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 2xsy_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.300 176.300 0.000 0.000 0.893 8 R CA 0.000 56.100 56.100 0.000 0.000 0.921 8 R CB 0.000 30.301 30.300 0.001 0.000 0.687 9 N N 0.182 118.883 118.700 0.001 0.000 2.774 9 N HA 0.514 5.254 4.740 0.000 0.000 0.264 9 N C -1.609 173.903 175.510 0.003 0.000 1.415 9 N CA -0.642 52.410 53.050 0.002 0.000 0.815 9 N CB 2.553 41.042 38.487 0.004 0.000 1.514 9 N HN -0.118 nan 8.380 nan 0.000 0.523 10 L N 0.487 121.712 121.223 0.004 0.000 2.436 10 L HA 0.373 4.713 4.340 0.000 0.000 0.268 10 L C -0.593 176.282 176.870 0.008 0.000 0.974 10 L CA -0.245 54.598 54.840 0.004 0.000 0.826 10 L CB 1.965 44.025 42.059 0.001 0.000 1.291 10 L HN 0.486 nan 8.230 nan 0.000 0.406 11 S N 4.176 119.882 115.700 0.009 0.000 4.183 11 S HA 0.434 4.904 4.470 0.000 0.000 0.195 11 S C 0.805 175.414 174.600 0.016 0.000 1.421 11 S CA 0.282 58.490 58.200 0.013 0.000 0.920 11 S CB 0.100 63.307 63.200 0.011 0.000 1.525 11 S HN 0.716 nan 8.310 nan 0.000 0.447 12 A N 0.973 123.804 122.820 0.019 0.000 2.498 12 A HA 0.312 4.632 4.320 0.000 0.000 0.238 12 A C 1.262 178.868 177.584 0.037 0.000 1.225 12 A CA -0.192 51.858 52.037 0.021 0.000 0.978 12 A CB -0.078 18.928 19.000 0.011 0.000 1.142 12 A HN 0.546 nan 8.150 nan 0.000 0.552 13 L N 0.229 121.478 121.223 0.044 0.000 2.362 13 L HA 0.075 4.415 4.340 0.000 0.000 0.219 13 L C 1.945 178.869 176.870 0.090 0.000 1.134 13 L CA 1.835 56.726 54.840 0.085 0.000 0.807 13 L CB -1.074 41.032 42.059 0.079 0.000 0.927 13 L HN 0.401 nan 8.230 nan 0.000 0.447 14 K N 0.223 120.654 120.400 0.053 0.000 2.189 14 K HA -0.229 4.091 4.320 0.000 0.000 0.207 14 K C 2.234 178.861 176.600 0.044 0.000 1.046 14 K CA 1.288 57.598 56.287 0.038 0.000 0.928 14 K CB 0.038 32.553 32.500 0.025 0.000 0.720 14 K HN 0.211 nan 8.250 nan 0.000 0.458 15 R N -0.667 119.869 120.500 0.060 0.000 2.119 15 R HA -0.060 4.280 4.340 0.000 0.000 0.222 15 R C 2.178 178.551 176.300 0.121 0.000 1.088 15 R CA 1.248 57.388 56.100 0.067 0.000 0.984 15 R CB -0.656 29.675 30.300 0.051 0.000 0.884 15 R HN 0.552 nan 8.270 nan 0.000 0.447 16 H N 0.559 119.630 119.070 0.003 0.000 2.307 16 H HA 0.030 4.587 4.556 0.000 0.000 0.303 16 H C 1.971 177.300 175.328 0.002 0.000 1.073 16 H CA 1.051 57.101 56.048 0.003 0.000 1.338 16 H CB 0.337 30.100 29.762 0.002 0.000 1.389 16 H HN 0.008 nan 8.280 nan 0.000 0.503 17 R N 0.318 120.809 120.500 -0.015 0.000 2.134 17 R HA -0.244 4.096 4.340 0.000 0.000 0.248 17 R C 2.593 178.849 176.300 -0.074 0.000 1.143 17 R CA 2.346 58.393 56.100 -0.088 0.000 0.957 17 R CB -0.168 30.117 30.300 -0.025 0.000 0.867 17 R HN 0.574 nan 8.270 nan 0.000 0.441 18 Q N -0.661 119.127 119.800 -0.020 0.000 2.016 18 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 18 Q C 2.184 178.174 176.000 -0.017 0.000 0.978 18 Q CA 1.622 57.417 55.803 -0.013 0.000 0.833 18 Q CB -0.220 28.523 28.738 0.009 0.000 0.895 18 Q HN 0.238 nan 8.270 nan 0.000 0.427 19 S N 0.512 116.219 115.700 0.011 0.000 2.414 19 S HA -0.237 4.233 4.470 0.000 0.000 0.241 19 S C 1.815 176.401 174.600 -0.025 0.000 1.079 19 S CA 1.376 59.595 58.200 0.032 0.000 1.087 19 S CB -0.300 62.990 63.200 0.150 0.000 0.927 19 S HN 0.313 nan 8.310 nan 0.000 0.456 20 L N 0.416 121.569 121.223 -0.115 0.000 2.044 20 L HA -0.066 4.274 4.340 0.000 0.000 0.205 20 L C 2.704 179.534 176.870 -0.067 0.000 1.075 20 L CA 1.386 56.152 54.840 -0.124 0.000 0.747 20 L CB -0.626 41.311 42.059 -0.204 0.000 0.903 20 L HN 0.290 nan 8.230 nan 0.000 0.435 21 K N 0.513 120.878 120.400 -0.058 0.000 1.975 21 K HA -0.234 4.086 4.320 0.000 0.000 0.225 21 K C 2.107 178.693 176.600 -0.024 0.000 1.050 21 K CA 1.895 58.161 56.287 -0.035 0.000 0.992 21 K CB -0.391 32.093 32.500 -0.027 0.000 0.738 21 K HN 0.219 nan 8.250 nan 0.000 0.446 22 R N 0.663 121.154 120.500 -0.016 0.000 2.162 22 R HA -0.275 4.065 4.340 0.000 0.000 0.245 22 R C 2.521 178.815 176.300 -0.010 0.000 1.129 22 R CA 2.229 58.324 56.100 -0.009 0.000 0.940 22 R CB -0.742 29.558 30.300 -0.000 0.000 0.875 22 R HN 0.319 nan 8.270 nan 0.000 0.437 23 R N 0.829 121.323 120.500 -0.009 0.000 2.113 23 R HA -0.191 4.149 4.340 0.000 0.000 0.244 23 R C 2.262 178.555 176.300 -0.012 0.000 1.142 23 R CA 1.810 57.905 56.100 -0.007 0.000 0.953 23 R CB -0.451 29.846 30.300 -0.006 0.000 0.860 23 R HN 0.255 nan 8.270 nan 0.000 0.438 24 L N 1.170 122.382 121.223 -0.018 0.000 2.083 24 L HA -0.151 4.189 4.340 0.000 0.000 0.209 24 L C 2.302 179.163 176.870 -0.016 0.000 1.083 24 L CA 1.708 56.538 54.840 -0.018 0.000 0.752 24 L CB -0.853 41.192 42.059 -0.024 0.000 0.899 24 L HN 0.338 nan 8.230 nan 0.000 0.433 25 R N 0.418 120.909 120.500 -0.015 0.000 2.151 25 R HA -0.189 4.151 4.340 0.000 0.000 0.220 25 R C 1.938 178.229 176.300 -0.016 0.000 1.120 25 R CA 2.106 58.197 56.100 -0.015 0.000 0.882 25 R CB -0.478 29.813 30.300 -0.014 0.000 0.806 25 R HN 0.648 nan 8.270 nan 0.000 0.440 26 N N 0.734 119.424 118.700 -0.017 0.000 2.430 26 N HA -0.190 4.550 4.740 0.000 0.000 0.186 26 N C 1.573 177.072 175.510 -0.018 0.000 1.032 26 N CA 0.393 53.430 53.050 -0.022 0.000 0.893 26 N CB -0.108 38.363 38.487 -0.026 0.000 0.957 26 N HN 0.082 nan 8.380 nan 0.000 0.442 27 K N 1.666 122.058 120.400 -0.014 0.000 2.103 27 K HA -0.080 4.240 4.320 0.000 0.000 0.207 27 K C 1.894 178.488 176.600 -0.012 0.000 1.048 27 K CA 1.497 57.777 56.287 -0.011 0.000 0.930 27 K CB -0.268 32.226 32.500 -0.010 0.000 0.716 27 K HN 0.334 nan 8.250 nan 0.000 0.444 28 A N 1.827 124.639 122.820 -0.013 0.000 1.861 28 A HA -0.111 4.209 4.320 0.000 0.000 0.212 28 A C 1.910 179.486 177.584 -0.013 0.000 1.199 28 A CA 1.500 53.529 52.037 -0.012 0.000 0.613 28 A CB -0.389 18.604 19.000 -0.012 0.000 0.846 28 A HN 0.460 nan 8.150 nan 0.000 0.446 29 K N -0.220 120.170 120.400 -0.016 0.000 2.362 29 K HA -0.107 4.213 4.320 0.000 0.000 0.200 29 K C 1.686 178.275 176.600 -0.019 0.000 1.046 29 K CA 1.515 57.791 56.287 -0.018 0.000 0.952 29 K CB -0.081 32.406 32.500 -0.022 0.000 0.753 29 K HN 0.262 nan 8.250 nan 0.000 0.466 30 K N 2.316 122.705 120.400 -0.018 0.000 1.980 30 K HA -0.098 4.222 4.320 0.000 0.000 0.208 30 K C 2.173 178.765 176.600 -0.013 0.000 1.043 30 K CA 2.098 58.375 56.287 -0.017 0.000 0.938 30 K CB -0.441 32.050 32.500 -0.016 0.000 0.724 30 K HN 0.243 nan 8.250 nan 0.000 0.438 31 S N -0.036 115.658 115.700 -0.011 0.000 2.469 31 S HA -0.036 4.434 4.470 0.000 0.000 0.238 31 S C 2.000 176.595 174.600 -0.008 0.000 0.998 31 S CA 0.766 58.961 58.200 -0.008 0.000 0.957 31 S CB -0.436 62.759 63.200 -0.007 0.000 0.764 31 S HN 0.385 nan 8.310 nan 0.000 0.514 32 A N 2.810 125.625 122.820 -0.010 0.000 1.832 32 A HA 0.138 4.458 4.320 0.000 0.000 0.214 32 A C 2.198 179.776 177.584 -0.009 0.000 1.200 32 A CA 1.387 53.419 52.037 -0.009 0.000 0.610 32 A CB -0.909 18.084 19.000 -0.010 0.000 0.842 32 A HN 0.539 nan 8.150 nan 0.000 0.444 33 I N -0.378 120.186 120.570 -0.010 0.000 2.335 33 I HA -0.290 3.880 4.170 0.000 0.000 0.251 33 I C 2.415 178.527 176.117 -0.008 0.000 1.129 33 I CA 1.415 62.709 61.300 -0.010 0.000 1.402 33 I CB -0.515 37.477 38.000 -0.012 0.000 1.069 33 I HN 0.349 nan 8.210 nan 0.000 0.424 34 K N 0.955 121.350 120.400 -0.008 0.000 1.969 34 K HA -0.228 4.092 4.320 0.000 0.000 0.223 34 K C 2.204 178.801 176.600 -0.005 0.000 1.048 34 K CA 2.797 59.080 56.287 -0.006 0.000 0.983 34 K CB -0.790 31.706 32.500 -0.006 0.000 0.738 34 K HN 0.429 nan 8.250 nan 0.000 0.446 35 T N 1.632 116.183 114.554 -0.005 0.000 2.680 35 T HA -0.229 4.121 4.350 0.000 0.000 0.268 35 T C 1.849 176.547 174.700 -0.004 0.000 1.033 35 T CA 1.414 63.512 62.100 -0.004 0.000 1.152 35 T CB -0.463 68.403 68.868 -0.004 0.000 0.859 35 T HN 0.111 nan 8.240 nan 0.000 0.452 36 L N 0.885 122.106 121.223 -0.005 0.000 2.027 36 L HA -0.031 4.309 4.340 0.000 0.000 0.206 36 L C 2.711 179.579 176.870 -0.004 0.000 1.074 36 L CA 1.749 56.586 54.840 -0.004 0.000 0.745 36 L CB -1.236 40.820 42.059 -0.005 0.000 0.898 36 L HN 0.339 nan 8.230 nan 0.000 0.433 37 S N 0.138 115.835 115.700 -0.004 0.000 2.380 37 S HA -0.241 4.229 4.470 0.000 0.000 0.229 37 S C 1.819 176.418 174.600 -0.003 0.000 1.043 37 S CA 1.647 59.845 58.200 -0.004 0.000 1.038 37 S CB -0.057 63.141 63.200 -0.004 0.000 0.872 37 S HN 0.458 nan 8.310 nan 0.000 0.456 38 K N 0.995 121.394 120.400 -0.003 0.000 1.991 38 K HA 0.002 4.322 4.320 0.000 0.000 0.207 38 K C 2.223 178.822 176.600 -0.002 0.000 1.045 38 K CA 0.818 57.104 56.287 -0.002 0.000 0.937 38 K CB -0.237 32.262 32.500 -0.002 0.000 0.720 38 K HN 0.157 nan 8.250 nan 0.000 0.438 39 K N 0.996 121.394 120.400 -0.002 0.000 2.189 39 K HA -0.247 4.073 4.320 0.000 0.000 0.207 39 K C 1.895 178.494 176.600 -0.002 0.000 1.046 39 K CA 1.410 57.695 56.287 -0.002 0.000 0.928 39 K CB -0.078 32.420 32.500 -0.002 0.000 0.720 39 K HN 0.199 nan 8.250 nan 0.000 0.458 40 A N 1.763 124.582 122.820 -0.002 0.000 1.824 40 A HA -0.106 4.214 4.320 0.000 0.000 0.215 40 A C 2.069 179.652 177.584 -0.001 0.000 1.244 40 A CA 1.366 53.402 52.037 -0.002 0.000 0.604 40 A CB -0.853 18.145 19.000 -0.002 0.000 0.900 40 A HN 0.459 nan 8.150 nan 0.000 0.455 41 I N -1.483 119.086 120.570 -0.001 0.000 2.502 41 I HA -0.320 3.850 4.170 0.000 0.000 0.258 41 I C 2.298 178.414 176.117 -0.001 0.000 1.172 41 I CA 2.377 63.676 61.300 -0.001 0.000 1.430 41 I CB -0.677 37.322 38.000 -0.001 0.000 1.086 41 I HN 0.476 nan 8.210 nan 0.000 0.440 42 Q N 2.594 122.393 119.800 -0.001 0.000 1.948 42 Q HA -0.188 4.152 4.340 0.000 0.000 0.205 42 Q C 2.112 178.111 176.000 -0.001 0.000 0.992 42 Q CA 2.524 58.327 55.803 -0.001 0.000 0.849 42 Q CB -0.855 27.882 28.738 -0.001 0.000 0.918 42 Q HN 0.668 nan 8.270 nan 0.000 0.421 43 L N 0.434 121.656 121.223 -0.001 0.000 1.965 43 L HA -0.305 4.035 4.340 0.000 0.000 0.226 43 L C 2.539 179.408 176.870 -0.001 0.000 1.083 43 L CA 1.664 56.504 54.840 -0.001 0.000 0.790 43 L CB -1.599 40.459 42.059 -0.001 0.000 0.898 43 L HN 0.455 nan 8.230 nan 0.000 0.439 44 A N -0.470 122.350 122.820 -0.001 0.000 2.001 44 A HA -0.345 3.975 4.320 0.000 0.000 0.224 44 A C 2.341 179.924 177.584 -0.000 0.000 1.203 44 A CA 2.686 54.722 52.037 -0.001 0.000 0.667 44 A CB -0.764 18.236 19.000 -0.001 0.000 0.823 44 A HN 0.686 nan 8.150 nan 0.000 0.473 45 Q N -0.523 119.277 119.800 -0.000 0.000 2.123 45 Q HA -0.096 4.244 4.340 0.000 0.000 0.196 45 Q C 1.905 177.905 176.000 -0.000 0.000 0.958 45 Q CA 1.717 57.520 55.803 -0.000 0.000 0.841 45 Q CB -0.404 28.334 28.738 -0.000 0.000 0.915 45 Q HN 0.782 nan 8.270 nan 0.000 0.455 46 E N -0.728 119.472 120.200 -0.000 0.000 2.267 46 E HA -0.152 4.198 4.350 0.000 0.000 0.197 46 E C 0.542 177.141 176.600 -0.000 0.000 0.998 46 E CA 1.079 57.479 56.400 -0.000 0.000 0.830 46 E CB -0.022 29.678 29.700 -0.001 0.000 0.751 46 E HN 0.676 nan 8.360 nan 0.000 0.491 47 G N 0.202 109.002 108.800 -0.000 0.000 2.336 47 G HA2 -0.165 3.795 3.960 0.000 0.000 0.194 47 G HA3 -0.165 3.795 3.960 0.000 0.000 0.194 47 G C 0.210 175.109 174.900 -0.000 0.000 0.999 47 G CA -0.078 45.022 45.100 -0.000 0.000 0.669 47 G HN 0.022 nan 8.290 nan 0.000 0.482 48 K N 2.156 122.555 120.400 -0.001 0.000 2.972 48 K HA 0.433 4.753 4.320 0.000 0.000 0.257 48 K C 1.963 178.563 176.600 -0.001 0.000 1.118 48 K CA 0.738 57.025 56.287 -0.001 0.000 1.142 48 K CB -0.371 32.128 32.500 -0.001 0.000 1.252 48 K HN 0.735 nan 8.250 nan 0.000 0.266 49 A N 2.481 125.301 122.820 -0.000 0.000 1.900 49 A HA -0.391 3.930 4.320 0.000 0.000 0.250 49 A C 2.252 179.836 177.584 -0.000 0.000 2.132 49 A CA 2.699 54.736 52.037 -0.000 0.000 0.861 49 A CB -0.664 18.336 19.000 -0.000 0.000 0.830 49 A HN 0.712 nan 8.150 nan 0.000 0.499 50 E N 0.149 120.349 120.200 -0.000 0.000 2.046 50 E HA -0.188 4.162 4.350 0.000 0.000 0.190 50 E C 1.804 178.404 176.600 -0.001 0.000 0.982 50 E CA 1.330 57.730 56.400 -0.001 0.000 0.800 50 E CB -0.651 29.048 29.700 -0.000 0.000 0.756 50 E HN 0.849 nan 8.360 nan 0.000 0.449 51 E N 0.994 121.193 120.200 -0.001 0.000 2.396 51 E HA -0.184 4.166 4.350 0.000 0.000 0.200 51 E C 1.807 178.406 176.600 -0.001 0.000 1.023 51 E CA 1.013 57.413 56.400 -0.001 0.000 0.857 51 E CB -0.056 29.643 29.700 -0.001 0.000 0.775 51 E HN 0.398 nan 8.360 nan 0.000 0.525 52 A N 1.774 124.593 122.820 -0.001 0.000 1.850 52 A HA 0.048 4.368 4.320 0.000 0.000 0.212 52 A C 2.238 179.822 177.584 -0.001 0.000 1.208 52 A CA 0.662 52.698 52.037 -0.001 0.000 0.609 52 A CB -0.646 18.353 19.000 -0.001 0.000 0.860 52 A HN 0.253 nan 8.150 nan 0.000 0.448 53 L N -0.130 121.093 121.223 -0.001 0.000 2.151 53 L HA -0.314 4.026 4.340 0.000 0.000 0.215 53 L C 2.567 179.436 176.870 -0.001 0.000 1.084 53 L CA 2.133 56.973 54.840 -0.001 0.000 0.764 53 L CB -0.535 41.524 42.059 -0.001 0.000 0.891 53 L HN 0.527 nan 8.230 nan 0.000 0.435 54 K N 0.628 121.027 120.400 -0.001 0.000 1.965 54 K HA -0.207 4.113 4.320 0.000 0.000 0.218 54 K C 2.099 178.698 176.600 -0.002 0.000 1.048 54 K CA 1.534 57.821 56.287 -0.001 0.000 0.960 54 K CB -0.040 32.459 32.500 -0.001 0.000 0.732 54 K HN 0.036 nan 8.250 nan 0.000 0.444 55 I N 1.660 122.229 120.570 -0.002 0.000 2.185 55 I HA -0.349 3.821 4.170 0.000 0.000 0.246 55 I C 2.542 178.657 176.117 -0.002 0.000 1.088 55 I CA 1.646 62.945 61.300 -0.002 0.000 1.347 55 I CB -1.116 36.882 38.000 -0.002 0.000 1.041 55 I HN 0.558 nan 8.210 nan 0.000 0.415 56 M N 0.265 119.863 119.600 -0.002 0.000 2.213 56 M HA -0.230 4.250 4.480 0.000 0.000 0.263 56 M C 2.403 178.702 176.300 -0.002 0.000 1.062 56 M CA 1.554 56.853 55.300 -0.002 0.000 1.105 56 M CB -0.296 32.303 32.600 -0.001 0.000 1.385 56 M HN 0.127 nan 8.290 nan 0.000 0.417 57 R N 0.224 120.723 120.500 -0.002 0.000 2.120 57 R HA -0.198 4.142 4.340 0.000 0.000 0.234 57 R C 2.115 178.413 176.300 -0.002 0.000 1.123 57 R CA 1.670 57.769 56.100 -0.002 0.000 0.975 57 R CB -0.007 30.292 30.300 -0.001 0.000 0.866 57 R HN 0.177 nan 8.270 nan 0.000 0.446 58 K N 0.262 120.661 120.400 -0.003 0.000 2.044 58 K HA 0.095 4.415 4.320 0.000 0.000 0.204 58 K C 1.737 178.334 176.600 -0.004 0.000 1.045 58 K CA 1.526 57.811 56.287 -0.003 0.000 0.951 58 K CB -0.485 32.013 32.500 -0.004 0.000 0.738 58 K HN 0.132 nan 8.250 nan 0.000 0.443 59 A N 1.407 124.225 122.820 -0.004 0.000 1.896 59 A HA -0.342 3.978 4.320 0.000 0.000 0.220 59 A C 2.200 179.781 177.584 -0.006 0.000 1.206 59 A CA 2.517 54.551 52.037 -0.005 0.000 0.647 59 A CB -1.098 17.900 19.000 -0.004 0.000 0.828 59 A HN 0.673 nan 8.150 nan 0.000 0.455 60 E N -0.473 119.724 120.200 -0.004 0.000 2.065 60 E HA -0.259 4.091 4.350 0.000 0.000 0.201 60 E C 2.187 178.784 176.600 -0.005 0.000 1.016 60 E CA 1.834 58.232 56.400 -0.004 0.000 0.818 60 E CB -0.310 29.388 29.700 -0.002 0.000 0.749 60 E HN 0.583 nan 8.360 nan 0.000 0.453 61 S N 0.071 115.769 115.700 -0.005 0.000 2.378 61 S HA -0.206 4.264 4.470 0.000 0.000 0.221 61 S C 2.074 176.669 174.600 -0.008 0.000 1.037 61 S CA 1.715 59.912 58.200 -0.005 0.000 1.069 61 S CB -0.618 62.580 63.200 -0.005 0.000 1.006 61 S HN 0.425 nan 8.310 nan 0.000 0.423 62 L N 0.938 122.156 121.223 -0.009 0.000 2.230 62 L HA -0.216 4.124 4.340 0.000 0.000 0.217 62 L C 2.243 179.103 176.870 -0.017 0.000 1.090 62 L CA 1.333 56.165 54.840 -0.012 0.000 0.771 62 L CB -0.572 41.480 42.059 -0.011 0.000 0.892 62 L HN 0.458 nan 8.230 nan 0.000 0.438 63 I N -0.770 119.791 120.570 -0.015 0.000 2.244 63 I HA -0.251 3.919 4.170 0.000 0.000 0.231 63 I C 2.076 178.180 176.117 -0.022 0.000 1.065 63 I CA 1.271 62.560 61.300 -0.018 0.000 1.358 63 I CB -0.565 37.428 38.000 -0.013 0.000 1.130 63 I HN 0.230 nan 8.210 nan 0.000 0.411 64 D N 1.129 121.521 120.400 -0.013 0.000 2.254 64 D HA -0.219 4.421 4.640 0.000 0.000 0.201 64 D C 2.033 178.324 176.300 -0.015 0.000 0.998 64 D CA 1.246 55.240 54.000 -0.009 0.000 0.885 64 D CB -0.094 40.705 40.800 -0.001 0.000 0.915 64 D HN 0.297 nan 8.370 nan 0.000 0.460 65 K N 0.640 121.030 120.400 -0.017 0.000 2.001 65 K HA -0.068 4.252 4.320 0.000 0.000 0.208 65 K C 2.186 178.766 176.600 -0.033 0.000 1.048 65 K CA 0.835 57.111 56.287 -0.019 0.000 0.932 65 K CB -0.359 32.131 32.500 -0.016 0.000 0.715 65 K HN 0.043 nan 8.250 nan 0.000 0.437 66 A N 1.374 124.168 122.820 -0.044 0.000 2.019 66 A HA -0.100 4.220 4.320 0.000 0.000 0.219 66 A C 2.311 179.824 177.584 -0.118 0.000 1.164 66 A CA 1.888 53.884 52.037 -0.068 0.000 0.644 66 A CB -0.480 18.485 19.000 -0.059 0.000 0.805 66 A HN 0.339 nan 8.150 nan 0.000 0.449 67 A N -0.221 122.536 122.820 -0.105 0.000 2.019 67 A HA -0.135 4.185 4.320 0.000 0.000 0.219 67 A C 2.042 179.530 177.584 -0.160 0.000 1.164 67 A CA 1.667 53.612 52.037 -0.153 0.000 0.644 67 A CB -0.372 18.599 19.000 -0.048 0.000 0.805 67 A HN 0.562 nan 8.150 nan 0.000 0.449 68 K N -0.320 120.042 120.400 -0.062 0.000 2.001 68 K HA -0.132 4.188 4.320 0.000 0.000 0.214 68 K C 1.888 178.492 176.600 0.006 0.000 1.050 68 K CA 1.242 57.532 56.287 0.005 0.000 0.934 68 K CB -0.584 31.919 32.500 0.005 0.000 0.718 68 K HN 0.472 nan 8.250 nan 0.000 0.443 69 G N -0.087 108.671 108.800 -0.070 0.000 2.792 69 G HA2 -0.120 3.840 3.960 0.000 0.000 0.147 69 G HA3 -0.120 3.840 3.960 0.000 0.000 0.147 69 G C 0.838 175.687 174.900 -0.085 0.000 1.838 69 G CA 0.537 45.611 45.100 -0.045 0.000 0.980 69 G HN 0.270 nan 8.290 nan 0.000 0.436 70 S N -1.268 114.373 115.700 -0.098 0.000 2.733 70 S HA 0.143 4.613 4.470 0.000 0.000 0.247 70 S C 2.001 176.524 174.600 -0.129 0.000 1.043 70 S CA 0.425 58.592 58.200 -0.056 0.000 1.066 70 S CB 0.613 63.860 63.200 0.078 0.000 1.045 70 S HN 0.444 nan 8.310 nan 0.000 0.586 71 T N 3.024 117.482 114.554 -0.159 0.000 2.545 71 T HA 0.057 4.407 4.350 0.000 0.000 0.261 71 T C 0.834 175.454 174.700 -0.133 0.000 1.097 71 T CA 1.137 63.170 62.100 -0.111 0.000 1.189 71 T CB -0.150 68.662 68.868 -0.093 0.000 0.863 71 T HN 0.210 nan 8.240 nan 0.000 0.405 72 L N -1.075 120.020 121.223 -0.214 0.000 2.341 72 L HA 0.544 4.884 4.340 0.000 0.000 0.267 72 L C 0.244 176.915 176.870 -0.332 0.000 1.022 72 L CA -1.011 53.734 54.840 -0.157 0.000 0.844 72 L CB 1.402 43.402 42.059 -0.098 0.000 1.436 72 L HN 0.355 nan 8.230 nan 0.000 0.483 73 H N -1.425 117.646 119.070 0.002 0.000 3.352 73 H HA 0.176 4.732 4.556 -0.000 0.000 0.276 73 H C -0.473 174.856 175.328 0.001 0.000 1.564 73 H CA -0.639 55.410 56.048 0.001 0.000 1.210 73 H CB 0.434 30.198 29.762 0.002 0.000 1.876 73 H HN 0.353 nan 8.280 nan 0.000 0.800 74 K N 0.583 121.105 120.400 0.202 0.000 2.211 74 K HA -0.286 4.034 4.320 0.000 0.000 0.101 74 K C 0.782 177.420 176.600 0.064 0.000 1.073 74 K CA 1.922 58.258 56.287 0.082 0.000 0.606 74 K CB -1.317 31.214 32.500 0.052 0.000 0.470 74 K HN 0.691 nan 8.250 nan 0.000 1.032 75 N N 1.863 120.588 118.700 0.043 0.000 2.398 75 N HA 0.118 4.858 4.740 0.000 0.000 0.188 75 N C 1.684 177.211 175.510 0.028 0.000 1.122 75 N CA 0.604 53.671 53.050 0.030 0.000 0.866 75 N CB 0.075 38.575 38.487 0.020 0.000 0.970 75 N HN 0.520 nan 8.380 nan 0.000 0.462 76 A N 1.993 124.835 122.820 0.038 0.000 1.909 76 A HA -0.268 4.052 4.320 0.000 0.000 0.221 76 A C 2.393 179.984 177.584 0.012 0.000 1.223 76 A CA 2.317 54.370 52.037 0.025 0.000 0.658 76 A CB -0.856 18.161 19.000 0.029 0.000 0.831 76 A HN 0.382 nan 8.150 nan 0.000 0.462 77 A N -0.828 122.000 122.820 0.012 0.000 1.819 77 A HA 0.244 4.564 4.320 0.000 0.000 0.215 77 A C 2.599 180.187 177.584 0.008 0.000 1.226 77 A CA 2.404 54.443 52.037 0.004 0.000 0.608 77 A CB -1.526 17.476 19.000 0.003 0.000 0.877 77 A HN 1.495 nan 8.150 nan 0.000 0.452 78 A N -0.321 122.507 122.820 0.013 0.000 2.001 78 A HA -0.339 3.981 4.320 0.000 0.000 0.224 78 A C 2.231 179.820 177.584 0.008 0.000 1.203 78 A CA 2.629 54.673 52.037 0.011 0.000 0.667 78 A CB -0.701 18.307 19.000 0.014 0.000 0.823 78 A HN 0.639 nan 8.150 nan 0.000 0.473 79 R N -0.735 119.770 120.500 0.010 0.000 2.075 79 R HA -0.167 4.173 4.340 0.000 0.000 0.230 79 R C 2.436 178.739 176.300 0.005 0.000 1.140 79 R CA 1.763 57.868 56.100 0.008 0.000 0.928 79 R CB -0.346 29.959 30.300 0.009 0.000 0.834 79 R HN 0.541 nan 8.270 nan 0.000 0.429 80 R N 0.420 120.923 120.500 0.004 0.000 2.140 80 R HA -0.217 4.123 4.340 0.000 0.000 0.250 80 R C 2.397 178.698 176.300 0.001 0.000 1.150 80 R CA 2.495 58.596 56.100 0.001 0.000 0.966 80 R CB -0.231 30.069 30.300 -0.001 0.000 0.869 80 R HN 0.311 nan 8.270 nan 0.000 0.445 81 K N 0.051 120.452 120.400 0.002 0.000 2.001 81 K HA -0.075 4.245 4.320 0.000 0.000 0.208 81 K C 2.118 178.719 176.600 0.002 0.000 1.048 81 K CA 1.651 57.939 56.287 0.001 0.000 0.932 81 K CB -0.174 32.328 32.500 0.002 0.000 0.715 81 K HN 0.198 nan 8.250 nan 0.000 0.437 82 S N 0.930 116.632 115.700 0.003 0.000 2.571 82 S HA -0.091 4.379 4.470 0.000 0.000 0.245 82 S C 1.644 176.245 174.600 0.002 0.000 0.976 82 S CA 0.837 59.038 58.200 0.003 0.000 0.954 82 S CB -0.187 63.015 63.200 0.004 0.000 0.756 82 S HN 0.230 nan 8.310 nan 0.000 0.535 83 R N -1.065 119.436 120.500 0.002 0.000 2.225 83 R HA 0.326 4.666 4.340 0.000 0.000 0.194 83 R C 1.884 178.184 176.300 0.001 0.000 0.949 83 R CA 0.082 56.183 56.100 0.001 0.000 1.088 83 R CB -0.356 29.945 30.300 0.002 0.000 1.106 83 R HN 0.301 nan 8.270 nan 0.000 0.566 84 L N 2.045 123.268 121.223 0.000 0.000 1.938 84 L HA -0.011 4.329 4.340 0.000 0.000 0.212 84 L C 1.677 178.547 176.870 0.000 0.000 1.085 84 L CA 1.898 56.738 54.840 -0.000 0.000 0.760 84 L CB -0.803 41.255 42.059 -0.001 0.000 0.888 84 L HN 0.156 nan 8.230 nan 0.000 0.433 85 M N -0.892 118.708 119.600 0.000 0.000 2.941 85 M HA 0.076 4.556 4.480 0.000 0.000 0.199 85 M C 1.281 177.581 176.300 0.001 0.000 1.245 85 M CA 0.851 56.151 55.300 0.000 0.000 1.137 85 M CB -0.361 32.239 32.600 0.000 0.000 1.712 85 M HN 0.290 nan 8.290 nan 0.000 0.433 86 R N 0.430 120.930 120.500 0.001 0.000 2.342 86 R HA 0.143 4.483 4.340 0.000 0.000 0.179 86 R C 1.761 178.061 176.300 0.001 0.000 0.989 86 R CA 0.079 56.180 56.100 0.001 0.000 1.125 86 R CB 0.212 30.513 30.300 0.001 0.000 1.211 86 R HN 0.189 nan 8.270 nan 0.000 0.568 87 K N 0.579 120.979 120.400 0.001 0.000 2.155 87 K HA 0.053 4.373 4.320 0.000 0.000 0.203 87 K C 1.711 178.311 176.600 0.000 0.000 1.052 87 K CA 0.984 57.272 56.287 0.000 0.000 0.948 87 K CB -0.193 32.307 32.500 0.000 0.000 0.728 87 K HN 0.069 nan 8.250 nan 0.000 0.448 88 V N 0.375 120.289 119.914 0.000 0.000 2.307 88 V HA -0.162 3.958 4.120 0.000 0.000 0.245 88 V C 2.399 178.493 176.094 0.000 0.000 1.045 88 V CA 1.983 64.283 62.300 -0.000 0.000 1.024 88 V CB -0.386 31.437 31.823 -0.000 0.000 0.651 88 V HN 0.334 nan 8.190 nan 0.000 0.449 89 R N 0.013 120.513 120.500 0.000 0.000 2.237 89 R HA -0.093 4.247 4.340 0.000 0.000 0.219 89 R C 1.675 177.976 176.300 0.000 0.000 1.080 89 R CA 1.027 57.127 56.100 0.000 0.000 0.995 89 R CB -0.038 30.263 30.300 0.000 0.000 0.875 89 R HN 0.558 nan 8.270 nan 0.000 0.462 90 Q N -0.073 119.728 119.800 0.000 0.000 2.242 90 Q HA 0.141 4.481 4.340 0.000 0.000 0.246 90 Q C 0.382 176.382 176.000 0.000 0.000 0.883 90 Q CA 0.039 55.842 55.803 0.000 0.000 0.984 90 Q CB 0.690 29.428 28.738 0.000 0.000 1.096 90 Q HN 0.375 nan 8.270 nan 0.000 0.452 91 L N -2.020 119.203 121.223 0.000 0.000 3.927 91 L HA 0.071 4.411 4.340 0.000 0.000 0.388 91 L C 1.129 177.999 176.870 -0.000 0.000 1.022 91 L CA 0.184 55.024 54.840 0.000 0.000 1.497 91 L CB 0.460 42.519 42.059 -0.000 0.000 2.031 91 L HN 0.178 nan 8.230 nan 0.000 0.625 92 L N 1.155 122.378 121.223 0.000 0.000 2.509 92 L HA 0.011 4.351 4.340 0.000 0.000 0.222 92 L C 2.159 179.029 176.870 0.000 0.000 1.123 92 L CA 0.430 55.270 54.840 -0.000 0.000 0.856 92 L CB -0.087 41.972 42.059 -0.000 0.000 0.985 92 L HN 0.299 nan 8.230 nan 0.000 0.456 93 E N 1.349 121.549 120.200 0.000 0.000 2.502 93 E HA -0.067 4.283 4.350 0.000 0.000 0.194 93 E C 1.023 177.623 176.600 0.000 0.000 1.062 93 E CA 0.497 56.897 56.400 0.000 0.000 0.867 93 E CB 0.100 29.800 29.700 0.000 0.000 0.888 93 E HN 0.253 nan 8.360 nan 0.000 0.510 94 A N 1.251 124.071 122.820 0.000 0.000 2.728 94 A HA 0.544 4.864 4.320 0.000 0.000 0.258 94 A C 0.663 178.247 177.584 0.000 0.000 1.454 94 A CA 0.313 52.350 52.037 0.000 0.000 1.146 94 A CB -1.046 17.954 19.000 0.000 0.000 0.985 94 A HN 0.750 nan 8.150 nan 0.000 0.603 95 A N -1.761 121.059 122.820 0.000 0.000 2.009 95 A HA 0.185 4.505 4.320 0.000 0.000 0.247 95 A C 1.037 178.621 177.584 -0.000 0.000 1.355 95 A CA 0.960 52.996 52.037 0.000 0.000 0.696 95 A CB -1.311 17.689 19.000 0.000 0.000 1.175 95 A HN 1.977 nan 8.150 nan 0.000 0.279 96 G N -0.077 108.723 108.800 -0.000 0.000 2.540 96 G HA2 0.708 4.668 3.960 0.000 0.000 0.163 96 G HA3 0.708 4.668 3.960 0.000 0.000 0.163 96 G C 0.812 175.712 174.900 -0.000 0.000 1.501 96 G CA 1.778 46.878 45.100 -0.000 0.000 0.715 96 G HN 2.788 nan 8.290 nan 0.000 1.086 97 A N 0.989 123.809 122.820 0.000 0.000 1.554 97 A HA 0.117 4.437 4.320 0.000 0.000 0.210 97 A C -1.775 175.809 177.584 0.000 0.000 1.250 97 A CA 0.213 52.250 52.037 0.000 0.000 0.617 97 A CB -1.480 17.520 19.000 0.000 0.000 1.224 97 A HN 0.580 nan 8.150 nan 0.000 0.190 98 P HA 0.032 nan 4.420 nan 0.000 0.251 98 P C 1.051 178.351 177.300 -0.000 0.000 1.154 98 P CA 0.585 63.685 63.100 0.000 0.000 0.805 98 P CB 0.148 31.848 31.700 0.000 0.000 0.759 99 L N 4.243 125.466 121.223 -0.000 0.000 2.155 99 L HA 0.002 4.342 4.340 0.000 0.000 0.229 99 L C 1.726 178.596 176.870 -0.000 0.000 1.132 99 L CA -0.219 54.621 54.840 -0.000 0.000 2.343 99 L CB -0.832 41.227 42.059 -0.000 0.000 2.063 99 L HN 0.189 nan 8.230 nan 0.000 0.980 100 I N 0.704 121.274 120.570 -0.000 0.000 3.058 100 I HA -0.098 4.072 4.170 0.000 0.000 0.299 100 I C 1.084 177.201 176.117 -0.000 0.000 1.238 100 I CA 0.258 61.557 61.300 -0.000 0.000 1.423 100 I CB 0.589 38.589 38.000 -0.000 0.000 1.330 100 I HN 0.373 nan 8.210 nan 0.000 0.589 101 G N 6.969 115.769 108.800 -0.000 0.000 3.090 101 G HA2 0.358 4.318 3.960 0.000 0.000 0.259 101 G HA3 0.358 4.318 3.960 0.000 0.000 0.259 101 G C 0.582 175.482 174.900 -0.000 0.000 0.797 101 G CA 0.074 45.174 45.100 -0.000 0.000 2.032 101 G HN 1.013 nan 8.290 nan 0.000 0.614 102 G N 0.308 109.108 108.800 -0.000 0.000 2.570 102 G HA2 0.395 4.355 3.960 0.000 0.000 0.276 102 G HA3 0.395 4.355 3.960 0.000 0.000 0.276 102 G C 1.387 176.287 174.900 -0.000 0.000 1.346 102 G CA 0.077 45.177 45.100 -0.000 0.000 1.034 102 G HN 0.427 nan 8.290 nan 0.000 0.512 103 G N -0.588 108.212 108.800 -0.000 0.000 2.628 103 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 103 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 103 G C 1.114 176.014 174.900 0.000 0.000 1.240 103 G CA 0.672 45.772 45.100 0.000 0.000 0.792 103 G HN 0.791 nan 8.290 nan 0.000 0.593 104 L N 2.307 123.531 121.223 0.000 0.000 2.862 104 L HA 0.023 4.363 4.340 0.000 0.000 0.297 104 L C 0.868 177.738 176.870 0.001 0.000 1.190 104 L CA 0.005 54.845 54.840 0.001 0.000 0.902 104 L CB 0.119 42.179 42.059 0.000 0.000 1.236 104 L HN 0.391 nan 8.230 nan 0.000 0.485 105 S N 4.786 120.486 115.700 0.001 0.000 2.584 105 S HA 0.626 5.096 4.470 0.000 0.000 0.273 105 S C 0.588 175.188 174.600 0.001 0.000 1.311 105 S CA -0.530 57.670 58.200 0.001 0.000 1.034 105 S CB 1.531 64.732 63.200 0.001 0.000 0.939 105 S HN 1.038 nan 8.310 nan 0.000 0.513 106 A N 0.000 122.820 122.820 0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486