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 2xc8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIEIVNRKAV WYLTSEIKET ETGIEVSAGE LHKGDEEVFP VEEVSFDLTP DATA SEQUENCE DDTYPVEYXL YLHXNVQTKK VSWSLcKAYL DGEGYcDYQG NERLIXYPVS DATA SEQUENCE VTVFPNGTRE GTIFLYEKED R 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.911 174.900 0.019 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 I N 1.681 122.249 120.570 -0.004 0.000 2.307 2 I HA 0.242 4.418 4.170 0.010 0.000 0.287 2 I C 0.663 176.750 176.117 -0.050 0.000 1.054 2 I CA -0.500 60.788 61.300 -0.020 0.000 1.218 2 I CB 1.190 39.172 38.000 -0.029 0.000 1.398 2 I HN 0.698 nan 8.210 nan 0.000 0.475 3 E N 7.384 127.546 120.200 -0.065 0.000 2.366 3 E HA 0.397 4.753 4.350 0.010 0.000 0.266 3 E C -0.865 175.643 176.600 -0.153 0.000 1.051 3 E CA -0.525 55.817 56.400 -0.096 0.000 0.884 3 E CB 1.332 30.979 29.700 -0.089 0.000 1.006 3 E HN 0.496 nan 8.360 nan 0.000 0.417 4 I N 3.368 123.852 120.570 -0.143 0.000 2.304 4 I HA 0.148 4.323 4.170 0.010 0.000 0.291 4 I C -0.828 175.164 176.117 -0.208 0.000 1.018 4 I CA -1.017 60.183 61.300 -0.166 0.000 1.260 4 I CB 1.516 39.451 38.000 -0.108 0.000 1.390 4 I HN 0.391 nan 8.210 nan 0.000 0.475 5 V N 6.684 126.402 119.914 -0.326 0.000 2.294 5 V HA 0.236 4.362 4.120 0.010 0.000 0.272 5 V C 0.050 176.012 176.094 -0.220 0.000 1.027 5 V CA -0.800 61.306 62.300 -0.324 0.000 0.823 5 V CB 0.763 32.235 31.823 -0.585 0.000 1.030 5 V HN 0.629 nan 8.190 nan 0.000 0.457 6 N N 4.726 123.351 118.700 -0.125 0.000 2.442 6 N HA 0.400 5.145 4.740 0.010 0.000 0.265 6 N C -0.184 175.302 175.510 -0.041 0.000 1.138 6 N CA -0.233 52.770 53.050 -0.078 0.000 0.956 6 N CB 1.457 39.914 38.487 -0.050 0.000 1.067 6 N HN 0.555 nan 8.380 nan 0.000 0.474 7 R N 1.481 121.965 120.500 -0.026 0.000 2.564 7 R HA 0.278 4.623 4.340 0.010 0.000 0.284 7 R C -1.125 175.264 176.300 0.149 0.000 1.031 7 R CA -0.591 55.548 56.100 0.064 0.000 0.904 7 R CB 1.264 31.624 30.300 0.101 0.000 1.199 7 R HN 0.321 nan 8.270 nan 0.000 0.443 8 K N 2.247 122.726 120.400 0.131 0.000 2.174 8 K HA 0.796 5.121 4.320 0.010 0.000 0.275 8 K C -0.945 175.761 176.600 0.176 0.000 1.015 8 K CA -0.327 56.029 56.287 0.114 0.000 0.933 8 K CB 1.815 34.336 32.500 0.034 0.000 1.025 8 K HN 0.687 nan 8.250 nan 0.000 0.463 9 A N 1.511 124.435 122.820 0.174 0.000 2.601 9 A HA 0.315 4.640 4.320 0.010 0.000 0.291 9 A C 0.491 178.182 177.584 0.177 0.000 1.075 9 A CA -0.823 51.317 52.037 0.172 0.000 0.671 9 A CB 0.706 19.808 19.000 0.170 0.000 1.277 9 A HN 0.373 nan 8.150 nan 0.000 0.417 10 V N -0.902 119.098 119.914 0.143 0.000 2.261 10 V HA -0.154 3.971 4.120 0.010 0.000 0.246 10 V C 0.703 176.845 176.094 0.080 0.000 1.047 10 V CA 1.441 63.792 62.300 0.085 0.000 1.015 10 V CB -0.642 31.191 31.823 0.017 0.000 0.642 10 V HN 0.680 nan 8.190 nan 0.000 0.446 11 W N 1.095 122.439 121.300 0.073 0.000 2.358 11 W HA 0.512 5.178 4.660 0.009 0.000 0.307 11 W C -0.268 176.300 176.519 0.081 0.000 1.203 11 W CA -0.487 56.868 57.345 0.016 0.000 1.279 11 W CB 0.049 29.448 29.460 -0.101 0.000 1.264 11 W HN 0.347 nan 8.180 nan 0.000 0.474 12 Y N 1.902 122.346 120.300 0.240 0.000 2.545 12 Y HA 0.820 5.375 4.550 0.010 0.000 0.348 12 Y C -1.735 174.340 175.900 0.292 0.000 1.002 12 Y CA -2.193 56.054 58.100 0.246 0.000 1.039 12 Y CB 1.085 39.651 38.460 0.178 0.000 1.271 12 Y HN 0.194 nan 8.280 nan 0.000 0.467 13 L N 2.737 124.216 121.223 0.427 0.000 2.356 13 L HA 0.497 4.843 4.340 0.010 0.000 0.277 13 L C 0.764 177.838 176.870 0.340 0.000 0.996 13 L CA -0.130 54.910 54.840 0.332 0.000 0.822 13 L CB 2.091 44.348 42.059 0.331 0.000 1.256 13 L HN 0.976 nan 8.230 nan 0.000 0.413 14 T N -0.991 113.742 114.554 0.300 0.000 3.129 14 T HA 0.151 4.507 4.350 0.010 0.000 0.251 14 T C 0.765 175.583 174.700 0.196 0.000 1.117 14 T CA 0.020 62.268 62.100 0.247 0.000 1.034 14 T CB -0.332 68.681 68.868 0.240 0.000 0.968 14 T HN 0.491 nan 8.240 nan 0.000 0.526 15 S N 2.375 118.205 115.700 0.217 0.000 2.537 15 S HA 0.123 4.598 4.470 0.010 0.000 0.286 15 S C 0.097 174.787 174.600 0.150 0.000 1.299 15 S CA -0.417 57.900 58.200 0.194 0.000 1.067 15 S CB 0.629 63.991 63.200 0.271 0.000 0.864 15 S HN 0.622 nan 8.310 nan 0.000 0.494 16 E N 2.763 123.022 120.200 0.099 0.000 2.217 16 E HA 0.248 4.604 4.350 0.010 0.000 0.279 16 E C -0.940 175.679 176.600 0.032 0.000 1.068 16 E CA -0.165 56.270 56.400 0.058 0.000 0.882 16 E CB 0.304 30.025 29.700 0.035 0.000 1.039 16 E HN 0.461 nan 8.360 nan 0.000 0.418 17 I N 5.847 126.431 120.570 0.023 0.000 2.362 17 I HA 0.327 4.503 4.170 0.010 0.000 0.289 17 I C -0.326 175.764 176.117 -0.046 0.000 0.994 17 I CA -0.634 60.657 61.300 -0.016 0.000 1.158 17 I CB 1.279 39.289 38.000 0.018 0.000 1.315 17 I HN 0.440 nan 8.210 nan 0.000 0.451 18 K N 4.735 125.084 120.400 -0.084 0.000 2.508 18 K HA 0.515 4.840 4.320 0.010 0.000 0.260 18 K C -1.168 175.351 176.600 -0.135 0.000 0.949 18 K CA -0.918 55.313 56.287 -0.092 0.000 0.834 18 K CB 2.522 34.978 32.500 -0.073 0.000 1.365 18 K HN 0.476 nan 8.250 nan 0.000 0.437 19 E N 2.100 122.227 120.200 -0.121 0.000 2.289 19 E HA 0.112 4.467 4.350 0.010 0.000 0.278 19 E C -0.664 175.860 176.600 -0.127 0.000 1.032 19 E CA -0.307 56.008 56.400 -0.142 0.000 0.854 19 E CB 1.003 30.638 29.700 -0.109 0.000 1.046 19 E HN 0.694 nan 8.360 nan 0.000 0.409 20 T N 0.855 115.318 114.554 -0.151 0.000 2.870 20 T HA 0.177 4.532 4.350 0.010 0.000 0.277 20 T C 0.969 175.605 174.700 -0.106 0.000 1.000 20 T CA -0.724 61.303 62.100 -0.121 0.000 0.982 20 T CB 1.212 70.001 68.868 -0.132 0.000 1.249 20 T HN 0.459 nan 8.240 nan 0.000 0.589 21 E N 0.277 120.427 120.200 -0.083 0.000 2.153 21 E HA -0.096 4.260 4.350 0.010 0.000 0.194 21 E C 1.997 178.553 176.600 -0.073 0.000 0.988 21 E CA 2.269 58.630 56.400 -0.066 0.000 0.811 21 E CB -0.628 29.043 29.700 -0.049 0.000 0.746 21 E HN 0.862 nan 8.360 nan 0.000 0.466 22 T N -4.601 109.896 114.554 -0.095 0.000 3.023 22 T HA 0.485 4.840 4.350 0.010 0.000 0.249 22 T C 1.047 175.653 174.700 -0.158 0.000 1.050 22 T CA 0.305 62.344 62.100 -0.101 0.000 1.088 22 T CB 0.860 69.677 68.868 -0.084 0.000 0.946 22 T HN 0.192 nan 8.240 nan 0.000 0.480 23 G N 1.135 109.801 108.800 -0.222 0.000 2.725 23 G HA2 0.468 4.434 3.960 0.010 0.000 0.098 23 G HA3 0.468 4.434 3.960 0.010 0.000 0.098 23 G C -1.858 172.765 174.900 -0.460 0.000 1.188 23 G CA -0.624 44.254 45.100 -0.369 0.000 1.237 23 G HN 0.218 nan 8.290 nan 0.000 0.596 24 I N 1.349 121.470 120.570 -0.747 0.000 2.465 24 I HA 0.517 4.693 4.170 0.010 0.000 0.291 24 I C -0.850 174.935 176.117 -0.552 0.000 1.014 24 I CA -0.534 60.338 61.300 -0.714 0.000 1.093 24 I CB 1.513 38.880 38.000 -1.055 0.000 1.267 24 I HN 0.515 nan 8.210 nan 0.000 0.431 25 E N 4.556 124.556 120.200 -0.332 0.000 2.165 25 E HA 0.525 4.881 4.350 0.010 0.000 0.266 25 E C -1.266 175.222 176.600 -0.186 0.000 0.889 25 E CA -0.508 55.753 56.400 -0.231 0.000 0.756 25 E CB 2.569 32.174 29.700 -0.158 0.000 1.131 25 E HN 0.272 nan 8.360 nan 0.000 0.411 26 V N 3.373 123.169 119.914 -0.197 0.000 2.384 26 V HA 0.224 4.349 4.120 0.010 0.000 0.287 26 V C 0.321 176.376 176.094 -0.066 0.000 1.020 26 V CA -0.716 61.492 62.300 -0.154 0.000 0.850 26 V CB 1.330 32.954 31.823 -0.333 0.000 0.987 26 V HN 0.766 nan 8.190 nan 0.000 0.436 27 S N 4.444 120.147 115.700 0.005 0.000 2.624 27 S HA 0.691 5.167 4.470 0.010 0.000 0.263 27 S C 0.358 175.020 174.600 0.103 0.000 1.287 27 S CA -0.093 58.131 58.200 0.041 0.000 0.990 27 S CB 1.249 64.474 63.200 0.043 0.000 0.950 27 S HN 1.317 nan 8.310 nan 0.000 0.561 28 A N 0.848 123.729 122.820 0.101 0.000 2.477 28 A HA 0.649 4.975 4.320 0.010 0.000 0.246 28 A C 0.781 178.445 177.584 0.133 0.000 1.078 28 A CA 0.218 52.334 52.037 0.131 0.000 0.770 28 A CB -0.631 18.428 19.000 0.098 0.000 1.011 28 A HN 1.553 nan 8.150 nan 0.000 0.494 29 G N 0.763 109.656 108.800 0.156 0.000 2.664 29 G HA2 0.588 4.553 3.960 0.010 0.000 0.303 29 G HA3 0.588 4.553 3.960 0.010 0.000 0.303 29 G C -1.377 173.601 174.900 0.129 0.000 1.243 29 G CA -0.583 44.606 45.100 0.149 0.000 0.826 29 G HN 0.677 nan 8.290 nan 0.000 0.498 30 E N -0.668 119.617 120.200 0.142 0.000 2.272 30 E HA 0.460 4.816 4.350 0.010 0.000 0.269 30 E C -1.554 175.106 176.600 0.100 0.000 0.877 30 E CA -0.735 55.707 56.400 0.070 0.000 0.755 30 E CB 3.007 32.712 29.700 0.009 0.000 1.192 30 E HN 0.311 nan 8.360 nan 0.000 0.422 31 L N 3.791 125.041 121.223 0.045 0.000 2.275 31 L HA 0.279 4.624 4.340 0.010 0.000 0.288 31 L C -0.985 175.867 176.870 -0.030 0.000 1.046 31 L CA -0.056 54.848 54.840 0.107 0.000 0.805 31 L CB 0.362 42.527 42.059 0.176 0.000 1.193 31 L HN 0.535 nan 8.230 nan 0.000 0.426 32 H N 4.530 123.432 119.070 -0.279 0.000 2.492 32 H HA 0.307 4.869 4.556 0.010 0.000 0.345 32 H C -0.895 174.092 175.328 -0.569 0.000 1.136 32 H CA -0.848 54.883 56.048 -0.528 0.000 1.202 32 H CB 2.099 31.164 29.762 -1.161 0.000 1.524 32 H HN 0.483 nan 8.280 nan 0.000 0.506 33 K N 2.583 122.651 120.400 -0.554 0.000 2.414 33 K HA 0.301 4.626 4.320 0.010 0.000 0.251 33 K C 0.603 176.940 176.600 -0.438 0.000 1.037 33 K CA 0.067 55.753 56.287 -1.001 0.000 0.980 33 K CB 0.389 31.952 32.500 -1.562 0.000 1.280 33 K HN 0.959 nan 8.250 nan 0.000 0.451 34 G N 4.042 112.725 108.800 -0.194 0.000 2.611 34 G HA2 -0.354 3.612 3.960 0.010 0.000 0.301 34 G HA3 -0.354 3.612 3.960 0.010 0.000 0.301 34 G C 0.436 175.380 174.900 0.073 0.000 1.233 34 G CA 0.553 45.661 45.100 0.013 0.000 0.993 34 G HN 0.699 nan 8.290 nan 0.000 0.553 35 D N 0.377 120.788 120.400 0.019 0.000 2.301 35 D HA 0.066 4.712 4.640 0.010 0.000 0.206 35 D C 2.266 178.552 176.300 -0.023 0.000 0.979 35 D CA 1.175 55.191 54.000 0.026 0.000 0.874 35 D CB -0.109 40.693 40.800 0.004 0.000 0.968 35 D HN 0.639 nan 8.370 nan 0.000 0.510 36 E N 1.092 121.249 120.200 -0.073 0.000 2.017 36 E HA -0.144 4.212 4.350 0.010 0.000 0.193 36 E C 0.067 176.567 176.600 -0.167 0.000 0.997 36 E CA 0.888 57.225 56.400 -0.106 0.000 0.804 36 E CB 0.070 29.710 29.700 -0.100 0.000 0.757 36 E HN 0.344 nan 8.360 nan 0.000 0.448 37 E N 0.186 120.235 120.200 -0.251 0.000 2.266 37 E HA 0.524 4.879 4.350 0.010 0.000 0.268 37 E C -1.133 175.095 176.600 -0.619 0.000 0.879 37 E CA -0.950 55.193 56.400 -0.428 0.000 0.762 37 E CB 2.426 31.878 29.700 -0.414 0.000 1.199 37 E HN -0.008 nan 8.360 nan 0.000 0.422 38 V N 2.448 121.870 119.914 -0.820 0.000 2.604 38 V HA 0.529 4.655 4.120 0.010 0.000 0.305 38 V C -1.108 174.433 176.094 -0.921 0.000 1.043 38 V CA -0.750 61.059 62.300 -0.818 0.000 0.888 38 V CB 0.872 32.312 31.823 -0.639 0.000 0.995 38 V HN 0.598 nan 8.190 nan 0.000 0.429 39 F N 4.496 124.316 119.950 -0.217 0.000 2.556 39 F HA 0.627 5.159 4.527 0.009 0.000 0.314 39 F C -2.402 173.331 175.800 -0.112 0.000 1.106 39 F CA -2.562 55.367 58.000 -0.119 0.000 0.911 39 F CB 2.315 41.277 39.000 -0.064 0.000 1.190 39 F HN 0.275 nan 8.300 nan 0.000 0.448 40 P HA 0.227 nan 4.420 nan 0.000 0.276 40 P C -0.945 176.383 177.300 0.047 0.000 1.230 40 P CA -0.160 62.968 63.100 0.048 0.000 0.776 40 P CB 1.752 33.475 31.700 0.037 0.000 0.888 41 V N 3.699 123.648 119.914 0.059 0.000 2.444 41 V HA 0.212 4.338 4.120 0.010 0.000 0.294 41 V C 0.573 176.768 176.094 0.168 0.000 1.022 41 V CA -0.668 61.668 62.300 0.060 0.000 0.850 41 V CB 1.420 33.277 31.823 0.057 0.000 0.992 41 V HN 0.505 nan 8.190 nan 0.000 0.426 42 E N 2.968 123.288 120.200 0.200 0.000 2.392 42 E HA 0.187 4.543 4.350 0.010 0.000 0.259 42 E C 0.209 177.021 176.600 0.354 0.000 1.108 42 E CA -0.335 56.210 56.400 0.241 0.000 0.916 42 E CB 0.982 30.810 29.700 0.213 0.000 0.989 42 E HN 0.818 nan 8.360 nan 0.000 0.432 43 E N 1.211 121.531 120.200 0.201 0.000 2.392 43 E HA 0.217 4.573 4.350 0.010 0.000 0.259 43 E C -1.018 175.600 176.600 0.029 0.000 1.108 43 E CA -0.315 56.153 56.400 0.113 0.000 0.916 43 E CB 1.249 30.984 29.700 0.057 0.000 0.989 43 E HN 0.161 nan 8.360 nan 0.000 0.432 44 V N 1.515 121.339 119.914 -0.149 0.000 3.077 44 V HA 0.451 4.577 4.120 0.010 0.000 0.299 44 V C -1.395 174.578 176.094 -0.201 0.000 1.276 44 V CA 0.069 62.221 62.300 -0.247 0.000 0.993 44 V CB 2.462 33.860 31.823 -0.708 0.000 1.076 44 V HN 0.984 nan 8.190 nan 0.000 0.434 45 S N 4.438 120.086 115.700 -0.087 0.000 2.550 45 S HA 0.939 5.415 4.470 0.010 0.000 0.270 45 S C -1.225 173.404 174.600 0.049 0.000 1.145 45 S CA -0.648 57.489 58.200 -0.105 0.000 0.852 45 S CB 2.028 65.153 63.200 -0.126 0.000 1.119 45 S HN 1.723 nan 8.310 nan 0.000 0.465 46 F N -1.033 118.826 119.950 -0.151 0.000 2.678 46 F HA 0.697 5.228 4.527 0.007 0.000 0.308 46 F C -1.313 174.375 175.800 -0.186 0.000 1.118 46 F CA -1.022 56.894 58.000 -0.140 0.000 0.959 46 F CB 0.608 39.530 39.000 -0.129 0.000 1.305 46 F HN 0.410 nan 8.300 nan 0.000 0.443 47 D N 2.520 122.912 120.400 -0.014 0.000 2.345 47 D HA 0.283 4.928 4.640 0.010 0.000 0.247 47 D C -0.070 176.094 176.300 -0.227 0.000 1.108 47 D CA 0.092 54.020 54.000 -0.121 0.000 0.894 47 D CB 2.057 42.839 40.800 -0.029 0.000 1.203 47 D HN 0.626 nan 8.370 nan 0.000 0.430 48 L N 2.395 123.431 121.223 -0.311 0.000 2.598 48 L HA 0.120 4.466 4.340 0.010 0.000 0.241 48 L C 0.327 177.128 176.870 -0.114 0.000 1.244 48 L CA -0.186 54.400 54.840 -0.422 0.000 1.198 48 L CB -0.317 41.556 42.059 -0.309 0.000 1.448 48 L HN 0.107 nan 8.230 nan 0.000 0.406 49 T N 2.496 117.068 114.554 0.030 0.000 2.814 49 T HA 0.231 4.587 4.350 0.010 0.000 0.297 49 T C -2.107 172.718 174.700 0.207 0.000 0.956 49 T CA -0.895 61.290 62.100 0.141 0.000 1.123 49 T CB 0.669 69.636 68.868 0.166 0.000 0.902 49 T HN 0.204 nan 8.240 nan 0.000 0.528 50 P HA 0.399 nan 4.420 nan 0.000 0.278 50 P C -0.717 176.668 177.300 0.142 0.000 1.258 50 P CA -0.571 62.608 63.100 0.132 0.000 0.811 50 P CB 0.909 32.675 31.700 0.111 0.000 1.063 51 D N -0.776 119.717 120.400 0.155 0.000 2.217 51 D HA 0.148 4.794 4.640 0.010 0.000 0.248 51 D C 0.578 176.949 176.300 0.119 0.000 1.008 51 D CA -0.279 53.840 54.000 0.200 0.000 0.914 51 D CB 0.847 41.864 40.800 0.362 0.000 1.182 51 D HN 0.128 nan 8.370 nan 0.000 0.451 52 D N 0.105 120.550 120.400 0.075 0.000 2.178 52 D HA -0.054 4.592 4.640 0.010 0.000 0.202 52 D C 1.128 177.402 176.300 -0.043 0.000 0.974 52 D CA 1.322 55.333 54.000 0.018 0.000 0.841 52 D CB 0.434 41.236 40.800 0.003 0.000 0.953 52 D HN 0.365 nan 8.370 nan 0.000 0.478 53 T N -1.488 112.987 114.554 -0.132 0.000 3.044 53 T HA 0.114 4.470 4.350 0.010 0.000 0.237 53 T C -0.024 174.476 174.700 -0.333 0.000 1.001 53 T CA 0.287 62.164 62.100 -0.372 0.000 1.160 53 T CB 0.115 68.504 68.868 -0.797 0.000 0.889 53 T HN -0.048 nan 8.240 nan 0.000 0.442 54 Y N 1.025 121.394 120.300 0.116 0.000 2.534 54 Y HA 0.536 5.092 4.550 0.009 0.000 0.329 54 Y C -2.610 173.342 175.900 0.087 0.000 1.154 54 Y CA -3.170 55.000 58.100 0.118 0.000 1.192 54 Y CB 0.248 38.795 38.460 0.144 0.000 1.275 54 Y HN -0.068 nan 8.280 nan 0.000 0.491 55 P HA 0.253 nan 4.420 nan 0.000 0.281 55 P C -1.224 176.017 177.300 -0.098 0.000 1.249 55 P CA -0.355 62.714 63.100 -0.052 0.000 0.810 55 P CB 1.061 32.622 31.700 -0.232 0.000 1.008 56 V N 1.898 121.684 119.914 -0.213 0.000 2.417 56 V HA 0.285 4.411 4.120 0.010 0.000 0.291 56 V C 0.252 176.124 176.094 -0.371 0.000 1.024 56 V CA -0.586 61.493 62.300 -0.367 0.000 0.861 56 V CB 1.291 32.843 31.823 -0.450 0.000 0.985 56 V HN 0.506 nan 8.190 nan 0.000 0.436 57 E N 3.558 123.517 120.200 -0.403 0.000 2.200 57 E HA 0.440 4.796 4.350 0.010 0.000 0.283 57 E C -1.497 174.859 176.600 -0.406 0.000 1.015 57 E CA -0.317 55.919 56.400 -0.273 0.000 0.819 57 E CB 0.877 30.479 29.700 -0.163 0.000 1.081 57 E HN 0.623 nan 8.360 nan 0.000 0.397 61 Y N 5.066 125.554 120.300 0.313 0.000 2.341 61 Y HA 0.718 5.274 4.550 0.009 0.000 0.337 61 Y C -0.359 175.649 175.900 0.180 0.000 1.014 61 Y CA -0.829 57.422 58.100 0.252 0.000 1.111 61 Y CB 1.792 40.356 38.460 0.172 0.000 1.194 61 Y HN 0.527 nan 8.280 nan 0.000 0.462 62 L N 5.794 127.067 121.223 0.083 0.000 2.295 62 L HA 0.493 4.839 4.340 0.010 0.000 0.281 62 L C -0.768 175.861 176.870 -0.402 0.000 1.018 62 L CA -0.187 54.408 54.840 -0.408 0.000 0.841 62 L CB -0.106 41.613 42.059 -0.567 0.000 1.218 62 L HN 0.872 nan 8.230 nan 0.000 0.424 66 V N 3.571 123.454 119.914 -0.051 0.000 2.392 66 V HA -0.237 3.889 4.120 0.010 0.000 0.249 66 V C 2.301 178.385 176.094 -0.018 0.000 1.059 66 V CA 1.924 64.198 62.300 -0.043 0.000 1.051 66 V CB -0.218 31.586 31.823 -0.032 0.000 0.658 66 V HN 0.657 nan 8.190 nan 0.000 0.455 67 Q N -0.027 119.766 119.800 -0.012 0.000 2.062 67 Q HA -0.128 4.217 4.340 0.010 0.000 0.196 67 Q C 2.400 178.404 176.000 0.007 0.000 0.967 67 Q CA 1.980 57.783 55.803 -0.000 0.000 0.832 67 Q CB -0.234 28.504 28.738 -0.001 0.000 0.899 67 Q HN 0.818 nan 8.270 nan 0.000 0.442 68 T N -2.587 111.968 114.554 0.002 0.000 3.057 68 T HA 0.098 4.453 4.350 0.010 0.000 0.254 68 T C 0.666 175.378 174.700 0.020 0.000 1.094 68 T CA 0.031 62.137 62.100 0.011 0.000 1.088 68 T CB 0.370 69.242 68.868 0.007 0.000 0.934 68 T HN 0.028 nan 8.240 nan 0.000 0.497 69 K N -0.579 119.821 120.400 0.000 0.000 3.500 69 K HA -0.141 4.185 4.320 0.010 0.000 0.313 69 K C 0.088 176.662 176.600 -0.044 0.000 1.338 69 K CA 1.114 57.398 56.287 -0.004 0.000 0.963 69 K CB -1.765 30.824 32.500 0.148 0.000 1.267 69 K HN 0.565 nan 8.250 nan 0.000 0.448 70 K N 1.907 122.281 120.400 -0.043 0.000 2.383 70 K HA 0.252 4.577 4.320 0.010 0.000 0.286 70 K C -0.408 176.109 176.600 -0.139 0.000 1.051 70 K CA -0.158 56.097 56.287 -0.055 0.000 0.974 70 K CB 0.777 33.263 32.500 -0.024 0.000 0.968 70 K HN 0.007 nan 8.250 nan 0.000 0.475 71 V N 4.382 124.186 119.914 -0.183 0.000 2.394 71 V HA 0.403 4.529 4.120 0.010 0.000 0.282 71 V C -0.298 175.569 176.094 -0.378 0.000 1.031 71 V CA -0.526 61.581 62.300 -0.320 0.000 0.881 71 V CB 1.246 32.868 31.823 -0.335 0.000 0.982 71 V HN 0.868 nan 8.190 nan 0.000 0.451 72 S N 2.667 118.039 115.700 -0.547 0.000 2.634 72 S HA 0.666 5.142 4.470 0.010 0.000 0.296 72 S C -1.302 172.817 174.600 -0.802 0.000 1.104 72 S CA -0.699 57.185 58.200 -0.527 0.000 0.920 72 S CB 1.602 64.661 63.200 -0.234 0.000 1.111 72 S HN 0.634 nan 8.310 nan 0.000 0.493 73 W N 1.049 122.220 121.300 -0.214 0.000 2.496 73 W HA 0.665 5.330 4.660 0.009 0.000 0.327 73 W C 0.201 176.773 176.519 0.088 0.000 1.086 73 W CA -0.283 57.008 57.345 -0.090 0.000 1.222 73 W CB 1.358 30.821 29.460 0.005 0.000 1.304 73 W HN 0.413 nan 8.180 nan 0.000 0.547 74 S N 2.377 118.385 115.700 0.513 0.000 2.541 74 S HA 0.632 5.108 4.470 0.010 0.000 0.280 74 S C -1.793 173.004 174.600 0.328 0.000 1.112 74 S CA -0.690 57.803 58.200 0.489 0.000 0.925 74 S CB 1.484 65.092 63.200 0.680 0.000 1.067 74 S HN 0.353 nan 8.310 nan 0.000 0.479 75 L N 2.746 124.062 121.223 0.155 0.000 2.356 75 L HA 0.689 5.035 4.340 0.010 0.000 0.277 75 L C -0.718 176.142 176.870 -0.016 0.000 0.996 75 L CA -0.348 54.451 54.840 -0.068 0.000 0.822 75 L CB 1.194 43.093 42.059 -0.266 0.000 1.256 75 L HN 0.841 nan 8.230 nan 0.000 0.413 76 c N 5.637 124.200 118.600 -0.062 0.000 2.330 76 c HA 0.631 5.207 4.570 0.010 0.000 0.344 76 c C -0.271 173.703 174.090 -0.195 0.000 1.273 76 c CA -0.655 55.647 56.329 -0.045 0.000 1.879 76 c CB 0.165 42.722 42.510 0.078 0.000 2.376 76 c HN 0.955 nan 8.230 nan 0.000 0.534 77 K N 4.603 124.860 120.400 -0.239 0.000 2.502 77 K HA 0.707 5.033 4.320 0.010 0.000 0.254 77 K C -0.915 175.436 176.600 -0.414 0.000 0.947 77 K CA -0.183 55.824 56.287 -0.466 0.000 0.834 77 K CB 1.242 33.479 32.500 -0.439 0.000 1.112 77 K HN 0.887 nan 8.250 nan 0.000 0.427 78 A N 4.119 126.651 122.820 -0.480 0.000 2.355 78 A HA 0.504 4.830 4.320 0.010 0.000 0.317 78 A C -1.681 175.659 177.584 -0.406 0.000 1.094 78 A CA -0.658 51.186 52.037 -0.321 0.000 0.764 78 A CB 0.531 19.407 19.000 -0.207 0.000 1.230 78 A HN 0.708 nan 8.150 nan 0.000 0.448 79 Y N 2.102 122.294 120.300 -0.180 0.000 2.383 79 Y HA 0.332 4.887 4.550 0.008 0.000 0.344 79 Y C 0.406 176.192 175.900 -0.190 0.000 0.986 79 Y CA -0.285 57.720 58.100 -0.159 0.000 1.175 79 Y CB 1.126 39.488 38.460 -0.162 0.000 1.152 79 Y HN 0.468 nan 8.280 nan 0.000 0.511 80 L N 5.090 126.309 121.223 -0.008 0.000 2.391 80 L HA 0.095 4.440 4.340 0.010 0.000 0.249 80 L C 0.077 176.932 176.870 -0.026 0.000 1.308 80 L CA -0.033 54.800 54.840 -0.011 0.000 1.209 80 L CB -0.328 41.735 42.059 0.006 0.000 1.401 80 L HN 0.742 nan 8.230 nan 0.000 0.416 81 D N -0.321 119.957 120.400 -0.204 0.000 2.363 81 D HA 0.124 4.770 4.640 0.010 0.000 0.214 81 D C 1.297 177.537 176.300 -0.099 0.000 1.093 81 D CA 0.466 54.269 54.000 -0.329 0.000 0.837 81 D CB 0.913 41.197 40.800 -0.860 0.000 0.948 81 D HN 0.482 nan 8.370 nan 0.000 0.507 82 G N 0.428 109.208 108.800 -0.034 0.000 2.213 82 G HA2 -0.290 3.676 3.960 0.010 0.000 0.226 82 G HA3 -0.290 3.676 3.960 0.010 0.000 0.226 82 G C 0.913 175.816 174.900 0.006 0.000 0.992 82 G CA 0.231 45.332 45.100 0.000 0.000 0.632 82 G HN 0.408 nan 8.290 nan 0.000 0.511 83 E N -0.317 119.881 120.200 -0.003 0.000 2.441 83 E HA 0.316 4.671 4.350 0.010 0.000 0.212 83 E C 1.486 178.152 176.600 0.110 0.000 0.840 83 E CA 0.230 56.655 56.400 0.042 0.000 1.143 83 E CB 0.700 30.401 29.700 0.001 0.000 1.153 83 E HN 0.471 nan 8.360 nan 0.000 0.539 84 G N 1.032 109.856 108.800 0.040 0.000 2.403 84 G HA2 0.369 4.335 3.960 0.010 0.000 0.259 84 G HA3 0.369 4.335 3.960 0.010 0.000 0.259 84 G C -0.783 174.194 174.900 0.129 0.000 1.244 84 G CA 0.119 45.235 45.100 0.026 0.000 0.849 84 G HN 0.168 nan 8.290 nan 0.000 0.532 85 Y N -1.418 118.849 120.300 -0.054 0.000 2.641 85 Y HA 0.568 5.125 4.550 0.011 0.000 0.333 85 Y C -0.980 174.893 175.900 -0.046 0.000 1.174 85 Y CA -1.819 56.250 58.100 -0.051 0.000 1.057 85 Y CB 0.449 38.887 38.460 -0.037 0.000 1.322 85 Y HN 0.515 nan 8.280 nan 0.000 0.457 86 c N 2.430 121.047 118.600 0.029 0.000 2.319 86 c HA 0.724 5.299 4.570 0.010 0.000 0.335 86 c C -0.864 173.301 174.090 0.125 0.000 1.274 86 c CA 0.179 56.499 56.329 -0.015 0.000 1.806 86 c CB 0.265 42.770 42.510 -0.010 0.000 2.329 86 c HN 0.768 nan 8.230 nan 0.000 0.524 87 D N 0.892 121.339 120.400 0.079 0.000 2.937 87 D HA 0.200 4.846 4.640 0.010 0.000 0.215 87 D C -1.158 175.099 176.300 -0.071 0.000 1.274 87 D CA -0.442 53.608 54.000 0.084 0.000 0.869 87 D CB 0.719 41.628 40.800 0.180 0.000 1.675 87 D HN 0.496 nan 8.370 nan 0.000 0.538 88 Y N 3.186 123.225 120.300 -0.435 0.000 2.677 88 Y HA 0.131 4.686 4.550 0.009 0.000 0.335 88 Y C 0.803 176.464 175.900 -0.399 0.000 1.162 88 Y CA 0.777 58.400 58.100 -0.796 0.000 1.483 88 Y CB 0.798 38.648 38.460 -1.017 0.000 1.209 88 Y HN 0.378 nan 8.280 nan 0.000 0.528 89 Q N 4.452 123.755 119.800 -0.828 0.000 2.352 89 Q HA 0.197 4.542 4.340 0.010 0.000 0.212 89 Q C 1.003 176.521 176.000 -0.803 0.000 0.888 89 Q CA 0.538 55.964 55.803 -0.628 0.000 0.934 89 Q CB 0.524 29.041 28.738 -0.368 0.000 1.093 89 Q HN 0.910 nan 8.270 nan 0.000 0.523 90 G N 2.330 110.287 108.800 -1.404 0.000 2.683 90 G HA2 0.082 4.048 3.960 0.010 0.000 0.260 90 G HA3 0.082 4.048 3.960 0.010 0.000 0.260 90 G C 0.422 174.937 174.900 -0.642 0.000 1.238 90 G CA -0.197 44.323 45.100 -0.966 0.000 0.934 90 G HN 0.367 nan 8.290 nan 0.000 0.534 91 N N -1.651 116.870 118.700 -0.298 0.000 2.203 91 N HA 0.104 4.850 4.740 0.010 0.000 0.207 91 N C 0.250 175.729 175.510 -0.052 0.000 1.130 91 N CA -0.120 52.840 53.050 -0.150 0.000 0.861 91 N CB 0.682 39.096 38.487 -0.121 0.000 1.005 91 N HN 0.584 nan 8.380 nan 0.000 0.507 92 E N 0.375 120.582 120.200 0.012 0.000 2.254 92 E HA 0.218 4.573 4.350 0.010 0.000 0.261 92 E C -0.563 176.064 176.600 0.046 0.000 1.051 92 E CA -1.048 55.373 56.400 0.035 0.000 0.902 92 E CB 1.594 31.337 29.700 0.073 0.000 1.168 92 E HN 0.096 nan 8.360 nan 0.000 0.423 93 R N 2.005 122.475 120.500 -0.049 0.000 2.291 93 R HA 0.068 4.414 4.340 0.010 0.000 0.333 93 R C -0.709 175.451 176.300 -0.234 0.000 1.082 93 R CA -0.427 55.595 56.100 -0.130 0.000 0.948 93 R CB -0.052 30.141 30.300 -0.178 0.000 1.009 93 R HN 0.296 nan 8.270 nan 0.000 0.460 94 L N 6.991 128.047 121.223 -0.278 0.000 2.500 94 L HA 0.116 4.462 4.340 0.010 0.000 0.272 94 L C -0.198 176.444 176.870 -0.380 0.000 1.149 94 L CA 0.384 54.967 54.840 -0.428 0.000 0.897 94 L CB 0.291 42.063 42.059 -0.478 0.000 1.178 94 L HN 0.536 nan 8.230 nan 0.000 0.473 98 P HA 0.048 nan 4.420 nan 0.000 0.233 98 P C -0.051 177.492 177.300 0.404 0.000 1.167 98 P CA 0.577 63.934 63.100 0.428 0.000 0.770 98 P CB 1.056 33.025 31.700 0.449 0.000 0.837 99 V N -0.156 119.962 119.914 0.341 0.000 2.483 99 V HA 0.437 4.563 4.120 0.010 0.000 0.297 99 V C -0.314 175.939 176.094 0.265 0.000 1.027 99 V CA -0.500 61.968 62.300 0.281 0.000 0.855 99 V CB 1.850 33.826 31.823 0.255 0.000 0.995 99 V HN -0.041 nan 8.190 nan 0.000 0.424 100 S N 4.228 120.088 115.700 0.267 0.000 2.746 100 S HA 0.732 5.208 4.470 0.010 0.000 0.273 100 S C -1.149 173.557 174.600 0.176 0.000 1.172 100 S CA -0.330 58.003 58.200 0.222 0.000 1.116 100 S CB 1.023 64.397 63.200 0.289 0.000 1.057 100 S HN 0.496 nan 8.310 nan 0.000 0.483 101 V N 4.183 124.197 119.914 0.167 0.000 2.638 101 V HA 0.550 4.675 4.120 0.010 0.000 0.306 101 V C -0.079 176.085 176.094 0.116 0.000 1.052 101 V CA -0.705 61.678 62.300 0.139 0.000 0.885 101 V CB 2.235 34.139 31.823 0.134 0.000 0.999 101 V HN 0.782 nan 8.190 nan 0.000 0.424 102 T N 4.078 118.646 114.554 0.024 0.000 2.749 102 T HA 0.517 4.873 4.350 0.010 0.000 0.287 102 T C -0.265 174.302 174.700 -0.222 0.000 0.970 102 T CA -0.306 61.700 62.100 -0.157 0.000 0.980 102 T CB 1.280 69.975 68.868 -0.289 0.000 0.924 102 T HN 0.373 nan 8.240 nan 0.000 0.456 103 V N 5.021 124.829 119.914 -0.176 0.000 2.347 103 V HA 0.448 4.574 4.120 0.010 0.000 0.280 103 V C -0.360 175.618 176.094 -0.192 0.000 1.021 103 V CA -0.870 61.390 62.300 -0.067 0.000 0.847 103 V CB 0.216 32.118 31.823 0.132 0.000 0.990 103 V HN 0.731 nan 8.190 nan 0.000 0.444 104 F N 5.715 125.714 119.950 0.081 0.000 2.371 104 F HA 0.382 4.915 4.527 0.010 0.000 0.329 104 F C -0.990 174.849 175.800 0.065 0.000 1.107 104 F CA -1.956 56.086 58.000 0.070 0.000 1.137 104 F CB 0.605 39.637 39.000 0.054 0.000 1.214 104 F HN 0.333 nan 8.300 nan 0.000 0.536 105 P HA -0.236 nan 4.420 nan 0.000 0.217 105 P C 0.896 178.268 177.300 0.120 0.000 1.151 105 P CA 1.704 64.891 63.100 0.147 0.000 0.849 105 P CB -0.034 31.734 31.700 0.113 0.000 0.787 106 N N -1.530 117.248 118.700 0.129 0.000 2.461 106 N HA 0.035 4.780 4.740 0.010 0.000 0.188 106 N C 1.214 176.775 175.510 0.086 0.000 1.134 106 N CA 1.069 54.170 53.050 0.086 0.000 0.878 106 N CB -0.798 37.723 38.487 0.058 0.000 0.972 106 N HN 0.239 nan 8.380 nan 0.000 0.456 107 G N -1.191 107.680 108.800 0.118 0.000 2.195 107 G HA2 -0.240 3.726 3.960 0.010 0.000 0.224 107 G HA3 -0.240 3.726 3.960 0.010 0.000 0.224 107 G C -0.070 174.899 174.900 0.115 0.000 0.990 107 G CA 0.170 45.328 45.100 0.097 0.000 0.639 107 G HN 0.439 nan 8.290 nan 0.000 0.514 108 T N 2.068 116.721 114.554 0.165 0.000 2.853 108 T HA 0.464 4.820 4.350 0.010 0.000 0.298 108 T C 0.602 175.469 174.700 0.278 0.000 0.978 108 T CA 0.287 62.498 62.100 0.185 0.000 1.152 108 T CB 0.735 69.689 68.868 0.144 0.000 0.914 108 T HN 0.443 nan 8.240 nan 0.000 0.539 109 R N 2.714 123.320 120.500 0.176 0.000 2.338 109 R HA 0.485 4.831 4.340 0.010 0.000 0.317 109 R C -0.191 176.208 176.300 0.166 0.000 0.968 109 R CA -0.572 55.617 56.100 0.149 0.000 0.849 109 R CB 1.569 31.905 30.300 0.060 0.000 1.128 109 R HN 0.633 nan 8.270 nan 0.000 0.448 110 E N 1.149 121.467 120.200 0.196 0.000 2.260 110 E HA 0.564 4.919 4.350 0.010 0.000 0.266 110 E C -0.553 176.122 176.600 0.126 0.000 0.887 110 E CA -0.620 55.889 56.400 0.183 0.000 0.777 110 E CB 2.297 32.184 29.700 0.311 0.000 1.205 110 E HN 0.813 nan 8.360 nan 0.000 0.414 111 G N 1.381 110.232 108.800 0.085 0.000 2.360 111 G HA2 0.300 4.266 3.960 0.010 0.000 0.276 111 G HA3 0.300 4.266 3.960 0.010 0.000 0.276 111 G C -1.188 173.727 174.900 0.024 0.000 1.256 111 G CA -0.565 44.581 45.100 0.077 0.000 0.890 111 G HN 0.342 nan 8.290 nan 0.000 0.486 112 T N 0.199 114.767 114.554 0.023 0.000 2.933 112 T HA 0.635 4.991 4.350 0.010 0.000 0.305 112 T C -0.870 173.781 174.700 -0.082 0.000 1.092 112 T CA -0.268 61.765 62.100 -0.112 0.000 1.008 112 T CB 1.871 70.578 68.868 -0.270 0.000 1.102 112 T HN 0.540 nan 8.240 nan 0.000 0.469 113 I N 2.547 123.005 120.570 -0.186 0.000 2.355 113 I HA 0.416 4.591 4.170 0.010 0.000 0.288 113 I C -1.022 174.959 176.117 -0.226 0.000 0.999 113 I CA -0.680 60.568 61.300 -0.086 0.000 1.163 113 I CB 0.946 38.907 38.000 -0.066 0.000 1.316 113 I HN 0.531 nan 8.210 nan 0.000 0.454 114 F N 6.928 126.832 119.950 -0.076 0.000 2.411 114 F HA 0.409 4.941 4.527 0.009 0.000 0.355 114 F C -0.026 175.586 175.800 -0.314 0.000 1.117 114 F CA -0.363 57.473 58.000 -0.273 0.000 1.139 114 F CB 0.899 39.683 39.000 -0.361 0.000 1.120 114 F HN 0.168 nan 8.300 nan 0.000 0.493 115 L N 5.732 126.834 121.223 -0.201 0.000 2.301 115 L HA 0.346 4.691 4.340 0.010 0.000 0.278 115 L C -1.087 175.706 176.870 -0.128 0.000 1.022 115 L CA -0.827 53.959 54.840 -0.091 0.000 0.854 115 L CB 0.365 42.405 42.059 -0.033 0.000 1.226 115 L HN 0.497 nan 8.230 nan 0.000 0.429 116 Y N 1.943 122.363 120.300 0.199 0.000 2.336 116 Y HA 0.277 4.832 4.550 0.009 0.000 0.335 116 Y C 0.732 176.748 175.900 0.193 0.000 1.046 116 Y CA -0.581 57.638 58.100 0.197 0.000 1.198 116 Y CB 0.809 39.407 38.460 0.230 0.000 1.182 116 Y HN 0.537 nan 8.280 nan 0.000 0.502 117 E N 2.165 122.484 120.200 0.200 0.000 2.339 117 E HA 0.469 4.825 4.350 0.010 0.000 0.262 117 E C -1.258 175.129 176.600 -0.355 0.000 0.934 117 E CA -1.569 54.797 56.400 -0.057 0.000 0.802 117 E CB 1.466 31.123 29.700 -0.072 0.000 1.275 117 E HN 0.505 nan 8.360 nan 0.000 0.427 118 K N 0.785 120.635 120.400 -0.916 0.000 2.355 118 K HA 0.142 4.468 4.320 0.010 0.000 0.270 118 K C -0.390 176.004 176.600 -0.343 0.000 1.003 118 K CA -0.338 55.379 56.287 -0.951 0.000 0.957 118 K CB 0.668 32.530 32.500 -1.063 0.000 0.939 118 K HN 0.413 nan 8.250 nan 0.000 0.482 119 E N 1.739 121.825 120.200 -0.190 0.000 2.398 119 E HA -0.018 4.338 4.350 0.010 0.000 0.263 119 E C -0.564 175.978 176.600 -0.097 0.000 1.046 119 E CA -0.359 55.991 56.400 -0.084 0.000 0.908 119 E CB 0.557 30.241 29.700 -0.028 0.000 0.963 119 E HN 0.463 nan 8.360 nan 0.000 0.431 120 D N 1.507 121.868 120.400 -0.066 0.000 2.455 120 D HA 0.042 4.688 4.640 0.010 0.000 0.241 120 D C 0.619 176.890 176.300 -0.048 0.000 1.138 120 D CA 0.419 54.383 54.000 -0.061 0.000 0.877 120 D CB 0.544 41.319 40.800 -0.042 0.000 1.187 120 D HN 0.415 nan 8.370 nan 0.000 0.451 121 R N 0.000 120.470 120.500 -0.050 0.000 2.786 121 R HA 0.000 4.346 4.340 0.010 0.000 0.208 121 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 121 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535