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 1x1w_1_E DATA FIRST_RESID 0 DATA SEQUENCE MKKAVINGEQ IRSISDLHQT LKKELALPEY YGENLDALWD ALTGWVEYPL DATA SEQUENCE VLEWRQFEQS KQLTENGAES VLQVFREAKA AGADITIILS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.314 176.300 0.023 0.000 1.140 0 M CA 0.000 55.318 55.300 0.029 0.000 0.988 0 M CB 0.000 32.609 32.600 0.016 0.000 1.302 1 K N 2.139 122.548 120.400 0.015 0.000 2.260 1 K HA 0.256 4.574 4.320 -0.004 0.000 0.191 1 K C -0.055 176.553 176.600 0.013 0.000 1.076 1 K CA 1.359 57.652 56.287 0.010 0.000 1.077 1 K CB -0.034 32.468 32.500 0.003 0.000 1.423 1 K HN 0.394 nan 8.250 nan 0.000 0.462 2 K N -1.556 118.848 120.400 0.007 0.000 2.636 2 K HA 0.490 4.808 4.320 -0.004 0.000 0.268 2 K C -2.171 174.425 176.600 -0.008 0.000 0.958 2 K CA -0.279 56.011 56.287 0.005 0.000 0.875 2 K CB 1.145 33.647 32.500 0.004 0.000 1.382 2 K HN 0.431 nan 8.250 nan 0.000 0.405 3 A N 2.907 125.718 122.820 -0.016 0.000 2.303 3 A HA 0.669 4.987 4.320 -0.004 0.000 0.320 3 A C -1.100 176.447 177.584 -0.062 0.000 1.192 3 A CA -0.627 51.386 52.037 -0.038 0.000 0.821 3 A CB 1.335 20.312 19.000 -0.038 0.000 1.188 3 A HN 0.296 nan 8.150 nan 0.000 0.492 4 V N 3.644 123.517 119.914 -0.069 0.000 2.459 4 V HA 0.428 4.546 4.120 -0.004 0.000 0.295 4 V C -0.295 175.718 176.094 -0.135 0.000 1.029 4 V CA -0.246 62.007 62.300 -0.079 0.000 0.874 4 V CB 1.511 33.309 31.823 -0.042 0.000 0.985 4 V HN 0.751 nan 8.190 nan 0.000 0.438 5 I N 3.689 124.138 120.570 -0.203 0.000 2.359 5 I HA 0.328 4.496 4.170 -0.004 0.000 0.284 5 I C -0.053 175.936 176.117 -0.213 0.000 1.018 5 I CA -0.453 60.649 61.300 -0.330 0.000 1.173 5 I CB 1.230 38.773 38.000 -0.762 0.000 1.326 5 I HN 0.561 nan 8.210 nan 0.000 0.462 6 N N 4.842 123.469 118.700 -0.121 0.000 2.410 6 N HA 0.065 4.803 4.740 -0.004 0.000 0.281 6 N C 1.455 176.959 175.510 -0.011 0.000 1.241 6 N CA 0.200 53.228 53.050 -0.035 0.000 0.998 6 N CB 0.947 39.417 38.487 -0.028 0.000 1.376 6 N HN 0.769 nan 8.380 nan 0.000 0.490 7 G N 1.877 110.734 108.800 0.095 0.000 2.516 7 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.221 7 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.221 7 G C 1.180 176.132 174.900 0.088 0.000 1.107 7 G CA 0.804 46.021 45.100 0.195 0.000 0.747 7 G HN 0.725 nan 8.290 nan 0.000 0.567 8 E N -0.613 119.619 120.200 0.054 0.000 2.216 8 E HA -0.025 4.322 4.350 -0.004 0.000 0.192 8 E C 1.577 178.184 176.600 0.011 0.000 0.988 8 E CA 0.488 56.906 56.400 0.029 0.000 0.834 8 E CB -0.056 29.660 29.700 0.026 0.000 0.772 8 E HN 0.295 nan 8.360 nan 0.000 0.479 9 Q N 0.620 120.421 119.800 0.001 0.000 2.222 9 Q HA 0.191 4.529 4.340 -0.004 0.000 0.206 9 Q C -0.071 175.919 176.000 -0.016 0.000 0.877 9 Q CA 0.010 55.807 55.803 -0.010 0.000 0.958 9 Q CB 0.696 29.422 28.738 -0.019 0.000 1.075 9 Q HN 0.331 nan 8.270 nan 0.000 0.483 10 I N 1.723 122.287 120.570 -0.010 0.000 2.260 10 I HA 0.123 4.290 4.170 -0.004 0.000 0.297 10 I C 1.452 177.568 176.117 -0.002 0.000 1.143 10 I CA 0.134 61.427 61.300 -0.012 0.000 1.271 10 I CB 0.345 38.346 38.000 0.000 0.000 1.461 10 I HN 0.039 nan 8.210 nan 0.000 0.530 11 R N 3.178 123.677 120.500 -0.002 0.000 2.070 11 R HA -0.074 4.263 4.340 -0.004 0.000 0.232 11 R C 0.935 177.240 176.300 0.008 0.000 1.138 11 R CA 1.378 57.480 56.100 0.003 0.000 0.936 11 R CB -0.036 30.266 30.300 0.004 0.000 0.839 11 R HN 0.719 nan 8.270 nan 0.000 0.429 12 S N -1.528 114.180 115.700 0.014 0.000 2.811 12 S HA 0.262 4.730 4.470 -0.004 0.000 0.311 12 S C 0.848 175.468 174.600 0.033 0.000 1.152 12 S CA -0.961 57.254 58.200 0.024 0.000 0.864 12 S CB 1.154 64.372 63.200 0.029 0.000 1.226 12 S HN 0.182 nan 8.310 nan 0.000 0.541 13 I N 0.874 121.474 120.570 0.051 0.000 2.353 13 I HA -0.106 4.062 4.170 -0.004 0.000 0.248 13 I C 1.999 178.183 176.117 0.113 0.000 1.119 13 I CA 1.198 62.539 61.300 0.068 0.000 1.417 13 I CB -0.326 37.736 38.000 0.103 0.000 1.078 13 I HN 0.736 nan 8.210 nan 0.000 0.421 14 S N 0.586 116.360 115.700 0.123 0.000 2.382 14 S HA -0.237 4.230 4.470 -0.004 0.000 0.228 14 S C 1.625 176.293 174.600 0.114 0.000 1.027 14 S CA 1.687 59.974 58.200 0.144 0.000 0.991 14 S CB -0.414 62.836 63.200 0.084 0.000 0.823 14 S HN 0.566 nan 8.310 nan 0.000 0.469 15 D N 1.230 121.668 120.400 0.063 0.000 2.123 15 D HA -0.098 4.540 4.640 -0.004 0.000 0.196 15 D C 1.872 178.184 176.300 0.019 0.000 0.992 15 D CA 0.665 54.685 54.000 0.035 0.000 0.833 15 D CB -0.331 40.477 40.800 0.014 0.000 0.954 15 D HN 0.244 nan 8.370 nan 0.000 0.455 16 L N 0.537 121.760 121.223 -0.001 0.000 2.017 16 L HA -0.143 4.194 4.340 -0.004 0.000 0.208 16 L C 2.286 179.128 176.870 -0.046 0.000 1.073 16 L CA 1.834 56.631 54.840 -0.072 0.000 0.745 16 L CB -0.944 41.053 42.059 -0.103 0.000 0.894 16 L HN 0.178 nan 8.230 nan 0.000 0.432 17 H N -0.471 118.661 119.070 0.104 0.000 2.387 17 H HA -0.127 4.427 4.556 -0.004 0.000 0.299 17 H C 2.210 177.642 175.328 0.174 0.000 1.090 17 H CA 1.835 58.005 56.048 0.203 0.000 1.332 17 H CB 0.009 29.902 29.762 0.218 0.000 1.386 17 H HN 0.563 nan 8.280 nan 0.000 0.516 18 Q N -0.415 119.513 119.800 0.213 0.000 2.124 18 Q HA -0.096 4.242 4.340 -0.004 0.000 0.202 18 Q C 2.206 178.233 176.000 0.046 0.000 0.977 18 Q CA 1.727 57.604 55.803 0.122 0.000 0.850 18 Q CB 0.056 28.841 28.738 0.078 0.000 0.901 18 Q HN 0.349 nan 8.270 nan 0.000 0.429 19 T N 1.338 115.897 114.554 0.009 0.000 2.737 19 T HA -0.075 4.273 4.350 -0.004 0.000 0.265 19 T C 1.870 176.530 174.700 -0.066 0.000 1.038 19 T CA 0.798 62.869 62.100 -0.047 0.000 1.144 19 T CB -0.180 68.632 68.868 -0.093 0.000 0.866 19 T HN 0.169 nan 8.240 nan 0.000 0.434 20 L N 0.918 122.106 121.223 -0.059 0.000 2.042 20 L HA -0.131 4.207 4.340 -0.004 0.000 0.210 20 L C 2.704 179.489 176.870 -0.140 0.000 1.076 20 L CA 1.455 56.255 54.840 -0.066 0.000 0.749 20 L CB -0.536 41.528 42.059 0.008 0.000 0.893 20 L HN 0.250 nan 8.230 nan 0.000 0.432 21 K N 0.125 120.419 120.400 -0.177 0.000 2.103 21 K HA -0.197 4.121 4.320 -0.004 0.000 0.207 21 K C 2.120 178.629 176.600 -0.151 0.000 1.048 21 K CA 1.227 57.349 56.287 -0.276 0.000 0.930 21 K CB 0.192 32.608 32.500 -0.140 0.000 0.716 21 K HN 0.112 nan 8.250 nan 0.000 0.444 22 K N 0.583 120.932 120.400 -0.085 0.000 2.098 22 K HA -0.024 4.294 4.320 -0.004 0.000 0.203 22 K C 1.988 178.553 176.600 -0.058 0.000 1.051 22 K CA 0.903 57.155 56.287 -0.060 0.000 0.957 22 K CB -0.057 32.419 32.500 -0.040 0.000 0.738 22 K HN 0.209 nan 8.250 nan 0.000 0.447 23 E N 0.862 121.023 120.200 -0.064 0.000 2.150 23 E HA -0.054 4.294 4.350 -0.004 0.000 0.193 23 E C 1.714 178.287 176.600 -0.044 0.000 0.985 23 E CA 0.772 57.139 56.400 -0.056 0.000 0.814 23 E CB 0.131 29.788 29.700 -0.073 0.000 0.752 23 E HN 0.258 nan 8.360 nan 0.000 0.466 24 L N -0.120 121.071 121.223 -0.052 0.000 2.728 24 L HA 0.322 4.660 4.340 -0.004 0.000 0.238 24 L C 0.527 177.374 176.870 -0.039 0.000 1.143 24 L CA -0.119 54.700 54.840 -0.035 0.000 0.937 24 L CB 0.070 42.121 42.059 -0.014 0.000 1.225 24 L HN -0.087 nan 8.230 nan 0.000 0.507 25 A N 1.089 123.881 122.820 -0.047 0.000 2.560 25 A HA -0.202 4.116 4.320 -0.004 0.000 0.299 25 A C 0.426 178.025 177.584 0.025 0.000 1.484 25 A CA 0.518 52.550 52.037 -0.007 0.000 0.749 25 A CB -2.208 16.809 19.000 0.029 0.000 1.072 25 A HN 0.378 nan 8.150 nan 0.000 0.426 26 L N 0.524 121.641 121.223 -0.176 0.000 2.476 26 L HA 0.359 4.696 4.340 -0.004 0.000 0.255 26 L C -1.154 175.381 176.870 -0.558 0.000 1.218 26 L CA -1.884 52.699 54.840 -0.427 0.000 0.819 26 L CB -0.062 41.566 42.059 -0.719 0.000 1.119 26 L HN 0.357 nan 8.230 nan 0.000 0.485 27 P HA 0.021 nan 4.420 nan 0.000 0.268 27 P C 0.185 177.037 177.300 -0.746 0.000 1.208 27 P CA 0.140 62.402 63.100 -1.396 0.000 0.777 27 P CB 0.469 30.567 31.700 -2.670 0.000 0.875 28 E N 1.810 121.715 120.200 -0.492 0.000 2.265 28 E HA -0.204 4.144 4.350 -0.004 0.000 0.196 28 E C 1.381 177.895 176.600 -0.143 0.000 0.996 28 E CA 1.512 57.788 56.400 -0.206 0.000 0.832 28 E CB -1.447 28.212 29.700 -0.068 0.000 0.756 28 E HN 0.760 nan 8.360 nan 0.000 0.491 29 Y N -2.341 117.902 120.300 -0.094 0.000 2.470 29 Y HA 0.389 4.935 4.550 -0.006 0.000 0.284 29 Y C 0.624 176.480 175.900 -0.073 0.000 1.188 29 Y CA -1.913 56.141 58.100 -0.077 0.000 1.269 29 Y CB -1.414 36.996 38.460 -0.083 0.000 1.094 29 Y HN 0.180 nan 8.280 nan 0.000 0.518 30 Y N 2.735 122.893 120.300 -0.237 0.000 2.996 30 Y HA 0.115 4.662 4.550 -0.004 0.000 0.347 30 Y C 1.597 177.465 175.900 -0.054 0.000 1.276 30 Y CA 0.390 58.389 58.100 -0.168 0.000 1.601 30 Y CB 0.872 39.198 38.460 -0.224 0.000 1.193 30 Y HN 0.367 nan 8.280 nan 0.000 0.582 31 G N 3.639 112.130 108.800 -0.515 0.000 2.744 31 G HA2 -0.080 3.877 3.960 -0.004 0.000 0.211 31 G HA3 -0.080 3.877 3.960 -0.004 0.000 0.211 31 G C 0.146 174.597 174.900 -0.748 0.000 1.143 31 G CA 0.361 45.168 45.100 -0.487 0.000 0.788 31 G HN 0.911 nan 8.290 nan 0.000 0.534 32 E N -0.279 119.026 120.200 -1.492 0.000 2.210 32 E HA -0.245 4.103 4.350 -0.004 0.000 0.201 32 E C -0.264 175.607 176.600 -1.215 0.000 1.339 32 E CA 0.667 56.346 56.400 -1.203 0.000 0.699 32 E CB -1.689 27.747 29.700 -0.439 0.000 1.126 32 E HN 0.860 nan 8.360 nan 0.000 0.355 33 N N -1.894 116.160 118.700 -1.076 0.000 2.927 33 N HA 0.326 5.064 4.740 -0.004 0.000 0.248 33 N C 0.265 175.693 175.510 -0.137 0.000 1.443 33 N CA -0.973 51.758 53.050 -0.532 0.000 0.870 33 N CB 0.409 38.729 38.487 -0.278 0.000 1.444 33 N HN -0.057 nan 8.380 nan 0.000 0.519 34 L N -0.536 120.740 121.223 0.088 0.000 2.131 34 L HA -0.106 4.231 4.340 -0.004 0.000 0.210 34 L C 0.880 177.842 176.870 0.155 0.000 1.092 34 L CA 1.364 56.314 54.840 0.184 0.000 0.759 34 L CB -0.454 41.700 42.059 0.158 0.000 0.903 34 L HN 0.640 nan 8.230 nan 0.000 0.435 35 D N 0.334 120.781 120.400 0.079 0.000 2.144 35 D HA -0.114 4.524 4.640 -0.004 0.000 0.200 35 D C 2.243 178.642 176.300 0.164 0.000 0.978 35 D CA 1.444 55.510 54.000 0.110 0.000 0.833 35 D CB 0.144 40.969 40.800 0.042 0.000 0.961 35 D HN 0.324 nan 8.370 nan 0.000 0.470 36 A N 1.018 123.874 122.820 0.061 0.000 1.930 36 A HA -0.116 4.202 4.320 -0.004 0.000 0.217 36 A C 2.161 179.901 177.584 0.259 0.000 1.175 36 A CA 0.747 52.820 52.037 0.061 0.000 0.627 36 A CB -0.561 18.291 19.000 -0.248 0.000 0.815 36 A HN 0.204 nan 8.150 nan 0.000 0.443 37 L N -0.665 120.752 121.223 0.323 0.000 2.046 37 L HA -0.127 4.210 4.340 -0.004 0.000 0.208 37 L C 2.292 179.272 176.870 0.183 0.000 1.077 37 L CA 2.142 57.192 54.840 0.350 0.000 0.747 37 L CB -0.707 41.565 42.059 0.355 0.000 0.896 37 L HN 0.705 nan 8.230 nan 0.000 0.432 38 W N 0.594 121.923 121.300 0.050 0.000 2.354 38 W HA -0.287 4.371 4.660 -0.002 0.000 0.315 38 W C 2.102 178.651 176.519 0.051 0.000 1.206 38 W CA 1.951 59.310 57.345 0.023 0.000 1.290 38 W CB -0.503 28.977 29.460 0.033 0.000 1.152 38 W HN 0.430 nan 8.180 nan 0.000 0.489 39 D N 0.617 121.096 120.400 0.132 0.000 2.116 39 D HA -0.204 4.434 4.640 -0.004 0.000 0.193 39 D C 2.359 178.655 176.300 -0.007 0.000 0.998 39 D CA 2.832 56.856 54.000 0.040 0.000 0.836 39 D CB -0.549 40.350 40.800 0.164 0.000 0.951 39 D HN 0.079 nan 8.370 nan 0.000 0.449 40 A N -0.200 122.646 122.820 0.042 0.000 1.969 40 A HA -0.051 4.267 4.320 -0.004 0.000 0.218 40 A C 2.394 179.975 177.584 -0.005 0.000 1.169 40 A CA 0.961 53.013 52.037 0.024 0.000 0.635 40 A CB -0.660 18.299 19.000 -0.067 0.000 0.810 40 A HN 0.386 nan 8.150 nan 0.000 0.445 41 L N -0.434 120.723 121.223 -0.110 0.000 2.240 41 L HA -0.068 4.270 4.340 -0.004 0.000 0.211 41 L C 2.538 179.351 176.870 -0.096 0.000 1.106 41 L CA 1.619 56.388 54.840 -0.118 0.000 0.793 41 L CB -0.375 41.543 42.059 -0.236 0.000 0.927 41 L HN 0.628 nan 8.230 nan 0.000 0.446 42 T N -4.971 109.403 114.554 -0.299 0.000 3.040 42 T HA 0.185 4.533 4.350 -0.004 0.000 0.250 42 T C 1.129 175.763 174.700 -0.110 0.000 1.058 42 T CA 0.482 62.402 62.100 -0.299 0.000 0.988 42 T CB 0.664 69.103 68.868 -0.715 0.000 0.993 42 T HN 0.247 nan 8.240 nan 0.000 0.519 43 G N -0.563 108.221 108.800 -0.026 0.000 5.021 43 G HA2 0.387 4.345 3.960 -0.004 0.000 0.254 43 G HA3 0.387 4.345 3.960 -0.004 0.000 0.254 43 G C -0.011 175.004 174.900 0.192 0.000 0.932 43 G CA -0.292 44.847 45.100 0.064 0.000 0.743 43 G HN 0.343 nan 8.290 nan 0.000 0.441 44 W N 0.347 121.601 121.300 -0.078 0.000 5.194 44 W HA 0.131 4.791 4.660 0.000 0.000 0.160 44 W C -0.051 176.372 176.519 -0.161 0.000 1.096 44 W CA 0.939 58.230 57.345 -0.090 0.000 1.802 44 W CB 0.069 29.485 29.460 -0.074 0.000 0.525 44 W HN 0.258 nan 8.180 nan 0.000 1.087 45 V N 3.094 123.052 119.914 0.072 0.000 2.843 45 V HA 0.248 4.366 4.120 -0.004 0.000 0.305 45 V C 0.156 175.950 176.094 -0.500 0.000 1.065 45 V CA -0.075 62.122 62.300 -0.171 0.000 1.116 45 V CB 0.735 32.426 31.823 -0.220 0.000 0.968 45 V HN 0.238 nan 8.190 nan 0.000 0.487 46 E N 3.175 123.105 120.200 -0.451 0.000 2.283 46 E HA 0.515 4.863 4.350 -0.004 0.000 0.271 46 E C -1.483 174.771 176.600 -0.577 0.000 1.031 46 E CA -0.778 55.368 56.400 -0.422 0.000 0.868 46 E CB 1.085 30.648 29.700 -0.228 0.000 1.094 46 E HN 0.725 nan 8.360 nan 0.000 0.401 47 Y N 0.266 120.552 120.300 -0.023 0.000 2.587 47 Y HA 0.387 4.935 4.550 -0.004 0.000 0.337 47 Y C -2.006 173.888 175.900 -0.010 0.000 1.065 47 Y CA -2.592 55.503 58.100 -0.008 0.000 1.126 47 Y CB 0.863 39.319 38.460 -0.007 0.000 1.279 47 Y HN 0.537 nan 8.280 nan 0.000 0.489 48 P HA 0.217 nan 4.420 nan 0.000 0.271 48 P C -1.468 175.979 177.300 0.246 0.000 1.216 48 P CA -0.260 62.982 63.100 0.237 0.000 0.776 48 P CB 0.538 32.306 31.700 0.115 0.000 0.881 49 L N 4.158 125.603 121.223 0.371 0.000 2.356 49 L HA 0.481 4.818 4.340 -0.004 0.000 0.277 49 L C -1.256 175.727 176.870 0.188 0.000 0.996 49 L CA -0.641 54.362 54.840 0.270 0.000 0.822 49 L CB 1.750 44.048 42.059 0.398 0.000 1.256 49 L HN 0.081 nan 8.230 nan 0.000 0.413 50 V N 6.317 126.298 119.914 0.111 0.000 2.378 50 V HA 0.449 4.567 4.120 -0.004 0.000 0.288 50 V C -0.559 175.556 176.094 0.036 0.000 1.016 50 V CA -0.549 61.792 62.300 0.068 0.000 0.840 50 V CB 1.439 33.288 31.823 0.043 0.000 0.994 50 V HN 0.677 nan 8.190 nan 0.000 0.431 51 L N 4.644 125.872 121.223 0.008 0.000 2.294 51 L HA 0.581 4.919 4.340 -0.004 0.000 0.283 51 L C -0.092 176.755 176.870 -0.039 0.000 1.015 51 L CA 0.158 54.953 54.840 -0.074 0.000 0.831 51 L CB 1.317 43.221 42.059 -0.258 0.000 1.217 51 L HN 0.783 nan 8.230 nan 0.000 0.420 52 E N 5.102 125.290 120.200 -0.020 0.000 2.134 52 E HA 0.128 4.476 4.350 -0.004 0.000 0.278 52 E C -1.699 174.955 176.600 0.089 0.000 0.959 52 E CA -0.667 55.755 56.400 0.036 0.000 0.783 52 E CB 0.757 30.470 29.700 0.023 0.000 1.095 52 E HN 0.667 nan 8.360 nan 0.000 0.399 53 W N 7.241 128.516 121.300 -0.043 0.000 2.363 53 W HA 0.324 4.982 4.660 -0.004 0.000 0.314 53 W C -0.573 175.978 176.519 0.053 0.000 0.994 53 W CA -1.007 56.344 57.345 0.010 0.000 1.449 53 W CB 0.472 29.964 29.460 0.052 0.000 1.248 53 W HN 0.609 nan 8.180 nan 0.000 0.409 54 R N 3.485 124.199 120.500 0.356 0.000 2.641 54 R HA 0.035 4.373 4.340 -0.004 0.000 0.269 54 R C 0.810 177.303 176.300 0.321 0.000 1.074 54 R CA -0.124 56.128 56.100 0.254 0.000 1.133 54 R CB 0.506 30.884 30.300 0.130 0.000 1.029 54 R HN 0.292 nan 8.270 nan 0.000 0.488 55 Q N 1.624 121.544 119.800 0.199 0.000 2.406 55 Q HA -0.278 4.059 4.340 -0.004 0.000 0.339 55 Q C 0.493 176.602 176.000 0.182 0.000 1.337 55 Q CA 0.642 56.538 55.803 0.156 0.000 0.985 55 Q CB -1.341 27.459 28.738 0.105 0.000 1.216 55 Q HN 0.662 nan 8.270 nan 0.000 0.415 56 F N 1.298 121.257 119.950 0.014 0.000 2.091 56 F HA -0.281 4.243 4.527 -0.004 0.000 0.299 56 F C 1.847 177.580 175.800 -0.112 0.000 1.103 56 F CA 2.474 60.344 58.000 -0.217 0.000 1.228 56 F CB 0.210 38.906 39.000 -0.506 0.000 0.984 56 F HN 0.235 nan 8.300 nan 0.000 0.477 57 E N 0.158 120.380 120.200 0.036 0.000 2.114 57 E HA -0.285 4.062 4.350 -0.004 0.000 0.199 57 E C 2.197 178.744 176.600 -0.088 0.000 1.008 57 E CA 1.968 58.356 56.400 -0.020 0.000 0.810 57 E CB -0.451 29.273 29.700 0.041 0.000 0.739 57 E HN 0.605 nan 8.360 nan 0.000 0.456 58 Q N -0.471 119.300 119.800 -0.048 0.000 2.083 58 Q HA -0.064 4.273 4.340 -0.004 0.000 0.198 58 Q C 2.339 178.298 176.000 -0.067 0.000 0.969 58 Q CA 1.243 57.024 55.803 -0.035 0.000 0.838 58 Q CB -0.135 28.605 28.738 0.005 0.000 0.900 58 Q HN 0.187 nan 8.270 nan 0.000 0.436 59 S N 1.230 116.879 115.700 -0.084 0.000 2.382 59 S HA -0.147 4.321 4.470 -0.004 0.000 0.228 59 S C 1.637 176.117 174.600 -0.200 0.000 1.027 59 S CA 1.427 59.587 58.200 -0.068 0.000 0.991 59 S CB -0.048 63.235 63.200 0.138 0.000 0.823 59 S HN 0.386 nan 8.310 nan 0.000 0.469 60 K N -0.334 119.812 120.400 -0.424 0.000 2.522 60 K HA 0.186 4.504 4.320 -0.004 0.000 0.194 60 K C 1.564 178.068 176.600 -0.161 0.000 1.026 60 K CA 0.290 56.355 56.287 -0.369 0.000 1.119 60 K CB 0.119 32.294 32.500 -0.541 0.000 0.856 60 K HN 0.199 nan 8.250 nan 0.000 0.513 61 Q N 0.272 120.004 119.800 -0.113 0.000 2.388 61 Q HA 0.218 4.556 4.340 -0.004 0.000 0.204 61 Q C 1.454 177.432 176.000 -0.036 0.000 0.946 61 Q CA 0.513 56.282 55.803 -0.058 0.000 0.880 61 Q CB 0.361 29.073 28.738 -0.043 0.000 0.997 61 Q HN 0.191 nan 8.270 nan 0.000 0.552 62 L N 0.943 122.146 121.223 -0.032 0.000 2.610 62 L HA 0.072 4.409 4.340 -0.004 0.000 0.232 62 L C 1.415 178.279 176.870 -0.010 0.000 1.149 62 L CA 1.707 56.537 54.840 -0.016 0.000 0.872 62 L CB -1.239 40.814 42.059 -0.010 0.000 0.992 62 L HN 0.465 nan 8.230 nan 0.000 0.447 63 T N -5.380 109.162 114.554 -0.020 0.000 2.980 63 T HA 0.233 4.581 4.350 -0.004 0.000 0.252 63 T C 0.592 175.288 174.700 -0.007 0.000 0.962 63 T CA 0.273 62.370 62.100 -0.005 0.000 0.932 63 T CB 1.366 70.236 68.868 0.003 0.000 1.188 63 T HN 0.250 nan 8.240 nan 0.000 0.500 64 E N 1.681 121.864 120.200 -0.029 0.000 2.886 64 E HA -0.221 4.127 4.350 -0.004 0.000 0.255 64 E C 0.155 176.744 176.600 -0.018 0.000 1.343 64 E CA 0.727 57.115 56.400 -0.020 0.000 1.671 64 E CB -1.407 28.293 29.700 -0.000 0.000 2.005 64 E HN 0.461 nan 8.360 nan 0.000 0.564 65 N N 2.065 120.771 118.700 0.010 0.000 2.571 65 N HA -0.055 4.682 4.740 -0.004 0.000 0.189 65 N C 1.408 176.951 175.510 0.055 0.000 1.154 65 N CA 1.447 54.517 53.050 0.033 0.000 0.907 65 N CB -0.201 38.308 38.487 0.038 0.000 0.977 65 N HN 0.450 nan 8.380 nan 0.000 0.449 66 G N 0.886 109.715 108.800 0.047 0.000 2.421 66 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.216 66 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.216 66 G C 1.694 176.664 174.900 0.117 0.000 1.171 66 G CA 1.268 46.416 45.100 0.079 0.000 0.775 66 G HN 0.536 nan 8.290 nan 0.000 0.543 67 A N 0.699 123.563 122.820 0.072 0.000 1.902 67 A HA -0.023 4.295 4.320 -0.004 0.000 0.217 67 A C 2.186 179.902 177.584 0.219 0.000 1.181 67 A CA 2.244 54.352 52.037 0.118 0.000 0.623 67 A CB -0.455 18.362 19.000 -0.305 0.000 0.818 67 A HN 0.383 nan 8.150 nan 0.000 0.443 68 E N 0.426 120.756 120.200 0.217 0.000 2.085 68 E HA -0.128 4.220 4.350 -0.004 0.000 0.194 68 E C 2.200 178.915 176.600 0.192 0.000 0.994 68 E CA 1.731 58.299 56.400 0.280 0.000 0.801 68 E CB -0.405 29.403 29.700 0.179 0.000 0.743 68 E HN 0.481 nan 8.360 nan 0.000 0.453 69 S N -0.856 114.946 115.700 0.170 0.000 2.382 69 S HA -0.127 4.340 4.470 -0.004 0.000 0.228 69 S C 1.979 176.717 174.600 0.231 0.000 1.027 69 S CA 1.142 59.440 58.200 0.163 0.000 0.991 69 S CB -0.248 63.035 63.200 0.138 0.000 0.823 69 S HN 0.165 nan 8.310 nan 0.000 0.469 70 V N 1.553 121.649 119.914 0.304 0.000 2.358 70 V HA -0.103 4.014 4.120 -0.004 0.000 0.246 70 V C 2.202 178.638 176.094 0.569 0.000 1.047 70 V CA 1.406 63.961 62.300 0.424 0.000 1.035 70 V CB -0.571 31.543 31.823 0.486 0.000 0.658 70 V HN 0.371 nan 8.190 nan 0.000 0.452 71 L N 0.036 121.543 121.223 0.474 0.000 2.083 71 L HA -0.192 4.145 4.340 -0.004 0.000 0.209 71 L C 2.499 179.545 176.870 0.294 0.000 1.083 71 L CA 1.871 56.925 54.840 0.356 0.000 0.752 71 L CB -0.666 41.360 42.059 -0.055 0.000 0.899 71 L HN 0.349 nan 8.230 nan 0.000 0.433 72 Q N -1.145 118.781 119.800 0.210 0.000 2.096 72 Q HA -0.209 4.129 4.340 -0.004 0.000 0.204 72 Q C 2.183 178.314 176.000 0.218 0.000 0.982 72 Q CA 1.977 57.877 55.803 0.162 0.000 0.850 72 Q CB -0.422 28.383 28.738 0.112 0.000 0.901 72 Q HN 0.478 nan 8.270 nan 0.000 0.422 73 V N 0.371 120.443 119.914 0.263 0.000 2.287 73 V HA -0.256 3.861 4.120 -0.004 0.000 0.248 73 V C 1.908 178.166 176.094 0.273 0.000 1.053 73 V CA 1.825 64.292 62.300 0.278 0.000 1.027 73 V CB -0.648 31.319 31.823 0.240 0.000 0.646 73 V HN 0.250 nan 8.190 nan 0.000 0.447 74 F N 0.234 120.328 119.950 0.241 0.000 2.134 74 F HA -0.133 4.391 4.527 -0.004 0.000 0.299 74 F C 2.644 178.538 175.800 0.157 0.000 1.097 74 F CA 1.605 59.724 58.000 0.199 0.000 1.264 74 F CB -0.373 38.746 39.000 0.198 0.000 1.001 74 F HN -0.004 nan 8.300 nan 0.000 0.479 75 R N 0.262 120.957 120.500 0.325 0.000 2.062 75 R HA -0.142 4.195 4.340 -0.004 0.000 0.231 75 R C 2.059 178.471 176.300 0.188 0.000 1.136 75 R CA 1.627 57.846 56.100 0.197 0.000 0.948 75 R CB -0.822 29.555 30.300 0.128 0.000 0.845 75 R HN 0.377 nan 8.270 nan 0.000 0.430 76 E N 0.687 121.022 120.200 0.226 0.000 2.118 76 E HA -0.180 4.168 4.350 -0.004 0.000 0.195 76 E C 2.026 178.860 176.600 0.390 0.000 0.992 76 E CA 1.223 57.786 56.400 0.273 0.000 0.804 76 E CB -0.111 29.743 29.700 0.257 0.000 0.741 76 E HN 0.346 nan 8.360 nan 0.000 0.458 77 A N 1.629 124.669 122.820 0.367 0.000 1.902 77 A HA -0.236 4.081 4.320 -0.004 0.000 0.217 77 A C 2.061 179.671 177.584 0.043 0.000 1.181 77 A CA 1.680 53.784 52.037 0.111 0.000 0.623 77 A CB -0.358 18.621 19.000 -0.034 0.000 0.818 77 A HN 0.085 nan 8.150 nan 0.000 0.443 78 K N -0.309 120.142 120.400 0.085 0.000 2.057 78 K HA -0.041 4.276 4.320 -0.004 0.000 0.206 78 K C 2.140 178.757 176.600 0.027 0.000 1.050 78 K CA 1.174 57.479 56.287 0.029 0.000 0.935 78 K CB -0.343 32.198 32.500 0.068 0.000 0.715 78 K HN 0.333 nan 8.250 nan 0.000 0.439 79 A N 1.105 123.969 122.820 0.073 0.000 1.933 79 A HA -0.098 4.219 4.320 -0.004 0.000 0.218 79 A C 2.279 179.902 177.584 0.065 0.000 1.175 79 A CA 1.823 53.900 52.037 0.066 0.000 0.628 79 A CB -0.776 18.275 19.000 0.084 0.000 0.814 79 A HN 0.487 nan 8.150 nan 0.000 0.444 80 A N -2.188 120.692 122.820 0.101 0.000 2.172 80 A HA 0.341 4.659 4.320 -0.004 0.000 0.216 80 A C 1.858 179.453 177.584 0.019 0.000 1.154 80 A CA 1.724 53.819 52.037 0.098 0.000 0.701 80 A CB -0.671 18.435 19.000 0.176 0.000 0.789 80 A HN 1.811 nan 8.150 nan 0.000 0.465 81 G N -2.866 105.918 108.800 -0.027 0.000 2.367 81 G HA2 0.226 4.183 3.960 -0.004 0.000 0.181 81 G HA3 0.226 4.183 3.960 -0.004 0.000 0.181 81 G C 0.384 175.184 174.900 -0.166 0.000 1.000 81 G CA -0.001 45.057 45.100 -0.070 0.000 0.693 81 G HN 1.435 nan 8.290 nan 0.000 0.480 82 A N 0.853 123.533 122.820 -0.233 0.000 2.520 82 A HA 0.458 4.775 4.320 -0.004 0.000 0.245 82 A C 0.486 177.716 177.584 -0.591 0.000 1.072 82 A CA 0.694 52.409 52.037 -0.536 0.000 0.761 82 A CB 0.288 19.024 19.000 -0.441 0.000 1.004 82 A HN 0.323 nan 8.150 nan 0.000 0.499 83 D N 2.922 122.798 120.400 -0.873 0.000 2.545 83 D HA 0.212 4.849 4.640 -0.004 0.000 0.227 83 D C -0.392 175.733 176.300 -0.292 0.000 1.150 83 D CA 0.329 54.067 54.000 -0.436 0.000 1.046 83 D CB -0.573 40.081 40.800 -0.243 0.000 1.098 83 D HN 0.399 nan 8.370 nan 0.000 0.502 84 I N 1.424 121.904 120.570 -0.150 0.000 2.404 84 I HA 0.203 4.371 4.170 -0.004 0.000 0.293 84 I C 0.223 176.379 176.117 0.066 0.000 0.992 84 I CA -0.678 60.660 61.300 0.064 0.000 1.149 84 I CB 2.187 40.288 38.000 0.169 0.000 1.315 84 I HN -0.111 nan 8.210 nan 0.000 0.446 85 T N 6.570 121.174 114.554 0.083 0.000 2.786 85 T HA 0.522 4.869 4.350 -0.004 0.000 0.283 85 T C -0.218 174.509 174.700 0.046 0.000 0.992 85 T CA -0.381 61.749 62.100 0.050 0.000 0.954 85 T CB 0.989 69.880 68.868 0.039 0.000 0.934 85 T HN 0.178 nan 8.240 nan 0.000 0.440 86 I N 4.518 125.106 120.570 0.030 0.000 2.339 86 I HA 0.452 4.620 4.170 -0.004 0.000 0.290 86 I C -0.022 176.094 176.117 -0.002 0.000 0.994 86 I CA -0.984 60.320 61.300 0.007 0.000 1.191 86 I CB 1.188 39.189 38.000 0.001 0.000 1.343 86 I HN 0.600 nan 8.210 nan 0.000 0.458 87 I N 6.798 127.373 120.570 0.008 0.000 2.355 87 I HA 0.339 4.507 4.170 -0.004 0.000 0.288 87 I C -0.335 175.799 176.117 0.027 0.000 0.999 87 I CA -0.534 60.773 61.300 0.013 0.000 1.163 87 I CB 1.574 39.587 38.000 0.022 0.000 1.316 87 I HN 0.266 nan 8.210 nan 0.000 0.454 88 L N 6.891 128.108 121.223 -0.010 0.000 2.264 88 L HA 0.369 4.707 4.340 -0.004 0.000 0.287 88 L C 0.430 177.308 176.870 0.013 0.000 1.039 88 L CA -0.130 54.697 54.840 -0.021 0.000 0.829 88 L CB 0.910 42.892 42.059 -0.129 0.000 1.211 88 L HN 0.689 nan 8.230 nan 0.000 0.427 89 S N 0.000 115.739 115.700 0.065 0.000 2.498 89 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 89 S CA 0.000 58.236 58.200 0.060 0.000 1.107 89 S CB 0.000 63.237 63.200 0.062 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517