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 1f56_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVYNIGWSFN VNGARGKSFR AGDVLVFKYI KGQHNVVAVN GRGYAScSAP DATA SEQUENCE RGARTYSSGQ DRIKLTRGQN YFICSFPGHc GGGMKIAINA K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.019 19.000 0.031 0.000 0.831 2 V N 2.391 122.246 119.914 -0.098 0.000 2.394 2 V HA 0.576 4.698 4.120 0.003 0.000 0.282 2 V C -1.002 174.973 176.094 -0.197 0.000 1.031 2 V CA -0.138 62.133 62.300 -0.048 0.000 0.881 2 V CB 0.780 32.567 31.823 -0.060 0.000 0.982 2 V HN 0.718 nan 8.190 nan 0.000 0.451 3 Y N 2.609 122.898 120.300 -0.019 0.000 2.446 3 Y HA 0.495 5.047 4.550 0.003 0.000 0.345 3 Y C 0.203 176.053 175.900 -0.084 0.000 0.984 3 Y CA -1.069 57.021 58.100 -0.016 0.000 1.058 3 Y CB 1.694 40.210 38.460 0.094 0.000 1.220 3 Y HN 0.591 nan 8.280 nan 0.000 0.455 4 N N 2.628 121.358 118.700 0.050 0.000 2.421 4 N HA 0.513 5.255 4.740 0.003 0.000 0.285 4 N C -1.418 174.055 175.510 -0.061 0.000 1.027 4 N CA -0.448 52.581 53.050 -0.034 0.000 0.918 4 N CB 1.108 39.581 38.487 -0.022 0.000 1.152 4 N HN 0.337 nan 8.380 nan 0.000 0.485 5 I N 1.020 121.480 120.570 -0.183 0.000 2.378 5 I HA 0.352 4.524 4.170 0.003 0.000 0.291 5 I C 0.792 176.903 176.117 -0.009 0.000 0.992 5 I CA -0.818 60.369 61.300 -0.187 0.000 1.154 5 I CB 0.999 38.641 38.000 -0.596 0.000 1.315 5 I HN 0.530 nan 8.210 nan 0.000 0.448 6 G N 6.496 115.338 108.800 0.071 0.000 2.394 6 G HA2 0.068 4.030 3.960 0.003 0.000 0.298 6 G HA3 0.068 4.030 3.960 0.003 0.000 0.298 6 G C -0.652 174.381 174.900 0.221 0.000 1.087 6 G CA -0.407 44.770 45.100 0.129 0.000 1.035 6 G HN 0.712 nan 8.290 nan 0.000 0.420 7 W N 4.371 125.682 121.300 0.017 0.000 2.367 7 W HA 0.553 5.214 4.660 0.002 0.000 0.329 7 W C -0.302 176.058 176.519 -0.264 0.000 1.066 7 W CA -0.567 56.744 57.345 -0.057 0.000 1.435 7 W CB 1.108 30.611 29.460 0.073 0.000 1.296 7 W HN 0.494 nan 8.180 nan 0.000 0.401 8 S N 2.984 118.363 115.700 -0.535 0.000 2.790 8 S HA 0.339 4.811 4.470 0.003 0.000 0.292 8 S C 0.495 174.636 174.600 -0.764 0.000 1.197 8 S CA -0.560 57.178 58.200 -0.769 0.000 0.851 8 S CB 0.230 63.267 63.200 -0.271 0.000 1.217 8 S HN 0.305 nan 8.310 nan 0.000 0.526 9 F N 2.029 121.746 119.950 -0.389 0.000 2.161 9 F HA 0.108 4.636 4.527 0.003 0.000 0.300 9 F C 1.288 176.961 175.800 -0.210 0.000 1.089 9 F CA 0.897 58.716 58.000 -0.302 0.000 1.282 9 F CB -0.138 38.735 39.000 -0.212 0.000 1.010 9 F HN 0.294 nan 8.300 nan 0.000 0.485 10 N N 0.721 119.423 118.700 0.004 0.000 2.437 10 N HA 0.244 4.986 4.740 0.003 0.000 0.259 10 N C -0.925 174.567 175.510 -0.031 0.000 0.983 10 N CA -0.110 52.941 53.050 0.003 0.000 0.937 10 N CB 1.969 40.474 38.487 0.031 0.000 1.122 10 N HN -0.244 nan 8.380 nan 0.000 0.499 11 V N 3.250 123.157 119.914 -0.011 0.000 2.432 11 V HA 0.211 4.333 4.120 0.003 0.000 0.271 11 V C 0.254 176.392 176.094 0.073 0.000 1.046 11 V CA -0.563 61.766 62.300 0.047 0.000 0.945 11 V CB 0.466 32.364 31.823 0.124 0.000 0.992 11 V HN 0.500 nan 8.190 nan 0.000 0.471 12 N N 3.220 121.966 118.700 0.078 0.000 2.405 12 N HA 0.553 5.295 4.740 0.003 0.000 0.299 12 N C 0.967 176.518 175.510 0.068 0.000 1.075 12 N CA 0.386 53.476 53.050 0.066 0.000 0.884 12 N CB 1.790 40.309 38.487 0.054 0.000 1.194 12 N HN 0.952 nan 8.380 nan 0.000 0.491 13 G N -0.086 108.755 108.800 0.067 0.000 2.159 13 G HA2 -0.275 3.687 3.960 0.003 0.000 0.256 13 G HA3 -0.275 3.687 3.960 0.003 0.000 0.256 13 G C 0.745 175.714 174.900 0.115 0.000 0.977 13 G CA 0.556 45.702 45.100 0.078 0.000 0.652 13 G HN 0.756 nan 8.290 nan 0.000 0.531 14 A N -0.313 122.580 122.820 0.121 0.000 1.997 14 A HA 0.524 4.846 4.320 0.003 0.000 0.212 14 A C 1.543 179.248 177.584 0.202 0.000 1.178 14 A CA 0.988 53.138 52.037 0.187 0.000 0.698 14 A CB 0.060 19.140 19.000 0.134 0.000 0.842 14 A HN 0.496 nan 8.150 nan 0.000 0.458 15 R N -0.854 119.719 120.500 0.121 0.000 2.738 15 R HA 0.357 4.699 4.340 0.003 0.000 0.268 15 R C 0.997 177.317 176.300 0.033 0.000 1.062 15 R CA 0.587 56.737 56.100 0.083 0.000 1.158 15 R CB -0.055 30.283 30.300 0.064 0.000 1.046 15 R HN 0.583 nan 8.270 nan 0.000 0.493 16 G N 1.952 110.758 108.800 0.009 0.000 2.393 16 G HA2 -0.333 3.629 3.960 0.003 0.000 0.299 16 G HA3 -0.333 3.629 3.960 0.003 0.000 0.299 16 G C -0.500 174.342 174.900 -0.098 0.000 0.990 16 G CA 0.622 45.704 45.100 -0.031 0.000 1.118 16 G HN 0.462 nan 8.290 nan 0.000 0.513 17 K N -0.635 119.636 120.400 -0.216 0.000 2.469 17 K HA 0.569 4.891 4.320 0.003 0.000 0.254 17 K C -0.730 175.490 176.600 -0.633 0.000 0.939 17 K CA -0.783 55.219 56.287 -0.474 0.000 0.812 17 K CB 2.168 34.174 32.500 -0.823 0.000 1.301 17 K HN 0.024 nan 8.250 nan 0.000 0.433 18 S N 2.281 117.668 115.700 -0.521 0.000 2.474 18 S HA 0.423 4.895 4.470 0.003 0.000 0.320 18 S C -0.975 173.369 174.600 -0.427 0.000 1.067 18 S CA -0.670 57.322 58.200 -0.347 0.000 1.127 18 S CB -0.214 62.899 63.200 -0.144 0.000 0.971 18 S HN 0.322 nan 8.310 nan 0.000 0.472 19 F N 3.683 123.530 119.950 -0.172 0.000 2.379 19 F HA 0.632 5.161 4.527 0.003 0.000 0.332 19 F C 1.073 176.814 175.800 -0.099 0.000 1.096 19 F CA -0.827 57.044 58.000 -0.215 0.000 1.105 19 F CB 0.826 39.664 39.000 -0.270 0.000 1.189 19 F HN 0.170 nan 8.300 nan 0.000 0.515 20 R N 1.046 121.626 120.500 0.132 0.000 2.837 20 R HA 0.647 4.989 4.340 0.003 0.000 0.271 20 R C -0.822 175.517 176.300 0.065 0.000 0.993 20 R CA -1.430 54.715 56.100 0.075 0.000 0.931 20 R CB 1.429 31.765 30.300 0.059 0.000 1.206 20 R HN 0.722 nan 8.270 nan 0.000 0.474 21 A N 0.230 123.071 122.820 0.034 0.000 2.520 21 A HA 0.413 4.735 4.320 0.003 0.000 0.235 21 A C 1.278 178.883 177.584 0.034 0.000 1.065 21 A CA 1.242 53.292 52.037 0.022 0.000 0.764 21 A CB -0.420 18.585 19.000 0.008 0.000 1.002 21 A HN 1.029 nan 8.150 nan 0.000 0.502 22 G N 1.409 110.229 108.800 0.033 0.000 2.258 22 G HA2 -0.199 3.763 3.960 0.003 0.000 0.233 22 G HA3 -0.199 3.763 3.960 0.003 0.000 0.233 22 G C 0.065 174.999 174.900 0.057 0.000 1.006 22 G CA 0.361 45.484 45.100 0.038 0.000 0.620 22 G HN 0.845 nan 8.290 nan 0.000 0.511 23 D N 0.283 120.734 120.400 0.084 0.000 2.382 23 D HA 0.463 5.105 4.640 0.003 0.000 0.240 23 D C 0.421 176.781 176.300 0.099 0.000 1.146 23 D CA 0.247 54.333 54.000 0.143 0.000 0.897 23 D CB 1.662 42.600 40.800 0.230 0.000 1.197 23 D HN 0.227 nan 8.370 nan 0.000 0.432 24 V N 2.893 122.880 119.914 0.122 0.000 2.409 24 V HA 0.274 4.396 4.120 0.003 0.000 0.291 24 V C 0.204 176.326 176.094 0.046 0.000 1.020 24 V CA -0.725 61.605 62.300 0.049 0.000 0.848 24 V CB 1.249 33.087 31.823 0.025 0.000 0.990 24 V HN 0.291 nan 8.190 nan 0.000 0.430 25 L N 5.208 126.389 121.223 -0.070 0.000 2.312 25 L HA 0.590 4.932 4.340 0.003 0.000 0.281 25 L C -0.504 176.246 176.870 -0.199 0.000 1.070 25 L CA -0.700 54.019 54.840 -0.201 0.000 0.805 25 L CB 1.804 43.575 42.059 -0.480 0.000 1.174 25 L HN 0.356 nan 8.230 nan 0.000 0.434 26 V N 3.262 123.047 119.914 -0.214 0.000 2.334 26 V HA 0.315 4.437 4.120 0.003 0.000 0.281 26 V C -0.338 175.644 176.094 -0.185 0.000 1.016 26 V CA -0.472 61.757 62.300 -0.119 0.000 0.832 26 V CB 0.930 32.715 31.823 -0.063 0.000 0.999 26 V HN 0.352 nan 8.190 nan 0.000 0.439 27 F N 3.642 123.477 119.950 -0.192 0.000 2.420 27 F HA 0.495 5.024 4.527 0.003 0.000 0.352 27 F C 0.760 176.601 175.800 0.069 0.000 1.108 27 F CA -0.325 57.593 58.000 -0.138 0.000 1.162 27 F CB 0.978 39.744 39.000 -0.390 0.000 1.118 27 F HN 0.292 nan 8.300 nan 0.000 0.510 28 K N 4.845 125.426 120.400 0.301 0.000 2.323 28 K HA 0.552 4.874 4.320 0.003 0.000 0.259 28 K C -1.367 175.469 176.600 0.393 0.000 0.947 28 K CA -0.755 55.660 56.287 0.213 0.000 0.819 28 K CB 1.990 34.549 32.500 0.097 0.000 1.109 28 K HN 0.647 nan 8.250 nan 0.000 0.429 29 Y N -0.840 119.566 120.300 0.177 0.000 2.895 29 Y HA 0.466 5.019 4.550 0.004 0.000 0.339 29 Y C -1.160 174.846 175.900 0.176 0.000 1.363 29 Y CA -1.475 56.750 58.100 0.207 0.000 1.085 29 Y CB 0.480 39.130 38.460 0.317 0.000 1.500 29 Y HN 0.287 nan 8.280 nan 0.000 0.442 30 I N 2.763 123.501 120.570 0.280 0.000 2.352 30 I HA 0.234 4.406 4.170 0.003 0.000 0.290 30 I C 0.254 176.461 176.117 0.151 0.000 1.036 30 I CA -0.671 60.709 61.300 0.132 0.000 1.336 30 I CB 1.068 39.163 38.000 0.158 0.000 1.407 30 I HN 0.523 nan 8.210 nan 0.000 0.497 31 K N 5.230 125.632 120.400 0.003 0.000 2.530 31 K HA 0.002 4.324 4.320 0.003 0.000 0.280 31 K C 1.146 177.848 176.600 0.169 0.000 1.004 31 K CA 1.246 57.572 56.287 0.066 0.000 1.071 31 K CB 0.194 32.704 32.500 0.018 0.000 0.876 31 K HN 0.956 nan 8.250 nan 0.000 0.487 32 G N 2.828 111.784 108.800 0.260 0.000 2.253 32 G HA2 -0.250 3.712 3.960 0.003 0.000 0.251 32 G HA3 -0.250 3.712 3.960 0.003 0.000 0.251 32 G C 0.734 175.828 174.900 0.324 0.000 0.998 32 G CA 0.293 45.548 45.100 0.259 0.000 0.621 32 G HN 0.650 nan 8.290 nan 0.000 0.524 33 Q N -0.005 119.960 119.800 0.275 0.000 2.376 33 Q HA 0.203 4.545 4.340 0.003 0.000 0.206 33 Q C 0.897 176.758 176.000 -0.231 0.000 0.921 33 Q CA 1.090 56.941 55.803 0.080 0.000 0.911 33 Q CB 0.383 29.094 28.738 -0.046 0.000 1.032 33 Q HN 0.809 nan 8.270 nan 0.000 0.510 34 H N -0.465 118.650 119.070 0.074 0.000 2.933 34 H HA 0.394 4.953 4.556 0.004 0.000 0.310 34 H C -0.584 174.322 175.328 -0.704 0.000 1.351 34 H CA -0.761 54.884 56.048 -0.673 0.000 1.137 34 H CB 1.197 30.596 29.762 -0.605 0.000 1.853 34 H HN 0.073 nan 8.280 nan 0.000 0.539 35 N N -0.771 117.546 118.700 -0.638 0.000 2.853 35 N HA 0.388 5.130 4.740 0.003 0.000 0.258 35 N C -1.735 173.681 175.510 -0.156 0.000 1.444 35 N CA -0.676 52.214 53.050 -0.267 0.000 0.837 35 N CB 1.498 39.902 38.487 -0.139 0.000 1.489 35 N HN 0.231 nan 8.380 nan 0.000 0.529 36 V N 0.302 120.139 119.914 -0.128 0.000 2.444 36 V HA 0.557 4.679 4.120 0.003 0.000 0.294 36 V C -0.705 175.385 176.094 -0.007 0.000 1.022 36 V CA -0.748 61.388 62.300 -0.272 0.000 0.850 36 V CB 1.410 32.710 31.823 -0.872 0.000 0.992 36 V HN 0.561 nan 8.190 nan 0.000 0.426 37 V N 3.840 123.807 119.914 0.087 0.000 2.409 37 V HA 0.693 4.815 4.120 0.003 0.000 0.291 37 V C 0.487 176.703 176.094 0.202 0.000 1.020 37 V CA -0.721 61.665 62.300 0.142 0.000 0.848 37 V CB 1.797 33.681 31.823 0.101 0.000 0.990 37 V HN 0.963 nan 8.190 nan 0.000 0.430 38 A N 5.370 128.314 122.820 0.206 0.000 2.396 38 A HA 0.693 5.015 4.320 0.003 0.000 0.279 38 A C 0.071 177.650 177.584 -0.009 0.000 1.165 38 A CA -0.100 51.960 52.037 0.038 0.000 0.824 38 A CB 0.385 19.450 19.000 0.108 0.000 1.100 38 A HN 1.311 nan 8.150 nan 0.000 0.516 39 V N 0.916 120.805 119.914 -0.042 0.000 3.184 39 V HA 0.795 4.917 4.120 0.003 0.000 0.308 39 V C -0.291 175.828 176.094 0.042 0.000 1.243 39 V CA -0.895 61.415 62.300 0.016 0.000 1.058 39 V CB 1.770 33.621 31.823 0.047 0.000 1.183 39 V HN 0.927 nan 8.190 nan 0.000 0.471 40 N N -0.377 118.337 118.700 0.023 0.000 2.525 40 N HA 0.518 5.260 4.740 0.003 0.000 0.288 40 N C 1.003 176.389 175.510 -0.206 0.000 1.242 40 N CA -0.159 52.913 53.050 0.036 0.000 0.905 40 N CB 0.731 39.227 38.487 0.014 0.000 1.258 40 N HN 0.900 nan 8.380 nan 0.000 0.551 41 G N -0.199 108.434 108.800 -0.279 0.000 2.505 41 G HA2 -0.359 3.603 3.960 0.003 0.000 0.220 41 G HA3 -0.359 3.603 3.960 0.003 0.000 0.220 41 G C 1.380 176.104 174.900 -0.294 0.000 1.145 41 G CA 1.076 45.831 45.100 -0.576 0.000 0.761 41 G HN 0.697 nan 8.290 nan 0.000 0.571 42 R N 0.249 120.666 120.500 -0.138 0.000 2.073 42 R HA -0.020 4.322 4.340 0.003 0.000 0.234 42 R C 2.798 179.057 176.300 -0.070 0.000 1.134 42 R CA 1.682 57.736 56.100 -0.077 0.000 0.952 42 R CB -0.788 29.487 30.300 -0.043 0.000 0.850 42 R HN 0.309 nan 8.270 nan 0.000 0.433 43 G N -0.395 108.366 108.800 -0.066 0.000 2.422 43 G HA2 -0.336 3.626 3.960 0.003 0.000 0.218 43 G HA3 -0.336 3.626 3.960 0.003 0.000 0.218 43 G C 1.276 176.157 174.900 -0.032 0.000 1.146 43 G CA 0.822 45.901 45.100 -0.035 0.000 0.769 43 G HN 0.490 nan 8.290 nan 0.000 0.547 44 Y N 1.909 122.070 120.300 -0.231 0.000 2.181 44 Y HA 0.023 4.575 4.550 0.003 0.000 0.288 44 Y C 2.869 178.683 175.900 -0.142 0.000 1.146 44 Y CA 1.512 59.481 58.100 -0.218 0.000 1.164 44 Y CB -0.257 37.896 38.460 -0.512 0.000 0.982 44 Y HN 0.234 nan 8.280 nan 0.000 0.515 45 A N -0.834 121.947 122.820 -0.064 0.000 2.015 45 A HA -0.093 4.229 4.320 0.003 0.000 0.219 45 A C 2.078 179.601 177.584 -0.101 0.000 1.163 45 A CA 1.656 53.645 52.037 -0.080 0.000 0.646 45 A CB -0.879 18.111 19.000 -0.016 0.000 0.806 45 A HN 0.519 nan 8.150 nan 0.000 0.448 46 S N -3.587 112.062 115.700 -0.084 0.000 2.593 46 S HA 0.228 4.700 4.470 0.003 0.000 0.236 46 S C 0.404 174.968 174.600 -0.061 0.000 0.991 46 S CA 0.277 58.440 58.200 -0.061 0.000 0.963 46 S CB -1.021 62.156 63.200 -0.037 0.000 0.865 46 S HN 0.773 nan 8.310 nan 0.000 0.488 47 c N 1.853 120.398 118.600 -0.091 0.000 4.056 47 c HA -0.077 4.495 4.570 0.003 0.000 0.302 47 c C 0.557 174.637 174.090 -0.016 0.000 1.356 47 c CA 0.761 57.053 56.329 -0.062 0.000 2.074 47 c CB -2.962 39.516 42.510 -0.053 0.000 1.328 47 c HN 0.839 nan 8.230 nan 0.000 0.684 48 S N -0.031 115.662 115.700 -0.011 0.000 2.548 48 S HA 0.788 5.260 4.470 0.003 0.000 0.276 48 S C -0.285 174.322 174.600 0.013 0.000 1.129 48 S CA 0.324 58.527 58.200 0.005 0.000 0.931 48 S CB 1.519 64.717 63.200 -0.003 0.000 1.068 48 S HN 1.461 nan 8.310 nan 0.000 0.480 49 A N 5.661 128.496 122.820 0.025 0.000 2.328 49 A HA 0.725 5.046 4.320 0.003 0.000 0.284 49 A C -2.086 175.507 177.584 0.017 0.000 1.160 49 A CA -1.271 50.783 52.037 0.028 0.000 0.818 49 A CB -0.220 18.804 19.000 0.040 0.000 1.087 49 A HN 0.712 nan 8.150 nan 0.000 0.504 50 P HA 0.132 nan 4.420 nan 0.000 0.273 50 P C -0.198 177.106 177.300 0.007 0.000 1.250 50 P CA -0.668 62.435 63.100 0.006 0.000 0.793 50 P CB 0.432 32.134 31.700 0.004 0.000 1.011 51 R N 0.298 120.800 120.500 0.004 0.000 2.502 51 R HA 0.159 4.501 4.340 0.003 0.000 0.292 51 R C 0.941 177.242 176.300 0.001 0.000 0.998 51 R CA 1.040 57.142 56.100 0.002 0.000 1.056 51 R CB -1.058 29.243 30.300 0.001 0.000 0.939 51 R HN 0.841 nan 8.270 nan 0.000 0.411 52 G N 2.544 111.344 108.800 -0.001 0.000 2.249 52 G HA2 -0.330 3.632 3.960 0.003 0.000 0.273 52 G HA3 -0.330 3.632 3.960 0.003 0.000 0.273 52 G C 0.167 175.063 174.900 -0.007 0.000 1.036 52 G CA 0.286 45.382 45.100 -0.006 0.000 0.824 52 G HN 0.963 nan 8.290 nan 0.000 0.504 53 A N 0.169 122.988 122.820 -0.002 0.000 2.462 53 A HA 0.592 4.914 4.320 0.003 0.000 0.243 53 A C 1.079 178.652 177.584 -0.019 0.000 1.076 53 A CA -0.156 51.882 52.037 0.002 0.000 0.773 53 A CB 0.326 19.337 19.000 0.018 0.000 1.010 53 A HN 0.587 nan 8.150 nan 0.000 0.493 54 R N 1.788 122.277 120.500 -0.018 0.000 2.489 54 R HA 0.300 4.642 4.340 0.003 0.000 0.287 54 R C -0.680 175.523 176.300 -0.162 0.000 1.053 54 R CA 0.268 56.304 56.100 -0.107 0.000 1.036 54 R CB -0.050 30.225 30.300 -0.041 0.000 0.966 54 R HN 0.649 nan 8.270 nan 0.000 0.432 55 T N 2.848 117.193 114.554 -0.348 0.000 2.863 55 T HA 0.478 4.830 4.350 0.003 0.000 0.285 55 T C -1.008 173.356 174.700 -0.561 0.000 1.009 55 T CA -0.543 61.394 62.100 -0.271 0.000 0.989 55 T CB 0.850 69.657 68.868 -0.101 0.000 1.004 55 T HN 0.353 nan 8.240 nan 0.000 0.455 56 Y N 0.371 120.657 120.300 -0.024 0.000 2.391 56 Y HA 0.467 5.018 4.550 0.003 0.000 0.341 56 Y C 0.857 176.791 175.900 0.057 0.000 0.965 56 Y CA -0.915 57.178 58.100 -0.013 0.000 1.067 56 Y CB 2.173 40.581 38.460 -0.088 0.000 1.199 56 Y HN 0.661 nan 8.280 nan 0.000 0.450 57 S N -0.743 115.089 115.700 0.220 0.000 2.847 57 S HA -0.043 4.429 4.470 0.003 0.000 0.254 57 S C 1.468 176.202 174.600 0.223 0.000 1.039 57 S CA 0.253 58.613 58.200 0.266 0.000 1.113 57 S CB 0.280 63.594 63.200 0.189 0.000 1.092 57 S HN 0.725 nan 8.310 nan 0.000 0.620 58 S N 1.681 117.462 115.700 0.136 0.000 2.428 58 S HA 0.224 4.696 4.470 0.003 0.000 0.230 58 S C 1.837 176.329 174.600 -0.181 0.000 1.014 58 S CA 1.268 59.474 58.200 0.010 0.000 0.957 58 S CB -0.380 62.831 63.200 0.018 0.000 0.784 58 S HN 1.039 nan 8.310 nan 0.000 0.499 59 G N 0.306 108.795 108.800 -0.517 0.000 2.195 59 G HA2 -0.244 3.718 3.960 0.003 0.000 0.224 59 G HA3 -0.244 3.718 3.960 0.003 0.000 0.224 59 G C 0.121 174.683 174.900 -0.562 0.000 0.990 59 G CA 0.255 44.676 45.100 -1.131 0.000 0.639 59 G HN 0.722 nan 8.290 nan 0.000 0.514 60 Q N 1.084 120.742 119.800 -0.237 0.000 3.316 60 Q HA 0.245 4.587 4.340 0.003 0.000 0.295 60 Q C -1.459 174.529 176.000 -0.020 0.000 0.805 60 Q CA -0.412 55.339 55.803 -0.086 0.000 0.914 60 Q CB 0.311 29.008 28.738 -0.069 0.000 1.514 60 Q HN 0.392 nan 8.270 nan 0.000 0.387 61 D N 2.127 122.545 120.400 0.030 0.000 2.295 61 D HA 0.180 4.822 4.640 0.003 0.000 0.248 61 D C -0.316 175.961 176.300 -0.038 0.000 1.154 61 D CA -0.096 53.910 54.000 0.010 0.000 0.857 61 D CB 0.977 41.777 40.800 0.001 0.000 1.117 61 D HN 0.263 nan 8.370 nan 0.000 0.468 62 R N 2.371 122.829 120.500 -0.071 0.000 2.221 62 R HA 0.515 4.857 4.340 0.003 0.000 0.327 62 R C -0.128 176.063 176.300 -0.181 0.000 1.033 62 R CA -0.363 55.685 56.100 -0.086 0.000 0.887 62 R CB 1.139 31.413 30.300 -0.044 0.000 1.057 62 R HN 0.360 nan 8.270 nan 0.000 0.455 63 I N 2.799 123.245 120.570 -0.207 0.000 2.447 63 I HA 0.260 4.432 4.170 0.003 0.000 0.287 63 I C -0.087 175.963 176.117 -0.111 0.000 1.023 63 I CA -0.738 60.398 61.300 -0.274 0.000 1.083 63 I CB 2.018 39.738 38.000 -0.467 0.000 1.245 63 I HN 0.315 nan 8.210 nan 0.000 0.434 64 K N 6.048 126.418 120.400 -0.049 0.000 2.249 64 K HA 0.505 4.827 4.320 0.003 0.000 0.280 64 K C -0.687 175.927 176.600 0.024 0.000 1.033 64 K CA -0.492 55.793 56.287 -0.003 0.000 0.946 64 K CB 1.076 33.583 32.500 0.012 0.000 1.005 64 K HN 0.465 nan 8.250 nan 0.000 0.469 65 L N 2.325 123.561 121.223 0.020 0.000 2.395 65 L HA 0.254 4.596 4.340 0.003 0.000 0.269 65 L C 0.766 177.641 176.870 0.008 0.000 1.133 65 L CA -0.434 54.417 54.840 0.019 0.000 0.812 65 L CB 1.150 43.196 42.059 -0.021 0.000 1.125 65 L HN 0.756 nan 8.230 nan 0.000 0.452 66 T N -0.792 113.755 114.554 -0.011 0.000 2.940 66 T HA 0.399 4.751 4.350 0.003 0.000 0.288 66 T C -0.111 174.568 174.700 -0.036 0.000 1.033 66 T CA -1.022 61.068 62.100 -0.017 0.000 1.033 66 T CB 1.627 70.484 68.868 -0.019 0.000 1.079 66 T HN 0.528 nan 8.240 nan 0.000 0.496 67 R N 0.496 120.980 120.500 -0.027 0.000 2.538 67 R HA 0.455 4.797 4.340 0.003 0.000 0.282 67 R C 0.903 177.170 176.300 -0.056 0.000 1.009 67 R CA 1.682 57.763 56.100 -0.032 0.000 1.063 67 R CB -0.689 29.600 30.300 -0.019 0.000 0.945 67 R HN 1.269 nan 8.270 nan 0.000 0.414 68 G N 2.218 110.975 108.800 -0.071 0.000 2.466 68 G HA2 -0.184 3.778 3.960 0.003 0.000 0.316 68 G HA3 -0.184 3.778 3.960 0.003 0.000 0.316 68 G C -1.414 173.378 174.900 -0.180 0.000 1.270 68 G CA -0.884 44.154 45.100 -0.102 0.000 0.982 68 G HN 0.533 nan 8.290 nan 0.000 0.506 69 Q N 1.109 120.758 119.800 -0.251 0.000 2.313 69 Q HA 0.266 4.608 4.340 0.003 0.000 0.266 69 Q C 0.070 175.707 176.000 -0.605 0.000 0.989 69 Q CA 0.314 55.818 55.803 -0.498 0.000 0.890 69 Q CB 0.455 28.814 28.738 -0.632 0.000 1.200 69 Q HN 0.525 nan 8.270 nan 0.000 0.396 70 N N 3.384 121.679 118.700 -0.674 0.000 2.483 70 N HA 0.252 4.994 4.740 0.003 0.000 0.267 70 N C -1.210 173.813 175.510 -0.812 0.000 0.998 70 N CA -0.270 52.408 53.050 -0.621 0.000 0.918 70 N CB 1.062 39.368 38.487 -0.303 0.000 1.215 70 N HN 0.328 nan 8.380 nan 0.000 0.500 71 Y N 1.551 121.471 120.300 -0.634 0.000 2.360 71 Y HA 0.534 5.086 4.550 0.003 0.000 0.337 71 Y C -0.294 175.177 175.900 -0.714 0.000 1.039 71 Y CA -0.550 57.260 58.100 -0.483 0.000 1.109 71 Y CB 1.078 39.382 38.460 -0.261 0.000 1.201 71 Y HN 0.332 nan 8.280 nan 0.000 0.458 72 F N 3.627 123.744 119.950 0.277 0.000 2.578 72 F HA 0.709 5.238 4.527 0.004 0.000 0.311 72 F C -0.351 175.648 175.800 0.332 0.000 1.094 72 F CA -1.142 56.956 58.000 0.164 0.000 0.923 72 F CB 1.961 40.920 39.000 -0.069 0.000 1.230 72 F HN 0.326 nan 8.300 nan 0.000 0.450 73 I N -0.631 120.210 120.570 0.451 0.000 3.102 73 I HA 0.709 4.881 4.170 0.003 0.000 0.310 73 I C -1.598 174.744 176.117 0.375 0.000 1.246 73 I CA -0.850 60.698 61.300 0.413 0.000 0.979 73 I CB 2.054 40.179 38.000 0.209 0.000 1.267 73 I HN 0.682 nan 8.210 nan 0.000 0.451 74 C N 2.731 122.173 119.300 0.236 0.000 2.319 74 C HA 0.581 5.043 4.460 0.003 0.000 0.335 74 C C 1.613 176.625 174.990 0.036 0.000 1.274 74 C CA 0.364 59.422 59.018 0.067 0.000 1.806 74 C CB 0.760 28.414 27.740 -0.145 0.000 2.329 74 C HN 0.912 nan 8.230 nan 0.000 0.524 75 S N 4.526 120.242 115.700 0.028 0.000 2.575 75 S HA 0.235 4.707 4.470 0.003 0.000 0.215 75 S C 0.220 174.945 174.600 0.208 0.000 0.966 75 S CA -0.175 58.094 58.200 0.115 0.000 0.911 75 S CB -0.381 62.897 63.200 0.130 0.000 0.780 75 S HN 0.647 nan 8.310 nan 0.000 0.514 76 F N 3.347 123.206 119.950 -0.151 0.000 2.506 76 F HA 0.374 4.902 4.527 0.003 0.000 0.351 76 F C -2.209 173.433 175.800 -0.263 0.000 1.136 76 F CA -2.970 54.827 58.000 -0.339 0.000 1.298 76 F CB -0.746 37.791 39.000 -0.773 0.000 1.145 76 F HN 0.003 nan 8.300 nan 0.000 0.593 77 P HA 0.079 nan 4.420 nan 0.000 0.255 77 P C 0.715 178.116 177.300 0.169 0.000 1.161 77 P CA 1.592 64.725 63.100 0.055 0.000 0.768 77 P CB -0.055 31.653 31.700 0.014 0.000 0.746 78 G N 2.348 111.250 108.800 0.170 0.000 2.184 78 G HA2 -0.356 3.606 3.960 0.003 0.000 0.264 78 G HA3 -0.356 3.606 3.960 0.003 0.000 0.264 78 G C 1.107 176.215 174.900 0.347 0.000 0.975 78 G CA 0.411 45.637 45.100 0.211 0.000 0.642 78 G HN 0.655 nan 8.290 nan 0.000 0.536 79 H N -1.012 118.176 119.070 0.196 0.000 2.357 79 H HA -0.067 4.491 4.556 0.003 0.000 0.301 79 H C 2.891 178.255 175.328 0.061 0.000 1.082 79 H CA 1.301 57.476 56.048 0.212 0.000 1.342 79 H CB -0.066 29.748 29.762 0.087 0.000 1.389 79 H HN 0.546 nan 8.280 nan 0.000 0.511 80 c N 1.043 119.732 118.600 0.147 0.000 2.429 80 c HA -0.040 4.532 4.570 0.003 0.000 0.277 80 c C 3.069 177.169 174.090 0.018 0.000 1.262 80 c CA 1.204 57.555 56.329 0.037 0.000 1.733 80 c CB -1.332 41.193 42.510 0.025 0.000 2.010 80 c HN 0.671 nan 8.230 nan 0.000 0.483 81 G N -0.382 108.447 108.800 0.048 0.000 2.432 81 G HA2 0.027 3.989 3.960 0.003 0.000 0.219 81 G HA3 0.027 3.989 3.960 0.003 0.000 0.219 81 G C 1.641 176.558 174.900 0.029 0.000 1.135 81 G CA 1.015 46.128 45.100 0.022 0.000 0.767 81 G HN 0.703 nan 8.290 nan 0.000 0.550 82 G N -0.803 108.046 108.800 0.082 0.000 3.124 82 G HA2 0.398 4.360 3.960 0.003 0.000 0.212 82 G HA3 0.398 4.360 3.960 0.003 0.000 0.212 82 G C 1.091 176.046 174.900 0.091 0.000 1.181 82 G CA 0.489 45.636 45.100 0.079 0.000 0.803 82 G HN 1.349 nan 8.290 nan 0.000 0.529 83 G N -0.265 108.555 108.800 0.032 0.000 2.255 83 G HA2 -0.227 3.735 3.960 0.003 0.000 0.196 83 G HA3 -0.227 3.735 3.960 0.003 0.000 0.196 83 G C 0.627 175.467 174.900 -0.099 0.000 0.998 83 G CA -0.152 44.942 45.100 -0.010 0.000 0.656 83 G HN 0.312 nan 8.290 nan 0.000 0.490 84 M N 2.144 121.625 119.600 -0.198 0.000 3.011 84 M HA 0.331 4.812 4.480 0.003 0.000 0.292 84 M C 0.316 176.501 176.300 -0.192 0.000 1.440 84 M CA 0.556 55.559 55.300 -0.494 0.000 1.552 84 M CB -0.232 31.901 32.600 -0.778 0.000 1.187 84 M HN 0.446 nan 8.290 nan 0.000 0.520 85 K N 2.732 123.162 120.400 0.051 0.000 2.578 85 K HA 0.766 5.088 4.320 0.003 0.000 0.269 85 K C -1.554 175.361 176.600 0.526 0.000 0.941 85 K CA -0.915 55.581 56.287 0.349 0.000 0.847 85 K CB 1.948 34.491 32.500 0.073 0.000 1.397 85 K HN 0.578 nan 8.250 nan 0.000 0.422 86 I N -1.714 119.280 120.570 0.707 0.000 2.692 86 I HA 0.698 4.870 4.170 0.003 0.000 0.293 86 I C -1.312 175.045 176.117 0.399 0.000 1.200 86 I CA -1.104 60.526 61.300 0.549 0.000 1.036 86 I CB 2.398 40.669 38.000 0.453 0.000 1.258 86 I HN 0.750 nan 8.210 nan 0.000 0.421 87 A N 7.273 130.180 122.820 0.144 0.000 2.267 87 A HA 0.830 5.151 4.320 0.003 0.000 0.315 87 A C -0.665 176.814 177.584 -0.175 0.000 1.297 87 A CA -0.453 51.477 52.037 -0.178 0.000 0.865 87 A CB 0.416 19.209 19.000 -0.345 0.000 1.165 87 A HN 0.708 nan 8.150 nan 0.000 0.513 88 I N 2.302 122.712 120.570 -0.266 0.000 2.378 88 I HA 0.228 4.400 4.170 0.003 0.000 0.291 88 I C -0.259 175.686 176.117 -0.286 0.000 0.992 88 I CA -0.707 60.426 61.300 -0.279 0.000 1.154 88 I CB 2.042 39.776 38.000 -0.444 0.000 1.315 88 I HN 0.694 nan 8.210 nan 0.000 0.448 89 N N 5.189 123.793 118.700 -0.160 0.000 2.457 89 N HA 0.490 5.232 4.740 0.003 0.000 0.250 89 N C -0.656 174.829 175.510 -0.041 0.000 0.982 89 N CA -0.258 52.718 53.050 -0.122 0.000 0.941 89 N CB 1.218 39.661 38.487 -0.074 0.000 1.120 89 N HN 0.697 nan 8.380 nan 0.000 0.505 90 A N 3.661 126.441 122.820 -0.066 0.000 2.289 90 A HA 0.445 4.767 4.320 0.003 0.000 0.298 90 A C 0.099 177.680 177.584 -0.005 0.000 1.208 90 A CA -0.557 51.476 52.037 -0.006 0.000 0.845 90 A CB 0.362 19.346 19.000 -0.027 0.000 1.125 90 A HN 0.563 nan 8.150 nan 0.000 0.517 91 K N 0.000 120.410 120.400 0.017 0.000 2.780 91 K HA 0.000 4.322 4.320 0.003 0.000 0.191 91 K CA 0.000 56.291 56.287 0.006 0.000 0.838 91 K CB 0.000 32.505 32.500 0.008 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543