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 2od6_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXAEPKFTSF TTADFINDVD XELFIDAVEK TAPVWVKEXK SRGLLKFSXN DATA SEQUENCE RVWNKGEVFR VVXTYEYKDR ASFEANIAYL EDTFGKNPVF LQLVTTAKFT DATA SEQUENCE TSRCLVVXEV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.916 174.900 0.026 0.000 0.946 0 G CA 0.000 45.112 45.100 0.020 0.000 0.502 3 E N 2.573 122.810 120.200 0.062 0.000 2.173 3 E HA 0.521 4.870 4.350 -0.002 0.000 0.249 3 E C -2.581 174.085 176.600 0.110 0.000 0.923 3 E CA -2.041 54.407 56.400 0.080 0.000 0.754 3 E CB 0.900 30.634 29.700 0.057 0.000 1.177 3 E HN 0.471 nan 8.360 nan 0.000 0.430 4 P HA 0.188 nan 4.420 nan 0.000 0.277 4 P C -0.662 176.795 177.300 0.263 0.000 1.240 4 P CA -0.470 62.730 63.100 0.166 0.000 0.798 4 P CB 0.994 32.773 31.700 0.132 0.000 0.979 5 K N 0.891 121.417 120.400 0.209 0.000 2.380 5 K HA 0.275 4.594 4.320 -0.002 0.000 0.267 5 K C -0.262 176.562 176.600 0.374 0.000 0.990 5 K CA 0.264 56.711 56.287 0.267 0.000 0.946 5 K CB 0.091 32.692 32.500 0.167 0.000 0.937 5 K HN 0.299 nan 8.250 nan 0.000 0.491 6 F N 0.205 120.217 119.950 0.104 0.000 2.508 6 F HA 0.356 4.882 4.527 -0.001 0.000 0.325 6 F C -0.007 175.880 175.800 0.144 0.000 1.090 6 F CA -0.499 57.546 58.000 0.075 0.000 0.945 6 F CB 2.305 41.327 39.000 0.036 0.000 1.156 6 F HN 0.307 nan 8.300 nan 0.000 0.463 7 T N 1.703 116.307 114.554 0.083 0.000 2.971 7 T HA 0.475 4.824 4.350 -0.002 0.000 0.304 7 T C -0.936 173.624 174.700 -0.233 0.000 1.038 7 T CA -0.773 61.271 62.100 -0.094 0.000 1.007 7 T CB 1.583 70.291 68.868 -0.267 0.000 1.055 7 T HN 0.400 nan 8.240 nan 0.000 0.451 8 S N 1.978 117.579 115.700 -0.166 0.000 2.501 8 S HA 0.752 5.221 4.470 -0.002 0.000 0.301 8 S C -1.151 173.270 174.600 -0.297 0.000 1.096 8 S CA -0.695 57.460 58.200 -0.074 0.000 1.063 8 S CB 0.545 63.903 63.200 0.262 0.000 1.042 8 S HN 0.535 nan 8.310 nan 0.000 0.494 9 F N 1.244 121.305 119.950 0.186 0.000 2.445 9 F HA 0.364 4.890 4.527 -0.001 0.000 0.348 9 F C 0.575 176.478 175.800 0.172 0.000 1.125 9 F CA -0.622 57.465 58.000 0.145 0.000 0.983 9 F CB 1.461 40.497 39.000 0.060 0.000 1.198 9 F HN 0.305 nan 8.300 nan 0.000 0.436 10 T N 1.932 116.710 114.554 0.374 0.000 2.795 10 T HA 0.414 4.763 4.350 -0.002 0.000 0.282 10 T C -0.021 174.837 174.700 0.264 0.000 0.980 10 T CA -0.476 61.824 62.100 0.333 0.000 1.012 10 T CB 1.092 70.216 68.868 0.426 0.000 0.936 10 T HN 0.415 nan 8.240 nan 0.000 0.457 11 T N 3.058 117.719 114.554 0.178 0.000 2.771 11 T HA 0.633 4.982 4.350 -0.002 0.000 0.281 11 T C -0.203 174.476 174.700 -0.036 0.000 0.982 11 T CA -0.604 61.538 62.100 0.069 0.000 0.978 11 T CB 1.050 69.925 68.868 0.013 0.000 0.930 11 T HN 0.689 nan 8.240 nan 0.000 0.447 12 A N 3.468 126.196 122.820 -0.153 0.000 2.304 12 A HA 0.687 5.005 4.320 -0.002 0.000 0.314 12 A C -0.727 176.415 177.584 -0.736 0.000 1.187 12 A CA -0.752 50.911 52.037 -0.624 0.000 0.810 12 A CB 0.635 19.307 19.000 -0.547 0.000 1.183 12 A HN 0.762 nan 8.150 nan 0.000 0.487 13 D N 0.721 120.554 120.400 -0.944 0.000 2.350 13 D HA 0.736 5.375 4.640 -0.002 0.000 0.245 13 D C -0.982 174.763 176.300 -0.926 0.000 1.036 13 D CA 0.278 53.889 54.000 -0.649 0.000 0.848 13 D CB 1.301 41.895 40.800 -0.344 0.000 1.307 13 D HN 0.362 nan 8.370 nan 0.000 0.469 14 F N 0.814 120.723 119.950 -0.068 0.000 2.603 14 F HA 0.437 4.963 4.527 -0.002 0.000 0.317 14 F C 1.191 177.024 175.800 0.054 0.000 1.066 14 F CA -0.895 57.073 58.000 -0.053 0.000 0.941 14 F CB 1.100 40.067 39.000 -0.055 0.000 1.291 14 F HN 0.278 nan 8.300 nan 0.000 0.472 15 I N 0.870 121.544 120.570 0.173 0.000 2.676 15 I HA -0.152 4.017 4.170 -0.002 0.000 0.259 15 I C -0.260 175.855 176.117 -0.004 0.000 1.194 15 I CA 0.944 62.307 61.300 0.105 0.000 1.473 15 I CB -0.459 37.566 38.000 0.041 0.000 1.096 15 I HN 0.752 nan 8.210 nan 0.000 0.443 16 N N -2.521 115.988 118.700 -0.318 0.000 3.185 16 N HA -0.000 4.739 4.740 -0.002 0.000 0.238 16 N C -0.151 174.704 175.510 -1.091 0.000 1.451 16 N CA -0.634 51.849 53.050 -0.946 0.000 0.888 16 N CB 0.478 38.720 38.487 -0.409 0.000 1.413 16 N HN -0.234 nan 8.380 nan 0.000 0.511 17 D N -0.333 119.349 120.400 -1.197 0.000 2.123 17 D HA -0.103 4.536 4.640 -0.002 0.000 0.196 17 D C 1.401 177.529 176.300 -0.287 0.000 0.992 17 D CA 1.589 55.260 54.000 -0.549 0.000 0.833 17 D CB 0.073 40.712 40.800 -0.268 0.000 0.954 17 D HN 0.340 nan 8.370 nan 0.000 0.455 18 V N 0.658 120.427 119.914 -0.241 0.000 2.252 18 V HA -0.205 3.914 4.120 -0.002 0.000 0.249 18 V C 0.910 176.916 176.094 -0.148 0.000 1.056 18 V CA 1.637 63.850 62.300 -0.145 0.000 1.022 18 V CB -0.540 31.220 31.823 -0.105 0.000 0.641 18 V HN 0.295 nan 8.190 nan 0.000 0.445 22 L N 0.966 122.154 121.223 -0.058 0.000 2.093 22 L HA -0.057 4.281 4.340 -0.002 0.000 0.208 22 L C 2.318 179.213 176.870 0.042 0.000 1.085 22 L CA 1.353 56.192 54.840 -0.002 0.000 0.755 22 L CB -0.248 41.818 42.059 0.011 0.000 0.904 22 L HN 0.099 nan 8.230 nan 0.000 0.435 23 F N 0.514 120.391 119.950 -0.122 0.000 2.113 23 F HA -0.192 4.334 4.527 -0.001 0.000 0.297 23 F C 2.224 178.045 175.800 0.036 0.000 1.103 23 F CA 1.405 59.393 58.000 -0.020 0.000 1.248 23 F CB -0.088 38.865 39.000 -0.079 0.000 0.999 23 F HN -0.140 nan 8.300 nan 0.000 0.475 24 I N 0.706 121.336 120.570 0.100 0.000 2.208 24 I HA -0.331 3.838 4.170 -0.002 0.000 0.245 24 I C 2.136 178.255 176.117 0.003 0.000 1.097 24 I CA 2.081 63.425 61.300 0.074 0.000 1.363 24 I CB -0.621 37.447 38.000 0.113 0.000 1.051 24 I HN 0.172 nan 8.210 nan 0.000 0.413 25 D N 0.324 120.722 120.400 -0.004 0.000 2.097 25 D HA -0.174 4.465 4.640 -0.002 0.000 0.195 25 D C 2.237 178.526 176.300 -0.019 0.000 0.989 25 D CA 1.501 55.501 54.000 -0.001 0.000 0.827 25 D CB -0.074 40.727 40.800 0.002 0.000 0.966 25 D HN 0.301 nan 8.370 nan 0.000 0.456 26 A N -0.144 122.639 122.820 -0.062 0.000 1.908 26 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 26 A C 2.516 180.061 177.584 -0.065 0.000 1.181 26 A CA 1.847 53.840 52.037 -0.073 0.000 0.627 26 A CB -0.893 18.041 19.000 -0.110 0.000 0.818 26 A HN 0.226 nan 8.150 nan 0.000 0.445 27 V N -0.151 119.669 119.914 -0.157 0.000 2.358 27 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 27 V C 2.386 178.604 176.094 0.207 0.000 1.047 27 V CA 2.189 64.474 62.300 -0.025 0.000 1.035 27 V CB -0.826 30.904 31.823 -0.155 0.000 0.658 27 V HN 0.637 nan 8.190 nan 0.000 0.452 28 E N 0.028 120.293 120.200 0.108 0.000 2.077 28 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 28 E C 2.281 178.907 176.600 0.043 0.000 0.989 28 E CA 1.142 57.595 56.400 0.089 0.000 0.800 28 E CB -0.132 29.607 29.700 0.064 0.000 0.746 28 E HN 0.539 nan 8.360 nan 0.000 0.452 29 K N 0.027 120.451 120.400 0.040 0.000 2.155 29 K HA -0.066 4.252 4.320 -0.002 0.000 0.203 29 K C 2.107 178.721 176.600 0.023 0.000 1.052 29 K CA 1.546 57.844 56.287 0.019 0.000 0.948 29 K CB 0.041 32.551 32.500 0.016 0.000 0.728 29 K HN 0.200 nan 8.250 nan 0.000 0.448 30 T N -2.382 112.227 114.554 0.092 0.000 3.107 30 T HA 0.248 4.597 4.350 -0.002 0.000 0.249 30 T C 1.819 176.506 174.700 -0.022 0.000 1.096 30 T CA 0.353 62.535 62.100 0.136 0.000 1.012 30 T CB 0.367 69.392 68.868 0.260 0.000 0.977 30 T HN 0.066 nan 8.240 nan 0.000 0.527 31 A N 2.967 125.638 122.820 -0.249 0.000 1.940 31 A HA 0.079 4.398 4.320 -0.002 0.000 0.219 31 A C 0.169 177.319 177.584 -0.724 0.000 1.176 31 A CA 1.088 52.548 52.037 -0.961 0.000 0.631 31 A CB -1.588 17.037 19.000 -0.625 0.000 0.814 31 A HN 0.467 nan 8.150 nan 0.000 0.446 32 P HA -0.102 nan 4.420 nan 0.000 0.219 32 P C 1.488 178.672 177.300 -0.193 0.000 1.146 32 P CA 1.230 64.188 63.100 -0.237 0.000 0.808 32 P CB -0.041 31.579 31.700 -0.133 0.000 0.779 33 V N -0.120 119.704 119.914 -0.150 0.000 2.283 33 V HA -0.121 3.998 4.120 -0.002 0.000 0.239 33 V C 2.339 178.435 176.094 0.003 0.000 1.035 33 V CA 1.734 64.020 62.300 -0.023 0.000 1.018 33 V CB -1.615 30.260 31.823 0.086 0.000 0.658 33 V HN 0.245 nan 8.190 nan 0.000 0.459 34 W N 0.139 121.456 121.300 0.028 0.000 2.436 34 W HA 0.016 4.675 4.660 -0.002 0.000 0.284 34 W C 1.748 178.256 176.519 -0.018 0.000 1.225 34 W CA 1.038 58.428 57.345 0.076 0.000 1.271 34 W CB -1.298 28.225 29.460 0.104 0.000 1.114 34 W HN 0.128 nan 8.180 nan 0.000 0.559 35 V N 2.154 121.731 119.914 -0.560 0.000 2.307 35 V HA -0.301 3.818 4.120 -0.002 0.000 0.245 35 V C 2.764 178.748 176.094 -0.184 0.000 1.045 35 V CA 2.539 64.562 62.300 -0.461 0.000 1.024 35 V CB -1.096 30.301 31.823 -0.710 0.000 0.651 35 V HN 0.094 nan 8.190 nan 0.000 0.449 36 K N -0.058 120.225 120.400 -0.195 0.000 2.063 36 K HA -0.160 4.159 4.320 -0.002 0.000 0.208 36 K C 1.197 177.720 176.600 -0.129 0.000 1.048 36 K CA 1.154 57.362 56.287 -0.131 0.000 0.928 36 K CB 0.011 32.441 32.500 -0.116 0.000 0.713 36 K HN 0.445 nan 8.250 nan 0.000 0.442 40 S N 1.431 117.104 115.700 -0.045 0.000 2.474 40 S HA -0.056 4.413 4.470 -0.002 0.000 0.235 40 S C 1.518 176.094 174.600 -0.039 0.000 0.997 40 S CA 0.713 58.884 58.200 -0.048 0.000 0.949 40 S CB -0.131 63.024 63.200 -0.075 0.000 0.766 40 S HN 0.216 nan 8.310 nan 0.000 0.517 41 R N 0.292 120.770 120.500 -0.036 0.000 2.393 41 R HA 0.347 4.686 4.340 -0.002 0.000 0.244 41 R C 1.225 177.550 176.300 0.042 0.000 0.920 41 R CA 0.392 56.483 56.100 -0.016 0.000 1.076 41 R CB 0.389 30.661 30.300 -0.046 0.000 1.119 41 R HN 0.542 nan 8.270 nan 0.000 0.524 42 G N 1.189 110.034 108.800 0.074 0.000 2.148 42 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.203 42 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.203 42 G C -0.209 174.826 174.900 0.225 0.000 0.993 42 G CA -0.541 44.633 45.100 0.123 0.000 0.661 42 G HN 0.188 nan 8.290 nan 0.000 0.518 43 L N 1.216 122.591 121.223 0.253 0.000 2.513 43 L HA 0.496 4.835 4.340 -0.002 0.000 0.272 43 L C 1.576 178.520 176.870 0.122 0.000 1.187 43 L CA 0.322 55.294 54.840 0.221 0.000 0.895 43 L CB 0.457 42.653 42.059 0.228 0.000 1.147 43 L HN 0.181 nan 8.230 nan 0.000 0.483 44 L N 3.757 125.030 121.223 0.083 0.000 2.202 44 L HA 0.207 4.545 4.340 -0.002 0.000 0.205 44 L C 0.745 177.645 176.870 0.050 0.000 1.083 44 L CA 0.433 55.310 54.840 0.062 0.000 0.790 44 L CB -0.134 41.960 42.059 0.059 0.000 0.942 44 L HN 0.634 nan 8.230 nan 0.000 0.452 45 K N -0.656 119.769 120.400 0.042 0.000 2.562 45 K HA 0.292 4.611 4.320 -0.002 0.000 0.267 45 K C -1.979 174.671 176.600 0.083 0.000 0.938 45 K CA -0.621 55.699 56.287 0.055 0.000 0.840 45 K CB 2.274 34.783 32.500 0.016 0.000 1.390 45 K HN -0.210 nan 8.250 nan 0.000 0.428 46 F N 2.067 121.997 119.950 -0.034 0.000 2.546 46 F HA 0.668 5.194 4.527 -0.002 0.000 0.320 46 F C -0.749 175.017 175.800 -0.056 0.000 1.076 46 F CA -0.054 57.894 58.000 -0.086 0.000 0.928 46 F CB 1.887 40.931 39.000 0.073 0.000 1.189 46 F HN 0.635 nan 8.300 nan 0.000 0.465 50 R N 1.261 121.838 120.500 0.127 0.000 2.265 50 R HA 0.440 4.779 4.340 -0.002 0.000 0.314 50 R C -1.077 175.299 176.300 0.127 0.000 1.053 50 R CA -0.272 55.918 56.100 0.150 0.000 0.931 50 R CB 0.627 31.035 30.300 0.180 0.000 1.024 50 R HN 0.295 nan 8.270 nan 0.000 0.457 51 V N 7.606 127.556 119.914 0.059 0.000 2.432 51 V HA 0.167 4.286 4.120 -0.002 0.000 0.271 51 V C 0.594 176.684 176.094 -0.007 0.000 1.046 51 V CA -0.257 62.002 62.300 -0.070 0.000 0.945 51 V CB 0.862 32.625 31.823 -0.100 0.000 0.992 51 V HN 0.975 nan 8.190 nan 0.000 0.471 52 W N 4.975 126.263 121.300 -0.019 0.000 3.103 52 W HA 0.178 4.837 4.660 -0.002 0.000 0.325 52 W C 0.786 177.281 176.519 -0.041 0.000 1.170 52 W CA 0.082 57.410 57.345 -0.028 0.000 1.712 52 W CB -0.195 29.257 29.460 -0.013 0.000 1.068 52 W HN 0.717 nan 8.180 nan 0.000 0.592 53 N N 1.402 119.962 118.700 -0.234 0.000 2.251 53 N HA -0.002 4.737 4.740 -0.002 0.000 0.217 53 N C 0.495 175.931 175.510 -0.124 0.000 1.124 53 N CA -0.017 52.924 53.050 -0.181 0.000 0.843 53 N CB -0.104 38.090 38.487 -0.488 0.000 1.024 53 N HN -0.067 nan 8.380 nan 0.000 0.501 54 K N 0.698 121.035 120.400 -0.105 0.000 2.514 54 K HA 0.282 4.601 4.320 -0.002 0.000 0.207 54 K C 0.879 177.427 176.600 -0.086 0.000 1.035 54 K CA 0.177 56.404 56.287 -0.100 0.000 1.113 54 K CB 0.633 33.063 32.500 -0.117 0.000 0.846 54 K HN 0.378 nan 8.250 nan 0.000 0.491 55 G N 2.290 111.056 108.800 -0.057 0.000 2.509 55 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.259 55 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.259 55 G C -0.257 174.569 174.900 -0.123 0.000 1.169 55 G CA -0.090 44.974 45.100 -0.060 0.000 0.953 55 G HN 0.337 nan 8.290 nan 0.000 0.563 56 E N 0.787 120.899 120.200 -0.146 0.000 2.261 56 E HA 0.443 4.792 4.350 -0.002 0.000 0.308 56 E C 0.463 176.803 176.600 -0.432 0.000 1.400 56 E CA 0.038 56.289 56.400 -0.248 0.000 1.542 56 E CB -0.350 29.278 29.700 -0.120 0.000 1.369 56 E HN 1.026 nan 8.360 nan 0.000 0.493 57 V N -1.151 118.444 119.914 -0.531 0.000 3.001 57 V HA 0.627 4.746 4.120 -0.002 0.000 0.314 57 V C -0.813 174.813 176.094 -0.780 0.000 1.099 57 V CA -1.060 60.924 62.300 -0.528 0.000 0.989 57 V CB 1.343 33.040 31.823 -0.211 0.000 1.040 57 V HN 0.130 nan 8.190 nan 0.000 0.434 58 F N 2.478 122.470 119.950 0.071 0.000 2.347 58 F HA 0.847 5.373 4.527 -0.001 0.000 0.366 58 F C 0.301 176.216 175.800 0.191 0.000 1.107 58 F CA -0.409 57.669 58.000 0.131 0.000 1.058 58 F CB 1.192 40.284 39.000 0.155 0.000 1.236 58 F HN 0.696 nan 8.300 nan 0.000 0.456 59 R N 2.450 123.103 120.500 0.254 0.000 2.561 59 R HA 0.730 5.068 4.340 -0.002 0.000 0.266 59 R C -2.041 174.360 176.300 0.168 0.000 1.091 59 R CA -0.733 55.466 56.100 0.165 0.000 0.927 59 R CB 2.060 32.371 30.300 0.018 0.000 1.240 59 R HN 0.482 nan 8.270 nan 0.000 0.449 60 V N 0.942 120.969 119.914 0.189 0.000 2.769 60 V HA 0.800 4.918 4.120 -0.002 0.000 0.312 60 V C -0.560 175.610 176.094 0.126 0.000 1.061 60 V CA -0.637 61.770 62.300 0.179 0.000 0.931 60 V CB 1.875 33.869 31.823 0.284 0.000 1.010 60 V HN 0.465 nan 8.190 nan 0.000 0.433 64 Y N 1.140 121.302 120.300 -0.230 0.000 2.345 64 Y HA 0.566 5.115 4.550 -0.002 0.000 0.331 64 Y C 0.512 176.088 175.900 -0.539 0.000 0.959 64 Y CA -0.773 57.148 58.100 -0.299 0.000 1.204 64 Y CB 1.718 40.022 38.460 -0.260 0.000 1.135 64 Y HN 0.673 nan 8.280 nan 0.000 0.477 65 E N 3.676 123.689 120.200 -0.312 0.000 2.081 65 E HA 0.292 4.641 4.350 -0.002 0.000 0.276 65 E C -1.344 175.144 176.600 -0.188 0.000 0.950 65 E CA -0.605 55.672 56.400 -0.205 0.000 0.776 65 E CB 0.932 30.584 29.700 -0.080 0.000 1.094 65 E HN 0.500 nan 8.360 nan 0.000 0.402 66 Y N 1.201 121.610 120.300 0.182 0.000 2.419 66 Y HA 0.194 4.743 4.550 -0.002 0.000 0.328 66 Y C 1.504 177.492 175.900 0.147 0.000 1.162 66 Y CA -0.795 57.415 58.100 0.183 0.000 1.174 66 Y CB 1.003 39.608 38.460 0.243 0.000 1.228 66 Y HN 0.381 nan 8.280 nan 0.000 0.473 67 K N 0.161 120.728 120.400 0.279 0.000 2.097 67 K HA -0.138 4.181 4.320 -0.002 0.000 0.206 67 K C -0.734 175.965 176.600 0.165 0.000 1.049 67 K CA 2.049 58.439 56.287 0.171 0.000 0.933 67 K CB 0.068 32.640 32.500 0.119 0.000 0.717 67 K HN 0.975 nan 8.250 nan 0.000 0.442 68 D N -3.930 116.562 120.400 0.153 0.000 2.827 68 D HA -0.002 4.637 4.640 -0.002 0.000 0.336 68 D C 0.112 176.250 176.300 -0.270 0.000 1.374 68 D CA -0.748 53.278 54.000 0.043 0.000 0.794 68 D CB 0.303 41.110 40.800 0.011 0.000 1.364 68 D HN -0.132 nan 8.370 nan 0.000 0.464 69 R N -0.222 119.892 120.500 -0.643 0.000 2.083 69 R HA -0.081 4.258 4.340 -0.002 0.000 0.237 69 R C 1.919 177.956 176.300 -0.438 0.000 1.137 69 R CA 2.086 57.527 56.100 -1.097 0.000 0.951 69 R CB -0.641 29.201 30.300 -0.763 0.000 0.851 69 R HN 0.516 nan 8.270 nan 0.000 0.434 70 A N -0.089 122.584 122.820 -0.245 0.000 1.933 70 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 70 A C 2.170 179.663 177.584 -0.153 0.000 1.175 70 A CA 1.887 53.831 52.037 -0.156 0.000 0.628 70 A CB -0.394 18.550 19.000 -0.094 0.000 0.814 70 A HN 0.434 nan 8.150 nan 0.000 0.444 71 S N -0.990 114.638 115.700 -0.120 0.000 2.371 71 S HA -0.077 4.392 4.470 -0.002 0.000 0.224 71 S C 1.642 176.108 174.600 -0.224 0.000 1.029 71 S CA 1.198 59.355 58.200 -0.072 0.000 0.978 71 S CB -0.536 62.704 63.200 0.068 0.000 0.833 71 S HN 0.685 nan 8.310 nan 0.000 0.466 72 F N 2.768 122.397 119.950 -0.535 0.000 2.065 72 F HA -0.175 4.351 4.527 -0.002 0.000 0.298 72 F C 2.077 177.546 175.800 -0.552 0.000 1.112 72 F CA 1.767 59.193 58.000 -0.956 0.000 1.212 72 F CB -0.583 37.994 39.000 -0.704 0.000 0.975 72 F HN 0.176 nan 8.300 nan 0.000 0.476 73 E N 0.356 120.160 120.200 -0.661 0.000 2.077 73 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 73 E C 2.379 178.724 176.600 -0.425 0.000 0.989 73 E CA 1.066 57.103 56.400 -0.606 0.000 0.800 73 E CB -0.474 29.059 29.700 -0.278 0.000 0.746 73 E HN 0.543 nan 8.360 nan 0.000 0.452 74 A N 1.494 124.142 122.820 -0.287 0.000 1.969 74 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 74 A C 1.889 179.394 177.584 -0.132 0.000 1.169 74 A CA 1.175 53.113 52.037 -0.164 0.000 0.635 74 A CB -0.306 18.633 19.000 -0.102 0.000 0.810 74 A HN 0.140 nan 8.150 nan 0.000 0.445 75 N N 0.039 118.617 118.700 -0.204 0.000 2.171 75 N HA -0.085 4.654 4.740 -0.002 0.000 0.184 75 N C 1.582 177.022 175.510 -0.117 0.000 1.021 75 N CA 1.257 54.264 53.050 -0.072 0.000 0.854 75 N CB -0.253 38.246 38.487 0.020 0.000 0.994 75 N HN 0.301 nan 8.380 nan 0.000 0.426 76 I N 1.854 122.188 120.570 -0.393 0.000 2.208 76 I HA -0.185 3.983 4.170 -0.002 0.000 0.245 76 I C 2.434 178.420 176.117 -0.219 0.000 1.097 76 I CA 0.540 61.624 61.300 -0.360 0.000 1.363 76 I CB -1.611 36.036 38.000 -0.589 0.000 1.051 76 I HN 0.000 nan 8.210 nan 0.000 0.413 77 A N 0.147 122.851 122.820 -0.192 0.000 1.883 77 A HA -0.294 4.025 4.320 -0.002 0.000 0.217 77 A C 2.419 179.970 177.584 -0.055 0.000 1.186 77 A CA 1.841 53.810 52.037 -0.113 0.000 0.624 77 A CB -1.263 17.681 19.000 -0.093 0.000 0.822 77 A HN 0.485 nan 8.150 nan 0.000 0.444 78 Y N 0.490 120.723 120.300 -0.111 0.000 2.145 78 Y HA -0.164 4.385 4.550 -0.002 0.000 0.286 78 Y C 1.911 177.771 175.900 -0.067 0.000 1.145 78 Y CA 1.909 59.969 58.100 -0.066 0.000 1.148 78 Y CB -0.361 38.078 38.460 -0.035 0.000 0.981 78 Y HN 0.206 nan 8.280 nan 0.000 0.507 79 L N -0.463 120.608 121.223 -0.253 0.000 2.056 79 L HA -0.167 4.172 4.340 -0.002 0.000 0.207 79 L C 2.516 179.205 176.870 -0.301 0.000 1.078 79 L CA 1.602 56.228 54.840 -0.358 0.000 0.749 79 L CB -0.747 41.197 42.059 -0.192 0.000 0.901 79 L HN 0.076 nan 8.230 nan 0.000 0.433 80 E N -0.643 119.428 120.200 -0.214 0.000 2.106 80 E HA -0.239 4.110 4.350 -0.002 0.000 0.192 80 E C 1.773 178.274 176.600 -0.164 0.000 0.984 80 E CA 1.064 57.364 56.400 -0.168 0.000 0.806 80 E CB -0.420 29.202 29.700 -0.131 0.000 0.750 80 E HN 0.507 nan 8.360 nan 0.000 0.458 81 D N -0.336 119.957 120.400 -0.178 0.000 2.092 81 D HA -0.127 4.512 4.640 -0.002 0.000 0.193 81 D C 2.029 178.217 176.300 -0.186 0.000 0.994 81 D CA 1.928 55.835 54.000 -0.154 0.000 0.828 81 D CB 0.009 40.730 40.800 -0.132 0.000 0.963 81 D HN 0.317 nan 8.370 nan 0.000 0.450 82 T N -0.546 113.820 114.554 -0.314 0.000 2.673 82 T HA -0.074 4.275 4.350 -0.002 0.000 0.248 82 T C 1.977 176.548 174.700 -0.214 0.000 1.080 82 T CA 1.670 63.582 62.100 -0.313 0.000 1.203 82 T CB -1.068 67.437 68.868 -0.605 0.000 0.893 82 T HN 0.259 nan 8.240 nan 0.000 0.404 83 F N 1.494 121.301 119.950 -0.238 0.000 2.293 83 F HA 0.302 4.828 4.527 -0.002 0.000 0.300 83 F C 2.722 178.446 175.800 -0.127 0.000 1.086 83 F CA 1.133 59.035 58.000 -0.162 0.000 1.375 83 F CB -1.692 37.201 39.000 -0.178 0.000 1.045 83 F HN 0.420 nan 8.300 nan 0.000 0.516 84 G N -0.408 108.309 108.800 -0.139 0.000 2.404 84 G HA2 0.073 4.032 3.960 -0.002 0.000 0.215 84 G HA3 0.073 4.032 3.960 -0.002 0.000 0.215 84 G C 1.702 176.555 174.900 -0.080 0.000 1.174 84 G CA 1.385 46.423 45.100 -0.104 0.000 0.780 84 G HN 0.896 nan 8.290 nan 0.000 0.537 85 K N -0.032 120.317 120.400 -0.086 0.000 2.410 85 K HA 0.334 4.653 4.320 -0.002 0.000 0.200 85 K C 0.525 177.092 176.600 -0.055 0.000 1.023 85 K CA -0.003 56.246 56.287 -0.063 0.000 1.149 85 K CB -0.433 32.030 32.500 -0.061 0.000 0.859 85 K HN 0.464 nan 8.250 nan 0.000 0.514 86 N N 2.144 120.807 118.700 -0.062 0.000 2.918 86 N HA 0.214 4.953 4.740 -0.002 0.000 0.270 86 N C -3.093 172.395 175.510 -0.036 0.000 1.536 86 N CA -1.372 51.653 53.050 -0.043 0.000 0.877 86 N CB 1.961 40.422 38.487 -0.043 0.000 1.190 86 N HN 0.217 nan 8.380 nan 0.000 0.492 87 P HA 0.406 nan 4.420 nan 0.000 0.301 87 P C 0.983 178.282 177.300 -0.003 0.000 1.337 87 P CA -0.048 63.044 63.100 -0.014 0.000 0.889 87 P CB 1.670 33.362 31.700 -0.014 0.000 1.050 88 V N 1.443 121.361 119.914 0.007 0.000 0.678 88 V HA -0.501 3.618 4.120 -0.002 0.000 0.092 88 V C 2.061 178.168 176.094 0.021 0.000 0.982 88 V CA 3.823 66.131 62.300 0.013 0.000 3.140 88 V CB -2.770 29.061 31.823 0.013 0.000 0.304 88 V HN 0.404 nan 8.190 nan 0.000 0.269 89 F N 0.692 120.646 119.950 0.008 0.000 2.115 89 F HA -0.049 4.477 4.527 -0.002 0.000 0.300 89 F C 2.434 178.255 175.800 0.035 0.000 1.092 89 F CA 3.619 61.627 58.000 0.013 0.000 1.245 89 F CB -0.932 38.050 39.000 -0.030 0.000 0.995 89 F HN 0.753 nan 8.300 nan 0.000 0.481 90 L N -0.563 120.670 121.223 0.015 0.000 1.989 90 L HA -0.286 4.053 4.340 -0.002 0.000 0.211 90 L C 2.736 179.643 176.870 0.062 0.000 1.071 90 L CA 2.095 56.950 54.840 0.025 0.000 0.749 90 L CB -1.033 41.030 42.059 0.007 0.000 0.890 90 L HN 0.526 nan 8.230 nan 0.000 0.431 91 Q N 0.223 120.058 119.800 0.057 0.000 2.112 91 Q HA -0.252 4.087 4.340 -0.002 0.000 0.206 91 Q C 2.244 178.310 176.000 0.110 0.000 0.987 91 Q CA 2.775 58.621 55.803 0.071 0.000 0.858 91 Q CB -0.585 28.186 28.738 0.054 0.000 0.905 91 Q HN 0.467 nan 8.270 nan 0.000 0.420 92 L N -0.210 121.093 121.223 0.132 0.000 1.970 92 L HA -0.070 4.268 4.340 -0.002 0.000 0.212 92 L C 2.561 179.609 176.870 0.297 0.000 1.071 92 L CA 2.546 57.508 54.840 0.205 0.000 0.751 92 L CB -2.440 39.749 42.059 0.218 0.000 0.889 92 L HN 0.522 nan 8.230 nan 0.000 0.432 93 V N -4.049 116.060 119.914 0.324 0.000 3.488 93 V HA -0.144 3.975 4.120 -0.002 0.000 0.273 93 V C 2.074 178.357 176.094 0.315 0.000 1.209 93 V CA 1.950 64.518 62.300 0.446 0.000 1.179 93 V CB -1.999 30.022 31.823 0.329 0.000 0.842 93 V HN 0.705 nan 8.190 nan 0.000 0.515 94 T N -0.316 114.355 114.554 0.196 0.000 3.023 94 T HA -0.076 4.273 4.350 -0.002 0.000 0.266 94 T C 1.677 176.431 174.700 0.090 0.000 1.093 94 T CA 1.944 64.119 62.100 0.125 0.000 1.129 94 T CB -0.101 68.821 68.868 0.089 0.000 0.899 94 T HN 0.713 nan 8.240 nan 0.000 0.491 95 T N 0.426 115.036 114.554 0.093 0.000 2.990 95 T HA 0.570 4.919 4.350 -0.002 0.000 0.249 95 T C 0.764 175.442 174.700 -0.037 0.000 1.039 95 T CA 0.371 62.498 62.100 0.046 0.000 1.036 95 T CB -0.217 68.691 68.868 0.068 0.000 0.994 95 T HN 0.353 nan 8.240 nan 0.000 0.489 96 A N 1.779 124.540 122.820 -0.099 0.000 2.466 96 A HA 0.459 4.778 4.320 -0.002 0.000 0.238 96 A C -0.104 177.164 177.584 -0.526 0.000 1.074 96 A CA 0.157 51.852 52.037 -0.569 0.000 0.774 96 A CB 0.214 18.608 19.000 -1.010 0.000 1.015 96 A HN 0.526 nan 8.150 nan 0.000 0.498 97 K N 0.489 120.454 120.400 -0.723 0.000 2.292 97 K HA 0.577 4.896 4.320 -0.002 0.000 0.257 97 K C -1.780 174.451 176.600 -0.615 0.000 0.940 97 K CA -0.004 56.029 56.287 -0.425 0.000 0.811 97 K CB 1.642 33.981 32.500 -0.269 0.000 1.120 97 K HN 0.532 nan 8.250 nan 0.000 0.428 98 F N 0.382 120.244 119.950 -0.146 0.000 2.532 98 F HA 0.403 4.929 4.527 -0.002 0.000 0.321 98 F C 0.178 175.947 175.800 -0.051 0.000 1.089 98 F CA -0.607 57.326 58.000 -0.111 0.000 0.926 98 F CB 2.495 41.455 39.000 -0.068 0.000 1.168 98 F HN 0.280 nan 8.300 nan 0.000 0.459 99 T N 0.945 115.586 114.554 0.146 0.000 2.893 99 T HA 0.590 4.939 4.350 -0.002 0.000 0.293 99 T C -0.811 173.976 174.700 0.146 0.000 1.027 99 T CA -0.781 61.385 62.100 0.111 0.000 0.988 99 T CB 1.893 70.790 68.868 0.048 0.000 1.043 99 T HN 0.463 nan 8.240 nan 0.000 0.461 100 T N 2.035 116.672 114.554 0.138 0.000 2.824 100 T HA 0.529 4.878 4.350 -0.002 0.000 0.282 100 T C -0.372 174.416 174.700 0.147 0.000 0.993 100 T CA -0.637 61.563 62.100 0.166 0.000 0.967 100 T CB 1.408 70.374 68.868 0.163 0.000 0.960 100 T HN 0.425 nan 8.240 nan 0.000 0.441 101 S N 2.875 118.692 115.700 0.196 0.000 2.448 101 S HA 0.392 4.861 4.470 -0.002 0.000 0.320 101 S C 0.044 174.760 174.600 0.193 0.000 1.071 101 S CA -0.816 57.491 58.200 0.179 0.000 1.113 101 S CB 0.477 63.785 63.200 0.179 0.000 0.972 101 S HN 0.433 nan 8.310 nan 0.000 0.465 102 R N 1.743 122.289 120.500 0.077 0.000 2.312 102 R HA 0.612 4.951 4.340 -0.002 0.000 0.311 102 R C -0.840 175.391 176.300 -0.114 0.000 1.004 102 R CA -0.388 55.690 56.100 -0.037 0.000 0.902 102 R CB 0.767 31.003 30.300 -0.106 0.000 1.073 102 R HN 0.522 nan 8.270 nan 0.000 0.457 103 C N 2.926 122.112 119.300 -0.190 0.000 2.971 103 C HA 0.582 5.041 4.460 -0.002 0.000 0.310 103 C C -0.414 174.263 174.990 -0.522 0.000 1.285 103 C CA -0.978 57.905 59.018 -0.224 0.000 1.593 103 C CB 1.429 29.180 27.740 0.017 0.000 2.076 103 C HN 0.675 nan 8.230 nan 0.000 0.472 104 L N 1.344 122.275 121.223 -0.486 0.000 2.325 104 L HA 0.607 4.946 4.340 -0.002 0.000 0.278 104 L C -0.442 176.322 176.870 -0.178 0.000 1.023 104 L CA -0.671 53.881 54.840 -0.480 0.000 0.811 104 L CB 0.927 42.761 42.059 -0.376 0.000 1.249 104 L HN 0.353 nan 8.230 nan 0.000 0.431 105 V N 3.475 123.339 119.914 -0.083 0.000 2.470 105 V HA 0.119 4.238 4.120 -0.002 0.000 0.276 105 V C 0.673 176.763 176.094 -0.006 0.000 1.040 105 V CA -0.258 62.038 62.300 -0.007 0.000 1.008 105 V CB 1.216 33.060 31.823 0.035 0.000 0.990 105 V HN 0.458 nan 8.190 nan 0.000 0.477 109 V N 0.000 119.927 119.914 0.021 0.000 2.409 109 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 109 V CA 0.000 62.311 62.300 0.018 0.000 1.235 109 V CB 0.000 31.831 31.823 0.014 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556