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 2qar_1_D DATA FIRST_RESID 14 DATA SEQUENCE ASIRLPAHLR LQPIYWSRDD VAQWLKWAEN EFSLSPIDSN TFEMNGKALL DATA SEQUENCE LLTKEDFRYR SPHSGDELYE LLQHILKQRP GGGG 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.673 177.584 0.148 0.000 1.274 14 A CA 0.000 52.121 52.037 0.141 0.000 0.836 14 A CB 0.000 19.082 19.000 0.137 0.000 0.831 15 S N -0.822 114.994 115.700 0.193 0.000 2.631 15 S HA 0.641 5.111 4.470 -0.000 0.000 0.246 15 S C 1.434 176.259 174.600 0.375 0.000 1.068 15 S CA 1.303 59.687 58.200 0.306 0.000 0.995 15 S CB 0.220 63.536 63.200 0.192 0.000 0.944 15 S HN 2.282 nan 8.310 nan 0.000 0.529 16 I N 1.666 122.389 120.570 0.255 0.000 6.738 16 I HA -0.068 4.101 4.170 -0.000 0.000 0.126 16 I C -0.004 176.226 176.117 0.189 0.000 1.829 16 I CA 0.726 62.133 61.300 0.179 0.000 2.040 16 I CB -2.598 35.468 38.000 0.111 0.000 3.535 16 I HN 0.505 nan 8.210 nan 0.000 0.170 17 R N 2.308 122.958 120.500 0.250 0.000 2.674 17 R HA 1.007 5.346 4.340 -0.000 0.000 0.266 17 R C 0.101 176.778 176.300 0.629 0.000 1.016 17 R CA -1.026 55.306 56.100 0.386 0.000 1.062 17 R CB 0.977 31.578 30.300 0.501 0.000 1.142 17 R HN 1.626 nan 8.270 nan 0.000 0.517 18 L N 1.023 122.619 121.223 0.623 0.000 2.629 18 L HA -0.120 4.220 4.340 -0.000 0.000 0.595 18 L C -2.323 174.408 176.870 -0.232 0.000 1.000 18 L CA -0.070 54.868 54.840 0.164 0.000 1.304 18 L CB -0.920 41.205 42.059 0.109 0.000 1.841 18 L HN 0.656 nan 8.230 nan 0.000 0.901 19 P HA 0.168 nan 4.420 nan 0.000 0.268 19 P C 0.312 177.289 177.300 -0.538 0.000 1.205 19 P CA 0.474 62.901 63.100 -1.122 0.000 0.771 19 P CB 1.159 32.295 31.700 -0.940 0.000 0.858 20 A N 2.773 125.250 122.820 -0.572 0.000 2.081 20 A HA -0.024 4.295 4.320 -0.000 0.000 0.214 20 A C 1.015 178.225 177.584 -0.623 0.000 1.158 20 A CA 0.984 52.668 52.037 -0.588 0.000 0.724 20 A CB -0.860 17.699 19.000 -0.735 0.000 0.826 20 A HN 0.703 nan 8.150 nan 0.000 0.463 21 H N -1.735 117.252 119.070 -0.139 0.000 2.923 21 H HA 0.499 5.055 4.556 -0.000 0.000 0.268 21 H C -0.377 174.884 175.328 -0.111 0.000 1.148 21 H CA -0.384 55.606 56.048 -0.096 0.000 1.146 21 H CB 0.480 30.198 29.762 -0.072 0.000 1.607 21 H HN 0.221 nan 8.280 nan 0.000 0.566 22 L N 1.274 122.439 121.223 -0.097 0.000 2.331 22 L HA 0.449 4.789 4.340 -0.000 0.000 0.275 22 L C 0.272 177.175 176.870 0.054 0.000 1.022 22 L CA -1.008 53.776 54.840 -0.093 0.000 0.812 22 L CB 1.852 43.738 42.059 -0.289 0.000 1.257 22 L HN 0.154 nan 8.230 nan 0.000 0.435 23 R N 1.638 122.253 120.500 0.192 0.000 2.640 23 R HA 0.064 4.403 4.340 -0.000 0.000 0.270 23 R C 0.640 177.133 176.300 0.322 0.000 1.024 23 R CA -0.040 56.202 56.100 0.235 0.000 1.085 23 R CB 0.423 30.877 30.300 0.255 0.000 0.963 23 R HN 0.566 nan 8.270 nan 0.000 0.426 24 L N 2.484 123.783 121.223 0.126 0.000 2.599 24 L HA -0.018 4.321 4.340 -0.000 0.000 0.230 24 L C 0.186 177.027 176.870 -0.048 0.000 1.141 24 L CA 0.704 55.579 54.840 0.058 0.000 0.877 24 L CB -0.190 41.871 42.059 0.003 0.000 1.009 24 L HN 0.496 nan 8.230 nan 0.000 0.447 25 Q N -0.213 119.561 119.800 -0.043 0.000 2.462 25 Q HA 0.230 4.570 4.340 -0.000 0.000 0.247 25 Q C -1.906 173.818 176.000 -0.461 0.000 1.044 25 Q CA -1.897 53.819 55.803 -0.145 0.000 0.803 25 Q CB 1.232 30.040 28.738 0.116 0.000 1.190 25 Q HN -0.099 nan 8.270 nan 0.000 0.507 26 P HA -0.200 nan 4.420 nan 0.000 0.218 26 P C 0.945 177.682 177.300 -0.938 0.000 1.146 26 P CA 1.003 62.992 63.100 -1.851 0.000 0.813 26 P CB 0.214 30.972 31.700 -1.570 0.000 0.778 27 I N -2.210 118.004 120.570 -0.594 0.000 2.567 27 I HA -0.242 3.928 4.170 -0.000 0.000 0.257 27 I C 1.225 177.063 176.117 -0.464 0.000 1.184 27 I CA 1.435 62.440 61.300 -0.491 0.000 1.451 27 I CB -0.104 37.581 38.000 -0.526 0.000 1.089 27 I HN -0.042 nan 8.210 nan 0.000 0.441 28 Y N -1.188 119.022 120.300 -0.150 0.000 2.482 28 Y HA 0.040 4.590 4.550 0.000 0.000 0.270 28 Y C 0.353 176.349 175.900 0.160 0.000 1.152 28 Y CA -0.669 57.435 58.100 0.006 0.000 1.292 28 Y CB -0.109 38.365 38.460 0.024 0.000 1.070 28 Y HN 0.067 nan 8.280 nan 0.000 0.528 29 W N 2.552 123.881 121.300 0.048 0.000 2.308 29 W HA 0.187 4.846 4.660 -0.001 0.000 0.324 29 W C 0.940 177.474 176.519 0.024 0.000 1.387 29 W CA -1.029 56.328 57.345 0.020 0.000 1.250 29 W CB 0.044 29.478 29.460 -0.043 0.000 1.257 29 W HN -0.039 nan 8.180 nan 0.000 0.554 30 S N 2.772 118.614 115.700 0.237 0.000 2.617 30 S HA 0.196 4.666 4.470 -0.000 0.000 0.259 30 S C 1.419 176.102 174.600 0.140 0.000 1.301 30 S CA -0.368 57.921 58.200 0.148 0.000 0.984 30 S CB 1.046 64.306 63.200 0.100 0.000 0.954 30 S HN 0.530 nan 8.310 nan 0.000 0.572 31 R N 0.534 121.101 120.500 0.111 0.000 2.105 31 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 31 R C 1.202 177.561 176.300 0.099 0.000 1.135 31 R CA 2.360 58.527 56.100 0.112 0.000 0.967 31 R CB -0.853 29.502 30.300 0.091 0.000 0.861 31 R HN 0.834 nan 8.270 nan 0.000 0.442 32 D N -0.029 120.413 120.400 0.071 0.000 2.149 32 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 32 D C 1.273 177.582 176.300 0.015 0.000 0.972 32 D CA 1.330 55.358 54.000 0.047 0.000 0.835 32 D CB -0.156 40.664 40.800 0.033 0.000 0.966 32 D HN 0.255 nan 8.370 nan 0.000 0.476 33 D N 0.022 120.411 120.400 -0.019 0.000 2.144 33 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 33 D C 2.152 178.310 176.300 -0.237 0.000 0.984 33 D CA 0.429 54.318 54.000 -0.185 0.000 0.834 33 D CB -0.244 40.411 40.800 -0.242 0.000 0.955 33 D HN 0.084 nan 8.370 nan 0.000 0.465 34 V N 1.216 121.132 119.914 0.003 0.000 2.407 34 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 34 V C 2.473 178.710 176.094 0.239 0.000 1.055 34 V CA 1.720 64.123 62.300 0.172 0.000 1.049 34 V CB -0.680 31.302 31.823 0.265 0.000 0.662 34 V HN 0.187 nan 8.190 nan 0.000 0.455 35 A N -0.965 121.951 122.820 0.161 0.000 1.930 35 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 35 A C 2.170 179.829 177.584 0.125 0.000 1.175 35 A CA 1.310 53.441 52.037 0.155 0.000 0.627 35 A CB -0.362 18.707 19.000 0.115 0.000 0.815 35 A HN 0.503 nan 8.150 nan 0.000 0.443 36 Q N -1.750 118.095 119.800 0.075 0.000 2.172 36 Q HA -0.171 4.168 4.340 -0.000 0.000 0.200 36 Q C 1.767 177.850 176.000 0.137 0.000 0.964 36 Q CA 1.299 57.143 55.803 0.069 0.000 0.855 36 Q CB -0.514 28.225 28.738 0.002 0.000 0.918 36 Q HN 0.927 nan 8.270 nan 0.000 0.444 37 W N 1.363 122.595 121.300 -0.113 0.000 2.363 37 W HA -0.127 4.533 4.660 -0.001 0.000 0.296 37 W C 1.552 178.217 176.519 0.242 0.000 1.212 37 W CA 1.136 58.472 57.345 -0.015 0.000 1.260 37 W CB -0.315 28.957 29.460 -0.313 0.000 1.131 37 W HN 0.061 nan 8.180 nan 0.000 0.530 38 L N 0.614 121.861 121.223 0.040 0.000 2.093 38 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 38 L C 2.638 179.478 176.870 -0.051 0.000 1.085 38 L CA 1.677 56.441 54.840 -0.127 0.000 0.755 38 L CB -0.962 41.144 42.059 0.078 0.000 0.904 38 L HN -0.079 nan 8.230 nan 0.000 0.435 39 K N -0.297 120.134 120.400 0.052 0.000 2.057 39 K HA -0.249 4.071 4.320 -0.000 0.000 0.206 39 K C 2.135 178.777 176.600 0.070 0.000 1.050 39 K CA 1.708 58.031 56.287 0.059 0.000 0.935 39 K CB -0.285 32.266 32.500 0.084 0.000 0.715 39 K HN 0.298 nan 8.250 nan 0.000 0.439 40 W N 1.206 122.470 121.300 -0.060 0.000 2.358 40 W HA -0.167 4.494 4.660 0.000 0.000 0.303 40 W C 1.813 178.289 176.519 -0.070 0.000 1.208 40 W CA 2.061 59.375 57.345 -0.050 0.000 1.274 40 W CB -0.446 29.006 29.460 -0.015 0.000 1.138 40 W HN 0.135 nan 8.180 nan 0.000 0.515 41 A N 0.415 123.064 122.820 -0.285 0.000 1.883 41 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 41 A C 2.043 179.480 177.584 -0.245 0.000 1.186 41 A CA 2.060 53.831 52.037 -0.445 0.000 0.624 41 A CB -1.308 17.409 19.000 -0.472 0.000 0.822 41 A HN 0.548 nan 8.150 nan 0.000 0.444 42 E N -0.047 120.048 120.200 -0.175 0.000 2.058 42 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 42 E C 1.935 178.456 176.600 -0.133 0.000 0.997 42 E CA 1.549 57.888 56.400 -0.102 0.000 0.801 42 E CB -0.257 29.409 29.700 -0.056 0.000 0.746 42 E HN 0.758 nan 8.360 nan 0.000 0.450 43 N N -0.155 118.433 118.700 -0.186 0.000 2.135 43 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 43 N C 1.929 177.244 175.510 -0.325 0.000 1.027 43 N CA 1.115 54.046 53.050 -0.199 0.000 0.849 43 N CB -0.107 38.294 38.487 -0.143 0.000 1.002 43 N HN 0.132 nan 8.380 nan 0.000 0.425 44 E N 0.632 120.473 120.200 -0.598 0.000 2.153 44 E HA -0.107 4.242 4.350 -0.000 0.000 0.194 44 E C 0.605 176.660 176.600 -0.907 0.000 0.988 44 E CA 1.373 57.235 56.400 -0.896 0.000 0.811 44 E CB -0.070 28.683 29.700 -1.579 0.000 0.746 44 E HN 0.349 nan 8.360 nan 0.000 0.466 45 F N -0.409 119.335 119.950 -0.345 0.000 2.661 45 F HA 0.327 4.854 4.527 -0.000 0.000 0.306 45 F C 0.457 176.159 175.800 -0.164 0.000 1.094 45 F CA 0.034 57.891 58.000 -0.238 0.000 1.254 45 F CB 0.519 39.367 39.000 -0.253 0.000 1.040 45 F HN -0.235 nan 8.300 nan 0.000 0.562 46 S N 1.399 117.067 115.700 -0.052 0.000 3.614 46 S HA -0.199 4.271 4.470 -0.000 0.000 0.360 46 S C 0.202 174.791 174.600 -0.018 0.000 1.023 46 S CA 0.091 58.265 58.200 -0.043 0.000 1.114 46 S CB -2.052 61.123 63.200 -0.041 0.000 0.907 46 S HN 0.276 nan 8.310 nan 0.000 0.470 47 L N 0.608 121.824 121.223 -0.011 0.000 2.456 47 L HA 0.364 4.704 4.340 -0.000 0.000 0.257 47 L C 1.206 178.067 176.870 -0.016 0.000 1.162 47 L CA -0.524 54.313 54.840 -0.006 0.000 0.808 47 L CB 0.497 42.556 42.059 -0.001 0.000 1.136 47 L HN 0.149 nan 8.230 nan 0.000 0.466 48 S N 0.854 116.546 115.700 -0.013 0.000 2.573 48 S HA 0.116 4.586 4.470 -0.000 0.000 0.277 48 S C -2.191 172.421 174.600 0.020 0.000 1.346 48 S CA -0.775 57.415 58.200 -0.018 0.000 1.034 48 S CB 0.382 63.548 63.200 -0.057 0.000 0.879 48 S HN 0.342 nan 8.310 nan 0.000 0.528 49 P HA 0.146 nan 4.420 nan 0.000 0.264 49 P C -0.901 176.432 177.300 0.056 0.000 1.193 49 P CA 0.303 63.419 63.100 0.028 0.000 0.763 49 P CB 0.098 31.811 31.700 0.021 0.000 0.810 50 I N 2.435 123.039 120.570 0.056 0.000 2.339 50 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 50 I C 0.798 176.960 176.117 0.075 0.000 0.994 50 I CA -0.671 60.678 61.300 0.082 0.000 1.191 50 I CB 0.964 39.026 38.000 0.103 0.000 1.343 50 I HN 0.275 nan 8.210 nan 0.000 0.458 51 D N 4.558 124.997 120.400 0.065 0.000 2.425 51 D HA -0.032 4.608 4.640 -0.000 0.000 0.247 51 D C 1.295 177.643 176.300 0.080 0.000 1.147 51 D CA 0.120 54.152 54.000 0.053 0.000 0.879 51 D CB 1.252 42.069 40.800 0.027 0.000 1.179 51 D HN 0.712 nan 8.370 nan 0.000 0.456 52 S N 3.621 119.369 115.700 0.079 0.000 2.402 52 S HA -0.201 4.269 4.470 -0.000 0.000 0.233 52 S C 1.039 175.706 174.600 0.112 0.000 1.030 52 S CA 0.725 58.987 58.200 0.103 0.000 1.003 52 S CB -0.030 63.218 63.200 0.080 0.000 0.813 52 S HN 0.520 nan 8.310 nan 0.000 0.477 53 N N 1.904 120.645 118.700 0.069 0.000 2.389 53 N HA 0.120 4.860 4.740 -0.000 0.000 0.237 53 N C 0.952 176.463 175.510 0.002 0.000 1.148 53 N CA 0.860 53.939 53.050 0.048 0.000 0.854 53 N CB 0.227 38.730 38.487 0.027 0.000 1.115 53 N HN 0.801 nan 8.380 nan 0.000 0.492 54 T N -3.133 111.422 114.554 0.001 0.000 3.035 54 T HA 0.133 4.483 4.350 -0.000 0.000 0.259 54 T C 0.455 174.862 174.700 -0.488 0.000 1.078 54 T CA 0.449 62.422 62.100 -0.212 0.000 1.132 54 T CB -0.162 68.590 68.868 -0.193 0.000 0.900 54 T HN 0.037 nan 8.240 nan 0.000 0.480 55 F N 1.882 121.871 119.950 0.064 0.000 2.622 55 F HA 0.425 4.952 4.527 -0.000 0.000 0.338 55 F C -0.191 175.650 175.800 0.069 0.000 1.334 55 F CA -1.153 56.882 58.000 0.058 0.000 1.179 55 F CB 0.668 39.732 39.000 0.106 0.000 1.471 55 F HN 0.027 nan 8.300 nan 0.000 0.576 56 E N 4.660 124.944 120.200 0.139 0.000 1.842 56 E HA 0.288 4.638 4.350 -0.000 0.000 0.278 56 E C -0.035 176.630 176.600 0.109 0.000 1.171 56 E CA -0.009 56.457 56.400 0.110 0.000 1.127 56 E CB 0.126 29.861 29.700 0.059 0.000 1.100 56 E HN 0.595 nan 8.360 nan 0.000 0.456 57 M N -0.440 119.246 119.600 0.143 0.000 2.853 57 M HA 0.313 4.793 4.480 -0.000 0.000 0.273 57 M C -1.355 175.028 176.300 0.138 0.000 1.128 57 M CA -1.340 54.034 55.300 0.123 0.000 0.814 57 M CB 1.192 33.866 32.600 0.123 0.000 1.667 57 M HN 0.013 nan 8.290 nan 0.000 0.519 58 N N 0.917 119.682 118.700 0.110 0.000 2.366 58 N HA 0.525 5.264 4.740 -0.000 0.000 0.277 58 N C 0.872 176.452 175.510 0.116 0.000 1.275 58 N CA 0.184 53.309 53.050 0.124 0.000 0.964 58 N CB -0.049 38.495 38.487 0.094 0.000 1.167 58 N HN 0.887 nan 8.380 nan 0.000 0.568 59 G N -0.741 108.133 108.800 0.124 0.000 2.422 59 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 59 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 59 G C 1.244 176.083 174.900 -0.102 0.000 1.140 59 G CA 0.464 45.563 45.100 -0.001 0.000 0.775 59 G HN 0.586 nan 8.290 nan 0.000 0.545 60 K N 0.425 120.776 120.400 -0.081 0.000 2.032 60 K HA -0.044 4.276 4.320 -0.000 0.000 0.209 60 K C 2.940 179.515 176.600 -0.041 0.000 1.048 60 K CA 1.173 57.406 56.287 -0.090 0.000 0.927 60 K CB -0.222 32.231 32.500 -0.079 0.000 0.712 60 K HN 0.274 nan 8.250 nan 0.000 0.441 61 A N 1.067 123.886 122.820 -0.001 0.000 1.930 61 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 61 A C 2.046 179.656 177.584 0.043 0.000 1.175 61 A CA 1.002 53.054 52.037 0.025 0.000 0.627 61 A CB -0.451 18.576 19.000 0.044 0.000 0.815 61 A HN 0.215 nan 8.150 nan 0.000 0.443 62 L N -0.347 120.902 121.223 0.043 0.000 2.079 62 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 62 L C 2.125 179.059 176.870 0.107 0.000 1.081 62 L CA 1.536 56.411 54.840 0.060 0.000 0.752 62 L CB -0.334 41.736 42.059 0.018 0.000 0.896 62 L HN 0.401 nan 8.230 nan 0.000 0.433 63 L N -1.565 119.667 121.223 0.015 0.000 2.478 63 L HA -0.120 4.220 4.340 -0.000 0.000 0.223 63 L C 2.055 178.965 176.870 0.067 0.000 1.140 63 L CA 0.360 55.203 54.840 0.006 0.000 0.842 63 L CB -0.272 41.723 42.059 -0.107 0.000 0.953 63 L HN 0.277 nan 8.230 nan 0.000 0.452 64 L N -0.735 120.532 121.223 0.074 0.000 2.307 64 L HA 0.035 4.375 4.340 -0.000 0.000 0.211 64 L C 0.964 177.913 176.870 0.131 0.000 1.099 64 L CA 0.008 54.895 54.840 0.077 0.000 0.816 64 L CB 0.021 42.104 42.059 0.041 0.000 0.952 64 L HN 0.149 nan 8.230 nan 0.000 0.455 65 L N 0.421 121.759 121.223 0.192 0.000 2.483 65 L HA 0.059 4.399 4.340 -0.000 0.000 0.276 65 L C 0.849 177.944 176.870 0.375 0.000 1.213 65 L CA -0.108 54.877 54.840 0.241 0.000 0.843 65 L CB 0.402 42.566 42.059 0.174 0.000 1.107 65 L HN 0.207 nan 8.230 nan 0.000 0.487 66 T N -1.378 113.329 114.554 0.255 0.000 2.881 66 T HA 0.170 4.520 4.350 -0.000 0.000 0.278 66 T C 0.878 175.639 174.700 0.101 0.000 0.982 66 T CA -0.848 61.339 62.100 0.146 0.000 0.989 66 T CB 1.571 70.461 68.868 0.037 0.000 1.058 66 T HN 0.619 nan 8.240 nan 0.000 0.529 67 K N 0.424 120.547 120.400 -0.462 0.000 2.103 67 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 67 K C 2.100 178.662 176.600 -0.063 0.000 1.048 67 K CA 1.727 57.637 56.287 -0.629 0.000 0.930 67 K CB -0.081 31.893 32.500 -0.877 0.000 0.716 67 K HN 0.736 nan 8.250 nan 0.000 0.444 68 E N 0.490 120.673 120.200 -0.028 0.000 2.208 68 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 68 E C 1.157 177.834 176.600 0.128 0.000 0.988 68 E CA 0.940 57.371 56.400 0.052 0.000 0.828 68 E CB -0.177 29.534 29.700 0.017 0.000 0.763 68 E HN 0.419 nan 8.360 nan 0.000 0.478 69 D N 0.541 121.029 120.400 0.146 0.000 2.123 69 D HA -0.048 4.592 4.640 -0.000 0.000 0.200 69 D C 1.802 178.232 176.300 0.216 0.000 0.976 69 D CA 0.581 54.663 54.000 0.137 0.000 0.831 69 D CB -0.468 40.384 40.800 0.086 0.000 0.974 69 D HN 0.133 nan 8.370 nan 0.000 0.469 70 F N 1.488 121.577 119.950 0.231 0.000 2.095 70 F HA -0.111 4.416 4.527 -0.001 0.000 0.298 70 F C 2.565 178.509 175.800 0.240 0.000 1.104 70 F CA 1.206 59.423 58.000 0.362 0.000 1.232 70 F CB -0.138 39.084 39.000 0.371 0.000 0.987 70 F HN -0.158 nan 8.300 nan 0.000 0.475 71 R N -1.434 119.266 120.500 0.334 0.000 2.096 71 R HA -0.213 4.126 4.340 -0.000 0.000 0.235 71 R C 2.127 178.503 176.300 0.127 0.000 1.127 71 R CA 1.587 57.801 56.100 0.190 0.000 0.968 71 R CB -0.775 29.601 30.300 0.127 0.000 0.861 71 R HN 0.341 nan 8.270 nan 0.000 0.440 72 Y N 1.314 121.629 120.300 0.026 0.000 2.242 72 Y HA -0.161 4.388 4.550 -0.000 0.000 0.291 72 Y C 2.161 178.014 175.900 -0.077 0.000 1.137 72 Y CA 1.523 59.606 58.100 -0.029 0.000 1.181 72 Y CB 0.127 38.568 38.460 -0.031 0.000 0.989 72 Y HN -0.118 nan 8.280 nan 0.000 0.527 73 R N -1.131 119.401 120.500 0.053 0.000 2.119 73 R HA 0.026 4.366 4.340 -0.000 0.000 0.222 73 R C 0.549 176.749 176.300 -0.167 0.000 1.088 73 R CA 1.109 57.110 56.100 -0.165 0.000 0.984 73 R CB 0.032 30.029 30.300 -0.504 0.000 0.884 73 R HN 0.064 nan 8.270 nan 0.000 0.447 74 S N 0.265 115.951 115.700 -0.023 0.000 2.389 74 S HA 0.287 4.756 4.470 -0.000 0.000 0.201 74 S C -2.282 172.318 174.600 -0.000 0.000 1.422 74 S CA -1.734 56.480 58.200 0.023 0.000 1.216 74 S CB 1.209 64.530 63.200 0.202 0.000 1.130 74 S HN -0.155 nan 8.310 nan 0.000 0.465 75 P HA -0.126 nan 4.420 nan 0.000 0.216 75 P C 1.025 178.266 177.300 -0.099 0.000 1.150 75 P CA 1.233 64.224 63.100 -0.181 0.000 0.837 75 P CB 0.051 31.537 31.700 -0.358 0.000 0.786 76 H N -1.742 117.341 119.070 0.022 0.000 2.436 76 H HA 0.207 4.763 4.556 -0.000 0.000 0.294 76 H C 1.251 176.598 175.328 0.031 0.000 1.048 76 H CA 1.290 57.350 56.048 0.020 0.000 1.353 76 H CB -0.208 29.561 29.762 0.011 0.000 1.414 76 H HN 0.121 nan 8.280 nan 0.000 0.536 77 S N -0.940 114.860 115.700 0.167 0.000 2.787 77 S HA 0.164 4.634 4.470 -0.000 0.000 0.255 77 S C 2.078 176.773 174.600 0.158 0.000 1.051 77 S CA 0.219 58.494 58.200 0.125 0.000 1.124 77 S CB 0.966 64.230 63.200 0.108 0.000 1.104 77 S HN 0.480 nan 8.310 nan 0.000 0.623 78 G N 3.746 112.675 108.800 0.215 0.000 2.459 78 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 78 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 78 G C 1.230 176.306 174.900 0.294 0.000 1.183 78 G CA 1.580 46.897 45.100 0.361 0.000 0.776 78 G HN 0.623 nan 8.290 nan 0.000 0.552 79 D N 0.655 121.151 120.400 0.161 0.000 2.123 79 D HA -0.130 4.509 4.640 -0.000 0.000 0.196 79 D C 1.977 178.313 176.300 0.060 0.000 0.992 79 D CA 1.213 55.267 54.000 0.090 0.000 0.833 79 D CB -0.645 40.185 40.800 0.050 0.000 0.954 79 D HN 0.252 nan 8.370 nan 0.000 0.455 80 E N 0.705 120.918 120.200 0.021 0.000 2.070 80 E HA -0.120 4.230 4.350 -0.000 0.000 0.197 80 E C 2.462 179.004 176.600 -0.097 0.000 1.004 80 E CA 0.559 56.912 56.400 -0.078 0.000 0.805 80 E CB -0.386 29.244 29.700 -0.117 0.000 0.744 80 E HN 0.411 nan 8.360 nan 0.000 0.451 81 L N -0.445 120.778 121.223 0.001 0.000 2.093 81 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 81 L C 2.573 179.467 176.870 0.040 0.000 1.085 81 L CA 1.289 56.173 54.840 0.073 0.000 0.755 81 L CB -0.565 41.645 42.059 0.252 0.000 0.904 81 L HN 0.185 nan 8.230 nan 0.000 0.435 82 Y N 1.157 121.198 120.300 -0.432 0.000 2.145 82 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 82 Y C 2.628 178.345 175.900 -0.304 0.000 1.145 82 Y CA 1.681 59.302 58.100 -0.798 0.000 1.148 82 Y CB 0.029 38.023 38.460 -0.776 0.000 0.981 82 Y HN 0.137 nan 8.280 nan 0.000 0.507 83 E N 0.011 120.155 120.200 -0.094 0.000 2.150 83 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 83 E C 2.171 178.727 176.600 -0.073 0.000 0.985 83 E CA 1.005 57.349 56.400 -0.092 0.000 0.814 83 E CB -0.643 29.044 29.700 -0.022 0.000 0.752 83 E HN 0.478 nan 8.360 nan 0.000 0.466 84 L N 1.004 122.206 121.223 -0.035 0.000 2.046 84 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 84 L C 2.261 179.301 176.870 0.283 0.000 1.077 84 L CA 1.219 56.138 54.840 0.132 0.000 0.747 84 L CB -0.663 41.463 42.059 0.111 0.000 0.896 84 L HN 0.099 nan 8.230 nan 0.000 0.432 85 L N -0.648 120.677 121.223 0.171 0.000 2.083 85 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 85 L C 2.445 179.205 176.870 -0.184 0.000 1.083 85 L CA 1.670 56.479 54.840 -0.053 0.000 0.752 85 L CB -0.801 41.108 42.059 -0.249 0.000 0.899 85 L HN 0.370 nan 8.230 nan 0.000 0.433 86 Q N -1.187 118.452 119.800 -0.269 0.000 2.079 86 Q HA -0.248 4.091 4.340 -0.000 0.000 0.200 86 Q C 2.245 178.206 176.000 -0.065 0.000 0.974 86 Q CA 1.856 57.519 55.803 -0.233 0.000 0.840 86 Q CB -0.781 27.786 28.738 -0.285 0.000 0.898 86 Q HN 0.695 nan 8.270 nan 0.000 0.430 87 H N 0.827 119.855 119.070 -0.070 0.000 2.352 87 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 87 H C 1.930 177.273 175.328 0.024 0.000 1.097 87 H CA 1.634 57.685 56.048 0.004 0.000 1.311 87 H CB -0.216 29.583 29.762 0.061 0.000 1.377 87 H HN 0.148 nan 8.280 nan 0.000 0.504 88 I N -0.197 120.379 120.570 0.011 0.000 2.286 88 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 88 I C 2.075 178.108 176.117 -0.140 0.000 1.115 88 I CA 0.978 62.245 61.300 -0.054 0.000 1.392 88 I CB -0.166 37.861 38.000 0.044 0.000 1.065 88 I HN 0.273 nan 8.210 nan 0.000 0.418 89 L N 0.390 121.519 121.223 -0.157 0.000 2.109 89 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 89 L C 2.622 179.414 176.870 -0.130 0.000 1.086 89 L CA 1.072 55.813 54.840 -0.164 0.000 0.760 89 L CB -0.557 41.394 42.059 -0.180 0.000 0.910 89 L HN 0.200 nan 8.230 nan 0.000 0.437 90 K N 0.025 120.351 120.400 -0.123 0.000 2.025 90 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 90 K C 1.985 178.515 176.600 -0.117 0.000 1.049 90 K CA 1.164 57.391 56.287 -0.100 0.000 0.933 90 K CB 0.077 32.535 32.500 -0.069 0.000 0.714 90 K HN 0.256 nan 8.250 nan 0.000 0.438 91 Q N 0.232 119.922 119.800 -0.183 0.000 2.500 91 Q HA -0.038 4.302 4.340 -0.000 0.000 0.213 91 Q C 0.339 176.276 176.000 -0.104 0.000 0.974 91 Q CA 0.606 56.308 55.803 -0.169 0.000 0.918 91 Q CB 0.247 28.826 28.738 -0.266 0.000 0.980 91 Q HN 0.098 nan 8.270 nan 0.000 0.505 92 R N 1.329 121.771 120.500 -0.096 0.000 2.507 92 R HA 0.293 4.633 4.340 -0.000 0.000 0.298 92 R C -2.748 173.513 176.300 -0.065 0.000 1.087 92 R CA -1.944 54.113 56.100 -0.072 0.000 0.917 92 R CB 1.489 31.746 30.300 -0.071 0.000 1.173 92 R HN -0.078 nan 8.270 nan 0.000 0.472 93 P HA 0.164 nan 4.420 nan 0.000 0.271 93 P C 0.028 177.305 177.300 -0.037 0.000 1.218 93 P CA -0.032 63.042 63.100 -0.043 0.000 0.780 93 P CB 1.342 33.023 31.700 -0.032 0.000 0.901 94 G N 1.568 110.345 108.800 -0.037 0.000 2.992 94 G HA2 0.351 4.311 3.960 -0.000 0.000 0.201 94 G HA3 0.351 4.311 3.960 -0.000 0.000 0.201 94 G C 1.053 175.920 174.900 -0.055 0.000 2.057 94 G CA 0.457 45.532 45.100 -0.041 0.000 0.800 94 G HN 0.533 nan 8.290 nan 0.000 0.700 95 G N -0.383 108.384 108.800 -0.056 0.000 2.622 95 G HA2 0.387 4.346 3.960 -0.000 0.000 0.206 95 G HA3 0.387 4.346 3.960 -0.000 0.000 0.206 95 G C 0.976 175.819 174.900 -0.095 0.000 1.458 95 G CA 1.587 46.647 45.100 -0.068 0.000 0.919 95 G HN 0.964 nan 8.290 nan 0.000 0.508 96 G N -0.852 107.886 108.800 -0.104 0.000 2.844 96 G HA2 0.500 4.460 3.960 -0.000 0.000 0.204 96 G HA3 0.500 4.460 3.960 -0.000 0.000 0.204 96 G C 0.648 175.497 174.900 -0.085 0.000 1.815 96 G CA 0.518 45.568 45.100 -0.083 0.000 0.739 96 G HN 0.784 nan 8.290 nan 0.000 0.807 97 G N 0.000 108.744 108.800 -0.094 0.000 5.446 97 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 97 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 97 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925