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 3d7q_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXDKLNEYRT KVRQLLTKHL QYKXXXGDVE VEQIFDEEHD HYQIISVGWN DATA SEQUENCE NQHRIYGPIX HLDIKNNKIW IQQNTTEADI ALELXEXGID KQDIVIGFHT DATA SEQUENCE PKXRQLSGFA VE 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 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.859 174.900 -0.068 0.000 0.946 0 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 3 K N 1.054 121.322 120.400 -0.220 0.000 2.026 3 K HA -0.087 4.234 4.320 0.003 0.000 0.208 3 K C 2.113 178.424 176.600 -0.481 0.000 1.048 3 K CA 0.994 57.009 56.287 -0.453 0.000 0.929 3 K CB 0.047 32.275 32.500 -0.452 0.000 0.713 3 K HN -0.038 nan 8.250 nan 0.000 0.439 4 L N 1.972 123.056 121.223 -0.232 0.000 2.012 4 L HA -0.212 4.130 4.340 0.003 0.000 0.210 4 L C 1.597 178.445 176.870 -0.036 0.000 1.073 4 L CA 1.873 56.663 54.840 -0.084 0.000 0.748 4 L CB -0.850 41.190 42.059 -0.032 0.000 0.891 4 L HN 0.267 nan 8.230 nan 0.000 0.431 5 N N -0.435 118.233 118.700 -0.054 0.000 2.270 5 N HA -0.185 4.557 4.740 0.003 0.000 0.181 5 N C 1.788 177.287 175.510 -0.018 0.000 1.016 5 N CA 1.193 54.228 53.050 -0.025 0.000 0.870 5 N CB -0.093 38.379 38.487 -0.025 0.000 0.979 5 N HN 0.564 nan 8.380 nan 0.000 0.431 6 E N -0.260 119.916 120.200 -0.040 0.000 2.077 6 E HA -0.189 4.162 4.350 0.003 0.000 0.193 6 E C 1.190 177.882 176.600 0.155 0.000 0.989 6 E CA 0.977 57.388 56.400 0.018 0.000 0.800 6 E CB -0.005 29.677 29.700 -0.031 0.000 0.746 6 E HN 0.288 nan 8.360 nan 0.000 0.452 7 Y N 0.781 121.054 120.300 -0.044 0.000 2.263 7 Y HA -0.033 4.519 4.550 0.004 0.000 0.292 7 Y C 2.446 178.268 175.900 -0.129 0.000 1.130 7 Y CA 0.858 58.923 58.100 -0.058 0.000 1.179 7 Y CB -0.538 37.911 38.460 -0.019 0.000 0.998 7 Y HN 0.035 nan 8.280 nan 0.000 0.532 8 R N -0.695 119.819 120.500 0.023 0.000 2.080 8 R HA -0.146 4.196 4.340 0.003 0.000 0.236 8 R C 2.228 178.383 176.300 -0.241 0.000 1.137 8 R CA 2.120 58.106 56.100 -0.190 0.000 0.943 8 R CB -0.778 29.470 30.300 -0.088 0.000 0.846 8 R HN 0.204 nan 8.270 nan 0.000 0.431 9 T N 1.103 115.596 114.554 -0.101 0.000 2.652 9 T HA -0.176 4.176 4.350 0.003 0.000 0.267 9 T C 1.691 176.336 174.700 -0.091 0.000 1.039 9 T CA 1.542 63.595 62.100 -0.078 0.000 1.153 9 T CB -0.095 68.760 68.868 -0.022 0.000 0.863 9 T HN 0.287 nan 8.240 nan 0.000 0.428 10 K N 0.298 120.664 120.400 -0.056 0.000 2.097 10 K HA 0.023 4.345 4.320 0.003 0.000 0.205 10 K C 2.356 178.890 176.600 -0.110 0.000 1.050 10 K CA 0.702 56.958 56.287 -0.052 0.000 0.938 10 K CB -0.329 32.167 32.500 -0.008 0.000 0.718 10 K HN 0.118 nan 8.250 nan 0.000 0.442 11 V N 1.435 121.234 119.914 -0.190 0.000 2.358 11 V HA -0.230 3.891 4.120 0.003 0.000 0.246 11 V C 2.162 178.052 176.094 -0.339 0.000 1.047 11 V CA 1.660 63.804 62.300 -0.260 0.000 1.035 11 V CB -0.381 31.224 31.823 -0.363 0.000 0.658 11 V HN 0.266 nan 8.190 nan 0.000 0.452 12 R N -0.681 119.539 120.500 -0.467 0.000 2.115 12 R HA -0.136 4.205 4.340 0.003 0.000 0.230 12 R C 2.373 178.630 176.300 -0.073 0.000 1.111 12 R CA 1.251 57.077 56.100 -0.457 0.000 0.976 12 R CB -0.231 29.822 30.300 -0.412 0.000 0.870 12 R HN 0.588 nan 8.270 nan 0.000 0.445 13 Q N 0.453 120.219 119.800 -0.056 0.000 2.119 13 Q HA -0.098 4.243 4.340 0.003 0.000 0.201 13 Q C 2.193 178.213 176.000 0.035 0.000 0.972 13 Q CA 1.026 56.835 55.803 0.010 0.000 0.847 13 Q CB 0.022 28.757 28.738 -0.006 0.000 0.903 13 Q HN 0.339 nan 8.270 nan 0.000 0.433 14 L N 0.251 121.489 121.223 0.025 0.000 2.072 14 L HA -0.150 4.192 4.340 0.003 0.000 0.205 14 L C 2.025 179.007 176.870 0.187 0.000 1.079 14 L CA 0.936 55.830 54.840 0.090 0.000 0.752 14 L CB -0.046 42.052 42.059 0.065 0.000 0.906 14 L HN 0.243 nan 8.230 nan 0.000 0.436 15 L N -0.755 120.557 121.223 0.148 0.000 2.056 15 L HA -0.199 4.143 4.340 0.003 0.000 0.207 15 L C 2.523 179.557 176.870 0.274 0.000 1.078 15 L CA 1.646 56.629 54.840 0.238 0.000 0.749 15 L CB -0.771 41.450 42.059 0.271 0.000 0.901 15 L HN 0.263 nan 8.230 nan 0.000 0.433 16 T N -0.487 114.229 114.554 0.270 0.000 2.720 16 T HA -0.258 4.094 4.350 0.003 0.000 0.268 16 T C 1.917 176.671 174.700 0.090 0.000 1.037 16 T CA 1.568 63.776 62.100 0.180 0.000 1.144 16 T CB -0.097 68.877 68.868 0.178 0.000 0.864 16 T HN 0.249 nan 8.240 nan 0.000 0.444 17 K N 0.138 120.570 120.400 0.054 0.000 2.032 17 K HA -0.199 4.123 4.320 0.003 0.000 0.209 17 K C 2.151 178.697 176.600 -0.090 0.000 1.048 17 K CA 1.561 57.820 56.287 -0.047 0.000 0.927 17 K CB -0.211 32.222 32.500 -0.112 0.000 0.712 17 K HN 0.467 nan 8.250 nan 0.000 0.441 18 H N 0.321 119.410 119.070 0.033 0.000 2.457 18 H HA -0.090 4.467 4.556 0.002 0.000 0.294 18 H C 2.095 177.434 175.328 0.019 0.000 1.064 18 H CA 1.147 57.209 56.048 0.024 0.000 1.330 18 H CB 0.082 29.859 29.762 0.025 0.000 1.395 18 H HN 0.266 nan 8.280 nan 0.000 0.541 19 L N 0.626 121.921 121.223 0.120 0.000 2.217 19 L HA -0.154 4.187 4.340 0.003 0.000 0.211 19 L C 1.858 178.744 176.870 0.027 0.000 1.107 19 L CA 1.023 55.899 54.840 0.060 0.000 0.783 19 L CB 0.054 42.136 42.059 0.039 0.000 0.919 19 L HN 0.232 nan 8.230 nan 0.000 0.442 20 Q N -2.049 117.761 119.800 0.017 0.000 2.373 20 Q HA -0.099 4.243 4.340 0.003 0.000 0.210 20 Q C 2.247 178.243 176.000 -0.007 0.000 0.913 20 Q CA 1.114 56.917 55.803 -0.000 0.000 0.911 20 Q CB -0.237 28.498 28.738 -0.005 0.000 1.040 20 Q HN 0.708 nan 8.270 nan 0.000 0.521 21 Y N 3.091 123.381 120.300 -0.016 0.000 2.165 21 Y HA -0.212 4.340 4.550 0.003 0.000 0.286 21 Y C 1.478 177.382 175.900 0.007 0.000 1.155 21 Y CA 1.411 59.502 58.100 -0.015 0.000 1.164 21 Y CB -1.167 37.273 38.460 -0.033 0.000 0.978 21 Y HN 0.225 nan 8.280 nan 0.000 0.513 27 D N 0.915 121.372 120.400 0.094 0.000 2.736 27 D HA 0.520 5.162 4.640 0.003 0.000 0.293 27 D C -0.476 175.878 176.300 0.090 0.000 1.241 27 D CA -0.088 53.972 54.000 0.101 0.000 0.965 27 D CB 1.968 42.857 40.800 0.147 0.000 0.992 27 D HN 0.242 nan 8.370 nan 0.000 0.510 28 V N 1.412 121.351 119.914 0.042 0.000 2.459 28 V HA 0.284 4.406 4.120 0.003 0.000 0.295 28 V C 0.089 176.183 176.094 0.000 0.000 1.029 28 V CA -0.790 61.512 62.300 0.003 0.000 0.874 28 V CB 1.940 33.752 31.823 -0.018 0.000 0.985 28 V HN 0.227 nan 8.190 nan 0.000 0.438 29 E N 3.112 123.305 120.200 -0.012 0.000 2.191 29 E HA 0.456 4.808 4.350 0.003 0.000 0.278 29 E C -0.973 175.602 176.600 -0.041 0.000 0.972 29 E CA -0.583 55.806 56.400 -0.017 0.000 0.804 29 E CB 2.411 32.105 29.700 -0.010 0.000 1.110 29 E HN 0.357 nan 8.360 nan 0.000 0.394 30 V N 3.643 123.535 119.914 -0.037 0.000 2.350 30 V HA 0.178 4.299 4.120 0.003 0.000 0.276 30 V C 0.179 176.239 176.094 -0.056 0.000 1.028 30 V CA -0.500 61.771 62.300 -0.048 0.000 0.860 30 V CB 0.884 32.690 31.823 -0.029 0.000 0.990 30 V HN 0.462 nan 8.190 nan 0.000 0.453 31 E N 3.405 123.560 120.200 -0.075 0.000 2.227 31 E HA 0.389 4.741 4.350 0.003 0.000 0.268 31 E C -0.731 175.795 176.600 -0.122 0.000 0.907 31 E CA -0.686 55.660 56.400 -0.090 0.000 0.786 31 E CB 2.602 32.258 29.700 -0.074 0.000 1.191 31 E HN 0.660 nan 8.360 nan 0.000 0.411 32 Q N 2.280 121.965 119.800 -0.193 0.000 2.257 32 Q HA 0.431 4.773 4.340 0.003 0.000 0.255 32 Q C -0.862 174.956 176.000 -0.303 0.000 0.920 32 Q CA -0.358 55.228 55.803 -0.362 0.000 0.927 32 Q CB 0.642 29.040 28.738 -0.566 0.000 1.229 32 Q HN 0.500 nan 8.270 nan 0.000 0.433 33 I N 4.730 125.190 120.570 -0.183 0.000 2.521 33 I HA 0.293 4.465 4.170 0.003 0.000 0.277 33 I C -1.268 174.986 176.117 0.228 0.000 1.054 33 I CA -0.587 60.691 61.300 -0.037 0.000 1.117 33 I CB 0.577 38.559 38.000 -0.029 0.000 1.217 33 I HN 0.439 nan 8.210 nan 0.000 0.469 34 F N 3.645 123.611 119.950 0.028 0.000 2.411 34 F HA 0.402 4.930 4.527 0.002 0.000 0.352 34 F C 0.316 176.078 175.800 -0.064 0.000 1.123 34 F CA -1.354 56.689 58.000 0.071 0.000 1.044 34 F CB 1.351 40.516 39.000 0.275 0.000 1.135 34 F HN 0.353 nan 8.300 nan 0.000 0.461 35 D N 2.990 123.308 120.400 -0.136 0.000 2.454 35 D HA 0.104 4.746 4.640 0.003 0.000 0.247 35 D C 0.657 176.805 176.300 -0.254 0.000 1.129 35 D CA -0.001 53.929 54.000 -0.116 0.000 0.877 35 D CB 1.077 41.839 40.800 -0.063 0.000 1.082 35 D HN 0.755 nan 8.370 nan 0.000 0.537 36 E N 2.492 122.666 120.200 -0.043 0.000 2.158 36 E HA -0.161 4.190 4.350 0.003 0.000 0.191 36 E C 1.267 177.844 176.600 -0.038 0.000 0.982 36 E CA 0.513 56.931 56.400 0.030 0.000 0.823 36 E CB 0.410 30.188 29.700 0.130 0.000 0.766 36 E HN 0.409 nan 8.360 nan 0.000 0.468 37 E N 0.272 120.443 120.200 -0.049 0.000 2.070 37 E HA -0.235 4.116 4.350 0.003 0.000 0.197 37 E C 1.211 177.603 176.600 -0.347 0.000 1.004 37 E CA 1.984 58.292 56.400 -0.153 0.000 0.805 37 E CB -0.183 29.448 29.700 -0.115 0.000 0.744 37 E HN 0.416 nan 8.360 nan 0.000 0.451 38 H N -0.074 118.850 119.070 -0.243 0.000 2.551 38 H HA 0.220 4.778 4.556 0.003 0.000 0.271 38 H C -0.238 174.715 175.328 -0.626 0.000 0.984 38 H CA 0.611 56.395 56.048 -0.439 0.000 1.164 38 H CB 0.429 29.870 29.762 -0.535 0.000 1.437 38 H HN 0.124 nan 8.280 nan 0.000 0.550 39 D N 1.688 121.879 120.400 -0.350 0.000 2.697 39 D HA -0.192 4.450 4.640 0.003 0.000 0.238 39 D C -0.940 175.144 176.300 -0.359 0.000 1.152 39 D CA 0.700 54.544 54.000 -0.261 0.000 0.666 39 D CB -1.145 39.666 40.800 0.020 0.000 1.037 39 D HN 0.567 nan 8.370 nan 0.000 0.423 40 H N 0.121 118.912 119.070 -0.465 0.000 2.505 40 H HA 0.433 4.991 4.556 0.003 0.000 0.338 40 H C -0.241 174.710 175.328 -0.628 0.000 1.057 40 H CA -0.154 55.716 56.048 -0.297 0.000 1.202 40 H CB 0.639 30.335 29.762 -0.110 0.000 1.466 40 H HN 0.049 nan 8.280 nan 0.000 0.499 41 Y N 1.281 121.634 120.300 0.089 0.000 2.329 41 Y HA 0.302 4.853 4.550 0.002 0.000 0.328 41 Y C 0.234 176.132 175.900 -0.004 0.000 0.992 41 Y CA -0.548 57.557 58.100 0.007 0.000 1.151 41 Y CB 1.961 40.261 38.460 -0.267 0.000 1.150 41 Y HN 0.482 nan 8.280 nan 0.000 0.450 42 Q N 4.358 124.284 119.800 0.209 0.000 2.397 42 Q HA 0.751 5.093 4.340 0.003 0.000 0.275 42 Q C -1.454 174.635 176.000 0.147 0.000 1.090 42 Q CA -1.111 54.703 55.803 0.019 0.000 0.809 42 Q CB 2.681 31.255 28.738 -0.274 0.000 1.362 42 Q HN 0.858 nan 8.270 nan 0.000 0.431 43 I N 0.941 121.563 120.570 0.086 0.000 2.569 43 I HA 0.733 4.904 4.170 0.003 0.000 0.296 43 I C -1.126 174.964 176.117 -0.044 0.000 1.028 43 I CA -1.009 60.308 61.300 0.028 0.000 1.082 43 I CB 1.939 39.980 38.000 0.067 0.000 1.264 43 I HN 0.675 nan 8.210 nan 0.000 0.429 44 I N 3.455 123.972 120.570 -0.089 0.000 2.722 44 I HA 0.458 4.629 4.170 0.003 0.000 0.295 44 I C -0.832 175.184 176.117 -0.169 0.000 1.161 44 I CA -0.251 60.953 61.300 -0.161 0.000 1.032 44 I CB 2.426 40.296 38.000 -0.218 0.000 1.244 44 I HN 0.722 nan 8.210 nan 0.000 0.421 45 S N 5.471 121.045 115.700 -0.211 0.000 2.489 45 S HA 0.611 5.082 4.470 0.003 0.000 0.277 45 S C -0.749 173.708 174.600 -0.238 0.000 1.230 45 S CA -0.496 57.594 58.200 -0.184 0.000 1.053 45 S CB 1.260 64.367 63.200 -0.154 0.000 0.955 45 S HN 0.379 nan 8.310 nan 0.000 0.488 46 V N 2.647 122.469 119.914 -0.154 0.000 2.612 46 V HA 0.874 4.996 4.120 0.003 0.000 0.301 46 V C 0.502 176.529 176.094 -0.113 0.000 1.059 46 V CA -0.132 62.099 62.300 -0.115 0.000 0.886 46 V CB 1.136 32.940 31.823 -0.031 0.000 1.007 46 V HN 1.090 nan 8.190 nan 0.000 0.426 47 G N 3.613 112.273 108.800 -0.234 0.000 2.513 47 G HA2 0.319 4.281 3.960 0.003 0.000 0.182 47 G HA3 0.319 4.281 3.960 0.003 0.000 0.182 47 G C -2.475 172.048 174.900 -0.629 0.000 1.190 47 G CA -0.424 44.534 45.100 -0.237 0.000 0.987 47 G HN 0.524 nan 8.290 nan 0.000 0.479 48 W N 0.170 121.455 121.300 -0.024 0.000 3.138 48 W HA 0.641 5.300 4.660 -0.001 0.000 0.331 48 W C -0.621 175.896 176.519 -0.003 0.000 1.166 48 W CA -0.612 56.718 57.345 -0.026 0.000 1.212 48 W CB 2.222 31.678 29.460 -0.008 0.000 1.399 48 W HN 0.535 nan 8.180 nan 0.000 0.514 49 N N 3.468 122.323 118.700 0.258 0.000 2.800 49 N HA 0.165 4.907 4.740 0.003 0.000 0.240 49 N C 0.429 176.095 175.510 0.260 0.000 1.096 49 N CA 0.132 53.315 53.050 0.221 0.000 0.877 49 N CB -0.047 38.563 38.487 0.206 0.000 1.138 49 N HN 0.597 nan 8.380 nan 0.000 0.509 50 N N 1.661 120.488 118.700 0.212 0.000 1.629 50 N HA -0.289 4.453 4.740 0.003 0.000 0.153 50 N C 0.196 175.825 175.510 0.198 0.000 0.652 50 N CA 1.866 55.007 53.050 0.151 0.000 1.156 50 N CB -0.652 37.899 38.487 0.107 0.000 1.324 50 N HN 0.530 nan 8.380 nan 0.000 0.449 51 Q N -0.209 119.707 119.800 0.194 0.000 2.425 51 Q HA 0.047 4.389 4.340 0.003 0.000 0.204 51 Q C -0.036 176.241 176.000 0.462 0.000 0.933 51 Q CA 0.477 56.410 55.803 0.217 0.000 0.939 51 Q CB -0.379 28.430 28.738 0.119 0.000 1.044 51 Q HN 0.650 nan 8.270 nan 0.000 0.513 52 H N 1.200 120.466 119.070 0.328 0.000 2.723 52 H HA 0.270 4.829 4.556 0.005 0.000 0.294 52 H C -0.421 175.008 175.328 0.168 0.000 1.079 52 H CA -0.742 55.446 56.048 0.234 0.000 1.411 52 H CB 0.414 30.246 29.762 0.116 0.000 1.439 52 H HN -0.263 nan 8.280 nan 0.000 0.474 53 R N 5.344 125.595 120.500 -0.415 0.000 2.421 53 R HA 0.096 4.438 4.340 0.003 0.000 0.305 53 R C -0.916 174.813 176.300 -0.953 0.000 1.039 53 R CA -0.220 55.241 56.100 -1.064 0.000 1.003 53 R CB -0.533 29.305 30.300 -0.771 0.000 0.959 53 R HN 0.566 nan 8.270 nan 0.000 0.427 54 I N 6.527 126.636 120.570 -0.767 0.000 2.315 54 I HA 0.216 4.388 4.170 0.003 0.000 0.291 54 I C -0.782 175.158 176.117 -0.296 0.000 1.006 54 I CA -0.405 60.620 61.300 -0.458 0.000 1.265 54 I CB 0.528 38.357 38.000 -0.285 0.000 1.387 54 I HN 0.655 nan 8.210 nan 0.000 0.475 55 Y N 4.901 125.020 120.300 -0.302 0.000 2.313 55 Y HA 0.627 5.179 4.550 0.002 0.000 0.320 55 Y C -0.431 175.386 175.900 -0.138 0.000 1.171 55 Y CA -0.551 57.417 58.100 -0.220 0.000 1.093 55 Y CB 1.783 40.105 38.460 -0.228 0.000 1.224 55 Y HN 0.673 nan 8.280 nan 0.000 0.421 56 G N 5.605 113.944 108.800 -0.767 0.000 2.299 56 G HA2 0.309 4.270 3.960 0.003 0.000 0.312 56 G HA3 0.309 4.270 3.960 0.003 0.000 0.312 56 G C -3.472 171.214 174.900 -0.357 0.000 1.654 56 G CA -1.121 43.706 45.100 -0.454 0.000 0.912 56 G HN 0.321 nan 8.290 nan 0.000 0.667 57 P HA 0.180 nan 4.420 nan 0.000 0.263 57 P C 0.344 177.582 177.300 -0.104 0.000 1.175 57 P CA 0.191 63.204 63.100 -0.145 0.000 0.761 57 P CB 0.608 32.281 31.700 -0.046 0.000 0.794 61 L N 4.737 126.235 121.223 0.458 0.000 2.410 61 L HA 0.459 4.801 4.340 0.003 0.000 0.270 61 L C -0.929 176.208 176.870 0.445 0.000 0.983 61 L CA -0.924 54.121 54.840 0.342 0.000 0.822 61 L CB 1.992 44.154 42.059 0.171 0.000 1.285 61 L HN 0.578 nan 8.230 nan 0.000 0.409 62 D N 3.079 123.707 120.400 0.381 0.000 2.252 62 D HA 0.601 5.243 4.640 0.003 0.000 0.245 62 D C -0.394 176.091 176.300 0.309 0.000 1.009 62 D CA -0.205 54.013 54.000 0.363 0.000 0.870 62 D CB 2.929 43.888 40.800 0.265 0.000 1.251 62 D HN 0.257 nan 8.370 nan 0.000 0.460 63 I N 1.289 122.021 120.570 0.270 0.000 2.362 63 I HA 0.325 4.496 4.170 0.003 0.000 0.289 63 I C -0.050 176.156 176.117 0.148 0.000 0.994 63 I CA -0.569 60.876 61.300 0.242 0.000 1.158 63 I CB 0.965 39.112 38.000 0.245 0.000 1.315 63 I HN -0.067 nan 8.210 nan 0.000 0.451 64 K N 5.416 125.923 120.400 0.177 0.000 2.507 64 K HA 0.351 4.672 4.320 0.003 0.000 0.251 64 K C -0.559 176.156 176.600 0.191 0.000 0.943 64 K CA -0.938 55.393 56.287 0.074 0.000 0.794 64 K CB 1.661 34.048 32.500 -0.188 0.000 1.188 64 K HN 0.480 nan 8.250 nan 0.000 0.428 65 N N 2.905 121.679 118.700 0.123 0.000 2.714 65 N HA -0.212 4.529 4.740 0.003 0.000 0.252 65 N C -0.750 174.854 175.510 0.156 0.000 1.014 65 N CA 0.728 53.855 53.050 0.127 0.000 0.735 65 N CB -0.924 37.646 38.487 0.138 0.000 0.924 65 N HN 0.843 nan 8.380 nan 0.000 0.540 66 N N -1.500 117.296 118.700 0.161 0.000 2.725 66 N HA -0.202 4.540 4.740 0.003 0.000 0.249 66 N C -0.659 175.047 175.510 0.327 0.000 1.103 66 N CA 1.383 54.553 53.050 0.199 0.000 0.707 66 N CB -0.587 37.947 38.487 0.079 0.000 1.043 66 N HN 0.630 nan 8.380 nan 0.000 0.553 67 K N -0.122 120.469 120.400 0.318 0.000 2.375 67 K HA 0.556 4.877 4.320 0.003 0.000 0.249 67 K C -0.027 176.743 176.600 0.284 0.000 0.942 67 K CA -0.658 55.789 56.287 0.268 0.000 0.806 67 K CB 1.734 34.360 32.500 0.211 0.000 1.227 67 K HN 0.005 nan 8.250 nan 0.000 0.430 68 I N 2.204 122.817 120.570 0.072 0.000 2.312 68 I HA 0.196 4.367 4.170 0.003 0.000 0.291 68 I C -0.866 175.295 176.117 0.073 0.000 1.031 68 I CA -0.437 60.901 61.300 0.062 0.000 1.293 68 I CB 0.414 38.323 38.000 -0.152 0.000 1.403 68 I HN 0.336 nan 8.210 nan 0.000 0.484 69 W N 7.403 128.686 121.300 -0.029 0.000 2.316 69 W HA 0.477 5.138 4.660 0.002 0.000 0.308 69 W C -0.179 176.313 176.519 -0.044 0.000 1.106 69 W CA -0.470 56.845 57.345 -0.050 0.000 1.262 69 W CB 0.685 30.135 29.460 -0.017 0.000 1.233 69 W HN 0.266 nan 8.180 nan 0.000 0.447 70 I N 4.948 125.551 120.570 0.056 0.000 2.291 70 I HA 0.021 4.193 4.170 0.003 0.000 0.292 70 I C 1.178 177.394 176.117 0.165 0.000 1.064 70 I CA -0.192 61.152 61.300 0.074 0.000 1.269 70 I CB 0.955 38.946 38.000 -0.015 0.000 1.418 70 I HN 0.441 nan 8.210 nan 0.000 0.485 71 Q N 3.641 123.526 119.800 0.141 0.000 2.339 71 Q HA 0.074 4.416 4.340 0.003 0.000 0.205 71 Q C 0.320 176.392 176.000 0.121 0.000 0.925 71 Q CA 0.623 56.464 55.803 0.064 0.000 0.898 71 Q CB 0.441 28.974 28.738 -0.340 0.000 1.013 71 Q HN 0.642 nan 8.270 nan 0.000 0.504 72 Q N 0.227 120.086 119.800 0.098 0.000 2.386 72 Q HA 0.421 4.762 4.340 0.003 0.000 0.274 72 Q C -2.077 173.887 176.000 -0.060 0.000 1.011 72 Q CA -0.429 55.360 55.803 -0.023 0.000 0.867 72 Q CB 1.488 30.229 28.738 0.005 0.000 1.409 72 Q HN 0.003 nan 8.270 nan 0.000 0.395 73 N N 0.744 119.315 118.700 -0.215 0.000 2.616 73 N HA 0.233 4.975 4.740 0.003 0.000 0.281 73 N C -1.079 174.304 175.510 -0.211 0.000 1.145 73 N CA 0.191 53.132 53.050 -0.182 0.000 0.919 73 N CB 1.528 39.917 38.487 -0.163 0.000 1.509 73 N HN 0.637 nan 8.380 nan 0.000 0.537 74 T N -0.577 113.889 114.554 -0.147 0.000 3.244 74 T HA 0.209 4.560 4.350 0.003 0.000 0.254 74 T C 0.648 175.290 174.700 -0.096 0.000 1.024 74 T CA 0.258 62.284 62.100 -0.123 0.000 0.920 74 T CB -0.601 68.210 68.868 -0.096 0.000 1.042 74 T HN 0.514 nan 8.240 nan 0.000 0.572 75 T N -1.558 112.934 114.554 -0.103 0.000 2.905 75 T HA 0.438 4.790 4.350 0.003 0.000 0.283 75 T C 0.844 175.507 174.700 -0.061 0.000 1.031 75 T CA -0.596 61.461 62.100 -0.073 0.000 1.002 75 T CB 1.873 70.689 68.868 -0.087 0.000 1.200 75 T HN 0.148 nan 8.240 nan 0.000 0.560 76 E N 0.131 120.313 120.200 -0.030 0.000 2.489 76 E HA 0.185 4.537 4.350 0.003 0.000 0.193 76 E C 0.783 177.381 176.600 -0.004 0.000 1.057 76 E CA -0.218 56.174 56.400 -0.013 0.000 0.866 76 E CB -0.303 29.399 29.700 0.003 0.000 0.916 76 E HN 0.768 nan 8.360 nan 0.000 0.500 77 A N 1.456 124.266 122.820 -0.017 0.000 2.483 77 A HA 0.036 4.358 4.320 0.003 0.000 0.238 77 A C -0.000 177.576 177.584 -0.013 0.000 1.070 77 A CA 0.005 52.041 52.037 -0.001 0.000 0.770 77 A CB 0.307 19.276 19.000 -0.051 0.000 1.008 77 A HN 0.183 nan 8.150 nan 0.000 0.497 78 D N 2.230 122.638 120.400 0.013 0.000 2.467 78 D HA 0.326 4.968 4.640 0.003 0.000 0.220 78 D C 1.008 177.304 176.300 -0.007 0.000 1.103 78 D CA -0.179 53.827 54.000 0.010 0.000 0.886 78 D CB 0.473 41.293 40.800 0.033 0.000 1.025 78 D HN 0.451 nan 8.370 nan 0.000 0.514 79 I N 2.123 122.668 120.570 -0.041 0.000 2.353 79 I HA -0.200 3.971 4.170 0.003 0.000 0.248 79 I C 2.341 178.409 176.117 -0.082 0.000 1.119 79 I CA 0.487 61.753 61.300 -0.056 0.000 1.417 79 I CB -0.043 37.913 38.000 -0.073 0.000 1.078 79 I HN 0.343 nan 8.210 nan 0.000 0.421 80 A N 1.422 124.154 122.820 -0.147 0.000 1.877 80 A HA -0.172 4.150 4.320 0.003 0.000 0.216 80 A C 2.316 179.874 177.584 -0.044 0.000 1.186 80 A CA 1.365 53.268 52.037 -0.224 0.000 0.620 80 A CB -0.879 17.779 19.000 -0.570 0.000 0.822 80 A HN 0.351 nan 8.150 nan 0.000 0.443 81 L N -0.796 120.437 121.223 0.017 0.000 2.079 81 L HA -0.231 4.111 4.340 0.003 0.000 0.210 81 L C 2.642 179.532 176.870 0.033 0.000 1.081 81 L CA 1.761 56.634 54.840 0.055 0.000 0.752 81 L CB -0.562 41.533 42.059 0.060 0.000 0.896 81 L HN 0.516 nan 8.230 nan 0.000 0.433 82 E N -0.242 119.971 120.200 0.022 0.000 2.106 82 E HA -0.084 4.267 4.350 0.003 0.000 0.192 82 E C 0.993 177.599 176.600 0.009 0.000 0.984 82 E CA 0.281 56.700 56.400 0.030 0.000 0.806 82 E CB 0.088 29.828 29.700 0.067 0.000 0.750 82 E HN 0.365 nan 8.360 nan 0.000 0.458 88 I N 1.811 122.402 120.570 0.036 0.000 2.336 88 I HA 0.288 4.459 4.170 0.003 0.000 0.292 88 I C -0.578 175.561 176.117 0.036 0.000 0.991 88 I CA -0.897 60.420 61.300 0.028 0.000 1.227 88 I CB 1.344 39.254 38.000 -0.149 0.000 1.366 88 I HN -0.065 nan 8.210 nan 0.000 0.466 89 D N 6.087 126.533 120.400 0.076 0.000 2.488 89 D HA -0.026 4.615 4.640 0.003 0.000 0.238 89 D C 1.075 177.410 176.300 0.058 0.000 1.138 89 D CA 0.177 54.215 54.000 0.063 0.000 0.873 89 D CB 0.795 41.640 40.800 0.076 0.000 1.183 89 D HN 0.429 nan 8.370 nan 0.000 0.458 90 K N 0.964 121.400 120.400 0.060 0.000 2.173 90 K HA -0.204 4.118 4.320 0.003 0.000 0.207 90 K C 1.150 177.825 176.600 0.124 0.000 1.046 90 K CA 1.146 57.502 56.287 0.115 0.000 0.929 90 K CB 0.221 32.692 32.500 -0.048 0.000 0.720 90 K HN 0.313 nan 8.250 nan 0.000 0.453 91 Q N 0.158 119.988 119.800 0.049 0.000 2.403 91 Q HA -0.022 4.319 4.340 0.003 0.000 0.203 91 Q C 0.057 176.080 176.000 0.038 0.000 0.932 91 Q CA 0.745 56.567 55.803 0.032 0.000 0.945 91 Q CB 0.582 29.326 28.738 0.010 0.000 1.045 91 Q HN 0.234 nan 8.270 nan 0.000 0.511 92 D N -0.256 120.173 120.400 0.048 0.000 2.424 92 D HA 0.224 4.866 4.640 0.003 0.000 0.220 92 D C -0.197 176.067 176.300 -0.059 0.000 1.150 92 D CA 0.072 54.100 54.000 0.045 0.000 0.831 92 D CB 0.715 41.602 40.800 0.146 0.000 0.981 92 D HN 0.170 nan 8.370 nan 0.000 0.500 93 I N 0.735 121.261 120.570 -0.073 0.000 2.406 93 I HA 0.270 4.442 4.170 0.003 0.000 0.290 93 I C -0.520 175.424 176.117 -0.288 0.000 0.999 93 I CA -0.908 60.276 61.300 -0.193 0.000 1.124 93 I CB 2.480 40.356 38.000 -0.206 0.000 1.289 93 I HN -0.390 nan 8.210 nan 0.000 0.441 94 V N 6.537 126.148 119.914 -0.504 0.000 2.448 94 V HA 0.370 4.492 4.120 0.003 0.000 0.295 94 V C 0.101 175.788 176.094 -0.679 0.000 1.025 94 V CA -0.702 61.156 62.300 -0.736 0.000 0.859 94 V CB 1.968 32.873 31.823 -1.529 0.000 0.988 94 V HN 0.401 nan 8.190 nan 0.000 0.431 95 I N 4.521 124.688 120.570 -0.671 0.000 2.311 95 I HA 0.188 4.359 4.170 0.003 0.000 0.297 95 I C 1.615 177.318 176.117 -0.689 0.000 1.131 95 I CA 0.290 61.079 61.300 -0.851 0.000 1.289 95 I CB 0.084 37.370 38.000 -1.190 0.000 1.446 95 I HN 0.784 nan 8.210 nan 0.000 0.524 96 G N 5.942 114.499 108.800 -0.404 0.000 2.443 96 G HA2 -0.224 3.738 3.960 0.003 0.000 0.219 96 G HA3 -0.224 3.738 3.960 0.003 0.000 0.219 96 G C 1.039 175.956 174.900 0.029 0.000 1.131 96 G CA 0.239 45.337 45.100 -0.003 0.000 0.775 96 G HN 0.646 nan 8.290 nan 0.000 0.547 97 F N -0.443 119.506 119.950 -0.002 0.000 2.732 97 F HA 0.456 4.987 4.527 0.006 0.000 0.303 97 F C 0.668 176.579 175.800 0.185 0.000 1.110 97 F CA -1.265 56.769 58.000 0.057 0.000 1.355 97 F CB -0.694 38.322 39.000 0.027 0.000 1.081 97 F HN 0.085 nan 8.300 nan 0.000 0.565 98 H N 1.027 119.934 119.070 -0.271 0.000 2.463 98 H HA 0.286 4.843 4.556 0.002 0.000 0.332 98 H C 0.506 175.794 175.328 -0.066 0.000 1.127 98 H CA -0.725 55.235 56.048 -0.146 0.000 1.238 98 H CB 1.557 31.181 29.762 -0.230 0.000 1.478 98 H HN 0.191 nan 8.280 nan 0.000 0.499 99 T N 0.846 115.448 114.554 0.081 0.000 2.906 99 T HA -0.040 4.312 4.350 0.003 0.000 0.320 99 T C -1.641 173.082 174.700 0.039 0.000 1.088 99 T CA -1.342 60.790 62.100 0.053 0.000 1.120 99 T CB 0.728 69.612 68.868 0.027 0.000 1.000 99 T HN 0.368 nan 8.240 nan 0.000 0.550 100 P HA -0.095 nan 4.420 nan 0.000 0.216 100 P C 0.960 178.267 177.300 0.011 0.000 1.154 100 P CA 0.993 64.108 63.100 0.026 0.000 0.865 100 P CB 0.009 31.736 31.700 0.044 0.000 0.789 104 Q N 0.852 120.652 119.800 -0.001 0.000 2.364 104 Q HA 0.053 4.395 4.340 0.003 0.000 0.209 104 Q C 1.522 177.515 176.000 -0.012 0.000 0.977 104 Q CA 1.277 57.074 55.803 -0.010 0.000 0.885 104 Q CB 0.223 28.955 28.738 -0.011 0.000 0.941 104 Q HN 0.359 nan 8.270 nan 0.000 0.464 105 L N -1.550 119.671 121.223 -0.002 0.000 2.575 105 L HA 0.139 4.481 4.340 0.003 0.000 0.228 105 L C 1.654 178.531 176.870 0.011 0.000 1.075 105 L CA 0.439 55.274 54.840 -0.008 0.000 0.867 105 L CB 0.162 42.210 42.059 -0.018 0.000 1.097 105 L HN 0.063 nan 8.230 nan 0.000 0.485 106 S N -0.418 115.322 115.700 0.067 0.000 2.631 106 S HA 0.288 4.760 4.470 0.003 0.000 0.217 106 S C 1.441 176.120 174.600 0.132 0.000 0.958 106 S CA 0.388 58.679 58.200 0.153 0.000 0.920 106 S CB 0.409 63.824 63.200 0.360 0.000 0.776 106 S HN 0.515 nan 8.310 nan 0.000 0.517 107 G N -0.139 108.640 108.800 -0.034 0.000 2.176 107 G HA2 -0.189 3.773 3.960 0.003 0.000 0.232 107 G HA3 -0.189 3.773 3.960 0.003 0.000 0.232 107 G C -0.105 174.411 174.900 -0.641 0.000 0.986 107 G CA 0.107 45.009 45.100 -0.330 0.000 0.643 107 G HN 0.493 nan 8.290 nan 0.000 0.522 108 F N 0.345 120.238 119.950 -0.095 0.000 2.846 108 F HA 0.845 5.373 4.527 0.003 0.000 0.388 108 F C 0.853 176.569 175.800 -0.141 0.000 1.259 108 F CA -0.607 57.316 58.000 -0.130 0.000 1.118 108 F CB 0.496 39.386 39.000 -0.184 0.000 1.512 108 F HN 0.246 nan 8.300 nan 0.000 0.502 109 A N 0.388 123.240 122.820 0.054 0.000 2.450 109 A HA 0.428 4.749 4.320 0.003 0.000 0.255 109 A C 0.723 178.222 177.584 -0.141 0.000 1.096 109 A CA -0.353 51.648 52.037 -0.061 0.000 0.778 109 A CB 0.233 19.182 19.000 -0.085 0.000 1.031 109 A HN 0.607 nan 8.150 nan 0.000 0.494 110 V N 1.717 121.572 119.914 -0.099 0.000 2.515 110 V HA -0.025 4.096 4.120 0.003 0.000 0.250 110 V C 1.116 177.120 176.094 -0.148 0.000 1.058 110 V CA 2.262 64.500 62.300 -0.103 0.000 1.064 110 V CB -0.811 30.991 31.823 -0.036 0.000 0.675 110 V HN 0.983 nan 8.190 nan 0.000 0.461 111 E N 0.000 120.134 120.200 -0.110 0.000 2.725 111 E HA 0.000 4.352 4.350 0.003 0.000 0.291 111 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 111 E CB 0.000 29.783 29.700 0.139 0.000 0.812 111 E HN 0.000 nan 8.360 nan 0.000 0.440