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 2tgi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALDAAYcFRN VQDNccLRPL YIDFKRDLGW KWIHEPKGYN ANFcAGAcPY DATA SEQUENCE LWSSDTQHSR VLSLYNTINP EASASPCcVS QDLEPLTILY YIGKTPKIEQ DATA SEQUENCE LSNMIVKScK cS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.497 177.584 -0.145 0.000 1.274 1 A CA 0.000 51.930 52.037 -0.178 0.000 0.836 1 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 2 L N 2.616 123.790 121.223 -0.081 0.000 2.422 2 L HA 0.336 4.676 4.340 0.000 0.000 0.256 2 L C -0.271 176.628 176.870 0.047 0.000 1.202 2 L CA -0.334 54.540 54.840 0.057 0.000 1.119 2 L CB -0.884 41.224 42.059 0.081 0.000 1.383 2 L HN 0.820 nan 8.230 nan 0.000 0.411 3 D N 0.407 120.821 120.400 0.024 0.000 2.712 3 D HA 0.386 5.026 4.640 0.000 0.000 0.252 3 D C 1.004 177.168 176.300 -0.228 0.000 1.123 3 D CA -0.311 53.635 54.000 -0.089 0.000 1.109 3 D CB 0.916 41.657 40.800 -0.099 0.000 1.313 3 D HN 0.008 nan 8.370 nan 0.000 0.629 4 A N -0.100 122.423 122.820 -0.495 0.000 1.908 4 A HA 0.046 4.366 4.320 0.000 0.000 0.218 4 A C 2.154 179.462 177.584 -0.461 0.000 1.181 4 A CA 2.922 54.359 52.037 -1.001 0.000 0.627 4 A CB -1.438 16.910 19.000 -1.086 0.000 0.818 4 A HN 0.692 nan 8.150 nan 0.000 0.445 5 A N -1.652 121.038 122.820 -0.215 0.000 1.908 5 A HA -0.132 4.188 4.320 0.000 0.000 0.218 5 A C 2.194 179.795 177.584 0.028 0.000 1.181 5 A CA 1.817 53.814 52.037 -0.067 0.000 0.627 5 A CB -0.740 18.238 19.000 -0.038 0.000 0.818 5 A HN 0.736 nan 8.150 nan 0.000 0.445 6 Y N -0.474 119.777 120.300 -0.082 0.000 2.269 6 Y HA -0.119 4.431 4.550 0.000 0.000 0.294 6 Y C 2.401 178.315 175.900 0.024 0.000 1.120 6 Y CA 1.224 59.310 58.100 -0.023 0.000 1.159 6 Y CB -0.376 38.068 38.460 -0.027 0.000 1.024 6 Y HN 0.375 nan 8.280 nan 0.000 0.532 7 c N -0.570 118.000 118.600 -0.051 0.000 2.518 7 c HA 0.185 4.755 4.570 0.000 0.000 0.283 7 c C 0.672 174.860 174.090 0.162 0.000 1.351 7 c CA -0.681 55.639 56.329 -0.016 0.000 1.745 7 c CB -1.085 41.498 42.510 0.121 0.000 2.107 7 c HN 0.147 nan 8.230 nan 0.000 0.502 8 F N 1.802 121.704 119.950 -0.081 0.000 2.382 8 F HA 0.412 4.940 4.527 0.000 0.000 0.331 8 F C 1.317 177.071 175.800 -0.077 0.000 1.121 8 F CA -0.662 57.292 58.000 -0.076 0.000 1.183 8 F CB 0.010 38.979 39.000 -0.052 0.000 1.207 8 F HN 0.353 nan 8.300 nan 0.000 0.555 9 R N -0.365 120.198 120.500 0.106 0.000 3.758 9 R HA -0.290 4.050 4.340 0.000 0.000 0.299 9 R C -1.272 175.024 176.300 -0.006 0.000 1.182 9 R CA 0.965 57.084 56.100 0.032 0.000 0.809 9 R CB -2.807 27.517 30.300 0.038 0.000 1.249 9 R HN 0.648 nan 8.270 nan 0.000 0.497 10 N N -0.349 118.333 118.700 -0.030 0.000 2.260 10 N HA 0.440 5.180 4.740 0.000 0.000 0.293 10 N C -1.524 173.945 175.510 -0.069 0.000 1.058 10 N CA -1.061 51.945 53.050 -0.074 0.000 0.824 10 N CB 2.523 40.913 38.487 -0.161 0.000 1.551 10 N HN 0.068 nan 8.380 nan 0.000 0.475 11 V N 3.161 123.038 119.914 -0.061 0.000 2.275 11 V HA 0.337 4.457 4.120 0.000 0.000 0.272 11 V C -0.418 175.641 176.094 -0.059 0.000 1.028 11 V CA -0.365 61.901 62.300 -0.057 0.000 0.810 11 V CB 0.400 32.194 31.823 -0.047 0.000 1.043 11 V HN 0.856 nan 8.190 nan 0.000 0.453 12 Q N 2.400 122.160 119.800 -0.067 0.000 2.387 12 Q HA 0.529 4.869 4.340 0.000 0.000 0.273 12 Q C -0.494 175.464 176.000 -0.070 0.000 1.089 12 Q CA -0.832 54.929 55.803 -0.071 0.000 0.824 12 Q CB 2.265 30.956 28.738 -0.078 0.000 1.367 12 Q HN 0.336 nan 8.270 nan 0.000 0.443 13 D N 0.511 120.854 120.400 -0.095 0.000 2.289 13 D HA 0.055 4.695 4.640 0.000 0.000 0.207 13 D C -0.293 175.922 176.300 -0.142 0.000 0.966 13 D CA 0.517 54.457 54.000 -0.100 0.000 0.868 13 D CB 0.251 40.992 40.800 -0.098 0.000 0.943 13 D HN 0.413 nan 8.370 nan 0.000 0.514 14 N N 0.097 118.655 118.700 -0.237 0.000 2.445 14 N HA -0.002 4.738 4.740 0.000 0.000 0.264 14 N C -0.101 175.350 175.510 -0.099 0.000 1.227 14 N CA -0.410 52.408 53.050 -0.386 0.000 0.963 14 N CB 0.653 38.517 38.487 -1.039 0.000 1.188 14 N HN 0.021 nan 8.380 nan 0.000 0.491 15 c N 1.039 119.630 118.600 -0.014 0.000 2.437 15 c HA 0.126 4.696 4.570 0.000 0.000 0.399 15 c C 0.528 174.833 174.090 0.357 0.000 1.478 15 c CA -0.099 56.361 56.329 0.218 0.000 1.538 15 c CB -1.955 40.763 42.510 0.346 0.000 2.506 15 c HN 0.588 nan 8.230 nan 0.000 0.603 16 c N 5.727 124.450 118.600 0.205 0.000 3.312 16 c HA 0.467 5.037 4.570 0.000 0.000 0.332 16 c C -0.548 173.590 174.090 0.081 0.000 1.340 16 c CA -0.900 55.544 56.329 0.193 0.000 1.265 16 c CB 1.104 43.713 42.510 0.165 0.000 1.563 16 c HN 1.037 nan 8.230 nan 0.000 0.471 17 L N 3.767 125.048 121.223 0.097 0.000 2.453 17 L HA 0.497 4.837 4.340 0.000 0.000 0.272 17 L C -0.137 176.781 176.870 0.080 0.000 1.182 17 L CA 1.156 56.045 54.840 0.083 0.000 0.858 17 L CB 0.201 42.326 42.059 0.111 0.000 1.120 17 L HN 0.527 nan 8.230 nan 0.000 0.474 18 R N 5.772 126.129 120.500 -0.238 0.000 2.599 18 R HA 0.531 4.871 4.340 0.000 0.000 0.295 18 R C -2.622 173.371 176.300 -0.511 0.000 0.963 18 R CA -2.115 53.653 56.100 -0.552 0.000 0.883 18 R CB 1.349 30.879 30.300 -1.284 0.000 1.171 18 R HN 0.432 nan 8.270 nan 0.000 0.450 19 P HA 0.277 nan 4.420 nan 0.000 0.279 19 P C -0.796 176.409 177.300 -0.158 0.000 1.239 19 P CA -0.529 62.259 63.100 -0.519 0.000 0.789 19 P CB 0.962 32.121 31.700 -0.902 0.000 0.933 20 L N 4.038 125.244 121.223 -0.028 0.000 2.639 20 L HA 0.413 4.753 4.340 0.000 0.000 0.264 20 L C -1.940 174.894 176.870 -0.061 0.000 0.948 20 L CA -0.809 54.050 54.840 0.031 0.000 0.912 20 L CB 1.386 43.552 42.059 0.178 0.000 1.294 20 L HN 0.250 nan 8.230 nan 0.000 0.412 21 Y N 5.682 125.874 120.300 -0.179 0.000 2.328 21 Y HA 0.739 5.289 4.550 0.000 0.000 0.337 21 Y C -0.713 175.006 175.900 -0.301 0.000 1.008 21 Y CA -0.508 57.441 58.100 -0.251 0.000 1.129 21 Y CB 1.100 39.456 38.460 -0.174 0.000 1.185 21 Y HN 0.551 nan 8.280 nan 0.000 0.476 22 I N 6.185 126.201 120.570 -0.923 0.000 2.354 22 I HA 0.178 4.348 4.170 0.000 0.000 0.292 22 I C -0.634 174.966 176.117 -0.862 0.000 0.989 22 I CA -0.674 60.192 61.300 -0.723 0.000 1.188 22 I CB 1.305 38.878 38.000 -0.711 0.000 1.342 22 I HN 0.592 nan 8.210 nan 0.000 0.457 23 D N 5.976 126.111 120.400 -0.442 0.000 2.317 23 D HA 0.142 4.782 4.640 0.000 0.000 0.234 23 D C 0.750 176.906 176.300 -0.239 0.000 1.112 23 D CA -0.261 53.583 54.000 -0.259 0.000 0.840 23 D CB 0.938 41.721 40.800 -0.028 0.000 1.078 23 D HN 0.265 nan 8.370 nan 0.000 0.486 24 F N 3.484 123.372 119.950 -0.103 0.000 2.065 24 F HA -0.198 4.329 4.527 0.000 0.000 0.298 24 F C 2.589 178.321 175.800 -0.113 0.000 1.112 24 F CA 1.365 59.282 58.000 -0.138 0.000 1.212 24 F CB -0.446 38.506 39.000 -0.080 0.000 0.975 24 F HN 0.429 nan 8.300 nan 0.000 0.476 25 K N 0.744 121.234 120.400 0.151 0.000 2.025 25 K HA -0.181 4.139 4.320 0.000 0.000 0.207 25 K C 2.391 179.022 176.600 0.052 0.000 1.049 25 K CA 1.406 57.758 56.287 0.109 0.000 0.933 25 K CB -0.311 32.253 32.500 0.106 0.000 0.714 25 K HN 0.158 nan 8.250 nan 0.000 0.438 26 R N 0.086 120.599 120.500 0.022 0.000 2.075 26 R HA -0.132 4.208 4.340 0.000 0.000 0.232 26 R C 0.870 177.149 176.300 -0.034 0.000 1.126 26 R CA 2.087 58.187 56.100 0.001 0.000 0.963 26 R CB -0.106 30.194 30.300 0.001 0.000 0.858 26 R HN 0.323 nan 8.270 nan 0.000 0.435 27 D N -0.179 120.172 120.400 -0.081 0.000 2.324 27 D HA 0.046 4.686 4.640 0.000 0.000 0.212 27 D C 1.728 177.930 176.300 -0.162 0.000 0.984 27 D CA 0.702 54.627 54.000 -0.124 0.000 0.885 27 D CB 0.401 41.095 40.800 -0.177 0.000 0.996 27 D HN 0.269 nan 8.370 nan 0.000 0.505 28 L N -0.832 120.258 121.223 -0.222 0.000 2.701 28 L HA 0.284 4.625 4.340 0.000 0.000 0.238 28 L C 1.316 178.094 176.870 -0.153 0.000 1.106 28 L CA 0.361 54.981 54.840 -0.366 0.000 0.898 28 L CB 0.662 42.138 42.059 -0.971 0.000 1.188 28 L HN 0.054 nan 8.230 nan 0.000 0.508 29 G N -0.534 108.269 108.800 0.006 0.000 2.148 29 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 29 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 29 G C -0.339 174.806 174.900 0.408 0.000 0.981 29 G CA -0.322 44.883 45.100 0.175 0.000 0.670 29 G HN 0.227 nan 8.290 nan 0.000 0.528 30 W N 1.599 122.969 121.300 0.117 0.000 2.510 30 W HA 0.534 5.194 4.660 0.000 0.000 0.388 30 W C 1.179 177.597 176.519 -0.169 0.000 1.092 30 W CA -1.035 56.317 57.345 0.011 0.000 1.562 30 W CB 0.109 29.394 29.460 -0.292 0.000 1.603 30 W HN 0.109 nan 8.180 nan 0.000 0.396 31 K N 1.964 122.524 120.400 0.266 0.000 2.418 31 K HA -0.043 4.278 4.320 0.000 0.000 0.195 31 K C 1.524 178.217 176.600 0.155 0.000 1.035 31 K CA 0.501 56.898 56.287 0.183 0.000 1.003 31 K CB 0.116 32.750 32.500 0.223 0.000 0.793 31 K HN 0.529 nan 8.250 nan 0.000 0.494 32 W N 0.548 121.896 121.300 0.080 0.000 3.139 32 W HA 0.251 4.911 4.660 0.000 0.000 0.260 32 W C 0.090 176.647 176.519 0.064 0.000 1.312 32 W CA -0.329 57.047 57.345 0.051 0.000 1.606 32 W CB -0.704 28.721 29.460 -0.057 0.000 1.118 32 W HN -0.218 nan 8.180 nan 0.000 0.675 33 I N 1.630 121.873 120.570 -0.546 0.000 2.352 33 I HA 0.028 4.198 4.170 0.000 0.000 0.290 33 I C 1.631 177.710 176.117 -0.063 0.000 1.036 33 I CA -0.267 60.770 61.300 -0.438 0.000 1.336 33 I CB 1.181 38.616 38.000 -0.942 0.000 1.407 33 I HN -0.135 nan 8.210 nan 0.000 0.497 34 H N 4.153 123.226 119.070 0.004 0.000 2.384 34 H HA 0.163 4.719 4.556 0.000 0.000 0.300 34 H C 0.086 175.459 175.328 0.075 0.000 1.057 34 H CA 0.972 57.069 56.048 0.081 0.000 1.370 34 H CB 0.529 30.381 29.762 0.150 0.000 1.417 34 H HN 0.597 nan 8.280 nan 0.000 0.527 35 E N 0.146 120.375 120.200 0.049 0.000 2.321 35 E HA 0.309 4.659 4.350 0.000 0.000 0.278 35 E C -2.840 173.807 176.600 0.079 0.000 0.902 35 E CA -2.680 53.745 56.400 0.042 0.000 0.758 35 E CB 2.037 31.797 29.700 0.100 0.000 1.213 35 E HN 0.040 nan 8.360 nan 0.000 0.426 36 P HA 0.282 nan 4.420 nan 0.000 0.279 36 P C -0.071 177.366 177.300 0.228 0.000 1.276 36 P CA -0.447 62.751 63.100 0.163 0.000 0.801 36 P CB 0.801 32.615 31.700 0.190 0.000 1.127 37 K N -0.943 119.563 120.400 0.176 0.000 2.305 37 K HA 0.278 4.598 4.320 0.000 0.000 0.199 37 K C 1.167 177.857 176.600 0.150 0.000 1.047 37 K CA 0.527 56.926 56.287 0.188 0.000 0.976 37 K CB -0.564 32.005 32.500 0.115 0.000 0.765 37 K HN 0.753 nan 8.250 nan 0.000 0.474 38 G N -0.450 108.361 108.800 0.019 0.000 2.550 38 G HA2 0.498 4.458 3.960 0.000 0.000 0.293 38 G HA3 0.498 4.458 3.960 0.000 0.000 0.293 38 G C -1.901 172.787 174.900 -0.353 0.000 1.402 38 G CA -0.656 44.158 45.100 -0.476 0.000 0.784 38 G HN 0.028 nan 8.290 nan 0.000 0.482 39 Y N -1.777 117.877 120.300 -1.077 0.000 2.677 39 Y HA 0.603 5.154 4.550 0.000 0.000 0.334 39 Y C -1.190 174.389 175.900 -0.535 0.000 1.196 39 Y CA -2.003 55.789 58.100 -0.513 0.000 1.059 39 Y CB 0.722 39.049 38.460 -0.220 0.000 1.315 39 Y HN 0.351 nan 8.280 nan 0.000 0.455 40 N N 1.676 120.229 118.700 -0.245 0.000 2.663 40 N HA 0.347 5.087 4.740 0.000 0.000 0.250 40 N C 0.614 175.949 175.510 -0.292 0.000 1.129 40 N CA 0.594 53.533 53.050 -0.186 0.000 0.995 40 N CB 1.524 40.062 38.487 0.086 0.000 1.324 40 N HN 0.876 nan 8.380 nan 0.000 0.512 41 A N 2.619 125.031 122.820 -0.679 0.000 1.873 41 A HA -0.111 4.209 4.320 0.000 0.000 0.215 41 A C 0.797 178.354 177.584 -0.044 0.000 1.186 41 A CA 0.835 52.632 52.037 -0.400 0.000 0.616 41 A CB -0.203 18.489 19.000 -0.514 0.000 0.823 41 A HN 0.710 nan 8.150 nan 0.000 0.442 42 N N -2.467 116.229 118.700 -0.008 0.000 6.481 42 N HA -0.136 4.604 4.740 0.000 0.000 0.407 42 N C -0.386 175.273 175.510 0.249 0.000 0.969 42 N CA 1.769 54.886 53.050 0.111 0.000 1.867 42 N CB -1.068 37.497 38.487 0.130 0.000 0.742 42 N HN 1.081 nan 8.380 nan 0.000 0.489 43 F N -3.322 116.650 119.950 0.035 0.000 2.773 43 F HA 0.680 5.207 4.527 0.000 0.000 0.314 43 F C -1.200 174.640 175.800 0.066 0.000 1.160 43 F CA -1.216 56.805 58.000 0.036 0.000 0.920 43 F CB 0.856 39.859 39.000 0.006 0.000 1.323 43 F HN 0.552 nan 8.300 nan 0.000 0.457 44 c N 2.368 121.083 118.600 0.191 0.000 2.351 44 c HA 1.006 5.576 4.570 0.000 0.000 0.326 44 c C 0.008 174.208 174.090 0.183 0.000 1.272 44 c CA 0.061 56.445 56.329 0.093 0.000 1.650 44 c CB 0.160 42.743 42.510 0.121 0.000 2.257 44 c HN 1.123 nan 8.230 nan 0.000 0.505 45 A N 2.502 125.379 122.820 0.095 0.000 2.589 45 A HA 0.993 5.313 4.320 0.000 0.000 0.296 45 A C -0.460 177.174 177.584 0.084 0.000 1.062 45 A CA 0.330 52.455 52.037 0.147 0.000 0.686 45 A CB 1.243 20.406 19.000 0.271 0.000 1.282 45 A HN 2.273 nan 8.150 nan 0.000 0.404 46 G N -0.950 107.896 108.800 0.077 0.000 2.340 46 G HA2 0.609 4.569 3.960 0.000 0.000 0.527 46 G HA3 0.609 4.569 3.960 0.000 0.000 0.527 46 G C -0.148 174.759 174.900 0.012 0.000 1.381 46 G CA -0.033 45.084 45.100 0.028 0.000 1.001 46 G HN 2.292 nan 8.290 nan 0.000 0.626 47 A N -1.129 121.655 122.820 -0.059 0.000 2.425 47 A HA 0.531 4.852 4.320 0.000 0.000 0.242 47 A C 0.598 178.128 177.584 -0.091 0.000 1.077 47 A CA 0.578 52.569 52.037 -0.076 0.000 0.781 47 A CB 0.366 19.293 19.000 -0.123 0.000 1.020 47 A HN 1.766 nan 8.150 nan 0.000 0.494 48 c N 4.022 122.617 118.600 -0.007 0.000 2.621 48 c HA 0.436 5.006 4.570 0.000 0.000 0.272 48 c C -2.103 172.040 174.090 0.088 0.000 1.119 48 c CA -1.074 55.302 56.329 0.078 0.000 1.593 48 c CB -0.510 42.083 42.510 0.139 0.000 1.749 48 c HN 0.716 nan 8.230 nan 0.000 0.420 49 P HA 0.035 nan 4.420 nan 0.000 0.275 49 P C -0.528 176.908 177.300 0.225 0.000 1.266 49 P CA -0.374 62.788 63.100 0.103 0.000 0.793 49 P CB 0.469 32.185 31.700 0.026 0.000 1.074 50 Y N 1.581 121.938 120.300 0.094 0.000 2.729 50 Y HA -0.012 4.538 4.550 0.000 0.000 0.331 50 Y C 1.342 177.324 175.900 0.138 0.000 1.208 50 Y CA 0.544 58.704 58.100 0.100 0.000 1.521 50 Y CB -0.861 37.638 38.460 0.065 0.000 1.233 50 Y HN 0.295 nan 8.280 nan 0.000 0.539 51 L N 4.947 125.950 121.223 -0.367 0.000 4.696 51 L HA -0.329 4.011 4.340 0.000 0.000 0.425 51 L C 0.145 176.990 176.870 -0.042 0.000 1.115 51 L CA 0.566 55.211 54.840 -0.324 0.000 0.996 51 L CB -1.546 40.202 42.059 -0.519 0.000 2.077 51 L HN 0.755 nan 8.230 nan 0.000 0.792 52 W N 2.694 123.939 121.300 -0.092 0.000 2.585 52 W HA 0.270 4.930 4.660 0.000 0.000 0.337 52 W C 0.924 177.423 176.519 -0.034 0.000 1.226 52 W CA 0.800 58.120 57.345 -0.042 0.000 1.463 52 W CB 0.522 29.986 29.460 0.006 0.000 1.458 52 W HN 0.266 nan 8.180 nan 0.000 0.458 53 S N 3.260 118.764 115.700 -0.326 0.000 3.559 53 S HA -0.223 4.247 4.470 0.000 0.000 0.369 53 S C 0.330 174.891 174.600 -0.064 0.000 0.987 53 S CA 0.881 58.939 58.200 -0.238 0.000 1.187 53 S CB -1.574 61.455 63.200 -0.285 0.000 0.914 53 S HN 0.493 nan 8.310 nan 0.000 0.480 54 S N 1.194 116.867 115.700 -0.045 0.000 2.515 54 S HA 0.067 4.538 4.470 0.000 0.000 0.285 54 S C 1.281 175.880 174.600 -0.002 0.000 1.265 54 S CA -0.423 57.777 58.200 -0.000 0.000 1.079 54 S CB 0.915 64.103 63.200 -0.019 0.000 0.877 54 S HN 0.561 nan 8.310 nan 0.000 0.493 55 D N 2.731 123.148 120.400 0.029 0.000 2.084 55 D HA -0.041 4.599 4.640 0.000 0.000 0.199 55 D C 1.269 177.586 176.300 0.028 0.000 0.981 55 D CA 1.396 55.411 54.000 0.025 0.000 0.841 55 D CB 0.072 40.898 40.800 0.042 0.000 0.997 55 D HN 0.658 nan 8.370 nan 0.000 0.454 56 T N -2.926 111.660 114.554 0.053 0.000 2.883 56 T HA 0.285 4.635 4.350 0.000 0.000 0.284 56 T C 0.930 175.673 174.700 0.072 0.000 1.041 56 T CA -0.734 61.402 62.100 0.059 0.000 1.007 56 T CB 1.292 70.206 68.868 0.077 0.000 1.220 56 T HN -0.136 nan 8.240 nan 0.000 0.552 57 Q N -0.174 119.669 119.800 0.072 0.000 2.135 57 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 57 Q C 1.948 178.003 176.000 0.092 0.000 0.981 57 Q CA 1.712 57.557 55.803 0.071 0.000 0.856 57 Q CB -0.719 28.056 28.738 0.062 0.000 0.902 57 Q HN 0.804 nan 8.270 nan 0.000 0.425 58 H N 0.722 119.811 119.070 0.031 0.000 2.352 58 H HA -0.070 4.486 4.556 0.000 0.000 0.299 58 H C 1.843 177.200 175.328 0.048 0.000 1.097 58 H CA 1.839 57.905 56.048 0.030 0.000 1.311 58 H CB 0.449 30.222 29.762 0.017 0.000 1.377 58 H HN 0.172 nan 8.280 nan 0.000 0.504 59 S N 0.812 116.616 115.700 0.174 0.000 2.368 59 S HA -0.124 4.346 4.470 0.000 0.000 0.225 59 S C 2.206 176.857 174.600 0.085 0.000 1.030 59 S CA 1.061 59.338 58.200 0.128 0.000 0.999 59 S CB -0.148 63.123 63.200 0.119 0.000 0.844 59 S HN 0.463 nan 8.310 nan 0.000 0.459 60 R N 0.704 121.249 120.500 0.074 0.000 2.070 60 R HA -0.046 4.294 4.340 0.000 0.000 0.233 60 R C 2.342 178.752 176.300 0.185 0.000 1.137 60 R CA 1.488 57.649 56.100 0.102 0.000 0.945 60 R CB -0.913 29.429 30.300 0.071 0.000 0.845 60 R HN 0.274 nan 8.270 nan 0.000 0.430 61 V N 1.558 121.522 119.914 0.083 0.000 2.295 61 V HA -0.232 3.888 4.120 0.000 0.000 0.246 61 V C 2.372 178.485 176.094 0.032 0.000 1.049 61 V CA 1.485 63.813 62.300 0.047 0.000 1.024 61 V CB -0.468 31.333 31.823 -0.037 0.000 0.648 61 V HN 0.285 nan 8.190 nan 0.000 0.447 62 L N 1.010 122.186 121.223 -0.077 0.000 2.141 62 L HA -0.109 4.231 4.340 0.000 0.000 0.209 62 L C 2.776 179.720 176.870 0.123 0.000 1.094 62 L CA 2.459 57.278 54.840 -0.035 0.000 0.763 62 L CB -1.472 40.489 42.059 -0.162 0.000 0.908 62 L HN 0.667 nan 8.230 nan 0.000 0.437 63 S N -0.313 115.479 115.700 0.154 0.000 2.383 63 S HA -0.187 4.283 4.470 0.000 0.000 0.227 63 S C 1.982 176.721 174.600 0.231 0.000 1.026 63 S CA 0.888 59.216 58.200 0.213 0.000 0.981 63 S CB -0.633 62.713 63.200 0.242 0.000 0.818 63 S HN 0.304 nan 8.310 nan 0.000 0.472 64 L N 0.446 121.798 121.223 0.215 0.000 2.044 64 L HA 0.141 4.481 4.340 0.000 0.000 0.205 64 L C 2.261 179.126 176.870 -0.009 0.000 1.075 64 L CA 1.641 56.450 54.840 -0.052 0.000 0.747 64 L CB -1.328 40.564 42.059 -0.279 0.000 0.903 64 L HN 0.389 nan 8.230 nan 0.000 0.435 65 Y N 0.505 120.777 120.300 -0.047 0.000 2.165 65 Y HA -0.324 4.227 4.550 0.000 0.000 0.286 65 Y C 2.562 178.448 175.900 -0.024 0.000 1.155 65 Y CA 2.266 60.341 58.100 -0.042 0.000 1.164 65 Y CB -0.340 38.096 38.460 -0.041 0.000 0.978 65 Y HN 0.504 nan 8.280 nan 0.000 0.513 66 N N -1.057 117.747 118.700 0.173 0.000 2.309 66 N HA -0.143 4.597 4.740 0.000 0.000 0.182 66 N C 1.505 177.010 175.510 -0.008 0.000 1.018 66 N CA 1.778 54.885 53.050 0.095 0.000 0.876 66 N CB -0.239 38.327 38.487 0.132 0.000 0.972 66 N HN 0.322 nan 8.380 nan 0.000 0.434 67 T N 0.099 114.640 114.554 -0.020 0.000 2.777 67 T HA 0.004 4.354 4.350 0.000 0.000 0.266 67 T C 1.792 176.438 174.700 -0.091 0.000 1.040 67 T CA 1.104 63.180 62.100 -0.040 0.000 1.141 67 T CB -0.113 68.736 68.868 -0.033 0.000 0.868 67 T HN 0.226 nan 8.240 nan 0.000 0.444 68 I N 0.721 121.200 120.570 -0.152 0.000 2.333 68 I HA 0.015 4.185 4.170 0.000 0.000 0.246 68 I C 1.103 177.088 176.117 -0.220 0.000 1.106 68 I CA 0.706 61.893 61.300 -0.190 0.000 1.411 68 I CB 0.035 37.892 38.000 -0.238 0.000 1.082 68 I HN 0.110 nan 8.210 nan 0.000 0.420 69 N N 0.598 119.114 118.700 -0.307 0.000 2.790 69 N HA 0.189 4.929 4.740 0.000 0.000 0.256 69 N C -2.076 173.361 175.510 -0.123 0.000 1.409 69 N CA -2.050 50.841 53.050 -0.264 0.000 0.799 69 N CB 0.820 39.015 38.487 -0.487 0.000 1.170 69 N HN -0.127 nan 8.380 nan 0.000 0.507 70 P HA -0.098 nan 4.420 nan 0.000 0.220 70 P C 0.879 178.187 177.300 0.014 0.000 1.148 70 P CA 1.061 64.155 63.100 -0.010 0.000 0.803 70 P CB 0.370 32.060 31.700 -0.015 0.000 0.782 71 E N 0.362 120.564 120.200 0.003 0.000 2.268 71 E HA -0.103 4.247 4.350 0.000 0.000 0.195 71 E C 1.869 178.499 176.600 0.050 0.000 0.995 71 E CA 1.182 57.594 56.400 0.020 0.000 0.836 71 E CB -1.183 28.523 29.700 0.010 0.000 0.763 71 E HN 0.195 nan 8.360 nan 0.000 0.491 72 A N 1.366 124.237 122.820 0.084 0.000 2.070 72 A HA -0.077 4.244 4.320 0.000 0.000 0.220 72 A C 1.348 178.999 177.584 0.112 0.000 1.159 72 A CA 1.077 53.200 52.037 0.143 0.000 0.656 72 A CB -0.349 18.847 19.000 0.327 0.000 0.800 72 A HN 0.165 nan 8.150 nan 0.000 0.453 73 S N -2.890 112.866 115.700 0.093 0.000 3.587 73 S HA -0.213 4.257 4.470 0.000 0.000 0.337 73 S C 0.723 175.374 174.600 0.086 0.000 1.119 73 S CA 0.687 58.932 58.200 0.075 0.000 0.976 73 S CB -1.746 61.486 63.200 0.054 0.000 0.922 73 S HN 1.603 nan 8.310 nan 0.000 0.503 74 A N 0.305 123.196 122.820 0.119 0.000 2.507 74 A HA 0.578 4.898 4.320 0.000 0.000 0.270 74 A C 0.732 178.385 177.584 0.115 0.000 1.318 74 A CA 0.509 52.610 52.037 0.106 0.000 0.924 74 A CB 0.232 19.280 19.000 0.081 0.000 1.061 74 A HN 0.592 nan 8.150 nan 0.000 0.516 75 S N 1.272 117.037 115.700 0.109 0.000 2.568 75 S HA 0.349 4.819 4.470 0.000 0.000 0.282 75 S C -2.279 172.386 174.600 0.108 0.000 1.338 75 S CA -0.879 57.385 58.200 0.106 0.000 1.045 75 S CB 0.186 63.438 63.200 0.085 0.000 0.873 75 S HN 0.306 nan 8.310 nan 0.000 0.516 76 P HA 0.242 nan 4.420 nan 0.000 0.272 76 P C -0.849 176.518 177.300 0.111 0.000 1.230 76 P CA -0.507 62.669 63.100 0.126 0.000 0.788 76 P CB 0.363 32.144 31.700 0.136 0.000 0.949 77 C N 1.701 121.065 119.300 0.107 0.000 2.435 77 C HA 0.393 4.854 4.460 0.000 0.000 0.333 77 C C 0.450 175.505 174.990 0.109 0.000 1.202 77 C CA -0.549 58.529 59.018 0.099 0.000 1.830 77 C CB 0.456 28.247 27.740 0.085 0.000 2.326 77 C HN 0.736 nan 8.230 nan 0.000 0.507 78 c N 6.701 125.371 118.600 0.116 0.000 2.540 78 c HA 0.591 5.161 4.570 0.000 0.000 0.377 78 c C 0.222 174.384 174.090 0.120 0.000 1.274 78 c CA 0.082 56.489 56.329 0.130 0.000 1.718 78 c CB -2.268 40.323 42.510 0.135 0.000 2.391 78 c HN 0.769 nan 8.230 nan 0.000 0.565 79 V N 4.025 124.004 119.914 0.109 0.000 3.160 79 V HA 0.688 4.808 4.120 0.000 0.000 0.310 79 V C 0.119 176.266 176.094 0.089 0.000 1.181 79 V CA -0.638 61.721 62.300 0.099 0.000 1.047 79 V CB 1.359 33.232 31.823 0.083 0.000 1.068 79 V HN 0.689 nan 8.190 nan 0.000 0.441 80 S N 1.045 116.797 115.700 0.087 0.000 2.558 80 S HA 0.121 4.591 4.470 0.000 0.000 0.288 80 S C 0.444 175.078 174.600 0.057 0.000 1.318 80 S CA 0.597 58.843 58.200 0.076 0.000 1.056 80 S CB 0.868 64.115 63.200 0.079 0.000 0.853 80 S HN 0.982 nan 8.310 nan 0.000 0.505 81 Q N 1.387 121.214 119.800 0.045 0.000 2.612 81 Q HA 0.108 4.448 4.340 0.000 0.000 0.193 81 Q C -0.787 175.228 176.000 0.026 0.000 0.828 81 Q CA 0.119 55.939 55.803 0.029 0.000 0.851 81 Q CB 0.421 29.167 28.738 0.014 0.000 1.178 81 Q HN 0.646 nan 8.270 nan 0.000 0.634 82 D N 1.147 121.560 120.400 0.022 0.000 2.168 82 D HA 0.456 5.097 4.640 0.000 0.000 0.246 82 D C -0.874 175.448 176.300 0.037 0.000 1.050 82 D CA -0.087 53.926 54.000 0.022 0.000 0.857 82 D CB 1.863 42.668 40.800 0.008 0.000 1.169 82 D HN 0.169 nan 8.370 nan 0.000 0.453 83 L N 0.997 122.245 121.223 0.042 0.000 2.350 83 L HA 0.460 4.800 4.340 0.000 0.000 0.260 83 L C 0.145 177.048 176.870 0.055 0.000 1.015 83 L CA -0.750 54.125 54.840 0.058 0.000 0.821 83 L CB 2.287 44.386 42.059 0.067 0.000 1.370 83 L HN 0.175 nan 8.230 nan 0.000 0.416 84 E N 1.305 121.547 120.200 0.070 0.000 2.336 84 E HA 0.527 4.878 4.350 0.000 0.000 0.267 84 E C -2.548 174.096 176.600 0.072 0.000 0.906 84 E CA -1.790 54.649 56.400 0.065 0.000 0.781 84 E CB 2.564 32.305 29.700 0.068 0.000 1.261 84 E HN 0.265 nan 8.360 nan 0.000 0.436 85 P HA 0.341 nan 4.420 nan 0.000 0.281 85 P C -1.328 175.998 177.300 0.043 0.000 1.281 85 P CA -0.606 62.522 63.100 0.047 0.000 0.811 85 P CB 0.955 32.676 31.700 0.036 0.000 1.154 86 L N -0.653 120.580 121.223 0.017 0.000 2.464 86 L HA 0.470 4.810 4.340 0.000 0.000 0.266 86 L C -0.965 175.902 176.870 -0.004 0.000 0.965 86 L CA -0.020 54.817 54.840 -0.005 0.000 0.833 86 L CB 1.980 43.978 42.059 -0.101 0.000 1.296 86 L HN 0.205 nan 8.230 nan 0.000 0.405 87 T N 6.172 120.733 114.554 0.013 0.000 2.767 87 T HA 0.648 4.998 4.350 0.000 0.000 0.288 87 T C -0.130 174.580 174.700 0.017 0.000 0.963 87 T CA -0.109 62.000 62.100 0.016 0.000 1.019 87 T CB 0.397 69.276 68.868 0.020 0.000 0.923 87 T HN 0.571 nan 8.240 nan 0.000 0.468 88 I N 0.841 121.422 120.570 0.018 0.000 2.846 88 I HA 0.856 5.026 4.170 0.000 0.000 0.307 88 I C -1.370 174.773 176.117 0.043 0.000 1.053 88 I CA -1.575 59.737 61.300 0.020 0.000 1.050 88 I CB 1.793 39.770 38.000 -0.038 0.000 1.239 88 I HN 0.373 nan 8.210 nan 0.000 0.439 89 L N 5.437 126.682 121.223 0.037 0.000 2.376 89 L HA 0.634 4.974 4.340 0.000 0.000 0.275 89 L C -1.348 175.530 176.870 0.013 0.000 0.987 89 L CA -0.252 54.551 54.840 -0.061 0.000 0.828 89 L CB 1.438 43.466 42.059 -0.051 0.000 1.249 89 L HN 0.701 nan 8.230 nan 0.000 0.409 90 Y N 2.413 122.590 120.300 -0.205 0.000 2.588 90 Y HA 0.717 5.267 4.550 0.000 0.000 0.343 90 Y C -1.743 173.952 175.900 -0.342 0.000 1.065 90 Y CA -1.552 56.472 58.100 -0.127 0.000 1.038 90 Y CB 0.855 39.387 38.460 0.121 0.000 1.297 90 Y HN 0.454 nan 8.280 nan 0.000 0.467 91 Y N 1.953 122.360 120.300 0.178 0.000 2.387 91 Y HA 0.581 5.131 4.550 0.000 0.000 0.330 91 Y C -0.506 175.468 175.900 0.123 0.000 1.133 91 Y CA -0.977 57.146 58.100 0.038 0.000 1.152 91 Y CB 1.927 40.388 38.460 0.002 0.000 1.215 91 Y HN 0.680 nan 8.280 nan 0.000 0.466 92 I N 2.987 123.683 120.570 0.210 0.000 2.502 92 I HA 0.483 4.653 4.170 0.000 0.000 0.276 92 I C 0.520 176.711 176.117 0.124 0.000 1.057 92 I CA 0.555 61.944 61.300 0.147 0.000 1.163 92 I CB -0.245 37.806 38.000 0.085 0.000 1.288 92 I HN 0.854 nan 8.210 nan 0.000 0.479 93 G N 6.271 115.140 108.800 0.116 0.000 3.879 93 G HA2 -0.409 3.551 3.960 0.000 0.000 0.318 93 G HA3 -0.409 3.551 3.960 0.000 0.000 0.318 93 G C 0.683 175.602 174.900 0.032 0.000 1.344 93 G CA 0.822 45.957 45.100 0.058 0.000 1.024 93 G HN 0.713 nan 8.290 nan 0.000 0.681 94 K N -0.688 119.731 120.400 0.032 0.000 2.562 94 K HA 0.483 4.803 4.320 0.000 0.000 0.201 94 K C -0.150 176.515 176.600 0.108 0.000 1.131 94 K CA 0.452 56.720 56.287 -0.032 0.000 1.059 94 K CB 0.693 33.130 32.500 -0.104 0.000 0.913 94 K HN 0.335 nan 8.250 nan 0.000 0.563 95 T N 4.938 119.594 114.554 0.171 0.000 2.811 95 T HA 0.261 4.611 4.350 0.000 0.000 0.309 95 T C -2.675 172.109 174.700 0.140 0.000 1.005 95 T CA -1.692 60.486 62.100 0.128 0.000 0.955 95 T CB 0.929 69.818 68.868 0.035 0.000 0.970 95 T HN 0.076 nan 8.240 nan 0.000 0.496 96 P HA 0.187 nan 4.420 nan 0.000 0.271 96 P C -0.254 176.775 177.300 -0.451 0.000 1.226 96 P CA -0.293 62.542 63.100 -0.441 0.000 0.765 96 P CB 0.662 32.245 31.700 -0.195 0.000 0.835 97 K N 3.830 123.788 120.400 -0.737 0.000 2.244 97 K HA 0.495 4.816 4.320 0.000 0.000 0.260 97 K C -0.584 175.609 176.600 -0.678 0.000 0.951 97 K CA -0.855 54.998 56.287 -0.723 0.000 0.826 97 K CB 1.550 33.445 32.500 -1.009 0.000 1.108 97 K HN 0.452 nan 8.250 nan 0.000 0.433 98 I N 4.176 124.534 120.570 -0.353 0.000 2.389 98 I HA 0.211 4.382 4.170 0.000 0.000 0.288 98 I C -0.219 175.855 176.117 -0.072 0.000 0.999 98 I CA -0.495 60.699 61.300 -0.177 0.000 1.129 98 I CB 1.787 39.716 38.000 -0.119 0.000 1.288 98 I HN 0.657 nan 8.210 nan 0.000 0.444 99 E N 5.955 126.166 120.200 0.018 0.000 2.292 99 E HA 0.367 4.717 4.350 0.000 0.000 0.272 99 E C -1.111 175.515 176.600 0.043 0.000 0.881 99 E CA -0.928 55.507 56.400 0.058 0.000 0.754 99 E CB 2.310 32.078 29.700 0.113 0.000 1.201 99 E HN 0.460 nan 8.360 nan 0.000 0.425 100 Q N 4.101 123.918 119.800 0.028 0.000 2.390 100 Q HA 0.264 4.604 4.340 0.000 0.000 0.249 100 Q C -1.037 174.978 176.000 0.025 0.000 0.996 100 Q CA -0.534 55.282 55.803 0.023 0.000 0.899 100 Q CB 0.644 29.393 28.738 0.018 0.000 1.216 100 Q HN 0.606 nan 8.270 nan 0.000 0.465 101 L N 3.445 124.681 121.223 0.021 0.000 2.281 101 L HA 0.285 4.625 4.340 0.000 0.000 0.285 101 L C 0.533 177.420 176.870 0.029 0.000 1.074 101 L CA -0.509 54.346 54.840 0.025 0.000 0.817 101 L CB 1.096 43.165 42.059 0.017 0.000 1.168 101 L HN 0.634 nan 8.230 nan 0.000 0.434 102 S N 2.543 118.264 115.700 0.035 0.000 2.617 102 S HA 0.228 4.698 4.470 0.000 0.000 0.269 102 S C 0.484 175.115 174.600 0.052 0.000 1.292 102 S CA -0.753 57.471 58.200 0.039 0.000 1.010 102 S CB 0.849 64.070 63.200 0.035 0.000 0.944 102 S HN 0.745 nan 8.310 nan 0.000 0.536 103 N N 0.335 119.070 118.700 0.058 0.000 2.714 103 N HA -0.127 4.613 4.740 0.000 0.000 0.253 103 N C 0.050 175.619 175.510 0.098 0.000 1.024 103 N CA 0.787 53.881 53.050 0.073 0.000 0.726 103 N CB -1.021 37.505 38.487 0.066 0.000 0.908 103 N HN 0.642 nan 8.380 nan 0.000 0.542 104 M N -0.682 118.984 119.600 0.110 0.000 2.545 104 M HA 0.225 4.705 4.480 0.000 0.000 0.264 104 M C 0.776 177.241 176.300 0.274 0.000 1.155 104 M CA 0.645 56.042 55.300 0.162 0.000 1.162 104 M CB 0.333 32.970 32.600 0.061 0.000 1.330 104 M HN 0.143 nan 8.290 nan 0.000 0.479 105 I N 0.482 121.182 120.570 0.216 0.000 2.378 105 I HA 0.231 4.401 4.170 0.000 0.000 0.291 105 I C -0.409 175.789 176.117 0.135 0.000 0.992 105 I CA -0.698 60.726 61.300 0.207 0.000 1.154 105 I CB 2.384 40.504 38.000 0.200 0.000 1.315 105 I HN -0.266 nan 8.210 nan 0.000 0.448 106 V N 7.656 127.643 119.914 0.122 0.000 2.432 106 V HA 0.318 4.438 4.120 0.000 0.000 0.275 106 V C 0.636 176.776 176.094 0.076 0.000 1.043 106 V CA 0.016 62.374 62.300 0.096 0.000 0.925 106 V CB 1.084 32.968 31.823 0.103 0.000 0.985 106 V HN 0.713 nan 8.190 nan 0.000 0.466 107 K N 3.987 124.416 120.400 0.049 0.000 2.370 107 K HA 0.280 4.600 4.320 0.000 0.000 0.194 107 K C 0.392 176.986 176.600 -0.011 0.000 1.070 107 K CA 0.778 57.073 56.287 0.014 0.000 0.998 107 K CB 0.679 33.182 32.500 0.006 0.000 0.911 107 K HN 0.847 nan 8.250 nan 0.000 0.533 108 S N -0.883 114.823 115.700 0.010 0.000 2.596 108 S HA 0.573 5.043 4.470 0.000 0.000 0.270 108 S C -0.495 174.122 174.600 0.029 0.000 1.155 108 S CA -0.988 57.215 58.200 0.004 0.000 0.827 108 S CB 1.578 64.768 63.200 -0.016 0.000 1.130 108 S HN 0.080 nan 8.310 nan 0.000 0.467 109 c N 1.038 119.659 118.600 0.035 0.000 2.771 109 c HA 0.993 5.563 4.570 0.000 0.000 0.333 109 c C -0.457 173.661 174.090 0.045 0.000 1.267 109 c CA -0.739 55.625 56.329 0.059 0.000 1.721 109 c CB 1.483 44.048 42.510 0.092 0.000 2.222 109 c HN 1.189 nan 8.230 nan 0.000 0.485 110 K N -0.677 119.762 120.400 0.065 0.000 2.555 110 K HA 0.657 4.977 4.320 0.000 0.000 0.279 110 K C -1.906 174.754 176.600 0.099 0.000 0.986 110 K CA -0.436 55.883 56.287 0.054 0.000 0.880 110 K CB 0.810 33.325 32.500 0.025 0.000 1.474 110 K HN 0.561 nan 8.250 nan 0.000 0.433 111 c N 1.639 120.305 118.600 0.110 0.000 2.239 111 c HA 0.559 5.130 4.570 0.000 0.000 0.325 111 c C 0.252 174.405 174.090 0.106 0.000 1.231 111 c CA -0.088 56.325 56.329 0.139 0.000 1.652 111 c CB 0.147 42.773 42.510 0.194 0.000 2.284 111 c HN 0.727 nan 8.230 nan 0.000 0.499 112 S N 0.000 115.762 115.700 0.103 0.000 2.498 112 S HA 0.000 4.470 4.470 0.000 0.000 0.327 112 S CA 0.000 58.258 58.200 0.096 0.000 1.107 112 S CB 0.000 63.243 63.200 0.071 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517