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 2vqg_1_H DATA FIRST_RESID 13 DATA SEQUENCE LSPQYNWVAc GILEGGLKAA GVLEEGQYNR ELAEAIAAKG EGFWTTQFPQ DATA SEQUENCE IGDWNEDQAA ALADRAQTcG LVKADTY 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 13 L HA 0.000 nan 4.340 nan 0.000 0.000 13 L C 0.000 176.907 176.870 0.061 0.000 0.000 13 L CA 0.000 54.875 54.840 0.058 0.000 0.000 13 L CB 0.000 42.093 42.059 0.056 0.000 0.000 14 S N 1.187 116.943 115.700 0.094 0.000 2.523 14 S HA 0.410 4.880 4.470 -0.000 0.000 0.275 14 S C -1.933 172.687 174.600 0.034 0.000 1.281 14 S CA -1.273 56.967 58.200 0.066 0.000 1.050 14 S CB 1.156 64.409 63.200 0.087 0.000 0.937 14 S HN 0.435 nan 8.310 nan 0.000 0.492 15 P HA -0.128 nan 4.420 nan 0.000 0.221 15 P C 1.074 178.301 177.300 -0.122 0.000 1.145 15 P CA 1.106 64.170 63.100 -0.061 0.000 0.795 15 P CB -0.025 31.631 31.700 -0.073 0.000 0.775 16 Q N -2.121 117.566 119.800 -0.188 0.000 2.364 16 Q HA -0.121 4.219 4.340 -0.000 0.000 0.207 16 Q C 0.442 176.075 176.000 -0.612 0.000 0.970 16 Q CA 0.993 56.553 55.803 -0.404 0.000 0.888 16 Q CB -0.245 28.189 28.738 -0.506 0.000 0.951 16 Q HN 0.444 nan 8.270 nan 0.000 0.469 17 Y N 0.279 120.570 120.300 -0.015 0.000 2.716 17 Y HA 0.133 4.682 4.550 -0.000 0.000 0.260 17 Y C 0.093 176.001 175.900 0.015 0.000 1.141 17 Y CA -1.268 56.832 58.100 0.001 0.000 1.168 17 Y CB -0.137 38.328 38.460 0.009 0.000 1.189 17 Y HN 0.165 nan 8.280 nan 0.000 0.549 18 N N -0.964 117.773 118.700 0.061 0.000 2.379 18 N HA -0.039 4.701 4.740 -0.000 0.000 0.260 18 N C 1.166 176.716 175.510 0.066 0.000 1.254 18 N CA -0.630 52.457 53.050 0.060 0.000 0.958 18 N CB 0.066 38.529 38.487 -0.040 0.000 1.208 18 N HN 0.317 nan 8.380 nan 0.000 0.532 19 W N -0.650 120.667 121.300 0.029 0.000 2.425 19 W HA -0.035 4.625 4.660 0.000 0.000 0.277 19 W C 0.438 176.965 176.519 0.013 0.000 1.231 19 W CA 0.273 57.632 57.345 0.023 0.000 1.248 19 W CB -1.213 28.257 29.460 0.017 0.000 1.117 19 W HN 0.195 nan 8.180 nan 0.000 0.568 20 V N 2.567 122.043 119.914 -0.730 0.000 2.255 20 V HA -0.237 3.883 4.120 -0.000 0.000 0.243 20 V C 3.094 179.020 176.094 -0.280 0.000 1.038 20 V CA 2.846 64.719 62.300 -0.711 0.000 1.008 20 V CB -1.537 29.754 31.823 -0.887 0.000 0.645 20 V HN 0.219 nan 8.190 nan 0.000 0.449 21 A N -0.811 121.873 122.820 -0.227 0.000 1.883 21 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 21 A C 2.342 179.887 177.584 -0.065 0.000 1.186 21 A CA 2.429 54.379 52.037 -0.144 0.000 0.624 21 A CB -1.231 17.666 19.000 -0.172 0.000 0.822 21 A HN 0.604 nan 8.150 nan 0.000 0.444 22 c N -1.118 117.480 118.600 -0.005 0.000 2.440 22 c HA 0.042 4.612 4.570 -0.000 0.000 0.278 22 c C 2.977 177.110 174.090 0.072 0.000 1.295 22 c CA 0.481 56.850 56.329 0.067 0.000 1.738 22 c CB -1.625 40.964 42.510 0.132 0.000 1.987 22 c HN 0.720 nan 8.230 nan 0.000 0.492 23 G N 0.514 109.367 108.800 0.089 0.000 2.418 23 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 23 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 23 G C 1.470 176.401 174.900 0.052 0.000 1.158 23 G CA 0.701 45.866 45.100 0.109 0.000 0.771 23 G HN 0.531 nan 8.290 nan 0.000 0.545 24 I N 0.004 120.578 120.570 0.007 0.000 2.179 24 I HA -0.117 4.053 4.170 -0.000 0.000 0.242 24 I C 2.569 178.688 176.117 0.004 0.000 1.088 24 I CA 0.553 61.849 61.300 -0.007 0.000 1.357 24 I CB -0.221 37.755 38.000 -0.041 0.000 1.051 24 I HN 0.167 nan 8.210 nan 0.000 0.409 25 L N 1.059 122.284 121.223 0.004 0.000 2.012 25 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 25 L C 2.472 179.359 176.870 0.027 0.000 1.073 25 L CA 2.001 56.850 54.840 0.014 0.000 0.748 25 L CB -0.712 41.360 42.059 0.021 0.000 0.891 25 L HN 0.274 nan 8.230 nan 0.000 0.431 26 E N -0.972 119.251 120.200 0.037 0.000 2.058 26 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 26 E C 2.088 178.708 176.600 0.033 0.000 0.997 26 E CA 1.245 57.669 56.400 0.039 0.000 0.801 26 E CB -0.547 29.182 29.700 0.048 0.000 0.746 26 E HN 0.607 nan 8.360 nan 0.000 0.450 27 G N 0.151 108.971 108.800 0.034 0.000 2.421 27 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 27 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 27 G C 1.559 176.473 174.900 0.024 0.000 1.171 27 G CA 0.809 45.926 45.100 0.029 0.000 0.775 27 G HN 0.445 nan 8.290 nan 0.000 0.543 28 G N 0.733 109.546 108.800 0.021 0.000 2.418 28 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 28 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 28 G C 1.806 176.720 174.900 0.022 0.000 1.158 28 G CA 0.702 45.813 45.100 0.019 0.000 0.771 28 G HN 0.421 nan 8.290 nan 0.000 0.545 29 L N -0.285 120.952 121.223 0.024 0.000 2.093 29 L HA 0.011 4.350 4.340 -0.000 0.000 0.208 29 L C 2.945 179.830 176.870 0.025 0.000 1.085 29 L CA 0.993 55.849 54.840 0.026 0.000 0.755 29 L CB -0.232 41.843 42.059 0.026 0.000 0.904 29 L HN 0.177 nan 8.230 nan 0.000 0.435 30 K N 0.133 120.547 120.400 0.024 0.000 2.025 30 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 30 K C 2.248 178.861 176.600 0.022 0.000 1.049 30 K CA 1.289 57.590 56.287 0.022 0.000 0.933 30 K CB -0.233 32.280 32.500 0.021 0.000 0.714 30 K HN 0.241 nan 8.250 nan 0.000 0.438 31 A N 1.383 124.216 122.820 0.022 0.000 1.972 31 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 31 A C 2.226 179.823 177.584 0.023 0.000 1.169 31 A CA 1.799 53.849 52.037 0.021 0.000 0.635 31 A CB -0.534 18.478 19.000 0.020 0.000 0.810 31 A HN 0.338 nan 8.150 nan 0.000 0.446 32 A N -1.692 121.143 122.820 0.025 0.000 2.206 32 A HA 0.387 4.707 4.320 -0.000 0.000 0.211 32 A C 1.828 179.429 177.584 0.029 0.000 1.158 32 A CA 1.231 53.285 52.037 0.028 0.000 0.761 32 A CB -1.006 18.013 19.000 0.032 0.000 0.801 32 A HN 1.906 nan 8.150 nan 0.000 0.473 33 G N -1.264 107.552 108.800 0.026 0.000 2.160 33 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.251 33 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.251 33 G C 0.933 175.849 174.900 0.026 0.000 1.008 33 G CA 1.032 46.147 45.100 0.025 0.000 0.724 33 G HN 1.541 nan 8.290 nan 0.000 0.514 34 V N -3.417 116.514 119.914 0.028 0.000 3.085 34 V HA 0.640 4.760 4.120 -0.000 0.000 0.245 34 V C 1.205 177.315 176.094 0.027 0.000 1.114 34 V CA 0.882 63.199 62.300 0.029 0.000 1.108 34 V CB 0.189 32.031 31.823 0.032 0.000 0.798 34 V HN 0.655 nan 8.190 nan 0.000 0.471 35 L N 2.245 123.482 121.223 0.024 0.000 2.305 35 L HA 0.618 4.958 4.340 -0.000 0.000 0.281 35 L C -0.278 176.602 176.870 0.017 0.000 1.085 35 L CA 0.302 55.154 54.840 0.021 0.000 0.813 35 L CB 0.622 42.693 42.059 0.021 0.000 1.157 35 L HN 0.306 nan 8.230 nan 0.000 0.436 36 E N 2.506 122.714 120.200 0.014 0.000 2.299 36 E HA 0.259 4.609 4.350 -0.000 0.000 0.265 36 E C -1.135 175.464 176.600 -0.000 0.000 0.911 36 E CA -0.982 55.424 56.400 0.010 0.000 0.789 36 E CB 1.640 31.348 29.700 0.015 0.000 1.246 36 E HN 0.461 nan 8.360 nan 0.000 0.427 37 E N -0.212 119.986 120.200 -0.003 0.000 2.415 37 E HA 0.260 4.610 4.350 -0.000 0.000 0.263 37 E C 0.665 177.250 176.600 -0.025 0.000 0.995 37 E CA 1.277 57.669 56.400 -0.014 0.000 0.915 37 E CB 0.144 29.838 29.700 -0.009 0.000 0.951 37 E HN 0.701 nan 8.360 nan 0.000 0.449 38 G N 3.491 112.260 108.800 -0.052 0.000 2.147 38 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.244 38 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.244 38 G C 0.128 174.956 174.900 -0.119 0.000 1.005 38 G CA 0.348 45.395 45.100 -0.088 0.000 0.713 38 G HN 0.545 nan 8.290 nan 0.000 0.515 39 Q N -0.939 118.806 119.800 -0.091 0.000 2.299 39 Q HA 0.549 4.889 4.340 -0.000 0.000 0.246 39 Q C -0.106 175.808 176.000 -0.144 0.000 0.935 39 Q CA -0.471 55.304 55.803 -0.045 0.000 0.887 39 Q CB 0.648 29.388 28.738 0.003 0.000 1.223 39 Q HN 0.422 nan 8.270 nan 0.000 0.439 40 Y N 1.071 121.374 120.300 0.005 0.000 2.354 40 Y HA -0.018 4.532 4.550 -0.000 0.000 0.322 40 Y C 1.435 177.339 175.900 0.007 0.000 1.253 40 Y CA -0.298 57.806 58.100 0.006 0.000 1.272 40 Y CB 0.561 39.024 38.460 0.004 0.000 1.255 40 Y HN 0.735 nan 8.280 nan 0.000 0.500 41 N N 1.570 120.376 118.700 0.176 0.000 2.021 41 N HA -0.283 4.457 4.740 -0.000 0.000 0.198 41 N C 1.965 177.528 175.510 0.089 0.000 1.041 41 N CA 2.057 55.167 53.050 0.100 0.000 0.862 41 N CB -0.170 38.368 38.487 0.086 0.000 1.048 41 N HN 0.768 nan 8.380 nan 0.000 0.427 42 R N 0.705 121.264 120.500 0.098 0.000 2.103 42 R HA -0.116 4.224 4.340 -0.000 0.000 0.242 42 R C 2.047 178.382 176.300 0.059 0.000 1.142 42 R CA 1.751 57.886 56.100 0.058 0.000 0.960 42 R CB -0.101 30.218 30.300 0.031 0.000 0.858 42 R HN 0.441 nan 8.270 nan 0.000 0.439 43 E N 0.174 120.427 120.200 0.088 0.000 2.077 43 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 43 E C 1.966 178.601 176.600 0.057 0.000 0.989 43 E CA 1.195 57.641 56.400 0.075 0.000 0.800 43 E CB -0.138 29.626 29.700 0.107 0.000 0.746 43 E HN 0.208 nan 8.360 nan 0.000 0.452 44 L N 1.038 122.296 121.223 0.058 0.000 2.046 44 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 44 L C 2.214 179.104 176.870 0.035 0.000 1.077 44 L CA 2.003 56.868 54.840 0.041 0.000 0.747 44 L CB -0.676 41.405 42.059 0.037 0.000 0.896 44 L HN 0.028 nan 8.230 nan 0.000 0.432 45 A N -0.768 122.072 122.820 0.033 0.000 1.908 45 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 45 A C 2.177 179.775 177.584 0.024 0.000 1.181 45 A CA 1.935 53.985 52.037 0.022 0.000 0.627 45 A CB -0.638 18.373 19.000 0.017 0.000 0.818 45 A HN 0.632 nan 8.150 nan 0.000 0.445 46 E N -0.418 119.799 120.200 0.029 0.000 2.107 46 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 46 E C 2.315 178.935 176.600 0.033 0.000 0.982 46 E CA 0.748 57.165 56.400 0.029 0.000 0.809 46 E CB -0.256 29.460 29.700 0.027 0.000 0.756 46 E HN 0.625 nan 8.360 nan 0.000 0.459 47 A N 1.291 124.132 122.820 0.034 0.000 1.902 47 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 47 A C 2.164 179.771 177.584 0.038 0.000 1.181 47 A CA 1.052 53.110 52.037 0.035 0.000 0.623 47 A CB -0.541 18.479 19.000 0.034 0.000 0.818 47 A HN 0.119 nan 8.150 nan 0.000 0.443 48 I N -0.274 120.318 120.570 0.036 0.000 2.179 48 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 48 I C 2.990 179.138 176.117 0.051 0.000 1.088 48 I CA 1.097 62.421 61.300 0.041 0.000 1.357 48 I CB -0.346 37.672 38.000 0.030 0.000 1.051 48 I HN 0.350 nan 8.210 nan 0.000 0.409 49 A N 0.729 123.576 122.820 0.045 0.000 1.902 49 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 49 A C 2.547 180.170 177.584 0.065 0.000 1.181 49 A CA 1.900 53.972 52.037 0.057 0.000 0.623 49 A CB -0.911 18.116 19.000 0.045 0.000 0.818 49 A HN 0.441 nan 8.150 nan 0.000 0.443 50 A N -0.170 122.682 122.820 0.053 0.000 1.908 50 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 50 A C 2.080 179.699 177.584 0.059 0.000 1.181 50 A CA 1.858 53.926 52.037 0.051 0.000 0.627 50 A CB -0.420 18.604 19.000 0.041 0.000 0.818 50 A HN 0.531 nan 8.150 nan 0.000 0.445 51 K N -0.944 119.492 120.400 0.060 0.000 2.432 51 K HA 0.000 4.320 4.320 -0.000 0.000 0.196 51 K C 1.734 178.385 176.600 0.085 0.000 1.038 51 K CA 0.634 56.960 56.287 0.065 0.000 0.986 51 K CB -0.110 32.424 32.500 0.057 0.000 0.782 51 K HN 0.476 nan 8.250 nan 0.000 0.485 52 G N 1.121 109.981 108.800 0.101 0.000 2.777 52 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.211 52 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.211 52 G C 0.139 175.127 174.900 0.147 0.000 1.149 52 G CA -0.140 45.043 45.100 0.138 0.000 0.785 52 G HN 0.229 nan 8.290 nan 0.000 0.536 53 E N -0.065 120.205 120.200 0.117 0.000 2.398 53 E HA 0.486 4.836 4.350 -0.000 0.000 0.263 53 E C 0.586 177.253 176.600 0.112 0.000 1.046 53 E CA 0.395 56.862 56.400 0.112 0.000 0.908 53 E CB 1.140 30.888 29.700 0.080 0.000 0.963 53 E HN 0.259 nan 8.360 nan 0.000 0.431 54 G N 0.837 109.708 108.800 0.118 0.000 2.428 54 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.305 54 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.305 54 G C -0.410 174.548 174.900 0.097 0.000 1.260 54 G CA -0.725 44.445 45.100 0.116 0.000 0.853 54 G HN 0.508 nan 8.290 nan 0.000 0.480 55 F N -0.022 119.861 119.950 -0.112 0.000 2.091 55 F HA -0.054 4.473 4.527 -0.000 0.000 0.299 55 F C 2.209 177.886 175.800 -0.204 0.000 1.103 55 F CA 2.536 60.372 58.000 -0.273 0.000 1.228 55 F CB -0.101 38.567 39.000 -0.554 0.000 0.984 55 F HN 0.461 nan 8.300 nan 0.000 0.477 56 W N 0.243 121.715 121.300 0.287 0.000 2.436 56 W HA -0.093 4.567 4.660 -0.000 0.000 0.284 56 W C 2.808 179.423 176.519 0.161 0.000 1.225 56 W CA 1.516 59.001 57.345 0.232 0.000 1.271 56 W CB -1.180 28.376 29.460 0.160 0.000 1.114 56 W HN 0.081 nan 8.180 nan 0.000 0.559 57 T N -2.814 111.917 114.554 0.295 0.000 2.867 57 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 57 T C 1.691 176.461 174.700 0.116 0.000 1.057 57 T CA 1.826 64.053 62.100 0.213 0.000 1.136 57 T CB -1.016 67.958 68.868 0.177 0.000 0.874 57 T HN 0.200 nan 8.240 nan 0.000 0.466 58 T N -0.438 114.128 114.554 0.019 0.000 2.942 58 T HA 0.016 4.366 4.350 -0.000 0.000 0.265 58 T C 2.030 176.640 174.700 -0.148 0.000 1.062 58 T CA 0.406 62.465 62.100 -0.068 0.000 1.139 58 T CB -0.251 68.547 68.868 -0.116 0.000 0.883 58 T HN 0.233 nan 8.240 nan 0.000 0.468 59 Q N 0.098 119.764 119.800 -0.224 0.000 2.331 59 Q HA 0.272 4.612 4.340 -0.000 0.000 0.203 59 Q C -0.499 175.173 176.000 -0.546 0.000 0.944 59 Q CA 0.488 56.034 55.803 -0.429 0.000 0.892 59 Q CB 0.158 28.504 28.738 -0.653 0.000 0.983 59 Q HN 0.625 nan 8.270 nan 0.000 0.482 60 F N 1.150 121.101 119.950 0.002 0.000 2.716 60 F HA 0.267 4.794 4.527 -0.000 0.000 0.354 60 F C -1.661 174.170 175.800 0.053 0.000 1.168 60 F CA -2.109 55.922 58.000 0.053 0.000 1.045 60 F CB 1.890 40.958 39.000 0.113 0.000 1.311 60 F HN -0.159 nan 8.300 nan 0.000 0.477 61 P HA -0.229 nan 4.420 nan 0.000 0.218 61 P C 1.478 178.866 177.300 0.147 0.000 1.148 61 P CA 1.340 64.506 63.100 0.111 0.000 0.822 61 P CB 0.357 32.091 31.700 0.057 0.000 0.784 62 Q N -0.497 119.408 119.800 0.175 0.000 2.135 62 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 62 Q C 2.167 178.283 176.000 0.194 0.000 0.981 62 Q CA 1.361 57.262 55.803 0.164 0.000 0.856 62 Q CB -0.428 28.399 28.738 0.148 0.000 0.902 62 Q HN 0.271 nan 8.270 nan 0.000 0.425 63 I N -1.109 119.586 120.570 0.208 0.000 2.480 63 I HA -0.071 4.099 4.170 -0.000 0.000 0.251 63 I C 2.221 178.496 176.117 0.263 0.000 1.124 63 I CA 0.689 62.109 61.300 0.201 0.000 1.444 63 I CB -0.455 37.642 38.000 0.161 0.000 1.098 63 I HN 0.265 nan 8.210 nan 0.000 0.428 64 G N 0.920 109.851 108.800 0.218 0.000 2.440 64 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.218 64 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.218 64 G C 1.257 176.260 174.900 0.172 0.000 1.154 64 G CA 1.432 46.638 45.100 0.178 0.000 0.767 64 G HN 0.383 nan 8.290 nan 0.000 0.552 65 D N -0.904 119.597 120.400 0.167 0.000 2.117 65 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 65 D C 2.003 178.403 176.300 0.167 0.000 0.987 65 D CA 1.132 55.215 54.000 0.138 0.000 0.829 65 D CB -0.325 40.548 40.800 0.121 0.000 0.961 65 D HN 0.457 nan 8.370 nan 0.000 0.460 66 W N 0.966 122.290 121.300 0.042 0.000 2.335 66 W HA -0.231 4.429 4.660 -0.000 0.000 0.311 66 W C 2.218 178.759 176.519 0.035 0.000 1.213 66 W CA 1.841 59.205 57.345 0.032 0.000 1.274 66 W CB -0.600 28.875 29.460 0.024 0.000 1.148 66 W HN 0.009 nan 8.180 nan 0.000 0.498 67 N N 0.512 119.478 118.700 0.444 0.000 2.036 67 N HA -0.265 4.475 4.740 -0.000 0.000 0.195 67 N C 1.601 177.140 175.510 0.049 0.000 1.037 67 N CA 2.566 55.783 53.050 0.278 0.000 0.855 67 N CB -0.594 38.059 38.487 0.276 0.000 1.033 67 N HN 0.366 nan 8.380 nan 0.000 0.423 68 E N -0.618 119.612 120.200 0.050 0.000 2.051 68 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 68 E C 1.267 177.831 176.600 -0.060 0.000 0.991 68 E CA 1.258 57.662 56.400 0.006 0.000 0.799 68 E CB -0.133 29.583 29.700 0.027 0.000 0.748 68 E HN 0.485 nan 8.360 nan 0.000 0.449 69 D N 0.464 120.802 120.400 -0.104 0.000 2.117 69 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 69 D C 2.055 178.207 176.300 -0.247 0.000 0.987 69 D CA 0.933 54.837 54.000 -0.160 0.000 0.829 69 D CB -0.155 40.533 40.800 -0.187 0.000 0.961 69 D HN 0.084 nan 8.370 nan 0.000 0.460 70 Q N 0.225 119.774 119.800 -0.419 0.000 2.123 70 Q HA 0.045 4.385 4.340 -0.000 0.000 0.199 70 Q C 2.187 178.048 176.000 -0.232 0.000 0.966 70 Q CA 0.904 56.423 55.803 -0.474 0.000 0.845 70 Q CB -0.381 27.809 28.738 -0.913 0.000 0.907 70 Q HN 0.244 nan 8.270 nan 0.000 0.439 71 A N 1.272 124.001 122.820 -0.151 0.000 1.877 71 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 71 A C 2.341 179.896 177.584 -0.048 0.000 1.186 71 A CA 2.006 54.006 52.037 -0.061 0.000 0.620 71 A CB -0.709 18.280 19.000 -0.018 0.000 0.822 71 A HN 0.357 nan 8.150 nan 0.000 0.443 72 A N -0.245 122.541 122.820 -0.056 0.000 1.902 72 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 72 A C 2.496 180.057 177.584 -0.039 0.000 1.181 72 A CA 2.081 54.096 52.037 -0.037 0.000 0.623 72 A CB -0.980 17.999 19.000 -0.035 0.000 0.818 72 A HN 1.062 nan 8.150 nan 0.000 0.443 73 A N -0.624 122.155 122.820 -0.070 0.000 1.902 73 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 73 A C 2.114 179.682 177.584 -0.028 0.000 1.181 73 A CA 1.724 53.728 52.037 -0.056 0.000 0.623 73 A CB -0.561 18.383 19.000 -0.093 0.000 0.818 73 A HN 0.624 nan 8.150 nan 0.000 0.443 74 L N -0.292 120.908 121.223 -0.038 0.000 2.056 74 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 74 L C 2.659 179.537 176.870 0.013 0.000 1.078 74 L CA 2.035 56.870 54.840 -0.009 0.000 0.749 74 L CB -0.849 41.200 42.059 -0.016 0.000 0.901 74 L HN 0.336 nan 8.230 nan 0.000 0.433 75 A N -0.871 121.954 122.820 0.007 0.000 1.933 75 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 75 A C 1.974 179.573 177.584 0.024 0.000 1.175 75 A CA 1.851 53.900 52.037 0.019 0.000 0.628 75 A CB -0.757 18.254 19.000 0.019 0.000 0.814 75 A HN 0.511 nan 8.150 nan 0.000 0.444 76 D N -0.747 119.663 120.400 0.017 0.000 2.117 76 D HA -0.150 4.489 4.640 -0.000 0.000 0.197 76 D C 2.066 178.386 176.300 0.034 0.000 0.987 76 D CA 1.333 55.343 54.000 0.016 0.000 0.829 76 D CB -0.340 40.464 40.800 0.007 0.000 0.961 76 D HN 0.540 nan 8.370 nan 0.000 0.460 77 R N 0.654 121.197 120.500 0.072 0.000 2.091 77 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 77 R C 2.073 178.460 176.300 0.145 0.000 1.136 77 R CA 1.539 57.737 56.100 0.164 0.000 0.959 77 R CB -0.146 30.250 30.300 0.161 0.000 0.856 77 R HN 0.107 nan 8.270 nan 0.000 0.437 78 A N 0.547 123.417 122.820 0.083 0.000 1.933 78 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 78 A C 2.092 179.703 177.584 0.045 0.000 1.175 78 A CA 1.527 53.603 52.037 0.065 0.000 0.628 78 A CB -0.604 18.421 19.000 0.043 0.000 0.814 78 A HN 0.576 nan 8.150 nan 0.000 0.444 79 Q N -0.783 119.034 119.800 0.027 0.000 2.050 79 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 79 Q C 2.026 178.015 176.000 -0.019 0.000 0.980 79 Q CA 2.106 57.911 55.803 0.004 0.000 0.840 79 Q CB -0.282 28.457 28.738 0.002 0.000 0.898 79 Q HN 0.610 nan 8.270 nan 0.000 0.424 80 T N -0.199 114.326 114.554 -0.048 0.000 2.759 80 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 80 T C 1.702 176.356 174.700 -0.076 0.000 1.042 80 T CA 1.222 63.224 62.100 -0.164 0.000 1.140 80 T CB -0.340 68.263 68.868 -0.442 0.000 0.864 80 T HN 0.380 nan 8.240 nan 0.000 0.455 81 c N 1.258 119.895 118.600 0.062 0.000 2.511 81 c HA 0.380 4.950 4.570 -0.000 0.000 0.277 81 c C 2.112 176.242 174.090 0.066 0.000 1.451 81 c CA -0.095 56.307 56.329 0.121 0.000 1.735 81 c CB -1.794 40.812 42.510 0.160 0.000 1.704 81 c HN 0.854 nan 8.230 nan 0.000 0.571 82 G N 0.669 109.485 108.800 0.027 0.000 2.176 82 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 82 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 82 G C 0.500 175.405 174.900 0.009 0.000 1.024 82 G CA 0.488 45.594 45.100 0.012 0.000 0.755 82 G HN 0.569 nan 8.290 nan 0.000 0.507 83 L N -1.041 120.191 121.223 0.015 0.000 2.416 83 L HA 0.362 4.702 4.340 -0.000 0.000 0.216 83 L C 1.304 178.166 176.870 -0.013 0.000 1.098 83 L CA 0.896 55.742 54.840 0.010 0.000 0.840 83 L CB 0.017 42.092 42.059 0.027 0.000 0.981 83 L HN 0.460 nan 8.230 nan 0.000 0.462 84 V N -4.034 115.867 119.914 -0.022 0.000 3.130 84 V HA 0.461 4.581 4.120 -0.000 0.000 0.310 84 V C -0.721 175.326 176.094 -0.077 0.000 1.158 84 V CA -1.298 60.970 62.300 -0.052 0.000 1.029 84 V CB 1.953 33.767 31.823 -0.015 0.000 1.057 84 V HN -0.022 nan 8.190 nan 0.000 0.436 85 K N 1.739 122.036 120.400 -0.171 0.000 2.185 85 K HA 0.716 5.036 4.320 -0.000 0.000 0.271 85 K C 0.322 176.928 176.600 0.010 0.000 1.013 85 K CA 0.139 56.313 56.287 -0.188 0.000 0.943 85 K CB 1.539 33.692 32.500 -0.579 0.000 0.998 85 K HN 1.125 nan 8.250 nan 0.000 0.468 86 A N 2.807 125.667 122.820 0.067 0.000 2.498 86 A HA -0.007 4.313 4.320 -0.000 0.000 0.239 86 A C -0.257 177.493 177.584 0.276 0.000 1.068 86 A CA -0.190 51.927 52.037 0.132 0.000 0.766 86 A CB 0.054 19.107 19.000 0.088 0.000 1.003 86 A HN 0.653 nan 8.150 nan 0.000 0.497 87 D N 1.074 121.596 120.400 0.203 0.000 2.399 87 D HA 0.383 5.023 4.640 -0.000 0.000 0.241 87 D C 0.792 177.154 176.300 0.104 0.000 1.133 87 D CA 1.107 55.187 54.000 0.134 0.000 0.890 87 D CB 0.925 41.758 40.800 0.057 0.000 1.201 87 D HN 0.719 nan 8.370 nan 0.000 0.432 88 T N -1.761 112.810 114.554 0.028 0.000 2.864 88 T HA 0.494 4.844 4.350 -0.000 0.000 0.289 88 T C 0.169 174.938 174.700 0.116 0.000 1.082 88 T CA -0.970 61.210 62.100 0.133 0.000 1.009 88 T CB 0.734 69.708 68.868 0.176 0.000 1.234 88 T HN 0.288 nan 8.240 nan 0.000 0.526 89 Y N 0.000 120.275 120.300 -0.041 0.000 0.000 89 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 89 Y CA 0.000 58.074 58.100 -0.043 0.000 0.000 89 Y CB 0.000 38.446 38.460 -0.024 0.000 0.000 89 Y HN 0.000 nan 8.280 nan 0.000 0.000