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 2c6y_1_A DATA FIRST_RESID 1 DATA SEQUENCE DSKPPYSYAQ LIVQAITMAP DKQLTLNGIY THITKNYPYY RTADKGWQNS DATA SEQUENCE IRHNLSLNRY FIKVPRSQEE PGKGSFWRID PASESKLIEQ AFRKRRPR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.349 176.300 0.081 0.000 2.045 1 D CA 0.000 54.030 54.000 0.050 0.000 0.868 1 D CB 0.000 40.833 40.800 0.056 0.000 0.688 2 S N 1.054 116.765 115.700 0.018 0.000 2.719 2 S HA 0.539 5.009 4.470 0.000 0.000 0.285 2 S C 0.175 174.556 174.600 -0.365 0.000 1.137 2 S CA -1.134 57.005 58.200 -0.101 0.000 1.012 2 S CB 1.312 64.425 63.200 -0.145 0.000 1.134 2 S HN 0.527 nan 8.310 nan 0.000 0.544 3 K N 2.336 122.187 120.400 -0.915 0.000 2.378 3 K HA 0.248 4.568 4.320 0.000 0.000 0.288 3 K C -2.180 174.099 176.600 -0.536 0.000 1.057 3 K CA -1.700 53.848 56.287 -1.231 0.000 0.971 3 K CB 0.064 31.726 32.500 -1.397 0.000 0.975 3 K HN 0.459 nan 8.250 nan 0.000 0.475 4 P HA 0.040 nan 4.420 nan 0.000 0.269 4 P C -2.516 174.566 177.300 -0.364 0.000 1.215 4 P CA -1.223 61.720 63.100 -0.262 0.000 0.780 4 P CB 0.282 31.850 31.700 -0.220 0.000 0.898 5 P HA 0.184 nan 4.420 nan 0.000 0.218 5 P C -1.255 175.638 177.300 -0.678 0.000 1.793 5 P CA 0.136 62.910 63.100 -0.544 0.000 0.941 5 P CB -0.540 30.866 31.700 -0.491 0.000 1.919 6 Y N -1.074 119.115 120.300 -0.186 0.000 2.562 6 Y HA 0.306 4.856 4.550 0.000 0.000 0.345 6 Y C 0.936 176.697 175.900 -0.231 0.000 1.045 6 Y CA -1.046 56.939 58.100 -0.191 0.000 1.028 6 Y CB 1.454 39.768 38.460 -0.244 0.000 1.297 6 Y HN -0.032 nan 8.280 nan 0.000 0.463 7 S N -0.144 115.558 115.700 0.003 0.000 2.632 7 S HA 0.223 4.693 4.470 0.000 0.000 0.267 7 S C 0.484 175.022 174.600 -0.104 0.000 1.276 7 S CA -0.452 57.703 58.200 -0.075 0.000 0.998 7 S CB 0.454 63.674 63.200 0.033 0.000 0.953 7 S HN 0.661 nan 8.310 nan 0.000 0.547 8 Y N 0.821 121.159 120.300 0.064 0.000 2.207 8 Y HA -0.127 4.423 4.550 0.000 0.000 0.287 8 Y C 2.828 178.748 175.900 0.034 0.000 1.156 8 Y CA 1.508 59.625 58.100 0.028 0.000 1.182 8 Y CB -0.760 37.731 38.460 0.051 0.000 0.979 8 Y HN 0.853 nan 8.280 nan 0.000 0.521 9 A N -0.029 122.939 122.820 0.247 0.000 1.902 9 A HA -0.267 4.053 4.320 0.000 0.000 0.217 9 A C 2.075 179.793 177.584 0.224 0.000 1.181 9 A CA 1.811 54.040 52.037 0.319 0.000 0.623 9 A CB -0.727 18.490 19.000 0.361 0.000 0.818 9 A HN 0.514 nan 8.150 nan 0.000 0.443 10 Q N -0.565 119.287 119.800 0.087 0.000 2.096 10 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 10 Q C 2.082 177.978 176.000 -0.173 0.000 0.982 10 Q CA 1.496 57.264 55.803 -0.058 0.000 0.850 10 Q CB -0.319 28.364 28.738 -0.093 0.000 0.901 10 Q HN 0.699 nan 8.270 nan 0.000 0.422 11 L N 0.106 121.250 121.223 -0.130 0.000 2.056 11 L HA -0.190 4.150 4.340 0.000 0.000 0.207 11 L C 2.213 179.040 176.870 -0.073 0.000 1.078 11 L CA 0.489 55.243 54.840 -0.142 0.000 0.749 11 L CB -0.395 41.599 42.059 -0.110 0.000 0.901 11 L HN 0.283 nan 8.230 nan 0.000 0.433 12 I N -0.482 120.060 120.570 -0.046 0.000 2.179 12 I HA -0.234 3.936 4.170 0.000 0.000 0.242 12 I C 2.600 178.676 176.117 -0.069 0.000 1.088 12 I CA 1.380 62.595 61.300 -0.141 0.000 1.357 12 I CB -1.110 36.647 38.000 -0.404 0.000 1.051 12 I HN 0.052 nan 8.210 nan 0.000 0.409 13 V N 0.593 120.547 119.914 0.067 0.000 2.407 13 V HA -0.284 3.837 4.120 0.000 0.000 0.248 13 V C 2.602 178.657 176.094 -0.065 0.000 1.055 13 V CA 1.582 63.935 62.300 0.088 0.000 1.049 13 V CB -0.740 31.145 31.823 0.105 0.000 0.662 13 V HN 0.470 nan 8.190 nan 0.000 0.455 14 Q N -0.385 119.295 119.800 -0.200 0.000 2.020 14 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 14 Q C 2.472 178.324 176.000 -0.246 0.000 0.982 14 Q CA 1.906 57.549 55.803 -0.266 0.000 0.838 14 Q CB -0.426 28.067 28.738 -0.407 0.000 0.899 14 Q HN 0.671 nan 8.270 nan 0.000 0.423 15 A N 1.051 123.651 122.820 -0.366 0.000 1.883 15 A HA -0.204 4.116 4.320 0.000 0.000 0.217 15 A C 1.994 179.384 177.584 -0.325 0.000 1.186 15 A CA 1.346 52.963 52.037 -0.699 0.000 0.624 15 A CB -0.675 18.130 19.000 -0.325 0.000 0.822 15 A HN 0.286 nan 8.150 nan 0.000 0.444 16 I N 0.640 121.128 120.570 -0.137 0.000 2.118 16 I HA -0.222 3.948 4.170 0.000 0.000 0.241 16 I C 2.805 178.920 176.117 -0.003 0.000 1.070 16 I CA 2.385 63.670 61.300 -0.025 0.000 1.327 16 I CB -1.966 36.068 38.000 0.055 0.000 1.034 16 I HN 0.562 nan 8.210 nan 0.000 0.405 17 T N -1.696 112.862 114.554 0.005 0.000 3.085 17 T HA -0.108 4.242 4.350 0.000 0.000 0.263 17 T C 1.626 176.347 174.700 0.034 0.000 1.127 17 T CA 0.533 62.654 62.100 0.036 0.000 1.103 17 T CB -0.241 68.666 68.868 0.065 0.000 0.921 17 T HN 0.088 nan 8.240 nan 0.000 0.510 18 M N 1.404 121.002 119.600 -0.003 0.000 2.595 18 M HA 0.488 4.969 4.480 0.000 0.000 0.248 18 M C 0.899 177.225 176.300 0.045 0.000 1.119 18 M CA -0.082 55.240 55.300 0.037 0.000 1.079 18 M CB -0.246 32.373 32.600 0.033 0.000 1.472 18 M HN 0.378 nan 8.290 nan 0.000 0.501 19 A N -0.061 122.772 122.820 0.022 0.000 2.331 19 A HA 0.455 4.776 4.320 0.000 0.000 0.283 19 A C -1.686 175.917 177.584 0.032 0.000 1.142 19 A CA -1.360 50.702 52.037 0.041 0.000 0.812 19 A CB -0.204 18.821 19.000 0.041 0.000 1.074 19 A HN 0.222 nan 8.150 nan 0.000 0.497 20 P HA -0.265 nan 4.420 nan 0.000 0.221 20 P C 0.288 177.589 177.300 0.002 0.000 1.160 20 P CA 2.361 65.472 63.100 0.018 0.000 0.933 20 P CB 0.009 31.719 31.700 0.016 0.000 0.793 21 D N -2.873 117.518 120.400 -0.016 0.000 2.388 21 D HA 0.135 4.775 4.640 0.000 0.000 0.221 21 D C -0.192 176.091 176.300 -0.028 0.000 1.133 21 D CA -0.363 53.615 54.000 -0.036 0.000 0.831 21 D CB -0.601 40.150 40.800 -0.081 0.000 0.962 21 D HN 0.033 nan 8.370 nan 0.000 0.502 22 K N 0.023 120.422 120.400 -0.001 0.000 3.096 22 K HA -0.251 4.069 4.320 0.000 0.000 0.266 22 K C -0.905 175.712 176.600 0.029 0.000 1.043 22 K CA 0.879 57.178 56.287 0.019 0.000 0.758 22 K CB -1.604 30.911 32.500 0.025 0.000 1.260 22 K HN 0.716 nan 8.250 nan 0.000 0.481 23 Q N -0.763 119.052 119.800 0.025 0.000 2.403 23 Q HA 0.726 5.066 4.340 0.000 0.000 0.267 23 Q C -1.307 174.776 176.000 0.138 0.000 0.991 23 Q CA -1.218 54.625 55.803 0.067 0.000 0.906 23 Q CB 1.746 30.463 28.738 -0.034 0.000 1.422 23 Q HN 0.109 nan 8.270 nan 0.000 0.400 24 L N 1.090 122.463 121.223 0.250 0.000 2.341 24 L HA 0.716 5.056 4.340 0.000 0.000 0.254 24 L C -0.206 176.862 176.870 0.330 0.000 1.040 24 L CA -1.009 54.005 54.840 0.289 0.000 0.837 24 L CB 2.871 45.020 42.059 0.150 0.000 1.425 24 L HN 0.980 nan 8.230 nan 0.000 0.414 25 T N -2.055 112.613 114.554 0.190 0.000 2.902 25 T HA 0.270 4.620 4.350 0.000 0.000 0.280 25 T C 1.115 175.846 174.700 0.052 0.000 0.992 25 T CA -0.710 61.402 62.100 0.021 0.000 1.015 25 T CB 1.301 70.088 68.868 -0.136 0.000 1.044 25 T HN 0.589 nan 8.240 nan 0.000 0.520 26 L N 0.944 122.185 121.223 0.031 0.000 2.013 26 L HA -0.188 4.152 4.340 0.000 0.000 0.212 26 L C 2.517 179.100 176.870 -0.479 0.000 1.073 26 L CA 2.322 57.011 54.840 -0.252 0.000 0.753 26 L CB -0.748 41.169 42.059 -0.236 0.000 0.890 26 L HN 0.896 nan 8.230 nan 0.000 0.432 27 N N -0.239 118.330 118.700 -0.218 0.000 2.069 27 N HA -0.171 4.569 4.740 0.000 0.000 0.191 27 N C 1.782 177.314 175.510 0.036 0.000 1.031 27 N CA 1.810 54.838 53.050 -0.036 0.000 0.852 27 N CB -0.370 38.142 38.487 0.042 0.000 1.018 27 N HN 0.392 nan 8.380 nan 0.000 0.423 28 G N 0.387 109.204 108.800 0.028 0.000 2.440 28 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 28 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 28 G C 1.524 176.489 174.900 0.107 0.000 1.154 28 G CA 0.986 46.142 45.100 0.093 0.000 0.767 28 G HN 0.374 nan 8.290 nan 0.000 0.552 29 I N -0.486 120.088 120.570 0.006 0.000 2.179 29 I HA -0.181 3.989 4.170 0.000 0.000 0.242 29 I C 2.468 178.703 176.117 0.196 0.000 1.088 29 I CA 0.939 62.249 61.300 0.016 0.000 1.357 29 I CB -0.390 37.505 38.000 -0.175 0.000 1.051 29 I HN 0.074 nan 8.210 nan 0.000 0.409 30 Y N 1.220 121.617 120.300 0.162 0.000 2.128 30 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 30 Y C 2.962 179.048 175.900 0.310 0.000 1.154 30 Y CA 1.421 59.687 58.100 0.277 0.000 1.149 30 Y CB -1.749 36.783 38.460 0.120 0.000 0.976 30 Y HN 0.143 nan 8.280 nan 0.000 0.505 31 T N -1.190 113.590 114.554 0.376 0.000 2.684 31 T HA -0.268 4.082 4.350 0.000 0.000 0.267 31 T C 1.676 176.517 174.700 0.236 0.000 1.036 31 T CA 1.958 64.218 62.100 0.268 0.000 1.148 31 T CB -0.610 68.376 68.868 0.197 0.000 0.863 31 T HN 0.527 nan 8.240 nan 0.000 0.436 32 H N 0.770 119.941 119.070 0.170 0.000 2.290 32 H HA -0.085 4.471 4.556 0.000 0.000 0.298 32 H C 1.946 177.374 175.328 0.166 0.000 1.087 32 H CA 1.707 57.838 56.048 0.139 0.000 1.291 32 H CB -0.345 29.491 29.762 0.123 0.000 1.369 32 H HN 0.180 nan 8.280 nan 0.000 0.492 33 I N 0.058 120.839 120.570 0.353 0.000 2.142 33 I HA -0.270 3.901 4.170 0.000 0.000 0.240 33 I C 2.872 179.125 176.117 0.226 0.000 1.078 33 I CA 2.076 63.584 61.300 0.346 0.000 1.343 33 I CB -1.369 36.796 38.000 0.275 0.000 1.046 33 I HN 0.485 nan 8.210 nan 0.000 0.405 34 T N 0.092 114.773 114.554 0.211 0.000 2.833 34 T HA -0.213 4.137 4.350 0.000 0.000 0.269 34 T C 1.951 176.697 174.700 0.077 0.000 1.054 34 T CA 1.561 63.752 62.100 0.152 0.000 1.135 34 T CB -0.147 68.863 68.868 0.237 0.000 0.869 34 T HN 0.312 nan 8.240 nan 0.000 0.466 35 K N 0.321 120.737 120.400 0.025 0.000 2.103 35 K HA 0.078 4.398 4.320 0.000 0.000 0.204 35 K C 2.123 178.631 176.600 -0.153 0.000 1.052 35 K CA 1.140 57.394 56.287 -0.054 0.000 0.945 35 K CB -0.010 32.444 32.500 -0.077 0.000 0.722 35 K HN 0.359 nan 8.250 nan 0.000 0.443 36 N N -0.566 117.962 118.700 -0.287 0.000 2.254 36 N HA 0.020 4.760 4.740 0.000 0.000 0.190 36 N C -0.625 174.440 175.510 -0.741 0.000 1.107 36 N CA 0.479 53.199 53.050 -0.550 0.000 0.869 36 N CB 0.735 38.676 38.487 -0.910 0.000 0.983 36 N HN 0.132 nan 8.380 nan 0.000 0.487 37 Y N -0.635 119.697 120.300 0.054 0.000 2.513 37 Y HA 0.326 4.876 4.550 0.000 0.000 0.341 37 Y C -2.000 173.939 175.900 0.065 0.000 1.075 37 Y CA -1.460 56.700 58.100 0.100 0.000 1.190 37 Y CB 1.517 40.103 38.460 0.210 0.000 1.111 37 Y HN -0.087 nan 8.280 nan 0.000 0.644 38 P HA -0.331 nan 4.420 nan 0.000 0.219 38 P C 1.568 178.863 177.300 -0.009 0.000 1.149 38 P CA 1.671 64.798 63.100 0.044 0.000 0.835 38 P CB 0.008 31.723 31.700 0.026 0.000 0.778 39 Y N -0.396 119.829 120.300 -0.124 0.000 2.102 39 Y HA -0.228 4.323 4.550 0.000 0.000 0.280 39 Y C 0.546 176.195 175.900 -0.419 0.000 1.178 39 Y CA 1.333 59.258 58.100 -0.292 0.000 1.146 39 Y CB -1.170 37.019 38.460 -0.452 0.000 0.968 39 Y HN -0.074 nan 8.280 nan 0.000 0.504 40 Y N 3.024 123.081 120.300 -0.406 0.000 2.640 40 Y HA 0.233 4.783 4.550 0.000 0.000 0.355 40 Y C 0.314 175.956 175.900 -0.431 0.000 1.088 40 Y CA -0.391 57.150 58.100 -0.931 0.000 1.443 40 Y CB -0.309 37.190 38.460 -1.601 0.000 1.224 40 Y HN -0.038 nan 8.280 nan 0.000 0.516 41 R N 0.514 120.995 120.500 -0.031 0.000 2.441 41 R HA 0.095 4.435 4.340 0.000 0.000 0.284 41 R C 1.496 178.045 176.300 0.415 0.000 1.070 41 R CA 0.332 56.525 56.100 0.154 0.000 1.047 41 R CB 0.768 31.094 30.300 0.045 0.000 1.016 41 R HN 0.694 nan 8.270 nan 0.000 0.477 42 T N -0.970 113.761 114.554 0.294 0.000 2.946 42 T HA -0.161 4.189 4.350 0.000 0.000 0.271 42 T C 1.635 176.366 174.700 0.053 0.000 1.104 42 T CA 1.288 63.508 62.100 0.200 0.000 1.114 42 T CB 0.005 68.942 68.868 0.115 0.000 0.867 42 T HN 0.629 nan 8.240 nan 0.000 0.513 43 A N 1.230 124.095 122.820 0.074 0.000 2.072 43 A HA 0.174 4.494 4.320 0.000 0.000 0.216 43 A C 0.744 178.329 177.584 0.001 0.000 1.156 43 A CA 0.193 52.239 52.037 0.014 0.000 0.701 43 A CB -0.070 18.940 19.000 0.018 0.000 0.816 43 A HN 0.528 nan 8.150 nan 0.000 0.458 44 D N 0.758 121.208 120.400 0.085 0.000 2.316 44 D HA 0.231 4.871 4.640 0.000 0.000 0.245 44 D C 0.415 176.641 176.300 -0.122 0.000 1.171 44 D CA -0.056 53.990 54.000 0.077 0.000 0.856 44 D CB 1.149 42.099 40.800 0.249 0.000 1.090 44 D HN 0.329 nan 8.370 nan 0.000 0.476 45 K N 1.227 121.522 120.400 -0.176 0.000 2.444 45 K HA 0.062 4.382 4.320 0.000 0.000 0.193 45 K C 1.792 178.208 176.600 -0.307 0.000 1.024 45 K CA -0.104 55.986 56.287 -0.329 0.000 1.077 45 K CB 0.379 32.745 32.500 -0.222 0.000 0.833 45 K HN 0.343 nan 8.250 nan 0.000 0.517 46 G N 2.791 111.507 108.800 -0.140 0.000 2.511 46 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 46 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 46 G C 1.328 176.198 174.900 -0.050 0.000 1.218 46 G CA 0.892 45.972 45.100 -0.033 0.000 0.788 46 G HN 0.574 nan 8.290 nan 0.000 0.560 47 W N 1.000 122.306 121.300 0.011 0.000 2.392 47 W HA -0.009 4.651 4.660 0.000 0.000 0.279 47 W C 1.904 178.316 176.519 -0.178 0.000 1.225 47 W CA 0.996 58.313 57.345 -0.045 0.000 1.233 47 W CB -0.835 28.792 29.460 0.278 0.000 1.122 47 W HN 0.342 nan 8.180 nan 0.000 0.561 48 Q N 1.110 120.369 119.800 -0.901 0.000 2.079 48 Q HA -0.194 4.146 4.340 0.000 0.000 0.200 48 Q C 2.152 177.979 176.000 -0.288 0.000 0.974 48 Q CA 1.864 57.207 55.803 -0.767 0.000 0.840 48 Q CB -0.518 27.482 28.738 -1.230 0.000 0.898 48 Q HN 0.493 nan 8.270 nan 0.000 0.430 49 N N -0.190 118.344 118.700 -0.277 0.000 2.120 49 N HA -0.162 4.578 4.740 0.000 0.000 0.188 49 N C 1.659 177.071 175.510 -0.163 0.000 1.024 49 N CA 1.267 54.220 53.050 -0.163 0.000 0.852 49 N CB 0.143 38.546 38.487 -0.141 0.000 1.003 49 N HN 0.019 nan 8.380 nan 0.000 0.424 50 S N 0.533 116.073 115.700 -0.265 0.000 2.370 50 S HA -0.111 4.359 4.470 0.000 0.000 0.226 50 S C 1.863 176.267 174.600 -0.327 0.000 1.033 50 S CA 0.758 58.718 58.200 -0.400 0.000 1.011 50 S CB -0.211 62.457 63.200 -0.887 0.000 0.852 50 S HN 0.328 nan 8.310 nan 0.000 0.457 51 I N 1.981 122.384 120.570 -0.279 0.000 2.127 51 I HA -0.159 4.011 4.170 0.000 0.000 0.241 51 I C 2.452 178.427 176.117 -0.235 0.000 1.075 51 I CA 1.476 62.668 61.300 -0.181 0.000 1.334 51 I CB -1.298 36.680 38.000 -0.036 0.000 1.040 51 I HN 0.301 nan 8.210 nan 0.000 0.405 52 R N -0.511 119.881 120.500 -0.180 0.000 2.083 52 R HA -0.230 4.110 4.340 0.000 0.000 0.237 52 R C 2.385 178.581 176.300 -0.173 0.000 1.137 52 R CA 1.486 57.468 56.100 -0.197 0.000 0.951 52 R CB -0.868 29.379 30.300 -0.088 0.000 0.851 52 R HN 0.525 nan 8.270 nan 0.000 0.434 53 H N 1.182 120.149 119.070 -0.172 0.000 2.319 53 H HA -0.102 4.454 4.556 0.000 0.000 0.299 53 H C 1.577 176.829 175.328 -0.126 0.000 1.092 53 H CA 1.619 57.592 56.048 -0.125 0.000 1.302 53 H CB 0.030 29.728 29.762 -0.106 0.000 1.373 53 H HN 0.246 nan 8.280 nan 0.000 0.497 54 N N 0.479 119.117 118.700 -0.102 0.000 2.244 54 N HA -0.102 4.638 4.740 0.000 0.000 0.183 54 N C 2.356 177.753 175.510 -0.189 0.000 1.016 54 N CA 0.719 53.712 53.050 -0.095 0.000 0.866 54 N CB 0.044 38.549 38.487 0.029 0.000 0.980 54 N HN 0.364 nan 8.380 nan 0.000 0.430 55 L N 0.630 121.597 121.223 -0.427 0.000 2.046 55 L HA -0.135 4.205 4.340 0.000 0.000 0.208 55 L C 2.378 179.027 176.870 -0.369 0.000 1.077 55 L CA 0.966 55.388 54.840 -0.698 0.000 0.747 55 L CB -0.305 40.909 42.059 -1.407 0.000 0.896 55 L HN 0.076 nan 8.230 nan 0.000 0.432 56 S N -0.330 115.205 115.700 -0.275 0.000 2.345 56 S HA -0.106 4.364 4.470 0.000 0.000 0.219 56 S C 1.785 176.301 174.600 -0.141 0.000 1.031 56 S CA 0.725 58.855 58.200 -0.117 0.000 0.984 56 S CB -0.254 62.890 63.200 -0.095 0.000 0.874 56 S HN 0.111 nan 8.310 nan 0.000 0.451 57 L N 2.666 123.734 121.223 -0.259 0.000 1.943 57 L HA -0.008 4.332 4.340 0.000 0.000 0.215 57 L C 0.381 177.141 176.870 -0.182 0.000 1.074 57 L CA 1.497 56.194 54.840 -0.238 0.000 0.759 57 L CB -0.966 40.875 42.059 -0.364 0.000 0.888 57 L HN 0.220 nan 8.230 nan 0.000 0.433 58 N N 1.177 119.728 118.700 -0.248 0.000 2.411 58 N HA -0.089 4.651 4.740 0.000 0.000 0.282 58 N C 1.039 176.235 175.510 -0.524 0.000 1.322 58 N CA 0.088 52.823 53.050 -0.525 0.000 0.943 58 N CB 0.452 38.344 38.487 -0.992 0.000 1.266 58 N HN 0.206 nan 8.380 nan 0.000 0.486 59 R N 1.885 122.222 120.500 -0.271 0.000 2.226 59 R HA -0.214 4.126 4.340 0.000 0.000 0.246 59 R C 1.090 177.362 176.300 -0.046 0.000 1.161 59 R CA 1.421 57.475 56.100 -0.078 0.000 0.997 59 R CB -0.916 29.404 30.300 0.035 0.000 0.870 59 R HN 0.706 nan 8.270 nan 0.000 0.465 60 Y N -2.176 118.013 120.300 -0.184 0.000 2.471 60 Y HA 0.385 4.935 4.550 0.000 0.000 0.286 60 Y C -0.151 175.607 175.900 -0.235 0.000 1.188 60 Y CA -1.461 56.498 58.100 -0.236 0.000 1.286 60 Y CB -0.523 37.735 38.460 -0.337 0.000 1.072 60 Y HN -0.149 nan 8.280 nan 0.000 0.517 61 F N 3.354 123.276 119.950 -0.046 0.000 2.375 61 F HA 0.437 4.964 4.527 0.000 0.000 0.361 61 F C 0.072 176.009 175.800 0.228 0.000 1.117 61 F CA -1.697 56.334 58.000 0.050 0.000 1.037 61 F CB 1.095 40.006 39.000 -0.148 0.000 1.192 61 F HN -0.093 nan 8.300 nan 0.000 0.452 62 I N 0.857 121.696 120.570 0.449 0.000 2.437 62 I HA 0.523 4.693 4.170 0.000 0.000 0.298 62 I C -0.662 175.578 176.117 0.205 0.000 0.984 62 I CA -0.875 60.606 61.300 0.302 0.000 1.214 62 I CB 1.689 39.784 38.000 0.158 0.000 1.365 62 I HN 0.443 nan 8.210 nan 0.000 0.469 63 K N 4.677 125.031 120.400 -0.077 0.000 2.205 63 K HA 0.581 4.901 4.320 0.000 0.000 0.279 63 K C -1.327 175.116 176.600 -0.262 0.000 1.027 63 K CA -0.551 55.414 56.287 -0.536 0.000 0.932 63 K CB 1.406 33.467 32.500 -0.731 0.000 1.032 63 K HN 0.644 nan 8.250 nan 0.000 0.466 64 V N 7.431 127.199 119.914 -0.242 0.000 2.409 64 V HA 0.299 4.419 4.120 0.000 0.000 0.290 64 V C -2.134 173.945 176.094 -0.026 0.000 1.017 64 V CA -2.002 60.258 62.300 -0.066 0.000 0.841 64 V CB 1.179 33.020 31.823 0.031 0.000 1.003 64 V HN 0.895 nan 8.190 nan 0.000 0.426 65 P HA 0.041 nan 4.420 nan 0.000 0.264 65 P C -0.268 177.071 177.300 0.065 0.000 1.179 65 P CA 0.025 63.104 63.100 -0.035 0.000 0.763 65 P CB 0.847 32.525 31.700 -0.036 0.000 0.806 66 R N 1.283 121.795 120.500 0.020 0.000 2.490 66 R HA 0.215 4.555 4.340 0.000 0.000 0.280 66 R C 0.959 177.309 176.300 0.083 0.000 1.077 66 R CA -0.248 55.913 56.100 0.102 0.000 1.065 66 R CB 0.294 30.564 30.300 -0.050 0.000 1.003 66 R HN 0.488 nan 8.270 nan 0.000 0.470 67 S N 1.049 116.821 115.700 0.121 0.000 2.560 67 S HA -0.090 4.380 4.470 0.000 0.000 0.284 67 S C 1.263 175.884 174.600 0.035 0.000 1.327 67 S CA -0.313 57.923 58.200 0.059 0.000 1.055 67 S CB 1.034 64.266 63.200 0.052 0.000 0.868 67 S HN 0.626 nan 8.310 nan 0.000 0.506 68 Q N 2.205 122.015 119.800 0.017 0.000 2.297 68 Q HA -0.150 4.190 4.340 0.000 0.000 0.208 68 Q C 1.201 177.206 176.000 0.009 0.000 0.981 68 Q CA 1.735 57.543 55.803 0.007 0.000 0.876 68 Q CB -0.088 28.651 28.738 0.002 0.000 0.921 68 Q HN 0.826 nan 8.270 nan 0.000 0.446 69 E N -0.021 120.188 120.200 0.015 0.000 2.481 69 E HA -0.022 4.328 4.350 0.000 0.000 0.195 69 E C -0.404 176.209 176.600 0.021 0.000 1.047 69 E CA 0.332 56.742 56.400 0.015 0.000 0.867 69 E CB 0.427 30.136 29.700 0.015 0.000 0.858 69 E HN 0.206 nan 8.360 nan 0.000 0.513 70 E N 0.575 120.793 120.200 0.029 0.000 3.117 70 E HA 0.083 4.433 4.350 0.000 0.000 0.262 70 E C -2.327 174.282 176.600 0.015 0.000 1.202 70 E CA -1.152 55.268 56.400 0.033 0.000 0.853 70 E CB 1.196 30.938 29.700 0.070 0.000 1.426 70 E HN 0.090 nan 8.360 nan 0.000 0.387 71 P HA 0.003 nan 4.420 nan 0.000 0.269 71 P C 0.670 177.944 177.300 -0.044 0.000 1.461 71 P CA 0.134 63.220 63.100 -0.024 0.000 0.809 71 P CB -0.023 31.666 31.700 -0.017 0.000 1.503 72 G N 0.733 109.495 108.800 -0.064 0.000 2.631 72 G HA2 0.084 4.044 3.960 0.000 0.000 0.271 72 G HA3 0.084 4.044 3.960 0.000 0.000 0.271 72 G C -0.403 174.434 174.900 -0.104 0.000 1.302 72 G CA -0.462 44.590 45.100 -0.080 0.000 1.002 72 G HN 0.152 nan 8.290 nan 0.000 0.519 73 K N -0.479 119.861 120.400 -0.099 0.000 2.218 73 K HA 0.504 4.824 4.320 0.000 0.000 0.276 73 K C 0.659 177.172 176.600 -0.145 0.000 1.022 73 K CA 0.824 57.053 56.287 -0.096 0.000 0.946 73 K CB 0.495 32.958 32.500 -0.061 0.000 1.000 73 K HN 1.227 nan 8.250 nan 0.000 0.468 74 G N 1.743 110.459 108.800 -0.140 0.000 2.880 74 G HA2 -0.220 3.740 3.960 0.000 0.000 0.686 74 G HA3 -0.220 3.740 3.960 0.000 0.000 0.686 74 G C -0.408 174.302 174.900 -0.317 0.000 1.505 74 G CA -0.320 44.670 45.100 -0.183 0.000 1.057 74 G HN 0.582 nan 8.290 nan 0.000 0.599 75 S N 0.170 115.639 115.700 -0.384 0.000 2.646 75 S HA 0.778 5.248 4.470 0.000 0.000 0.273 75 S C 0.120 174.343 174.600 -0.628 0.000 1.168 75 S CA -0.226 57.679 58.200 -0.492 0.000 1.013 75 S CB 0.502 63.428 63.200 -0.457 0.000 1.098 75 S HN 0.508 nan 8.310 nan 0.000 0.544 76 F N -0.062 119.678 119.950 -0.350 0.000 2.397 76 F HA 0.467 4.994 4.527 0.000 0.000 0.331 76 F C -0.426 175.152 175.800 -0.370 0.000 1.090 76 F CA -0.580 57.273 58.000 -0.245 0.000 1.065 76 F CB 0.840 39.769 39.000 -0.119 0.000 1.184 76 F HN 0.443 nan 8.300 nan 0.000 0.499 77 W N 2.867 124.254 121.300 0.145 0.000 2.632 77 W HA 0.707 5.367 4.660 0.000 0.000 0.328 77 W C -0.565 176.000 176.519 0.076 0.000 1.044 77 W CA -0.793 56.584 57.345 0.053 0.000 1.225 77 W CB 1.692 31.108 29.460 -0.074 0.000 1.396 77 W HN 0.396 nan 8.180 nan 0.000 0.499 78 R N 1.591 122.301 120.500 0.351 0.000 2.774 78 R HA 0.755 5.095 4.340 0.000 0.000 0.272 78 R C -1.205 175.282 176.300 0.312 0.000 1.000 78 R CA -1.083 55.170 56.100 0.254 0.000 0.906 78 R CB 1.382 31.770 30.300 0.146 0.000 1.227 78 R HN 0.465 nan 8.270 nan 0.000 0.468 79 I N 1.279 122.007 120.570 0.263 0.000 2.575 79 I HA 0.055 4.225 4.170 0.000 0.000 0.285 79 I C 0.070 176.285 176.117 0.163 0.000 1.085 79 I CA -0.289 61.165 61.300 0.256 0.000 1.403 79 I CB 0.728 38.844 38.000 0.193 0.000 1.409 79 I HN 0.656 nan 8.210 nan 0.000 0.557 80 D N 8.068 128.552 120.400 0.141 0.000 2.382 80 D HA 0.077 4.717 4.640 0.000 0.000 0.259 80 D C -1.691 174.645 176.300 0.060 0.000 1.224 80 D CA -1.590 52.468 54.000 0.096 0.000 0.894 80 D CB 1.106 41.961 40.800 0.091 0.000 1.127 80 D HN 0.193 nan 8.370 nan 0.000 0.487 81 P HA -0.244 nan 4.420 nan 0.000 0.218 81 P C 1.042 178.350 177.300 0.015 0.000 1.152 81 P CA 1.994 65.112 63.100 0.030 0.000 0.857 81 P CB 0.080 31.796 31.700 0.025 0.000 0.787 82 A N -0.255 122.573 122.820 0.013 0.000 1.917 82 A HA -0.206 4.114 4.320 0.000 0.000 0.219 82 A C 2.044 179.617 177.584 -0.020 0.000 1.182 82 A CA 2.571 54.608 52.037 -0.001 0.000 0.633 82 A CB -1.293 17.709 19.000 0.003 0.000 0.819 82 A HN 0.378 nan 8.150 nan 0.000 0.448 83 S N -1.424 114.258 115.700 -0.031 0.000 2.593 83 S HA 0.211 4.681 4.470 0.000 0.000 0.236 83 S C 1.143 175.700 174.600 -0.073 0.000 0.991 83 S CA 0.468 58.620 58.200 -0.079 0.000 0.963 83 S CB 0.336 63.443 63.200 -0.155 0.000 0.865 83 S HN 0.671 nan 8.310 nan 0.000 0.488 84 E N 2.945 123.132 120.200 -0.022 0.000 2.058 84 E HA -0.231 4.119 4.350 0.000 0.000 0.194 84 E C 1.867 178.462 176.600 -0.008 0.000 0.997 84 E CA 1.985 58.386 56.400 0.001 0.000 0.801 84 E CB -0.334 29.382 29.700 0.026 0.000 0.746 84 E HN 0.696 nan 8.360 nan 0.000 0.450 85 S N 0.704 116.397 115.700 -0.012 0.000 2.382 85 S HA -0.214 4.256 4.470 0.000 0.000 0.228 85 S C 1.974 176.560 174.600 -0.022 0.000 1.027 85 S CA 1.344 59.539 58.200 -0.008 0.000 0.991 85 S CB -0.336 62.859 63.200 -0.007 0.000 0.823 85 S HN 0.249 nan 8.310 nan 0.000 0.469 86 K N 0.890 121.259 120.400 -0.052 0.000 1.985 86 K HA -0.056 4.264 4.320 0.000 0.000 0.210 86 K C 2.051 178.601 176.600 -0.084 0.000 1.047 86 K CA 1.276 57.517 56.287 -0.077 0.000 0.932 86 K CB -0.315 32.111 32.500 -0.123 0.000 0.716 86 K HN 0.248 nan 8.250 nan 0.000 0.439 87 L N 1.331 122.485 121.223 -0.116 0.000 2.012 87 L HA -0.196 4.144 4.340 0.000 0.000 0.210 87 L C 2.506 179.359 176.870 -0.028 0.000 1.073 87 L CA 1.411 56.190 54.840 -0.102 0.000 0.748 87 L CB -1.186 40.809 42.059 -0.106 0.000 0.891 87 L HN 0.245 nan 8.230 nan 0.000 0.431 88 I N -0.070 120.502 120.570 0.002 0.000 2.286 88 I HA -0.245 3.925 4.170 0.000 0.000 0.248 88 I C 2.616 178.770 176.117 0.061 0.000 1.115 88 I CA 0.969 62.295 61.300 0.042 0.000 1.392 88 I CB -0.796 37.237 38.000 0.056 0.000 1.065 88 I HN 0.381 nan 8.210 nan 0.000 0.418 89 E N 0.966 121.187 120.200 0.035 0.000 2.085 89 E HA -0.278 4.072 4.350 0.000 0.000 0.194 89 E C 1.886 178.523 176.600 0.061 0.000 0.994 89 E CA 1.537 57.965 56.400 0.045 0.000 0.801 89 E CB -0.030 29.681 29.700 0.018 0.000 0.743 89 E HN 0.738 nan 8.360 nan 0.000 0.453 90 Q N -1.224 118.597 119.800 0.034 0.000 2.247 90 Q HA 0.292 4.632 4.340 0.000 0.000 0.211 90 Q C 1.704 177.718 176.000 0.024 0.000 0.861 90 Q CA 0.400 56.228 55.803 0.042 0.000 0.949 90 Q CB 0.618 29.364 28.738 0.014 0.000 1.115 90 Q HN 0.200 nan 8.270 nan 0.000 0.507 91 A N 1.172 123.981 122.820 -0.019 0.000 1.948 91 A HA -0.119 4.202 4.320 0.000 0.000 0.220 91 A C 1.147 178.496 177.584 -0.392 0.000 1.177 91 A CA 1.084 53.003 52.037 -0.196 0.000 0.636 91 A CB -0.594 18.263 19.000 -0.238 0.000 0.815 91 A HN 0.450 nan 8.150 nan 0.000 0.449 92 F N -0.404 119.531 119.950 -0.025 0.000 2.639 92 F HA 0.225 4.752 4.527 0.000 0.000 0.300 92 F C 0.816 176.748 175.800 0.221 0.000 1.109 92 F CA -0.270 57.740 58.000 0.017 0.000 1.335 92 F CB 0.378 39.397 39.000 0.030 0.000 1.014 92 F HN -0.037 nan 8.300 nan 0.000 0.537 93 R N 1.932 122.604 120.500 0.287 0.000 2.272 93 R HA 0.158 4.498 4.340 0.000 0.000 0.334 93 R C 0.048 176.498 176.300 0.250 0.000 1.117 93 R CA -0.232 56.005 56.100 0.229 0.000 0.966 93 R CB 0.367 30.744 30.300 0.127 0.000 1.049 93 R HN 0.150 nan 8.270 nan 0.000 0.477 94 K N 3.942 124.467 120.400 0.207 0.000 2.448 94 K HA -0.026 4.294 4.320 0.000 0.000 0.278 94 K C 0.568 177.139 176.600 -0.048 0.000 1.009 94 K CA 0.322 56.586 56.287 -0.039 0.000 0.995 94 K CB 0.563 32.990 32.500 -0.123 0.000 0.917 94 K HN 0.525 nan 8.250 nan 0.000 0.481 95 R N 2.035 122.470 120.500 -0.108 0.000 2.573 95 R HA 0.307 4.647 4.340 0.000 0.000 0.272 95 R C -0.241 176.007 176.300 -0.087 0.000 1.009 95 R CA -0.973 55.086 56.100 -0.067 0.000 1.059 95 R CB 0.936 31.203 30.300 -0.054 0.000 1.112 95 R HN 0.480 nan 8.270 nan 0.000 0.517 96 R N 2.153 122.619 120.500 -0.056 0.000 2.537 96 R HA 0.103 4.443 4.340 0.000 0.000 0.280 96 R C -1.701 174.559 176.300 -0.067 0.000 1.058 96 R CA -1.188 54.879 56.100 -0.055 0.000 1.057 96 R CB 0.366 30.645 30.300 -0.035 0.000 0.973 96 R HN 0.563 nan 8.270 nan 0.000 0.438 97 P HA -0.119 nan 4.420 nan 0.000 0.257 97 P C -0.646 176.617 177.300 -0.062 0.000 1.162 97 P CA 0.550 63.602 63.100 -0.080 0.000 0.762 97 P CB 0.392 32.049 31.700 -0.072 0.000 0.753 98 R N 0.000 120.459 120.500 -0.069 0.000 2.786 98 R HA 0.000 4.340 4.340 0.000 0.000 0.208 98 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 98 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 98 R HN 0.000 nan 8.270 nan 0.000 0.535