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 3bkf_1_A DATA FIRST_RESID 49 DATA SEQUENCE GTQGFAVLSY VYEXXXXXXX XXXXXXXXXX HDLSVATLHV HINHDDCLEI DATA SEQUENCE AVLKGDMGDV QHFADDVIAQ RGVRHGHLQC LPK 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 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 49 G C 0.000 174.892 174.900 -0.014 0.000 0.946 49 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 50 T N -2.076 112.465 114.554 -0.021 0.000 3.014 50 T HA 0.331 4.683 4.350 0.002 0.000 0.250 50 T C 0.603 175.274 174.700 -0.048 0.000 1.060 50 T CA 0.568 62.647 62.100 -0.036 0.000 1.040 50 T CB 0.385 69.231 68.868 -0.036 0.000 0.971 50 T HN 0.328 nan 8.240 nan 0.000 0.497 51 Q N 0.716 120.493 119.800 -0.039 0.000 2.309 51 Q HA 0.677 5.018 4.340 0.002 0.000 0.264 51 Q C -0.118 175.864 176.000 -0.030 0.000 1.008 51 Q CA -0.371 55.398 55.803 -0.056 0.000 0.853 51 Q CB 2.148 30.854 28.738 -0.052 0.000 1.314 51 Q HN 0.555 nan 8.270 nan 0.000 0.448 52 G N 0.998 109.758 108.800 -0.066 0.000 2.452 52 G HA2 0.355 4.316 3.960 0.002 0.000 0.224 52 G HA3 0.355 4.316 3.960 0.002 0.000 0.224 52 G C -1.883 172.966 174.900 -0.086 0.000 1.208 52 G CA -0.585 44.541 45.100 0.044 0.000 0.946 52 G HN 0.336 nan 8.290 nan 0.000 0.481 53 F N 0.510 120.434 119.950 -0.044 0.000 2.631 53 F HA 0.919 5.441 4.527 -0.008 0.000 0.328 53 F C 0.613 176.385 175.800 -0.047 0.000 1.067 53 F CA -0.042 57.928 58.000 -0.050 0.000 0.969 53 F CB 2.445 41.421 39.000 -0.040 0.000 1.332 53 F HN 0.946 nan 8.300 nan 0.000 0.490 54 A N 0.292 123.193 122.820 0.134 0.000 2.594 54 A HA 0.788 5.109 4.320 0.002 0.000 0.295 54 A C -2.170 175.451 177.584 0.062 0.000 1.071 54 A CA -0.701 51.374 52.037 0.063 0.000 0.685 54 A CB 1.526 20.524 19.000 -0.003 0.000 1.285 54 A HN 0.476 nan 8.150 nan 0.000 0.405 55 V N 1.728 121.676 119.914 0.058 0.000 2.407 55 V HA 0.516 4.638 4.120 0.002 0.000 0.291 55 V C -0.876 175.266 176.094 0.080 0.000 1.018 55 V CA -0.378 61.962 62.300 0.066 0.000 0.842 55 V CB 1.151 33.017 31.823 0.072 0.000 0.996 55 V HN 0.834 nan 8.190 nan 0.000 0.426 56 L N 6.065 127.351 121.223 0.105 0.000 2.287 56 L HA 0.820 5.161 4.340 0.002 0.000 0.287 56 L C 0.195 177.190 176.870 0.207 0.000 1.022 56 L CA 0.384 55.332 54.840 0.180 0.000 0.814 56 L CB 1.614 43.830 42.059 0.262 0.000 1.217 56 L HN 0.762 nan 8.230 nan 0.000 0.420 57 S N 4.136 119.972 115.700 0.226 0.000 2.542 57 S HA 0.923 5.394 4.470 0.002 0.000 0.293 57 S C -0.966 173.783 174.600 0.248 0.000 1.089 57 S CA -0.524 57.741 58.200 0.108 0.000 0.961 57 S CB 1.634 64.882 63.200 0.081 0.000 1.062 57 S HN 0.776 nan 8.310 nan 0.000 0.483 58 Y N -1.917 118.447 120.300 0.107 0.000 2.702 58 Y HA 0.694 5.244 4.550 0.000 0.000 0.336 58 Y C -1.864 174.121 175.900 0.142 0.000 1.203 58 Y CA -1.586 56.594 58.100 0.134 0.000 1.072 58 Y CB 0.424 38.954 38.460 0.117 0.000 1.327 58 Y HN 0.498 nan 8.280 nan 0.000 0.456 59 V N 2.394 122.507 119.914 0.332 0.000 2.398 59 V HA 0.293 4.414 4.120 0.002 0.000 0.286 59 V C -1.124 175.195 176.094 0.375 0.000 1.026 59 V CA -0.629 61.831 62.300 0.266 0.000 0.868 59 V CB 1.112 33.096 31.823 0.268 0.000 0.982 59 V HN 0.723 nan 8.190 nan 0.000 0.443 60 Y N 5.575 125.991 120.300 0.192 0.000 2.330 60 Y HA 0.482 5.034 4.550 0.004 0.000 0.336 60 Y C 0.693 176.660 175.900 0.111 0.000 1.036 60 Y CA -0.711 57.502 58.100 0.189 0.000 1.125 60 Y CB 0.670 39.267 38.460 0.228 0.000 1.194 60 Y HN 0.982 nan 8.280 nan 0.000 0.469 80 D N 0.014 120.465 120.400 0.086 0.000 2.978 80 D HA -0.210 4.431 4.640 0.002 0.000 0.205 80 D C 1.044 177.277 176.300 -0.111 0.000 1.093 80 D CA 1.255 55.245 54.000 -0.016 0.000 1.006 80 D CB -1.019 39.775 40.800 -0.011 0.000 1.116 80 D HN 0.346 nan 8.370 nan 0.000 0.419 81 L N 0.249 121.368 121.223 -0.173 0.000 2.470 81 L HA 0.181 4.522 4.340 0.002 0.000 0.219 81 L C 0.504 177.186 176.870 -0.314 0.000 1.071 81 L CA 0.944 55.603 54.840 -0.300 0.000 0.850 81 L CB 0.430 42.224 42.059 -0.441 0.000 1.040 81 L HN -0.150 nan 8.230 nan 0.000 0.475 82 S N -0.788 114.771 115.700 -0.235 0.000 2.474 82 S HA 0.204 4.675 4.470 0.002 0.000 0.276 82 S C 1.110 175.660 174.600 -0.084 0.000 1.227 82 S CA -0.376 57.716 58.200 -0.181 0.000 1.050 82 S CB 1.710 64.871 63.200 -0.065 0.000 0.939 82 S HN 0.037 nan 8.310 nan 0.000 0.490 83 V N 2.026 121.902 119.914 -0.064 0.000 2.426 83 V HA 0.341 4.463 4.120 0.002 0.000 0.242 83 V C 0.839 176.945 176.094 0.019 0.000 1.036 83 V CA 1.354 63.651 62.300 -0.005 0.000 1.044 83 V CB -0.381 31.475 31.823 0.055 0.000 0.688 83 V HN 0.927 nan 8.190 nan 0.000 0.462 84 A N -1.145 121.688 122.820 0.021 0.000 2.594 84 A HA 0.682 5.003 4.320 0.002 0.000 0.296 84 A C -0.696 176.908 177.584 0.032 0.000 1.061 84 A CA -0.281 51.776 52.037 0.033 0.000 0.689 84 A CB 1.616 20.637 19.000 0.034 0.000 1.280 84 A HN 0.069 nan 8.150 nan 0.000 0.406 85 T N 1.694 116.279 114.554 0.052 0.000 2.881 85 T HA 0.572 4.923 4.350 0.002 0.000 0.290 85 T C -1.181 173.553 174.700 0.057 0.000 1.000 85 T CA -0.279 61.846 62.100 0.041 0.000 0.978 85 T CB 1.222 70.141 68.868 0.085 0.000 0.997 85 T HN 0.911 nan 8.240 nan 0.000 0.443 86 L N 3.895 125.103 121.223 -0.025 0.000 2.322 86 L HA 0.516 4.857 4.340 0.002 0.000 0.281 86 L C -0.856 175.958 176.870 -0.093 0.000 1.014 86 L CA -0.301 54.540 54.840 0.003 0.000 0.815 86 L CB 0.871 42.921 42.059 -0.015 0.000 1.247 86 L HN 0.674 nan 8.230 nan 0.000 0.421 87 H N 4.694 123.741 119.070 -0.039 0.000 2.481 87 H HA 0.600 5.157 4.556 0.001 0.000 0.333 87 H C -1.164 174.134 175.328 -0.050 0.000 1.066 87 H CA -0.735 55.291 56.048 -0.037 0.000 1.209 87 H CB 2.069 31.814 29.762 -0.029 0.000 1.445 87 H HN 0.398 nan 8.280 nan 0.000 0.488 88 V N 3.949 123.909 119.914 0.077 0.000 2.588 88 V HA 0.115 4.236 4.120 0.002 0.000 0.304 88 V C -0.115 176.077 176.094 0.163 0.000 1.042 88 V CA -0.713 61.621 62.300 0.056 0.000 0.877 88 V CB 1.878 33.717 31.823 0.026 0.000 0.996 88 V HN 0.841 nan 8.190 nan 0.000 0.425 89 H N 4.061 123.153 119.070 0.036 0.000 2.690 89 H HA 0.366 4.923 4.556 0.002 0.000 0.314 89 H C 0.630 175.961 175.328 0.004 0.000 1.069 89 H CA -0.400 55.665 56.048 0.028 0.000 1.436 89 H CB 1.871 31.642 29.762 0.016 0.000 1.462 89 H HN 0.573 nan 8.280 nan 0.000 0.511 90 I N 2.305 122.936 120.570 0.101 0.000 2.628 90 I HA -0.086 4.085 4.170 0.002 0.000 0.255 90 I C 0.317 176.425 176.117 -0.015 0.000 1.119 90 I CA 0.602 61.924 61.300 0.036 0.000 1.448 90 I CB 0.155 38.175 38.000 0.033 0.000 1.133 90 I HN 0.710 nan 8.210 nan 0.000 0.438 91 N N -3.085 115.577 118.700 -0.063 0.000 3.387 91 N HA 0.067 4.808 4.740 0.002 0.000 0.294 91 N C 0.445 175.841 175.510 -0.189 0.000 1.519 91 N CA -0.629 52.338 53.050 -0.139 0.000 0.875 91 N CB 0.283 38.730 38.487 -0.066 0.000 1.657 91 N HN -0.185 nan 8.380 nan 0.000 0.527 92 H N -0.790 118.240 119.070 -0.067 0.000 2.390 92 H HA -0.081 4.476 4.556 0.002 0.000 0.298 92 H C 0.036 175.295 175.328 -0.114 0.000 1.106 92 H CA 2.348 58.344 56.048 -0.086 0.000 1.297 92 H CB -0.075 29.661 29.762 -0.044 0.000 1.375 92 H HN 0.604 nan 8.280 nan 0.000 0.509 93 D N -0.289 120.128 120.400 0.029 0.000 2.380 93 D HA 0.009 4.650 4.640 0.002 0.000 0.212 93 D C -0.066 176.206 176.300 -0.047 0.000 1.021 93 D CA 0.342 54.331 54.000 -0.018 0.000 0.884 93 D CB 0.483 41.281 40.800 -0.003 0.000 1.001 93 D HN 0.261 nan 8.370 nan 0.000 0.506 94 D N 0.105 120.482 120.400 -0.038 0.000 2.192 94 D HA 0.249 4.891 4.640 0.002 0.000 0.246 94 D C -0.730 175.588 176.300 0.030 0.000 1.042 94 D CA -0.442 53.562 54.000 0.006 0.000 0.847 94 D CB 2.093 42.916 40.800 0.037 0.000 1.186 94 D HN -0.014 nan 8.370 nan 0.000 0.461 95 C N 2.995 122.376 119.300 0.134 0.000 2.345 95 C HA 0.557 5.018 4.460 0.002 0.000 0.323 95 C C -0.680 174.409 174.990 0.165 0.000 1.276 95 C CA -0.776 58.383 59.018 0.235 0.000 1.543 95 C CB 0.015 27.988 27.740 0.388 0.000 2.211 95 C HN 0.560 nan 8.230 nan 0.000 0.493 96 L N 6.116 127.397 121.223 0.097 0.000 2.265 96 L HA 0.559 4.900 4.340 0.002 0.000 0.288 96 L C -0.126 176.658 176.870 -0.143 0.000 1.058 96 L CA 0.849 55.680 54.840 -0.014 0.000 0.809 96 L CB 0.673 42.730 42.059 -0.005 0.000 1.179 96 L HN 0.733 nan 8.230 nan 0.000 0.429 97 E N 6.247 126.209 120.200 -0.398 0.000 2.187 97 E HA 0.472 4.823 4.350 0.002 0.000 0.268 97 E C -1.146 175.088 176.600 -0.609 0.000 0.896 97 E CA -0.742 55.280 56.400 -0.629 0.000 0.766 97 E CB 2.246 31.404 29.700 -0.904 0.000 1.142 97 E HN 0.401 nan 8.360 nan 0.000 0.408 98 I N 2.119 122.480 120.570 -0.349 0.000 2.410 98 I HA 0.425 4.596 4.170 0.002 0.000 0.286 98 I C -0.323 175.736 176.117 -0.097 0.000 1.009 98 I CA -0.735 60.459 61.300 -0.176 0.000 1.111 98 I CB 1.135 39.080 38.000 -0.091 0.000 1.262 98 I HN 0.476 nan 8.210 nan 0.000 0.443 99 A N 6.751 129.569 122.820 -0.005 0.000 2.318 99 A HA 0.731 5.052 4.320 0.002 0.000 0.317 99 A C -0.609 176.988 177.584 0.022 0.000 1.159 99 A CA -0.531 51.529 52.037 0.038 0.000 0.799 99 A CB 1.286 20.375 19.000 0.147 0.000 1.194 99 A HN 0.402 nan 8.150 nan 0.000 0.479 100 V N 4.421 124.339 119.914 0.007 0.000 2.364 100 V HA 0.366 4.487 4.120 0.002 0.000 0.272 100 V C -0.075 176.000 176.094 -0.032 0.000 1.036 100 V CA 0.012 62.328 62.300 0.027 0.000 0.880 100 V CB 0.552 32.415 31.823 0.067 0.000 0.991 100 V HN 0.745 nan 8.190 nan 0.000 0.460 101 L N 5.362 126.544 121.223 -0.069 0.000 2.322 101 L HA 0.802 5.143 4.340 0.002 0.000 0.269 101 L C -0.324 176.396 176.870 -0.250 0.000 1.012 101 L CA -0.864 53.850 54.840 -0.211 0.000 0.815 101 L CB 1.964 43.839 42.059 -0.307 0.000 1.295 101 L HN 0.712 nan 8.230 nan 0.000 0.438 102 K N 0.463 120.628 120.400 -0.393 0.000 2.543 102 K HA 0.882 5.203 4.320 0.002 0.000 0.255 102 K C -0.664 175.667 176.600 -0.448 0.000 0.934 102 K CA -0.418 55.477 56.287 -0.653 0.000 0.810 102 K CB 2.468 34.290 32.500 -1.130 0.000 1.315 102 K HN 0.805 nan 8.250 nan 0.000 0.433 103 G N 1.295 109.858 108.800 -0.395 0.000 2.291 103 G HA2 -0.014 3.947 3.960 0.002 0.000 0.249 103 G HA3 -0.014 3.947 3.960 0.002 0.000 0.249 103 G C -1.784 173.000 174.900 -0.193 0.000 1.340 103 G CA -0.517 44.428 45.100 -0.259 0.000 1.017 103 G HN 0.772 nan 8.290 nan 0.000 0.470 104 D N 1.014 121.325 120.400 -0.148 0.000 2.417 104 D HA 0.161 4.802 4.640 0.002 0.000 0.250 104 D C 1.834 178.056 176.300 -0.130 0.000 1.166 104 D CA -0.408 53.522 54.000 -0.117 0.000 0.881 104 D CB 0.710 41.455 40.800 -0.093 0.000 1.164 104 D HN 0.239 nan 8.370 nan 0.000 0.467 105 M N 3.535 123.068 119.600 -0.112 0.000 2.267 105 M HA -0.078 4.403 4.480 0.002 0.000 0.263 105 M C 2.042 178.247 176.300 -0.159 0.000 1.063 105 M CA 0.926 56.158 55.300 -0.113 0.000 1.090 105 M CB -1.409 31.145 32.600 -0.078 0.000 1.392 105 M HN 0.573 nan 8.290 nan 0.000 0.422 106 G N 0.148 108.836 108.800 -0.187 0.000 2.394 106 G HA2 -0.171 3.790 3.960 0.002 0.000 0.215 106 G HA3 -0.171 3.790 3.960 0.002 0.000 0.215 106 G C 1.205 175.797 174.900 -0.513 0.000 1.165 106 G CA 0.562 45.459 45.100 -0.339 0.000 0.784 106 G HN 0.375 nan 8.290 nan 0.000 0.535 107 D N 0.345 120.601 120.400 -0.239 0.000 2.178 107 D HA -0.060 4.581 4.640 0.002 0.000 0.202 107 D C 2.727 178.983 176.300 -0.074 0.000 0.974 107 D CA 0.427 54.361 54.000 -0.110 0.000 0.841 107 D CB -0.175 40.578 40.800 -0.079 0.000 0.953 107 D HN 0.194 nan 8.370 nan 0.000 0.478 108 V N 0.950 120.792 119.914 -0.121 0.000 2.295 108 V HA -0.256 3.865 4.120 0.002 0.000 0.246 108 V C 2.558 178.657 176.094 0.008 0.000 1.049 108 V CA 1.578 63.834 62.300 -0.073 0.000 1.024 108 V CB -0.432 31.324 31.823 -0.111 0.000 0.648 108 V HN 0.104 nan 8.190 nan 0.000 0.447 109 Q N -0.020 119.728 119.800 -0.086 0.000 2.084 109 Q HA -0.217 4.124 4.340 0.002 0.000 0.202 109 Q C 1.999 178.046 176.000 0.077 0.000 0.978 109 Q CA 2.097 57.875 55.803 -0.042 0.000 0.844 109 Q CB -0.490 28.174 28.738 -0.122 0.000 0.898 109 Q HN 0.808 nan 8.270 nan 0.000 0.426 110 H N -1.679 117.431 119.070 0.066 0.000 2.423 110 H HA -0.078 4.480 4.556 0.002 0.000 0.297 110 H C 1.531 176.918 175.328 0.099 0.000 1.075 110 H CA 0.774 56.860 56.048 0.063 0.000 1.342 110 H CB -0.081 29.714 29.762 0.055 0.000 1.395 110 H HN 0.308 nan 8.280 nan 0.000 0.530 111 F N 1.638 121.655 119.950 0.112 0.000 2.113 111 F HA -0.160 4.372 4.527 0.008 0.000 0.297 111 F C 2.519 178.344 175.800 0.041 0.000 1.103 111 F CA 1.129 59.181 58.000 0.087 0.000 1.248 111 F CB -0.445 38.588 39.000 0.055 0.000 0.999 111 F HN 0.082 nan 8.300 nan 0.000 0.475 112 A N 0.069 123.065 122.820 0.293 0.000 1.940 112 A HA -0.212 4.110 4.320 0.002 0.000 0.219 112 A C 1.984 179.568 177.584 -0.000 0.000 1.176 112 A CA 2.025 54.145 52.037 0.140 0.000 0.631 112 A CB -1.076 18.000 19.000 0.126 0.000 0.814 112 A HN 0.467 nan 8.150 nan 0.000 0.446 113 D N 0.399 120.818 120.400 0.032 0.000 2.104 113 D HA -0.145 4.496 4.640 0.002 0.000 0.194 113 D C 1.397 177.657 176.300 -0.066 0.000 0.994 113 D CA 1.569 55.570 54.000 0.003 0.000 0.830 113 D CB -0.430 40.402 40.800 0.054 0.000 0.959 113 D HN 0.408 nan 8.370 nan 0.000 0.452 114 D N 0.027 120.363 120.400 -0.107 0.000 2.117 114 D HA -0.094 4.547 4.640 0.002 0.000 0.197 114 D C 2.315 178.476 176.300 -0.232 0.000 0.987 114 D CA 0.390 54.288 54.000 -0.170 0.000 0.829 114 D CB -0.248 40.425 40.800 -0.213 0.000 0.961 114 D HN 0.090 nan 8.370 nan 0.000 0.460 115 V N 0.993 120.714 119.914 -0.322 0.000 2.307 115 V HA -0.211 3.910 4.120 0.002 0.000 0.245 115 V C 2.324 178.236 176.094 -0.303 0.000 1.045 115 V CA 1.054 63.122 62.300 -0.387 0.000 1.024 115 V CB -0.281 31.236 31.823 -0.510 0.000 0.651 115 V HN 0.088 nan 8.190 nan 0.000 0.449 116 I N 0.865 121.306 120.570 -0.214 0.000 2.614 116 I HA -0.109 4.062 4.170 0.002 0.000 0.258 116 I C 2.351 178.415 176.117 -0.089 0.000 1.189 116 I CA 1.332 62.552 61.300 -0.134 0.000 1.462 116 I CB -0.889 37.071 38.000 -0.067 0.000 1.092 116 I HN 0.209 nan 8.210 nan 0.000 0.442 117 A N -0.660 122.106 122.820 -0.091 0.000 2.168 117 A HA -0.028 4.293 4.320 0.002 0.000 0.215 117 A C 1.152 178.703 177.584 -0.055 0.000 1.152 117 A CA 0.402 52.401 52.037 -0.064 0.000 0.716 117 A CB -0.363 18.599 19.000 -0.064 0.000 0.794 117 A HN 0.287 nan 8.150 nan 0.000 0.465 118 Q N 0.892 120.652 119.800 -0.065 0.000 2.314 118 Q HA 0.250 4.591 4.340 0.002 0.000 0.258 118 Q C -0.306 175.700 176.000 0.010 0.000 0.954 118 Q CA -0.001 55.788 55.803 -0.023 0.000 0.890 118 Q CB 0.693 29.421 28.738 -0.016 0.000 1.210 118 Q HN 0.455 nan 8.270 nan 0.000 0.410 119 R N -0.019 120.490 120.500 0.015 0.000 2.679 119 R HA 0.233 4.574 4.340 0.002 0.000 0.268 119 R C 1.148 177.453 176.300 0.008 0.000 1.044 119 R CA 0.994 57.094 56.100 0.001 0.000 1.105 119 R CB 0.114 30.409 30.300 -0.009 0.000 0.989 119 R HN 0.979 nan 8.270 nan 0.000 0.447 120 G N 0.789 109.564 108.800 -0.042 0.000 2.253 120 G HA2 -0.272 3.689 3.960 0.002 0.000 0.251 120 G HA3 -0.272 3.689 3.960 0.002 0.000 0.251 120 G C 0.042 174.924 174.900 -0.029 0.000 0.998 120 G CA -0.002 45.023 45.100 -0.124 0.000 0.621 120 G HN 0.444 nan 8.290 nan 0.000 0.524 121 V N 2.664 122.631 119.914 0.089 0.000 2.406 121 V HA 0.639 4.760 4.120 0.002 0.000 0.272 121 V C 0.682 176.805 176.094 0.048 0.000 1.043 121 V CA -0.160 62.234 62.300 0.157 0.000 0.915 121 V CB 1.033 32.888 31.823 0.054 0.000 0.988 121 V HN 0.469 nan 8.190 nan 0.000 0.466 122 R N 3.149 123.686 120.500 0.062 0.000 2.837 122 R HA 0.570 4.911 4.340 0.002 0.000 0.271 122 R C -0.298 175.994 176.300 -0.014 0.000 0.993 122 R CA -1.025 55.001 56.100 -0.124 0.000 0.931 122 R CB 1.236 31.327 30.300 -0.348 0.000 1.206 122 R HN 0.785 nan 8.270 nan 0.000 0.474 123 H N -1.172 117.967 119.070 0.115 0.000 2.791 123 H HA -0.132 4.424 4.556 0.001 0.000 0.302 123 H C 0.192 175.626 175.328 0.177 0.000 1.198 123 H CA 0.814 56.936 56.048 0.123 0.000 1.145 123 H CB -1.677 28.146 29.762 0.102 0.000 1.385 123 H HN 0.918 nan 8.280 nan 0.000 0.409 124 G N 0.224 109.171 108.800 0.244 0.000 2.365 124 G HA2 0.293 4.255 3.960 0.002 0.000 0.249 124 G HA3 0.293 4.255 3.960 0.002 0.000 0.249 124 G C -0.347 174.709 174.900 0.260 0.000 1.288 124 G CA 0.050 45.305 45.100 0.258 0.000 0.887 124 G HN 0.534 nan 8.290 nan 0.000 0.524 125 H N 1.368 120.541 119.070 0.171 0.000 2.759 125 H HA 0.537 5.094 4.556 0.002 0.000 0.354 125 H C -1.455 173.944 175.328 0.119 0.000 1.074 125 H CA -0.896 55.225 56.048 0.122 0.000 1.226 125 H CB 1.853 31.674 29.762 0.100 0.000 1.648 125 H HN 0.478 nan 8.280 nan 0.000 0.529 126 L N 4.306 125.180 121.223 -0.581 0.000 2.319 126 L HA 0.403 4.744 4.340 0.002 0.000 0.281 126 L C -0.946 175.678 176.870 -0.409 0.000 1.005 126 L CA -0.252 54.402 54.840 -0.311 0.000 0.828 126 L CB 1.559 43.537 42.059 -0.135 0.000 1.227 126 L HN 0.773 nan 8.230 nan 0.000 0.415 127 Q N 5.062 124.782 119.800 -0.132 0.000 2.372 127 Q HA 0.394 4.735 4.340 0.002 0.000 0.259 127 Q C -1.354 174.652 176.000 0.011 0.000 0.993 127 Q CA -0.588 55.215 55.803 -0.001 0.000 0.854 127 Q CB 1.020 29.836 28.738 0.131 0.000 1.231 127 Q HN 0.822 nan 8.270 nan 0.000 0.462 128 C N 4.453 123.755 119.300 0.003 0.000 2.401 128 C HA 0.486 4.947 4.460 0.002 0.000 0.365 128 C C 0.123 175.134 174.990 0.035 0.000 1.250 128 C CA -0.539 58.486 59.018 0.013 0.000 2.131 128 C CB -0.079 27.657 27.740 -0.006 0.000 2.445 128 C HN 0.780 nan 8.230 nan 0.000 0.550 129 L N 4.986 126.242 121.223 0.055 0.000 2.488 129 L HA 0.294 4.635 4.340 0.002 0.000 0.250 129 L C -2.145 174.774 176.870 0.081 0.000 1.280 129 L CA -1.175 53.706 54.840 0.067 0.000 0.929 129 L CB 0.717 42.825 42.059 0.082 0.000 1.200 129 L HN 0.494 nan 8.230 nan 0.000 0.495 130 P HA 0.134 nan 4.420 nan 0.000 0.268 130 P C 0.208 177.542 177.300 0.055 0.000 1.205 130 P CA -0.030 63.095 63.100 0.043 0.000 0.771 130 P CB 0.780 32.492 31.700 0.019 0.000 0.858 131 K N 0.000 120.439 120.400 0.065 0.000 2.780 131 K HA 0.000 4.321 4.320 0.002 0.000 0.191 131 K CA 0.000 56.326 56.287 0.065 0.000 0.838 131 K CB 0.000 32.540 32.500 0.066 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543