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_A DATA FIRST_RESID 50 DATA SEQUENCE TQGFAVLSYV YEHEKRDLAS RIVSTQHHHH DLSVATLHVH INHDDCLEIA DATA SEQUENCE VLKGDMGDVQ HFADDVIAQR GVRHGHLQCL PKE 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 50 T HA 0.000 nan 4.350 nan 0.000 0.228 50 T C 0.000 174.690 174.700 -0.017 0.000 1.109 50 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 50 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 51 Q N 0.989 120.777 119.800 -0.021 0.000 2.249 51 Q HA 0.872 5.212 4.340 0.000 0.000 0.226 51 Q C 0.634 176.613 176.000 -0.036 0.000 0.983 51 Q CA -0.317 55.459 55.803 -0.046 0.000 0.930 51 Q CB 1.911 30.617 28.738 -0.054 0.000 1.193 51 Q HN 1.046 nan 8.270 nan 0.000 0.508 52 G N -0.531 108.216 108.800 -0.088 0.000 2.336 52 G HA2 0.384 4.344 3.960 0.000 0.000 0.286 52 G HA3 0.384 4.344 3.960 0.000 0.000 0.286 52 G C -1.844 172.942 174.900 -0.191 0.000 1.269 52 G CA -0.780 44.304 45.100 -0.026 0.000 0.873 52 G HN 0.328 nan 8.290 nan 0.000 0.494 53 F N 0.265 120.208 119.950 -0.013 0.000 2.618 53 F HA 0.880 5.407 4.527 0.000 0.000 0.332 53 F C 0.644 176.437 175.800 -0.010 0.000 1.061 53 F CA 0.072 58.062 58.000 -0.016 0.000 0.974 53 F CB 2.585 41.577 39.000 -0.013 0.000 1.310 53 F HN 0.896 nan 8.300 nan 0.000 0.491 54 A N 0.344 123.278 122.820 0.191 0.000 2.606 54 A HA 0.787 5.107 4.320 0.000 0.000 0.293 54 A C -2.102 175.553 177.584 0.117 0.000 1.082 54 A CA -0.700 51.407 52.037 0.117 0.000 0.685 54 A CB 1.521 20.560 19.000 0.064 0.000 1.284 54 A HN 0.451 nan 8.150 nan 0.000 0.408 55 V N 1.584 121.555 119.914 0.095 0.000 2.378 55 V HA 0.538 4.658 4.120 0.000 0.000 0.288 55 V C -0.866 175.296 176.094 0.113 0.000 1.016 55 V CA -0.376 61.982 62.300 0.098 0.000 0.840 55 V CB 1.042 32.916 31.823 0.085 0.000 0.994 55 V HN 0.812 nan 8.190 nan 0.000 0.431 56 L N 5.952 127.265 121.223 0.149 0.000 2.313 56 L HA 0.864 5.204 4.340 0.000 0.000 0.283 56 L C 0.125 177.128 176.870 0.222 0.000 1.013 56 L CA 0.344 55.312 54.840 0.214 0.000 0.816 56 L CB 1.811 44.044 42.059 0.289 0.000 1.236 56 L HN 0.772 nan 8.230 nan 0.000 0.419 57 S N 3.795 119.635 115.700 0.233 0.000 2.568 57 S HA 0.944 5.414 4.470 0.000 0.000 0.293 57 S C -1.063 173.669 174.600 0.220 0.000 1.089 57 S CA -0.524 57.722 58.200 0.078 0.000 0.945 57 S CB 1.774 65.006 63.200 0.054 0.000 1.077 57 S HN 0.808 nan 8.310 nan 0.000 0.485 58 Y N -2.353 118.026 120.300 0.131 0.000 2.732 58 Y HA 0.725 5.275 4.550 0.000 0.000 0.342 58 Y C -1.920 174.078 175.900 0.162 0.000 1.203 58 Y CA -1.481 56.709 58.100 0.150 0.000 1.092 58 Y CB 0.397 38.937 38.460 0.134 0.000 1.345 58 Y HN 0.558 nan 8.280 nan 0.000 0.458 59 V N 2.535 122.657 119.914 0.347 0.000 2.735 59 V HA 0.751 4.871 4.120 0.000 0.000 0.310 59 V C -1.229 175.073 176.094 0.346 0.000 1.061 59 V CA -0.832 61.610 62.300 0.236 0.000 0.913 59 V CB 1.651 33.614 31.823 0.234 0.000 1.005 59 V HN 0.968 nan 8.190 nan 0.000 0.428 60 Y N 0.402 120.794 120.300 0.153 0.000 2.656 60 Y HA 0.668 5.218 4.550 -0.000 0.000 0.334 60 Y C -0.728 175.250 175.900 0.130 0.000 1.179 60 Y CA -1.347 56.832 58.100 0.132 0.000 1.050 60 Y CB 1.234 39.787 38.460 0.154 0.000 1.308 60 Y HN 0.565 nan 8.280 nan 0.000 0.456 61 E N 1.541 121.850 120.200 0.181 0.000 2.259 61 E HA 0.076 4.426 4.350 0.000 0.000 0.281 61 E C 0.101 176.794 176.600 0.154 0.000 1.037 61 E CA -0.104 56.346 56.400 0.084 0.000 0.854 61 E CB 0.533 30.266 29.700 0.055 0.000 1.051 61 E HN 0.949 nan 8.360 nan 0.000 0.409 62 H N 2.120 121.225 119.070 0.057 0.000 2.456 62 H HA -0.089 4.467 4.556 0.000 0.000 0.296 62 H C 1.712 177.142 175.328 0.169 0.000 1.079 62 H CA 1.486 57.630 56.048 0.160 0.000 1.322 62 H CB 0.005 29.829 29.762 0.103 0.000 1.388 62 H HN 0.587 nan 8.280 nan 0.000 0.538 63 E N 2.194 122.108 120.200 -0.476 0.000 2.409 63 E HA -0.053 4.297 4.350 0.000 0.000 0.198 63 E C 0.919 177.488 176.600 -0.051 0.000 1.024 63 E CA 0.793 57.024 56.400 -0.281 0.000 0.861 63 E CB -0.453 29.071 29.700 -0.294 0.000 0.788 63 E HN 0.720 nan 8.360 nan 0.000 0.521 64 K N 1.178 121.600 120.400 0.037 0.000 2.155 64 K HA 0.183 4.503 4.320 0.000 0.000 0.240 64 K C 0.890 177.540 176.600 0.083 0.000 1.193 64 K CA -0.533 55.793 56.287 0.066 0.000 1.104 64 K CB 0.573 33.129 32.500 0.094 0.000 1.558 64 K HN 0.013 nan 8.250 nan 0.000 0.313 65 R N 0.929 121.464 120.500 0.058 0.000 2.115 65 R HA -0.092 4.248 4.340 0.000 0.000 0.230 65 R C 0.922 177.243 176.300 0.035 0.000 1.111 65 R CA 1.155 57.295 56.100 0.066 0.000 0.976 65 R CB -0.055 30.276 30.300 0.053 0.000 0.870 65 R HN 0.551 nan 8.270 nan 0.000 0.445 66 D N 0.571 120.978 120.400 0.012 0.000 2.123 66 D HA -0.116 4.524 4.640 0.000 0.000 0.200 66 D C 1.944 178.224 176.300 -0.033 0.000 0.976 66 D CA 0.556 54.550 54.000 -0.009 0.000 0.831 66 D CB -0.025 40.766 40.800 -0.014 0.000 0.974 66 D HN 0.021 nan 8.370 nan 0.000 0.469 67 L N 1.639 122.837 121.223 -0.042 0.000 1.989 67 L HA -0.157 4.183 4.340 0.000 0.000 0.211 67 L C 2.258 179.030 176.870 -0.164 0.000 1.071 67 L CA 2.088 56.866 54.840 -0.104 0.000 0.749 67 L CB -0.992 41.009 42.059 -0.097 0.000 0.890 67 L HN -0.046 nan 8.230 nan 0.000 0.431 68 A N -1.305 121.450 122.820 -0.108 0.000 1.892 68 A HA -0.248 4.072 4.320 0.000 0.000 0.218 68 A C 2.388 179.960 177.584 -0.021 0.000 1.188 68 A CA 2.351 54.343 52.037 -0.074 0.000 0.631 68 A CB -1.154 17.951 19.000 0.176 0.000 0.822 68 A HN 0.585 nan 8.150 nan 0.000 0.447 69 S N -1.122 114.577 115.700 -0.001 0.000 2.382 69 S HA -0.149 4.321 4.470 0.000 0.000 0.228 69 S C 2.061 176.652 174.600 -0.016 0.000 1.027 69 S CA 1.427 59.628 58.200 0.002 0.000 0.991 69 S CB -0.288 62.911 63.200 -0.001 0.000 0.823 69 S HN 0.631 nan 8.310 nan 0.000 0.469 70 R N 0.690 121.162 120.500 -0.047 0.000 2.075 70 R HA 0.047 4.387 4.340 0.000 0.000 0.232 70 R C 2.103 178.367 176.300 -0.059 0.000 1.126 70 R CA 1.096 57.161 56.100 -0.059 0.000 0.963 70 R CB -0.325 29.922 30.300 -0.088 0.000 0.858 70 R HN 0.372 nan 8.270 nan 0.000 0.435 71 I N -0.172 120.338 120.570 -0.099 0.000 2.127 71 I HA -0.289 3.881 4.170 0.000 0.000 0.241 71 I C 2.075 178.232 176.117 0.067 0.000 1.075 71 I CA 1.218 62.464 61.300 -0.090 0.000 1.334 71 I CB -0.190 37.703 38.000 -0.179 0.000 1.040 71 I HN 0.022 nan 8.210 nan 0.000 0.405 72 V N -0.293 119.682 119.914 0.101 0.000 2.427 72 V HA -0.227 3.893 4.120 0.000 0.000 0.248 72 V C 2.476 178.712 176.094 0.237 0.000 1.051 72 V CA 1.947 64.365 62.300 0.197 0.000 1.048 72 V CB -0.595 31.328 31.823 0.165 0.000 0.666 72 V HN 0.346 nan 8.190 nan 0.000 0.456 73 S N -0.636 115.136 115.700 0.121 0.000 2.382 73 S HA -0.222 4.248 4.470 0.000 0.000 0.228 73 S C 2.171 176.894 174.600 0.206 0.000 1.027 73 S CA 1.988 60.254 58.200 0.110 0.000 0.991 73 S CB -0.406 62.807 63.200 0.022 0.000 0.823 73 S HN 0.671 nan 8.310 nan 0.000 0.469 74 T N 1.784 116.456 114.554 0.196 0.000 2.746 74 T HA -0.115 4.235 4.350 0.000 0.000 0.267 74 T C 1.870 176.911 174.700 0.568 0.000 1.039 74 T CA 1.267 63.569 62.100 0.337 0.000 1.142 74 T CB -0.272 68.686 68.868 0.149 0.000 0.866 74 T HN 0.425 nan 8.240 nan 0.000 0.444 75 Q N -0.435 119.646 119.800 0.467 0.000 2.096 75 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 75 Q C 2.212 178.330 176.000 0.197 0.000 0.982 75 Q CA 1.500 57.524 55.803 0.368 0.000 0.850 75 Q CB -0.275 28.617 28.738 0.257 0.000 0.901 75 Q HN 0.720 nan 8.270 nan 0.000 0.422 76 H N -1.218 117.952 119.070 0.167 0.000 2.428 76 H HA -0.100 4.456 4.556 -0.000 0.000 0.296 76 H C 2.050 177.507 175.328 0.216 0.000 1.062 76 H CA 1.257 57.405 56.048 0.167 0.000 1.350 76 H CB 0.148 30.006 29.762 0.161 0.000 1.403 76 H HN 0.344 nan 8.280 nan 0.000 0.533 77 H N 0.854 120.036 119.070 0.185 0.000 2.353 77 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 77 H C 0.522 175.763 175.328 -0.146 0.000 1.090 77 H CA 1.409 57.446 56.048 -0.019 0.000 1.327 77 H CB -0.146 29.547 29.762 -0.115 0.000 1.383 77 H HN 0.323 nan 8.280 nan 0.000 0.508 78 H N -0.698 118.416 119.070 0.074 0.000 2.498 78 H HA 0.136 4.692 4.556 -0.000 0.000 0.239 78 H C 0.955 176.228 175.328 -0.092 0.000 1.586 78 H CA 0.050 56.054 56.048 -0.073 0.000 1.164 78 H CB -0.149 29.574 29.762 -0.066 0.000 1.597 78 H HN 0.471 nan 8.280 nan 0.000 0.516 79 H N 1.300 120.337 119.070 -0.056 0.000 2.352 79 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 79 H C 1.848 177.116 175.328 -0.100 0.000 1.097 79 H CA 2.128 58.125 56.048 -0.085 0.000 1.311 79 H CB 0.455 30.176 29.762 -0.068 0.000 1.377 79 H HN 0.663 nan 8.280 nan 0.000 0.504 80 D N 0.157 120.598 120.400 0.068 0.000 2.178 80 D HA -0.169 4.471 4.640 0.000 0.000 0.201 80 D C 1.977 178.221 176.300 -0.093 0.000 0.980 80 D CA 0.970 54.967 54.000 -0.005 0.000 0.842 80 D CB -0.466 40.321 40.800 -0.023 0.000 0.948 80 D HN 0.464 nan 8.370 nan 0.000 0.472 81 L N -0.144 120.990 121.223 -0.148 0.000 2.270 81 L HA 0.052 4.392 4.340 0.000 0.000 0.210 81 L C 1.388 178.080 176.870 -0.297 0.000 1.104 81 L CA 0.174 54.856 54.840 -0.264 0.000 0.804 81 L CB -0.046 41.769 42.059 -0.407 0.000 0.937 81 L HN -0.058 nan 8.230 nan 0.000 0.450 82 S N -0.543 114.992 115.700 -0.275 0.000 2.422 82 S HA 0.276 4.746 4.470 0.000 0.000 0.298 82 S C 0.850 175.353 174.600 -0.162 0.000 1.118 82 S CA -0.628 57.431 58.200 -0.236 0.000 1.083 82 S CB 1.517 64.572 63.200 -0.242 0.000 0.971 82 S HN -0.012 nan 8.310 nan 0.000 0.478 83 V N 4.566 124.431 119.914 -0.081 0.000 2.300 83 V HA 0.438 4.558 4.120 0.000 0.000 0.241 83 V C 1.076 177.152 176.094 -0.031 0.000 1.034 83 V CA 1.368 63.654 62.300 -0.023 0.000 1.021 83 V CB -0.786 31.082 31.823 0.076 0.000 0.662 83 V HN 1.000 nan 8.190 nan 0.000 0.458 84 A N -1.389 121.425 122.820 -0.010 0.000 2.586 84 A HA 0.669 4.989 4.320 0.000 0.000 0.291 84 A C -0.796 176.801 177.584 0.023 0.000 1.062 84 A CA -0.291 51.744 52.037 -0.002 0.000 0.666 84 A CB 1.393 20.398 19.000 0.008 0.000 1.281 84 A HN 0.100 nan 8.150 nan 0.000 0.421 85 T N 1.011 115.587 114.554 0.037 0.000 2.886 85 T HA 0.568 4.918 4.350 0.000 0.000 0.292 85 T C -1.242 173.488 174.700 0.050 0.000 1.012 85 T CA -0.316 61.820 62.100 0.060 0.000 0.982 85 T CB 1.326 70.261 68.868 0.111 0.000 1.018 85 T HN 0.883 nan 8.240 nan 0.000 0.451 86 L N 3.257 124.495 121.223 0.025 0.000 2.295 86 L HA 0.616 4.956 4.340 0.000 0.000 0.285 86 L C -0.723 176.148 176.870 0.002 0.000 1.035 86 L CA -0.367 54.478 54.840 0.008 0.000 0.806 86 L CB 0.935 42.979 42.059 -0.024 0.000 1.214 86 L HN 0.794 nan 8.230 nan 0.000 0.426 87 H N 3.266 122.270 119.070 -0.110 0.000 2.529 87 H HA 0.744 5.300 4.556 -0.000 0.000 0.348 87 H C -1.572 173.580 175.328 -0.294 0.000 1.079 87 H CA -0.722 55.222 56.048 -0.173 0.000 1.198 87 H CB 1.627 31.309 29.762 -0.133 0.000 1.521 87 H HN 0.435 nan 8.280 nan 0.000 0.514 88 V N 5.614 125.278 119.914 -0.416 0.000 2.487 88 V HA 0.136 4.256 4.120 0.000 0.000 0.298 88 V C -0.429 175.447 176.094 -0.364 0.000 1.028 88 V CA -0.946 61.157 62.300 -0.328 0.000 0.860 88 V CB 1.369 33.066 31.823 -0.210 0.000 0.991 88 V HN 0.858 nan 8.190 nan 0.000 0.427 89 H N 6.020 125.090 119.070 0.000 0.000 3.109 89 H HA 0.233 4.789 4.556 -0.000 0.000 0.266 89 H C 1.204 176.485 175.328 -0.078 0.000 1.334 89 H CA -0.108 55.924 56.048 -0.028 0.000 1.456 89 H CB 0.504 30.254 29.762 -0.019 0.000 1.587 89 H HN 0.785 nan 8.280 nan 0.000 0.500 90 I N -0.131 120.426 120.570 -0.020 0.000 2.546 90 I HA -0.095 4.075 4.170 0.000 0.000 0.255 90 I C 0.189 176.294 176.117 -0.020 0.000 1.163 90 I CA 0.509 61.786 61.300 -0.039 0.000 1.457 90 I CB 0.077 38.039 38.000 -0.064 0.000 1.092 90 I HN 0.314 nan 8.210 nan 0.000 0.434 91 N N -1.963 116.734 118.700 -0.005 0.000 3.364 91 N HA 0.159 4.899 4.740 0.000 0.000 0.294 91 N C 0.469 175.973 175.510 -0.010 0.000 1.562 91 N CA -0.705 52.339 53.050 -0.011 0.000 0.862 91 N CB 0.125 38.633 38.487 0.036 0.000 1.691 91 N HN -0.125 nan 8.380 nan 0.000 0.572 92 H N -0.820 118.278 119.070 0.047 0.000 2.421 92 H HA -0.020 4.536 4.556 0.000 0.000 0.298 92 H C -0.058 175.366 175.328 0.159 0.000 1.087 92 H CA 1.821 57.910 56.048 0.067 0.000 1.330 92 H CB 0.195 29.994 29.762 0.060 0.000 1.388 92 H HN 0.529 nan 8.280 nan 0.000 0.526 93 D N 0.019 120.568 120.400 0.248 0.000 2.323 93 D HA 0.003 4.644 4.640 0.000 0.000 0.218 93 D C 0.181 176.605 176.300 0.208 0.000 0.973 93 D CA 0.482 54.613 54.000 0.219 0.000 0.890 93 D CB 0.418 41.286 40.800 0.114 0.000 1.011 93 D HN 0.236 nan 8.370 nan 0.000 0.499 94 D N 0.044 120.514 120.400 0.116 0.000 2.198 94 D HA 0.293 4.933 4.640 0.000 0.000 0.247 94 D C -0.381 175.884 176.300 -0.059 0.000 1.010 94 D CA -0.286 53.727 54.000 0.021 0.000 0.880 94 D CB 2.240 43.049 40.800 0.015 0.000 1.209 94 D HN -0.034 nan 8.370 nan 0.000 0.451 95 C N 1.510 120.663 119.300 -0.245 0.000 2.456 95 C HA 0.574 5.034 4.460 0.000 0.000 0.325 95 C C -0.308 174.424 174.990 -0.430 0.000 1.217 95 C CA -0.787 57.973 59.018 -0.429 0.000 1.687 95 C CB 0.880 28.208 27.740 -0.687 0.000 2.270 95 C HN 0.482 nan 8.230 nan 0.000 0.499 96 L N 3.240 124.192 121.223 -0.452 0.000 2.296 96 L HA 0.603 4.943 4.340 0.000 0.000 0.286 96 L C -0.352 176.236 176.870 -0.471 0.000 1.023 96 L CA 0.451 55.082 54.840 -0.348 0.000 0.812 96 L CB 0.690 42.605 42.059 -0.239 0.000 1.223 96 L HN 0.714 nan 8.230 nan 0.000 0.421 97 E N 5.294 125.205 120.200 -0.481 0.000 2.266 97 E HA 0.518 4.868 4.350 0.000 0.000 0.268 97 E C -1.370 174.932 176.600 -0.496 0.000 0.879 97 E CA -0.626 55.493 56.400 -0.468 0.000 0.762 97 E CB 2.616 32.078 29.700 -0.397 0.000 1.199 97 E HN 0.515 nan 8.360 nan 0.000 0.422 98 I N 2.030 122.461 120.570 -0.232 0.000 2.448 98 I HA 0.338 4.508 4.170 0.000 0.000 0.281 98 I C -0.525 175.585 176.117 -0.012 0.000 1.027 98 I CA -0.382 60.851 61.300 -0.112 0.000 1.111 98 I CB 1.787 39.747 38.000 -0.067 0.000 1.236 98 I HN 0.430 nan 8.210 nan 0.000 0.452 99 A N 6.370 129.231 122.820 0.068 0.000 2.260 99 A HA 0.734 5.054 4.320 0.000 0.000 0.314 99 A C -0.317 177.330 177.584 0.105 0.000 1.257 99 A CA -0.516 51.598 52.037 0.128 0.000 0.871 99 A CB 0.701 19.853 19.000 0.253 0.000 1.166 99 A HN 0.436 nan 8.150 nan 0.000 0.522 100 V N 4.505 124.465 119.914 0.076 0.000 2.461 100 V HA 0.314 4.434 4.120 0.000 0.000 0.275 100 V C 0.094 176.225 176.094 0.062 0.000 1.047 100 V CA 0.082 62.436 62.300 0.091 0.000 0.955 100 V CB 0.604 32.487 31.823 0.099 0.000 0.988 100 V HN 0.734 nan 8.190 nan 0.000 0.471 101 L N 4.833 126.090 121.223 0.058 0.000 2.333 101 L HA 0.723 5.063 4.340 0.000 0.000 0.269 101 L C -0.282 176.525 176.870 -0.106 0.000 1.010 101 L CA -0.743 54.059 54.840 -0.064 0.000 0.818 101 L CB 1.978 43.976 42.059 -0.102 0.000 1.306 101 L HN 0.538 nan 8.230 nan 0.000 0.430 102 K N 0.955 121.193 120.400 -0.269 0.000 2.513 102 K HA 0.761 5.081 4.320 0.000 0.000 0.251 102 K C -0.752 175.629 176.600 -0.366 0.000 0.939 102 K CA -0.228 55.736 56.287 -0.539 0.000 0.793 102 K CB 2.350 34.436 32.500 -0.689 0.000 1.241 102 K HN 0.838 nan 8.250 nan 0.000 0.431 103 G N 2.345 110.942 108.800 -0.338 0.000 2.350 103 G HA2 -0.029 3.931 3.960 0.000 0.000 0.276 103 G HA3 -0.029 3.931 3.960 0.000 0.000 0.276 103 G C -1.707 173.109 174.900 -0.141 0.000 1.313 103 G CA -0.815 44.161 45.100 -0.208 0.000 0.903 103 G HN 0.700 nan 8.290 nan 0.000 0.490 104 D N 0.199 120.546 120.400 -0.089 0.000 2.455 104 D HA 0.289 4.929 4.640 0.000 0.000 0.241 104 D C 2.017 178.292 176.300 -0.040 0.000 1.138 104 D CA -0.108 53.861 54.000 -0.052 0.000 0.877 104 D CB 0.471 41.253 40.800 -0.030 0.000 1.187 104 D HN 0.301 nan 8.370 nan 0.000 0.451 105 M N 3.115 122.700 119.600 -0.026 0.000 2.296 105 M HA 0.000 4.480 4.480 0.000 0.000 0.265 105 M C 2.051 178.355 176.300 0.006 0.000 1.064 105 M CA 1.028 56.322 55.300 -0.011 0.000 1.109 105 M CB -1.045 31.554 32.600 -0.003 0.000 1.396 105 M HN 0.659 nan 8.290 nan 0.000 0.430 106 G N 0.705 109.509 108.800 0.008 0.000 2.421 106 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 106 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 106 G C 1.138 176.072 174.900 0.057 0.000 1.171 106 G CA 0.835 45.947 45.100 0.021 0.000 0.775 106 G HN 0.344 nan 8.290 nan 0.000 0.543 107 D N 0.240 120.667 120.400 0.046 0.000 2.117 107 D HA -0.094 4.546 4.640 0.000 0.000 0.197 107 D C 2.777 179.109 176.300 0.054 0.000 0.987 107 D CA 0.774 54.814 54.000 0.067 0.000 0.829 107 D CB -0.524 40.289 40.800 0.021 0.000 0.961 107 D HN 0.190 nan 8.370 nan 0.000 0.460 108 V N 0.887 120.806 119.914 0.009 0.000 2.343 108 V HA -0.245 3.875 4.120 0.000 0.000 0.247 108 V C 2.456 178.600 176.094 0.084 0.000 1.051 108 V CA 1.628 63.929 62.300 0.003 0.000 1.036 108 V CB -0.488 31.314 31.823 -0.036 0.000 0.654 108 V HN 0.214 nan 8.190 nan 0.000 0.451 109 Q N -1.002 118.844 119.800 0.075 0.000 2.167 109 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 109 Q C 2.286 178.361 176.000 0.126 0.000 0.970 109 Q CA 1.719 57.571 55.803 0.083 0.000 0.855 109 Q CB -0.255 28.514 28.738 0.052 0.000 0.911 109 Q HN 0.746 nan 8.270 nan 0.000 0.438 110 H N 0.174 119.258 119.070 0.023 0.000 2.357 110 H HA -0.141 4.415 4.556 0.000 0.000 0.301 110 H C 1.584 176.910 175.328 -0.003 0.000 1.082 110 H CA 1.418 57.469 56.048 0.006 0.000 1.342 110 H CB -0.367 29.400 29.762 0.009 0.000 1.389 110 H HN 0.250 nan 8.280 nan 0.000 0.511 111 F N 0.838 120.654 119.950 -0.223 0.000 2.075 111 F HA -0.126 4.401 4.527 0.000 0.000 0.297 111 F C 2.562 178.242 175.800 -0.201 0.000 1.113 111 F CA 1.901 59.696 58.000 -0.342 0.000 1.218 111 F CB -0.842 37.946 39.000 -0.353 0.000 0.984 111 F HN 0.249 nan 8.300 nan 0.000 0.472 112 A N 0.117 123.003 122.820 0.111 0.000 1.883 112 A HA -0.236 4.084 4.320 0.000 0.000 0.217 112 A C 1.999 179.527 177.584 -0.093 0.000 1.186 112 A CA 2.092 54.143 52.037 0.024 0.000 0.624 112 A CB -1.177 17.883 19.000 0.100 0.000 0.822 112 A HN 0.471 nan 8.150 nan 0.000 0.444 113 D N 0.156 120.526 120.400 -0.050 0.000 2.133 113 D HA -0.147 4.493 4.640 0.000 0.000 0.195 113 D C 1.416 177.643 176.300 -0.121 0.000 0.997 113 D CA 1.577 55.549 54.000 -0.047 0.000 0.840 113 D CB -0.373 40.446 40.800 0.032 0.000 0.947 113 D HN 0.401 nan 8.370 nan 0.000 0.452 114 D N -0.320 119.951 120.400 -0.215 0.000 2.117 114 D HA -0.080 4.560 4.640 0.000 0.000 0.198 114 D C 2.310 178.419 176.300 -0.319 0.000 0.982 114 D CA 0.302 54.142 54.000 -0.266 0.000 0.828 114 D CB -0.188 40.390 40.800 -0.369 0.000 0.967 114 D HN 0.063 nan 8.370 nan 0.000 0.464 115 V N 1.229 120.877 119.914 -0.442 0.000 2.261 115 V HA -0.217 3.903 4.120 0.000 0.000 0.246 115 V C 2.503 178.395 176.094 -0.337 0.000 1.047 115 V CA 1.206 63.223 62.300 -0.472 0.000 1.015 115 V CB -0.368 31.092 31.823 -0.605 0.000 0.642 115 V HN 0.189 nan 8.190 nan 0.000 0.446 116 I N 0.539 120.969 120.570 -0.232 0.000 2.454 116 I HA -0.186 3.984 4.170 0.000 0.000 0.254 116 I C 2.416 178.470 176.117 -0.106 0.000 1.156 116 I CA 1.261 62.483 61.300 -0.130 0.000 1.433 116 I CB -0.453 37.515 38.000 -0.054 0.000 1.082 116 I HN 0.284 nan 8.210 nan 0.000 0.432 117 A N -0.326 122.424 122.820 -0.117 0.000 2.167 117 A HA -0.025 4.295 4.320 0.000 0.000 0.214 117 A C 1.050 178.579 177.584 -0.091 0.000 1.151 117 A CA 0.383 52.368 52.037 -0.086 0.000 0.735 117 A CB -0.189 18.767 19.000 -0.074 0.000 0.802 117 A HN 0.277 nan 8.150 nan 0.000 0.467 118 Q N 0.559 120.283 119.800 -0.126 0.000 2.313 118 Q HA 0.325 4.665 4.340 0.000 0.000 0.266 118 Q C 0.444 176.395 176.000 -0.082 0.000 0.989 118 Q CA 0.238 55.972 55.803 -0.115 0.000 0.890 118 Q CB 0.008 28.649 28.738 -0.161 0.000 1.200 118 Q HN 0.506 nan 8.270 nan 0.000 0.396 119 R N 0.897 121.361 120.500 -0.060 0.000 2.522 119 R HA 0.370 4.710 4.340 0.000 0.000 0.284 119 R C 1.294 177.576 176.300 -0.031 0.000 1.032 119 R CA 0.661 56.737 56.100 -0.040 0.000 1.049 119 R CB -0.722 29.560 30.300 -0.030 0.000 0.956 119 R HN 0.984 nan 8.270 nan 0.000 0.422 120 G N 0.191 108.982 108.800 -0.015 0.000 2.232 120 G HA2 -0.199 3.761 3.960 0.000 0.000 0.226 120 G HA3 -0.199 3.761 3.960 0.000 0.000 0.226 120 G C 0.202 175.131 174.900 0.049 0.000 0.996 120 G CA 0.080 45.191 45.100 0.018 0.000 0.626 120 G HN 1.266 nan 8.290 nan 0.000 0.509 121 V N 1.927 121.845 119.914 0.007 0.000 2.432 121 V HA 0.652 4.772 4.120 0.000 0.000 0.271 121 V C 0.720 176.818 176.094 0.006 0.000 1.046 121 V CA -0.030 62.293 62.300 0.038 0.000 0.945 121 V CB 1.097 32.884 31.823 -0.060 0.000 0.992 121 V HN 0.445 nan 8.190 nan 0.000 0.471 122 R N 2.845 123.353 120.500 0.012 0.000 2.854 122 R HA 0.620 4.960 4.340 0.000 0.000 0.271 122 R C 0.084 176.300 176.300 -0.140 0.000 0.996 122 R CA -0.863 55.109 56.100 -0.214 0.000 0.961 122 R CB 0.879 30.926 30.300 -0.422 0.000 1.182 122 R HN 0.815 nan 8.270 nan 0.000 0.479 123 H N -1.644 117.485 119.070 0.099 0.000 2.820 123 H HA -0.144 4.412 4.556 -0.000 0.000 0.295 123 H C 0.224 175.644 175.328 0.153 0.000 1.187 123 H CA 0.682 56.789 56.048 0.098 0.000 1.144 123 H CB -1.848 27.952 29.762 0.063 0.000 1.354 123 H HN 0.881 nan 8.280 nan 0.000 0.395 124 G N 0.185 109.111 108.800 0.210 0.000 2.340 124 G HA2 0.257 4.217 3.960 0.000 0.000 0.245 124 G HA3 0.257 4.217 3.960 0.000 0.000 0.245 124 G C -0.305 174.752 174.900 0.262 0.000 1.294 124 G CA 0.314 45.555 45.100 0.235 0.000 0.896 124 G HN 0.576 nan 8.290 nan 0.000 0.522 125 H N 1.053 120.212 119.070 0.148 0.000 2.954 125 H HA 0.572 5.128 4.556 -0.000 0.000 0.361 125 H C -1.549 173.845 175.328 0.109 0.000 1.122 125 H CA -0.834 55.279 56.048 0.108 0.000 1.217 125 H CB 1.852 31.669 29.762 0.092 0.000 1.776 125 H HN 0.514 nan 8.280 nan 0.000 0.533 126 L N 3.664 124.655 121.223 -0.387 0.000 2.385 126 L HA 0.481 4.821 4.340 0.000 0.000 0.273 126 L C -1.311 175.381 176.870 -0.297 0.000 0.990 126 L CA -0.532 54.193 54.840 -0.192 0.000 0.821 126 L CB 1.881 43.897 42.059 -0.072 0.000 1.279 126 L HN 0.778 nan 8.230 nan 0.000 0.412 127 Q N 4.207 123.946 119.800 -0.102 0.000 2.341 127 Q HA 0.498 4.838 4.340 0.000 0.000 0.268 127 Q C -1.651 174.356 176.000 0.011 0.000 1.013 127 Q CA -0.214 55.567 55.803 -0.036 0.000 0.798 127 Q CB 1.396 30.162 28.738 0.046 0.000 1.253 127 Q HN 0.760 nan 8.270 nan 0.000 0.457 128 C N 4.897 124.202 119.300 0.007 0.000 2.369 128 C HA 0.513 4.973 4.460 0.000 0.000 0.358 128 C C -0.131 174.885 174.990 0.044 0.000 1.274 128 C CA -0.643 58.391 59.018 0.028 0.000 1.935 128 C CB -0.375 27.374 27.740 0.016 0.000 2.431 128 C HN 0.839 nan 8.230 nan 0.000 0.545 129 L N 5.453 126.719 121.223 0.072 0.000 2.502 129 L HA 0.295 4.635 4.340 0.000 0.000 0.247 129 L C -2.268 174.660 176.870 0.098 0.000 1.180 129 L CA -1.292 53.599 54.840 0.085 0.000 0.956 129 L CB 0.413 42.538 42.059 0.109 0.000 1.282 129 L HN 0.425 nan 8.230 nan 0.000 0.470 130 P HA 0.029 nan 4.420 nan 0.000 0.272 130 P C -0.377 176.960 177.300 0.062 0.000 1.223 130 P CA -0.478 62.652 63.100 0.051 0.000 0.784 130 P CB 0.683 32.401 31.700 0.030 0.000 0.923 131 K N 2.157 122.592 120.400 0.059 0.000 2.511 131 K HA -0.029 4.291 4.320 0.000 0.000 0.280 131 K C 0.154 176.780 176.600 0.044 0.000 1.008 131 K CA 0.466 56.791 56.287 0.064 0.000 1.050 131 K CB 0.183 32.711 32.500 0.046 0.000 0.889 131 K HN 0.397 nan 8.250 nan 0.000 0.484 132 E N 0.000 120.226 120.200 0.043 0.000 2.725 132 E HA 0.000 4.350 4.350 0.000 0.000 0.291 132 E CA 0.000 56.417 56.400 0.028 0.000 0.976 132 E CB 0.000 29.714 29.700 0.024 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440