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 2dge_1_D DATA FIRST_RESID 71 DATA SEQUENCE QTLDIQRGAT LFNRACIGCH DTGGNIIQPG ATLFTKDLER NGVDTEEEIY DATA SEQUENCE RVTYFGKGRM PGFGEKcTPR GQcTFGPRLQ DEEIKLLAEF VKFQADQGWP 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 71 Q HA 0.000 nan 4.340 nan 0.000 0.214 71 Q C 0.000 175.965 176.000 -0.058 0.000 1.003 71 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 71 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 72 T N -0.881 113.613 114.554 -0.100 0.000 2.788 72 T HA 0.369 4.721 4.350 0.003 0.000 0.287 72 T C 1.551 176.215 174.700 -0.060 0.000 1.007 72 T CA -0.481 61.567 62.100 -0.088 0.000 1.005 72 T CB 0.438 69.231 68.868 -0.125 0.000 1.012 72 T HN 0.585 nan 8.240 nan 0.000 0.530 73 L N 0.154 121.348 121.223 -0.047 0.000 2.042 73 L HA -0.084 4.258 4.340 0.003 0.000 0.210 73 L C 2.510 179.361 176.870 -0.033 0.000 1.076 73 L CA 1.484 56.304 54.840 -0.033 0.000 0.749 73 L CB -0.659 41.383 42.059 -0.028 0.000 0.893 73 L HN 0.664 nan 8.230 nan 0.000 0.432 74 D N 0.194 120.569 120.400 -0.042 0.000 2.117 74 D HA -0.135 4.507 4.640 0.003 0.000 0.197 74 D C 2.275 178.568 176.300 -0.013 0.000 0.987 74 D CA 1.212 55.194 54.000 -0.030 0.000 0.829 74 D CB -0.076 40.700 40.800 -0.039 0.000 0.961 74 D HN 0.283 nan 8.370 nan 0.000 0.460 75 I N 0.577 121.126 120.570 -0.036 0.000 2.252 75 I HA -0.268 3.904 4.170 0.003 0.000 0.245 75 I C 2.426 178.576 176.117 0.056 0.000 1.102 75 I CA 1.005 62.334 61.300 0.048 0.000 1.385 75 I CB -0.168 37.794 38.000 -0.062 0.000 1.064 75 I HN -0.010 nan 8.210 nan 0.000 0.414 76 Q N 0.098 119.899 119.800 0.002 0.000 2.061 76 Q HA -0.271 4.071 4.340 0.003 0.000 0.204 76 Q C 2.345 178.312 176.000 -0.055 0.000 0.984 76 Q CA 1.637 57.431 55.803 -0.014 0.000 0.846 76 Q CB -0.155 28.575 28.738 -0.014 0.000 0.902 76 Q HN 0.232 nan 8.270 nan 0.000 0.421 77 R N 0.261 120.732 120.500 -0.048 0.000 2.075 77 R HA -0.076 4.266 4.340 0.003 0.000 0.232 77 R C 2.121 178.355 176.300 -0.110 0.000 1.126 77 R CA 1.710 57.775 56.100 -0.059 0.000 0.963 77 R CB -0.959 29.322 30.300 -0.032 0.000 0.858 77 R HN 0.325 nan 8.270 nan 0.000 0.435 78 G N -0.327 108.402 108.800 -0.119 0.000 2.440 78 G HA2 -0.273 3.689 3.960 0.003 0.000 0.218 78 G HA3 -0.273 3.689 3.960 0.003 0.000 0.218 78 G C 1.546 176.020 174.900 -0.709 0.000 1.154 78 G CA 0.924 45.887 45.100 -0.230 0.000 0.767 78 G HN 0.488 nan 8.290 nan 0.000 0.552 79 A N 0.165 122.493 122.820 -0.820 0.000 1.902 79 A HA -0.004 4.318 4.320 0.003 0.000 0.217 79 A C 2.532 179.926 177.584 -0.317 0.000 1.181 79 A CA 2.428 53.956 52.037 -0.848 0.000 0.623 79 A CB -0.961 17.849 19.000 -0.317 0.000 0.818 79 A HN 0.296 nan 8.150 nan 0.000 0.443 80 T N 0.572 115.014 114.554 -0.187 0.000 2.684 80 T HA -0.124 4.228 4.350 0.003 0.000 0.267 80 T C 1.805 176.457 174.700 -0.080 0.000 1.036 80 T CA 1.605 63.651 62.100 -0.090 0.000 1.148 80 T CB -0.406 68.424 68.868 -0.063 0.000 0.863 80 T HN 0.372 nan 8.240 nan 0.000 0.436 81 L N -0.398 120.760 121.223 -0.107 0.000 2.056 81 L HA -0.006 4.336 4.340 0.003 0.000 0.207 81 L C 2.242 179.062 176.870 -0.082 0.000 1.078 81 L CA 1.253 56.039 54.840 -0.089 0.000 0.749 81 L CB -0.524 41.484 42.059 -0.086 0.000 0.901 81 L HN 0.192 nan 8.230 nan 0.000 0.433 82 F N 1.112 120.910 119.950 -0.253 0.000 2.134 82 F HA -0.222 4.306 4.527 0.002 0.000 0.299 82 F C 2.157 177.911 175.800 -0.078 0.000 1.097 82 F CA 1.853 59.754 58.000 -0.165 0.000 1.264 82 F CB -0.322 38.545 39.000 -0.222 0.000 1.001 82 F HN 0.108 nan 8.300 nan 0.000 0.479 83 N N -0.640 118.133 118.700 0.121 0.000 2.453 83 N HA -0.105 4.637 4.740 0.003 0.000 0.183 83 N C 1.674 177.173 175.510 -0.018 0.000 1.041 83 N CA 0.422 53.520 53.050 0.080 0.000 0.900 83 N CB 0.018 38.557 38.487 0.087 0.000 0.961 83 N HN 0.332 nan 8.380 nan 0.000 0.443 84 R N 0.221 120.687 120.500 -0.055 0.000 2.074 84 R HA 0.179 4.521 4.340 0.003 0.000 0.218 84 R C 1.790 178.036 176.300 -0.090 0.000 1.137 84 R CA 1.028 57.094 56.100 -0.057 0.000 0.998 84 R CB 0.021 30.295 30.300 -0.044 0.000 0.895 84 R HN 0.105 nan 8.270 nan 0.000 0.442 85 A N -0.533 122.188 122.820 -0.165 0.000 2.197 85 A HA 0.066 4.388 4.320 0.003 0.000 0.210 85 A C 1.605 179.020 177.584 -0.281 0.000 1.180 85 A CA 0.204 52.127 52.037 -0.190 0.000 0.846 85 A CB 0.265 19.074 19.000 -0.318 0.000 0.884 85 A HN 0.400 nan 8.150 nan 0.000 0.487 86 C N -2.025 116.997 119.300 -0.463 0.000 3.637 86 C HA 0.347 4.809 4.460 0.003 0.000 0.439 86 C C 2.013 176.654 174.990 -0.583 0.000 1.443 86 C CA -0.083 58.570 59.018 -0.608 0.000 2.037 86 C CB -0.911 26.155 27.740 -1.123 0.000 2.957 86 C HN 0.626 nan 8.230 nan 0.000 0.669 87 I N 2.546 122.813 120.570 -0.505 0.000 2.454 87 I HA -0.074 4.098 4.170 0.003 0.000 0.254 87 I C 2.341 178.397 176.117 -0.103 0.000 1.156 87 I CA 1.629 62.806 61.300 -0.205 0.000 1.433 87 I CB -0.230 37.764 38.000 -0.009 0.000 1.082 87 I HN 0.440 nan 8.210 nan 0.000 0.432 88 G N -0.149 108.577 108.800 -0.122 0.000 2.440 88 G HA2 -0.284 3.678 3.960 0.003 0.000 0.218 88 G HA3 -0.284 3.678 3.960 0.003 0.000 0.218 88 G C 1.470 176.294 174.900 -0.126 0.000 1.154 88 G CA 1.244 46.287 45.100 -0.094 0.000 0.767 88 G HN 0.527 nan 8.290 nan 0.000 0.552 89 C N -1.087 118.089 119.300 -0.207 0.000 3.019 89 C HA 0.359 4.821 4.460 0.003 0.000 0.295 89 C C 1.060 175.800 174.990 -0.418 0.000 1.256 89 C CA -0.369 58.446 59.018 -0.337 0.000 1.706 89 C CB -0.392 27.064 27.740 -0.474 0.000 2.153 89 C HN 0.479 nan 8.230 nan 0.000 0.618 90 H N -0.076 118.944 119.070 -0.082 0.000 2.549 90 H HA 0.183 4.740 4.556 0.003 0.000 0.253 90 H C -0.467 174.877 175.328 0.027 0.000 1.170 90 H CA -0.304 55.720 56.048 -0.040 0.000 0.943 90 H CB -0.227 29.538 29.762 0.005 0.000 1.849 90 H HN 0.336 nan 8.280 nan 0.000 0.603 91 D N 2.110 122.571 120.400 0.100 0.000 2.533 91 D HA -0.089 4.553 4.640 0.003 0.000 0.236 91 D C 0.931 177.274 176.300 0.073 0.000 1.137 91 D CA 1.620 55.700 54.000 0.133 0.000 0.867 91 D CB 0.630 41.475 40.800 0.075 0.000 1.170 91 D HN 0.613 nan 8.370 nan 0.000 0.474 92 T N 0.899 115.512 114.554 0.099 0.000 4.093 92 T HA -0.217 4.135 4.350 0.003 0.000 0.334 92 T C 1.101 175.608 174.700 -0.322 0.000 0.773 92 T CA 1.588 63.708 62.100 0.034 0.000 1.900 92 T CB -2.210 66.725 68.868 0.111 0.000 1.911 92 T HN 1.438 nan 8.240 nan 0.000 0.844 93 G N -1.310 106.948 108.800 -0.904 0.000 2.159 93 G HA2 0.095 4.057 3.960 0.003 0.000 0.256 93 G HA3 0.095 4.057 3.960 0.003 0.000 0.256 93 G C 0.946 175.566 174.900 -0.467 0.000 0.977 93 G CA 0.565 44.627 45.100 -1.730 0.000 0.652 93 G HN 1.917 nan 8.290 nan 0.000 0.531 94 G N -0.706 108.033 108.800 -0.101 0.000 2.489 94 G HA2 0.469 4.431 3.960 0.003 0.000 0.271 94 G HA3 0.469 4.431 3.960 0.003 0.000 0.271 94 G C -0.106 174.870 174.900 0.127 0.000 1.427 94 G CA 0.230 45.363 45.100 0.055 0.000 1.057 94 G HN 0.670 nan 8.290 nan 0.000 0.532 95 N N -0.804 117.940 118.700 0.073 0.000 2.549 95 N HA 0.131 4.873 4.740 0.003 0.000 0.290 95 N C 0.372 175.861 175.510 -0.036 0.000 1.122 95 N CA -0.568 52.504 53.050 0.035 0.000 0.885 95 N CB 1.907 40.454 38.487 0.100 0.000 1.455 95 N HN 0.335 nan 8.380 nan 0.000 0.521 96 I N 3.414 123.927 120.570 -0.094 0.000 2.830 96 I HA 0.028 4.200 4.170 0.003 0.000 0.263 96 I C 0.988 177.065 176.117 -0.066 0.000 1.230 96 I CA 0.817 62.072 61.300 -0.075 0.000 1.480 96 I CB 0.349 38.296 38.000 -0.089 0.000 1.095 96 I HN 0.562 nan 8.210 nan 0.000 0.455 97 I N -0.764 119.762 120.570 -0.073 0.000 3.194 97 I HA 0.005 4.177 4.170 0.003 0.000 0.271 97 I C 0.679 176.779 176.117 -0.028 0.000 1.150 97 I CA 0.113 61.380 61.300 -0.054 0.000 1.440 97 I CB 0.329 38.289 38.000 -0.068 0.000 1.276 97 I HN 0.063 nan 8.210 nan 0.000 0.457 98 Q N 2.242 122.034 119.800 -0.014 0.000 2.413 98 Q HA 0.383 4.725 4.340 0.003 0.000 0.258 98 Q C -2.580 173.430 176.000 0.015 0.000 1.037 98 Q CA -2.368 53.439 55.803 0.007 0.000 0.764 98 Q CB 1.218 29.971 28.738 0.026 0.000 1.217 98 Q HN -0.077 nan 8.270 nan 0.000 0.490 99 P HA 0.156 nan 4.420 nan 0.000 0.266 99 P C 0.420 177.728 177.300 0.015 0.000 1.195 99 P CA 1.089 64.192 63.100 0.004 0.000 0.768 99 P CB 0.818 32.516 31.700 -0.004 0.000 0.838 100 G N 2.041 110.849 108.800 0.015 0.000 2.179 100 G HA2 -0.186 3.776 3.960 0.003 0.000 0.260 100 G HA3 -0.186 3.776 3.960 0.003 0.000 0.260 100 G C 0.498 175.427 174.900 0.047 0.000 0.977 100 G CA 0.129 45.243 45.100 0.024 0.000 0.641 100 G HN 0.833 nan 8.290 nan 0.000 0.533 101 A N 0.416 123.274 122.820 0.062 0.000 2.812 101 A HA 0.697 5.019 4.320 0.003 0.000 0.294 101 A C 0.918 178.578 177.584 0.127 0.000 1.014 101 A CA 1.180 53.272 52.037 0.091 0.000 1.024 101 A CB -0.221 18.834 19.000 0.091 0.000 1.162 101 A HN 1.557 nan 8.150 nan 0.000 0.511 102 T N -2.139 112.490 114.554 0.126 0.000 2.698 102 T HA 0.410 4.762 4.350 0.003 0.000 0.295 102 T C 0.817 175.598 174.700 0.135 0.000 1.007 102 T CA -0.329 61.868 62.100 0.162 0.000 0.980 102 T CB 0.299 69.299 68.868 0.219 0.000 1.036 102 T HN 0.209 nan 8.240 nan 0.000 0.526 103 L N -0.118 121.127 121.223 0.037 0.000 2.653 103 L HA 0.332 4.674 4.340 0.003 0.000 0.232 103 L C -0.147 176.806 176.870 0.138 0.000 1.169 103 L CA -0.370 54.477 54.840 0.013 0.000 0.951 103 L CB -0.707 41.286 42.059 -0.109 0.000 1.181 103 L HN 0.495 nan 8.230 nan 0.000 0.460 104 F N -0.179 119.821 119.950 0.083 0.000 2.382 104 F HA 0.091 4.620 4.527 0.004 0.000 0.331 104 F C 2.021 177.885 175.800 0.107 0.000 1.121 104 F CA 0.028 58.120 58.000 0.154 0.000 1.183 104 F CB 0.985 40.032 39.000 0.078 0.000 1.207 104 F HN -0.136 nan 8.300 nan 0.000 0.555 105 T N 0.927 115.631 114.554 0.249 0.000 2.624 105 T HA -0.221 4.131 4.350 0.003 0.000 0.268 105 T C 2.081 176.855 174.700 0.124 0.000 1.041 105 T CA 1.429 63.611 62.100 0.137 0.000 1.159 105 T CB -0.092 68.830 68.868 0.091 0.000 0.863 105 T HN 0.344 nan 8.240 nan 0.000 0.434 106 K N 1.131 121.612 120.400 0.134 0.000 2.057 106 K HA -0.057 4.265 4.320 0.003 0.000 0.207 106 K C 2.063 178.714 176.600 0.085 0.000 1.049 106 K CA 1.196 57.537 56.287 0.089 0.000 0.931 106 K CB -0.737 31.803 32.500 0.067 0.000 0.714 106 K HN 0.351 nan 8.250 nan 0.000 0.440 107 D N 0.663 121.129 120.400 0.111 0.000 2.117 107 D HA -0.076 4.566 4.640 0.003 0.000 0.198 107 D C 2.088 178.443 176.300 0.091 0.000 0.982 107 D CA 0.689 54.747 54.000 0.096 0.000 0.828 107 D CB -0.180 40.689 40.800 0.115 0.000 0.967 107 D HN 0.061 nan 8.370 nan 0.000 0.464 108 L N 0.773 122.059 121.223 0.105 0.000 2.042 108 L HA -0.183 4.159 4.340 0.003 0.000 0.210 108 L C 2.346 179.259 176.870 0.071 0.000 1.076 108 L CA 1.288 56.181 54.840 0.088 0.000 0.749 108 L CB -0.377 41.736 42.059 0.090 0.000 0.893 108 L HN 0.039 nan 8.230 nan 0.000 0.432 109 E N -0.266 119.974 120.200 0.066 0.000 2.051 109 E HA -0.248 4.104 4.350 0.003 0.000 0.192 109 E C 2.339 178.968 176.600 0.047 0.000 0.991 109 E CA 0.983 57.414 56.400 0.052 0.000 0.799 109 E CB -0.099 29.629 29.700 0.047 0.000 0.748 109 E HN 0.300 nan 8.360 nan 0.000 0.449 110 R N 0.652 121.181 120.500 0.048 0.000 2.127 110 R HA -0.123 4.219 4.340 0.003 0.000 0.238 110 R C 1.139 177.465 176.300 0.042 0.000 1.134 110 R CA 1.520 57.645 56.100 0.041 0.000 0.975 110 R CB -0.019 30.305 30.300 0.039 0.000 0.865 110 R HN 0.109 nan 8.270 nan 0.000 0.447 111 N N -1.360 117.371 118.700 0.051 0.000 2.336 111 N HA 0.102 4.844 4.740 0.003 0.000 0.189 111 N C 0.365 175.907 175.510 0.053 0.000 1.113 111 N CA 0.594 53.676 53.050 0.053 0.000 0.858 111 N CB 1.247 39.771 38.487 0.063 0.000 0.970 111 N HN 0.329 nan 8.380 nan 0.000 0.471 112 G N 0.230 109.061 108.800 0.051 0.000 2.160 112 G HA2 -0.246 3.716 3.960 0.003 0.000 0.251 112 G HA3 -0.246 3.716 3.960 0.003 0.000 0.251 112 G C 0.068 175.004 174.900 0.059 0.000 1.008 112 G CA 0.317 45.447 45.100 0.050 0.000 0.724 112 G HN 0.211 nan 8.290 nan 0.000 0.514 113 V N 0.962 120.916 119.914 0.067 0.000 2.852 113 V HA 0.231 4.353 4.120 0.003 0.000 0.359 113 V C 1.403 177.540 176.094 0.072 0.000 1.244 113 V CA 0.380 62.726 62.300 0.078 0.000 1.371 113 V CB 0.255 32.131 31.823 0.087 0.000 1.491 113 V HN 0.436 nan 8.190 nan 0.000 0.603 114 D N 0.579 121.016 120.400 0.061 0.000 2.120 114 D HA -0.075 4.567 4.640 0.003 0.000 0.202 114 D C 1.391 177.721 176.300 0.050 0.000 0.972 114 D CA 1.151 55.182 54.000 0.052 0.000 0.837 114 D CB -0.451 40.375 40.800 0.043 0.000 0.989 114 D HN 0.548 nan 8.370 nan 0.000 0.469 115 T N -2.272 112.314 114.554 0.053 0.000 2.899 115 T HA 0.221 4.573 4.350 0.003 0.000 0.284 115 T C 0.987 175.728 174.700 0.067 0.000 1.004 115 T CA -0.692 61.438 62.100 0.050 0.000 1.043 115 T CB 2.071 70.966 68.868 0.045 0.000 1.013 115 T HN 0.094 nan 8.240 nan 0.000 0.518 116 E N 0.347 120.583 120.200 0.060 0.000 2.153 116 E HA -0.178 4.174 4.350 0.003 0.000 0.194 116 E C 1.705 178.373 176.600 0.113 0.000 0.988 116 E CA 1.242 57.690 56.400 0.080 0.000 0.811 116 E CB -0.012 29.722 29.700 0.057 0.000 0.746 116 E HN 0.822 nan 8.360 nan 0.000 0.466 117 E N 0.450 120.700 120.200 0.083 0.000 2.110 117 E HA -0.175 4.177 4.350 0.003 0.000 0.193 117 E C 1.972 178.672 176.600 0.167 0.000 0.988 117 E CA 1.004 57.460 56.400 0.094 0.000 0.804 117 E CB 0.027 29.753 29.700 0.043 0.000 0.745 117 E HN 0.165 nan 8.360 nan 0.000 0.458 118 E N 0.247 120.529 120.200 0.137 0.000 2.107 118 E HA -0.085 4.267 4.350 0.003 0.000 0.191 118 E C 2.117 178.822 176.600 0.175 0.000 0.982 118 E CA 0.546 57.035 56.400 0.149 0.000 0.809 118 E CB -0.066 29.699 29.700 0.107 0.000 0.756 118 E HN 0.338 nan 8.360 nan 0.000 0.459 119 I N 0.228 120.896 120.570 0.163 0.000 2.163 119 I HA -0.318 3.854 4.170 0.003 0.000 0.243 119 I C 2.443 178.681 176.117 0.201 0.000 1.085 119 I CA 1.260 62.657 61.300 0.162 0.000 1.347 119 I CB -0.400 37.684 38.000 0.141 0.000 1.044 119 I HN 0.105 nan 8.210 nan 0.000 0.408 120 Y N 1.694 122.064 120.300 0.116 0.000 2.128 120 Y HA -0.304 4.247 4.550 0.002 0.000 0.284 120 Y C 2.863 178.872 175.900 0.181 0.000 1.154 120 Y CA 1.749 59.928 58.100 0.131 0.000 1.149 120 Y CB -0.221 38.299 38.460 0.100 0.000 0.976 120 Y HN -0.027 nan 8.280 nan 0.000 0.505 121 R N -0.058 120.680 120.500 0.396 0.000 2.073 121 R HA -0.158 4.184 4.340 0.003 0.000 0.234 121 R C 2.039 178.550 176.300 0.351 0.000 1.134 121 R CA 2.002 58.353 56.100 0.419 0.000 0.952 121 R CB -0.753 29.763 30.300 0.360 0.000 0.850 121 R HN 0.381 nan 8.270 nan 0.000 0.433 122 V N 0.719 120.781 119.914 0.246 0.000 2.295 122 V HA -0.221 3.901 4.120 0.003 0.000 0.246 122 V C 2.323 178.531 176.094 0.190 0.000 1.049 122 V CA 2.340 64.767 62.300 0.212 0.000 1.024 122 V CB -0.656 31.267 31.823 0.165 0.000 0.648 122 V HN 0.470 nan 8.190 nan 0.000 0.447 123 T N -1.278 113.353 114.554 0.128 0.000 2.788 123 T HA -0.225 4.127 4.350 0.003 0.000 0.268 123 T C 1.691 176.433 174.700 0.070 0.000 1.044 123 T CA 1.979 64.137 62.100 0.096 0.000 1.139 123 T CB -0.323 68.535 68.868 -0.016 0.000 0.867 123 T HN 0.596 nan 8.240 nan 0.000 0.454 124 Y N 0.086 120.255 120.300 -0.218 0.000 2.176 124 Y HA 0.058 4.609 4.550 0.002 0.000 0.291 124 Y C 1.614 177.293 175.900 -0.369 0.000 1.122 124 Y CA 1.281 59.123 58.100 -0.430 0.000 1.128 124 Y CB -0.017 37.962 38.460 -0.801 0.000 1.005 124 Y HN 0.185 nan 8.280 nan 0.000 0.509 125 F N -0.097 120.019 119.950 0.276 0.000 2.714 125 F HA 0.337 4.867 4.527 0.005 0.000 0.294 125 F C 1.258 177.118 175.800 0.100 0.000 1.120 125 F CA 0.490 58.614 58.000 0.207 0.000 1.398 125 F CB 0.195 39.320 39.000 0.208 0.000 1.120 125 F HN 0.164 nan 8.300 nan 0.000 0.589 126 G N 1.513 110.462 108.800 0.248 0.000 2.795 126 G HA2 -0.200 3.762 3.960 0.003 0.000 0.664 126 G HA3 -0.200 3.762 3.960 0.003 0.000 0.664 126 G C -0.720 174.278 174.900 0.162 0.000 1.381 126 G CA -0.527 44.672 45.100 0.164 0.000 0.853 126 G HN 0.287 nan 8.290 nan 0.000 0.545 127 K N 0.229 120.699 120.400 0.117 0.000 2.670 127 K HA 0.542 4.864 4.320 0.003 0.000 0.274 127 K C 1.004 177.646 176.600 0.070 0.000 1.068 127 K CA 0.600 56.946 56.287 0.097 0.000 0.967 127 K CB 0.410 32.975 32.500 0.109 0.000 1.297 127 K HN 2.651 nan 8.250 nan 0.000 0.477 128 G N 3.672 112.503 108.800 0.051 0.000 2.629 128 G HA2 -0.365 3.597 3.960 0.003 0.000 0.313 128 G HA3 -0.365 3.597 3.960 0.003 0.000 0.313 128 G C 0.531 175.441 174.900 0.017 0.000 1.217 128 G CA 0.254 45.373 45.100 0.031 0.000 0.994 128 G HN 0.617 nan 8.290 nan 0.000 0.549 129 R N 0.126 120.631 120.500 0.009 0.000 2.323 129 R HA 0.130 4.472 4.340 0.003 0.000 0.198 129 R C 1.385 177.679 176.300 -0.010 0.000 0.988 129 R CA 0.701 56.791 56.100 -0.016 0.000 1.041 129 R CB -0.386 29.898 30.300 -0.025 0.000 0.926 129 R HN 0.480 nan 8.270 nan 0.000 0.476 130 M N 2.664 122.285 119.600 0.035 0.000 2.156 130 M HA 0.251 4.733 4.480 0.003 0.000 0.345 130 M C -2.433 173.898 176.300 0.050 0.000 1.398 130 M CA -3.072 52.278 55.300 0.083 0.000 1.148 130 M CB 0.941 33.628 32.600 0.145 0.000 1.663 130 M HN -0.246 nan 8.290 nan 0.000 0.464 131 P HA 0.314 nan 4.420 nan 0.000 0.275 131 P C -0.166 177.034 177.300 -0.166 0.000 1.228 131 P CA -0.194 62.806 63.100 -0.168 0.000 0.786 131 P CB 0.518 31.991 31.700 -0.377 0.000 0.927 132 G N 0.600 109.286 108.800 -0.189 0.000 2.400 132 G HA2 0.413 4.375 3.960 0.003 0.000 0.301 132 G HA3 0.413 4.375 3.960 0.003 0.000 0.301 132 G C -0.459 174.205 174.900 -0.392 0.000 1.154 132 G CA -0.416 44.606 45.100 -0.130 0.000 0.852 132 G HN 0.339 nan 8.290 nan 0.000 0.511 133 F N 0.807 120.600 119.950 -0.262 0.000 2.706 133 F HA 0.292 4.820 4.527 0.002 0.000 0.308 133 F C 1.853 177.364 175.800 -0.480 0.000 1.095 133 F CA -0.230 57.601 58.000 -0.281 0.000 1.244 133 F CB 0.500 39.377 39.000 -0.205 0.000 1.063 133 F HN 0.565 nan 8.300 nan 0.000 0.582 134 G N 0.047 108.372 108.800 -0.791 0.000 2.527 134 G HA2 0.088 4.050 3.960 0.003 0.000 0.248 134 G HA3 0.088 4.050 3.960 0.003 0.000 0.248 134 G C 0.755 175.163 174.900 -0.820 0.000 1.231 134 G CA -0.160 43.996 45.100 -1.572 0.000 0.838 134 G HN 0.225 nan 8.290 nan 0.000 0.570 135 E N 0.348 120.276 120.200 -0.453 0.000 2.160 135 E HA -0.128 4.224 4.350 0.003 0.000 0.195 135 E C 1.795 178.366 176.600 -0.048 0.000 0.991 135 E CA 1.388 57.708 56.400 -0.133 0.000 0.810 135 E CB 0.050 29.750 29.700 -0.000 0.000 0.742 135 E HN 0.543 nan 8.360 nan 0.000 0.466 136 K N -0.499 119.932 120.400 0.052 0.000 2.437 136 K HA 0.167 4.489 4.320 0.003 0.000 0.205 136 K C -0.280 176.460 176.600 0.233 0.000 1.026 136 K CA -0.223 56.181 56.287 0.196 0.000 1.153 136 K CB 0.129 32.824 32.500 0.325 0.000 0.863 136 K HN 0.133 nan 8.250 nan 0.000 0.502 137 c N 1.306 119.914 118.600 0.013 0.000 2.611 137 c HA 0.185 4.757 4.570 0.003 0.000 0.416 137 c C 0.285 174.444 174.090 0.114 0.000 1.366 137 c CA 0.769 57.147 56.329 0.082 0.000 1.761 137 c CB -0.487 41.950 42.510 -0.123 0.000 2.619 137 c HN 0.373 nan 8.230 nan 0.000 0.606 138 T N 6.902 121.559 114.554 0.172 0.000 3.047 138 T HA 0.542 4.894 4.350 0.003 0.000 0.340 138 T C -2.563 172.198 174.700 0.102 0.000 1.421 138 T CA -0.212 61.957 62.100 0.115 0.000 1.090 138 T CB 1.832 70.772 68.868 0.120 0.000 1.292 138 T HN 0.770 nan 8.240 nan 0.000 0.480 139 P HA 0.438 nan 4.420 nan 0.000 0.282 139 P C 0.778 178.104 177.300 0.043 0.000 1.287 139 P CA -0.633 62.496 63.100 0.049 0.000 0.792 139 P CB 0.899 32.622 31.700 0.037 0.000 1.163 140 R N -0.202 120.314 120.500 0.027 0.000 2.103 140 R HA -0.115 4.227 4.340 0.003 0.000 0.242 140 R C 2.153 178.508 176.300 0.092 0.000 1.142 140 R CA 1.925 58.039 56.100 0.022 0.000 0.960 140 R CB -1.885 28.397 30.300 -0.030 0.000 0.858 140 R HN 0.669 nan 8.270 nan 0.000 0.439 141 G N 0.986 109.845 108.800 0.098 0.000 2.559 141 G HA2 -0.258 3.704 3.960 0.003 0.000 0.216 141 G HA3 -0.258 3.704 3.960 0.003 0.000 0.216 141 G C 1.390 176.341 174.900 0.084 0.000 1.126 141 G CA 0.212 45.399 45.100 0.145 0.000 0.778 141 G HN 0.270 nan 8.290 nan 0.000 0.543 142 Q N -0.600 119.233 119.800 0.055 0.000 2.360 142 Q HA 0.167 4.509 4.340 0.003 0.000 0.202 142 Q C 0.258 176.245 176.000 -0.022 0.000 0.915 142 Q CA -0.013 55.804 55.803 0.023 0.000 0.943 142 Q CB -0.169 28.598 28.738 0.049 0.000 1.064 142 Q HN 0.390 nan 8.270 nan 0.000 0.511 143 c N -0.982 117.607 118.600 -0.019 0.000 2.667 143 c HA 0.566 5.138 4.570 0.003 0.000 0.323 143 c C 0.292 174.299 174.090 -0.138 0.000 1.214 143 c CA -1.093 55.166 56.329 -0.116 0.000 1.721 143 c CB 1.189 43.650 42.510 -0.082 0.000 2.275 143 c HN 0.343 nan 8.230 nan 0.000 0.491 144 T N 0.201 114.514 114.554 -0.401 0.000 2.946 144 T HA 0.051 4.404 4.350 0.003 0.000 0.312 144 T C 0.628 175.355 174.700 0.044 0.000 1.066 144 T CA 0.556 62.423 62.100 -0.389 0.000 1.138 144 T CB 0.003 68.401 68.868 -0.784 0.000 1.014 144 T HN 0.572 nan 8.240 nan 0.000 0.544 145 F N 2.423 122.265 119.950 -0.180 0.000 2.710 145 F HA 0.210 4.739 4.527 0.003 0.000 0.298 145 F C 1.987 177.736 175.800 -0.085 0.000 1.137 145 F CA -0.600 57.333 58.000 -0.111 0.000 1.444 145 F CB 0.118 39.069 39.000 -0.081 0.000 1.111 145 F HN 0.703 nan 8.300 nan 0.000 0.580 146 G N 0.483 109.341 108.800 0.096 0.000 2.563 146 G HA2 0.306 4.268 3.960 0.003 0.000 0.283 146 G HA3 0.306 4.268 3.960 0.003 0.000 0.283 146 G C -2.513 172.400 174.900 0.022 0.000 1.309 146 G CA -1.033 44.100 45.100 0.054 0.000 1.022 146 G HN -0.159 nan 8.290 nan 0.000 0.501 147 P HA 0.149 nan 4.420 nan 0.000 0.266 147 P C -0.160 177.150 177.300 0.017 0.000 1.195 147 P CA -0.209 62.897 63.100 0.011 0.000 0.768 147 P CB 0.412 32.123 31.700 0.017 0.000 0.838 148 R N 2.176 122.667 120.500 -0.015 0.000 2.590 148 R HA 0.244 4.586 4.340 0.003 0.000 0.274 148 R C 0.232 176.529 176.300 -0.004 0.000 1.061 148 R CA -0.216 55.863 56.100 -0.035 0.000 1.081 148 R CB -0.359 29.891 30.300 -0.084 0.000 0.984 148 R HN 0.519 nan 8.270 nan 0.000 0.448 149 L N 2.591 123.819 121.223 0.008 0.000 2.399 149 L HA 0.248 4.590 4.340 0.003 0.000 0.266 149 L C 1.004 177.862 176.870 -0.019 0.000 1.114 149 L CA -0.492 54.350 54.840 0.004 0.000 0.804 149 L CB 0.616 42.677 42.059 0.003 0.000 1.146 149 L HN 0.324 nan 8.230 nan 0.000 0.451 150 Q N 0.653 120.460 119.800 0.011 0.000 2.417 150 Q HA -0.005 4.337 4.340 0.003 0.000 0.241 150 Q C 0.154 176.205 176.000 0.085 0.000 1.008 150 Q CA -0.637 55.191 55.803 0.042 0.000 0.901 150 Q CB 0.930 29.693 28.738 0.042 0.000 1.259 150 Q HN 0.475 nan 8.270 nan 0.000 0.489 151 D N 1.184 121.673 120.400 0.149 0.000 2.116 151 D HA -0.223 4.419 4.640 0.003 0.000 0.193 151 D C 1.434 177.875 176.300 0.235 0.000 0.998 151 D CA 1.367 55.521 54.000 0.257 0.000 0.836 151 D CB 0.035 40.982 40.800 0.245 0.000 0.951 151 D HN 0.615 nan 8.370 nan 0.000 0.449 152 E N 0.474 120.759 120.200 0.141 0.000 2.153 152 E HA -0.186 4.166 4.350 0.003 0.000 0.194 152 E C 1.665 178.326 176.600 0.103 0.000 0.988 152 E CA 0.793 57.260 56.400 0.111 0.000 0.811 152 E CB 0.127 29.866 29.700 0.065 0.000 0.746 152 E HN 0.386 nan 8.360 nan 0.000 0.466 153 E N 0.219 120.465 120.200 0.077 0.000 2.106 153 E HA -0.154 4.199 4.350 0.003 0.000 0.192 153 E C 2.185 178.815 176.600 0.050 0.000 0.984 153 E CA 1.029 57.454 56.400 0.042 0.000 0.806 153 E CB -0.038 29.667 29.700 0.008 0.000 0.750 153 E HN 0.365 nan 8.360 nan 0.000 0.458 154 I N 1.359 121.971 120.570 0.071 0.000 2.394 154 I HA -0.218 3.954 4.170 0.003 0.000 0.251 154 I C 2.595 178.843 176.117 0.218 0.000 1.136 154 I CA 0.750 62.067 61.300 0.028 0.000 1.425 154 I CB -0.277 37.623 38.000 -0.167 0.000 1.079 154 I HN 0.020 nan 8.210 nan 0.000 0.425 155 K N 1.958 122.578 120.400 0.367 0.000 2.032 155 K HA -0.173 4.149 4.320 0.003 0.000 0.209 155 K C 2.090 178.807 176.600 0.194 0.000 1.048 155 K CA 1.718 58.203 56.287 0.330 0.000 0.927 155 K CB -0.324 32.291 32.500 0.193 0.000 0.712 155 K HN 0.313 nan 8.250 nan 0.000 0.441 156 L N 0.899 122.204 121.223 0.136 0.000 2.141 156 L HA -0.151 4.191 4.340 0.003 0.000 0.209 156 L C 2.562 179.519 176.870 0.145 0.000 1.094 156 L CA 0.692 55.595 54.840 0.105 0.000 0.763 156 L CB -0.264 41.829 42.059 0.057 0.000 0.908 156 L HN 0.141 nan 8.230 nan 0.000 0.437 157 L N -0.653 120.653 121.223 0.138 0.000 2.093 157 L HA -0.153 4.189 4.340 0.003 0.000 0.208 157 L C 2.813 179.825 176.870 0.235 0.000 1.085 157 L CA 1.088 56.039 54.840 0.185 0.000 0.755 157 L CB -0.583 41.526 42.059 0.083 0.000 0.904 157 L HN 0.219 nan 8.230 nan 0.000 0.435 158 A N -0.407 122.534 122.820 0.203 0.000 1.930 158 A HA -0.241 4.081 4.320 0.003 0.000 0.217 158 A C 2.250 179.930 177.584 0.160 0.000 1.175 158 A CA 1.690 53.846 52.037 0.198 0.000 0.627 158 A CB -0.445 18.710 19.000 0.258 0.000 0.815 158 A HN 0.474 nan 8.150 nan 0.000 0.443 159 E N -1.259 119.034 120.200 0.156 0.000 2.077 159 E HA -0.208 4.144 4.350 0.003 0.000 0.193 159 E C 1.751 178.428 176.600 0.128 0.000 0.989 159 E CA 1.341 57.808 56.400 0.112 0.000 0.800 159 E CB -0.278 29.475 29.700 0.088 0.000 0.746 159 E HN 0.572 nan 8.360 nan 0.000 0.452 160 F N 0.703 120.666 119.950 0.022 0.000 2.102 160 F HA -0.177 4.353 4.527 0.004 0.000 0.298 160 F C 2.032 177.762 175.800 -0.116 0.000 1.105 160 F CA 1.270 59.262 58.000 -0.013 0.000 1.239 160 F CB -0.318 38.673 39.000 -0.015 0.000 0.991 160 F HN -0.104 nan 8.300 nan 0.000 0.474 161 V N 0.472 120.378 119.914 -0.014 0.000 2.358 161 V HA -0.274 3.848 4.120 0.003 0.000 0.246 161 V C 2.391 178.365 176.094 -0.201 0.000 1.047 161 V CA 2.110 64.353 62.300 -0.094 0.000 1.035 161 V CB -0.686 31.250 31.823 0.188 0.000 0.658 161 V HN 0.238 nan 8.190 nan 0.000 0.452 162 K N 0.581 120.932 120.400 -0.081 0.000 2.026 162 K HA -0.203 4.119 4.320 0.003 0.000 0.208 162 K C 1.982 178.480 176.600 -0.169 0.000 1.048 162 K CA 1.939 58.179 56.287 -0.079 0.000 0.929 162 K CB -0.774 31.727 32.500 0.001 0.000 0.713 162 K HN 0.430 nan 8.250 nan 0.000 0.439 163 F N 0.874 120.615 119.950 -0.349 0.000 2.102 163 F HA -0.230 4.299 4.527 0.004 0.000 0.298 163 F C 2.065 177.487 175.800 -0.631 0.000 1.105 163 F CA 1.367 59.121 58.000 -0.410 0.000 1.239 163 F CB -0.082 38.692 39.000 -0.377 0.000 0.991 163 F HN 0.085 nan 8.300 nan 0.000 0.474 164 Q N 0.758 119.808 119.800 -1.248 0.000 2.124 164 Q HA -0.161 4.181 4.340 0.003 0.000 0.202 164 Q C 2.490 177.532 176.000 -1.598 0.000 0.977 164 Q CA 1.455 56.132 55.803 -1.876 0.000 0.850 164 Q CB -0.923 26.029 28.738 -2.976 0.000 0.901 164 Q HN 0.593 nan 8.270 nan 0.000 0.429 165 A N 1.439 123.664 122.820 -0.992 0.000 1.902 165 A HA -0.190 4.132 4.320 0.003 0.000 0.217 165 A C 1.733 179.100 177.584 -0.363 0.000 1.181 165 A CA 1.735 53.493 52.037 -0.466 0.000 0.623 165 A CB -0.427 18.494 19.000 -0.132 0.000 0.818 165 A HN 0.222 nan 8.150 nan 0.000 0.443 166 D N -0.313 119.868 120.400 -0.366 0.000 2.182 166 D HA -0.123 4.519 4.640 0.003 0.000 0.201 166 D C 1.972 178.084 176.300 -0.314 0.000 0.986 166 D CA 1.107 54.953 54.000 -0.257 0.000 0.847 166 D CB -0.205 40.484 40.800 -0.184 0.000 0.942 166 D HN 0.453 nan 8.370 nan 0.000 0.467 167 Q N -0.663 118.809 119.800 -0.546 0.000 2.389 167 Q HA 0.119 4.461 4.340 0.003 0.000 0.204 167 Q C 1.199 176.990 176.000 -0.349 0.000 0.944 167 Q CA 0.758 56.252 55.803 -0.516 0.000 0.908 167 Q CB 0.615 28.847 28.738 -0.843 0.000 1.002 167 Q HN 0.327 nan 8.270 nan 0.000 0.493 168 G N 0.678 109.278 108.800 -0.333 0.000 2.198 168 G HA2 -0.249 3.713 3.960 0.003 0.000 0.257 168 G HA3 -0.249 3.713 3.960 0.003 0.000 0.257 168 G C -0.616 174.264 174.900 -0.033 0.000 1.042 168 G CA 0.051 45.105 45.100 -0.078 0.000 0.791 168 G HN 0.400 nan 8.290 nan 0.000 0.502 169 W N -1.617 119.416 121.300 -0.445 0.000 6.544 169 W HA -0.128 4.533 4.660 0.003 0.000 0.423 169 W C -0.488 175.930 176.519 -0.169 0.000 1.688 169 W CA 0.028 57.133 57.345 -0.399 0.000 1.082 169 W CB -1.927 27.200 29.460 -0.555 0.000 2.917 169 W HN 0.582 nan 8.180 nan 0.000 1.481 170 P HA 0.000 nan 4.420 nan 0.000 0.216 170 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 170 P CB 0.000 31.652 31.700 -0.081 0.000 0.726