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 1u5f_1_A DATA FIRST_RESID 109 DATA SEQUENCE IPAQDLPFVI KAGYLEKRRK DHSFLGFEWQ KRWCALSKTV FYYYGSDKDK DATA SEQUENCE QQKGEFAIDG YDVRMNNTLR KDGKKDCCFE ICAPDKRIYQ FTAASPKDAE DATA SEQUENCE EWVQQLKFIL Q 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 109 I HA 0.000 nan 4.170 nan 0.000 0.288 109 I C 0.000 176.208 176.117 0.152 0.000 1.063 109 I CA 0.000 61.347 61.300 0.078 0.000 1.566 109 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 110 P HA 0.083 nan 4.420 nan 0.000 0.266 110 P C 0.588 177.851 177.300 -0.062 0.000 1.195 110 P CA 0.116 63.242 63.100 0.043 0.000 0.768 110 P CB 0.972 32.661 31.700 -0.018 0.000 0.838 111 A N 3.219 125.840 122.820 -0.332 0.000 1.917 111 A HA -0.284 4.031 4.320 -0.008 0.000 0.219 111 A C 2.107 179.507 177.584 -0.307 0.000 1.182 111 A CA 1.833 53.489 52.037 -0.636 0.000 0.633 111 A CB -1.259 17.037 19.000 -1.174 0.000 0.819 111 A HN 0.547 nan 8.150 nan 0.000 0.448 112 Q N -0.475 119.146 119.800 -0.299 0.000 2.291 112 Q HA -0.124 4.211 4.340 -0.008 0.000 0.206 112 Q C 0.474 176.408 176.000 -0.109 0.000 0.976 112 Q CA 1.533 57.212 55.803 -0.205 0.000 0.875 112 Q CB 0.034 28.660 28.738 -0.186 0.000 0.927 112 Q HN 0.655 nan 8.270 nan 0.000 0.450 113 D N -0.952 119.396 120.400 -0.088 0.000 2.349 113 D HA 0.075 4.711 4.640 -0.008 0.000 0.214 113 D C -0.284 175.987 176.300 -0.049 0.000 1.063 113 D CA 0.052 54.020 54.000 -0.055 0.000 0.847 113 D CB 0.235 41.011 40.800 -0.040 0.000 0.933 113 D HN 0.239 nan 8.370 nan 0.000 0.513 114 L N 2.435 123.624 121.223 -0.057 0.000 2.455 114 L HA 0.179 4.514 4.340 -0.008 0.000 0.272 114 L C -1.914 174.937 176.870 -0.031 0.000 1.174 114 L CA -1.297 53.492 54.840 -0.085 0.000 0.869 114 L CB 0.483 42.472 42.059 -0.116 0.000 1.130 114 L HN -0.189 nan 8.230 nan 0.000 0.474 115 P HA 0.156 nan 4.420 nan 0.000 0.279 115 P C -0.224 177.164 177.300 0.145 0.000 1.252 115 P CA -0.524 62.613 63.100 0.061 0.000 0.811 115 P CB 0.453 32.204 31.700 0.084 0.000 1.035 116 F N -0.636 119.295 119.950 -0.033 0.000 3.027 116 F HA -0.199 4.323 4.527 -0.008 0.000 0.276 116 F C -0.401 175.375 175.800 -0.040 0.000 0.967 116 F CA 0.118 58.100 58.000 -0.030 0.000 0.929 116 F CB -1.173 37.814 39.000 -0.021 0.000 0.873 116 F HN -0.039 nan 8.300 nan 0.000 0.787 117 V N 3.769 123.698 119.914 0.025 0.000 2.397 117 V HA -0.011 4.104 4.120 -0.008 0.000 0.262 117 V C 1.568 177.621 176.094 -0.068 0.000 1.047 117 V CA 0.410 62.703 62.300 -0.011 0.000 1.003 117 V CB 0.831 32.638 31.823 -0.026 0.000 1.037 117 V HN 0.425 nan 8.190 nan 0.000 0.480 118 I N 3.164 123.710 120.570 -0.040 0.000 2.406 118 I HA 0.037 4.203 4.170 -0.008 0.000 0.249 118 I C 1.137 177.154 176.117 -0.167 0.000 1.122 118 I CA 1.093 62.349 61.300 -0.074 0.000 1.431 118 I CB 0.092 38.092 38.000 -0.001 0.000 1.087 118 I HN 0.557 nan 8.210 nan 0.000 0.424 119 K N 0.458 120.719 120.400 -0.233 0.000 2.572 119 K HA 0.664 4.980 4.320 -0.008 0.000 0.263 119 K C -1.959 174.395 176.600 -0.411 0.000 0.932 119 K CA -0.530 55.513 56.287 -0.407 0.000 0.838 119 K CB 2.292 34.382 32.500 -0.684 0.000 1.366 119 K HN -0.015 nan 8.250 nan 0.000 0.425 120 A N 1.676 124.282 122.820 -0.357 0.000 2.574 120 A HA 0.925 5.241 4.320 -0.008 0.000 0.297 120 A C -0.915 176.597 177.584 -0.120 0.000 1.062 120 A CA -0.200 51.656 52.037 -0.302 0.000 0.686 120 A CB 1.919 20.739 19.000 -0.300 0.000 1.285 120 A HN 0.996 nan 8.150 nan 0.000 0.403 121 G N -0.591 108.091 108.800 -0.196 0.000 2.325 121 G HA2 0.480 4.435 3.960 -0.008 0.000 0.297 121 G HA3 0.480 4.435 3.960 -0.008 0.000 0.297 121 G C -1.679 173.213 174.900 -0.013 0.000 1.448 121 G CA -0.759 44.393 45.100 0.087 0.000 0.838 121 G HN 0.713 nan 8.290 nan 0.000 0.579 122 Y N -0.223 120.249 120.300 0.287 0.000 2.425 122 Y HA 0.598 5.143 4.550 -0.008 0.000 0.331 122 Y C 1.059 177.065 175.900 0.178 0.000 1.157 122 Y CA 0.286 58.539 58.100 0.256 0.000 1.372 122 Y CB 0.911 39.533 38.460 0.270 0.000 1.253 122 Y HN 0.376 nan 8.280 nan 0.000 0.536 123 L N 2.437 123.834 121.223 0.291 0.000 2.359 123 L HA 0.489 4.824 4.340 -0.008 0.000 0.256 123 L C -0.879 176.162 176.870 0.285 0.000 1.026 123 L CA -1.138 53.824 54.840 0.204 0.000 0.828 123 L CB 2.445 44.510 42.059 0.011 0.000 1.406 123 L HN 0.477 nan 8.230 nan 0.000 0.413 124 E N 1.236 121.597 120.200 0.268 0.000 2.175 124 E HA 0.327 4.672 4.350 -0.008 0.000 0.278 124 E C -1.101 175.729 176.600 0.384 0.000 0.969 124 E CA -0.630 55.956 56.400 0.311 0.000 0.796 124 E CB 2.310 32.173 29.700 0.271 0.000 1.104 124 E HN 0.239 nan 8.360 nan 0.000 0.395 125 K N 2.930 123.460 120.400 0.217 0.000 2.206 125 K HA 0.274 4.590 4.320 -0.008 0.000 0.264 125 K C -0.472 175.930 176.600 -0.329 0.000 0.967 125 K CA -0.719 55.483 56.287 -0.142 0.000 0.844 125 K CB 1.179 33.519 32.500 -0.266 0.000 1.099 125 K HN 0.335 nan 8.250 nan 0.000 0.441 126 R N 3.545 123.586 120.500 -0.765 0.000 2.442 126 R HA 0.095 4.430 4.340 -0.008 0.000 0.291 126 R C -0.232 175.622 176.300 -0.743 0.000 1.069 126 R CA -0.139 55.246 56.100 -1.192 0.000 1.022 126 R CB 0.568 29.866 30.300 -1.668 0.000 0.976 126 R HN 0.622 nan 8.270 nan 0.000 0.443 127 R N 2.934 123.029 120.500 -0.675 0.000 2.698 127 R HA -0.093 4.242 4.340 -0.008 0.000 0.266 127 R C 1.050 177.087 176.300 -0.439 0.000 1.026 127 R CA 0.349 56.133 56.100 -0.526 0.000 1.102 127 R CB 0.582 30.453 30.300 -0.715 0.000 0.978 127 R HN 0.642 nan 8.270 nan 0.000 0.436 128 K N 1.696 121.912 120.400 -0.305 0.000 2.098 128 K HA -0.066 4.249 4.320 -0.008 0.000 0.203 128 K C -0.220 176.328 176.600 -0.086 0.000 1.051 128 K CA 0.646 56.803 56.287 -0.217 0.000 0.957 128 K CB 0.152 32.541 32.500 -0.184 0.000 0.738 128 K HN 0.625 nan 8.250 nan 0.000 0.447 129 D N 2.543 122.913 120.400 -0.049 0.000 2.531 129 D HA -0.118 4.517 4.640 -0.008 0.000 0.239 129 D C 1.031 177.440 176.300 0.182 0.000 1.144 129 D CA 0.215 54.254 54.000 0.064 0.000 0.869 129 D CB 0.382 41.184 40.800 0.004 0.000 1.160 129 D HN 0.451 nan 8.370 nan 0.000 0.484 130 H N 0.369 119.491 119.070 0.088 0.000 2.389 130 H HA -0.033 4.520 4.556 -0.006 0.000 0.299 130 H C -0.027 175.343 175.328 0.070 0.000 1.081 130 H CA 0.140 56.239 56.048 0.084 0.000 1.345 130 H CB -0.093 29.673 29.762 0.007 0.000 1.393 130 H HN 0.133 nan 8.280 nan 0.000 0.520 131 S N 1.211 116.686 115.700 -0.375 0.000 2.530 131 S HA 0.510 4.975 4.470 -0.008 0.000 0.322 131 S C -0.945 173.531 174.600 -0.206 0.000 1.085 131 S CA -0.802 57.167 58.200 -0.384 0.000 1.096 131 S CB 0.757 63.721 63.200 -0.394 0.000 0.988 131 S HN 0.419 nan 8.310 nan 0.000 0.466 132 F N 0.870 120.724 119.950 -0.160 0.000 2.711 132 F HA 0.741 5.263 4.527 -0.009 0.000 0.313 132 F C -1.948 173.785 175.800 -0.112 0.000 1.141 132 F CA -1.555 56.366 58.000 -0.130 0.000 0.941 132 F CB 0.502 39.429 39.000 -0.121 0.000 1.349 132 F HN 0.200 nan 8.300 nan 0.000 0.464 133 L N 2.249 123.542 121.223 0.116 0.000 2.275 133 L HA 0.810 5.145 4.340 -0.008 0.000 0.288 133 L C 0.526 177.452 176.870 0.093 0.000 1.046 133 L CA 0.785 55.644 54.840 0.032 0.000 0.805 133 L CB 0.435 42.492 42.059 -0.004 0.000 1.193 133 L HN 1.224 nan 8.230 nan 0.000 0.426 134 G N 3.267 112.039 108.800 -0.046 0.000 2.464 134 G HA2 -0.172 3.783 3.960 -0.008 0.000 0.216 134 G HA3 -0.172 3.783 3.960 -0.008 0.000 0.216 134 G C -0.669 174.077 174.900 -0.257 0.000 1.186 134 G CA -0.556 44.362 45.100 -0.304 0.000 1.010 134 G HN 0.314 nan 8.290 nan 0.000 0.585 135 F N 1.110 121.164 119.950 0.173 0.000 2.432 135 F HA 0.630 5.152 4.527 -0.008 0.000 0.329 135 F C 1.546 177.304 175.800 -0.071 0.000 1.076 135 F CA -0.002 58.092 58.000 0.156 0.000 1.018 135 F CB 1.872 40.946 39.000 0.123 0.000 1.201 135 F HN 0.726 nan 8.300 nan 0.000 0.489 136 E N 1.765 122.041 120.200 0.126 0.000 2.077 136 E HA -0.140 4.205 4.350 -0.008 0.000 0.193 136 E C -0.382 175.957 176.600 -0.435 0.000 0.989 136 E CA 0.990 57.153 56.400 -0.396 0.000 0.800 136 E CB 0.162 29.793 29.700 -0.115 0.000 0.746 136 E HN 0.554 nan 8.360 nan 0.000 0.452 137 W N 1.688 122.957 121.300 -0.051 0.000 2.308 137 W HA 0.291 4.946 4.660 -0.007 0.000 0.311 137 W C -0.548 175.969 176.519 -0.003 0.000 1.088 137 W CA -0.607 56.701 57.345 -0.061 0.000 1.309 137 W CB 0.992 30.425 29.460 -0.045 0.000 1.229 137 W HN -0.058 nan 8.180 nan 0.000 0.427 138 Q N 2.670 122.554 119.800 0.141 0.000 2.293 138 Q HA 0.284 4.620 4.340 -0.008 0.000 0.261 138 Q C -0.195 175.921 176.000 0.193 0.000 0.960 138 Q CA -1.157 54.738 55.803 0.154 0.000 0.882 138 Q CB 2.279 31.064 28.738 0.078 0.000 1.275 138 Q HN 0.283 nan 8.270 nan 0.000 0.445 139 K N 2.698 123.221 120.400 0.204 0.000 2.412 139 K HA 0.114 4.429 4.320 -0.008 0.000 0.281 139 K C -0.637 176.169 176.600 0.345 0.000 1.027 139 K CA 0.141 56.578 56.287 0.249 0.000 0.989 139 K CB 0.487 33.090 32.500 0.171 0.000 0.935 139 K HN 0.429 nan 8.250 nan 0.000 0.475 140 R N 3.733 124.496 120.500 0.438 0.000 2.604 140 R HA 0.115 4.450 4.340 -0.008 0.000 0.281 140 R C -1.471 175.125 176.300 0.495 0.000 1.020 140 R CA -0.794 55.591 56.100 0.476 0.000 0.899 140 R CB 0.999 31.547 30.300 0.413 0.000 1.205 140 R HN 0.656 nan 8.270 nan 0.000 0.450 141 W N 4.009 125.461 121.300 0.254 0.000 2.388 141 W HA 0.321 4.976 4.660 -0.008 0.000 0.308 141 W C -0.699 175.890 176.519 0.116 0.000 1.263 141 W CA -0.116 57.140 57.345 -0.148 0.000 1.286 141 W CB 0.601 29.849 29.460 -0.354 0.000 1.294 141 W HN 0.438 nan 8.180 nan 0.000 0.493 142 C N 5.289 124.212 119.300 -0.628 0.000 2.411 142 C HA 0.932 5.387 4.460 -0.008 0.000 0.330 142 C C 0.175 174.597 174.990 -0.947 0.000 1.224 142 C CA -0.674 57.990 59.018 -0.589 0.000 1.770 142 C CB 0.532 27.937 27.740 -0.559 0.000 2.297 142 C HN 0.751 nan 8.230 nan 0.000 0.507 143 A N 2.219 124.552 122.820 -0.811 0.000 2.437 143 A HA 0.685 5.000 4.320 -0.008 0.000 0.293 143 A C -1.373 175.950 177.584 -0.435 0.000 1.038 143 A CA -0.352 51.316 52.037 -0.617 0.000 0.708 143 A CB 0.850 19.459 19.000 -0.652 0.000 1.251 143 A HN 0.839 nan 8.150 nan 0.000 0.409 144 L N 2.878 123.930 121.223 -0.285 0.000 2.259 144 L HA 0.601 4.937 4.340 -0.008 0.000 0.288 144 L C 0.349 177.205 176.870 -0.023 0.000 1.051 144 L CA 0.267 55.021 54.840 -0.143 0.000 0.824 144 L CB 1.163 43.200 42.059 -0.037 0.000 1.206 144 L HN 0.606 nan 8.230 nan 0.000 0.429 145 S N 5.743 121.479 115.700 0.061 0.000 2.434 145 S HA 0.495 4.960 4.470 -0.008 0.000 0.318 145 S C 0.528 175.191 174.600 0.106 0.000 1.062 145 S CA -0.349 57.919 58.200 0.113 0.000 1.116 145 S CB -0.169 63.087 63.200 0.093 0.000 0.977 145 S HN 0.795 nan 8.310 nan 0.000 0.480 146 K N 1.630 122.108 120.400 0.129 0.000 1.795 146 K HA -0.243 4.072 4.320 -0.008 0.000 0.138 146 K C 0.971 177.568 176.600 -0.004 0.000 1.027 146 K CA 2.125 58.407 56.287 -0.009 0.000 0.303 146 K CB -1.988 30.388 32.500 -0.208 0.000 0.699 146 K HN 0.764 nan 8.250 nan 0.000 0.789 147 T N -0.484 114.044 114.554 -0.043 0.000 3.105 147 T HA 0.360 4.705 4.350 -0.008 0.000 0.253 147 T C 0.242 174.896 174.700 -0.076 0.000 1.047 147 T CA -0.303 61.770 62.100 -0.045 0.000 0.944 147 T CB 0.249 69.085 68.868 -0.054 0.000 1.016 147 T HN 0.168 nan 8.240 nan 0.000 0.544 148 V N 2.298 122.178 119.914 -0.058 0.000 2.370 148 V HA 0.460 4.575 4.120 -0.008 0.000 0.279 148 V C -0.639 175.365 176.094 -0.150 0.000 1.029 148 V CA -1.196 61.018 62.300 -0.144 0.000 0.870 148 V CB 0.883 32.642 31.823 -0.106 0.000 0.984 148 V HN 0.537 nan 8.190 nan 0.000 0.451 149 F N 5.955 125.535 119.950 -0.618 0.000 2.371 149 F HA 0.554 5.077 4.527 -0.007 0.000 0.363 149 F C -0.423 175.018 175.800 -0.598 0.000 1.122 149 F CA -0.381 57.241 58.000 -0.629 0.000 1.129 149 F CB 0.392 38.702 39.000 -1.150 0.000 1.173 149 F HN 0.413 nan 8.300 nan 0.000 0.489 150 Y N 5.218 125.336 120.300 -0.303 0.000 2.352 150 Y HA 0.409 4.955 4.550 -0.008 0.000 0.326 150 Y C -0.713 175.127 175.900 -0.099 0.000 1.166 150 Y CA -0.624 57.341 58.100 -0.225 0.000 1.182 150 Y CB 1.090 39.470 38.460 -0.133 0.000 1.216 150 Y HN 0.522 nan 8.280 nan 0.000 0.474 151 Y N -0.384 119.948 120.300 0.053 0.000 2.492 151 Y HA 0.785 5.330 4.550 -0.008 0.000 0.346 151 Y C -1.993 173.927 175.900 0.033 0.000 0.997 151 Y CA -1.988 56.200 58.100 0.146 0.000 1.025 151 Y CB 1.072 39.716 38.460 0.307 0.000 1.263 151 Y HN 0.469 nan 8.280 nan 0.000 0.454 152 Y N 0.331 120.878 120.300 0.412 0.000 2.605 152 Y HA 0.594 5.139 4.550 -0.008 0.000 0.343 152 Y C 1.186 177.313 175.900 0.377 0.000 1.036 152 Y CA -0.915 57.395 58.100 0.350 0.000 1.065 152 Y CB 2.256 40.935 38.460 0.365 0.000 1.288 152 Y HN 0.876 nan 8.280 nan 0.000 0.481 153 G N 0.176 109.255 108.800 0.464 0.000 2.408 153 G HA2 0.123 4.079 3.960 -0.008 0.000 0.217 153 G HA3 0.123 4.079 3.960 -0.008 0.000 0.217 153 G C 0.201 175.357 174.900 0.426 0.000 1.150 153 G CA 1.077 46.407 45.100 0.382 0.000 0.776 153 G HN 0.595 nan 8.290 nan 0.000 0.542 154 S N -0.909 115.023 115.700 0.387 0.000 2.596 154 S HA 0.339 4.805 4.470 -0.008 0.000 0.270 154 S C 0.119 174.718 174.600 -0.001 0.000 1.155 154 S CA 0.229 58.618 58.200 0.315 0.000 0.827 154 S CB 1.689 65.005 63.200 0.193 0.000 1.130 154 S HN 0.122 nan 8.310 nan 0.000 0.467 155 D N 0.154 120.327 120.400 -0.379 0.000 2.378 155 D HA 0.006 4.641 4.640 -0.008 0.000 0.227 155 D C 0.654 176.475 176.300 -0.799 0.000 1.012 155 D CA 0.403 53.662 54.000 -1.236 0.000 0.905 155 D CB -0.152 39.606 40.800 -1.735 0.000 0.895 155 D HN 0.650 nan 8.370 nan 0.000 0.532 156 K N -0.013 120.153 120.400 -0.390 0.000 2.374 156 K HA 0.102 4.417 4.320 -0.008 0.000 0.202 156 K C -0.266 176.242 176.600 -0.154 0.000 1.040 156 K CA -0.585 55.547 56.287 -0.258 0.000 1.085 156 K CB 0.769 33.179 32.500 -0.150 0.000 0.873 156 K HN -0.021 nan 8.250 nan 0.000 0.539 157 D N 1.763 122.098 120.400 -0.109 0.000 2.382 157 D HA 0.020 4.655 4.640 -0.008 0.000 0.240 157 D C 0.865 177.196 176.300 0.052 0.000 1.146 157 D CA 0.379 54.408 54.000 0.049 0.000 0.897 157 D CB 0.965 41.913 40.800 0.247 0.000 1.197 157 D HN -0.084 nan 8.370 nan 0.000 0.432 158 K N 0.201 120.657 120.400 0.094 0.000 2.361 158 K HA 0.012 4.328 4.320 -0.008 0.000 0.196 158 K C 0.598 177.293 176.600 0.158 0.000 1.039 158 K CA 0.357 56.694 56.287 0.084 0.000 1.001 158 K CB 0.459 32.992 32.500 0.055 0.000 0.795 158 K HN 0.372 nan 8.250 nan 0.000 0.495 159 Q N 1.190 121.125 119.800 0.226 0.000 2.345 159 Q HA 0.062 4.397 4.340 -0.008 0.000 0.275 159 Q C -1.289 174.817 176.000 0.177 0.000 1.063 159 Q CA -0.811 55.108 55.803 0.194 0.000 0.819 159 Q CB 1.810 30.610 28.738 0.104 0.000 1.356 159 Q HN 0.009 nan 8.270 nan 0.000 0.418 160 Q N 2.848 122.592 119.800 -0.094 0.000 2.394 160 Q HA 0.143 4.479 4.340 -0.008 0.000 0.248 160 Q C -0.237 175.603 176.000 -0.266 0.000 0.992 160 Q CA -0.134 55.299 55.803 -0.616 0.000 0.888 160 Q CB 1.059 29.366 28.738 -0.718 0.000 1.257 160 Q HN 0.620 nan 8.270 nan 0.000 0.462 161 K N 0.482 120.734 120.400 -0.247 0.000 2.155 161 K HA 0.084 4.399 4.320 -0.008 0.000 0.203 161 K C 0.778 177.249 176.600 -0.215 0.000 1.052 161 K CA 1.256 57.499 56.287 -0.074 0.000 0.948 161 K CB 0.066 32.671 32.500 0.176 0.000 0.728 161 K HN 0.846 nan 8.250 nan 0.000 0.448 162 G N 0.940 109.304 108.800 -0.727 0.000 2.441 162 G HA2 0.305 4.260 3.960 -0.008 0.000 0.294 162 G HA3 0.305 4.260 3.960 -0.008 0.000 0.294 162 G C -1.871 172.439 174.900 -0.983 0.000 1.393 162 G CA -0.612 44.077 45.100 -0.684 0.000 0.796 162 G HN 0.014 nan 8.290 nan 0.000 0.494 163 E N -1.353 118.567 120.200 -0.466 0.000 2.401 163 E HA 0.667 5.012 4.350 -0.008 0.000 0.280 163 E C -1.877 174.688 176.600 -0.059 0.000 1.039 163 E CA -0.985 55.147 56.400 -0.447 0.000 0.814 163 E CB 1.751 30.859 29.700 -0.987 0.000 1.275 163 E HN 1.346 nan 8.360 nan 0.000 0.448 164 F N -0.922 118.886 119.950 -0.236 0.000 2.628 164 F HA 0.843 5.366 4.527 -0.007 0.000 0.309 164 F C -0.837 174.825 175.800 -0.230 0.000 1.108 164 F CA -1.078 56.811 58.000 -0.185 0.000 0.971 164 F CB 1.341 40.244 39.000 -0.160 0.000 1.279 164 F HN 0.610 nan 8.300 nan 0.000 0.441 165 A N 3.004 125.791 122.820 -0.055 0.000 2.450 165 A HA 0.479 4.795 4.320 -0.008 0.000 0.255 165 A C 0.919 178.341 177.584 -0.270 0.000 1.096 165 A CA -0.259 51.699 52.037 -0.131 0.000 0.778 165 A CB -0.092 18.889 19.000 -0.032 0.000 1.031 165 A HN 1.186 nan 8.150 nan 0.000 0.494 166 I N -0.866 119.512 120.570 -0.320 0.000 3.684 166 I HA 0.113 4.278 4.170 -0.008 0.000 0.304 166 I C -0.554 175.453 176.117 -0.183 0.000 1.278 166 I CA -0.360 60.640 61.300 -0.501 0.000 1.272 166 I CB -0.501 37.366 38.000 -0.222 0.000 1.029 166 I HN 0.427 nan 8.210 nan 0.000 0.458 167 D N 3.053 123.436 120.400 -0.028 0.000 2.472 167 D HA 0.329 4.964 4.640 -0.008 0.000 0.248 167 D C 1.362 177.806 176.300 0.241 0.000 1.174 167 D CA 1.481 55.535 54.000 0.090 0.000 0.883 167 D CB 0.526 41.362 40.800 0.060 0.000 1.149 167 D HN 0.501 nan 8.370 nan 0.000 0.488 168 G N 0.923 109.847 108.800 0.206 0.000 2.159 168 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.256 168 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.256 168 G C -0.065 174.990 174.900 0.258 0.000 0.977 168 G CA -0.193 45.025 45.100 0.196 0.000 0.652 168 G HN 0.403 nan 8.290 nan 0.000 0.531 169 Y N 0.350 120.698 120.300 0.080 0.000 2.340 169 Y HA 0.629 5.174 4.550 -0.007 0.000 0.327 169 Y C 0.826 176.779 175.900 0.089 0.000 1.321 169 Y CA -0.991 57.164 58.100 0.093 0.000 1.433 169 Y CB 0.858 39.401 38.460 0.137 0.000 1.373 169 Y HN 0.168 nan 8.280 nan 0.000 0.538 170 D N -0.875 119.662 120.400 0.229 0.000 2.423 170 D HA 0.607 5.242 4.640 -0.008 0.000 0.235 170 D C -1.590 174.840 176.300 0.216 0.000 1.011 170 D CA -0.368 53.737 54.000 0.175 0.000 0.963 170 D CB 2.337 43.199 40.800 0.104 0.000 1.349 170 D HN 0.260 nan 8.370 nan 0.000 0.508 171 V N 1.094 121.125 119.914 0.196 0.000 2.971 171 V HA 0.799 4.915 4.120 -0.008 0.000 0.309 171 V C -1.738 174.472 176.094 0.193 0.000 1.130 171 V CA -0.455 61.986 62.300 0.235 0.000 0.964 171 V CB 1.760 33.735 31.823 0.253 0.000 1.029 171 V HN 0.773 nan 8.190 nan 0.000 0.427 172 R N 5.221 125.858 120.500 0.228 0.000 2.692 172 R HA 0.572 4.907 4.340 -0.008 0.000 0.269 172 R C -1.422 175.025 176.300 0.245 0.000 1.030 172 R CA -1.017 55.196 56.100 0.188 0.000 0.882 172 R CB 1.348 31.729 30.300 0.135 0.000 1.250 172 R HN 0.518 nan 8.270 nan 0.000 0.465 173 M N 1.736 121.453 119.600 0.195 0.000 2.240 173 M HA 0.221 4.696 4.480 -0.008 0.000 0.333 173 M C -0.279 176.119 176.300 0.163 0.000 1.110 173 M CA 0.158 55.582 55.300 0.208 0.000 1.173 173 M CB 0.174 32.857 32.600 0.139 0.000 1.458 173 M HN 0.684 nan 8.290 nan 0.000 0.458 174 N N 2.270 121.062 118.700 0.154 0.000 2.571 174 N HA 0.137 4.872 4.740 -0.008 0.000 0.286 174 N C -0.718 174.843 175.510 0.084 0.000 1.138 174 N CA -0.313 52.801 53.050 0.107 0.000 0.859 174 N CB 0.605 39.156 38.487 0.105 0.000 1.414 174 N HN 0.536 nan 8.380 nan 0.000 0.529 175 N N 1.388 120.126 118.700 0.063 0.000 2.362 175 N HA -0.024 4.712 4.740 -0.008 0.000 0.211 175 N C 0.637 176.169 175.510 0.037 0.000 1.170 175 N CA 0.134 53.210 53.050 0.044 0.000 0.828 175 N CB -0.108 38.401 38.487 0.037 0.000 1.034 175 N HN 0.476 nan 8.380 nan 0.000 0.475 176 T N -3.796 110.787 114.554 0.049 0.000 3.040 176 T HA 0.280 4.625 4.350 -0.008 0.000 0.266 176 T C 1.222 175.964 174.700 0.070 0.000 1.005 176 T CA -0.317 61.812 62.100 0.049 0.000 0.906 176 T CB -0.323 68.571 68.868 0.043 0.000 1.082 176 T HN 0.104 nan 8.240 nan 0.000 0.531 177 L N 0.679 121.958 121.223 0.093 0.000 2.375 177 L HA 0.368 4.703 4.340 -0.008 0.000 0.215 177 L C 1.273 178.279 176.870 0.227 0.000 1.108 177 L CA 0.168 55.118 54.840 0.184 0.000 0.830 177 L CB -0.087 42.133 42.059 0.270 0.000 0.959 177 L HN 0.328 nan 8.230 nan 0.000 0.457 178 R N -1.028 119.522 120.500 0.083 0.000 2.808 178 R HA 0.405 4.740 4.340 -0.008 0.000 0.272 178 R C -0.406 175.905 176.300 0.019 0.000 0.995 178 R CA -0.827 55.308 56.100 0.058 0.000 0.917 178 R CB 1.349 31.601 30.300 -0.080 0.000 1.217 178 R HN -0.244 nan 8.270 nan 0.000 0.471 179 K N 0.080 120.499 120.400 0.031 0.000 2.323 179 K HA 0.064 4.379 4.320 -0.008 0.000 0.197 179 K C -0.488 176.111 176.600 -0.001 0.000 1.043 179 K CA 0.499 56.797 56.287 0.018 0.000 0.997 179 K CB 0.024 32.544 32.500 0.032 0.000 0.807 179 K HN 0.537 nan 8.250 nan 0.000 0.497 180 D N 0.351 120.741 120.400 -0.016 0.000 2.362 180 D HA 0.007 4.642 4.640 -0.008 0.000 0.238 180 D C 1.371 177.646 176.300 -0.042 0.000 1.212 180 D CA 0.099 54.082 54.000 -0.028 0.000 0.902 180 D CB 0.213 40.984 40.800 -0.048 0.000 1.180 180 D HN 0.125 nan 8.370 nan 0.000 0.445 181 G N 0.062 108.842 108.800 -0.034 0.000 2.689 181 G HA2 -0.341 3.614 3.960 -0.008 0.000 0.216 181 G HA3 -0.341 3.614 3.960 -0.008 0.000 0.216 181 G C 0.802 175.672 174.900 -0.050 0.000 1.119 181 G CA 0.691 45.771 45.100 -0.034 0.000 0.732 181 G HN 0.395 nan 8.290 nan 0.000 0.576 182 K N 0.195 120.544 120.400 -0.085 0.000 2.446 182 K HA 0.120 4.435 4.320 -0.008 0.000 0.203 182 K C 2.083 178.612 176.600 -0.118 0.000 1.027 182 K CA 0.123 56.341 56.287 -0.116 0.000 1.166 182 K CB 0.327 32.711 32.500 -0.195 0.000 0.869 182 K HN 0.462 nan 8.250 nan 0.000 0.504 183 K N 0.242 120.597 120.400 -0.075 0.000 2.147 183 K HA -0.130 4.185 4.320 -0.008 0.000 0.205 183 K C 0.369 176.956 176.600 -0.021 0.000 1.049 183 K CA 1.329 57.586 56.287 -0.050 0.000 0.936 183 K CB 0.074 32.563 32.500 -0.019 0.000 0.722 183 K HN 0.027 nan 8.250 nan 0.000 0.446 184 D N 0.403 120.798 120.400 -0.008 0.000 2.325 184 D HA 0.059 4.694 4.640 -0.008 0.000 0.225 184 D C 0.285 176.607 176.300 0.037 0.000 1.096 184 D CA 0.208 54.221 54.000 0.020 0.000 0.844 184 D CB 0.265 41.077 40.800 0.020 0.000 0.925 184 D HN 0.278 nan 8.370 nan 0.000 0.513 185 C N 0.649 119.959 119.300 0.016 0.000 3.000 185 C HA 0.273 4.728 4.460 -0.008 0.000 0.286 185 C C 0.793 175.840 174.990 0.095 0.000 1.343 185 C CA -0.714 58.335 59.018 0.052 0.000 1.742 185 C CB -0.833 26.907 27.740 0.000 0.000 2.200 185 C HN 0.277 nan 8.230 nan 0.000 0.621 186 C N 1.681 121.030 119.300 0.082 0.000 2.411 186 C HA 0.878 5.333 4.460 -0.008 0.000 0.330 186 C C -0.335 174.811 174.990 0.260 0.000 1.224 186 C CA -0.598 58.470 59.018 0.084 0.000 1.770 186 C CB -0.003 27.710 27.740 -0.044 0.000 2.297 186 C HN 0.620 nan 8.230 nan 0.000 0.507 187 F N 0.346 120.382 119.950 0.143 0.000 2.662 187 F HA 0.832 5.354 4.527 -0.008 0.000 0.312 187 F C -0.817 175.113 175.800 0.217 0.000 1.113 187 F CA -0.849 57.249 58.000 0.164 0.000 0.951 187 F CB 1.213 40.314 39.000 0.169 0.000 1.344 187 F HN 0.652 nan 8.300 nan 0.000 0.462 188 E N 1.561 121.937 120.200 0.294 0.000 2.393 188 E HA 0.705 5.050 4.350 -0.008 0.000 0.273 188 E C -1.732 175.062 176.600 0.323 0.000 0.918 188 E CA -1.058 55.447 56.400 0.175 0.000 0.773 188 E CB 3.202 32.943 29.700 0.070 0.000 1.275 188 E HN 0.731 nan 8.360 nan 0.000 0.451 189 I N 1.153 121.893 120.570 0.284 0.000 2.418 189 I HA 0.348 4.513 4.170 -0.008 0.000 0.287 189 I C -0.838 175.444 176.117 0.275 0.000 1.008 189 I CA -1.015 60.496 61.300 0.351 0.000 1.104 189 I CB 1.585 39.837 38.000 0.419 0.000 1.264 189 I HN 0.521 nan 8.210 nan 0.000 0.438 190 C N 5.216 124.637 119.300 0.201 0.000 2.322 190 C HA 0.800 5.255 4.460 -0.008 0.000 0.324 190 C C 0.902 175.735 174.990 -0.262 0.000 1.284 190 C CA -0.570 58.441 59.018 -0.012 0.000 1.606 190 C CB 0.622 28.352 27.740 -0.017 0.000 2.251 190 C HN 0.852 nan 8.230 nan 0.000 0.502 191 A N 4.527 126.999 122.820 -0.581 0.000 2.286 191 A HA 0.636 4.951 4.320 -0.008 0.000 0.286 191 A C -1.390 175.882 177.584 -0.520 0.000 1.097 191 A CA -0.998 50.329 52.037 -1.182 0.000 0.821 191 A CB 0.061 18.489 19.000 -0.953 0.000 1.076 191 A HN 0.649 nan 8.150 nan 0.000 0.490 192 P HA -0.145 nan 4.420 nan 0.000 0.218 192 P C 0.281 177.498 177.300 -0.138 0.000 1.146 192 P CA 1.640 64.638 63.100 -0.169 0.000 0.813 192 P CB 0.019 31.668 31.700 -0.084 0.000 0.778 193 D N -1.482 118.821 120.400 -0.161 0.000 2.336 193 D HA -0.015 4.620 4.640 -0.008 0.000 0.228 193 D C 0.406 176.625 176.300 -0.135 0.000 1.120 193 D CA -0.185 53.743 54.000 -0.119 0.000 0.839 193 D CB -0.428 40.318 40.800 -0.090 0.000 0.932 193 D HN -0.086 nan 8.370 nan 0.000 0.509 194 K N -0.193 120.110 120.400 -0.162 0.000 3.349 194 K HA -0.243 4.073 4.320 -0.008 0.000 0.310 194 K C 0.030 176.521 176.600 -0.180 0.000 1.267 194 K CA 0.479 56.675 56.287 -0.153 0.000 0.920 194 K CB -2.255 30.178 32.500 -0.112 0.000 1.240 194 K HN 0.474 nan 8.250 nan 0.000 0.453 195 R N 0.360 120.732 120.500 -0.214 0.000 2.643 195 R HA 0.389 4.724 4.340 -0.008 0.000 0.270 195 R C 0.668 176.793 176.300 -0.293 0.000 1.061 195 R CA 0.186 56.124 56.100 -0.270 0.000 1.107 195 R CB 0.361 30.491 30.300 -0.282 0.000 0.999 195 R HN 0.121 nan 8.270 nan 0.000 0.460 196 I N 2.335 122.683 120.570 -0.370 0.000 2.533 196 I HA 0.248 4.413 4.170 -0.008 0.000 0.290 196 I C -1.071 174.744 176.117 -0.504 0.000 1.056 196 I CA -0.923 60.197 61.300 -0.301 0.000 1.057 196 I CB 1.622 39.496 38.000 -0.210 0.000 1.240 196 I HN 0.414 nan 8.210 nan 0.000 0.423 197 Y N 4.228 124.312 120.300 -0.360 0.000 2.331 197 Y HA 0.477 5.023 4.550 -0.007 0.000 0.338 197 Y C -0.065 175.443 175.900 -0.653 0.000 0.992 197 Y CA -0.530 57.239 58.100 -0.552 0.000 1.121 197 Y CB 1.374 39.516 38.460 -0.531 0.000 1.184 197 Y HN 0.430 nan 8.280 nan 0.000 0.469 198 Q N 3.487 122.841 119.800 -0.744 0.000 2.333 198 Q HA 0.606 4.941 4.340 -0.008 0.000 0.267 198 Q C -1.561 173.987 176.000 -0.752 0.000 1.012 198 Q CA -0.688 54.782 55.803 -0.555 0.000 0.824 198 Q CB 2.216 30.763 28.738 -0.319 0.000 1.290 198 Q HN 0.587 nan 8.270 nan 0.000 0.449 199 F N -0.115 119.697 119.950 -0.230 0.000 2.588 199 F HA 0.500 5.022 4.527 -0.007 0.000 0.314 199 F C -0.006 175.654 175.800 -0.233 0.000 1.069 199 F CA -0.756 57.062 58.000 -0.303 0.000 0.931 199 F CB 2.533 40.932 39.000 -1.002 0.000 1.260 199 F HN 0.252 nan 8.300 nan 0.000 0.465 200 T N 1.839 116.421 114.554 0.046 0.000 2.807 200 T HA 0.751 5.096 4.350 -0.008 0.000 0.279 200 T C -0.439 174.293 174.700 0.054 0.000 0.993 200 T CA -0.569 61.456 62.100 -0.126 0.000 0.970 200 T CB 1.529 70.133 68.868 -0.441 0.000 0.950 200 T HN 0.720 nan 8.240 nan 0.000 0.441 201 A N 1.687 124.585 122.820 0.129 0.000 2.282 201 A HA 0.865 5.180 4.320 -0.008 0.000 0.324 201 A C 1.500 179.156 177.584 0.119 0.000 1.119 201 A CA -0.260 51.892 52.037 0.192 0.000 0.880 201 A CB 0.305 19.495 19.000 0.317 0.000 1.294 201 A HN 0.925 nan 8.150 nan 0.000 0.493 202 A N -0.229 122.675 122.820 0.140 0.000 2.067 202 A HA 0.350 4.665 4.320 -0.008 0.000 0.219 202 A C 1.109 178.732 177.584 0.066 0.000 1.158 202 A CA 1.796 53.887 52.037 0.090 0.000 0.661 202 A CB -0.674 18.390 19.000 0.107 0.000 0.801 202 A HN 2.033 nan 8.150 nan 0.000 0.452 203 S N -4.174 111.577 115.700 0.086 0.000 2.588 203 S HA 0.523 4.988 4.470 -0.008 0.000 0.269 203 S C -2.790 171.856 174.600 0.076 0.000 1.157 203 S CA -0.740 57.498 58.200 0.063 0.000 0.824 203 S CB 1.121 64.354 63.200 0.054 0.000 1.126 203 S HN -0.114 nan 8.310 nan 0.000 0.464 204 P HA -0.073 nan 4.420 nan 0.000 0.215 204 P C 1.394 178.731 177.300 0.060 0.000 1.153 204 P CA 1.215 64.351 63.100 0.060 0.000 0.853 204 P CB 0.070 31.794 31.700 0.039 0.000 0.788 205 K N -0.139 120.289 120.400 0.047 0.000 2.063 205 K HA -0.190 4.125 4.320 -0.008 0.000 0.208 205 K C 1.487 178.117 176.600 0.050 0.000 1.048 205 K CA 1.797 58.105 56.287 0.034 0.000 0.928 205 K CB -0.512 32.000 32.500 0.021 0.000 0.713 205 K HN -0.004 nan 8.250 nan 0.000 0.442 206 D N 0.273 120.727 120.400 0.090 0.000 2.117 206 D HA -0.126 4.509 4.640 -0.008 0.000 0.197 206 D C 1.753 178.194 176.300 0.236 0.000 0.987 206 D CA 1.301 55.392 54.000 0.152 0.000 0.829 206 D CB -0.161 40.761 40.800 0.203 0.000 0.961 206 D HN 0.346 nan 8.370 nan 0.000 0.460 207 A N 0.863 123.809 122.820 0.210 0.000 1.873 207 A HA -0.194 4.121 4.320 -0.008 0.000 0.215 207 A C 2.122 179.710 177.584 0.006 0.000 1.186 207 A CA 1.665 53.819 52.037 0.195 0.000 0.616 207 A CB -0.606 18.554 19.000 0.266 0.000 0.823 207 A HN 0.245 nan 8.150 nan 0.000 0.442 208 E N -0.059 120.159 120.200 0.030 0.000 2.118 208 E HA -0.238 4.107 4.350 -0.008 0.000 0.195 208 E C 1.873 178.443 176.600 -0.050 0.000 0.992 208 E CA 1.428 57.820 56.400 -0.013 0.000 0.804 208 E CB -0.129 29.575 29.700 0.007 0.000 0.741 208 E HN 0.755 nan 8.360 nan 0.000 0.458 209 E N -0.432 119.737 120.200 -0.051 0.000 2.077 209 E HA -0.195 4.150 4.350 -0.008 0.000 0.193 209 E C 1.779 178.276 176.600 -0.172 0.000 0.989 209 E CA 1.192 57.520 56.400 -0.120 0.000 0.800 209 E CB -0.228 29.378 29.700 -0.156 0.000 0.746 209 E HN 0.422 nan 8.360 nan 0.000 0.452 210 W N 0.724 121.873 121.300 -0.251 0.000 2.333 210 W HA -0.227 4.428 4.660 -0.007 0.000 0.316 210 W C 2.380 178.658 176.519 -0.402 0.000 1.215 210 W CA 0.810 57.932 57.345 -0.371 0.000 1.278 210 W CB -0.664 28.407 29.460 -0.649 0.000 1.154 210 W HN -0.103 nan 8.180 nan 0.000 0.486 211 V N 0.237 119.994 119.914 -0.262 0.000 2.287 211 V HA -0.374 3.741 4.120 -0.008 0.000 0.248 211 V C 2.141 178.228 176.094 -0.012 0.000 1.053 211 V CA 2.174 64.388 62.300 -0.145 0.000 1.027 211 V CB -1.075 30.683 31.823 -0.108 0.000 0.646 211 V HN 0.295 nan 8.190 nan 0.000 0.447 212 Q N -0.723 119.059 119.800 -0.030 0.000 2.050 212 Q HA -0.309 4.026 4.340 -0.008 0.000 0.202 212 Q C 2.371 178.392 176.000 0.035 0.000 0.980 212 Q CA 2.052 57.851 55.803 -0.007 0.000 0.840 212 Q CB -0.226 28.478 28.738 -0.057 0.000 0.898 212 Q HN 0.608 nan 8.270 nan 0.000 0.424 213 Q N 0.854 120.651 119.800 -0.006 0.000 2.050 213 Q HA -0.137 4.198 4.340 -0.008 0.000 0.202 213 Q C 1.825 177.897 176.000 0.119 0.000 0.980 213 Q CA 1.486 57.307 55.803 0.030 0.000 0.840 213 Q CB -0.177 28.501 28.738 -0.101 0.000 0.898 213 Q HN 0.371 nan 8.270 nan 0.000 0.424 214 L N -0.052 121.245 121.223 0.123 0.000 2.109 214 L HA -0.095 4.240 4.340 -0.008 0.000 0.207 214 L C 2.517 179.479 176.870 0.153 0.000 1.086 214 L CA 1.361 56.298 54.840 0.162 0.000 0.760 214 L CB -0.415 41.773 42.059 0.214 0.000 0.910 214 L HN 0.201 nan 8.230 nan 0.000 0.437 215 K N -0.269 120.220 120.400 0.150 0.000 2.147 215 K HA -0.221 4.095 4.320 -0.008 0.000 0.205 215 K C 2.179 178.896 176.600 0.194 0.000 1.049 215 K CA 1.272 57.650 56.287 0.152 0.000 0.936 215 K CB -0.089 32.488 32.500 0.130 0.000 0.722 215 K HN 0.075 nan 8.250 nan 0.000 0.446 216 F N 1.682 121.649 119.950 0.028 0.000 2.186 216 F HA -0.076 4.446 4.527 -0.008 0.000 0.299 216 F C 1.631 177.448 175.800 0.029 0.000 1.090 216 F CA 0.997 59.009 58.000 0.020 0.000 1.307 216 F CB -0.153 38.849 39.000 0.003 0.000 1.019 216 F HN -0.038 nan 8.300 nan 0.000 0.489 217 I N 0.048 120.607 120.570 -0.018 0.000 2.252 217 I HA -0.214 3.952 4.170 -0.008 0.000 0.245 217 I C 0.604 176.695 176.117 -0.044 0.000 1.102 217 I CA 0.586 61.834 61.300 -0.087 0.000 1.385 217 I CB -0.510 37.489 38.000 -0.003 0.000 1.064 217 I HN -0.181 nan 8.210 nan 0.000 0.414 218 L N 3.052 124.295 121.223 0.032 0.000 2.407 218 L HA 0.162 4.497 4.340 -0.008 0.000 0.282 218 L C -0.135 176.757 176.870 0.037 0.000 1.110 218 L CA 0.261 55.135 54.840 0.057 0.000 0.863 218 L CB -0.070 42.056 42.059 0.112 0.000 1.207 218 L HN 0.306 nan 8.230 nan 0.000 0.454 219 Q N 0.000 119.807 119.800 0.012 0.000 2.315 219 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 219 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 219 Q CB 0.000 28.702 28.738 -0.059 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481