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 2zdo_1_B DATA FIRST_RESID 0 DATA SEQUENCE TMKFMAEARL TLTKGTAKDI IERFYTRHGI ETLEGFDGMF VTQTLEQEDF DATA SEQUENCE DEVKILTVWK SKQAFTDWLK SDVFKAAHKH VRSKNEDESS PIINNKVITY DATA SEQUENCE DIGYSYMK 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.707 174.700 0.012 0.000 1.109 0 T CA 0.000 62.102 62.100 0.003 0.000 1.349 0 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 1 M N 2.510 122.106 119.600 -0.007 0.000 2.152 1 M HA 0.430 4.906 4.480 -0.008 0.000 0.354 1 M C 0.267 176.599 176.300 0.053 0.000 1.173 1 M CA 0.067 55.369 55.300 0.004 0.000 1.110 1 M CB 0.907 33.474 32.600 -0.055 0.000 1.366 1 M HN 0.033 nan 8.290 nan 0.000 0.415 2 K N 1.502 121.984 120.400 0.137 0.000 2.412 2 K HA 0.273 4.589 4.320 -0.008 0.000 0.202 2 K C -0.573 176.198 176.600 0.285 0.000 1.102 2 K CA 0.227 56.617 56.287 0.171 0.000 1.027 2 K CB 1.217 33.812 32.500 0.159 0.000 0.931 2 K HN 0.449 nan 8.250 nan 0.000 0.557 3 F N 1.257 121.293 119.950 0.145 0.000 2.608 3 F HA 0.478 5.000 4.527 -0.007 0.000 0.309 3 F C -1.688 174.259 175.800 0.244 0.000 1.103 3 F CA -0.981 57.126 58.000 0.177 0.000 0.954 3 F CB 1.804 40.908 39.000 0.174 0.000 1.267 3 F HN -0.279 nan 8.300 nan 0.000 0.444 4 M N 5.385 124.683 119.600 -0.503 0.000 2.395 4 M HA 0.826 5.301 4.480 -0.008 0.000 0.307 4 M C -1.882 174.107 176.300 -0.518 0.000 1.091 4 M CA -0.533 54.614 55.300 -0.254 0.000 0.919 4 M CB 1.875 34.378 32.600 -0.162 0.000 1.662 4 M HN 0.812 nan 8.290 nan 0.000 0.440 5 A N 3.714 126.409 122.820 -0.208 0.000 2.343 5 A HA 0.652 4.967 4.320 -0.008 0.000 0.316 5 A C -1.281 176.333 177.584 0.051 0.000 1.104 5 A CA -0.575 51.284 52.037 -0.297 0.000 0.768 5 A CB 1.288 19.728 19.000 -0.934 0.000 1.213 5 A HN 0.860 nan 8.150 nan 0.000 0.456 6 E N 2.038 122.305 120.200 0.112 0.000 2.187 6 E HA 0.647 4.992 4.350 -0.008 0.000 0.268 6 E C -0.763 175.949 176.600 0.186 0.000 0.896 6 E CA -0.781 55.724 56.400 0.176 0.000 0.766 6 E CB 1.727 31.566 29.700 0.232 0.000 1.142 6 E HN 0.790 nan 8.360 nan 0.000 0.408 7 A N 5.269 128.217 122.820 0.213 0.000 2.271 7 A HA 0.399 4.715 4.320 -0.008 0.000 0.317 7 A C -0.394 177.279 177.584 0.148 0.000 1.245 7 A CA -0.681 51.482 52.037 0.211 0.000 0.857 7 A CB 0.663 19.839 19.000 0.293 0.000 1.175 7 A HN 0.671 nan 8.150 nan 0.000 0.512 8 R N 3.871 124.440 120.500 0.116 0.000 2.229 8 R HA 0.537 4.873 4.340 -0.008 0.000 0.332 8 R C -1.453 174.892 176.300 0.076 0.000 0.989 8 R CA -0.362 55.789 56.100 0.084 0.000 0.842 8 R CB 0.400 30.741 30.300 0.068 0.000 1.119 8 R HN 0.746 nan 8.270 nan 0.000 0.456 9 L N 3.977 125.246 121.223 0.076 0.000 2.296 9 L HA 0.391 4.727 4.340 -0.008 0.000 0.286 9 L C -0.104 176.790 176.870 0.040 0.000 1.023 9 L CA -0.736 54.146 54.840 0.070 0.000 0.812 9 L CB 2.058 44.181 42.059 0.107 0.000 1.223 9 L HN 0.591 nan 8.230 nan 0.000 0.421 10 T N 4.850 119.399 114.554 -0.008 0.000 2.749 10 T HA 0.640 4.985 4.350 -0.008 0.000 0.287 10 T C -0.096 174.571 174.700 -0.055 0.000 0.970 10 T CA -0.342 61.719 62.100 -0.064 0.000 0.980 10 T CB 0.919 69.656 68.868 -0.219 0.000 0.924 10 T HN 0.287 nan 8.240 nan 0.000 0.456 11 L N 1.906 123.154 121.223 0.041 0.000 2.354 11 L HA 0.504 4.839 4.340 -0.008 0.000 0.264 11 L C 0.535 177.537 176.870 0.221 0.000 1.008 11 L CA -1.287 53.612 54.840 0.100 0.000 0.819 11 L CB 1.700 43.826 42.059 0.113 0.000 1.339 11 L HN 0.483 nan 8.230 nan 0.000 0.420 12 T N 1.123 115.800 114.554 0.205 0.000 2.905 12 T HA -0.035 4.311 4.350 -0.008 0.000 0.299 12 T C 0.214 175.024 174.700 0.183 0.000 1.024 12 T CA 0.133 62.378 62.100 0.242 0.000 1.151 12 T CB 0.116 69.075 68.868 0.152 0.000 0.987 12 T HN 0.412 nan 8.240 nan 0.000 0.535 13 K N 2.067 122.561 120.400 0.156 0.000 2.511 13 K HA 0.207 4.522 4.320 -0.008 0.000 0.280 13 K C 1.371 178.009 176.600 0.064 0.000 1.008 13 K CA 1.178 57.514 56.287 0.083 0.000 1.050 13 K CB -0.410 32.092 32.500 0.003 0.000 0.889 13 K HN 0.856 nan 8.250 nan 0.000 0.484 14 G N 2.312 111.149 108.800 0.062 0.000 2.175 14 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.244 14 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.244 14 G C 0.587 175.524 174.900 0.061 0.000 0.982 14 G CA 0.615 45.746 45.100 0.052 0.000 0.641 14 G HN 0.802 nan 8.290 nan 0.000 0.527 15 T N -2.478 112.122 114.554 0.076 0.000 3.069 15 T HA 0.645 4.990 4.350 -0.008 0.000 0.252 15 T C 2.296 177.050 174.700 0.091 0.000 1.053 15 T CA 1.334 63.482 62.100 0.079 0.000 0.964 15 T CB 0.494 69.412 68.868 0.083 0.000 1.005 15 T HN 1.309 nan 8.240 nan 0.000 0.532 16 A N 2.822 125.697 122.820 0.093 0.000 1.883 16 A HA -0.119 4.197 4.320 -0.008 0.000 0.217 16 A C 2.350 179.999 177.584 0.109 0.000 1.186 16 A CA 2.007 54.105 52.037 0.101 0.000 0.624 16 A CB -0.792 18.260 19.000 0.087 0.000 0.822 16 A HN 0.570 nan 8.150 nan 0.000 0.444 17 K N -0.444 120.012 120.400 0.093 0.000 2.074 17 K HA -0.280 4.035 4.320 -0.008 0.000 0.209 17 K C 1.779 178.446 176.600 0.112 0.000 1.048 17 K CA 2.116 58.462 56.287 0.098 0.000 0.926 17 K CB -0.292 32.252 32.500 0.074 0.000 0.713 17 K HN 0.462 nan 8.250 nan 0.000 0.444 18 D N 0.322 120.780 120.400 0.096 0.000 2.117 18 D HA -0.153 4.483 4.640 -0.008 0.000 0.197 18 D C 1.847 178.218 176.300 0.117 0.000 0.987 18 D CA 1.000 55.054 54.000 0.089 0.000 0.829 18 D CB 0.073 40.913 40.800 0.067 0.000 0.961 18 D HN 0.178 nan 8.370 nan 0.000 0.460 19 I N 0.587 121.244 120.570 0.146 0.000 2.252 19 I HA -0.164 4.001 4.170 -0.008 0.000 0.245 19 I C 2.442 178.759 176.117 0.334 0.000 1.102 19 I CA 0.751 62.172 61.300 0.202 0.000 1.385 19 I CB -0.816 37.316 38.000 0.220 0.000 1.064 19 I HN 0.187 nan 8.210 nan 0.000 0.414 20 I N 0.706 121.461 120.570 0.309 0.000 2.226 20 I HA -0.281 3.885 4.170 -0.008 0.000 0.245 20 I C 2.313 178.690 176.117 0.433 0.000 1.100 20 I CA 1.253 62.776 61.300 0.372 0.000 1.374 20 I CB -0.326 37.797 38.000 0.205 0.000 1.057 20 I HN 0.248 nan 8.210 nan 0.000 0.413 21 E N 0.537 120.929 120.200 0.319 0.000 2.267 21 E HA -0.219 4.126 4.350 -0.008 0.000 0.197 21 E C 2.194 178.978 176.600 0.306 0.000 0.998 21 E CA 0.724 57.327 56.400 0.337 0.000 0.830 21 E CB -0.059 29.730 29.700 0.148 0.000 0.751 21 E HN 0.453 nan 8.360 nan 0.000 0.491 22 R N -0.255 120.345 120.500 0.168 0.000 2.152 22 R HA -0.110 4.226 4.340 -0.008 0.000 0.232 22 R C 1.614 177.852 176.300 -0.104 0.000 1.117 22 R CA 0.927 57.012 56.100 -0.026 0.000 0.981 22 R CB -0.185 29.996 30.300 -0.198 0.000 0.870 22 R HN 0.182 nan 8.270 nan 0.000 0.451 23 F N -1.135 118.881 119.950 0.110 0.000 2.661 23 F HA -0.021 4.501 4.527 -0.008 0.000 0.298 23 F C 1.374 177.136 175.800 -0.064 0.000 1.137 23 F CA 0.478 58.485 58.000 0.011 0.000 1.454 23 F CB -0.178 38.803 39.000 -0.032 0.000 1.103 23 F HN -0.036 nan 8.300 nan 0.000 0.577 24 Y N -0.043 120.314 120.300 0.094 0.000 2.403 24 Y HA -0.116 4.429 4.550 -0.008 0.000 0.291 24 Y C 1.156 177.027 175.900 -0.049 0.000 1.143 24 Y CA 0.781 58.895 58.100 0.023 0.000 1.257 24 Y CB -0.710 37.759 38.460 0.015 0.000 0.984 24 Y HN -0.259 nan 8.280 nan 0.000 0.550 25 T N 3.028 117.600 114.554 0.031 0.000 2.733 25 T HA 0.257 4.603 4.350 -0.008 0.000 0.294 25 T C 0.125 174.595 174.700 -0.382 0.000 0.956 25 T CA -0.848 61.162 62.100 -0.151 0.000 0.987 25 T CB 0.527 69.296 68.868 -0.165 0.000 0.920 25 T HN -0.054 nan 8.240 nan 0.000 0.470 26 R N 2.133 122.444 120.500 -0.314 0.000 2.594 26 R HA 0.181 4.516 4.340 -0.008 0.000 0.272 26 R C 0.548 176.527 176.300 -0.534 0.000 1.074 26 R CA -0.139 55.768 56.100 -0.322 0.000 1.105 26 R CB 0.348 30.555 30.300 -0.155 0.000 1.008 26 R HN 0.710 nan 8.270 nan 0.000 0.472 27 H N -0.219 118.829 119.070 -0.037 0.000 2.916 27 H HA 0.198 4.750 4.556 -0.007 0.000 0.262 27 H C 0.975 176.317 175.328 0.023 0.000 1.178 27 H CA 0.547 56.583 56.048 -0.020 0.000 1.090 27 H CB 1.269 31.000 29.762 -0.050 0.000 1.657 27 H HN 0.947 nan 8.280 nan 0.000 0.601 28 G N 1.179 110.022 108.800 0.071 0.000 2.229 28 G HA2 -0.249 3.707 3.960 -0.008 0.000 0.189 28 G HA3 -0.249 3.707 3.960 -0.008 0.000 0.189 28 G C 1.126 176.053 174.900 0.045 0.000 1.000 28 G CA 0.188 45.332 45.100 0.073 0.000 0.663 28 G HN 0.397 nan 8.290 nan 0.000 0.493 29 I N 1.640 122.186 120.570 -0.041 0.000 2.315 29 I HA -0.188 3.977 4.170 -0.008 0.000 0.251 29 I C 2.768 178.597 176.117 -0.481 0.000 1.125 29 I CA 2.464 63.540 61.300 -0.373 0.000 1.392 29 I CB 0.041 37.520 38.000 -0.868 0.000 1.065 29 I HN 0.476 nan 8.210 nan 0.000 0.424 30 E N 0.495 120.519 120.200 -0.293 0.000 2.265 30 E HA -0.256 4.089 4.350 -0.008 0.000 0.196 30 E C 1.751 178.373 176.600 0.037 0.000 0.996 30 E CA 1.802 58.166 56.400 -0.060 0.000 0.832 30 E CB -0.979 28.712 29.700 -0.015 0.000 0.756 30 E HN 0.651 nan 8.360 nan 0.000 0.491 31 T N -0.963 113.608 114.554 0.028 0.000 3.085 31 T HA 0.071 4.416 4.350 -0.008 0.000 0.263 31 T C 0.843 175.605 174.700 0.104 0.000 1.127 31 T CA -0.179 61.961 62.100 0.067 0.000 1.103 31 T CB -0.204 68.706 68.868 0.069 0.000 0.921 31 T HN -0.048 nan 8.240 nan 0.000 0.510 32 L N 2.716 124.021 121.223 0.135 0.000 2.313 32 L HA 0.328 4.663 4.340 -0.008 0.000 0.282 32 L C 1.704 178.703 176.870 0.215 0.000 1.092 32 L CA -0.055 54.909 54.840 0.208 0.000 0.831 32 L CB 0.839 43.089 42.059 0.318 0.000 1.159 32 L HN 0.111 nan 8.230 nan 0.000 0.442 33 E N 2.891 123.194 120.200 0.171 0.000 2.118 33 E HA -0.191 4.154 4.350 -0.008 0.000 0.195 33 E C 1.680 178.380 176.600 0.167 0.000 0.992 33 E CA 1.462 57.944 56.400 0.137 0.000 0.804 33 E CB 0.257 30.019 29.700 0.104 0.000 0.741 33 E HN 0.880 nan 8.360 nan 0.000 0.458 34 G N 0.013 108.965 108.800 0.252 0.000 2.650 34 G HA2 -0.147 3.808 3.960 -0.008 0.000 0.214 34 G HA3 -0.147 3.808 3.960 -0.008 0.000 0.214 34 G C 0.447 175.602 174.900 0.425 0.000 1.136 34 G CA -0.297 45.000 45.100 0.328 0.000 0.789 34 G HN 0.203 nan 8.290 nan 0.000 0.536 35 F N 1.373 121.399 119.950 0.126 0.000 2.420 35 F HA 0.401 4.923 4.527 -0.007 0.000 0.352 35 F C 0.462 176.095 175.800 -0.279 0.000 1.108 35 F CA -1.290 56.523 58.000 -0.313 0.000 1.162 35 F CB 1.388 40.090 39.000 -0.496 0.000 1.118 35 F HN -0.103 nan 8.300 nan 0.000 0.510 36 D N 3.149 122.863 120.400 -1.144 0.000 2.431 36 D HA 0.300 4.935 4.640 -0.008 0.000 0.227 36 D C 0.738 176.348 176.300 -1.150 0.000 1.030 36 D CA 0.904 54.389 54.000 -0.859 0.000 0.897 36 D CB 0.812 41.328 40.800 -0.473 0.000 1.058 36 D HN 0.703 nan 8.370 nan 0.000 0.500 37 G N 0.367 108.094 108.800 -1.789 0.000 2.316 37 G HA2 0.466 4.421 3.960 -0.008 0.000 0.296 37 G HA3 0.466 4.421 3.960 -0.008 0.000 0.296 37 G C -1.625 172.823 174.900 -0.752 0.000 1.399 37 G CA -0.484 43.944 45.100 -1.120 0.000 0.833 37 G HN 0.035 nan 8.290 nan 0.000 0.565 38 M N -1.304 117.989 119.600 -0.513 0.000 2.520 38 M HA 0.869 5.344 4.480 -0.008 0.000 0.280 38 M C -2.127 173.824 176.300 -0.582 0.000 1.232 38 M CA -0.886 54.233 55.300 -0.301 0.000 0.892 38 M CB 2.426 35.020 32.600 -0.011 0.000 1.728 38 M HN 0.423 nan 8.290 nan 0.000 0.475 39 F N 0.565 120.438 119.950 -0.129 0.000 2.569 39 F HA 0.749 5.271 4.527 -0.008 0.000 0.312 39 F C -0.841 174.850 175.800 -0.181 0.000 1.109 39 F CA -0.877 57.036 58.000 -0.146 0.000 0.919 39 F CB 2.600 41.519 39.000 -0.134 0.000 1.211 39 F HN 0.379 nan 8.300 nan 0.000 0.446 40 V N 1.846 121.736 119.914 -0.041 0.000 2.407 40 V HA 0.636 4.751 4.120 -0.008 0.000 0.291 40 V C -0.329 175.720 176.094 -0.075 0.000 1.018 40 V CA -0.669 61.521 62.300 -0.183 0.000 0.842 40 V CB 1.691 33.253 31.823 -0.435 0.000 0.996 40 V HN 0.859 nan 8.190 nan 0.000 0.426 41 T N 1.679 116.199 114.554 -0.056 0.000 2.924 41 T HA 0.691 5.036 4.350 -0.008 0.000 0.291 41 T C -0.794 173.898 174.700 -0.014 0.000 1.045 41 T CA -0.748 61.337 62.100 -0.026 0.000 1.015 41 T CB 2.319 71.165 68.868 -0.036 0.000 1.103 41 T HN 0.599 nan 8.240 nan 0.000 0.496 42 Q N 1.119 120.920 119.800 0.003 0.000 2.331 42 Q HA 0.410 4.746 4.340 -0.008 0.000 0.267 42 Q C -0.959 175.049 176.000 0.015 0.000 1.006 42 Q CA -0.631 55.183 55.803 0.019 0.000 0.818 42 Q CB 1.527 30.285 28.738 0.033 0.000 1.276 42 Q HN 0.831 nan 8.270 nan 0.000 0.450 43 T N 4.300 118.867 114.554 0.021 0.000 2.870 43 T HA 0.221 4.567 4.350 -0.008 0.000 0.300 43 T C 0.319 175.031 174.700 0.021 0.000 0.989 43 T CA -0.105 62.005 62.100 0.018 0.000 1.139 43 T CB 0.139 69.023 68.868 0.026 0.000 0.920 43 T HN 0.457 nan 8.240 nan 0.000 0.537 44 L N 3.138 124.368 121.223 0.012 0.000 2.436 44 L HA 0.264 4.600 4.340 -0.008 0.000 0.265 44 L C 1.066 177.945 176.870 0.015 0.000 1.168 44 L CA -0.232 54.615 54.840 0.013 0.000 0.815 44 L CB 0.136 42.198 42.059 0.005 0.000 1.109 44 L HN 0.802 nan 8.230 nan 0.000 0.462 45 E N 0.212 120.422 120.200 0.016 0.000 2.553 45 E HA -0.172 4.173 4.350 -0.008 0.000 0.264 45 E C -0.812 175.800 176.600 0.021 0.000 1.068 45 E CA 0.032 56.441 56.400 0.015 0.000 0.774 45 E CB -0.771 28.935 29.700 0.010 0.000 1.349 45 E HN 0.458 nan 8.360 nan 0.000 0.404 46 Q N 0.284 120.102 119.800 0.029 0.000 2.256 46 Q HA 0.173 4.509 4.340 -0.008 0.000 0.254 46 Q C 1.058 177.072 176.000 0.023 0.000 0.916 46 Q CA -0.054 55.773 55.803 0.040 0.000 0.932 46 Q CB 1.366 30.144 28.738 0.066 0.000 1.207 46 Q HN 0.135 nan 8.270 nan 0.000 0.426 47 E N 1.632 121.840 120.200 0.013 0.000 2.022 47 E HA -0.079 4.267 4.350 -0.008 0.000 0.190 47 E C 0.684 177.235 176.600 -0.082 0.000 0.973 47 E CA 0.980 57.365 56.400 -0.025 0.000 0.816 47 E CB 0.273 29.959 29.700 -0.025 0.000 0.781 47 E HN 0.519 nan 8.360 nan 0.000 0.456 48 D N -0.793 119.524 120.400 -0.138 0.000 2.213 48 D HA 0.074 4.709 4.640 -0.008 0.000 0.205 48 D C 0.121 176.011 176.300 -0.683 0.000 0.961 48 D CA 0.609 54.348 54.000 -0.435 0.000 0.853 48 D CB 0.309 40.775 40.800 -0.556 0.000 0.967 48 D HN -0.007 nan 8.370 nan 0.000 0.496 49 F N 0.208 120.171 119.950 0.023 0.000 2.629 49 F HA 0.292 4.814 4.527 -0.007 0.000 0.316 49 F C 0.064 175.881 175.800 0.029 0.000 1.081 49 F CA -1.248 56.768 58.000 0.027 0.000 0.954 49 F CB 1.221 40.239 39.000 0.030 0.000 1.337 49 F HN -0.429 nan 8.300 nan 0.000 0.474 50 D N 0.770 121.318 120.400 0.247 0.000 2.264 50 D HA 0.256 4.892 4.640 -0.008 0.000 0.249 50 D C -0.783 175.603 176.300 0.144 0.000 1.070 50 D CA -0.112 53.979 54.000 0.152 0.000 0.912 50 D CB 1.399 42.272 40.800 0.121 0.000 1.193 50 D HN 0.530 nan 8.370 nan 0.000 0.427 51 E N 0.883 121.143 120.200 0.101 0.000 2.218 51 E HA 0.465 4.810 4.350 -0.008 0.000 0.263 51 E C -1.642 174.994 176.600 0.060 0.000 0.879 51 E CA -0.703 55.744 56.400 0.078 0.000 0.762 51 E CB 1.381 31.122 29.700 0.070 0.000 1.166 51 E HN 0.051 nan 8.360 nan 0.000 0.415 52 V N 4.822 124.771 119.914 0.058 0.000 2.495 52 V HA 0.399 4.514 4.120 -0.008 0.000 0.298 52 V C -0.517 175.594 176.094 0.028 0.000 1.031 52 V CA -0.742 61.581 62.300 0.039 0.000 0.871 52 V CB 1.847 33.705 31.823 0.058 0.000 0.988 52 V HN 0.631 nan 8.190 nan 0.000 0.432 53 K N 5.087 125.487 120.400 0.000 0.000 2.221 53 K HA 0.681 4.997 4.320 -0.008 0.000 0.258 53 K C -1.192 175.387 176.600 -0.035 0.000 0.944 53 K CA -0.556 55.737 56.287 0.009 0.000 0.823 53 K CB 2.349 34.857 32.500 0.014 0.000 1.113 53 K HN 0.510 nan 8.250 nan 0.000 0.431 54 I N 4.588 125.158 120.570 0.001 0.000 2.328 54 I HA 0.255 4.421 4.170 -0.008 0.000 0.287 54 I C -0.584 175.581 176.117 0.080 0.000 1.012 54 I CA -0.582 60.699 61.300 -0.033 0.000 1.195 54 I CB 0.663 38.666 38.000 0.006 0.000 1.350 54 I HN 0.290 nan 8.210 nan 0.000 0.464 55 L N 6.511 127.778 121.223 0.072 0.000 2.296 55 L HA 0.597 4.932 4.340 -0.008 0.000 0.286 55 L C 0.098 177.041 176.870 0.122 0.000 1.023 55 L CA -0.491 54.412 54.840 0.105 0.000 0.812 55 L CB 1.625 43.735 42.059 0.086 0.000 1.223 55 L HN 0.596 nan 8.230 nan 0.000 0.421 56 T N 0.026 114.664 114.554 0.140 0.000 2.841 56 T HA 0.718 5.064 4.350 -0.008 0.000 0.283 56 T C -0.512 174.149 174.700 -0.065 0.000 1.000 56 T CA -0.739 61.399 62.100 0.064 0.000 0.977 56 T CB 2.092 71.132 68.868 0.286 0.000 0.979 56 T HN 0.163 nan 8.240 nan 0.000 0.446 57 V N 2.913 122.579 119.914 -0.413 0.000 2.495 57 V HA 0.683 4.799 4.120 -0.008 0.000 0.298 57 V C -1.110 174.675 176.094 -0.516 0.000 1.031 57 V CA -0.822 61.298 62.300 -0.299 0.000 0.871 57 V CB 1.124 32.798 31.823 -0.248 0.000 0.988 57 V HN 0.986 nan 8.190 nan 0.000 0.432 58 W N 2.450 123.802 121.300 0.088 0.000 3.031 58 W HA 0.555 5.212 4.660 -0.006 0.000 0.337 58 W C 0.975 177.570 176.519 0.126 0.000 1.187 58 W CA -0.880 56.560 57.345 0.157 0.000 1.166 58 W CB 1.883 31.561 29.460 0.363 0.000 1.437 58 W HN 0.358 nan 8.180 nan 0.000 0.551 59 K N 0.696 121.301 120.400 0.342 0.000 2.288 59 K HA 0.007 4.323 4.320 -0.008 0.000 0.201 59 K C 0.408 177.131 176.600 0.205 0.000 1.048 59 K CA 1.056 57.468 56.287 0.208 0.000 0.956 59 K CB 0.119 32.710 32.500 0.151 0.000 0.746 59 K HN 0.404 nan 8.250 nan 0.000 0.461 60 S N -1.371 114.471 115.700 0.237 0.000 2.567 60 S HA 0.200 4.665 4.470 -0.008 0.000 0.270 60 S C 0.192 174.671 174.600 -0.202 0.000 1.152 60 S CA -1.077 57.165 58.200 0.070 0.000 0.835 60 S CB 1.955 65.166 63.200 0.018 0.000 1.115 60 S HN 0.061 nan 8.310 nan 0.000 0.459 61 K N 0.455 120.511 120.400 -0.574 0.000 2.074 61 K HA -0.233 4.082 4.320 -0.008 0.000 0.209 61 K C 1.985 178.218 176.600 -0.613 0.000 1.048 61 K CA 2.168 57.700 56.287 -1.258 0.000 0.926 61 K CB -0.358 31.631 32.500 -0.851 0.000 0.713 61 K HN 0.601 nan 8.250 nan 0.000 0.444 62 Q N 0.498 120.109 119.800 -0.314 0.000 2.135 62 Q HA -0.119 4.216 4.340 -0.008 0.000 0.204 62 Q C 1.755 177.650 176.000 -0.175 0.000 0.981 62 Q CA 2.042 57.728 55.803 -0.195 0.000 0.856 62 Q CB -0.412 28.263 28.738 -0.104 0.000 0.902 62 Q HN 0.431 nan 8.270 nan 0.000 0.425 63 A N -0.414 122.335 122.820 -0.118 0.000 1.902 63 A HA -0.163 4.153 4.320 -0.008 0.000 0.217 63 A C 1.984 179.349 177.584 -0.366 0.000 1.181 63 A CA 1.502 53.524 52.037 -0.025 0.000 0.623 63 A CB -1.001 18.175 19.000 0.293 0.000 0.818 63 A HN 0.586 nan 8.150 nan 0.000 0.443 64 F N 1.990 121.381 119.950 -0.931 0.000 2.146 64 F HA -0.148 4.375 4.527 -0.006 0.000 0.298 64 F C 2.649 178.169 175.800 -0.466 0.000 1.096 64 F CA 2.368 59.625 58.000 -1.238 0.000 1.275 64 F CB -0.775 37.593 39.000 -1.053 0.000 1.008 64 F HN 0.319 nan 8.300 nan 0.000 0.480 65 T N -2.428 111.811 114.554 -0.526 0.000 2.867 65 T HA -0.154 4.192 4.350 -0.008 0.000 0.268 65 T C 1.623 176.075 174.700 -0.413 0.000 1.057 65 T CA 1.442 63.238 62.100 -0.506 0.000 1.136 65 T CB -0.660 68.041 68.868 -0.279 0.000 0.874 65 T HN 0.196 nan 8.240 nan 0.000 0.466 66 D N 0.258 120.493 120.400 -0.275 0.000 2.117 66 D HA -0.041 4.595 4.640 -0.008 0.000 0.197 66 D C 1.444 177.670 176.300 -0.124 0.000 0.987 66 D CA 0.822 54.726 54.000 -0.161 0.000 0.829 66 D CB -0.603 40.160 40.800 -0.061 0.000 0.961 66 D HN 0.567 nan 8.370 nan 0.000 0.460 67 W N 1.811 122.933 121.300 -0.297 0.000 2.335 67 W HA -0.150 4.507 4.660 -0.005 0.000 0.311 67 W C 1.985 178.338 176.519 -0.277 0.000 1.213 67 W CA 1.222 58.474 57.345 -0.155 0.000 1.274 67 W CB -0.623 28.832 29.460 -0.009 0.000 1.148 67 W HN -0.071 nan 8.180 nan 0.000 0.498 68 L N 0.489 121.249 121.223 -0.772 0.000 2.129 68 L HA -0.254 4.082 4.340 -0.008 0.000 0.212 68 L C 2.059 178.327 176.870 -1.003 0.000 1.087 68 L CA 1.781 55.838 54.840 -1.305 0.000 0.757 68 L CB -0.786 40.621 42.059 -1.086 0.000 0.896 68 L HN 0.002 nan 8.230 nan 0.000 0.434 69 K N -0.495 119.567 120.400 -0.562 0.000 2.404 69 K HA 0.058 4.373 4.320 -0.008 0.000 0.194 69 K C 0.865 177.330 176.600 -0.226 0.000 1.023 69 K CA -0.061 56.014 56.287 -0.354 0.000 1.094 69 K CB 0.273 32.623 32.500 -0.249 0.000 0.841 69 K HN 0.284 nan 8.250 nan 0.000 0.523 70 S N 0.204 115.778 115.700 -0.210 0.000 2.652 70 S HA 0.126 4.591 4.470 -0.008 0.000 0.270 70 S C 0.510 175.102 174.600 -0.013 0.000 1.243 70 S CA -0.766 57.400 58.200 -0.056 0.000 0.999 70 S CB 1.326 64.562 63.200 0.060 0.000 0.973 70 S HN -0.049 nan 8.310 nan 0.000 0.544 71 D N 0.753 121.167 120.400 0.023 0.000 2.144 71 D HA -0.112 4.524 4.640 -0.008 0.000 0.199 71 D C 2.065 178.401 176.300 0.060 0.000 0.984 71 D CA 1.574 55.592 54.000 0.031 0.000 0.834 71 D CB -0.676 40.142 40.800 0.029 0.000 0.955 71 D HN 0.538 nan 8.370 nan 0.000 0.465 72 V N -0.981 119.004 119.914 0.118 0.000 2.515 72 V HA -0.163 3.953 4.120 -0.008 0.000 0.250 72 V C 2.210 178.415 176.094 0.185 0.000 1.058 72 V CA 1.071 63.478 62.300 0.178 0.000 1.064 72 V CB -1.166 30.820 31.823 0.271 0.000 0.675 72 V HN 0.041 nan 8.190 nan 0.000 0.461 73 F N 1.747 121.641 119.950 -0.093 0.000 2.102 73 F HA -0.096 4.426 4.527 -0.008 0.000 0.298 73 F C 2.472 178.219 175.800 -0.090 0.000 1.105 73 F CA 2.288 60.089 58.000 -0.331 0.000 1.239 73 F CB -0.222 38.178 39.000 -1.000 0.000 0.991 73 F HN 0.017 nan 8.300 nan 0.000 0.474 74 K N 0.288 120.748 120.400 0.100 0.000 2.063 74 K HA -0.203 4.113 4.320 -0.008 0.000 0.208 74 K C 2.307 178.837 176.600 -0.117 0.000 1.048 74 K CA 1.332 57.627 56.287 0.014 0.000 0.928 74 K CB -0.626 31.882 32.500 0.013 0.000 0.713 74 K HN 0.393 nan 8.250 nan 0.000 0.442 75 A N 1.553 124.309 122.820 -0.107 0.000 1.877 75 A HA -0.130 4.186 4.320 -0.008 0.000 0.216 75 A C 2.400 179.763 177.584 -0.369 0.000 1.186 75 A CA 1.900 53.833 52.037 -0.172 0.000 0.620 75 A CB -0.730 18.237 19.000 -0.055 0.000 0.822 75 A HN 0.348 nan 8.150 nan 0.000 0.443 76 A N -0.984 121.596 122.820 -0.399 0.000 1.933 76 A HA -0.153 4.162 4.320 -0.008 0.000 0.218 76 A C 1.740 178.811 177.584 -0.856 0.000 1.175 76 A CA 1.852 53.423 52.037 -0.776 0.000 0.628 76 A CB -0.703 18.003 19.000 -0.490 0.000 0.814 76 A HN 0.703 nan 8.150 nan 0.000 0.444 77 H N -1.720 117.040 119.070 -0.517 0.000 2.520 77 H HA 0.220 4.772 4.556 -0.007 0.000 0.284 77 H C 1.551 176.691 175.328 -0.314 0.000 1.037 77 H CA 0.397 56.191 56.048 -0.424 0.000 1.168 77 H CB 0.355 29.785 29.762 -0.553 0.000 1.497 77 H HN 0.523 nan 8.280 nan 0.000 0.547 78 K N 0.506 120.715 120.400 -0.318 0.000 2.044 78 K HA -0.170 4.146 4.320 -0.008 0.000 0.210 78 K C 0.500 176.888 176.600 -0.352 0.000 1.049 78 K CA 1.391 57.444 56.287 -0.389 0.000 0.927 78 K CB 0.132 32.258 32.500 -0.623 0.000 0.713 78 K HN 0.448 nan 8.250 nan 0.000 0.443 79 H N -0.416 118.591 119.070 -0.104 0.000 2.507 79 H HA 0.180 4.732 4.556 -0.007 0.000 0.294 79 H C -0.694 174.597 175.328 -0.061 0.000 1.064 79 H CA -0.217 55.787 56.048 -0.074 0.000 1.138 79 H CB 0.181 29.897 29.762 -0.078 0.000 1.515 79 H HN -0.094 nan 8.280 nan 0.000 0.547 80 V N 2.343 122.265 119.914 0.014 0.000 2.385 80 V HA 0.251 4.367 4.120 -0.008 0.000 0.269 80 V C 0.372 176.492 176.094 0.044 0.000 1.043 80 V CA -0.320 61.996 62.300 0.027 0.000 0.906 80 V CB 0.857 32.703 31.823 0.039 0.000 0.995 80 V HN 0.260 nan 8.190 nan 0.000 0.467 81 R N 2.787 123.315 120.500 0.046 0.000 2.750 81 R HA 0.677 5.012 4.340 -0.008 0.000 0.281 81 R C -0.448 175.877 176.300 0.043 0.000 0.972 81 R CA -0.395 55.730 56.100 0.041 0.000 0.912 81 R CB 2.175 32.497 30.300 0.036 0.000 1.187 81 R HN 0.678 nan 8.270 nan 0.000 0.464 82 S N 0.776 116.499 115.700 0.038 0.000 2.713 82 S HA 0.180 4.646 4.470 -0.008 0.000 0.283 82 S C 0.902 175.518 174.600 0.026 0.000 1.161 82 S CA -0.875 57.345 58.200 0.034 0.000 0.999 82 S CB 1.573 64.790 63.200 0.030 0.000 1.039 82 S HN 0.613 nan 8.310 nan 0.000 0.548 83 K N 1.674 122.088 120.400 0.023 0.000 2.160 83 K HA -0.195 4.121 4.320 -0.008 0.000 0.206 83 K C 1.669 178.280 176.600 0.020 0.000 1.047 83 K CA 1.695 57.996 56.287 0.023 0.000 0.930 83 K CB -0.241 32.274 32.500 0.024 0.000 0.720 83 K HN 0.658 nan 8.250 nan 0.000 0.450 84 N N 0.493 119.202 118.700 0.015 0.000 2.381 84 N HA -0.187 4.548 4.740 -0.008 0.000 0.182 84 N C 0.703 176.222 175.510 0.014 0.000 1.025 84 N CA 1.461 54.519 53.050 0.013 0.000 0.888 84 N CB -0.043 38.450 38.487 0.010 0.000 0.965 84 N HN 0.443 nan 8.380 nan 0.000 0.438 85 E N -0.977 119.233 120.200 0.017 0.000 2.340 85 E HA 0.076 4.421 4.350 -0.008 0.000 0.198 85 E C -0.558 176.053 176.600 0.018 0.000 0.961 85 E CA 0.179 56.589 56.400 0.017 0.000 0.905 85 E CB 0.459 30.171 29.700 0.019 0.000 0.884 85 E HN 0.185 nan 8.360 nan 0.000 0.491 86 D N 0.162 120.574 120.400 0.020 0.000 2.478 86 D HA 0.072 4.708 4.640 -0.008 0.000 0.240 86 D C -0.039 176.274 176.300 0.022 0.000 1.364 86 D CA -0.141 53.871 54.000 0.019 0.000 0.987 86 D CB 1.106 41.919 40.800 0.021 0.000 1.328 86 D HN -0.132 nan 8.370 nan 0.000 0.584 87 E N 0.841 121.053 120.200 0.020 0.000 2.209 87 E HA -0.164 4.181 4.350 -0.008 0.000 0.196 87 E C 1.540 178.156 176.600 0.027 0.000 0.993 87 E CA 1.291 57.705 56.400 0.023 0.000 0.819 87 E CB 0.230 29.943 29.700 0.021 0.000 0.745 87 E HN 0.503 nan 8.360 nan 0.000 0.477 88 S N 0.193 115.907 115.700 0.023 0.000 2.522 88 S HA -0.020 4.446 4.470 -0.008 0.000 0.227 88 S C 1.106 175.724 174.600 0.030 0.000 0.986 88 S CA -0.106 58.109 58.200 0.025 0.000 0.929 88 S CB 0.226 63.437 63.200 0.018 0.000 0.769 88 S HN 0.044 nan 8.310 nan 0.000 0.529 89 S N 3.254 118.973 115.700 0.032 0.000 2.549 89 S HA 0.284 4.749 4.470 -0.008 0.000 0.279 89 S C -1.501 173.127 174.600 0.047 0.000 1.321 89 S CA -1.257 56.966 58.200 0.038 0.000 1.054 89 S CB 0.985 64.207 63.200 0.037 0.000 0.899 89 S HN 0.265 nan 8.310 nan 0.000 0.497 90 P HA 0.180 nan 4.420 nan 0.000 0.249 90 P C -0.053 177.285 177.300 0.063 0.000 1.229 90 P CA 0.090 63.231 63.100 0.069 0.000 0.788 90 P CB -0.092 31.654 31.700 0.077 0.000 1.072 91 I N 1.371 121.972 120.570 0.052 0.000 2.347 91 I HA 0.027 4.192 4.170 -0.008 0.000 0.294 91 I C 1.621 177.741 176.117 0.004 0.000 1.090 91 I CA -0.221 61.103 61.300 0.040 0.000 1.314 91 I CB 0.711 38.745 38.000 0.056 0.000 1.423 91 I HN -0.137 nan 8.210 nan 0.000 0.503 92 I N 4.578 125.121 120.570 -0.046 0.000 2.429 92 I HA 0.028 4.193 4.170 -0.008 0.000 0.247 92 I C 0.936 176.983 176.117 -0.117 0.000 1.099 92 I CA 1.062 62.289 61.300 -0.120 0.000 1.422 92 I CB -0.695 37.109 38.000 -0.327 0.000 1.112 92 I HN 0.611 nan 8.210 nan 0.000 0.430 93 N N 1.052 119.688 118.700 -0.107 0.000 2.591 93 N HA 0.246 4.982 4.740 -0.008 0.000 0.263 93 N C -1.647 173.850 175.510 -0.022 0.000 1.308 93 N CA -0.625 52.382 53.050 -0.072 0.000 0.837 93 N CB 1.676 40.095 38.487 -0.114 0.000 1.548 93 N HN 0.158 nan 8.380 nan 0.000 0.493 94 N N 0.589 119.292 118.700 0.006 0.000 2.264 94 N HA 0.462 5.198 4.740 -0.008 0.000 0.288 94 N C -1.532 174.002 175.510 0.040 0.000 1.094 94 N CA -0.555 52.520 53.050 0.041 0.000 0.817 94 N CB 2.406 40.936 38.487 0.071 0.000 1.604 94 N HN 0.405 nan 8.380 nan 0.000 0.473 95 K N 0.941 121.374 120.400 0.054 0.000 2.469 95 K HA 0.476 4.791 4.320 -0.008 0.000 0.254 95 K C -1.183 175.463 176.600 0.078 0.000 0.939 95 K CA -0.871 55.447 56.287 0.051 0.000 0.812 95 K CB 2.987 35.506 32.500 0.032 0.000 1.301 95 K HN 0.314 nan 8.250 nan 0.000 0.433 96 V N 3.705 123.666 119.914 0.078 0.000 2.459 96 V HA 0.482 4.597 4.120 -0.008 0.000 0.295 96 V C -0.529 175.584 176.094 0.031 0.000 1.029 96 V CA -0.790 61.570 62.300 0.101 0.000 0.874 96 V CB 1.221 33.139 31.823 0.159 0.000 0.985 96 V HN 0.570 nan 8.190 nan 0.000 0.438 97 I N 3.796 124.358 120.570 -0.013 0.000 2.582 97 I HA 0.661 4.827 4.170 -0.008 0.000 0.292 97 I C 0.191 176.110 176.117 -0.331 0.000 1.066 97 I CA -0.125 61.062 61.300 -0.187 0.000 1.053 97 I CB 2.575 40.453 38.000 -0.202 0.000 1.241 97 I HN 0.761 nan 8.210 nan 0.000 0.421 98 T N 1.040 115.293 114.554 -0.502 0.000 2.924 98 T HA 0.822 5.168 4.350 -0.008 0.000 0.291 98 T C -1.081 173.158 174.700 -0.769 0.000 1.045 98 T CA -0.822 60.950 62.100 -0.545 0.000 1.015 98 T CB 1.498 70.240 68.868 -0.210 0.000 1.103 98 T HN 0.362 nan 8.240 nan 0.000 0.496 99 Y N -0.919 119.099 120.300 -0.471 0.000 2.544 99 Y HA 0.452 4.998 4.550 -0.007 0.000 0.342 99 Y C -0.623 175.115 175.900 -0.270 0.000 1.062 99 Y CA -1.346 56.587 58.100 -0.278 0.000 1.023 99 Y CB 1.684 40.007 38.460 -0.229 0.000 1.308 99 Y HN 0.585 nan 8.280 nan 0.000 0.457 100 D N 2.428 122.895 120.400 0.111 0.000 2.304 100 D HA 0.329 4.964 4.640 -0.008 0.000 0.250 100 D C -0.367 175.995 176.300 0.104 0.000 1.107 100 D CA 0.131 54.219 54.000 0.146 0.000 0.885 100 D CB 1.323 42.212 40.800 0.147 0.000 1.192 100 D HN 0.390 nan 8.370 nan 0.000 0.436 101 I N 1.695 122.322 120.570 0.095 0.000 2.301 101 I HA 0.193 4.358 4.170 -0.008 0.000 0.292 101 I C 1.573 177.737 176.117 0.077 0.000 1.046 101 I CA -0.241 61.091 61.300 0.054 0.000 1.282 101 I CB 1.545 39.561 38.000 0.027 0.000 1.409 101 I HN 0.455 nan 8.210 nan 0.000 0.484 102 G N 5.793 114.645 108.800 0.088 0.000 2.603 102 G HA2 -0.073 3.883 3.960 -0.008 0.000 0.214 102 G HA3 -0.073 3.883 3.960 -0.008 0.000 0.214 102 G C -0.091 174.914 174.900 0.176 0.000 1.140 102 G CA 0.438 45.606 45.100 0.114 0.000 0.800 102 G HN 0.506 nan 8.290 nan 0.000 0.533 103 Y N 0.893 121.204 120.300 0.019 0.000 2.519 103 Y HA 0.502 5.047 4.550 -0.008 0.000 0.336 103 Y C -0.908 175.007 175.900 0.025 0.000 1.089 103 Y CA -1.369 56.744 58.100 0.022 0.000 1.025 103 Y CB 1.868 40.336 38.460 0.014 0.000 1.318 103 Y HN 0.155 nan 8.280 nan 0.000 0.452 104 S N 4.231 119.466 115.700 -0.776 0.000 2.541 104 S HA 0.725 5.190 4.470 -0.008 0.000 0.271 104 S C -2.108 172.123 174.600 -0.615 0.000 1.133 104 S CA -0.737 57.161 58.200 -0.503 0.000 0.876 104 S CB 2.399 65.461 63.200 -0.229 0.000 1.105 104 S HN 0.889 nan 8.310 nan 0.000 0.470 105 Y N 2.482 122.554 120.300 -0.380 0.000 2.323 105 Y HA 0.604 5.149 4.550 -0.008 0.000 0.322 105 Y C -1.963 173.884 175.900 -0.088 0.000 1.133 105 Y CA -1.135 56.838 58.100 -0.211 0.000 1.093 105 Y CB 1.522 39.945 38.460 -0.061 0.000 1.203 105 Y HN 0.794 nan 8.280 nan 0.000 0.427 106 M N 6.169 125.456 119.600 -0.522 0.000 2.149 106 M HA 0.369 4.845 4.480 -0.008 0.000 0.342 106 M C -0.012 175.863 176.300 -0.708 0.000 1.068 106 M CA -0.592 54.407 55.300 -0.502 0.000 0.991 106 M CB 1.529 33.986 32.600 -0.239 0.000 1.596 106 M HN 0.771 nan 8.290 nan 0.000 0.439 107 K N 0.000 119.990 120.400 -0.683 0.000 2.780 107 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 107 K CA 0.000 55.981 56.287 -0.509 0.000 0.838 107 K CB 0.000 32.351 32.500 -0.249 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543