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 1lgq_1_A DATA FIRST_RESID 13 DATA SEQUENCE MQPWGRLLRL GAEEGEPHVL LRKREWTIGR RRGCDLSFPS NKLVSGDHCR DATA SEQUENCE IVVDEKSGQV TLEDTSTSGT VINKLKVVKK QTCPLQTGDV IYLVYRKNEP DATA SEQUENCE EHNVAYLYES LS 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.360 176.300 0.100 0.000 1.140 13 M CA 0.000 55.354 55.300 0.091 0.000 0.988 13 M CB 0.000 32.669 32.600 0.115 0.000 1.302 14 Q N 5.064 124.914 119.800 0.083 0.000 2.380 14 Q HA 0.079 4.419 4.340 -0.000 0.000 0.338 14 Q C -2.102 173.950 176.000 0.088 0.000 1.193 14 Q CA -0.043 55.801 55.803 0.069 0.000 1.023 14 Q CB 0.448 29.223 28.738 0.062 0.000 1.252 14 Q HN 0.335 nan 8.270 nan 0.000 0.422 15 P HA -0.046 nan 4.420 nan 0.000 0.282 15 P C -0.339 176.942 177.300 -0.033 0.000 1.274 15 P CA 0.105 63.148 63.100 -0.095 0.000 0.770 15 P CB 0.177 31.786 31.700 -0.152 0.000 0.867 16 W N 3.134 124.405 121.300 -0.049 0.000 3.114 16 W HA 0.433 5.092 4.660 -0.001 0.000 0.279 16 W C -0.213 176.267 176.519 -0.064 0.000 1.277 16 W CA 0.048 57.366 57.345 -0.044 0.000 1.630 16 W CB -0.119 29.325 29.460 -0.026 0.000 1.087 16 W HN 0.365 nan 8.180 nan 0.000 0.637 17 G N 1.605 110.103 108.800 -0.504 0.000 2.600 17 G HA2 0.605 4.565 3.960 -0.000 0.000 0.293 17 G HA3 0.605 4.565 3.960 -0.000 0.000 0.293 17 G C -1.587 172.981 174.900 -0.553 0.000 1.408 17 G CA -1.251 43.581 45.100 -0.447 0.000 0.782 17 G HN 0.177 nan 8.290 nan 0.000 0.482 18 R N -1.181 119.082 120.500 -0.394 0.000 2.710 18 R HA 0.776 5.115 4.340 -0.000 0.000 0.270 18 R C -1.854 174.316 176.300 -0.217 0.000 1.021 18 R CA -0.986 54.911 56.100 -0.338 0.000 0.889 18 R CB 1.371 31.516 30.300 -0.259 0.000 1.243 18 R HN 0.459 nan 8.270 nan 0.000 0.464 19 L N 1.757 122.879 121.223 -0.169 0.000 2.370 19 L HA 0.630 4.970 4.340 -0.000 0.000 0.266 19 L C -1.323 175.552 176.870 0.009 0.000 1.002 19 L CA -1.396 53.397 54.840 -0.080 0.000 0.818 19 L CB 2.204 44.189 42.059 -0.122 0.000 1.325 19 L HN 0.546 nan 8.230 nan 0.000 0.418 20 L N 2.655 123.886 121.223 0.014 0.000 2.406 20 L HA 0.527 4.867 4.340 -0.000 0.000 0.272 20 L C -0.404 176.447 176.870 -0.032 0.000 0.980 20 L CA -0.458 54.352 54.840 -0.050 0.000 0.831 20 L CB 1.595 43.596 42.059 -0.097 0.000 1.253 20 L HN 0.493 nan 8.230 nan 0.000 0.406 21 R N 4.390 124.873 120.500 -0.028 0.000 2.449 21 R HA 0.434 4.774 4.340 -0.000 0.000 0.296 21 R C -1.281 175.007 176.300 -0.020 0.000 1.047 21 R CA 0.266 56.369 56.100 0.005 0.000 1.018 21 R CB -0.093 30.226 30.300 0.032 0.000 0.962 21 R HN 0.736 nan 8.270 nan 0.000 0.428 22 L N 3.486 124.703 121.223 -0.010 0.000 2.399 22 L HA 0.432 4.772 4.340 -0.000 0.000 0.265 22 L C 1.256 178.120 176.870 -0.010 0.000 1.089 22 L CA -0.244 54.587 54.840 -0.014 0.000 0.802 22 L CB 1.338 43.392 42.059 -0.007 0.000 1.180 22 L HN 0.957 nan 8.230 nan 0.000 0.454 23 G N 1.093 109.886 108.800 -0.011 0.000 2.160 23 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.251 23 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.251 23 G C 0.058 174.953 174.900 -0.007 0.000 1.008 23 G CA 0.221 45.316 45.100 -0.008 0.000 0.724 23 G HN 0.952 nan 8.290 nan 0.000 0.514 24 A N -0.773 122.039 122.820 -0.012 0.000 2.288 24 A HA 0.816 5.136 4.320 -0.000 0.000 0.328 24 A C 0.511 178.085 177.584 -0.016 0.000 1.123 24 A CA -0.506 51.524 52.037 -0.011 0.000 0.861 24 A CB 0.847 19.840 19.000 -0.012 0.000 1.272 24 A HN 0.238 nan 8.150 nan 0.000 0.490 25 E N 1.084 121.276 120.200 -0.013 0.000 2.438 25 E HA 0.028 4.378 4.350 -0.000 0.000 0.261 25 E C -0.108 176.479 176.600 -0.022 0.000 1.103 25 E CA 0.336 56.727 56.400 -0.014 0.000 0.959 25 E CB 0.279 29.972 29.700 -0.011 0.000 0.958 25 E HN 0.610 nan 8.360 nan 0.000 0.447 26 E N -0.447 119.742 120.200 -0.019 0.000 2.415 26 E HA 0.237 4.587 4.350 -0.000 0.000 0.262 26 E C 0.734 177.319 176.600 -0.026 0.000 1.038 26 E CA 0.599 56.986 56.400 -0.023 0.000 0.921 26 E CB 0.288 29.979 29.700 -0.016 0.000 0.950 26 E HN 0.733 nan 8.360 nan 0.000 0.438 27 G N 1.944 110.724 108.800 -0.033 0.000 2.141 27 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.231 27 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.231 27 G C 0.052 174.922 174.900 -0.050 0.000 0.984 27 G CA 0.174 45.254 45.100 -0.033 0.000 0.660 27 G HN 0.517 nan 8.290 nan 0.000 0.525 28 E N 1.845 122.002 120.200 -0.072 0.000 2.366 28 E HA 0.479 4.829 4.350 -0.000 0.000 0.266 28 E C -1.748 174.765 176.600 -0.145 0.000 1.015 28 E CA -1.222 55.123 56.400 -0.093 0.000 0.906 28 E CB 0.472 30.112 29.700 -0.100 0.000 0.979 28 E HN 0.310 nan 8.360 nan 0.000 0.443 29 P HA 0.153 nan 4.420 nan 0.000 0.279 29 P C -0.843 176.379 177.300 -0.131 0.000 1.239 29 P CA -0.165 62.882 63.100 -0.089 0.000 0.789 29 P CB 0.577 32.259 31.700 -0.031 0.000 0.933 30 H N 0.229 119.269 119.070 -0.050 0.000 2.629 30 H HA 0.177 4.733 4.556 -0.001 0.000 0.357 30 H C -0.177 175.093 175.328 -0.098 0.000 1.121 30 H CA -0.052 55.950 56.048 -0.077 0.000 1.406 30 H CB 0.861 30.568 29.762 -0.091 0.000 1.456 30 H HN 0.107 nan 8.280 nan 0.000 0.579 31 V N 5.474 125.378 119.914 -0.017 0.000 2.364 31 V HA 0.121 4.241 4.120 -0.000 0.000 0.272 31 V C 0.402 176.326 176.094 -0.284 0.000 1.036 31 V CA -0.503 61.727 62.300 -0.117 0.000 0.880 31 V CB 0.833 32.587 31.823 -0.115 0.000 0.991 31 V HN 0.408 nan 8.190 nan 0.000 0.460 32 L N 6.204 127.258 121.223 -0.281 0.000 2.290 32 L HA 0.450 4.790 4.340 -0.000 0.000 0.284 32 L C -0.192 176.301 176.870 -0.628 0.000 1.078 32 L CA -0.296 54.316 54.840 -0.380 0.000 0.815 32 L CB 0.802 42.733 42.059 -0.215 0.000 1.162 32 L HN 0.435 nan 8.230 nan 0.000 0.435 33 L N 4.957 125.670 121.223 -0.850 0.000 2.282 33 L HA 0.340 4.680 4.340 -0.000 0.000 0.287 33 L C 0.811 177.268 176.870 -0.688 0.000 1.075 33 L CA -0.104 54.104 54.840 -1.053 0.000 0.839 33 L CB 0.297 41.384 42.059 -1.620 0.000 1.219 33 L HN 0.659 nan 8.230 nan 0.000 0.434 34 R N 1.717 122.121 120.500 -0.160 0.000 2.468 34 R HA 0.220 4.560 4.340 -0.000 0.000 0.280 34 R C -0.399 176.071 176.300 0.283 0.000 0.963 34 R CA -0.123 56.019 56.100 0.069 0.000 1.083 34 R CB 0.406 30.755 30.300 0.081 0.000 1.200 34 R HN 0.458 nan 8.270 nan 0.000 0.541 35 K N -0.319 120.354 120.400 0.455 0.000 2.426 35 K HA 0.359 4.679 4.320 -0.000 0.000 0.251 35 K C 0.323 177.291 176.600 0.614 0.000 0.941 35 K CA -0.970 55.590 56.287 0.455 0.000 0.808 35 K CB 1.734 34.456 32.500 0.369 0.000 1.265 35 K HN -0.282 nan 8.250 nan 0.000 0.432 36 R N 1.251 121.938 120.500 0.312 0.000 2.127 36 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 36 R C 0.066 176.485 176.300 0.198 0.000 1.134 36 R CA 1.379 57.541 56.100 0.104 0.000 0.975 36 R CB -0.417 29.880 30.300 -0.004 0.000 0.865 36 R HN 0.775 nan 8.270 nan 0.000 0.447 37 E N -0.479 119.883 120.200 0.270 0.000 2.210 37 E HA 0.214 4.563 4.350 -0.000 0.000 0.266 37 E C -1.007 175.823 176.600 0.383 0.000 0.883 37 E CA -0.710 55.855 56.400 0.275 0.000 0.761 37 E CB 1.698 31.485 29.700 0.145 0.000 1.156 37 E HN 0.066 nan 8.360 nan 0.000 0.412 38 W N 5.108 126.519 121.300 0.186 0.000 2.543 38 W HA 0.203 4.864 4.660 0.002 0.000 0.318 38 W C -1.004 175.583 176.519 0.114 0.000 1.002 38 W CA -0.536 56.894 57.345 0.141 0.000 1.302 38 W CB 1.847 31.395 29.460 0.145 0.000 1.299 38 W HN 0.713 nan 8.180 nan 0.000 0.424 39 T N 3.166 117.630 114.554 -0.151 0.000 2.909 39 T HA 0.682 5.031 4.350 -0.000 0.000 0.289 39 T C -0.284 174.359 174.700 -0.094 0.000 1.005 39 T CA -0.339 61.721 62.100 -0.067 0.000 1.084 39 T CB 2.065 70.887 68.868 -0.078 0.000 0.975 39 T HN 0.327 nan 8.240 nan 0.000 0.509 40 I N 1.456 122.079 120.570 0.088 0.000 2.499 40 I HA 0.712 4.882 4.170 -0.000 0.000 0.288 40 I C 0.505 176.744 176.117 0.203 0.000 1.048 40 I CA -0.701 60.705 61.300 0.176 0.000 1.062 40 I CB 2.032 40.202 38.000 0.284 0.000 1.238 40 I HN 1.070 nan 8.210 nan 0.000 0.426 41 G N 4.074 113.010 108.800 0.227 0.000 2.430 41 G HA2 0.239 4.198 3.960 -0.000 0.000 0.300 41 G HA3 0.239 4.198 3.960 -0.000 0.000 0.300 41 G C -0.300 174.747 174.900 0.245 0.000 1.330 41 G CA -0.670 44.568 45.100 0.229 0.000 0.813 41 G HN 0.580 nan 8.290 nan 0.000 0.487 42 R N -0.496 120.117 120.500 0.188 0.000 2.093 42 R HA 0.088 4.428 4.340 -0.000 0.000 0.224 42 R C 0.756 177.111 176.300 0.092 0.000 1.101 42 R CA 0.262 56.459 56.100 0.162 0.000 0.979 42 R CB -0.103 30.270 30.300 0.122 0.000 0.877 42 R HN 0.320 nan 8.270 nan 0.000 0.441 43 R N 1.384 121.922 120.500 0.063 0.000 2.583 43 R HA -0.088 4.251 4.340 -0.000 0.000 0.274 43 R C 0.875 177.174 176.300 -0.001 0.000 0.998 43 R CA 0.341 56.456 56.100 0.025 0.000 1.081 43 R CB 0.186 30.495 30.300 0.015 0.000 0.940 43 R HN 0.193 nan 8.270 nan 0.000 0.413 44 R N 1.934 122.426 120.500 -0.014 0.000 2.241 44 R HA -0.079 4.261 4.340 -0.000 0.000 0.224 44 R C 1.886 178.152 176.300 -0.056 0.000 1.101 44 R CA 1.699 57.777 56.100 -0.037 0.000 0.995 44 R CB -0.342 29.940 30.300 -0.030 0.000 0.870 44 R HN 0.846 nan 8.270 nan 0.000 0.463 45 G N -0.605 108.165 108.800 -0.049 0.000 2.448 45 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 45 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 45 G C 0.373 175.212 174.900 -0.103 0.000 1.135 45 G CA 0.295 45.356 45.100 -0.065 0.000 0.784 45 G HN 0.309 nan 8.290 nan 0.000 0.543 46 C N 1.477 120.716 119.300 -0.101 0.000 2.702 46 C HA 0.077 4.537 4.460 -0.000 0.000 0.411 46 C C 1.701 176.523 174.990 -0.280 0.000 1.286 46 C CA -0.553 58.371 59.018 -0.156 0.000 1.979 46 C CB 0.606 28.298 27.740 -0.081 0.000 2.728 46 C HN 0.478 nan 8.230 nan 0.000 0.652 47 D N 0.045 120.141 120.400 -0.506 0.000 2.178 47 D HA -0.069 4.570 4.640 -0.000 0.000 0.201 47 D C 0.294 176.219 176.300 -0.625 0.000 0.980 47 D CA 1.375 54.854 54.000 -0.869 0.000 0.842 47 D CB 0.050 39.686 40.800 -1.939 0.000 0.948 47 D HN 0.388 nan 8.370 nan 0.000 0.472 48 L N 0.436 121.436 121.223 -0.371 0.000 2.388 48 L HA 0.302 4.642 4.340 -0.000 0.000 0.267 48 L C -0.708 176.069 176.870 -0.155 0.000 0.995 48 L CA -0.396 54.405 54.840 -0.065 0.000 0.864 48 L CB 1.738 44.004 42.059 0.346 0.000 1.216 48 L HN -0.341 nan 8.230 nan 0.000 0.430 49 S N 3.887 119.396 115.700 -0.319 0.000 2.565 49 S HA 0.719 5.189 4.470 -0.000 0.000 0.290 49 S C -0.704 173.547 174.600 -0.581 0.000 1.150 49 S CA -0.309 57.729 58.200 -0.271 0.000 1.058 49 S CB 0.606 63.710 63.200 -0.161 0.000 1.032 49 S HN 0.414 nan 8.310 nan 0.000 0.510 50 F N 4.190 124.142 119.950 0.003 0.000 2.564 50 F HA 0.362 4.889 4.527 -0.001 0.000 0.329 50 F C -1.525 174.278 175.800 0.004 0.000 1.458 50 F CA -1.445 56.557 58.000 0.003 0.000 1.117 50 F CB 1.423 40.422 39.000 -0.002 0.000 1.383 50 F HN 0.441 nan 8.300 nan 0.000 0.571 51 P HA -0.178 nan 4.420 nan 0.000 0.218 51 P C 1.240 178.581 177.300 0.067 0.000 1.146 51 P CA 1.379 64.515 63.100 0.059 0.000 0.813 51 P CB 0.466 32.174 31.700 0.014 0.000 0.778 52 S N -1.546 114.203 115.700 0.083 0.000 2.503 52 S HA 0.044 4.514 4.470 -0.000 0.000 0.215 52 S C 0.990 175.634 174.600 0.074 0.000 1.003 52 S CA -0.315 57.926 58.200 0.067 0.000 0.910 52 S CB -0.476 62.758 63.200 0.056 0.000 0.790 52 S HN 0.153 nan 8.310 nan 0.000 0.514 53 N N 2.325 121.090 118.700 0.109 0.000 2.408 53 N HA 0.101 4.840 4.740 -0.000 0.000 0.257 53 N C 0.586 176.129 175.510 0.055 0.000 1.064 53 N CA 0.114 53.206 53.050 0.071 0.000 0.952 53 N CB 0.930 39.450 38.487 0.054 0.000 1.093 53 N HN 0.180 nan 8.380 nan 0.000 0.490 54 K N 3.672 124.093 120.400 0.036 0.000 2.432 54 K HA 0.094 4.414 4.320 -0.000 0.000 0.196 54 K C 1.027 177.646 176.600 0.030 0.000 1.038 54 K CA 0.466 56.773 56.287 0.033 0.000 0.986 54 K CB 0.266 32.781 32.500 0.025 0.000 0.782 54 K HN 0.565 nan 8.250 nan 0.000 0.485 55 L N 1.287 122.520 121.223 0.016 0.000 2.591 55 L HA 0.115 4.455 4.340 -0.000 0.000 0.228 55 L C -0.217 176.677 176.870 0.039 0.000 1.133 55 L CA -0.247 54.603 54.840 0.016 0.000 0.880 55 L CB 0.801 42.853 42.059 -0.011 0.000 1.033 55 L HN -0.132 nan 8.230 nan 0.000 0.450 56 V N -0.633 119.309 119.914 0.047 0.000 2.398 56 V HA 0.248 4.367 4.120 -0.000 0.000 0.286 56 V C 0.507 176.716 176.094 0.193 0.000 1.026 56 V CA -0.566 61.805 62.300 0.119 0.000 0.868 56 V CB 1.568 33.382 31.823 -0.016 0.000 0.982 56 V HN 0.107 nan 8.190 nan 0.000 0.443 57 S N 3.409 119.283 115.700 0.291 0.000 2.580 57 S HA 0.198 4.668 4.470 -0.000 0.000 0.266 57 S C 1.599 176.266 174.600 0.112 0.000 1.354 57 S CA 0.177 58.445 58.200 0.112 0.000 1.008 57 S CB 1.140 64.323 63.200 -0.029 0.000 0.898 57 S HN 1.038 nan 8.310 nan 0.000 0.555 58 G N 0.604 109.441 108.800 0.062 0.000 2.529 58 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 58 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 58 G C 0.211 175.151 174.900 0.066 0.000 1.177 58 G CA 0.971 46.104 45.100 0.056 0.000 0.773 58 G HN 0.676 nan 8.290 nan 0.000 0.573 59 D N -1.777 118.654 120.400 0.053 0.000 2.469 59 D HA 0.252 4.891 4.640 -0.000 0.000 0.251 59 D C 0.353 176.693 176.300 0.066 0.000 1.173 59 D CA -0.596 53.441 54.000 0.062 0.000 0.882 59 D CB 0.915 41.733 40.800 0.029 0.000 1.129 59 D HN 0.110 nan 8.370 nan 0.000 0.549 60 H N 2.408 121.507 119.070 0.048 0.000 2.306 60 H HA 0.082 4.638 4.556 -0.000 0.000 0.307 60 H C 0.608 175.965 175.328 0.047 0.000 1.061 60 H CA 1.156 57.230 56.048 0.042 0.000 1.359 60 H CB 0.742 30.529 29.762 0.042 0.000 1.407 60 H HN 0.620 nan 8.280 nan 0.000 0.517 61 C N -0.732 118.706 119.300 0.230 0.000 3.320 61 C HA 0.717 5.177 4.460 -0.000 0.000 0.335 61 C C -0.695 174.395 174.990 0.166 0.000 1.430 61 C CA -1.192 57.931 59.018 0.174 0.000 1.271 61 C CB 2.388 30.262 27.740 0.223 0.000 1.609 61 C HN 0.530 nan 8.230 nan 0.000 0.457 62 R N 0.729 121.320 120.500 0.152 0.000 2.574 62 R HA 0.785 5.125 4.340 -0.000 0.000 0.288 62 R C -1.679 174.740 176.300 0.199 0.000 1.004 62 R CA -0.618 55.584 56.100 0.169 0.000 0.895 62 R CB 1.209 31.579 30.300 0.117 0.000 1.191 62 R HN 0.866 nan 8.270 nan 0.000 0.444 63 I N 5.040 125.782 120.570 0.286 0.000 2.359 63 I HA 0.400 4.570 4.170 -0.000 0.000 0.294 63 I C -0.562 175.752 176.117 0.328 0.000 0.987 63 I CA -0.938 60.547 61.300 0.309 0.000 1.225 63 I CB 1.827 40.046 38.000 0.364 0.000 1.366 63 I HN 0.295 nan 8.210 nan 0.000 0.466 64 V N 6.426 126.463 119.914 0.205 0.000 2.841 64 V HA 0.391 4.511 4.120 -0.000 0.000 0.310 64 V C -0.611 175.393 176.094 -0.151 0.000 1.090 64 V CA -0.844 61.497 62.300 0.069 0.000 0.930 64 V CB 2.544 34.389 31.823 0.037 0.000 1.014 64 V HN 0.452 nan 8.190 nan 0.000 0.425 65 V N 2.403 122.055 119.914 -0.436 0.000 2.378 65 V HA 0.495 4.615 4.120 -0.000 0.000 0.288 65 V C -0.498 175.370 176.094 -0.376 0.000 1.016 65 V CA -0.335 61.594 62.300 -0.619 0.000 0.840 65 V CB 1.513 32.490 31.823 -1.410 0.000 0.994 65 V HN 1.011 nan 8.190 nan 0.000 0.431 66 D N 4.671 124.932 120.400 -0.232 0.000 2.434 66 D HA 0.008 4.648 4.640 -0.000 0.000 0.252 66 D C 1.434 177.643 176.300 -0.152 0.000 1.185 66 D CA 0.760 54.669 54.000 -0.150 0.000 0.886 66 D CB 1.392 42.134 40.800 -0.098 0.000 1.148 66 D HN 0.846 nan 8.370 nan 0.000 0.483 67 E N 3.089 123.215 120.200 -0.123 0.000 2.118 67 E HA -0.268 4.081 4.350 -0.000 0.000 0.195 67 E C 1.149 177.705 176.600 -0.073 0.000 0.992 67 E CA 0.820 57.160 56.400 -0.099 0.000 0.804 67 E CB 0.108 29.767 29.700 -0.068 0.000 0.741 67 E HN 0.167 nan 8.360 nan 0.000 0.458 68 K N 1.155 121.518 120.400 -0.062 0.000 1.991 68 K HA -0.038 4.281 4.320 -0.000 0.000 0.208 68 K C 2.505 179.077 176.600 -0.047 0.000 1.038 68 K CA 1.819 58.079 56.287 -0.046 0.000 0.943 68 K CB -0.422 32.056 32.500 -0.036 0.000 0.736 68 K HN 0.237 nan 8.250 nan 0.000 0.440 69 S N -1.471 114.199 115.700 -0.050 0.000 2.436 69 S HA 0.084 4.554 4.470 -0.000 0.000 0.228 69 S C 1.601 176.168 174.600 -0.055 0.000 1.014 69 S CA 1.018 59.191 58.200 -0.045 0.000 0.950 69 S CB -0.061 63.116 63.200 -0.039 0.000 0.784 69 S HN 0.522 nan 8.310 nan 0.000 0.504 70 G N 0.536 109.286 108.800 -0.083 0.000 2.199 70 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.254 70 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.254 70 G C -0.063 174.776 174.900 -0.102 0.000 0.982 70 G CA 0.163 45.203 45.100 -0.100 0.000 0.632 70 G HN 0.622 nan 8.290 nan 0.000 0.529 71 Q N -0.023 119.728 119.800 -0.081 0.000 2.392 71 Q HA 0.475 4.815 4.340 -0.000 0.000 0.262 71 Q C 0.065 176.012 176.000 -0.088 0.000 1.003 71 Q CA 0.099 55.866 55.803 -0.060 0.000 0.888 71 Q CB 1.770 30.485 28.738 -0.039 0.000 1.260 71 Q HN 0.227 nan 8.270 nan 0.000 0.435 72 V N 2.038 121.927 119.914 -0.042 0.000 2.435 72 V HA 0.417 4.537 4.120 -0.000 0.000 0.290 72 V C -0.090 176.018 176.094 0.022 0.000 1.030 72 V CA -0.452 61.835 62.300 -0.022 0.000 0.881 72 V CB 1.866 33.738 31.823 0.083 0.000 0.983 72 V HN 0.789 nan 8.190 nan 0.000 0.445 73 T N 5.232 119.805 114.554 0.032 0.000 2.906 73 T HA 0.653 5.002 4.350 -0.000 0.000 0.295 73 T C -0.995 173.758 174.700 0.089 0.000 1.061 73 T CA -0.436 61.694 62.100 0.049 0.000 1.000 73 T CB 1.917 70.801 68.868 0.026 0.000 1.103 73 T HN 0.539 nan 8.240 nan 0.000 0.486 74 L N 2.182 123.456 121.223 0.085 0.000 2.343 74 L HA 0.582 4.922 4.340 -0.000 0.000 0.278 74 L C -0.464 176.456 176.870 0.084 0.000 0.996 74 L CA -0.470 54.433 54.840 0.105 0.000 0.831 74 L CB 1.235 43.358 42.059 0.106 0.000 1.232 74 L HN 0.638 nan 8.230 nan 0.000 0.413 75 E N 3.515 123.768 120.200 0.088 0.000 2.133 75 E HA 0.176 4.526 4.350 -0.000 0.000 0.274 75 E C -1.363 175.277 176.600 0.068 0.000 0.930 75 E CA -0.696 55.743 56.400 0.065 0.000 0.770 75 E CB 1.423 31.156 29.700 0.056 0.000 1.104 75 E HN 0.662 nan 8.360 nan 0.000 0.403 76 D N 2.441 122.870 120.400 0.048 0.000 2.256 76 D HA 0.121 4.761 4.640 -0.000 0.000 0.250 76 D C 0.151 176.446 176.300 -0.007 0.000 1.093 76 D CA -0.181 53.837 54.000 0.030 0.000 0.882 76 D CB 1.138 41.949 40.800 0.019 0.000 1.185 76 D HN 0.415 nan 8.370 nan 0.000 0.437 77 T N -0.491 114.040 114.554 -0.039 0.000 3.332 77 T HA 0.227 4.577 4.350 -0.000 0.000 0.304 77 T C 0.455 175.084 174.700 -0.118 0.000 0.971 77 T CA -0.263 61.806 62.100 -0.052 0.000 0.954 77 T CB -0.531 68.327 68.868 -0.016 0.000 1.175 77 T HN 0.290 nan 8.240 nan 0.000 0.519 78 S N 1.108 116.663 115.700 -0.243 0.000 2.655 78 S HA 0.372 4.842 4.470 -0.000 0.000 0.265 78 S C 1.600 176.078 174.600 -0.204 0.000 1.240 78 S CA 0.256 58.227 58.200 -0.382 0.000 0.986 78 S CB 1.063 63.660 63.200 -1.006 0.000 0.985 78 S HN 0.444 nan 8.310 nan 0.000 0.562 79 T N -2.312 112.147 114.554 -0.159 0.000 3.043 79 T HA 0.057 4.407 4.350 -0.000 0.000 0.263 79 T C 1.356 176.019 174.700 -0.061 0.000 1.094 79 T CA 0.776 62.829 62.100 -0.079 0.000 1.127 79 T CB -0.640 68.202 68.868 -0.044 0.000 0.905 79 T HN 0.836 nan 8.240 nan 0.000 0.490 80 S N -0.330 115.328 115.700 -0.071 0.000 2.666 80 S HA 0.610 5.080 4.470 -0.000 0.000 0.239 80 S C 0.999 175.589 174.600 -0.016 0.000 1.031 80 S CA -0.058 58.126 58.200 -0.026 0.000 1.015 80 S CB 0.188 63.392 63.200 0.006 0.000 0.981 80 S HN 1.313 nan 8.310 nan 0.000 0.547 81 G N 0.382 109.147 108.800 -0.058 0.000 2.661 81 G HA2 0.113 4.073 3.960 -0.000 0.000 0.685 81 G HA3 0.113 4.073 3.960 -0.000 0.000 0.685 81 G C -0.787 174.175 174.900 0.104 0.000 1.298 81 G CA -0.524 44.572 45.100 -0.006 0.000 0.855 81 G HN 0.560 nan 8.290 nan 0.000 0.560 82 T N -0.146 114.479 114.554 0.118 0.000 2.886 82 T HA 0.623 4.973 4.350 -0.000 0.000 0.292 82 T C -0.069 174.684 174.700 0.088 0.000 1.012 82 T CA -0.442 61.762 62.100 0.175 0.000 0.982 82 T CB 2.066 71.050 68.868 0.193 0.000 1.018 82 T HN 1.002 nan 8.240 nan 0.000 0.451 83 V N 4.205 124.157 119.914 0.063 0.000 2.472 83 V HA 0.571 4.690 4.120 -0.000 0.000 0.290 83 V C -0.310 175.803 176.094 0.033 0.000 1.037 83 V CA -0.717 61.607 62.300 0.040 0.000 0.908 83 V CB 1.408 33.246 31.823 0.026 0.000 0.985 83 V HN 0.763 nan 8.190 nan 0.000 0.454 84 I N 3.735 124.324 120.570 0.032 0.000 2.466 84 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 84 I C -0.395 175.737 176.117 0.024 0.000 1.026 84 I CA -0.560 60.758 61.300 0.029 0.000 1.078 84 I CB 1.983 40.003 38.000 0.034 0.000 1.249 84 I HN 0.586 nan 8.210 nan 0.000 0.429 85 N N 5.214 123.926 118.700 0.021 0.000 2.472 85 N HA 0.323 5.063 4.740 -0.000 0.000 0.277 85 N C -0.902 174.616 175.510 0.013 0.000 1.081 85 N CA -0.097 52.964 53.050 0.019 0.000 0.973 85 N CB 0.901 39.399 38.487 0.019 0.000 1.105 85 N HN 0.404 nan 8.380 nan 0.000 0.470 86 K N 2.406 122.812 120.400 0.010 0.000 2.318 86 K HA 0.495 4.814 4.320 -0.000 0.000 0.249 86 K C -1.314 175.270 176.600 -0.027 0.000 0.942 86 K CA -0.609 55.675 56.287 -0.004 0.000 0.808 86 K CB 1.094 33.595 32.500 0.002 0.000 1.189 86 K HN 0.400 nan 8.250 nan 0.000 0.428 87 L N 3.753 124.940 121.223 -0.059 0.000 2.335 87 L HA 0.372 4.711 4.340 -0.000 0.000 0.268 87 L C -0.575 176.231 176.870 -0.107 0.000 1.037 87 L CA -0.329 54.434 54.840 -0.129 0.000 0.895 87 L CB 0.837 42.786 42.059 -0.183 0.000 1.266 87 L HN 0.611 nan 8.230 nan 0.000 0.439 88 K N 2.111 122.465 120.400 -0.076 0.000 2.156 88 K HA 0.536 4.856 4.320 -0.000 0.000 0.271 88 K C -0.955 175.610 176.600 -0.058 0.000 0.995 88 K CA -0.497 55.759 56.287 -0.050 0.000 0.890 88 K CB 1.764 34.251 32.500 -0.021 0.000 1.073 88 K HN 0.218 nan 8.250 nan 0.000 0.454 89 V N 4.687 124.575 119.914 -0.043 0.000 2.370 89 V HA 0.246 4.366 4.120 -0.000 0.000 0.283 89 V C -0.522 175.566 176.094 -0.010 0.000 1.023 89 V CA -0.941 61.342 62.300 -0.029 0.000 0.857 89 V CB 1.494 33.303 31.823 -0.023 0.000 0.985 89 V HN 0.492 nan 8.190 nan 0.000 0.443 90 V N 5.888 125.801 119.914 -0.001 0.000 2.350 90 V HA 0.447 4.567 4.120 -0.000 0.000 0.276 90 V C -0.027 176.072 176.094 0.007 0.000 1.028 90 V CA -0.733 61.568 62.300 0.002 0.000 0.860 90 V CB 1.137 32.961 31.823 0.002 0.000 0.990 90 V HN 0.854 nan 8.190 nan 0.000 0.453 91 K N 4.701 125.103 120.400 0.005 0.000 2.483 91 K HA 0.468 4.788 4.320 -0.000 0.000 0.256 91 K C -0.364 176.238 176.600 0.004 0.000 0.961 91 K CA -0.932 55.359 56.287 0.007 0.000 0.873 91 K CB 1.379 33.883 32.500 0.008 0.000 1.107 91 K HN 0.371 nan 8.250 nan 0.000 0.432 92 K N 2.561 122.964 120.400 0.004 0.000 3.311 92 K HA -0.248 4.072 4.320 -0.000 0.000 0.270 92 K C -0.497 176.102 176.600 -0.002 0.000 0.927 92 K CA 1.178 57.466 56.287 0.001 0.000 0.706 92 K CB -1.463 31.038 32.500 0.002 0.000 1.418 92 K HN 0.994 nan 8.250 nan 0.000 0.459 93 Q N -2.724 117.074 119.800 -0.004 0.000 2.737 93 Q HA 0.520 4.860 4.340 -0.000 0.000 0.307 93 Q C -0.605 175.389 176.000 -0.010 0.000 0.905 93 Q CA -1.096 54.704 55.803 -0.006 0.000 0.753 93 Q CB 1.346 30.081 28.738 -0.005 0.000 1.463 93 Q HN 0.045 nan 8.270 nan 0.000 0.455 94 T N -0.986 113.561 114.554 -0.012 0.000 2.948 94 T HA 0.691 5.040 4.350 -0.000 0.000 0.285 94 T C -1.273 173.416 174.700 -0.018 0.000 1.019 94 T CA -0.339 61.750 62.100 -0.018 0.000 1.013 94 T CB 1.471 70.329 68.868 -0.018 0.000 1.117 94 T HN 0.709 nan 8.240 nan 0.000 0.533 95 C N 4.398 123.683 119.300 -0.025 0.000 3.218 95 C HA 0.586 5.045 4.460 -0.000 0.000 0.420 95 C C -2.510 172.459 174.990 -0.035 0.000 0.987 95 C CA -1.169 57.834 59.018 -0.024 0.000 1.196 95 C CB 0.760 28.489 27.740 -0.019 0.000 1.576 95 C HN 0.964 nan 8.230 nan 0.000 0.594 96 P HA 0.346 nan 4.420 nan 0.000 0.269 96 P C -1.202 176.073 177.300 -0.041 0.000 1.209 96 P CA -0.008 63.074 63.100 -0.030 0.000 0.776 96 P CB 0.754 32.449 31.700 -0.009 0.000 0.876 97 L N 1.732 122.913 121.223 -0.070 0.000 2.365 97 L HA 0.353 4.693 4.340 -0.000 0.000 0.273 97 L C -0.081 176.812 176.870 0.038 0.000 1.000 97 L CA -0.657 54.124 54.840 -0.099 0.000 0.819 97 L CB 2.210 44.042 42.059 -0.378 0.000 1.284 97 L HN 0.439 nan 8.230 nan 0.000 0.418 98 Q N 0.681 120.577 119.800 0.159 0.000 2.413 98 Q HA 0.400 4.740 4.340 -0.000 0.000 0.276 98 Q C -0.758 175.435 176.000 0.322 0.000 1.099 98 Q CA -0.532 55.408 55.803 0.229 0.000 0.814 98 Q CB 2.413 31.221 28.738 0.117 0.000 1.379 98 Q HN 0.471 nan 8.270 nan 0.000 0.436 99 T N 1.200 115.857 114.554 0.171 0.000 2.871 99 T HA 0.334 4.684 4.350 -0.000 0.000 0.296 99 T C 1.000 175.713 174.700 0.022 0.000 0.998 99 T CA 1.535 63.614 62.100 -0.035 0.000 1.162 99 T CB -0.010 68.802 68.868 -0.093 0.000 0.947 99 T HN 0.866 nan 8.240 nan 0.000 0.536 100 G N 3.572 112.376 108.800 0.008 0.000 2.238 100 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.217 100 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.217 100 G C -0.134 174.810 174.900 0.073 0.000 0.996 100 G CA -0.395 44.723 45.100 0.030 0.000 0.632 100 G HN 0.658 nan 8.290 nan 0.000 0.503 101 D N 0.480 120.959 120.400 0.133 0.000 2.399 101 D HA 0.474 5.114 4.640 -0.000 0.000 0.241 101 D C 0.388 176.762 176.300 0.124 0.000 1.133 101 D CA 0.236 54.316 54.000 0.133 0.000 0.890 101 D CB 1.766 42.656 40.800 0.151 0.000 1.201 101 D HN 0.229 nan 8.370 nan 0.000 0.432 102 V N 3.591 123.560 119.914 0.092 0.000 2.409 102 V HA 0.241 4.360 4.120 -0.000 0.000 0.291 102 V C -0.033 176.069 176.094 0.014 0.000 1.020 102 V CA -0.867 61.442 62.300 0.015 0.000 0.848 102 V CB 1.475 33.274 31.823 -0.040 0.000 0.990 102 V HN 0.338 nan 8.190 nan 0.000 0.430 103 I N 5.131 125.698 120.570 -0.005 0.000 2.325 103 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 103 I C -0.560 175.542 176.117 -0.025 0.000 1.019 103 I CA -0.528 60.802 61.300 0.049 0.000 1.302 103 I CB 0.739 38.786 38.000 0.077 0.000 1.401 103 I HN 0.527 nan 8.210 nan 0.000 0.485 104 Y N 6.177 126.533 120.300 0.094 0.000 2.491 104 Y HA 0.311 4.861 4.550 0.002 0.000 0.334 104 Y C 1.185 177.160 175.900 0.125 0.000 0.969 104 Y CA -0.382 57.792 58.100 0.124 0.000 1.241 104 Y CB 1.249 39.786 38.460 0.127 0.000 1.105 104 Y HN 0.454 nan 8.280 nan 0.000 0.503 105 L N 2.244 123.609 121.223 0.237 0.000 2.217 105 L HA 0.014 4.354 4.340 -0.000 0.000 0.211 105 L C -0.103 176.880 176.870 0.188 0.000 1.107 105 L CA 0.691 55.640 54.840 0.181 0.000 0.783 105 L CB 0.017 42.173 42.059 0.161 0.000 0.919 105 L HN 0.279 nan 8.230 nan 0.000 0.442 106 V N -1.152 118.905 119.914 0.238 0.000 2.569 106 V HA 0.281 4.401 4.120 -0.000 0.000 0.301 106 V C -1.467 174.818 176.094 0.319 0.000 1.044 106 V CA -0.737 61.692 62.300 0.216 0.000 0.874 106 V CB 1.842 33.758 31.823 0.156 0.000 1.002 106 V HN -0.038 nan 8.190 nan 0.000 0.424 107 Y N 5.473 125.847 120.300 0.123 0.000 2.338 107 Y HA 0.727 5.283 4.550 0.011 0.000 0.333 107 Y C -0.243 175.673 175.900 0.026 0.000 0.968 107 Y CA -0.888 57.245 58.100 0.056 0.000 1.123 107 Y CB 1.381 39.797 38.460 -0.073 0.000 1.165 107 Y HN 0.506 nan 8.280 nan 0.000 0.452 108 R N 5.757 125.877 120.500 -0.634 0.000 2.422 108 R HA 0.220 4.560 4.340 -0.000 0.000 0.307 108 R C -0.795 175.068 176.300 -0.728 0.000 1.004 108 R CA -0.898 54.902 56.100 -0.500 0.000 0.882 108 R CB 1.664 31.889 30.300 -0.126 0.000 1.164 108 R HN 0.752 nan 8.270 nan 0.000 0.489 109 K N 2.097 122.037 120.400 -0.766 0.000 2.451 109 K HA -0.089 4.230 4.320 -0.000 0.000 0.280 109 K C 0.755 177.226 176.600 -0.216 0.000 1.020 109 K CA 0.648 56.663 56.287 -0.453 0.000 1.008 109 K CB 0.277 32.686 32.500 -0.152 0.000 0.917 109 K HN 0.745 nan 8.250 nan 0.000 0.478 110 N N 2.159 120.775 118.700 -0.141 0.000 2.900 110 N HA -0.217 4.523 4.740 -0.000 0.000 0.240 110 N C -1.029 174.421 175.510 -0.099 0.000 0.953 110 N CA 1.405 54.405 53.050 -0.085 0.000 0.950 110 N CB -0.313 38.140 38.487 -0.057 0.000 1.102 110 N HN 0.752 nan 8.380 nan 0.000 0.593 111 E N -0.039 120.077 120.200 -0.139 0.000 3.846 111 E HA 0.169 4.519 4.350 -0.000 0.000 0.216 111 E C -1.959 174.535 176.600 -0.177 0.000 1.092 111 E CA -1.306 55.003 56.400 -0.151 0.000 1.370 111 E CB 0.909 30.576 29.700 -0.057 0.000 1.227 111 E HN 0.407 nan 8.360 nan 0.000 0.442 112 P HA -0.145 nan 4.420 nan 0.000 0.231 112 P C 0.422 177.674 177.300 -0.080 0.000 1.158 112 P CA 0.893 63.958 63.100 -0.059 0.000 0.763 112 P CB 0.454 32.147 31.700 -0.011 0.000 0.805 113 E N -0.769 119.305 120.200 -0.211 0.000 2.208 113 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 113 E C 1.605 178.105 176.600 -0.166 0.000 0.988 113 E CA 1.012 57.271 56.400 -0.235 0.000 0.828 113 E CB -0.700 28.778 29.700 -0.370 0.000 0.763 113 E HN 0.504 nan 8.360 nan 0.000 0.478 114 H N -0.213 118.854 119.070 -0.006 0.000 2.551 114 H HA 0.211 4.760 4.556 -0.013 0.000 0.271 114 H C 0.015 175.361 175.328 0.029 0.000 0.984 114 H CA -0.142 55.908 56.048 0.003 0.000 1.164 114 H CB -0.052 29.702 29.762 -0.013 0.000 1.437 114 H HN 0.010 nan 8.280 nan 0.000 0.550 115 N N 1.129 119.908 118.700 0.132 0.000 2.508 115 N HA 0.060 4.799 4.740 -0.000 0.000 0.264 115 N C -0.212 175.379 175.510 0.134 0.000 1.216 115 N CA 0.017 53.178 53.050 0.186 0.000 0.943 115 N CB 1.710 40.360 38.487 0.271 0.000 1.113 115 N HN -0.121 nan 8.380 nan 0.000 0.447 116 V N 1.111 121.117 119.914 0.153 0.000 2.340 116 V HA 0.566 4.686 4.120 -0.000 0.000 0.277 116 V C -0.284 175.822 176.094 0.020 0.000 1.017 116 V CA -0.779 61.564 62.300 0.071 0.000 0.820 116 V CB 0.722 32.624 31.823 0.132 0.000 1.028 116 V HN 0.769 nan 8.190 nan 0.000 0.436 117 A N 4.472 127.179 122.820 -0.188 0.000 2.342 117 A HA 0.906 5.226 4.320 -0.000 0.000 0.323 117 A C -1.519 175.808 177.584 -0.430 0.000 1.125 117 A CA -0.455 51.355 52.037 -0.378 0.000 0.785 117 A CB 1.097 19.707 19.000 -0.651 0.000 1.221 117 A HN 0.659 nan 8.150 nan 0.000 0.463 118 Y N 1.293 121.483 120.300 -0.182 0.000 2.338 118 Y HA 0.452 5.001 4.550 -0.000 0.000 0.333 118 Y C -0.196 175.666 175.900 -0.063 0.000 0.968 118 Y CA -0.617 57.432 58.100 -0.085 0.000 1.123 118 Y CB 2.072 40.514 38.460 -0.029 0.000 1.165 118 Y HN 0.696 nan 8.280 nan 0.000 0.452 119 L N 5.281 126.551 121.223 0.078 0.000 2.331 119 L HA 0.318 4.657 4.340 -0.000 0.000 0.278 119 L C -1.186 175.765 176.870 0.134 0.000 1.106 119 L CA -0.366 54.513 54.840 0.065 0.000 0.824 119 L CB 0.068 42.132 42.059 0.008 0.000 1.142 119 L HN 0.575 nan 8.230 nan 0.000 0.443 120 Y N 4.705 125.023 120.300 0.030 0.000 2.342 120 Y HA 0.619 5.169 4.550 -0.001 0.000 0.334 120 Y C -0.765 175.145 175.900 0.017 0.000 1.067 120 Y CA -0.532 57.584 58.100 0.026 0.000 1.128 120 Y CB 1.067 39.538 38.460 0.018 0.000 1.200 120 Y HN 0.766 nan 8.280 nan 0.000 0.464 121 E N 3.182 122.752 120.200 -1.049 0.000 2.308 121 E HA 0.340 4.690 4.350 -0.000 0.000 0.275 121 E C -1.350 174.728 176.600 -0.869 0.000 0.890 121 E CA -0.953 54.945 56.400 -0.837 0.000 0.754 121 E CB 1.847 31.344 29.700 -0.337 0.000 1.207 121 E HN 0.691 nan 8.360 nan 0.000 0.426 122 S N 2.092 117.443 115.700 -0.582 0.000 2.610 122 S HA 0.376 4.846 4.470 -0.000 0.000 0.273 122 S C 0.660 175.185 174.600 -0.124 0.000 1.274 122 S CA -0.681 57.386 58.200 -0.222 0.000 1.023 122 S CB 0.887 64.067 63.200 -0.033 0.000 0.962 122 S HN 0.570 nan 8.310 nan 0.000 0.523 123 L N 0.956 122.147 121.223 -0.053 0.000 2.515 123 L HA 0.249 4.589 4.340 -0.000 0.000 0.223 123 L C 1.446 178.306 176.870 -0.016 0.000 1.079 123 L CA 0.116 54.935 54.840 -0.036 0.000 0.857 123 L CB 0.182 42.228 42.059 -0.022 0.000 1.050 123 L HN 0.767 nan 8.230 nan 0.000 0.476 124 S N 0.000 115.700 115.700 -0.001 0.000 2.498 124 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 124 S CA 0.000 58.205 58.200 0.008 0.000 1.107 124 S CB 0.000 63.210 63.200 0.017 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517