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 3eac_1_A DATA FIRST_RESID 73 DATA SEQUENCE AGTKLSLMPW FHGKITREQA ERLLYPPETG LFLVRESTNY PGDYTLCVSc DATA SEQUENCE DGKVEHYRIM YHASKLSIDE EVYFENLMQL VEHYTSDADG LcTRLIKPKV DATA SEQUENCE M 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 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.573 177.584 -0.019 0.000 1.274 73 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 73 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 74 G N -0.909 107.877 108.800 -0.023 0.000 2.320 74 G HA2 0.567 4.700 3.960 0.289 0.000 0.296 74 G HA3 0.567 4.700 3.960 0.289 0.000 0.296 74 G C -0.250 174.626 174.900 -0.039 0.000 1.306 74 G CA 0.667 45.751 45.100 -0.027 0.000 0.836 74 G HN 1.195 nan 8.290 nan 0.000 0.517 75 T N -1.360 113.163 114.554 -0.051 0.000 2.754 75 T HA 0.373 4.897 4.350 0.289 0.000 0.286 75 T C 1.375 176.017 174.700 -0.097 0.000 0.997 75 T CA 0.322 62.382 62.100 -0.067 0.000 0.982 75 T CB 1.688 70.510 68.868 -0.077 0.000 1.027 75 T HN 0.652 nan 8.240 nan 0.000 0.529 76 K N -0.643 119.699 120.400 -0.096 0.000 2.097 76 K HA -0.066 4.428 4.320 0.289 0.000 0.205 76 K C 2.029 178.512 176.600 -0.195 0.000 1.050 76 K CA 0.869 57.090 56.287 -0.110 0.000 0.938 76 K CB -0.327 32.132 32.500 -0.067 0.000 0.718 76 K HN 0.519 nan 8.250 nan 0.000 0.442 77 L N 1.093 122.161 121.223 -0.259 0.000 2.109 77 L HA -0.112 4.401 4.340 0.289 0.000 0.207 77 L C 2.120 178.623 176.870 -0.612 0.000 1.086 77 L CA 1.966 56.515 54.840 -0.485 0.000 0.760 77 L CB -0.533 41.198 42.059 -0.547 0.000 0.910 77 L HN 0.190 nan 8.230 nan 0.000 0.437 78 S N -1.313 114.166 115.700 -0.369 0.000 2.447 78 S HA -0.096 4.547 4.470 0.289 0.000 0.233 78 S C 1.742 176.273 174.600 -0.115 0.000 1.006 78 S CA 1.113 59.215 58.200 -0.164 0.000 0.957 78 S CB -0.653 62.510 63.200 -0.062 0.000 0.773 78 S HN 0.497 nan 8.310 nan 0.000 0.507 79 L N 0.532 121.646 121.223 -0.181 0.000 2.607 79 L HA 0.306 4.819 4.340 0.289 0.000 0.228 79 L C 0.302 177.026 176.870 -0.244 0.000 1.123 79 L CA -0.270 54.471 54.840 -0.164 0.000 0.890 79 L CB -0.224 41.761 42.059 -0.122 0.000 1.103 79 L HN 0.265 nan 8.230 nan 0.000 0.468 80 M N 1.449 120.809 119.600 -0.400 0.000 2.239 80 M HA 0.110 4.764 4.480 0.289 0.000 0.348 80 M C -1.147 174.788 176.300 -0.609 0.000 1.239 80 M CA -2.234 52.669 55.300 -0.662 0.000 1.114 80 M CB 0.186 31.985 32.600 -1.334 0.000 1.641 80 M HN -0.208 nan 8.290 nan 0.000 0.453 81 P HA -0.141 nan 4.420 nan 0.000 0.220 81 P C 1.276 178.446 177.300 -0.217 0.000 1.148 81 P CA 1.733 64.670 63.100 -0.270 0.000 0.803 81 P CB -0.212 31.417 31.700 -0.118 0.000 0.782 82 W N -1.889 119.379 121.300 -0.055 0.000 2.863 82 W HA 0.211 5.051 4.660 0.300 0.000 0.258 82 W C 0.233 176.832 176.519 0.133 0.000 1.298 82 W CA -0.612 56.675 57.345 -0.097 0.000 1.451 82 W CB -1.342 27.932 29.460 -0.311 0.000 1.107 82 W HN -0.214 nan 8.180 nan 0.000 0.641 83 F N 3.093 122.929 119.950 -0.189 0.000 2.444 83 F HA 0.218 4.888 4.527 0.238 0.000 0.360 83 F C 1.510 177.291 175.800 -0.032 0.000 1.106 83 F CA -0.030 57.939 58.000 -0.051 0.000 1.170 83 F CB 0.445 39.220 39.000 -0.375 0.000 1.113 83 F HN -0.093 nan 8.300 nan 0.000 0.521 84 H N 4.095 122.892 119.070 -0.454 0.000 2.648 84 H HA 0.237 4.956 4.556 0.272 0.000 0.265 84 H C 1.462 176.550 175.328 -0.401 0.000 0.961 84 H CA 0.564 56.425 56.048 -0.311 0.000 1.185 84 H CB 0.546 30.201 29.762 -0.178 0.000 1.449 84 H HN 0.902 nan 8.280 nan 0.000 0.523 85 G N 1.748 110.089 108.800 -0.765 0.000 2.503 85 G HA2 -0.267 3.866 3.960 0.289 0.000 0.235 85 G HA3 -0.267 3.866 3.960 0.289 0.000 0.235 85 G C -0.305 174.482 174.900 -0.188 0.000 1.179 85 G CA -0.447 44.380 45.100 -0.455 0.000 0.944 85 G HN 0.229 nan 8.290 nan 0.000 0.580 86 K N 1.493 121.870 120.400 -0.038 0.000 2.333 86 K HA 0.433 4.926 4.320 0.289 0.000 0.241 86 K C 0.428 177.030 176.600 0.003 0.000 1.193 86 K CA 0.127 56.419 56.287 0.008 0.000 1.142 86 K CB -0.389 32.132 32.500 0.035 0.000 1.731 86 K HN 0.568 nan 8.250 nan 0.000 0.344 87 I N -2.176 118.391 120.570 -0.006 0.000 2.648 87 I HA 0.404 4.747 4.170 0.289 0.000 0.304 87 I C 0.544 176.665 176.117 0.007 0.000 1.009 87 I CA -0.929 60.373 61.300 0.003 0.000 1.114 87 I CB 1.613 39.615 38.000 0.004 0.000 1.293 87 I HN 0.064 nan 8.210 nan 0.000 0.449 88 T N 0.575 115.132 114.554 0.005 0.000 2.788 88 T HA 0.257 4.780 4.350 0.289 0.000 0.287 88 T C 0.989 175.692 174.700 0.007 0.000 1.007 88 T CA -0.379 61.722 62.100 0.003 0.000 1.005 88 T CB 1.294 70.159 68.868 -0.005 0.000 1.012 88 T HN 0.865 nan 8.240 nan 0.000 0.530 89 R N 0.175 120.670 120.500 -0.007 0.000 2.096 89 R HA -0.120 4.393 4.340 0.289 0.000 0.235 89 R C 1.988 178.298 176.300 0.016 0.000 1.127 89 R CA 1.658 57.751 56.100 -0.011 0.000 0.968 89 R CB -0.306 29.912 30.300 -0.137 0.000 0.861 89 R HN 0.776 nan 8.270 nan 0.000 0.440 90 E N 0.366 120.560 120.200 -0.010 0.000 2.106 90 E HA -0.162 4.361 4.350 0.289 0.000 0.192 90 E C 1.995 178.596 176.600 0.001 0.000 0.984 90 E CA 1.253 57.649 56.400 -0.007 0.000 0.806 90 E CB 0.031 29.719 29.700 -0.020 0.000 0.750 90 E HN 0.436 nan 8.360 nan 0.000 0.458 91 Q N -0.425 119.375 119.800 0.000 0.000 2.230 91 Q HA 0.035 4.549 4.340 0.289 0.000 0.202 91 Q C 2.060 178.055 176.000 -0.010 0.000 0.963 91 Q CA 1.025 56.827 55.803 -0.003 0.000 0.866 91 Q CB -0.002 28.735 28.738 -0.001 0.000 0.931 91 Q HN 0.285 nan 8.270 nan 0.000 0.452 92 A N 1.129 123.949 122.820 0.000 0.000 1.968 92 A HA -0.174 4.319 4.320 0.289 0.000 0.217 92 A C 1.716 179.308 177.584 0.013 0.000 1.169 92 A CA 1.074 53.100 52.037 -0.018 0.000 0.638 92 A CB -0.163 18.856 19.000 0.032 0.000 0.812 92 A HN 0.276 nan 8.150 nan 0.000 0.446 93 E N -0.532 119.704 120.200 0.060 0.000 2.208 93 E HA -0.103 4.420 4.350 0.289 0.000 0.193 93 E C 2.209 178.836 176.600 0.046 0.000 0.988 93 E CA 0.540 56.982 56.400 0.069 0.000 0.828 93 E CB -0.081 29.668 29.700 0.081 0.000 0.763 93 E HN 0.527 nan 8.360 nan 0.000 0.478 94 R N 0.262 120.770 120.500 0.013 0.000 2.090 94 R HA -0.014 4.499 4.340 0.289 0.000 0.228 94 R C 2.339 178.666 176.300 0.045 0.000 1.110 94 R CA 0.654 56.755 56.100 0.001 0.000 0.973 94 R CB -0.072 30.218 30.300 -0.016 0.000 0.869 94 R HN 0.148 nan 8.270 nan 0.000 0.440 95 L N 0.521 121.758 121.223 0.023 0.000 2.072 95 L HA -0.066 4.447 4.340 0.289 0.000 0.205 95 L C 1.217 178.110 176.870 0.039 0.000 1.079 95 L CA 0.800 55.651 54.840 0.019 0.000 0.752 95 L CB -0.075 41.953 42.059 -0.051 0.000 0.906 95 L HN 0.119 nan 8.230 nan 0.000 0.436 96 L N 0.089 121.334 121.223 0.036 0.000 2.873 96 L HA 0.116 4.630 4.340 0.289 0.000 0.236 96 L C -0.912 176.034 176.870 0.127 0.000 1.375 96 L CA -0.055 54.813 54.840 0.046 0.000 1.239 96 L CB -0.669 41.395 42.059 0.008 0.000 1.603 96 L HN 0.114 nan 8.230 nan 0.000 0.430 97 Y N 1.216 121.512 120.300 -0.008 0.000 2.470 97 Y HA 0.480 5.201 4.550 0.284 0.000 0.341 97 Y C -2.131 173.770 175.900 0.002 0.000 1.021 97 Y CA -2.021 56.078 58.100 -0.001 0.000 1.025 97 Y CB 1.873 40.333 38.460 -0.000 0.000 1.266 97 Y HN 0.076 nan 8.280 nan 0.000 0.448 98 P HA 0.266 nan 4.420 nan 0.000 0.274 98 P C -2.834 174.204 177.300 -0.436 0.000 1.231 98 P CA -1.367 61.199 63.100 -0.889 0.000 0.790 98 P CB 0.310 31.676 31.700 -0.557 0.000 0.951 99 P HA 0.053 nan 4.420 nan 0.000 0.258 99 P C -0.272 176.960 177.300 -0.113 0.000 1.172 99 P CA 0.865 63.867 63.100 -0.163 0.000 0.762 99 P CB 0.225 31.852 31.700 -0.122 0.000 0.764 100 E N 1.987 122.152 120.200 -0.057 0.000 2.246 100 E HA 0.208 4.731 4.350 0.289 0.000 0.266 100 E C -0.772 175.826 176.600 -0.002 0.000 0.880 100 E CA -0.587 55.795 56.400 -0.031 0.000 0.762 100 E CB 0.959 30.646 29.700 -0.020 0.000 1.180 100 E HN 0.202 nan 8.360 nan 0.000 0.416 101 T N 3.054 117.607 114.554 -0.003 0.000 2.759 101 T HA 0.304 4.827 4.350 0.289 0.000 0.273 101 T C 0.938 175.651 174.700 0.020 0.000 0.938 101 T CA 0.989 63.092 62.100 0.005 0.000 1.197 101 T CB 0.254 69.121 68.868 -0.002 0.000 0.887 101 T HN 0.847 nan 8.240 nan 0.000 0.540 102 G N 2.582 111.403 108.800 0.035 0.000 2.211 102 G HA2 -0.185 3.948 3.960 0.289 0.000 0.201 102 G HA3 -0.185 3.948 3.960 0.289 0.000 0.201 102 G C -0.041 174.961 174.900 0.170 0.000 0.997 102 G CA -0.653 44.483 45.100 0.061 0.000 0.652 102 G HN 0.667 nan 8.290 nan 0.000 0.500 103 L N 2.409 123.713 121.223 0.136 0.000 2.418 103 L HA 0.676 5.189 4.340 0.289 0.000 0.274 103 L C 0.115 177.112 176.870 0.211 0.000 1.135 103 L CA -0.378 54.552 54.840 0.151 0.000 0.870 103 L CB -0.121 41.974 42.059 0.059 0.000 1.154 103 L HN 0.428 nan 8.230 nan 0.000 0.462 104 F N 5.181 125.132 119.950 0.002 0.000 2.626 104 F HA 0.844 5.368 4.527 -0.004 0.000 0.311 104 F C -1.758 174.067 175.800 0.042 0.000 1.088 104 F CA -1.571 56.421 58.000 -0.013 0.000 0.949 104 F CB 1.137 40.104 39.000 -0.055 0.000 1.322 104 F HN 0.329 nan 8.300 nan 0.000 0.461 105 L N 0.617 121.827 121.223 -0.022 0.000 2.518 105 L HA 0.880 5.394 4.340 0.289 0.000 0.257 105 L C -1.883 175.063 176.870 0.127 0.000 0.980 105 L CA -1.196 53.620 54.840 -0.040 0.000 0.837 105 L CB 1.703 43.595 42.059 -0.278 0.000 1.410 105 L HN 0.571 nan 8.230 nan 0.000 0.410 106 V N 1.858 121.931 119.914 0.265 0.000 2.357 106 V HA 0.680 4.973 4.120 0.289 0.000 0.284 106 V C 0.009 176.166 176.094 0.105 0.000 1.018 106 V CA -0.426 62.035 62.300 0.268 0.000 0.841 106 V CB 1.214 33.321 31.823 0.474 0.000 0.991 106 V HN 0.940 nan 8.190 nan 0.000 0.437 107 R N 3.072 123.628 120.500 0.093 0.000 2.598 107 R HA 0.744 5.257 4.340 0.289 0.000 0.279 107 R C -0.532 175.870 176.300 0.170 0.000 0.984 107 R CA -0.777 55.340 56.100 0.029 0.000 0.999 107 R CB 2.137 32.456 30.300 0.033 0.000 1.114 107 R HN 0.646 nan 8.270 nan 0.000 0.493 108 E N 1.789 122.063 120.200 0.123 0.000 2.158 108 E HA 0.122 4.646 4.350 0.289 0.000 0.271 108 E C -1.048 175.621 176.600 0.115 0.000 0.911 108 E CA -0.597 55.948 56.400 0.241 0.000 0.767 108 E CB 1.822 31.728 29.700 0.343 0.000 1.120 108 E HN 0.607 nan 8.360 nan 0.000 0.405 109 S N 2.564 118.321 115.700 0.095 0.000 2.549 109 S HA 0.026 4.670 4.470 0.289 0.000 0.279 109 S C 0.499 175.133 174.600 0.056 0.000 1.321 109 S CA -0.328 57.910 58.200 0.062 0.000 1.054 109 S CB 0.523 63.755 63.200 0.054 0.000 0.899 109 S HN 0.576 nan 8.310 nan 0.000 0.497 110 T N 2.831 117.412 114.554 0.046 0.000 4.029 110 T HA 0.147 4.670 4.350 0.289 0.000 0.226 110 T C 1.008 175.737 174.700 0.048 0.000 0.838 110 T CA -0.244 61.881 62.100 0.041 0.000 0.907 110 T CB -0.852 68.034 68.868 0.029 0.000 1.296 110 T HN 0.702 nan 8.240 nan 0.000 0.711 111 N N 0.929 119.675 118.700 0.076 0.000 2.131 111 N HA -0.049 4.865 4.740 0.289 0.000 0.190 111 N C -0.665 174.926 175.510 0.136 0.000 1.055 111 N CA 0.211 53.332 53.050 0.117 0.000 0.853 111 N CB 0.060 38.636 38.487 0.148 0.000 1.035 111 N HN 0.522 nan 8.380 nan 0.000 0.440 112 Y N -0.141 120.140 120.300 -0.031 0.000 2.758 112 Y HA -0.117 4.604 4.550 0.284 0.000 0.038 112 Y C -2.585 173.273 175.900 -0.071 0.000 1.989 112 Y CA -0.709 57.358 58.100 -0.054 0.000 1.229 112 Y CB -0.644 37.780 38.460 -0.061 0.000 1.896 112 Y HN 0.295 nan 8.280 nan 0.000 0.287 113 P HA 0.441 nan 4.420 nan 0.000 0.290 113 P C -0.047 177.173 177.300 -0.133 0.000 1.275 113 P CA -0.131 62.915 63.100 -0.089 0.000 0.841 113 P CB 1.690 33.343 31.700 -0.078 0.000 1.042 114 G N 1.089 109.775 108.800 -0.190 0.000 3.565 114 G HA2 0.175 4.308 3.960 0.289 0.000 0.346 114 G HA3 0.175 4.308 3.960 0.289 0.000 0.346 114 G C -0.602 173.896 174.900 -0.670 0.000 1.363 114 G CA -0.176 44.662 45.100 -0.436 0.000 1.134 114 G HN 0.359 nan 8.290 nan 0.000 0.471 115 D N 1.698 121.958 120.400 -0.233 0.000 2.367 115 D HA 0.130 4.943 4.640 0.289 0.000 0.255 115 D C -0.060 176.218 176.300 -0.037 0.000 1.300 115 D CA 0.013 53.974 54.000 -0.067 0.000 0.959 115 D CB -0.095 40.723 40.800 0.031 0.000 1.064 115 D HN 0.397 nan 8.370 nan 0.000 0.509 116 Y N 1.501 121.956 120.300 0.259 0.000 2.307 116 Y HA 0.418 5.160 4.550 0.319 0.000 0.324 116 Y C 0.977 176.970 175.900 0.155 0.000 1.238 116 Y CA -0.744 57.489 58.100 0.222 0.000 1.280 116 Y CB 1.540 40.159 38.460 0.266 0.000 1.248 116 Y HN 0.052 nan 8.280 nan 0.000 0.508 117 T N 3.519 118.264 114.554 0.319 0.000 2.965 117 T HA 0.197 4.720 4.350 0.289 0.000 0.306 117 T C -1.116 173.700 174.700 0.192 0.000 0.991 117 T CA -0.665 61.566 62.100 0.218 0.000 1.001 117 T CB 0.781 69.762 68.868 0.188 0.000 0.984 117 T HN 0.379 nan 8.240 nan 0.000 0.446 118 L N 4.383 125.700 121.223 0.157 0.000 2.433 118 L HA 0.370 4.883 4.340 0.289 0.000 0.284 118 L C -0.417 176.525 176.870 0.120 0.000 1.120 118 L CA -0.251 54.656 54.840 0.110 0.000 0.879 118 L CB -0.651 41.402 42.059 -0.010 0.000 1.232 118 L HN 0.762 nan 8.230 nan 0.000 0.454 119 C N 4.858 124.202 119.300 0.073 0.000 2.246 119 C HA 0.607 5.240 4.460 0.289 0.000 0.329 119 C C 0.223 175.221 174.990 0.013 0.000 1.221 119 C CA -0.894 58.088 59.018 -0.060 0.000 1.697 119 C CB 0.099 27.779 27.740 -0.099 0.000 2.312 119 C HN 0.650 nan 8.230 nan 0.000 0.509 120 V N 3.999 123.915 119.914 0.003 0.000 2.709 120 V HA 0.631 4.925 4.120 0.289 0.000 0.308 120 V C -0.148 175.956 176.094 0.017 0.000 1.062 120 V CA -0.017 62.323 62.300 0.066 0.000 0.901 120 V CB 2.366 34.229 31.823 0.065 0.000 1.003 120 V HN 0.835 nan 8.190 nan 0.000 0.425 121 S N 5.739 121.457 115.700 0.030 0.000 2.439 121 S HA 0.559 5.202 4.470 0.289 0.000 0.282 121 S C -0.556 174.055 174.600 0.018 0.000 1.170 121 S CA -0.339 57.868 58.200 0.011 0.000 1.054 121 S CB -0.414 62.792 63.200 0.009 0.000 0.956 121 S HN 0.890 nan 8.310 nan 0.000 0.490 122 c N 3.870 122.479 118.600 0.016 0.000 2.609 122 c HA 0.503 5.246 4.570 0.289 0.000 0.313 122 c C -0.347 173.751 174.090 0.013 0.000 1.175 122 c CA -0.972 55.368 56.329 0.019 0.000 1.434 122 c CB 1.304 43.837 42.510 0.039 0.000 2.005 122 c HN 0.966 nan 8.230 nan 0.000 0.471 123 D N 1.577 121.982 120.400 0.008 0.000 2.751 123 D HA -0.170 4.643 4.640 0.289 0.000 0.233 123 D C 1.193 177.496 176.300 0.005 0.000 1.149 123 D CA 2.029 56.033 54.000 0.007 0.000 0.682 123 D CB -1.265 39.542 40.800 0.012 0.000 1.068 123 D HN 1.603 nan 8.370 nan 0.000 0.429 124 G N -0.143 108.656 108.800 -0.001 0.000 2.176 124 G HA2 -0.330 3.803 3.960 0.289 0.000 0.253 124 G HA3 -0.330 3.803 3.960 0.289 0.000 0.253 124 G C 0.204 175.115 174.900 0.018 0.000 0.979 124 G CA 0.964 46.063 45.100 -0.001 0.000 0.641 124 G HN 0.812 nan 8.290 nan 0.000 0.530 125 K N -1.300 119.112 120.400 0.020 0.000 2.533 125 K HA 0.760 5.253 4.320 0.289 0.000 0.272 125 K C -0.871 175.735 176.600 0.011 0.000 0.985 125 K CA -1.122 55.185 56.287 0.033 0.000 0.876 125 K CB 2.145 34.665 32.500 0.034 0.000 1.452 125 K HN 0.218 nan 8.250 nan 0.000 0.439 126 V N 2.222 122.139 119.914 0.005 0.000 2.385 126 V HA 0.184 4.477 4.120 0.289 0.000 0.269 126 V C -0.285 175.714 176.094 -0.159 0.000 1.043 126 V CA -0.430 61.818 62.300 -0.087 0.000 0.906 126 V CB 0.878 32.634 31.823 -0.111 0.000 0.995 126 V HN 0.640 nan 8.190 nan 0.000 0.467 127 E N 3.264 123.351 120.200 -0.188 0.000 2.197 127 E HA 0.372 4.895 4.350 0.289 0.000 0.281 127 E C -0.948 175.414 176.600 -0.397 0.000 0.995 127 E CA -0.611 55.647 56.400 -0.238 0.000 0.808 127 E CB 1.468 31.051 29.700 -0.195 0.000 1.093 127 E HN 0.653 nan 8.360 nan 0.000 0.394 128 H N 1.966 120.872 119.070 -0.273 0.000 2.597 128 H HA 0.229 4.962 4.556 0.295 0.000 0.303 128 H C -0.893 174.251 175.328 -0.307 0.000 1.057 128 H CA -0.289 55.650 56.048 -0.181 0.000 1.261 128 H CB 0.156 29.859 29.762 -0.098 0.000 1.397 128 H HN 0.337 nan 8.280 nan 0.000 0.461 129 Y N 2.254 122.571 120.300 0.028 0.000 2.434 129 Y HA 0.242 4.951 4.550 0.264 0.000 0.341 129 Y C 0.642 176.545 175.900 0.005 0.000 0.965 129 Y CA -0.880 57.208 58.100 -0.020 0.000 1.205 129 Y CB 0.588 38.978 38.460 -0.117 0.000 1.121 129 Y HN 0.454 nan 8.280 nan 0.000 0.507 130 R N 2.701 123.274 120.500 0.122 0.000 2.347 130 R HA 0.356 4.869 4.340 0.289 0.000 0.304 130 R C -1.069 175.279 176.300 0.079 0.000 1.072 130 R CA -0.246 55.914 56.100 0.099 0.000 0.980 130 R CB 0.107 30.444 30.300 0.061 0.000 0.986 130 R HN 0.600 nan 8.270 nan 0.000 0.448 131 I N 6.040 126.667 120.570 0.095 0.000 2.416 131 I HA 0.165 4.508 4.170 0.289 0.000 0.288 131 I C 0.529 176.643 176.117 -0.004 0.000 1.051 131 I CA 0.473 61.793 61.300 0.034 0.000 1.375 131 I CB 0.884 38.952 38.000 0.113 0.000 1.407 131 I HN 0.605 nan 8.210 nan 0.000 0.516 132 M N 5.394 124.917 119.600 -0.129 0.000 2.644 132 M HA 0.571 5.225 4.480 0.289 0.000 0.316 132 M C -1.724 174.387 176.300 -0.316 0.000 1.200 132 M CA -0.666 54.547 55.300 -0.145 0.000 0.944 132 M CB 1.784 34.266 32.600 -0.197 0.000 1.691 132 M HN 0.276 nan 8.290 nan 0.000 0.471 133 Y N 0.501 120.688 120.300 -0.188 0.000 2.328 133 Y HA 0.424 5.147 4.550 0.289 0.000 0.333 133 Y C -0.972 174.886 175.900 -0.070 0.000 0.958 133 Y CA -0.316 57.738 58.100 -0.077 0.000 1.167 133 Y CB 1.236 39.710 38.460 0.024 0.000 1.151 133 Y HN 0.721 nan 8.280 nan 0.000 0.470 134 H N 2.114 121.358 119.070 0.289 0.000 2.685 134 H HA 0.535 5.268 4.556 0.294 0.000 0.307 134 H C 0.195 175.615 175.328 0.154 0.000 1.017 134 H CA -0.606 55.570 56.048 0.212 0.000 1.237 134 H CB 1.378 31.275 29.762 0.225 0.000 1.409 134 H HN 0.914 nan 8.280 nan 0.000 0.488 135 A N 2.887 125.852 122.820 0.242 0.000 2.610 135 A HA -0.272 4.221 4.320 0.289 0.000 0.299 135 A C 1.201 178.891 177.584 0.176 0.000 1.487 135 A CA 0.832 52.963 52.037 0.158 0.000 0.743 135 A CB -2.214 16.839 19.000 0.088 0.000 1.070 135 A HN 0.966 nan 8.150 nan 0.000 0.439 136 S N -2.084 113.762 115.700 0.243 0.000 3.476 136 S HA -0.186 4.457 4.470 0.289 0.000 0.309 136 S C 0.159 174.933 174.600 0.290 0.000 1.222 136 S CA 1.853 60.228 58.200 0.292 0.000 0.922 136 S CB -0.797 62.519 63.200 0.193 0.000 1.023 136 S HN 1.060 nan 8.310 nan 0.000 0.591 137 K N 0.516 121.074 120.400 0.264 0.000 2.270 137 K HA 0.626 5.119 4.320 0.289 0.000 0.255 137 K C -0.366 176.313 176.600 0.133 0.000 0.936 137 K CA -0.636 55.789 56.287 0.229 0.000 0.809 137 K CB 1.370 34.026 32.500 0.260 0.000 1.131 137 K HN 0.069 nan 8.250 nan 0.000 0.427 138 L N 1.043 122.292 121.223 0.043 0.000 2.312 138 L HA 0.446 4.959 4.340 0.289 0.000 0.281 138 L C 0.518 177.354 176.870 -0.057 0.000 1.070 138 L CA 0.160 54.904 54.840 -0.160 0.000 0.805 138 L CB 1.463 43.450 42.059 -0.120 0.000 1.174 138 L HN 0.657 nan 8.230 nan 0.000 0.434 139 S N 1.895 117.449 115.700 -0.242 0.000 2.596 139 S HA 0.703 5.347 4.470 0.289 0.000 0.270 139 S C -0.047 174.440 174.600 -0.188 0.000 1.155 139 S CA -0.568 57.439 58.200 -0.322 0.000 0.827 139 S CB 1.166 63.754 63.200 -1.020 0.000 1.130 139 S HN 0.530 nan 8.310 nan 0.000 0.467 140 I N -0.071 120.433 120.570 -0.111 0.000 4.310 140 I HA 0.519 4.862 4.170 0.289 0.000 0.328 140 I C 0.126 176.240 176.117 -0.004 0.000 1.406 140 I CA -0.344 60.925 61.300 -0.052 0.000 1.174 140 I CB 0.646 38.590 38.000 -0.094 0.000 1.279 140 I HN 0.501 nan 8.210 nan 0.000 0.471 141 D N 0.354 120.734 120.400 -0.033 0.000 2.497 141 D HA 0.021 4.834 4.640 0.289 0.000 0.256 141 D C 0.516 176.829 176.300 0.022 0.000 1.273 141 D CA -0.015 53.998 54.000 0.022 0.000 0.812 141 D CB -0.117 40.716 40.800 0.055 0.000 1.190 141 D HN 0.359 nan 8.370 nan 0.000 0.524 142 E N -0.068 120.108 120.200 -0.041 0.000 2.971 142 E HA -0.223 4.301 4.350 0.289 0.000 0.278 142 E C 0.423 177.153 176.600 0.217 0.000 1.009 142 E CA 1.057 57.527 56.400 0.116 0.000 0.862 142 E CB -0.424 29.403 29.700 0.211 0.000 1.436 142 E HN 0.386 nan 8.360 nan 0.000 0.434 143 E N -1.088 119.159 120.200 0.078 0.000 2.444 143 E HA 0.105 4.628 4.350 0.289 0.000 0.203 143 E C 0.417 177.068 176.600 0.085 0.000 0.847 143 E CA 0.563 57.032 56.400 0.115 0.000 1.142 143 E CB 0.797 30.531 29.700 0.056 0.000 1.125 143 E HN 0.036 nan 8.360 nan 0.000 0.521 144 V N 2.541 122.397 119.914 -0.096 0.000 2.370 144 V HA 0.328 4.621 4.120 0.289 0.000 0.283 144 V C -0.922 174.823 176.094 -0.582 0.000 1.023 144 V CA -0.578 61.545 62.300 -0.295 0.000 0.857 144 V CB 0.562 32.160 31.823 -0.375 0.000 0.985 144 V HN 0.057 nan 8.190 nan 0.000 0.443 145 Y N 3.914 123.825 120.300 -0.649 0.000 2.509 145 Y HA 0.782 5.511 4.550 0.298 0.000 0.341 145 Y C -0.353 175.059 175.900 -0.813 0.000 1.038 145 Y CA -0.891 56.890 58.100 -0.532 0.000 1.089 145 Y CB 2.042 40.378 38.460 -0.207 0.000 1.241 145 Y HN 0.524 nan 8.280 nan 0.000 0.468 146 F N -0.050 119.944 119.950 0.074 0.000 2.603 146 F HA 0.400 5.120 4.527 0.323 0.000 0.317 146 F C 1.009 176.844 175.800 0.058 0.000 1.066 146 F CA -0.929 57.087 58.000 0.026 0.000 0.941 146 F CB 1.584 40.574 39.000 -0.017 0.000 1.291 146 F HN 0.428 nan 8.300 nan 0.000 0.472 147 E N 0.888 121.237 120.200 0.248 0.000 2.072 147 E HA -0.043 4.480 4.350 0.289 0.000 0.190 147 E C -0.084 176.624 176.600 0.181 0.000 0.982 147 E CA 0.920 57.426 56.400 0.176 0.000 0.803 147 E CB -0.075 29.704 29.700 0.133 0.000 0.755 147 E HN 0.717 nan 8.360 nan 0.000 0.453 148 N N -0.899 117.907 118.700 0.176 0.000 2.774 148 N HA 0.068 4.981 4.740 0.289 0.000 0.264 148 N C 0.555 176.112 175.510 0.077 0.000 1.415 148 N CA -0.500 52.636 53.050 0.143 0.000 0.815 148 N CB 1.454 40.012 38.487 0.118 0.000 1.514 148 N HN -0.113 nan 8.380 nan 0.000 0.523 149 L N 0.457 121.713 121.223 0.056 0.000 2.141 149 L HA 0.132 4.645 4.340 0.289 0.000 0.209 149 L C 2.283 179.112 176.870 -0.068 0.000 1.094 149 L CA 1.552 56.365 54.840 -0.046 0.000 0.763 149 L CB -0.418 41.561 42.059 -0.134 0.000 0.908 149 L HN 0.637 nan 8.230 nan 0.000 0.437 150 M N -1.616 118.016 119.600 0.054 0.000 2.394 150 M HA -0.152 4.502 4.480 0.289 0.000 0.264 150 M C 2.056 178.358 176.300 0.003 0.000 1.073 150 M CA 1.265 56.647 55.300 0.137 0.000 1.111 150 M CB -0.147 32.563 32.600 0.183 0.000 1.401 150 M HN 0.322 nan 8.290 nan 0.000 0.448 151 Q N 0.126 119.897 119.800 -0.048 0.000 2.187 151 Q HA -0.048 4.466 4.340 0.289 0.000 0.199 151 Q C 2.113 177.855 176.000 -0.430 0.000 0.957 151 Q CA 0.850 56.613 55.803 -0.067 0.000 0.857 151 Q CB 0.046 28.851 28.738 0.113 0.000 0.929 151 Q HN 0.523 nan 8.270 nan 0.000 0.453 152 L N 0.082 120.828 121.223 -0.795 0.000 2.027 152 L HA -0.166 4.347 4.340 0.289 0.000 0.206 152 L C 2.112 178.641 176.870 -0.569 0.000 1.074 152 L CA 0.931 54.964 54.840 -1.345 0.000 0.745 152 L CB -0.110 41.416 42.059 -0.888 0.000 0.898 152 L HN 0.010 nan 8.230 nan 0.000 0.433 153 V N -0.035 119.594 119.914 -0.476 0.000 2.343 153 V HA -0.300 3.994 4.120 0.289 0.000 0.247 153 V C 2.489 178.389 176.094 -0.322 0.000 1.051 153 V CA 2.133 64.125 62.300 -0.513 0.000 1.036 153 V CB -0.666 30.583 31.823 -0.956 0.000 0.654 153 V HN 0.563 nan 8.190 nan 0.000 0.451 154 E N -0.244 119.839 120.200 -0.194 0.000 2.085 154 E HA -0.325 4.198 4.350 0.289 0.000 0.194 154 E C 2.179 178.728 176.600 -0.085 0.000 0.994 154 E CA 1.965 58.315 56.400 -0.084 0.000 0.801 154 E CB -0.145 29.551 29.700 -0.007 0.000 0.743 154 E HN 0.818 nan 8.360 nan 0.000 0.453 155 H N -1.108 117.845 119.070 -0.194 0.000 2.326 155 H HA -0.120 4.605 4.556 0.281 0.000 0.301 155 H C 1.422 176.571 175.328 -0.298 0.000 1.081 155 H CA 2.037 57.966 56.048 -0.198 0.000 1.334 155 H CB -0.211 29.489 29.762 -0.105 0.000 1.385 155 H HN 0.207 nan 8.280 nan 0.000 0.504 156 Y N -0.454 119.710 120.300 -0.227 0.000 2.561 156 Y HA -0.051 4.684 4.550 0.308 0.000 0.291 156 Y C 2.479 178.150 175.900 -0.381 0.000 1.141 156 Y CA 1.075 58.986 58.100 -0.315 0.000 1.303 156 Y CB 0.108 38.367 38.460 -0.335 0.000 1.015 156 Y HN 0.256 nan 8.280 nan 0.000 0.547 157 T N -1.572 112.830 114.554 -0.254 0.000 2.857 157 T HA -0.177 4.346 4.350 0.289 0.000 0.266 157 T C 2.168 176.758 174.700 -0.183 0.000 1.048 157 T CA 1.580 63.529 62.100 -0.251 0.000 1.139 157 T CB -0.270 68.487 68.868 -0.185 0.000 0.874 157 T HN 0.275 nan 8.240 nan 0.000 0.455 158 S N 0.980 116.560 115.700 -0.201 0.000 2.362 158 S HA -0.026 4.617 4.470 0.289 0.000 0.221 158 S C 0.428 174.909 174.600 -0.199 0.000 1.032 158 S CA 0.700 58.794 58.200 -0.178 0.000 0.973 158 S CB -0.153 62.940 63.200 -0.178 0.000 0.849 158 S HN 0.698 nan 8.310 nan 0.000 0.465 159 D N -1.060 119.162 120.400 -0.296 0.000 2.601 159 D HA 0.547 5.361 4.640 0.289 0.000 0.230 159 D C 0.578 176.737 176.300 -0.234 0.000 1.106 159 D CA -0.091 53.757 54.000 -0.253 0.000 0.873 159 D CB 1.504 42.142 40.800 -0.269 0.000 1.515 159 D HN 0.110 nan 8.370 nan 0.000 0.468 160 A N 1.363 124.108 122.820 -0.124 0.000 1.877 160 A HA -0.112 4.381 4.320 0.289 0.000 0.216 160 A C 0.972 178.569 177.584 0.021 0.000 1.186 160 A CA 1.599 53.614 52.037 -0.038 0.000 0.620 160 A CB -0.901 18.080 19.000 -0.031 0.000 0.822 160 A HN 0.794 nan 8.150 nan 0.000 0.443 161 D N -2.410 117.967 120.400 -0.039 0.000 2.697 161 D HA -0.108 4.705 4.640 0.289 0.000 0.235 161 D C 0.949 177.313 176.300 0.107 0.000 1.167 161 D CA 1.951 55.952 54.000 0.003 0.000 0.656 161 D CB -1.454 39.309 40.800 -0.060 0.000 1.025 161 D HN 1.417 nan 8.370 nan 0.000 0.419 162 G N -1.552 107.291 108.800 0.071 0.000 2.254 162 G HA2 -0.303 3.830 3.960 0.289 0.000 0.225 162 G HA3 -0.303 3.830 3.960 0.289 0.000 0.225 162 G C 0.317 175.242 174.900 0.042 0.000 1.003 162 G CA 0.156 45.298 45.100 0.070 0.000 0.622 162 G HN 0.581 nan 8.290 nan 0.000 0.507 163 L N 1.710 122.940 121.223 0.013 0.000 2.472 163 L HA 0.481 4.995 4.340 0.289 0.000 0.260 163 L C 2.547 179.394 176.870 -0.039 0.000 1.209 163 L CA 0.420 55.169 54.840 -0.152 0.000 0.817 163 L CB 0.893 42.770 42.059 -0.303 0.000 1.106 163 L HN 0.723 nan 8.230 nan 0.000 0.479 164 c N -1.747 116.857 118.600 0.008 0.000 2.435 164 c HA 0.152 4.895 4.570 0.289 0.000 0.279 164 c C 0.832 174.926 174.090 0.007 0.000 1.321 164 c CA 0.367 56.727 56.329 0.053 0.000 1.752 164 c CB -1.407 41.173 42.510 0.117 0.000 1.959 164 c HN 0.810 nan 8.230 nan 0.000 0.500 165 T N -0.898 113.637 114.554 -0.032 0.000 2.802 165 T HA 0.377 4.901 4.350 0.289 0.000 0.311 165 T C -0.938 173.708 174.700 -0.090 0.000 1.405 165 T CA -0.756 61.317 62.100 -0.046 0.000 1.016 165 T CB 1.176 70.026 68.868 -0.029 0.000 1.352 165 T HN 0.312 nan 8.240 nan 0.000 0.498 166 R N 0.706 121.152 120.500 -0.091 0.000 2.643 166 R HA 0.272 4.786 4.340 0.289 0.000 0.270 166 R C 0.008 176.185 176.300 -0.206 0.000 1.061 166 R CA -0.361 55.658 56.100 -0.136 0.000 1.107 166 R CB 0.205 30.437 30.300 -0.112 0.000 0.999 166 R HN 0.454 nan 8.270 nan 0.000 0.460 167 L N 4.865 125.864 121.223 -0.373 0.000 2.382 167 L HA 0.050 4.563 4.340 0.289 0.000 0.259 167 L C 1.176 177.851 176.870 -0.326 0.000 1.291 167 L CA -0.004 54.397 54.840 -0.732 0.000 1.176 167 L CB -0.396 40.728 42.059 -1.559 0.000 1.373 167 L HN 0.664 nan 8.230 nan 0.000 0.426 168 I N 0.329 120.873 120.570 -0.043 0.000 2.141 168 I HA -0.091 4.252 4.170 0.289 0.000 0.236 168 I C 1.306 177.550 176.117 0.211 0.000 1.071 168 I CA 1.163 62.503 61.300 0.066 0.000 1.345 168 I CB -0.004 38.020 38.000 0.041 0.000 1.066 168 I HN 0.407 nan 8.210 nan 0.000 0.406 169 K N 2.238 122.808 120.400 0.283 0.000 2.394 169 K HA 0.363 4.856 4.320 0.289 0.000 0.260 169 K C -2.629 174.087 176.600 0.194 0.000 0.967 169 K CA -2.046 54.378 56.287 0.228 0.000 0.855 169 K CB 1.756 34.326 32.500 0.118 0.000 1.101 169 K HN -0.192 nan 8.250 nan 0.000 0.433 170 P HA 0.118 nan 4.420 nan 0.000 0.280 170 P C -1.354 175.847 177.300 -0.164 0.000 1.244 170 P CA -0.635 62.207 63.100 -0.431 0.000 0.784 170 P CB 0.790 32.387 31.700 -0.172 0.000 0.913 171 K N 3.461 123.764 120.400 -0.161 0.000 2.378 171 K HA 0.148 4.641 4.320 0.289 0.000 0.288 171 K C -0.709 175.962 176.600 0.117 0.000 1.057 171 K CA -0.080 56.221 56.287 0.024 0.000 0.971 171 K CB -0.609 31.910 32.500 0.031 0.000 0.975 171 K HN 0.160 nan 8.250 nan 0.000 0.475 172 V N 6.508 126.448 119.914 0.042 0.000 2.509 172 V HA 0.057 4.350 4.120 0.289 0.000 0.297 172 V C 0.409 176.438 176.094 -0.109 0.000 1.014 172 V CA 0.259 62.544 62.300 -0.024 0.000 1.127 172 V CB -0.028 31.784 31.823 -0.019 0.000 0.925 172 V HN 0.887 nan 8.190 nan 0.000 0.480 173 M N 0.000 119.455 119.600 -0.242 0.000 2.572 173 M HA 0.000 4.653 4.480 0.289 0.000 0.227 173 M CA 0.000 55.064 55.300 -0.393 0.000 0.988 173 M CB 0.000 32.028 32.600 -0.953 0.000 1.302 173 M HN 0.000 nan 8.290 nan 0.000 0.411