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 1tgj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALDTNYcFRN LEENccVRPL YIDFRQDLGW KWVHEPKGYY ANFcSGPcPY DATA SEQUENCE LRSADTTHST VLGLYNTLNP EASASPCcVP QDLEPLTILY YVGRTPKVEQ DATA SEQUENCE LSNMVVKScK 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 0.000 177.506 177.584 -0.130 0.000 1.274 1 A CA 0.000 51.949 52.037 -0.147 0.000 0.836 1 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 2 L N 2.288 123.467 121.223 -0.073 0.000 2.873 2 L HA 0.230 4.568 4.340 -0.004 0.000 0.236 2 L C -0.043 176.832 176.870 0.007 0.000 1.375 2 L CA -0.286 54.564 54.840 0.016 0.000 1.239 2 L CB -1.348 40.716 42.059 0.008 0.000 1.603 2 L HN 0.764 nan 8.230 nan 0.000 0.430 3 D N -2.531 117.867 120.400 -0.004 0.000 2.487 3 D HA 0.145 4.783 4.640 -0.004 0.000 0.262 3 D C 1.326 177.514 176.300 -0.187 0.000 1.130 3 D CA -0.256 53.695 54.000 -0.082 0.000 1.038 3 D CB 0.581 41.337 40.800 -0.073 0.000 1.142 3 D HN 0.087 nan 8.370 nan 0.000 0.575 4 T N -1.552 112.780 114.554 -0.369 0.000 2.759 4 T HA -0.235 4.113 4.350 -0.004 0.000 0.269 4 T C 1.317 175.699 174.700 -0.531 0.000 1.042 4 T CA 1.727 63.336 62.100 -0.819 0.000 1.140 4 T CB -0.866 67.493 68.868 -0.848 0.000 0.864 4 T HN 0.447 nan 8.240 nan 0.000 0.455 5 N N 0.839 119.403 118.700 -0.228 0.000 2.013 5 N HA -0.097 4.641 4.740 -0.004 0.000 0.195 5 N C 1.627 177.122 175.510 -0.025 0.000 1.051 5 N CA 1.757 54.755 53.050 -0.086 0.000 0.851 5 N CB -0.600 37.870 38.487 -0.028 0.000 1.044 5 N HN 0.487 nan 8.380 nan 0.000 0.422 6 Y N 1.434 121.684 120.300 -0.084 0.000 2.070 6 Y HA -0.259 4.289 4.550 -0.003 0.000 0.280 6 Y C 2.271 178.164 175.900 -0.011 0.000 1.148 6 Y CA 1.278 59.353 58.100 -0.042 0.000 1.125 6 Y CB -0.770 37.663 38.460 -0.045 0.000 0.975 6 Y HN 0.141 nan 8.280 nan 0.000 0.492 7 c N 0.030 118.566 118.600 -0.105 0.000 2.413 7 c HA -0.174 4.394 4.570 -0.004 0.000 0.277 7 c C 2.583 176.731 174.090 0.097 0.000 1.265 7 c CA 0.838 57.117 56.329 -0.083 0.000 1.752 7 c CB -1.838 40.708 42.510 0.059 0.000 1.998 7 c HN 0.573 nan 8.230 nan 0.000 0.489 8 F N 0.983 120.839 119.950 -0.156 0.000 2.367 8 F HA 0.031 4.556 4.527 -0.002 0.000 0.298 8 F C 2.375 178.086 175.800 -0.149 0.000 1.094 8 F CA 0.994 58.910 58.000 -0.141 0.000 1.409 8 F CB -0.758 38.172 39.000 -0.116 0.000 1.064 8 F HN 0.164 nan 8.300 nan 0.000 0.528 9 R N 0.204 120.711 120.500 0.012 0.000 2.276 9 R HA 0.098 4.436 4.340 -0.004 0.000 0.196 9 R C -0.368 175.854 176.300 -0.130 0.000 0.961 9 R CA 0.141 56.208 56.100 -0.055 0.000 1.024 9 R CB -0.890 29.381 30.300 -0.049 0.000 0.940 9 R HN 0.258 nan 8.270 nan 0.000 0.480 10 N N -0.189 118.374 118.700 -0.228 0.000 2.269 10 N HA 0.318 5.056 4.740 -0.004 0.000 0.304 10 N C -1.035 174.362 175.510 -0.188 0.000 1.072 10 N CA -0.507 52.383 53.050 -0.265 0.000 0.802 10 N CB 2.157 40.328 38.487 -0.527 0.000 1.348 10 N HN -0.168 nan 8.380 nan 0.000 0.484 11 L N 1.650 122.800 121.223 -0.121 0.000 2.401 11 L HA 0.247 4.585 4.340 -0.004 0.000 0.283 11 L C 0.101 176.932 176.870 -0.066 0.000 1.151 11 L CA -0.134 54.658 54.840 -0.081 0.000 0.942 11 L CB -0.218 41.807 42.059 -0.056 0.000 1.283 11 L HN 0.499 nan 8.230 nan 0.000 0.442 12 E N 2.006 122.166 120.200 -0.066 0.000 2.174 12 E HA 0.059 4.407 4.350 -0.004 0.000 0.282 12 E C 0.638 177.241 176.600 0.005 0.000 0.992 12 E CA -0.158 56.233 56.400 -0.014 0.000 0.803 12 E CB 1.350 31.058 29.700 0.013 0.000 1.090 12 E HN 0.455 nan 8.360 nan 0.000 0.396 13 E N 3.670 123.882 120.200 0.020 0.000 2.122 13 E HA -0.042 4.306 4.350 -0.004 0.000 0.190 13 E C -0.039 176.579 176.600 0.030 0.000 0.977 13 E CA 0.258 56.670 56.400 0.020 0.000 0.820 13 E CB 0.211 29.923 29.700 0.021 0.000 0.770 13 E HN 0.474 nan 8.360 nan 0.000 0.462 14 N N 0.598 119.323 118.700 0.043 0.000 2.379 14 N HA -0.008 4.730 4.740 -0.004 0.000 0.260 14 N C -0.472 175.066 175.510 0.047 0.000 1.254 14 N CA -0.143 52.934 53.050 0.046 0.000 0.958 14 N CB 0.452 38.968 38.487 0.049 0.000 1.208 14 N HN 0.174 nan 8.380 nan 0.000 0.532 15 c N 0.854 119.479 118.600 0.042 0.000 1.986 15 c HA -0.007 4.561 4.570 -0.004 0.000 0.404 15 c C 0.549 174.664 174.090 0.042 0.000 1.551 15 c CA -0.092 56.259 56.329 0.037 0.000 1.457 15 c CB -2.183 40.348 42.510 0.035 0.000 2.639 15 c HN 0.555 nan 8.230 nan 0.000 0.590 16 c N 4.808 123.421 118.600 0.021 0.000 3.306 16 c HA 0.527 5.095 4.570 -0.004 0.000 0.335 16 c C -0.407 173.669 174.090 -0.024 0.000 1.382 16 c CA -0.721 55.626 56.329 0.031 0.000 1.254 16 c CB 1.343 43.888 42.510 0.060 0.000 1.555 16 c HN 0.852 nan 8.230 nan 0.000 0.463 17 V N 4.157 124.067 119.914 -0.007 0.000 2.614 17 V HA 0.483 4.601 4.120 -0.004 0.000 0.291 17 V C 0.004 176.144 176.094 0.077 0.000 1.049 17 V CA -0.121 62.169 62.300 -0.017 0.000 1.038 17 V CB 0.589 32.371 31.823 -0.069 0.000 0.980 17 V HN 0.687 nan 8.190 nan 0.000 0.481 18 R N 3.996 124.405 120.500 -0.152 0.000 2.740 18 R HA 0.538 4.876 4.340 -0.004 0.000 0.282 18 R C -2.934 173.294 176.300 -0.121 0.000 0.969 18 R CA -2.635 53.295 56.100 -0.284 0.000 0.918 18 R CB 1.538 31.293 30.300 -0.908 0.000 1.175 18 R HN 0.360 nan 8.270 nan 0.000 0.464 19 P HA 0.288 nan 4.420 nan 0.000 0.275 19 P C -0.904 176.521 177.300 0.209 0.000 1.227 19 P CA -0.497 62.572 63.100 -0.052 0.000 0.781 19 P CB 0.655 32.111 31.700 -0.407 0.000 0.906 20 L N 3.967 125.405 121.223 0.358 0.000 2.639 20 L HA 0.418 4.756 4.340 -0.004 0.000 0.264 20 L C -1.942 174.954 176.870 0.044 0.000 0.948 20 L CA -0.765 54.226 54.840 0.251 0.000 0.912 20 L CB 1.057 43.300 42.059 0.307 0.000 1.294 20 L HN 0.235 nan 8.230 nan 0.000 0.412 21 Y N 5.643 125.792 120.300 -0.251 0.000 2.320 21 Y HA 0.736 5.286 4.550 0.000 0.000 0.334 21 Y C -0.646 174.943 175.900 -0.517 0.000 1.055 21 Y CA -0.416 57.297 58.100 -0.645 0.000 1.143 21 Y CB 1.026 39.074 38.460 -0.686 0.000 1.193 21 Y HN 0.533 nan 8.280 nan 0.000 0.477 22 I N 6.181 126.023 120.570 -1.214 0.000 2.436 22 I HA 0.178 4.346 4.170 -0.004 0.000 0.289 22 I C -0.860 174.618 176.117 -1.066 0.000 1.010 22 I CA -0.821 59.918 61.300 -0.934 0.000 1.098 22 I CB 1.563 39.028 38.000 -0.892 0.000 1.266 22 I HN 0.581 nan 8.210 nan 0.000 0.434 23 D N 5.762 125.806 120.400 -0.593 0.000 2.313 23 D HA 0.147 4.785 4.640 -0.004 0.000 0.239 23 D C 0.732 176.824 176.300 -0.346 0.000 1.142 23 D CA -0.212 53.565 54.000 -0.371 0.000 0.847 23 D CB 1.021 41.769 40.800 -0.087 0.000 1.082 23 D HN 0.245 nan 8.370 nan 0.000 0.480 24 F N 3.168 123.022 119.950 -0.160 0.000 2.043 24 F HA -0.168 4.357 4.527 -0.004 0.000 0.297 24 F C 2.676 178.357 175.800 -0.199 0.000 1.121 24 F CA 1.230 59.117 58.000 -0.189 0.000 1.199 24 F CB -0.481 38.481 39.000 -0.063 0.000 0.968 24 F HN 0.428 nan 8.300 nan 0.000 0.478 25 R N 0.125 120.661 120.500 0.060 0.000 2.062 25 R HA -0.150 4.188 4.340 -0.004 0.000 0.231 25 R C 2.281 178.556 176.300 -0.042 0.000 1.136 25 R CA 1.557 57.645 56.100 -0.020 0.000 0.948 25 R CB -0.318 29.974 30.300 -0.013 0.000 0.845 25 R HN 0.320 nan 8.270 nan 0.000 0.430 26 Q N 0.153 119.927 119.800 -0.044 0.000 2.020 26 Q HA -0.159 4.179 4.340 -0.004 0.000 0.202 26 Q C 1.623 177.573 176.000 -0.083 0.000 0.982 26 Q CA 1.635 57.406 55.803 -0.052 0.000 0.838 26 Q CB -0.089 28.623 28.738 -0.043 0.000 0.899 26 Q HN 0.491 nan 8.270 nan 0.000 0.423 27 D N -0.062 120.257 120.400 -0.135 0.000 2.183 27 D HA 0.003 4.641 4.640 -0.004 0.000 0.205 27 D C 1.888 178.071 176.300 -0.196 0.000 0.962 27 D CA 0.802 54.698 54.000 -0.173 0.000 0.849 27 D CB 0.328 40.985 40.800 -0.239 0.000 0.978 27 D HN 0.199 nan 8.370 nan 0.000 0.488 28 L N -1.056 120.017 121.223 -0.250 0.000 2.672 28 L HA 0.286 4.624 4.340 -0.004 0.000 0.236 28 L C 1.397 178.191 176.870 -0.126 0.000 1.092 28 L CA 0.370 55.015 54.840 -0.324 0.000 0.887 28 L CB 0.522 42.091 42.059 -0.817 0.000 1.168 28 L HN 0.051 nan 8.230 nan 0.000 0.502 29 G N -0.711 108.049 108.800 -0.067 0.000 2.143 29 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.249 29 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.249 29 G C -0.255 174.619 174.900 -0.044 0.000 0.981 29 G CA -0.340 44.774 45.100 0.023 0.000 0.665 29 G HN 0.267 nan 8.290 nan 0.000 0.528 30 W N 2.518 123.503 121.300 -0.525 0.000 1.395 30 W HA 0.383 5.041 4.660 -0.004 0.000 0.451 30 W C 1.808 177.578 176.519 -1.248 0.000 0.619 30 W CA -0.591 55.912 57.345 -1.403 0.000 2.212 30 W CB -0.478 28.457 29.460 -0.876 0.000 1.537 30 W HN 0.601 nan 8.180 nan 0.000 0.275 31 K N -0.784 119.228 120.400 -0.648 0.000 2.281 31 K HA -0.213 4.105 4.320 -0.004 0.000 0.203 31 K C 1.394 177.950 176.600 -0.074 0.000 1.046 31 K CA 1.810 57.978 56.287 -0.198 0.000 0.938 31 K CB -0.737 31.782 32.500 0.033 0.000 0.737 31 K HN 0.404 nan 8.250 nan 0.000 0.458 32 W N 1.352 122.735 121.300 0.138 0.000 2.519 32 W HA 0.178 4.837 4.660 -0.002 0.000 0.266 32 W C 0.101 176.832 176.519 0.353 0.000 1.253 32 W CA -0.515 56.959 57.345 0.216 0.000 1.274 32 W CB -0.480 29.060 29.460 0.134 0.000 1.114 32 W HN -0.298 nan 8.180 nan 0.000 0.596 33 V N 3.100 122.966 119.914 -0.080 0.000 2.521 33 V HA -0.062 4.056 4.120 -0.004 0.000 0.286 33 V C 1.238 177.456 176.094 0.206 0.000 1.034 33 V CA 0.192 62.529 62.300 0.062 0.000 1.045 33 V CB 0.494 32.104 31.823 -0.355 0.000 0.974 33 V HN 0.259 nan 8.190 nan 0.000 0.480 34 H N 2.160 121.331 119.070 0.168 0.000 2.506 34 H HA 0.292 4.846 4.556 -0.003 0.000 0.289 34 H C -0.005 175.415 175.328 0.153 0.000 1.009 34 H CA 0.183 56.344 56.048 0.188 0.000 1.303 34 H CB 1.194 31.148 29.762 0.319 0.000 1.453 34 H HN 0.539 nan 8.280 nan 0.000 0.526 35 E N 0.766 121.120 120.200 0.257 0.000 2.304 35 E HA 0.248 4.596 4.350 -0.004 0.000 0.277 35 E C -2.664 174.035 176.600 0.165 0.000 0.898 35 E CA -1.925 54.594 56.400 0.198 0.000 0.764 35 E CB 3.248 33.054 29.700 0.176 0.000 1.216 35 E HN 0.121 nan 8.360 nan 0.000 0.419 36 P HA 0.250 nan 4.420 nan 0.000 0.277 36 P C 0.398 177.907 177.300 0.349 0.000 1.271 36 P CA -0.460 62.800 63.100 0.266 0.000 0.795 36 P CB 1.380 33.248 31.700 0.281 0.000 1.101 37 K N -0.598 119.975 120.400 0.289 0.000 2.228 37 K HA 0.193 4.511 4.320 -0.004 0.000 0.202 37 K C 1.300 178.061 176.600 0.267 0.000 1.051 37 K CA 0.790 57.245 56.287 0.280 0.000 0.960 37 K CB -0.529 32.083 32.500 0.186 0.000 0.743 37 K HN 0.717 nan 8.250 nan 0.000 0.458 38 G N -0.171 108.725 108.800 0.161 0.000 2.663 38 G HA2 0.522 4.480 3.960 -0.004 0.000 0.299 38 G HA3 0.522 4.480 3.960 -0.004 0.000 0.299 38 G C -1.806 172.903 174.900 -0.318 0.000 1.372 38 G CA -0.658 44.204 45.100 -0.398 0.000 0.781 38 G HN 0.084 nan 8.290 nan 0.000 0.491 39 Y N -2.476 117.183 120.300 -1.069 0.000 2.713 39 Y HA 0.686 5.234 4.550 -0.004 0.000 0.335 39 Y C -2.186 173.321 175.900 -0.656 0.000 1.222 39 Y CA -2.410 55.370 58.100 -0.535 0.000 1.061 39 Y CB 0.860 39.198 38.460 -0.203 0.000 1.314 39 Y HN 0.517 nan 8.280 nan 0.000 0.453 40 Y N 2.131 122.328 120.300 -0.172 0.000 2.595 40 Y HA 0.598 5.145 4.550 -0.005 0.000 0.347 40 Y C 1.087 176.865 175.900 -0.204 0.000 1.025 40 Y CA 0.243 58.242 58.100 -0.167 0.000 1.295 40 Y CB 1.201 39.716 38.460 0.093 0.000 1.147 40 Y HN 0.925 nan 8.280 nan 0.000 0.515 41 A N 3.103 125.643 122.820 -0.467 0.000 1.929 41 A HA -0.031 4.287 4.320 -0.004 0.000 0.216 41 A C 0.754 178.390 177.584 0.087 0.000 1.176 41 A CA 1.017 52.937 52.037 -0.194 0.000 0.628 41 A CB -0.672 18.104 19.000 -0.374 0.000 0.816 41 A HN 0.990 nan 8.150 nan 0.000 0.444 42 N N -3.385 115.403 118.700 0.146 0.000 6.259 42 N HA -0.079 4.659 4.740 -0.004 0.000 0.399 42 N C -0.486 175.224 175.510 0.333 0.000 1.019 42 N CA 1.198 54.406 53.050 0.262 0.000 2.057 42 N CB -0.644 37.985 38.487 0.237 0.000 0.704 42 N HN 1.002 nan 8.380 nan 0.000 0.552 43 F N -2.774 117.224 119.950 0.080 0.000 2.741 43 F HA 0.772 5.297 4.527 -0.005 0.000 0.313 43 F C -1.367 174.474 175.800 0.069 0.000 1.153 43 F CA -1.139 56.893 58.000 0.054 0.000 0.931 43 F CB 0.908 39.922 39.000 0.024 0.000 1.335 43 F HN 0.489 nan 8.300 nan 0.000 0.460 44 c N 2.251 120.932 118.600 0.136 0.000 2.351 44 c HA 0.896 5.464 4.570 -0.004 0.000 0.326 44 c C -0.270 173.874 174.090 0.090 0.000 1.272 44 c CA -0.116 56.222 56.329 0.015 0.000 1.650 44 c CB 0.362 42.911 42.510 0.065 0.000 2.257 44 c HN 0.975 nan 8.230 nan 0.000 0.505 45 S N 1.921 117.613 115.700 -0.013 0.000 2.570 45 S HA 0.938 5.406 4.470 -0.004 0.000 0.270 45 S C -0.761 173.861 174.600 0.037 0.000 1.149 45 S CA 0.181 58.431 58.200 0.083 0.000 0.837 45 S CB 1.612 64.929 63.200 0.195 0.000 1.124 45 S HN 2.406 nan 8.310 nan 0.000 0.465 46 G N 1.169 110.005 108.800 0.060 0.000 2.528 46 G HA2 0.291 4.249 3.960 -0.004 0.000 0.681 46 G HA3 0.291 4.249 3.960 -0.004 0.000 0.681 46 G C -3.599 171.330 174.900 0.048 0.000 1.340 46 G CA -0.821 44.306 45.100 0.046 0.000 0.855 46 G HN 0.733 nan 8.290 nan 0.000 0.649 47 P HA 0.338 nan 4.420 nan 0.000 0.267 47 P C 0.185 177.512 177.300 0.046 0.000 1.201 47 P CA -0.233 62.895 63.100 0.046 0.000 0.775 47 P CB 0.669 32.394 31.700 0.041 0.000 0.854 48 c N 4.302 122.932 118.600 0.051 0.000 2.787 48 c HA 0.300 4.868 4.570 -0.004 0.000 0.265 48 c C -1.777 172.350 174.090 0.062 0.000 1.190 48 c CA -1.276 55.084 56.329 0.051 0.000 1.616 48 c CB -0.500 42.043 42.510 0.055 0.000 1.732 48 c HN 0.547 nan 8.230 nan 0.000 0.433 49 P HA -0.023 nan 4.420 nan 0.000 0.273 49 P C -0.476 176.895 177.300 0.117 0.000 1.250 49 P CA -0.193 62.958 63.100 0.085 0.000 0.793 49 P CB 0.612 32.353 31.700 0.070 0.000 1.011 50 Y N 1.739 122.044 120.300 0.007 0.000 2.865 50 Y HA -0.070 4.478 4.550 -0.004 0.000 0.338 50 Y C 1.536 177.437 175.900 0.002 0.000 1.269 50 Y CA 0.755 58.858 58.100 0.005 0.000 1.585 50 Y CB -0.753 37.709 38.460 0.002 0.000 1.224 50 Y HN 0.370 nan 8.280 nan 0.000 0.554 51 L N 2.406 123.364 121.223 -0.441 0.000 5.044 51 L HA -0.322 4.016 4.340 -0.004 0.000 0.412 51 L C 0.778 177.533 176.870 -0.191 0.000 0.971 51 L CA 0.996 55.577 54.840 -0.431 0.000 1.411 51 L CB -0.977 40.727 42.059 -0.593 0.000 1.884 51 L HN 0.667 nan 8.230 nan 0.000 0.631 52 R N 1.283 121.721 120.500 -0.103 0.000 2.291 52 R HA 0.270 4.608 4.340 -0.004 0.000 0.333 52 R C 0.805 177.075 176.300 -0.051 0.000 1.082 52 R CA 0.814 56.876 56.100 -0.063 0.000 0.948 52 R CB 0.530 30.817 30.300 -0.022 0.000 1.009 52 R HN 0.208 nan 8.270 nan 0.000 0.460 53 S N 2.084 117.746 115.700 -0.064 0.000 3.491 53 S HA -0.247 4.221 4.470 -0.004 0.000 0.371 53 S C -0.012 174.570 174.600 -0.030 0.000 0.980 53 S CA 0.726 58.897 58.200 -0.048 0.000 1.204 53 S CB -1.095 62.083 63.200 -0.036 0.000 0.915 53 S HN 0.823 nan 8.310 nan 0.000 0.482 54 A N 0.629 123.425 122.820 -0.042 0.000 2.522 54 A HA 0.271 4.589 4.320 -0.004 0.000 0.256 54 A C 1.182 178.762 177.584 -0.006 0.000 1.086 54 A CA 0.211 52.237 52.037 -0.019 0.000 0.763 54 A CB 0.200 19.179 19.000 -0.036 0.000 1.024 54 A HN 0.487 nan 8.150 nan 0.000 0.502 55 D N 1.452 121.861 120.400 0.015 0.000 2.084 55 D HA -0.049 4.589 4.640 -0.004 0.000 0.196 55 D C 1.234 177.548 176.300 0.023 0.000 0.985 55 D CA 2.227 56.238 54.000 0.019 0.000 0.826 55 D CB 0.172 40.990 40.800 0.030 0.000 0.978 55 D HN 0.719 nan 8.370 nan 0.000 0.456 56 T N -5.104 109.476 114.554 0.042 0.000 2.693 56 T HA 0.379 4.727 4.350 -0.004 0.000 0.278 56 T C 1.156 175.891 174.700 0.060 0.000 0.994 56 T CA -0.154 61.976 62.100 0.050 0.000 1.033 56 T CB 0.902 69.810 68.868 0.066 0.000 1.342 56 T HN -0.151 nan 8.240 nan 0.000 0.538 57 T N 0.115 114.709 114.554 0.066 0.000 2.777 57 T HA -0.138 4.210 4.350 -0.004 0.000 0.266 57 T C 1.656 176.404 174.700 0.080 0.000 1.040 57 T CA 1.619 63.756 62.100 0.062 0.000 1.141 57 T CB -0.732 68.171 68.868 0.057 0.000 0.868 57 T HN 0.745 nan 8.240 nan 0.000 0.444 58 H N 1.392 120.474 119.070 0.019 0.000 2.352 58 H HA -0.069 4.485 4.556 -0.004 0.000 0.299 58 H C 2.265 177.613 175.328 0.033 0.000 1.097 58 H CA 1.788 57.847 56.048 0.018 0.000 1.311 58 H CB -0.173 29.593 29.762 0.007 0.000 1.377 58 H HN 0.275 nan 8.280 nan 0.000 0.504 59 S N -0.323 115.464 115.700 0.144 0.000 2.368 59 S HA -0.132 4.336 4.470 -0.004 0.000 0.225 59 S C 2.210 176.842 174.600 0.053 0.000 1.030 59 S CA 1.702 59.961 58.200 0.098 0.000 0.999 59 S CB -0.385 62.866 63.200 0.085 0.000 0.844 59 S HN 0.529 nan 8.310 nan 0.000 0.459 60 T N 2.142 116.726 114.554 0.049 0.000 2.708 60 T HA -0.042 4.306 4.350 -0.004 0.000 0.266 60 T C 1.973 176.762 174.700 0.148 0.000 1.037 60 T CA 1.251 63.399 62.100 0.080 0.000 1.146 60 T CB -0.446 68.453 68.868 0.052 0.000 0.865 60 T HN 0.202 nan 8.240 nan 0.000 0.435 61 V N 1.617 121.560 119.914 0.048 0.000 2.358 61 V HA -0.070 4.048 4.120 -0.004 0.000 0.246 61 V C 2.521 178.616 176.094 0.003 0.000 1.047 61 V CA 1.114 63.423 62.300 0.015 0.000 1.035 61 V CB -0.585 31.195 31.823 -0.073 0.000 0.658 61 V HN 0.378 nan 8.190 nan 0.000 0.452 62 L N 0.649 121.820 121.223 -0.087 0.000 2.093 62 L HA -0.039 4.299 4.340 -0.004 0.000 0.208 62 L C 2.605 179.538 176.870 0.106 0.000 1.085 62 L CA 2.224 57.048 54.840 -0.025 0.000 0.755 62 L CB -1.834 40.151 42.059 -0.123 0.000 0.904 62 L HN 0.461 nan 8.230 nan 0.000 0.435 63 G N -0.265 108.613 108.800 0.130 0.000 2.422 63 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.218 63 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.218 63 G C 1.646 176.661 174.900 0.191 0.000 1.146 63 G CA 0.710 45.920 45.100 0.184 0.000 0.769 63 G HN 0.314 nan 8.290 nan 0.000 0.547 64 L N -0.852 120.465 121.223 0.157 0.000 2.068 64 L HA 0.165 4.503 4.340 -0.004 0.000 0.204 64 L C 2.459 179.295 176.870 -0.057 0.000 1.076 64 L CA 1.406 56.165 54.840 -0.135 0.000 0.753 64 L CB -0.836 41.025 42.059 -0.330 0.000 0.910 64 L HN 0.302 nan 8.230 nan 0.000 0.439 65 Y N 0.587 120.841 120.300 -0.076 0.000 2.128 65 Y HA -0.308 4.240 4.550 -0.004 0.000 0.284 65 Y C 2.639 178.514 175.900 -0.041 0.000 1.154 65 Y CA 2.334 60.397 58.100 -0.062 0.000 1.149 65 Y CB -0.464 37.961 38.460 -0.058 0.000 0.976 65 Y HN 0.467 nan 8.280 nan 0.000 0.505 66 N N -0.955 117.780 118.700 0.059 0.000 2.223 66 N HA -0.178 4.560 4.740 -0.004 0.000 0.185 66 N C 1.440 176.908 175.510 -0.071 0.000 1.016 66 N CA 1.830 54.882 53.050 0.004 0.000 0.863 66 N CB -0.098 38.437 38.487 0.079 0.000 0.983 66 N HN 0.403 nan 8.380 nan 0.000 0.429 67 T N 1.282 115.797 114.554 -0.064 0.000 2.821 67 T HA -0.019 4.329 4.350 -0.004 0.000 0.267 67 T C 1.917 176.545 174.700 -0.119 0.000 1.046 67 T CA 0.786 62.843 62.100 -0.071 0.000 1.139 67 T CB 0.037 68.866 68.868 -0.065 0.000 0.871 67 T HN 0.216 nan 8.240 nan 0.000 0.454 68 L N 0.033 121.144 121.223 -0.186 0.000 2.307 68 L HA 0.215 4.553 4.340 -0.004 0.000 0.211 68 L C 0.225 176.948 176.870 -0.244 0.000 1.099 68 L CA 0.607 55.326 54.840 -0.201 0.000 0.816 68 L CB -0.122 41.810 42.059 -0.211 0.000 0.952 68 L HN 0.141 nan 8.230 nan 0.000 0.455 69 N N -0.178 118.310 118.700 -0.354 0.000 2.813 69 N HA 0.129 4.867 4.740 -0.004 0.000 0.282 69 N C -2.011 173.376 175.510 -0.206 0.000 1.748 69 N CA -0.907 51.938 53.050 -0.342 0.000 0.860 69 N CB 0.728 38.828 38.487 -0.645 0.000 1.204 69 N HN -0.042 nan 8.380 nan 0.000 0.490 70 P HA -0.177 nan 4.420 nan 0.000 0.228 70 P C 0.774 178.059 177.300 -0.024 0.000 1.151 70 P CA 1.127 64.195 63.100 -0.054 0.000 0.770 70 P CB 0.487 32.163 31.700 -0.040 0.000 0.786 71 E N 0.563 120.744 120.200 -0.032 0.000 2.299 71 E HA -0.034 4.314 4.350 -0.004 0.000 0.193 71 E C 1.764 178.374 176.600 0.017 0.000 0.998 71 E CA 0.840 57.235 56.400 -0.007 0.000 0.851 71 E CB -0.962 28.731 29.700 -0.013 0.000 0.795 71 E HN 0.140 nan 8.360 nan 0.000 0.492 72 A N 1.090 123.927 122.820 0.029 0.000 2.119 72 A HA 0.040 4.358 4.320 -0.004 0.000 0.217 72 A C 1.298 178.936 177.584 0.090 0.000 1.153 72 A CA 0.876 52.965 52.037 0.087 0.000 0.692 72 A CB -0.324 18.790 19.000 0.190 0.000 0.799 72 A HN 0.204 nan 8.150 nan 0.000 0.458 73 S N -2.410 113.333 115.700 0.071 0.000 3.587 73 S HA -0.190 4.278 4.470 -0.004 0.000 0.337 73 S C 0.400 175.054 174.600 0.089 0.000 1.119 73 S CA 0.562 58.803 58.200 0.067 0.000 0.976 73 S CB -1.924 61.306 63.200 0.051 0.000 0.922 73 S HN 1.665 nan 8.310 nan 0.000 0.503 74 A N 1.166 124.065 122.820 0.132 0.000 2.969 74 A HA 0.668 4.985 4.320 -0.004 0.000 0.328 74 A C 0.260 177.930 177.584 0.143 0.000 1.355 74 A CA 0.228 52.350 52.037 0.141 0.000 1.018 74 A CB 0.458 19.561 19.000 0.172 0.000 1.159 74 A HN 0.507 nan 8.150 nan 0.000 0.505 75 S N 1.747 117.511 115.700 0.107 0.000 2.537 75 S HA 0.767 5.235 4.470 -0.004 0.000 0.301 75 S C -2.858 171.797 174.600 0.093 0.000 1.092 75 S CA -1.364 56.894 58.200 0.097 0.000 1.048 75 S CB 0.878 64.124 63.200 0.077 0.000 1.053 75 S HN 0.352 nan 8.310 nan 0.000 0.501 76 P HA 0.301 nan 4.420 nan 0.000 0.272 76 P C -1.013 176.332 177.300 0.076 0.000 1.230 76 P CA -0.443 62.712 63.100 0.091 0.000 0.788 76 P CB 0.404 32.155 31.700 0.085 0.000 0.949 77 C N 1.998 121.341 119.300 0.071 0.000 2.529 77 C HA 0.435 4.893 4.460 -0.004 0.000 0.329 77 C C 0.320 175.345 174.990 0.059 0.000 1.194 77 C CA -0.582 58.474 59.018 0.064 0.000 1.779 77 C CB 0.626 28.404 27.740 0.063 0.000 2.322 77 C HN 0.741 nan 8.230 nan 0.000 0.500 78 c N 6.249 124.885 118.600 0.061 0.000 2.540 78 c HA 0.616 5.184 4.570 -0.004 0.000 0.377 78 c C 0.173 174.301 174.090 0.064 0.000 1.274 78 c CA 0.073 56.435 56.329 0.056 0.000 1.718 78 c CB -2.162 40.381 42.510 0.056 0.000 2.391 78 c HN 0.782 nan 8.230 nan 0.000 0.565 79 V N 4.337 124.284 119.914 0.055 0.000 3.130 79 V HA 0.748 4.866 4.120 -0.004 0.000 0.310 79 V C -2.857 173.266 176.094 0.050 0.000 1.158 79 V CA -2.615 59.721 62.300 0.059 0.000 1.029 79 V CB 1.474 33.329 31.823 0.054 0.000 1.057 79 V HN 0.547 nan 8.190 nan 0.000 0.436 80 P HA 0.208 nan 4.420 nan 0.000 0.267 80 P C -0.245 177.075 177.300 0.033 0.000 1.200 80 P CA 0.327 63.455 63.100 0.047 0.000 0.772 80 P CB 0.800 32.536 31.700 0.060 0.000 0.855 81 Q N 1.223 121.037 119.800 0.023 0.000 2.618 81 Q HA 0.080 4.418 4.340 -0.004 0.000 0.209 81 Q C -0.477 175.532 176.000 0.016 0.000 0.797 81 Q CA 0.190 56.002 55.803 0.015 0.000 0.888 81 Q CB 0.591 29.332 28.738 0.005 0.000 1.244 81 Q HN 0.428 nan 8.270 nan 0.000 0.626 82 D N 1.327 121.733 120.400 0.011 0.000 2.256 82 D HA 0.424 5.062 4.640 -0.004 0.000 0.240 82 D C -0.889 175.425 176.300 0.024 0.000 1.062 82 D CA -0.094 53.914 54.000 0.013 0.000 0.832 82 D CB 1.819 42.619 40.800 0.001 0.000 1.135 82 D HN 0.133 nan 8.370 nan 0.000 0.484 83 L N 1.136 122.380 121.223 0.035 0.000 2.301 83 L HA 0.489 4.827 4.340 -0.004 0.000 0.264 83 L C 0.318 177.220 176.870 0.053 0.000 1.016 83 L CA -0.766 54.105 54.840 0.052 0.000 0.821 83 L CB 2.077 44.174 42.059 0.063 0.000 1.346 83 L HN 0.154 nan 8.230 nan 0.000 0.429 84 E N 1.385 121.626 120.200 0.070 0.000 2.343 84 E HA 0.467 4.815 4.350 -0.004 0.000 0.270 84 E C -2.594 174.052 176.600 0.077 0.000 0.895 84 E CA -1.825 54.614 56.400 0.067 0.000 0.767 84 E CB 2.662 32.402 29.700 0.067 0.000 1.248 84 E HN 0.292 nan 8.360 nan 0.000 0.440 85 P HA 0.240 nan 4.420 nan 0.000 0.277 85 P C -1.071 176.264 177.300 0.057 0.000 1.271 85 P CA -0.500 62.634 63.100 0.057 0.000 0.795 85 P CB 1.039 32.766 31.700 0.045 0.000 1.101 86 L N 0.053 121.298 121.223 0.036 0.000 2.438 86 L HA 0.439 4.777 4.340 -0.004 0.000 0.270 86 L C -0.726 176.158 176.870 0.023 0.000 0.972 86 L CA -0.052 54.800 54.840 0.020 0.000 0.831 86 L CB 1.974 43.986 42.059 -0.078 0.000 1.273 86 L HN 0.245 nan 8.230 nan 0.000 0.405 87 T N 6.232 120.809 114.554 0.039 0.000 2.799 87 T HA 0.683 5.030 4.350 -0.004 0.000 0.286 87 T C -0.180 174.546 174.700 0.044 0.000 0.973 87 T CA -0.124 61.999 62.100 0.038 0.000 1.035 87 T CB 0.531 69.423 68.868 0.039 0.000 0.932 87 T HN 0.575 nan 8.240 nan 0.000 0.469 88 I N 0.591 121.185 120.570 0.040 0.000 2.892 88 I HA 0.851 5.019 4.170 -0.004 0.000 0.306 88 I C -1.549 174.609 176.117 0.068 0.000 1.078 88 I CA -1.661 59.663 61.300 0.040 0.000 1.032 88 I CB 1.966 39.940 38.000 -0.044 0.000 1.229 88 I HN 0.401 nan 8.210 nan 0.000 0.435 89 L N 5.144 126.410 121.223 0.072 0.000 2.349 89 L HA 0.648 4.985 4.340 -0.004 0.000 0.278 89 L C -1.312 175.622 176.870 0.106 0.000 0.996 89 L CA -0.228 54.612 54.840 -0.001 0.000 0.825 89 L CB 1.337 43.384 42.059 -0.020 0.000 1.243 89 L HN 0.710 nan 8.230 nan 0.000 0.412 90 Y N 2.625 122.861 120.300 -0.106 0.000 2.638 90 Y HA 0.760 5.308 4.550 -0.004 0.000 0.339 90 Y C -1.805 173.982 175.900 -0.189 0.000 1.084 90 Y CA -1.531 56.594 58.100 0.041 0.000 1.068 90 Y CB 1.005 39.577 38.460 0.186 0.000 1.294 90 Y HN 0.462 nan 8.280 nan 0.000 0.480 91 Y N 0.328 120.651 120.300 0.038 0.000 2.446 91 Y HA 0.653 5.201 4.550 -0.004 0.000 0.338 91 Y C -0.750 175.182 175.900 0.054 0.000 1.055 91 Y CA -1.360 56.671 58.100 -0.115 0.000 1.101 91 Y CB 2.382 40.710 38.460 -0.220 0.000 1.221 91 Y HN 0.522 nan 8.280 nan 0.000 0.460 92 V N 3.520 123.481 119.914 0.079 0.000 2.305 92 V HA 0.575 4.693 4.120 -0.004 0.000 0.275 92 V C 0.529 176.664 176.094 0.068 0.000 1.020 92 V CA 0.156 62.493 62.300 0.061 0.000 0.811 92 V CB 0.274 32.087 31.823 -0.018 0.000 1.031 92 V HN 1.139 nan 8.190 nan 0.000 0.439 93 G N 5.466 114.325 108.800 0.098 0.000 2.652 93 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.278 93 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.278 93 G C 0.550 175.514 174.900 0.106 0.000 1.263 93 G CA 0.296 45.442 45.100 0.077 0.000 0.966 93 G HN 0.544 nan 8.290 nan 0.000 0.544 94 R N 1.125 121.684 120.500 0.099 0.000 2.596 94 R HA 0.347 4.685 4.340 -0.004 0.000 0.369 94 R C 0.100 176.530 176.300 0.216 0.000 1.042 94 R CA 0.472 56.643 56.100 0.119 0.000 1.120 94 R CB 0.146 30.473 30.300 0.045 0.000 1.353 94 R HN 0.433 nan 8.270 nan 0.000 0.564 95 T N 4.765 119.413 114.554 0.157 0.000 2.767 95 T HA 0.330 4.678 4.350 -0.004 0.000 0.284 95 T C -2.508 172.045 174.700 -0.245 0.000 0.973 95 T CA -1.421 60.680 62.100 0.001 0.000 0.996 95 T CB 2.287 71.121 68.868 -0.058 0.000 0.927 95 T HN 0.019 nan 8.240 nan 0.000 0.456 96 P HA 0.371 nan 4.420 nan 0.000 0.284 96 P C -1.003 175.912 177.300 -0.643 0.000 1.253 96 P CA -0.741 61.785 63.100 -0.956 0.000 0.800 96 P CB 0.950 32.227 31.700 -0.706 0.000 0.961 97 K N 1.942 121.871 120.400 -0.784 0.000 2.471 97 K HA 0.436 4.754 4.320 -0.004 0.000 0.252 97 K C -1.073 175.203 176.600 -0.540 0.000 0.938 97 K CA -0.938 54.936 56.287 -0.689 0.000 0.796 97 K CB 2.523 34.355 32.500 -1.114 0.000 1.161 97 K HN 0.207 nan 8.250 nan 0.000 0.425 98 V N 2.592 122.329 119.914 -0.295 0.000 2.357 98 V HA 0.342 4.460 4.120 -0.004 0.000 0.284 98 V C -0.167 175.883 176.094 -0.073 0.000 1.018 98 V CA -0.559 61.651 62.300 -0.151 0.000 0.841 98 V CB 1.464 33.222 31.823 -0.108 0.000 0.991 98 V HN 0.723 nan 8.190 nan 0.000 0.437 99 E N 3.210 123.416 120.200 0.010 0.000 2.314 99 E HA 0.445 4.792 4.350 -0.004 0.000 0.272 99 E C -1.218 175.409 176.600 0.046 0.000 0.884 99 E CA -0.702 55.729 56.400 0.051 0.000 0.753 99 E CB 2.303 32.093 29.700 0.151 0.000 1.213 99 E HN 0.688 nan 8.360 nan 0.000 0.432 100 Q N 3.709 123.528 119.800 0.031 0.000 2.340 100 Q HA 0.331 4.669 4.340 -0.004 0.000 0.259 100 Q C -1.410 174.609 176.000 0.032 0.000 0.964 100 Q CA -0.815 55.005 55.803 0.029 0.000 0.900 100 Q CB 0.769 29.521 28.738 0.024 0.000 1.228 100 Q HN 0.355 nan 8.270 nan 0.000 0.449 101 L N 2.886 124.129 121.223 0.034 0.000 2.289 101 L HA 0.354 4.692 4.340 -0.004 0.000 0.285 101 L C 0.087 176.985 176.870 0.048 0.000 1.049 101 L CA 0.123 54.989 54.840 0.043 0.000 0.804 101 L CB 1.627 43.722 42.059 0.059 0.000 1.195 101 L HN 0.663 nan 8.230 nan 0.000 0.428 102 S N 2.414 118.145 115.700 0.051 0.000 2.601 102 S HA 0.328 4.796 4.470 -0.004 0.000 0.271 102 S C 0.284 174.925 174.600 0.067 0.000 1.305 102 S CA -0.699 57.533 58.200 0.052 0.000 1.022 102 S CB 0.538 63.764 63.200 0.043 0.000 0.940 102 S HN 0.634 nan 8.310 nan 0.000 0.525 103 N N 0.682 119.422 118.700 0.067 0.000 2.686 103 N HA -0.134 4.604 4.740 -0.004 0.000 0.261 103 N C 0.020 175.593 175.510 0.105 0.000 1.001 103 N CA 0.704 53.801 53.050 0.079 0.000 0.764 103 N CB -0.864 37.665 38.487 0.069 0.000 0.898 103 N HN 0.633 nan 8.380 nan 0.000 0.544 104 M N -1.064 118.607 119.600 0.118 0.000 2.534 104 M HA 0.127 4.605 4.480 -0.004 0.000 0.263 104 M C 0.508 176.968 176.300 0.266 0.000 1.152 104 M CA 0.693 56.093 55.300 0.166 0.000 1.145 104 M CB 0.508 33.151 32.600 0.072 0.000 1.333 104 M HN -0.045 nan 8.290 nan 0.000 0.477 105 V N 1.074 121.115 119.914 0.211 0.000 2.495 105 V HA 0.339 4.457 4.120 -0.004 0.000 0.298 105 V C -0.142 176.039 176.094 0.145 0.000 1.031 105 V CA -0.966 61.468 62.300 0.223 0.000 0.871 105 V CB 2.449 34.409 31.823 0.230 0.000 0.988 105 V HN -0.143 nan 8.190 nan 0.000 0.432 106 V N 5.831 125.826 119.914 0.135 0.000 2.432 106 V HA 0.307 4.425 4.120 -0.004 0.000 0.271 106 V C 0.941 177.062 176.094 0.044 0.000 1.046 106 V CA -0.260 62.093 62.300 0.088 0.000 0.945 106 V CB 1.275 33.155 31.823 0.096 0.000 0.992 106 V HN 0.826 nan 8.190 nan 0.000 0.471 107 K N 2.402 122.808 120.400 0.011 0.000 2.348 107 K HA 0.226 4.544 4.320 -0.004 0.000 0.194 107 K C 0.600 177.153 176.600 -0.078 0.000 1.052 107 K CA 0.450 56.710 56.287 -0.045 0.000 1.004 107 K CB 0.791 33.274 32.500 -0.027 0.000 0.873 107 K HN 0.801 nan 8.250 nan 0.000 0.523 108 S N -1.060 114.617 115.700 -0.039 0.000 2.570 108 S HA 0.558 5.026 4.470 -0.004 0.000 0.270 108 S C -0.520 174.074 174.600 -0.011 0.000 1.149 108 S CA -1.047 57.131 58.200 -0.038 0.000 0.837 108 S CB 1.539 64.719 63.200 -0.034 0.000 1.124 108 S HN 0.066 nan 8.310 nan 0.000 0.465 109 c N 1.116 119.712 118.600 -0.008 0.000 2.771 109 c HA 0.987 5.554 4.570 -0.004 0.000 0.333 109 c C -0.372 173.721 174.090 0.004 0.000 1.267 109 c CA -0.766 55.568 56.329 0.007 0.000 1.721 109 c CB 1.494 44.011 42.510 0.011 0.000 2.222 109 c HN 1.197 nan 8.230 nan 0.000 0.485 110 K N -0.695 119.713 120.400 0.013 0.000 2.499 110 K HA 0.729 5.047 4.320 -0.004 0.000 0.277 110 K C -1.876 174.736 176.600 0.021 0.000 1.025 110 K CA -0.470 55.822 56.287 0.009 0.000 0.900 110 K CB 0.830 33.334 32.500 0.007 0.000 1.494 110 K HN 0.547 nan 8.250 nan 0.000 0.442 111 c N 1.758 120.369 118.600 0.020 0.000 2.251 111 c HA 0.611 5.178 4.570 -0.004 0.000 0.323 111 c C -0.238 173.878 174.090 0.043 0.000 1.241 111 c CA -0.115 56.233 56.329 0.033 0.000 1.601 111 c CB 0.054 42.581 42.510 0.029 0.000 2.251 111 c HN 0.722 nan 8.230 nan 0.000 0.488 112 S N 0.000 115.732 115.700 0.054 0.000 2.498 112 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 112 S CA 0.000 58.239 58.200 0.065 0.000 1.107 112 S CB 0.000 63.228 63.200 0.047 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517