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 1yit_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 S N -1.074 114.623 115.700 -0.004 0.000 2.528 2 S HA 0.369 4.839 4.470 -0.000 0.000 0.219 2 S C 0.627 175.225 174.600 -0.004 0.000 0.985 2 S CA 0.730 58.927 58.200 -0.004 0.000 0.914 2 S CB -0.269 62.928 63.200 -0.005 0.000 0.776 2 S HN 0.842 nan 8.310 nan 0.000 0.526 3 S N 0.307 116.005 115.700 -0.004 0.000 2.565 3 S HA 0.558 5.028 4.470 -0.000 0.000 0.269 3 S C -0.942 173.657 174.600 -0.001 0.000 1.153 3 S CA -0.897 57.301 58.200 -0.003 0.000 0.835 3 S CB 1.162 64.359 63.200 -0.005 0.000 1.122 3 S HN 0.070 nan 8.310 nan 0.000 0.462 4 N N 0.255 118.956 118.700 0.002 0.000 2.467 4 N HA 0.345 5.085 4.740 -0.000 0.000 0.278 4 N C 0.317 175.835 175.510 0.014 0.000 1.306 4 N CA 0.080 53.135 53.050 0.008 0.000 0.905 4 N CB 0.366 38.858 38.487 0.009 0.000 1.236 4 N HN 0.924 nan 8.380 nan 0.000 0.509 5 G N 0.342 109.144 108.800 0.003 0.000 2.572 5 G HA2 0.190 4.150 3.960 -0.000 0.000 0.261 5 G HA3 0.190 4.150 3.960 -0.000 0.000 0.261 5 G C -1.331 173.562 174.900 -0.013 0.000 1.197 5 G CA -0.916 44.182 45.100 -0.004 0.000 0.870 5 G HN 0.119 nan 8.290 nan 0.000 0.548 6 P HA -0.065 nan 4.420 nan 0.000 0.216 6 P C 1.527 178.698 177.300 -0.215 0.000 1.150 6 P CA 0.872 63.862 63.100 -0.182 0.000 0.837 6 P CB 0.125 31.665 31.700 -0.267 0.000 0.786 7 L N -0.960 120.179 121.223 -0.141 0.000 2.627 7 L HA 0.091 4.431 4.340 -0.000 0.000 0.232 7 L C 1.118 177.946 176.870 -0.070 0.000 1.150 7 L CA -0.162 54.608 54.840 -0.116 0.000 0.917 7 L CB -0.748 41.253 42.059 -0.097 0.000 1.104 7 L HN 0.044 nan 8.230 nan 0.000 0.445 8 E N 1.964 122.133 120.200 -0.050 0.000 2.417 8 E HA 0.000 4.350 4.350 -0.000 0.000 0.261 8 E C 0.895 177.480 176.600 -0.025 0.000 1.000 8 E CA 0.796 57.179 56.400 -0.028 0.000 0.919 8 E CB 0.780 30.472 29.700 -0.012 0.000 0.955 8 E HN 0.394 nan 8.360 nan 0.000 0.455 9 G N 4.055 112.841 108.800 -0.022 0.000 2.273 9 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.280 9 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.280 9 G C 0.597 175.483 174.900 -0.023 0.000 1.047 9 G CA 0.911 46.000 45.100 -0.018 0.000 0.869 9 G HN 0.673 nan 8.290 nan 0.000 0.502 10 T N -3.266 111.269 114.554 -0.033 0.000 3.129 10 T HA 0.335 4.685 4.350 -0.000 0.000 0.267 10 T C 1.723 176.404 174.700 -0.032 0.000 1.018 10 T CA 0.644 62.722 62.100 -0.038 0.000 0.903 10 T CB 0.374 69.203 68.868 -0.064 0.000 1.067 10 T HN 0.412 nan 8.240 nan 0.000 0.549 11 R N 1.274 121.759 120.500 -0.025 0.000 2.113 11 R HA -0.104 4.236 4.340 -0.000 0.000 0.244 11 R C 2.399 178.690 176.300 -0.015 0.000 1.142 11 R CA 2.216 58.304 56.100 -0.020 0.000 0.953 11 R CB -1.060 29.231 30.300 -0.015 0.000 0.860 11 R HN 0.534 nan 8.270 nan 0.000 0.438 12 G N 1.457 110.250 108.800 -0.011 0.000 2.434 12 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.214 12 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.214 12 G C 1.333 176.230 174.900 -0.005 0.000 1.202 12 G CA 1.117 46.213 45.100 -0.006 0.000 0.788 12 G HN 0.514 nan 8.290 nan 0.000 0.539 13 K N 0.111 120.507 120.400 -0.005 0.000 2.209 13 K HA 0.112 4.432 4.320 -0.000 0.000 0.204 13 K C 1.521 178.114 176.600 -0.011 0.000 1.048 13 K CA 0.884 57.171 56.287 -0.001 0.000 0.940 13 K CB -0.266 32.237 32.500 0.005 0.000 0.729 13 K HN 0.332 nan 8.250 nan 0.000 0.451 14 L N 1.241 122.448 121.223 -0.026 0.000 2.912 14 L HA 0.295 4.635 4.340 -0.000 0.000 0.240 14 L C -0.150 176.706 176.870 -0.024 0.000 1.262 14 L CA -0.416 54.401 54.840 -0.038 0.000 1.058 14 L CB 0.126 42.145 42.059 -0.067 0.000 1.383 14 L HN 0.183 nan 8.230 nan 0.000 0.512 15 K N 0.491 120.884 120.400 -0.011 0.000 2.469 15 K HA 0.369 4.689 4.320 -0.000 0.000 0.254 15 K C -0.957 175.644 176.600 0.002 0.000 0.939 15 K CA -0.645 55.638 56.287 -0.006 0.000 0.812 15 K CB 2.350 34.846 32.500 -0.008 0.000 1.301 15 K HN 0.014 nan 8.250 nan 0.000 0.433 16 N N 1.672 120.374 118.700 0.004 0.000 2.509 16 N HA 0.179 4.919 4.740 -0.000 0.000 0.287 16 N C -1.177 174.337 175.510 0.006 0.000 1.121 16 N CA -0.686 52.368 53.050 0.008 0.000 0.977 16 N CB 1.101 39.593 38.487 0.009 0.000 1.167 16 N HN 0.258 nan 8.380 nan 0.000 0.476 17 K N 2.158 122.563 120.400 0.008 0.000 2.326 17 K HA 0.112 4.432 4.320 -0.000 0.000 0.275 17 K C -1.637 174.966 176.600 0.006 0.000 1.018 17 K CA -1.391 54.900 56.287 0.006 0.000 0.962 17 K CB 0.615 33.120 32.500 0.008 0.000 0.953 17 K HN 0.291 nan 8.250 nan 0.000 0.475 18 P HA -0.315 nan 4.420 nan 0.000 0.224 18 P C 0.436 177.739 177.300 0.004 0.000 1.153 18 P CA 1.782 64.884 63.100 0.003 0.000 0.947 18 P CB 0.163 31.865 31.700 0.003 0.000 0.790 19 R N -1.117 119.386 120.500 0.005 0.000 2.237 19 R HA -0.079 4.261 4.340 -0.000 0.000 0.219 19 R C 1.139 177.442 176.300 0.006 0.000 1.080 19 R CA 0.996 57.099 56.100 0.005 0.000 0.995 19 R CB -0.483 29.820 30.300 0.006 0.000 0.875 19 R HN 0.329 nan 8.270 nan 0.000 0.462 20 D N 0.208 120.613 120.400 0.008 0.000 2.328 20 D HA -0.028 4.612 4.640 -0.000 0.000 0.221 20 D C 0.556 176.861 176.300 0.008 0.000 1.072 20 D CA 0.038 54.043 54.000 0.009 0.000 0.850 20 D CB 0.225 41.032 40.800 0.012 0.000 0.922 20 D HN 0.103 nan 8.370 nan 0.000 0.516 21 R N 0.894 121.398 120.500 0.006 0.000 2.905 21 R HA 0.243 4.583 4.340 -0.000 0.000 0.273 21 R C 0.662 176.965 176.300 0.005 0.000 1.033 21 R CA 0.974 57.077 56.100 0.005 0.000 1.182 21 R CB 0.233 30.535 30.300 0.004 0.000 1.097 21 R HN 0.180 nan 8.270 nan 0.000 0.504 22 G N 0.721 109.523 108.800 0.004 0.000 2.829 22 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.628 22 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.628 22 G C -0.677 174.226 174.900 0.004 0.000 1.412 22 G CA -0.297 44.805 45.100 0.004 0.000 0.864 22 G HN 0.678 nan 8.290 nan 0.000 0.544 23 T N 1.715 116.271 114.554 0.003 0.000 2.905 23 T HA 0.397 4.747 4.350 -0.000 0.000 0.299 23 T C 1.118 175.819 174.700 0.001 0.000 1.024 23 T CA 0.863 62.965 62.100 0.002 0.000 1.151 23 T CB 0.444 69.313 68.868 0.002 0.000 0.987 23 T HN 0.935 nan 8.240 nan 0.000 0.535 24 S N 4.110 119.809 115.700 -0.002 0.000 2.617 24 S HA 0.359 4.829 4.470 -0.000 0.000 0.269 24 S C -1.926 172.672 174.600 -0.004 0.000 1.292 24 S CA -1.167 57.031 58.200 -0.004 0.000 1.010 24 S CB 0.289 63.482 63.200 -0.011 0.000 0.944 24 S HN 0.517 nan 8.310 nan 0.000 0.536 25 P HA 0.180 nan 4.420 nan 0.000 0.267 25 P C -2.022 175.276 177.300 -0.004 0.000 1.200 25 P CA -0.871 62.228 63.100 -0.002 0.000 0.772 25 P CB 0.004 31.705 31.700 0.000 0.000 0.855 26 P HA -0.027 nan 4.420 nan 0.000 0.235 26 P C 1.396 178.695 177.300 -0.003 0.000 1.177 26 P CA 0.399 63.497 63.100 -0.003 0.000 0.785 26 P CB 0.239 31.938 31.700 -0.001 0.000 0.885 27 Q N 1.852 121.649 119.800 -0.005 0.000 1.985 27 Q HA -0.221 4.119 4.340 -0.000 0.000 0.207 27 Q C 2.264 178.258 176.000 -0.010 0.000 0.996 27 Q CA 2.147 57.945 55.803 -0.010 0.000 0.851 27 Q CB -0.561 28.170 28.738 -0.011 0.000 0.921 27 Q HN 0.185 nan 8.270 nan 0.000 0.418 28 R N -0.529 119.970 120.500 -0.001 0.000 2.285 28 R HA 0.058 4.398 4.340 -0.000 0.000 0.213 28 R C 1.681 178.000 176.300 0.032 0.000 1.068 28 R CA 1.012 57.122 56.100 0.015 0.000 1.004 28 R CB -0.306 30.012 30.300 0.029 0.000 0.873 28 R HN 0.249 nan 8.270 nan 0.000 0.467 29 A N 1.407 124.237 122.820 0.016 0.000 2.072 29 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 29 A C 1.929 179.547 177.584 0.056 0.000 1.156 29 A CA 0.756 52.807 52.037 0.023 0.000 0.701 29 A CB 0.237 19.237 19.000 -0.001 0.000 0.816 29 A HN 0.255 nan 8.150 nan 0.000 0.458 30 V N -2.276 117.659 119.914 0.034 0.000 3.483 30 V HA 0.225 4.345 4.120 -0.000 0.000 0.301 30 V C 0.423 176.522 176.094 0.009 0.000 1.389 30 V CA 0.017 62.338 62.300 0.035 0.000 1.101 30 V CB -0.834 30.997 31.823 0.013 0.000 0.971 30 V HN 0.339 nan 8.190 nan 0.000 0.434 31 E N 2.155 122.333 120.200 -0.036 0.000 2.459 31 E HA 0.038 4.388 4.350 -0.000 0.000 0.264 31 E C -0.064 176.387 176.600 -0.248 0.000 1.055 31 E CA 0.587 56.858 56.400 -0.215 0.000 0.957 31 E CB 0.352 29.835 29.700 -0.362 0.000 0.952 31 E HN 0.503 nan 8.360 nan 0.000 0.448 32 E N 2.809 122.784 120.200 -0.375 0.000 2.165 32 E HA 0.265 4.615 4.350 -0.000 0.000 0.266 32 E C -0.926 175.438 176.600 -0.394 0.000 0.889 32 E CA -0.420 55.886 56.400 -0.157 0.000 0.756 32 E CB 0.737 30.413 29.700 -0.039 0.000 1.131 32 E HN 0.327 nan 8.360 nan 0.000 0.411 33 F N 0.919 120.918 119.950 0.081 0.000 2.483 33 F HA 0.340 4.867 4.527 -0.000 0.000 0.329 33 F C 0.904 176.762 175.800 0.096 0.000 1.064 33 F CA -0.722 57.234 58.000 -0.073 0.000 0.986 33 F CB 1.322 40.062 39.000 -0.433 0.000 1.218 33 F HN 0.115 nan 8.300 nan 0.000 0.484 34 D N 0.478 121.011 120.400 0.221 0.000 2.228 34 D HA 0.180 4.820 4.640 -0.000 0.000 0.247 34 D C -0.908 175.472 176.300 0.133 0.000 0.995 34 D CA -0.462 53.632 54.000 0.155 0.000 0.903 34 D CB 1.381 42.233 40.800 0.086 0.000 1.205 34 D HN 0.374 nan 8.370 nan 0.000 0.459 35 D N -0.186 120.280 120.400 0.110 0.000 2.478 35 D HA 0.261 4.901 4.640 -0.000 0.000 0.234 35 D C 1.600 177.927 176.300 0.045 0.000 1.154 35 D CA 0.935 54.980 54.000 0.076 0.000 0.874 35 D CB 0.498 41.333 40.800 0.058 0.000 1.198 35 D HN 0.681 nan 8.370 nan 0.000 0.455 36 G N 1.202 110.015 108.800 0.023 0.000 2.267 36 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 36 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 36 G C 0.261 175.158 174.900 -0.005 0.000 0.998 36 G CA 0.178 45.281 45.100 0.006 0.000 0.620 36 G HN 0.571 nan 8.290 nan 0.000 0.529 37 E N 1.336 121.540 120.200 0.005 0.000 2.384 37 E HA 0.262 4.612 4.350 -0.000 0.000 0.266 37 E C 0.156 176.715 176.600 -0.068 0.000 1.012 37 E CA -0.049 56.346 56.400 -0.008 0.000 0.901 37 E CB 0.494 30.224 29.700 0.050 0.000 0.967 37 E HN 0.094 nan 8.360 nan 0.000 0.435 38 K N 2.307 122.659 120.400 -0.080 0.000 2.276 38 K HA 0.242 4.562 4.320 -0.000 0.000 0.283 38 K C -0.218 176.256 176.600 -0.210 0.000 1.044 38 K CA -0.305 55.910 56.287 -0.119 0.000 0.944 38 K CB 1.082 33.530 32.500 -0.086 0.000 1.012 38 K HN 0.355 nan 8.250 nan 0.000 0.472 39 V N -0.261 119.499 119.914 -0.257 0.000 2.876 39 V HA 0.460 4.580 4.120 -0.000 0.000 0.312 39 V C -0.464 175.507 176.094 -0.206 0.000 1.085 39 V CA -1.087 60.995 62.300 -0.364 0.000 0.945 39 V CB 1.590 33.067 31.823 -0.576 0.000 1.017 39 V HN 0.771 nan 8.190 nan 0.000 0.428 40 H N 2.683 121.666 119.070 -0.144 0.000 2.487 40 H HA 0.657 5.213 4.556 -0.000 0.000 0.333 40 H C -1.095 174.184 175.328 -0.082 0.000 1.114 40 H CA -0.710 55.285 56.048 -0.088 0.000 1.310 40 H CB 1.854 31.599 29.762 -0.029 0.000 1.462 40 H HN 0.460 nan 8.280 nan 0.000 0.516 41 L N 3.533 124.783 121.223 0.045 0.000 2.272 41 L HA 0.323 4.663 4.340 -0.000 0.000 0.289 41 L C -0.364 176.667 176.870 0.267 0.000 1.032 41 L CA -0.255 54.588 54.840 0.005 0.000 0.810 41 L CB 0.970 42.734 42.059 -0.492 0.000 1.205 41 L HN 0.515 nan 8.230 nan 0.000 0.422 42 K N 3.996 124.680 120.400 0.474 0.000 2.616 42 K HA 0.477 4.797 4.320 -0.000 0.000 0.255 42 K C -1.211 175.607 176.600 0.364 0.000 0.995 42 K CA -0.280 56.248 56.287 0.403 0.000 0.860 42 K CB 0.878 33.511 32.500 0.220 0.000 1.264 42 K HN 0.427 nan 8.250 nan 0.000 0.451 43 I N 2.881 123.539 120.570 0.146 0.000 2.618 43 I HA 0.038 4.208 4.170 -0.000 0.000 0.284 43 I C 0.299 176.531 176.117 0.192 0.000 1.146 43 I CA 0.097 61.386 61.300 -0.018 0.000 1.425 43 I CB 0.590 38.342 38.000 -0.414 0.000 1.383 43 I HN 0.611 nan 8.210 nan 0.000 0.562 44 D N 9.162 129.812 120.400 0.417 0.000 2.365 44 D HA 0.162 4.802 4.640 -0.000 0.000 0.237 44 D C -1.683 174.689 176.300 0.120 0.000 1.190 44 D CA -1.998 52.101 54.000 0.166 0.000 0.867 44 D CB 1.648 42.464 40.800 0.027 0.000 1.050 44 D HN 0.203 nan 8.370 nan 0.000 0.491 45 P HA -0.123 nan 4.420 nan 0.000 0.218 45 P C 0.877 178.194 177.300 0.028 0.000 1.146 45 P CA 1.019 64.134 63.100 0.025 0.000 0.820 45 P CB 0.374 32.083 31.700 0.013 0.000 0.778 46 S N -1.814 113.906 115.700 0.033 0.000 2.501 46 S HA 0.053 4.523 4.470 -0.000 0.000 0.220 46 S C 0.767 175.385 174.600 0.030 0.000 0.997 46 S CA 0.195 58.408 58.200 0.022 0.000 0.919 46 S CB -0.030 63.178 63.200 0.012 0.000 0.778 46 S HN -0.072 nan 8.310 nan 0.000 0.523 47 V N 3.757 123.705 119.914 0.058 0.000 2.318 47 V HA 0.220 4.340 4.120 -0.000 0.000 0.271 47 V C -1.798 174.377 176.094 0.135 0.000 1.030 47 V CA -1.628 60.715 62.300 0.071 0.000 0.844 47 V CB 0.985 32.796 31.823 -0.020 0.000 1.015 47 V HN 0.101 nan 8.190 nan 0.000 0.460 48 P HA -0.067 nan 4.420 nan 0.000 0.213 48 P C 0.425 177.758 177.300 0.055 0.000 1.170 48 P CA 1.083 64.209 63.100 0.044 0.000 0.893 48 P CB 0.181 31.896 31.700 0.024 0.000 0.784 49 N N -0.997 117.752 118.700 0.082 0.000 2.445 49 N HA 0.276 5.016 4.740 -0.000 0.000 0.264 49 N C 1.268 176.885 175.510 0.178 0.000 1.227 49 N CA 0.905 54.008 53.050 0.089 0.000 0.963 49 N CB -0.013 38.516 38.487 0.070 0.000 1.188 49 N HN 0.216 nan 8.380 nan 0.000 0.491 50 G N 0.090 108.967 108.800 0.127 0.000 2.143 50 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.249 50 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.249 50 G C 0.187 175.137 174.900 0.083 0.000 0.981 50 G CA 0.037 45.248 45.100 0.186 0.000 0.665 50 G HN 0.555 nan 8.290 nan 0.000 0.528 51 R N -0.731 119.662 120.500 -0.177 0.000 2.583 51 R HA 0.667 5.007 4.340 -0.000 0.000 0.268 51 R C 0.563 176.744 176.300 -0.198 0.000 1.101 51 R CA 0.218 56.002 56.100 -0.526 0.000 1.180 51 R CB 0.288 30.240 30.300 -0.580 0.000 1.128 51 R HN 0.454 nan 8.270 nan 0.000 0.568 52 F N -2.675 117.228 119.950 -0.077 0.000 2.639 52 F HA 0.341 4.868 4.527 -0.000 0.000 0.339 52 F C 0.142 176.007 175.800 0.109 0.000 1.071 52 F CA -1.484 56.569 58.000 0.089 0.000 0.994 52 F CB 0.314 39.412 39.000 0.163 0.000 1.341 52 F HN 0.283 nan 8.300 nan 0.000 0.498 53 H N 2.536 121.862 119.070 0.426 0.000 3.046 53 H HA 0.143 4.699 4.556 -0.000 0.000 0.303 53 H C -1.885 173.484 175.328 0.068 0.000 1.002 53 H CA -1.419 54.698 56.048 0.115 0.000 1.460 53 H CB 1.337 31.079 29.762 -0.033 0.000 1.493 53 H HN 0.320 nan 8.280 nan 0.000 0.559 54 P HA -0.238 nan 4.420 nan 0.000 0.219 54 P C 1.493 178.860 177.300 0.111 0.000 1.151 54 P CA 1.649 64.739 63.100 -0.017 0.000 0.850 54 P CB 0.136 31.743 31.700 -0.155 0.000 0.784 55 R N -1.786 118.773 120.500 0.099 0.000 2.139 55 R HA -0.148 4.192 4.340 -0.000 0.000 0.243 55 R C 1.523 177.742 176.300 -0.136 0.000 1.145 55 R CA 1.305 57.305 56.100 -0.166 0.000 0.976 55 R CB -0.790 29.186 30.300 -0.539 0.000 0.866 55 R HN 0.296 nan 8.270 nan 0.000 0.449 56 F N 0.690 120.782 119.950 0.237 0.000 2.773 56 F HA 0.119 4.646 4.527 0.000 0.000 0.304 56 F C 0.423 176.271 175.800 0.081 0.000 1.129 56 F CA -0.848 57.197 58.000 0.075 0.000 1.378 56 F CB -0.477 38.473 39.000 -0.083 0.000 1.095 56 F HN -0.231 nan 8.300 nan 0.000 0.565 57 D N 0.038 120.695 120.400 0.428 0.000 2.458 57 D HA 0.372 5.012 4.640 -0.000 0.000 0.243 57 D C 1.324 177.727 176.300 0.171 0.000 1.146 57 D CA 1.554 55.781 54.000 0.378 0.000 0.877 57 D CB 0.822 41.783 40.800 0.270 0.000 1.176 57 D HN 0.373 nan 8.370 nan 0.000 0.461 58 G N 2.458 111.325 108.800 0.111 0.000 2.254 58 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.225 58 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.225 58 G C 0.380 175.274 174.900 -0.009 0.000 1.003 58 G CA -0.364 44.754 45.100 0.031 0.000 0.622 58 G HN 0.505 nan 8.290 nan 0.000 0.507 59 Q N 1.016 120.812 119.800 -0.005 0.000 2.421 59 Q HA 0.456 4.796 4.340 -0.000 0.000 0.255 59 Q C -0.333 175.641 176.000 -0.043 0.000 1.013 59 Q CA 0.903 56.682 55.803 -0.041 0.000 0.895 59 Q CB 0.850 29.535 28.738 -0.087 0.000 1.271 59 Q HN 0.295 nan 8.270 nan 0.000 0.460 60 T N 1.736 116.278 114.554 -0.019 0.000 2.934 60 T HA 0.537 4.886 4.350 -0.000 0.000 0.328 60 T C 0.041 174.719 174.700 -0.037 0.000 1.068 60 T CA -0.558 61.571 62.100 0.048 0.000 1.018 60 T CB 1.137 70.087 68.868 0.136 0.000 1.009 60 T HN 0.647 nan 8.240 nan 0.000 0.471 61 G N 1.430 110.173 108.800 -0.096 0.000 2.828 61 G HA2 0.685 4.645 3.960 -0.000 0.000 0.244 61 G HA3 0.685 4.645 3.960 -0.000 0.000 0.244 61 G C -0.863 173.968 174.900 -0.115 0.000 1.365 61 G CA -0.620 44.408 45.100 -0.120 0.000 1.041 61 G HN 0.505 nan 8.290 nan 0.000 0.560 62 T N 0.326 114.815 114.554 -0.108 0.000 2.840 62 T HA 0.391 4.741 4.350 -0.000 0.000 0.287 62 T C -0.145 174.507 174.700 -0.080 0.000 0.991 62 T CA -0.219 61.827 62.100 -0.089 0.000 0.964 62 T CB 1.595 70.428 68.868 -0.057 0.000 0.954 62 T HN 0.323 nan 8.240 nan 0.000 0.438 63 V N 4.469 124.332 119.914 -0.086 0.000 2.540 63 V HA 0.100 4.220 4.120 -0.000 0.000 0.297 63 V C 0.466 176.575 176.094 0.024 0.000 1.024 63 V CA 0.509 62.792 62.300 -0.029 0.000 1.105 63 V CB 0.266 32.080 31.823 -0.015 0.000 0.938 63 V HN 0.778 nan 8.190 nan 0.000 0.482 64 E N 4.396 124.621 120.200 0.042 0.000 3.386 64 E HA 0.469 4.819 4.350 -0.000 0.000 0.236 64 E C 0.374 177.004 176.600 0.051 0.000 1.227 64 E CA 0.413 56.835 56.400 0.036 0.000 0.970 64 E CB 1.191 30.895 29.700 0.006 0.000 1.343 64 E HN 1.002 nan 8.360 nan 0.000 0.397 65 G N 2.311 111.160 108.800 0.082 0.000 2.756 65 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.678 65 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.678 65 G C -0.350 174.590 174.900 0.066 0.000 1.349 65 G CA -0.214 44.923 45.100 0.062 0.000 0.847 65 G HN 0.386 nan 8.290 nan 0.000 0.548 66 K N -1.272 119.123 120.400 -0.008 0.000 2.263 66 K HA 0.853 5.173 4.320 -0.000 0.000 0.249 66 K C -0.536 176.026 176.600 -0.062 0.000 1.076 66 K CA -1.064 55.176 56.287 -0.079 0.000 0.884 66 K CB 1.882 34.192 32.500 -0.316 0.000 1.394 66 K HN 0.757 nan 8.250 nan 0.000 0.476 67 Q N 0.027 119.784 119.800 -0.072 0.000 2.295 67 Q HA 0.374 4.714 4.340 -0.000 0.000 0.259 67 Q C -0.182 175.789 176.000 -0.048 0.000 0.966 67 Q CA 0.270 56.049 55.803 -0.040 0.000 0.763 67 Q CB 1.478 30.211 28.738 -0.009 0.000 1.283 67 Q HN 0.986 nan 8.270 nan 0.000 0.445 68 G N 3.582 112.353 108.800 -0.048 0.000 2.556 68 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.283 68 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.283 68 G C 0.184 175.038 174.900 -0.078 0.000 1.177 68 G CA 0.434 45.508 45.100 -0.042 0.000 0.978 68 G HN 0.692 nan 8.290 nan 0.000 0.554 69 D N 1.334 121.696 120.400 -0.062 0.000 2.277 69 D HA 0.389 5.029 4.640 -0.000 0.000 0.209 69 D C 1.831 178.050 176.300 -0.135 0.000 0.970 69 D CA 1.058 55.004 54.000 -0.090 0.000 0.874 69 D CB -0.356 40.430 40.800 -0.023 0.000 0.982 69 D HN 0.862 nan 8.370 nan 0.000 0.504 70 A N 0.225 123.019 122.820 -0.043 0.000 2.429 70 A HA 0.206 4.526 4.320 -0.000 0.000 0.242 70 A C -0.546 176.995 177.584 -0.071 0.000 1.088 70 A CA 0.154 52.213 52.037 0.037 0.000 0.784 70 A CB -0.017 19.037 19.000 0.090 0.000 1.038 70 A HN 0.028 nan 8.150 nan 0.000 0.501 71 Y N -0.067 120.281 120.300 0.079 0.000 2.419 71 Y HA 0.402 4.952 4.550 -0.000 0.000 0.328 71 Y C 0.585 176.498 175.900 0.023 0.000 1.162 71 Y CA -0.247 57.885 58.100 0.053 0.000 1.174 71 Y CB 1.637 40.124 38.460 0.045 0.000 1.228 71 Y HN 0.494 nan 8.280 nan 0.000 0.473 72 K N 2.481 122.974 120.400 0.155 0.000 2.292 72 K HA 0.478 4.798 4.320 -0.000 0.000 0.270 72 K C -1.426 175.202 176.600 0.046 0.000 1.062 72 K CA -0.489 55.840 56.287 0.070 0.000 0.916 72 K CB 1.176 33.697 32.500 0.036 0.000 1.166 72 K HN 0.314 nan 8.250 nan 0.000 0.458 73 V N 3.399 123.308 119.914 -0.009 0.000 2.370 73 V HA 0.127 4.247 4.120 -0.000 0.000 0.283 73 V C -0.173 175.851 176.094 -0.117 0.000 1.023 73 V CA -0.978 61.277 62.300 -0.076 0.000 0.857 73 V CB 1.430 33.171 31.823 -0.137 0.000 0.985 73 V HN 0.629 nan 8.190 nan 0.000 0.443 74 D N 4.997 125.336 120.400 -0.102 0.000 2.302 74 D HA 0.651 5.291 4.640 -0.000 0.000 0.248 74 D C -0.004 176.209 176.300 -0.146 0.000 1.094 74 D CA 0.213 54.145 54.000 -0.115 0.000 0.897 74 D CB 1.863 42.616 40.800 -0.077 0.000 1.200 74 D HN 0.609 nan 8.370 nan 0.000 0.429 75 I N -2.805 117.659 120.570 -0.177 0.000 3.279 75 I HA 0.626 4.796 4.170 -0.000 0.000 0.315 75 I C -1.337 174.689 176.117 -0.151 0.000 1.225 75 I CA -1.148 60.043 61.300 -0.182 0.000 0.947 75 I CB 2.112 39.945 38.000 -0.279 0.000 1.293 75 I HN -0.017 nan 8.210 nan 0.000 0.468 76 V N 1.792 121.638 119.914 -0.113 0.000 2.409 76 V HA 0.340 4.460 4.120 -0.000 0.000 0.290 76 V C -1.114 174.956 176.094 -0.041 0.000 1.017 76 V CA -0.226 62.031 62.300 -0.072 0.000 0.841 76 V CB 1.282 33.077 31.823 -0.046 0.000 1.003 76 V HN 0.736 nan 8.190 nan 0.000 0.426 77 D N 3.892 124.280 120.400 -0.021 0.000 2.365 77 D HA 0.465 5.105 4.640 -0.000 0.000 0.237 77 D C 1.082 177.402 176.300 0.033 0.000 1.190 77 D CA 1.610 55.640 54.000 0.051 0.000 0.867 77 D CB 1.333 42.205 40.800 0.120 0.000 1.050 77 D HN 0.792 nan 8.370 nan 0.000 0.491 78 G N 4.134 112.952 108.800 0.029 0.000 2.815 78 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.326 78 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.326 78 G C 0.932 175.835 174.900 0.005 0.000 1.191 78 G CA 0.554 45.663 45.100 0.016 0.000 0.965 78 G HN 0.785 nan 8.290 nan 0.000 0.564 79 G N 0.274 109.076 108.800 0.003 0.000 3.228 79 G HA2 0.472 4.432 3.960 -0.000 0.000 0.245 79 G HA3 0.472 4.432 3.960 -0.000 0.000 0.245 79 G C 0.482 175.378 174.900 -0.007 0.000 1.051 79 G CA 1.085 46.184 45.100 -0.003 0.000 0.809 79 G HN 0.689 nan 8.290 nan 0.000 0.531 80 K N 1.645 122.043 120.400 -0.004 0.000 2.183 80 K HA 0.326 4.646 4.320 -0.000 0.000 0.274 80 K C -0.383 176.200 176.600 -0.027 0.000 1.009 80 K CA -0.383 55.898 56.287 -0.010 0.000 0.888 80 K CB 0.883 33.383 32.500 0.000 0.000 1.078 80 K HN 0.150 nan 8.250 nan 0.000 0.459 81 E N 3.799 123.978 120.200 -0.035 0.000 2.313 81 E HA 0.181 4.531 4.350 -0.000 0.000 0.276 81 E C -0.780 175.778 176.600 -0.071 0.000 1.031 81 E CA -0.196 56.171 56.400 -0.056 0.000 0.857 81 E CB 1.370 31.042 29.700 -0.046 0.000 1.040 81 E HN 0.381 nan 8.360 nan 0.000 0.408 82 K N 1.158 121.487 120.400 -0.118 0.000 2.512 82 K HA 0.437 4.757 4.320 -0.000 0.000 0.263 82 K C -1.006 175.494 176.600 -0.166 0.000 0.966 82 K CA -0.806 55.396 56.287 -0.141 0.000 0.851 82 K CB 2.330 34.706 32.500 -0.207 0.000 1.395 82 K HN 0.275 nan 8.250 nan 0.000 0.440 83 T N 1.742 116.216 114.554 -0.133 0.000 2.792 83 T HA 0.485 4.835 4.350 -0.000 0.000 0.280 83 T C -0.334 174.294 174.700 -0.120 0.000 0.990 83 T CA -0.564 61.468 62.100 -0.113 0.000 0.960 83 T CB 0.407 69.241 68.868 -0.057 0.000 0.939 83 T HN 0.307 nan 8.240 nan 0.000 0.439 84 I N 4.189 124.673 120.570 -0.144 0.000 2.354 84 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 84 I C -0.249 175.868 176.117 -0.000 0.000 0.989 84 I CA -1.024 60.214 61.300 -0.103 0.000 1.188 84 I CB 1.426 39.282 38.000 -0.240 0.000 1.342 84 I HN 0.368 nan 8.210 nan 0.000 0.457 85 I N 7.432 128.040 120.570 0.065 0.000 2.322 85 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 85 I C -0.029 176.185 176.117 0.162 0.000 1.060 85 I CA -0.027 61.332 61.300 0.098 0.000 1.309 85 I CB 0.874 38.926 38.000 0.086 0.000 1.415 85 I HN 0.243 nan 8.210 nan 0.000 0.492 86 V N 6.641 126.672 119.914 0.195 0.000 2.932 86 V HA 0.534 4.654 4.120 -0.000 0.000 0.307 86 V C 0.029 176.316 176.094 0.322 0.000 1.147 86 V CA -0.422 62.045 62.300 0.279 0.000 0.951 86 V CB 2.598 34.628 31.823 0.345 0.000 1.031 86 V HN 0.898 nan 8.190 nan 0.000 0.426 87 T N 3.411 118.177 114.554 0.354 0.000 2.882 87 T HA 0.605 4.955 4.350 -0.000 0.000 0.287 87 T C 1.382 176.289 174.700 0.346 0.000 1.014 87 T CA 0.196 62.507 62.100 0.352 0.000 1.049 87 T CB 1.576 70.604 68.868 0.267 0.000 1.001 87 T HN 1.541 nan 8.240 nan 0.000 0.525 88 A N 1.770 124.819 122.820 0.381 0.000 1.948 88 A HA 0.068 4.388 4.320 -0.000 0.000 0.220 88 A C 2.665 180.351 177.584 0.169 0.000 1.177 88 A CA 2.009 54.252 52.037 0.343 0.000 0.636 88 A CB -1.618 17.646 19.000 0.441 0.000 0.815 88 A HN 1.399 nan 8.150 nan 0.000 0.449 89 A N -1.120 121.720 122.820 0.033 0.000 2.054 89 A HA -0.235 4.085 4.320 -0.000 0.000 0.223 89 A C 1.597 178.975 177.584 -0.342 0.000 1.169 89 A CA 1.748 53.662 52.037 -0.205 0.000 0.655 89 A CB -0.788 17.983 19.000 -0.382 0.000 0.812 89 A HN 0.732 nan 8.150 nan 0.000 0.462 90 H N -1.926 117.231 119.070 0.145 0.000 2.486 90 H HA 0.504 5.060 4.556 -0.000 0.000 0.284 90 H C -0.613 174.820 175.328 0.174 0.000 1.103 90 H CA -0.122 56.029 56.048 0.172 0.000 1.089 90 H CB -0.089 29.803 29.762 0.218 0.000 1.603 90 H HN 0.317 nan 8.280 nan 0.000 0.557 91 L N 1.214 122.525 121.223 0.148 0.000 2.370 91 L HA 0.570 4.910 4.340 -0.000 0.000 0.266 91 L C -0.239 176.668 176.870 0.062 0.000 1.002 91 L CA -1.020 53.817 54.840 -0.006 0.000 0.818 91 L CB 2.208 44.059 42.059 -0.346 0.000 1.325 91 L HN -0.093 nan 8.230 nan 0.000 0.418 92 R N 1.557 122.057 120.500 -0.000 0.000 2.673 92 R HA 0.498 4.838 4.340 -0.000 0.000 0.281 92 R C -0.932 175.331 176.300 -0.063 0.000 0.991 92 R CA -0.935 55.210 56.100 0.075 0.000 0.896 92 R CB 2.228 32.596 30.300 0.114 0.000 1.201 92 R HN 0.567 nan 8.270 nan 0.000 0.457 93 R N 1.219 121.751 120.500 0.053 0.000 2.543 93 R HA 0.083 4.423 4.340 -0.000 0.000 0.277 93 R C 0.279 176.418 176.300 -0.268 0.000 1.074 93 R CA -0.179 55.894 56.100 -0.045 0.000 1.076 93 R CB 0.839 31.186 30.300 0.079 0.000 0.993 93 R HN 0.471 nan 8.270 nan 0.000 0.459 94 Q N 2.633 122.201 119.800 -0.387 0.000 2.314 94 Q HA 0.040 4.380 4.340 -0.000 0.000 0.258 94 Q C -0.778 175.148 176.000 -0.124 0.000 0.954 94 Q CA 0.087 55.633 55.803 -0.428 0.000 0.890 94 Q CB 0.691 29.244 28.738 -0.309 0.000 1.210 94 Q HN 0.529 nan 8.270 nan 0.000 0.410 95 E N 0.000 120.184 120.200 -0.026 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.407 56.400 0.012 0.000 0.976 95 E CB 0.000 29.701 29.700 0.001 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440