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 3lel_1_C DATA FIRST_RESID 15 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYAERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAVRNDEELN KLLGRVTIAQ GGVLPNIQSV DATA SEQUENCE LLPK 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.609 176.600 0.015 0.000 0.988 15 K CA 0.000 56.294 56.287 0.012 0.000 0.838 15 K CB 0.000 32.507 32.500 0.012 0.000 1.064 16 T N 0.307 114.872 114.554 0.017 0.000 2.934 16 T HA 0.386 4.736 4.350 0.001 0.000 0.283 16 T C 1.080 175.797 174.700 0.029 0.000 1.005 16 T CA -0.877 61.236 62.100 0.022 0.000 1.041 16 T CB 1.690 70.571 68.868 0.022 0.000 1.042 16 T HN 0.631 nan 8.240 nan 0.000 0.505 17 R N 0.617 121.139 120.500 0.037 0.000 2.120 17 R HA -0.074 4.267 4.340 0.001 0.000 0.234 17 R C 2.675 179.002 176.300 0.045 0.000 1.123 17 R CA 1.430 57.557 56.100 0.045 0.000 0.975 17 R CB -0.525 29.813 30.300 0.063 0.000 0.866 17 R HN 0.740 nan 8.270 nan 0.000 0.446 18 S N 0.804 116.533 115.700 0.047 0.000 2.365 18 S HA -0.234 4.237 4.470 0.001 0.000 0.221 18 S C 2.141 176.765 174.600 0.040 0.000 1.037 18 S CA 1.940 60.170 58.200 0.051 0.000 1.060 18 S CB -0.568 62.663 63.200 0.052 0.000 0.974 18 S HN 0.525 nan 8.310 nan 0.000 0.427 19 S N 2.428 118.147 115.700 0.031 0.000 2.365 19 S HA -0.214 4.257 4.470 0.001 0.000 0.225 19 S C 1.843 176.456 174.600 0.021 0.000 1.039 19 S CA 1.529 59.743 58.200 0.024 0.000 1.033 19 S CB -0.575 62.637 63.200 0.019 0.000 0.887 19 S HN 0.441 nan 8.310 nan 0.000 0.447 20 R N 1.470 121.984 120.500 0.022 0.000 2.200 20 R HA 0.026 4.367 4.340 0.001 0.000 0.234 20 R C 1.874 178.184 176.300 0.018 0.000 1.127 20 R CA 1.232 57.344 56.100 0.020 0.000 0.989 20 R CB -0.492 29.822 30.300 0.024 0.000 0.869 20 R HN 0.605 nan 8.270 nan 0.000 0.459 21 A N -0.994 121.838 122.820 0.020 0.000 2.431 21 A HA 0.325 4.645 4.320 0.001 0.000 0.239 21 A C 0.867 178.455 177.584 0.007 0.000 1.230 21 A CA 0.331 52.375 52.037 0.012 0.000 0.928 21 A CB 0.379 19.388 19.000 0.015 0.000 1.006 21 A HN 0.372 nan 8.150 nan 0.000 0.520 22 G N 0.119 108.927 108.800 0.014 0.000 2.353 22 G HA2 -0.156 3.804 3.960 0.001 0.000 0.294 22 G HA3 -0.156 3.804 3.960 0.001 0.000 0.294 22 G C -0.383 174.529 174.900 0.021 0.000 1.077 22 G CA 0.572 45.680 45.100 0.014 0.000 1.098 22 G HN 0.646 nan 8.290 nan 0.000 0.511 23 L N -0.714 120.534 121.223 0.040 0.000 2.445 23 L HA 0.436 4.777 4.340 0.001 0.000 0.262 23 L C 1.124 178.054 176.870 0.100 0.000 0.974 23 L CA -1.376 53.506 54.840 0.070 0.000 0.822 23 L CB 1.668 43.772 42.059 0.075 0.000 1.339 23 L HN 0.078 nan 8.230 nan 0.000 0.409 24 Q N 0.928 120.817 119.800 0.148 0.000 2.083 24 Q HA 0.087 4.427 4.340 0.001 0.000 0.198 24 Q C 0.315 176.399 176.000 0.141 0.000 0.969 24 Q CA 1.181 57.066 55.803 0.137 0.000 0.838 24 Q CB -0.035 28.801 28.738 0.163 0.000 0.900 24 Q HN 0.372 nan 8.270 nan 0.000 0.436 25 F N 2.685 122.640 119.950 0.009 0.000 2.539 25 F HA 0.084 4.612 4.527 0.001 0.000 0.340 25 F C -1.653 174.156 175.800 0.015 0.000 1.185 25 F CA -1.876 56.131 58.000 0.012 0.000 1.333 25 F CB -0.051 38.956 39.000 0.011 0.000 1.152 25 F HN -0.049 nan 8.300 nan 0.000 0.602 26 P HA 0.172 nan 4.420 nan 0.000 0.273 26 P C 0.542 177.904 177.300 0.103 0.000 1.531 26 P CA -0.077 63.066 63.100 0.072 0.000 1.027 26 P CB 0.915 32.627 31.700 0.020 0.000 1.387 27 V N 3.523 123.496 119.914 0.099 0.000 2.380 27 V HA -0.244 3.877 4.120 0.001 0.000 0.251 27 V C 2.608 178.772 176.094 0.117 0.000 1.063 27 V CA 2.843 65.200 62.300 0.095 0.000 1.055 27 V CB -1.485 30.385 31.823 0.079 0.000 0.657 27 V HN 0.603 nan 8.190 nan 0.000 0.455 28 G N -0.637 108.224 108.800 0.101 0.000 2.421 28 G HA2 -0.308 3.652 3.960 0.001 0.000 0.216 28 G HA3 -0.308 3.652 3.960 0.001 0.000 0.216 28 G C 1.726 176.692 174.900 0.109 0.000 1.171 28 G CA 1.009 46.170 45.100 0.102 0.000 0.775 28 G HN 0.454 nan 8.290 nan 0.000 0.543 29 R N -0.206 120.346 120.500 0.086 0.000 2.066 29 R HA 0.005 4.346 4.340 0.001 0.000 0.232 29 R C 2.664 179.028 176.300 0.106 0.000 1.131 29 R CA 1.275 57.423 56.100 0.080 0.000 0.955 29 R CB -0.386 29.947 30.300 0.055 0.000 0.851 29 R HN 0.229 nan 8.270 nan 0.000 0.432 30 V N 0.809 120.790 119.914 0.112 0.000 2.392 30 V HA -0.267 3.854 4.120 0.001 0.000 0.249 30 V C 2.383 178.548 176.094 0.120 0.000 1.059 30 V CA 1.982 64.344 62.300 0.102 0.000 1.051 30 V CB -0.846 31.029 31.823 0.086 0.000 0.658 30 V HN 0.473 nan 8.190 nan 0.000 0.455 31 H N 0.476 119.577 119.070 0.051 0.000 2.321 31 H HA -0.121 4.435 4.556 0.001 0.000 0.300 31 H C 2.545 177.905 175.328 0.054 0.000 1.087 31 H CA 2.244 58.321 56.048 0.047 0.000 1.319 31 H CB -0.048 29.738 29.762 0.041 0.000 1.379 31 H HN 0.283 nan 8.280 nan 0.000 0.501 32 R N -0.147 120.477 120.500 0.207 0.000 2.070 32 R HA -0.094 4.247 4.340 0.001 0.000 0.233 32 R C 2.757 179.134 176.300 0.129 0.000 1.137 32 R CA 1.334 57.505 56.100 0.118 0.000 0.945 32 R CB -0.222 30.122 30.300 0.073 0.000 0.845 32 R HN 0.244 nan 8.270 nan 0.000 0.430 33 L N 0.684 121.986 121.223 0.131 0.000 2.012 33 L HA -0.250 4.091 4.340 0.001 0.000 0.210 33 L C 2.463 179.462 176.870 0.215 0.000 1.073 33 L CA 1.314 56.241 54.840 0.145 0.000 0.748 33 L CB -0.483 41.653 42.059 0.128 0.000 0.891 33 L HN 0.275 nan 8.230 nan 0.000 0.431 34 L N -0.730 120.616 121.223 0.205 0.000 2.043 34 L HA -0.279 4.062 4.340 0.001 0.000 0.212 34 L C 2.880 179.923 176.870 0.288 0.000 1.075 34 L CA 1.451 56.443 54.840 0.253 0.000 0.752 34 L CB -0.457 41.682 42.059 0.133 0.000 0.891 34 L HN 0.238 nan 8.230 nan 0.000 0.432 35 R N -0.332 120.292 120.500 0.207 0.000 2.090 35 R HA -0.152 4.188 4.340 0.001 0.000 0.228 35 R C 2.312 178.667 176.300 0.092 0.000 1.110 35 R CA 1.011 57.195 56.100 0.140 0.000 0.973 35 R CB -0.135 30.225 30.300 0.100 0.000 0.869 35 R HN 0.241 nan 8.270 nan 0.000 0.440 36 K N -0.066 120.389 120.400 0.092 0.000 2.283 36 K HA -0.070 4.250 4.320 0.001 0.000 0.202 36 K C 1.686 178.284 176.600 -0.003 0.000 1.048 36 K CA 1.214 57.528 56.287 0.045 0.000 0.948 36 K CB 0.082 32.614 32.500 0.052 0.000 0.742 36 K HN 0.236 nan 8.250 nan 0.000 0.458 37 G N 0.121 108.916 108.800 -0.008 0.000 2.683 37 G HA2 -0.120 3.841 3.960 0.001 0.000 0.213 37 G HA3 -0.120 3.841 3.960 0.001 0.000 0.213 37 G C -0.126 174.488 174.900 -0.477 0.000 1.142 37 G CA -0.032 44.882 45.100 -0.309 0.000 0.793 37 G HN 0.481 nan 8.290 nan 0.000 0.534 38 N N -1.108 117.464 118.700 -0.213 0.000 2.671 38 N HA -0.201 4.540 4.740 0.001 0.000 0.261 38 N C 0.256 175.643 175.510 -0.205 0.000 1.053 38 N CA 0.234 53.199 53.050 -0.142 0.000 0.732 38 N CB -1.036 37.382 38.487 -0.114 0.000 0.887 38 N HN 0.500 nan 8.380 nan 0.000 0.546 39 Y N -0.989 119.321 120.300 0.017 0.000 2.475 39 Y HA 0.386 4.937 4.550 0.001 0.000 0.289 39 Y C 1.385 177.290 175.900 0.008 0.000 1.121 39 Y CA 0.800 58.907 58.100 0.011 0.000 1.257 39 Y CB 0.512 38.978 38.460 0.010 0.000 1.026 39 Y HN 0.417 nan 8.280 nan 0.000 0.555 40 A N -0.889 122.018 122.820 0.144 0.000 2.601 40 A HA 0.465 4.785 4.320 0.001 0.000 0.291 40 A C 0.221 177.842 177.584 0.063 0.000 1.075 40 A CA -0.588 51.500 52.037 0.085 0.000 0.671 40 A CB 0.794 19.842 19.000 0.080 0.000 1.277 40 A HN -0.035 nan 8.150 nan 0.000 0.417 41 E N 0.132 120.357 120.200 0.042 0.000 2.072 41 E HA -0.022 4.328 4.350 0.001 0.000 0.191 41 E C 0.608 177.233 176.600 0.042 0.000 0.985 41 E CA 1.549 57.969 56.400 0.033 0.000 0.801 41 E CB 0.039 29.752 29.700 0.023 0.000 0.750 41 E HN 0.528 nan 8.360 nan 0.000 0.452 42 R N -1.195 119.333 120.500 0.047 0.000 2.740 42 R HA 0.576 4.917 4.340 0.001 0.000 0.282 42 R C -1.463 174.879 176.300 0.070 0.000 0.969 42 R CA -0.774 55.359 56.100 0.055 0.000 0.918 42 R CB 2.528 32.853 30.300 0.042 0.000 1.175 42 R HN -0.168 nan 8.270 nan 0.000 0.464 43 V N 2.335 122.308 119.914 0.098 0.000 2.380 43 V HA 0.393 4.513 4.120 0.001 0.000 0.286 43 V C 0.622 176.788 176.094 0.120 0.000 1.015 43 V CA -0.842 61.524 62.300 0.110 0.000 0.834 43 V CB 1.470 33.397 31.823 0.175 0.000 1.009 43 V HN 0.977 nan 8.190 nan 0.000 0.428 44 G N 3.110 111.939 108.800 0.048 0.000 2.750 44 G HA2 0.341 4.301 3.960 0.001 0.000 0.250 44 G HA3 0.341 4.301 3.960 0.001 0.000 0.250 44 G C 1.066 175.981 174.900 0.024 0.000 1.230 44 G CA 0.288 45.412 45.100 0.039 0.000 0.883 44 G HN 0.991 nan 8.290 nan 0.000 0.573 45 A N -0.325 122.524 122.820 0.047 0.000 2.021 45 A HA 0.242 4.563 4.320 0.001 0.000 0.216 45 A C 2.499 180.066 177.584 -0.028 0.000 1.163 45 A CA 1.689 53.758 52.037 0.053 0.000 0.676 45 A CB -0.512 18.545 19.000 0.095 0.000 0.818 45 A HN 0.985 nan 8.150 nan 0.000 0.453 46 G N -0.085 108.705 108.800 -0.017 0.000 2.408 46 G HA2 0.029 3.990 3.960 0.001 0.000 0.217 46 G HA3 0.029 3.990 3.960 0.001 0.000 0.217 46 G C 1.696 176.586 174.900 -0.016 0.000 1.150 46 G CA 1.298 46.398 45.100 -0.001 0.000 0.776 46 G HN 0.679 nan 8.290 nan 0.000 0.542 47 A N 1.966 124.737 122.820 -0.081 0.000 1.851 47 A HA -0.022 4.298 4.320 0.001 0.000 0.216 47 A C 0.955 178.482 177.584 -0.094 0.000 1.195 47 A CA 2.109 54.088 52.037 -0.096 0.000 0.622 47 A CB -1.311 17.613 19.000 -0.127 0.000 0.831 47 A HN 0.402 nan 8.150 nan 0.000 0.444 48 P HA -0.093 nan 4.420 nan 0.000 0.219 48 P C 1.537 178.818 177.300 -0.031 0.000 1.146 48 P CA 1.478 64.491 63.100 -0.145 0.000 0.808 48 P CB -0.238 31.297 31.700 -0.275 0.000 0.779 49 V N -0.978 118.929 119.914 -0.012 0.000 2.255 49 V HA -0.235 3.886 4.120 0.001 0.000 0.243 49 V C 2.570 178.691 176.094 0.045 0.000 1.038 49 V CA 1.611 63.926 62.300 0.025 0.000 1.008 49 V CB -1.604 30.236 31.823 0.028 0.000 0.645 49 V HN -0.041 nan 8.190 nan 0.000 0.449 50 Y N -0.028 120.242 120.300 -0.050 0.000 2.128 50 Y HA -0.296 4.255 4.550 0.001 0.000 0.284 50 Y C 2.379 178.247 175.900 -0.053 0.000 1.154 50 Y CA 2.058 60.128 58.100 -0.049 0.000 1.149 50 Y CB -0.148 38.280 38.460 -0.052 0.000 0.976 50 Y HN 0.166 nan 8.280 nan 0.000 0.505 51 L N -0.047 121.269 121.223 0.155 0.000 2.017 51 L HA -0.177 4.163 4.340 0.001 0.000 0.208 51 L C 2.472 179.349 176.870 0.012 0.000 1.073 51 L CA 2.056 56.935 54.840 0.065 0.000 0.745 51 L CB -1.154 40.909 42.059 0.007 0.000 0.894 51 L HN 0.244 nan 8.230 nan 0.000 0.432 52 A N -0.626 122.206 122.820 0.019 0.000 1.883 52 A HA -0.169 4.152 4.320 0.001 0.000 0.217 52 A C 2.450 179.979 177.584 -0.091 0.000 1.186 52 A CA 2.024 54.071 52.037 0.018 0.000 0.624 52 A CB -1.252 17.803 19.000 0.091 0.000 0.822 52 A HN 0.571 nan 8.150 nan 0.000 0.444 53 A N -0.411 122.363 122.820 -0.077 0.000 1.849 53 A HA -0.137 4.184 4.320 0.001 0.000 0.217 53 A C 2.230 179.737 177.584 -0.129 0.000 1.202 53 A CA 2.323 54.284 52.037 -0.126 0.000 0.629 53 A CB -1.346 17.534 19.000 -0.201 0.000 0.834 53 A HN 0.564 nan 8.150 nan 0.000 0.447 54 V N 0.076 119.936 119.914 -0.089 0.000 2.324 54 V HA -0.299 3.822 4.120 0.001 0.000 0.250 54 V C 2.597 178.646 176.094 -0.076 0.000 1.060 54 V CA 2.175 64.470 62.300 -0.009 0.000 1.042 54 V CB -0.885 30.974 31.823 0.060 0.000 0.650 54 V HN 0.547 nan 8.190 nan 0.000 0.450 55 L N -0.341 120.771 121.223 -0.185 0.000 2.056 55 L HA -0.180 4.161 4.340 0.001 0.000 0.207 55 L C 2.577 179.061 176.870 -0.644 0.000 1.078 55 L CA 1.905 56.551 54.840 -0.322 0.000 0.749 55 L CB -0.605 41.298 42.059 -0.259 0.000 0.901 55 L HN 0.405 nan 8.230 nan 0.000 0.433 56 E N -0.139 119.545 120.200 -0.859 0.000 2.038 56 E HA -0.309 4.041 4.350 0.001 0.000 0.195 56 E C 2.245 178.660 176.600 -0.309 0.000 1.000 56 E CA 1.700 57.585 56.400 -0.859 0.000 0.803 56 E CB -0.259 29.166 29.700 -0.458 0.000 0.750 56 E HN 0.431 nan 8.360 nan 0.000 0.448 57 Y N 1.385 121.530 120.300 -0.258 0.000 2.081 57 Y HA -0.255 4.296 4.550 0.001 0.000 0.280 57 Y C 1.966 177.792 175.900 -0.122 0.000 1.163 57 Y CA 1.919 59.928 58.100 -0.151 0.000 1.135 57 Y CB -0.654 37.728 38.460 -0.129 0.000 0.970 57 Y HN 0.056 nan 8.280 nan 0.000 0.498 58 L N -0.463 120.428 121.223 -0.554 0.000 2.013 58 L HA -0.296 4.044 4.340 0.001 0.000 0.212 58 L C 2.384 179.054 176.870 -0.333 0.000 1.073 58 L CA 2.099 56.628 54.840 -0.518 0.000 0.753 58 L CB -1.112 40.784 42.059 -0.271 0.000 0.890 58 L HN 0.262 nan 8.230 nan 0.000 0.432 59 T N -0.153 114.253 114.554 -0.246 0.000 2.665 59 T HA -0.252 4.099 4.350 0.001 0.000 0.268 59 T C 1.993 176.640 174.700 -0.089 0.000 1.035 59 T CA 1.476 63.513 62.100 -0.104 0.000 1.151 59 T CB -0.380 68.491 68.868 0.006 0.000 0.862 59 T HN 0.482 nan 8.240 nan 0.000 0.438 60 A N 1.317 124.065 122.820 -0.120 0.000 1.902 60 A HA -0.113 4.208 4.320 0.001 0.000 0.217 60 A C 2.246 179.766 177.584 -0.106 0.000 1.181 60 A CA 1.938 53.935 52.037 -0.066 0.000 0.623 60 A CB -0.658 18.337 19.000 -0.010 0.000 0.818 60 A HN 0.449 nan 8.150 nan 0.000 0.443 61 E N 0.016 120.066 120.200 -0.250 0.000 2.058 61 E HA -0.179 4.172 4.350 0.001 0.000 0.194 61 E C 1.737 178.262 176.600 -0.126 0.000 0.997 61 E CA 1.581 57.848 56.400 -0.222 0.000 0.801 61 E CB -0.341 29.104 29.700 -0.425 0.000 0.746 61 E HN 0.624 nan 8.360 nan 0.000 0.450 62 I N -0.608 119.886 120.570 -0.126 0.000 2.500 62 I HA -0.132 4.038 4.170 0.001 0.000 0.252 62 I C 1.767 177.865 176.117 -0.033 0.000 1.142 62 I CA 0.669 61.928 61.300 -0.069 0.000 1.451 62 I CB 0.125 38.087 38.000 -0.064 0.000 1.093 62 I HN 0.138 nan 8.210 nan 0.000 0.430 63 L N 0.412 121.619 121.223 -0.027 0.000 2.131 63 L HA -0.140 4.201 4.340 0.001 0.000 0.206 63 L C 2.465 179.331 176.870 -0.007 0.000 1.087 63 L CA 0.973 55.811 54.840 -0.003 0.000 0.767 63 L CB -0.592 41.473 42.059 0.010 0.000 0.917 63 L HN 0.244 nan 8.230 nan 0.000 0.441 64 E N 1.045 121.236 120.200 -0.015 0.000 2.021 64 E HA -0.243 4.108 4.350 0.001 0.000 0.200 64 E C 2.175 178.767 176.600 -0.014 0.000 1.015 64 E CA 1.780 58.174 56.400 -0.011 0.000 0.824 64 E CB -0.380 29.315 29.700 -0.008 0.000 0.762 64 E HN 0.273 nan 8.360 nan 0.000 0.454 65 L N -0.120 121.093 121.223 -0.017 0.000 2.012 65 L HA -0.198 4.142 4.340 0.001 0.000 0.210 65 L C 2.582 179.446 176.870 -0.010 0.000 1.073 65 L CA 1.536 56.368 54.840 -0.013 0.000 0.748 65 L CB -0.991 41.060 42.059 -0.014 0.000 0.891 65 L HN 0.296 nan 8.230 nan 0.000 0.431 66 A N 0.272 123.091 122.820 -0.001 0.000 1.969 66 A HA -0.085 4.235 4.320 0.001 0.000 0.218 66 A C 2.401 179.968 177.584 -0.028 0.000 1.169 66 A CA 1.500 53.547 52.037 0.015 0.000 0.635 66 A CB -1.107 17.923 19.000 0.050 0.000 0.810 66 A HN 0.460 nan 8.150 nan 0.000 0.445 67 G N 0.681 109.464 108.800 -0.027 0.000 2.529 67 G HA2 -0.360 3.601 3.960 0.001 0.000 0.219 67 G HA3 -0.360 3.601 3.960 0.001 0.000 0.219 67 G C 1.364 176.218 174.900 -0.077 0.000 1.177 67 G CA 1.244 46.317 45.100 -0.045 0.000 0.773 67 G HN 0.572 nan 8.290 nan 0.000 0.573 68 N N 1.316 119.983 118.700 -0.056 0.000 2.244 68 N HA -0.037 4.704 4.740 0.001 0.000 0.183 68 N C 2.409 177.870 175.510 -0.082 0.000 1.016 68 N CA 1.221 54.236 53.050 -0.057 0.000 0.866 68 N CB -0.540 37.928 38.487 -0.032 0.000 0.980 68 N HN 0.361 nan 8.380 nan 0.000 0.430 69 A N 1.222 123.989 122.820 -0.087 0.000 1.898 69 A HA 0.072 4.393 4.320 0.001 0.000 0.216 69 A C 2.417 179.835 177.584 -0.276 0.000 1.181 69 A CA 1.738 53.716 52.037 -0.097 0.000 0.620 69 A CB -0.838 18.153 19.000 -0.015 0.000 0.819 69 A HN 0.292 nan 8.150 nan 0.000 0.442 70 A N -0.156 122.351 122.820 -0.522 0.000 1.873 70 A HA -0.252 4.069 4.320 0.001 0.000 0.218 70 A C 2.313 179.680 177.584 -0.362 0.000 1.193 70 A CA 1.985 53.504 52.037 -0.864 0.000 0.629 70 A CB -0.594 18.067 19.000 -0.566 0.000 0.826 70 A HN 0.531 nan 8.150 nan 0.000 0.447 71 R N -0.609 119.770 120.500 -0.201 0.000 2.075 71 R HA -0.159 4.182 4.340 0.001 0.000 0.232 71 R C 1.524 177.778 176.300 -0.077 0.000 1.126 71 R CA 1.737 57.773 56.100 -0.107 0.000 0.963 71 R CB -0.501 29.755 30.300 -0.073 0.000 0.858 71 R HN 0.493 nan 8.270 nan 0.000 0.435 72 D N 0.634 120.989 120.400 -0.075 0.000 2.149 72 D HA -0.177 4.464 4.640 0.001 0.000 0.194 72 D C 0.732 177.014 176.300 -0.029 0.000 1.001 72 D CA 1.290 55.265 54.000 -0.042 0.000 0.849 72 D CB -0.384 40.397 40.800 -0.032 0.000 0.939 72 D HN 0.434 nan 8.370 nan 0.000 0.449 73 N N 0.564 119.240 118.700 -0.040 0.000 2.322 73 N HA 0.029 4.769 4.740 0.001 0.000 0.216 73 N C -0.438 175.075 175.510 0.004 0.000 1.144 73 N CA -0.062 52.990 53.050 0.005 0.000 0.830 73 N CB 0.442 38.971 38.487 0.070 0.000 1.034 73 N HN -0.022 nan 8.380 nan 0.000 0.484 74 K N 0.524 120.912 120.400 -0.020 0.000 3.096 74 K HA -0.193 4.128 4.320 0.001 0.000 0.266 74 K C -0.927 175.669 176.600 -0.006 0.000 1.043 74 K CA 0.909 57.188 56.287 -0.013 0.000 0.758 74 K CB -1.423 31.078 32.500 0.001 0.000 1.260 74 K HN 0.336 nan 8.250 nan 0.000 0.481 75 K N -0.778 119.605 120.400 -0.029 0.000 2.422 75 K HA 0.322 4.643 4.320 0.001 0.000 0.251 75 K C 0.949 177.532 176.600 -0.029 0.000 0.933 75 K CA -0.266 56.021 56.287 -0.000 0.000 0.798 75 K CB 1.729 34.280 32.500 0.085 0.000 1.238 75 K HN 0.191 nan 8.250 nan 0.000 0.428 76 T N -1.610 112.945 114.554 0.003 0.000 3.037 76 T HA 0.037 4.387 4.350 0.001 0.000 0.251 76 T C 0.729 175.439 174.700 0.015 0.000 1.079 76 T CA 0.113 62.211 62.100 -0.004 0.000 1.067 76 T CB 0.187 69.056 68.868 0.001 0.000 0.948 76 T HN 0.412 nan 8.240 nan 0.000 0.496 77 R N 1.429 121.958 120.500 0.050 0.000 2.215 77 R HA 0.483 4.824 4.340 0.001 0.000 0.336 77 R C -0.558 175.829 176.300 0.145 0.000 0.996 77 R CA -0.732 55.409 56.100 0.070 0.000 0.847 77 R CB 0.242 30.575 30.300 0.056 0.000 1.127 77 R HN 0.338 nan 8.270 nan 0.000 0.465 78 I N 6.695 127.348 120.570 0.138 0.000 2.775 78 I HA -0.025 4.146 4.170 0.001 0.000 0.290 78 I C 0.674 176.909 176.117 0.198 0.000 1.203 78 I CA 0.474 61.932 61.300 0.264 0.000 1.433 78 I CB 0.426 38.508 38.000 0.136 0.000 1.354 78 I HN 0.575 nan 8.210 nan 0.000 0.579 79 I N 3.775 124.435 120.570 0.150 0.000 3.002 79 I HA 0.461 4.632 4.170 0.001 0.000 0.310 79 I C -2.295 173.754 176.117 -0.113 0.000 1.087 79 I CA -2.311 58.934 61.300 -0.093 0.000 1.017 79 I CB 1.275 39.135 38.000 -0.234 0.000 1.226 79 I HN 0.208 nan 8.210 nan 0.000 0.443 80 P HA -0.212 nan 4.420 nan 0.000 0.216 80 P C 1.466 178.721 177.300 -0.075 0.000 1.154 80 P CA 1.426 64.493 63.100 -0.055 0.000 0.865 80 P CB -0.026 31.647 31.700 -0.045 0.000 0.789 81 R N -0.073 120.339 120.500 -0.147 0.000 2.113 81 R HA -0.212 4.128 4.340 0.001 0.000 0.244 81 R C 2.125 178.381 176.300 -0.072 0.000 1.142 81 R CA 2.041 58.057 56.100 -0.139 0.000 0.953 81 R CB -1.784 28.391 30.300 -0.207 0.000 0.860 81 R HN 0.359 nan 8.270 nan 0.000 0.438 82 H N -0.586 118.483 119.070 -0.002 0.000 2.422 82 H HA -0.063 4.493 4.556 -0.000 0.000 0.298 82 H C 1.979 177.304 175.328 -0.004 0.000 1.098 82 H CA 1.316 57.363 56.048 -0.002 0.000 1.315 82 H CB -0.042 29.719 29.762 -0.002 0.000 1.382 82 H HN 0.144 nan 8.280 nan 0.000 0.523 83 L N 0.193 121.471 121.223 0.091 0.000 2.056 83 L HA -0.193 4.148 4.340 0.001 0.000 0.207 83 L C 2.679 179.566 176.870 0.029 0.000 1.078 83 L CA 1.021 55.889 54.840 0.048 0.000 0.749 83 L CB -0.225 41.850 42.059 0.027 0.000 0.901 83 L HN 0.264 nan 8.230 nan 0.000 0.433 84 Q N 0.687 120.498 119.800 0.019 0.000 1.975 84 Q HA -0.223 4.118 4.340 0.001 0.000 0.205 84 Q C 2.184 178.195 176.000 0.020 0.000 0.990 84 Q CA 1.902 57.712 55.803 0.011 0.000 0.845 84 Q CB -0.492 28.247 28.738 0.001 0.000 0.913 84 Q HN 0.355 nan 8.270 nan 0.000 0.420 85 L N 0.184 121.427 121.223 0.033 0.000 2.089 85 L HA -0.290 4.051 4.340 0.001 0.000 0.213 85 L C 2.401 179.288 176.870 0.029 0.000 1.079 85 L CA 1.443 56.306 54.840 0.037 0.000 0.758 85 L CB -0.706 41.391 42.059 0.064 0.000 0.891 85 L HN 0.398 nan 8.230 nan 0.000 0.433 86 A N -0.993 121.846 122.820 0.032 0.000 1.898 86 A HA -0.107 4.214 4.320 0.001 0.000 0.216 86 A C 2.301 179.889 177.584 0.006 0.000 1.181 86 A CA 1.807 53.854 52.037 0.017 0.000 0.620 86 A CB -0.617 18.394 19.000 0.018 0.000 0.819 86 A HN 0.187 nan 8.150 nan 0.000 0.442 87 V N -0.118 119.799 119.914 0.006 0.000 2.331 87 V HA -0.103 4.018 4.120 0.001 0.000 0.242 87 V C 2.531 178.625 176.094 0.001 0.000 1.034 87 V CA 1.507 63.806 62.300 -0.001 0.000 1.027 87 V CB -0.680 31.142 31.823 -0.002 0.000 0.667 87 V HN 0.403 nan 8.190 nan 0.000 0.457 88 R N 0.790 121.292 120.500 0.004 0.000 2.189 88 R HA 0.004 4.345 4.340 0.001 0.000 0.223 88 R C 1.600 177.903 176.300 0.005 0.000 1.092 88 R CA 0.603 56.705 56.100 0.004 0.000 0.989 88 R CB -0.937 29.366 30.300 0.005 0.000 0.876 88 R HN 0.480 nan 8.270 nan 0.000 0.457 89 N N 1.091 119.795 118.700 0.006 0.000 2.461 89 N HA -0.068 4.672 4.740 0.001 0.000 0.188 89 N C -0.576 174.936 175.510 0.004 0.000 1.134 89 N CA 0.390 53.444 53.050 0.006 0.000 0.878 89 N CB 0.178 38.670 38.487 0.007 0.000 0.972 89 N HN 0.220 nan 8.380 nan 0.000 0.456 90 D N 0.125 120.526 120.400 0.002 0.000 2.440 90 D HA 0.088 4.729 4.640 0.001 0.000 0.239 90 D C 0.965 177.266 176.300 0.001 0.000 1.084 90 D CA -0.434 53.566 54.000 0.001 0.000 0.843 90 D CB 1.532 42.330 40.800 -0.003 0.000 1.097 90 D HN -0.065 nan 8.370 nan 0.000 0.531 91 E N 2.663 122.865 120.200 0.004 0.000 2.048 91 E HA -0.311 4.040 4.350 0.001 0.000 0.202 91 E C 0.983 177.586 176.600 0.004 0.000 1.021 91 E CA 1.622 58.025 56.400 0.004 0.000 0.825 91 E CB 0.275 29.979 29.700 0.006 0.000 0.756 91 E HN 0.655 nan 8.360 nan 0.000 0.454 92 E N 0.147 120.351 120.200 0.006 0.000 2.051 92 E HA -0.180 4.171 4.350 0.001 0.000 0.192 92 E C 2.361 178.961 176.600 -0.000 0.000 0.991 92 E CA 1.034 57.438 56.400 0.007 0.000 0.799 92 E CB -0.091 29.618 29.700 0.015 0.000 0.748 92 E HN 0.302 nan 8.360 nan 0.000 0.449 93 L N 1.065 122.283 121.223 -0.008 0.000 2.046 93 L HA -0.238 4.103 4.340 0.001 0.000 0.208 93 L C 2.416 179.280 176.870 -0.010 0.000 1.077 93 L CA 1.433 56.263 54.840 -0.017 0.000 0.747 93 L CB -0.424 41.620 42.059 -0.026 0.000 0.896 93 L HN 0.214 nan 8.230 nan 0.000 0.432 94 N N 0.308 119.005 118.700 -0.005 0.000 2.166 94 N HA -0.266 4.475 4.740 0.001 0.000 0.186 94 N C 1.821 177.330 175.510 -0.001 0.000 1.019 94 N CA 1.523 54.572 53.050 -0.002 0.000 0.856 94 N CB -0.040 38.447 38.487 0.000 0.000 0.993 94 N HN 0.159 nan 8.380 nan 0.000 0.426 95 K N -0.206 120.195 120.400 0.000 0.000 2.001 95 K HA -0.127 4.194 4.320 0.001 0.000 0.208 95 K C 2.005 178.605 176.600 0.001 0.000 1.048 95 K CA 1.259 57.547 56.287 0.002 0.000 0.932 95 K CB -0.396 32.106 32.500 0.004 0.000 0.715 95 K HN 0.252 nan 8.250 nan 0.000 0.437 96 L N 1.554 122.777 121.223 -0.001 0.000 2.013 96 L HA -0.147 4.194 4.340 0.001 0.000 0.212 96 L C 1.414 178.282 176.870 -0.002 0.000 1.073 96 L CA 1.782 56.621 54.840 -0.002 0.000 0.753 96 L CB -0.340 41.715 42.059 -0.006 0.000 0.890 96 L HN 0.222 nan 8.230 nan 0.000 0.432 97 L N 0.031 121.252 121.223 -0.004 0.000 2.715 97 L HA 0.173 4.514 4.340 0.001 0.000 0.238 97 L C 2.143 179.013 176.870 -0.000 0.000 1.212 97 L CA 0.249 55.087 54.840 -0.003 0.000 1.017 97 L CB -1.051 41.006 42.059 -0.005 0.000 1.269 97 L HN 0.387 nan 8.230 nan 0.000 0.452 98 G N 0.590 109.391 108.800 0.001 0.000 2.469 98 G HA2 -0.225 3.736 3.960 0.001 0.000 0.219 98 G HA3 -0.225 3.736 3.960 0.001 0.000 0.219 98 G C 1.497 176.398 174.900 0.003 0.000 1.150 98 G CA 0.424 45.525 45.100 0.002 0.000 0.763 98 G HN 0.337 nan 8.290 nan 0.000 0.561 99 R N -0.261 120.241 120.500 0.003 0.000 2.633 99 R HA 0.348 4.689 4.340 0.001 0.000 0.348 99 R C -0.771 175.532 176.300 0.004 0.000 1.100 99 R CA -0.094 56.008 56.100 0.004 0.000 1.068 99 R CB 0.821 31.124 30.300 0.005 0.000 1.351 99 R HN 0.212 nan 8.270 nan 0.000 0.575 100 V N 0.932 120.848 119.914 0.003 0.000 2.667 100 V HA 0.346 4.466 4.120 0.001 0.000 0.308 100 V C 0.108 176.204 176.094 0.002 0.000 1.048 100 V CA -0.365 61.937 62.300 0.003 0.000 0.928 100 V CB 2.348 34.173 31.823 0.003 0.000 1.004 100 V HN 0.103 nan 8.190 nan 0.000 0.444 101 T N 5.577 120.132 114.554 0.002 0.000 2.786 101 T HA 0.555 4.906 4.350 0.001 0.000 0.283 101 T C -0.220 174.480 174.700 -0.000 0.000 0.992 101 T CA -0.095 62.005 62.100 0.001 0.000 0.954 101 T CB 0.697 69.566 68.868 0.001 0.000 0.934 101 T HN 0.375 nan 8.240 nan 0.000 0.440 102 I N 3.277 123.845 120.570 -0.002 0.000 2.281 102 I HA 0.336 4.507 4.170 0.001 0.000 0.293 102 I C 1.066 177.178 176.117 -0.007 0.000 1.085 102 I CA -0.733 60.565 61.300 -0.004 0.000 1.257 102 I CB 0.468 38.466 38.000 -0.004 0.000 1.430 102 I HN 0.689 nan 8.210 nan 0.000 0.489 103 A N 6.284 129.100 122.820 -0.007 0.000 2.598 103 A HA -0.040 4.281 4.320 0.001 0.000 0.239 103 A C 1.045 178.619 177.584 -0.016 0.000 1.032 103 A CA 0.286 52.317 52.037 -0.009 0.000 0.760 103 A CB 0.044 19.039 19.000 -0.007 0.000 0.946 103 A HN 0.830 nan 8.150 nan 0.000 0.512 104 Q N 0.202 119.992 119.800 -0.017 0.000 2.503 104 Q HA -0.194 4.147 4.340 0.001 0.000 0.267 104 Q C 1.015 176.995 176.000 -0.033 0.000 1.030 104 Q CA 1.495 57.283 55.803 -0.025 0.000 1.041 104 Q CB -1.953 26.768 28.738 -0.029 0.000 1.406 104 Q HN 1.322 nan 8.270 nan 0.000 0.524 105 G N -0.878 107.907 108.800 -0.025 0.000 2.744 105 G HA2 0.361 4.321 3.960 0.001 0.000 0.211 105 G HA3 0.361 4.321 3.960 0.001 0.000 0.211 105 G C 0.929 175.816 174.900 -0.021 0.000 1.146 105 G CA 0.996 46.080 45.100 -0.025 0.000 0.787 105 G HN 0.934 nan 8.290 nan 0.000 0.534 106 G N -0.800 107.989 108.800 -0.017 0.000 2.575 106 G HA2 0.067 4.027 3.960 0.001 0.000 0.267 106 G HA3 0.067 4.027 3.960 0.001 0.000 0.267 106 G C 0.105 175.002 174.900 -0.006 0.000 1.264 106 G CA 0.989 46.081 45.100 -0.012 0.000 0.935 106 G HN 1.573 nan 8.290 nan 0.000 0.568 107 V N -2.821 117.091 119.914 -0.003 0.000 3.160 107 V HA 0.816 4.936 4.120 0.001 0.000 0.310 107 V C 0.634 176.730 176.094 0.003 0.000 1.181 107 V CA -1.284 61.016 62.300 -0.000 0.000 1.047 107 V CB 1.718 33.541 31.823 -0.000 0.000 1.068 107 V HN 1.108 nan 8.190 nan 0.000 0.441 108 L N 2.998 124.223 121.223 0.005 0.000 2.416 108 L HA 0.365 4.705 4.340 0.001 0.000 0.272 108 L C -1.878 174.995 176.870 0.006 0.000 1.161 108 L CA -1.333 53.511 54.840 0.007 0.000 0.845 108 L CB 0.570 42.633 42.059 0.007 0.000 1.119 108 L HN 0.557 nan 8.230 nan 0.000 0.464 109 P HA 0.039 nan 4.420 nan 0.000 0.264 109 P C -1.073 176.230 177.300 0.005 0.000 1.229 109 P CA 0.177 63.280 63.100 0.006 0.000 0.780 109 P CB 0.326 32.030 31.700 0.007 0.000 0.808 110 N N 3.514 122.216 118.700 0.004 0.000 2.542 110 N HA 0.393 5.134 4.740 0.001 0.000 0.288 110 N C -1.510 174.001 175.510 0.003 0.000 1.115 110 N CA -0.534 52.519 53.050 0.003 0.000 0.924 110 N CB 0.951 39.440 38.487 0.003 0.000 1.526 110 N HN 0.151 nan 8.380 nan 0.000 0.515 111 I N 2.186 122.757 120.570 0.003 0.000 2.404 111 I HA 0.312 4.482 4.170 0.001 0.000 0.293 111 I C -0.007 176.111 176.117 0.002 0.000 0.992 111 I CA -0.919 60.383 61.300 0.002 0.000 1.149 111 I CB 1.765 39.766 38.000 0.002 0.000 1.315 111 I HN 0.383 nan 8.210 nan 0.000 0.446 112 Q N 3.664 123.465 119.800 0.002 0.000 2.364 112 Q HA 0.134 4.474 4.340 0.001 0.000 0.267 112 Q C 1.070 177.071 176.000 0.002 0.000 0.999 112 Q CA 0.088 55.892 55.803 0.002 0.000 0.886 112 Q CB 1.061 29.800 28.738 0.002 0.000 1.243 112 Q HN 0.726 nan 8.270 nan 0.000 0.415 113 S N 1.525 117.226 115.700 0.002 0.000 2.353 113 S HA -0.163 4.308 4.470 0.001 0.000 0.222 113 S C 1.835 176.435 174.600 0.001 0.000 1.035 113 S CA 1.664 59.865 58.200 0.002 0.000 1.025 113 S CB -0.523 62.678 63.200 0.002 0.000 0.902 113 S HN 0.688 nan 8.310 nan 0.000 0.440 114 V N 0.245 120.160 119.914 0.001 0.000 3.140 114 V HA -0.003 4.117 4.120 0.001 0.000 0.269 114 V C 1.471 177.566 176.094 0.001 0.000 1.149 114 V CA 1.391 63.692 62.300 0.001 0.000 1.162 114 V CB -1.106 30.717 31.823 0.001 0.000 0.756 114 V HN 0.429 nan 8.190 nan 0.000 0.523 115 L N -0.806 120.417 121.223 0.001 0.000 2.408 115 L HA 0.325 4.666 4.340 0.001 0.000 0.215 115 L C 1.137 178.008 176.870 0.001 0.000 1.081 115 L CA 0.021 54.862 54.840 0.001 0.000 0.840 115 L CB -0.037 42.023 42.059 0.001 0.000 1.002 115 L HN 0.253 nan 8.230 nan 0.000 0.468 116 L N 1.866 123.090 121.223 0.001 0.000 2.483 116 L HA 0.078 4.418 4.340 0.001 0.000 0.276 116 L C -1.654 175.216 176.870 0.001 0.000 1.213 116 L CA -1.445 53.396 54.840 0.001 0.000 0.843 116 L CB -0.440 41.619 42.059 0.001 0.000 1.107 116 L HN -0.042 nan 8.230 nan 0.000 0.487 117 P HA 0.200 nan 4.420 nan 0.000 0.272 117 P C -0.805 176.495 177.300 0.001 0.000 1.223 117 P CA -0.293 62.808 63.100 0.001 0.000 0.784 117 P CB 1.325 33.026 31.700 0.001 0.000 0.923 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.321 4.320 0.001 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543