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 3beg_1_B DATA FIRST_RESID 121 DATA SEQUENCE NRVVVSGLPP SGSWQDLKDH MREAGDVCYA DVYRDGTGVV EFVRKEDMTY DATA SEQUENCE AVRKLDNTKF RSHEGETAYI RVKVDGXXXX SYGRSRSRSR 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 121 N HA 0.000 nan 4.740 nan 0.000 0.220 121 N C 0.000 175.552 175.510 0.070 0.000 1.280 121 N CA 0.000 53.077 53.050 0.046 0.000 0.885 121 N CB 0.000 38.513 38.487 0.043 0.000 1.341 122 R N 0.271 120.828 120.500 0.095 0.000 3.311 122 R HA 0.688 5.028 4.340 -0.000 0.000 0.332 122 R C -0.138 176.286 176.300 0.207 0.000 1.317 122 R CA 0.022 56.212 56.100 0.150 0.000 1.192 122 R CB -0.916 29.484 30.300 0.168 0.000 1.454 122 R HN 0.900 nan 8.270 nan 0.000 0.605 123 V N 0.199 120.204 119.914 0.151 0.000 2.472 123 V HA 0.644 4.764 4.120 -0.000 0.000 0.290 123 V C -0.344 175.843 176.094 0.153 0.000 1.037 123 V CA -0.910 61.474 62.300 0.139 0.000 0.908 123 V CB 1.860 33.743 31.823 0.100 0.000 0.985 123 V HN 0.304 nan 8.190 nan 0.000 0.454 124 V N 5.248 125.257 119.914 0.158 0.000 2.789 124 V HA 0.563 4.683 4.120 -0.000 0.000 0.311 124 V C -0.771 175.393 176.094 0.116 0.000 1.073 124 V CA -0.411 61.985 62.300 0.160 0.000 0.921 124 V CB 2.617 34.595 31.823 0.259 0.000 1.009 124 V HN 0.600 nan 8.190 nan 0.000 0.426 125 V N 4.933 124.908 119.914 0.102 0.000 2.357 125 V HA 0.466 4.586 4.120 -0.000 0.000 0.284 125 V C 0.260 176.403 176.094 0.081 0.000 1.018 125 V CA -0.347 62.009 62.300 0.094 0.000 0.841 125 V CB 1.717 33.593 31.823 0.088 0.000 0.991 125 V HN 0.887 nan 8.190 nan 0.000 0.437 126 S N 3.273 119.014 115.700 0.068 0.000 2.537 126 S HA 0.591 5.061 4.470 -0.000 0.000 0.275 126 S C 0.520 175.158 174.600 0.063 0.000 1.272 126 S CA -0.332 57.898 58.200 0.049 0.000 1.050 126 S CB 1.408 64.607 63.200 -0.001 0.000 0.961 126 S HN 1.005 nan 8.310 nan 0.000 0.496 127 G N 2.021 110.858 108.800 0.063 0.000 2.384 127 G HA2 0.534 4.494 3.960 -0.000 0.000 0.316 127 G HA3 0.534 4.494 3.960 -0.000 0.000 0.316 127 G C -0.333 174.612 174.900 0.075 0.000 1.160 127 G CA -0.681 44.460 45.100 0.068 0.000 0.936 127 G HN 0.836 nan 8.290 nan 0.000 0.455 128 L N 1.832 123.103 121.223 0.080 0.000 3.521 128 L HA -0.147 4.193 4.340 -0.000 0.000 0.653 128 L C -2.024 174.912 176.870 0.110 0.000 1.077 128 L CA -0.545 54.348 54.840 0.087 0.000 1.144 128 L CB -0.643 41.461 42.059 0.076 0.000 1.447 128 L HN 0.445 nan 8.230 nan 0.000 0.811 129 P HA 0.379 nan 4.420 nan 0.000 0.284 129 P C -1.914 175.464 177.300 0.129 0.000 1.292 129 P CA -1.130 62.088 63.100 0.197 0.000 0.800 129 P CB 0.279 32.153 31.700 0.291 0.000 1.188 130 P HA 0.007 nan 4.420 nan 0.000 0.216 130 P C 0.150 177.468 177.300 0.030 0.000 1.156 130 P CA 1.170 64.291 63.100 0.034 0.000 0.855 130 P CB 0.060 31.745 31.700 -0.026 0.000 0.786 131 S N -3.599 112.119 115.700 0.029 0.000 4.622 131 S HA 0.228 4.698 4.470 -0.000 0.000 0.044 131 S C 0.263 174.867 174.600 0.006 0.000 0.860 131 S CA -0.325 57.886 58.200 0.018 0.000 0.888 131 S CB -1.468 61.732 63.200 -0.001 0.000 0.453 131 S HN 0.371 nan 8.310 nan 0.000 0.795 132 G N 1.573 110.395 108.800 0.038 0.000 2.531 132 G HA2 0.743 4.703 3.960 -0.000 0.000 0.313 132 G HA3 0.743 4.703 3.960 -0.000 0.000 0.313 132 G C -0.160 174.786 174.900 0.077 0.000 1.238 132 G CA -0.150 44.979 45.100 0.048 0.000 0.994 132 G HN 1.185 nan 8.290 nan 0.000 0.493 133 S N -0.777 114.952 115.700 0.049 0.000 2.704 133 S HA 0.605 5.075 4.470 -0.000 0.000 0.305 133 S C 0.099 174.703 174.600 0.008 0.000 1.107 133 S CA -0.900 57.292 58.200 -0.013 0.000 0.993 133 S CB 1.295 64.396 63.200 -0.165 0.000 1.110 133 S HN 1.025 nan 8.310 nan 0.000 0.534 134 W N 1.168 122.424 121.300 -0.074 0.000 2.209 134 W HA 0.264 4.924 4.660 0.000 0.000 0.344 134 W C 0.054 176.540 176.519 -0.055 0.000 1.285 134 W CA 0.269 57.543 57.345 -0.117 0.000 1.267 134 W CB -0.338 28.998 29.460 -0.207 0.000 1.167 134 W HN 1.035 nan 8.180 nan 0.000 0.574 135 Q N 0.103 119.763 119.800 -0.233 0.000 7.529 135 Q HA -0.246 4.094 4.340 -0.000 0.000 0.353 135 Q C 1.213 177.136 176.000 -0.129 0.000 1.305 135 Q CA 1.835 57.351 55.803 -0.479 0.000 0.515 135 Q CB -1.532 26.667 28.738 -0.899 0.000 0.168 135 Q HN 0.620 nan 8.270 nan 0.000 0.860 136 D N 0.781 121.163 120.400 -0.029 0.000 2.162 136 D HA 0.016 4.656 4.640 -0.000 0.000 0.203 136 D C 1.720 178.157 176.300 0.229 0.000 0.967 136 D CA 0.722 54.853 54.000 0.219 0.000 0.840 136 D CB 0.070 41.073 40.800 0.338 0.000 0.972 136 D HN 0.253 nan 8.370 nan 0.000 0.482 137 L N 0.933 122.192 121.223 0.060 0.000 1.973 137 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 137 L C 2.522 179.389 176.870 -0.004 0.000 1.073 137 L CA 1.333 56.112 54.840 -0.102 0.000 0.746 137 L CB -0.199 41.815 42.059 -0.075 0.000 0.891 137 L HN -0.058 nan 8.230 nan 0.000 0.433 138 K N -0.106 120.325 120.400 0.051 0.000 2.015 138 K HA -0.287 4.033 4.320 -0.000 0.000 0.216 138 K C 1.697 178.338 176.600 0.067 0.000 1.052 138 K CA 2.376 58.698 56.287 0.058 0.000 0.937 138 K CB -0.166 32.422 32.500 0.147 0.000 0.719 138 K HN 0.308 nan 8.250 nan 0.000 0.446 139 D N -0.529 119.922 120.400 0.085 0.000 2.149 139 D HA -0.218 4.422 4.640 -0.000 0.000 0.194 139 D C 1.862 178.258 176.300 0.160 0.000 1.001 139 D CA 1.190 55.257 54.000 0.111 0.000 0.849 139 D CB -0.325 40.547 40.800 0.120 0.000 0.939 139 D HN 0.424 nan 8.370 nan 0.000 0.449 140 H N -0.744 118.369 119.070 0.072 0.000 2.363 140 H HA -0.009 4.547 4.556 -0.000 0.000 0.301 140 H C 1.767 177.127 175.328 0.054 0.000 1.074 140 H CA 0.773 56.858 56.048 0.063 0.000 1.354 140 H CB 0.261 29.983 29.762 -0.067 0.000 1.397 140 H HN 0.014 nan 8.280 nan 0.000 0.516 141 M N 0.897 120.531 119.600 0.056 0.000 2.419 141 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 141 M C 2.166 178.575 176.300 0.183 0.000 1.082 141 M CA 0.859 56.228 55.300 0.114 0.000 1.119 141 M CB -0.778 31.875 32.600 0.089 0.000 1.398 141 M HN 0.388 nan 8.290 nan 0.000 0.453 142 R N 0.114 120.681 120.500 0.110 0.000 2.341 142 R HA -0.091 4.249 4.340 -0.000 0.000 0.213 142 R C 1.116 177.475 176.300 0.099 0.000 1.082 142 R CA 0.817 56.991 56.100 0.122 0.000 1.017 142 R CB -0.578 29.767 30.300 0.076 0.000 0.860 142 R HN 0.293 nan 8.270 nan 0.000 0.473 143 E N 1.696 121.938 120.200 0.070 0.000 2.110 143 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 143 E C 1.874 178.470 176.600 -0.007 0.000 0.988 143 E CA 1.581 58.001 56.400 0.033 0.000 0.804 143 E CB -0.151 29.567 29.700 0.031 0.000 0.745 143 E HN 0.570 nan 8.360 nan 0.000 0.458 144 A N 0.706 123.553 122.820 0.046 0.000 2.235 144 A HA 0.330 4.650 4.320 -0.000 0.000 0.208 144 A C 1.059 178.492 177.584 -0.252 0.000 1.172 144 A CA 1.069 52.988 52.037 -0.198 0.000 0.786 144 A CB -0.111 18.790 19.000 -0.166 0.000 0.804 144 A HN 0.284 nan 8.150 nan 0.000 0.479 145 G N -0.690 108.099 108.800 -0.017 0.000 2.440 145 G HA2 0.139 4.099 3.960 -0.000 0.000 0.684 145 G HA3 0.139 4.099 3.960 -0.000 0.000 0.684 145 G C -1.459 173.562 174.900 0.202 0.000 1.309 145 G CA -0.560 44.557 45.100 0.028 0.000 0.931 145 G HN 0.200 nan 8.290 nan 0.000 0.612 146 D N -0.643 119.836 120.400 0.132 0.000 3.264 146 D HA 0.206 4.846 4.640 -0.000 0.000 0.213 146 D C 0.689 177.099 176.300 0.183 0.000 1.112 146 D CA 1.193 55.272 54.000 0.131 0.000 0.777 146 D CB 0.907 41.758 40.800 0.086 0.000 1.156 146 D HN 1.244 nan 8.370 nan 0.000 0.556 147 V N 3.761 123.714 119.914 0.064 0.000 2.417 147 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 147 V C 1.012 177.072 176.094 -0.057 0.000 1.024 147 V CA -0.581 61.647 62.300 -0.119 0.000 0.861 147 V CB 1.195 32.870 31.823 -0.246 0.000 0.985 147 V HN 0.861 nan 8.190 nan 0.000 0.436 148 C N 5.193 124.466 119.300 -0.045 0.000 2.611 148 C HA 0.345 4.805 4.460 -0.000 0.000 0.283 148 C C 0.880 175.889 174.990 0.033 0.000 1.340 148 C CA -0.030 58.994 59.018 0.010 0.000 1.716 148 C CB -0.790 26.968 27.740 0.030 0.000 2.134 148 C HN 0.798 nan 8.230 nan 0.000 0.526 149 Y N 2.454 122.670 120.300 -0.140 0.000 2.310 149 Y HA 0.618 5.168 4.550 0.000 0.000 0.326 149 Y C -0.001 175.791 175.900 -0.181 0.000 1.151 149 Y CA -0.721 57.277 58.100 -0.169 0.000 1.195 149 Y CB 0.793 39.169 38.460 -0.141 0.000 1.210 149 Y HN 0.680 nan 8.280 nan 0.000 0.483 150 A N 4.429 126.723 122.820 -0.878 0.000 2.520 150 A HA 0.621 4.941 4.320 -0.000 0.000 0.298 150 A C -1.915 175.085 177.584 -0.973 0.000 1.051 150 A CA -0.560 51.071 52.037 -0.678 0.000 0.690 150 A CB 1.571 20.456 19.000 -0.193 0.000 1.281 150 A HN 0.644 nan 8.150 nan 0.000 0.402 151 D N -0.116 119.889 120.400 -0.657 0.000 2.736 151 D HA 0.521 5.161 4.640 -0.000 0.000 0.223 151 D C -1.107 174.910 176.300 -0.473 0.000 1.231 151 D CA 0.099 53.756 54.000 -0.572 0.000 0.818 151 D CB 2.323 42.726 40.800 -0.661 0.000 1.587 151 D HN 1.019 nan 8.370 nan 0.000 0.463 152 V N 0.217 119.892 119.914 -0.398 0.000 2.715 152 V HA 0.790 4.910 4.120 -0.000 0.000 0.310 152 V C -1.089 174.724 176.094 -0.469 0.000 1.054 152 V CA -0.460 61.642 62.300 -0.330 0.000 0.928 152 V CB 1.124 32.913 31.823 -0.057 0.000 1.007 152 V HN 0.473 nan 8.190 nan 0.000 0.437 153 Y N 2.033 122.367 120.300 0.056 0.000 2.602 153 Y HA 0.630 5.180 4.550 0.000 0.000 0.330 153 Y C 1.650 177.581 175.900 0.053 0.000 1.114 153 Y CA -1.178 56.953 58.100 0.053 0.000 1.182 153 Y CB 1.420 39.909 38.460 0.047 0.000 1.305 153 Y HN 0.501 nan 8.280 nan 0.000 0.502 154 R N 0.205 120.835 120.500 0.217 0.000 2.152 154 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 154 R C 0.540 176.905 176.300 0.108 0.000 1.117 154 R CA 1.859 58.036 56.100 0.128 0.000 0.981 154 R CB -0.466 29.896 30.300 0.103 0.000 0.870 154 R HN 0.870 nan 8.270 nan 0.000 0.451 155 D N -0.968 119.507 120.400 0.124 0.000 2.340 155 D HA 0.048 4.688 4.640 -0.000 0.000 0.220 155 D C 0.816 177.175 176.300 0.099 0.000 1.039 155 D CA 0.543 54.600 54.000 0.095 0.000 0.866 155 D CB 0.333 41.182 40.800 0.082 0.000 0.913 155 D HN 0.213 nan 8.370 nan 0.000 0.523 156 G N -0.243 108.627 108.800 0.118 0.000 2.182 156 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 156 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 156 G C 0.255 175.227 174.900 0.119 0.000 1.042 156 G CA 0.406 45.572 45.100 0.109 0.000 0.775 156 G HN 0.621 nan 8.290 nan 0.000 0.501 157 T N -0.965 113.689 114.554 0.167 0.000 2.936 157 T HA 0.863 5.213 4.350 -0.000 0.000 0.282 157 T C 0.474 175.313 174.700 0.231 0.000 1.003 157 T CA 0.827 63.038 62.100 0.186 0.000 1.005 157 T CB 1.710 70.691 68.868 0.188 0.000 1.097 157 T HN 1.743 nan 8.240 nan 0.000 0.532 158 G N 0.431 109.350 108.800 0.199 0.000 2.667 158 G HA2 0.540 4.500 3.960 -0.000 0.000 0.294 158 G HA3 0.540 4.500 3.960 -0.000 0.000 0.294 158 G C -1.192 173.783 174.900 0.125 0.000 1.467 158 G CA -0.145 45.027 45.100 0.120 0.000 0.852 158 G HN 1.250 nan 8.290 nan 0.000 0.521 159 V N -1.394 118.574 119.914 0.091 0.000 2.628 159 V HA 0.914 5.034 4.120 -0.000 0.000 0.306 159 V C -0.714 175.364 176.094 -0.025 0.000 1.045 159 V CA -1.066 61.291 62.300 0.095 0.000 0.905 159 V CB 1.561 33.512 31.823 0.214 0.000 0.997 159 V HN 0.761 nan 8.190 nan 0.000 0.436 160 V N 3.003 122.900 119.914 -0.029 0.000 2.577 160 V HA 0.768 4.888 4.120 -0.000 0.000 0.303 160 V C 0.306 176.317 176.094 -0.139 0.000 1.042 160 V CA 0.282 62.484 62.300 -0.164 0.000 0.872 160 V CB 1.637 33.299 31.823 -0.269 0.000 0.998 160 V HN 1.303 nan 8.190 nan 0.000 0.423 161 E N 4.099 124.233 120.200 -0.109 0.000 2.156 161 E HA 0.709 5.059 4.350 -0.000 0.000 0.279 161 E C -1.165 175.310 176.600 -0.208 0.000 0.965 161 E CA -0.480 55.891 56.400 -0.048 0.000 0.789 161 E CB 1.288 31.029 29.700 0.069 0.000 1.098 161 E HN 0.474 nan 8.360 nan 0.000 0.397 162 F N 1.751 121.737 119.950 0.060 0.000 2.397 162 F HA 0.319 4.845 4.527 -0.000 0.000 0.331 162 F C 1.819 177.639 175.800 0.033 0.000 1.090 162 F CA -0.576 57.450 58.000 0.043 0.000 1.065 162 F CB 1.900 40.924 39.000 0.039 0.000 1.184 162 F HN 0.378 nan 8.300 nan 0.000 0.499 163 V N 1.768 121.819 119.914 0.229 0.000 2.214 163 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 163 V C 1.707 177.872 176.094 0.119 0.000 1.047 163 V CA 2.270 64.649 62.300 0.132 0.000 0.998 163 V CB -1.029 30.851 31.823 0.095 0.000 0.633 163 V HN 0.744 nan 8.190 nan 0.000 0.446 164 R N 0.014 120.581 120.500 0.111 0.000 2.528 164 R HA 0.647 4.987 4.340 -0.000 0.000 0.271 164 R C 1.320 177.652 176.300 0.053 0.000 1.056 164 R CA 0.270 56.403 56.100 0.055 0.000 1.117 164 R CB -0.167 30.140 30.300 0.012 0.000 1.085 164 R HN 0.422 nan 8.270 nan 0.000 0.530 165 K N 0.624 121.042 120.400 0.029 0.000 2.186 165 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 165 K C 1.836 178.432 176.600 -0.007 0.000 1.052 165 K CA 1.674 57.976 56.287 0.026 0.000 0.965 165 K CB -0.459 32.056 32.500 0.025 0.000 0.746 165 K HN 0.890 nan 8.250 nan 0.000 0.457 166 E N 1.372 121.560 120.200 -0.021 0.000 2.049 166 E HA -0.297 4.053 4.350 -0.000 0.000 0.198 166 E C 1.070 177.619 176.600 -0.085 0.000 1.007 166 E CA 1.675 58.053 56.400 -0.036 0.000 0.809 166 E CB -0.500 29.177 29.700 -0.039 0.000 0.749 166 E HN 0.518 nan 8.360 nan 0.000 0.450 167 D N 1.036 121.335 120.400 -0.170 0.000 2.123 167 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 167 D C 2.053 177.952 176.300 -0.667 0.000 0.992 167 D CA 1.423 55.183 54.000 -0.401 0.000 0.833 167 D CB -0.495 40.050 40.800 -0.425 0.000 0.954 167 D HN 0.254 nan 8.370 nan 0.000 0.455 168 M N 1.283 120.604 119.600 -0.465 0.000 2.080 168 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 168 M C 1.846 178.076 176.300 -0.117 0.000 1.068 168 M CA 2.021 57.178 55.300 -0.237 0.000 1.109 168 M CB -0.787 31.886 32.600 0.122 0.000 1.342 168 M HN 0.082 nan 8.290 nan 0.000 0.405 169 T N -1.700 112.818 114.554 -0.059 0.000 2.915 169 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 169 T C 1.677 176.362 174.700 -0.024 0.000 1.071 169 T CA 1.299 63.386 62.100 -0.020 0.000 1.132 169 T CB -1.009 67.858 68.868 -0.003 0.000 0.878 169 T HN 0.553 nan 8.240 nan 0.000 0.479 170 Y N 2.640 122.834 120.300 -0.176 0.000 2.163 170 Y HA 0.139 4.689 4.550 -0.000 0.000 0.288 170 Y C 2.716 178.522 175.900 -0.156 0.000 1.136 170 Y CA 0.814 58.819 58.100 -0.158 0.000 1.147 170 Y CB -0.962 37.386 38.460 -0.188 0.000 0.987 170 Y HN 0.223 nan 8.280 nan 0.000 0.509 171 A N 0.006 122.829 122.820 0.004 0.000 1.884 171 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 171 A C 2.346 179.914 177.584 -0.027 0.000 1.197 171 A CA 2.625 54.662 52.037 -0.001 0.000 0.637 171 A CB -1.523 17.468 19.000 -0.015 0.000 0.827 171 A HN 0.377 nan 8.150 nan 0.000 0.450 172 V N 0.046 119.948 119.914 -0.020 0.000 2.214 172 V HA -0.325 3.795 4.120 -0.000 0.000 0.244 172 V C 2.657 178.706 176.094 -0.075 0.000 1.045 172 V CA 2.375 64.666 62.300 -0.015 0.000 0.993 172 V CB -0.901 30.925 31.823 0.004 0.000 0.633 172 V HN 0.554 nan 8.190 nan 0.000 0.449 173 R N 0.331 120.758 120.500 -0.121 0.000 2.112 173 R HA -0.244 4.096 4.340 -0.000 0.000 0.242 173 R C 2.332 178.509 176.300 -0.205 0.000 1.137 173 R CA 2.550 58.559 56.100 -0.152 0.000 0.944 173 R CB -0.548 29.655 30.300 -0.162 0.000 0.857 173 R HN 0.615 nan 8.270 nan 0.000 0.435 174 K N 0.423 120.604 120.400 -0.364 0.000 2.352 174 K HA 0.170 4.490 4.320 -0.000 0.000 0.194 174 K C 1.762 178.254 176.600 -0.180 0.000 1.038 174 K CA 0.347 56.427 56.287 -0.345 0.000 1.023 174 K CB 0.116 32.238 32.500 -0.630 0.000 0.840 174 K HN 0.126 nan 8.250 nan 0.000 0.519 175 L N 0.675 121.826 121.223 -0.119 0.000 2.693 175 L HA 0.194 4.534 4.340 -0.000 0.000 0.235 175 L C 0.330 177.227 176.870 0.045 0.000 1.127 175 L CA -0.366 54.465 54.840 -0.014 0.000 0.914 175 L CB 0.612 42.679 42.059 0.013 0.000 1.193 175 L HN 0.300 nan 8.230 nan 0.000 0.502 176 D N 1.026 121.441 120.400 0.025 0.000 2.414 176 D HA -0.022 4.618 4.640 -0.000 0.000 0.242 176 D C 0.356 176.707 176.300 0.085 0.000 1.129 176 D CA 0.455 54.489 54.000 0.057 0.000 0.885 176 D CB 0.367 41.188 40.800 0.035 0.000 1.198 176 D HN 0.155 nan 8.370 nan 0.000 0.437 177 N N 0.731 119.511 118.700 0.133 0.000 2.754 177 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 177 N C -0.926 174.694 175.510 0.184 0.000 1.093 177 N CA 1.035 54.219 53.050 0.224 0.000 0.699 177 N CB -1.093 37.517 38.487 0.206 0.000 1.016 177 N HN 0.408 nan 8.380 nan 0.000 0.552 178 T N -0.563 114.062 114.554 0.118 0.000 2.943 178 T HA 0.354 4.704 4.350 -0.000 0.000 0.284 178 T C 0.386 175.065 174.700 -0.035 0.000 1.015 178 T CA -0.740 61.395 62.100 0.059 0.000 1.042 178 T CB 1.988 70.966 68.868 0.183 0.000 1.055 178 T HN -0.005 nan 8.240 nan 0.000 0.500 179 K N 1.453 121.777 120.400 -0.128 0.000 2.285 179 K HA 0.316 4.636 4.320 -0.000 0.000 0.286 179 K C -1.106 175.477 176.600 -0.029 0.000 1.072 179 K CA -0.447 55.735 56.287 -0.175 0.000 0.913 179 K CB 0.380 32.715 32.500 -0.276 0.000 1.067 179 K HN 0.486 nan 8.250 nan 0.000 0.479 180 F N 5.572 125.363 119.950 -0.264 0.000 2.385 180 F HA 0.226 4.753 4.527 0.000 0.000 0.360 180 F C 0.016 175.647 175.800 -0.282 0.000 1.122 180 F CA -1.381 56.352 58.000 -0.446 0.000 1.090 180 F CB 0.604 39.280 39.000 -0.540 0.000 1.150 180 F HN 0.349 nan 8.300 nan 0.000 0.472 181 R N 4.229 124.355 120.500 -0.624 0.000 2.204 181 R HA 0.281 4.621 4.340 -0.000 0.000 0.341 181 R C -0.816 174.853 176.300 -1.051 0.000 1.035 181 R CA -0.284 55.386 56.100 -0.716 0.000 0.887 181 R CB 0.059 30.078 30.300 -0.468 0.000 1.114 181 R HN 0.705 nan 8.270 nan 0.000 0.473 182 S N 3.760 118.763 115.700 -1.161 0.000 2.465 182 S HA -0.008 4.462 4.470 -0.000 0.000 0.307 182 S C 0.330 174.676 174.600 -0.423 0.000 1.187 182 S CA -0.550 57.129 58.200 -0.869 0.000 1.141 182 S CB -0.102 62.772 63.200 -0.544 0.000 1.108 182 S HN 0.584 nan 8.310 nan 0.000 0.525 183 H N 2.558 121.477 119.070 -0.252 0.000 4.757 183 H HA 0.058 4.614 4.556 -0.000 0.000 0.167 183 H C 0.194 175.448 175.328 -0.123 0.000 1.205 183 H CA 0.441 56.400 56.048 -0.149 0.000 1.354 183 H CB -0.257 29.451 29.762 -0.091 0.000 1.570 183 H HN 0.770 nan 8.280 nan 0.000 0.884 184 E N -0.603 119.554 120.200 -0.071 0.000 2.539 184 E HA 0.225 4.575 4.350 -0.000 0.000 0.215 184 E C 0.691 177.239 176.600 -0.086 0.000 0.965 184 E CA 0.330 56.696 56.400 -0.057 0.000 1.019 184 E CB 1.297 30.958 29.700 -0.065 0.000 1.059 184 E HN 0.590 nan 8.360 nan 0.000 0.496 185 G N 1.266 109.966 108.800 -0.166 0.000 3.251 185 G HA2 0.091 4.051 3.960 -0.000 0.000 0.680 185 G HA3 0.091 4.051 3.960 -0.000 0.000 0.680 185 G C -0.442 174.341 174.900 -0.195 0.000 1.129 185 G CA 0.047 45.033 45.100 -0.189 0.000 0.994 185 G HN 0.034 nan 8.290 nan 0.000 0.450 186 E N -0.134 119.911 120.200 -0.259 0.000 1.659 186 E HA 0.807 5.157 4.350 -0.000 0.000 0.189 186 E C -0.222 176.228 176.600 -0.251 0.000 1.829 186 E CA 0.626 56.895 56.400 -0.218 0.000 1.111 186 E CB 0.560 30.147 29.700 -0.188 0.000 1.579 186 E HN 1.532 nan 8.360 nan 0.000 0.656 187 T N -1.138 113.292 114.554 -0.207 0.000 2.957 187 T HA 0.911 5.261 4.350 -0.000 0.000 0.336 187 T C -1.151 173.485 174.700 -0.107 0.000 1.462 187 T CA -0.358 61.631 62.100 -0.185 0.000 1.073 187 T CB 1.275 70.064 68.868 -0.132 0.000 1.319 187 T HN 0.982 nan 8.240 nan 0.000 0.485 188 A N 1.022 123.799 122.820 -0.071 0.000 2.594 188 A HA 0.659 4.979 4.320 -0.000 0.000 0.296 188 A C -1.925 175.694 177.584 0.058 0.000 1.061 188 A CA -0.990 51.073 52.037 0.044 0.000 0.689 188 A CB 0.956 20.013 19.000 0.096 0.000 1.280 188 A HN 0.844 nan 8.150 nan 0.000 0.406 189 Y N 2.450 122.778 120.300 0.047 0.000 2.613 189 Y HA 0.352 4.902 4.550 -0.000 0.000 0.354 189 Y C 1.030 176.968 175.900 0.063 0.000 1.063 189 Y CA 0.419 58.552 58.100 0.054 0.000 1.384 189 Y CB 0.126 38.608 38.460 0.037 0.000 1.199 189 Y HN 0.613 nan 8.280 nan 0.000 0.517 190 I N 1.533 122.214 120.570 0.186 0.000 2.662 190 I HA 0.522 4.692 4.170 -0.000 0.000 0.291 190 I C -0.222 175.974 176.117 0.130 0.000 1.046 190 I CA -0.863 60.517 61.300 0.134 0.000 1.361 190 I CB 0.906 38.942 38.000 0.060 0.000 1.429 190 I HN 0.268 nan 8.210 nan 0.000 0.558 191 R N 4.556 125.114 120.500 0.097 0.000 2.360 191 R HA 0.578 4.918 4.340 -0.000 0.000 0.318 191 R C -1.317 175.025 176.300 0.070 0.000 0.950 191 R CA -0.796 55.354 56.100 0.083 0.000 0.837 191 R CB 1.884 32.226 30.300 0.070 0.000 1.165 191 R HN 0.606 nan 8.270 nan 0.000 0.458 192 V N 3.684 123.639 119.914 0.069 0.000 2.459 192 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 192 V C 0.051 176.183 176.094 0.063 0.000 1.029 192 V CA -0.718 61.625 62.300 0.072 0.000 0.874 192 V CB 1.794 33.665 31.823 0.080 0.000 0.985 192 V HN 0.719 nan 8.190 nan 0.000 0.438 193 K N 2.918 123.360 120.400 0.069 0.000 2.575 193 K HA 0.685 5.005 4.320 -0.000 0.000 0.279 193 K C -1.392 175.251 176.600 0.071 0.000 0.969 193 K CA -0.774 55.549 56.287 0.059 0.000 0.868 193 K CB 2.374 34.902 32.500 0.047 0.000 1.457 193 K HN 0.420 nan 8.250 nan 0.000 0.426 194 V N 2.703 122.654 119.914 0.061 0.000 2.763 194 V HA -0.049 4.071 4.120 -0.000 0.000 0.306 194 V C 0.830 176.961 176.094 0.063 0.000 1.059 194 V CA 0.592 62.931 62.300 0.066 0.000 1.138 194 V CB 0.930 32.783 31.823 0.051 0.000 0.940 194 V HN 1.006 nan 8.190 nan 0.000 0.489 195 D N 3.850 124.292 120.400 0.071 0.000 2.156 195 D HA 0.010 4.650 4.640 -0.000 0.000 0.190 195 D C 0.985 177.314 176.300 0.048 0.000 0.998 195 D CA 2.040 56.078 54.000 0.064 0.000 0.842 195 D CB -0.649 40.191 40.800 0.065 0.000 0.974 195 D HN 1.403 nan 8.370 nan 0.000 0.447 202 Y N -1.416 118.879 120.300 -0.007 0.000 2.424 202 Y HA 0.619 5.169 4.550 -0.000 0.000 0.323 202 Y C 0.085 175.981 175.900 -0.007 0.000 1.174 202 Y CA -0.649 57.447 58.100 -0.007 0.000 1.060 202 Y CB 0.247 38.703 38.460 -0.007 0.000 1.314 202 Y HN 0.549 nan 8.280 nan 0.000 0.439 203 G N 3.583 112.461 108.800 0.130 0.000 2.432 203 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 203 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 203 G C 0.413 175.319 174.900 0.010 0.000 0.217 203 G CA 0.719 45.867 45.100 0.080 0.000 1.074 203 G HN 1.244 nan 8.290 nan 0.000 0.486 204 R N 0.806 121.290 120.500 -0.026 0.000 2.307 204 R HA 0.318 4.658 4.340 -0.000 0.000 0.200 204 R C 1.697 177.980 176.300 -0.030 0.000 0.893 204 R CA 0.694 56.760 56.100 -0.058 0.000 1.042 204 R CB -0.061 30.194 30.300 -0.076 0.000 1.059 204 R HN 0.625 nan 8.270 nan 0.000 0.530 205 S N 0.522 116.216 115.700 -0.011 0.000 2.596 205 S HA 0.160 4.630 4.470 -0.000 0.000 0.262 205 S C 0.118 174.720 174.600 0.003 0.000 1.218 205 S CA -0.907 57.290 58.200 -0.005 0.000 0.998 205 S CB 0.483 63.683 63.200 -0.000 0.000 1.060 205 S HN 0.302 nan 8.310 nan 0.000 0.552 206 R N 0.639 121.143 120.500 0.006 0.000 2.441 206 R HA 0.332 4.671 4.340 -0.000 0.000 0.284 206 R C -0.205 176.105 176.300 0.015 0.000 1.070 206 R CA -0.249 55.858 56.100 0.011 0.000 1.047 206 R CB 0.572 30.877 30.300 0.009 0.000 1.016 206 R HN 0.862 nan 8.270 nan 0.000 0.477 207 S N 2.139 117.851 115.700 0.020 0.000 2.646 207 S HA 0.319 4.789 4.470 -0.000 0.000 0.276 207 S C 1.108 175.718 174.600 0.017 0.000 1.222 207 S CA -0.535 57.678 58.200 0.022 0.000 1.014 207 S CB 1.729 64.946 63.200 0.028 0.000 0.991 207 S HN 0.789 nan 8.310 nan 0.000 0.533 208 R N 0.290 120.799 120.500 0.016 0.000 2.313 208 R HA 0.371 4.711 4.340 -0.000 0.000 0.199 208 R C 0.800 177.108 176.300 0.013 0.000 0.958 208 R CA 0.424 56.532 56.100 0.013 0.000 1.047 208 R CB -1.074 29.232 30.300 0.011 0.000 0.955 208 R HN 0.616 nan 8.270 nan 0.000 0.481 209 S N 0.197 115.907 115.700 0.016 0.000 2.525 209 S HA 0.572 5.042 4.470 -0.000 0.000 0.290 209 S C -0.188 174.423 174.600 0.018 0.000 1.152 209 S CA -0.707 57.503 58.200 0.015 0.000 1.072 209 S CB 1.395 64.604 63.200 0.015 0.000 1.027 209 S HN 0.615 nan 8.310 nan 0.000 0.500 210 R N 0.000 120.510 120.500 0.017 0.000 2.786 210 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 210 R CA 0.000 56.111 56.100 0.019 0.000 0.921 210 R CB 0.000 30.311 30.300 0.018 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535