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 1x1x_1_D DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDA LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFRAAKAE GADITIILS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.614 176.600 0.024 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.502 32.500 0.003 0.000 1.064 2 K N 1.433 121.840 120.400 0.012 0.000 2.270 2 K HA 0.821 5.141 4.320 -0.000 0.000 0.255 2 K C -1.648 174.951 176.600 -0.002 0.000 0.936 2 K CA -0.459 55.834 56.287 0.008 0.000 0.809 2 K CB 1.908 34.410 32.500 0.002 0.000 1.131 2 K HN 0.588 nan 8.250 nan 0.000 0.427 3 A N 3.278 126.092 122.820 -0.010 0.000 2.359 3 A HA 0.677 4.997 4.320 -0.000 0.000 0.303 3 A C -1.424 176.122 177.584 -0.063 0.000 1.066 3 A CA -0.710 51.306 52.037 -0.035 0.000 0.730 3 A CB 1.350 20.333 19.000 -0.028 0.000 1.211 3 A HN 0.425 nan 8.150 nan 0.000 0.439 4 V N 3.409 123.279 119.914 -0.073 0.000 2.555 4 V HA 0.530 4.650 4.120 -0.000 0.000 0.302 4 V C -0.446 175.570 176.094 -0.131 0.000 1.038 4 V CA -0.294 61.958 62.300 -0.079 0.000 0.887 4 V CB 1.633 33.430 31.823 -0.043 0.000 0.991 4 V HN 0.764 nan 8.190 nan 0.000 0.434 5 I N 3.715 124.183 120.570 -0.171 0.000 2.447 5 I HA 0.401 4.570 4.170 -0.000 0.000 0.287 5 I C -0.466 175.583 176.117 -0.113 0.000 1.023 5 I CA -0.425 60.718 61.300 -0.262 0.000 1.083 5 I CB 1.825 39.415 38.000 -0.683 0.000 1.245 5 I HN 0.610 nan 8.210 nan 0.000 0.434 6 N N 4.473 123.136 118.700 -0.062 0.000 2.558 6 N HA 0.203 4.943 4.740 -0.000 0.000 0.233 6 N C 1.275 176.812 175.510 0.045 0.000 1.038 6 N CA -0.137 52.922 53.050 0.015 0.000 0.934 6 N CB 1.573 40.064 38.487 0.006 0.000 1.175 6 N HN 0.819 nan 8.380 nan 0.000 0.512 7 G N 1.980 110.869 108.800 0.148 0.000 2.469 7 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.219 7 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.219 7 G C 1.410 176.377 174.900 0.111 0.000 1.150 7 G CA 0.719 45.949 45.100 0.217 0.000 0.763 7 G HN 0.647 nan 8.290 nan 0.000 0.561 8 E N 0.785 121.032 120.200 0.078 0.000 2.401 8 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 8 E C 1.859 178.478 176.600 0.031 0.000 1.023 8 E CA 1.028 57.455 56.400 0.045 0.000 0.859 8 E CB -0.382 29.340 29.700 0.036 0.000 0.780 8 E HN 0.600 nan 8.360 nan 0.000 0.523 9 Q N -0.116 119.701 119.800 0.028 0.000 2.384 9 Q HA 0.192 4.532 4.340 -0.000 0.000 0.207 9 Q C 0.069 176.076 176.000 0.012 0.000 0.904 9 Q CA -0.213 55.599 55.803 0.014 0.000 0.933 9 Q CB 0.634 29.375 28.738 0.005 0.000 1.077 9 Q HN 0.201 nan 8.270 nan 0.000 0.522 10 I N 1.878 122.461 120.570 0.021 0.000 2.421 10 I HA 0.016 4.186 4.170 -0.000 0.000 0.291 10 I C 0.923 177.054 176.117 0.023 0.000 1.089 10 I CA 0.560 61.872 61.300 0.020 0.000 1.354 10 I CB 0.647 38.671 38.000 0.041 0.000 1.413 10 I HN 0.170 nan 8.210 nan 0.000 0.513 11 R N 3.564 124.075 120.500 0.018 0.000 2.282 11 R HA 0.160 4.500 4.340 -0.000 0.000 0.195 11 R C 0.421 176.733 176.300 0.020 0.000 0.909 11 R CA 0.209 56.319 56.100 0.016 0.000 1.039 11 R CB 0.246 30.553 30.300 0.013 0.000 1.015 11 R HN 0.727 nan 8.270 nan 0.000 0.513 12 S N -1.128 114.588 115.700 0.026 0.000 2.596 12 S HA 0.235 4.705 4.470 -0.000 0.000 0.270 12 S C 0.512 175.140 174.600 0.048 0.000 1.155 12 S CA -0.831 57.390 58.200 0.035 0.000 0.827 12 S CB 1.054 64.275 63.200 0.035 0.000 1.130 12 S HN -0.084 nan 8.310 nan 0.000 0.467 13 I N 1.915 122.523 120.570 0.064 0.000 2.454 13 I HA -0.044 4.126 4.170 -0.000 0.000 0.254 13 I C 2.368 178.566 176.117 0.135 0.000 1.156 13 I CA 2.100 63.453 61.300 0.088 0.000 1.433 13 I CB -0.551 37.521 38.000 0.120 0.000 1.082 13 I HN 0.870 nan 8.210 nan 0.000 0.432 14 S N 0.017 115.788 115.700 0.118 0.000 2.368 14 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 14 S C 1.868 176.530 174.600 0.104 0.000 1.029 14 S CA 1.669 59.944 58.200 0.124 0.000 0.988 14 S CB -0.471 62.772 63.200 0.071 0.000 0.838 14 S HN 0.518 nan 8.310 nan 0.000 0.462 15 D N 0.995 121.432 120.400 0.061 0.000 2.123 15 D HA -0.068 4.572 4.640 -0.000 0.000 0.196 15 D C 1.885 178.196 176.300 0.018 0.000 0.992 15 D CA 0.879 54.900 54.000 0.035 0.000 0.833 15 D CB -0.528 40.282 40.800 0.018 0.000 0.954 15 D HN 0.349 nan 8.370 nan 0.000 0.455 16 L N 0.670 121.892 121.223 -0.002 0.000 2.017 16 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 16 L C 2.105 178.936 176.870 -0.066 0.000 1.073 16 L CA 1.878 56.669 54.840 -0.082 0.000 0.745 16 L CB -0.761 41.234 42.059 -0.107 0.000 0.894 16 L HN 0.176 nan 8.230 nan 0.000 0.432 17 H N -0.681 118.445 119.070 0.093 0.000 2.389 17 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 17 H C 2.170 177.607 175.328 0.181 0.000 1.081 17 H CA 1.674 57.836 56.048 0.191 0.000 1.345 17 H CB 0.108 29.977 29.762 0.179 0.000 1.393 17 H HN 0.564 nan 8.280 nan 0.000 0.520 18 Q N -0.398 119.527 119.800 0.208 0.000 2.172 18 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 18 Q C 2.079 178.107 176.000 0.047 0.000 0.964 18 Q CA 1.374 57.251 55.803 0.123 0.000 0.855 18 Q CB 0.190 28.976 28.738 0.080 0.000 0.918 18 Q HN 0.334 nan 8.270 nan 0.000 0.444 19 T N 1.308 115.868 114.554 0.010 0.000 2.777 19 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 19 T C 1.849 176.511 174.700 -0.063 0.000 1.040 19 T CA 0.755 62.828 62.100 -0.045 0.000 1.141 19 T CB -0.097 68.715 68.868 -0.094 0.000 0.868 19 T HN 0.165 nan 8.240 nan 0.000 0.444 20 L N 0.749 121.941 121.223 -0.052 0.000 2.093 20 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 20 L C 2.680 179.473 176.870 -0.128 0.000 1.085 20 L CA 1.246 56.047 54.840 -0.064 0.000 0.755 20 L CB -0.469 41.592 42.059 0.002 0.000 0.904 20 L HN 0.210 nan 8.230 nan 0.000 0.435 21 K N 0.686 121.010 120.400 -0.127 0.000 2.044 21 K HA -0.293 4.027 4.320 -0.000 0.000 0.210 21 K C 2.251 178.771 176.600 -0.133 0.000 1.049 21 K CA 1.938 58.099 56.287 -0.209 0.000 0.927 21 K CB 0.034 32.517 32.500 -0.029 0.000 0.713 21 K HN -0.049 nan 8.250 nan 0.000 0.443 22 K N 1.008 121.366 120.400 -0.070 0.000 2.001 22 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 22 K C 1.895 178.465 176.600 -0.049 0.000 1.048 22 K CA 1.743 58.001 56.287 -0.050 0.000 0.932 22 K CB -0.115 32.365 32.500 -0.034 0.000 0.715 22 K HN 0.133 nan 8.250 nan 0.000 0.437 23 E N 0.258 120.424 120.200 -0.056 0.000 2.204 23 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 23 E C 1.576 178.156 176.600 -0.033 0.000 0.990 23 E CA 0.985 57.356 56.400 -0.048 0.000 0.821 23 E CB 0.057 29.717 29.700 -0.067 0.000 0.750 23 E HN 0.389 nan 8.360 nan 0.000 0.477 24 L N -0.542 120.655 121.223 -0.045 0.000 2.693 24 L HA 0.317 4.657 4.340 -0.000 0.000 0.235 24 L C 0.650 177.519 176.870 -0.002 0.000 1.127 24 L CA 0.060 54.887 54.840 -0.021 0.000 0.914 24 L CB 0.097 42.136 42.059 -0.034 0.000 1.193 24 L HN -0.077 nan 8.230 nan 0.000 0.502 25 A N 1.026 123.837 122.820 -0.016 0.000 2.739 25 A HA -0.197 4.123 4.320 -0.000 0.000 0.296 25 A C 0.332 177.975 177.584 0.098 0.000 1.488 25 A CA 0.423 52.485 52.037 0.040 0.000 0.746 25 A CB -2.376 16.668 19.000 0.073 0.000 1.047 25 A HN 0.343 nan 8.150 nan 0.000 0.477 26 L N 0.579 121.706 121.223 -0.160 0.000 2.464 26 L HA 0.343 4.683 4.340 -0.000 0.000 0.264 26 L C -1.090 175.422 176.870 -0.596 0.000 1.199 26 L CA -1.745 52.785 54.840 -0.517 0.000 0.818 26 L CB 0.076 41.672 42.059 -0.772 0.000 1.102 26 L HN 0.354 nan 8.230 nan 0.000 0.473 27 P HA -0.022 nan 4.420 nan 0.000 0.268 27 P C -0.307 176.567 177.300 -0.709 0.000 1.208 27 P CA -0.235 62.137 63.100 -1.212 0.000 0.777 27 P CB 0.518 30.766 31.700 -2.421 0.000 0.875 28 E N 1.730 121.688 120.200 -0.404 0.000 2.209 28 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 28 E C 1.664 178.190 176.600 -0.123 0.000 0.993 28 E CA 1.744 58.040 56.400 -0.174 0.000 0.819 28 E CB -1.540 28.131 29.700 -0.048 0.000 0.745 28 E HN 0.719 nan 8.360 nan 0.000 0.477 29 Y N -1.400 118.858 120.300 -0.070 0.000 2.529 29 Y HA 0.145 4.695 4.550 -0.000 0.000 0.290 29 Y C 0.378 176.241 175.900 -0.061 0.000 1.177 29 Y CA -1.114 56.949 58.100 -0.062 0.000 1.305 29 Y CB -0.648 37.773 38.460 -0.065 0.000 1.047 29 Y HN -0.093 nan 8.280 nan 0.000 0.522 30 Y N 3.483 123.607 120.300 -0.294 0.000 2.981 30 Y HA -0.048 4.502 4.550 -0.000 0.000 0.359 30 Y C 1.573 177.436 175.900 -0.063 0.000 1.271 30 Y CA 0.251 58.229 58.100 -0.205 0.000 1.617 30 Y CB 0.646 38.944 38.460 -0.270 0.000 1.154 30 Y HN 0.359 nan 8.280 nan 0.000 0.570 31 G N 3.762 112.305 108.800 -0.427 0.000 2.559 31 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 31 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 31 G C 0.324 174.781 174.900 -0.738 0.000 1.126 31 G CA 0.471 45.300 45.100 -0.452 0.000 0.778 31 G HN 0.920 nan 8.290 nan 0.000 0.543 32 E N -0.543 118.755 120.200 -1.504 0.000 2.252 32 E HA -0.232 4.118 4.350 -0.000 0.000 0.218 32 E C -0.154 175.712 176.600 -1.224 0.000 1.253 32 E CA 0.616 56.234 56.400 -1.303 0.000 0.705 32 E CB -1.616 27.713 29.700 -0.619 0.000 1.172 32 E HN 0.886 nan 8.360 nan 0.000 0.369 33 N N -2.073 116.084 118.700 -0.905 0.000 2.934 33 N HA 0.387 5.127 4.740 -0.000 0.000 0.253 33 N C 0.408 175.908 175.510 -0.018 0.000 1.466 33 N CA -0.976 51.831 53.050 -0.404 0.000 0.858 33 N CB 0.435 38.784 38.487 -0.231 0.000 1.459 33 N HN -0.075 nan 8.380 nan 0.000 0.532 34 L N -0.647 120.645 121.223 0.115 0.000 2.083 34 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 34 L C 0.922 177.893 176.870 0.168 0.000 1.083 34 L CA 1.343 56.295 54.840 0.187 0.000 0.752 34 L CB -0.481 41.664 42.059 0.143 0.000 0.899 34 L HN 0.641 nan 8.230 nan 0.000 0.433 35 D N 0.390 120.850 120.400 0.101 0.000 2.144 35 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 35 D C 2.236 178.648 176.300 0.187 0.000 0.978 35 D CA 1.482 55.559 54.000 0.129 0.000 0.833 35 D CB 0.143 40.979 40.800 0.059 0.000 0.961 35 D HN 0.310 nan 8.370 nan 0.000 0.470 36 A N 0.834 123.720 122.820 0.111 0.000 1.968 36 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 36 A C 2.116 179.889 177.584 0.316 0.000 1.169 36 A CA 0.660 52.784 52.037 0.145 0.000 0.638 36 A CB -0.449 18.505 19.000 -0.078 0.000 0.812 36 A HN 0.198 nan 8.150 nan 0.000 0.446 37 L N -0.709 120.723 121.223 0.348 0.000 2.027 37 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 37 L C 2.254 179.209 176.870 0.142 0.000 1.074 37 L CA 2.039 57.059 54.840 0.300 0.000 0.745 37 L CB -0.812 41.427 42.059 0.300 0.000 0.898 37 L HN 0.702 nan 8.230 nan 0.000 0.433 38 W N 0.565 121.881 121.300 0.027 0.000 2.358 38 W HA -0.281 4.379 4.660 -0.000 0.000 0.303 38 W C 1.970 178.512 176.519 0.037 0.000 1.208 38 W CA 1.887 59.234 57.345 0.004 0.000 1.274 38 W CB -0.351 29.123 29.460 0.023 0.000 1.138 38 W HN 0.431 nan 8.180 nan 0.000 0.515 39 D N 0.483 120.958 120.400 0.125 0.000 2.144 39 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 39 D C 2.346 178.645 176.300 -0.003 0.000 0.984 39 D CA 2.227 56.252 54.000 0.042 0.000 0.834 39 D CB -0.325 40.575 40.800 0.166 0.000 0.955 39 D HN 0.073 nan 8.370 nan 0.000 0.465 40 A N -0.102 122.725 122.820 0.011 0.000 1.929 40 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 40 A C 2.255 179.819 177.584 -0.035 0.000 1.176 40 A CA 0.660 52.688 52.037 -0.015 0.000 0.628 40 A CB -0.629 18.280 19.000 -0.152 0.000 0.816 40 A HN 0.341 nan 8.150 nan 0.000 0.444 41 L N 0.032 121.171 121.223 -0.140 0.000 2.376 41 L HA -0.059 4.281 4.340 -0.000 0.000 0.219 41 L C 2.147 178.943 176.870 -0.124 0.000 1.133 41 L CA 1.545 56.296 54.840 -0.147 0.000 0.816 41 L CB -0.355 41.545 42.059 -0.265 0.000 0.933 41 L HN 0.652 nan 8.230 nan 0.000 0.449 42 T N -5.640 108.758 114.554 -0.259 0.000 3.040 42 T HA 0.250 4.600 4.350 -0.000 0.000 0.266 42 T C 1.037 175.685 174.700 -0.087 0.000 1.005 42 T CA 0.408 62.359 62.100 -0.248 0.000 0.906 42 T CB 0.888 69.356 68.868 -0.667 0.000 1.082 42 T HN 0.202 nan 8.240 nan 0.000 0.531 43 G N -0.407 108.378 108.800 -0.025 0.000 5.253 43 G HA2 0.380 4.340 3.960 -0.000 0.000 0.238 43 G HA3 0.380 4.340 3.960 -0.000 0.000 0.238 43 G C -0.051 174.940 174.900 0.151 0.000 0.867 43 G CA -0.204 44.925 45.100 0.047 0.000 0.717 43 G HN 0.318 nan 8.290 nan 0.000 0.405 44 W N -0.295 120.921 121.300 -0.141 0.000 5.420 44 W HA 0.226 4.886 4.660 -0.000 0.000 0.158 44 W C -0.385 175.993 176.519 -0.235 0.000 1.406 44 W CA 0.381 57.638 57.345 -0.146 0.000 1.857 44 W CB -0.082 29.316 29.460 -0.104 0.000 0.541 44 W HN 0.051 nan 8.180 nan 0.000 1.113 45 V N 4.129 124.076 119.914 0.055 0.000 3.061 45 V HA -0.013 4.107 4.120 -0.000 0.000 0.306 45 V C 0.430 176.202 176.094 -0.536 0.000 1.118 45 V CA 0.858 63.075 62.300 -0.137 0.000 1.231 45 V CB 0.877 32.640 31.823 -0.100 0.000 0.956 45 V HN 0.193 nan 8.190 nan 0.000 0.499 46 E N 3.937 123.898 120.200 -0.399 0.000 2.319 46 E HA 0.348 4.698 4.350 -0.000 0.000 0.268 46 E C -1.700 174.679 176.600 -0.369 0.000 1.050 46 E CA -0.490 55.669 56.400 -0.402 0.000 0.878 46 E CB 0.975 30.556 29.700 -0.197 0.000 1.066 46 E HN 0.653 nan 8.360 nan 0.000 0.406 47 Y N 1.428 121.710 120.300 -0.029 0.000 2.570 47 Y HA 0.402 4.952 4.550 -0.000 0.000 0.345 47 Y C -1.853 174.038 175.900 -0.016 0.000 1.014 47 Y CA -2.528 55.563 58.100 -0.015 0.000 1.063 47 Y CB 0.763 39.212 38.460 -0.018 0.000 1.272 47 Y HN 0.502 nan 8.280 nan 0.000 0.477 48 P HA 0.299 nan 4.420 nan 0.000 0.274 48 P C -1.364 176.042 177.300 0.177 0.000 1.237 48 P CA -0.280 62.927 63.100 0.178 0.000 0.793 48 P CB 1.504 33.252 31.700 0.079 0.000 0.977 49 L N 2.025 123.372 121.223 0.206 0.000 2.362 49 L HA 0.525 4.865 4.340 -0.000 0.000 0.271 49 L C -1.162 175.779 176.870 0.118 0.000 1.002 49 L CA -0.775 54.168 54.840 0.171 0.000 0.818 49 L CB 2.101 44.311 42.059 0.252 0.000 1.298 49 L HN 0.110 nan 8.230 nan 0.000 0.420 50 V N 6.006 125.967 119.914 0.079 0.000 2.443 50 V HA 0.408 4.528 4.120 -0.000 0.000 0.293 50 V C -0.487 175.620 176.094 0.022 0.000 1.021 50 V CA -0.539 61.789 62.300 0.046 0.000 0.848 50 V CB 1.592 33.432 31.823 0.029 0.000 0.998 50 V HN 0.706 nan 8.190 nan 0.000 0.424 51 L N 4.751 125.971 121.223 -0.005 0.000 2.265 51 L HA 0.594 4.934 4.340 -0.000 0.000 0.289 51 L C 0.017 176.858 176.870 -0.047 0.000 1.033 51 L CA -0.183 54.609 54.840 -0.080 0.000 0.814 51 L CB 1.363 43.273 42.059 -0.248 0.000 1.203 51 L HN 0.780 nan 8.230 nan 0.000 0.423 52 E N 5.908 126.089 120.200 -0.031 0.000 2.073 52 E HA 0.091 4.441 4.350 -0.000 0.000 0.269 52 E C -1.511 175.132 176.600 0.072 0.000 0.917 52 E CA -0.693 55.719 56.400 0.020 0.000 0.757 52 E CB 0.822 30.529 29.700 0.012 0.000 1.111 52 E HN 0.522 nan 8.360 nan 0.000 0.410 53 W N 6.873 128.124 121.300 -0.081 0.000 2.295 53 W HA 0.313 4.973 4.660 -0.000 0.000 0.333 53 W C -0.582 175.950 176.519 0.021 0.000 0.990 53 W CA -1.002 56.323 57.345 -0.034 0.000 1.453 53 W CB 0.387 29.816 29.460 -0.052 0.000 1.263 53 W HN 0.555 nan 8.180 nan 0.000 0.380 54 R N 3.956 124.674 120.500 0.364 0.000 2.531 54 R HA 0.136 4.476 4.340 -0.000 0.000 0.273 54 R C 0.631 177.122 176.300 0.317 0.000 1.070 54 R CA -0.420 55.832 56.100 0.253 0.000 1.112 54 R CB 0.591 30.973 30.300 0.136 0.000 1.049 54 R HN 0.261 nan 8.270 nan 0.000 0.508 55 Q N 1.395 121.314 119.800 0.199 0.000 2.435 55 Q HA -0.267 4.072 4.340 -0.000 0.000 0.312 55 Q C 0.325 176.443 176.000 0.196 0.000 1.333 55 Q CA 0.612 56.509 55.803 0.157 0.000 0.883 55 Q CB -1.607 27.203 28.738 0.119 0.000 1.170 55 Q HN 0.718 nan 8.270 nan 0.000 0.443 56 F N 1.353 121.293 119.950 -0.016 0.000 2.126 56 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 56 F C 1.883 177.580 175.800 -0.171 0.000 1.096 56 F CA 2.138 59.962 58.000 -0.294 0.000 1.255 56 F CB 0.304 38.920 39.000 -0.640 0.000 0.997 56 F HN 0.109 nan 8.300 nan 0.000 0.479 57 E N 0.501 120.603 120.200 -0.164 0.000 2.038 57 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 57 E C 2.211 178.693 176.600 -0.196 0.000 1.000 57 E CA 1.712 57.982 56.400 -0.217 0.000 0.803 57 E CB -0.855 28.809 29.700 -0.060 0.000 0.750 57 E HN 0.615 nan 8.360 nan 0.000 0.448 58 Q N 0.405 120.154 119.800 -0.086 0.000 2.181 58 Q HA -0.126 4.214 4.340 -0.000 0.000 0.205 58 Q C 2.243 178.212 176.000 -0.053 0.000 0.980 58 Q CA 1.817 57.591 55.803 -0.048 0.000 0.862 58 Q CB -0.157 28.582 28.738 0.002 0.000 0.905 58 Q HN 0.292 nan 8.270 nan 0.000 0.429 59 S N 0.213 115.884 115.700 -0.049 0.000 2.436 59 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 59 S C 1.772 176.307 174.600 -0.107 0.000 1.014 59 S CA 0.682 58.886 58.200 0.007 0.000 0.950 59 S CB -0.050 63.291 63.200 0.234 0.000 0.784 59 S HN 0.206 nan 8.310 nan 0.000 0.504 60 K N 1.056 121.265 120.400 -0.319 0.000 2.280 60 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 60 K C 2.239 178.740 176.600 -0.165 0.000 1.047 60 K CA 1.118 57.192 56.287 -0.355 0.000 0.942 60 K CB -0.091 32.085 32.500 -0.540 0.000 0.739 60 K HN 0.586 nan 8.250 nan 0.000 0.457 61 Q N 0.346 120.075 119.800 -0.119 0.000 1.946 61 Q HA -0.057 4.283 4.340 -0.000 0.000 0.199 61 Q C 1.734 177.712 176.000 -0.037 0.000 0.979 61 Q CA 1.057 56.821 55.803 -0.066 0.000 0.834 61 Q CB -0.127 28.581 28.738 -0.050 0.000 0.899 61 Q HN 0.270 nan 8.270 nan 0.000 0.431 62 L N 1.611 122.820 121.223 -0.023 0.000 2.786 62 L HA -0.027 4.313 4.340 -0.000 0.000 0.250 62 L C 1.180 178.054 176.870 0.006 0.000 1.151 62 L CA 0.827 55.664 54.840 -0.005 0.000 0.910 62 L CB -0.773 41.288 42.059 0.003 0.000 1.082 62 L HN 0.446 nan 8.230 nan 0.000 0.433 63 T N -6.471 108.083 114.554 0.001 0.000 3.186 63 T HA 0.276 4.626 4.350 -0.000 0.000 0.292 63 T C 0.422 175.131 174.700 0.016 0.000 0.915 63 T CA -0.142 61.970 62.100 0.020 0.000 0.902 63 T CB 0.931 69.823 68.868 0.040 0.000 1.192 63 T HN 0.171 nan 8.240 nan 0.000 0.563 64 E N 2.204 122.401 120.200 -0.005 0.000 3.009 64 E HA -0.218 4.132 4.350 -0.000 0.000 0.298 64 E C 0.235 176.828 176.600 -0.011 0.000 1.399 64 E CA 1.619 58.015 56.400 -0.006 0.000 1.638 64 E CB -1.509 28.197 29.700 0.011 0.000 1.915 64 E HN 0.521 nan 8.360 nan 0.000 0.540 65 N N 0.680 119.386 118.700 0.009 0.000 2.398 65 N HA 0.167 4.907 4.740 -0.000 0.000 0.188 65 N C 1.428 176.969 175.510 0.052 0.000 1.122 65 N CA 0.285 53.347 53.050 0.020 0.000 0.866 65 N CB 0.016 38.519 38.487 0.027 0.000 0.970 65 N HN 0.429 nan 8.380 nan 0.000 0.462 66 G N 1.493 110.328 108.800 0.058 0.000 2.459 66 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 66 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 66 G C 1.654 176.642 174.900 0.147 0.000 1.183 66 G CA 0.945 46.103 45.100 0.098 0.000 0.776 66 G HN 0.347 nan 8.290 nan 0.000 0.552 67 A N 0.695 123.594 122.820 0.132 0.000 1.917 67 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 67 A C 2.207 179.958 177.584 0.278 0.000 1.182 67 A CA 2.377 54.566 52.037 0.254 0.000 0.633 67 A CB -0.482 18.507 19.000 -0.018 0.000 0.819 67 A HN 0.412 nan 8.150 nan 0.000 0.448 68 E N 0.618 120.912 120.200 0.156 0.000 2.110 68 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 68 E C 2.268 178.983 176.600 0.191 0.000 0.988 68 E CA 1.787 58.304 56.400 0.195 0.000 0.804 68 E CB -0.320 29.449 29.700 0.115 0.000 0.745 68 E HN 0.709 nan 8.360 nan 0.000 0.458 69 S N -0.985 114.819 115.700 0.173 0.000 2.383 69 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 69 S C 2.140 176.882 174.600 0.236 0.000 1.026 69 S CA 1.077 59.378 58.200 0.169 0.000 0.981 69 S CB -0.536 62.747 63.200 0.138 0.000 0.818 69 S HN 0.117 nan 8.310 nan 0.000 0.472 70 V N 1.861 121.959 119.914 0.306 0.000 2.358 70 V HA -0.066 4.054 4.120 -0.000 0.000 0.246 70 V C 2.475 178.908 176.094 0.565 0.000 1.047 70 V CA 1.641 64.185 62.300 0.406 0.000 1.035 70 V CB -0.822 31.250 31.823 0.416 0.000 0.658 70 V HN 0.505 nan 8.190 nan 0.000 0.452 71 L N 0.225 121.765 121.223 0.528 0.000 2.079 71 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 71 L C 2.401 179.475 176.870 0.340 0.000 1.081 71 L CA 2.027 57.124 54.840 0.428 0.000 0.752 71 L CB -0.912 41.206 42.059 0.098 0.000 0.896 71 L HN 0.308 nan 8.230 nan 0.000 0.433 72 Q N -0.523 119.429 119.800 0.254 0.000 2.170 72 Q HA -0.128 4.212 4.340 -0.000 0.000 0.203 72 Q C 2.084 178.217 176.000 0.222 0.000 0.976 72 Q CA 1.963 57.879 55.803 0.189 0.000 0.858 72 Q CB -0.119 28.697 28.738 0.131 0.000 0.907 72 Q HN 0.524 nan 8.270 nan 0.000 0.433 73 V N 0.381 120.453 119.914 0.264 0.000 2.427 73 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 73 V C 2.030 178.272 176.094 0.245 0.000 1.051 73 V CA 1.394 63.845 62.300 0.252 0.000 1.048 73 V CB -0.774 31.176 31.823 0.211 0.000 0.666 73 V HN 0.197 nan 8.190 nan 0.000 0.456 74 F N 0.397 120.486 119.950 0.232 0.000 2.146 74 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 74 F C 2.657 178.551 175.800 0.157 0.000 1.096 74 F CA 1.513 59.625 58.000 0.188 0.000 1.275 74 F CB -0.354 38.752 39.000 0.176 0.000 1.008 74 F HN -0.042 nan 8.300 nan 0.000 0.480 75 R N -0.095 120.600 120.500 0.326 0.000 2.092 75 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 75 R C 2.340 178.757 176.300 0.195 0.000 1.119 75 R CA 1.142 57.364 56.100 0.203 0.000 0.970 75 R CB -0.881 29.500 30.300 0.136 0.000 0.864 75 R HN 0.295 nan 8.270 nan 0.000 0.440 76 A N 1.267 124.230 122.820 0.239 0.000 1.930 76 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 76 A C 2.363 180.223 177.584 0.460 0.000 1.175 76 A CA 1.514 53.722 52.037 0.285 0.000 0.627 76 A CB -0.389 18.751 19.000 0.233 0.000 0.815 76 A HN 0.355 nan 8.150 nan 0.000 0.443 77 A N 0.209 123.274 122.820 0.408 0.000 1.898 77 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 77 A C 2.070 179.705 177.584 0.084 0.000 1.181 77 A CA 2.149 54.273 52.037 0.146 0.000 0.620 77 A CB -0.437 18.539 19.000 -0.041 0.000 0.819 77 A HN 0.537 nan 8.150 nan 0.000 0.442 78 K N 0.207 120.676 120.400 0.116 0.000 2.032 78 K HA -0.060 4.259 4.320 -0.000 0.000 0.209 78 K C 1.959 178.594 176.600 0.058 0.000 1.048 78 K CA 1.721 58.047 56.287 0.065 0.000 0.927 78 K CB -0.480 32.072 32.500 0.086 0.000 0.712 78 K HN 0.298 nan 8.250 nan 0.000 0.441 79 A N 0.495 123.376 122.820 0.102 0.000 2.019 79 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 79 A C 1.996 179.638 177.584 0.096 0.000 1.164 79 A CA 1.897 53.988 52.037 0.090 0.000 0.644 79 A CB -0.581 18.481 19.000 0.103 0.000 0.805 79 A HN 0.530 nan 8.150 nan 0.000 0.449 80 E N -1.339 118.945 120.200 0.139 0.000 2.347 80 E HA 0.166 4.516 4.350 -0.000 0.000 0.196 80 E C 1.215 177.836 176.600 0.035 0.000 1.008 80 E CA 1.103 57.585 56.400 0.137 0.000 0.852 80 E CB -0.147 29.683 29.700 0.218 0.000 0.783 80 E HN 0.724 nan 8.360 nan 0.000 0.505 81 G N -1.255 107.538 108.800 -0.011 0.000 2.255 81 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.196 81 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.196 81 G C 0.360 175.158 174.900 -0.169 0.000 0.998 81 G CA -0.098 44.963 45.100 -0.066 0.000 0.656 81 G HN 0.550 nan 8.290 nan 0.000 0.490 82 A N 0.692 123.383 122.820 -0.214 0.000 2.511 82 A HA 0.452 4.772 4.320 -0.000 0.000 0.242 82 A C 0.412 177.753 177.584 -0.404 0.000 1.069 82 A CA 0.800 52.561 52.037 -0.460 0.000 0.763 82 A CB 0.281 19.107 19.000 -0.291 0.000 1.001 82 A HN 0.358 nan 8.150 nan 0.000 0.498 83 D N 2.627 122.651 120.400 -0.625 0.000 2.508 83 D HA 0.316 4.956 4.640 -0.000 0.000 0.224 83 D C -0.522 175.718 176.300 -0.101 0.000 1.171 83 D CA 0.319 54.150 54.000 -0.282 0.000 1.006 83 D CB -0.553 40.110 40.800 -0.227 0.000 1.073 83 D HN 0.377 nan 8.370 nan 0.000 0.513 84 I N 1.767 122.325 120.570 -0.019 0.000 2.465 84 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 84 I C 0.100 176.261 176.117 0.073 0.000 1.014 84 I CA -0.654 60.703 61.300 0.095 0.000 1.093 84 I CB 2.302 40.414 38.000 0.186 0.000 1.267 84 I HN -0.061 nan 8.210 nan 0.000 0.431 85 T N 6.957 121.553 114.554 0.069 0.000 2.770 85 T HA 0.575 4.925 4.350 -0.000 0.000 0.283 85 T C -0.158 174.560 174.700 0.029 0.000 0.988 85 T CA -0.280 61.843 62.100 0.039 0.000 0.957 85 T CB 0.752 69.635 68.868 0.025 0.000 0.930 85 T HN 0.258 nan 8.240 nan 0.000 0.443 86 I N 4.614 125.192 120.570 0.013 0.000 2.339 86 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 86 I C -0.336 175.760 176.117 -0.035 0.000 0.994 86 I CA -0.834 60.454 61.300 -0.021 0.000 1.191 86 I CB 1.145 39.128 38.000 -0.028 0.000 1.343 86 I HN 0.367 nan 8.210 nan 0.000 0.458 87 I N 7.820 128.375 120.570 -0.026 0.000 2.354 87 I HA 0.314 4.484 4.170 -0.000 0.000 0.286 87 I C -0.273 175.829 176.117 -0.024 0.000 1.007 87 I CA -0.424 60.863 61.300 -0.021 0.000 1.167 87 I CB 1.215 39.216 38.000 0.003 0.000 1.320 87 I HN 0.435 nan 8.210 nan 0.000 0.458 88 L N 6.835 128.005 121.223 -0.090 0.000 2.287 88 L HA 0.323 4.663 4.340 -0.000 0.000 0.280 88 L C 0.618 177.449 176.870 -0.065 0.000 1.055 88 L CA -0.077 54.669 54.840 -0.156 0.000 0.863 88 L CB 0.564 42.404 42.059 -0.367 0.000 1.245 88 L HN 0.682 nan 8.230 nan 0.000 0.432 89 S N 0.000 115.711 115.700 0.018 0.000 2.498 89 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 89 S CA 0.000 58.222 58.200 0.036 0.000 1.107 89 S CB 0.000 63.223 63.200 0.039 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517