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 1d3b_1_F DATA FIRST_RESID 5 DATA SEQUENCE KSSKMLQHID YRMRCILQDG RIFIGTFKAF DKHMNLILCD CDEFRKIKPK DATA SEQUENCE NSKQAEREEK RVLGLVLLRG ENLVSMTVEG PPP 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.590 176.600 -0.017 0.000 0.988 5 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 5 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 6 S N 0.620 116.316 115.700 -0.008 0.000 3.450 6 S HA -0.136 4.334 4.470 -0.000 0.000 0.288 6 S C -1.043 173.556 174.600 -0.003 0.000 1.256 6 S CA 0.847 59.050 58.200 0.005 0.000 0.910 6 S CB -1.385 61.820 63.200 0.009 0.000 1.090 6 S HN 0.601 nan 8.310 nan 0.000 0.630 7 S N -0.058 115.629 115.700 -0.021 0.000 2.542 7 S HA 0.602 5.072 4.470 -0.000 0.000 0.276 7 S C -0.789 173.772 174.600 -0.066 0.000 1.148 7 S CA -0.740 57.444 58.200 -0.027 0.000 0.886 7 S CB 1.265 64.452 63.200 -0.021 0.000 1.109 7 S HN 0.505 nan 8.310 nan 0.000 0.458 8 K N 1.071 121.428 120.400 -0.072 0.000 2.391 8 K HA -0.203 4.117 4.320 -0.000 0.000 0.246 8 K C 0.003 176.477 176.600 -0.210 0.000 1.053 8 K CA 1.159 57.372 56.287 -0.123 0.000 1.119 8 K CB -0.424 32.026 32.500 -0.083 0.000 0.738 8 K HN 0.780 nan 8.250 nan 0.000 0.458 9 M N 2.537 121.907 119.600 -0.383 0.000 2.193 9 M HA 0.046 4.526 4.480 -0.000 0.000 0.365 9 M C 0.584 176.729 176.300 -0.258 0.000 0.877 9 M CA -0.024 55.063 55.300 -0.355 0.000 1.077 9 M CB 0.585 32.878 32.600 -0.512 0.000 1.967 9 M HN 0.430 nan 8.290 nan 0.000 0.668 10 L N 0.465 121.565 121.223 -0.204 0.000 2.129 10 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 10 L C 1.906 178.785 176.870 0.016 0.000 1.087 10 L CA 1.813 56.691 54.840 0.064 0.000 0.757 10 L CB -0.783 41.358 42.059 0.137 0.000 0.896 10 L HN 0.360 nan 8.230 nan 0.000 0.434 11 Q N -1.503 118.229 119.800 -0.113 0.000 2.415 11 Q HA -0.028 4.312 4.340 -0.000 0.000 0.206 11 Q C 1.176 177.117 176.000 -0.098 0.000 0.946 11 Q CA 0.300 56.037 55.803 -0.110 0.000 0.951 11 Q CB -0.001 28.640 28.738 -0.160 0.000 1.026 11 Q HN 0.677 nan 8.270 nan 0.000 0.510 12 H N -0.885 118.249 119.070 0.108 0.000 2.622 12 H HA 0.123 4.679 4.556 -0.000 0.000 0.269 12 H C 0.211 175.825 175.328 0.477 0.000 0.977 12 H CA -0.732 55.419 56.048 0.172 0.000 1.179 12 H CB 0.820 30.674 29.762 0.152 0.000 1.458 12 H HN 0.077 nan 8.280 nan 0.000 0.531 13 I N 2.151 122.931 120.570 0.350 0.000 2.775 13 I HA -0.211 3.959 4.170 -0.000 0.000 0.290 13 I C 0.539 176.799 176.117 0.237 0.000 1.203 13 I CA 0.942 62.305 61.300 0.105 0.000 1.433 13 I CB 0.286 38.255 38.000 -0.050 0.000 1.354 13 I HN 0.526 nan 8.210 nan 0.000 0.579 14 D N 3.093 123.586 120.400 0.156 0.000 2.553 14 D HA -0.249 4.391 4.640 -0.000 0.000 0.178 14 D C -0.163 176.187 176.300 0.082 0.000 0.951 14 D CA 1.177 55.227 54.000 0.083 0.000 1.015 14 D CB -1.084 39.713 40.800 -0.005 0.000 1.069 14 D HN 0.510 nan 8.370 nan 0.000 0.463 15 Y N 0.733 121.135 120.300 0.170 0.000 2.300 15 Y HA 0.319 4.869 4.550 -0.000 0.000 0.328 15 Y C 1.582 177.568 175.900 0.144 0.000 1.270 15 Y CA 0.034 58.221 58.100 0.145 0.000 1.352 15 Y CB 0.630 39.185 38.460 0.159 0.000 1.286 15 Y HN -0.312 nan 8.280 nan 0.000 0.536 16 R N 2.954 123.600 120.500 0.243 0.000 2.296 16 R HA 0.227 4.567 4.340 -0.000 0.000 0.323 16 R C -0.887 175.493 176.300 0.133 0.000 1.067 16 R CA -0.090 56.111 56.100 0.169 0.000 0.946 16 R CB 0.265 30.631 30.300 0.109 0.000 0.991 16 R HN 0.507 nan 8.270 nan 0.000 0.448 17 M N 2.412 122.069 119.600 0.096 0.000 2.456 17 M HA 0.369 4.848 4.480 -0.000 0.000 0.324 17 M C 0.040 176.329 176.300 -0.018 0.000 1.124 17 M CA -0.808 54.478 55.300 -0.024 0.000 0.959 17 M CB 1.818 34.328 32.600 -0.149 0.000 1.692 17 M HN 0.330 nan 8.290 nan 0.000 0.444 18 R N 1.545 122.011 120.500 -0.058 0.000 2.215 18 R HA 0.552 4.892 4.340 -0.000 0.000 0.336 18 R C -1.610 174.671 176.300 -0.031 0.000 0.996 18 R CA -0.199 55.889 56.100 -0.021 0.000 0.847 18 R CB 0.457 30.732 30.300 -0.043 0.000 1.127 18 R HN 0.812 nan 8.270 nan 0.000 0.465 19 C N 7.104 126.429 119.300 0.043 0.000 2.293 19 C HA 0.501 4.961 4.460 -0.000 0.000 0.323 19 C C 0.104 175.178 174.990 0.141 0.000 1.240 19 C CA -0.959 58.083 59.018 0.040 0.000 1.497 19 C CB -0.198 27.550 27.740 0.014 0.000 2.171 19 C HN 0.716 nan 8.230 nan 0.000 0.465 20 I N 4.185 124.801 120.570 0.077 0.000 2.354 20 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 20 I C 0.034 176.208 176.117 0.095 0.000 0.989 20 I CA -0.280 61.084 61.300 0.106 0.000 1.188 20 I CB 0.921 38.950 38.000 0.048 0.000 1.342 20 I HN 0.459 nan 8.210 nan 0.000 0.457 21 L N 4.728 126.039 121.223 0.146 0.000 2.454 21 L HA 0.216 4.556 4.340 -0.000 0.000 0.256 21 L C 1.579 178.491 176.870 0.070 0.000 1.136 21 L CA -0.261 54.641 54.840 0.103 0.000 0.804 21 L CB 0.683 42.833 42.059 0.153 0.000 1.181 21 L HN 0.713 nan 8.230 nan 0.000 0.469 22 Q N 0.761 120.590 119.800 0.048 0.000 2.152 22 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 22 Q C 1.045 177.067 176.000 0.037 0.000 0.985 22 Q CA 2.233 58.056 55.803 0.035 0.000 0.863 22 Q CB 0.098 28.852 28.738 0.027 0.000 0.904 22 Q HN 0.826 nan 8.270 nan 0.000 0.422 23 D N -2.180 118.249 120.400 0.048 0.000 2.349 23 D HA 0.055 4.695 4.640 -0.000 0.000 0.224 23 D C 1.052 177.378 176.300 0.044 0.000 1.029 23 D CA 0.894 54.920 54.000 0.043 0.000 0.879 23 D CB 0.143 40.970 40.800 0.046 0.000 0.906 23 D HN 0.446 nan 8.370 nan 0.000 0.528 24 G N 0.224 109.055 108.800 0.052 0.000 2.194 24 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.236 24 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.236 24 G C 0.275 175.206 174.900 0.052 0.000 0.987 24 G CA -0.233 44.893 45.100 0.043 0.000 0.635 24 G HN 0.434 nan 8.290 nan 0.000 0.520 25 R N 0.123 120.670 120.500 0.078 0.000 2.522 25 R HA 0.444 4.784 4.340 -0.000 0.000 0.284 25 R C 0.289 176.628 176.300 0.065 0.000 1.032 25 R CA 0.388 56.517 56.100 0.048 0.000 1.049 25 R CB 0.356 30.738 30.300 0.137 0.000 0.956 25 R HN 0.361 nan 8.270 nan 0.000 0.422 26 I N 4.197 124.742 120.570 -0.041 0.000 2.355 26 I HA 0.224 4.394 4.170 -0.000 0.000 0.288 26 I C -0.645 175.435 176.117 -0.062 0.000 0.999 26 I CA -0.445 60.879 61.300 0.040 0.000 1.163 26 I CB 0.885 38.918 38.000 0.056 0.000 1.316 26 I HN 0.348 nan 8.210 nan 0.000 0.454 27 F N 6.975 126.988 119.950 0.104 0.000 2.385 27 F HA 0.516 5.043 4.527 -0.000 0.000 0.360 27 F C 0.175 176.042 175.800 0.111 0.000 1.122 27 F CA -0.438 57.625 58.000 0.105 0.000 1.090 27 F CB 1.032 40.066 39.000 0.056 0.000 1.150 27 F HN 0.208 nan 8.300 nan 0.000 0.472 28 I N 3.385 124.122 120.570 0.278 0.000 2.382 28 I HA 0.694 4.864 4.170 -0.000 0.000 0.286 28 I C 0.256 176.496 176.117 0.204 0.000 1.002 28 I CA -0.267 61.162 61.300 0.215 0.000 1.135 28 I CB 1.343 39.462 38.000 0.198 0.000 1.288 28 I HN 0.708 nan 8.210 nan 0.000 0.448 29 G N 3.150 112.054 108.800 0.173 0.000 2.687 29 G HA2 0.466 4.426 3.960 -0.000 0.000 0.291 29 G HA3 0.466 4.426 3.960 -0.000 0.000 0.291 29 G C -1.258 173.743 174.900 0.169 0.000 1.420 29 G CA -0.429 44.770 45.100 0.166 0.000 0.796 29 G HN 0.282 nan 8.290 nan 0.000 0.485 30 T N 1.453 116.106 114.554 0.166 0.000 2.727 30 T HA 0.316 4.666 4.350 -0.000 0.000 0.298 30 T C -0.550 174.304 174.700 0.255 0.000 0.942 30 T CA -0.051 62.157 62.100 0.180 0.000 0.997 30 T CB 0.430 69.368 68.868 0.116 0.000 0.917 30 T HN 0.332 nan 8.240 nan 0.000 0.487 31 F N 4.575 124.594 119.950 0.115 0.000 2.541 31 F HA 0.249 4.776 4.527 -0.000 0.000 0.378 31 F C 1.020 176.899 175.800 0.132 0.000 1.068 31 F CA -0.654 57.424 58.000 0.129 0.000 1.199 31 F CB 0.545 39.633 39.000 0.146 0.000 1.091 31 F HN 0.369 nan 8.300 nan 0.000 0.555 32 K N 4.407 124.790 120.400 -0.028 0.000 2.464 32 K HA 0.494 4.814 4.320 -0.000 0.000 0.206 32 K C -0.264 176.201 176.600 -0.225 0.000 1.186 32 K CA 0.475 56.684 56.287 -0.129 0.000 0.990 32 K CB 0.620 33.113 32.500 -0.012 0.000 1.003 32 K HN 0.521 nan 8.250 nan 0.000 0.562 33 A N 0.945 123.623 122.820 -0.237 0.000 2.597 33 A HA 0.687 5.007 4.320 -0.000 0.000 0.292 33 A C -1.605 176.065 177.584 0.143 0.000 1.057 33 A CA -0.910 51.052 52.037 -0.126 0.000 0.674 33 A CB 0.753 19.709 19.000 -0.073 0.000 1.278 33 A HN 0.138 nan 8.150 nan 0.000 0.416 34 F N -0.250 119.711 119.950 0.018 0.000 2.711 34 F HA 0.869 5.396 4.527 -0.000 0.000 0.313 34 F C -1.001 174.849 175.800 0.084 0.000 1.141 34 F CA -0.632 57.468 58.000 0.167 0.000 0.941 34 F CB 1.259 40.466 39.000 0.344 0.000 1.349 34 F HN 0.722 nan 8.300 nan 0.000 0.464 35 D N -0.572 119.892 120.400 0.107 0.000 2.636 35 D HA 0.254 4.894 4.640 -0.000 0.000 0.275 35 D C 0.226 176.590 176.300 0.108 0.000 1.130 35 D CA -0.682 53.288 54.000 -0.049 0.000 1.031 35 D CB 1.341 42.146 40.800 0.008 0.000 1.451 35 D HN 0.759 nan 8.370 nan 0.000 0.505 36 K N -0.853 119.495 120.400 -0.087 0.000 2.209 36 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 36 K C 0.858 177.345 176.600 -0.188 0.000 1.048 36 K CA 1.083 57.286 56.287 -0.140 0.000 0.940 36 K CB -0.481 31.864 32.500 -0.258 0.000 0.729 36 K HN 0.403 nan 8.250 nan 0.000 0.451 37 H N -0.062 119.059 119.070 0.085 0.000 2.547 37 H HA 0.158 4.714 4.556 -0.000 0.000 0.266 37 H C 0.373 175.747 175.328 0.077 0.000 0.988 37 H CA 0.810 56.897 56.048 0.064 0.000 1.147 37 H CB 0.230 30.016 29.762 0.040 0.000 1.365 37 H HN 0.197 nan 8.280 nan 0.000 0.589 38 M N 0.162 119.879 119.600 0.194 0.000 2.976 38 M HA -0.197 4.283 4.480 -0.000 0.000 0.206 38 M C -0.672 175.729 176.300 0.169 0.000 0.591 38 M CA -0.000 55.404 55.300 0.174 0.000 0.777 38 M CB -1.513 31.144 32.600 0.096 0.000 2.782 38 M HN 0.151 nan 8.290 nan 0.000 0.331 39 N N 1.376 120.190 118.700 0.190 0.000 2.513 39 N HA 0.516 5.256 4.740 -0.000 0.000 0.268 39 N C -0.245 175.379 175.510 0.191 0.000 1.180 39 N CA 0.309 53.441 53.050 0.138 0.000 0.948 39 N CB 0.636 39.193 38.487 0.116 0.000 1.083 39 N HN 0.467 nan 8.380 nan 0.000 0.455 40 L N 1.853 123.173 121.223 0.161 0.000 2.333 40 L HA 0.550 4.890 4.340 -0.000 0.000 0.269 40 L C -0.214 176.768 176.870 0.188 0.000 1.010 40 L CA -0.986 54.011 54.840 0.261 0.000 0.818 40 L CB 1.784 43.969 42.059 0.210 0.000 1.306 40 L HN 0.209 nan 8.230 nan 0.000 0.430 41 I N 3.486 124.197 120.570 0.234 0.000 2.355 41 I HA 0.421 4.591 4.170 -0.000 0.000 0.288 41 I C -0.423 175.821 176.117 0.211 0.000 0.999 41 I CA -0.311 61.079 61.300 0.150 0.000 1.163 41 I CB 1.563 39.615 38.000 0.086 0.000 1.316 41 I HN 0.398 nan 8.210 nan 0.000 0.454 42 L N 5.946 127.270 121.223 0.169 0.000 2.343 42 L HA 0.467 4.807 4.340 -0.000 0.000 0.278 42 L C -0.350 176.603 176.870 0.138 0.000 0.996 42 L CA -0.451 54.502 54.840 0.189 0.000 0.831 42 L CB 1.990 44.158 42.059 0.182 0.000 1.232 42 L HN 0.518 nan 8.230 nan 0.000 0.413 43 C N 1.574 120.951 119.300 0.128 0.000 2.459 43 C HA 0.176 4.636 4.460 -0.000 0.000 0.374 43 C C 0.481 175.527 174.990 0.094 0.000 1.241 43 C CA -0.489 58.585 59.018 0.093 0.000 2.352 43 C CB 0.344 28.128 27.740 0.074 0.000 2.490 43 C HN 0.882 nan 8.230 nan 0.000 0.583 44 D N 0.536 120.981 120.400 0.075 0.000 2.697 44 D HA -0.191 4.449 4.640 -0.000 0.000 0.235 44 D C -0.174 176.179 176.300 0.089 0.000 1.167 44 D CA 0.584 54.625 54.000 0.069 0.000 0.656 44 D CB -0.906 39.931 40.800 0.062 0.000 1.025 44 D HN 0.688 nan 8.370 nan 0.000 0.419 45 C N 1.182 120.541 119.300 0.099 0.000 2.350 45 C HA 0.371 4.831 4.460 -0.000 0.000 0.348 45 C C -0.003 175.039 174.990 0.087 0.000 1.260 45 C CA -0.542 58.554 59.018 0.130 0.000 1.966 45 C CB 0.618 28.465 27.740 0.178 0.000 2.380 45 C HN 0.236 nan 8.230 nan 0.000 0.535 46 D N 2.921 123.361 120.400 0.067 0.000 2.340 46 D HA 0.361 5.001 4.640 -0.000 0.000 0.240 46 D C -0.866 175.298 176.300 -0.227 0.000 1.001 46 D CA -0.159 53.771 54.000 -0.115 0.000 0.888 46 D CB 1.746 42.387 40.800 -0.265 0.000 1.310 46 D HN 0.740 nan 8.370 nan 0.000 0.474 47 E N 1.260 121.173 120.200 -0.478 0.000 2.171 47 E HA 0.385 4.735 4.350 -0.000 0.000 0.271 47 E C -1.376 174.824 176.600 -0.667 0.000 0.916 47 E CA -0.540 55.447 56.400 -0.689 0.000 0.774 47 E CB 0.910 30.093 29.700 -0.863 0.000 1.128 47 E HN 0.164 nan 8.360 nan 0.000 0.403 48 F N 2.847 122.608 119.950 -0.314 0.000 2.495 48 F HA 0.532 5.059 4.527 0.000 0.000 0.327 48 F C 0.470 176.166 175.800 -0.173 0.000 1.103 48 F CA -0.793 57.096 58.000 -0.184 0.000 0.949 48 F CB 1.708 40.634 39.000 -0.124 0.000 1.142 48 F HN 0.217 nan 8.300 nan 0.000 0.457 49 R N 2.166 122.692 120.500 0.043 0.000 2.628 49 R HA 0.481 4.821 4.340 -0.000 0.000 0.288 49 R C -1.259 175.062 176.300 0.035 0.000 0.980 49 R CA -1.165 54.941 56.100 0.011 0.000 0.891 49 R CB 2.756 33.041 30.300 -0.026 0.000 1.188 49 R HN 0.593 nan 8.270 nan 0.000 0.450 50 K N 2.854 123.269 120.400 0.025 0.000 2.307 50 K HA 0.478 4.798 4.320 -0.000 0.000 0.263 50 K C -0.587 176.019 176.600 0.011 0.000 0.973 50 K CA -0.290 56.008 56.287 0.019 0.000 0.846 50 K CB 1.586 34.094 32.500 0.012 0.000 1.100 50 K HN 0.384 nan 8.250 nan 0.000 0.438 51 I N 2.864 123.439 120.570 0.008 0.000 2.389 51 I HA 0.232 4.402 4.170 -0.000 0.000 0.288 51 I C -0.318 175.802 176.117 0.004 0.000 0.999 51 I CA -0.773 60.530 61.300 0.005 0.000 1.129 51 I CB 1.630 39.632 38.000 0.003 0.000 1.288 51 I HN 0.373 nan 8.210 nan 0.000 0.444 52 K N 8.744 129.147 120.400 0.003 0.000 2.263 52 K HA 0.330 4.650 4.320 -0.000 0.000 0.282 52 K C -1.754 174.847 176.600 0.002 0.000 1.089 52 K CA -1.391 54.898 56.287 0.002 0.000 0.907 52 K CB 1.054 33.555 32.500 0.002 0.000 1.148 52 K HN 0.257 nan 8.250 nan 0.000 0.470 53 P HA -0.131 nan 4.420 nan 0.000 0.216 53 P C -0.837 176.464 177.300 0.001 0.000 1.156 53 P CA 0.575 63.676 63.100 0.001 0.000 0.855 53 P CB 0.124 31.825 31.700 0.001 0.000 0.786 54 K N 1.189 121.589 120.400 0.001 0.000 4.637 54 K HA -0.212 4.108 4.320 -0.000 0.000 0.266 54 K C 0.618 177.219 176.600 0.001 0.000 0.693 54 K CA 0.581 56.868 56.287 0.001 0.000 0.637 54 K CB -1.727 30.773 32.500 0.000 0.000 2.120 54 K HN 0.265 nan 8.250 nan 0.000 0.385 55 N N 0.614 119.314 118.700 0.000 0.000 2.521 55 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 55 N C 0.469 175.979 175.510 0.000 0.000 1.146 55 N CA 0.978 54.028 53.050 0.000 0.000 0.893 55 N CB 0.242 38.729 38.487 0.000 0.000 0.975 55 N HN 0.441 nan 8.380 nan 0.000 0.451 56 S N -1.491 114.210 115.700 0.000 0.000 2.596 56 S HA -0.165 4.305 4.470 -0.000 0.000 0.260 56 S C 0.692 175.291 174.600 -0.000 0.000 1.282 56 S CA 1.336 59.536 58.200 -0.000 0.000 1.357 56 S CB -1.286 61.913 63.200 -0.000 0.000 1.674 56 S HN 0.641 nan 8.310 nan 0.000 0.641 57 K N 0.427 120.827 120.400 -0.000 0.000 2.373 57 K HA 0.211 4.531 4.320 -0.000 0.000 0.202 57 K C 0.156 176.756 176.600 -0.000 0.000 1.025 57 K CA -0.065 56.221 56.287 -0.000 0.000 1.115 57 K CB 0.431 32.931 32.500 -0.000 0.000 0.858 57 K HN 0.548 nan 8.250 nan 0.000 0.525 58 Q N 0.936 120.735 119.800 -0.000 0.000 2.256 58 Q HA 0.366 4.706 4.340 -0.000 0.000 0.254 58 Q C -0.220 175.780 176.000 0.000 0.000 0.916 58 Q CA -0.513 55.290 55.803 0.000 0.000 0.932 58 Q CB 1.675 30.413 28.738 0.000 0.000 1.207 58 Q HN 0.127 nan 8.270 nan 0.000 0.426 59 A N 2.731 125.551 122.820 0.000 0.000 2.292 59 A HA 0.068 4.388 4.320 -0.000 0.000 0.265 59 A C 0.078 177.663 177.584 0.001 0.000 1.133 59 A CA -0.294 51.743 52.037 -0.000 0.000 0.807 59 A CB 0.255 19.255 19.000 -0.000 0.000 1.102 59 A HN 0.802 nan 8.150 nan 0.000 0.502 60 E N -0.319 119.881 120.200 0.000 0.000 2.360 60 E HA 0.276 4.626 4.350 -0.000 0.000 0.269 60 E C 0.190 176.792 176.600 0.004 0.000 1.022 60 E CA -0.163 56.238 56.400 0.002 0.000 0.887 60 E CB 0.412 30.112 29.700 0.000 0.000 0.990 60 E HN 0.579 nan 8.360 nan 0.000 0.426 61 R N 2.427 122.931 120.500 0.006 0.000 2.828 61 R HA 0.491 4.831 4.340 -0.000 0.000 0.264 61 R C -0.624 175.684 176.300 0.015 0.000 1.022 61 R CA -0.908 55.197 56.100 0.009 0.000 1.021 61 R CB 1.444 31.747 30.300 0.006 0.000 1.163 61 R HN 0.417 nan 8.270 nan 0.000 0.494 62 E N 0.849 121.063 120.200 0.022 0.000 2.266 62 E HA 0.236 4.586 4.350 -0.000 0.000 0.268 62 E C -1.332 175.285 176.600 0.028 0.000 0.879 62 E CA -0.678 55.745 56.400 0.039 0.000 0.762 62 E CB 2.196 31.937 29.700 0.068 0.000 1.199 62 E HN 0.664 nan 8.360 nan 0.000 0.422 63 E N 2.646 122.856 120.200 0.016 0.000 2.222 63 E HA 0.333 4.683 4.350 -0.000 0.000 0.267 63 E C -1.081 175.460 176.600 -0.097 0.000 0.884 63 E CA -0.800 55.580 56.400 -0.033 0.000 0.764 63 E CB 2.476 32.149 29.700 -0.046 0.000 1.169 63 E HN 0.195 nan 8.360 nan 0.000 0.413 64 K N 2.804 123.105 120.400 -0.166 0.000 2.324 64 K HA 0.436 4.756 4.320 -0.000 0.000 0.253 64 K C -0.992 175.420 176.600 -0.314 0.000 0.932 64 K CA -0.715 55.336 56.287 -0.394 0.000 0.799 64 K CB 1.227 33.484 32.500 -0.406 0.000 1.154 64 K HN 0.429 nan 8.250 nan 0.000 0.425 65 R N 2.869 123.142 120.500 -0.379 0.000 2.409 65 R HA 0.281 4.621 4.340 -0.000 0.000 0.313 65 R C -0.857 175.307 176.300 -0.227 0.000 0.953 65 R CA -0.867 55.093 56.100 -0.233 0.000 0.849 65 R CB 1.960 32.159 30.300 -0.169 0.000 1.171 65 R HN 0.286 nan 8.270 nan 0.000 0.458 66 V N 6.005 125.828 119.914 -0.153 0.000 2.439 66 V HA 0.032 4.152 4.120 -0.000 0.000 0.271 66 V C 1.283 177.344 176.094 -0.055 0.000 1.040 66 V CA 0.434 62.671 62.300 -0.104 0.000 1.002 66 V CB 0.565 32.349 31.823 -0.066 0.000 1.000 66 V HN 0.755 nan 8.190 nan 0.000 0.477 67 L N 4.215 125.422 121.223 -0.025 0.000 2.356 67 L HA 0.549 4.889 4.340 -0.000 0.000 0.193 67 L C 1.442 178.330 176.870 0.031 0.000 1.087 67 L CA 0.978 55.829 54.840 0.019 0.000 0.817 67 L CB -0.402 41.700 42.059 0.072 0.000 1.035 67 L HN 0.874 nan 8.230 nan 0.000 0.482 68 G N 0.230 109.055 108.800 0.043 0.000 2.348 68 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.199 68 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.199 68 G C -1.517 173.419 174.900 0.059 0.000 1.235 68 G CA -0.322 44.803 45.100 0.043 0.000 1.264 68 G HN 0.003 nan 8.290 nan 0.000 0.543 69 L N 1.709 122.963 121.223 0.051 0.000 2.295 69 L HA 0.703 5.043 4.340 -0.000 0.000 0.288 69 L C 0.105 177.009 176.870 0.057 0.000 1.079 69 L CA -0.503 54.370 54.840 0.055 0.000 0.830 69 L CB 0.824 42.907 42.059 0.041 0.000 1.200 69 L HN 0.579 nan 8.230 nan 0.000 0.438 70 V N 6.385 126.343 119.914 0.073 0.000 2.513 70 V HA 0.381 4.501 4.120 -0.000 0.000 0.299 70 V C -0.120 176.000 176.094 0.044 0.000 1.035 70 V CA -0.689 61.648 62.300 0.062 0.000 0.889 70 V CB 1.837 33.715 31.823 0.092 0.000 0.988 70 V HN 0.652 nan 8.190 nan 0.000 0.440 71 L N 5.574 126.807 121.223 0.016 0.000 2.283 71 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 71 L C -0.831 176.013 176.870 -0.044 0.000 1.033 71 L CA -0.587 54.258 54.840 0.008 0.000 0.848 71 L CB 0.963 43.028 42.059 0.011 0.000 1.226 71 L HN 0.583 nan 8.230 nan 0.000 0.429 72 L N 5.389 126.567 121.223 -0.074 0.000 2.281 72 L HA 0.388 4.728 4.340 -0.000 0.000 0.285 72 L C 0.132 176.938 176.870 -0.107 0.000 1.074 72 L CA 0.039 54.765 54.840 -0.190 0.000 0.817 72 L CB 0.724 42.600 42.059 -0.304 0.000 1.168 72 L HN 0.524 nan 8.230 nan 0.000 0.434 73 R N 3.487 123.921 120.500 -0.110 0.000 2.442 73 R HA 0.159 4.499 4.340 -0.000 0.000 0.291 73 R C 1.093 177.368 176.300 -0.041 0.000 1.069 73 R CA 0.530 56.599 56.100 -0.052 0.000 1.022 73 R CB 0.858 31.128 30.300 -0.050 0.000 0.976 73 R HN 0.986 nan 8.270 nan 0.000 0.443 74 G N 2.050 110.856 108.800 0.010 0.000 2.443 74 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 74 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 74 G C 1.124 176.038 174.900 0.023 0.000 1.131 74 G CA 0.323 45.442 45.100 0.032 0.000 0.775 74 G HN 0.754 nan 8.290 nan 0.000 0.547 75 E N 0.746 120.956 120.200 0.018 0.000 2.267 75 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 75 E C 1.513 178.117 176.600 0.007 0.000 0.998 75 E CA 0.967 57.376 56.400 0.015 0.000 0.830 75 E CB -0.024 29.679 29.700 0.005 0.000 0.751 75 E HN 0.388 nan 8.360 nan 0.000 0.491 76 N N 0.336 119.033 118.700 -0.004 0.000 2.236 76 N HA 0.030 4.770 4.740 -0.000 0.000 0.196 76 N C -0.154 175.358 175.510 0.003 0.000 1.114 76 N CA -0.051 52.999 53.050 0.001 0.000 0.859 76 N CB 0.468 38.953 38.487 -0.002 0.000 0.982 76 N HN 0.142 nan 8.380 nan 0.000 0.493 77 L N 1.890 123.109 121.223 -0.007 0.000 2.319 77 L HA 0.126 4.466 4.340 -0.000 0.000 0.280 77 L C 1.072 177.941 176.870 -0.001 0.000 1.099 77 L CA -0.007 54.828 54.840 -0.008 0.000 0.828 77 L CB 1.221 43.264 42.059 -0.027 0.000 1.150 77 L HN -0.077 nan 8.230 nan 0.000 0.442 78 V N 0.804 120.720 119.914 0.003 0.000 3.572 78 V HA 0.447 4.567 4.120 -0.000 0.000 0.260 78 V C 0.541 176.627 176.094 -0.013 0.000 1.324 78 V CA 0.631 62.931 62.300 -0.001 0.000 1.068 78 V CB 0.220 32.047 31.823 0.006 0.000 0.837 78 V HN 0.729 nan 8.190 nan 0.000 0.450 79 S N 0.212 115.901 115.700 -0.018 0.000 2.546 79 S HA 0.783 5.253 4.470 -0.000 0.000 0.274 79 S C -1.164 173.400 174.600 -0.061 0.000 1.121 79 S CA -0.588 57.590 58.200 -0.036 0.000 0.887 79 S CB 1.929 65.113 63.200 -0.027 0.000 1.094 79 S HN 0.482 nan 8.310 nan 0.000 0.474 80 M N 3.961 123.503 119.600 -0.097 0.000 2.224 80 M HA 0.478 4.958 4.480 -0.000 0.000 0.281 80 M C -1.364 174.823 176.300 -0.187 0.000 1.025 80 M CA -0.137 55.070 55.300 -0.155 0.000 0.954 80 M CB 1.846 34.319 32.600 -0.211 0.000 1.639 80 M HN 0.873 nan 8.290 nan 0.000 0.461 81 T N 0.874 115.313 114.554 -0.192 0.000 2.883 81 T HA 0.649 4.999 4.350 -0.000 0.000 0.296 81 T C -0.635 173.922 174.700 -0.238 0.000 1.117 81 T CA -0.864 61.111 62.100 -0.208 0.000 1.006 81 T CB 1.687 70.478 68.868 -0.128 0.000 1.191 81 T HN 0.368 nan 8.240 nan 0.000 0.508 82 V N 2.626 122.385 119.914 -0.258 0.000 2.508 82 V HA 0.170 4.290 4.120 -0.000 0.000 0.281 82 V C 1.273 177.319 176.094 -0.079 0.000 1.041 82 V CA 0.025 62.205 62.300 -0.200 0.000 1.016 82 V CB 0.786 32.477 31.823 -0.221 0.000 0.984 82 V HN 0.952 nan 8.190 nan 0.000 0.478 83 E N 2.829 123.015 120.200 -0.023 0.000 2.127 83 E HA 0.224 4.574 4.350 -0.000 0.000 0.191 83 E C 0.787 177.407 176.600 0.033 0.000 0.964 83 E CA 0.962 57.360 56.400 -0.004 0.000 0.832 83 E CB 1.032 30.737 29.700 0.008 0.000 0.790 83 E HN 0.892 nan 8.360 nan 0.000 0.465 84 G N 0.874 109.732 108.800 0.096 0.000 2.506 84 G HA2 0.314 4.274 3.960 -0.000 0.000 0.292 84 G HA3 0.314 4.274 3.960 -0.000 0.000 0.292 84 G C -3.014 172.004 174.900 0.195 0.000 1.425 84 G CA -0.907 44.260 45.100 0.111 0.000 0.788 84 G HN -0.219 nan 8.290 nan 0.000 0.490 85 P HA 0.344 nan 4.420 nan 0.000 0.273 85 P C -2.724 174.484 177.300 -0.152 0.000 1.250 85 P CA -1.254 61.827 63.100 -0.032 0.000 0.793 85 P CB -0.206 31.477 31.700 -0.028 0.000 1.011 86 P HA 0.185 nan 4.420 nan 0.000 0.267 86 P C -2.213 175.023 177.300 -0.105 0.000 1.205 86 P CA -0.592 62.372 63.100 -0.227 0.000 0.765 86 P CB -1.096 30.427 31.700 -0.295 0.000 0.828 87 P HA 0.000 nan 4.420 nan 0.000 0.216 87 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 87 P CB 0.000 31.702 31.700 0.004 0.000 0.726