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 2rkz_1_D DATA FIRST_RESID 62 DATA SEQUENCE AEETcFDKYT GNTYRVGDTY ERPKDSMIWD cTcIGAGRGR IScTIANRcH DATA SEQUENCE EGGQSYKIGD TWRRPHXXXX YMLEcVcLGN GKGEWTcKPI 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 62 A HA 0.000 nan 4.320 nan 0.000 0.244 62 A C 0.000 177.592 177.584 0.014 0.000 1.274 62 A CA 0.000 52.043 52.037 0.010 0.000 0.836 62 A CB 0.000 19.005 19.000 0.009 0.000 0.831 63 E N 0.928 121.136 120.200 0.014 0.000 2.176 63 E HA 0.480 4.881 4.350 0.084 0.000 0.267 63 E C -0.825 175.789 176.600 0.023 0.000 0.893 63 E CA -0.414 55.998 56.400 0.019 0.000 0.761 63 E CB 1.202 30.914 29.700 0.019 0.000 1.133 63 E HN 0.408 nan 8.360 nan 0.000 0.409 64 E N 2.560 122.779 120.200 0.031 0.000 2.248 64 E HA 0.321 4.722 4.350 0.084 0.000 0.272 64 E C -0.949 175.681 176.600 0.050 0.000 1.008 64 E CA -0.500 55.922 56.400 0.037 0.000 0.856 64 E CB 1.225 30.948 29.700 0.038 0.000 1.120 64 E HN 0.563 nan 8.360 nan 0.000 0.397 65 T N -0.498 114.091 114.554 0.058 0.000 2.932 65 T HA 0.550 4.951 4.350 0.084 0.000 0.289 65 T C -0.238 174.533 174.700 0.118 0.000 1.039 65 T CA -0.858 61.291 62.100 0.083 0.000 1.024 65 T CB 0.953 69.859 68.868 0.064 0.000 1.090 65 T HN 0.454 nan 8.240 nan 0.000 0.496 66 c N 1.670 120.372 118.600 0.170 0.000 2.366 66 c HA 0.785 5.406 4.570 0.084 0.000 0.345 66 c C -0.471 173.790 174.090 0.285 0.000 1.209 66 c CA -0.795 55.663 56.329 0.214 0.000 2.050 66 c CB -0.014 42.629 42.510 0.222 0.000 2.359 66 c HN 0.864 nan 8.230 nan 0.000 0.527 67 F N 2.333 122.348 119.950 0.108 0.000 2.507 67 F HA 0.440 5.017 4.527 0.084 0.000 0.325 67 F C -0.320 175.553 175.800 0.120 0.000 1.116 67 F CA -0.429 57.620 58.000 0.080 0.000 0.930 67 F CB 0.850 39.858 39.000 0.013 0.000 1.146 67 F HN 0.569 nan 8.300 nan 0.000 0.447 68 D N 6.442 126.414 120.400 -0.713 0.000 2.441 68 D HA 0.161 4.852 4.640 0.084 0.000 0.231 68 D C 0.845 176.696 176.300 -0.748 0.000 1.073 68 D CA -0.115 53.626 54.000 -0.432 0.000 0.850 68 D CB 1.434 42.211 40.800 -0.039 0.000 1.062 68 D HN 0.688 nan 8.370 nan 0.000 0.524 69 K N 2.575 122.675 120.400 -0.499 0.000 2.090 69 K HA -0.262 4.109 4.320 0.084 0.000 0.218 69 K C 1.185 177.542 176.600 -0.404 0.000 1.055 69 K CA 1.912 57.949 56.287 -0.416 0.000 0.941 69 K CB -0.018 32.124 32.500 -0.596 0.000 0.722 69 K HN 0.561 nan 8.250 nan 0.000 0.458 70 Y N -0.374 119.864 120.300 -0.104 0.000 2.269 70 Y HA -0.122 4.476 4.550 0.080 0.000 0.294 70 Y C 2.767 178.649 175.900 -0.031 0.000 1.120 70 Y CA 1.413 59.486 58.100 -0.046 0.000 1.159 70 Y CB -0.463 37.977 38.460 -0.033 0.000 1.024 70 Y HN 0.259 nan 8.280 nan 0.000 0.532 71 T N -3.782 110.834 114.554 0.104 0.000 2.985 71 T HA 0.180 4.581 4.350 0.084 0.000 0.266 71 T C 1.920 176.588 174.700 -0.053 0.000 1.076 71 T CA 0.732 62.865 62.100 0.055 0.000 1.135 71 T CB -0.528 68.405 68.868 0.108 0.000 0.890 71 T HN 0.502 nan 8.240 nan 0.000 0.480 72 G N 1.525 110.213 108.800 -0.186 0.000 2.155 72 G HA2 -0.232 3.779 3.960 0.084 0.000 0.257 72 G HA3 -0.232 3.779 3.960 0.084 0.000 0.257 72 G C -0.106 174.680 174.900 -0.191 0.000 0.983 72 G CA 0.081 45.077 45.100 -0.174 0.000 0.676 72 G HN 0.647 nan 8.290 nan 0.000 0.528 73 N N -0.160 118.313 118.700 -0.379 0.000 2.443 73 N HA 0.675 5.466 4.740 0.084 0.000 0.293 73 N C -0.053 175.100 175.510 -0.594 0.000 1.159 73 N CA -0.062 52.725 53.050 -0.439 0.000 0.904 73 N CB 1.341 39.483 38.487 -0.575 0.000 1.214 73 N HN 0.092 nan 8.380 nan 0.000 0.513 74 T N 0.991 115.227 114.554 -0.530 0.000 2.902 74 T HA 0.567 4.968 4.350 0.084 0.000 0.283 74 T C -0.907 173.362 174.700 -0.720 0.000 1.009 74 T CA -0.152 61.741 62.100 -0.344 0.000 1.051 74 T CB 0.439 69.264 68.868 -0.072 0.000 0.999 74 T HN 0.225 nan 8.240 nan 0.000 0.474 75 Y N 0.198 120.470 120.300 -0.047 0.000 2.553 75 Y HA 0.554 5.138 4.550 0.057 0.000 0.347 75 Y C 0.530 176.432 175.900 0.003 0.000 1.019 75 Y CA -1.274 56.790 58.100 -0.059 0.000 1.032 75 Y CB 1.650 40.043 38.460 -0.111 0.000 1.284 75 Y HN 0.384 nan 8.280 nan 0.000 0.466 76 R N 0.388 120.990 120.500 0.170 0.000 2.532 76 R HA 0.566 4.956 4.340 0.084 0.000 0.272 76 R C -0.954 175.425 176.300 0.133 0.000 1.032 76 R CA -0.992 55.178 56.100 0.117 0.000 1.089 76 R CB 1.122 31.470 30.300 0.080 0.000 1.098 76 R HN 0.399 nan 8.270 nan 0.000 0.526 77 V N 2.154 122.126 119.914 0.097 0.000 2.617 77 V HA 0.057 4.228 4.120 0.084 0.000 0.304 77 V C 1.418 177.560 176.094 0.080 0.000 1.040 77 V CA 2.004 64.355 62.300 0.085 0.000 1.149 77 V CB 0.686 32.546 31.823 0.062 0.000 0.914 77 V HN 1.148 nan 8.190 nan 0.000 0.487 78 G N 3.850 112.697 108.800 0.078 0.000 2.234 78 G HA2 -0.194 3.816 3.960 0.084 0.000 0.235 78 G HA3 -0.194 3.816 3.960 0.084 0.000 0.235 78 G C -0.032 174.920 174.900 0.087 0.000 0.997 78 G CA 0.026 45.166 45.100 0.068 0.000 0.623 78 G HN 0.679 nan 8.290 nan 0.000 0.514 79 D N 2.044 122.521 120.400 0.129 0.000 2.455 79 D HA 0.471 5.162 4.640 0.084 0.000 0.241 79 D C 0.947 177.344 176.300 0.161 0.000 1.138 79 D CA 1.319 55.422 54.000 0.172 0.000 0.877 79 D CB 1.122 42.091 40.800 0.282 0.000 1.187 79 D HN 0.518 nan 8.370 nan 0.000 0.451 80 T N -0.008 114.629 114.554 0.138 0.000 2.797 80 T HA 0.688 5.089 4.350 0.084 0.000 0.279 80 T C -0.448 174.329 174.700 0.129 0.000 0.991 80 T CA -0.873 61.263 62.100 0.059 0.000 0.979 80 T CB 0.817 69.697 68.868 0.019 0.000 0.943 80 T HN 0.421 nan 8.240 nan 0.000 0.444 81 Y N -0.826 119.417 120.300 -0.096 0.000 2.705 81 Y HA 0.734 5.310 4.550 0.044 0.000 0.332 81 Y C -1.107 174.768 175.900 -0.043 0.000 1.221 81 Y CA -1.470 56.591 58.100 -0.065 0.000 1.059 81 Y CB 1.058 39.442 38.460 -0.128 0.000 1.298 81 Y HN 0.592 nan 8.280 nan 0.000 0.459 82 E N 1.881 122.164 120.200 0.137 0.000 2.156 82 E HA 0.343 4.744 4.350 0.084 0.000 0.279 82 E C -1.097 175.611 176.600 0.179 0.000 0.965 82 E CA -1.077 55.365 56.400 0.071 0.000 0.789 82 E CB 1.756 31.506 29.700 0.084 0.000 1.098 82 E HN 0.489 nan 8.360 nan 0.000 0.397 83 R N 4.592 125.154 120.500 0.103 0.000 2.295 83 R HA 0.320 4.711 4.340 0.084 0.000 0.324 83 R C -2.542 173.849 176.300 0.153 0.000 0.968 83 R CA -2.027 54.163 56.100 0.150 0.000 0.837 83 R CB 0.951 31.276 30.300 0.041 0.000 1.133 83 R HN 0.242 nan 8.270 nan 0.000 0.450 84 P HA 0.252 nan 4.420 nan 0.000 0.287 84 P C -1.611 175.699 177.300 0.017 0.000 1.294 84 P CA -0.296 62.863 63.100 0.099 0.000 0.776 84 P CB 1.103 32.856 31.700 0.089 0.000 0.889 85 K N 2.738 123.159 120.400 0.034 0.000 2.570 85 K HA 0.244 4.614 4.320 0.084 0.000 0.256 85 K C -1.019 175.615 176.600 0.057 0.000 0.939 85 K CA -0.422 55.784 56.287 -0.135 0.000 0.833 85 K CB 1.004 33.106 32.500 -0.663 0.000 1.318 85 K HN 0.205 nan 8.250 nan 0.000 0.433 86 D N 2.644 123.049 120.400 0.009 0.000 2.800 86 D HA -0.146 4.545 4.640 0.084 0.000 0.232 86 D C -0.577 175.730 176.300 0.011 0.000 1.137 86 D CA 1.758 55.778 54.000 0.034 0.000 0.718 86 D CB -1.427 39.422 40.800 0.081 0.000 1.084 86 D HN 0.754 nan 8.370 nan 0.000 0.432 87 S N -2.689 113.012 115.700 0.002 0.000 3.261 87 S HA -0.278 4.242 4.470 0.084 0.000 0.287 87 S C 0.613 175.168 174.600 -0.075 0.000 1.281 87 S CA 1.618 59.802 58.200 -0.027 0.000 1.053 87 S CB -0.829 62.352 63.200 -0.031 0.000 1.251 87 S HN 0.590 nan 8.310 nan 0.000 0.659 88 M N 0.556 120.093 119.600 -0.105 0.000 2.796 88 M HA 0.592 5.123 4.480 0.084 0.000 0.303 88 M C -0.588 175.655 176.300 -0.095 0.000 1.240 88 M CA -0.753 54.359 55.300 -0.312 0.000 0.831 88 M CB 1.256 33.362 32.600 -0.822 0.000 1.750 88 M HN -0.001 nan 8.290 nan 0.000 0.484 89 I N 0.870 121.426 120.570 -0.024 0.000 2.406 89 I HA 0.289 4.510 4.170 0.084 0.000 0.290 89 I C -1.465 174.609 176.117 -0.070 0.000 0.999 89 I CA -0.339 60.991 61.300 0.049 0.000 1.124 89 I CB 1.101 39.132 38.000 0.053 0.000 1.289 89 I HN 0.663 nan 8.210 nan 0.000 0.441 90 W N 4.273 125.523 121.300 -0.082 0.000 2.469 90 W HA 0.366 5.072 4.660 0.077 0.000 0.320 90 W C 0.078 176.505 176.519 -0.155 0.000 1.086 90 W CA -0.485 56.789 57.345 -0.118 0.000 1.211 90 W CB 0.723 30.078 29.460 -0.175 0.000 1.298 90 W HN 0.317 nan 8.180 nan 0.000 0.525 91 D N 2.676 123.099 120.400 0.038 0.000 2.339 91 D HA 0.231 4.922 4.640 0.084 0.000 0.241 91 D C -0.439 175.766 176.300 -0.158 0.000 1.183 91 D CA 0.109 54.063 54.000 -0.077 0.000 0.859 91 D CB 0.627 41.394 40.800 -0.055 0.000 1.067 91 D HN 0.154 nan 8.370 nan 0.000 0.484 92 c N 1.725 120.063 118.600 -0.436 0.000 2.397 92 c HA 0.629 5.250 4.570 0.084 0.000 0.343 92 c C 0.572 174.338 174.090 -0.540 0.000 1.188 92 c CA -0.537 55.421 56.329 -0.617 0.000 1.992 92 c CB 1.622 43.418 42.510 -1.190 0.000 2.358 92 c HN 0.475 nan 8.230 nan 0.000 0.518 93 T N 1.005 115.388 114.554 -0.286 0.000 2.841 93 T HA 0.256 4.657 4.350 0.084 0.000 0.285 93 T C -0.431 174.262 174.700 -0.012 0.000 0.991 93 T CA -0.228 61.807 62.100 -0.108 0.000 0.966 93 T CB 0.987 69.823 68.868 -0.053 0.000 0.962 93 T HN 0.871 nan 8.240 nan 0.000 0.438 94 c N 5.472 124.121 118.600 0.082 0.000 2.555 94 c HA 0.433 5.054 4.570 0.084 0.000 0.385 94 c C 1.558 175.694 174.090 0.078 0.000 1.296 94 c CA -0.330 56.066 56.329 0.112 0.000 1.757 94 c CB -2.251 40.363 42.510 0.174 0.000 2.445 94 c HN 0.959 nan 8.230 nan 0.000 0.571 95 I N 4.628 125.236 120.570 0.063 0.000 2.947 95 I HA 0.253 4.474 4.170 0.084 0.000 0.263 95 I C 2.179 178.327 176.117 0.052 0.000 1.130 95 I CA 1.078 62.406 61.300 0.047 0.000 1.448 95 I CB -0.701 37.318 38.000 0.032 0.000 1.222 95 I HN 0.947 nan 8.210 nan 0.000 0.453 96 G N 1.608 110.443 108.800 0.059 0.000 3.729 96 G HA2 -0.461 3.550 3.960 0.084 0.000 0.327 96 G HA3 -0.461 3.550 3.960 0.084 0.000 0.327 96 G C 0.987 175.910 174.900 0.040 0.000 1.293 96 G CA 0.894 46.026 45.100 0.054 0.000 1.011 96 G HN 1.310 nan 8.290 nan 0.000 0.673 97 A N -0.218 122.623 122.820 0.034 0.000 2.783 97 A HA 0.351 4.721 4.320 0.084 0.000 0.292 97 A C 2.237 179.835 177.584 0.024 0.000 1.495 97 A CA 1.634 53.687 52.037 0.027 0.000 0.787 97 A CB -1.544 17.470 19.000 0.024 0.000 1.017 97 A HN 3.177 nan 8.150 nan 0.000 0.516 98 G N -1.956 106.860 108.800 0.026 0.000 2.225 98 G HA2 -0.317 3.693 3.960 0.084 0.000 0.254 98 G HA3 -0.317 3.693 3.960 0.084 0.000 0.254 98 G C 0.550 175.464 174.900 0.023 0.000 0.988 98 G CA 0.961 46.075 45.100 0.022 0.000 0.625 98 G HN 1.418 nan 8.290 nan 0.000 0.527 99 R N -0.271 120.246 120.500 0.027 0.000 2.596 99 R HA 0.474 4.865 4.340 0.084 0.000 0.369 99 R C 1.595 177.919 176.300 0.039 0.000 1.042 99 R CA 0.415 56.532 56.100 0.029 0.000 1.120 99 R CB 0.664 30.978 30.300 0.023 0.000 1.353 99 R HN 1.239 nan 8.270 nan 0.000 0.564 100 G N 2.024 110.853 108.800 0.049 0.000 2.153 100 G HA2 -0.358 3.653 3.960 0.084 0.000 0.252 100 G HA3 -0.358 3.653 3.960 0.084 0.000 0.252 100 G C 0.034 174.977 174.900 0.071 0.000 0.994 100 G CA -0.057 45.084 45.100 0.069 0.000 0.698 100 G HN 0.284 nan 8.290 nan 0.000 0.521 101 R N -0.589 119.944 120.500 0.055 0.000 2.570 101 R HA 0.499 4.890 4.340 0.084 0.000 0.277 101 R C 0.500 176.830 176.300 0.049 0.000 1.039 101 R CA 0.375 56.501 56.100 0.043 0.000 1.065 101 R CB 0.364 30.683 30.300 0.031 0.000 0.964 101 R HN 0.384 nan 8.270 nan 0.000 0.428 102 I N 0.535 121.127 120.570 0.036 0.000 2.689 102 I HA 0.226 4.447 4.170 0.084 0.000 0.299 102 I C -0.301 175.808 176.117 -0.013 0.000 1.059 102 I CA -0.470 60.844 61.300 0.024 0.000 1.055 102 I CB 2.305 40.331 38.000 0.044 0.000 1.243 102 I HN 0.442 nan 8.210 nan 0.000 0.425 103 S N 4.063 119.740 115.700 -0.038 0.000 2.594 103 S HA 0.675 5.195 4.470 0.084 0.000 0.296 103 S C -1.262 173.296 174.600 -0.071 0.000 1.124 103 S CA -0.346 57.829 58.200 -0.042 0.000 1.011 103 S CB 0.916 64.105 63.200 -0.019 0.000 1.016 103 S HN 0.670 nan 8.310 nan 0.000 0.485 104 c N 2.629 121.206 118.600 -0.038 0.000 2.626 104 c HA 0.923 5.544 4.570 0.084 0.000 0.310 104 c C 0.003 174.249 174.090 0.260 0.000 1.191 104 c CA -0.523 55.822 56.329 0.027 0.000 1.517 104 c CB 1.403 43.853 42.510 -0.100 0.000 2.102 104 c HN 0.887 nan 8.230 nan 0.000 0.479 105 T N 1.274 116.025 114.554 0.327 0.000 2.956 105 T HA 0.534 4.935 4.350 0.084 0.000 0.312 105 T C 0.123 174.824 174.700 0.000 0.000 1.151 105 T CA -0.445 61.791 62.100 0.228 0.000 1.024 105 T CB 0.839 69.754 68.868 0.077 0.000 1.140 105 T HN 0.691 nan 8.240 nan 0.000 0.473 106 I N 1.656 122.045 120.570 -0.302 0.000 3.976 106 I HA 0.525 4.746 4.170 0.084 0.000 0.337 106 I C 1.761 177.791 176.117 -0.146 0.000 1.359 106 I CA -0.248 60.826 61.300 -0.375 0.000 1.098 106 I CB 0.097 37.643 38.000 -0.756 0.000 1.027 106 I HN 0.509 nan 8.210 nan 0.000 0.394 107 A N 2.017 124.786 122.820 -0.085 0.000 2.168 107 A HA 0.018 4.388 4.320 0.084 0.000 0.215 107 A C 1.344 178.915 177.584 -0.022 0.000 1.152 107 A CA 0.844 52.858 52.037 -0.038 0.000 0.716 107 A CB -0.526 18.465 19.000 -0.015 0.000 0.794 107 A HN 0.606 nan 8.150 nan 0.000 0.465 108 N N -0.074 118.610 118.700 -0.027 0.000 2.238 108 N HA 0.136 4.926 4.740 0.084 0.000 0.222 108 N C 0.108 175.604 175.510 -0.022 0.000 1.133 108 N CA 0.096 53.136 53.050 -0.016 0.000 0.854 108 N CB 0.577 39.055 38.487 -0.014 0.000 1.041 108 N HN 0.461 nan 8.380 nan 0.000 0.510 109 R N -0.480 119.997 120.500 -0.038 0.000 2.930 109 R HA 0.637 5.028 4.340 0.084 0.000 0.257 109 R C -0.949 175.316 176.300 -0.058 0.000 1.107 109 R CA -0.594 55.454 56.100 -0.087 0.000 0.999 109 R CB 1.583 31.773 30.300 -0.185 0.000 1.209 109 R HN -0.030 nan 8.270 nan 0.000 0.486 110 c N 0.422 118.951 118.600 -0.119 0.000 2.561 110 c HA 0.507 5.128 4.570 0.084 0.000 0.319 110 c C -0.910 172.953 174.090 -0.378 0.000 1.198 110 c CA -0.881 55.434 56.329 -0.023 0.000 1.665 110 c CB 0.916 43.560 42.510 0.224 0.000 2.258 110 c HN 0.765 nan 8.230 nan 0.000 0.493 111 H N 1.013 120.074 119.070 -0.016 0.000 2.800 111 H HA 0.565 5.170 4.556 0.082 0.000 0.322 111 H C -0.531 174.745 175.328 -0.087 0.000 0.979 111 H CA -0.043 55.933 56.048 -0.121 0.000 1.277 111 H CB 0.881 30.546 29.762 -0.161 0.000 1.484 111 H HN 0.536 nan 8.280 nan 0.000 0.512 112 E N 1.290 121.417 120.200 -0.122 0.000 2.356 112 E HA 0.348 4.748 4.350 0.084 0.000 0.275 112 E C 0.640 177.122 176.600 -0.197 0.000 0.904 112 E CA -0.397 55.904 56.400 -0.165 0.000 0.757 112 E CB 2.184 31.674 29.700 -0.350 0.000 1.232 112 E HN 0.831 nan 8.360 nan 0.000 0.442 113 G N 1.020 109.737 108.800 -0.139 0.000 2.361 113 G HA2 -0.236 3.775 3.960 0.084 0.000 0.294 113 G HA3 -0.236 3.775 3.960 0.084 0.000 0.294 113 G C 0.975 175.805 174.900 -0.116 0.000 1.004 113 G CA 1.317 46.349 45.100 -0.113 0.000 0.870 113 G HN 1.273 nan 8.290 nan 0.000 0.510 114 G N -2.465 106.273 108.800 -0.104 0.000 2.189 114 G HA2 -0.269 3.742 3.960 0.084 0.000 0.267 114 G HA3 -0.269 3.742 3.960 0.084 0.000 0.267 114 G C 0.342 175.144 174.900 -0.162 0.000 0.975 114 G CA 1.200 46.239 45.100 -0.101 0.000 0.644 114 G HN 1.000 nan 8.290 nan 0.000 0.537 115 Q N -0.076 119.556 119.800 -0.280 0.000 2.248 115 Q HA 0.665 5.056 4.340 0.084 0.000 0.263 115 Q C -0.246 175.343 176.000 -0.684 0.000 1.007 115 Q CA -0.258 55.238 55.803 -0.513 0.000 0.877 115 Q CB 1.829 30.120 28.738 -0.745 0.000 1.315 115 Q HN 0.265 nan 8.270 nan 0.000 0.454 116 S N 0.975 116.220 115.700 -0.759 0.000 2.451 116 S HA 0.657 5.178 4.470 0.084 0.000 0.301 116 S C -1.560 172.441 174.600 -0.998 0.000 1.116 116 S CA -0.346 57.372 58.200 -0.804 0.000 1.093 116 S CB 0.244 63.222 63.200 -0.370 0.000 1.017 116 S HN 0.362 nan 8.310 nan 0.000 0.482 117 Y N 2.518 122.519 120.300 -0.498 0.000 2.425 117 Y HA 0.463 5.063 4.550 0.084 0.000 0.344 117 Y C 0.351 176.133 175.900 -0.198 0.000 0.969 117 Y CA -1.031 56.893 58.100 -0.294 0.000 1.052 117 Y CB 1.435 39.724 38.460 -0.284 0.000 1.215 117 Y HN 0.506 nan 8.280 nan 0.000 0.451 118 K N 2.430 122.864 120.400 0.056 0.000 2.126 118 K HA 0.415 4.785 4.320 0.084 0.000 0.257 118 K C -0.440 176.211 176.600 0.085 0.000 1.007 118 K CA -0.669 55.638 56.287 0.034 0.000 0.928 118 K CB 1.018 33.532 32.500 0.024 0.000 1.013 118 K HN 0.560 nan 8.250 nan 0.000 0.473 119 I N 1.825 122.428 120.570 0.056 0.000 2.821 119 I HA -0.196 4.025 4.170 0.084 0.000 0.294 119 I C 1.340 177.496 176.117 0.065 0.000 1.210 119 I CA 1.524 62.862 61.300 0.064 0.000 1.430 119 I CB -0.066 37.956 38.000 0.036 0.000 1.356 119 I HN 1.029 nan 8.210 nan 0.000 0.563 120 G N 3.739 112.582 108.800 0.071 0.000 2.175 120 G HA2 -0.219 3.792 3.960 0.084 0.000 0.244 120 G HA3 -0.219 3.792 3.960 0.084 0.000 0.244 120 G C -0.004 174.936 174.900 0.067 0.000 0.982 120 G CA -0.321 44.808 45.100 0.048 0.000 0.641 120 G HN 0.588 nan 8.290 nan 0.000 0.527 121 D N 1.439 121.918 120.400 0.132 0.000 2.372 121 D HA 0.533 5.224 4.640 0.084 0.000 0.243 121 D C 1.022 177.418 176.300 0.160 0.000 1.121 121 D CA 1.186 55.297 54.000 0.185 0.000 0.898 121 D CB 1.286 42.279 40.800 0.321 0.000 1.202 121 D HN 0.499 nan 8.370 nan 0.000 0.428 122 T N -1.219 113.404 114.554 0.116 0.000 2.912 122 T HA 0.798 5.199 4.350 0.084 0.000 0.288 122 T C -0.847 173.916 174.700 0.104 0.000 1.030 122 T CA -1.018 61.051 62.100 -0.052 0.000 1.020 122 T CB 1.243 70.058 68.868 -0.089 0.000 1.056 122 T HN 0.595 nan 8.240 nan 0.000 0.480 123 W N -0.087 121.050 121.300 -0.270 0.000 3.066 123 W HA 0.788 5.499 4.660 0.084 0.000 0.330 123 W C -1.498 174.914 176.519 -0.179 0.000 1.253 123 W CA -1.363 55.852 57.345 -0.217 0.000 1.187 123 W CB 1.169 30.438 29.460 -0.318 0.000 1.434 123 W HN 0.766 nan 8.180 nan 0.000 0.572 124 R N 1.890 122.409 120.500 0.032 0.000 2.637 124 R HA 0.779 5.170 4.340 0.084 0.000 0.291 124 R C -0.616 175.700 176.300 0.026 0.000 0.963 124 R CA -1.143 54.922 56.100 -0.060 0.000 0.901 124 R CB 2.075 32.355 30.300 -0.035 0.000 1.160 124 R HN 0.722 nan 8.270 nan 0.000 0.457 125 R N 1.642 122.116 120.500 -0.044 0.000 2.664 125 R HA 0.481 4.872 4.340 0.084 0.000 0.266 125 R C -3.187 173.082 176.300 -0.051 0.000 1.046 125 R CA -1.801 54.295 56.100 -0.006 0.000 0.885 125 R CB 1.994 32.318 30.300 0.039 0.000 1.254 125 R HN 0.330 nan 8.270 nan 0.000 0.465 126 P HA 0.167 nan 4.420 nan 0.000 0.281 126 P C -1.060 176.257 177.300 0.028 0.000 1.264 126 P CA -0.310 62.793 63.100 0.006 0.000 0.824 126 P CB 0.760 32.486 31.700 0.043 0.000 1.092 133 M N 2.951 122.531 119.600 -0.033 0.000 2.314 133 M HA 0.498 5.029 4.480 0.084 0.000 0.342 133 M C -0.552 175.627 176.300 -0.202 0.000 1.171 133 M CA -0.515 54.722 55.300 -0.104 0.000 1.098 133 M CB 1.369 33.941 32.600 -0.048 0.000 1.559 133 M HN 0.419 nan 8.290 nan 0.000 0.459 134 L N 2.060 123.154 121.223 -0.216 0.000 2.322 134 L HA 0.374 4.764 4.340 0.084 0.000 0.279 134 L C 0.307 177.036 176.870 -0.236 0.000 1.036 134 L CA -0.735 53.961 54.840 -0.240 0.000 0.807 134 L CB 1.069 42.963 42.059 -0.275 0.000 1.226 134 L HN 0.596 nan 8.230 nan 0.000 0.433 135 E N 1.611 121.669 120.200 -0.236 0.000 2.259 135 E HA 0.392 4.792 4.350 0.084 0.000 0.281 135 E C -1.143 175.193 176.600 -0.439 0.000 1.027 135 E CA -0.637 55.587 56.400 -0.294 0.000 0.838 135 E CB 1.375 30.950 29.700 -0.209 0.000 1.066 135 E HN 0.401 nan 8.360 nan 0.000 0.401 136 c N 2.562 120.712 118.600 -0.751 0.000 2.493 136 c HA 0.599 5.220 4.570 0.084 0.000 0.326 136 c C -0.130 173.265 174.090 -1.157 0.000 1.200 136 c CA -0.618 55.033 56.329 -1.131 0.000 1.739 136 c CB 1.382 42.700 42.510 -1.987 0.000 2.300 136 c HN 0.608 nan 8.230 nan 0.000 0.500 137 V N 1.675 121.087 119.914 -0.838 0.000 2.531 137 V HA 0.328 4.499 4.120 0.084 0.000 0.301 137 V C -0.085 175.899 176.094 -0.183 0.000 1.034 137 V CA -0.552 61.481 62.300 -0.445 0.000 0.865 137 V CB 1.652 33.354 31.823 -0.201 0.000 0.995 137 V HN 1.074 nan 8.190 nan 0.000 0.424 138 c N 6.451 125.126 118.600 0.125 0.000 2.520 138 c HA 0.379 4.999 4.570 0.084 0.000 0.369 138 c C 1.578 175.754 174.090 0.143 0.000 1.244 138 c CA -0.200 56.313 56.329 0.306 0.000 1.677 138 c CB -1.559 41.176 42.510 0.376 0.000 2.324 138 c HN 0.910 nan 8.230 nan 0.000 0.557 139 L N 5.619 126.910 121.223 0.114 0.000 2.249 139 L HA 0.275 4.665 4.340 0.084 0.000 0.207 139 L C 2.260 179.157 176.870 0.046 0.000 1.090 139 L CA 1.087 55.956 54.840 0.049 0.000 0.802 139 L CB -0.791 41.275 42.059 0.011 0.000 0.947 139 L HN 1.021 nan 8.230 nan 0.000 0.453 140 G N 0.009 108.848 108.800 0.064 0.000 4.886 140 G HA2 -0.387 3.623 3.960 0.084 0.000 0.305 140 G HA3 -0.387 3.623 3.960 0.084 0.000 0.305 140 G C 0.393 175.301 174.900 0.012 0.000 1.483 140 G CA 0.144 45.270 45.100 0.044 0.000 1.029 140 G HN 0.335 nan 8.290 nan 0.000 0.746 141 N N 1.213 119.915 118.700 0.003 0.000 2.725 141 N HA -0.078 4.712 4.740 0.084 0.000 0.251 141 N C 1.715 177.218 175.510 -0.011 0.000 1.031 141 N CA 2.687 55.732 53.050 -0.009 0.000 0.720 141 N CB -1.508 36.967 38.487 -0.020 0.000 0.930 141 N HN 2.532 nan 8.380 nan 0.000 0.543 142 G N -0.891 107.905 108.800 -0.007 0.000 2.212 142 G HA2 -0.376 3.635 3.960 0.084 0.000 0.266 142 G HA3 -0.376 3.635 3.960 0.084 0.000 0.266 142 G C 0.527 175.420 174.900 -0.010 0.000 0.978 142 G CA 1.026 46.121 45.100 -0.008 0.000 0.632 142 G HN 0.557 nan 8.290 nan 0.000 0.537 143 K N -0.729 119.664 120.400 -0.010 0.000 2.665 143 K HA 0.447 4.818 4.320 0.084 0.000 0.194 143 K C 1.282 177.884 176.600 0.003 0.000 1.135 143 K CA 0.087 56.367 56.287 -0.012 0.000 1.089 143 K CB 1.072 33.556 32.500 -0.027 0.000 0.817 143 K HN 1.297 nan 8.250 nan 0.000 0.506 144 G N 2.175 110.993 108.800 0.030 0.000 2.198 144 G HA2 -0.292 3.719 3.960 0.084 0.000 0.260 144 G HA3 -0.292 3.719 3.960 0.084 0.000 0.260 144 G C -0.329 174.642 174.900 0.118 0.000 1.025 144 G CA 0.174 45.331 45.100 0.095 0.000 0.769 144 G HN 0.406 nan 8.290 nan 0.000 0.507 145 E N 0.246 120.463 120.200 0.028 0.000 2.344 145 E HA 0.351 4.752 4.350 0.084 0.000 0.270 145 E C 0.810 177.441 176.600 0.052 0.000 1.021 145 E CA 0.204 56.557 56.400 -0.080 0.000 0.887 145 E CB 0.519 30.167 29.700 -0.087 0.000 0.997 145 E HN 0.595 nan 8.360 nan 0.000 0.429 146 W N 1.226 122.553 121.300 0.046 0.000 3.029 146 W HA 0.626 5.335 4.660 0.083 0.000 0.339 146 W C -0.964 175.527 176.519 -0.046 0.000 1.198 146 W CA -0.971 56.400 57.345 0.043 0.000 1.148 146 W CB 1.359 30.948 29.460 0.216 0.000 1.451 146 W HN 0.332 nan 8.180 nan 0.000 0.564 147 T N 0.676 115.430 114.554 0.333 0.000 2.956 147 T HA 0.574 4.974 4.350 0.084 0.000 0.312 147 T C -1.573 173.173 174.700 0.077 0.000 1.151 147 T CA 0.055 62.246 62.100 0.153 0.000 1.024 147 T CB 0.926 69.779 68.868 -0.026 0.000 1.140 147 T HN 0.626 nan 8.240 nan 0.000 0.473 148 c N 3.361 122.006 118.600 0.075 0.000 2.797 148 c HA 0.911 5.532 4.570 0.084 0.000 0.306 148 c C -0.750 173.279 174.090 -0.102 0.000 1.207 148 c CA -0.917 55.351 56.329 -0.102 0.000 1.507 148 c CB 1.631 44.068 42.510 -0.123 0.000 2.028 148 c HN 1.074 nan 8.230 nan 0.000 0.475 149 K N 2.148 122.454 120.400 -0.155 0.000 2.550 149 K HA 0.484 4.854 4.320 0.084 0.000 0.252 149 K C -3.109 173.410 176.600 -0.134 0.000 0.943 149 K CA -0.906 55.311 56.287 -0.116 0.000 0.806 149 K CB 1.851 34.295 32.500 -0.095 0.000 1.289 149 K HN 0.269 nan 8.250 nan 0.000 0.435 150 P HA -0.016 nan 4.420 nan 0.000 0.266 150 P C -0.356 176.904 177.300 -0.068 0.000 1.193 150 P CA 0.109 63.142 63.100 -0.112 0.000 0.770 150 P CB 0.448 32.158 31.700 0.017 0.000 0.836 151 I N 0.000 120.532 120.570 -0.063 0.000 2.984 151 I HA 0.000 4.221 4.170 0.084 0.000 0.288 151 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 151 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494