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 1uw3_1_A DATA FIRST_RESID 125 DATA SEQUENCE LGGYMLGSAM SRPLIHFGND YEDCYYRENM HRYPNQVYYR PVDQYSNQNN DATA SEQUENCE FVHDcVNITV KQHTVTTTTK GENFTETDIK IMERVVEQMc ITQYQRESQA DATA SEQUENCE YYQRGA 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 125 L HA 0.000 nan 4.340 nan 0.000 0.249 125 L C 0.000 176.919 176.870 0.081 0.000 1.165 125 L CA 0.000 54.849 54.840 0.015 0.000 0.813 125 L CB 0.000 41.931 42.059 -0.214 0.000 0.961 126 G N -0.044 108.855 108.800 0.165 0.000 4.130 126 G HA2 0.150 4.112 3.960 0.003 0.000 0.162 126 G HA3 0.150 4.112 3.960 0.003 0.000 0.162 126 G C 0.746 175.676 174.900 0.050 0.000 1.099 126 G CA 0.367 45.515 45.100 0.079 0.000 0.889 126 G HN 0.626 nan 8.290 nan 0.000 0.547 127 G N 0.275 109.099 108.800 0.039 0.000 3.518 127 G HA2 0.454 4.416 3.960 0.003 0.000 0.273 127 G HA3 0.454 4.416 3.960 0.003 0.000 0.273 127 G C -0.541 174.192 174.900 -0.279 0.000 1.199 127 G CA -0.182 44.852 45.100 -0.111 0.000 0.899 127 G HN 0.254 nan 8.290 nan 0.000 0.533 128 Y N 0.155 120.440 120.300 -0.025 0.000 2.364 128 Y HA 0.502 5.054 4.550 0.003 0.000 0.340 128 Y C 0.631 176.494 175.900 -0.061 0.000 0.975 128 Y CA -0.938 57.143 58.100 -0.032 0.000 1.089 128 Y CB 1.732 40.191 38.460 -0.002 0.000 1.192 128 Y HN -0.074 nan 8.280 nan 0.000 0.454 129 M N 3.868 123.408 119.600 -0.100 0.000 2.288 129 M HA 0.262 4.744 4.480 0.003 0.000 0.334 129 M C -1.110 175.087 176.300 -0.171 0.000 1.150 129 M CA -0.865 54.276 55.300 -0.263 0.000 1.118 129 M CB 1.140 33.347 32.600 -0.656 0.000 1.501 129 M HN 0.407 nan 8.290 nan 0.000 0.462 130 L N 2.129 123.295 121.223 -0.095 0.000 2.318 130 L HA 0.560 4.901 4.340 0.003 0.000 0.277 130 L C 0.037 176.880 176.870 -0.045 0.000 1.008 130 L CA -0.090 54.671 54.840 -0.132 0.000 0.846 130 L CB 0.694 42.710 42.059 -0.073 0.000 1.220 130 L HN 0.725 nan 8.230 nan 0.000 0.423 131 G N 2.806 111.671 108.800 0.109 0.000 2.667 131 G HA2 0.321 4.283 3.960 0.003 0.000 0.250 131 G HA3 0.321 4.283 3.960 0.003 0.000 0.250 131 G C -0.221 174.728 174.900 0.082 0.000 1.212 131 G CA -0.431 44.828 45.100 0.265 0.000 0.874 131 G HN 0.683 nan 8.290 nan 0.000 0.561 132 S N -0.581 115.168 115.700 0.082 0.000 2.584 132 S HA 0.425 4.897 4.470 0.003 0.000 0.270 132 S C 0.897 175.509 174.600 0.019 0.000 1.346 132 S CA 0.016 58.239 58.200 0.039 0.000 1.018 132 S CB 0.991 64.215 63.200 0.040 0.000 0.899 132 S HN 1.024 nan 8.310 nan 0.000 0.542 133 A N 3.612 126.438 122.820 0.010 0.000 2.520 133 A HA 0.447 4.769 4.320 0.003 0.000 0.245 133 A C 0.066 177.660 177.584 0.017 0.000 1.072 133 A CA 0.156 52.199 52.037 0.010 0.000 0.761 133 A CB -0.211 18.795 19.000 0.010 0.000 1.004 133 A HN 0.655 nan 8.150 nan 0.000 0.499 134 M N 1.417 121.029 119.600 0.021 0.000 2.619 134 M HA 0.326 4.808 4.480 0.003 0.000 0.297 134 M C 0.193 176.511 176.300 0.029 0.000 1.229 134 M CA -0.580 54.733 55.300 0.023 0.000 0.860 134 M CB 1.454 34.067 32.600 0.021 0.000 1.741 134 M HN 0.612 nan 8.290 nan 0.000 0.462 135 S N 1.645 117.362 115.700 0.027 0.000 2.546 135 S HA 0.145 4.617 4.470 0.003 0.000 0.290 135 S C -0.012 174.613 174.600 0.041 0.000 1.262 135 S CA -0.200 58.020 58.200 0.033 0.000 1.083 135 S CB -0.078 63.138 63.200 0.027 0.000 0.859 135 S HN 0.573 nan 8.310 nan 0.000 0.495 136 R N 5.396 125.931 120.500 0.058 0.000 2.390 136 R HA 0.540 4.882 4.340 0.003 0.000 0.291 136 R C -2.333 174.012 176.300 0.076 0.000 1.070 136 R CA -1.452 54.693 56.100 0.076 0.000 1.014 136 R CB -0.487 29.882 30.300 0.114 0.000 1.007 136 R HN 0.328 nan 8.270 nan 0.000 0.466 137 P HA 0.002 nan 4.420 nan 0.000 0.271 137 P C -0.832 176.540 177.300 0.120 0.000 1.218 137 P CA -0.642 62.496 63.100 0.064 0.000 0.780 137 P CB 0.644 32.361 31.700 0.029 0.000 0.901 138 L N 4.150 125.450 121.223 0.129 0.000 2.401 138 L HA 0.124 4.466 4.340 0.003 0.000 0.283 138 L C 0.163 177.142 176.870 0.182 0.000 1.151 138 L CA -0.340 54.631 54.840 0.219 0.000 0.942 138 L CB -1.098 41.061 42.059 0.166 0.000 1.283 138 L HN 0.166 nan 8.230 nan 0.000 0.442 139 I N 3.826 124.468 120.570 0.120 0.000 2.932 139 I HA -0.112 4.060 4.170 0.003 0.000 0.295 139 I C 0.838 176.858 176.117 -0.162 0.000 1.227 139 I CA 0.427 61.626 61.300 -0.168 0.000 1.429 139 I CB -0.240 37.460 38.000 -0.500 0.000 1.339 139 I HN 0.614 nan 8.210 nan 0.000 0.589 140 H N 6.442 125.314 119.070 -0.331 0.000 2.604 140 H HA 0.294 4.852 4.556 0.003 0.000 0.306 140 H C -1.402 173.655 175.328 -0.452 0.000 1.075 140 H CA -0.411 55.495 56.048 -0.237 0.000 1.357 140 H CB 0.526 30.203 29.762 -0.141 0.000 1.426 140 H HN 0.279 nan 8.280 nan 0.000 0.470 141 F N 3.056 122.691 119.950 -0.524 0.000 2.426 141 F HA 0.235 4.763 4.527 0.002 0.000 0.348 141 F C 1.463 176.879 175.800 -0.641 0.000 1.124 141 F CA -0.333 57.381 58.000 -0.477 0.000 1.008 141 F CB 2.031 40.881 39.000 -0.249 0.000 1.139 141 F HN 0.727 nan 8.300 nan 0.000 0.452 142 G N 2.075 110.657 108.800 -0.363 0.000 2.422 142 G HA2 -0.246 3.716 3.960 0.003 0.000 0.218 142 G HA3 -0.246 3.716 3.960 0.003 0.000 0.218 142 G C 0.733 175.623 174.900 -0.017 0.000 1.146 142 G CA 0.098 45.109 45.100 -0.148 0.000 0.769 142 G HN 0.554 nan 8.290 nan 0.000 0.547 143 N N 1.194 119.909 118.700 0.025 0.000 2.427 143 N HA -0.009 4.733 4.740 0.003 0.000 0.269 143 N C 0.234 175.788 175.510 0.074 0.000 1.235 143 N CA -0.112 52.973 53.050 0.059 0.000 0.934 143 N CB 0.697 39.224 38.487 0.066 0.000 1.121 143 N HN 0.035 nan 8.380 nan 0.000 0.480 144 D N 2.636 123.085 120.400 0.083 0.000 2.149 144 D HA -0.228 4.414 4.640 0.003 0.000 0.198 144 D C 1.291 177.653 176.300 0.102 0.000 0.990 144 D CA 1.276 55.329 54.000 0.089 0.000 0.839 144 D CB -0.249 40.605 40.800 0.089 0.000 0.948 144 D HN 0.697 nan 8.370 nan 0.000 0.460 145 Y N 1.637 121.941 120.300 0.007 0.000 2.181 145 Y HA -0.168 4.384 4.550 0.004 0.000 0.288 145 Y C 2.135 178.030 175.900 -0.008 0.000 1.146 145 Y CA 1.639 59.741 58.100 0.004 0.000 1.164 145 Y CB -0.060 38.386 38.460 -0.025 0.000 0.982 145 Y HN -0.043 nan 8.280 nan 0.000 0.515 146 E N -0.227 119.963 120.200 -0.018 0.000 2.058 146 E HA -0.272 4.080 4.350 0.003 0.000 0.194 146 E C 1.833 178.255 176.600 -0.296 0.000 0.997 146 E CA 1.479 57.736 56.400 -0.239 0.000 0.801 146 E CB -0.281 29.273 29.700 -0.244 0.000 0.746 146 E HN 0.571 nan 8.360 nan 0.000 0.450 147 D N 0.062 120.420 120.400 -0.071 0.000 2.103 147 D HA -0.218 4.424 4.640 0.003 0.000 0.190 147 D C 2.070 178.408 176.300 0.063 0.000 0.997 147 D CA 1.517 55.579 54.000 0.103 0.000 0.833 147 D CB -0.349 40.532 40.800 0.135 0.000 0.961 147 D HN 0.179 nan 8.370 nan 0.000 0.447 148 C N -0.646 118.639 119.300 -0.025 0.000 2.413 148 C HA -0.189 4.273 4.460 0.003 0.000 0.277 148 C C 2.552 177.483 174.990 -0.100 0.000 1.228 148 C CA 1.145 60.123 59.018 -0.068 0.000 1.731 148 C CB -1.714 25.970 27.740 -0.092 0.000 2.042 148 C HN 0.522 nan 8.230 nan 0.000 0.468 149 Y N -0.483 119.611 120.300 -0.344 0.000 2.224 149 Y HA -0.193 4.359 4.550 0.003 0.000 0.289 149 Y C 2.326 178.179 175.900 -0.077 0.000 1.146 149 Y CA 2.394 60.320 58.100 -0.289 0.000 1.182 149 Y CB -0.813 37.372 38.460 -0.458 0.000 0.983 149 Y HN 0.589 nan 8.280 nan 0.000 0.524 150 Y N 0.913 121.169 120.300 -0.073 0.000 2.145 150 Y HA -0.220 4.332 4.550 0.003 0.000 0.286 150 Y C 2.345 178.250 175.900 0.010 0.000 1.145 150 Y CA 1.842 59.913 58.100 -0.048 0.000 1.148 150 Y CB -0.630 37.701 38.460 -0.215 0.000 0.981 150 Y HN 0.006 nan 8.280 nan 0.000 0.507 151 R N -0.145 120.208 120.500 -0.244 0.000 2.066 151 R HA -0.172 4.170 4.340 0.003 0.000 0.232 151 R C 2.233 178.355 176.300 -0.296 0.000 1.131 151 R CA 1.539 57.416 56.100 -0.371 0.000 0.955 151 R CB -0.382 29.805 30.300 -0.189 0.000 0.851 151 R HN 0.347 nan 8.270 nan 0.000 0.432 152 E N 0.856 120.917 120.200 -0.232 0.000 2.118 152 E HA -0.153 4.199 4.350 0.003 0.000 0.195 152 E C 0.665 177.097 176.600 -0.280 0.000 0.992 152 E CA 1.337 57.592 56.400 -0.241 0.000 0.804 152 E CB 0.107 29.658 29.700 -0.248 0.000 0.741 152 E HN 0.219 nan 8.360 nan 0.000 0.458 153 N N -0.411 118.119 118.700 -0.283 0.000 2.291 153 N HA 0.080 4.822 4.740 0.003 0.000 0.244 153 N C 0.745 176.122 175.510 -0.222 0.000 1.216 153 N CA -0.047 52.839 53.050 -0.274 0.000 0.879 153 N CB 0.203 38.476 38.487 -0.357 0.000 1.167 153 N HN 0.244 nan 8.380 nan 0.000 0.515 154 M N 0.436 119.913 119.600 -0.206 0.000 2.195 154 M HA -0.195 4.287 4.480 0.003 0.000 0.260 154 M C 1.181 177.494 176.300 0.023 0.000 1.066 154 M CA 1.693 56.954 55.300 -0.065 0.000 1.089 154 M CB -0.029 32.360 32.600 -0.352 0.000 1.377 154 M HN 0.174 nan 8.290 nan 0.000 0.411 155 H N -0.431 118.592 119.070 -0.078 0.000 2.547 155 H HA 0.047 4.605 4.556 0.003 0.000 0.272 155 H C 1.737 177.017 175.328 -0.079 0.000 0.989 155 H CA 0.851 56.870 56.048 -0.047 0.000 1.214 155 H CB -0.275 29.462 29.762 -0.041 0.000 1.389 155 H HN 0.472 nan 8.280 nan 0.000 0.577 156 R N 0.002 120.409 120.500 -0.156 0.000 2.235 156 R HA -0.035 4.307 4.340 0.003 0.000 0.213 156 R C -0.110 176.115 176.300 -0.125 0.000 1.059 156 R CA 0.467 56.450 56.100 -0.194 0.000 0.997 156 R CB 0.046 30.125 30.300 -0.368 0.000 0.884 156 R HN 0.181 nan 8.270 nan 0.000 0.462 157 Y N 0.944 121.351 120.300 0.178 0.000 2.335 157 Y HA 0.288 4.839 4.550 0.002 0.000 0.323 157 Y C -1.858 173.966 175.900 -0.127 0.000 1.224 157 Y CA -3.806 54.284 58.100 -0.017 0.000 1.241 157 Y CB -0.221 38.260 38.460 0.035 0.000 1.235 157 Y HN -0.151 nan 8.280 nan 0.000 0.492 158 P HA 0.087 nan 4.420 nan 0.000 0.269 158 P C -0.428 176.864 177.300 -0.013 0.000 1.217 158 P CA 0.188 63.146 63.100 -0.236 0.000 0.783 158 P CB 0.787 32.320 31.700 -0.279 0.000 0.898 159 N N -1.012 117.698 118.700 0.017 0.000 2.348 159 N HA 0.015 4.757 4.740 0.003 0.000 0.183 159 N C -0.042 175.471 175.510 0.005 0.000 1.094 159 N CA 0.014 53.082 53.050 0.031 0.000 0.885 159 N CB 0.306 38.816 38.487 0.038 0.000 1.065 159 N HN 0.532 nan 8.380 nan 0.000 0.472 160 Q N 0.437 120.221 119.800 -0.026 0.000 2.423 160 Q HA 0.587 4.929 4.340 0.003 0.000 0.278 160 Q C -0.969 174.956 176.000 -0.125 0.000 1.097 160 Q CA -1.121 54.638 55.803 -0.073 0.000 0.809 160 Q CB 2.408 31.075 28.738 -0.118 0.000 1.391 160 Q HN -0.086 nan 8.270 nan 0.000 0.428 161 V N -1.311 118.540 119.914 -0.106 0.000 2.881 161 V HA 0.628 4.750 4.120 0.003 0.000 0.316 161 V C -1.265 174.733 176.094 -0.160 0.000 1.070 161 V CA -0.737 61.524 62.300 -0.065 0.000 0.976 161 V CB 0.977 32.841 31.823 0.068 0.000 1.038 161 V HN 0.775 nan 8.190 nan 0.000 0.446 162 Y N 3.067 123.449 120.300 0.137 0.000 2.420 162 Y HA 0.829 5.381 4.550 0.004 0.000 0.334 162 Y C -0.161 175.888 175.900 0.249 0.000 1.094 162 Y CA -0.302 57.873 58.100 0.124 0.000 1.126 162 Y CB 1.853 40.298 38.460 -0.024 0.000 1.217 162 Y HN 0.914 nan 8.280 nan 0.000 0.462 163 Y N -1.639 118.895 120.300 0.389 0.000 2.662 163 Y HA 0.639 5.191 4.550 0.003 0.000 0.334 163 Y C -1.408 174.646 175.900 0.256 0.000 1.185 163 Y CA -2.037 56.202 58.100 0.231 0.000 1.074 163 Y CB 0.990 39.380 38.460 -0.116 0.000 1.330 163 Y HN 0.483 nan 8.280 nan 0.000 0.458 164 R N 2.623 123.247 120.500 0.206 0.000 2.459 164 R HA 0.459 4.801 4.340 0.003 0.000 0.281 164 R C -2.548 174.013 176.300 0.434 0.000 1.050 164 R CA -1.883 54.240 56.100 0.038 0.000 1.055 164 R CB 0.765 31.011 30.300 -0.090 0.000 1.045 164 R HN 0.453 nan 8.270 nan 0.000 0.495 165 P HA -0.138 nan 4.420 nan 0.000 0.265 165 P C 0.836 178.324 177.300 0.313 0.000 1.187 165 P CA 0.316 63.569 63.100 0.255 0.000 0.766 165 P CB 0.683 32.410 31.700 0.045 0.000 0.820 166 V N 3.166 123.230 119.914 0.250 0.000 2.392 166 V HA -0.265 3.857 4.120 0.003 0.000 0.249 166 V C 1.694 177.728 176.094 -0.100 0.000 1.059 166 V CA 2.598 64.999 62.300 0.167 0.000 1.051 166 V CB -1.105 30.596 31.823 -0.203 0.000 0.658 166 V HN 0.588 nan 8.190 nan 0.000 0.455 167 D N -0.491 119.594 120.400 -0.526 0.000 2.315 167 D HA -0.275 4.367 4.640 0.003 0.000 0.211 167 D C 1.721 177.896 176.300 -0.207 0.000 0.977 167 D CA 1.241 54.918 54.000 -0.538 0.000 0.894 167 D CB -0.504 40.033 40.800 -0.438 0.000 0.910 167 D HN 0.665 nan 8.370 nan 0.000 0.490 168 Q N -0.611 119.060 119.800 -0.214 0.000 2.403 168 Q HA 0.046 4.388 4.340 0.003 0.000 0.203 168 Q C -0.357 175.314 176.000 -0.549 0.000 0.932 168 Q CA 0.264 55.830 55.803 -0.395 0.000 0.945 168 Q CB 0.087 28.497 28.738 -0.547 0.000 1.045 168 Q HN 0.418 nan 8.270 nan 0.000 0.511 169 Y N -0.169 120.175 120.300 0.073 0.000 2.346 169 Y HA 0.114 4.666 4.550 0.004 0.000 0.332 169 Y C 1.182 177.158 175.900 0.126 0.000 0.985 169 Y CA -0.802 57.374 58.100 0.127 0.000 1.112 169 Y CB 1.690 40.297 38.460 0.246 0.000 1.170 169 Y HN -0.011 nan 8.280 nan 0.000 0.447 170 S N 1.897 117.738 115.700 0.236 0.000 2.353 170 S HA -0.146 4.326 4.470 0.003 0.000 0.222 170 S C 0.457 175.186 174.600 0.215 0.000 1.035 170 S CA 1.444 59.759 58.200 0.191 0.000 1.025 170 S CB -0.526 62.749 63.200 0.125 0.000 0.902 170 S HN 0.843 nan 8.310 nan 0.000 0.440 171 N N -0.254 118.544 118.700 0.164 0.000 2.966 171 N HA 0.258 5.000 4.740 0.003 0.000 0.314 171 N C 0.667 176.035 175.510 -0.237 0.000 1.397 171 N CA -0.777 52.307 53.050 0.057 0.000 0.776 171 N CB 0.980 39.475 38.487 0.015 0.000 1.576 171 N HN 0.167 nan 8.380 nan 0.000 0.592 172 Q N 0.134 119.581 119.800 -0.587 0.000 2.050 172 Q HA -0.126 4.216 4.340 0.003 0.000 0.202 172 Q C 1.004 176.724 176.000 -0.467 0.000 0.980 172 Q CA 1.762 56.867 55.803 -1.164 0.000 0.840 172 Q CB -0.125 28.162 28.738 -0.753 0.000 0.898 172 Q HN 0.533 nan 8.270 nan 0.000 0.424 173 N N 0.656 119.226 118.700 -0.217 0.000 2.244 173 N HA -0.101 4.641 4.740 0.003 0.000 0.183 173 N C 1.297 176.790 175.510 -0.028 0.000 1.016 173 N CA 1.010 54.008 53.050 -0.086 0.000 0.866 173 N CB -0.361 38.099 38.487 -0.044 0.000 0.980 173 N HN 0.311 nan 8.380 nan 0.000 0.430 174 N N 0.439 119.131 118.700 -0.013 0.000 2.223 174 N HA -0.107 4.635 4.740 0.003 0.000 0.185 174 N C 1.405 176.885 175.510 -0.049 0.000 1.016 174 N CA 0.459 53.550 53.050 0.069 0.000 0.863 174 N CB -0.361 38.270 38.487 0.239 0.000 0.983 174 N HN 0.291 nan 8.380 nan 0.000 0.429 175 F N 0.422 120.092 119.950 -0.466 0.000 2.179 175 F HA 0.030 4.558 4.527 0.003 0.000 0.292 175 F C 1.995 177.558 175.800 -0.395 0.000 1.089 175 F CA 0.571 58.038 58.000 -0.889 0.000 1.295 175 F CB -0.210 38.359 39.000 -0.718 0.000 1.041 175 F HN -0.222 nan 8.300 nan 0.000 0.487 176 V N 0.205 120.098 119.914 -0.035 0.000 2.307 176 V HA -0.321 3.801 4.120 0.003 0.000 0.245 176 V C 2.313 178.378 176.094 -0.049 0.000 1.045 176 V CA 2.455 64.747 62.300 -0.012 0.000 1.024 176 V CB -1.015 30.824 31.823 0.026 0.000 0.651 176 V HN 0.531 nan 8.190 nan 0.000 0.449 177 H N -0.029 118.984 119.070 -0.094 0.000 2.352 177 H HA -0.232 4.326 4.556 0.003 0.000 0.299 177 H C 2.151 177.445 175.328 -0.057 0.000 1.097 177 H CA 2.280 58.295 56.048 -0.056 0.000 1.311 177 H CB -0.037 29.710 29.762 -0.024 0.000 1.377 177 H HN 0.493 nan 8.280 nan 0.000 0.504 178 D N -0.725 119.725 120.400 0.085 0.000 2.123 178 D HA -0.165 4.477 4.640 0.003 0.000 0.200 178 D C 2.468 178.753 176.300 -0.026 0.000 0.976 178 D CA 1.216 55.266 54.000 0.083 0.000 0.831 178 D CB -0.819 40.059 40.800 0.131 0.000 0.974 178 D HN 0.472 nan 8.370 nan 0.000 0.469 179 c N -0.526 117.963 118.600 -0.184 0.000 2.446 179 c HA -0.022 4.550 4.570 0.003 0.000 0.277 179 c C 2.739 176.790 174.090 -0.065 0.000 1.275 179 c CA 0.851 57.096 56.329 -0.141 0.000 1.727 179 c CB -1.091 41.210 42.510 -0.348 0.000 2.010 179 c HN 0.219 nan 8.230 nan 0.000 0.486 180 V N 2.280 122.137 119.914 -0.095 0.000 2.261 180 V HA -0.190 3.932 4.120 0.003 0.000 0.246 180 V C 2.436 178.474 176.094 -0.094 0.000 1.047 180 V CA 2.566 64.811 62.300 -0.091 0.000 1.015 180 V CB -0.935 30.815 31.823 -0.121 0.000 0.642 180 V HN 0.551 nan 8.190 nan 0.000 0.446 181 N N -0.131 118.492 118.700 -0.128 0.000 2.120 181 N HA -0.122 4.620 4.740 0.003 0.000 0.188 181 N C 1.644 177.104 175.510 -0.084 0.000 1.024 181 N CA 1.422 54.406 53.050 -0.110 0.000 0.852 181 N CB -0.492 37.926 38.487 -0.115 0.000 1.003 181 N HN 0.462 nan 8.380 nan 0.000 0.424 182 I N 0.997 121.504 120.570 -0.104 0.000 2.252 182 I HA -0.162 4.010 4.170 0.003 0.000 0.245 182 I C 1.675 177.725 176.117 -0.111 0.000 1.102 182 I CA 1.548 62.719 61.300 -0.214 0.000 1.385 182 I CB -0.936 36.772 38.000 -0.487 0.000 1.064 182 I HN 0.038 nan 8.210 nan 0.000 0.414 183 T N -0.117 114.443 114.554 0.010 0.000 2.777 183 T HA -0.096 4.256 4.350 0.003 0.000 0.266 183 T C 2.049 176.811 174.700 0.103 0.000 1.040 183 T CA 1.681 63.860 62.100 0.130 0.000 1.141 183 T CB -0.393 68.547 68.868 0.120 0.000 0.868 183 T HN 0.199 nan 8.240 nan 0.000 0.444 184 V N 1.566 121.504 119.914 0.040 0.000 2.548 184 V HA -0.097 4.025 4.120 0.003 0.000 0.249 184 V C 2.542 178.689 176.094 0.089 0.000 1.055 184 V CA 1.298 63.635 62.300 0.062 0.000 1.065 184 V CB -0.465 31.360 31.823 0.004 0.000 0.681 184 V HN 0.420 nan 8.190 nan 0.000 0.462 185 K N 0.012 120.426 120.400 0.023 0.000 1.985 185 K HA -0.280 4.042 4.320 0.003 0.000 0.210 185 K C 2.301 178.909 176.600 0.014 0.000 1.047 185 K CA 2.095 58.383 56.287 0.003 0.000 0.932 185 K CB -0.188 32.276 32.500 -0.060 0.000 0.716 185 K HN 0.324 nan 8.250 nan 0.000 0.439 186 Q N 0.346 120.125 119.800 -0.034 0.000 2.077 186 Q HA -0.231 4.111 4.340 0.003 0.000 0.206 186 Q C 1.992 178.052 176.000 0.100 0.000 0.989 186 Q CA 2.299 58.073 55.803 -0.048 0.000 0.853 186 Q CB -0.521 28.086 28.738 -0.218 0.000 0.907 186 Q HN 0.531 nan 8.270 nan 0.000 0.418 187 H N -1.411 117.720 119.070 0.101 0.000 2.389 187 H HA -0.005 4.553 4.556 0.003 0.000 0.299 187 H C 1.661 177.151 175.328 0.271 0.000 1.081 187 H CA 2.017 58.175 56.048 0.184 0.000 1.345 187 H CB -0.020 29.856 29.762 0.190 0.000 1.393 187 H HN 0.276 nan 8.280 nan 0.000 0.520 188 T N -0.547 114.191 114.554 0.307 0.000 2.746 188 T HA -0.126 4.226 4.350 0.003 0.000 0.267 188 T C 2.205 176.956 174.700 0.084 0.000 1.039 188 T CA 1.278 63.557 62.100 0.299 0.000 1.142 188 T CB -0.432 68.590 68.868 0.256 0.000 0.866 188 T HN 0.112 nan 8.240 nan 0.000 0.444 189 V N 1.466 121.407 119.914 0.046 0.000 2.307 189 V HA -0.191 3.931 4.120 0.003 0.000 0.245 189 V C 2.806 178.877 176.094 -0.038 0.000 1.045 189 V CA 2.011 64.307 62.300 -0.006 0.000 1.024 189 V CB -1.110 30.702 31.823 -0.018 0.000 0.651 189 V HN 0.514 nan 8.190 nan 0.000 0.449 190 T N -0.262 114.268 114.554 -0.041 0.000 2.635 190 T HA -0.251 4.101 4.350 0.003 0.000 0.267 190 T C 1.928 176.558 174.700 -0.118 0.000 1.040 190 T CA 2.360 64.420 62.100 -0.067 0.000 1.156 190 T CB -0.451 68.385 68.868 -0.054 0.000 0.863 190 T HN 0.578 nan 8.240 nan 0.000 0.430 191 T N 0.965 115.410 114.554 -0.181 0.000 2.674 191 T HA -0.131 4.221 4.350 0.003 0.000 0.265 191 T C 2.259 176.822 174.700 -0.229 0.000 1.039 191 T CA 1.791 63.721 62.100 -0.282 0.000 1.150 191 T CB -0.743 67.806 68.868 -0.533 0.000 0.864 191 T HN 0.417 nan 8.240 nan 0.000 0.427 192 T N 1.600 116.052 114.554 -0.170 0.000 2.788 192 T HA -0.129 4.223 4.350 0.003 0.000 0.268 192 T C 2.235 176.879 174.700 -0.092 0.000 1.044 192 T CA 2.019 64.043 62.100 -0.126 0.000 1.139 192 T CB -0.710 68.113 68.868 -0.074 0.000 0.867 192 T HN 0.669 nan 8.240 nan 0.000 0.454 193 T N -1.066 113.442 114.554 -0.076 0.000 3.035 193 T HA 0.090 4.442 4.350 0.003 0.000 0.268 193 T C 1.765 176.427 174.700 -0.062 0.000 1.109 193 T CA 0.797 62.862 62.100 -0.059 0.000 1.119 193 T CB -0.303 68.538 68.868 -0.045 0.000 0.900 193 T HN 0.374 nan 8.240 nan 0.000 0.503 194 K N 0.681 121.033 120.400 -0.081 0.000 2.486 194 K HA 0.296 4.618 4.320 0.003 0.000 0.194 194 K C 1.508 178.060 176.600 -0.079 0.000 1.033 194 K CA 0.425 56.666 56.287 -0.077 0.000 1.004 194 K CB -0.166 32.277 32.500 -0.094 0.000 0.798 194 K HN 0.545 nan 8.250 nan 0.000 0.495 195 G N 1.466 110.214 108.800 -0.085 0.000 2.141 195 G HA2 -0.244 3.718 3.960 0.003 0.000 0.242 195 G HA3 -0.244 3.718 3.960 0.003 0.000 0.242 195 G C -0.357 174.484 174.900 -0.099 0.000 0.982 195 G CA -0.011 45.042 45.100 -0.078 0.000 0.662 195 G HN 0.366 nan 8.290 nan 0.000 0.527 196 E N -0.257 119.856 120.200 -0.145 0.000 2.281 196 E HA 0.613 4.965 4.350 0.003 0.000 0.257 196 E C -0.083 176.367 176.600 -0.249 0.000 0.971 196 E CA -0.700 55.588 56.400 -0.186 0.000 0.839 196 E CB 0.972 30.532 29.700 -0.232 0.000 1.238 196 E HN 0.488 nan 8.360 nan 0.000 0.412 197 N N -0.328 118.212 118.700 -0.268 0.000 2.357 197 N HA 0.480 5.222 4.740 0.003 0.000 0.284 197 N C -1.496 173.819 175.510 -0.324 0.000 1.236 197 N CA -0.742 52.145 53.050 -0.271 0.000 0.774 197 N CB 1.052 39.483 38.487 -0.093 0.000 1.534 197 N HN 0.239 nan 8.380 nan 0.000 0.478 198 F N -0.086 119.900 119.950 0.060 0.000 2.450 198 F HA 0.497 5.025 4.527 0.003 0.000 0.332 198 F C 1.103 176.962 175.800 0.098 0.000 1.093 198 F CA -0.925 57.139 58.000 0.107 0.000 1.003 198 F CB 1.960 41.042 39.000 0.136 0.000 1.151 198 F HN 0.503 nan 8.300 nan 0.000 0.474 199 T N -1.753 113.002 114.554 0.335 0.000 2.816 199 T HA 0.145 4.497 4.350 0.003 0.000 0.282 199 T C 1.034 175.818 174.700 0.141 0.000 0.993 199 T CA -0.567 61.645 62.100 0.188 0.000 0.994 199 T CB 1.296 70.253 68.868 0.148 0.000 1.025 199 T HN 0.788 nan 8.240 nan 0.000 0.529 200 E N 0.348 120.587 120.200 0.064 0.000 2.114 200 E HA -0.194 4.158 4.350 0.003 0.000 0.199 200 E C 2.035 178.621 176.600 -0.023 0.000 1.008 200 E CA 2.078 58.490 56.400 0.021 0.000 0.810 200 E CB -0.444 29.253 29.700 -0.005 0.000 0.739 200 E HN 0.818 nan 8.360 nan 0.000 0.456 201 T N 0.703 115.205 114.554 -0.087 0.000 2.737 201 T HA -0.155 4.197 4.350 0.003 0.000 0.265 201 T C 1.322 175.964 174.700 -0.096 0.000 1.038 201 T CA 1.200 63.185 62.100 -0.191 0.000 1.144 201 T CB -0.389 68.169 68.868 -0.516 0.000 0.866 201 T HN 0.181 nan 8.240 nan 0.000 0.434 202 D N 1.076 121.535 120.400 0.099 0.000 2.133 202 D HA -0.118 4.524 4.640 0.003 0.000 0.192 202 D C 2.125 178.449 176.300 0.039 0.000 1.001 202 D CA 0.994 55.175 54.000 0.301 0.000 0.844 202 D CB -0.225 40.853 40.800 0.464 0.000 0.944 202 D HN 0.228 nan 8.370 nan 0.000 0.447 203 I N 0.969 121.547 120.570 0.014 0.000 2.179 203 I HA -0.246 3.926 4.170 0.003 0.000 0.242 203 I C 2.398 178.467 176.117 -0.080 0.000 1.088 203 I CA 1.013 62.286 61.300 -0.045 0.000 1.357 203 I CB -1.180 36.828 38.000 0.013 0.000 1.051 203 I HN 0.026 nan 8.210 nan 0.000 0.409 204 K N 1.828 122.184 120.400 -0.072 0.000 2.063 204 K HA -0.147 4.175 4.320 0.003 0.000 0.208 204 K C 1.954 178.497 176.600 -0.096 0.000 1.048 204 K CA 1.647 57.892 56.287 -0.069 0.000 0.928 204 K CB -0.567 31.898 32.500 -0.059 0.000 0.713 204 K HN 0.322 nan 8.250 nan 0.000 0.442 205 I N 0.321 120.751 120.570 -0.234 0.000 2.252 205 I HA -0.227 3.945 4.170 0.003 0.000 0.245 205 I C 2.651 178.541 176.117 -0.379 0.000 1.102 205 I CA 1.497 62.557 61.300 -0.400 0.000 1.385 205 I CB -0.249 37.304 38.000 -0.744 0.000 1.064 205 I HN 0.335 nan 8.210 nan 0.000 0.414 206 M N 0.793 120.138 119.600 -0.425 0.000 2.080 206 M HA -0.263 4.219 4.480 0.003 0.000 0.260 206 M C 2.156 178.355 176.300 -0.168 0.000 1.068 206 M CA 1.961 57.085 55.300 -0.293 0.000 1.109 206 M CB -0.182 32.304 32.600 -0.188 0.000 1.342 206 M HN 0.161 nan 8.290 nan 0.000 0.405 207 E N -0.361 119.763 120.200 -0.127 0.000 2.118 207 E HA -0.257 4.095 4.350 0.003 0.000 0.195 207 E C 2.095 178.637 176.600 -0.097 0.000 0.992 207 E CA 1.253 57.596 56.400 -0.096 0.000 0.804 207 E CB -0.185 29.468 29.700 -0.079 0.000 0.741 207 E HN 0.514 nan 8.360 nan 0.000 0.458 208 R N 0.576 121.017 120.500 -0.097 0.000 2.073 208 R HA -0.085 4.257 4.340 0.003 0.000 0.229 208 R C 2.306 178.504 176.300 -0.170 0.000 1.120 208 R CA 0.629 56.647 56.100 -0.136 0.000 0.967 208 R CB -0.096 30.107 30.300 -0.163 0.000 0.862 208 R HN -0.028 nan 8.270 nan 0.000 0.436 209 V N -0.207 119.605 119.914 -0.170 0.000 2.233 209 V HA -0.269 3.853 4.120 0.003 0.000 0.247 209 V C 2.201 178.246 176.094 -0.081 0.000 1.050 209 V CA 1.965 64.183 62.300 -0.137 0.000 1.010 209 V CB -0.455 31.294 31.823 -0.124 0.000 0.637 209 V HN 0.172 nan 8.190 nan 0.000 0.444 210 V N -0.325 119.541 119.914 -0.081 0.000 2.407 210 V HA -0.275 3.847 4.120 0.003 0.000 0.248 210 V C 2.467 178.534 176.094 -0.045 0.000 1.055 210 V CA 2.165 64.433 62.300 -0.054 0.000 1.049 210 V CB -0.622 31.167 31.823 -0.058 0.000 0.662 210 V HN 0.641 nan 8.190 nan 0.000 0.455 211 E N -0.282 119.880 120.200 -0.064 0.000 2.049 211 E HA -0.283 4.069 4.350 0.003 0.000 0.198 211 E C 2.357 178.935 176.600 -0.036 0.000 1.007 211 E CA 1.516 57.884 56.400 -0.054 0.000 0.809 211 E CB -0.030 29.627 29.700 -0.073 0.000 0.749 211 E HN 0.522 nan 8.360 nan 0.000 0.450 212 Q N -0.287 119.481 119.800 -0.054 0.000 2.119 212 Q HA -0.115 4.227 4.340 0.003 0.000 0.201 212 Q C 2.160 178.154 176.000 -0.010 0.000 0.972 212 Q CA 1.175 56.954 55.803 -0.039 0.000 0.847 212 Q CB -0.224 28.476 28.738 -0.062 0.000 0.903 212 Q HN 0.445 nan 8.270 nan 0.000 0.433 213 M N -0.886 118.711 119.600 -0.006 0.000 2.159 213 M HA -0.174 4.308 4.480 0.003 0.000 0.263 213 M C 2.329 178.649 176.300 0.033 0.000 1.063 213 M CA 0.944 56.252 55.300 0.012 0.000 1.110 213 M CB -0.210 32.396 32.600 0.011 0.000 1.374 213 M HN 0.196 nan 8.290 nan 0.000 0.411 214 c N 0.056 118.684 118.600 0.046 0.000 2.457 214 c HA -0.064 4.508 4.570 0.003 0.000 0.278 214 c C 2.565 176.766 174.090 0.184 0.000 1.309 214 c CA 0.441 56.837 56.329 0.112 0.000 1.735 214 c CB -0.782 41.766 42.510 0.062 0.000 1.992 214 c HN 0.492 nan 8.230 nan 0.000 0.493 215 I N 0.763 121.393 120.570 0.100 0.000 2.142 215 I HA -0.214 3.958 4.170 0.003 0.000 0.240 215 I C 2.569 178.731 176.117 0.074 0.000 1.078 215 I CA 1.804 63.159 61.300 0.092 0.000 1.343 215 I CB -0.776 37.248 38.000 0.038 0.000 1.046 215 I HN 0.298 nan 8.210 nan 0.000 0.405 216 T N -0.173 114.401 114.554 0.034 0.000 2.592 216 T HA -0.358 3.994 4.350 0.003 0.000 0.267 216 T C 1.835 176.517 174.700 -0.029 0.000 1.060 216 T CA 1.987 64.088 62.100 0.003 0.000 1.167 216 T CB -0.407 68.463 68.868 0.004 0.000 0.863 216 T HN 0.247 nan 8.240 nan 0.000 0.431 217 Q N -0.219 119.570 119.800 -0.020 0.000 2.096 217 Q HA -0.115 4.227 4.340 0.003 0.000 0.204 217 Q C 1.960 177.804 176.000 -0.261 0.000 0.982 217 Q CA 1.594 57.330 55.803 -0.110 0.000 0.850 217 Q CB -0.735 27.944 28.738 -0.099 0.000 0.901 217 Q HN 0.716 nan 8.270 nan 0.000 0.422 218 Y N 0.810 120.869 120.300 -0.401 0.000 2.128 218 Y HA -0.290 4.262 4.550 0.003 0.000 0.284 218 Y C 1.978 177.619 175.900 -0.431 0.000 1.154 218 Y CA 2.337 59.945 58.100 -0.820 0.000 1.149 218 Y CB -0.285 37.768 38.460 -0.678 0.000 0.976 218 Y HN 0.249 nan 8.280 nan 0.000 0.505 219 Q N -0.233 119.388 119.800 -0.299 0.000 2.061 219 Q HA -0.236 4.106 4.340 0.003 0.000 0.204 219 Q C 2.373 178.216 176.000 -0.260 0.000 0.984 219 Q CA 1.929 57.575 55.803 -0.261 0.000 0.846 219 Q CB -0.305 28.388 28.738 -0.075 0.000 0.902 219 Q HN 0.456 nan 8.270 nan 0.000 0.421 220 R N 0.476 120.857 120.500 -0.198 0.000 2.097 220 R HA -0.155 4.187 4.340 0.003 0.000 0.236 220 R C 2.285 178.477 176.300 -0.180 0.000 1.135 220 R CA 1.464 57.476 56.100 -0.147 0.000 0.934 220 R CB -0.077 30.162 30.300 -0.102 0.000 0.846 220 R HN 0.210 nan 8.270 nan 0.000 0.431 221 E N -0.064 119.970 120.200 -0.276 0.000 2.072 221 E HA -0.149 4.203 4.350 0.003 0.000 0.191 221 E C 2.006 178.444 176.600 -0.270 0.000 0.985 221 E CA 1.451 57.707 56.400 -0.240 0.000 0.801 221 E CB -0.358 29.151 29.700 -0.318 0.000 0.750 221 E HN 0.231 nan 8.360 nan 0.000 0.452 222 S N 0.480 115.873 115.700 -0.512 0.000 2.387 222 S HA -0.178 4.294 4.470 0.003 0.000 0.226 222 S C 2.020 176.569 174.600 -0.084 0.000 1.026 222 S CA 1.534 59.446 58.200 -0.479 0.000 0.972 222 S CB 0.044 62.557 63.200 -1.144 0.000 0.814 222 S HN 0.310 nan 8.310 nan 0.000 0.477 223 Q N 0.547 120.286 119.800 -0.101 0.000 2.020 223 Q HA 0.041 4.383 4.340 0.003 0.000 0.198 223 Q C 2.257 178.269 176.000 0.021 0.000 0.974 223 Q CA 1.326 57.134 55.803 0.009 0.000 0.829 223 Q CB -0.689 28.027 28.738 -0.036 0.000 0.894 223 Q HN 0.633 nan 8.270 nan 0.000 0.433 224 A N 0.182 122.996 122.820 -0.010 0.000 1.986 224 A HA -0.226 4.096 4.320 0.003 0.000 0.220 224 A C 1.894 179.501 177.584 0.039 0.000 1.171 224 A CA 1.565 53.609 52.037 0.011 0.000 0.640 224 A CB -0.961 18.044 19.000 0.009 0.000 0.811 224 A HN 0.736 nan 8.150 nan 0.000 0.451 225 Y N -1.646 118.584 120.300 -0.118 0.000 2.243 225 Y HA -0.076 4.476 4.550 0.003 0.000 0.293 225 Y C 1.920 177.711 175.900 -0.181 0.000 1.124 225 Y CA 1.359 59.355 58.100 -0.174 0.000 1.159 225 Y CB -0.336 37.947 38.460 -0.296 0.000 1.008 225 Y HN 0.366 nan 8.280 nan 0.000 0.527 226 Y N 0.064 120.272 120.300 -0.153 0.000 2.516 226 Y HA -0.032 4.520 4.550 0.003 0.000 0.291 226 Y C 1.229 177.031 175.900 -0.163 0.000 1.131 226 Y CA -0.046 57.917 58.100 -0.228 0.000 1.281 226 Y CB 0.012 38.416 38.460 -0.094 0.000 1.013 226 Y HN -0.040 nan 8.280 nan 0.000 0.554 227 Q N 1.350 121.162 119.800 0.019 0.000 2.283 227 Q HA -0.071 4.271 4.340 0.003 0.000 0.301 227 Q C 0.716 176.700 176.000 -0.027 0.000 1.063 227 Q CA 0.792 56.595 55.803 -0.000 0.000 0.952 227 Q CB 0.766 29.501 28.738 -0.005 0.000 1.166 227 Q HN 0.514 nan 8.270 nan 0.000 0.381 228 R N 2.104 122.593 120.500 -0.019 0.000 2.223 228 R HA 0.143 4.485 4.340 0.003 0.000 0.198 228 R C 1.294 177.581 176.300 -0.023 0.000 0.984 228 R CA 0.431 56.516 56.100 -0.026 0.000 1.018 228 R CB -0.071 30.216 30.300 -0.020 0.000 0.945 228 R HN 0.933 nan 8.270 nan 0.000 0.479 229 G N 1.549 110.339 108.800 -0.017 0.000 2.566 229 G HA2 -0.179 3.783 3.960 0.003 0.000 0.308 229 G HA3 -0.179 3.783 3.960 0.003 0.000 0.308 229 G C 0.217 175.110 174.900 -0.012 0.000 1.317 229 G CA 0.311 45.403 45.100 -0.013 0.000 0.930 229 G HN 0.809 nan 8.290 nan 0.000 0.547 230 A N 0.000 122.814 122.820 -0.010 0.000 2.254 230 A HA 0.000 4.322 4.320 0.003 0.000 0.244 230 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 230 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 230 A HN 0.000 nan 8.150 nan 0.000 0.486