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 3kuy_1_G DATA FIRST_RESID 14 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPKK 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 0.000 177.590 177.584 0.010 0.000 1.274 14 A CA 0.000 52.042 52.037 0.009 0.000 0.836 14 A CB 0.000 19.005 19.000 0.009 0.000 0.831 15 K N 0.855 121.262 120.400 0.012 0.000 2.328 15 K HA 0.807 5.127 4.320 -0.000 0.000 0.246 15 K C 0.454 177.064 176.600 0.017 0.000 0.955 15 K CA 0.230 56.525 56.287 0.014 0.000 0.817 15 K CB 1.502 34.009 32.500 0.013 0.000 1.208 15 K HN 0.962 nan 8.250 nan 0.000 0.432 16 T N -0.167 114.399 114.554 0.019 0.000 2.918 16 T HA 0.199 4.549 4.350 -0.000 0.000 0.302 16 T C 0.970 175.688 174.700 0.029 0.000 1.045 16 T CA -0.209 61.906 62.100 0.024 0.000 1.114 16 T CB 0.811 69.693 68.868 0.023 0.000 0.965 16 T HN 0.594 nan 8.240 nan 0.000 0.540 17 R N 1.263 121.785 120.500 0.038 0.000 2.152 17 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 17 R C 2.685 179.011 176.300 0.043 0.000 1.117 17 R CA 1.312 57.437 56.100 0.042 0.000 0.981 17 R CB -0.433 29.901 30.300 0.057 0.000 0.870 17 R HN 0.697 nan 8.270 nan 0.000 0.451 18 S N 0.501 116.229 115.700 0.046 0.000 2.383 18 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 18 S C 2.035 176.660 174.600 0.041 0.000 1.026 18 S CA 1.616 59.847 58.200 0.052 0.000 0.981 18 S CB -0.031 63.203 63.200 0.057 0.000 0.818 18 S HN 0.418 nan 8.310 nan 0.000 0.472 19 S N 2.068 117.787 115.700 0.032 0.000 2.406 19 S HA 0.035 4.505 4.470 -0.000 0.000 0.228 19 S C 1.717 176.329 174.600 0.020 0.000 1.020 19 S CA 0.381 58.596 58.200 0.025 0.000 0.965 19 S CB -0.289 62.923 63.200 0.020 0.000 0.798 19 S HN 0.382 nan 8.310 nan 0.000 0.488 20 R N 1.364 121.877 120.500 0.021 0.000 2.152 20 R HA 0.113 4.453 4.340 -0.000 0.000 0.232 20 R C 2.225 178.533 176.300 0.013 0.000 1.117 20 R CA 1.170 57.280 56.100 0.017 0.000 0.981 20 R CB -0.411 29.900 30.300 0.019 0.000 0.870 20 R HN 0.543 nan 8.270 nan 0.000 0.451 21 A N -0.210 122.620 122.820 0.017 0.000 2.195 21 A HA 0.241 4.561 4.320 -0.000 0.000 0.210 21 A C 1.252 178.840 177.584 0.006 0.000 1.165 21 A CA 0.654 52.696 52.037 0.009 0.000 0.806 21 A CB 0.274 19.283 19.000 0.015 0.000 0.847 21 A HN 0.384 nan 8.150 nan 0.000 0.482 22 G N -0.794 108.015 108.800 0.015 0.000 2.182 22 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.248 22 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.248 22 G C -0.170 174.746 174.900 0.027 0.000 1.042 22 G CA 0.474 45.584 45.100 0.016 0.000 0.775 22 G HN 0.461 nan 8.290 nan 0.000 0.501 23 L N -0.974 120.275 121.223 0.044 0.000 2.341 23 L HA 0.507 4.847 4.340 -0.000 0.000 0.267 23 L C 1.260 178.191 176.870 0.101 0.000 1.009 23 L CA -1.265 53.620 54.840 0.075 0.000 0.819 23 L CB 1.630 43.739 42.059 0.084 0.000 1.323 23 L HN -0.030 nan 8.230 nan 0.000 0.425 24 Q N 0.780 120.673 119.800 0.155 0.000 2.302 24 Q HA 0.167 4.507 4.340 -0.000 0.000 0.202 24 Q C -0.096 175.998 176.000 0.157 0.000 0.936 24 Q CA 0.713 56.603 55.803 0.146 0.000 0.886 24 Q CB 0.189 29.028 28.738 0.168 0.000 0.986 24 Q HN 0.339 nan 8.270 nan 0.000 0.487 25 F N 2.855 122.815 119.950 0.015 0.000 2.418 25 F HA 0.170 4.696 4.527 -0.000 0.000 0.341 25 F C -1.663 174.151 175.800 0.022 0.000 1.120 25 F CA -2.411 55.601 58.000 0.019 0.000 1.232 25 F CB 0.457 39.470 39.000 0.022 0.000 1.175 25 F HN -0.108 nan 8.300 nan 0.000 0.569 26 P HA 0.101 nan 4.420 nan 0.000 0.274 26 P C 0.651 178.015 177.300 0.107 0.000 1.470 26 P CA 0.072 63.209 63.100 0.062 0.000 1.001 26 P CB 0.685 32.387 31.700 0.003 0.000 1.332 27 V N 3.858 123.836 119.914 0.108 0.000 2.324 27 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 27 V C 2.724 178.889 176.094 0.118 0.000 1.060 27 V CA 2.743 65.105 62.300 0.104 0.000 1.042 27 V CB -1.718 30.154 31.823 0.082 0.000 0.650 27 V HN 0.555 nan 8.190 nan 0.000 0.450 28 G N -0.369 108.491 108.800 0.100 0.000 2.514 28 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.217 28 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.217 28 G C 1.717 176.682 174.900 0.109 0.000 1.198 28 G CA 1.182 46.342 45.100 0.101 0.000 0.780 28 G HN 0.453 nan 8.290 nan 0.000 0.565 29 R N -0.228 120.322 120.500 0.083 0.000 2.073 29 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 29 R C 2.728 179.092 176.300 0.108 0.000 1.134 29 R CA 1.462 57.608 56.100 0.075 0.000 0.952 29 R CB -0.466 29.863 30.300 0.049 0.000 0.850 29 R HN 0.251 nan 8.270 nan 0.000 0.433 30 V N 0.687 120.675 119.914 0.124 0.000 2.282 30 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 30 V C 2.405 178.596 176.094 0.162 0.000 1.057 30 V CA 2.224 64.601 62.300 0.128 0.000 1.032 30 V CB -0.856 31.038 31.823 0.119 0.000 0.645 30 V HN 0.497 nan 8.190 nan 0.000 0.447 31 H N 0.543 119.647 119.070 0.056 0.000 2.352 31 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 31 H C 2.471 177.833 175.328 0.056 0.000 1.097 31 H CA 2.339 58.418 56.048 0.051 0.000 1.311 31 H CB -0.176 29.612 29.762 0.044 0.000 1.377 31 H HN 0.330 nan 8.280 nan 0.000 0.504 32 R N 0.127 120.721 120.500 0.156 0.000 2.066 32 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 32 R C 2.464 178.825 176.300 0.101 0.000 1.131 32 R CA 1.290 57.426 56.100 0.060 0.000 0.955 32 R CB -0.283 30.036 30.300 0.031 0.000 0.851 32 R HN 0.324 nan 8.270 nan 0.000 0.432 33 L N 0.870 122.168 121.223 0.124 0.000 2.275 33 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 33 L C 2.318 179.320 176.870 0.221 0.000 1.119 33 L CA 0.615 55.539 54.840 0.141 0.000 0.790 33 L CB -0.179 41.956 42.059 0.128 0.000 0.919 33 L HN 0.257 nan 8.230 nan 0.000 0.443 34 L N -0.728 120.632 121.223 0.229 0.000 2.023 34 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 34 L C 2.843 179.901 176.870 0.313 0.000 1.073 34 L CA 1.210 56.232 54.840 0.304 0.000 0.745 34 L CB -0.358 41.814 42.059 0.189 0.000 0.900 34 L HN 0.171 nan 8.230 nan 0.000 0.435 35 R N 0.362 120.987 120.500 0.209 0.000 2.083 35 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 35 R C 1.505 177.850 176.300 0.075 0.000 1.137 35 R CA 1.256 57.434 56.100 0.130 0.000 0.951 35 R CB -0.367 29.973 30.300 0.067 0.000 0.851 35 R HN 0.157 nan 8.270 nan 0.000 0.434 36 K N 0.351 120.790 120.400 0.065 0.000 2.790 36 K HA 0.052 4.372 4.320 -0.000 0.000 0.229 36 K C 0.838 177.431 176.600 -0.012 0.000 1.040 36 K CA 0.096 56.395 56.287 0.020 0.000 1.211 36 K CB 0.613 33.125 32.500 0.021 0.000 1.002 36 K HN 0.327 nan 8.250 nan 0.000 0.479 37 G N -0.184 108.588 108.800 -0.048 0.000 3.274 37 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.250 37 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.250 37 G C -0.302 174.177 174.900 -0.701 0.000 1.024 37 G CA -0.551 44.330 45.100 -0.365 0.000 0.840 37 G HN 0.380 nan 8.290 nan 0.000 0.522 38 N N -0.635 117.884 118.700 -0.300 0.000 2.705 38 N HA -0.230 4.510 4.740 -0.000 0.000 0.255 38 N C 0.300 175.647 175.510 -0.271 0.000 1.008 38 N CA 0.605 53.524 53.050 -0.218 0.000 0.742 38 N CB -1.223 37.151 38.487 -0.189 0.000 0.906 38 N HN 0.587 nan 8.380 nan 0.000 0.541 39 Y N -1.088 119.222 120.300 0.017 0.000 2.479 39 Y HA 0.501 5.052 4.550 0.000 0.000 0.283 39 Y C 1.360 177.266 175.900 0.009 0.000 1.109 39 Y CA 0.546 58.653 58.100 0.012 0.000 1.239 39 Y CB 0.605 39.073 38.460 0.014 0.000 1.108 39 Y HN 0.383 nan 8.280 nan 0.000 0.548 40 A N -0.727 122.187 122.820 0.158 0.000 2.599 40 A HA 0.350 4.670 4.320 -0.000 0.000 0.290 40 A C 0.283 177.906 177.584 0.065 0.000 1.101 40 A CA -0.661 51.429 52.037 0.088 0.000 0.674 40 A CB 0.844 19.892 19.000 0.079 0.000 1.277 40 A HN 0.015 nan 8.150 nan 0.000 0.419 41 E N 0.434 120.660 120.200 0.044 0.000 2.002 41 E HA -0.138 4.212 4.350 -0.000 0.000 0.205 41 E C 0.277 176.906 176.600 0.048 0.000 1.020 41 E CA 1.164 57.585 56.400 0.036 0.000 0.856 41 E CB -0.055 29.660 29.700 0.026 0.000 0.788 41 E HN 0.547 nan 8.360 nan 0.000 0.477 42 R N 0.008 120.536 120.500 0.047 0.000 2.573 42 R HA 0.458 4.798 4.340 -0.000 0.000 0.272 42 R C -0.690 175.651 176.300 0.069 0.000 1.009 42 R CA -0.456 55.678 56.100 0.056 0.000 1.059 42 R CB 1.722 32.046 30.300 0.041 0.000 1.112 42 R HN -0.051 nan 8.270 nan 0.000 0.517 43 V N 1.206 121.176 119.914 0.092 0.000 2.532 43 V HA 0.277 4.397 4.120 -0.000 0.000 0.294 43 V C 0.287 176.411 176.094 0.049 0.000 1.036 43 V CA -0.943 61.407 62.300 0.082 0.000 0.876 43 V CB 1.747 33.662 31.823 0.153 0.000 1.012 43 V HN 0.993 nan 8.190 nan 0.000 0.432 44 G N 2.743 111.537 108.800 -0.010 0.000 2.544 44 G HA2 0.411 4.371 3.960 -0.000 0.000 0.242 44 G HA3 0.411 4.371 3.960 -0.000 0.000 0.242 44 G C 1.157 176.010 174.900 -0.077 0.000 1.247 44 G CA 0.247 45.334 45.100 -0.022 0.000 0.840 44 G HN 1.117 nan 8.290 nan 0.000 0.578 45 A N 1.247 124.050 122.820 -0.029 0.000 2.032 45 A HA 0.016 4.336 4.320 -0.000 0.000 0.221 45 A C 2.341 179.885 177.584 -0.067 0.000 1.165 45 A CA 2.223 54.241 52.037 -0.033 0.000 0.645 45 A CB -0.345 18.668 19.000 0.021 0.000 0.807 45 A HN 1.131 nan 8.150 nan 0.000 0.453 46 G N -2.145 106.626 108.800 -0.048 0.000 3.126 46 G HA2 0.352 4.312 3.960 -0.000 0.000 0.224 46 G HA3 0.352 4.312 3.960 -0.000 0.000 0.224 46 G C 1.242 176.137 174.900 -0.009 0.000 1.142 46 G CA 0.893 45.985 45.100 -0.015 0.000 0.759 46 G HN 0.666 nan 8.290 nan 0.000 0.550 47 A N 1.614 124.389 122.820 -0.075 0.000 1.975 47 A HA 0.225 4.545 4.320 -0.000 0.000 0.215 47 A C 0.402 177.945 177.584 -0.068 0.000 1.170 47 A CA 1.017 53.008 52.037 -0.076 0.000 0.656 47 A CB -0.465 18.468 19.000 -0.112 0.000 0.821 47 A HN 0.288 nan 8.150 nan 0.000 0.449 48 P HA -0.020 nan 4.420 nan 0.000 0.222 48 P C 1.517 178.821 177.300 0.008 0.000 1.153 48 P CA 0.686 63.742 63.100 -0.075 0.000 0.798 48 P CB -0.025 31.587 31.700 -0.146 0.000 0.796 49 V N -0.882 119.038 119.914 0.011 0.000 2.244 49 V HA -0.272 3.848 4.120 -0.000 0.000 0.244 49 V C 2.308 178.438 176.094 0.061 0.000 1.042 49 V CA 1.756 64.078 62.300 0.036 0.000 1.006 49 V CB -1.433 30.406 31.823 0.027 0.000 0.641 49 V HN 0.030 nan 8.190 nan 0.000 0.446 50 Y N -0.032 120.241 120.300 -0.046 0.000 2.128 50 Y HA -0.305 4.245 4.550 0.000 0.000 0.284 50 Y C 2.413 178.281 175.900 -0.052 0.000 1.154 50 Y CA 1.948 60.018 58.100 -0.050 0.000 1.149 50 Y CB -0.105 38.321 38.460 -0.056 0.000 0.976 50 Y HN 0.218 nan 8.280 nan 0.000 0.505 51 L N 0.559 121.907 121.223 0.208 0.000 2.012 51 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 51 L C 2.415 179.317 176.870 0.054 0.000 1.073 51 L CA 2.249 57.155 54.840 0.111 0.000 0.748 51 L CB -1.485 40.594 42.059 0.033 0.000 0.891 51 L HN 0.254 nan 8.230 nan 0.000 0.431 52 A N -0.614 122.238 122.820 0.054 0.000 1.933 52 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 52 A C 2.454 180.003 177.584 -0.059 0.000 1.175 52 A CA 1.788 53.857 52.037 0.053 0.000 0.628 52 A CB -1.110 17.966 19.000 0.128 0.000 0.814 52 A HN 0.606 nan 8.150 nan 0.000 0.444 53 A N -0.371 122.416 122.820 -0.054 0.000 1.865 53 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 53 A C 2.218 179.726 177.584 -0.127 0.000 1.191 53 A CA 2.019 53.989 52.037 -0.112 0.000 0.623 53 A CB -1.135 17.758 19.000 -0.178 0.000 0.826 53 A HN 0.458 nan 8.150 nan 0.000 0.444 54 V N 0.022 119.887 119.914 -0.082 0.000 2.392 54 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 54 V C 2.565 178.622 176.094 -0.062 0.000 1.059 54 V CA 1.967 64.258 62.300 -0.015 0.000 1.051 54 V CB -0.781 31.080 31.823 0.063 0.000 0.658 54 V HN 0.543 nan 8.190 nan 0.000 0.455 55 L N -0.367 120.741 121.223 -0.192 0.000 2.027 55 L HA -0.185 4.155 4.340 -0.000 0.000 0.206 55 L C 2.576 179.028 176.870 -0.698 0.000 1.074 55 L CA 1.963 56.596 54.840 -0.346 0.000 0.745 55 L CB -0.583 41.311 42.059 -0.275 0.000 0.898 55 L HN 0.378 nan 8.230 nan 0.000 0.433 56 E N -0.184 119.395 120.200 -1.035 0.000 2.033 56 E HA -0.338 4.012 4.350 -0.000 0.000 0.199 56 E C 2.220 178.623 176.600 -0.329 0.000 1.011 56 E CA 2.005 57.851 56.400 -0.923 0.000 0.815 56 E CB -0.350 29.070 29.700 -0.466 0.000 0.755 56 E HN 0.400 nan 8.360 nan 0.000 0.451 57 Y N 1.097 121.236 120.300 -0.268 0.000 2.102 57 Y HA -0.276 4.273 4.550 -0.000 0.000 0.280 57 Y C 1.950 177.777 175.900 -0.122 0.000 1.178 57 Y CA 2.055 60.063 58.100 -0.153 0.000 1.146 57 Y CB -0.429 37.952 38.460 -0.131 0.000 0.968 57 Y HN 0.094 nan 8.280 nan 0.000 0.504 58 L N -0.817 120.212 121.223 -0.324 0.000 2.141 58 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 58 L C 2.313 179.027 176.870 -0.261 0.000 1.094 58 L CA 1.668 56.302 54.840 -0.343 0.000 0.763 58 L CB -0.714 41.275 42.059 -0.116 0.000 0.908 58 L HN 0.272 nan 8.230 nan 0.000 0.437 59 T N -0.200 114.231 114.554 -0.205 0.000 2.708 59 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 59 T C 2.039 176.683 174.700 -0.094 0.000 1.037 59 T CA 1.220 63.269 62.100 -0.085 0.000 1.146 59 T CB -0.288 68.597 68.868 0.028 0.000 0.865 59 T HN 0.430 nan 8.240 nan 0.000 0.435 60 A N 1.597 124.331 122.820 -0.144 0.000 1.883 60 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 60 A C 2.226 179.712 177.584 -0.162 0.000 1.186 60 A CA 2.158 54.123 52.037 -0.120 0.000 0.624 60 A CB -0.783 18.152 19.000 -0.107 0.000 0.822 60 A HN 0.496 nan 8.150 nan 0.000 0.444 61 E N 0.111 120.132 120.200 -0.299 0.000 2.033 61 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 61 E C 1.780 178.297 176.600 -0.139 0.000 1.011 61 E CA 1.786 58.032 56.400 -0.256 0.000 0.815 61 E CB -0.377 29.088 29.700 -0.391 0.000 0.755 61 E HN 0.605 nan 8.360 nan 0.000 0.451 62 I N 0.090 120.587 120.570 -0.122 0.000 2.226 62 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 62 I C 2.290 178.386 176.117 -0.035 0.000 1.100 62 I CA 0.945 62.208 61.300 -0.062 0.000 1.374 62 I CB -0.207 37.766 38.000 -0.044 0.000 1.057 62 I HN 0.212 nan 8.210 nan 0.000 0.413 63 L N 0.259 121.461 121.223 -0.034 0.000 2.056 63 L HA -0.231 4.109 4.340 -0.000 0.000 0.207 63 L C 2.567 179.424 176.870 -0.021 0.000 1.078 63 L CA 1.363 56.195 54.840 -0.013 0.000 0.749 63 L CB -0.602 41.457 42.059 -0.000 0.000 0.901 63 L HN 0.240 nan 8.230 nan 0.000 0.433 64 E N 1.038 121.216 120.200 -0.037 0.000 2.035 64 E HA -0.264 4.086 4.350 -0.000 0.000 0.204 64 E C 2.097 178.678 176.600 -0.031 0.000 1.025 64 E CA 1.926 58.304 56.400 -0.035 0.000 0.835 64 E CB -0.467 29.204 29.700 -0.047 0.000 0.764 64 E HN 0.361 nan 8.360 nan 0.000 0.457 65 L N -0.029 121.174 121.223 -0.033 0.000 2.056 65 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 65 L C 2.648 179.509 176.870 -0.016 0.000 1.078 65 L CA 1.105 55.931 54.840 -0.024 0.000 0.749 65 L CB -0.628 41.417 42.059 -0.023 0.000 0.901 65 L HN 0.310 nan 8.230 nan 0.000 0.433 66 A N 0.418 123.234 122.820 -0.005 0.000 1.908 66 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 66 A C 2.428 179.996 177.584 -0.025 0.000 1.181 66 A CA 1.785 53.833 52.037 0.018 0.000 0.627 66 A CB -1.396 17.630 19.000 0.043 0.000 0.818 66 A HN 0.441 nan 8.150 nan 0.000 0.445 67 G N 0.311 109.091 108.800 -0.034 0.000 2.476 67 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.218 67 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.218 67 G C 1.378 176.228 174.900 -0.083 0.000 1.164 67 G CA 1.326 46.391 45.100 -0.060 0.000 0.768 67 G HN 0.556 nan 8.290 nan 0.000 0.560 68 N N 1.366 120.031 118.700 -0.058 0.000 2.104 68 N HA -0.100 4.640 4.740 -0.000 0.000 0.190 68 N C 2.380 177.844 175.510 -0.077 0.000 1.024 68 N CA 1.518 54.535 53.050 -0.055 0.000 0.853 68 N CB -0.671 37.796 38.487 -0.034 0.000 1.008 68 N HN 0.353 nan 8.380 nan 0.000 0.424 69 A N 0.536 123.307 122.820 -0.082 0.000 2.015 69 A HA 0.150 4.470 4.320 -0.000 0.000 0.219 69 A C 2.310 179.731 177.584 -0.273 0.000 1.163 69 A CA 1.584 53.568 52.037 -0.089 0.000 0.646 69 A CB -0.663 18.339 19.000 0.002 0.000 0.806 69 A HN 0.317 nan 8.150 nan 0.000 0.448 70 A N 0.049 122.611 122.820 -0.430 0.000 1.858 70 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 70 A C 2.237 179.653 177.584 -0.280 0.000 1.190 70 A CA 1.685 53.354 52.037 -0.613 0.000 0.617 70 A CB -0.576 18.181 19.000 -0.405 0.000 0.827 70 A HN 0.545 nan 8.150 nan 0.000 0.443 71 R N -0.230 120.172 120.500 -0.164 0.000 2.113 71 R HA -0.222 4.118 4.340 -0.000 0.000 0.231 71 R C 1.637 177.891 176.300 -0.077 0.000 1.129 71 R CA 2.214 58.258 56.100 -0.093 0.000 0.915 71 R CB -0.680 29.582 30.300 -0.064 0.000 0.837 71 R HN 0.459 nan 8.270 nan 0.000 0.430 72 D N 0.231 120.590 120.400 -0.068 0.000 2.220 72 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 72 D C 0.879 177.163 176.300 -0.026 0.000 1.001 72 D CA 1.266 55.244 54.000 -0.038 0.000 0.875 72 D CB -0.367 40.418 40.800 -0.026 0.000 0.921 72 D HN 0.445 nan 8.370 nan 0.000 0.454 73 N N 0.278 118.954 118.700 -0.040 0.000 2.235 73 N HA -0.008 4.731 4.740 -0.000 0.000 0.209 73 N C -0.212 175.302 175.510 0.005 0.000 1.122 73 N CA -0.035 53.018 53.050 0.006 0.000 0.845 73 N CB 0.757 39.288 38.487 0.074 0.000 1.004 73 N HN -0.021 nan 8.380 nan 0.000 0.499 74 K N 0.077 120.466 120.400 -0.019 0.000 3.251 74 K HA -0.129 4.191 4.320 -0.000 0.000 0.282 74 K C -0.614 175.980 176.600 -0.011 0.000 1.201 74 K CA 0.858 57.138 56.287 -0.012 0.000 0.827 74 K CB -1.666 30.835 32.500 0.003 0.000 1.286 74 K HN 0.273 nan 8.250 nan 0.000 0.503 75 K N -0.682 119.695 120.400 -0.037 0.000 2.385 75 K HA 0.432 4.752 4.320 -0.000 0.000 0.248 75 K C 1.206 177.773 176.600 -0.055 0.000 0.955 75 K CA -0.011 56.260 56.287 -0.027 0.000 0.816 75 K CB 1.444 33.954 32.500 0.017 0.000 1.250 75 K HN 0.108 nan 8.250 nan 0.000 0.434 76 T N -2.222 112.319 114.554 -0.022 0.000 2.990 76 T HA 0.170 4.520 4.350 -0.000 0.000 0.249 76 T C 0.496 175.190 174.700 -0.010 0.000 1.039 76 T CA -0.100 61.986 62.100 -0.024 0.000 1.036 76 T CB 0.159 69.021 68.868 -0.011 0.000 0.994 76 T HN 0.331 nan 8.240 nan 0.000 0.489 77 R N 1.287 121.799 120.500 0.019 0.000 2.295 77 R HA 0.551 4.891 4.340 -0.000 0.000 0.324 77 R C -0.843 175.525 176.300 0.114 0.000 0.968 77 R CA -0.804 55.325 56.100 0.048 0.000 0.837 77 R CB 0.492 30.820 30.300 0.048 0.000 1.133 77 R HN 0.308 nan 8.270 nan 0.000 0.450 78 I N 6.999 127.636 120.570 0.111 0.000 2.598 78 I HA 0.064 4.234 4.170 -0.000 0.000 0.284 78 I C 0.548 176.777 176.117 0.188 0.000 1.140 78 I CA 0.239 61.671 61.300 0.220 0.000 1.420 78 I CB 0.439 38.507 38.000 0.113 0.000 1.387 78 I HN 0.554 nan 8.210 nan 0.000 0.553 79 I N 4.250 124.942 120.570 0.203 0.000 2.892 79 I HA 0.509 4.679 4.170 -0.000 0.000 0.306 79 I C -2.271 173.779 176.117 -0.111 0.000 1.078 79 I CA -2.324 58.954 61.300 -0.036 0.000 1.032 79 I CB 1.494 39.417 38.000 -0.130 0.000 1.229 79 I HN 0.209 nan 8.210 nan 0.000 0.435 80 P HA -0.287 nan 4.420 nan 0.000 0.222 80 P C 1.484 178.727 177.300 -0.094 0.000 1.159 80 P CA 1.819 64.881 63.100 -0.064 0.000 0.920 80 P CB -0.064 31.602 31.700 -0.056 0.000 0.793 81 R N -0.591 119.800 120.500 -0.181 0.000 2.119 81 R HA -0.209 4.131 4.340 -0.000 0.000 0.246 81 R C 2.114 178.343 176.300 -0.118 0.000 1.146 81 R CA 1.981 57.971 56.100 -0.183 0.000 0.962 81 R CB -1.629 28.509 30.300 -0.270 0.000 0.863 81 R HN 0.429 nan 8.270 nan 0.000 0.442 82 H N -1.076 117.993 119.070 -0.002 0.000 2.495 82 H HA 0.056 4.612 4.556 -0.000 0.000 0.287 82 H C 1.697 177.022 175.328 -0.005 0.000 1.033 82 H CA 1.032 57.079 56.048 -0.003 0.000 1.307 82 H CB 0.129 29.889 29.762 -0.003 0.000 1.401 82 H HN 0.150 nan 8.280 nan 0.000 0.555 83 L N 0.011 121.279 121.223 0.076 0.000 2.162 83 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 83 L C 2.554 179.440 176.870 0.026 0.000 1.086 83 L CA 0.643 55.509 54.840 0.044 0.000 0.778 83 L CB -0.126 41.948 42.059 0.025 0.000 0.928 83 L HN 0.197 nan 8.230 nan 0.000 0.446 84 Q N 0.977 120.786 119.800 0.014 0.000 1.993 84 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 84 Q C 2.183 178.193 176.000 0.017 0.000 0.984 84 Q CA 1.863 57.670 55.803 0.008 0.000 0.837 84 Q CB -0.418 28.316 28.738 -0.006 0.000 0.902 84 Q HN 0.402 nan 8.270 nan 0.000 0.423 85 L N 0.084 121.325 121.223 0.030 0.000 2.043 85 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 85 L C 2.483 179.371 176.870 0.030 0.000 1.075 85 L CA 1.194 56.056 54.840 0.036 0.000 0.752 85 L CB -1.002 41.093 42.059 0.060 0.000 0.891 85 L HN 0.352 nan 8.230 nan 0.000 0.432 86 A N -0.066 122.776 122.820 0.036 0.000 1.851 86 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 86 A C 2.366 179.955 177.584 0.008 0.000 1.195 86 A CA 2.089 54.137 52.037 0.019 0.000 0.622 86 A CB -0.951 18.061 19.000 0.020 0.000 0.831 86 A HN 0.162 nan 8.150 nan 0.000 0.444 87 V N 0.493 120.412 119.914 0.008 0.000 2.237 87 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 87 V C 2.633 178.730 176.094 0.004 0.000 1.046 87 V CA 2.110 64.412 62.300 0.003 0.000 1.007 87 V CB -0.822 31.002 31.823 0.002 0.000 0.638 87 V HN 0.492 nan 8.190 nan 0.000 0.445 88 R N 0.600 121.104 120.500 0.007 0.000 2.241 88 R HA -0.054 4.286 4.340 -0.000 0.000 0.224 88 R C 1.520 177.824 176.300 0.006 0.000 1.101 88 R CA 0.709 56.813 56.100 0.006 0.000 0.995 88 R CB -0.781 29.523 30.300 0.006 0.000 0.870 88 R HN 0.528 nan 8.270 nan 0.000 0.463 89 N N 1.223 119.928 118.700 0.007 0.000 2.398 89 N HA -0.057 4.683 4.740 -0.000 0.000 0.188 89 N C -0.629 174.884 175.510 0.004 0.000 1.122 89 N CA 0.387 53.441 53.050 0.006 0.000 0.866 89 N CB 0.238 38.730 38.487 0.008 0.000 0.970 89 N HN 0.211 nan 8.380 nan 0.000 0.462 90 D N 0.061 120.463 120.400 0.003 0.000 2.469 90 D HA 0.098 4.737 4.640 -0.000 0.000 0.251 90 D C 0.914 177.216 176.300 0.004 0.000 1.173 90 D CA -0.424 53.577 54.000 0.002 0.000 0.882 90 D CB 1.191 41.990 40.800 -0.002 0.000 1.129 90 D HN -0.099 nan 8.370 nan 0.000 0.549 91 E N 2.367 122.570 120.200 0.005 0.000 2.164 91 E HA -0.328 4.022 4.350 -0.000 0.000 0.206 91 E C 0.883 177.487 176.600 0.008 0.000 1.032 91 E CA 1.706 58.110 56.400 0.006 0.000 0.832 91 E CB 0.374 30.079 29.700 0.007 0.000 0.742 91 E HN 0.654 nan 8.360 nan 0.000 0.460 92 E N -0.210 119.996 120.200 0.009 0.000 2.030 92 E HA -0.105 4.245 4.350 -0.000 0.000 0.189 92 E C 2.395 179.001 176.600 0.009 0.000 0.974 92 E CA 0.612 57.019 56.400 0.012 0.000 0.807 92 E CB -0.107 29.605 29.700 0.019 0.000 0.771 92 E HN 0.277 nan 8.360 nan 0.000 0.451 93 L N 1.614 122.839 121.223 0.004 0.000 2.081 93 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 93 L C 2.404 179.275 176.870 0.001 0.000 1.080 93 L CA 1.059 55.898 54.840 -0.002 0.000 0.754 93 L CB -0.495 41.557 42.059 -0.012 0.000 0.893 93 L HN 0.169 nan 8.230 nan 0.000 0.433 94 N N 0.427 119.129 118.700 0.003 0.000 2.166 94 N HA -0.234 4.506 4.740 -0.000 0.000 0.186 94 N C 1.794 177.308 175.510 0.006 0.000 1.019 94 N CA 1.449 54.501 53.050 0.004 0.000 0.856 94 N CB -0.018 38.472 38.487 0.005 0.000 0.993 94 N HN 0.196 nan 8.380 nan 0.000 0.426 95 K N -0.283 120.121 120.400 0.007 0.000 2.031 95 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 95 K C 1.907 178.512 176.600 0.008 0.000 1.049 95 K CA 0.800 57.091 56.287 0.008 0.000 0.939 95 K CB -0.302 32.203 32.500 0.009 0.000 0.717 95 K HN 0.187 nan 8.250 nan 0.000 0.438 96 L N 1.390 122.619 121.223 0.009 0.000 2.079 96 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 96 L C 1.444 178.319 176.870 0.009 0.000 1.081 96 L CA 1.681 56.526 54.840 0.010 0.000 0.752 96 L CB -0.070 41.996 42.059 0.011 0.000 0.896 96 L HN 0.205 nan 8.230 nan 0.000 0.433 97 L N -1.172 120.055 121.223 0.007 0.000 2.965 97 L HA 0.271 4.611 4.340 -0.000 0.000 0.254 97 L C 1.898 178.772 176.870 0.007 0.000 1.220 97 L CA 0.302 55.147 54.840 0.007 0.000 1.023 97 L CB -0.435 41.627 42.059 0.005 0.000 1.355 97 L HN 0.258 nan 8.230 nan 0.000 0.545 98 G N 0.191 108.995 108.800 0.007 0.000 2.586 98 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 98 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 98 G C 1.255 176.159 174.900 0.006 0.000 1.128 98 G CA 0.217 45.321 45.100 0.006 0.000 0.774 98 G HN 0.288 nan 8.290 nan 0.000 0.543 99 R N -0.722 119.782 120.500 0.007 0.000 2.727 99 R HA 0.438 4.778 4.340 -0.000 0.000 0.410 99 R C -1.129 175.176 176.300 0.008 0.000 1.101 99 R CA -0.085 56.020 56.100 0.007 0.000 1.045 99 R CB 1.284 31.589 30.300 0.008 0.000 1.380 99 R HN 0.114 nan 8.270 nan 0.000 0.587 100 V N -0.289 119.629 119.914 0.007 0.000 2.876 100 V HA 0.457 4.577 4.120 -0.000 0.000 0.312 100 V C -0.267 175.830 176.094 0.006 0.000 1.085 100 V CA -0.703 61.601 62.300 0.008 0.000 0.945 100 V CB 2.566 34.395 31.823 0.009 0.000 1.017 100 V HN 0.092 nan 8.190 nan 0.000 0.428 101 T N 4.945 119.502 114.554 0.005 0.000 2.792 101 T HA 0.600 4.950 4.350 -0.000 0.000 0.280 101 T C -0.328 174.373 174.700 0.003 0.000 0.990 101 T CA -0.105 61.997 62.100 0.003 0.000 0.960 101 T CB 0.891 69.760 68.868 0.002 0.000 0.939 101 T HN 0.386 nan 8.240 nan 0.000 0.439 102 I N 3.374 123.944 120.570 0.000 0.000 2.291 102 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 102 I C 0.979 177.092 176.117 -0.005 0.000 1.064 102 I CA -0.598 60.702 61.300 -0.001 0.000 1.269 102 I CB 0.666 38.665 38.000 -0.002 0.000 1.418 102 I HN 0.679 nan 8.210 nan 0.000 0.485 103 A N 5.944 128.762 122.820 -0.005 0.000 2.561 103 A HA 0.062 4.382 4.320 -0.000 0.000 0.234 103 A C 0.971 178.546 177.584 -0.015 0.000 1.055 103 A CA 0.145 52.177 52.037 -0.008 0.000 0.756 103 A CB 0.162 19.159 19.000 -0.005 0.000 0.986 103 A HN 0.815 nan 8.150 nan 0.000 0.505 104 Q N -0.073 119.716 119.800 -0.017 0.000 2.481 104 Q HA -0.200 4.140 4.340 -0.000 0.000 0.258 104 Q C 1.038 177.016 176.000 -0.036 0.000 0.961 104 Q CA 1.418 57.205 55.803 -0.026 0.000 1.121 104 Q CB -1.974 26.747 28.738 -0.029 0.000 1.503 104 Q HN 1.274 nan 8.270 nan 0.000 0.544 105 G N -0.858 107.925 108.800 -0.029 0.000 2.662 105 G HA2 0.349 4.309 3.960 -0.000 0.000 0.212 105 G HA3 0.349 4.309 3.960 -0.000 0.000 0.212 105 G C 0.916 175.800 174.900 -0.028 0.000 1.141 105 G CA 1.015 46.096 45.100 -0.032 0.000 0.797 105 G HN 0.908 nan 8.290 nan 0.000 0.531 106 G N -0.773 108.015 108.800 -0.021 0.000 2.601 106 G HA2 0.068 4.028 3.960 -0.000 0.000 0.261 106 G HA3 0.068 4.028 3.960 -0.000 0.000 0.261 106 G C 0.052 174.946 174.900 -0.009 0.000 1.289 106 G CA 0.950 46.041 45.100 -0.015 0.000 0.920 106 G HN 1.571 nan 8.290 nan 0.000 0.571 107 V N -2.871 117.039 119.914 -0.006 0.000 3.040 107 V HA 0.801 4.920 4.120 -0.000 0.000 0.312 107 V C 0.648 176.742 176.094 0.000 0.000 1.115 107 V CA -1.305 60.993 62.300 -0.002 0.000 0.998 107 V CB 1.767 33.589 31.823 -0.001 0.000 1.042 107 V HN 1.064 nan 8.190 nan 0.000 0.433 108 L N 2.407 123.632 121.223 0.003 0.000 2.453 108 L HA 0.345 4.685 4.340 -0.000 0.000 0.272 108 L C -2.019 174.853 176.870 0.004 0.000 1.182 108 L CA -1.164 53.679 54.840 0.005 0.000 0.858 108 L CB 0.387 42.450 42.059 0.006 0.000 1.120 108 L HN 0.527 nan 8.230 nan 0.000 0.474 109 P HA 0.099 nan 4.420 nan 0.000 0.265 109 P C -0.966 176.336 177.300 0.004 0.000 1.222 109 P CA 0.181 63.284 63.100 0.005 0.000 0.767 109 P CB 0.322 32.026 31.700 0.006 0.000 0.801 110 N N 3.569 122.271 118.700 0.003 0.000 2.537 110 N HA 0.323 5.063 4.740 -0.000 0.000 0.281 110 N C -1.786 173.725 175.510 0.002 0.000 1.097 110 N CA -0.440 52.612 53.050 0.003 0.000 0.964 110 N CB 0.965 39.454 38.487 0.003 0.000 1.588 110 N HN 0.099 nan 8.380 nan 0.000 0.511 111 I N 2.253 122.825 120.570 0.002 0.000 2.406 111 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 111 I C 0.078 176.197 176.117 0.002 0.000 0.999 111 I CA -0.976 60.325 61.300 0.002 0.000 1.124 111 I CB 1.781 39.782 38.000 0.002 0.000 1.289 111 I HN 0.281 nan 8.210 nan 0.000 0.441 112 Q N 3.636 123.437 119.800 0.002 0.000 2.283 112 Q HA -0.017 4.323 4.340 -0.000 0.000 0.301 112 Q C 1.397 177.398 176.000 0.002 0.000 1.063 112 Q CA 0.250 56.053 55.803 0.002 0.000 0.952 112 Q CB 0.731 29.470 28.738 0.002 0.000 1.166 112 Q HN 0.911 nan 8.270 nan 0.000 0.381 113 S N 1.387 117.088 115.700 0.002 0.000 2.368 113 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 113 S C 1.667 176.268 174.600 0.001 0.000 1.030 113 S CA 1.115 59.316 58.200 0.002 0.000 0.999 113 S CB -0.367 62.834 63.200 0.002 0.000 0.844 113 S HN 0.463 nan 8.310 nan 0.000 0.459 114 V N 1.399 121.314 119.914 0.001 0.000 3.026 114 V HA 0.066 4.186 4.120 -0.000 0.000 0.265 114 V C 1.751 177.846 176.094 0.001 0.000 1.121 114 V CA 1.224 63.524 62.300 0.001 0.000 1.142 114 V CB -0.703 31.121 31.823 0.001 0.000 0.730 114 V HN 0.585 nan 8.190 nan 0.000 0.503 115 L N -0.613 120.611 121.223 0.001 0.000 2.558 115 L HA 0.211 4.551 4.340 -0.000 0.000 0.225 115 L C 0.628 177.498 176.870 0.001 0.000 1.128 115 L CA 0.069 54.910 54.840 0.001 0.000 0.868 115 L CB -0.061 41.999 42.059 0.001 0.000 1.006 115 L HN 0.220 nan 8.230 nan 0.000 0.454 116 L N 1.665 122.888 121.223 0.001 0.000 2.349 116 L HA 0.265 4.605 4.340 -0.000 0.000 0.275 116 L C -1.652 175.219 176.870 0.001 0.000 1.115 116 L CA -1.826 53.015 54.840 0.001 0.000 0.820 116 L CB 0.161 42.220 42.059 0.001 0.000 1.135 116 L HN -0.082 nan 8.230 nan 0.000 0.445 117 P HA 0.082 nan 4.420 nan 0.000 0.272 117 P C -1.013 176.288 177.300 0.001 0.000 1.223 117 P CA -0.536 62.565 63.100 0.001 0.000 0.784 117 P CB 0.611 32.312 31.700 0.001 0.000 0.923 118 K N 2.209 122.609 120.400 0.001 0.000 2.351 118 K HA 0.076 4.396 4.320 -0.000 0.000 0.287 118 K C 0.784 177.384 176.600 0.001 0.000 1.068 118 K CA 0.224 56.512 56.287 0.001 0.000 0.998 118 K CB 0.079 32.579 32.500 0.001 0.000 0.968 118 K HN 0.284 nan 8.250 nan 0.000 0.464 119 K N 0.000 120.401 120.400 0.001 0.000 2.780 119 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 119 K CA 0.000 56.288 56.287 0.001 0.000 0.838 119 K CB 0.000 32.501 32.500 0.001 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543