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 3k9a_1_A DATA FIRST_RESID 13 DATA SEQUENCE GSGIVQQQSN LLRAIEAQQH LLQLTVWGIK QGGGGSEWER EISNYTDIIY DATA SEQUENCE RLIEESQNQQ EKNEQELLAL DKWASLWNWF DI 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 13 G C 0.000 174.889 174.900 -0.018 0.000 0.946 13 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 14 S N 1.130 116.818 115.700 -0.020 0.000 2.383 14 S HA 0.142 4.612 4.470 0.000 0.000 0.227 14 S C 2.446 177.038 174.600 -0.013 0.000 1.026 14 S CA 2.071 60.262 58.200 -0.016 0.000 0.981 14 S CB -0.701 62.489 63.200 -0.017 0.000 0.818 14 S HN 0.995 nan 8.310 nan 0.000 0.472 15 G N 2.864 111.655 108.800 -0.015 0.000 2.422 15 G HA2 -0.107 3.853 3.960 0.000 0.000 0.218 15 G HA3 -0.107 3.853 3.960 0.000 0.000 0.218 15 G C 1.531 176.426 174.900 -0.009 0.000 1.146 15 G CA 1.064 46.157 45.100 -0.012 0.000 0.769 15 G HN 0.745 nan 8.290 nan 0.000 0.547 16 I N -1.242 119.323 120.570 -0.009 0.000 2.333 16 I HA -0.008 4.162 4.170 0.000 0.000 0.246 16 I C 2.437 178.551 176.117 -0.006 0.000 1.106 16 I CA 0.567 61.863 61.300 -0.006 0.000 1.411 16 I CB -0.828 37.169 38.000 -0.006 0.000 1.082 16 I HN -0.023 nan 8.210 nan 0.000 0.420 17 V N 1.680 121.590 119.914 -0.006 0.000 2.407 17 V HA -0.277 3.843 4.120 0.000 0.000 0.248 17 V C 2.768 178.859 176.094 -0.005 0.000 1.055 17 V CA 2.383 64.680 62.300 -0.005 0.000 1.049 17 V CB -0.885 30.934 31.823 -0.006 0.000 0.662 17 V HN 0.496 nan 8.190 nan 0.000 0.455 18 Q N 0.469 120.266 119.800 -0.005 0.000 2.079 18 Q HA -0.249 4.092 4.340 0.000 0.000 0.200 18 Q C 2.169 178.167 176.000 -0.003 0.000 0.974 18 Q CA 2.212 58.013 55.803 -0.004 0.000 0.840 18 Q CB -0.472 28.262 28.738 -0.006 0.000 0.898 18 Q HN 0.646 nan 8.270 nan 0.000 0.430 19 Q N -0.110 119.688 119.800 -0.003 0.000 2.124 19 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 19 Q C 1.955 177.954 176.000 -0.002 0.000 0.977 19 Q CA 1.907 57.709 55.803 -0.003 0.000 0.850 19 Q CB -0.071 28.666 28.738 -0.003 0.000 0.901 19 Q HN 0.587 nan 8.270 nan 0.000 0.429 20 Q N -0.829 118.970 119.800 -0.003 0.000 2.119 20 Q HA -0.133 4.208 4.340 0.000 0.000 0.201 20 Q C 2.180 178.179 176.000 -0.001 0.000 0.972 20 Q CA 1.342 57.144 55.803 -0.002 0.000 0.847 20 Q CB -0.223 28.513 28.738 -0.003 0.000 0.903 20 Q HN 0.399 nan 8.270 nan 0.000 0.433 21 S N 0.943 116.642 115.700 -0.001 0.000 2.359 21 S HA -0.180 4.290 4.470 0.000 0.000 0.224 21 S C 1.646 176.247 174.600 0.002 0.000 1.035 21 S CA 1.424 59.624 58.200 0.001 0.000 1.018 21 S CB -0.159 63.042 63.200 0.001 0.000 0.876 21 S HN 0.346 nan 8.310 nan 0.000 0.448 22 N N 1.659 120.360 118.700 0.001 0.000 2.061 22 N HA -0.070 4.670 4.740 0.000 0.000 0.193 22 N C 1.817 177.326 175.510 -0.001 0.000 1.030 22 N CA 1.613 54.664 53.050 0.001 0.000 0.856 22 N CB -0.812 37.675 38.487 -0.000 0.000 1.023 22 N HN 0.436 nan 8.380 nan 0.000 0.424 23 L N 0.594 121.816 121.223 -0.003 0.000 2.017 23 L HA -0.085 4.256 4.340 0.000 0.000 0.208 23 L C 2.466 179.333 176.870 -0.005 0.000 1.073 23 L CA 0.689 55.525 54.840 -0.006 0.000 0.745 23 L CB -0.510 41.545 42.059 -0.007 0.000 0.894 23 L HN 0.168 nan 8.230 nan 0.000 0.432 24 L N -0.092 121.130 121.223 -0.002 0.000 2.012 24 L HA -0.264 4.076 4.340 0.000 0.000 0.210 24 L C 2.974 179.849 176.870 0.008 0.000 1.073 24 L CA 1.572 56.413 54.840 0.001 0.000 0.748 24 L CB -0.210 41.851 42.059 0.003 0.000 0.891 24 L HN 0.252 nan 8.230 nan 0.000 0.431 25 R N -0.678 119.830 120.500 0.013 0.000 2.081 25 R HA -0.170 4.171 4.340 0.000 0.000 0.235 25 R C 2.296 178.613 176.300 0.029 0.000 1.131 25 R CA 1.339 57.455 56.100 0.026 0.000 0.960 25 R CB -0.421 29.893 30.300 0.023 0.000 0.856 25 R HN 0.480 nan 8.270 nan 0.000 0.436 26 A N 1.517 124.343 122.820 0.010 0.000 1.877 26 A HA -0.185 4.135 4.320 0.000 0.000 0.216 26 A C 2.164 179.744 177.584 -0.007 0.000 1.186 26 A CA 1.713 53.748 52.037 -0.003 0.000 0.620 26 A CB -0.553 18.433 19.000 -0.023 0.000 0.822 26 A HN 0.442 nan 8.150 nan 0.000 0.443 27 I N -1.433 119.131 120.570 -0.011 0.000 2.394 27 I HA -0.136 4.034 4.170 0.000 0.000 0.251 27 I C 1.776 177.880 176.117 -0.022 0.000 1.136 27 I CA 2.106 63.393 61.300 -0.022 0.000 1.425 27 I CB -0.457 37.529 38.000 -0.024 0.000 1.079 27 I HN 0.369 nan 8.210 nan 0.000 0.425 28 E N 1.525 121.727 120.200 0.004 0.000 2.047 28 E HA -0.161 4.190 4.350 0.000 0.000 0.191 28 E C 2.378 179.030 176.600 0.086 0.000 0.987 28 E CA 1.291 57.702 56.400 0.019 0.000 0.799 28 E CB -0.328 29.412 29.700 0.068 0.000 0.752 28 E HN 0.696 nan 8.360 nan 0.000 0.449 29 A N 1.308 124.203 122.820 0.125 0.000 1.902 29 A HA -0.246 4.074 4.320 0.000 0.000 0.217 29 A C 2.055 179.651 177.584 0.021 0.000 1.181 29 A CA 1.366 53.505 52.037 0.170 0.000 0.623 29 A CB -0.442 18.659 19.000 0.170 0.000 0.818 29 A HN 0.176 nan 8.150 nan 0.000 0.443 30 Q N -1.356 118.434 119.800 -0.017 0.000 2.170 30 Q HA -0.239 4.101 4.340 0.000 0.000 0.203 30 Q C 2.262 178.206 176.000 -0.094 0.000 0.976 30 Q CA 1.551 57.319 55.803 -0.058 0.000 0.858 30 Q CB -0.125 28.579 28.738 -0.055 0.000 0.907 30 Q HN 0.743 nan 8.270 nan 0.000 0.433 31 Q N 0.176 119.905 119.800 -0.120 0.000 2.124 31 Q HA -0.185 4.156 4.340 0.000 0.000 0.202 31 Q C 1.239 177.076 176.000 -0.271 0.000 0.977 31 Q CA 1.781 57.474 55.803 -0.184 0.000 0.850 31 Q CB -0.108 28.497 28.738 -0.220 0.000 0.901 31 Q HN 0.536 nan 8.270 nan 0.000 0.429 32 H N -0.777 118.109 119.070 -0.306 0.000 2.357 32 H HA -0.026 4.530 4.556 0.000 0.000 0.301 32 H C 1.791 176.841 175.328 -0.464 0.000 1.082 32 H CA 1.571 57.302 56.048 -0.527 0.000 1.342 32 H CB 0.035 29.087 29.762 -1.183 0.000 1.389 32 H HN 0.179 nan 8.280 nan 0.000 0.511 33 L N -0.008 121.058 121.223 -0.262 0.000 2.046 33 L HA -0.210 4.130 4.340 0.000 0.000 0.208 33 L C 2.199 179.032 176.870 -0.061 0.000 1.077 33 L CA 1.019 55.773 54.840 -0.144 0.000 0.747 33 L CB -0.392 41.617 42.059 -0.083 0.000 0.896 33 L HN 0.331 nan 8.230 nan 0.000 0.432 34 L N -0.815 120.373 121.223 -0.059 0.000 2.012 34 L HA -0.270 4.071 4.340 0.000 0.000 0.210 34 L C 2.900 179.786 176.870 0.028 0.000 1.073 34 L CA 1.235 56.068 54.840 -0.011 0.000 0.748 34 L CB -0.431 41.609 42.059 -0.032 0.000 0.891 34 L HN 0.377 nan 8.230 nan 0.000 0.431 35 Q N -0.273 119.522 119.800 -0.009 0.000 2.096 35 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 35 Q C 2.332 178.430 176.000 0.163 0.000 0.982 35 Q CA 1.548 57.382 55.803 0.051 0.000 0.850 35 Q CB -0.460 28.272 28.738 -0.009 0.000 0.901 35 Q HN 0.530 nan 8.270 nan 0.000 0.422 36 L N -0.099 121.198 121.223 0.124 0.000 2.046 36 L HA -0.170 4.170 4.340 0.000 0.000 0.208 36 L C 2.578 179.769 176.870 0.535 0.000 1.077 36 L CA 1.412 56.406 54.840 0.257 0.000 0.747 36 L CB -0.591 41.462 42.059 -0.009 0.000 0.896 36 L HN 0.228 nan 8.230 nan 0.000 0.432 37 T N -0.932 113.825 114.554 0.338 0.000 2.777 37 T HA -0.128 4.222 4.350 0.000 0.000 0.266 37 T C 1.883 176.754 174.700 0.286 0.000 1.040 37 T CA 1.131 63.451 62.100 0.367 0.000 1.141 37 T CB 0.023 69.017 68.868 0.210 0.000 0.868 37 T HN 0.050 nan 8.240 nan 0.000 0.444 38 V N 1.183 121.230 119.914 0.221 0.000 2.295 38 V HA -0.135 3.985 4.120 0.000 0.000 0.246 38 V C 2.113 178.319 176.094 0.187 0.000 1.049 38 V CA 1.840 64.236 62.300 0.159 0.000 1.024 38 V CB -0.713 31.184 31.823 0.124 0.000 0.648 38 V HN 0.693 nan 8.190 nan 0.000 0.447 39 W N 1.400 122.761 121.300 0.102 0.000 2.318 39 W HA -0.189 4.471 4.660 0.000 0.000 0.313 39 W C 2.194 178.714 176.519 0.001 0.000 1.221 39 W CA 2.201 59.594 57.345 0.081 0.000 1.266 39 W CB -0.837 28.717 29.460 0.157 0.000 1.150 39 W HN 0.348 nan 8.180 nan 0.000 0.496 40 G N 1.648 110.624 108.800 0.294 0.000 2.446 40 G HA2 -0.351 3.609 3.960 0.000 0.000 0.217 40 G HA3 -0.351 3.609 3.960 0.000 0.000 0.217 40 G C 1.465 176.252 174.900 -0.189 0.000 1.168 40 G CA 1.916 46.933 45.100 -0.139 0.000 0.771 40 G HN 0.441 nan 8.290 nan 0.000 0.551 41 I N -0.791 119.740 120.570 -0.064 0.000 2.353 41 I HA 0.098 4.268 4.170 0.000 0.000 0.248 41 I C 2.378 178.412 176.117 -0.137 0.000 1.119 41 I CA 1.668 62.917 61.300 -0.085 0.000 1.417 41 I CB -0.249 37.737 38.000 -0.024 0.000 1.078 41 I HN 0.003 nan 8.210 nan 0.000 0.421 42 K N 0.116 120.415 120.400 -0.169 0.000 2.063 42 K HA -0.200 4.120 4.320 0.000 0.000 0.208 42 K C 2.090 178.504 176.600 -0.310 0.000 1.048 42 K CA 1.804 57.951 56.287 -0.234 0.000 0.928 42 K CB -0.224 32.102 32.500 -0.290 0.000 0.713 42 K HN 0.343 nan 8.250 nan 0.000 0.442 43 Q N -0.805 118.743 119.800 -0.421 0.000 2.444 43 Q HA 0.071 4.411 4.340 0.000 0.000 0.206 43 Q C 0.633 176.479 176.000 -0.256 0.000 0.948 43 Q CA 0.727 56.291 55.803 -0.398 0.000 0.946 43 Q CB 0.599 29.030 28.738 -0.512 0.000 1.027 43 Q HN 0.522 nan 8.270 nan 0.000 0.513 44 G N -1.109 107.558 108.800 -0.222 0.000 2.160 44 G HA2 -0.061 3.900 3.960 0.000 0.000 0.251 44 G HA3 -0.061 3.900 3.960 0.000 0.000 0.251 44 G C 0.403 175.186 174.900 -0.194 0.000 1.008 44 G CA 0.353 45.351 45.100 -0.170 0.000 0.724 44 G HN 0.867 nan 8.290 nan 0.000 0.514 45 G N -2.577 106.049 108.800 -0.290 0.000 2.340 45 G HA2 0.641 4.602 3.960 0.000 0.000 0.527 45 G HA3 0.641 4.602 3.960 0.000 0.000 0.527 45 G C -0.055 174.532 174.900 -0.522 0.000 1.381 45 G CA 0.561 45.425 45.100 -0.393 0.000 1.001 45 G HN 2.127 nan 8.290 nan 0.000 0.626 46 G N -0.878 107.489 108.800 -0.721 0.000 2.563 46 G HA2 0.885 4.845 3.960 0.000 0.000 0.302 46 G HA3 0.885 4.845 3.960 0.000 0.000 0.302 46 G C 0.495 175.388 174.900 -0.012 0.000 1.301 46 G CA 0.580 45.370 45.100 -0.517 0.000 0.965 46 G HN 1.557 nan 8.290 nan 0.000 0.480 47 G N -0.288 108.602 108.800 0.150 0.000 2.489 47 G HA2 0.373 4.333 3.960 0.000 0.000 0.271 47 G HA3 0.373 4.333 3.960 0.000 0.000 0.271 47 G C 1.595 176.641 174.900 0.242 0.000 1.427 47 G CA 0.819 46.018 45.100 0.166 0.000 1.057 47 G HN 1.266 nan 8.290 nan 0.000 0.532 48 S N -1.061 114.737 115.700 0.164 0.000 2.383 48 S HA -0.138 4.332 4.470 0.000 0.000 0.227 48 S C 1.954 176.635 174.600 0.135 0.000 1.026 48 S CA 1.765 60.050 58.200 0.140 0.000 0.981 48 S CB -0.275 62.976 63.200 0.086 0.000 0.818 48 S HN 0.578 nan 8.310 nan 0.000 0.472 49 E N 1.219 121.497 120.200 0.131 0.000 2.077 49 E HA -0.155 4.195 4.350 0.000 0.000 0.193 49 E C 1.594 178.268 176.600 0.123 0.000 0.989 49 E CA 1.489 57.946 56.400 0.095 0.000 0.800 49 E CB -0.876 28.869 29.700 0.075 0.000 0.746 49 E HN 0.740 nan 8.360 nan 0.000 0.452 50 W N 1.671 122.978 121.300 0.011 0.000 2.335 50 W HA -0.171 4.489 4.660 0.000 0.000 0.311 50 W C 1.857 178.399 176.519 0.040 0.000 1.213 50 W CA 2.369 59.726 57.345 0.021 0.000 1.274 50 W CB -0.200 29.310 29.460 0.083 0.000 1.148 50 W HN 0.136 nan 8.180 nan 0.000 0.498 51 E N -0.318 119.970 120.200 0.147 0.000 2.153 51 E HA -0.255 4.095 4.350 0.000 0.000 0.194 51 E C 2.226 178.760 176.600 -0.110 0.000 0.988 51 E CA 1.214 57.576 56.400 -0.063 0.000 0.811 51 E CB -0.439 29.335 29.700 0.123 0.000 0.746 51 E HN 0.342 nan 8.360 nan 0.000 0.466 52 R N 1.279 121.753 120.500 -0.044 0.000 2.073 52 R HA -0.163 4.177 4.340 0.000 0.000 0.234 52 R C 1.957 178.200 176.300 -0.094 0.000 1.134 52 R CA 1.508 57.575 56.100 -0.055 0.000 0.952 52 R CB 0.062 30.345 30.300 -0.028 0.000 0.850 52 R HN 0.174 nan 8.270 nan 0.000 0.433 53 E N 0.287 120.424 120.200 -0.106 0.000 2.072 53 E HA -0.176 4.174 4.350 0.000 0.000 0.191 53 E C 2.080 178.649 176.600 -0.053 0.000 0.985 53 E CA 0.955 57.309 56.400 -0.077 0.000 0.801 53 E CB -0.022 29.655 29.700 -0.038 0.000 0.750 53 E HN 0.306 nan 8.360 nan 0.000 0.452 54 I N 1.091 121.521 120.570 -0.232 0.000 2.118 54 I HA -0.291 3.879 4.170 0.000 0.000 0.241 54 I C 2.643 178.703 176.117 -0.096 0.000 1.070 54 I CA 1.275 62.428 61.300 -0.245 0.000 1.327 54 I CB -1.226 36.456 38.000 -0.529 0.000 1.034 54 I HN 0.104 nan 8.210 nan 0.000 0.405 55 S N 0.804 116.440 115.700 -0.107 0.000 2.359 55 S HA -0.214 4.256 4.470 0.000 0.000 0.224 55 S C 1.777 176.351 174.600 -0.045 0.000 1.035 55 S CA 1.982 60.148 58.200 -0.056 0.000 1.018 55 S CB -0.415 62.751 63.200 -0.058 0.000 0.876 55 S HN 0.507 nan 8.310 nan 0.000 0.448 56 N N -1.039 117.605 118.700 -0.092 0.000 2.069 56 N HA -0.127 4.613 4.740 0.000 0.000 0.191 56 N C 1.551 176.955 175.510 -0.177 0.000 1.031 56 N CA 1.800 54.750 53.050 -0.167 0.000 0.852 56 N CB -0.287 38.033 38.487 -0.279 0.000 1.018 56 N HN 0.432 nan 8.380 nan 0.000 0.423 57 Y N 1.172 121.426 120.300 -0.078 0.000 2.263 57 Y HA -0.085 4.465 4.550 0.000 0.000 0.292 57 Y C 2.723 178.606 175.900 -0.029 0.000 1.130 57 Y CA 0.935 58.997 58.100 -0.063 0.000 1.179 57 Y CB -0.612 37.806 38.460 -0.069 0.000 0.998 57 Y HN 0.036 nan 8.280 nan 0.000 0.532 58 T N -0.263 114.372 114.554 0.134 0.000 2.720 58 T HA -0.191 4.159 4.350 0.000 0.000 0.268 58 T C 1.380 176.213 174.700 0.221 0.000 1.037 58 T CA 1.711 63.904 62.100 0.156 0.000 1.144 58 T CB -0.364 68.604 68.868 0.167 0.000 0.864 58 T HN 0.295 nan 8.240 nan 0.000 0.444 59 D N 0.924 121.400 120.400 0.128 0.000 2.104 59 D HA -0.035 4.605 4.640 0.000 0.000 0.194 59 D C 2.109 178.463 176.300 0.090 0.000 0.994 59 D CA 0.833 54.895 54.000 0.103 0.000 0.830 59 D CB -0.406 40.403 40.800 0.014 0.000 0.959 59 D HN 0.358 nan 8.370 nan 0.000 0.452 60 I N 0.706 121.298 120.570 0.036 0.000 2.163 60 I HA -0.260 3.911 4.170 0.000 0.000 0.243 60 I C 2.405 178.547 176.117 0.043 0.000 1.085 60 I CA 0.845 62.159 61.300 0.023 0.000 1.347 60 I CB -0.177 37.823 38.000 -0.001 0.000 1.044 60 I HN -0.022 nan 8.210 nan 0.000 0.408 61 I N -0.600 119.993 120.570 0.038 0.000 2.252 61 I HA -0.308 3.862 4.170 0.000 0.000 0.245 61 I C 2.344 178.400 176.117 -0.102 0.000 1.102 61 I CA 1.634 62.903 61.300 -0.052 0.000 1.385 61 I CB -0.412 37.510 38.000 -0.130 0.000 1.064 61 I HN 0.143 nan 8.210 nan 0.000 0.414 62 Y N 0.653 120.960 120.300 0.011 0.000 2.293 62 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 62 Y C 2.653 178.554 175.900 0.001 0.000 1.137 62 Y CA 0.814 58.917 58.100 0.004 0.000 1.202 62 Y CB -0.115 38.345 38.460 -0.001 0.000 0.990 62 Y HN 0.008 nan 8.280 nan 0.000 0.537 63 R N 0.107 120.687 120.500 0.134 0.000 2.075 63 R HA -0.102 4.238 4.340 0.000 0.000 0.232 63 R C 2.188 178.513 176.300 0.043 0.000 1.126 63 R CA 1.033 57.176 56.100 0.072 0.000 0.963 63 R CB -1.098 29.229 30.300 0.044 0.000 0.858 63 R HN 0.407 nan 8.270 nan 0.000 0.435 64 L N 0.217 121.456 121.223 0.026 0.000 2.093 64 L HA -0.091 4.249 4.340 0.000 0.000 0.208 64 L C 2.452 179.324 176.870 0.003 0.000 1.085 64 L CA 1.033 55.879 54.840 0.009 0.000 0.755 64 L CB -0.379 41.681 42.059 0.001 0.000 0.904 64 L HN 0.070 nan 8.230 nan 0.000 0.435 65 I N -0.260 120.307 120.570 -0.006 0.000 2.226 65 I HA -0.294 3.876 4.170 0.000 0.000 0.245 65 I C 2.654 178.786 176.117 0.025 0.000 1.100 65 I CA 1.365 62.661 61.300 -0.007 0.000 1.374 65 I CB -0.231 37.744 38.000 -0.043 0.000 1.057 65 I HN 0.366 nan 8.210 nan 0.000 0.413 66 E N 1.092 121.322 120.200 0.050 0.000 2.051 66 E HA -0.318 4.032 4.350 0.000 0.000 0.192 66 E C 2.036 178.652 176.600 0.027 0.000 0.991 66 E CA 1.647 58.076 56.400 0.048 0.000 0.799 66 E CB 0.024 29.759 29.700 0.058 0.000 0.748 66 E HN 0.298 nan 8.360 nan 0.000 0.449 67 E N 0.357 120.570 120.200 0.022 0.000 2.110 67 E HA -0.120 4.230 4.350 0.000 0.000 0.193 67 E C 1.981 178.586 176.600 0.009 0.000 0.988 67 E CA 1.627 58.035 56.400 0.013 0.000 0.804 67 E CB -0.216 29.490 29.700 0.010 0.000 0.745 67 E HN 0.139 nan 8.360 nan 0.000 0.458 68 S N 0.135 115.840 115.700 0.008 0.000 2.383 68 S HA -0.135 4.335 4.470 0.000 0.000 0.227 68 S C 1.861 176.464 174.600 0.006 0.000 1.026 68 S CA 1.064 59.267 58.200 0.004 0.000 0.981 68 S CB -0.215 62.984 63.200 -0.001 0.000 0.818 68 S HN 0.354 nan 8.310 nan 0.000 0.472 69 Q N 1.105 120.911 119.800 0.010 0.000 2.084 69 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 69 Q C 1.860 177.866 176.000 0.010 0.000 0.978 69 Q CA 1.135 56.945 55.803 0.012 0.000 0.844 69 Q CB -0.203 28.546 28.738 0.019 0.000 0.898 69 Q HN 0.406 nan 8.270 nan 0.000 0.426 70 N N 0.513 119.219 118.700 0.010 0.000 2.084 70 N HA -0.192 4.548 4.740 0.000 0.000 0.190 70 N C 1.724 177.236 175.510 0.004 0.000 1.030 70 N CA 1.238 54.293 53.050 0.007 0.000 0.849 70 N CB -0.289 38.202 38.487 0.007 0.000 1.012 70 N HN 0.161 nan 8.380 nan 0.000 0.423 71 Q N 1.011 120.813 119.800 0.003 0.000 2.124 71 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 71 Q C 1.933 177.934 176.000 0.001 0.000 0.977 71 Q CA 1.452 57.255 55.803 0.001 0.000 0.850 71 Q CB -0.334 28.404 28.738 -0.000 0.000 0.901 71 Q HN 0.263 nan 8.270 nan 0.000 0.429 72 Q N 0.303 120.104 119.800 0.002 0.000 2.096 72 Q HA -0.223 4.118 4.340 0.000 0.000 0.204 72 Q C 1.784 177.786 176.000 0.003 0.000 0.982 72 Q CA 2.174 57.979 55.803 0.003 0.000 0.850 72 Q CB -0.369 28.372 28.738 0.004 0.000 0.901 72 Q HN 0.471 nan 8.270 nan 0.000 0.422 73 E N 0.159 120.361 120.200 0.004 0.000 2.077 73 E HA -0.185 4.165 4.350 0.000 0.000 0.193 73 E C 1.603 178.205 176.600 0.003 0.000 0.989 73 E CA 1.765 58.168 56.400 0.004 0.000 0.800 73 E CB -0.065 29.639 29.700 0.005 0.000 0.746 73 E HN 0.414 nan 8.360 nan 0.000 0.452 74 K N 0.026 120.426 120.400 0.001 0.000 2.057 74 K HA -0.089 4.232 4.320 0.000 0.000 0.207 74 K C 2.147 178.745 176.600 -0.004 0.000 1.049 74 K CA 1.546 57.831 56.287 -0.002 0.000 0.931 74 K CB -0.299 32.198 32.500 -0.004 0.000 0.714 74 K HN 0.250 nan 8.250 nan 0.000 0.440 75 N N 0.859 119.557 118.700 -0.003 0.000 2.166 75 N HA -0.169 4.571 4.740 0.000 0.000 0.186 75 N C 1.647 177.157 175.510 -0.000 0.000 1.019 75 N CA 0.943 53.991 53.050 -0.004 0.000 0.856 75 N CB 0.029 38.514 38.487 -0.003 0.000 0.993 75 N HN 0.276 nan 8.380 nan 0.000 0.426 76 E N 0.921 121.123 120.200 0.003 0.000 2.107 76 E HA -0.147 4.203 4.350 0.000 0.000 0.191 76 E C 1.972 178.577 176.600 0.008 0.000 0.982 76 E CA 0.719 57.123 56.400 0.006 0.000 0.809 76 E CB 0.078 29.782 29.700 0.007 0.000 0.756 76 E HN 0.380 nan 8.360 nan 0.000 0.459 77 Q N 0.588 120.391 119.800 0.005 0.000 2.050 77 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 77 Q C 2.175 178.178 176.000 0.004 0.000 0.980 77 Q CA 1.361 57.168 55.803 0.006 0.000 0.840 77 Q CB -0.083 28.657 28.738 0.003 0.000 0.898 77 Q HN 0.284 nan 8.270 nan 0.000 0.424 78 E N 0.757 120.955 120.200 -0.003 0.000 2.077 78 E HA -0.197 4.153 4.350 0.000 0.000 0.193 78 E C 2.043 178.641 176.600 -0.004 0.000 0.989 78 E CA 0.603 56.996 56.400 -0.012 0.000 0.800 78 E CB -0.068 29.619 29.700 -0.022 0.000 0.746 78 E HN 0.306 nan 8.360 nan 0.000 0.452 79 L N 0.672 121.898 121.223 0.005 0.000 2.012 79 L HA -0.223 4.117 4.340 0.000 0.000 0.210 79 L C 2.435 179.323 176.870 0.031 0.000 1.073 79 L CA 1.216 56.066 54.840 0.017 0.000 0.748 79 L CB -0.234 41.835 42.059 0.015 0.000 0.891 79 L HN 0.317 nan 8.230 nan 0.000 0.431 80 L N -0.507 120.733 121.223 0.028 0.000 2.042 80 L HA -0.221 4.119 4.340 0.000 0.000 0.210 80 L C 2.829 179.730 176.870 0.051 0.000 1.076 80 L CA 1.300 56.161 54.840 0.035 0.000 0.749 80 L CB -0.740 41.335 42.059 0.026 0.000 0.893 80 L HN 0.321 nan 8.230 nan 0.000 0.432 81 A N -0.172 122.675 122.820 0.044 0.000 1.877 81 A HA -0.192 4.128 4.320 0.000 0.000 0.216 81 A C 2.262 179.908 177.584 0.104 0.000 1.186 81 A CA 1.384 53.456 52.037 0.059 0.000 0.620 81 A CB -0.741 18.274 19.000 0.025 0.000 0.822 81 A HN 0.357 nan 8.150 nan 0.000 0.443 82 L N 0.177 121.443 121.223 0.072 0.000 2.046 82 L HA -0.200 4.140 4.340 0.000 0.000 0.208 82 L C 2.000 179.017 176.870 0.245 0.000 1.077 82 L CA 3.061 57.971 54.840 0.116 0.000 0.747 82 L CB -1.158 40.918 42.059 0.028 0.000 0.896 82 L HN 0.517 nan 8.230 nan 0.000 0.432 83 D N -0.143 120.347 120.400 0.149 0.000 2.123 83 D HA -0.239 4.401 4.640 0.000 0.000 0.196 83 D C 2.247 178.622 176.300 0.126 0.000 0.992 83 D CA 1.272 55.348 54.000 0.127 0.000 0.833 83 D CB 0.046 40.890 40.800 0.074 0.000 0.954 83 D HN 0.096 nan 8.370 nan 0.000 0.455 84 K N -0.553 119.923 120.400 0.127 0.000 2.057 84 K HA -0.138 4.182 4.320 0.000 0.000 0.206 84 K C 2.170 178.849 176.600 0.131 0.000 1.050 84 K CA 0.953 57.301 56.287 0.102 0.000 0.935 84 K CB -0.632 31.922 32.500 0.090 0.000 0.715 84 K HN 0.362 nan 8.250 nan 0.000 0.439 85 W N 1.369 122.670 121.300 0.001 0.000 2.358 85 W HA -0.207 4.453 4.660 -0.000 0.000 0.303 85 W C 1.825 178.344 176.519 0.001 0.000 1.208 85 W CA 2.380 59.725 57.345 0.001 0.000 1.274 85 W CB -0.291 29.170 29.460 0.001 0.000 1.138 85 W HN 0.100 nan 8.180 nan 0.000 0.515 86 A N 0.196 123.053 122.820 0.062 0.000 1.968 86 A HA -0.158 4.162 4.320 0.000 0.000 0.217 86 A C 2.093 179.542 177.584 -0.225 0.000 1.169 86 A CA 2.164 54.053 52.037 -0.247 0.000 0.638 86 A CB -1.393 17.674 19.000 0.112 0.000 0.812 86 A HN 0.415 nan 8.150 nan 0.000 0.446 87 S N -0.445 115.196 115.700 -0.098 0.000 2.453 87 S HA 0.051 4.521 4.470 0.000 0.000 0.231 87 S C 1.772 176.304 174.600 -0.113 0.000 1.005 87 S CA 1.016 59.168 58.200 -0.081 0.000 0.949 87 S CB -0.475 62.709 63.200 -0.027 0.000 0.774 87 S HN 0.435 nan 8.310 nan 0.000 0.510 88 L N -0.245 120.885 121.223 -0.155 0.000 2.095 88 L HA 0.103 4.443 4.340 0.000 0.000 0.204 88 L C 3.197 179.939 176.870 -0.213 0.000 1.080 88 L CA 1.391 56.139 54.840 -0.154 0.000 0.759 88 L CB -0.944 41.035 42.059 -0.133 0.000 0.914 88 L HN 0.672 nan 8.230 nan 0.000 0.439 89 W N 0.207 121.290 121.300 -0.361 0.000 2.961 89 W HA -0.005 4.655 4.660 0.000 0.000 0.240 89 W C 2.115 178.491 176.519 -0.238 0.000 1.305 89 W CA 0.926 58.054 57.345 -0.361 0.000 1.465 89 W CB -2.063 27.027 29.460 -0.616 0.000 1.135 89 W HN 0.420 nan 8.180 nan 0.000 0.688 90 N N -0.904 117.683 118.700 -0.189 0.000 2.258 90 N HA 0.111 4.851 4.740 0.000 0.000 0.183 90 N C 2.216 177.672 175.510 -0.089 0.000 1.029 90 N CA 2.521 55.498 53.050 -0.121 0.000 0.857 90 N CB -1.404 37.025 38.487 -0.096 0.000 1.008 90 N HN 1.051 nan 8.380 nan 0.000 0.433 91 W N 0.022 121.272 121.300 -0.084 0.000 2.358 91 W HA 0.243 4.903 4.660 0.000 0.000 0.303 91 W C 2.705 179.188 176.519 -0.060 0.000 1.208 91 W CA 2.161 59.469 57.345 -0.061 0.000 1.274 91 W CB -1.416 28.013 29.460 -0.053 0.000 1.138 91 W HN 0.648 nan 8.180 nan 0.000 0.515 92 F N 1.479 121.383 119.950 -0.076 0.000 2.641 92 F HA 0.295 4.822 4.527 0.000 0.000 0.298 92 F C 1.492 177.256 175.800 -0.061 0.000 1.146 92 F CA 1.640 59.600 58.000 -0.067 0.000 1.464 92 F CB -1.624 37.327 39.000 -0.081 0.000 1.101 92 F HN 0.553 nan 8.300 nan 0.000 0.585 93 D N 0.154 120.515 120.400 -0.065 0.000 3.179 93 D HA 0.597 5.238 4.640 0.000 0.000 0.267 93 D C -0.176 176.100 176.300 -0.040 0.000 1.348 93 D CA 0.695 54.662 54.000 -0.054 0.000 0.897 93 D CB -0.853 39.909 40.800 -0.063 0.000 1.062 93 D HN 1.359 nan 8.370 nan 0.000 0.494 94 I N 0.000 120.549 120.570 -0.034 0.000 2.984 94 I HA 0.000 4.170 4.170 0.000 0.000 0.288 94 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 94 I CB 0.000 37.984 38.000 -0.026 0.000 1.214 94 I HN 0.000 nan 8.210 nan 0.000 0.494