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 2nms_1_A DATA FIRST_RESID 18 DATA SEQUENCE GIPQITGPTT VNGLERGSLT VQcVYRSGWE TYLKWWcRGA IWRDcKILVK DATA SEQUENCE TSGSEQEVKR DRVSIKDNQK NRTFTVTMED LMKTDADTYW cGIEKTGNDL DATA SEQUENCE GVTVQVTIDP AP 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 18 G C 0.000 174.910 174.900 0.017 0.000 0.946 18 G CA 0.000 45.104 45.100 0.007 0.000 0.502 19 I N -1.252 119.331 120.570 0.020 0.000 5.010 19 I HA 0.313 4.483 4.170 -0.000 0.000 0.329 19 I C -1.845 174.296 176.117 0.039 0.000 1.229 19 I CA -0.220 61.097 61.300 0.030 0.000 1.399 19 I CB 1.122 39.136 38.000 0.022 0.000 1.459 19 I HN 0.308 nan 8.210 nan 0.000 0.500 20 P HA 0.177 nan 4.420 nan 0.000 0.276 20 P C 0.203 177.530 177.300 0.044 0.000 1.235 20 P CA -0.070 63.047 63.100 0.028 0.000 0.772 20 P CB 0.764 32.470 31.700 0.010 0.000 0.871 21 Q N 1.840 121.672 119.800 0.054 0.000 2.112 21 Q HA -0.104 4.236 4.340 -0.000 0.000 0.206 21 Q C 0.793 176.801 176.000 0.013 0.000 0.987 21 Q CA 1.457 57.308 55.803 0.080 0.000 0.858 21 Q CB -0.077 28.684 28.738 0.038 0.000 0.905 21 Q HN 0.526 nan 8.270 nan 0.000 0.420 22 I N 0.082 120.629 120.570 -0.039 0.000 2.545 22 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 22 I C -0.938 175.176 176.117 -0.006 0.000 1.040 22 I CA -0.227 61.059 61.300 -0.023 0.000 1.068 22 I CB 2.271 40.221 38.000 -0.083 0.000 1.251 22 I HN -0.116 nan 8.210 nan 0.000 0.424 23 T N 4.343 118.893 114.554 -0.007 0.000 2.906 23 T HA 0.878 5.227 4.350 -0.000 0.000 0.295 23 T C -0.606 174.060 174.700 -0.057 0.000 1.075 23 T CA -0.622 61.461 62.100 -0.029 0.000 1.005 23 T CB 1.925 70.775 68.868 -0.031 0.000 1.136 23 T HN 0.909 nan 8.240 nan 0.000 0.498 24 G N 1.660 110.428 108.800 -0.053 0.000 2.523 24 G HA2 0.643 4.603 3.960 -0.000 0.000 0.291 24 G HA3 0.643 4.603 3.960 -0.000 0.000 0.291 24 G C -3.148 171.724 174.900 -0.046 0.000 1.450 24 G CA -0.920 44.141 45.100 -0.064 0.000 0.790 24 G HN 0.588 nan 8.290 nan 0.000 0.496 25 P HA 0.153 nan 4.420 nan 0.000 0.271 25 P C 0.824 178.112 177.300 -0.021 0.000 1.216 25 P CA 0.072 63.152 63.100 -0.034 0.000 0.771 25 P CB 1.581 33.259 31.700 -0.037 0.000 0.864 26 T N 0.612 115.151 114.554 -0.025 0.000 2.833 26 T HA -0.044 4.306 4.350 -0.000 0.000 0.269 26 T C 0.685 175.375 174.700 -0.017 0.000 1.054 26 T CA 1.801 63.884 62.100 -0.028 0.000 1.135 26 T CB -0.184 68.666 68.868 -0.029 0.000 0.869 26 T HN 0.689 nan 8.240 nan 0.000 0.466 27 T N -0.208 114.342 114.554 -0.007 0.000 2.932 27 T HA 0.562 4.912 4.350 -0.000 0.000 0.318 27 T C -2.140 172.563 174.700 0.005 0.000 1.265 27 T CA -0.525 61.579 62.100 0.006 0.000 1.036 27 T CB 1.723 70.592 68.868 0.001 0.000 1.209 27 T HN 0.005 nan 8.240 nan 0.000 0.484 28 V N 3.802 123.726 119.914 0.016 0.000 2.841 28 V HA 0.829 4.949 4.120 -0.000 0.000 0.310 28 V C -1.207 174.890 176.094 0.006 0.000 1.090 28 V CA -0.746 61.555 62.300 0.001 0.000 0.930 28 V CB 2.159 33.976 31.823 -0.010 0.000 1.014 28 V HN 1.036 nan 8.190 nan 0.000 0.425 29 N N 3.699 122.397 118.700 -0.004 0.000 2.284 29 N HA 0.858 5.597 4.740 -0.000 0.000 0.300 29 N C -0.413 175.093 175.510 -0.006 0.000 1.047 29 N CA 0.306 53.356 53.050 0.001 0.000 0.821 29 N CB 2.300 40.788 38.487 0.001 0.000 1.337 29 N HN 1.003 nan 8.380 nan 0.000 0.482 30 G N 0.982 109.783 108.800 0.001 0.000 2.680 30 G HA2 0.608 4.568 3.960 -0.000 0.000 0.290 30 G HA3 0.608 4.568 3.960 -0.000 0.000 0.290 30 G C -1.827 173.077 174.900 0.006 0.000 1.355 30 G CA -0.469 44.630 45.100 -0.002 0.000 0.903 30 G HN 0.535 nan 8.290 nan 0.000 0.474 31 L N 0.119 121.344 121.223 0.004 0.000 2.334 31 L HA 0.517 4.856 4.340 -0.000 0.000 0.276 31 L C 0.605 177.481 176.870 0.011 0.000 1.014 31 L CA -0.824 54.021 54.840 0.007 0.000 0.815 31 L CB 1.892 43.953 42.059 0.003 0.000 1.268 31 L HN 0.704 nan 8.230 nan 0.000 0.428 32 E N 4.061 124.270 120.200 0.014 0.000 2.652 32 E HA -0.096 4.254 4.350 -0.000 0.000 0.255 32 E C 0.014 176.622 176.600 0.014 0.000 0.952 32 E CA 0.262 56.672 56.400 0.017 0.000 0.947 32 E CB 0.187 29.897 29.700 0.017 0.000 0.912 32 E HN 0.523 nan 8.360 nan 0.000 0.489 33 R N 0.840 121.349 120.500 0.015 0.000 3.840 33 R HA -0.150 4.189 4.340 -0.000 0.000 0.464 33 R C 0.405 176.710 176.300 0.008 0.000 0.986 33 R CA 1.030 57.138 56.100 0.012 0.000 1.305 33 R CB -2.341 27.965 30.300 0.010 0.000 1.950 33 R HN 0.697 nan 8.270 nan 0.000 0.526 34 G N -0.599 108.205 108.800 0.007 0.000 2.531 34 G HA2 0.492 4.452 3.960 -0.000 0.000 0.253 34 G HA3 0.492 4.452 3.960 -0.000 0.000 0.253 34 G C -0.598 174.300 174.900 -0.003 0.000 1.439 34 G CA 0.555 45.655 45.100 0.000 0.000 1.056 34 G HN 0.181 nan 8.290 nan 0.000 0.555 35 S N -1.542 114.150 115.700 -0.012 0.000 2.546 35 S HA 0.648 5.118 4.470 -0.000 0.000 0.274 35 S C -1.431 173.148 174.600 -0.035 0.000 1.121 35 S CA -0.624 57.563 58.200 -0.023 0.000 0.887 35 S CB 1.275 64.461 63.200 -0.024 0.000 1.094 35 S HN 1.232 nan 8.310 nan 0.000 0.474 36 L N 1.176 122.366 121.223 -0.055 0.000 2.472 36 L HA 0.930 5.270 4.340 -0.000 0.000 0.260 36 L C -0.423 176.374 176.870 -0.122 0.000 0.963 36 L CA -0.497 54.299 54.840 -0.074 0.000 0.829 36 L CB 1.498 43.519 42.059 -0.063 0.000 1.348 36 L HN 0.640 nan 8.230 nan 0.000 0.408 37 T N -0.468 114.007 114.554 -0.133 0.000 2.932 37 T HA 0.933 5.283 4.350 -0.000 0.000 0.289 37 T C -0.608 173.960 174.700 -0.220 0.000 1.039 37 T CA -0.880 61.108 62.100 -0.185 0.000 1.024 37 T CB 1.978 70.762 68.868 -0.140 0.000 1.090 37 T HN 0.663 nan 8.240 nan 0.000 0.496 38 V N 1.418 121.145 119.914 -0.311 0.000 2.686 38 V HA 0.468 4.588 4.120 -0.000 0.000 0.306 38 V C -0.860 175.047 176.094 -0.312 0.000 1.065 38 V CA -0.886 61.220 62.300 -0.323 0.000 0.894 38 V CB 1.935 33.450 31.823 -0.513 0.000 1.004 38 V HN 0.968 nan 8.190 nan 0.000 0.424 39 Q N 2.699 122.353 119.800 -0.243 0.000 2.341 39 Q HA 0.537 4.877 4.340 -0.000 0.000 0.268 39 Q C -1.387 174.439 176.000 -0.290 0.000 1.013 39 Q CA -0.423 55.228 55.803 -0.253 0.000 0.798 39 Q CB 2.138 30.777 28.738 -0.166 0.000 1.253 39 Q HN 0.772 nan 8.270 nan 0.000 0.457 40 c N 3.001 121.311 118.600 -0.482 0.000 2.281 40 c HA 0.541 5.111 4.570 -0.000 0.000 0.323 40 c C 0.227 174.135 174.090 -0.304 0.000 1.270 40 c CA -0.739 55.312 56.329 -0.462 0.000 1.559 40 c CB 0.571 42.641 42.510 -0.733 0.000 2.239 40 c HN 0.558 nan 8.230 nan 0.000 0.488 41 V N 4.918 124.747 119.914 -0.142 0.000 2.439 41 V HA 0.484 4.604 4.120 -0.000 0.000 0.282 41 V C -0.367 175.736 176.094 0.015 0.000 1.039 41 V CA -0.449 61.784 62.300 -0.111 0.000 0.913 41 V CB 0.504 32.253 31.823 -0.123 0.000 0.983 41 V HN 0.857 nan 8.190 nan 0.000 0.460 42 Y N 2.229 122.558 120.300 0.049 0.000 2.598 42 Y HA 0.854 5.404 4.550 -0.001 0.000 0.340 42 Y C 0.037 176.032 175.900 0.158 0.000 1.038 42 Y CA -1.642 56.509 58.100 0.085 0.000 1.100 42 Y CB 1.143 39.674 38.460 0.117 0.000 1.281 42 Y HN 0.410 nan 8.280 nan 0.000 0.488 43 R N 0.317 121.059 120.500 0.404 0.000 2.546 43 R HA 0.452 4.791 4.340 -0.000 0.000 0.266 43 R C -0.249 176.264 176.300 0.355 0.000 1.086 43 R CA -0.796 55.481 56.100 0.295 0.000 1.160 43 R CB 0.738 31.196 30.300 0.264 0.000 1.138 43 R HN 0.794 nan 8.270 nan 0.000 0.567 44 S N 0.148 115.940 115.700 0.154 0.000 2.558 44 S HA 0.187 4.657 4.470 -0.000 0.000 0.291 44 S C 1.124 175.702 174.600 -0.036 0.000 1.306 44 S CA 0.948 59.198 58.200 0.083 0.000 1.056 44 S CB 0.795 64.010 63.200 0.026 0.000 0.836 44 S HN 0.896 nan 8.310 nan 0.000 0.504 45 G N 2.097 110.845 108.800 -0.086 0.000 2.307 45 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.210 45 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.210 45 G C 0.376 174.983 174.900 -0.489 0.000 1.005 45 G CA -0.039 44.844 45.100 -0.362 0.000 0.634 45 G HN 0.713 nan 8.290 nan 0.000 0.496 46 W N 1.747 123.014 121.300 -0.055 0.000 3.278 46 W HA 0.562 5.223 4.660 0.001 0.000 0.308 46 W C 1.761 178.202 176.519 -0.129 0.000 1.253 46 W CA 0.434 57.576 57.345 -0.339 0.000 1.759 46 W CB 0.275 29.438 29.460 -0.494 0.000 1.093 46 W HN 0.273 nan 8.180 nan 0.000 0.648 47 E N 0.318 120.689 120.200 0.285 0.000 2.169 47 E HA -0.216 4.134 4.350 -0.000 0.000 0.202 47 E C 1.785 178.502 176.600 0.195 0.000 1.016 47 E CA 2.327 58.909 56.400 0.304 0.000 0.817 47 E CB -0.715 29.157 29.700 0.286 0.000 0.736 47 E HN 0.076 nan 8.360 nan 0.000 0.462 48 T N -0.480 114.219 114.554 0.242 0.000 3.081 48 T HA 0.063 4.412 4.350 -0.000 0.000 0.250 48 T C 0.068 174.882 174.700 0.190 0.000 1.100 48 T CA -0.004 62.206 62.100 0.183 0.000 1.038 48 T CB -0.125 68.818 68.868 0.126 0.000 0.962 48 T HN 0.125 nan 8.240 nan 0.000 0.516 49 Y N 0.826 121.143 120.300 0.029 0.000 2.357 49 Y HA 0.287 4.837 4.550 -0.000 0.000 0.340 49 Y C 0.481 176.368 175.900 -0.021 0.000 1.260 49 Y CA -1.416 56.713 58.100 0.049 0.000 1.425 49 Y CB 0.346 38.892 38.460 0.143 0.000 1.326 49 Y HN -0.051 nan 8.280 nan 0.000 0.580 50 L N 3.518 124.827 121.223 0.144 0.000 2.426 50 L HA 0.125 4.465 4.340 -0.000 0.000 0.271 50 L C -0.278 176.614 176.870 0.037 0.000 1.169 50 L CA 0.051 54.948 54.840 0.096 0.000 0.836 50 L CB 0.114 42.264 42.059 0.151 0.000 1.112 50 L HN 0.431 nan 8.230 nan 0.000 0.465 51 K N 3.668 123.980 120.400 -0.148 0.000 2.259 51 K HA 0.608 4.928 4.320 -0.000 0.000 0.252 51 K C -0.942 175.524 176.600 -0.223 0.000 0.936 51 K CA -0.377 55.556 56.287 -0.590 0.000 0.810 51 K CB 2.454 34.175 32.500 -1.299 0.000 1.143 51 K HN 0.680 nan 8.250 nan 0.000 0.427 52 W N 1.013 122.230 121.300 -0.137 0.000 3.042 52 W HA 0.446 5.106 4.660 -0.001 0.000 0.342 52 W C -1.436 175.326 176.519 0.406 0.000 1.240 52 W CA -1.042 56.368 57.345 0.109 0.000 1.166 52 W CB 0.880 30.362 29.460 0.036 0.000 1.469 52 W HN 0.590 nan 8.180 nan 0.000 0.579 53 W N 3.342 124.918 121.300 0.460 0.000 2.499 53 W HA 0.473 5.131 4.660 -0.003 0.000 0.320 53 W C -1.268 175.523 176.519 0.453 0.000 1.010 53 W CA -0.896 56.691 57.345 0.402 0.000 1.267 53 W CB 1.702 31.333 29.460 0.284 0.000 1.316 53 W HN 0.649 nan 8.180 nan 0.000 0.431 54 c N 6.798 125.566 118.600 0.280 0.000 2.397 54 c HA 0.754 5.324 4.570 -0.000 0.000 0.343 54 c C -0.295 173.715 174.090 -0.134 0.000 1.188 54 c CA -0.614 55.776 56.329 0.101 0.000 1.992 54 c CB 1.855 44.432 42.510 0.112 0.000 2.358 54 c HN 0.830 nan 8.230 nan 0.000 0.518 55 R N 2.343 122.718 120.500 -0.209 0.000 2.460 55 R HA 0.642 4.982 4.340 -0.000 0.000 0.303 55 R C -0.143 175.961 176.300 -0.327 0.000 0.968 55 R CA 0.732 56.501 56.100 -0.552 0.000 0.889 55 R CB 1.272 31.264 30.300 -0.513 0.000 1.123 55 R HN 1.822 nan 8.270 nan 0.000 0.455 56 G N 1.365 109.962 108.800 -0.338 0.000 2.627 56 G HA2 0.084 4.044 3.960 -0.000 0.000 0.680 56 G HA3 0.084 4.044 3.960 -0.000 0.000 0.680 56 G C -0.079 174.882 174.900 0.102 0.000 1.341 56 G CA -0.287 44.747 45.100 -0.110 0.000 0.835 56 G HN 0.739 nan 8.290 nan 0.000 0.643 57 A N 1.472 124.347 122.820 0.092 0.000 2.016 57 A HA 0.397 4.717 4.320 -0.000 0.000 0.217 57 A C 1.320 179.164 177.584 0.434 0.000 1.162 57 A CA 1.024 53.179 52.037 0.197 0.000 0.662 57 A CB -0.048 18.993 19.000 0.069 0.000 0.812 57 A HN 0.881 nan 8.150 nan 0.000 0.450 58 I N 0.034 120.768 120.570 0.273 0.000 2.352 58 I HA -0.027 4.143 4.170 -0.000 0.000 0.290 58 I C 1.127 177.366 176.117 0.202 0.000 1.036 58 I CA -0.610 60.836 61.300 0.244 0.000 1.336 58 I CB 0.478 38.548 38.000 0.117 0.000 1.407 58 I HN 0.637 nan 8.210 nan 0.000 0.497 59 W N 7.628 128.888 121.300 -0.065 0.000 2.363 59 W HA -0.165 4.494 4.660 -0.002 0.000 0.296 59 W C 1.786 178.155 176.519 -0.250 0.000 1.212 59 W CA 1.122 58.221 57.345 -0.411 0.000 1.260 59 W CB 0.079 29.173 29.460 -0.609 0.000 1.131 59 W HN 0.622 nan 8.180 nan 0.000 0.530 60 R N 0.497 121.072 120.500 0.125 0.000 2.070 60 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 60 R C 1.376 177.620 176.300 -0.093 0.000 1.138 60 R CA 2.011 58.132 56.100 0.035 0.000 0.936 60 R CB -0.870 29.471 30.300 0.067 0.000 0.839 60 R HN 0.173 nan 8.270 nan 0.000 0.429 61 D N 0.089 120.450 120.400 -0.066 0.000 2.881 61 D HA 0.016 4.656 4.640 -0.000 0.000 0.240 61 D C -0.285 175.937 176.300 -0.130 0.000 1.249 61 D CA -0.153 53.792 54.000 -0.091 0.000 0.839 61 D CB -0.492 40.278 40.800 -0.050 0.000 1.042 61 D HN 0.058 nan 8.370 nan 0.000 0.475 62 c N 0.868 119.335 118.600 -0.221 0.000 2.679 62 c HA 0.055 4.625 4.570 -0.000 0.000 0.417 62 c C 0.827 174.780 174.090 -0.227 0.000 1.302 62 c CA 0.002 56.172 56.329 -0.265 0.000 1.973 62 c CB -0.207 41.998 42.510 -0.508 0.000 2.715 62 c HN 0.325 nan 8.230 nan 0.000 0.628 63 K N 4.920 125.214 120.400 -0.177 0.000 2.354 63 K HA 0.418 4.738 4.320 -0.000 0.000 0.257 63 K C -0.506 176.029 176.600 -0.108 0.000 1.062 63 K CA -0.222 55.983 56.287 -0.137 0.000 0.971 63 K CB 0.265 32.702 32.500 -0.107 0.000 1.305 63 K HN 0.640 nan 8.250 nan 0.000 0.449 64 I N 6.077 126.561 120.570 -0.143 0.000 2.587 64 I HA -0.110 4.060 4.170 -0.000 0.000 0.284 64 I C 1.211 177.343 176.117 0.025 0.000 1.134 64 I CA 0.174 61.423 61.300 -0.084 0.000 1.410 64 I CB 0.595 38.468 38.000 -0.212 0.000 1.392 64 I HN 0.626 nan 8.210 nan 0.000 0.545 65 L N 6.744 128.055 121.223 0.147 0.000 2.253 65 L HA 0.276 4.616 4.340 -0.000 0.000 0.205 65 L C 0.499 177.485 176.870 0.193 0.000 1.078 65 L CA 0.551 55.508 54.840 0.195 0.000 0.805 65 L CB 0.251 42.511 42.059 0.335 0.000 0.963 65 L HN 0.452 nan 8.230 nan 0.000 0.459 66 V N -0.234 119.828 119.914 0.246 0.000 3.264 66 V HA 0.426 4.546 4.120 -0.000 0.000 0.294 66 V C -1.912 174.328 176.094 0.243 0.000 1.429 66 V CA -0.649 61.771 62.300 0.200 0.000 1.053 66 V CB 2.680 34.616 31.823 0.189 0.000 1.128 66 V HN 0.443 nan 8.190 nan 0.000 0.452 67 K N 0.828 121.330 120.400 0.170 0.000 2.597 67 K HA 0.728 5.048 4.320 -0.000 0.000 0.282 67 K C -0.908 175.749 176.600 0.096 0.000 0.975 67 K CA -0.277 56.120 56.287 0.183 0.000 0.867 67 K CB 1.748 34.372 32.500 0.207 0.000 1.465 67 K HN 0.863 nan 8.250 nan 0.000 0.417 68 T N -1.798 112.792 114.554 0.061 0.000 2.862 68 T HA 0.275 4.625 4.350 -0.000 0.000 0.276 68 T C 0.817 175.534 174.700 0.030 0.000 0.974 68 T CA -0.172 61.944 62.100 0.026 0.000 0.966 68 T CB 1.230 70.088 68.868 -0.016 0.000 1.072 68 T HN 0.808 nan 8.240 nan 0.000 0.538 69 S N -1.307 114.405 115.700 0.020 0.000 2.597 69 S HA 0.447 4.916 4.470 -0.000 0.000 0.224 69 S C 1.645 176.253 174.600 0.013 0.000 0.955 69 S CA 0.143 58.353 58.200 0.015 0.000 0.933 69 S CB -0.633 62.574 63.200 0.011 0.000 0.788 69 S HN 2.011 nan 8.310 nan 0.000 0.488 70 G N 1.087 109.895 108.800 0.013 0.000 2.176 70 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.232 70 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.232 70 G C 0.280 175.198 174.900 0.030 0.000 0.986 70 G CA 0.198 45.309 45.100 0.019 0.000 0.643 70 G HN 1.239 nan 8.290 nan 0.000 0.522 71 S N -0.888 114.828 115.700 0.027 0.000 2.677 71 S HA 0.699 5.169 4.470 -0.000 0.000 0.290 71 S C 0.601 175.229 174.600 0.046 0.000 1.124 71 S CA 0.093 58.315 58.200 0.037 0.000 1.017 71 S CB 1.437 64.654 63.200 0.029 0.000 1.215 71 S HN 0.162 nan 8.310 nan 0.000 0.524 72 E N 0.107 120.336 120.200 0.049 0.000 2.451 72 E HA 0.136 4.486 4.350 -0.000 0.000 0.194 72 E C -0.414 176.214 176.600 0.046 0.000 1.027 72 E CA -0.126 56.309 56.400 0.057 0.000 0.914 72 E CB 0.278 30.015 29.700 0.061 0.000 1.054 72 E HN 0.516 nan 8.360 nan 0.000 0.461 73 Q N 1.537 121.359 119.800 0.037 0.000 2.304 73 Q HA 0.102 4.442 4.340 -0.000 0.000 0.260 73 Q C -0.174 175.847 176.000 0.034 0.000 0.965 73 Q CA 0.127 55.949 55.803 0.032 0.000 0.898 73 Q CB 1.094 29.847 28.738 0.026 0.000 1.196 73 Q HN 0.145 nan 8.270 nan 0.000 0.402 74 E N 1.902 122.121 120.200 0.032 0.000 2.360 74 E HA 0.196 4.546 4.350 -0.000 0.000 0.269 74 E C -1.229 175.390 176.600 0.031 0.000 1.022 74 E CA -0.290 56.130 56.400 0.033 0.000 0.887 74 E CB 0.734 30.450 29.700 0.027 0.000 0.990 74 E HN 0.280 nan 8.360 nan 0.000 0.426 75 V N 5.029 124.965 119.914 0.037 0.000 2.604 75 V HA 0.387 4.506 4.120 -0.000 0.000 0.305 75 V C -0.300 175.819 176.094 0.042 0.000 1.043 75 V CA -0.733 61.590 62.300 0.038 0.000 0.888 75 V CB 1.819 33.669 31.823 0.044 0.000 0.995 75 V HN 0.636 nan 8.190 nan 0.000 0.429 76 K N 4.009 124.432 120.400 0.038 0.000 2.371 76 K HA 0.743 5.063 4.320 -0.000 0.000 0.251 76 K C -1.077 175.550 176.600 0.044 0.000 0.934 76 K CA -0.889 55.421 56.287 0.039 0.000 0.798 76 K CB 1.941 34.458 32.500 0.028 0.000 1.204 76 K HN 0.674 nan 8.250 nan 0.000 0.427 77 R N 3.709 124.242 120.500 0.055 0.000 2.575 77 R HA 0.168 4.508 4.340 -0.000 0.000 0.292 77 R C -0.903 175.433 176.300 0.059 0.000 1.246 77 R CA -0.569 55.564 56.100 0.055 0.000 0.973 77 R CB 0.985 31.325 30.300 0.066 0.000 1.187 77 R HN 0.922 nan 8.270 nan 0.000 0.478 78 D N 1.115 121.543 120.400 0.045 0.000 4.230 78 D HA -0.279 4.360 4.640 -0.000 0.000 0.136 78 D C 0.512 176.840 176.300 0.046 0.000 0.802 78 D CA 1.307 55.333 54.000 0.045 0.000 1.112 78 D CB -0.180 40.651 40.800 0.052 0.000 0.557 78 D HN 0.539 nan 8.370 nan 0.000 0.557 79 R N 0.322 120.856 120.500 0.058 0.000 2.388 79 R HA 0.342 4.682 4.340 -0.000 0.000 0.247 79 R C -0.347 175.987 176.300 0.056 0.000 0.931 79 R CA 0.058 56.189 56.100 0.053 0.000 1.082 79 R CB 0.679 31.014 30.300 0.058 0.000 1.135 79 R HN 0.027 nan 8.270 nan 0.000 0.525 80 V N 0.968 120.924 119.914 0.070 0.000 2.531 80 V HA 0.302 4.422 4.120 -0.000 0.000 0.301 80 V C -0.244 175.879 176.094 0.048 0.000 1.034 80 V CA -0.871 61.469 62.300 0.067 0.000 0.865 80 V CB 1.855 33.772 31.823 0.158 0.000 0.995 80 V HN 0.209 nan 8.190 nan 0.000 0.424 81 S N 5.056 120.760 115.700 0.007 0.000 2.566 81 S HA 0.899 5.369 4.470 -0.000 0.000 0.298 81 S C -0.896 173.704 174.600 0.001 0.000 1.083 81 S CA -0.733 57.475 58.200 0.014 0.000 0.978 81 S CB 2.436 65.639 63.200 0.005 0.000 1.073 81 S HN 0.778 nan 8.310 nan 0.000 0.491 82 I N 0.664 121.255 120.570 0.035 0.000 2.656 82 I HA 0.633 4.803 4.170 -0.000 0.000 0.292 82 I C -1.594 174.564 176.117 0.068 0.000 1.144 82 I CA -0.610 60.726 61.300 0.060 0.000 1.038 82 I CB 1.966 40.033 38.000 0.112 0.000 1.244 82 I HN 0.899 nan 8.210 nan 0.000 0.420 83 K N 5.071 125.526 120.400 0.092 0.000 2.535 83 K HA 0.316 4.636 4.320 -0.000 0.000 0.250 83 K C -1.796 174.893 176.600 0.149 0.000 0.948 83 K CA -0.614 55.727 56.287 0.089 0.000 0.796 83 K CB 1.545 34.080 32.500 0.058 0.000 1.216 83 K HN 0.549 nan 8.250 nan 0.000 0.432 84 D N 2.367 122.851 120.400 0.142 0.000 2.274 84 D HA 0.123 4.763 4.640 -0.000 0.000 0.239 84 D C -0.859 175.550 176.300 0.182 0.000 1.104 84 D CA -0.207 53.919 54.000 0.211 0.000 0.840 84 D CB 0.920 41.802 40.800 0.136 0.000 1.100 84 D HN 0.385 nan 8.370 nan 0.000 0.477 85 N N 3.435 122.258 118.700 0.204 0.000 2.801 85 N HA 0.064 4.803 4.740 -0.000 0.000 0.235 85 N C 0.495 176.101 175.510 0.159 0.000 1.069 85 N CA -0.057 53.075 53.050 0.135 0.000 0.946 85 N CB 0.641 39.176 38.487 0.081 0.000 1.212 85 N HN 0.484 nan 8.380 nan 0.000 0.509 86 Q N 1.370 121.279 119.800 0.181 0.000 2.226 86 Q HA -0.172 4.167 4.340 -0.000 0.000 0.204 86 Q C 2.014 178.083 176.000 0.116 0.000 0.975 86 Q CA 1.954 57.884 55.803 0.212 0.000 0.866 86 Q CB 0.090 28.943 28.738 0.191 0.000 0.915 86 Q HN 0.662 nan 8.270 nan 0.000 0.440 87 K N 1.145 121.587 120.400 0.071 0.000 2.103 87 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 87 K C 1.229 177.830 176.600 0.001 0.000 1.052 87 K CA 1.634 57.943 56.287 0.036 0.000 0.945 87 K CB -0.794 31.723 32.500 0.028 0.000 0.722 87 K HN 0.403 nan 8.250 nan 0.000 0.443 88 N N -0.485 118.210 118.700 -0.009 0.000 2.398 88 N HA 0.047 4.787 4.740 -0.000 0.000 0.188 88 N C -0.518 174.905 175.510 -0.144 0.000 1.122 88 N CA -0.206 52.812 53.050 -0.053 0.000 0.866 88 N CB 0.228 38.694 38.487 -0.035 0.000 0.970 88 N HN 0.285 nan 8.380 nan 0.000 0.462 89 R N 0.785 121.173 120.500 -0.186 0.000 3.333 89 R HA -0.151 4.189 4.340 -0.000 0.000 0.256 89 R C -0.719 175.066 176.300 -0.858 0.000 1.010 89 R CA 0.818 56.519 56.100 -0.665 0.000 0.680 89 R CB -2.347 27.572 30.300 -0.635 0.000 1.102 89 R HN 0.235 nan 8.270 nan 0.000 0.440 90 T N -0.595 113.832 114.554 -0.211 0.000 3.237 90 T HA 0.529 4.879 4.350 -0.000 0.000 0.319 90 T C -0.354 174.484 174.700 0.229 0.000 1.037 90 T CA -1.015 61.075 62.100 -0.017 0.000 1.048 90 T CB 0.850 69.654 68.868 -0.107 0.000 1.081 90 T HN 0.264 nan 8.240 nan 0.000 0.455 91 F N 1.669 121.735 119.950 0.194 0.000 2.399 91 F HA 0.829 5.356 4.527 0.001 0.000 0.328 91 F C -0.017 175.789 175.800 0.010 0.000 1.084 91 F CA -0.940 57.125 58.000 0.108 0.000 1.053 91 F CB 0.926 39.993 39.000 0.112 0.000 1.209 91 F HN 0.401 nan 8.300 nan 0.000 0.502 92 T N 2.748 117.377 114.554 0.125 0.000 2.770 92 T HA 0.540 4.890 4.350 -0.000 0.000 0.283 92 T C -0.619 174.044 174.700 -0.062 0.000 0.988 92 T CA -0.591 61.480 62.100 -0.048 0.000 0.957 92 T CB 1.342 70.183 68.868 -0.046 0.000 0.930 92 T HN 0.552 nan 8.240 nan 0.000 0.443 93 V N 4.021 123.788 119.914 -0.245 0.000 2.394 93 V HA 0.521 4.641 4.120 -0.000 0.000 0.282 93 V C 0.282 176.141 176.094 -0.392 0.000 1.031 93 V CA -0.555 61.508 62.300 -0.394 0.000 0.881 93 V CB 1.553 32.811 31.823 -0.941 0.000 0.982 93 V HN 0.958 nan 8.190 nan 0.000 0.451 94 T N 6.527 120.922 114.554 -0.265 0.000 2.840 94 T HA 0.589 4.939 4.350 -0.000 0.000 0.287 94 T C -0.375 174.238 174.700 -0.145 0.000 0.991 94 T CA -0.369 61.618 62.100 -0.189 0.000 0.964 94 T CB 1.117 69.922 68.868 -0.105 0.000 0.954 94 T HN 0.490 nan 8.240 nan 0.000 0.438 95 M N 3.200 122.721 119.600 -0.131 0.000 2.167 95 M HA 0.405 4.884 4.480 -0.000 0.000 0.333 95 M C 0.098 176.382 176.300 -0.027 0.000 1.030 95 M CA -0.626 54.642 55.300 -0.053 0.000 0.963 95 M CB 1.690 34.269 32.600 -0.035 0.000 1.589 95 M HN 0.538 nan 8.290 nan 0.000 0.431 96 E N 0.733 120.931 120.200 -0.003 0.000 2.254 96 E HA 0.136 4.486 4.350 -0.000 0.000 0.258 96 E C -0.340 176.269 176.600 0.015 0.000 1.033 96 E CA -0.878 55.522 56.400 0.001 0.000 0.893 96 E CB 0.706 30.408 29.700 0.003 0.000 1.204 96 E HN 0.581 nan 8.360 nan 0.000 0.425 97 D N 1.216 121.624 120.400 0.012 0.000 2.779 97 D HA -0.200 4.440 4.640 -0.000 0.000 0.223 97 D C -0.597 175.719 176.300 0.026 0.000 1.227 97 D CA 0.526 54.537 54.000 0.018 0.000 0.653 97 D CB -0.742 40.070 40.800 0.020 0.000 0.973 97 D HN 0.322 nan 8.370 nan 0.000 0.402 98 L N 0.314 121.552 121.223 0.024 0.000 2.529 98 L HA 0.057 4.396 4.340 -0.000 0.000 0.287 98 L C 1.293 178.186 176.870 0.038 0.000 1.241 98 L CA 0.603 55.464 54.840 0.035 0.000 0.857 98 L CB 0.255 42.330 42.059 0.027 0.000 1.113 98 L HN 0.114 nan 8.230 nan 0.000 0.504 99 M N 1.911 121.541 119.600 0.051 0.000 2.644 99 M HA 0.312 4.792 4.480 -0.000 0.000 0.304 99 M C 0.627 176.959 176.300 0.053 0.000 1.215 99 M CA -0.877 54.452 55.300 0.048 0.000 0.871 99 M CB 2.369 35.000 32.600 0.051 0.000 1.740 99 M HN 0.440 nan 8.290 nan 0.000 0.464 100 K N 0.018 120.444 120.400 0.043 0.000 2.360 100 K HA -0.074 4.246 4.320 -0.000 0.000 0.201 100 K C 1.537 178.168 176.600 0.052 0.000 1.046 100 K CA 1.744 58.057 56.287 0.043 0.000 0.945 100 K CB -0.331 32.188 32.500 0.032 0.000 0.750 100 K HN 0.852 nan 8.250 nan 0.000 0.464 101 T N -1.293 113.294 114.554 0.054 0.000 3.148 101 T HA 0.005 4.355 4.350 -0.000 0.000 0.253 101 T C 1.099 175.850 174.700 0.085 0.000 1.134 101 T CA 0.393 62.527 62.100 0.056 0.000 1.051 101 T CB 0.087 68.981 68.868 0.045 0.000 0.959 101 T HN -0.011 nan 8.240 nan 0.000 0.525 102 D N 2.058 122.528 120.400 0.116 0.000 2.323 102 D HA 0.200 4.840 4.640 -0.000 0.000 0.209 102 D C 1.103 177.553 176.300 0.251 0.000 0.973 102 D CA 0.299 54.417 54.000 0.198 0.000 0.874 102 D CB -0.235 40.677 40.800 0.186 0.000 0.930 102 D HN 0.618 nan 8.370 nan 0.000 0.521 103 A N 1.048 123.964 122.820 0.161 0.000 2.545 103 A HA 0.201 4.521 4.320 -0.000 0.000 0.253 103 A C 0.327 177.998 177.584 0.146 0.000 1.074 103 A CA 0.607 52.737 52.037 0.155 0.000 0.760 103 A CB 0.266 19.319 19.000 0.088 0.000 1.005 103 A HN 0.042 nan 8.150 nan 0.000 0.506 104 D N -0.074 120.446 120.400 0.200 0.000 2.893 104 D HA 0.296 4.936 4.640 -0.000 0.000 0.346 104 D C -1.117 175.229 176.300 0.078 0.000 1.402 104 D CA -0.241 53.784 54.000 0.042 0.000 0.815 104 D CB 1.014 41.709 40.800 -0.174 0.000 1.403 104 D HN 0.349 nan 8.370 nan 0.000 0.484 105 T N 0.995 115.494 114.554 -0.092 0.000 2.795 105 T HA 0.609 4.959 4.350 -0.000 0.000 0.282 105 T C -0.831 173.733 174.700 -0.227 0.000 0.980 105 T CA -0.132 61.924 62.100 -0.075 0.000 1.012 105 T CB 0.250 69.048 68.868 -0.116 0.000 0.936 105 T HN 0.123 nan 8.240 nan 0.000 0.457 106 Y N 0.594 120.720 120.300 -0.290 0.000 2.659 106 Y HA 0.694 5.242 4.550 -0.002 0.000 0.333 106 Y C -0.667 174.975 175.900 -0.430 0.000 1.064 106 Y CA -1.279 56.540 58.100 -0.468 0.000 1.141 106 Y CB 1.478 39.319 38.460 -1.032 0.000 1.316 106 Y HN 0.631 nan 8.280 nan 0.000 0.509 107 W N -0.557 120.564 121.300 -0.298 0.000 2.844 107 W HA 0.615 5.277 4.660 0.004 0.000 0.340 107 W C -1.271 175.228 176.519 -0.033 0.000 1.093 107 W CA -0.634 56.665 57.345 -0.077 0.000 1.212 107 W CB 1.710 31.225 29.460 0.092 0.000 1.422 107 W HN 0.314 nan 8.180 nan 0.000 0.515 108 c N 2.907 121.726 118.600 0.364 0.000 2.239 108 c HA 0.807 5.376 4.570 -0.000 0.000 0.323 108 c C 0.630 174.735 174.090 0.024 0.000 1.205 108 c CA -0.248 56.300 56.329 0.366 0.000 1.584 108 c CB -1.167 41.509 42.510 0.276 0.000 2.201 108 c HN 0.714 nan 8.230 nan 0.000 0.475 109 G N 4.564 112.943 108.800 -0.702 0.000 2.448 109 G HA2 0.777 4.737 3.960 -0.000 0.000 0.324 109 G HA3 0.777 4.737 3.960 -0.000 0.000 0.324 109 G C -1.056 173.037 174.900 -1.346 0.000 1.203 109 G CA -0.331 43.833 45.100 -1.561 0.000 0.954 109 G HN 0.672 nan 8.290 nan 0.000 0.480 110 I N 0.450 120.687 120.570 -0.555 0.000 2.509 110 I HA 0.565 4.734 4.170 -0.000 0.000 0.293 110 I C -0.444 175.791 176.117 0.195 0.000 1.020 110 I CA -0.597 60.555 61.300 -0.247 0.000 1.088 110 I CB 2.447 40.256 38.000 -0.319 0.000 1.267 110 I HN 0.583 nan 8.210 nan 0.000 0.430 111 E N 6.531 126.987 120.200 0.426 0.000 2.380 111 E HA 0.507 4.856 4.350 -0.000 0.000 0.281 111 E C -1.767 175.052 176.600 0.365 0.000 0.999 111 E CA -0.828 55.888 56.400 0.528 0.000 0.800 111 E CB 2.821 32.876 29.700 0.591 0.000 1.228 111 E HN 0.567 nan 8.360 nan 0.000 0.436 112 K N 1.731 122.267 120.400 0.226 0.000 2.622 112 K HA 0.091 4.411 4.320 -0.000 0.000 0.263 112 K C -1.347 175.193 176.600 -0.100 0.000 0.947 112 K CA 0.252 56.471 56.287 -0.113 0.000 0.885 112 K CB 1.157 33.298 32.500 -0.598 0.000 1.362 112 K HN 0.748 nan 8.250 nan 0.000 0.413 113 T N 0.662 115.170 114.554 -0.076 0.000 3.318 113 T HA -0.185 4.165 4.350 -0.000 0.000 0.413 113 T C 0.924 175.640 174.700 0.026 0.000 0.771 113 T CA 1.862 63.940 62.100 -0.037 0.000 2.056 113 T CB -1.962 66.860 68.868 -0.077 0.000 1.684 113 T HN 1.536 nan 8.240 nan 0.000 0.610 114 G N 0.444 109.287 108.800 0.071 0.000 2.254 114 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.225 114 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.225 114 G C -0.164 174.838 174.900 0.170 0.000 1.003 114 G CA -0.058 45.103 45.100 0.103 0.000 0.622 114 G HN 1.002 nan 8.290 nan 0.000 0.507 115 N N 1.347 120.209 118.700 0.270 0.000 2.362 115 N HA 0.659 5.399 4.740 -0.000 0.000 0.299 115 N C -1.160 174.596 175.510 0.411 0.000 1.170 115 N CA -0.023 53.252 53.050 0.375 0.000 0.825 115 N CB 1.993 40.828 38.487 0.579 0.000 1.299 115 N HN 0.574 nan 8.380 nan 0.000 0.502 116 D N -0.896 119.671 120.400 0.280 0.000 2.685 116 D HA 0.486 5.126 4.640 -0.000 0.000 0.236 116 D C -1.627 174.652 176.300 -0.036 0.000 1.233 116 D CA -0.581 53.551 54.000 0.220 0.000 0.760 116 D CB 0.698 41.769 40.800 0.451 0.000 1.410 116 D HN 0.315 nan 8.370 nan 0.000 0.439 117 L N -0.139 121.007 121.223 -0.129 0.000 2.376 117 L HA 1.005 5.345 4.340 -0.000 0.000 0.258 117 L C 0.078 176.943 176.870 -0.009 0.000 1.013 117 L CA -0.918 53.784 54.840 -0.230 0.000 0.822 117 L CB 2.604 44.335 42.059 -0.547 0.000 1.388 117 L HN 0.805 nan 8.230 nan 0.000 0.413 118 G N 0.106 108.965 108.800 0.097 0.000 2.732 118 G HA2 0.550 4.509 3.960 -0.000 0.000 0.296 118 G HA3 0.550 4.509 3.960 -0.000 0.000 0.296 118 G C -2.411 172.791 174.900 0.503 0.000 1.448 118 G CA -0.474 44.880 45.100 0.424 0.000 0.911 118 G HN 0.424 nan 8.290 nan 0.000 0.528 119 V N 1.290 121.446 119.914 0.403 0.000 2.760 119 V HA 0.830 4.950 4.120 -0.000 0.000 0.309 119 V C 0.283 176.318 176.094 -0.098 0.000 1.077 119 V CA -0.022 62.342 62.300 0.106 0.000 0.910 119 V CB 2.132 33.975 31.823 0.033 0.000 1.008 119 V HN 1.371 nan 8.190 nan 0.000 0.424 120 T N 3.732 117.985 114.554 -0.502 0.000 2.910 120 T HA 0.707 5.057 4.350 -0.000 0.000 0.293 120 T C -0.480 174.071 174.700 -0.248 0.000 1.015 120 T CA -0.498 61.222 62.100 -0.633 0.000 1.094 120 T CB 1.386 69.722 68.868 -0.885 0.000 0.968 120 T HN 0.716 nan 8.240 nan 0.000 0.521 121 V N 3.044 122.872 119.914 -0.143 0.000 2.577 121 V HA 0.391 4.511 4.120 -0.000 0.000 0.303 121 V C -0.151 175.967 176.094 0.040 0.000 1.042 121 V CA -0.930 61.381 62.300 0.018 0.000 0.872 121 V CB 1.722 33.682 31.823 0.228 0.000 0.998 121 V HN 1.015 nan 8.190 nan 0.000 0.423 122 Q N 3.283 123.103 119.800 0.033 0.000 2.296 122 Q HA 0.542 4.882 4.340 -0.000 0.000 0.257 122 Q C -1.295 174.765 176.000 0.100 0.000 0.942 122 Q CA -0.314 55.524 55.803 0.059 0.000 0.939 122 Q CB 1.711 30.458 28.738 0.014 0.000 1.198 122 Q HN 0.616 nan 8.270 nan 0.000 0.429 123 V N 4.038 124.053 119.914 0.169 0.000 2.427 123 V HA 0.366 4.486 4.120 -0.000 0.000 0.286 123 V C -0.027 176.135 176.094 0.112 0.000 1.034 123 V CA -0.340 62.037 62.300 0.128 0.000 0.893 123 V CB 1.732 33.615 31.823 0.100 0.000 0.982 123 V HN 0.802 nan 8.190 nan 0.000 0.452 124 T N 6.151 120.745 114.554 0.067 0.000 2.829 124 T HA 0.641 4.991 4.350 -0.000 0.000 0.280 124 T C -0.639 174.088 174.700 0.044 0.000 0.999 124 T CA -0.339 61.793 62.100 0.053 0.000 0.983 124 T CB 1.225 70.113 68.868 0.033 0.000 0.968 124 T HN 0.282 nan 8.240 nan 0.000 0.446 125 I N 2.992 123.590 120.570 0.045 0.000 2.465 125 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 125 I C -0.408 175.726 176.117 0.028 0.000 1.014 125 I CA -0.805 60.518 61.300 0.038 0.000 1.093 125 I CB 2.063 40.092 38.000 0.049 0.000 1.267 125 I HN 0.562 nan 8.210 nan 0.000 0.431 126 D N 7.264 127.676 120.400 0.020 0.000 2.269 126 D HA 0.551 5.190 4.640 -0.000 0.000 0.244 126 D C -2.405 173.904 176.300 0.015 0.000 0.992 126 D CA -1.023 52.987 54.000 0.016 0.000 0.894 126 D CB 2.778 43.585 40.800 0.011 0.000 1.248 126 D HN 0.222 nan 8.370 nan 0.000 0.468 127 P HA 0.401 nan 4.420 nan 0.000 0.289 127 P C -0.807 176.498 177.300 0.009 0.000 1.300 127 P CA -0.329 62.779 63.100 0.012 0.000 0.828 127 P CB 1.763 33.470 31.700 0.013 0.000 1.235 128 A N 0.283 123.108 122.820 0.009 0.000 3.334 128 A HA 0.545 4.865 4.320 -0.000 0.000 0.201 128 A C -1.395 176.193 177.584 0.006 0.000 2.125 128 A CA 0.025 52.066 52.037 0.007 0.000 1.573 128 A CB -1.977 17.026 19.000 0.006 0.000 1.197 128 A HN 0.579 nan 8.150 nan 0.000 0.371 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.103 63.100 0.006 0.000 0.800 129 P CB 0.000 31.703 31.700 0.006 0.000 0.726