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 1llr_1_D DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2 P HA 0.577 nan 4.420 nan 0.000 0.293 2 P C -0.065 177.240 177.300 0.008 0.000 1.291 2 P CA -0.744 62.361 63.100 0.010 0.000 0.867 2 P CB 1.459 33.171 31.700 0.019 0.000 1.074 3 Q N 0.663 120.465 119.800 0.002 0.000 2.319 3 Q HA 0.112 4.450 4.340 -0.003 0.000 0.209 3 Q C -0.179 175.820 176.000 -0.002 0.000 0.884 3 Q CA 0.287 56.090 55.803 0.000 0.000 0.938 3 Q CB 0.266 29.003 28.738 -0.002 0.000 1.098 3 Q HN 0.654 nan 8.270 nan 0.000 0.517 4 N N -1.838 116.861 118.700 -0.003 0.000 2.927 4 N HA 0.115 4.852 4.740 -0.003 0.000 0.248 4 N C -0.043 175.461 175.510 -0.010 0.000 1.443 4 N CA -0.652 52.393 53.050 -0.008 0.000 0.870 4 N CB 0.199 38.679 38.487 -0.011 0.000 1.444 4 N HN -0.100 nan 8.380 nan 0.000 0.519 5 I N -0.303 120.256 120.570 -0.018 0.000 2.264 5 I HA -0.253 3.915 4.170 -0.003 0.000 0.248 5 I C 1.065 177.164 176.117 -0.031 0.000 1.111 5 I CA 1.702 62.984 61.300 -0.029 0.000 1.382 5 I CB -0.113 37.862 38.000 -0.042 0.000 1.060 5 I HN 0.729 nan 8.210 nan 0.000 0.418 6 T N 0.484 115.021 114.554 -0.029 0.000 2.708 6 T HA -0.171 4.177 4.350 -0.003 0.000 0.266 6 T C 1.456 176.144 174.700 -0.020 0.000 1.037 6 T CA 1.668 63.750 62.100 -0.030 0.000 1.146 6 T CB -0.321 68.529 68.868 -0.029 0.000 0.865 6 T HN 0.399 nan 8.240 nan 0.000 0.435 7 D N 0.952 121.344 120.400 -0.013 0.000 2.117 7 D HA -0.014 4.624 4.640 -0.003 0.000 0.197 7 D C 2.049 178.354 176.300 0.007 0.000 0.987 7 D CA 0.520 54.515 54.000 -0.008 0.000 0.829 7 D CB -0.450 40.345 40.800 -0.009 0.000 0.961 7 D HN 0.261 nan 8.370 nan 0.000 0.460 8 L N 0.073 121.309 121.223 0.022 0.000 2.056 8 L HA -0.152 4.186 4.340 -0.003 0.000 0.207 8 L C 2.450 179.399 176.870 0.131 0.000 1.078 8 L CA 1.166 56.051 54.840 0.075 0.000 0.749 8 L CB -0.169 41.925 42.059 0.058 0.000 0.901 8 L HN 0.095 nan 8.230 nan 0.000 0.433 9 c N -0.039 118.585 118.600 0.040 0.000 2.425 9 c HA -0.089 4.479 4.570 -0.003 0.000 0.277 9 c C 3.013 177.144 174.090 0.068 0.000 1.280 9 c CA 0.773 57.113 56.329 0.018 0.000 1.744 9 c CB -1.032 41.434 42.510 -0.074 0.000 1.989 9 c HN 0.681 nan 8.230 nan 0.000 0.491 10 A N -0.165 122.669 122.820 0.022 0.000 2.125 10 A HA -0.153 4.164 4.320 -0.003 0.000 0.219 10 A C 1.928 179.491 177.584 -0.035 0.000 1.156 10 A CA 1.496 53.528 52.037 -0.008 0.000 0.671 10 A CB -0.575 18.409 19.000 -0.026 0.000 0.794 10 A HN 0.803 nan 8.150 nan 0.000 0.459 11 E N -1.808 118.360 120.200 -0.052 0.000 2.418 11 E HA -0.044 4.304 4.350 -0.003 0.000 0.197 11 E C -0.646 175.688 176.600 -0.444 0.000 1.026 11 E CA 0.337 56.581 56.400 -0.260 0.000 0.862 11 E CB -0.020 29.459 29.700 -0.367 0.000 0.799 11 E HN 0.780 nan 8.360 nan 0.000 0.518 12 Y N -0.123 120.171 120.300 -0.011 0.000 2.468 12 Y HA 0.242 4.790 4.550 -0.004 0.000 0.342 12 Y C 0.608 176.575 175.900 0.113 0.000 1.021 12 Y CA -1.050 57.103 58.100 0.088 0.000 1.079 12 Y CB 1.004 39.540 38.460 0.126 0.000 1.226 12 Y HN -0.061 nan 8.280 nan 0.000 0.460 13 H N 1.765 120.988 119.070 0.255 0.000 2.607 13 H HA 0.117 4.672 4.556 -0.002 0.000 0.367 13 H C -0.184 175.285 175.328 0.235 0.000 1.181 13 H CA -0.254 55.903 56.048 0.181 0.000 1.402 13 H CB 0.602 30.444 29.762 0.132 0.000 1.474 13 H HN 0.716 nan 8.280 nan 0.000 0.596 14 N N 0.556 119.426 118.700 0.284 0.000 2.754 14 N HA -0.157 4.581 4.740 -0.003 0.000 0.248 14 N C -0.311 175.307 175.510 0.180 0.000 1.093 14 N CA 1.226 54.408 53.050 0.220 0.000 0.699 14 N CB -1.324 37.313 38.487 0.249 0.000 1.016 14 N HN 0.832 nan 8.380 nan 0.000 0.552 15 T N -2.284 112.314 114.554 0.073 0.000 2.924 15 T HA 0.701 5.049 4.350 -0.003 0.000 0.291 15 T C -0.141 174.515 174.700 -0.073 0.000 1.045 15 T CA -0.748 61.303 62.100 -0.081 0.000 1.015 15 T CB 3.115 71.859 68.868 -0.206 0.000 1.103 15 T HN 0.309 nan 8.240 nan 0.000 0.496 16 Q N 0.883 120.618 119.800 -0.108 0.000 2.482 16 Q HA 0.561 4.899 4.340 -0.003 0.000 0.286 16 Q C -1.675 174.260 176.000 -0.109 0.000 1.007 16 Q CA -1.226 54.512 55.803 -0.108 0.000 0.801 16 Q CB 1.640 30.298 28.738 -0.133 0.000 1.455 16 Q HN 0.581 nan 8.270 nan 0.000 0.398 17 I N 2.294 122.790 120.570 -0.124 0.000 2.353 17 I HA 0.326 4.494 4.170 -0.003 0.000 0.293 17 I C -0.673 175.350 176.117 -0.157 0.000 0.992 17 I CA -0.442 60.799 61.300 -0.099 0.000 1.268 17 I CB 0.812 38.764 38.000 -0.080 0.000 1.387 17 I HN 0.682 nan 8.210 nan 0.000 0.478 18 H N 3.131 122.169 119.070 -0.054 0.000 2.459 18 H HA 0.389 4.942 4.556 -0.004 0.000 0.332 18 H C -0.298 174.965 175.328 -0.109 0.000 1.094 18 H CA -0.271 55.755 56.048 -0.036 0.000 1.224 18 H CB 1.393 31.164 29.762 0.015 0.000 1.449 18 H HN 0.385 nan 8.280 nan 0.000 0.484 19 T N 5.309 119.872 114.554 0.015 0.000 2.770 19 T HA 0.144 4.492 4.350 -0.003 0.000 0.297 19 T C 0.841 175.492 174.700 -0.081 0.000 0.997 19 T CA -0.611 61.461 62.100 -0.046 0.000 0.949 19 T CB 0.636 69.482 68.868 -0.036 0.000 0.941 19 T HN 0.316 nan 8.240 nan 0.000 0.457 20 L N 2.129 123.247 121.223 -0.174 0.000 2.269 20 L HA 0.250 4.588 4.340 -0.003 0.000 0.200 20 L C 1.131 177.920 176.870 -0.136 0.000 1.069 20 L CA 0.628 55.303 54.840 -0.275 0.000 0.804 20 L CB -1.024 40.614 42.059 -0.701 0.000 0.987 20 L HN 0.654 nan 8.230 nan 0.000 0.468 21 N N 2.121 120.770 118.700 -0.086 0.000 2.699 21 N HA -0.215 4.523 4.740 -0.003 0.000 0.256 21 N C -0.402 175.123 175.510 0.023 0.000 0.993 21 N CA 1.010 54.048 53.050 -0.020 0.000 0.759 21 N CB -0.748 37.731 38.487 -0.014 0.000 0.906 21 N HN 0.471 nan 8.380 nan 0.000 0.541 22 D N -0.625 119.816 120.400 0.070 0.000 2.623 22 D HA 0.253 4.891 4.640 -0.003 0.000 0.241 22 D C -0.663 175.819 176.300 0.303 0.000 1.241 22 D CA -0.669 53.435 54.000 0.173 0.000 0.788 22 D CB 1.077 42.006 40.800 0.216 0.000 1.413 22 D HN 0.205 nan 8.370 nan 0.000 0.429 23 K N 1.050 121.602 120.400 0.254 0.000 2.138 23 K HA 0.441 4.759 4.320 -0.003 0.000 0.251 23 K C 0.145 176.920 176.600 0.292 0.000 1.015 23 K CA -0.553 55.872 56.287 0.230 0.000 0.917 23 K CB 0.742 33.303 32.500 0.101 0.000 1.021 23 K HN 0.373 nan 8.250 nan 0.000 0.485 24 I N 2.451 123.097 120.570 0.128 0.000 2.618 24 I HA -0.064 4.104 4.170 -0.003 0.000 0.284 24 I C 0.922 177.104 176.117 0.108 0.000 1.146 24 I CA -0.145 61.072 61.300 -0.138 0.000 1.425 24 I CB 0.233 38.233 38.000 0.000 0.000 1.383 24 I HN 0.688 nan 8.210 nan 0.000 0.562 25 F N 5.289 125.170 119.950 -0.116 0.000 2.149 25 F HA -0.029 4.496 4.527 -0.004 0.000 0.294 25 F C 1.294 177.176 175.800 0.138 0.000 1.095 25 F CA 0.712 58.744 58.000 0.053 0.000 1.276 25 F CB 0.298 39.305 39.000 0.013 0.000 1.023 25 F HN 0.531 nan 8.300 nan 0.000 0.480 26 S N -1.467 114.233 115.700 -0.001 0.000 2.546 26 S HA 0.416 4.884 4.470 -0.003 0.000 0.274 26 S C -1.590 172.816 174.600 -0.324 0.000 1.121 26 S CA -0.596 57.456 58.200 -0.247 0.000 0.887 26 S CB 1.648 64.776 63.200 -0.119 0.000 1.094 26 S HN 0.229 nan 8.310 nan 0.000 0.474 27 Y N 1.283 121.145 120.300 -0.730 0.000 2.338 27 Y HA 0.633 5.181 4.550 -0.002 0.000 0.333 27 Y C -0.892 174.804 175.900 -0.339 0.000 0.968 27 Y CA -0.114 57.661 58.100 -0.542 0.000 1.123 27 Y CB 2.015 40.045 38.460 -0.716 0.000 1.165 27 Y HN 0.875 nan 8.280 nan 0.000 0.452 28 T N 6.569 120.619 114.554 -0.840 0.000 2.841 28 T HA 0.461 4.809 4.350 -0.003 0.000 0.283 28 T C -1.325 172.960 174.700 -0.692 0.000 1.000 28 T CA -0.859 60.903 62.100 -0.564 0.000 0.977 28 T CB 1.408 70.085 68.868 -0.318 0.000 0.979 28 T HN 0.723 nan 8.240 nan 0.000 0.446 29 E N 0.462 120.442 120.200 -0.367 0.000 2.383 29 E HA 0.719 5.067 4.350 -0.003 0.000 0.275 29 E C -1.284 175.259 176.600 -0.094 0.000 0.918 29 E CA -0.984 55.291 56.400 -0.209 0.000 0.764 29 E CB 2.048 31.712 29.700 -0.059 0.000 1.252 29 E HN 0.415 nan 8.360 nan 0.000 0.449 30 S N 1.395 117.057 115.700 -0.064 0.000 2.536 30 S HA 0.420 4.888 4.470 -0.003 0.000 0.287 30 S C -0.248 174.342 174.600 -0.018 0.000 1.101 30 S CA -0.821 57.356 58.200 -0.039 0.000 0.950 30 S CB 1.026 64.200 63.200 -0.044 0.000 1.056 30 S HN 0.658 nan 8.310 nan 0.000 0.481 31 L N 2.452 123.669 121.223 -0.011 0.000 2.808 31 L HA 0.750 5.088 4.340 -0.003 0.000 0.246 31 L C 0.652 177.519 176.870 -0.006 0.000 1.153 31 L CA -0.289 54.548 54.840 -0.005 0.000 0.956 31 L CB -0.297 41.763 42.059 0.000 0.000 1.270 31 L HN 0.553 nan 8.230 nan 0.000 0.528 32 A N 0.776 123.590 122.820 -0.010 0.000 2.445 32 A HA 0.587 4.905 4.320 -0.003 0.000 0.242 32 A C 0.927 178.507 177.584 -0.006 0.000 1.075 32 A CA 0.208 52.240 52.037 -0.009 0.000 0.777 32 A CB -0.259 18.734 19.000 -0.012 0.000 1.013 32 A HN 0.431 nan 8.150 nan 0.000 0.493 33 G N 0.692 109.489 108.800 -0.004 0.000 2.365 33 G HA2 0.414 4.372 3.960 -0.003 0.000 0.249 33 G HA3 0.414 4.372 3.960 -0.003 0.000 0.249 33 G C 0.418 175.316 174.900 -0.002 0.000 1.288 33 G CA -0.041 45.057 45.100 -0.002 0.000 0.887 33 G HN 0.889 nan 8.290 nan 0.000 0.524 34 K N 0.369 120.769 120.400 0.000 0.000 3.472 34 K HA -0.142 4.176 4.320 -0.003 0.000 0.315 34 K C 0.740 177.341 176.600 0.001 0.000 1.320 34 K CA 1.046 57.334 56.287 0.002 0.000 0.962 34 K CB -0.929 31.572 32.500 0.000 0.000 1.251 34 K HN 0.618 nan 8.250 nan 0.000 0.443 35 R N 0.672 121.171 120.500 -0.002 0.000 2.698 35 R HA 0.116 4.454 4.340 -0.003 0.000 0.422 35 R C -0.694 175.602 176.300 -0.008 0.000 1.073 35 R CA -0.255 55.842 56.100 -0.005 0.000 1.054 35 R CB 0.496 30.789 30.300 -0.011 0.000 1.373 35 R HN 0.132 nan 8.270 nan 0.000 0.593 36 E N 2.451 122.650 120.200 -0.002 0.000 1.814 36 E HA 0.170 4.518 4.350 -0.003 0.000 0.264 36 E C 0.538 177.137 176.600 -0.002 0.000 1.179 36 E CA 0.150 56.548 56.400 -0.003 0.000 0.972 36 E CB 0.284 29.985 29.700 0.001 0.000 1.077 36 E HN 0.280 nan 8.360 nan 0.000 0.417 37 M N -0.580 119.013 119.600 -0.012 0.000 2.683 37 M HA 0.872 5.350 4.480 -0.003 0.000 0.274 37 M C -1.493 174.777 176.300 -0.050 0.000 1.272 37 M CA -1.251 54.041 55.300 -0.014 0.000 0.833 37 M CB 1.941 34.537 32.600 -0.007 0.000 1.708 37 M HN 0.150 nan 8.290 nan 0.000 0.463 38 A N 1.423 124.211 122.820 -0.054 0.000 2.413 38 A HA 0.949 5.267 4.320 -0.003 0.000 0.307 38 A C -1.298 176.202 177.584 -0.139 0.000 1.087 38 A CA -0.835 51.106 52.037 -0.160 0.000 0.750 38 A CB 1.490 20.413 19.000 -0.129 0.000 1.296 38 A HN 0.845 nan 8.150 nan 0.000 0.423 39 I N 2.108 122.530 120.570 -0.246 0.000 2.569 39 I HA 0.459 4.627 4.170 -0.003 0.000 0.290 39 I C -0.661 175.344 176.117 -0.187 0.000 1.088 39 I CA -0.447 60.768 61.300 -0.141 0.000 1.047 39 I CB 1.960 39.883 38.000 -0.128 0.000 1.237 39 I HN 0.722 nan 8.210 nan 0.000 0.421 40 I N 2.243 122.789 120.570 -0.041 0.000 2.740 40 I HA 0.859 5.027 4.170 -0.003 0.000 0.303 40 I C -0.287 175.827 176.117 -0.004 0.000 1.044 40 I CA -0.372 60.905 61.300 -0.037 0.000 1.064 40 I CB 2.337 40.351 38.000 0.023 0.000 1.249 40 I HN 0.607 nan 8.210 nan 0.000 0.433 41 T N 0.534 115.038 114.554 -0.084 0.000 2.901 41 T HA 0.699 5.047 4.350 -0.003 0.000 0.293 41 T C -0.918 173.667 174.700 -0.192 0.000 1.084 41 T CA -0.573 61.515 62.100 -0.020 0.000 1.008 41 T CB 1.751 70.654 68.868 0.059 0.000 1.170 41 T HN 0.471 nan 8.240 nan 0.000 0.509 42 F N 0.629 120.683 119.950 0.173 0.000 2.556 42 F HA 0.507 5.031 4.527 -0.004 0.000 0.327 42 F C 1.739 177.528 175.800 -0.018 0.000 1.059 42 F CA -1.345 56.755 58.000 0.168 0.000 0.953 42 F CB 2.103 41.198 39.000 0.157 0.000 1.227 42 F HN 0.812 nan 8.300 nan 0.000 0.478 43 K N -0.312 120.167 120.400 0.132 0.000 2.442 43 K HA -0.143 4.175 4.320 -0.003 0.000 0.198 43 K C 0.714 177.229 176.600 -0.141 0.000 1.042 43 K CA 1.541 57.676 56.287 -0.253 0.000 0.958 43 K CB -0.434 31.998 32.500 -0.113 0.000 0.766 43 K HN 0.618 nan 8.250 nan 0.000 0.474 44 N N 0.649 119.356 118.700 0.011 0.000 2.521 44 N HA -0.000 4.738 4.740 -0.003 0.000 0.188 44 N C 1.128 176.618 175.510 -0.033 0.000 1.146 44 N CA 0.915 53.962 53.050 -0.006 0.000 0.893 44 N CB 0.302 38.810 38.487 0.035 0.000 0.975 44 N HN 0.466 nan 8.380 nan 0.000 0.451 45 G N -1.560 107.209 108.800 -0.053 0.000 2.176 45 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.232 45 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.232 45 G C 0.206 175.059 174.900 -0.079 0.000 0.986 45 G CA 0.068 45.120 45.100 -0.079 0.000 0.643 45 G HN 0.795 nan 8.290 nan 0.000 0.522 46 A N 0.233 123.037 122.820 -0.027 0.000 2.477 46 A HA 0.647 4.965 4.320 -0.003 0.000 0.246 46 A C 0.539 177.959 177.584 -0.273 0.000 1.078 46 A CA 1.423 53.345 52.037 -0.191 0.000 0.770 46 A CB 0.405 19.378 19.000 -0.046 0.000 1.011 46 A HN 0.830 nan 8.150 nan 0.000 0.494 47 T N 2.271 116.431 114.554 -0.656 0.000 2.848 47 T HA 0.658 5.006 4.350 -0.003 0.000 0.285 47 T C -1.064 173.135 174.700 -0.835 0.000 0.995 47 T CA 0.047 61.855 62.100 -0.485 0.000 0.970 47 T CB 0.519 69.221 68.868 -0.278 0.000 0.976 47 T HN 0.390 nan 8.240 nan 0.000 0.441 48 F N 1.569 121.536 119.950 0.028 0.000 2.599 48 F HA 0.571 5.096 4.527 -0.003 0.000 0.311 48 F C 0.101 175.928 175.800 0.045 0.000 1.076 48 F CA -1.158 56.873 58.000 0.051 0.000 0.937 48 F CB 2.010 41.067 39.000 0.096 0.000 1.282 48 F HN 0.483 nan 8.300 nan 0.000 0.460 49 Q N 0.183 120.135 119.800 0.253 0.000 2.351 49 Q HA 0.827 5.165 4.340 -0.003 0.000 0.273 49 Q C -1.862 174.244 176.000 0.177 0.000 1.077 49 Q CA -1.121 54.775 55.803 0.155 0.000 0.843 49 Q CB 2.444 31.247 28.738 0.108 0.000 1.367 49 Q HN 0.440 nan 8.270 nan 0.000 0.449 50 V N 2.238 122.223 119.914 0.119 0.000 2.333 50 V HA 0.182 4.300 4.120 -0.003 0.000 0.274 50 V C -0.004 176.147 176.094 0.096 0.000 1.028 50 V CA -0.525 61.845 62.300 0.117 0.000 0.851 50 V CB 0.722 32.598 31.823 0.088 0.000 1.000 50 V HN 0.780 nan 8.190 nan 0.000 0.456 51 E N 2.532 122.811 120.200 0.132 0.000 2.422 51 E HA 0.153 4.501 4.350 -0.003 0.000 0.260 51 E C -0.304 176.346 176.600 0.083 0.000 1.108 51 E CA -0.360 56.114 56.400 0.123 0.000 0.943 51 E CB 1.048 30.864 29.700 0.193 0.000 0.961 51 E HN 0.470 nan 8.360 nan 0.000 0.443 52 V N 4.088 124.046 119.914 0.074 0.000 2.599 52 V HA -0.001 4.117 4.120 -0.003 0.000 0.300 52 V C -2.008 174.144 176.094 0.096 0.000 1.034 52 V CA -1.105 61.228 62.300 0.054 0.000 1.115 52 V CB 0.054 31.902 31.823 0.041 0.000 0.934 52 V HN 0.603 nan 8.190 nan 0.000 0.485 53 P HA 0.289 nan 4.420 nan 0.000 0.263 53 P C 0.227 177.643 177.300 0.194 0.000 1.195 53 P CA 0.609 63.747 63.100 0.063 0.000 0.762 53 P CB 0.560 32.239 31.700 -0.035 0.000 0.799 54 G N 0.722 109.751 108.800 0.382 0.000 2.870 54 G HA2 0.371 4.329 3.960 -0.003 0.000 0.299 54 G HA3 0.371 4.329 3.960 -0.003 0.000 0.299 54 G C 0.628 175.553 174.900 0.042 0.000 1.324 54 G CA -0.294 44.875 45.100 0.114 0.000 0.808 54 G HN 0.317 nan 8.290 nan 0.000 0.535 55 S N -0.390 115.289 115.700 -0.034 0.000 2.555 55 S HA -0.123 4.345 4.470 -0.003 0.000 0.230 55 S C 1.857 176.389 174.600 -0.114 0.000 0.978 55 S CA 1.502 59.672 58.200 -0.051 0.000 0.934 55 S CB -0.065 63.108 63.200 -0.044 0.000 0.766 55 S HN 0.688 nan 8.310 nan 0.000 0.533 56 Q N 1.295 120.952 119.800 -0.239 0.000 2.297 56 Q HA -0.036 4.302 4.340 -0.003 0.000 0.204 56 Q C -0.339 175.446 176.000 -0.358 0.000 0.962 56 Q CA 0.958 56.552 55.803 -0.347 0.000 0.879 56 Q CB -0.739 27.701 28.738 -0.497 0.000 0.947 56 Q HN 0.764 nan 8.270 nan 0.000 0.462 57 H N 1.481 120.500 119.070 -0.085 0.000 2.489 57 H HA 0.411 4.966 4.556 -0.002 0.000 0.322 57 H C 0.327 175.640 175.328 -0.024 0.000 1.091 57 H CA -0.752 55.259 56.048 -0.061 0.000 1.291 57 H CB 1.196 30.929 29.762 -0.048 0.000 1.436 57 H HN 0.254 nan 8.280 nan 0.000 0.480 58 I N -0.811 119.833 120.570 0.123 0.000 3.021 58 I HA 0.130 4.298 4.170 -0.003 0.000 0.303 58 I C 0.458 176.623 176.117 0.079 0.000 1.044 58 I CA -0.711 60.638 61.300 0.081 0.000 1.266 58 I CB 0.894 38.939 38.000 0.075 0.000 1.447 58 I HN 0.471 nan 8.210 nan 0.000 0.593 59 D N 1.568 122.001 120.400 0.054 0.000 2.133 59 D HA -0.190 4.448 4.640 -0.003 0.000 0.195 59 D C 2.305 178.627 176.300 0.036 0.000 0.997 59 D CA 2.132 56.156 54.000 0.040 0.000 0.840 59 D CB -0.213 40.606 40.800 0.032 0.000 0.947 59 D HN 0.793 nan 8.370 nan 0.000 0.452 60 S N -0.166 115.561 115.700 0.045 0.000 2.474 60 S HA -0.121 4.346 4.470 -0.003 0.000 0.235 60 S C 1.728 176.354 174.600 0.043 0.000 0.997 60 S CA 0.573 58.799 58.200 0.043 0.000 0.949 60 S CB -0.247 62.983 63.200 0.051 0.000 0.766 60 S HN 0.297 nan 8.310 nan 0.000 0.517 61 Q N 0.525 120.355 119.800 0.051 0.000 2.311 61 Q HA 0.104 4.442 4.340 -0.003 0.000 0.203 61 Q C 1.749 177.727 176.000 -0.036 0.000 0.954 61 Q CA 0.471 56.293 55.803 0.032 0.000 0.885 61 Q CB 0.002 28.784 28.738 0.074 0.000 0.963 61 Q HN 0.395 nan 8.270 nan 0.000 0.471 62 K N 1.604 121.986 120.400 -0.029 0.000 2.032 62 K HA -0.189 4.129 4.320 -0.003 0.000 0.209 62 K C 1.970 178.547 176.600 -0.038 0.000 1.048 62 K CA 1.614 57.868 56.287 -0.054 0.000 0.927 62 K CB -0.306 32.180 32.500 -0.022 0.000 0.712 62 K HN 0.348 nan 8.250 nan 0.000 0.441 63 K N 0.575 120.968 120.400 -0.013 0.000 2.057 63 K HA -0.011 4.306 4.320 -0.003 0.000 0.207 63 K C 2.163 178.760 176.600 -0.004 0.000 1.049 63 K CA 1.457 57.741 56.287 -0.005 0.000 0.931 63 K CB -0.300 32.203 32.500 0.005 0.000 0.714 63 K HN 0.004 nan 8.250 nan 0.000 0.440 64 A N 1.574 124.393 122.820 -0.002 0.000 1.968 64 A HA 0.012 4.330 4.320 -0.003 0.000 0.217 64 A C 2.139 179.721 177.584 -0.002 0.000 1.169 64 A CA 0.951 52.992 52.037 0.006 0.000 0.638 64 A CB -0.514 18.499 19.000 0.021 0.000 0.812 64 A HN 0.325 nan 8.150 nan 0.000 0.446 65 I N -0.184 120.365 120.570 -0.034 0.000 2.226 65 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 65 I C 2.406 178.515 176.117 -0.013 0.000 1.100 65 I CA 1.218 62.489 61.300 -0.048 0.000 1.374 65 I CB -0.285 37.630 38.000 -0.141 0.000 1.057 65 I HN 0.274 nan 8.210 nan 0.000 0.413 66 E N 0.608 120.800 120.200 -0.014 0.000 2.051 66 E HA -0.257 4.091 4.350 -0.003 0.000 0.192 66 E C 2.167 178.776 176.600 0.015 0.000 0.991 66 E CA 1.125 57.527 56.400 0.003 0.000 0.799 66 E CB -0.469 29.232 29.700 0.000 0.000 0.748 66 E HN 0.452 nan 8.360 nan 0.000 0.449 67 R N 0.280 120.787 120.500 0.012 0.000 2.081 67 R HA -0.135 4.203 4.340 -0.003 0.000 0.235 67 R C 2.331 178.645 176.300 0.024 0.000 1.131 67 R CA 1.645 57.754 56.100 0.015 0.000 0.960 67 R CB -0.206 30.102 30.300 0.013 0.000 0.856 67 R HN 0.072 nan 8.270 nan 0.000 0.436 68 M N 1.249 120.868 119.600 0.031 0.000 2.159 68 M HA -0.123 4.355 4.480 -0.003 0.000 0.263 68 M C 1.597 177.940 176.300 0.072 0.000 1.063 68 M CA 1.819 57.147 55.300 0.047 0.000 1.110 68 M CB 0.022 32.654 32.600 0.052 0.000 1.374 68 M HN 0.028 nan 8.290 nan 0.000 0.411 69 K N -0.131 120.315 120.400 0.077 0.000 2.097 69 K HA -0.158 4.160 4.320 -0.003 0.000 0.206 69 K C 1.601 178.254 176.600 0.090 0.000 1.049 69 K CA 1.501 57.864 56.287 0.126 0.000 0.933 69 K CB -0.406 32.167 32.500 0.121 0.000 0.717 69 K HN 0.380 nan 8.250 nan 0.000 0.442 70 D N 0.310 120.735 120.400 0.041 0.000 2.104 70 D HA -0.139 4.499 4.640 -0.003 0.000 0.194 70 D C 1.896 178.186 176.300 -0.017 0.000 0.994 70 D CA 1.462 55.463 54.000 0.002 0.000 0.830 70 D CB -0.530 40.272 40.800 0.003 0.000 0.959 70 D HN 0.128 nan 8.370 nan 0.000 0.452 71 T N 1.084 115.644 114.554 0.010 0.000 2.746 71 T HA -0.052 4.296 4.350 -0.003 0.000 0.267 71 T C 2.207 176.913 174.700 0.011 0.000 1.039 71 T CA 0.540 62.646 62.100 0.009 0.000 1.142 71 T CB -0.238 68.644 68.868 0.024 0.000 0.866 71 T HN 0.116 nan 8.240 nan 0.000 0.444 72 L N 0.513 121.764 121.223 0.047 0.000 2.093 72 L HA -0.034 4.304 4.340 -0.003 0.000 0.208 72 L C 2.850 179.659 176.870 -0.102 0.000 1.085 72 L CA 1.199 56.089 54.840 0.083 0.000 0.755 72 L CB -0.520 41.687 42.059 0.248 0.000 0.904 72 L HN 0.181 nan 8.230 nan 0.000 0.435 73 R N 0.884 121.175 120.500 -0.348 0.000 2.080 73 R HA -0.223 4.115 4.340 -0.003 0.000 0.236 73 R C 2.335 178.475 176.300 -0.267 0.000 1.137 73 R CA 1.932 57.619 56.100 -0.687 0.000 0.943 73 R CB -0.339 29.590 30.300 -0.618 0.000 0.846 73 R HN 0.335 nan 8.270 nan 0.000 0.431 74 I N 0.417 120.900 120.570 -0.145 0.000 2.439 74 I HA -0.112 4.056 4.170 -0.003 0.000 0.251 74 I C 2.131 178.214 176.117 -0.056 0.000 1.139 74 I CA 1.167 62.417 61.300 -0.083 0.000 1.438 74 I CB -0.092 37.874 38.000 -0.057 0.000 1.085 74 I HN 0.346 nan 8.210 nan 0.000 0.427 75 A N 0.406 123.210 122.820 -0.028 0.000 1.877 75 A HA -0.314 4.004 4.320 -0.003 0.000 0.216 75 A C 2.230 179.808 177.584 -0.009 0.000 1.186 75 A CA 1.933 53.971 52.037 0.002 0.000 0.620 75 A CB -1.219 17.809 19.000 0.048 0.000 0.822 75 A HN 0.642 nan 8.150 nan 0.000 0.443 76 Y N 0.581 120.823 120.300 -0.096 0.000 2.097 76 Y HA -0.192 4.357 4.550 -0.003 0.000 0.282 76 Y C 1.951 177.797 175.900 -0.089 0.000 1.152 76 Y CA 2.038 60.083 58.100 -0.091 0.000 1.136 76 Y CB -0.434 37.953 38.460 -0.123 0.000 0.975 76 Y HN 0.204 nan 8.280 nan 0.000 0.498 77 L N -0.305 120.797 121.223 -0.203 0.000 2.131 77 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 77 L C 2.307 179.041 176.870 -0.226 0.000 1.092 77 L CA 1.835 56.529 54.840 -0.244 0.000 0.759 77 L CB -0.845 41.164 42.059 -0.083 0.000 0.903 77 L HN 0.431 nan 8.230 nan 0.000 0.435 78 T N -4.518 109.939 114.554 -0.162 0.000 3.107 78 T HA 0.050 4.398 4.350 -0.003 0.000 0.249 78 T C 0.683 175.310 174.700 -0.121 0.000 1.096 78 T CA -0.028 62.002 62.100 -0.116 0.000 1.012 78 T CB -0.033 68.793 68.868 -0.070 0.000 0.977 78 T HN 0.402 nan 8.240 nan 0.000 0.527 79 E N 0.156 120.251 120.200 -0.175 0.000 2.791 79 E HA -0.173 4.175 4.350 -0.003 0.000 0.271 79 E C 0.296 176.868 176.600 -0.046 0.000 1.044 79 E CA 0.050 56.370 56.400 -0.134 0.000 0.814 79 E CB -2.162 27.465 29.700 -0.122 0.000 1.400 79 E HN 0.849 nan 8.360 nan 0.000 0.423 80 A N 1.418 124.221 122.820 -0.029 0.000 2.498 80 A HA 0.146 4.464 4.320 -0.003 0.000 0.239 80 A C 0.538 178.152 177.584 0.050 0.000 1.068 80 A CA 0.155 52.197 52.037 0.009 0.000 0.766 80 A CB 0.492 19.498 19.000 0.011 0.000 1.003 80 A HN 0.204 nan 8.150 nan 0.000 0.497 81 K N 2.302 122.733 120.400 0.051 0.000 2.416 81 K HA 0.284 4.602 4.320 -0.003 0.000 0.283 81 K C -0.759 175.892 176.600 0.085 0.000 1.037 81 K CA -0.103 56.231 56.287 0.077 0.000 0.995 81 K CB 0.246 32.776 32.500 0.050 0.000 0.938 81 K HN 0.441 nan 8.250 nan 0.000 0.475 82 V N 5.032 125.030 119.914 0.139 0.000 2.461 82 V HA 0.025 4.143 4.120 -0.003 0.000 0.275 82 V C 1.357 177.464 176.094 0.021 0.000 1.047 82 V CA -0.084 62.282 62.300 0.110 0.000 0.955 82 V CB 1.227 33.191 31.823 0.235 0.000 0.988 82 V HN 0.933 nan 8.190 nan 0.000 0.471 83 E N 4.474 124.670 120.200 -0.006 0.000 2.035 83 E HA 0.083 4.431 4.350 -0.003 0.000 0.191 83 E C 0.322 176.881 176.600 -0.069 0.000 0.966 83 E CA 0.700 57.081 56.400 -0.032 0.000 0.823 83 E CB 0.443 30.131 29.700 -0.021 0.000 0.791 83 E HN 0.639 nan 8.360 nan 0.000 0.459 84 K N 0.031 120.389 120.400 -0.069 0.000 2.443 84 K HA 0.515 4.833 4.320 -0.003 0.000 0.251 84 K C -1.126 175.403 176.600 -0.119 0.000 0.972 84 K CA -0.618 55.613 56.287 -0.093 0.000 0.833 84 K CB 2.266 34.725 32.500 -0.068 0.000 1.317 84 K HN 0.021 nan 8.250 nan 0.000 0.441 85 L N 1.151 122.276 121.223 -0.162 0.000 2.362 85 L HA 0.447 4.785 4.340 -0.003 0.000 0.275 85 L C -0.707 176.080 176.870 -0.138 0.000 0.998 85 L CA -1.030 53.686 54.840 -0.207 0.000 0.820 85 L CB 1.893 43.684 42.059 -0.447 0.000 1.270 85 L HN 0.671 nan 8.230 nan 0.000 0.415 86 c N 5.299 123.806 118.600 -0.154 0.000 2.325 86 c HA 0.725 5.293 4.570 -0.003 0.000 0.347 86 c C 0.237 174.180 174.090 -0.246 0.000 1.263 86 c CA -0.443 55.773 56.329 -0.187 0.000 1.806 86 c CB -0.182 42.188 42.510 -0.233 0.000 2.405 86 c HN 0.616 nan 8.230 nan 0.000 0.537 87 V N 4.852 124.662 119.914 -0.174 0.000 3.001 87 V HA 0.708 4.826 4.120 -0.003 0.000 0.314 87 V C -0.730 175.241 176.094 -0.205 0.000 1.099 87 V CA -0.932 61.303 62.300 -0.107 0.000 0.989 87 V CB 1.673 33.627 31.823 0.217 0.000 1.040 87 V HN 0.913 nan 8.190 nan 0.000 0.434 88 W N 3.112 124.427 121.300 0.025 0.000 2.316 88 W HA 0.360 5.019 4.660 -0.001 0.000 0.311 88 W C 0.424 176.876 176.519 -0.112 0.000 1.217 88 W CA -0.087 57.246 57.345 -0.019 0.000 1.199 88 W CB 1.449 30.913 29.460 0.007 0.000 1.202 88 W HN 1.004 nan 8.180 nan 0.000 0.528 89 N N 1.038 119.719 118.700 -0.030 0.000 2.214 89 N HA -0.126 4.612 4.740 -0.003 0.000 0.214 89 N C 0.218 175.699 175.510 -0.048 0.000 1.132 89 N CA -0.028 52.798 53.050 -0.373 0.000 0.856 89 N CB -0.513 37.711 38.487 -0.438 0.000 1.020 89 N HN 0.266 nan 8.380 nan 0.000 0.509 90 N N 0.230 118.975 118.700 0.076 0.000 2.251 90 N HA 0.074 4.812 4.740 -0.003 0.000 0.217 90 N C -0.576 174.982 175.510 0.082 0.000 1.124 90 N CA -0.014 53.081 53.050 0.076 0.000 0.843 90 N CB 0.357 38.879 38.487 0.059 0.000 1.024 90 N HN -0.030 nan 8.380 nan 0.000 0.501 91 K N -0.272 120.208 120.400 0.134 0.000 2.477 91 K HA 0.457 4.775 4.320 -0.003 0.000 0.255 91 K C -1.049 175.681 176.600 0.216 0.000 0.952 91 K CA -0.360 56.011 56.287 0.139 0.000 0.826 91 K CB 2.052 34.638 32.500 0.143 0.000 1.331 91 K HN -0.081 nan 8.250 nan 0.000 0.437 92 T N 2.953 117.595 114.554 0.147 0.000 2.841 92 T HA 0.436 4.784 4.350 -0.003 0.000 0.285 92 T C -2.395 172.342 174.700 0.061 0.000 0.991 92 T CA -1.308 60.861 62.100 0.116 0.000 0.966 92 T CB 1.584 70.494 68.868 0.069 0.000 0.962 92 T HN 0.252 nan 8.240 nan 0.000 0.438 93 P HA 0.128 nan 4.420 nan 0.000 0.269 93 P C -0.183 177.228 177.300 0.184 0.000 1.211 93 P CA -0.303 62.801 63.100 0.007 0.000 0.781 93 P CB 0.298 31.977 31.700 -0.035 0.000 0.877 94 H N -0.158 118.969 119.070 0.095 0.000 2.972 94 H HA 0.253 4.806 4.556 -0.005 0.000 0.343 94 H C 0.443 175.967 175.328 0.325 0.000 1.054 94 H CA -0.173 56.026 56.048 0.251 0.000 1.412 94 H CB -0.255 29.722 29.762 0.359 0.000 1.385 94 H HN 0.403 nan 8.280 nan 0.000 0.600 95 A N 4.871 127.960 122.820 0.448 0.000 2.260 95 A HA 0.366 4.684 4.320 -0.003 0.000 0.308 95 A C 0.399 178.225 177.584 0.404 0.000 1.254 95 A CA -0.683 51.602 52.037 0.415 0.000 0.874 95 A CB -0.036 19.212 19.000 0.413 0.000 1.153 95 A HN 0.696 nan 8.150 nan 0.000 0.527 96 I N 2.347 123.092 120.570 0.291 0.000 2.618 96 I HA 0.138 4.306 4.170 -0.003 0.000 0.284 96 I C 1.312 177.499 176.117 0.115 0.000 1.146 96 I CA 0.302 61.679 61.300 0.128 0.000 1.425 96 I CB 1.410 39.467 38.000 0.094 0.000 1.383 96 I HN 0.791 nan 8.210 nan 0.000 0.562 97 A N 5.304 127.999 122.820 -0.208 0.000 2.055 97 A HA 0.727 5.045 4.320 -0.003 0.000 0.205 97 A C 0.725 178.171 177.584 -0.230 0.000 1.235 97 A CA 0.670 52.445 52.037 -0.437 0.000 0.822 97 A CB 0.334 18.589 19.000 -1.242 0.000 0.903 97 A HN 0.756 nan 8.150 nan 0.000 0.473 98 A N -0.937 121.764 122.820 -0.197 0.000 2.604 98 A HA 0.676 4.994 4.320 -0.003 0.000 0.295 98 A C -1.377 176.149 177.584 -0.096 0.000 1.067 98 A CA -0.251 51.714 52.037 -0.120 0.000 0.683 98 A CB 0.698 19.621 19.000 -0.128 0.000 1.281 98 A HN 0.666 nan 8.150 nan 0.000 0.407 99 I N 1.150 121.688 120.570 -0.054 0.000 2.608 99 I HA 0.692 4.860 4.170 -0.003 0.000 0.295 99 I C -0.227 175.873 176.117 -0.028 0.000 1.049 99 I CA -0.333 60.943 61.300 -0.040 0.000 1.063 99 I CB 2.211 40.209 38.000 -0.005 0.000 1.248 99 I HN 0.864 nan 8.210 nan 0.000 0.424 100 S N 7.293 122.976 115.700 -0.028 0.000 2.500 100 S HA 0.720 5.188 4.470 -0.003 0.000 0.301 100 S C -0.833 173.764 174.600 -0.004 0.000 1.092 100 S CA -0.870 57.319 58.200 -0.017 0.000 1.030 100 S CB 1.782 64.968 63.200 -0.025 0.000 1.031 100 S HN 0.625 nan 8.310 nan 0.000 0.483 101 M N 2.546 122.148 119.600 0.004 0.000 2.321 101 M HA 0.764 5.242 4.480 -0.003 0.000 0.315 101 M C -0.570 175.735 176.300 0.008 0.000 1.052 101 M CA -0.470 54.839 55.300 0.014 0.000 0.936 101 M CB 2.202 34.815 32.600 0.021 0.000 1.639 101 M HN 1.025 nan 8.290 nan 0.000 0.433 102 A N 2.572 125.397 122.820 0.009 0.000 2.589 102 A HA 0.568 4.886 4.320 -0.003 0.000 0.296 102 A C -0.982 176.607 177.584 0.008 0.000 1.062 102 A CA -1.101 50.939 52.037 0.005 0.000 0.686 102 A CB 1.112 20.113 19.000 0.000 0.000 1.282 102 A HN 1.013 nan 8.150 nan 0.000 0.404 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 103 N CA 0.000 53.054 53.050 0.007 0.000 0.885 103 N CB 0.000 38.489 38.487 0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667