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 2hah_1_A DATA FIRST_RESID 5 DATA SEQUENCE GTTTTLEKRP EILIFVNGYP IKFLLDTGAD ITVLNRRDFQ VKNSIENGRQ DATA SEQUENCE MIGGIGGFIR GTNYINVHLE IRDENYKTQC IFGNVCVLED NSTPVNILGR DATA SEQUENCE DNMIKFNIRL VM 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.919 174.900 0.031 0.000 0.946 5 G CA 0.000 45.119 45.100 0.032 0.000 0.502 6 T N 1.337 115.927 114.554 0.060 0.000 2.916 6 T HA 0.633 4.983 4.350 0.000 0.000 0.298 6 T C -1.223 173.522 174.700 0.075 0.000 1.031 6 T CA -0.170 61.961 62.100 0.053 0.000 0.993 6 T CB 2.244 71.170 68.868 0.097 0.000 1.045 6 T HN 0.186 nan 8.240 nan 0.000 0.454 7 T N 2.849 117.425 114.554 0.036 0.000 2.779 7 T HA 0.587 4.937 4.350 0.000 0.000 0.280 7 T C -0.388 174.338 174.700 0.043 0.000 0.987 7 T CA -0.495 61.631 62.100 0.043 0.000 0.966 7 T CB 1.172 70.052 68.868 0.020 0.000 0.933 7 T HN 0.526 nan 8.240 nan 0.000 0.442 8 T N 3.316 117.915 114.554 0.074 0.000 2.791 8 T HA 0.493 4.843 4.350 0.000 0.000 0.288 8 T C 0.573 175.303 174.700 0.050 0.000 0.999 8 T CA -0.843 61.303 62.100 0.076 0.000 0.952 8 T CB 0.957 69.922 68.868 0.162 0.000 0.938 8 T HN 0.738 nan 8.240 nan 0.000 0.444 9 T N 1.103 115.675 114.554 0.031 0.000 2.849 9 T HA 0.499 4.849 4.350 0.000 0.000 0.284 9 T C 0.812 175.528 174.700 0.027 0.000 1.004 9 T CA -0.893 61.221 62.100 0.023 0.000 1.021 9 T CB 0.606 69.482 68.868 0.013 0.000 1.013 9 T HN 0.447 nan 8.240 nan 0.000 0.527 10 L N 1.331 122.567 121.223 0.022 0.000 2.848 10 L HA 0.204 4.544 4.340 0.000 0.000 0.240 10 L C 2.349 179.229 176.870 0.017 0.000 1.232 10 L CA -0.306 54.547 54.840 0.022 0.000 1.031 10 L CB -0.337 41.733 42.059 0.020 0.000 1.338 10 L HN 0.827 nan 8.230 nan 0.000 0.509 11 E N 1.453 121.662 120.200 0.014 0.000 2.204 11 E HA -0.134 4.217 4.350 0.000 0.000 0.194 11 E C 0.382 176.989 176.600 0.012 0.000 0.989 11 E CA 0.819 57.225 56.400 0.010 0.000 0.824 11 E CB 0.143 29.847 29.700 0.007 0.000 0.756 11 E HN 0.375 nan 8.360 nan 0.000 0.477 12 K N 0.648 121.057 120.400 0.016 0.000 2.433 12 K HA 0.418 4.738 4.320 0.000 0.000 0.252 12 K C -0.488 176.127 176.600 0.024 0.000 1.015 12 K CA -0.976 55.321 56.287 0.017 0.000 0.860 12 K CB 1.264 33.774 32.500 0.016 0.000 1.359 12 K HN -0.204 nan 8.250 nan 0.000 0.452 13 R N 1.573 122.087 120.500 0.025 0.000 2.538 13 R HA 0.100 4.440 4.340 0.000 0.000 0.282 13 R C -1.824 174.502 176.300 0.043 0.000 1.009 13 R CA -1.069 55.049 56.100 0.031 0.000 1.063 13 R CB -0.078 30.239 30.300 0.028 0.000 0.945 13 R HN 0.428 nan 8.270 nan 0.000 0.414 14 P HA 0.091 nan 4.420 nan 0.000 0.274 14 P C -1.049 176.295 177.300 0.074 0.000 1.470 14 P CA 0.019 63.161 63.100 0.070 0.000 1.001 14 P CB 0.668 32.404 31.700 0.060 0.000 1.332 15 E N 2.751 123.006 120.200 0.092 0.000 2.222 15 E HA 0.697 5.047 4.350 0.000 0.000 0.267 15 E C -0.454 176.224 176.600 0.130 0.000 0.963 15 E CA -1.073 55.385 56.400 0.097 0.000 0.837 15 E CB 2.273 32.020 29.700 0.078 0.000 1.183 15 E HN 0.381 nan 8.360 nan 0.000 0.403 16 I N 1.659 122.302 120.570 0.121 0.000 2.775 16 I HA 0.175 4.345 4.170 0.000 0.000 0.295 16 I C -1.808 174.398 176.117 0.149 0.000 1.287 16 I CA -0.959 60.409 61.300 0.113 0.000 1.029 16 I CB 1.608 39.554 38.000 -0.090 0.000 1.282 16 I HN 0.334 nan 8.210 nan 0.000 0.426 17 L N 8.339 129.652 121.223 0.151 0.000 2.281 17 L HA 0.566 4.906 4.340 0.000 0.000 0.285 17 L C -1.039 175.963 176.870 0.219 0.000 1.074 17 L CA -0.007 54.942 54.840 0.182 0.000 0.817 17 L CB 0.690 42.852 42.059 0.173 0.000 1.168 17 L HN 0.501 nan 8.230 nan 0.000 0.434 18 I N 5.078 125.838 120.570 0.315 0.000 2.533 18 I HA 0.266 4.436 4.170 0.000 0.000 0.290 18 I C -0.831 175.559 176.117 0.454 0.000 1.056 18 I CA -0.643 60.859 61.300 0.336 0.000 1.057 18 I CB 2.167 40.331 38.000 0.274 0.000 1.240 18 I HN 0.319 nan 8.210 nan 0.000 0.423 19 F N 5.484 125.505 119.950 0.118 0.000 2.445 19 F HA 0.281 4.808 4.527 0.000 0.000 0.359 19 F C 0.294 176.199 175.800 0.174 0.000 1.101 19 F CA -0.506 57.572 58.000 0.132 0.000 1.177 19 F CB 1.133 40.183 39.000 0.084 0.000 1.110 19 F HN -0.015 nan 8.300 nan 0.000 0.522 20 V N 5.295 125.418 119.914 0.348 0.000 2.311 20 V HA 0.214 4.334 4.120 0.000 0.000 0.275 20 V C 0.043 176.340 176.094 0.337 0.000 1.022 20 V CA -0.995 61.515 62.300 0.350 0.000 0.830 20 V CB 0.633 32.695 31.823 0.398 0.000 1.012 20 V HN 0.793 nan 8.190 nan 0.000 0.452 21 N N 4.445 123.348 118.700 0.338 0.000 2.721 21 N HA -0.227 4.513 4.740 0.000 0.000 0.249 21 N C 1.213 176.933 175.510 0.349 0.000 1.072 21 N CA 1.596 54.832 53.050 0.310 0.000 0.710 21 N CB -1.039 37.527 38.487 0.131 0.000 0.993 21 N HN 1.404 nan 8.380 nan 0.000 0.547 22 G N -2.567 106.454 108.800 0.368 0.000 2.195 22 G HA2 -0.339 3.621 3.960 0.000 0.000 0.246 22 G HA3 -0.339 3.621 3.960 0.000 0.000 0.246 22 G C -0.312 174.538 174.900 -0.084 0.000 0.984 22 G CA 0.311 45.554 45.100 0.240 0.000 0.633 22 G HN 0.405 nan 8.290 nan 0.000 0.525 23 Y N 2.077 122.347 120.300 -0.051 0.000 2.331 23 Y HA 0.517 5.067 4.550 0.000 0.000 0.338 23 Y C -1.855 173.803 175.900 -0.404 0.000 0.992 23 Y CA -2.493 55.463 58.100 -0.239 0.000 1.121 23 Y CB 1.852 40.235 38.460 -0.128 0.000 1.184 23 Y HN -0.031 nan 8.280 nan 0.000 0.469 24 P HA 0.108 nan 4.420 nan 0.000 0.271 24 P C -0.674 176.518 177.300 -0.181 0.000 1.233 24 P CA 0.516 63.276 63.100 -0.566 0.000 0.764 24 P CB 0.887 32.195 31.700 -0.653 0.000 0.825 25 I N 2.868 123.396 120.570 -0.070 0.000 2.582 25 I HA 0.350 4.520 4.170 0.000 0.000 0.292 25 I C 0.438 176.475 176.117 -0.133 0.000 1.066 25 I CA -1.052 60.154 61.300 -0.155 0.000 1.053 25 I CB 2.375 40.191 38.000 -0.306 0.000 1.241 25 I HN 0.304 nan 8.210 nan 0.000 0.421 26 K N 5.340 125.626 120.400 -0.189 0.000 2.248 26 K HA 0.543 4.864 4.320 0.000 0.000 0.281 26 K C -1.464 175.032 176.600 -0.173 0.000 1.054 26 K CA -0.171 56.069 56.287 -0.078 0.000 0.903 26 K CB 0.749 33.223 32.500 -0.043 0.000 1.077 26 K HN 0.294 nan 8.250 nan 0.000 0.474 27 F N 3.240 123.198 119.950 0.013 0.000 2.523 27 F HA 0.375 4.902 4.527 0.000 0.000 0.329 27 F C -0.229 175.571 175.800 0.000 0.000 1.061 27 F CA -1.191 56.813 58.000 0.007 0.000 0.967 27 F CB 1.252 40.255 39.000 0.004 0.000 1.218 27 F HN 0.309 nan 8.300 nan 0.000 0.480 28 L N 3.353 124.717 121.223 0.236 0.000 2.264 28 L HA 0.465 4.806 4.340 0.000 0.000 0.289 28 L C -0.963 175.971 176.870 0.107 0.000 1.044 28 L CA -0.254 54.662 54.840 0.127 0.000 0.807 28 L CB 0.654 42.766 42.059 0.088 0.000 1.192 28 L HN 0.445 nan 8.230 nan 0.000 0.425 29 L N 5.305 126.559 121.223 0.052 0.000 2.456 29 L HA 0.235 4.575 4.340 0.000 0.000 0.277 29 L C -0.326 176.554 176.870 0.017 0.000 1.124 29 L CA 0.213 55.055 54.840 0.004 0.000 0.880 29 L CB 0.171 42.209 42.059 -0.035 0.000 1.192 29 L HN 0.614 nan 8.230 nan 0.000 0.463 30 D N 1.893 122.303 120.400 0.017 0.000 2.420 30 D HA 0.096 4.736 4.640 0.000 0.000 0.255 30 D C 1.157 177.464 176.300 0.012 0.000 1.185 30 D CA -0.313 53.699 54.000 0.020 0.000 0.904 30 D CB 1.385 42.205 40.800 0.034 0.000 1.102 30 D HN 0.571 nan 8.370 nan 0.000 0.534 31 T N -0.441 114.118 114.554 0.009 0.000 3.051 31 T HA 0.012 4.362 4.350 0.000 0.000 0.269 31 T C 1.607 176.312 174.700 0.007 0.000 1.127 31 T CA 0.683 62.787 62.100 0.007 0.000 1.107 31 T CB 0.127 68.999 68.868 0.007 0.000 0.898 31 T HN 0.287 nan 8.240 nan 0.000 0.517 32 G N 0.429 109.234 108.800 0.009 0.000 3.042 32 G HA2 0.530 4.490 3.960 0.000 0.000 0.212 32 G HA3 0.530 4.490 3.960 0.000 0.000 0.212 32 G C 0.370 175.275 174.900 0.009 0.000 1.166 32 G CA -0.003 45.101 45.100 0.008 0.000 0.767 32 G HN 0.794 nan 8.290 nan 0.000 0.546 33 A N 0.433 123.260 122.820 0.012 0.000 2.271 33 A HA 0.531 4.852 4.320 0.000 0.000 0.317 33 A C 0.649 178.239 177.584 0.011 0.000 1.245 33 A CA -0.520 51.526 52.037 0.015 0.000 0.857 33 A CB 0.889 19.902 19.000 0.023 0.000 1.175 33 A HN 0.058 nan 8.150 nan 0.000 0.512 34 D N 1.304 121.712 120.400 0.012 0.000 2.178 34 D HA -0.018 4.622 4.640 0.000 0.000 0.202 34 D C 0.881 177.184 176.300 0.005 0.000 0.974 34 D CA 1.766 55.772 54.000 0.009 0.000 0.841 34 D CB -0.004 40.803 40.800 0.012 0.000 0.953 34 D HN 0.757 nan 8.370 nan 0.000 0.478 35 I N -3.007 117.569 120.570 0.010 0.000 3.042 35 I HA 0.380 4.550 4.170 0.000 0.000 0.310 35 I C -0.521 175.605 176.117 0.015 0.000 1.117 35 I CA -0.911 60.393 61.300 0.008 0.000 1.003 35 I CB 2.301 40.308 38.000 0.011 0.000 1.228 35 I HN -0.440 nan 8.210 nan 0.000 0.443 36 T N 2.989 117.549 114.554 0.009 0.000 2.817 36 T HA 0.495 4.845 4.350 0.000 0.000 0.293 36 T C -0.526 174.214 174.700 0.067 0.000 0.964 36 T CA -0.294 61.824 62.100 0.029 0.000 1.085 36 T CB 1.399 70.248 68.868 -0.031 0.000 0.921 36 T HN 0.498 nan 8.240 nan 0.000 0.502 37 V N 5.964 125.952 119.914 0.125 0.000 2.841 37 V HA 0.884 5.004 4.120 0.000 0.000 0.310 37 V C -1.323 174.844 176.094 0.122 0.000 1.090 37 V CA -0.820 61.536 62.300 0.092 0.000 0.930 37 V CB 1.711 33.568 31.823 0.056 0.000 1.014 37 V HN 0.862 nan 8.190 nan 0.000 0.425 38 L N 3.445 124.699 121.223 0.052 0.000 2.600 38 L HA 0.764 5.104 4.340 0.000 0.000 0.257 38 L C -1.359 175.504 176.870 -0.011 0.000 1.048 38 L CA -1.006 53.840 54.840 0.011 0.000 0.869 38 L CB 2.509 44.580 42.059 0.019 0.000 1.482 38 L HN 0.517 nan 8.230 nan 0.000 0.408 39 N N 1.154 119.844 118.700 -0.017 0.000 2.524 39 N HA 0.204 4.944 4.740 0.000 0.000 0.283 39 N C 0.475 175.999 175.510 0.024 0.000 1.142 39 N CA -0.487 52.562 53.050 -0.002 0.000 0.984 39 N CB 1.773 40.253 38.487 -0.012 0.000 1.155 39 N HN 0.638 nan 8.380 nan 0.000 0.467 40 R N 2.455 122.978 120.500 0.038 0.000 2.117 40 R HA -0.148 4.192 4.340 0.000 0.000 0.243 40 R C 1.881 178.213 176.300 0.053 0.000 1.143 40 R CA 1.692 57.837 56.100 0.076 0.000 0.968 40 R CB -0.211 30.131 30.300 0.070 0.000 0.863 40 R HN 0.682 nan 8.270 nan 0.000 0.444 41 R N -0.747 119.761 120.500 0.014 0.000 2.241 41 R HA -0.055 4.285 4.340 0.000 0.000 0.224 41 R C 0.290 176.564 176.300 -0.043 0.000 1.101 41 R CA 1.667 57.757 56.100 -0.017 0.000 0.995 41 R CB -0.174 30.115 30.300 -0.018 0.000 0.870 41 R HN 0.176 nan 8.270 nan 0.000 0.463 42 D N -0.378 120.009 120.400 -0.022 0.000 2.369 42 D HA 0.078 4.718 4.640 0.000 0.000 0.211 42 D C -0.792 175.491 176.300 -0.028 0.000 1.077 42 D CA 0.124 54.096 54.000 -0.047 0.000 0.842 42 D CB 0.176 40.951 40.800 -0.042 0.000 0.947 42 D HN 0.082 nan 8.370 nan 0.000 0.509 43 F N 2.221 122.061 119.950 -0.184 0.000 2.436 43 F HA 0.325 4.852 4.527 0.000 0.000 0.340 43 F C -0.527 175.101 175.800 -0.287 0.000 1.113 43 F CA -0.646 57.226 58.000 -0.213 0.000 1.022 43 F CB 1.088 39.982 39.000 -0.177 0.000 1.128 43 F HN -0.335 nan 8.300 nan 0.000 0.466 44 Q N 6.023 125.167 119.800 -1.094 0.000 2.357 44 Q HA 0.280 4.620 4.340 0.000 0.000 0.266 44 Q C 0.806 176.097 176.000 -1.182 0.000 1.021 44 Q CA -0.443 54.809 55.803 -0.918 0.000 0.784 44 Q CB 1.718 29.980 28.738 -0.794 0.000 1.243 44 Q HN 0.649 nan 8.270 nan 0.000 0.465 45 V N 2.274 121.637 119.914 -0.917 0.000 2.255 45 V HA -0.339 3.781 4.120 0.000 0.000 0.247 45 V C 1.194 177.120 176.094 -0.280 0.000 1.051 45 V CA 2.002 63.924 62.300 -0.629 0.000 1.018 45 V CB -0.584 31.120 31.823 -0.198 0.000 0.641 45 V HN 0.879 nan 8.190 nan 0.000 0.445 46 K N -1.141 119.159 120.400 -0.166 0.000 1.779 46 K HA -0.307 4.014 4.320 0.000 0.000 0.128 46 K C 0.869 177.478 176.600 0.014 0.000 1.288 46 K CA 1.746 58.005 56.287 -0.045 0.000 0.398 46 K CB -1.332 31.162 32.500 -0.011 0.000 0.609 46 K HN 0.405 nan 8.250 nan 0.000 0.874 47 N N 1.701 120.432 118.700 0.052 0.000 2.383 47 N HA -0.003 4.737 4.740 0.000 0.000 0.192 47 N C 0.156 175.733 175.510 0.111 0.000 1.141 47 N CA 0.696 53.787 53.050 0.069 0.000 0.851 47 N CB 0.030 38.552 38.487 0.058 0.000 0.976 47 N HN 0.450 nan 8.380 nan 0.000 0.465 48 S N 0.475 116.269 115.700 0.156 0.000 2.589 48 S HA 0.377 4.848 4.470 0.000 0.000 0.265 48 S C 0.293 175.067 174.600 0.289 0.000 1.342 48 S CA -0.352 58.004 58.200 0.260 0.000 1.005 48 S CB 0.968 64.389 63.200 0.370 0.000 0.909 48 S HN 0.080 nan 8.310 nan 0.000 0.555 49 I N 0.867 121.620 120.570 0.305 0.000 2.465 49 I HA 0.335 4.506 4.170 0.000 0.000 0.291 49 I C 0.355 176.557 176.117 0.142 0.000 1.014 49 I CA -0.591 60.832 61.300 0.205 0.000 1.093 49 I CB 1.780 39.839 38.000 0.098 0.000 1.267 49 I HN 0.717 nan 8.210 nan 0.000 0.431 50 E N 4.461 124.648 120.200 -0.022 0.000 2.404 50 E HA 0.046 4.396 4.350 0.000 0.000 0.261 50 E C -0.013 176.469 176.600 -0.197 0.000 1.074 50 E CA 0.240 56.425 56.400 -0.358 0.000 0.917 50 E CB 0.651 30.174 29.700 -0.296 0.000 0.965 50 E HN 0.520 nan 8.360 nan 0.000 0.433 51 N N 1.434 119.992 118.700 -0.236 0.000 2.545 51 N HA 0.152 4.892 4.740 0.000 0.000 0.283 51 N C -0.426 175.015 175.510 -0.115 0.000 1.596 51 N CA 0.385 53.361 53.050 -0.123 0.000 0.862 51 N CB 0.421 38.863 38.487 -0.075 0.000 1.422 51 N HN 0.706 nan 8.380 nan 0.000 0.489 52 G N 1.206 109.926 108.800 -0.133 0.000 2.660 52 G HA2 -0.189 3.771 3.960 0.000 0.000 0.247 52 G HA3 -0.189 3.771 3.960 0.000 0.000 0.247 52 G C -1.223 173.618 174.900 -0.098 0.000 1.328 52 G CA -0.786 44.256 45.100 -0.097 0.000 0.884 52 G HN 0.226 nan 8.290 nan 0.000 0.531 53 R N -0.261 120.201 120.500 -0.063 0.000 2.873 53 R HA 0.786 5.126 4.340 0.000 0.000 0.264 53 R C -0.352 175.929 176.300 -0.031 0.000 1.026 53 R CA -0.791 55.281 56.100 -0.047 0.000 1.002 53 R CB 1.832 32.112 30.300 -0.034 0.000 1.174 53 R HN 0.750 nan 8.270 nan 0.000 0.488 54 Q N 0.705 120.495 119.800 -0.017 0.000 2.379 54 Q HA 0.425 4.765 4.340 0.000 0.000 0.278 54 Q C -1.163 174.844 176.000 0.011 0.000 1.068 54 Q CA -0.553 55.247 55.803 -0.005 0.000 0.816 54 Q CB 1.995 30.733 28.738 -0.001 0.000 1.387 54 Q HN 0.309 nan 8.270 nan 0.000 0.413 55 M N 2.932 122.542 119.600 0.016 0.000 2.249 55 M HA 0.466 4.946 4.480 0.000 0.000 0.351 55 M C -0.726 175.629 176.300 0.092 0.000 1.180 55 M CA -0.103 55.224 55.300 0.044 0.000 1.127 55 M CB 0.641 33.241 32.600 -0.000 0.000 1.546 55 M HN 0.606 nan 8.290 nan 0.000 0.461 56 I N 1.463 122.119 120.570 0.143 0.000 2.447 56 I HA 0.547 4.717 4.170 0.000 0.000 0.287 56 I C 0.358 176.594 176.117 0.197 0.000 1.023 56 I CA -0.649 60.729 61.300 0.130 0.000 1.083 56 I CB 2.159 40.204 38.000 0.074 0.000 1.245 56 I HN 0.715 nan 8.210 nan 0.000 0.434 57 G N 3.301 112.201 108.800 0.166 0.000 2.416 57 G HA2 0.795 4.755 3.960 0.000 0.000 0.329 57 G HA3 0.795 4.755 3.960 0.000 0.000 0.329 57 G C -0.456 174.370 174.900 -0.124 0.000 1.173 57 G CA -0.521 44.576 45.100 -0.006 0.000 0.929 57 G HN 0.825 nan 8.290 nan 0.000 0.475 58 G N 0.031 108.675 108.800 -0.261 0.000 2.753 58 G HA2 0.459 4.419 3.960 0.000 0.000 0.303 58 G HA3 0.459 4.419 3.960 0.000 0.000 0.303 58 G C -0.990 173.793 174.900 -0.195 0.000 1.242 58 G CA -0.787 44.215 45.100 -0.162 0.000 0.810 58 G HN 0.540 nan 8.290 nan 0.000 0.515 59 I N 1.608 122.104 120.570 -0.123 0.000 2.634 59 I HA 0.381 4.551 4.170 0.000 0.000 0.284 59 I C 1.748 177.793 176.117 -0.120 0.000 1.124 59 I CA 1.903 63.139 61.300 -0.106 0.000 1.417 59 I CB 0.360 38.322 38.000 -0.064 0.000 1.396 59 I HN 1.417 nan 8.210 nan 0.000 0.571 60 G N 4.396 113.126 108.800 -0.116 0.000 2.454 60 G HA2 -0.143 3.817 3.960 0.000 0.000 0.225 60 G HA3 -0.143 3.817 3.960 0.000 0.000 0.225 60 G C 0.499 175.316 174.900 -0.138 0.000 1.138 60 G CA 0.314 45.355 45.100 -0.099 0.000 0.667 60 G HN 1.484 nan 8.290 nan 0.000 0.512 61 G N -1.427 107.225 108.800 -0.246 0.000 2.367 61 G HA2 0.568 4.528 3.960 0.000 0.000 0.272 61 G HA3 0.568 4.528 3.960 0.000 0.000 0.272 61 G C -1.108 173.477 174.900 -0.525 0.000 1.271 61 G CA -0.151 44.735 45.100 -0.358 0.000 0.893 61 G HN 0.902 nan 8.290 nan 0.000 0.485 62 F N 0.590 120.541 119.950 0.002 0.000 2.523 62 F HA 0.863 5.390 4.527 -0.000 0.000 0.329 62 F C 0.882 176.683 175.800 0.001 0.000 1.061 62 F CA -0.679 57.322 58.000 0.001 0.000 0.967 62 F CB 1.977 40.978 39.000 0.000 0.000 1.218 62 F HN 0.648 nan 8.300 nan 0.000 0.480 63 I N -1.600 119.093 120.570 0.205 0.000 3.354 63 I HA 0.733 4.903 4.170 0.000 0.000 0.316 63 I C -1.374 174.803 176.117 0.100 0.000 1.182 63 I CA -1.321 60.047 61.300 0.115 0.000 0.942 63 I CB 2.758 40.796 38.000 0.064 0.000 1.299 63 I HN 0.503 nan 8.210 nan 0.000 0.473 64 R N 0.408 120.945 120.500 0.061 0.000 2.854 64 R HA 0.849 5.189 4.340 0.000 0.000 0.271 64 R C -0.677 175.642 176.300 0.032 0.000 0.996 64 R CA -0.950 55.175 56.100 0.042 0.000 0.961 64 R CB 2.232 32.548 30.300 0.026 0.000 1.182 64 R HN 1.018 nan 8.270 nan 0.000 0.479 65 G N -0.172 108.641 108.800 0.022 0.000 2.684 65 G HA2 0.410 4.370 3.960 0.000 0.000 0.290 65 G HA3 0.410 4.370 3.960 0.000 0.000 0.290 65 G C -1.343 173.559 174.900 0.004 0.000 1.425 65 G CA -0.401 44.711 45.100 0.019 0.000 0.822 65 G HN 0.331 nan 8.290 nan 0.000 0.482 66 T N 1.213 115.774 114.554 0.011 0.000 2.771 66 T HA 0.373 4.723 4.350 0.000 0.000 0.281 66 T C 0.187 174.853 174.700 -0.057 0.000 0.982 66 T CA -0.331 61.750 62.100 -0.031 0.000 0.978 66 T CB 0.683 69.560 68.868 0.014 0.000 0.930 66 T HN 0.466 nan 8.240 nan 0.000 0.447 67 N N 1.935 120.552 118.700 -0.138 0.000 2.529 67 N HA 0.428 5.168 4.740 0.000 0.000 0.278 67 N C -1.323 174.027 175.510 -0.267 0.000 1.146 67 N CA -0.394 52.588 53.050 -0.115 0.000 0.980 67 N CB 0.819 39.255 38.487 -0.085 0.000 1.124 67 N HN 0.518 nan 8.380 nan 0.000 0.458 68 Y N 1.019 121.288 120.300 -0.052 0.000 2.477 68 Y HA 0.484 5.034 4.550 0.000 0.000 0.347 68 Y C 0.099 176.017 175.900 0.031 0.000 0.981 68 Y CA -1.018 57.086 58.100 0.007 0.000 1.033 68 Y CB 1.269 39.737 38.460 0.013 0.000 1.245 68 Y HN 0.329 nan 8.280 nan 0.000 0.455 69 I N -1.028 119.672 120.570 0.216 0.000 3.170 69 I HA 0.652 4.822 4.170 0.000 0.000 0.312 69 I C 0.029 176.269 176.117 0.204 0.000 1.085 69 I CA -1.306 60.088 61.300 0.157 0.000 0.999 69 I CB 1.869 39.917 38.000 0.081 0.000 1.233 69 I HN 0.698 nan 8.210 nan 0.000 0.467 70 N N 0.857 119.667 118.700 0.184 0.000 2.740 70 N HA -0.138 4.602 4.740 0.000 0.000 0.248 70 N C -1.241 174.488 175.510 0.365 0.000 1.062 70 N CA 0.621 53.804 53.050 0.222 0.000 0.704 70 N CB -0.957 37.584 38.487 0.089 0.000 0.968 70 N HN 0.522 nan 8.380 nan 0.000 0.547 71 V N 1.642 121.770 119.914 0.358 0.000 2.432 71 V HA 0.172 4.292 4.120 0.000 0.000 0.275 71 V C 0.660 176.961 176.094 0.344 0.000 1.043 71 V CA -0.605 61.916 62.300 0.367 0.000 0.925 71 V CB 1.117 33.130 31.823 0.316 0.000 0.985 71 V HN 0.426 nan 8.190 nan 0.000 0.466 72 H N 5.864 125.078 119.070 0.241 0.000 2.944 72 H HA 0.456 5.012 4.556 0.000 0.000 0.278 72 H C -0.731 174.627 175.328 0.050 0.000 1.083 72 H CA -0.031 56.023 56.048 0.009 0.000 1.479 72 H CB 0.239 30.037 29.762 0.059 0.000 1.486 72 H HN 0.534 nan 8.280 nan 0.000 0.493 73 L N 5.355 126.359 121.223 -0.364 0.000 2.319 73 L HA 0.341 4.681 4.340 0.000 0.000 0.281 73 L C -0.192 176.564 176.870 -0.190 0.000 1.005 73 L CA -0.463 54.298 54.840 -0.132 0.000 0.828 73 L CB 1.504 43.575 42.059 0.021 0.000 1.227 73 L HN 0.655 nan 8.230 nan 0.000 0.415 74 E N 4.372 124.496 120.200 -0.126 0.000 2.191 74 E HA 0.419 4.769 4.350 0.000 0.000 0.263 74 E C -0.838 175.745 176.600 -0.029 0.000 0.881 74 E CA -0.737 55.596 56.400 -0.113 0.000 0.757 74 E CB 1.522 31.109 29.700 -0.189 0.000 1.147 74 E HN 0.514 nan 8.360 nan 0.000 0.414 75 I N 4.809 125.323 120.570 -0.093 0.000 2.517 75 I HA 0.099 4.269 4.170 0.000 0.000 0.285 75 I C 0.322 176.384 176.117 -0.090 0.000 1.106 75 I CA 0.078 61.289 61.300 -0.147 0.000 1.402 75 I CB 0.257 38.069 38.000 -0.314 0.000 1.399 75 I HN 0.321 nan 8.210 nan 0.000 0.535 76 R N 5.092 125.575 120.500 -0.028 0.000 2.681 76 R HA 0.300 4.640 4.340 0.000 0.000 0.277 76 R C -1.095 175.242 176.300 0.061 0.000 1.563 76 R CA -0.447 55.614 56.100 -0.065 0.000 1.673 76 R CB 0.392 30.530 30.300 -0.270 0.000 1.258 76 R HN 0.537 nan 8.270 nan 0.000 0.650 77 D N 0.929 121.369 120.400 0.067 0.000 2.649 77 D HA 0.058 4.698 4.640 0.000 0.000 0.249 77 D C 0.846 177.181 176.300 0.057 0.000 1.112 77 D CA -0.253 53.812 54.000 0.109 0.000 0.850 77 D CB 1.910 42.843 40.800 0.221 0.000 1.399 77 D HN 0.368 nan 8.370 nan 0.000 0.503 78 E N 2.208 122.421 120.200 0.021 0.000 2.401 78 E HA -0.143 4.207 4.350 0.000 0.000 0.199 78 E C 0.411 176.962 176.600 -0.083 0.000 1.023 78 E CA 0.810 57.196 56.400 -0.022 0.000 0.859 78 E CB 0.075 29.763 29.700 -0.019 0.000 0.780 78 E HN 0.259 nan 8.360 nan 0.000 0.523 79 N N -0.543 118.066 118.700 -0.150 0.000 2.325 79 N HA 0.052 4.792 4.740 0.000 0.000 0.182 79 N C -0.681 174.449 175.510 -0.632 0.000 1.088 79 N CA 0.419 53.229 53.050 -0.399 0.000 0.879 79 N CB 0.381 38.544 38.487 -0.539 0.000 0.983 79 N HN 0.173 nan 8.380 nan 0.000 0.471 80 Y N 1.023 121.295 120.300 -0.046 0.000 2.545 80 Y HA 0.256 4.806 4.550 0.000 0.000 0.348 80 Y C 0.138 176.000 175.900 -0.064 0.000 1.002 80 Y CA -1.477 56.585 58.100 -0.063 0.000 1.039 80 Y CB 1.161 39.562 38.460 -0.098 0.000 1.271 80 Y HN -0.176 nan 8.280 nan 0.000 0.467 81 K N 0.052 120.518 120.400 0.110 0.000 2.326 81 K HA 0.325 4.646 4.320 0.000 0.000 0.275 81 K C -0.608 176.003 176.600 0.018 0.000 1.018 81 K CA -0.409 55.903 56.287 0.041 0.000 0.962 81 K CB 0.386 32.906 32.500 0.033 0.000 0.953 81 K HN 0.548 nan 8.250 nan 0.000 0.475 82 T N 3.809 118.359 114.554 -0.006 0.000 2.916 82 T HA 0.050 4.400 4.350 0.000 0.000 0.303 82 T C -0.321 174.371 174.700 -0.014 0.000 1.025 82 T CA -0.158 61.924 62.100 -0.030 0.000 1.142 82 T CB 0.257 69.097 68.868 -0.046 0.000 0.947 82 T HN 0.762 nan 8.240 nan 0.000 0.544 83 Q N 0.300 120.093 119.800 -0.012 0.000 2.647 83 Q HA 0.607 4.947 4.340 0.000 0.000 0.283 83 Q C -1.432 174.619 176.000 0.086 0.000 0.943 83 Q CA -1.287 54.542 55.803 0.044 0.000 0.813 83 Q CB 0.840 29.634 28.738 0.093 0.000 1.477 83 Q HN 0.812 nan 8.270 nan 0.000 0.393 84 C N 0.353 119.683 119.300 0.050 0.000 2.994 84 C HA 0.997 5.457 4.460 0.000 0.000 0.304 84 C C -0.352 174.531 174.990 -0.178 0.000 1.273 84 C CA -0.651 58.329 59.018 -0.063 0.000 1.537 84 C CB 0.670 28.272 27.740 -0.230 0.000 2.001 84 C HN 1.070 nan 8.230 nan 0.000 0.471 85 I N -2.313 118.031 120.570 -0.377 0.000 3.191 85 I HA 0.735 4.905 4.170 0.000 0.000 0.313 85 I C -1.668 174.161 176.117 -0.479 0.000 1.193 85 I CA -1.116 59.933 61.300 -0.418 0.000 0.968 85 I CB 2.087 39.719 38.000 -0.613 0.000 1.262 85 I HN 0.615 nan 8.210 nan 0.000 0.456 86 F N 1.832 121.740 119.950 -0.070 0.000 2.347 86 F HA 0.732 5.259 4.527 -0.000 0.000 0.366 86 F C 0.740 176.509 175.800 -0.051 0.000 1.107 86 F CA -0.129 57.874 58.000 0.005 0.000 1.058 86 F CB 1.645 40.673 39.000 0.046 0.000 1.236 86 F HN 0.738 nan 8.300 nan 0.000 0.456 87 G N 2.704 111.549 108.800 0.075 0.000 3.262 87 G HA2 0.452 4.412 3.960 0.000 0.000 0.229 87 G HA3 0.452 4.412 3.960 0.000 0.000 0.229 87 G C -1.305 173.633 174.900 0.063 0.000 1.280 87 G CA -0.966 44.137 45.100 0.005 0.000 0.951 87 G HN 0.512 nan 8.290 nan 0.000 0.589 88 N N -1.353 117.358 118.700 0.018 0.000 2.335 88 N HA 0.623 5.363 4.740 0.000 0.000 0.304 88 N C -1.170 174.352 175.510 0.021 0.000 1.135 88 N CA -0.710 52.365 53.050 0.042 0.000 0.817 88 N CB 2.871 41.370 38.487 0.019 0.000 1.294 88 N HN 0.539 nan 8.380 nan 0.000 0.497 89 V N -2.051 117.876 119.914 0.021 0.000 2.932 89 V HA 0.556 4.676 4.120 0.000 0.000 0.307 89 V C -0.988 175.082 176.094 -0.040 0.000 1.147 89 V CA -0.886 61.392 62.300 -0.038 0.000 0.951 89 V CB 1.125 32.850 31.823 -0.163 0.000 1.031 89 V HN 0.867 nan 8.190 nan 0.000 0.426 90 C N 4.831 124.113 119.300 -0.030 0.000 2.281 90 C HA 0.807 5.268 4.460 0.000 0.000 0.323 90 C C -0.012 174.958 174.990 -0.034 0.000 1.270 90 C CA -0.098 58.913 59.018 -0.012 0.000 1.559 90 C CB 0.036 27.779 27.740 0.005 0.000 2.239 90 C HN 0.913 nan 8.230 nan 0.000 0.488 91 V N 8.002 127.899 119.914 -0.028 0.000 2.407 91 V HA 0.341 4.461 4.120 0.000 0.000 0.278 91 V C 0.156 176.261 176.094 0.019 0.000 1.037 91 V CA -0.297 61.981 62.300 -0.037 0.000 0.900 91 V CB 1.381 33.183 31.823 -0.034 0.000 0.983 91 V HN 0.720 nan 8.190 nan 0.000 0.459 92 L N 4.635 125.867 121.223 0.015 0.000 2.260 92 L HA 0.388 4.728 4.340 0.000 0.000 0.289 92 L C 1.277 178.166 176.870 0.032 0.000 1.057 92 L CA -0.431 54.423 54.840 0.024 0.000 0.811 92 L CB 0.988 43.057 42.059 0.017 0.000 1.184 92 L HN 0.636 nan 8.230 nan 0.000 0.429 93 E N 1.923 122.146 120.200 0.038 0.000 2.204 93 E HA -0.164 4.186 4.350 0.000 0.000 0.194 93 E C 1.006 177.623 176.600 0.029 0.000 0.989 93 E CA 0.917 57.342 56.400 0.042 0.000 0.824 93 E CB 0.100 29.826 29.700 0.043 0.000 0.756 93 E HN 0.730 nan 8.360 nan 0.000 0.477 94 D N 0.071 120.485 120.400 0.023 0.000 2.328 94 D HA -0.075 4.565 4.640 0.000 0.000 0.221 94 D C -0.141 176.166 176.300 0.012 0.000 1.072 94 D CA -0.152 53.859 54.000 0.017 0.000 0.850 94 D CB -0.319 40.491 40.800 0.017 0.000 0.922 94 D HN -0.165 nan 8.370 nan 0.000 0.516 95 N N 0.640 119.347 118.700 0.012 0.000 2.716 95 N HA -0.194 4.546 4.740 0.000 0.000 0.250 95 N C 0.729 176.240 175.510 0.001 0.000 1.033 95 N CA 1.003 54.055 53.050 0.004 0.000 0.727 95 N CB -1.800 36.687 38.487 0.001 0.000 0.950 95 N HN 0.509 nan 8.380 nan 0.000 0.541 96 S N -2.895 112.808 115.700 0.004 0.000 2.528 96 S HA -0.005 4.465 4.470 0.000 0.000 0.219 96 S C 0.893 175.492 174.600 -0.002 0.000 0.985 96 S CA 0.417 58.618 58.200 0.002 0.000 0.914 96 S CB 0.663 63.867 63.200 0.007 0.000 0.776 96 S HN 0.365 nan 8.310 nan 0.000 0.526 97 T N 3.749 118.301 114.554 -0.004 0.000 2.817 97 T HA 0.394 4.744 4.350 0.000 0.000 0.293 97 T C -1.667 173.025 174.700 -0.015 0.000 0.964 97 T CA -1.744 60.352 62.100 -0.006 0.000 1.085 97 T CB 1.324 70.191 68.868 -0.001 0.000 0.921 97 T HN 0.108 nan 8.240 nan 0.000 0.502 98 P HA 0.175 nan 4.420 nan 0.000 0.245 98 P C 0.003 177.289 177.300 -0.022 0.000 1.206 98 P CA 0.178 63.268 63.100 -0.017 0.000 0.781 98 P CB 0.355 32.047 31.700 -0.012 0.000 0.994 99 V N 0.746 120.649 119.914 -0.019 0.000 2.808 99 V HA 0.392 4.512 4.120 0.000 0.000 0.308 99 V C -1.425 174.656 176.094 -0.021 0.000 1.099 99 V CA -1.025 61.263 62.300 -0.020 0.000 0.920 99 V CB 2.189 34.013 31.823 0.002 0.000 1.014 99 V HN -0.120 nan 8.190 nan 0.000 0.425 100 N N 6.626 125.286 118.700 -0.066 0.000 2.444 100 N HA 0.444 5.184 4.740 0.000 0.000 0.271 100 N C -0.790 174.807 175.510 0.144 0.000 1.069 100 N CA -0.303 52.693 53.050 -0.090 0.000 0.965 100 N CB 1.558 39.751 38.487 -0.490 0.000 1.092 100 N HN 0.491 nan 8.380 nan 0.000 0.476 101 I N 2.617 123.347 120.570 0.267 0.000 2.354 101 I HA 0.244 4.414 4.170 0.000 0.000 0.292 101 I C 0.017 176.318 176.117 0.306 0.000 0.989 101 I CA -0.783 60.676 61.300 0.265 0.000 1.188 101 I CB 1.229 39.305 38.000 0.127 0.000 1.342 101 I HN 0.269 nan 8.210 nan 0.000 0.457 102 L N 6.825 128.148 121.223 0.167 0.000 2.264 102 L HA 0.649 4.989 4.340 0.000 0.000 0.287 102 L C 0.454 177.305 176.870 -0.032 0.000 1.039 102 L CA 0.162 54.938 54.840 -0.107 0.000 0.829 102 L CB 0.883 42.777 42.059 -0.275 0.000 1.211 102 L HN 0.683 nan 8.230 nan 0.000 0.427 103 G N 3.429 112.213 108.800 -0.026 0.000 2.532 103 G HA2 0.265 4.225 3.960 0.000 0.000 0.291 103 G HA3 0.265 4.225 3.960 0.000 0.000 0.291 103 G C 0.610 175.501 174.900 -0.016 0.000 1.349 103 G CA -0.570 44.525 45.100 -0.008 0.000 1.038 103 G HN 0.662 nan 8.290 nan 0.000 0.518 104 R N -0.234 120.261 120.500 -0.008 0.000 2.105 104 R HA -0.123 4.217 4.340 0.000 0.000 0.239 104 R C 2.296 178.583 176.300 -0.021 0.000 1.135 104 R CA 1.703 57.797 56.100 -0.010 0.000 0.967 104 R CB -0.238 30.059 30.300 -0.005 0.000 0.861 104 R HN 0.736 nan 8.270 nan 0.000 0.442 105 D N 0.372 120.756 120.400 -0.026 0.000 2.149 105 D HA -0.226 4.414 4.640 0.000 0.000 0.194 105 D C 0.962 177.220 176.300 -0.069 0.000 1.001 105 D CA 1.744 55.721 54.000 -0.038 0.000 0.849 105 D CB -0.694 40.088 40.800 -0.030 0.000 0.939 105 D HN 0.357 nan 8.370 nan 0.000 0.449 106 N N -0.980 117.671 118.700 -0.082 0.000 2.402 106 N HA 0.168 4.908 4.740 0.000 0.000 0.174 106 N C 1.973 177.432 175.510 -0.085 0.000 1.027 106 N CA 0.127 53.086 53.050 -0.151 0.000 0.891 106 N CB 0.033 38.430 38.487 -0.150 0.000 1.016 106 N HN 0.039 nan 8.380 nan 0.000 0.439 107 M N 1.026 120.637 119.600 0.019 0.000 2.159 107 M HA -0.105 4.376 4.480 0.000 0.000 0.263 107 M C 2.131 178.457 176.300 0.044 0.000 1.063 107 M CA 1.344 56.697 55.300 0.087 0.000 1.110 107 M CB -0.572 32.049 32.600 0.035 0.000 1.374 107 M HN 0.302 nan 8.290 nan 0.000 0.411 108 I N -1.399 119.164 120.570 -0.011 0.000 2.315 108 I HA -0.244 3.926 4.170 0.000 0.000 0.248 108 I C 1.940 178.033 176.117 -0.041 0.000 1.117 108 I CA 1.549 62.839 61.300 -0.017 0.000 1.404 108 I CB -0.639 37.347 38.000 -0.024 0.000 1.071 108 I HN 0.151 nan 8.210 nan 0.000 0.419 109 K N 0.525 120.855 120.400 -0.118 0.000 2.209 109 K HA -0.049 4.271 4.320 0.000 0.000 0.204 109 K C 1.598 178.085 176.600 -0.189 0.000 1.048 109 K CA 1.362 57.532 56.287 -0.195 0.000 0.940 109 K CB -0.221 32.084 32.500 -0.325 0.000 0.729 109 K HN 0.270 nan 8.250 nan 0.000 0.451 110 F N 1.398 121.305 119.950 -0.072 0.000 2.797 110 F HA 0.082 4.609 4.527 0.000 0.000 0.302 110 F C 0.182 175.945 175.800 -0.063 0.000 1.130 110 F CA -0.064 57.886 58.000 -0.083 0.000 1.387 110 F CB -0.342 38.584 39.000 -0.123 0.000 1.107 110 F HN 0.045 nan 8.300 nan 0.000 0.577 111 N N 0.975 119.736 118.700 0.101 0.000 2.740 111 N HA -0.226 4.514 4.740 0.000 0.000 0.248 111 N C -0.391 175.150 175.510 0.052 0.000 1.062 111 N CA 0.537 53.621 53.050 0.057 0.000 0.704 111 N CB -1.727 36.788 38.487 0.048 0.000 0.968 111 N HN 0.275 nan 8.380 nan 0.000 0.547 112 I N 1.047 121.648 120.570 0.053 0.000 2.396 112 I HA 0.305 4.475 4.170 0.000 0.000 0.292 112 I C 1.043 177.170 176.117 0.016 0.000 0.999 112 I CA -0.393 60.918 61.300 0.019 0.000 1.310 112 I CB 0.966 38.962 38.000 -0.007 0.000 1.404 112 I HN 0.097 nan 8.210 nan 0.000 0.496 113 R N 5.613 126.121 120.500 0.013 0.000 2.817 113 R HA 0.741 5.081 4.340 0.000 0.000 0.268 113 R C -1.735 174.573 176.300 0.013 0.000 1.027 113 R CA -1.077 55.031 56.100 0.013 0.000 0.928 113 R CB 1.476 31.785 30.300 0.015 0.000 1.228 113 R HN 0.396 nan 8.270 nan 0.000 0.469 114 L N 1.188 122.418 121.223 0.012 0.000 2.322 114 L HA 0.624 4.964 4.340 0.000 0.000 0.279 114 L C -0.627 176.251 176.870 0.013 0.000 1.036 114 L CA -1.111 53.737 54.840 0.013 0.000 0.807 114 L CB 2.014 44.079 42.059 0.011 0.000 1.226 114 L HN 0.354 nan 8.230 nan 0.000 0.433 115 V N 2.474 122.397 119.914 0.014 0.000 2.876 115 V HA 0.529 4.649 4.120 0.000 0.000 0.312 115 V C -0.189 175.912 176.094 0.011 0.000 1.085 115 V CA -0.613 61.694 62.300 0.013 0.000 0.945 115 V CB 2.032 33.863 31.823 0.015 0.000 1.017 115 V HN 0.755 nan 8.190 nan 0.000 0.428 116 M N 0.000 119.606 119.600 0.010 0.000 2.572 116 M HA 0.000 4.480 4.480 0.000 0.000 0.227 116 M CA 0.000 55.305 55.300 0.008 0.000 0.988 116 M CB 0.000 32.604 32.600 0.007 0.000 1.302 116 M HN 0.000 nan 8.290 nan 0.000 0.411