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 1vqy_1_D DATA FIRST_RESID 2 DATA SEQUENCE IVEERIYRIR GGKXQEYLKL VREEGIAIQA PILGNLIGYF VTDIGPLSQV DATA SEQUENCE IHXWGYASLD DRAERRGKLA EDQRWQAFIP RLSVLIESSE NRILLPTDFS DATA SEQUENCE PLR 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.189 176.117 0.119 0.000 1.063 2 I CA 0.000 61.360 61.300 0.099 0.000 1.566 2 I CB 0.000 38.085 38.000 0.142 0.000 1.214 3 V N 4.061 124.033 119.914 0.098 0.000 2.409 3 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 3 V C 0.083 176.259 176.094 0.138 0.000 1.020 3 V CA -0.652 61.710 62.300 0.103 0.000 0.848 3 V CB 1.986 33.836 31.823 0.045 0.000 0.990 3 V HN 0.743 nan 8.190 nan 0.000 0.430 4 E N 3.986 124.319 120.200 0.222 0.000 2.174 4 E HA 0.357 4.707 4.350 -0.000 0.000 0.282 4 E C -0.659 176.038 176.600 0.163 0.000 0.992 4 E CA -0.443 56.084 56.400 0.212 0.000 0.803 4 E CB 1.291 31.179 29.700 0.313 0.000 1.090 4 E HN 0.781 nan 8.360 nan 0.000 0.396 5 E N 4.888 125.135 120.200 0.078 0.000 2.133 5 E HA 0.256 4.606 4.350 -0.000 0.000 0.274 5 E C -0.970 175.610 176.600 -0.034 0.000 0.930 5 E CA -0.649 55.758 56.400 0.012 0.000 0.770 5 E CB 0.862 30.562 29.700 -0.001 0.000 1.104 5 E HN 0.428 nan 8.360 nan 0.000 0.403 6 R N 4.222 124.620 120.500 -0.171 0.000 2.393 6 R HA 0.537 4.877 4.340 -0.000 0.000 0.310 6 R C -0.578 175.492 176.300 -0.384 0.000 0.968 6 R CA -0.643 55.283 56.100 -0.289 0.000 0.867 6 R CB 1.349 31.339 30.300 -0.516 0.000 1.124 6 R HN 0.466 nan 8.270 nan 0.000 0.450 7 I N 3.578 124.084 120.570 -0.107 0.000 2.468 7 I HA 0.297 4.467 4.170 -0.000 0.000 0.284 7 I C -1.140 175.129 176.117 0.253 0.000 1.038 7 I CA -0.769 60.533 61.300 0.003 0.000 1.083 7 I CB 1.065 39.083 38.000 0.029 0.000 1.223 7 I HN 0.372 nan 8.210 nan 0.000 0.443 8 Y N 4.546 124.869 120.300 0.037 0.000 2.429 8 Y HA 0.559 5.108 4.550 -0.000 0.000 0.342 8 Y C 0.126 176.015 175.900 -0.018 0.000 1.004 8 Y CA -1.497 56.617 58.100 0.023 0.000 1.075 8 Y CB 1.764 40.243 38.460 0.032 0.000 1.214 8 Y HN 0.479 nan 8.280 nan 0.000 0.455 9 R N 3.593 124.166 120.500 0.123 0.000 2.294 9 R HA 0.570 4.909 4.340 -0.000 0.000 0.319 9 R C -1.324 174.978 176.300 0.005 0.000 0.984 9 R CA -0.508 55.620 56.100 0.047 0.000 0.861 9 R CB 0.547 30.866 30.300 0.031 0.000 1.104 9 R HN 0.510 nan 8.270 nan 0.000 0.451 10 I N 4.160 124.719 120.570 -0.018 0.000 2.392 10 I HA 0.290 4.460 4.170 -0.000 0.000 0.295 10 I C 0.769 176.881 176.117 -0.007 0.000 0.985 10 I CA -0.814 60.461 61.300 -0.041 0.000 1.221 10 I CB 1.268 39.218 38.000 -0.084 0.000 1.366 10 I HN 0.707 nan 8.210 nan 0.000 0.467 11 R N 3.005 123.506 120.500 0.001 0.000 2.638 11 R HA 0.129 4.469 4.340 -0.000 0.000 0.268 11 R C 0.480 176.789 176.300 0.015 0.000 1.006 11 R CA 0.143 56.247 56.100 0.008 0.000 1.088 11 R CB 0.379 30.685 30.300 0.009 0.000 0.950 11 R HN 0.887 nan 8.270 nan 0.000 0.419 12 G N 1.344 110.151 108.800 0.013 0.000 2.305 12 G HA2 0.326 4.286 3.960 -0.000 0.000 0.243 12 G HA3 0.326 4.286 3.960 -0.000 0.000 0.243 12 G C 0.909 175.820 174.900 0.020 0.000 1.288 12 G CA 0.109 45.219 45.100 0.016 0.000 0.901 12 G HN 1.022 nan 8.290 nan 0.000 0.516 13 G N 1.287 110.101 108.800 0.025 0.000 2.199 13 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 13 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 13 G C 0.706 175.629 174.900 0.037 0.000 0.982 13 G CA 0.836 45.953 45.100 0.027 0.000 0.632 13 G HN 0.755 nan 8.290 nan 0.000 0.529 17 E N 0.445 120.701 120.200 0.093 0.000 2.077 17 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 17 E C 1.716 178.377 176.600 0.102 0.000 0.989 17 E CA 1.122 57.569 56.400 0.077 0.000 0.800 17 E CB 0.008 29.745 29.700 0.062 0.000 0.746 17 E HN 0.247 nan 8.360 nan 0.000 0.452 18 Y N 1.114 121.442 120.300 0.046 0.000 2.114 18 Y HA -0.242 4.308 4.550 -0.000 0.000 0.282 18 Y C 1.950 177.898 175.900 0.080 0.000 1.165 18 Y CA 1.801 59.946 58.100 0.074 0.000 1.148 18 Y CB -0.176 38.349 38.460 0.109 0.000 0.972 18 Y HN 0.025 nan 8.280 nan 0.000 0.504 19 L N 0.068 121.411 121.223 0.200 0.000 2.109 19 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 19 L C 2.602 179.458 176.870 -0.023 0.000 1.086 19 L CA 1.520 56.407 54.840 0.078 0.000 0.760 19 L CB -0.562 41.561 42.059 0.106 0.000 0.910 19 L HN 0.122 nan 8.230 nan 0.000 0.437 20 K N 0.867 121.272 120.400 0.007 0.000 2.002 20 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 20 K C 2.198 178.795 176.600 -0.005 0.000 1.048 20 K CA 1.398 57.683 56.287 -0.003 0.000 0.930 20 K CB -0.147 32.361 32.500 0.014 0.000 0.714 20 K HN 0.180 nan 8.250 nan 0.000 0.438 21 L N 0.682 121.913 121.223 0.012 0.000 2.013 21 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 21 L C 2.444 179.397 176.870 0.139 0.000 1.073 21 L CA 1.286 56.199 54.840 0.122 0.000 0.753 21 L CB -0.406 41.696 42.059 0.071 0.000 0.890 21 L HN 0.088 nan 8.230 nan 0.000 0.432 22 V N -0.668 119.234 119.914 -0.020 0.000 2.379 22 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 22 V C 2.597 178.591 176.094 -0.167 0.000 1.044 22 V CA 1.663 63.900 62.300 -0.106 0.000 1.036 22 V CB -0.625 31.038 31.823 -0.266 0.000 0.664 22 V HN 0.432 nan 8.190 nan 0.000 0.453 23 R N 0.349 120.757 120.500 -0.153 0.000 2.083 23 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 23 R C 2.092 178.329 176.300 -0.105 0.000 1.137 23 R CA 2.162 58.180 56.100 -0.136 0.000 0.951 23 R CB -0.109 30.130 30.300 -0.102 0.000 0.851 23 R HN 0.622 nan 8.270 nan 0.000 0.434 24 E N -1.408 118.744 120.200 -0.080 0.000 2.400 24 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 24 E C 1.121 177.668 176.600 -0.088 0.000 1.012 24 E CA 0.466 56.828 56.400 -0.064 0.000 0.875 24 E CB 0.594 30.275 29.700 -0.032 0.000 0.859 24 E HN 0.415 nan 8.360 nan 0.000 0.498 25 E N -0.928 119.180 120.200 -0.153 0.000 3.001 25 E HA 0.042 4.392 4.350 -0.000 0.000 0.211 25 E C 1.814 178.105 176.600 -0.516 0.000 1.026 25 E CA 0.463 56.708 56.400 -0.258 0.000 1.614 25 E CB 0.134 29.727 29.700 -0.178 0.000 1.672 25 E HN 0.142 nan 8.360 nan 0.000 0.869 26 G N 1.713 110.051 108.800 -0.770 0.000 2.434 26 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.214 26 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.214 26 G C 1.415 176.207 174.900 -0.180 0.000 1.202 26 G CA 0.785 45.342 45.100 -0.904 0.000 0.788 26 G HN 0.205 nan 8.290 nan 0.000 0.539 27 I N 1.655 122.162 120.570 -0.106 0.000 2.493 27 I HA 0.080 4.250 4.170 -0.000 0.000 0.254 27 I C 2.894 179.006 176.117 -0.007 0.000 1.160 27 I CA 0.965 62.269 61.300 0.006 0.000 1.445 27 I CB -0.131 37.829 38.000 -0.066 0.000 1.086 27 I HN 0.182 nan 8.210 nan 0.000 0.433 28 A N 0.087 122.870 122.820 -0.061 0.000 2.015 28 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 28 A C 2.256 179.822 177.584 -0.030 0.000 1.163 28 A CA 1.655 53.664 52.037 -0.046 0.000 0.646 28 A CB -0.764 18.198 19.000 -0.063 0.000 0.806 28 A HN 0.477 nan 8.150 nan 0.000 0.448 29 I N -1.316 119.237 120.570 -0.029 0.000 2.277 29 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 29 I C 2.735 178.825 176.117 -0.046 0.000 1.094 29 I CA 1.469 62.772 61.300 0.004 0.000 1.393 29 I CB -0.306 37.761 38.000 0.111 0.000 1.078 29 I HN 0.439 nan 8.210 nan 0.000 0.417 30 Q N 1.099 120.863 119.800 -0.060 0.000 2.049 30 Q HA -0.164 4.176 4.340 -0.000 0.000 0.198 30 Q C 2.357 178.324 176.000 -0.054 0.000 0.971 30 Q CA 1.715 57.391 55.803 -0.212 0.000 0.833 30 Q CB -0.073 28.571 28.738 -0.157 0.000 0.896 30 Q HN 0.505 nan 8.270 nan 0.000 0.434 31 A N 1.262 124.158 122.820 0.125 0.000 1.877 31 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 31 A C -0.482 177.164 177.584 0.103 0.000 1.186 31 A CA 1.288 53.466 52.037 0.234 0.000 0.620 31 A CB -1.606 17.496 19.000 0.170 0.000 0.822 31 A HN 0.397 nan 8.150 nan 0.000 0.443 32 P HA -0.152 nan 4.420 nan 0.000 0.216 32 P C 1.335 178.631 177.300 -0.007 0.000 1.153 32 P CA 1.100 64.206 63.100 0.010 0.000 0.858 32 P CB -0.125 31.572 31.700 -0.005 0.000 0.789 33 I N -1.820 118.724 120.570 -0.044 0.000 2.406 33 I HA -0.147 4.023 4.170 -0.000 0.000 0.249 33 I C 2.253 178.330 176.117 -0.066 0.000 1.122 33 I CA 1.079 62.335 61.300 -0.072 0.000 1.431 33 I CB -0.422 37.496 38.000 -0.137 0.000 1.087 33 I HN -0.113 nan 8.210 nan 0.000 0.424 34 L N -0.095 121.073 121.223 -0.093 0.000 2.179 34 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 34 L C 1.925 178.811 176.870 0.027 0.000 1.096 34 L CA 1.195 55.992 54.840 -0.072 0.000 0.779 34 L CB -0.515 41.317 42.059 -0.379 0.000 0.922 34 L HN 0.528 nan 8.230 nan 0.000 0.443 35 G N -0.054 108.786 108.800 0.067 0.000 2.279 35 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.223 35 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.223 35 G C 0.263 175.179 174.900 0.028 0.000 1.015 35 G CA 0.215 45.339 45.100 0.039 0.000 0.621 35 G HN 0.342 nan 8.290 nan 0.000 0.506 36 N N -0.152 118.570 118.700 0.038 0.000 2.732 36 N HA 0.379 5.119 4.740 -0.000 0.000 0.235 36 N C -0.561 174.915 175.510 -0.057 0.000 1.466 36 N CA -0.506 52.526 53.050 -0.030 0.000 0.751 36 N CB 0.340 38.774 38.487 -0.089 0.000 1.317 36 N HN 0.484 nan 8.380 nan 0.000 0.525 37 L N 2.671 123.817 121.223 -0.128 0.000 2.534 37 L HA 0.199 4.539 4.340 -0.000 0.000 0.271 37 L C 0.854 177.499 176.870 -0.375 0.000 1.178 37 L CA 0.602 55.102 54.840 -0.567 0.000 0.907 37 L CB 0.148 41.852 42.059 -0.592 0.000 1.164 37 L HN 0.397 nan 8.230 nan 0.000 0.482 38 I N 3.659 123.985 120.570 -0.406 0.000 2.556 38 I HA 0.298 4.468 4.170 -0.000 0.000 0.251 38 I C 1.100 177.075 176.117 -0.238 0.000 1.105 38 I CA 0.937 62.098 61.300 -0.232 0.000 1.436 38 I CB -0.879 37.032 38.000 -0.149 0.000 1.139 38 I HN 0.694 nan 8.210 nan 0.000 0.438 39 G N -0.759 107.827 108.800 -0.357 0.000 2.677 39 G HA2 0.506 4.466 3.960 -0.000 0.000 0.291 39 G HA3 0.506 4.466 3.960 -0.000 0.000 0.291 39 G C -2.299 172.155 174.900 -0.742 0.000 1.435 39 G CA -0.180 44.585 45.100 -0.559 0.000 0.826 39 G HN -0.073 nan 8.290 nan 0.000 0.491 40 Y N 0.266 119.861 120.300 -1.175 0.000 2.330 40 Y HA 0.670 5.220 4.550 -0.000 0.000 0.324 40 Y C -1.402 174.054 175.900 -0.741 0.000 1.093 40 Y CA -1.400 56.279 58.100 -0.701 0.000 1.103 40 Y CB 1.461 39.678 38.460 -0.404 0.000 1.183 40 Y HN 0.494 nan 8.280 nan 0.000 0.433 41 F N 3.367 123.427 119.950 0.184 0.000 2.613 41 F HA 0.778 5.305 4.527 -0.000 0.000 0.314 41 F C -0.861 175.021 175.800 0.136 0.000 1.075 41 F CA -1.436 56.639 58.000 0.126 0.000 0.945 41 F CB 1.611 40.636 39.000 0.041 0.000 1.310 41 F HN 0.014 nan 8.300 nan 0.000 0.467 42 V N 0.797 120.891 119.914 0.301 0.000 2.495 42 V HA 0.428 4.548 4.120 -0.000 0.000 0.298 42 V C -0.332 175.847 176.094 0.141 0.000 1.031 42 V CA -0.828 61.587 62.300 0.192 0.000 0.871 42 V CB 1.875 33.786 31.823 0.148 0.000 0.988 42 V HN 0.820 nan 8.190 nan 0.000 0.432 43 T N 2.947 117.558 114.554 0.095 0.000 2.851 43 T HA 0.100 4.450 4.350 -0.000 0.000 0.298 43 T C 0.745 175.472 174.700 0.045 0.000 0.977 43 T CA 0.143 62.274 62.100 0.052 0.000 1.126 43 T CB 1.113 70.000 68.868 0.033 0.000 0.916 43 T HN 0.923 nan 8.240 nan 0.000 0.529 44 D N 2.093 122.512 120.400 0.032 0.000 2.379 44 D HA 0.144 4.784 4.640 -0.000 0.000 0.218 44 D C 0.039 176.349 176.300 0.017 0.000 1.006 44 D CA 0.239 54.256 54.000 0.028 0.000 0.893 44 D CB 0.356 41.174 40.800 0.029 0.000 1.019 44 D HN 0.539 nan 8.370 nan 0.000 0.503 45 I N 0.364 120.939 120.570 0.008 0.000 2.497 45 I HA 0.633 4.803 4.170 -0.000 0.000 0.284 45 I C 0.339 176.455 176.117 -0.002 0.000 1.060 45 I CA -0.590 60.711 61.300 0.003 0.000 1.071 45 I CB 1.788 39.788 38.000 -0.001 0.000 1.216 45 I HN 0.160 nan 8.210 nan 0.000 0.442 46 G N 6.677 115.477 108.800 0.002 0.000 2.366 46 G HA2 0.090 4.050 3.960 -0.000 0.000 0.190 46 G HA3 0.090 4.050 3.960 -0.000 0.000 0.190 46 G C -3.180 171.723 174.900 0.005 0.000 1.299 46 G CA -0.719 44.381 45.100 -0.001 0.000 1.056 46 G HN 0.317 nan 8.290 nan 0.000 0.468 47 P HA 0.529 nan 4.420 nan 0.000 0.267 47 P C -0.117 177.193 177.300 0.017 0.000 1.205 47 P CA -0.039 63.068 63.100 0.012 0.000 0.765 47 P CB 0.628 32.336 31.700 0.013 0.000 0.828 48 L N 1.229 122.462 121.223 0.017 0.000 2.416 48 L HA 0.354 4.694 4.340 -0.000 0.000 0.263 48 L C 1.080 177.964 176.870 0.023 0.000 1.065 48 L CA -0.902 53.951 54.840 0.021 0.000 0.798 48 L CB 0.599 42.670 42.059 0.019 0.000 1.267 48 L HN 0.379 nan 8.230 nan 0.000 0.467 49 S N 0.713 116.429 115.700 0.026 0.000 3.550 49 S HA -0.219 4.251 4.470 -0.000 0.000 0.372 49 S C -0.354 174.258 174.600 0.021 0.000 0.966 49 S CA 0.746 58.959 58.200 0.023 0.000 1.229 49 S CB -0.812 62.398 63.200 0.017 0.000 0.917 49 S HN 0.637 nan 8.310 nan 0.000 0.496 50 Q N 0.890 120.710 119.800 0.033 0.000 2.323 50 Q HA 0.698 5.038 4.340 -0.000 0.000 0.271 50 Q C -1.199 174.838 176.000 0.062 0.000 1.048 50 Q CA -0.780 55.050 55.803 0.044 0.000 0.792 50 Q CB 1.896 30.660 28.738 0.043 0.000 1.280 50 Q HN 0.276 nan 8.270 nan 0.000 0.441 51 V N 5.243 125.198 119.914 0.067 0.000 2.555 51 V HA 0.590 4.710 4.120 -0.000 0.000 0.302 51 V C -0.474 175.674 176.094 0.091 0.000 1.038 51 V CA -0.616 61.748 62.300 0.106 0.000 0.887 51 V CB 1.887 33.743 31.823 0.057 0.000 0.991 51 V HN 0.755 nan 8.190 nan 0.000 0.434 52 I N 5.319 125.969 120.570 0.132 0.000 2.499 52 I HA 0.558 4.728 4.170 -0.000 0.000 0.288 52 I C -0.661 175.463 176.117 0.012 0.000 1.048 52 I CA -0.469 60.869 61.300 0.064 0.000 1.062 52 I CB 1.806 39.878 38.000 0.120 0.000 1.238 52 I HN 0.803 nan 8.210 nan 0.000 0.426 56 G N 1.610 110.304 108.800 -0.177 0.000 2.348 56 G HA2 0.699 4.659 3.960 -0.000 0.000 0.312 56 G HA3 0.699 4.659 3.960 -0.000 0.000 0.312 56 G C -1.857 172.808 174.900 -0.392 0.000 1.126 56 G CA -0.308 44.691 45.100 -0.168 0.000 0.865 56 G HN 0.346 nan 8.290 nan 0.000 0.474 57 Y N 0.023 120.365 120.300 0.070 0.000 2.553 57 Y HA 0.500 5.050 4.550 -0.000 0.000 0.347 57 Y C 1.033 176.948 175.900 0.025 0.000 1.019 57 Y CA -0.361 57.766 58.100 0.045 0.000 1.032 57 Y CB 2.310 40.791 38.460 0.034 0.000 1.284 57 Y HN 0.616 nan 8.280 nan 0.000 0.466 58 A N 1.185 124.117 122.820 0.187 0.000 1.968 58 A HA 0.192 4.512 4.320 -0.000 0.000 0.217 58 A C 0.637 178.271 177.584 0.083 0.000 1.169 58 A CA 1.677 53.775 52.037 0.102 0.000 0.638 58 A CB -0.366 18.678 19.000 0.074 0.000 0.812 58 A HN 0.763 nan 8.150 nan 0.000 0.446 59 S N -3.485 112.269 115.700 0.090 0.000 2.636 59 S HA 0.510 4.980 4.470 -0.000 0.000 0.268 59 S C 0.234 174.825 174.600 -0.015 0.000 1.159 59 S CA -0.335 57.886 58.200 0.036 0.000 0.815 59 S CB 0.145 63.353 63.200 0.013 0.000 1.130 59 S HN 0.085 nan 8.310 nan 0.000 0.471 60 L N 0.611 121.806 121.223 -0.048 0.000 2.240 60 L HA 0.054 4.394 4.340 -0.000 0.000 0.211 60 L C 1.572 178.363 176.870 -0.131 0.000 1.106 60 L CA 1.057 55.828 54.840 -0.115 0.000 0.793 60 L CB -0.604 41.408 42.059 -0.078 0.000 0.927 60 L HN 0.666 nan 8.230 nan 0.000 0.446 61 D N -0.007 120.346 120.400 -0.079 0.000 2.144 61 D HA -0.198 4.442 4.640 -0.000 0.000 0.200 61 D C 1.718 177.969 176.300 -0.082 0.000 0.978 61 D CA 1.169 55.126 54.000 -0.071 0.000 0.833 61 D CB -0.072 40.703 40.800 -0.041 0.000 0.961 61 D HN 0.244 nan 8.370 nan 0.000 0.470 62 D N 0.261 120.621 120.400 -0.066 0.000 2.097 62 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 62 D C 2.026 178.251 176.300 -0.126 0.000 0.989 62 D CA 0.937 54.912 54.000 -0.042 0.000 0.827 62 D CB 0.114 40.935 40.800 0.036 0.000 0.966 62 D HN -0.012 nan 8.370 nan 0.000 0.456 63 R N -0.048 120.246 120.500 -0.344 0.000 2.096 63 R HA -0.209 4.131 4.340 -0.000 0.000 0.240 63 R C 2.153 178.209 176.300 -0.407 0.000 1.139 63 R CA 1.728 57.357 56.100 -0.785 0.000 0.952 63 R CB -0.443 29.158 30.300 -1.165 0.000 0.854 63 R HN 0.218 nan 8.270 nan 0.000 0.436 64 A N 0.254 122.916 122.820 -0.263 0.000 1.908 64 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 64 A C 2.066 179.578 177.584 -0.120 0.000 1.181 64 A CA 1.920 53.858 52.037 -0.165 0.000 0.627 64 A CB -0.743 18.188 19.000 -0.116 0.000 0.818 64 A HN 0.514 nan 8.150 nan 0.000 0.445 65 E N -0.177 119.962 120.200 -0.101 0.000 2.047 65 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 65 E C 2.336 178.895 176.600 -0.068 0.000 0.987 65 E CA 1.502 57.862 56.400 -0.066 0.000 0.799 65 E CB -0.417 29.256 29.700 -0.045 0.000 0.752 65 E HN 0.758 nan 8.360 nan 0.000 0.449 66 R N -0.496 119.960 120.500 -0.073 0.000 2.075 66 R HA 0.099 4.439 4.340 -0.000 0.000 0.232 66 R C 2.912 179.147 176.300 -0.107 0.000 1.126 66 R CA 1.505 57.573 56.100 -0.054 0.000 0.963 66 R CB -0.332 29.989 30.300 0.036 0.000 0.858 66 R HN 0.214 nan 8.270 nan 0.000 0.435 67 R N 0.071 120.485 120.500 -0.143 0.000 2.152 67 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 67 R C 2.312 178.541 176.300 -0.118 0.000 1.117 67 R CA 1.119 57.119 56.100 -0.168 0.000 0.981 67 R CB -0.362 29.836 30.300 -0.170 0.000 0.870 67 R HN 0.336 nan 8.270 nan 0.000 0.451 68 G N 1.110 109.856 108.800 -0.089 0.000 2.453 68 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.215 68 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.215 68 G C 1.589 176.461 174.900 -0.047 0.000 1.201 68 G CA 0.554 45.621 45.100 -0.054 0.000 0.784 68 G HN 0.119 nan 8.290 nan 0.000 0.545 69 K N 0.027 120.393 120.400 -0.056 0.000 2.059 69 K HA -0.106 4.214 4.320 -0.000 0.000 0.212 69 K C 2.509 179.067 176.600 -0.071 0.000 1.050 69 K CA 1.344 57.600 56.287 -0.051 0.000 0.927 69 K CB -0.999 31.470 32.500 -0.052 0.000 0.714 69 K HN 0.331 nan 8.250 nan 0.000 0.447 70 L N 0.684 121.818 121.223 -0.148 0.000 2.012 70 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 70 L C 2.342 179.126 176.870 -0.143 0.000 1.073 70 L CA 2.343 57.013 54.840 -0.283 0.000 0.748 70 L CB -0.968 40.771 42.059 -0.533 0.000 0.891 70 L HN 0.265 nan 8.230 nan 0.000 0.431 71 A N -1.209 121.597 122.820 -0.023 0.000 2.067 71 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 71 A C 2.038 179.710 177.584 0.147 0.000 1.158 71 A CA 1.570 53.700 52.037 0.155 0.000 0.661 71 A CB -0.531 18.531 19.000 0.103 0.000 0.801 71 A HN 0.665 nan 8.150 nan 0.000 0.452 72 E N -0.069 120.178 120.200 0.078 0.000 2.474 72 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 72 E C -0.118 176.532 176.600 0.083 0.000 1.041 72 E CA -0.303 56.139 56.400 0.069 0.000 0.874 72 E CB 0.157 29.878 29.700 0.034 0.000 0.914 72 E HN 0.549 nan 8.360 nan 0.000 0.498 73 D N 1.790 122.254 120.400 0.106 0.000 2.383 73 D HA -0.076 4.564 4.640 -0.000 0.000 0.252 73 D C 0.846 177.243 176.300 0.162 0.000 1.166 73 D CA 0.195 54.266 54.000 0.118 0.000 0.879 73 D CB 1.189 42.056 40.800 0.113 0.000 1.164 73 D HN 0.095 nan 8.370 nan 0.000 0.462 74 Q N 4.490 124.356 119.800 0.109 0.000 2.030 74 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 74 Q C 1.723 177.791 176.000 0.114 0.000 0.986 74 Q CA 1.338 57.198 55.803 0.094 0.000 0.843 74 Q CB 0.202 28.977 28.738 0.062 0.000 0.904 74 Q HN 0.520 nan 8.270 nan 0.000 0.420 75 R N -0.442 120.131 120.500 0.122 0.000 2.105 75 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 75 R C 2.125 178.552 176.300 0.211 0.000 1.135 75 R CA 1.703 57.882 56.100 0.132 0.000 0.967 75 R CB -0.552 29.812 30.300 0.107 0.000 0.861 75 R HN 0.577 nan 8.270 nan 0.000 0.442 76 W N 1.842 123.183 121.300 0.068 0.000 2.409 76 W HA -0.132 4.528 4.660 -0.000 0.000 0.299 76 W C 1.383 177.991 176.519 0.148 0.000 1.203 76 W CA 1.090 58.513 57.345 0.129 0.000 1.298 76 W CB 0.005 29.517 29.460 0.088 0.000 1.127 76 W HN 0.180 nan 8.180 nan 0.000 0.528 77 Q N 0.212 120.116 119.800 0.174 0.000 2.291 77 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 77 Q C 2.301 178.293 176.000 -0.014 0.000 0.976 77 Q CA 1.678 57.509 55.803 0.048 0.000 0.875 77 Q CB -0.325 28.462 28.738 0.083 0.000 0.927 77 Q HN 0.232 nan 8.270 nan 0.000 0.450 78 A N -0.552 122.284 122.820 0.026 0.000 2.123 78 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 78 A C 1.552 179.137 177.584 0.001 0.000 1.152 78 A CA 0.425 52.471 52.037 0.015 0.000 0.728 78 A CB -0.142 18.886 19.000 0.047 0.000 0.814 78 A HN 0.450 nan 8.150 nan 0.000 0.464 79 F N -0.966 118.850 119.950 -0.224 0.000 2.453 79 F HA 0.184 4.711 4.527 -0.000 0.000 0.284 79 F C 1.527 177.066 175.800 -0.434 0.000 1.065 79 F CA 0.558 58.374 58.000 -0.305 0.000 1.411 79 F CB -0.035 38.771 39.000 -0.324 0.000 1.131 79 F HN 0.115 nan 8.300 nan 0.000 0.582 80 I N 2.156 122.291 120.570 -0.726 0.000 2.361 80 I HA -0.075 4.095 4.170 -0.000 0.000 0.251 80 I C -1.129 174.672 176.117 -0.526 0.000 1.133 80 I CA 1.275 62.072 61.300 -0.838 0.000 1.413 80 I CB -1.390 36.123 38.000 -0.813 0.000 1.073 80 I HN 0.020 nan 8.210 nan 0.000 0.424 81 P HA -0.142 nan 4.420 nan 0.000 0.217 81 P C 1.668 178.806 177.300 -0.271 0.000 1.150 81 P CA 1.601 64.552 63.100 -0.248 0.000 0.832 81 P CB -0.120 31.479 31.700 -0.168 0.000 0.787 82 R N -1.210 119.072 120.500 -0.362 0.000 2.092 82 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 82 R C 2.155 178.236 176.300 -0.365 0.000 1.119 82 R CA 0.889 56.792 56.100 -0.329 0.000 0.970 82 R CB -1.009 29.090 30.300 -0.335 0.000 0.864 82 R HN 0.166 nan 8.270 nan 0.000 0.440 83 L N 0.244 121.114 121.223 -0.588 0.000 2.044 83 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 83 L C 2.003 178.788 176.870 -0.141 0.000 1.075 83 L CA 1.683 56.276 54.840 -0.412 0.000 0.747 83 L CB -0.280 41.410 42.059 -0.615 0.000 0.903 83 L HN -0.023 nan 8.230 nan 0.000 0.435 84 S N -1.200 114.391 115.700 -0.182 0.000 2.383 84 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 84 S C 1.970 176.526 174.600 -0.074 0.000 1.030 84 S CA 1.361 59.501 58.200 -0.100 0.000 1.002 84 S CB -0.607 62.526 63.200 -0.113 0.000 0.829 84 S HN 0.399 nan 8.310 nan 0.000 0.467 85 V N 1.887 121.751 119.914 -0.084 0.000 2.720 85 V HA -0.055 4.065 4.120 -0.000 0.000 0.256 85 V C 1.467 177.545 176.094 -0.027 0.000 1.082 85 V CA 1.400 63.666 62.300 -0.057 0.000 1.101 85 V CB -0.465 31.321 31.823 -0.063 0.000 0.693 85 V HN 0.496 nan 8.190 nan 0.000 0.479 86 L N -0.523 120.701 121.223 0.002 0.000 2.509 86 L HA 0.256 4.596 4.340 -0.000 0.000 0.222 86 L C 0.688 177.577 176.870 0.032 0.000 1.123 86 L CA 0.267 55.136 54.840 0.048 0.000 0.856 86 L CB -0.044 42.097 42.059 0.136 0.000 0.985 86 L HN 0.176 nan 8.230 nan 0.000 0.456 87 I N 0.505 121.071 120.570 -0.006 0.000 2.312 87 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 87 I C 1.473 177.548 176.117 -0.070 0.000 1.031 87 I CA -0.045 61.210 61.300 -0.074 0.000 1.293 87 I CB 1.457 39.335 38.000 -0.204 0.000 1.403 87 I HN 0.093 nan 8.210 nan 0.000 0.484 88 E N 4.642 124.813 120.200 -0.048 0.000 2.122 88 E HA 0.035 4.385 4.350 -0.000 0.000 0.190 88 E C 0.791 177.370 176.600 -0.034 0.000 0.977 88 E CA 1.101 57.482 56.400 -0.032 0.000 0.820 88 E CB 0.164 29.855 29.700 -0.015 0.000 0.770 88 E HN 0.740 nan 8.360 nan 0.000 0.462 89 S N -1.570 114.109 115.700 -0.037 0.000 2.596 89 S HA 0.662 5.132 4.470 -0.000 0.000 0.270 89 S C -0.470 174.114 174.600 -0.026 0.000 1.155 89 S CA -0.114 58.070 58.200 -0.027 0.000 0.827 89 S CB 1.805 65.005 63.200 -0.000 0.000 1.130 89 S HN 0.948 nan 8.310 nan 0.000 0.467 90 S N -0.448 115.248 115.700 -0.006 0.000 2.596 90 S HA 0.892 5.362 4.470 -0.000 0.000 0.270 90 S C -1.441 173.215 174.600 0.093 0.000 1.155 90 S CA -0.787 57.452 58.200 0.065 0.000 0.827 90 S CB 1.855 65.006 63.200 -0.082 0.000 1.130 90 S HN 1.275 nan 8.310 nan 0.000 0.467 91 E N 0.180 120.472 120.200 0.153 0.000 2.416 91 E HA 0.616 4.966 4.350 -0.000 0.000 0.280 91 E C -1.860 174.801 176.600 0.103 0.000 1.055 91 E CA -1.008 55.451 56.400 0.099 0.000 0.825 91 E CB 1.270 31.009 29.700 0.064 0.000 1.312 91 E HN 0.735 nan 8.360 nan 0.000 0.452 92 N N 0.332 119.072 118.700 0.066 0.000 2.853 92 N HA 0.608 5.348 4.740 -0.000 0.000 0.258 92 N C -1.214 174.316 175.510 0.033 0.000 1.444 92 N CA -0.870 52.209 53.050 0.047 0.000 0.837 92 N CB 1.890 40.411 38.487 0.057 0.000 1.489 92 N HN 0.840 nan 8.380 nan 0.000 0.529 93 R N -1.055 119.463 120.500 0.030 0.000 2.716 93 R HA 0.569 4.909 4.340 -0.000 0.000 0.271 93 R C -1.439 174.881 176.300 0.034 0.000 1.028 93 R CA -0.953 55.162 56.100 0.025 0.000 0.883 93 R CB 0.834 31.145 30.300 0.017 0.000 1.250 93 R HN 0.362 nan 8.270 nan 0.000 0.465 94 I N 2.647 123.234 120.570 0.027 0.000 2.354 94 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 94 I C -0.252 175.880 176.117 0.025 0.000 0.989 94 I CA -0.977 60.344 61.300 0.035 0.000 1.188 94 I CB 1.336 39.351 38.000 0.025 0.000 1.342 94 I HN 0.510 nan 8.210 nan 0.000 0.457 95 L N 6.613 127.854 121.223 0.030 0.000 2.341 95 L HA 0.556 4.896 4.340 -0.000 0.000 0.278 95 L C -0.611 176.263 176.870 0.007 0.000 1.005 95 L CA -0.654 54.193 54.840 0.012 0.000 0.818 95 L CB 2.097 44.161 42.059 0.008 0.000 1.259 95 L HN 0.315 nan 8.230 nan 0.000 0.418 96 L N 4.289 125.506 121.223 -0.011 0.000 2.276 96 L HA 0.452 4.792 4.340 -0.000 0.000 0.286 96 L C -2.037 174.800 176.870 -0.056 0.000 1.024 96 L CA -1.836 52.990 54.840 -0.023 0.000 0.826 96 L CB 1.065 43.111 42.059 -0.021 0.000 1.211 96 L HN 0.345 nan 8.230 nan 0.000 0.422 97 P HA 0.081 nan 4.420 nan 0.000 0.266 97 P C 0.170 177.364 177.300 -0.177 0.000 1.195 97 P CA -0.233 62.799 63.100 -0.114 0.000 0.768 97 P CB 0.494 32.142 31.700 -0.088 0.000 0.838 98 T N -1.550 112.812 114.554 -0.320 0.000 2.766 98 T HA 0.069 4.419 4.350 -0.000 0.000 0.295 98 T C 0.967 175.412 174.700 -0.425 0.000 1.024 98 T CA -0.345 61.464 62.100 -0.485 0.000 1.018 98 T CB 0.385 68.596 68.868 -1.095 0.000 1.002 98 T HN 0.475 nan 8.240 nan 0.000 0.532 99 D N -0.235 119.979 120.400 -0.310 0.000 2.371 99 D HA -0.061 4.579 4.640 -0.000 0.000 0.221 99 D C 0.837 177.115 176.300 -0.037 0.000 0.986 99 D CA 0.390 54.324 54.000 -0.109 0.000 0.899 99 D CB -0.657 40.150 40.800 0.011 0.000 0.902 99 D HN 0.702 nan 8.370 nan 0.000 0.530 100 F N -1.296 118.655 119.950 0.002 0.000 2.698 100 F HA 0.440 4.967 4.527 -0.000 0.000 0.304 100 F C 0.435 176.235 175.800 0.000 0.000 1.108 100 F CA -1.335 56.666 58.000 0.001 0.000 1.263 100 F CB -0.354 38.646 39.000 -0.000 0.000 1.013 100 F HN -0.118 nan 8.300 nan 0.000 0.532 101 S N 2.320 117.891 115.700 -0.214 0.000 2.465 101 S HA 0.324 4.794 4.470 -0.000 0.000 0.279 101 S C -1.353 173.227 174.600 -0.033 0.000 1.201 101 S CA -1.184 56.946 58.200 -0.116 0.000 1.053 101 S CB 0.966 64.056 63.200 -0.183 0.000 0.953 101 S HN -0.037 nan 8.310 nan 0.000 0.488 102 P HA -0.105 nan 4.420 nan 0.000 0.216 102 P C 0.177 177.474 177.300 -0.005 0.000 1.157 102 P CA 0.624 63.731 63.100 0.011 0.000 0.880 102 P CB 0.057 31.770 31.700 0.020 0.000 0.791 103 L N -0.033 121.183 121.223 -0.013 0.000 2.315 103 L HA 0.291 4.631 4.340 -0.000 0.000 0.283 103 L C 0.299 177.150 176.870 -0.031 0.000 1.089 103 L CA 0.297 55.127 54.840 -0.018 0.000 0.833 103 L CB -0.643 41.407 42.059 -0.014 0.000 1.170 103 L HN -0.154 nan 8.230 nan 0.000 0.442 104 R N 0.000 120.484 120.500 -0.026 0.000 2.786 104 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 104 R CA 0.000 56.081 56.100 -0.033 0.000 0.921 104 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 104 R HN 0.000 nan 8.270 nan 0.000 0.535