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 3bkt_1_C DATA FIRST_RESID 51 DATA SEQUENCE QGFAVLSYVY EHEKRDLASR IVSTQHHHHD LSVATLHVHI NHDDCLEIAV DATA SEQUENCE LKGDMGDVQH FADDVIAQRG VRHGHLQCLP KE 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 51 Q HA 0.000 nan 4.340 nan 0.000 0.214 51 Q C 0.000 175.993 176.000 -0.012 0.000 1.003 51 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 51 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 52 G N -1.031 107.733 108.800 -0.060 0.000 2.340 52 G HA2 0.598 4.558 3.960 -0.000 0.000 0.299 52 G HA3 0.598 4.558 3.960 -0.000 0.000 0.299 52 G C -1.591 173.222 174.900 -0.145 0.000 1.291 52 G CA -0.190 44.909 45.100 -0.001 0.000 0.841 52 G HN 0.470 nan 8.290 nan 0.000 0.500 53 F N 0.122 120.080 119.950 0.013 0.000 2.557 53 F HA 0.864 5.390 4.527 -0.000 0.000 0.336 53 F C 0.726 176.532 175.800 0.010 0.000 1.058 53 F CA 0.087 58.097 58.000 0.016 0.000 0.988 53 F CB 2.524 41.533 39.000 0.016 0.000 1.275 53 F HN 0.808 nan 8.300 nan 0.000 0.488 54 A N 0.319 123.259 122.820 0.200 0.000 2.606 54 A HA 0.775 5.095 4.320 -0.000 0.000 0.293 54 A C -2.032 175.614 177.584 0.103 0.000 1.082 54 A CA -0.693 51.410 52.037 0.109 0.000 0.685 54 A CB 1.476 20.496 19.000 0.034 0.000 1.284 54 A HN 0.439 nan 8.150 nan 0.000 0.408 55 V N 1.600 121.559 119.914 0.074 0.000 2.378 55 V HA 0.511 4.630 4.120 -0.000 0.000 0.288 55 V C -0.823 175.308 176.094 0.063 0.000 1.016 55 V CA -0.381 61.962 62.300 0.071 0.000 0.840 55 V CB 1.054 32.922 31.823 0.075 0.000 0.994 55 V HN 0.788 nan 8.190 nan 0.000 0.431 56 L N 5.498 126.749 121.223 0.048 0.000 2.287 56 L HA 0.745 5.085 4.340 -0.000 0.000 0.287 56 L C 0.014 176.943 176.870 0.100 0.000 1.022 56 L CA 0.634 55.514 54.840 0.066 0.000 0.814 56 L CB 1.603 43.669 42.059 0.011 0.000 1.217 56 L HN 0.643 nan 8.230 nan 0.000 0.420 57 S N 4.586 120.368 115.700 0.135 0.000 2.532 57 S HA 0.896 5.366 4.470 -0.000 0.000 0.301 57 S C -1.429 173.260 174.600 0.148 0.000 1.083 57 S CA -0.398 57.815 58.200 0.020 0.000 1.025 57 S CB 1.526 64.747 63.200 0.035 0.000 1.056 57 S HN 0.624 nan 8.310 nan 0.000 0.494 58 Y N -1.909 118.441 120.300 0.084 0.000 2.702 58 Y HA 0.718 5.268 4.550 -0.000 0.000 0.336 58 Y C -1.804 174.193 175.900 0.162 0.000 1.203 58 Y CA -1.378 56.795 58.100 0.121 0.000 1.072 58 Y CB 0.372 38.886 38.460 0.089 0.000 1.327 58 Y HN 0.363 nan 8.280 nan 0.000 0.456 59 V N 2.746 122.885 119.914 0.376 0.000 2.680 59 V HA 0.729 4.849 4.120 -0.000 0.000 0.309 59 V C -1.204 175.149 176.094 0.432 0.000 1.052 59 V CA -0.760 61.716 62.300 0.294 0.000 0.908 59 V CB 1.532 33.501 31.823 0.242 0.000 1.001 59 V HN 0.956 nan 8.190 nan 0.000 0.431 60 Y N 0.675 121.080 120.300 0.176 0.000 2.638 60 Y HA 0.670 5.220 4.550 -0.000 0.000 0.335 60 Y C -0.763 175.214 175.900 0.128 0.000 1.155 60 Y CA -1.513 56.679 58.100 0.153 0.000 1.046 60 Y CB 1.320 39.891 38.460 0.184 0.000 1.303 60 Y HN 0.558 nan 8.280 nan 0.000 0.460 61 E N 1.541 121.807 120.200 0.109 0.000 2.089 61 E HA 0.107 4.457 4.350 -0.000 0.000 0.284 61 E C -0.106 176.491 176.600 -0.006 0.000 1.023 61 E CA -0.285 56.089 56.400 -0.043 0.000 0.819 61 E CB 0.445 30.132 29.700 -0.021 0.000 1.076 61 E HN 0.948 nan 8.360 nan 0.000 0.396 62 H N 2.223 121.245 119.070 -0.079 0.000 2.456 62 H HA -0.041 4.515 4.556 -0.000 0.000 0.296 62 H C 0.952 176.345 175.328 0.109 0.000 1.079 62 H CA 1.014 57.104 56.048 0.070 0.000 1.322 62 H CB 0.186 29.954 29.762 0.009 0.000 1.388 62 H HN 0.463 nan 8.280 nan 0.000 0.538 63 E N 1.210 121.183 120.200 -0.379 0.000 2.418 63 E HA -0.033 4.317 4.350 -0.000 0.000 0.197 63 E C 0.063 176.652 176.600 -0.019 0.000 1.026 63 E CA 0.220 56.528 56.400 -0.154 0.000 0.862 63 E CB 0.113 29.668 29.700 -0.242 0.000 0.799 63 E HN 0.567 nan 8.360 nan 0.000 0.518 64 K N 2.023 122.434 120.400 0.019 0.000 2.237 64 K HA 0.111 4.430 4.320 -0.000 0.000 0.283 64 K C 0.927 177.578 176.600 0.084 0.000 1.080 64 K CA -0.230 56.091 56.287 0.057 0.000 0.965 64 K CB 0.569 33.115 32.500 0.077 0.000 1.098 64 K HN -0.092 nan 8.250 nan 0.000 0.434 65 R N 1.701 122.238 120.500 0.061 0.000 2.073 65 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 65 R C 1.472 177.805 176.300 0.056 0.000 1.134 65 R CA 1.621 57.760 56.100 0.064 0.000 0.952 65 R CB -0.357 29.971 30.300 0.046 0.000 0.850 65 R HN 0.658 nan 8.270 nan 0.000 0.433 66 D N 0.270 120.694 120.400 0.041 0.000 2.144 66 D HA -0.116 4.523 4.640 -0.000 0.000 0.200 66 D C 1.853 178.168 176.300 0.024 0.000 0.978 66 D CA 0.476 54.492 54.000 0.027 0.000 0.833 66 D CB 0.009 40.819 40.800 0.018 0.000 0.961 66 D HN 0.030 nan 8.370 nan 0.000 0.470 67 L N 0.629 121.872 121.223 0.034 0.000 1.994 67 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 67 L C 2.180 179.046 176.870 -0.007 0.000 1.071 67 L CA 2.331 57.181 54.840 0.017 0.000 0.745 67 L CB -1.174 40.920 42.059 0.058 0.000 0.892 67 L HN 0.059 nan 8.230 nan 0.000 0.431 68 A N -1.363 121.497 122.820 0.066 0.000 1.908 68 A HA -0.245 4.074 4.320 -0.000 0.000 0.218 68 A C 2.537 180.147 177.584 0.044 0.000 1.181 68 A CA 2.109 54.195 52.037 0.081 0.000 0.627 68 A CB -1.269 17.880 19.000 0.249 0.000 0.818 68 A HN 0.612 nan 8.150 nan 0.000 0.445 69 S N -0.510 115.219 115.700 0.048 0.000 2.359 69 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 69 S C 2.198 176.811 174.600 0.022 0.000 1.035 69 S CA 1.695 59.916 58.200 0.035 0.000 1.018 69 S CB -0.351 62.866 63.200 0.028 0.000 0.876 69 S HN 0.610 nan 8.310 nan 0.000 0.448 70 R N 0.204 120.706 120.500 0.004 0.000 2.073 70 R HA 0.034 4.373 4.340 -0.000 0.000 0.234 70 R C 2.386 178.684 176.300 -0.004 0.000 1.134 70 R CA 1.845 57.943 56.100 -0.003 0.000 0.952 70 R CB -0.534 29.755 30.300 -0.018 0.000 0.850 70 R HN 0.481 nan 8.270 nan 0.000 0.433 71 I N -0.289 120.245 120.570 -0.060 0.000 2.099 71 I HA -0.301 3.869 4.170 -0.000 0.000 0.239 71 I C 2.427 178.569 176.117 0.042 0.000 1.066 71 I CA 1.338 62.578 61.300 -0.100 0.000 1.324 71 I CB -0.366 37.454 38.000 -0.299 0.000 1.037 71 I HN 0.078 nan 8.210 nan 0.000 0.401 72 V N -0.609 119.353 119.914 0.080 0.000 2.548 72 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 72 V C 2.584 178.826 176.094 0.247 0.000 1.055 72 V CA 2.266 64.685 62.300 0.198 0.000 1.065 72 V CB 0.149 32.087 31.823 0.192 0.000 0.681 72 V HN 0.477 nan 8.190 nan 0.000 0.462 73 S N -0.632 115.153 115.700 0.142 0.000 2.359 73 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 73 S C 2.037 176.739 174.600 0.170 0.000 1.035 73 S CA 2.509 60.785 58.200 0.126 0.000 1.018 73 S CB -0.529 62.704 63.200 0.055 0.000 0.876 73 S HN 0.767 nan 8.310 nan 0.000 0.448 74 T N 2.132 116.789 114.554 0.171 0.000 2.746 74 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 74 T C 1.946 176.852 174.700 0.343 0.000 1.039 74 T CA 1.515 63.763 62.100 0.247 0.000 1.142 74 T CB -0.352 68.682 68.868 0.277 0.000 0.866 74 T HN 0.536 nan 8.240 nan 0.000 0.444 75 Q N -0.219 119.806 119.800 0.375 0.000 2.119 75 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 75 Q C 2.256 178.355 176.000 0.166 0.000 0.972 75 Q CA 1.059 57.100 55.803 0.397 0.000 0.847 75 Q CB -0.144 28.818 28.738 0.372 0.000 0.903 75 Q HN 0.664 nan 8.270 nan 0.000 0.433 76 H N -1.102 118.059 119.070 0.152 0.000 2.428 76 H HA -0.101 4.454 4.556 -0.000 0.000 0.296 76 H C 1.975 177.359 175.328 0.094 0.000 1.062 76 H CA 1.429 57.550 56.048 0.122 0.000 1.350 76 H CB 0.120 29.929 29.762 0.078 0.000 1.403 76 H HN 0.379 nan 8.280 nan 0.000 0.533 77 H N 0.387 119.467 119.070 0.017 0.000 2.387 77 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 77 H C 0.845 175.909 175.328 -0.441 0.000 1.099 77 H CA 1.411 57.337 56.048 -0.204 0.000 1.315 77 H CB 0.086 29.652 29.762 -0.327 0.000 1.380 77 H HN 0.296 nan 8.280 nan 0.000 0.513 78 H N -0.438 118.442 119.070 -0.317 0.000 2.524 78 H HA 0.052 4.608 4.556 -0.000 0.000 0.297 78 H C 1.032 176.067 175.328 -0.488 0.000 1.115 78 H CA 0.605 56.279 56.048 -0.623 0.000 1.027 78 H CB -0.371 28.623 29.762 -1.280 0.000 1.591 78 H HN 0.794 nan 8.280 nan 0.000 0.543 79 H N 0.278 119.224 119.070 -0.206 0.000 2.457 79 H HA -0.138 4.418 4.556 -0.000 0.000 0.297 79 H C 1.472 176.743 175.328 -0.095 0.000 1.092 79 H CA 1.600 57.561 56.048 -0.145 0.000 1.309 79 H CB 0.073 29.742 29.762 -0.156 0.000 1.382 79 H HN 0.280 nan 8.280 nan 0.000 0.535 80 D N 1.310 121.301 120.400 -0.682 0.000 2.310 80 D HA -0.147 4.493 4.640 -0.000 0.000 0.212 80 D C 1.550 177.745 176.300 -0.175 0.000 0.965 80 D CA 0.728 54.493 54.000 -0.393 0.000 0.879 80 D CB -0.276 40.268 40.800 -0.427 0.000 0.921 80 D HN 0.555 nan 8.370 nan 0.000 0.510 81 L N 0.609 121.750 121.223 -0.136 0.000 2.607 81 L HA 0.113 4.452 4.340 -0.000 0.000 0.228 81 L C 0.733 177.678 176.870 0.125 0.000 1.123 81 L CA -0.127 54.707 54.840 -0.010 0.000 0.890 81 L CB 0.076 42.146 42.059 0.018 0.000 1.103 81 L HN -0.021 nan 8.230 nan 0.000 0.468 82 S N -1.265 114.505 115.700 0.117 0.000 2.442 82 S HA 0.442 4.912 4.470 -0.000 0.000 0.297 82 S C 0.652 175.320 174.600 0.114 0.000 1.131 82 S CA -0.794 57.513 58.200 0.178 0.000 1.092 82 S CB 2.244 65.559 63.200 0.192 0.000 0.998 82 S HN -0.102 nan 8.310 nan 0.000 0.478 83 V N 2.468 122.456 119.914 0.125 0.000 2.326 83 V HA 0.536 4.655 4.120 -0.000 0.000 0.237 83 V C 1.196 177.351 176.094 0.102 0.000 1.044 83 V CA 1.400 63.772 62.300 0.119 0.000 1.035 83 V CB -0.915 31.009 31.823 0.167 0.000 0.675 83 V HN 1.196 nan 8.190 nan 0.000 0.470 84 A N -1.332 121.549 122.820 0.102 0.000 2.586 84 A HA 0.672 4.991 4.320 -0.000 0.000 0.291 84 A C -0.830 176.805 177.584 0.086 0.000 1.062 84 A CA -0.294 51.794 52.037 0.085 0.000 0.666 84 A CB 1.413 20.454 19.000 0.069 0.000 1.281 84 A HN 0.133 nan 8.150 nan 0.000 0.421 85 T N 1.104 115.707 114.554 0.082 0.000 2.848 85 T HA 0.551 4.901 4.350 -0.000 0.000 0.285 85 T C -1.153 173.586 174.700 0.064 0.000 0.995 85 T CA -0.314 61.834 62.100 0.080 0.000 0.970 85 T CB 1.264 70.205 68.868 0.121 0.000 0.976 85 T HN 0.915 nan 8.240 nan 0.000 0.441 86 L N 3.629 124.871 121.223 0.031 0.000 2.275 86 L HA 0.560 4.900 4.340 -0.000 0.000 0.288 86 L C -0.640 176.237 176.870 0.012 0.000 1.046 86 L CA -0.378 54.471 54.840 0.016 0.000 0.805 86 L CB 0.592 42.641 42.059 -0.017 0.000 1.193 86 L HN 0.776 nan 8.230 nan 0.000 0.426 87 H N 3.623 122.645 119.070 -0.079 0.000 2.481 87 H HA 0.759 5.315 4.556 -0.000 0.000 0.333 87 H C -1.483 173.689 175.328 -0.260 0.000 1.066 87 H CA -0.675 55.299 56.048 -0.124 0.000 1.209 87 H CB 1.492 31.215 29.762 -0.066 0.000 1.445 87 H HN 0.489 nan 8.280 nan 0.000 0.488 88 V N 5.415 125.115 119.914 -0.357 0.000 2.656 88 V HA 0.159 4.279 4.120 -0.000 0.000 0.307 88 V C -0.583 175.282 176.094 -0.381 0.000 1.051 88 V CA -0.993 61.100 62.300 -0.346 0.000 0.893 88 V CB 1.696 33.397 31.823 -0.203 0.000 0.999 88 V HN 0.857 nan 8.190 nan 0.000 0.426 89 H N 4.999 124.075 119.070 0.011 0.000 2.800 89 H HA 0.396 4.952 4.556 -0.000 0.000 0.291 89 H C 0.795 176.104 175.328 -0.031 0.000 1.076 89 H CA -0.163 55.881 56.048 -0.007 0.000 1.452 89 H CB 1.391 31.166 29.762 0.022 0.000 1.461 89 H HN 0.534 nan 8.280 nan 0.000 0.488 90 I N 2.405 123.000 120.570 0.040 0.000 2.277 90 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 90 I C 0.603 176.748 176.117 0.048 0.000 1.094 90 I CA 1.041 62.349 61.300 0.014 0.000 1.393 90 I CB 0.199 38.191 38.000 -0.014 0.000 1.078 90 I HN 0.579 nan 8.210 nan 0.000 0.417 91 N N -2.344 116.400 118.700 0.072 0.000 3.449 91 N HA 0.017 4.757 4.740 -0.000 0.000 0.312 91 N C 0.469 176.057 175.510 0.130 0.000 1.582 91 N CA -0.605 52.500 53.050 0.093 0.000 0.850 91 N CB 0.222 38.757 38.487 0.078 0.000 1.822 91 N HN -0.048 nan 8.380 nan 0.000 0.577 92 H N -1.349 117.755 119.070 0.057 0.000 2.422 92 H HA 0.026 4.582 4.556 -0.000 0.000 0.298 92 H C 0.103 175.518 175.328 0.145 0.000 1.098 92 H CA 2.288 58.383 56.048 0.078 0.000 1.315 92 H CB 0.118 29.908 29.762 0.048 0.000 1.382 92 H HN 0.526 nan 8.280 nan 0.000 0.523 93 D N -0.562 119.895 120.400 0.096 0.000 2.324 93 D HA 0.015 4.655 4.640 -0.000 0.000 0.212 93 D C -0.225 176.065 176.300 -0.017 0.000 0.984 93 D CA 0.372 54.355 54.000 -0.029 0.000 0.885 93 D CB 0.319 41.129 40.800 0.017 0.000 0.996 93 D HN 0.361 nan 8.370 nan 0.000 0.505 94 D N 0.232 120.659 120.400 0.046 0.000 2.256 94 D HA 0.280 4.920 4.640 -0.000 0.000 0.246 94 D C -0.366 175.913 176.300 -0.035 0.000 1.042 94 D CA -0.300 53.697 54.000 -0.006 0.000 0.841 94 D CB 2.160 42.965 40.800 0.010 0.000 1.223 94 D HN -0.038 nan 8.370 nan 0.000 0.470 95 C N 1.648 120.816 119.300 -0.219 0.000 2.411 95 C HA 0.610 5.069 4.460 -0.000 0.000 0.330 95 C C -0.253 174.526 174.990 -0.352 0.000 1.224 95 C CA -0.823 57.966 59.018 -0.382 0.000 1.770 95 C CB 0.868 28.199 27.740 -0.681 0.000 2.297 95 C HN 0.502 nan 8.230 nan 0.000 0.507 96 L N 2.884 123.870 121.223 -0.394 0.000 2.305 96 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 96 L C -0.368 176.256 176.870 -0.409 0.000 1.013 96 L CA 0.381 55.042 54.840 -0.298 0.000 0.819 96 L CB 0.675 42.602 42.059 -0.221 0.000 1.227 96 L HN 0.726 nan 8.230 nan 0.000 0.417 97 E N 5.364 125.301 120.200 -0.438 0.000 2.199 97 E HA 0.519 4.868 4.350 -0.000 0.000 0.269 97 E C -1.272 175.035 176.600 -0.489 0.000 0.899 97 E CA -0.594 55.531 56.400 -0.458 0.000 0.772 97 E CB 2.464 31.906 29.700 -0.430 0.000 1.155 97 E HN 0.525 nan 8.360 nan 0.000 0.408 98 I N 2.243 122.668 120.570 -0.241 0.000 2.411 98 I HA 0.370 4.540 4.170 -0.000 0.000 0.284 98 I C -0.491 175.597 176.117 -0.048 0.000 1.012 98 I CA -0.416 60.798 61.300 -0.142 0.000 1.119 98 I CB 1.723 39.671 38.000 -0.087 0.000 1.261 98 I HN 0.428 nan 8.210 nan 0.000 0.448 99 A N 6.345 129.165 122.820 -0.001 0.000 2.288 99 A HA 0.761 5.081 4.320 -0.000 0.000 0.320 99 A C -0.404 177.219 177.584 0.066 0.000 1.217 99 A CA -0.551 51.524 52.037 0.062 0.000 0.840 99 A CB 0.920 19.985 19.000 0.108 0.000 1.179 99 A HN 0.432 nan 8.150 nan 0.000 0.504 100 V N 4.248 124.216 119.914 0.089 0.000 2.461 100 V HA 0.338 4.458 4.120 -0.000 0.000 0.275 100 V C 0.100 176.282 176.094 0.146 0.000 1.047 100 V CA 0.056 62.431 62.300 0.125 0.000 0.955 100 V CB 0.638 32.546 31.823 0.143 0.000 0.988 100 V HN 0.741 nan 8.190 nan 0.000 0.471 101 L N 4.566 125.873 121.223 0.141 0.000 2.319 101 L HA 0.756 5.096 4.340 -0.000 0.000 0.267 101 L C -0.304 176.580 176.870 0.024 0.000 1.011 101 L CA -0.812 54.093 54.840 0.110 0.000 0.818 101 L CB 1.922 44.026 42.059 0.075 0.000 1.316 101 L HN 0.547 nan 8.230 nan 0.000 0.432 102 K N 0.549 120.895 120.400 -0.091 0.000 2.550 102 K HA 0.714 5.034 4.320 -0.000 0.000 0.252 102 K C -0.809 175.645 176.600 -0.243 0.000 0.943 102 K CA -0.118 55.932 56.287 -0.395 0.000 0.806 102 K CB 2.340 34.510 32.500 -0.550 0.000 1.289 102 K HN 0.850 nan 8.250 nan 0.000 0.435 103 G N 2.368 111.014 108.800 -0.256 0.000 2.332 103 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.265 103 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.265 103 G C -1.701 173.142 174.900 -0.095 0.000 1.329 103 G CA -0.705 44.307 45.100 -0.147 0.000 0.949 103 G HN 0.695 nan 8.290 nan 0.000 0.476 104 D N 0.420 120.787 120.400 -0.054 0.000 2.458 104 D HA 0.310 4.950 4.640 -0.000 0.000 0.243 104 D C 2.036 178.329 176.300 -0.012 0.000 1.146 104 D CA -0.087 53.897 54.000 -0.026 0.000 0.877 104 D CB 0.473 41.266 40.800 -0.012 0.000 1.176 104 D HN 0.312 nan 8.370 nan 0.000 0.461 105 M N 3.180 122.775 119.600 -0.009 0.000 2.213 105 M HA -0.021 4.459 4.480 -0.000 0.000 0.263 105 M C 2.053 178.352 176.300 -0.001 0.000 1.062 105 M CA 1.192 56.487 55.300 -0.008 0.000 1.105 105 M CB -1.178 31.417 32.600 -0.008 0.000 1.385 105 M HN 0.653 nan 8.290 nan 0.000 0.417 106 G N 0.685 109.499 108.800 0.022 0.000 2.433 106 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 106 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 106 G C 1.141 176.126 174.900 0.141 0.000 1.186 106 G CA 0.945 46.087 45.100 0.069 0.000 0.779 106 G HN 0.356 nan 8.290 nan 0.000 0.543 107 D N 0.224 120.685 120.400 0.103 0.000 2.123 107 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 107 D C 2.779 179.129 176.300 0.084 0.000 0.992 107 D CA 0.869 54.923 54.000 0.089 0.000 0.833 107 D CB -0.579 40.235 40.800 0.024 0.000 0.954 107 D HN 0.188 nan 8.370 nan 0.000 0.455 108 V N 0.991 120.942 119.914 0.062 0.000 2.295 108 V HA -0.262 3.857 4.120 -0.000 0.000 0.246 108 V C 2.521 178.627 176.094 0.020 0.000 1.049 108 V CA 1.658 64.004 62.300 0.077 0.000 1.024 108 V CB -0.511 31.328 31.823 0.027 0.000 0.648 108 V HN 0.214 nan 8.190 nan 0.000 0.447 109 Q N -1.221 118.562 119.800 -0.029 0.000 2.084 109 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 109 Q C 2.320 178.250 176.000 -0.116 0.000 0.978 109 Q CA 1.562 57.301 55.803 -0.107 0.000 0.844 109 Q CB -0.232 28.407 28.738 -0.164 0.000 0.898 109 Q HN 0.704 nan 8.270 nan 0.000 0.426 110 H N -0.545 118.518 119.070 -0.012 0.000 2.387 110 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 110 H C 1.822 177.163 175.328 0.022 0.000 1.090 110 H CA 1.265 57.311 56.048 -0.003 0.000 1.332 110 H CB -0.300 29.461 29.762 -0.001 0.000 1.386 110 H HN 0.328 nan 8.280 nan 0.000 0.516 111 F N 1.181 121.072 119.950 -0.099 0.000 2.113 111 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 111 F C 2.612 178.349 175.800 -0.104 0.000 1.103 111 F CA 0.985 58.847 58.000 -0.229 0.000 1.248 111 F CB -0.008 38.761 39.000 -0.385 0.000 0.999 111 F HN 0.102 nan 8.300 nan 0.000 0.475 112 A N -0.001 122.665 122.820 -0.257 0.000 1.902 112 A HA -0.279 4.040 4.320 -0.000 0.000 0.217 112 A C 1.721 179.198 177.584 -0.179 0.000 1.181 112 A CA 2.090 53.926 52.037 -0.334 0.000 0.623 112 A CB -1.190 17.659 19.000 -0.252 0.000 0.818 112 A HN 0.571 nan 8.150 nan 0.000 0.443 113 D N -0.237 120.103 120.400 -0.100 0.000 2.144 113 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 113 D C 1.188 177.469 176.300 -0.032 0.000 0.984 113 D CA 1.462 55.423 54.000 -0.065 0.000 0.834 113 D CB -0.133 40.637 40.800 -0.049 0.000 0.955 113 D HN 0.362 nan 8.370 nan 0.000 0.465 114 D N -0.634 119.777 120.400 0.020 0.000 2.178 114 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 114 D C 2.186 178.479 176.300 -0.012 0.000 0.980 114 D CA 0.499 54.528 54.000 0.049 0.000 0.842 114 D CB -0.109 40.782 40.800 0.151 0.000 0.948 114 D HN 0.184 nan 8.370 nan 0.000 0.472 115 V N 0.871 120.734 119.914 -0.086 0.000 2.283 115 V HA -0.154 3.966 4.120 -0.000 0.000 0.243 115 V C 2.474 178.430 176.094 -0.231 0.000 1.039 115 V CA 0.989 63.163 62.300 -0.210 0.000 1.016 115 V CB -0.271 31.324 31.823 -0.380 0.000 0.650 115 V HN 0.154 nan 8.190 nan 0.000 0.449 116 I N 0.672 121.131 120.570 -0.184 0.000 2.493 116 I HA -0.172 3.998 4.170 -0.000 0.000 0.254 116 I C 2.459 178.525 176.117 -0.084 0.000 1.160 116 I CA 1.285 62.508 61.300 -0.129 0.000 1.445 116 I CB -0.435 37.515 38.000 -0.083 0.000 1.086 116 I HN 0.276 nan 8.210 nan 0.000 0.433 117 A N -0.412 122.367 122.820 -0.069 0.000 2.168 117 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 117 A C 1.200 178.759 177.584 -0.042 0.000 1.152 117 A CA 0.356 52.368 52.037 -0.042 0.000 0.716 117 A CB -0.348 18.637 19.000 -0.024 0.000 0.794 117 A HN 0.294 nan 8.150 nan 0.000 0.465 118 Q N 0.315 120.078 119.800 -0.063 0.000 2.300 118 Q HA 0.154 4.494 4.340 -0.000 0.000 0.280 118 Q C 0.472 176.449 176.000 -0.040 0.000 1.033 118 Q CA 0.241 56.011 55.803 -0.056 0.000 0.903 118 Q CB 0.252 28.937 28.738 -0.087 0.000 1.195 118 Q HN 0.491 nan 8.270 nan 0.000 0.386 119 R N 1.638 122.125 120.500 -0.022 0.000 2.458 119 R HA 0.178 4.518 4.340 -0.000 0.000 0.303 119 R C 0.541 176.842 176.300 0.001 0.000 1.013 119 R CA 1.274 57.368 56.100 -0.010 0.000 1.026 119 R CB -0.328 29.970 30.300 -0.004 0.000 0.948 119 R HN 0.908 nan 8.270 nan 0.000 0.417 120 G N 2.499 111.306 108.800 0.011 0.000 2.218 120 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 120 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 120 G C -0.146 174.795 174.900 0.069 0.000 0.994 120 G CA -0.079 45.045 45.100 0.040 0.000 0.637 120 G HN 0.544 nan 8.290 nan 0.000 0.505 121 V N 1.960 121.893 119.914 0.032 0.000 2.508 121 V HA 0.550 4.670 4.120 -0.000 0.000 0.281 121 V C 0.869 176.995 176.094 0.054 0.000 1.041 121 V CA 0.252 62.584 62.300 0.054 0.000 1.016 121 V CB 0.918 32.705 31.823 -0.060 0.000 0.984 121 V HN 0.444 nan 8.190 nan 0.000 0.478 122 R N 2.834 123.397 120.500 0.105 0.000 2.832 122 R HA 0.585 4.924 4.340 -0.000 0.000 0.271 122 R C 0.217 176.565 176.300 0.080 0.000 0.996 122 R CA -0.885 55.206 56.100 -0.015 0.000 0.977 122 R CB 0.827 31.084 30.300 -0.073 0.000 1.168 122 R HN 0.803 nan 8.270 nan 0.000 0.482 123 H N -1.251 117.874 119.070 0.092 0.000 2.776 123 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 123 H C 0.166 175.574 175.328 0.132 0.000 1.161 123 H CA 0.834 56.937 56.048 0.091 0.000 1.147 123 H CB -1.509 28.294 29.762 0.068 0.000 1.366 123 H HN 0.872 nan 8.280 nan 0.000 0.397 124 G N 0.363 109.278 108.800 0.192 0.000 2.365 124 G HA2 0.278 4.238 3.960 -0.000 0.000 0.249 124 G HA3 0.278 4.238 3.960 -0.000 0.000 0.249 124 G C -0.204 174.810 174.900 0.191 0.000 1.288 124 G CA 0.053 45.268 45.100 0.191 0.000 0.887 124 G HN 0.539 nan 8.290 nan 0.000 0.524 125 H N 1.987 121.111 119.070 0.089 0.000 2.954 125 H HA 0.444 5.000 4.556 -0.001 0.000 0.361 125 H C -1.907 173.440 175.328 0.033 0.000 1.122 125 H CA -0.756 55.322 56.048 0.050 0.000 1.217 125 H CB 2.222 32.011 29.762 0.044 0.000 1.776 125 H HN 0.428 nan 8.280 nan 0.000 0.533 126 L N 4.477 125.351 121.223 -0.583 0.000 2.376 126 L HA 0.328 4.668 4.340 -0.000 0.000 0.275 126 L C -0.674 175.949 176.870 -0.412 0.000 0.987 126 L CA -0.291 54.352 54.840 -0.329 0.000 0.828 126 L CB 1.773 43.701 42.059 -0.218 0.000 1.249 126 L HN 0.697 nan 8.230 nan 0.000 0.409 127 Q N 4.871 124.619 119.800 -0.086 0.000 2.400 127 Q HA 0.400 4.740 4.340 -0.000 0.000 0.255 127 Q C -1.352 174.657 176.000 0.015 0.000 1.008 127 Q CA -0.584 55.236 55.803 0.028 0.000 0.841 127 Q CB 0.928 29.763 28.738 0.161 0.000 1.220 127 Q HN 0.818 nan 8.270 nan 0.000 0.474 128 C N 4.827 124.124 119.300 -0.006 0.000 2.514 128 C HA 0.362 4.822 4.460 -0.000 0.000 0.392 128 C C 0.243 175.257 174.990 0.040 0.000 1.294 128 C CA -0.472 58.553 59.018 0.011 0.000 1.957 128 C CB -0.480 27.253 27.740 -0.012 0.000 2.541 128 C HN 0.774 nan 8.230 nan 0.000 0.569 129 L N 5.673 126.939 121.223 0.072 0.000 2.495 129 L HA 0.286 4.626 4.340 -0.000 0.000 0.248 129 L C -2.188 174.746 176.870 0.106 0.000 1.229 129 L CA -1.279 53.614 54.840 0.090 0.000 0.942 129 L CB 0.417 42.546 42.059 0.116 0.000 1.242 129 L HN 0.442 nan 8.230 nan 0.000 0.484 130 P HA -0.009 nan 4.420 nan 0.000 0.272 130 P C -0.304 177.039 177.300 0.070 0.000 1.223 130 P CA -0.347 62.788 63.100 0.057 0.000 0.784 130 P CB 0.714 32.433 31.700 0.031 0.000 0.923 131 K N 2.416 122.857 120.400 0.069 0.000 2.491 131 K HA -0.039 4.281 4.320 -0.000 0.000 0.279 131 K C 0.155 176.784 176.600 0.049 0.000 1.026 131 K CA 0.547 56.877 56.287 0.072 0.000 1.070 131 K CB 0.208 32.741 32.500 0.056 0.000 0.887 131 K HN 0.416 nan 8.250 nan 0.000 0.481 132 E N 0.000 120.228 120.200 0.047 0.000 2.725 132 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 132 E CA 0.000 56.419 56.400 0.031 0.000 0.976 132 E CB 0.000 29.715 29.700 0.025 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440