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 2a6r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLIWSEESW DDYLYWQETD KRIVKKINEL IKDTRRTPFE GKGKPEPLKH DATA SEQUENCE NLSGFWSRRI TEEHRLVYAV TDDSLLIAAC RYHY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 2 K N 2.929 123.304 120.400 -0.041 0.000 2.237 2 K HA 0.543 4.863 4.320 -0.001 0.000 0.270 2 K C -1.148 175.419 176.600 -0.056 0.000 1.015 2 K CA -0.795 55.472 56.287 -0.034 0.000 0.949 2 K CB 1.481 33.969 32.500 -0.020 0.000 0.976 2 K HN 0.554 nan 8.250 nan 0.000 0.472 3 L N 3.952 125.144 121.223 -0.052 0.000 2.265 3 L HA 0.408 4.747 4.340 -0.001 0.000 0.289 3 L C -1.140 175.666 176.870 -0.107 0.000 1.033 3 L CA -0.527 54.241 54.840 -0.121 0.000 0.814 3 L CB 0.705 42.711 42.059 -0.088 0.000 1.203 3 L HN 0.653 nan 8.230 nan 0.000 0.423 4 I N 4.795 125.263 120.570 -0.171 0.000 2.362 4 I HA 0.287 4.457 4.170 -0.001 0.000 0.289 4 I C -1.178 174.871 176.117 -0.114 0.000 0.994 4 I CA -0.433 60.829 61.300 -0.065 0.000 1.158 4 I CB 1.033 39.029 38.000 -0.006 0.000 1.315 4 I HN 0.574 nan 8.210 nan 0.000 0.451 5 W N 4.904 126.232 121.300 0.046 0.000 2.478 5 W HA 0.465 5.125 4.660 -0.000 0.000 0.318 5 W C 0.679 177.270 176.519 0.120 0.000 1.062 5 W CA -0.552 56.865 57.345 0.120 0.000 1.210 5 W CB 1.573 31.158 29.460 0.209 0.000 1.325 5 W HN 0.468 nan 8.180 nan 0.000 0.496 6 S N 0.482 116.397 115.700 0.357 0.000 2.600 6 S HA 0.050 4.519 4.470 -0.001 0.000 0.265 6 S C 1.095 175.880 174.600 0.307 0.000 1.325 6 S CA -0.236 58.122 58.200 0.263 0.000 1.002 6 S CB 1.384 64.714 63.200 0.216 0.000 0.921 6 S HN 0.699 nan 8.310 nan 0.000 0.554 7 E N 0.839 121.174 120.200 0.223 0.000 2.085 7 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 7 E C 1.784 178.532 176.600 0.246 0.000 0.994 7 E CA 1.692 58.225 56.400 0.222 0.000 0.801 7 E CB -0.162 29.626 29.700 0.148 0.000 0.743 7 E HN 0.848 nan 8.360 nan 0.000 0.453 8 E N -0.164 120.159 120.200 0.206 0.000 2.072 8 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 8 E C 2.234 178.972 176.600 0.230 0.000 0.985 8 E CA 1.326 57.834 56.400 0.181 0.000 0.801 8 E CB -0.052 29.735 29.700 0.145 0.000 0.750 8 E HN 0.312 nan 8.360 nan 0.000 0.452 9 S N 0.627 116.520 115.700 0.320 0.000 2.402 9 S HA -0.172 4.298 4.470 -0.001 0.000 0.229 9 S C 1.799 176.707 174.600 0.514 0.000 1.021 9 S CA 0.408 58.868 58.200 0.434 0.000 0.974 9 S CB -0.617 62.889 63.200 0.510 0.000 0.800 9 S HN 0.526 nan 8.310 nan 0.000 0.484 10 W N 2.405 123.869 121.300 0.273 0.000 2.388 10 W HA -0.111 4.549 4.660 -0.001 0.000 0.294 10 W C 1.020 177.566 176.519 0.045 0.000 1.212 10 W CA 1.401 58.757 57.345 0.020 0.000 1.271 10 W CB -0.250 29.182 29.460 -0.046 0.000 1.126 10 W HN 0.313 nan 8.180 nan 0.000 0.535 11 D N 0.673 121.130 120.400 0.095 0.000 2.144 11 D HA -0.185 4.455 4.640 -0.001 0.000 0.199 11 D C 1.567 177.818 176.300 -0.081 0.000 0.984 11 D CA 1.590 55.572 54.000 -0.029 0.000 0.834 11 D CB -0.605 40.220 40.800 0.043 0.000 0.955 11 D HN 0.125 nan 8.370 nan 0.000 0.465 12 D N -0.336 120.069 120.400 0.007 0.000 2.104 12 D HA -0.187 4.453 4.640 -0.001 0.000 0.194 12 D C 1.951 178.286 176.300 0.059 0.000 0.994 12 D CA 0.739 54.735 54.000 -0.006 0.000 0.830 12 D CB -0.535 40.359 40.800 0.156 0.000 0.959 12 D HN 0.257 nan 8.370 nan 0.000 0.452 13 Y N 1.355 121.609 120.300 -0.077 0.000 2.165 13 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 13 Y C 2.267 177.954 175.900 -0.355 0.000 1.155 13 Y CA 1.173 59.166 58.100 -0.178 0.000 1.164 13 Y CB -0.437 37.657 38.460 -0.612 0.000 0.978 13 Y HN -0.067 nan 8.280 nan 0.000 0.513 14 L N -1.390 119.513 121.223 -0.532 0.000 2.046 14 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 14 L C 2.355 179.029 176.870 -0.328 0.000 1.077 14 L CA 1.726 56.255 54.840 -0.519 0.000 0.747 14 L CB -0.982 40.803 42.059 -0.455 0.000 0.896 14 L HN 0.319 nan 8.230 nan 0.000 0.432 15 Y N -0.162 119.899 120.300 -0.399 0.000 2.114 15 Y HA -0.303 4.246 4.550 -0.000 0.000 0.282 15 Y C 2.193 177.819 175.900 -0.456 0.000 1.165 15 Y CA 1.527 59.354 58.100 -0.455 0.000 1.148 15 Y CB -0.646 37.447 38.460 -0.612 0.000 0.972 15 Y HN 0.059 nan 8.280 nan 0.000 0.504 16 W N 0.818 121.925 121.300 -0.322 0.000 2.363 16 W HA -0.185 4.474 4.660 -0.001 0.000 0.296 16 W C 2.557 178.812 176.519 -0.439 0.000 1.212 16 W CA 1.230 58.325 57.345 -0.417 0.000 1.260 16 W CB -0.366 28.947 29.460 -0.245 0.000 1.131 16 W HN 0.120 nan 8.180 nan 0.000 0.530 17 Q N 0.223 119.859 119.800 -0.274 0.000 2.170 17 Q HA -0.202 4.138 4.340 -0.001 0.000 0.203 17 Q C 1.560 177.417 176.000 -0.238 0.000 0.976 17 Q CA 1.602 57.225 55.803 -0.300 0.000 0.858 17 Q CB -0.220 28.280 28.738 -0.396 0.000 0.907 17 Q HN 0.528 nan 8.270 nan 0.000 0.433 18 E N -1.386 118.644 120.200 -0.283 0.000 2.465 18 E HA 0.107 4.457 4.350 -0.001 0.000 0.195 18 E C 0.559 176.979 176.600 -0.301 0.000 1.028 18 E CA 0.228 56.479 56.400 -0.249 0.000 0.899 18 E CB 0.790 30.358 29.700 -0.221 0.000 1.032 18 E HN 0.022 nan 8.360 nan 0.000 0.468 19 T N -0.273 114.070 114.554 -0.351 0.000 3.313 19 T HA 0.042 4.392 4.350 -0.001 0.000 0.266 19 T C -0.419 174.211 174.700 -0.116 0.000 0.987 19 T CA 0.018 61.907 62.100 -0.352 0.000 1.086 19 T CB 0.583 68.944 68.868 -0.844 0.000 1.159 19 T HN 0.022 nan 8.240 nan 0.000 0.450 20 D N 0.867 121.272 120.400 0.008 0.000 2.375 20 D HA 0.271 4.911 4.640 -0.001 0.000 0.241 20 D C 0.357 176.647 176.300 -0.016 0.000 1.361 20 D CA -0.268 53.759 54.000 0.045 0.000 0.995 20 D CB 1.314 42.202 40.800 0.146 0.000 1.312 20 D HN -0.208 nan 8.370 nan 0.000 0.576 21 K N 1.940 122.307 120.400 -0.054 0.000 2.209 21 K HA -0.108 4.211 4.320 -0.001 0.000 0.204 21 K C 1.874 178.427 176.600 -0.078 0.000 1.048 21 K CA 0.726 56.969 56.287 -0.073 0.000 0.940 21 K CB 0.090 32.552 32.500 -0.064 0.000 0.729 21 K HN 0.566 nan 8.250 nan 0.000 0.451 22 R N 0.341 120.795 120.500 -0.077 0.000 2.148 22 R HA 0.020 4.360 4.340 -0.001 0.000 0.223 22 R C 1.842 178.061 176.300 -0.134 0.000 1.088 22 R CA 0.782 56.833 56.100 -0.083 0.000 0.985 22 R CB -0.337 29.924 30.300 -0.066 0.000 0.880 22 R HN -0.009 nan 8.270 nan 0.000 0.451 23 I N 1.600 122.039 120.570 -0.218 0.000 2.353 23 I HA -0.138 4.031 4.170 -0.001 0.000 0.248 23 I C 2.461 178.398 176.117 -0.301 0.000 1.119 23 I CA 0.730 61.782 61.300 -0.412 0.000 1.417 23 I CB -0.657 36.785 38.000 -0.929 0.000 1.078 23 I HN -0.007 nan 8.210 nan 0.000 0.421 24 V N 1.268 121.072 119.914 -0.184 0.000 2.295 24 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 24 V C 2.517 178.613 176.094 0.004 0.000 1.049 24 V CA 1.665 63.911 62.300 -0.089 0.000 1.024 24 V CB -0.699 31.026 31.823 -0.163 0.000 0.648 24 V HN 0.392 nan 8.190 nan 0.000 0.447 25 K N 0.101 120.481 120.400 -0.032 0.000 2.097 25 K HA -0.242 4.078 4.320 -0.001 0.000 0.206 25 K C 2.242 178.841 176.600 -0.002 0.000 1.049 25 K CA 1.528 57.813 56.287 -0.003 0.000 0.933 25 K CB -0.209 32.279 32.500 -0.021 0.000 0.717 25 K HN 0.244 nan 8.250 nan 0.000 0.442 26 K N 1.832 122.208 120.400 -0.041 0.000 2.057 26 K HA -0.047 4.273 4.320 -0.001 0.000 0.206 26 K C 1.766 178.358 176.600 -0.013 0.000 1.050 26 K CA 1.122 57.384 56.287 -0.042 0.000 0.935 26 K CB -0.267 32.182 32.500 -0.084 0.000 0.715 26 K HN 0.065 nan 8.250 nan 0.000 0.439 27 I N 1.019 121.597 120.570 0.013 0.000 2.179 27 I HA -0.317 3.852 4.170 -0.001 0.000 0.242 27 I C 1.603 177.783 176.117 0.105 0.000 1.088 27 I CA 1.252 62.606 61.300 0.090 0.000 1.357 27 I CB -0.446 37.701 38.000 0.245 0.000 1.051 27 I HN 0.240 nan 8.210 nan 0.000 0.409 28 N N 0.647 119.434 118.700 0.146 0.000 2.120 28 N HA -0.242 4.498 4.740 -0.001 0.000 0.188 28 N C 1.735 177.267 175.510 0.038 0.000 1.024 28 N CA 1.307 54.429 53.050 0.121 0.000 0.852 28 N CB -0.380 38.190 38.487 0.138 0.000 1.003 28 N HN 0.450 nan 8.380 nan 0.000 0.424 29 E N 0.741 120.952 120.200 0.017 0.000 2.077 29 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 29 E C 1.901 178.478 176.600 -0.038 0.000 0.989 29 E CA 0.679 57.072 56.400 -0.011 0.000 0.800 29 E CB -0.039 29.653 29.700 -0.013 0.000 0.746 29 E HN 0.277 nan 8.360 nan 0.000 0.452 30 L N 0.554 121.751 121.223 -0.042 0.000 2.046 30 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 30 L C 2.601 179.379 176.870 -0.153 0.000 1.077 30 L CA 0.893 55.683 54.840 -0.083 0.000 0.747 30 L CB -0.372 41.650 42.059 -0.063 0.000 0.896 30 L HN 0.241 nan 8.230 nan 0.000 0.432 31 I N -0.027 120.461 120.570 -0.136 0.000 2.226 31 I HA -0.324 3.845 4.170 -0.001 0.000 0.245 31 I C 2.734 178.753 176.117 -0.163 0.000 1.100 31 I CA 1.408 62.593 61.300 -0.191 0.000 1.374 31 I CB -0.269 37.649 38.000 -0.136 0.000 1.057 31 I HN 0.247 nan 8.210 nan 0.000 0.413 32 K N 0.759 121.100 120.400 -0.099 0.000 2.057 32 K HA -0.266 4.053 4.320 -0.001 0.000 0.207 32 K C 1.747 178.283 176.600 -0.107 0.000 1.049 32 K CA 2.114 58.351 56.287 -0.084 0.000 0.931 32 K CB -0.090 32.383 32.500 -0.045 0.000 0.714 32 K HN 0.189 nan 8.250 nan 0.000 0.440 33 D N -0.641 119.692 120.400 -0.113 0.000 2.144 33 D HA -0.099 4.541 4.640 -0.001 0.000 0.200 33 D C 1.443 177.639 176.300 -0.174 0.000 0.978 33 D CA 1.414 55.343 54.000 -0.118 0.000 0.833 33 D CB 0.090 40.833 40.800 -0.096 0.000 0.961 33 D HN 0.146 nan 8.370 nan 0.000 0.470 34 T N -0.317 114.092 114.554 -0.242 0.000 2.788 34 T HA -0.107 4.243 4.350 -0.001 0.000 0.268 34 T C 1.922 176.438 174.700 -0.306 0.000 1.044 34 T CA 0.861 62.752 62.100 -0.348 0.000 1.139 34 T CB -0.139 68.400 68.868 -0.549 0.000 0.867 34 T HN 0.176 nan 8.240 nan 0.000 0.454 35 R N 0.422 120.782 120.500 -0.234 0.000 2.120 35 R HA 0.007 4.347 4.340 -0.001 0.000 0.234 35 R C 2.646 178.846 176.300 -0.167 0.000 1.123 35 R CA 1.083 57.071 56.100 -0.187 0.000 0.975 35 R CB -0.145 30.073 30.300 -0.135 0.000 0.866 35 R HN 0.303 nan 8.270 nan 0.000 0.446 36 R N 0.727 121.135 120.500 -0.154 0.000 2.052 36 R HA -0.051 4.289 4.340 -0.001 0.000 0.226 36 R C 0.109 176.321 176.300 -0.148 0.000 1.145 36 R CA 1.682 57.707 56.100 -0.125 0.000 0.952 36 R CB 0.241 30.482 30.300 -0.098 0.000 0.847 36 R HN 0.161 nan 8.270 nan 0.000 0.431 37 T N -1.881 112.565 114.554 -0.179 0.000 3.009 37 T HA 0.366 4.716 4.350 -0.001 0.000 0.346 37 T C -2.357 172.145 174.700 -0.330 0.000 1.092 37 T CA -2.027 59.951 62.100 -0.204 0.000 1.080 37 T CB 1.876 70.668 68.868 -0.127 0.000 1.037 37 T HN -0.038 nan 8.240 nan 0.000 0.487 38 P HA -0.076 nan 4.420 nan 0.000 0.216 38 P C 0.382 177.055 177.300 -1.045 0.000 1.154 38 P CA 1.312 63.863 63.100 -0.916 0.000 0.865 38 P CB -0.088 30.770 31.700 -1.404 0.000 0.789 39 F N -1.251 118.461 119.950 -0.397 0.000 2.735 39 F HA 0.271 4.798 4.527 -0.001 0.000 0.304 39 F C 0.934 176.556 175.800 -0.297 0.000 1.119 39 F CA -0.542 57.045 58.000 -0.688 0.000 1.280 39 F CB 0.234 38.674 39.000 -0.933 0.000 0.994 39 F HN -0.035 nan 8.300 nan 0.000 0.520 40 E N -1.101 119.062 120.200 -0.061 0.000 2.445 40 E HA 0.752 5.102 4.350 -0.001 0.000 0.279 40 E C 0.061 176.659 176.600 -0.005 0.000 1.018 40 E CA -0.925 55.490 56.400 0.025 0.000 0.816 40 E CB 1.927 31.650 29.700 0.038 0.000 1.356 40 E HN 0.070 nan 8.360 nan 0.000 0.462 41 G N 0.941 109.754 108.800 0.021 0.000 2.443 41 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.209 41 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.209 41 G C -1.043 173.867 174.900 0.018 0.000 1.176 41 G CA -0.394 44.708 45.100 0.003 0.000 1.074 41 G HN 0.562 nan 8.290 nan 0.000 0.577 42 K N 1.130 121.529 120.400 -0.002 0.000 2.436 42 K HA 0.394 4.713 4.320 -0.001 0.000 0.275 42 K C 1.323 177.941 176.600 0.029 0.000 0.999 42 K CA 1.112 57.403 56.287 0.006 0.000 0.980 42 K CB 0.390 32.882 32.500 -0.015 0.000 0.919 42 K HN 2.293 nan 8.250 nan 0.000 0.484 43 G N 1.741 110.563 108.800 0.038 0.000 2.159 43 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.256 43 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.256 43 G C 0.100 175.054 174.900 0.089 0.000 0.977 43 G CA 0.401 45.536 45.100 0.059 0.000 0.652 43 G HN 0.612 nan 8.290 nan 0.000 0.531 44 K N -0.616 119.838 120.400 0.089 0.000 3.689 44 K HA -0.138 4.181 4.320 -0.001 0.000 0.276 44 K C -1.994 174.709 176.600 0.171 0.000 0.932 44 K CA 0.907 57.260 56.287 0.109 0.000 0.758 44 K CB -1.492 31.055 32.500 0.080 0.000 1.500 44 K HN 0.476 nan 8.250 nan 0.000 0.448 45 P HA -0.021 nan 4.420 nan 0.000 0.261 45 P C -0.728 176.869 177.300 0.494 0.000 1.183 45 P CA 0.503 63.853 63.100 0.417 0.000 0.761 45 P CB 0.456 32.394 31.700 0.397 0.000 0.785 46 E N 4.493 124.939 120.200 0.410 0.000 2.314 46 E HA 0.507 4.856 4.350 -0.001 0.000 0.272 46 E C -2.965 173.404 176.600 -0.386 0.000 0.884 46 E CA -2.805 53.633 56.400 0.063 0.000 0.753 46 E CB 2.149 31.854 29.700 0.008 0.000 1.213 46 E HN 0.166 nan 8.360 nan 0.000 0.432 47 P HA 0.143 nan 4.420 nan 0.000 0.280 47 P C -0.376 176.563 177.300 -0.602 0.000 1.244 47 P CA -0.272 62.021 63.100 -1.345 0.000 0.784 47 P CB 1.056 31.918 31.700 -1.398 0.000 0.913 48 L N 3.206 124.161 121.223 -0.447 0.000 2.421 48 L HA 0.430 4.770 4.340 -0.001 0.000 0.263 48 L C 1.126 177.858 176.870 -0.230 0.000 1.122 48 L CA -0.570 54.141 54.840 -0.216 0.000 0.804 48 L CB 0.529 42.544 42.059 -0.073 0.000 1.150 48 L HN 0.352 nan 8.230 nan 0.000 0.457 49 K N -0.771 119.505 120.400 -0.207 0.000 2.279 49 K HA 0.577 4.896 4.320 -0.001 0.000 0.238 49 K C -0.481 175.957 176.600 -0.270 0.000 1.084 49 K CA -0.947 55.126 56.287 -0.356 0.000 0.885 49 K CB 1.501 33.619 32.500 -0.637 0.000 1.319 49 K HN 0.597 nan 8.250 nan 0.000 0.494 50 H N -0.113 118.923 119.070 -0.055 0.000 1.452 50 H HA -0.343 4.212 4.556 -0.001 0.000 0.090 50 H C 1.129 176.431 175.328 -0.043 0.000 0.836 50 H CA 1.837 57.856 56.048 -0.048 0.000 1.901 50 H CB -1.175 28.555 29.762 -0.053 0.000 2.257 50 H HN 0.931 nan 8.280 nan 0.000 0.961 51 N N 1.557 120.316 118.700 0.097 0.000 2.364 51 N HA -0.082 4.657 4.740 -0.001 0.000 0.183 51 N C 1.026 176.541 175.510 0.009 0.000 1.022 51 N CA 1.827 54.887 53.050 0.016 0.000 0.883 51 N CB -0.024 38.437 38.487 -0.043 0.000 0.965 51 N HN 0.410 nan 8.380 nan 0.000 0.438 52 L N 0.042 121.265 121.223 -0.001 0.000 2.769 52 L HA 0.266 4.606 4.340 -0.001 0.000 0.240 52 L C -0.051 176.913 176.870 0.157 0.000 1.163 52 L CA -0.453 54.420 54.840 0.056 0.000 0.962 52 L CB 0.029 42.049 42.059 -0.066 0.000 1.258 52 L HN 0.050 nan 8.230 nan 0.000 0.513 53 S N 0.557 116.284 115.700 0.046 0.000 2.558 53 S HA 0.265 4.735 4.470 -0.001 0.000 0.293 53 S C 1.228 175.823 174.600 -0.010 0.000 1.292 53 S CA 0.974 59.152 58.200 -0.037 0.000 1.063 53 S CB 0.824 63.981 63.200 -0.072 0.000 0.831 53 S HN 0.676 nan 8.310 nan 0.000 0.499 54 G N 2.086 110.818 108.800 -0.114 0.000 2.232 54 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.226 54 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.226 54 G C -0.078 174.637 174.900 -0.308 0.000 0.996 54 G CA -0.456 44.521 45.100 -0.206 0.000 0.626 54 G HN 0.545 nan 8.290 nan 0.000 0.509 55 F N -0.712 119.188 119.950 -0.083 0.000 2.497 55 F HA 0.830 5.356 4.527 -0.001 0.000 0.331 55 F C 0.340 176.014 175.800 -0.210 0.000 1.060 55 F CA -0.910 57.058 58.000 -0.054 0.000 0.989 55 F CB 1.028 40.005 39.000 -0.038 0.000 1.245 55 F HN 0.053 nan 8.300 nan 0.000 0.486 56 W N -0.081 121.095 121.300 -0.207 0.000 2.902 56 W HA 0.641 5.301 4.660 -0.001 0.000 0.346 56 W C -0.679 175.670 176.519 -0.283 0.000 1.139 56 W CA -0.722 56.396 57.345 -0.379 0.000 1.139 56 W CB 1.861 30.865 29.460 -0.759 0.000 1.439 56 W HN 0.264 nan 8.180 nan 0.000 0.558 57 S N 1.506 117.310 115.700 0.174 0.000 2.571 57 S HA 0.696 5.166 4.470 -0.001 0.000 0.284 57 S C -1.031 173.750 174.600 0.301 0.000 1.128 57 S CA -0.760 57.575 58.200 0.225 0.000 0.970 57 S CB 0.663 63.928 63.200 0.108 0.000 1.039 57 S HN 0.491 nan 8.310 nan 0.000 0.485 58 R N 2.337 123.030 120.500 0.322 0.000 2.740 58 R HA 0.490 4.829 4.340 -0.001 0.000 0.282 58 R C -0.620 175.758 176.300 0.131 0.000 0.969 58 R CA -0.967 55.274 56.100 0.235 0.000 0.918 58 R CB 1.631 32.071 30.300 0.234 0.000 1.175 58 R HN 0.579 nan 8.270 nan 0.000 0.464 59 R N 2.011 122.561 120.500 0.083 0.000 2.347 59 R HA 0.161 4.501 4.340 -0.001 0.000 0.304 59 R C 0.790 177.112 176.300 0.036 0.000 1.072 59 R CA 0.120 56.247 56.100 0.046 0.000 0.980 59 R CB 0.566 30.885 30.300 0.032 0.000 0.986 59 R HN 0.575 nan 8.270 nan 0.000 0.448 60 I N 0.699 121.290 120.570 0.034 0.000 2.685 60 I HA -0.028 4.142 4.170 -0.001 0.000 0.251 60 I C 1.085 177.196 176.117 -0.010 0.000 1.102 60 I CA 0.780 62.076 61.300 -0.008 0.000 1.442 60 I CB 0.300 38.279 38.000 -0.035 0.000 1.194 60 I HN 0.703 nan 8.210 nan 0.000 0.448 61 T N -3.484 111.088 114.554 0.031 0.000 2.681 61 T HA 0.258 4.608 4.350 -0.001 0.000 0.296 61 T C 0.405 175.125 174.700 0.034 0.000 1.157 61 T CA -0.542 61.576 62.100 0.030 0.000 1.025 61 T CB 2.024 70.924 68.868 0.054 0.000 1.441 61 T HN 0.004 nan 8.240 nan 0.000 0.504 62 E N 0.454 120.672 120.200 0.031 0.000 2.077 62 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 62 E C 1.814 178.469 176.600 0.092 0.000 0.989 62 E CA 2.103 58.533 56.400 0.052 0.000 0.800 62 E CB -0.186 29.541 29.700 0.045 0.000 0.746 62 E HN 0.768 nan 8.360 nan 0.000 0.452 63 E N -1.108 119.078 120.200 -0.022 0.000 2.230 63 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 63 E C -0.158 176.342 176.600 -0.168 0.000 0.987 63 E CA 0.266 56.584 56.400 -0.137 0.000 0.841 63 E CB 0.117 29.594 29.700 -0.371 0.000 0.783 63 E HN 0.314 nan 8.360 nan 0.000 0.481 64 H N 0.492 119.677 119.070 0.191 0.000 2.466 64 H HA 0.428 4.984 4.556 -0.001 0.000 0.338 64 H C -0.347 175.033 175.328 0.086 0.000 1.091 64 H CA -0.631 55.513 56.048 0.159 0.000 1.207 64 H CB 0.997 30.830 29.762 0.118 0.000 1.466 64 H HN -0.031 nan 8.280 nan 0.000 0.493 65 R N 1.883 122.512 120.500 0.216 0.000 2.807 65 R HA 0.305 4.645 4.340 -0.001 0.000 0.276 65 R C -0.630 175.781 176.300 0.185 0.000 0.979 65 R CA -1.376 54.801 56.100 0.129 0.000 0.928 65 R CB 2.250 32.560 30.300 0.018 0.000 1.191 65 R HN 0.378 nan 8.270 nan 0.000 0.471 66 L N 2.100 123.436 121.223 0.188 0.000 2.261 66 L HA 0.302 4.642 4.340 -0.001 0.000 0.289 66 L C -0.883 176.189 176.870 0.337 0.000 1.059 66 L CA -0.373 54.606 54.840 0.231 0.000 0.816 66 L CB 1.090 43.252 42.059 0.171 0.000 1.191 66 L HN 0.300 nan 8.230 nan 0.000 0.431 67 V N 7.469 127.563 119.914 0.301 0.000 2.383 67 V HA 0.464 4.584 4.120 -0.001 0.000 0.275 67 V C -0.318 176.010 176.094 0.390 0.000 1.036 67 V CA -0.336 62.135 62.300 0.286 0.000 0.889 67 V CB 0.426 32.345 31.823 0.160 0.000 0.985 67 V HN 0.793 nan 8.190 nan 0.000 0.459 68 Y N 2.873 123.375 120.300 0.336 0.000 2.728 68 Y HA 0.957 5.507 4.550 -0.001 0.000 0.330 68 Y C -0.534 175.636 175.900 0.450 0.000 1.234 68 Y CA -1.319 56.983 58.100 0.337 0.000 1.070 68 Y CB 1.749 40.288 38.460 0.130 0.000 1.300 68 Y HN 0.673 nan 8.280 nan 0.000 0.467 69 A N 0.805 123.845 122.820 0.368 0.000 2.520 69 A HA 0.751 5.071 4.320 -0.001 0.000 0.298 69 A C -2.145 175.549 177.584 0.183 0.000 1.051 69 A CA -0.778 51.324 52.037 0.109 0.000 0.690 69 A CB 1.655 20.488 19.000 -0.279 0.000 1.281 69 A HN 0.829 nan 8.150 nan 0.000 0.402 70 V N 2.175 122.195 119.914 0.178 0.000 2.487 70 V HA 0.699 4.819 4.120 -0.001 0.000 0.298 70 V C 0.538 176.688 176.094 0.092 0.000 1.028 70 V CA 0.061 62.426 62.300 0.108 0.000 0.860 70 V CB 1.504 33.330 31.823 0.005 0.000 0.991 70 V HN 1.211 nan 8.190 nan 0.000 0.427 71 T N -0.482 114.091 114.554 0.033 0.000 2.870 71 T HA 0.300 4.650 4.350 -0.001 0.000 0.277 71 T C 0.941 175.648 174.700 0.011 0.000 1.000 71 T CA -0.022 62.092 62.100 0.024 0.000 0.982 71 T CB 1.353 70.224 68.868 0.004 0.000 1.249 71 T HN 0.684 nan 8.240 nan 0.000 0.589 72 D N 0.060 120.465 120.400 0.008 0.000 2.309 72 D HA -0.124 4.515 4.640 -0.001 0.000 0.212 72 D C 0.729 177.021 176.300 -0.015 0.000 0.968 72 D CA 1.289 55.289 54.000 -0.000 0.000 0.882 72 D CB -0.198 40.603 40.800 0.002 0.000 0.918 72 D HN 0.794 nan 8.370 nan 0.000 0.503 73 D N -0.626 119.764 120.400 -0.017 0.000 2.562 73 D HA 0.036 4.675 4.640 -0.001 0.000 0.246 73 D C -0.261 176.021 176.300 -0.030 0.000 1.347 73 D CA -0.302 53.684 54.000 -0.023 0.000 0.800 73 D CB 0.035 40.825 40.800 -0.016 0.000 1.111 73 D HN 0.171 nan 8.370 nan 0.000 0.508 74 S N -0.267 115.414 115.700 -0.032 0.000 2.547 74 S HA 0.549 5.019 4.470 -0.001 0.000 0.270 74 S C -1.498 173.075 174.600 -0.045 0.000 1.150 74 S CA -1.062 57.114 58.200 -0.040 0.000 0.850 74 S CB 2.073 65.257 63.200 -0.026 0.000 1.118 74 S HN 0.116 nan 8.310 nan 0.000 0.461 75 L N 2.397 123.576 121.223 -0.073 0.000 2.294 75 L HA 0.760 5.100 4.340 -0.001 0.000 0.283 75 L C -1.191 175.628 176.870 -0.087 0.000 1.015 75 L CA -0.823 53.968 54.840 -0.083 0.000 0.831 75 L CB 1.030 42.988 42.059 -0.169 0.000 1.217 75 L HN 0.841 nan 8.230 nan 0.000 0.420 76 L N 6.551 127.779 121.223 0.008 0.000 2.282 76 L HA 0.586 4.926 4.340 -0.001 0.000 0.288 76 L C -0.925 175.991 176.870 0.076 0.000 1.033 76 L CA -0.121 54.736 54.840 0.029 0.000 0.807 76 L CB 0.972 43.097 42.059 0.111 0.000 1.209 76 L HN 0.440 nan 8.230 nan 0.000 0.423 77 I N 5.814 126.338 120.570 -0.077 0.000 2.304 77 I HA 0.324 4.494 4.170 -0.001 0.000 0.291 77 I C 1.071 177.266 176.117 0.131 0.000 1.018 77 I CA -0.113 61.159 61.300 -0.047 0.000 1.260 77 I CB 0.651 38.370 38.000 -0.469 0.000 1.390 77 I HN 0.850 nan 8.210 nan 0.000 0.475 78 A N 5.301 128.238 122.820 0.195 0.000 1.997 78 A HA 0.656 4.975 4.320 -0.001 0.000 0.212 78 A C 0.944 178.617 177.584 0.148 0.000 1.178 78 A CA 0.861 52.976 52.037 0.130 0.000 0.698 78 A CB 0.249 19.183 19.000 -0.110 0.000 0.842 78 A HN 0.818 nan 8.150 nan 0.000 0.458 79 A N -2.343 120.590 122.820 0.189 0.000 2.599 79 A HA 0.475 4.795 4.320 -0.001 0.000 0.294 79 A C -0.422 177.322 177.584 0.267 0.000 1.055 79 A CA 0.172 52.347 52.037 0.230 0.000 0.683 79 A CB 0.093 19.214 19.000 0.202 0.000 1.278 79 A HN 1.314 nan 8.150 nan 0.000 0.412 80 C N -0.044 119.441 119.300 0.308 0.000 3.254 80 C HA 0.823 5.283 4.460 -0.001 0.000 0.264 80 C C -0.227 175.004 174.990 0.402 0.000 2.396 80 C CA -0.376 58.847 59.018 0.342 0.000 1.468 80 C CB -1.335 26.653 27.740 0.414 0.000 2.871 80 C HN 0.923 nan 8.230 nan 0.000 0.480 81 R N 0.557 121.224 120.500 0.280 0.000 2.535 81 R HA 0.567 4.906 4.340 -0.001 0.000 0.274 81 R C -1.024 175.359 176.300 0.138 0.000 1.090 81 R CA -0.119 56.048 56.100 0.112 0.000 0.930 81 R CB 1.242 31.373 30.300 -0.282 0.000 1.223 81 R HN 0.561 nan 8.270 nan 0.000 0.441 82 Y N 0.356 121.028 120.300 0.620 0.000 2.659 82 Y HA -0.416 4.133 4.550 -0.001 0.000 0.461 82 Y C 1.184 177.221 175.900 0.228 0.000 1.541 82 Y CA 0.841 59.099 58.100 0.264 0.000 1.827 82 Y CB -0.672 37.813 38.460 0.042 0.000 1.831 82 Y HN 0.765 nan 8.280 nan 0.000 0.429 83 H N -0.176 118.885 119.070 -0.014 0.000 2.512 83 H HA 0.049 4.604 4.556 -0.001 0.000 0.279 83 H C -0.492 174.816 175.328 -0.033 0.000 0.999 83 H CA 1.188 57.170 56.048 -0.109 0.000 1.283 83 H CB 0.256 29.872 29.762 -0.242 0.000 1.421 83 H HN 0.385 nan 8.280 nan 0.000 0.554 84 Y N 0.000 120.466 120.300 0.277 0.000 2.660 84 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 84 Y CA 0.000 58.191 58.100 0.152 0.000 1.940 84 Y CB 0.000 38.503 38.460 0.072 0.000 1.050 84 Y HN 0.000 nan 8.280 nan 0.000 0.758