9 L C 2.432 179.348 176.870 0.077 0.000 1.103 9 L CA 1.326 56.234 54.840 0.112 0.000 0.769 9 L CB -0.387 41.722 42.059 0.084 0.000 0.908 9 L HN 0.769 nan 8.230 nan 0.000 0.438 10 E N 0.282 120.514 120.200 0.053 0.000 2.085 10 E HA -0.240 4.111 4.350 0.002 0.000 0.194 10 E C 1.933 178.543 176.600 0.017 0.000 0.994 10 E CA 1.212 57.627 56.400 0.024 0.000 0.801 10 E CB 0.225 29.930 29.700 0.008 0.000 0.743 10 E HN 0.409 nan 8.360 nan 0.000 0.453 11 E N 0.068 120.298 120.200 0.049 0.000 2.107 11 E HA -0.100 4.251 4.350 0.002 0.000 0.191 11 E C 2.263 178.837 176.600 -0.043 0.000 0.982 11 E CA 0.610 57.017 56.400 0.012 0.000 0.809 11 E CB -0.106 29.660 29.700 0.110 0.000 0.756 11 E HN 0.198 nan 8.360 nan 0.000 0.459 12 V N 1.724 121.691 119.914 0.088 0.000 2.427 12 V HA -0.198 3.923 4.120 0.002 0.000 0.248 12 V C 2.403 178.511 176.094 0.023 0.000 1.051 12 V CA 1.609 63.997 62.300 0.146 0.000 1.048 12 V CB -0.845 31.122 31.823 0.241 0.000 0.666 12 V HN 0.222 nan 8.190 nan 0.000 0.456 13 A N -0.134 122.693 122.820 0.011 0.000 2.076 13 A HA -0.243 4.078 4.320 0.002 0.000 0.220 13 A C 2.216 179.761 177.584 -0.065 0.000 1.160 13 A CA 1.828 53.858 52.037 -0.012 0.000 0.653 13 A CB -0.409 18.589 19.000 -0.003 0.000 0.801 13 A HN 0.608 nan 8.150 nan 0.000 0.455 14 K N -1.136 119.189 120.400 -0.124 0.000 2.296 14 K HA 0.032 4.353 4.320 0.002 0.000 0.200 14 K C 0.481 176.943 176.600 -0.231 0.000 1.048 14 K CA 0.420 56.608 56.287 -0.165 0.000 0.966 14 K CB 0.111 32.500 32.500 -0.185 0.000 0.754 14 K HN 0.062 nan 8.250 nan 0.000 0.466 15 R N 2.401 122.704 120.500 -0.328 0.000 4.138 15 R HA 0.040 4.381 4.340 0.002 0.000 0.206 15 R C -0.276 175.932 176.300 -0.152 0.000 1.667 15 R CA -0.087 55.774 56.100 -0.398 0.000 1.481 15 R CB -0.605 29.156 30.300 -0.899 0.000 1.388 15 R HN 0.278 nan 8.270 nan 0.000 0.776 16 N N -1.662 116.977 118.700 -0.102 0.000 2.282 16 N HA 0.002 4.743 4.740 0.002 0.000 0.240 16 N C -0.435 175.057 175.510 -0.030 0.000 1.182 16 N CA -0.364 52.663 53.050 -0.040 0.000 0.874 16 N CB 0.506 38.975 38.487 -0.030 0.000 1.126 16 N HN 0.205 nan 8.380 nan 0.000 0.516 17 T N -4.808 109.722 114.554 -0.041 0.000 2.927 17 T HA 0.449 4.800 4.350 0.002 0.000 0.286 17 T C 0.814 175.508 174.700 -0.009 0.000 1.040 17 T CA -0.553 61.531 62.100 -0.026 0.000 1.010 17 T CB 1.432 70.278 68.868 -0.037 0.000 1.177 17 T HN -0.142 nan 8.240 nan 0.000 0.546 18 S N 0.125 115.824 115.700 -0.002 0.000 2.371 18 S HA -0.090 4.381 4.470 0.002 0.000 0.224 18 S C 1.992 176.599 174.600 0.012 0.000 1.029 18 S CA 1.476 59.682 58.200 0.009 0.000 0.978 18 S CB -0.593 62.611 63.200 0.007 0.000 0.833 18 S HN 0.924 nan 8.310 nan 0.000 0.466 19 E N 1.191 121.391 120.200 0.001 0.000 2.171 19 E HA -0.166 4.185 4.350 0.002 0.000 0.197 19 E C 0.733 177.340 176.600 0.011 0.000 0.997 19 E CA 1.237 57.639 56.400 0.003 0.000 0.810 19 E CB -0.017 29.676 29.700 -0.012 0.000 0.738 19 E HN 0.472 nan 8.360 nan 0.000 0.467 20 E N 0.066 120.263 120.200 -0.005 0.000 2.378 20 E HA 0.195 4.546 4.350 0.002 0.000 0.282 20 E C -1.688 174.919 176.600 0.012 0.000 0.910 20 E CA -0.396 56.006 56.400 0.004 0.000 0.816 20 E CB 1.832 31.481 29.700 -0.084 0.000 1.359 20 E HN -0.019 nan 8.360 nan 0.000 0.397 21 T N 4.337 118.965 114.554 0.123 0.000 2.821 21 T HA 0.343 4.694 4.350 0.002 0.000 0.307 21 T C -1.127 173.779 174.700 0.343 0.000 1.034 21 T CA -0.469 61.723 62.100 0.154 0.000 0.953 21 T CB 0.059 68.986 68.868 0.098 0.000 0.968 21 T HN 0.273 nan 8.240 nan 0.000 0.462 22 W N 3.141 124.426 121.300 -0.025 0.000 2.578 22 W HA 0.812 5.473 4.660 0.002 0.000 0.353 22 W C 0.036 176.552 176.519 -0.005 0.000 1.088 22 W CA -1.545 55.783 57.345 -0.027 0.000 1.235 22 W CB 1.224 30.636 29.460 -0.080 0.000 1.362 22 W HN 0.429 nan 8.180 nan 0.000 0.592 23 M N 1.251 120.986 119.600 0.224 0.000 2.562 23 M HA 0.501 4.982 4.480 0.002 0.000 0.281 23 M C -2.173 174.220 176.300 0.156 0.000 1.195 23 M CA -0.555 54.833 55.300 0.147 0.000 0.888 23 M CB 1.684 34.333 32.600 0.082 0.000 1.731 23 M HN 0.021 nan 8.290 nan 0.000 0.493 24 V N 4.466 124.452 119.914 0.121 0.000 2.459 24 V HA 0.630 4.752 4.120 0.002 0.000 0.295 24 V C -0.717 175.418 176.094 0.069 0.000 1.029 24 V CA -0.427 61.950 62.300 0.130 0.000 0.874 24 V CB 1.857 33.741 31.823 0.101 0.000 0.985 24 V HN 0.704 nan 8.190 nan 0.000 0.438 25 I N 4.373 125.009 120.570 0.110 0.000 2.512 25 I HA 0.466 4.637 4.170 0.002 0.000 0.287 25 I C -0.265 175.876 176.117 0.039 0.000 1.069 25 I CA -0.665 60.583 61.300 -0.088 0.000 1.056 25 I CB 1.492 39.272 38.000 -0.368 0.000 1.229 25 I HN 0.696 nan 8.210 nan 0.000 0.429 26 H N 4.599 123.690 119.070 0.036 0.000 2.604 26 H HA -0.178 4.379 4.556 0.002 0.000 0.321 26 H C 1.320 176.687 175.328 0.065 0.000 1.132 26 H CA 1.046 57.120 56.048 0.045 0.000 1.129 26 H CB -1.012 28.761 29.762 0.018 0.000 1.526 26 H HN 1.150 nan 8.280 nan 0.000 0.415 27 G N 0.131 109.015 108.800 0.140 0.000 2.166 27 G HA2 -0.356 3.605 3.960 0.002 0.000 0.260 27 G HA3 -0.356 3.605 3.960 0.002 0.000 0.260 27 G C 0.427 175.406 174.900 0.132 0.000 0.986 27 G CA 0.805 45.983 45.100 0.131 0.000 0.683 27 G HN 0.622 nan 8.290 nan 0.000 0.527 28 R N -1.076 119.514 120.500 0.151 0.000 2.803 28 R HA 0.644 4.985 4.340 0.002 0.000 0.276 28 R C -0.563 175.723 176.300 -0.024 0.000 0.978 28 R CA -0.849 55.305 56.100 0.090 0.000 0.939 28 R CB 2.367 32.720 30.300 0.089 0.000 1.179 28 R HN 0.073 nan 8.270 nan 0.000 0.472 29 V N 2.732 122.491 119.914 -0.258 0.000 2.435 29 V HA 0.422 4.543 4.120 0.002 0.000 0.290 29 V C -1.149 174.499 176.094 -0.743 0.000 1.030 29 V CA -0.680 61.423 62.300 -0.329 0.000 0.881 29 V CB 1.116 32.800 31.823 -0.232 0.000 0.983 29 V HN 0.591 nan 8.190 nan 0.000 0.445 30 Y N 1.506 121.679 120.300 -0.212 0.000 2.406 30 Y HA 0.463 5.014 4.550 0.002 0.000 0.340 30 Y C -0.154 175.568 175.900 -0.296 0.000 0.975 30 Y CA -1.073 56.906 58.100 -0.202 0.000 1.056 30 Y CB 1.749 40.151 38.460 -0.098 0.000 1.210 30 Y HN 0.604 nan 8.280 nan 0.000 0.448 31 D N 3.720 124.006 120.400 -0.190 0.000 2.396 31 D HA 0.234 4.875 4.640 0.002 0.000 0.225 31 D C -0.143 176.217 176.300 0.099 0.000 1.121 31 D CA 0.001 53.939 54.000 -0.103 0.000 0.853 31 D CB 0.819 41.547 40.800 -0.120 0.000 1.043 31 D HN 0.663 nan 8.370 nan 0.000 0.500 32 L N 3.092 124.358 121.223 0.071 0.000 2.653 32 L HA 0.078 4.419 4.340 0.002 0.000 0.231 32 L C 1.979 178.873 176.870 0.041 0.000 1.153 32 L CA -0.131 54.676 54.840 -0.054 0.000 0.933 32 L CB -0.075 41.950 42.059 -0.056 0.000 1.175 32 L HN 0.315 nan 8.230 nan 0.000 0.473 33 T N 0.166 114.790 114.554 0.117 0.000 2.597 33 T HA -0.270 4.081 4.350 0.002 0.000 0.267 33 T C 1.958 176.715 174.700 0.095 0.000 1.053 33 T CA 1.732 63.898 62.100 0.110 0.000 1.165 33 T CB -0.177 68.771 68.868 0.134 0.000 0.863 33 T HN 0.382 nan 8.240 nan 0.000 0.427 34 R N -0.383 120.201 120.500 0.140 0.000 2.280 34 R HA 0.101 4.442 4.340 0.002 0.000 0.207 34 R C 1.987 178.382 176.300 0.158 0.000 1.043 34 R CA 0.523 56.719 56.100 0.161 0.000 1.006 34 R CB -0.272 30.168 30.300 0.233 0.000 0.885 34 R HN 0.353 nan 8.270 nan 0.000 0.467 35 F N 1.257 121.125 119.950 -0.136 0.000 2.416 35 F HA 0.048 4.576 4.527 0.001 0.000 0.296 35 F C 1.638 177.389 175.800 -0.082 0.000 1.099 35 F CA 0.525 58.386 58.000 -0.233 0.000 1.427 35 F CB -0.060 38.505 39.000 -0.724 0.000 1.079 35 F HN -0.144 nan 8.300 nan 0.000 0.536 36 L N 0.162 121.310 121.223 -0.125 0.000 2.040 36 L HA -0.406 3.935 4.340 0.002 0.000 0.228 36 L C 2.644 179.391 176.870 -0.205 0.000 1.092 36 L CA 2.302 57.054 54.840 -0.146 0.000 0.805 36 L CB -1.610 40.425 42.059 -0.040 0.000 0.905 36 L HN 0.352 nan 8.230 nan 0.000 0.443 37 S N -1.626 113.985 115.700 -0.148 0.000 2.481 37 S HA -0.077 4.395 4.470 0.002 0.000 0.231 37 S C 1.506 176.002 174.600 -0.174 0.000 0.996 37 S CA 0.681 58.808 58.200 -0.121 0.000 0.942 37 S CB -0.094 63.073 63.200 -0.056 0.000 0.768 37 S HN 0.399 nan 8.310 nan 0.000 0.520 38 E N 0.802 120.819 120.200 -0.305 0.000 2.474 38 E HA 0.108 4.459 4.350 0.002 0.000 0.195 38 E C 0.048 176.367 176.600 -0.468 0.000 1.039 38 E CA -0.039 56.189 56.400 -0.287 0.000 0.881 38 E CB -0.348 29.288 29.700 -0.108 0.000 0.970 38 E HN 0.764 nan 8.360 nan 0.000 0.486 39 H N 2.148 120.707 119.070 -0.853 0.000 3.017 39 H HA 0.052 4.609 4.556 0.002 0.000 0.276 39 H C -1.610 173.604 175.328 -0.189 0.000 1.062 39 H CA -1.648 54.006 56.048 -0.656 0.000 1.486 39 H CB 1.252 30.672 29.762 -0.569 0.000 1.507 39 H HN -0.192 nan 8.280 nan 0.000 0.508 40 P HA -0.120 nan 4.420 nan 0.000 0.217 40 P C 1.303 178.320 177.300 -0.471 0.000 1.148 40 P CA 1.475 64.384 63.100 -0.319 0.000 0.828 40 P CB 0.067 31.673 31.700 -0.157 0.000 0.783 41 G N -1.715 106.480 108.800 -1.008 0.000 3.026 41 G HA2 0.381 4.342 3.960 0.002 0.000 0.208 41 G HA3 0.381 4.342 3.960 0.002 0.000 0.208 41 G C 0.568 175.333 174.900 -0.224 0.000 1.169 41 G CA 0.329 45.093 45.100 -0.560 0.000 0.788 41 G HN 0.584 nan 8.290 nan 0.000 0.533 42 G N -0.639 108.034 108.800 -0.212 0.000 2.663 42 G HA2 -0.168 3.793 3.960 0.002 0.000 0.686 42 G HA3 -0.168 3.793 3.960 0.002 0.000 0.686 42 G C 0.200 175.193 174.900 0.154 0.000 1.246 42 G CA 0.134 45.235 45.100 0.001 0.000 0.795 42 G HN 0.173 nan 8.290 nan 0.000 0.627 43 E N -0.342 119.894 120.200 0.060 0.000 2.122 43 E HA -0.013 4.338 4.350 0.002 0.000 0.190 43 E C 2.155 178.788 176.600 0.055 0.000 0.977 43 E CA 1.024 57.451 56.400 0.046 0.000 0.820 43 E CB 0.030 29.732 29.700 0.004 0.000 0.770 43 E HN 0.681 nan 8.360 nan 0.000 0.462 44 E N 0.197 120.425 120.200 0.048 0.000 2.058 44 E HA -0.206 4.145 4.350 0.002 0.000 0.194 44 E C 2.271 178.905 176.600 0.056 0.000 0.997 44 E CA 1.839 58.264 56.400 0.042 0.000 0.801 44 E CB -0.099 29.619 29.700 0.030 0.000 0.746 44 E HN 0.281 nan 8.360 nan 0.000 0.450 45 V N -0.395 119.570 119.914 0.086 0.000 2.490 45 V HA -0.232 3.889 4.120 0.002 0.000 0.250 45 V C 2.172 178.311 176.094 0.074 0.000 1.061 45 V CA 1.415 63.770 62.300 0.092 0.000 1.064 45 V CB -0.793 31.115 31.823 0.141 0.000 0.670 45 V HN 0.178 nan 8.190 nan 0.000 0.461 46 L N 0.333 121.594 121.223 0.062 0.000 2.072 46 L HA -0.085 4.256 4.340 0.002 0.000 0.205 46 L C 3.032 179.920 176.870 0.030 0.000 1.079 46 L CA 2.149 57.001 54.840 0.021 0.000 0.752 46 L CB -0.843 41.208 42.059 -0.014 0.000 0.906 46 L HN 0.386 nan 8.230 nan 0.000 0.436 47 R N 1.770 122.289 120.500 0.032 0.000 2.094 47 R HA -0.241 4.100 4.340 0.002 0.000 0.239 47 R C 1.920 178.236 176.300 0.026 0.000 1.137 47 R CA 2.405 58.521 56.100 0.027 0.000 0.943 47 R CB -0.572 29.742 30.300 0.022 0.000 0.850 47 R HN 0.583 nan 8.270 nan 0.000 0.433 48 E N 0.434 120.652 120.200 0.030 0.000 2.209 48 E HA -0.221 4.130 4.350 0.002 0.000 0.196 48 E C 1.411 178.029 176.600 0.029 0.000 0.993 48 E CA 1.155 57.571 56.400 0.027 0.000 0.819 48 E CB -0.182 29.536 29.700 0.029 0.000 0.745 48 E HN 0.599 nan 8.360 nan 0.000 0.477 49 Q N 0.457 120.278 119.800 0.035 0.000 2.220 49 Q HA 0.313 4.654 4.340 0.002 0.000 0.205 49 Q C -0.166 175.858 176.000 0.041 0.000 0.865 49 Q CA -0.210 55.615 55.803 0.037 0.000 0.960 49 Q CB 1.075 29.837 28.738 0.041 0.000 1.097 49 Q HN 0.200 nan 8.270 nan 0.000 0.493 50 A N 0.356 123.200 122.820 0.039 0.000 2.520 50 A HA 0.394 4.715 4.320 0.002 0.000 0.245 50 A C 1.282 178.894 177.584 0.046 0.000 1.072 50 A CA 1.014 53.081 52.037 0.050 0.000 0.761 50 A CB -0.250 18.772 19.000 0.037 0.000 1.004 50 A HN 0.551 nan 8.150 nan 0.000 0.499 51 G N 0.505 109.350 108.800 0.074 0.000 2.175 51 G HA2 0.175 4.136 3.960 0.002 0.000 0.244 51 G HA3 0.175 4.136 3.960 0.002 0.000 0.244 51 G C 0.471 175.410 174.900 0.065 0.000 0.982 51 G CA 0.668 45.804 45.100 0.060 0.000 0.641 51 G HN 2.162 nan 8.290 nan 0.000 0.527 52 A N -0.694 122.165 122.820 0.064 0.000 2.392 52 A HA 0.718 5.039 4.320 0.002 0.000 0.283 52 A C -0.600 177.020 177.584 0.060 0.000 1.197 52 A CA 0.241 52.311 52.037 0.055 0.000 0.895 52 A CB 1.091 20.115 19.000 0.040 0.000 1.400 52 A HN 0.328 nan 8.150 nan 0.000 0.461 53 D N 0.302 120.731 120.400 0.047 0.000 2.347 53 D HA 0.487 5.128 4.640 0.002 0.000 0.235 53 D C 0.258 176.569 176.300 0.020 0.000 1.149 53 D CA 0.266 54.287 54.000 0.035 0.000 0.850 53 D CB 1.303 42.122 40.800 0.031 0.000 1.061 53 D HN 0.494 nan 8.370 nan 0.000 0.487 54 A N 3.302 126.127 122.820 0.008 0.000 2.545 54 A HA 0.143 4.465 4.320 0.002 0.000 0.277 54 A C 1.687 179.272 177.584 0.002 0.000 1.301 54 A CA -0.244 51.802 52.037 0.015 0.000 0.935 54 A CB -0.021 18.992 19.000 0.023 0.000 1.093 54 A HN 0.564 nan 8.150 nan 0.000 0.519 55 T N 0.464 114.980 114.554 -0.064 0.000 2.684 55 T HA -0.149 4.202 4.350 0.002 0.000 0.267 55 T C 1.784 176.472 174.700 -0.021 0.000 1.036 55 T CA 1.827 63.834 62.100 -0.155 0.000 1.148 55 T CB -0.097 68.575 68.868 -0.327 0.000 0.863 55 T HN 0.484 nan 8.240 nan 0.000 0.436 56 E N 1.116 121.320 120.200 0.005 0.000 2.077 56 E HA -0.033 4.318 4.350 0.002 0.000 0.193 56 E C 2.628 179.274 176.600 0.076 0.000 0.989 56 E CA 0.799 57.225 56.400 0.043 0.000 0.800 56 E CB -0.589 29.132 29.700 0.034 0.000 0.746 56 E HN 0.359 nan 8.360 nan 0.000 0.452 57 S N 0.669 116.421 115.700 0.087 0.000 2.356 57 S HA -0.130 4.342 4.470 0.002 0.000 0.223 57 S C 1.688 176.390 174.600 0.169 0.000 1.032 57 S CA 0.937 59.203 58.200 0.111 0.000 1.005 57 S CB -0.397 62.869 63.200 0.110 0.000 0.867 57 S HN 0.268 nan 8.310 nan 0.000 0.449 58 F N 2.658 122.632 119.950 0.040 0.000 2.095 58 F HA -0.145 4.383 4.527 0.001 0.000 0.298 58 F C 2.358 178.264 175.800 0.178 0.000 1.104 58 F CA 1.534 59.564 58.000 0.050 0.000 1.232 58 F CB -0.195 38.711 39.000 -0.157 0.000 0.987 58 F HN 0.091 nan 8.300 nan 0.000 0.475 59 E N 0.170 120.476 120.200 0.177 0.000 2.107 59 E HA -0.167 4.184 4.350 0.002 0.000 0.191 59 E C 1.888 178.515 176.600 0.046 0.000 0.982 59 E CA 1.258 57.726 56.400 0.113 0.000 0.809 59 E CB -0.591 29.211 29.700 0.171 0.000 0.756 59 E HN 0.483 nan 8.360 nan 0.000 0.459 60 D N 0.405 120.835 120.400 0.050 0.000 2.178 60 D HA -0.097 4.544 4.640 0.002 0.000 0.201 60 D C 1.949 178.241 176.300 -0.013 0.000 0.980 60 D CA 0.485 54.498 54.000 0.023 0.000 0.842 60 D CB -0.038 40.781 40.800 0.031 0.000 0.948 60 D HN 0.009 nan 8.370 nan 0.000 0.472 61 V N 0.095 119.991 119.914 -0.029 0.000 2.809 61 V HA -0.002 4.119 4.120 0.002 0.000 0.256 61 V C 1.450 177.427 176.094 -0.195 0.000 1.080 61 V CA 1.048 63.275 62.300 -0.123 0.000 1.102 61 V CB -0.772 30.944 31.823 -0.179 0.000 0.705 61 V HN 0.412 nan 8.190 nan 0.000 0.475 62 G N 0.347 109.062 108.800 -0.142 0.000 2.324 62 G HA2 -0.266 3.695 3.960 0.002 0.000 0.292 62 G HA3 -0.266 3.695 3.960 0.002 0.000 0.292 62 G C -0.174 174.606 174.900 -0.200 0.000 1.079 62 G CA 0.094 45.116 45.100 -0.130 0.000 1.026 62 G HN 0.625 nan 8.290 nan 0.000 0.506 63 H N 0.561 119.433 119.070 -0.330 0.000 2.852 63 H HA 0.438 4.995 4.556 0.002 0.000 0.362 63 H C 1.518 176.761 175.328 -0.141 0.000 1.122 63 H CA 1.012 56.875 56.048 -0.309 0.000 1.419 63 H CB 0.794 30.144 29.762 -0.687 0.000 1.401 63 H HN 0.607 nan 8.280 nan 0.000 0.609 64 S N 2.421 118.151 115.700 0.050 0.000 2.655 64 S HA 0.138 4.609 4.470 0.002 0.000 0.265 64 S C -1.634 173.018 174.600 0.086 0.000 1.240 64 S CA -1.130 57.099 58.200 0.049 0.000 0.986 64 S CB 1.165 64.389 63.200 0.042 0.000 0.985 64 S HN 0.423 nan 8.310 nan 0.000 0.562 65 P HA -0.011 nan 4.420 nan 0.000 0.218 65 P C 0.683 178.027 177.300 0.072 0.000 1.149 65 P CA 1.007 64.145 63.100 0.063 0.000 0.817 65 P CB -0.018 31.706 31.700 0.039 0.000 0.785 66 D N -0.705 119.739 120.400 0.074 0.000 2.149 66 D HA -0.069 4.572 4.640 0.002 0.000 0.201 66 D C 1.955 178.322 176.300 0.111 0.000 0.972 66 D CA 1.250 55.297 54.000 0.078 0.000 0.835 66 D CB -0.426 40.418 40.800 0.074 0.000 0.966 66 D HN 0.059 nan 8.370 nan 0.000 0.476 67 A N 1.364 124.277 122.820 0.156 0.000 1.933 67 A HA -0.176 4.145 4.320 0.002 0.000 0.218 67 A C 2.185 179.896 177.584 0.211 0.000 1.175 67 A CA 1.037 53.212 52.037 0.229 0.000 0.628 67 A CB -0.398 18.809 19.000 0.344 0.000 0.814 67 A HN 0.108 nan 8.150 nan 0.000 0.444 68 R N -0.868 119.760 120.500 0.213 0.000 2.096 68 R HA -0.147 4.194 4.340 0.002 0.000 0.235 68 R C 2.209 178.524 176.300 0.026 0.000 1.127 68 R CA 1.487 57.683 56.100 0.160 0.000 0.968 68 R CB -0.223 30.166 30.300 0.148 0.000 0.861 68 R HN 0.608 nan 8.270 nan 0.000 0.440 69 E N 1.019 121.240 120.200 0.035 0.000 2.110 69 E HA -0.145 4.206 4.350 0.002 0.000 0.193 69 E C 1.829 178.422 176.600 -0.012 0.000 0.988 69 E CA 1.198 57.601 56.400 0.004 0.000 0.804 69 E CB -0.091 29.620 29.700 0.018 0.000 0.745 69 E HN 0.163 nan 8.360 nan 0.000 0.458 70 M N -0.272 119.333 119.600 0.008 0.000 2.358 70 M HA -0.125 4.357 4.480 0.002 0.000 0.264 70 M C 1.725 177.999 176.300 -0.043 0.000 1.064 70 M CA 0.898 56.200 55.300 0.002 0.000 1.093 70 M CB -0.025 32.605 32.600 0.051 0.000 1.401 70 M HN 0.229 nan 8.290 nan 0.000 0.440 71 L N -0.136 121.016 121.223 -0.119 0.000 2.042 71 L HA -0.294 4.048 4.340 0.002 0.000 0.210 71 L C 2.236 179.131 176.870 0.041 0.000 1.076 71 L CA 1.520 56.230 54.840 -0.217 0.000 0.749 71 L CB -0.571 41.210 42.059 -0.463 0.000 0.893 71 L HN 0.285 nan 8.230 nan 0.000 0.432 72 K N 0.044 120.453 120.400 0.014 0.000 2.074 72 K HA -0.266 4.055 4.320 0.002 0.000 0.209 72 K C 1.982 178.590 176.600 0.012 0.000 1.048 72 K CA 1.920 58.237 56.287 0.049 0.000 0.926 72 K CB -0.253 32.229 32.500 -0.029 0.000 0.713 72 K HN 0.545 nan 8.250 nan 0.000 0.444 73 Q N -0.475 119.213 119.800 -0.188 0.000 2.436 73 Q HA -0.132 4.209 4.340 0.002 0.000 0.209 73 Q C 0.648 176.362 176.000 -0.477 0.000 0.965 73 Q CA 1.249 56.830 55.803 -0.371 0.000 0.910 73 Q CB -0.027 28.374 28.738 -0.560 0.000 0.980 73 Q HN 0.431 nan 8.270 nan 0.000 0.491 74 Y N -1.083 119.272 120.300 0.092 0.000 2.467 74 Y HA 0.181 4.732 4.550 0.002 0.000 0.250 74 Y C 0.162 176.130 175.900 0.113 0.000 1.155 74 Y CA -1.361 56.791 58.100 0.087 0.000 1.249 74 Y CB 0.078 38.568 38.460 0.049 0.000 1.146 74 Y HN 0.128 nan 8.280 nan 0.000 0.524 75 Y N 2.833 123.187 120.300 0.088 0.000 2.610 75 Y HA 0.129 4.680 4.550 0.002 0.000 0.332 75 Y C 1.077 176.802 175.900 -0.292 0.000 1.201 75 Y CA -0.432 57.505 58.100 -0.272 0.000 1.465 75 Y CB 0.527 38.881 38.460 -0.176 0.000 1.283 75 Y HN 0.241 nan 8.280 nan 0.000 0.563 76 I N 1.775 121.716 120.570 -1.047 0.000 4.670 76 I HA 0.695 4.866 4.170 0.002 0.000 0.339 76 I C 0.484 176.123 176.117 -0.797 0.000 1.310 76 I CA 0.300 61.117 61.300 -0.805 0.000 1.288 76 I CB 0.691 38.322 38.000 -0.615 0.000 1.427 76 I HN 0.742 nan 8.210 nan 0.000 0.494 77 G N 0.420 108.566 108.800 -1.091 0.000 2.313 77 G HA2 0.272 4.233 3.960 0.002 0.000 0.296 77 G HA3 0.272 4.233 3.960 0.002 0.000 0.296 77 G C -2.413 172.329 174.900 -0.263 0.000 1.356 77 G CA -0.569 44.177 45.100 -0.590 0.000 0.833 77 G HN -0.022 nan 8.290 nan 0.000 0.552 78 D N -0.716 119.600 120.400 -0.141 0.000 2.217 78 D HA 0.571 5.212 4.640 0.002 0.000 0.248 78 D C 0.530 176.923 176.300 0.155 0.000 1.008 78 D CA -0.255 53.753 54.000 0.014 0.000 0.914 78 D CB 2.060 42.799 40.800 -0.101 0.000 1.182 78 D HN 0.251 nan 8.370 nan 0.000 0.451 79 V N 2.095 122.128 119.914 0.199 0.000 2.811 79 V HA -0.025 4.096 4.120 0.002 0.000 0.302 79 V C 0.795 177.080 176.094 0.318 0.000 1.063 79 V CA -0.138 62.309 62.300 0.246 0.000 1.088 79 V CB 0.749 32.680 31.823 0.181 0.000 0.982 79 V HN 0.523 nan 8.190 nan 0.000 0.485 80 H N 6.669 125.852 119.070 0.189 0.000 2.964 80 H HA 0.057 4.614 4.556 0.002 0.000 0.328 80 H C -1.704 173.593 175.328 -0.052 0.000 1.030 80 H CA -1.320 54.731 56.048 0.004 0.000 1.445 80 H CB 1.636 31.379 29.762 -0.031 0.000 1.449 80 H HN 0.389 nan 8.280 nan 0.000 0.581 81 P HA -0.155 nan 4.420 nan 0.000 0.217 81 P C 0.920 178.264 177.300 0.074 0.000 1.148 81 P CA 1.638 64.666 63.100 -0.119 0.000 0.828 81 P CB 0.230 31.753 31.700 -0.296 0.000 0.783 82 N N -0.856 118.034 118.700 0.317 0.000 2.223 82 N HA -0.128 4.613 4.740 0.002 0.000 0.185 82 N C 0.784 176.357 175.510 0.105 0.000 1.016 82 N CA 0.803 53.963 53.050 0.182 0.000 0.863 82 N CB -0.363 38.175 38.487 0.086 0.000 0.983 82 N HN 0.176 nan 8.380 nan 0.000 0.429 83 D N 0.630 121.112 120.400 0.137 0.000 2.340 83 D HA 0.108 4.749 4.640 0.002 0.000 0.220 83 D C 0.405 176.758 176.300 0.088 0.000 1.039 83 D CA 0.171 54.228 54.000 0.095 0.000 0.866 83 D CB 0.319 41.185 40.800 0.109 0.000 0.913 83 D HN 0.214 nan 8.370 nan 0.000 0.523 84 L N 1.507 122.782 121.223 0.087 0.000 2.436 84 L HA 0.166 4.507 4.340 0.002 0.000 0.265 84 L C 1.120 178.025 176.870 0.058 0.000 1.168 84 L CA -0.263 54.622 54.840 0.075 0.000 0.815 84 L CB 0.776 42.878 42.059 0.072 0.000 1.109 84 L HN -0.143 nan 8.230 nan 0.000 0.462 85 K N 1.458 121.892 120.400 0.056 0.000 2.210 85 K HA 0.671 4.993 4.320 0.002 0.000 0.236 85 K C -2.194 174.432 176.600 0.043 0.000 1.016 85 K CA -1.635 54.679 56.287 0.046 0.000 0.913 85 K CB -0.409 32.118 32.500 0.045 0.000 1.141 85 K HN 0.263 nan 8.250 nan 0.000 0.462 86 P HA 0.000 nan 4.420 nan 0.000 0.216 86 P CA 0.000 63.120 63.100 0.033 0.000 0.800 86 P CB 0.000 31.717 31.700 0.029 0.000 0.726