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 3ma5_1_D DATA FIRST_RESID 78 DATA SEQUENCE SRALALFEEL VETDPDYVGT YYHLGKLYER LDRTDDAIDT YAQGIEVARE DATA SEQUENCE EGTQKDLSEL QDAKLKAE 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 78 S HA 0.000 nan 4.470 nan 0.000 0.327 78 S C 0.000 174.566 174.600 -0.056 0.000 1.055 78 S CA 0.000 58.179 58.200 -0.036 0.000 1.107 78 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 79 R N 1.649 122.108 120.500 -0.067 0.000 2.404 79 R HA 0.395 4.564 4.340 -0.285 0.000 0.236 79 R C 1.236 177.441 176.300 -0.158 0.000 1.044 79 R CA 1.100 57.147 56.100 -0.089 0.000 1.133 79 R CB -1.337 28.924 30.300 -0.065 0.000 1.142 79 R HN 0.570 nan 8.270 nan 0.000 0.512 80 A N 1.221 123.928 122.820 -0.187 0.000 1.986 80 A HA -0.188 3.961 4.320 -0.285 0.000 0.220 80 A C 2.042 179.291 177.584 -0.559 0.000 1.171 80 A CA 1.176 53.020 52.037 -0.322 0.000 0.640 80 A CB -0.428 18.424 19.000 -0.247 0.000 0.811 80 A HN 0.434 nan 8.150 nan 0.000 0.451 81 L N -0.521 120.479 121.223 -0.373 0.000 2.085 81 L HA -0.310 3.859 4.340 -0.285 0.000 0.218 81 L C 2.807 179.466 176.870 -0.352 0.000 1.080 81 L CA 2.187 56.828 54.840 -0.331 0.000 0.776 81 L CB -0.359 41.635 42.059 -0.107 0.000 0.891 81 L HN 0.415 nan 8.230 nan 0.000 0.437 82 A N -1.390 121.269 122.820 -0.269 0.000 2.067 82 A HA -0.161 3.988 4.320 -0.285 0.000 0.219 82 A C 2.275 179.727 177.584 -0.220 0.000 1.158 82 A CA 1.440 53.366 52.037 -0.185 0.000 0.661 82 A CB -0.744 18.182 19.000 -0.123 0.000 0.801 82 A HN 0.515 nan 8.150 nan 0.000 0.452 83 L N -1.449 119.531 121.223 -0.405 0.000 2.083 83 L HA -0.133 4.036 4.340 -0.285 0.000 0.209 83 L C 1.588 178.427 176.870 -0.051 0.000 1.083 83 L CA 1.580 56.230 54.840 -0.317 0.000 0.752 83 L CB -0.180 41.585 42.059 -0.491 0.000 0.899 83 L HN 0.463 nan 8.230 nan 0.000 0.433 84 F N -1.048 118.848 119.950 -0.090 0.000 2.731 84 F HA 0.151 4.517 4.527 -0.267 0.000 0.298 84 F C 2.258 177.986 175.800 -0.121 0.000 1.106 84 F CA -0.436 57.493 58.000 -0.118 0.000 1.329 84 F CB -0.533 38.389 39.000 -0.130 0.000 1.100 84 F HN 0.051 nan 8.300 nan 0.000 0.592 85 E N 0.433 120.649 120.200 0.026 0.000 2.060 85 E HA -0.103 4.076 4.350 -0.285 0.000 0.189 85 E C 1.867 178.469 176.600 0.003 0.000 0.974 85 E CA 0.639 57.044 56.400 0.008 0.000 0.808 85 E CB -0.041 29.661 29.700 0.003 0.000 0.768 85 E HN 0.225 nan 8.360 nan 0.000 0.453 86 E N 0.796 120.992 120.200 -0.007 0.000 2.150 86 E HA -0.136 4.042 4.350 -0.285 0.000 0.193 86 E C 2.083 178.685 176.600 0.003 0.000 0.985 86 E CA 0.430 56.828 56.400 -0.003 0.000 0.814 86 E CB 0.031 29.723 29.700 -0.014 0.000 0.752 86 E HN 0.103 nan 8.360 nan 0.000 0.466 87 L N 0.085 121.314 121.223 0.010 0.000 2.191 87 L HA -0.120 4.049 4.340 -0.285 0.000 0.212 87 L C 2.286 179.145 176.870 -0.020 0.000 1.103 87 L CA 0.924 55.762 54.840 -0.003 0.000 0.769 87 L CB -0.314 41.763 42.059 0.031 0.000 0.908 87 L HN -0.046 nan 8.230 nan 0.000 0.438 88 V N -0.322 119.575 119.914 -0.029 0.000 2.951 88 V HA -0.109 3.840 4.120 -0.285 0.000 0.255 88 V C 2.036 178.145 176.094 0.025 0.000 1.088 88 V CA 1.498 63.758 62.300 -0.067 0.000 1.109 88 V CB -0.217 31.519 31.823 -0.144 0.000 0.724 88 V HN 0.670 nan 8.190 nan 0.000 0.471 89 E N -2.429 117.792 120.200 0.034 0.000 2.453 89 E HA 0.011 4.190 4.350 -0.285 0.000 0.211 89 E C 1.687 178.317 176.600 0.051 0.000 0.897 89 E CA 0.646 57.078 56.400 0.053 0.000 1.063 89 E CB -0.062 29.665 29.700 0.045 0.000 1.080 89 E HN 0.416 nan 8.360 nan 0.000 0.512 90 T N 1.511 116.089 114.554 0.039 0.000 3.023 90 T HA -0.018 4.161 4.350 -0.285 0.000 0.266 90 T C -0.429 174.306 174.700 0.058 0.000 1.093 90 T CA 1.305 63.429 62.100 0.039 0.000 1.129 90 T CB -0.086 68.796 68.868 0.024 0.000 0.899 90 T HN 0.221 nan 8.240 nan 0.000 0.491 91 D N 0.022 120.465 120.400 0.073 0.000 2.823 91 D HA 0.227 4.695 4.640 -0.285 0.000 0.255 91 D C -2.335 174.070 176.300 0.175 0.000 1.257 91 D CA -1.057 53.019 54.000 0.128 0.000 0.803 91 D CB 1.285 42.167 40.800 0.137 0.000 1.384 91 D HN 0.013 nan 8.370 nan 0.000 0.541 92 P HA -0.092 nan 4.420 nan 0.000 0.218 92 P C 0.780 178.292 177.300 0.353 0.000 1.152 92 P CA 0.888 64.138 63.100 0.250 0.000 0.826 92 P CB 0.124 31.943 31.700 0.198 0.000 0.790 93 D N -1.655 118.883 120.400 0.230 0.000 2.395 93 D HA -0.122 4.346 4.640 -0.285 0.000 0.250 93 D C -0.510 175.888 176.300 0.163 0.000 1.203 93 D CA -0.191 53.902 54.000 0.156 0.000 0.872 93 D CB -0.985 39.856 40.800 0.068 0.000 0.941 93 D HN 0.239 nan 8.370 nan 0.000 0.504 94 Y N 0.542 120.953 120.300 0.185 0.000 2.369 94 Y HA 0.169 4.549 4.550 -0.282 0.000 0.337 94 Y C 1.187 177.228 175.900 0.235 0.000 0.961 94 Y CA -0.713 57.475 58.100 0.147 0.000 1.186 94 Y CB 1.607 40.123 38.460 0.094 0.000 1.139 94 Y HN -0.261 nan 8.280 nan 0.000 0.494 95 V N 4.120 124.220 119.914 0.309 0.000 2.446 95 V HA -0.144 3.805 4.120 -0.285 0.000 0.244 95 V C 2.232 178.507 176.094 0.303 0.000 1.039 95 V CA 1.976 64.448 62.300 0.286 0.000 1.045 95 V CB -0.862 31.010 31.823 0.082 0.000 0.681 95 V HN 1.040 nan 8.190 nan 0.000 0.459 96 G N 0.251 109.203 108.800 0.253 0.000 2.503 96 G HA2 -0.316 3.473 3.960 -0.285 0.000 0.221 96 G HA3 -0.316 3.473 3.960 -0.285 0.000 0.221 96 G C 1.647 176.642 174.900 0.157 0.000 1.131 96 G CA 1.872 47.082 45.100 0.184 0.000 0.756 96 G HN 0.461 nan 8.290 nan 0.000 0.572 97 T N 0.127 114.772 114.554 0.152 0.000 2.759 97 T HA -0.169 4.010 4.350 -0.285 0.000 0.269 97 T C 1.927 176.581 174.700 -0.076 0.000 1.042 97 T CA 1.285 63.361 62.100 -0.040 0.000 1.140 97 T CB -0.357 68.410 68.868 -0.168 0.000 0.864 97 T HN 0.436 nan 8.240 nan 0.000 0.455 98 Y N -0.562 119.752 120.300 0.023 0.000 2.680 98 Y HA 0.052 4.432 4.550 -0.283 0.000 0.303 98 Y C 1.774 177.676 175.900 0.004 0.000 1.166 98 Y CA 0.162 58.275 58.100 0.023 0.000 1.344 98 Y CB -0.294 38.191 38.460 0.042 0.000 1.002 98 Y HN 0.344 nan 8.280 nan 0.000 0.537 99 Y N -1.195 119.046 120.300 -0.099 0.000 2.333 99 Y HA -0.057 4.303 4.550 -0.317 0.000 0.287 99 Y C 2.492 178.257 175.900 -0.225 0.000 1.149 99 Y CA 0.966 58.942 58.100 -0.207 0.000 1.193 99 Y CB -0.470 37.759 38.460 -0.386 0.000 1.175 99 Y HN 0.009 nan 8.280 nan 0.000 0.518 100 H N 0.058 119.202 119.070 0.123 0.000 2.390 100 H HA -0.186 4.364 4.556 -0.011 0.000 0.298 100 H C 2.088 177.347 175.328 -0.116 0.000 1.106 100 H CA 1.882 57.925 56.048 -0.008 0.000 1.297 100 H CB -0.484 29.187 29.762 -0.151 0.000 1.375 100 H HN 0.364 nan 8.280 nan 0.000 0.509 101 L N 0.818 122.015 121.223 -0.044 0.000 2.095 101 L HA 0.094 4.263 4.340 -0.285 0.000 0.204 101 L C 2.583 179.224 176.870 -0.382 0.000 1.080 101 L CA 1.810 56.590 54.840 -0.101 0.000 0.759 101 L CB -1.039 41.019 42.059 -0.001 0.000 0.914 101 L HN 0.219 nan 8.230 nan 0.000 0.439 102 G N -0.644 108.007 108.800 -0.249 0.000 2.448 102 G HA2 -0.217 3.572 3.960 -0.285 0.000 0.219 102 G HA3 -0.217 3.572 3.960 -0.285 0.000 0.219 102 G C 1.570 176.387 174.900 -0.137 0.000 1.127 102 G CA 0.449 45.471 45.100 -0.130 0.000 0.766 102 G HN 0.256 nan 8.290 nan 0.000 0.552 103 K N -0.312 119.932 120.400 -0.259 0.000 2.361 103 K HA 0.190 4.339 4.320 -0.285 0.000 0.196 103 K C 2.183 178.733 176.600 -0.083 0.000 1.039 103 K CA -0.062 56.097 56.287 -0.213 0.000 1.001 103 K CB -0.115 32.171 32.500 -0.356 0.000 0.795 103 K HN 0.347 nan 8.250 nan 0.000 0.495 104 L N 0.459 121.619 121.223 -0.105 0.000 2.027 104 L HA -0.147 4.022 4.340 -0.285 0.000 0.206 104 L C 1.852 178.724 176.870 0.003 0.000 1.074 104 L CA 1.783 56.588 54.840 -0.059 0.000 0.745 104 L CB -0.709 41.289 42.059 -0.101 0.000 0.898 104 L HN 0.024 nan 8.230 nan 0.000 0.433 105 Y N 0.969 121.274 120.300 0.009 0.000 2.049 105 Y HA -0.268 4.122 4.550 -0.266 0.000 0.277 105 Y C 2.613 178.508 175.900 -0.009 0.000 1.143 105 Y CA 1.693 59.792 58.100 -0.002 0.000 1.115 105 Y CB -1.218 37.237 38.460 -0.007 0.000 0.975 105 Y HN 0.324 nan 8.280 nan 0.000 0.487 106 E N -0.134 120.167 120.200 0.169 0.000 2.113 106 E HA -0.358 3.821 4.350 -0.285 0.000 0.210 106 E C 2.316 178.952 176.600 0.059 0.000 1.040 106 E CA 2.001 58.447 56.400 0.077 0.000 0.847 106 E CB -0.417 29.301 29.700 0.030 0.000 0.755 106 E HN 0.415 nan 8.360 nan 0.000 0.459 107 R N 1.061 121.593 120.500 0.053 0.000 2.120 107 R HA -0.111 4.058 4.340 -0.285 0.000 0.234 107 R C 1.724 178.055 176.300 0.051 0.000 1.123 107 R CA 1.055 57.182 56.100 0.044 0.000 0.975 107 R CB -0.050 30.272 30.300 0.038 0.000 0.866 107 R HN 0.174 nan 8.270 nan 0.000 0.446 108 L N 1.153 122.421 121.223 0.076 0.000 2.688 108 L HA 0.158 4.327 4.340 -0.285 0.000 0.234 108 L C -0.444 176.466 176.870 0.067 0.000 1.192 108 L CA 0.362 55.248 54.840 0.077 0.000 0.984 108 L CB -0.240 41.884 42.059 0.109 0.000 1.232 108 L HN 0.256 nan 8.230 nan 0.000 0.465 109 D N -0.825 119.607 120.400 0.053 0.000 2.946 109 D HA -0.220 4.249 4.640 -0.285 0.000 0.202 109 D C 0.846 177.151 176.300 0.008 0.000 1.068 109 D CA 0.891 54.907 54.000 0.027 0.000 1.011 109 D CB -0.512 40.298 40.800 0.016 0.000 1.105 109 D HN 0.224 nan 8.370 nan 0.000 0.425 110 R N 0.963 121.469 120.500 0.010 0.000 2.233 110 R HA 0.334 4.503 4.340 -0.285 0.000 0.334 110 R C 1.068 177.317 176.300 -0.086 0.000 1.037 110 R CA 0.693 56.744 56.100 -0.082 0.000 0.920 110 R CB 0.429 30.613 30.300 -0.194 0.000 1.137 110 R HN 0.307 nan 8.270 nan 0.000 0.492 111 T N -0.794 113.724 114.554 -0.061 0.000 3.034 111 T HA 0.023 4.202 4.350 -0.285 0.000 0.248 111 T C 0.870 175.547 174.700 -0.037 0.000 1.040 111 T CA 0.423 62.510 62.100 -0.022 0.000 1.107 111 T CB 0.181 69.047 68.868 -0.004 0.000 0.932 111 T HN 0.356 nan 8.240 nan 0.000 0.474 112 D N 2.012 122.373 120.400 -0.064 0.000 2.144 112 D HA -0.008 4.460 4.640 -0.285 0.000 0.200 112 D C 1.547 177.809 176.300 -0.062 0.000 0.978 112 D CA 1.168 55.138 54.000 -0.051 0.000 0.833 112 D CB -0.368 40.402 40.800 -0.050 0.000 0.961 112 D HN 0.431 nan 8.370 nan 0.000 0.470 113 D N -0.432 119.881 120.400 -0.144 0.000 2.224 113 D HA 0.053 4.522 4.640 -0.285 0.000 0.205 113 D C 1.895 178.165 176.300 -0.051 0.000 0.965 113 D CA 0.880 54.780 54.000 -0.168 0.000 0.852 113 D CB -0.033 40.559 40.800 -0.348 0.000 0.947 113 D HN 0.143 nan 8.370 nan 0.000 0.494 114 A N 0.373 123.199 122.820 0.009 0.000 1.898 114 A HA -0.115 4.034 4.320 -0.285 0.000 0.216 114 A C 2.076 179.753 177.584 0.155 0.000 1.181 114 A CA 0.777 53.009 52.037 0.325 0.000 0.620 114 A CB -0.622 18.559 19.000 0.302 0.000 0.819 114 A HN 0.174 nan 8.150 nan 0.000 0.442 115 I N 0.205 120.820 120.570 0.074 0.000 2.039 115 I HA -0.317 3.682 4.170 -0.285 0.000 0.233 115 I C 2.095 178.250 176.117 0.063 0.000 1.040 115 I CA 1.827 63.157 61.300 0.050 0.000 1.308 115 I CB -0.898 37.118 38.000 0.027 0.000 1.035 115 I HN 0.275 nan 8.210 nan 0.000 0.392 116 D N 0.343 120.776 120.400 0.056 0.000 2.126 116 D HA -0.229 4.240 4.640 -0.285 0.000 0.190 116 D C 2.132 178.493 176.300 0.101 0.000 1.001 116 D CA 2.312 56.349 54.000 0.061 0.000 0.841 116 D CB -0.544 40.282 40.800 0.043 0.000 0.949 116 D HN 0.344 nan 8.370 nan 0.000 0.446 117 T N -1.045 113.590 114.554 0.135 0.000 2.701 117 T HA -0.184 3.995 4.350 -0.285 0.000 0.263 117 T C 1.985 176.816 174.700 0.219 0.000 1.040 117 T CA 1.743 63.956 62.100 0.189 0.000 1.147 117 T CB -0.560 68.449 68.868 0.234 0.000 0.865 117 T HN 0.391 nan 8.240 nan 0.000 0.426 118 Y N -0.384 120.019 120.300 0.172 0.000 2.519 118 Y HA 0.644 5.022 4.550 -0.285 0.000 0.311 118 Y C 2.124 178.099 175.900 0.125 0.000 1.207 118 Y CA 0.584 58.764 58.100 0.133 0.000 1.289 118 Y CB -1.114 37.359 38.460 0.022 0.000 1.059 118 Y HN 0.537 nan 8.280 nan 0.000 0.507 119 A N -1.303 121.590 122.820 0.122 0.000 2.324 119 A HA 0.083 4.232 4.320 -0.285 0.000 0.220 119 A C 1.562 179.166 177.584 0.033 0.000 1.209 119 A CA 0.343 52.422 52.037 0.070 0.000 0.918 119 A CB -0.044 18.985 19.000 0.047 0.000 0.959 119 A HN 0.590 nan 8.150 nan 0.000 0.507 120 Q N 0.088 119.921 119.800 0.054 0.000 2.515 120 Q HA 0.016 4.185 4.340 -0.285 0.000 0.214 120 Q C 1.662 177.381 176.000 -0.468 0.000 0.971 120 Q CA 0.453 56.189 55.803 -0.112 0.000 0.952 120 Q CB -0.076 28.663 28.738 0.002 0.000 0.999 120 Q HN 0.660 nan 8.270 nan 0.000 0.524 121 G N 0.896 109.536 108.800 -0.266 0.000 2.408 121 G HA2 -0.138 3.651 3.960 -0.285 0.000 0.215 121 G HA3 -0.138 3.651 3.960 -0.285 0.000 0.215 121 G C 1.394 176.193 174.900 -0.168 0.000 1.156 121 G CA 0.083 45.023 45.100 -0.267 0.000 0.793 121 G HN 0.247 nan 8.290 nan 0.000 0.535 122 I N 0.796 121.310 120.570 -0.093 0.000 2.226 122 I HA -0.132 3.867 4.170 -0.285 0.000 0.245 122 I C 2.578 178.641 176.117 -0.090 0.000 1.100 122 I CA 1.258 62.520 61.300 -0.064 0.000 1.374 122 I CB -0.524 37.457 38.000 -0.031 0.000 1.057 122 I HN 0.132 nan 8.210 nan 0.000 0.413 123 E N 0.621 120.750 120.200 -0.117 0.000 2.160 123 E HA -0.170 4.009 4.350 -0.285 0.000 0.195 123 E C 2.097 178.619 176.600 -0.130 0.000 0.991 123 E CA 0.991 57.325 56.400 -0.110 0.000 0.810 123 E CB -0.203 29.430 29.700 -0.110 0.000 0.742 123 E HN 0.329 nan 8.360 nan 0.000 0.466 124 V N -0.903 118.892 119.914 -0.199 0.000 3.263 124 V HA 0.219 4.168 4.120 -0.285 0.000 0.248 124 V C 1.630 177.654 176.094 -0.117 0.000 1.145 124 V CA 1.068 63.259 62.300 -0.181 0.000 1.107 124 V CB 0.346 31.990 31.823 -0.299 0.000 0.797 124 V HN 0.281 nan 8.190 nan 0.000 0.467 125 A N 0.529 123.285 122.820 -0.107 0.000 2.021 125 A HA -0.073 4.076 4.320 -0.285 0.000 0.216 125 A C 2.266 179.819 177.584 -0.053 0.000 1.163 125 A CA 1.294 53.293 52.037 -0.064 0.000 0.676 125 A CB -0.553 18.419 19.000 -0.046 0.000 0.818 125 A HN 0.560 nan 8.150 nan 0.000 0.453 126 R N -0.296 120.171 120.500 -0.055 0.000 2.127 126 R HA -0.198 3.971 4.340 -0.285 0.000 0.238 126 R C 1.609 177.884 176.300 -0.041 0.000 1.134 126 R CA 1.957 58.031 56.100 -0.043 0.000 0.975 126 R CB -0.146 30.129 30.300 -0.042 0.000 0.865 126 R HN 0.429 nan 8.270 nan 0.000 0.447 127 E N 0.553 120.724 120.200 -0.049 0.000 2.022 127 E HA -0.053 4.126 4.350 -0.285 0.000 0.193 127 E C 1.639 178.213 176.600 -0.044 0.000 0.969 127 E CA 1.400 57.773 56.400 -0.044 0.000 0.834 127 E CB 0.068 29.739 29.700 -0.047 0.000 0.798 127 E HN 0.302 nan 8.360 nan 0.000 0.467 128 E N 0.126 120.295 120.200 -0.051 0.000 2.478 128 E HA 0.156 4.335 4.350 -0.285 0.000 0.194 128 E C 0.851 177.418 176.600 -0.056 0.000 1.045 128 E CA 0.268 56.634 56.400 -0.057 0.000 0.868 128 E CB 0.551 30.209 29.700 -0.070 0.000 0.885 128 E HN 0.147 nan 8.360 nan 0.000 0.505 129 G N 0.850 109.622 108.800 -0.048 0.000 2.531 129 G HA2 0.350 4.139 3.960 -0.285 0.000 0.281 129 G HA3 0.350 4.139 3.960 -0.285 0.000 0.281 129 G C -0.218 174.661 174.900 -0.035 0.000 1.382 129 G CA 0.080 45.156 45.100 -0.040 0.000 1.045 129 G HN 0.095 nan 8.290 nan 0.000 0.533 130 T N -2.845 111.690 114.554 -0.032 0.000 2.864 130 T HA 0.335 4.513 4.350 -0.285 0.000 0.289 130 T C 0.679 175.362 174.700 -0.027 0.000 1.082 130 T CA -0.371 61.712 62.100 -0.028 0.000 1.009 130 T CB 1.880 70.732 68.868 -0.027 0.000 1.234 130 T HN 0.226 nan 8.240 nan 0.000 0.526 131 Q N 0.850 120.636 119.800 -0.024 0.000 2.016 131 Q HA -0.053 4.116 4.340 -0.285 0.000 0.200 131 Q C 2.051 178.035 176.000 -0.026 0.000 0.978 131 Q CA 1.744 57.533 55.803 -0.023 0.000 0.833 131 Q CB -0.530 28.197 28.738 -0.019 0.000 0.895 131 Q HN 0.810 nan 8.270 nan 0.000 0.427 132 K N 0.203 120.586 120.400 -0.028 0.000 2.259 132 K HA -0.215 3.934 4.320 -0.285 0.000 0.206 132 K C 0.659 177.231 176.600 -0.048 0.000 1.044 132 K CA 1.810 58.077 56.287 -0.034 0.000 0.931 132 K CB 0.187 32.668 32.500 -0.031 0.000 0.726 132 K HN 0.157 nan 8.250 nan 0.000 0.467 133 D N -0.544 119.828 120.400 -0.046 0.000 2.431 133 D HA -0.053 4.416 4.640 -0.285 0.000 0.227 133 D C 1.593 177.865 176.300 -0.046 0.000 1.030 133 D CA 0.116 54.081 54.000 -0.059 0.000 0.897 133 D CB -0.096 40.675 40.800 -0.048 0.000 1.058 133 D HN 0.085 nan 8.370 nan 0.000 0.500 134 L N 1.168 122.372 121.223 -0.031 0.000 2.083 134 L HA -0.109 4.060 4.340 -0.285 0.000 0.209 134 L C 1.984 178.847 176.870 -0.012 0.000 1.083 134 L CA 1.454 56.282 54.840 -0.020 0.000 0.752 134 L CB -0.497 41.550 42.059 -0.020 0.000 0.899 134 L HN -0.166 nan 8.230 nan 0.000 0.433 135 S N 0.105 115.794 115.700 -0.018 0.000 2.398 135 S HA -0.312 3.987 4.470 -0.285 0.000 0.220 135 S C 1.749 176.348 174.600 -0.002 0.000 1.038 135 S CA 1.697 59.891 58.200 -0.011 0.000 1.080 135 S CB -0.718 62.471 63.200 -0.018 0.000 1.039 135 S HN 0.757 nan 8.310 nan 0.000 0.419 136 E N 1.320 121.502 120.200 -0.030 0.000 2.197 136 E HA -0.264 3.915 4.350 -0.285 0.000 0.205 136 E C 2.017 178.672 176.600 0.091 0.000 1.029 136 E CA 1.526 57.907 56.400 -0.032 0.000 0.828 136 E CB -0.578 28.992 29.700 -0.217 0.000 0.737 136 E HN 0.482 nan 8.360 nan 0.000 0.464 137 L N 0.184 121.455 121.223 0.081 0.000 2.109 137 L HA -0.143 4.026 4.340 -0.285 0.000 0.207 137 L C 2.821 179.749 176.870 0.096 0.000 1.086 137 L CA 1.373 56.300 54.840 0.145 0.000 0.760 137 L CB -0.171 41.944 42.059 0.094 0.000 0.910 137 L HN 0.223 nan 8.230 nan 0.000 0.437 138 Q N -0.499 119.335 119.800 0.057 0.000 2.083 138 Q HA -0.181 3.987 4.340 -0.285 0.000 0.198 138 Q C 1.684 177.712 176.000 0.047 0.000 0.969 138 Q CA 1.296 57.123 55.803 0.040 0.000 0.838 138 Q CB -0.034 28.717 28.738 0.023 0.000 0.900 138 Q HN 0.388 nan 8.270 nan 0.000 0.436 139 D N 0.854 121.287 120.400 0.056 0.000 2.158 139 D HA -0.177 4.292 4.640 -0.285 0.000 0.197 139 D C 1.677 178.023 176.300 0.077 0.000 0.995 139 D CA 1.475 55.511 54.000 0.060 0.000 0.846 139 D CB -0.168 40.668 40.800 0.061 0.000 0.941 139 D HN 0.294 nan 8.370 nan 0.000 0.456 140 A N 0.899 123.789 122.820 0.115 0.000 1.832 140 A HA -0.158 3.991 4.320 -0.285 0.000 0.214 140 A C 2.041 179.641 177.584 0.027 0.000 1.204 140 A CA 1.604 53.691 52.037 0.083 0.000 0.606 140 A CB -0.561 18.503 19.000 0.105 0.000 0.849 140 A HN 0.127 nan 8.150 nan 0.000 0.445 141 K N -0.620 119.800 120.400 0.033 0.000 2.173 141 K HA -0.206 3.942 4.320 -0.285 0.000 0.207 141 K C 1.846 178.458 176.600 0.019 0.000 1.046 141 K CA 1.942 58.242 56.287 0.022 0.000 0.929 141 K CB -0.280 32.237 32.500 0.028 0.000 0.720 141 K HN 0.385 nan 8.250 nan 0.000 0.453 142 L N 1.283 122.519 121.223 0.023 0.000 2.127 142 L HA -0.015 4.154 4.340 -0.285 0.000 0.203 142 L C 2.181 179.062 176.870 0.018 0.000 1.080 142 L CA 1.578 56.429 54.840 0.019 0.000 0.768 142 L CB -0.523 41.547 42.059 0.019 0.000 0.924 142 L HN -0.006 nan 8.230 nan 0.000 0.444 143 K N -0.088 120.325 120.400 0.022 0.000 2.362 143 K HA -0.171 3.978 4.320 -0.285 0.000 0.202 143 K C 1.671 178.279 176.600 0.013 0.000 1.045 143 K CA 1.075 57.374 56.287 0.020 0.000 0.936 143 K CB -0.047 32.470 32.500 0.029 0.000 0.747 143 K HN 0.532 nan 8.250 nan 0.000 0.467 144 A N 1.336 124.161 122.820 0.009 0.000 1.823 144 A HA -0.094 4.055 4.320 -0.285 0.000 0.214 144 A C 0.759 178.348 177.584 0.008 0.000 1.225 144 A CA 0.697 52.737 52.037 0.006 0.000 0.604 144 A CB -0.555 18.448 19.000 0.005 0.000 0.878 144 A HN 0.429 nan 8.150 nan 0.000 0.450 145 E N 0.000 120.205 120.200 0.009 0.000 0.000 145 E HA 0.000 4.179 4.350 -0.285 0.000 0.000 145 E CA 0.000 56.404 56.400 0.007 0.000 0.000 145 E CB 0.000 29.704 29.700 0.007 0.000 0.000 145 E HN 0.000 nan 8.360 nan 0.000 0.000