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 3mum_1_P DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDI 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 175.939 176.300 -0.602 0.000 0.893 7 R CA 0.000 55.989 56.100 -0.184 0.000 0.921 7 R CB 0.000 30.296 30.300 -0.008 0.000 0.687 8 P HA 0.076 nan 4.420 nan 0.000 0.266 8 P C -0.908 175.985 177.300 -0.678 0.000 1.195 8 P CA 0.492 62.776 63.100 -1.360 0.000 0.768 8 P CB 0.449 31.717 31.700 -0.721 0.000 0.838 9 N N 0.381 118.788 118.700 -0.489 0.000 2.972 9 N HA 0.139 4.879 4.740 0.000 0.000 0.262 9 N C 0.496 175.954 175.510 -0.086 0.000 1.478 9 N CA -0.435 52.513 53.050 -0.170 0.000 0.841 9 N CB 0.829 39.319 38.487 0.005 0.000 1.512 9 N HN 0.350 nan 8.380 nan 0.000 0.548 10 H N 0.107 119.220 119.070 0.070 0.000 2.306 10 H HA 0.085 4.642 4.556 0.000 0.000 0.307 10 H C 0.142 175.584 175.328 0.191 0.000 1.061 10 H CA 1.153 57.266 56.048 0.109 0.000 1.359 10 H CB -0.011 29.808 29.762 0.094 0.000 1.407 10 H HN 0.392 nan 8.280 nan 0.000 0.517 11 T N 3.632 118.374 114.554 0.314 0.000 2.901 11 T HA 0.149 4.499 4.350 0.000 0.000 0.301 11 T C 0.641 175.509 174.700 0.279 0.000 1.012 11 T CA -0.212 62.059 62.100 0.285 0.000 1.135 11 T CB 0.868 69.877 68.868 0.235 0.000 0.936 11 T HN 0.031 nan 8.240 nan 0.000 0.539 12 I N 3.228 123.936 120.570 0.229 0.000 2.331 12 I HA 0.224 4.394 4.170 0.000 0.000 0.292 12 I C -0.318 175.835 176.117 0.059 0.000 0.998 12 I CA -0.821 60.541 61.300 0.104 0.000 1.267 12 I CB 0.931 38.914 38.000 -0.028 0.000 1.386 12 I HN 0.676 nan 8.210 nan 0.000 0.476 13 Y N 7.749 127.995 120.300 -0.090 0.000 2.369 13 Y HA 0.550 5.100 4.550 0.000 0.000 0.337 13 Y C -0.399 175.337 175.900 -0.273 0.000 0.961 13 Y CA -0.495 57.455 58.100 -0.251 0.000 1.186 13 Y CB 0.787 39.179 38.460 -0.113 0.000 1.139 13 Y HN 0.404 nan 8.280 nan 0.000 0.494 14 I N 5.927 126.023 120.570 -0.791 0.000 2.437 14 I HA 0.371 4.541 4.170 0.000 0.000 0.298 14 I C -0.427 175.230 176.117 -0.767 0.000 0.984 14 I CA -0.623 60.321 61.300 -0.594 0.000 1.214 14 I CB 1.595 39.339 38.000 -0.427 0.000 1.365 14 I HN 0.655 nan 8.210 nan 0.000 0.469 15 N N 3.101 121.545 118.700 -0.426 0.000 2.455 15 N HA 0.331 5.071 4.740 0.000 0.000 0.278 15 N C -0.239 175.200 175.510 -0.117 0.000 1.291 15 N CA -0.562 52.309 53.050 -0.298 0.000 0.780 15 N CB 1.239 39.655 38.487 -0.118 0.000 1.520 15 N HN 0.537 nan 8.380 nan 0.000 0.486 16 N N -0.208 118.455 118.700 -0.062 0.000 2.747 16 N HA -0.170 4.570 4.740 0.000 0.000 0.249 16 N C -1.418 174.101 175.510 0.016 0.000 1.107 16 N CA 0.737 53.782 53.050 -0.008 0.000 0.707 16 N CB -1.364 37.131 38.487 0.013 0.000 1.054 16 N HN 0.497 nan 8.380 nan 0.000 0.555 17 L N -0.233 120.986 121.223 -0.006 0.000 2.456 17 L HA 0.285 4.625 4.340 0.000 0.000 0.257 17 L C 1.171 178.077 176.870 0.060 0.000 1.162 17 L CA -0.729 54.143 54.840 0.054 0.000 0.808 17 L CB 0.323 42.387 42.059 0.008 0.000 1.136 17 L HN 0.225 nan 8.230 nan 0.000 0.466 18 N N 0.990 119.754 118.700 0.107 0.000 2.431 18 N HA -0.014 4.726 4.740 0.000 0.000 0.265 18 N C 0.523 176.019 175.510 -0.024 0.000 1.184 18 N CA 0.316 53.388 53.050 0.037 0.000 0.943 18 N CB 0.874 39.378 38.487 0.028 0.000 1.080 18 N HN 0.546 nan 8.380 nan 0.000 0.477 19 E N 2.568 122.754 120.200 -0.023 0.000 2.285 19 E HA -0.085 4.265 4.350 0.000 0.000 0.194 19 E C 0.918 177.487 176.600 -0.051 0.000 0.997 19 E CA 0.780 57.162 56.400 -0.030 0.000 0.845 19 E CB 0.290 29.981 29.700 -0.016 0.000 0.782 19 E HN 0.590 nan 8.360 nan 0.000 0.491 20 K N 0.495 120.855 120.400 -0.066 0.000 2.280 20 K HA -0.061 4.259 4.320 0.000 0.000 0.202 20 K C 0.465 176.995 176.600 -0.118 0.000 1.047 20 K CA 0.420 56.661 56.287 -0.077 0.000 0.942 20 K CB 0.135 32.592 32.500 -0.072 0.000 0.739 20 K HN 0.054 nan 8.250 nan 0.000 0.457 21 I N 2.781 123.241 120.570 -0.183 0.000 2.533 21 I HA -0.010 4.160 4.170 0.000 0.000 0.284 21 I C 0.590 176.638 176.117 -0.115 0.000 1.109 21 I CA -0.023 61.130 61.300 -0.244 0.000 1.412 21 I CB 0.234 37.970 38.000 -0.439 0.000 1.396 21 I HN 0.031 nan 8.210 nan 0.000 0.543 22 K N 4.923 125.275 120.400 -0.081 0.000 2.397 22 K HA -0.043 4.277 4.320 0.000 0.000 0.265 22 K C 1.243 177.837 176.600 -0.011 0.000 0.982 22 K CA -0.091 56.176 56.287 -0.033 0.000 0.931 22 K CB 1.017 33.506 32.500 -0.018 0.000 0.943 22 K HN 0.470 nan 8.250 nan 0.000 0.501 23 K N 1.651 122.052 120.400 0.001 0.000 1.985 23 K HA -0.210 4.110 4.320 0.000 0.000 0.210 23 K C 1.081 177.698 176.600 0.029 0.000 1.047 23 K CA 1.951 58.247 56.287 0.015 0.000 0.932 23 K CB 0.028 32.536 32.500 0.014 0.000 0.716 23 K HN 0.509 nan 8.250 nan 0.000 0.439 24 D N 0.540 120.955 120.400 0.025 0.000 2.104 24 D HA -0.201 4.439 4.640 0.000 0.000 0.194 24 D C 1.839 178.170 176.300 0.052 0.000 0.994 24 D CA 1.221 55.239 54.000 0.029 0.000 0.830 24 D CB -0.152 40.659 40.800 0.019 0.000 0.959 24 D HN 0.412 nan 8.370 nan 0.000 0.452 25 E N -0.119 120.119 120.200 0.062 0.000 2.072 25 E HA -0.154 4.196 4.350 0.000 0.000 0.191 25 E C 2.159 178.864 176.600 0.175 0.000 0.985 25 E CA 0.254 56.717 56.400 0.106 0.000 0.801 25 E CB -0.045 29.714 29.700 0.098 0.000 0.750 25 E HN 0.040 nan 8.360 nan 0.000 0.452 26 L N 1.693 123.009 121.223 0.156 0.000 2.012 26 L HA -0.219 4.121 4.340 0.000 0.000 0.210 26 L C 2.131 179.116 176.870 0.191 0.000 1.073 26 L CA 1.889 56.862 54.840 0.221 0.000 0.748 26 L CB -0.379 41.755 42.059 0.126 0.000 0.891 26 L HN -0.017 nan 8.230 nan 0.000 0.431 27 K N -0.500 119.971 120.400 0.118 0.000 2.015 27 K HA -0.299 4.021 4.320 0.000 0.000 0.216 27 K C 2.307 178.993 176.600 0.144 0.000 1.052 27 K CA 2.304 58.650 56.287 0.099 0.000 0.937 27 K CB -0.270 32.262 32.500 0.052 0.000 0.719 27 K HN 0.274 nan 8.250 nan 0.000 0.446 28 K N 0.358 120.834 120.400 0.126 0.000 2.097 28 K HA -0.102 4.218 4.320 0.000 0.000 0.206 28 K C 2.096 178.827 176.600 0.218 0.000 1.049 28 K CA 1.614 57.982 56.287 0.134 0.000 0.933 28 K CB 0.043 32.594 32.500 0.084 0.000 0.717 28 K HN 0.008 nan 8.250 nan 0.000 0.442 29 S N 0.884 116.747 115.700 0.271 0.000 2.402 29 S HA -0.065 4.405 4.470 0.000 0.000 0.229 29 S C 1.733 176.607 174.600 0.457 0.000 1.021 29 S CA 0.950 59.370 58.200 0.366 0.000 0.974 29 S CB -0.067 63.439 63.200 0.510 0.000 0.800 29 S HN 0.245 nan 8.310 nan 0.000 0.484 30 L N -0.159 121.280 121.223 0.359 0.000 2.270 30 L HA 0.051 4.391 4.340 0.000 0.000 0.210 30 L C 2.298 179.352 176.870 0.306 0.000 1.104 30 L CA 0.831 55.842 54.840 0.284 0.000 0.804 30 L CB -0.383 41.729 42.059 0.089 0.000 0.937 30 L HN 0.309 nan 8.230 nan 0.000 0.450 31 H N 0.232 119.392 119.070 0.150 0.000 2.293 31 H HA -0.151 4.405 4.556 0.001 0.000 0.300 31 H C 2.210 177.613 175.328 0.125 0.000 1.082 31 H CA 1.872 57.982 56.048 0.104 0.000 1.308 31 H CB 0.138 29.936 29.762 0.061 0.000 1.375 31 H HN 0.264 nan 8.280 nan 0.000 0.495 32 A N 0.793 123.760 122.820 0.245 0.000 1.933 32 A HA -0.120 4.200 4.320 0.000 0.000 0.218 32 A C 2.363 179.996 177.584 0.081 0.000 1.175 32 A CA 1.530 53.655 52.037 0.146 0.000 0.628 32 A CB -0.516 18.566 19.000 0.137 0.000 0.814 32 A HN 0.465 nan 8.150 nan 0.000 0.444 33 I N -1.779 118.863 120.570 0.120 0.000 2.202 33 I HA -0.153 4.017 4.170 0.000 0.000 0.242 33 I C 2.207 178.291 176.117 -0.055 0.000 1.091 33 I CA 1.505 62.811 61.300 0.010 0.000 1.368 33 I CB -1.226 36.807 38.000 0.055 0.000 1.058 33 I HN 0.333 nan 8.210 nan 0.000 0.410 34 F N 1.281 121.275 119.950 0.073 0.000 2.387 34 F HA -0.077 4.450 4.527 0.000 0.000 0.294 34 F C 2.710 178.642 175.800 0.221 0.000 1.093 34 F CA 0.968 59.093 58.000 0.208 0.000 1.420 34 F CB -0.434 38.630 39.000 0.106 0.000 1.086 34 F HN 0.049 nan 8.300 nan 0.000 0.531 35 S N 0.970 116.755 115.700 0.142 0.000 2.584 35 S HA -0.190 4.280 4.470 0.000 0.000 0.240 35 S C 1.705 176.335 174.600 0.051 0.000 0.975 35 S CA 0.552 58.766 58.200 0.023 0.000 0.949 35 S CB -0.932 62.140 63.200 -0.213 0.000 0.761 35 S HN 0.587 nan 8.310 nan 0.000 0.536 36 R N -0.608 119.883 120.500 -0.015 0.000 2.323 36 R HA 0.212 4.553 4.340 0.000 0.000 0.198 36 R C 0.913 177.059 176.300 -0.257 0.000 0.988 36 R CA 0.613 56.603 56.100 -0.183 0.000 1.041 36 R CB -0.549 29.549 30.300 -0.337 0.000 0.926 36 R HN 0.444 nan 8.270 nan 0.000 0.476 37 F N 0.360 120.389 119.950 0.132 0.000 2.500 37 F HA 0.428 4.955 4.527 -0.000 0.000 0.285 37 F C 1.441 177.350 175.800 0.182 0.000 1.088 37 F CA 0.816 58.898 58.000 0.138 0.000 1.432 37 F CB 0.589 39.687 39.000 0.163 0.000 1.131 37 F HN 0.230 nan 8.300 nan 0.000 0.582 38 G N -1.243 107.884 108.800 0.544 0.000 2.570 38 G HA2 0.338 4.298 3.960 0.000 0.000 0.310 38 G HA3 0.338 4.298 3.960 0.000 0.000 0.310 38 G C -1.562 173.540 174.900 0.337 0.000 1.266 38 G CA -0.709 44.668 45.100 0.461 0.000 0.825 38 G HN -0.262 nan 8.290 nan 0.000 0.483 39 Q N -0.297 119.670 119.800 0.278 0.000 2.259 39 Q HA 0.567 4.907 4.340 0.000 0.000 0.246 39 Q C -0.602 175.388 176.000 -0.015 0.000 0.920 39 Q CA -0.003 55.867 55.803 0.113 0.000 0.895 39 Q CB 2.191 30.991 28.738 0.103 0.000 1.220 39 Q HN 0.413 nan 8.270 nan 0.000 0.439 40 I N 2.279 122.789 120.570 -0.099 0.000 2.498 40 I HA 0.098 4.268 4.170 0.000 0.000 0.290 40 I C 0.500 176.591 176.117 -0.044 0.000 1.032 40 I CA -0.338 60.850 61.300 -0.187 0.000 1.073 40 I CB 1.887 39.705 38.000 -0.302 0.000 1.251 40 I HN 0.449 nan 8.210 nan 0.000 0.426 41 L N 3.836 125.032 121.223 -0.045 0.000 2.221 41 L HA 0.350 4.690 4.340 0.000 0.000 0.202 41 L C -0.050 176.823 176.870 0.006 0.000 1.074 41 L CA 1.430 56.267 54.840 -0.006 0.000 0.795 41 L CB 0.283 42.336 42.059 -0.011 0.000 0.960 41 L HN 0.658 nan 8.230 nan 0.000 0.458 42 D N -2.201 118.197 120.400 -0.005 0.000 2.683 42 D HA 0.391 5.031 4.640 0.000 0.000 0.246 42 D C -1.402 174.903 176.300 0.009 0.000 1.238 42 D CA -0.333 53.674 54.000 0.010 0.000 0.759 42 D CB 1.409 42.210 40.800 0.003 0.000 1.349 42 D HN -0.096 nan 8.370 nan 0.000 0.426 43 I N 1.910 122.497 120.570 0.029 0.000 2.465 43 I HA 0.366 4.536 4.170 0.000 0.000 0.291 43 I C -0.875 175.274 176.117 0.053 0.000 1.014 43 I CA -0.884 60.437 61.300 0.035 0.000 1.093 43 I CB 1.650 39.676 38.000 0.043 0.000 1.267 43 I HN 0.188 nan 8.210 nan 0.000 0.431 44 L N 7.479 128.762 121.223 0.100 0.000 2.305 44 L HA 0.643 4.983 4.340 0.000 0.000 0.284 44 L C -0.442 176.532 176.870 0.174 0.000 1.013 44 L CA -0.655 54.260 54.840 0.124 0.000 0.819 44 L CB 1.415 43.539 42.059 0.108 0.000 1.227 44 L HN 0.253 nan 8.230 nan 0.000 0.417 45 V N 2.372 122.349 119.914 0.106 0.000 2.777 45 V HA 0.711 4.831 4.120 0.000 0.000 0.306 45 V C -0.426 175.707 176.094 0.065 0.000 1.112 45 V CA -0.498 61.849 62.300 0.080 0.000 0.917 45 V CB 2.547 34.391 31.823 0.034 0.000 1.018 45 V HN 0.925 nan 8.190 nan 0.000 0.426 46 S N 3.843 119.583 115.700 0.066 0.000 2.588 46 S HA 0.685 5.155 4.470 0.000 0.000 0.275 46 S C -0.537 174.084 174.600 0.036 0.000 1.130 46 S CA -1.012 57.216 58.200 0.047 0.000 0.855 46 S CB 2.442 65.673 63.200 0.051 0.000 1.116 46 S HN 0.601 nan 8.310 nan 0.000 0.472 47 R N 1.270 121.785 120.500 0.024 0.000 2.694 47 R HA 0.294 4.634 4.340 0.000 0.000 0.334 47 R C 0.265 176.576 176.300 0.019 0.000 1.143 47 R CA -0.100 56.010 56.100 0.016 0.000 1.073 47 R CB 0.397 30.700 30.300 0.005 0.000 1.366 47 R HN 0.825 nan 8.270 nan 0.000 0.577 48 S N -0.410 115.306 115.700 0.027 0.000 2.585 48 S HA 0.002 4.472 4.470 0.000 0.000 0.273 48 S C 1.355 175.973 174.600 0.029 0.000 1.339 48 S CA -0.721 57.495 58.200 0.027 0.000 1.028 48 S CB 1.118 64.337 63.200 0.031 0.000 0.906 48 S HN 0.290 nan 8.310 nan 0.000 0.528 49 L N 1.535 122.773 121.223 0.024 0.000 2.054 49 L HA -0.211 4.130 4.340 0.000 0.000 0.220 49 L C 2.444 179.334 176.870 0.034 0.000 1.081 49 L CA 2.316 57.171 54.840 0.025 0.000 0.780 49 L CB -0.654 41.417 42.059 0.021 0.000 0.893 49 L HN 0.937 nan 8.230 nan 0.000 0.438 50 K N -1.886 118.539 120.400 0.042 0.000 2.288 50 K HA -0.047 4.273 4.320 0.000 0.000 0.201 50 K C 1.175 177.823 176.600 0.079 0.000 1.048 50 K CA 0.982 57.303 56.287 0.056 0.000 0.956 50 K CB 0.134 32.667 32.500 0.054 0.000 0.746 50 K HN 0.298 nan 8.250 nan 0.000 0.461 51 M N 0.790 120.433 119.600 0.072 0.000 2.347 51 M HA 0.164 4.644 4.480 0.000 0.000 0.302 51 M C -0.477 175.852 176.300 0.048 0.000 1.051 51 M CA 0.057 55.412 55.300 0.090 0.000 0.988 51 M CB 0.461 33.125 32.600 0.107 0.000 1.475 51 M HN -0.099 nan 8.290 nan 0.000 0.530 52 R N 0.463 120.982 120.500 0.031 0.000 2.643 52 R HA 0.358 4.698 4.340 0.000 0.000 0.270 52 R C 1.105 177.397 176.300 -0.013 0.000 1.061 52 R CA 0.684 56.789 56.100 0.008 0.000 1.107 52 R CB -0.008 30.298 30.300 0.010 0.000 0.999 52 R HN 0.492 nan 8.270 nan 0.000 0.460 53 G N 1.730 110.511 108.800 -0.031 0.000 2.249 53 G HA2 -0.318 3.642 3.960 0.000 0.000 0.273 53 G HA3 -0.318 3.642 3.960 0.000 0.000 0.273 53 G C -0.279 174.539 174.900 -0.136 0.000 1.036 53 G CA 0.307 45.375 45.100 -0.054 0.000 0.824 53 G HN 0.584 nan 8.290 nan 0.000 0.504 54 Q N -1.361 118.331 119.800 -0.180 0.000 2.379 54 Q HA 0.770 5.111 4.340 0.000 0.000 0.278 54 Q C -0.345 175.415 176.000 -0.400 0.000 1.068 54 Q CA -0.230 55.344 55.803 -0.382 0.000 0.816 54 Q CB 2.451 31.013 28.738 -0.292 0.000 1.387 54 Q HN 1.067 nan 8.270 nan 0.000 0.413 55 A N 1.466 123.889 122.820 -0.662 0.000 2.549 55 A HA 0.859 5.179 4.320 0.000 0.000 0.297 55 A C -1.885 175.265 177.584 -0.724 0.000 1.061 55 A CA -0.482 51.255 52.037 -0.501 0.000 0.690 55 A CB 1.111 19.906 19.000 -0.341 0.000 1.287 55 A HN 0.532 nan 8.150 nan 0.000 0.402 56 F N 0.881 120.759 119.950 -0.120 0.000 2.518 56 F HA 0.562 5.088 4.527 -0.000 0.000 0.323 56 F C -0.173 175.556 175.800 -0.119 0.000 1.129 56 F CA -0.642 57.313 58.000 -0.075 0.000 0.920 56 F CB 2.503 41.503 39.000 -0.000 0.000 1.160 56 F HN 0.303 nan 8.300 nan 0.000 0.440 57 V N 4.946 124.872 119.914 0.019 0.000 2.409 57 V HA 0.404 4.524 4.120 0.000 0.000 0.291 57 V C 0.019 176.077 176.094 -0.060 0.000 1.020 57 V CA -0.744 61.475 62.300 -0.134 0.000 0.848 57 V CB 1.746 33.348 31.823 -0.367 0.000 0.990 57 V HN 0.551 nan 8.190 nan 0.000 0.430 58 I N 5.642 126.149 120.570 -0.105 0.000 2.269 58 I HA 0.321 4.491 4.170 0.000 0.000 0.293 58 I C -0.151 175.905 176.117 -0.101 0.000 1.106 58 I CA 0.172 61.450 61.300 -0.038 0.000 1.248 58 I CB 0.025 38.014 38.000 -0.018 0.000 1.444 58 I HN 0.414 nan 8.210 nan 0.000 0.497 59 F N 4.976 124.956 119.950 0.050 0.000 2.291 59 F HA 0.302 4.830 4.527 0.001 0.000 0.305 59 F C 1.566 177.389 175.800 0.040 0.000 1.171 59 F CA -0.102 57.937 58.000 0.066 0.000 1.090 59 F CB 0.649 39.715 39.000 0.110 0.000 1.436 59 F HN 0.301 nan 8.300 nan 0.000 0.509 60 K N -0.589 120.021 120.400 0.350 0.000 2.367 60 K HA 0.204 4.524 4.320 0.000 0.000 0.198 60 K C -0.315 176.393 176.600 0.181 0.000 1.132 60 K CA 0.394 56.766 56.287 0.142 0.000 0.941 60 K CB 0.407 32.979 32.500 0.119 0.000 1.052 60 K HN 0.594 nan 8.250 nan 0.000 0.507 61 E N 0.032 120.403 120.200 0.284 0.000 2.299 61 E HA 0.151 4.501 4.350 0.000 0.000 0.265 61 E C 0.510 177.188 176.600 0.129 0.000 0.911 61 E CA -0.592 55.961 56.400 0.254 0.000 0.789 61 E CB 2.433 32.206 29.700 0.123 0.000 1.246 61 E HN -0.176 nan 8.360 nan 0.000 0.427 62 V N 0.818 120.719 119.914 -0.021 0.000 2.346 62 V HA -0.212 3.908 4.120 0.000 0.000 0.244 62 V C 2.249 178.254 176.094 -0.149 0.000 1.037 62 V CA 2.095 64.284 62.300 -0.185 0.000 1.029 62 V CB -0.572 31.088 31.823 -0.271 0.000 0.663 62 V HN 0.814 nan 8.190 nan 0.000 0.454 63 S N 1.597 117.240 115.700 -0.096 0.000 2.419 63 S HA -0.210 4.260 4.470 0.000 0.000 0.233 63 S C 2.109 176.648 174.600 -0.103 0.000 1.016 63 S CA 1.759 59.914 58.200 -0.075 0.000 0.974 63 S CB -0.682 62.500 63.200 -0.031 0.000 0.786 63 S HN 0.736 nan 8.310 nan 0.000 0.492 64 S N 2.775 118.382 115.700 -0.155 0.000 2.357 64 S HA 0.172 4.642 4.470 0.000 0.000 0.221 64 S C 2.184 176.462 174.600 -0.538 0.000 1.031 64 S CA 0.715 58.782 58.200 -0.222 0.000 0.982 64 S CB -1.132 61.951 63.200 -0.195 0.000 0.853 64 S HN 0.807 nan 8.310 nan 0.000 0.458 65 A N 1.849 124.209 122.820 -0.767 0.000 1.969 65 A HA 0.001 4.321 4.320 0.000 0.000 0.218 65 A C 2.371 179.763 177.584 -0.321 0.000 1.169 65 A CA 1.941 53.544 52.037 -0.724 0.000 0.635 65 A CB -1.539 17.175 19.000 -0.477 0.000 0.810 65 A HN 0.596 nan 8.150 nan 0.000 0.445 66 T N 0.268 114.709 114.554 -0.190 0.000 2.777 66 T HA -0.132 4.219 4.350 0.000 0.000 0.266 66 T C 1.937 176.545 174.700 -0.154 0.000 1.040 66 T CA 1.232 63.292 62.100 -0.067 0.000 1.141 66 T CB -0.381 68.480 68.868 -0.012 0.000 0.868 66 T HN 0.533 nan 8.240 nan 0.000 0.444 67 N N 1.172 119.751 118.700 -0.200 0.000 2.309 67 N HA -0.013 4.727 4.740 0.000 0.000 0.182 67 N C 2.004 177.154 175.510 -0.600 0.000 1.018 67 N CA 1.096 54.026 53.050 -0.200 0.000 0.876 67 N CB -0.151 38.345 38.487 0.014 0.000 0.972 67 N HN 0.411 nan 8.380 nan 0.000 0.434 68 A N 0.925 123.153 122.820 -0.987 0.000 1.969 68 A HA -0.055 4.266 4.320 0.000 0.000 0.218 68 A C 2.280 179.592 177.584 -0.454 0.000 1.169 68 A CA 0.637 51.913 52.037 -1.269 0.000 0.635 68 A CB -0.432 18.182 19.000 -0.645 0.000 0.810 68 A HN 0.357 nan 8.150 nan 0.000 0.445 69 L N -1.119 119.929 121.223 -0.292 0.000 2.102 69 L HA 0.009 4.349 4.340 0.000 0.000 0.202 69 L C 2.508 179.291 176.870 -0.145 0.000 1.076 69 L CA 0.905 55.632 54.840 -0.189 0.000 0.761 69 L CB -0.152 41.745 42.059 -0.271 0.000 0.921 69 L HN 0.265 nan 8.230 nan 0.000 0.444 70 R N -1.158 119.264 120.500 -0.131 0.000 2.240 70 R HA 0.053 4.393 4.340 0.000 0.000 0.203 70 R C 1.921 178.199 176.300 -0.036 0.000 1.011 70 R CA 0.947 57.008 56.100 -0.065 0.000 1.007 70 R CB 0.013 30.292 30.300 -0.035 0.000 0.911 70 R HN 0.311 nan 8.270 nan 0.000 0.468 71 S N 0.131 115.799 115.700 -0.053 0.000 2.503 71 S HA 0.179 4.649 4.470 0.000 0.000 0.217 71 S C 1.309 175.920 174.600 0.019 0.000 0.999 71 S CA 0.516 58.722 58.200 0.010 0.000 0.914 71 S CB 0.439 63.689 63.200 0.084 0.000 0.782 71 S HN 0.199 nan 8.310 nan 0.000 0.520 72 M N 0.761 120.351 119.600 -0.017 0.000 2.540 72 M HA 0.207 4.687 4.480 0.000 0.000 0.404 72 M C -0.094 176.254 176.300 0.080 0.000 1.133 72 M CA -0.012 55.301 55.300 0.022 0.000 0.900 72 M CB 0.975 33.490 32.600 -0.142 0.000 1.540 72 M HN 0.094 nan 8.290 nan 0.000 0.539 73 Q N 1.248 121.072 119.800 0.041 0.000 2.263 73 Q HA 0.223 4.563 4.340 0.000 0.000 0.270 73 Q C 0.835 176.879 176.000 0.074 0.000 1.104 73 Q CA 1.326 57.153 55.803 0.041 0.000 0.909 73 Q CB 0.331 29.068 28.738 -0.002 0.000 1.214 73 Q HN 0.702 nan 8.270 nan 0.000 0.400 74 G N 4.256 113.114 108.800 0.098 0.000 2.148 74 G HA2 -0.284 3.676 3.960 0.000 0.000 0.203 74 G HA3 -0.284 3.676 3.960 0.000 0.000 0.203 74 G C -0.324 174.651 174.900 0.126 0.000 0.993 74 G CA -0.233 44.920 45.100 0.089 0.000 0.661 74 G HN 0.653 nan 8.290 nan 0.000 0.518 75 F N 2.533 122.507 119.950 0.040 0.000 2.538 75 F HA 0.514 5.041 4.527 -0.000 0.000 0.371 75 F C -1.679 174.180 175.800 0.098 0.000 1.087 75 F CA -1.840 56.197 58.000 0.062 0.000 1.250 75 F CB 1.044 40.088 39.000 0.073 0.000 1.110 75 F HN -0.064 nan 8.300 nan 0.000 0.570 76 P HA 0.007 nan 4.420 nan 0.000 0.241 76 P C -0.853 176.244 177.300 -0.337 0.000 1.760 76 P CA 0.210 63.088 63.100 -0.371 0.000 1.081 76 P CB -0.701 30.765 31.700 -0.390 0.000 1.975 77 F N 2.059 121.996 119.950 -0.022 0.000 2.504 77 F HA 0.136 4.662 4.527 -0.000 0.000 0.369 77 F C 0.635 176.521 175.800 0.143 0.000 1.082 77 F CA 0.187 58.295 58.000 0.181 0.000 1.216 77 F CB 0.011 39.209 39.000 0.331 0.000 1.108 77 F HN 0.220 nan 8.300 nan 0.000 0.554 78 Y N 4.579 124.770 120.300 -0.180 0.000 3.108 78 Y HA -0.314 4.237 4.550 0.001 0.000 0.208 78 Y C 0.717 176.598 175.900 -0.032 0.000 1.245 78 Y CA 0.936 58.979 58.100 -0.095 0.000 1.171 78 Y CB -2.036 36.430 38.460 0.011 0.000 1.331 78 Y HN 0.705 nan 8.280 nan 0.000 0.534 79 D N -1.641 118.780 120.400 0.035 0.000 2.870 79 D HA -0.226 4.414 4.640 0.000 0.000 0.228 79 D C 0.013 176.334 176.300 0.035 0.000 1.147 79 D CA 1.456 55.460 54.000 0.006 0.000 0.757 79 D CB -0.664 40.145 40.800 0.016 0.000 1.091 79 D HN 0.578 nan 8.370 nan 0.000 0.429 80 K N -0.049 120.395 120.400 0.073 0.000 2.513 80 K HA 0.335 4.655 4.320 0.000 0.000 0.251 80 K C -2.731 173.921 176.600 0.086 0.000 0.939 80 K CA -1.694 54.641 56.287 0.079 0.000 0.793 80 K CB 3.207 35.773 32.500 0.110 0.000 1.241 80 K HN -0.201 nan 8.250 nan 0.000 0.431 81 P HA 0.035 nan 4.420 nan 0.000 0.267 81 P C -0.616 176.738 177.300 0.091 0.000 1.205 81 P CA 0.190 63.324 63.100 0.056 0.000 0.765 81 P CB 0.470 32.189 31.700 0.031 0.000 0.828 82 M N 4.205 123.885 119.600 0.134 0.000 2.105 82 M HA 0.177 4.657 4.480 0.000 0.000 0.350 82 M C 0.800 177.133 176.300 0.055 0.000 1.308 82 M CA -0.047 55.318 55.300 0.108 0.000 1.108 82 M CB 0.483 33.184 32.600 0.170 0.000 1.622 82 M HN -0.000 nan 8.290 nan 0.000 0.468 83 R N 5.109 125.616 120.500 0.012 0.000 2.235 83 R HA 0.449 4.789 4.340 0.000 0.000 0.338 83 R C -0.816 175.471 176.300 -0.023 0.000 1.087 83 R CA -0.054 56.049 56.100 0.005 0.000 0.948 83 R CB -0.549 29.762 30.300 0.017 0.000 1.099 83 R HN 0.703 nan 8.270 nan 0.000 0.483 84 I N 2.882 123.435 120.570 -0.028 0.000 2.354 84 I HA 0.318 4.488 4.170 0.000 0.000 0.286 84 I C 0.260 176.302 176.117 -0.124 0.000 1.007 84 I CA -0.402 60.855 61.300 -0.071 0.000 1.167 84 I CB 1.081 39.046 38.000 -0.058 0.000 1.320 84 I HN 0.241 nan 8.210 nan 0.000 0.458 85 Q N 3.729 123.472 119.800 -0.096 0.000 2.553 85 Q HA 0.503 4.843 4.340 0.000 0.000 0.293 85 Q C -1.401 174.521 176.000 -0.131 0.000 1.038 85 Q CA -0.987 54.697 55.803 -0.199 0.000 0.777 85 Q CB 2.869 31.582 28.738 -0.043 0.000 1.487 85 Q HN 0.383 nan 8.270 nan 0.000 0.426 86 Y N 0.096 120.429 120.300 0.056 0.000 2.330 86 Y HA 0.378 4.928 4.550 0.000 0.000 0.341 86 Y C 0.619 176.566 175.900 0.079 0.000 1.278 86 Y CA -0.195 57.939 58.100 0.057 0.000 1.453 86 Y CB 0.303 38.772 38.460 0.014 0.000 1.342 86 Y HN 0.619 nan 8.280 nan 0.000 0.590 87 A N 1.121 124.112 122.820 0.285 0.000 2.239 87 A HA 0.532 4.852 4.320 0.000 0.000 0.303 87 A C 0.524 178.187 177.584 0.130 0.000 1.114 87 A CA -0.575 51.592 52.037 0.217 0.000 0.871 87 A CB 0.887 20.064 19.000 0.296 0.000 1.201 87 A HN 0.899 nan 8.150 nan 0.000 0.506 88 K N -1.242 119.205 120.400 0.079 0.000 2.353 88 K HA 0.143 4.463 4.320 0.000 0.000 0.206 88 K C 0.037 176.651 176.600 0.023 0.000 1.191 88 K CA 1.078 57.386 56.287 0.034 0.000 0.897 88 K CB 0.332 32.834 32.500 0.004 0.000 1.283 88 K HN 0.810 nan 8.250 nan 0.000 0.477 89 T N 0.104 114.664 114.554 0.010 0.000 2.859 89 T HA 0.318 4.668 4.350 0.000 0.000 0.281 89 T C -0.473 174.225 174.700 -0.003 0.000 1.005 89 T CA -1.013 61.084 62.100 -0.006 0.000 1.025 89 T CB 1.693 70.543 68.868 -0.030 0.000 0.977 89 T HN -0.175 nan 8.240 nan 0.000 0.458 90 D N 2.145 122.547 120.400 0.004 0.000 2.455 90 D HA 0.204 4.845 4.640 0.000 0.000 0.241 90 D C 0.259 176.543 176.300 -0.026 0.000 1.138 90 D CA 0.306 54.308 54.000 0.005 0.000 0.877 90 D CB 0.818 41.622 40.800 0.007 0.000 1.187 90 D HN 0.545 nan 8.370 nan 0.000 0.451 91 S N 1.551 117.233 115.700 -0.030 0.000 2.549 91 S HA -0.001 4.469 4.470 0.000 0.000 0.286 91 S C -0.119 174.455 174.600 -0.044 0.000 1.314 91 S CA -0.520 57.648 58.200 -0.054 0.000 1.062 91 S CB 0.330 63.501 63.200 -0.048 0.000 0.865 91 S HN 0.248 nan 8.310 nan 0.000 0.498 92 D N 2.761 123.131 120.400 -0.050 0.000 2.767 92 D HA 0.397 5.037 4.640 0.000 0.000 0.231 92 D C -0.065 176.216 176.300 -0.032 0.000 1.105 92 D CA 0.448 54.425 54.000 -0.038 0.000 1.024 92 D CB -0.532 40.244 40.800 -0.039 0.000 1.123 92 D HN 0.308 nan 8.370 nan 0.000 0.470 93 I N 0.000 120.553 120.570 -0.029 0.000 2.984 93 I HA 0.000 4.170 4.170 0.000 0.000 0.288 93 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 93 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 93 I HN 0.000 nan 8.210 nan 0.000 0.494