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 1lt6_1_N DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 P HA 0.282 nan 4.420 nan 0.000 0.271 2 P C -0.187 177.118 177.300 0.008 0.000 1.216 2 P CA -0.047 63.060 63.100 0.012 0.000 0.776 2 P CB 0.982 32.694 31.700 0.020 0.000 0.881 3 Q N 0.375 120.177 119.800 0.003 0.000 2.339 3 Q HA 0.064 4.404 4.340 0.000 0.000 0.205 3 Q C 0.965 176.964 176.000 -0.002 0.000 0.925 3 Q CA 0.983 56.786 55.803 0.001 0.000 0.898 3 Q CB 0.128 28.866 28.738 -0.001 0.000 1.013 3 Q HN 0.740 nan 8.270 nan 0.000 0.504 4 T N -3.272 111.281 114.554 -0.002 0.000 2.906 4 T HA 0.450 4.800 4.350 0.000 0.000 0.295 4 T C 0.951 175.646 174.700 -0.008 0.000 1.075 4 T CA -0.806 61.290 62.100 -0.007 0.000 1.005 4 T CB 1.462 70.323 68.868 -0.011 0.000 1.136 4 T HN 0.007 nan 8.240 nan 0.000 0.498 5 I N 0.916 121.475 120.570 -0.018 0.000 2.208 5 I HA -0.197 3.973 4.170 0.000 0.000 0.245 5 I C 2.206 178.307 176.117 -0.026 0.000 1.097 5 I CA 1.935 63.218 61.300 -0.028 0.000 1.363 5 I CB -0.348 37.625 38.000 -0.044 0.000 1.051 5 I HN 0.866 nan 8.210 nan 0.000 0.413 6 T N 0.621 115.160 114.554 -0.025 0.000 2.720 6 T HA -0.212 4.138 4.350 0.000 0.000 0.268 6 T C 1.673 176.367 174.700 -0.010 0.000 1.037 6 T CA 1.839 63.925 62.100 -0.023 0.000 1.144 6 T CB -0.300 68.554 68.868 -0.024 0.000 0.864 6 T HN 0.501 nan 8.240 nan 0.000 0.444 7 E N 0.573 120.770 120.200 -0.005 0.000 2.058 7 E HA -0.100 4.250 4.350 0.000 0.000 0.194 7 E C 2.242 178.852 176.600 0.018 0.000 0.997 7 E CA 0.906 57.307 56.400 0.002 0.000 0.801 7 E CB -0.298 29.403 29.700 0.001 0.000 0.746 7 E HN 0.365 nan 8.360 nan 0.000 0.450 8 L N 0.559 121.800 121.223 0.030 0.000 2.017 8 L HA -0.217 4.123 4.340 0.000 0.000 0.208 8 L C 2.640 179.591 176.870 0.134 0.000 1.073 8 L CA 1.290 56.177 54.840 0.078 0.000 0.745 8 L CB -0.307 41.788 42.059 0.059 0.000 0.894 8 L HN 0.294 nan 8.230 nan 0.000 0.432 9 c N -0.460 118.173 118.600 0.055 0.000 2.398 9 c HA -0.202 4.368 4.570 0.000 0.000 0.276 9 c C 3.006 177.157 174.090 0.102 0.000 1.222 9 c CA 1.613 57.965 56.329 0.038 0.000 1.746 9 c CB -0.833 41.651 42.510 -0.043 0.000 2.039 9 c HN 0.645 nan 8.230 nan 0.000 0.470 10 S N -0.112 115.619 115.700 0.051 0.000 2.584 10 S HA -0.133 4.337 4.470 0.000 0.000 0.240 10 S C 1.484 176.094 174.600 0.016 0.000 0.975 10 S CA 0.887 59.106 58.200 0.032 0.000 0.949 10 S CB -0.475 62.729 63.200 0.006 0.000 0.761 10 S HN 0.704 nan 8.310 nan 0.000 0.536 11 E N -0.694 119.513 120.200 0.012 0.000 2.442 11 E HA 0.046 4.396 4.350 0.000 0.000 0.195 11 E C -0.618 175.773 176.600 -0.349 0.000 1.030 11 E CA 0.389 56.672 56.400 -0.196 0.000 0.869 11 E CB 0.303 29.805 29.700 -0.331 0.000 0.857 11 E HN 0.511 nan 8.360 nan 0.000 0.505 12 Y N -0.118 120.205 120.300 0.037 0.000 2.487 12 Y HA 0.361 4.911 4.550 0.000 0.000 0.337 12 Y C 0.418 176.375 175.900 0.095 0.000 1.076 12 Y CA -1.044 57.113 58.100 0.096 0.000 1.115 12 Y CB 0.995 39.546 38.460 0.151 0.000 1.235 12 Y HN -0.242 nan 8.280 nan 0.000 0.468 13 R N 0.811 121.488 120.500 0.295 0.000 2.528 13 R HA 0.261 4.601 4.340 0.000 0.000 0.271 13 R C -0.411 176.055 176.300 0.278 0.000 1.056 13 R CA -0.152 56.073 56.100 0.209 0.000 1.117 13 R CB 0.185 30.576 30.300 0.152 0.000 1.085 13 R HN 0.971 nan 8.270 nan 0.000 0.530 14 N N 0.095 118.917 118.700 0.203 0.000 2.740 14 N HA -0.222 4.518 4.740 0.000 0.000 0.248 14 N C -1.272 174.392 175.510 0.257 0.000 1.062 14 N CA 1.211 54.396 53.050 0.226 0.000 0.704 14 N CB -0.949 37.686 38.487 0.246 0.000 0.968 14 N HN 0.778 nan 8.380 nan 0.000 0.547 15 T N -2.606 112.032 114.554 0.140 0.000 2.916 15 T HA 0.688 5.038 4.350 0.000 0.000 0.292 15 T C -0.664 174.041 174.700 0.010 0.000 1.064 15 T CA -0.883 61.228 62.100 0.018 0.000 1.011 15 T CB 2.908 71.703 68.868 -0.121 0.000 1.152 15 T HN 0.312 nan 8.240 nan 0.000 0.510 16 Q N 0.591 120.380 119.800 -0.018 0.000 2.522 16 Q HA 0.557 4.897 4.340 0.000 0.000 0.285 16 Q C -1.878 174.085 176.000 -0.061 0.000 0.982 16 Q CA -1.200 54.572 55.803 -0.052 0.000 0.805 16 Q CB 1.597 30.282 28.738 -0.088 0.000 1.457 16 Q HN 0.571 nan 8.270 nan 0.000 0.394 17 I N 2.332 122.833 120.570 -0.116 0.000 2.336 17 I HA 0.363 4.533 4.170 0.000 0.000 0.292 17 I C -1.018 175.013 176.117 -0.144 0.000 0.991 17 I CA -0.584 60.663 61.300 -0.088 0.000 1.227 17 I CB 0.654 38.605 38.000 -0.081 0.000 1.366 17 I HN 0.657 nan 8.210 nan 0.000 0.466 18 Y N 3.615 123.858 120.300 -0.095 0.000 2.335 18 Y HA 0.286 4.836 4.550 0.000 0.000 0.338 18 Y C 0.549 176.380 175.900 -0.116 0.000 0.977 18 Y CA -0.513 57.541 58.100 -0.077 0.000 1.114 18 Y CB 1.856 40.273 38.460 -0.071 0.000 1.182 18 Y HN 0.399 nan 8.280 nan 0.000 0.463 19 T N 5.568 120.149 114.554 0.045 0.000 2.811 19 T HA 0.225 4.575 4.350 0.000 0.000 0.309 19 T C 1.115 175.786 174.700 -0.049 0.000 1.005 19 T CA -0.305 61.783 62.100 -0.020 0.000 0.955 19 T CB 0.330 69.182 68.868 -0.026 0.000 0.970 19 T HN 0.470 nan 8.240 nan 0.000 0.496 20 I N 2.338 122.827 120.570 -0.135 0.000 2.429 20 I HA 0.035 4.205 4.170 0.000 0.000 0.247 20 I C 1.782 177.788 176.117 -0.185 0.000 1.099 20 I CA 0.694 61.827 61.300 -0.277 0.000 1.422 20 I CB -0.956 36.694 38.000 -0.584 0.000 1.112 20 I HN 0.811 nan 8.210 nan 0.000 0.430 21 N N 2.095 120.725 118.700 -0.116 0.000 2.721 21 N HA -0.215 4.525 4.740 0.000 0.000 0.249 21 N C -0.515 174.977 175.510 -0.030 0.000 1.072 21 N CA 0.711 53.728 53.050 -0.055 0.000 0.710 21 N CB -0.390 38.074 38.487 -0.038 0.000 0.993 21 N HN 0.466 nan 8.380 nan 0.000 0.547 22 D N -0.329 120.057 120.400 -0.024 0.000 2.639 22 D HA 0.271 4.911 4.640 0.000 0.000 0.271 22 D C -0.987 175.440 176.300 0.212 0.000 1.254 22 D CA -0.499 53.545 54.000 0.073 0.000 0.810 22 D CB 1.127 41.976 40.800 0.082 0.000 1.351 22 D HN 0.299 nan 8.370 nan 0.000 0.427 23 K N 0.731 121.276 120.400 0.242 0.000 2.090 23 K HA 0.540 4.860 4.320 0.000 0.000 0.250 23 K C 0.188 177.003 176.600 0.358 0.000 1.004 23 K CA -0.701 55.741 56.287 0.257 0.000 0.919 23 K CB 0.935 33.496 32.500 0.102 0.000 1.045 23 K HN 0.373 nan 8.250 nan 0.000 0.471 24 I N 2.510 123.189 120.570 0.181 0.000 2.648 24 I HA -0.120 4.050 4.170 0.000 0.000 0.284 24 I C 1.394 177.539 176.117 0.047 0.000 1.153 24 I CA -0.228 61.003 61.300 -0.115 0.000 1.426 24 I CB 0.630 38.676 38.000 0.077 0.000 1.381 24 I HN 0.633 nan 8.210 nan 0.000 0.571 25 L N 5.140 126.305 121.223 -0.096 0.000 2.130 25 L HA 0.108 4.449 4.340 0.000 0.000 0.200 25 L C 0.904 177.862 176.870 0.146 0.000 1.075 25 L CA 1.226 56.103 54.840 0.062 0.000 0.768 25 L CB 0.216 42.285 42.059 0.017 0.000 0.933 25 L HN 0.806 nan 8.230 nan 0.000 0.451 26 S N -1.871 113.813 115.700 -0.027 0.000 2.548 26 S HA 0.436 4.906 4.470 0.000 0.000 0.286 26 S C -1.275 173.162 174.600 -0.271 0.000 1.098 26 S CA -0.594 57.534 58.200 -0.120 0.000 0.930 26 S CB 2.039 65.182 63.200 -0.095 0.000 1.070 26 S HN 0.210 nan 8.310 nan 0.000 0.480 27 Y N 0.992 120.929 120.300 -0.605 0.000 2.361 27 Y HA 0.635 5.185 4.550 0.000 0.000 0.337 27 Y C -1.018 174.684 175.900 -0.330 0.000 0.965 27 Y CA -0.198 57.569 58.100 -0.554 0.000 1.091 27 Y CB 2.119 40.012 38.460 -0.944 0.000 1.182 27 Y HN 0.846 nan 8.280 nan 0.000 0.450 28 T N 6.456 120.533 114.554 -0.795 0.000 2.841 28 T HA 0.291 4.641 4.350 0.000 0.000 0.285 28 T C -1.427 172.827 174.700 -0.742 0.000 0.991 28 T CA -0.758 60.995 62.100 -0.577 0.000 0.966 28 T CB 1.272 69.950 68.868 -0.317 0.000 0.962 28 T HN 0.683 nan 8.240 nan 0.000 0.438 29 E N 1.916 121.807 120.200 -0.516 0.000 2.210 29 E HA 0.560 4.910 4.350 0.000 0.000 0.266 29 E C -1.259 175.248 176.600 -0.155 0.000 0.883 29 E CA -0.565 55.638 56.400 -0.328 0.000 0.761 29 E CB 1.405 31.014 29.700 -0.152 0.000 1.156 29 E HN 0.524 nan 8.360 nan 0.000 0.412 30 S N 4.185 119.816 115.700 -0.114 0.000 2.532 30 S HA 0.352 4.822 4.470 0.000 0.000 0.299 30 S C 0.200 174.775 174.600 -0.041 0.000 1.105 30 S CA -0.658 57.500 58.200 -0.071 0.000 1.018 30 S CB 0.854 64.011 63.200 -0.072 0.000 1.021 30 S HN 0.671 nan 8.310 nan 0.000 0.483 31 M N 3.727 123.311 119.600 -0.028 0.000 2.346 31 M HA 0.583 5.063 4.480 0.000 0.000 0.280 31 M C 0.481 176.771 176.300 -0.016 0.000 1.075 31 M CA -0.522 54.768 55.300 -0.016 0.000 0.989 31 M CB 0.214 32.809 32.600 -0.008 0.000 1.447 31 M HN 0.490 nan 8.290 nan 0.000 0.511 32 A N 1.940 124.748 122.820 -0.021 0.000 2.520 32 A HA 0.532 4.852 4.320 0.000 0.000 0.245 32 A C 0.931 178.506 177.584 -0.014 0.000 1.072 32 A CA 0.143 52.169 52.037 -0.018 0.000 0.761 32 A CB -0.416 18.571 19.000 -0.022 0.000 1.004 32 A HN 0.631 nan 8.150 nan 0.000 0.499 33 G N 1.325 110.118 108.800 -0.011 0.000 2.138 33 G HA2 0.269 4.229 3.960 0.000 0.000 0.244 33 G HA3 0.269 4.229 3.960 0.000 0.000 0.244 33 G C 0.606 175.500 174.900 -0.009 0.000 1.166 33 G CA 0.584 45.679 45.100 -0.009 0.000 0.902 33 G HN 1.051 nan 8.290 nan 0.000 0.460 34 K N 0.170 120.566 120.400 -0.006 0.000 3.407 34 K HA -0.210 4.110 4.320 0.000 0.000 0.312 34 K C 1.332 177.928 176.600 -0.007 0.000 1.302 34 K CA 1.498 57.782 56.287 -0.005 0.000 0.931 34 K CB -0.526 31.970 32.500 -0.006 0.000 1.257 34 K HN 0.472 nan 8.250 nan 0.000 0.454 35 R N 0.914 121.407 120.500 -0.011 0.000 2.569 35 R HA 0.087 4.427 4.340 0.000 0.000 0.422 35 R C -1.152 175.136 176.300 -0.020 0.000 0.980 35 R CA -0.138 55.953 56.100 -0.016 0.000 1.164 35 R CB 0.622 30.909 30.300 -0.021 0.000 1.520 35 R HN 0.086 nan 8.270 nan 0.000 0.567 36 E N 2.043 122.234 120.200 -0.015 0.000 1.909 36 E HA 0.013 4.363 4.350 0.000 0.000 0.253 36 E C 0.244 176.832 176.600 -0.020 0.000 1.268 36 E CA 0.543 56.933 56.400 -0.017 0.000 0.999 36 E CB -0.162 29.532 29.700 -0.009 0.000 1.072 36 E HN 0.339 nan 8.360 nan 0.000 0.428 37 M N -1.339 118.240 119.600 -0.036 0.000 2.755 37 M HA 0.701 5.181 4.480 0.000 0.000 0.273 37 M C -1.222 175.029 176.300 -0.082 0.000 1.278 37 M CA -1.294 53.982 55.300 -0.040 0.000 0.819 37 M CB 1.641 34.223 32.600 -0.031 0.000 1.694 37 M HN -0.065 nan 8.290 nan 0.000 0.460 38 V N 1.553 121.417 119.914 -0.084 0.000 2.656 38 V HA 0.655 4.775 4.120 0.000 0.000 0.307 38 V C -0.926 175.087 176.094 -0.136 0.000 1.051 38 V CA -0.479 61.720 62.300 -0.170 0.000 0.893 38 V CB 2.218 33.979 31.823 -0.103 0.000 0.999 38 V HN 0.735 nan 8.190 nan 0.000 0.426 39 I N 5.638 126.075 120.570 -0.221 0.000 2.608 39 I HA 0.641 4.811 4.170 0.000 0.000 0.295 39 I C -0.652 175.358 176.117 -0.178 0.000 1.049 39 I CA -0.655 60.560 61.300 -0.142 0.000 1.063 39 I CB 2.079 39.995 38.000 -0.141 0.000 1.248 39 I HN 0.613 nan 8.210 nan 0.000 0.424 40 I N 1.755 122.278 120.570 -0.079 0.000 2.828 40 I HA 0.847 5.017 4.170 0.000 0.000 0.302 40 I C -0.551 175.492 176.117 -0.124 0.000 1.101 40 I CA -0.349 60.885 61.300 -0.111 0.000 1.031 40 I CB 2.477 40.447 38.000 -0.049 0.000 1.231 40 I HN 0.615 nan 8.210 nan 0.000 0.427 41 T N 0.309 114.717 114.554 -0.244 0.000 2.865 41 T HA 0.736 5.086 4.350 0.000 0.000 0.294 41 T C -1.084 173.367 174.700 -0.415 0.000 1.119 41 T CA -0.530 61.448 62.100 -0.203 0.000 1.007 41 T CB 1.877 70.676 68.868 -0.114 0.000 1.225 41 T HN 0.503 nan 8.240 nan 0.000 0.515 42 F N 0.132 120.115 119.950 0.054 0.000 2.611 42 F HA 0.612 5.139 4.527 0.000 0.000 0.324 42 F C 1.668 177.496 175.800 0.047 0.000 1.061 42 F CA -1.343 56.702 58.000 0.076 0.000 0.954 42 F CB 2.163 41.225 39.000 0.103 0.000 1.301 42 F HN 0.751 nan 8.300 nan 0.000 0.482 43 K N 0.218 120.773 120.400 0.259 0.000 2.113 43 K HA -0.174 4.146 4.320 0.000 0.000 0.208 43 K C 1.618 178.295 176.600 0.128 0.000 1.047 43 K CA 2.023 58.400 56.287 0.151 0.000 0.928 43 K CB -0.176 32.408 32.500 0.140 0.000 0.716 43 K HN 0.699 nan 8.250 nan 0.000 0.446 44 S N -1.024 114.773 115.700 0.161 0.000 2.547 44 S HA 0.046 4.516 4.470 0.000 0.000 0.235 44 S C 1.363 176.014 174.600 0.085 0.000 0.980 44 S CA 0.695 58.960 58.200 0.109 0.000 0.941 44 S CB -0.070 63.193 63.200 0.105 0.000 0.763 44 S HN 0.582 nan 8.310 nan 0.000 0.532 45 G N 0.629 109.483 108.800 0.089 0.000 2.176 45 G HA2 -0.217 3.743 3.960 0.000 0.000 0.253 45 G HA3 -0.217 3.743 3.960 0.000 0.000 0.253 45 G C -0.224 174.672 174.900 -0.007 0.000 0.979 45 G CA -0.003 45.117 45.100 0.033 0.000 0.641 45 G HN 0.514 nan 8.290 nan 0.000 0.530 46 E N 1.411 121.633 120.200 0.036 0.000 2.376 46 E HA 0.410 4.760 4.350 0.000 0.000 0.266 46 E C 0.091 176.543 176.600 -0.246 0.000 1.009 46 E CA 0.585 56.915 56.400 -0.117 0.000 0.902 46 E CB 0.922 30.641 29.700 0.032 0.000 0.972 46 E HN 0.289 nan 8.360 nan 0.000 0.439 47 T N 3.398 117.587 114.554 -0.608 0.000 2.841 47 T HA 0.644 4.994 4.350 0.000 0.000 0.283 47 T C -0.504 173.659 174.700 -0.894 0.000 1.000 47 T CA -0.512 61.276 62.100 -0.520 0.000 0.977 47 T CB 0.452 69.150 68.868 -0.284 0.000 0.979 47 T HN 0.196 nan 8.240 nan 0.000 0.446 48 F N 0.948 120.885 119.950 -0.022 0.000 2.643 48 F HA 0.627 5.154 4.527 0.000 0.000 0.314 48 F C -0.084 175.708 175.800 -0.013 0.000 1.096 48 F CA -1.108 56.885 58.000 -0.012 0.000 0.953 48 F CB 2.071 41.076 39.000 0.009 0.000 1.345 48 F HN 0.561 nan 8.300 nan 0.000 0.468 49 Q N -0.369 119.564 119.800 0.222 0.000 2.495 49 Q HA 0.841 5.181 4.340 0.000 0.000 0.287 49 Q C -2.225 173.857 176.000 0.136 0.000 1.078 49 Q CA -1.126 54.749 55.803 0.119 0.000 0.793 49 Q CB 2.661 31.442 28.738 0.072 0.000 1.459 49 Q HN 0.417 nan 8.270 nan 0.000 0.422 50 V N 2.085 122.051 119.914 0.088 0.000 2.304 50 V HA 0.217 4.337 4.120 0.000 0.000 0.278 50 V C -0.273 175.863 176.094 0.070 0.000 1.018 50 V CA -0.558 61.795 62.300 0.089 0.000 0.814 50 V CB 0.836 32.692 31.823 0.054 0.000 1.021 50 V HN 0.767 nan 8.190 nan 0.000 0.440 51 E N 2.310 122.576 120.200 0.109 0.000 2.468 51 E HA 0.094 4.444 4.350 0.000 0.000 0.263 51 E C -0.197 176.448 176.600 0.075 0.000 1.192 51 E CA -0.196 56.267 56.400 0.105 0.000 1.016 51 E CB 0.629 30.432 29.700 0.172 0.000 0.980 51 E HN 0.443 nan 8.360 nan 0.000 0.467 52 V N 2.880 122.838 119.914 0.074 0.000 2.715 52 V HA 0.077 4.197 4.120 0.000 0.000 0.299 52 V C -2.041 174.117 176.094 0.106 0.000 1.054 52 V CA -1.416 60.915 62.300 0.051 0.000 1.077 52 V CB 0.502 32.345 31.823 0.033 0.000 0.972 52 V HN 0.586 nan 8.190 nan 0.000 0.484 53 P HA 0.309 nan 4.420 nan 0.000 0.264 53 P C 0.225 177.638 177.300 0.189 0.000 1.193 53 P CA 0.623 63.777 63.100 0.089 0.000 0.763 53 P CB 0.580 32.281 31.700 0.003 0.000 0.810 54 G N 0.543 109.553 108.800 0.350 0.000 2.846 54 G HA2 0.275 4.235 3.960 0.000 0.000 0.299 54 G HA3 0.275 4.235 3.960 0.000 0.000 0.299 54 G C 0.582 175.491 174.900 0.015 0.000 1.242 54 G CA -0.416 44.741 45.100 0.094 0.000 0.800 54 G HN 0.228 nan 8.290 nan 0.000 0.538 55 S N -0.157 115.508 115.700 -0.060 0.000 2.447 55 S HA -0.106 4.364 4.470 0.000 0.000 0.233 55 S C 2.193 176.711 174.600 -0.137 0.000 1.006 55 S CA 1.833 59.989 58.200 -0.073 0.000 0.957 55 S CB -0.116 63.046 63.200 -0.063 0.000 0.773 55 S HN 0.563 nan 8.310 nan 0.000 0.507 56 Q N 0.850 120.478 119.800 -0.286 0.000 2.172 56 Q HA 0.045 4.385 4.340 0.000 0.000 0.200 56 Q C 0.139 175.935 176.000 -0.340 0.000 0.964 56 Q CA 0.972 56.550 55.803 -0.374 0.000 0.855 56 Q CB -0.506 27.885 28.738 -0.580 0.000 0.918 56 Q HN 0.664 nan 8.270 nan 0.000 0.444 57 H N 0.569 119.587 119.070 -0.086 0.000 2.629 57 H HA 0.317 4.873 4.556 0.000 0.000 0.357 57 H C 0.176 175.489 175.328 -0.025 0.000 1.121 57 H CA -0.676 55.337 56.048 -0.059 0.000 1.406 57 H CB 0.710 30.445 29.762 -0.045 0.000 1.456 57 H HN 0.226 nan 8.280 nan 0.000 0.579 58 I N -1.169 119.475 120.570 0.124 0.000 2.664 58 I HA 0.255 4.425 4.170 0.000 0.000 0.308 58 I C 0.199 176.360 176.117 0.073 0.000 0.984 58 I CA -0.852 60.494 61.300 0.077 0.000 1.213 58 I CB 1.496 39.539 38.000 0.071 0.000 1.379 58 I HN 0.475 nan 8.210 nan 0.000 0.501 59 D N 2.108 122.538 120.400 0.051 0.000 2.157 59 D HA -0.247 4.393 4.640 0.000 0.000 0.191 59 D C 2.212 178.534 176.300 0.037 0.000 1.004 59 D CA 2.591 56.615 54.000 0.039 0.000 0.854 59 D CB -0.185 40.633 40.800 0.030 0.000 0.936 59 D HN 0.813 nan 8.370 nan 0.000 0.446 60 S N -0.401 115.325 115.700 0.043 0.000 2.465 60 S HA -0.202 4.268 4.470 0.000 0.000 0.241 60 S C 1.726 176.350 174.600 0.041 0.000 1.000 60 S CA 0.800 59.025 58.200 0.042 0.000 0.964 60 S CB -0.261 62.969 63.200 0.051 0.000 0.763 60 S HN 0.314 nan 8.310 nan 0.000 0.512 61 Q N 0.213 120.040 119.800 0.046 0.000 2.398 61 Q HA 0.119 4.459 4.340 0.000 0.000 0.204 61 Q C 1.603 177.586 176.000 -0.028 0.000 0.932 61 Q CA 0.222 56.041 55.803 0.027 0.000 0.916 61 Q CB 0.108 28.883 28.738 0.062 0.000 1.024 61 Q HN 0.320 nan 8.270 nan 0.000 0.504 62 K N 1.172 121.562 120.400 -0.016 0.000 2.009 62 K HA -0.162 4.158 4.320 0.000 0.000 0.210 62 K C 1.740 178.322 176.600 -0.029 0.000 1.049 62 K CA 1.391 57.658 56.287 -0.033 0.000 0.929 62 K CB -0.214 32.282 32.500 -0.007 0.000 0.714 62 K HN 0.155 nan 8.250 nan 0.000 0.440 63 K N 0.351 120.745 120.400 -0.010 0.000 2.147 63 K HA -0.027 4.293 4.320 0.000 0.000 0.205 63 K C 2.137 178.733 176.600 -0.007 0.000 1.049 63 K CA 1.065 57.349 56.287 -0.005 0.000 0.936 63 K CB -0.103 32.400 32.500 0.004 0.000 0.722 63 K HN 0.141 nan 8.250 nan 0.000 0.446 64 A N 1.267 124.083 122.820 -0.007 0.000 1.969 64 A HA -0.107 4.213 4.320 0.000 0.000 0.218 64 A C 2.045 179.620 177.584 -0.015 0.000 1.169 64 A CA 1.067 53.102 52.037 -0.003 0.000 0.635 64 A CB -0.419 18.587 19.000 0.011 0.000 0.810 64 A HN 0.149 nan 8.150 nan 0.000 0.445 65 I N -0.216 120.326 120.570 -0.047 0.000 2.202 65 I HA -0.202 3.968 4.170 0.000 0.000 0.242 65 I C 2.378 178.480 176.117 -0.025 0.000 1.091 65 I CA 1.211 62.474 61.300 -0.062 0.000 1.368 65 I CB -0.270 37.643 38.000 -0.145 0.000 1.058 65 I HN 0.256 nan 8.210 nan 0.000 0.410 66 E N 0.582 120.769 120.200 -0.021 0.000 2.077 66 E HA -0.256 4.094 4.350 0.000 0.000 0.193 66 E C 2.144 178.749 176.600 0.009 0.000 0.989 66 E CA 1.058 57.456 56.400 -0.003 0.000 0.800 66 E CB -0.489 29.209 29.700 -0.003 0.000 0.746 66 E HN 0.455 nan 8.360 nan 0.000 0.452 67 R N 0.250 120.754 120.500 0.006 0.000 2.081 67 R HA -0.124 4.216 4.340 0.000 0.000 0.235 67 R C 2.308 178.619 176.300 0.017 0.000 1.131 67 R CA 1.566 57.672 56.100 0.010 0.000 0.960 67 R CB -0.193 30.112 30.300 0.008 0.000 0.856 67 R HN 0.063 nan 8.270 nan 0.000 0.436 68 M N 1.265 120.876 119.600 0.017 0.000 2.117 68 M HA -0.129 4.351 4.480 0.000 0.000 0.262 68 M C 1.594 177.923 176.300 0.047 0.000 1.065 68 M CA 1.828 57.144 55.300 0.027 0.000 1.114 68 M CB -0.004 32.611 32.600 0.024 0.000 1.361 68 M HN 0.041 nan 8.290 nan 0.000 0.408 69 K N -0.232 120.198 120.400 0.051 0.000 2.026 69 K HA -0.152 4.168 4.320 0.000 0.000 0.208 69 K C 1.659 178.309 176.600 0.084 0.000 1.048 69 K CA 1.582 57.920 56.287 0.086 0.000 0.929 69 K CB -0.462 32.081 32.500 0.072 0.000 0.713 69 K HN 0.348 nan 8.250 nan 0.000 0.439 70 D N 0.332 120.761 120.400 0.047 0.000 2.149 70 D HA -0.129 4.511 4.640 0.000 0.000 0.198 70 D C 1.878 178.188 176.300 0.017 0.000 0.990 70 D CA 1.395 55.411 54.000 0.027 0.000 0.839 70 D CB -0.435 40.374 40.800 0.016 0.000 0.948 70 D HN 0.183 nan 8.370 nan 0.000 0.460 71 T N 1.039 115.608 114.554 0.026 0.000 2.737 71 T HA -0.095 4.255 4.350 0.000 0.000 0.265 71 T C 1.946 176.666 174.700 0.033 0.000 1.038 71 T CA 0.428 62.542 62.100 0.023 0.000 1.144 71 T CB -0.200 68.682 68.868 0.024 0.000 0.866 71 T HN -0.004 nan 8.240 nan 0.000 0.434 72 L N 1.143 122.404 121.223 0.064 0.000 2.046 72 L HA 0.029 4.369 4.340 0.000 0.000 0.208 72 L C 2.583 179.470 176.870 0.029 0.000 1.077 72 L CA 1.504 56.404 54.840 0.099 0.000 0.747 72 L CB -0.902 41.262 42.059 0.174 0.000 0.896 72 L HN 0.160 nan 8.230 nan 0.000 0.432 73 R N -0.337 120.123 120.500 -0.067 0.000 2.080 73 R HA -0.216 4.124 4.340 0.000 0.000 0.236 73 R C 2.323 178.517 176.300 -0.178 0.000 1.137 73 R CA 2.036 57.908 56.100 -0.380 0.000 0.943 73 R CB -0.564 29.578 30.300 -0.264 0.000 0.846 73 R HN 0.264 nan 8.270 nan 0.000 0.431 74 I N 1.091 121.613 120.570 -0.079 0.000 2.315 74 I HA -0.226 3.944 4.170 0.000 0.000 0.248 74 I C 2.405 178.504 176.117 -0.030 0.000 1.117 74 I CA 2.157 63.428 61.300 -0.048 0.000 1.404 74 I CB -0.436 37.546 38.000 -0.030 0.000 1.071 74 I HN 0.402 nan 8.210 nan 0.000 0.419 75 T N -1.917 112.637 114.554 0.001 0.000 2.904 75 T HA -0.245 4.105 4.350 0.000 0.000 0.267 75 T C 2.044 176.749 174.700 0.008 0.000 1.059 75 T CA 1.420 63.527 62.100 0.013 0.000 1.137 75 T CB -0.844 68.050 68.868 0.043 0.000 0.879 75 T HN 0.485 nan 8.240 nan 0.000 0.467 76 Y N 2.045 122.295 120.300 -0.083 0.000 2.163 76 Y HA 0.113 4.663 4.550 0.000 0.000 0.288 76 Y C 2.054 177.898 175.900 -0.094 0.000 1.136 76 Y CA 1.221 59.266 58.100 -0.091 0.000 1.147 76 Y CB -0.493 37.876 38.460 -0.151 0.000 0.987 76 Y HN 0.179 nan 8.280 nan 0.000 0.509 77 L N -0.128 120.976 121.223 -0.197 0.000 2.079 77 L HA -0.194 4.146 4.340 0.000 0.000 0.210 77 L C 2.258 178.995 176.870 -0.222 0.000 1.081 77 L CA 1.965 56.664 54.840 -0.236 0.000 0.752 77 L CB -1.204 40.802 42.059 -0.088 0.000 0.896 77 L HN 0.411 nan 8.230 nan 0.000 0.433 78 T N -4.615 109.847 114.554 -0.154 0.000 3.129 78 T HA 0.080 4.430 4.350 0.000 0.000 0.251 78 T C 0.675 175.304 174.700 -0.118 0.000 1.117 78 T CA 0.062 62.095 62.100 -0.112 0.000 1.034 78 T CB 0.095 68.924 68.868 -0.065 0.000 0.968 78 T HN 0.227 nan 8.240 nan 0.000 0.526 79 E N 0.363 120.458 120.200 -0.175 0.000 2.791 79 E HA -0.136 4.214 4.350 0.000 0.000 0.271 79 E C -0.439 176.129 176.600 -0.054 0.000 1.044 79 E CA 0.823 57.141 56.400 -0.137 0.000 0.814 79 E CB -2.364 27.265 29.700 -0.118 0.000 1.400 79 E HN 0.580 nan 8.360 nan 0.000 0.423 80 T N 1.292 115.825 114.554 -0.035 0.000 2.870 80 T HA 0.090 4.441 4.350 0.000 0.000 0.300 80 T C 0.455 175.178 174.700 0.038 0.000 0.989 80 T CA -0.256 61.844 62.100 0.000 0.000 1.139 80 T CB 0.711 69.579 68.868 0.000 0.000 0.920 80 T HN 0.009 nan 8.240 nan 0.000 0.537 81 K N 2.948 123.371 120.400 0.039 0.000 2.382 81 K HA 0.194 4.514 4.320 0.000 0.000 0.275 81 K C -0.003 176.635 176.600 0.063 0.000 1.009 81 K CA -0.309 56.014 56.287 0.061 0.000 0.970 81 K CB 0.516 33.036 32.500 0.034 0.000 0.934 81 K HN 0.415 nan 8.250 nan 0.000 0.479 82 I N 2.762 123.384 120.570 0.087 0.000 2.359 82 I HA -0.001 4.169 4.170 0.000 0.000 0.294 82 I C 1.166 177.276 176.117 -0.012 0.000 0.987 82 I CA -0.125 61.208 61.300 0.056 0.000 1.225 82 I CB 1.339 39.410 38.000 0.119 0.000 1.366 82 I HN 0.681 nan 8.210 nan 0.000 0.466 83 D N 5.838 126.225 120.400 -0.021 0.000 2.191 83 D HA 0.061 4.701 4.640 0.000 0.000 0.221 83 D C 0.396 176.660 176.300 -0.060 0.000 1.006 83 D CA 1.583 55.561 54.000 -0.036 0.000 0.910 83 D CB 0.622 41.407 40.800 -0.026 0.000 1.031 83 D HN 0.452 nan 8.370 nan 0.000 0.447 84 K N -0.624 119.741 120.400 -0.059 0.000 2.352 84 K HA 0.491 4.811 4.320 0.000 0.000 0.240 84 K C -1.284 175.256 176.600 -0.101 0.000 1.017 84 K CA -0.964 55.278 56.287 -0.074 0.000 0.851 84 K CB 2.170 34.635 32.500 -0.057 0.000 1.261 84 K HN 0.037 nan 8.250 nan 0.000 0.451 85 L N 1.277 122.429 121.223 -0.118 0.000 2.410 85 L HA 0.344 4.684 4.340 0.000 0.000 0.270 85 L C -1.080 175.709 176.870 -0.134 0.000 0.983 85 L CA -0.690 54.039 54.840 -0.186 0.000 0.822 85 L CB 1.453 43.281 42.059 -0.385 0.000 1.285 85 L HN 0.784 nan 8.230 nan 0.000 0.409 86 c N 6.060 124.554 118.600 -0.176 0.000 2.271 86 c HA 0.811 5.381 4.570 0.000 0.000 0.323 86 c C 0.000 173.923 174.090 -0.279 0.000 1.245 86 c CA -0.395 55.815 56.329 -0.197 0.000 1.548 86 c CB -0.182 42.187 42.510 -0.235 0.000 2.214 86 c HN 0.587 nan 8.230 nan 0.000 0.477 87 V N 4.040 123.853 119.914 -0.169 0.000 2.914 87 V HA 0.703 4.823 4.120 0.000 0.000 0.314 87 V C -0.657 175.403 176.094 -0.056 0.000 1.084 87 V CA -0.896 61.338 62.300 -0.110 0.000 0.963 87 V CB 1.614 33.498 31.823 0.101 0.000 1.025 87 V HN 0.882 nan 8.190 nan 0.000 0.432 88 W N 3.545 124.896 121.300 0.086 0.000 2.311 88 W HA 0.321 4.981 4.660 0.000 0.000 0.310 88 W C 0.641 177.233 176.519 0.120 0.000 1.274 88 W CA -0.061 57.333 57.345 0.082 0.000 1.215 88 W CB 1.304 30.795 29.460 0.051 0.000 1.227 88 W HN 1.018 nan 8.180 nan 0.000 0.523 89 N N 1.338 120.230 118.700 0.320 0.000 2.270 89 N HA -0.138 4.602 4.740 0.000 0.000 0.198 89 N C 0.185 175.807 175.510 0.187 0.000 1.117 89 N CA 0.077 53.275 53.050 0.247 0.000 0.845 89 N CB -0.480 38.130 38.487 0.206 0.000 0.980 89 N HN 0.260 nan 8.380 nan 0.000 0.486 90 N N 0.184 118.995 118.700 0.185 0.000 2.376 90 N HA 0.110 4.850 4.740 0.000 0.000 0.249 90 N C -0.654 174.905 175.510 0.083 0.000 1.140 90 N CA -0.124 52.993 53.050 0.112 0.000 0.870 90 N CB 0.342 38.882 38.487 0.089 0.000 1.124 90 N HN -0.049 nan 8.380 nan 0.000 0.505 91 K N -0.305 120.160 120.400 0.109 0.000 2.502 91 K HA 0.440 4.761 4.320 0.000 0.000 0.257 91 K C -1.157 175.491 176.600 0.080 0.000 0.938 91 K CA -0.339 55.997 56.287 0.081 0.000 0.819 91 K CB 2.132 34.693 32.500 0.101 0.000 1.333 91 K HN -0.021 nan 8.250 nan 0.000 0.434 92 T N 3.628 118.209 114.554 0.046 0.000 2.847 92 T HA 0.410 4.760 4.350 0.000 0.000 0.291 92 T C -2.102 172.603 174.700 0.009 0.000 0.998 92 T CA -1.142 60.972 62.100 0.024 0.000 0.967 92 T CB 1.522 70.396 68.868 0.009 0.000 0.954 92 T HN 0.360 nan 8.240 nan 0.000 0.441 93 P HA 0.244 nan 4.420 nan 0.000 0.275 93 P C -0.261 177.079 177.300 0.067 0.000 1.266 93 P CA -0.695 62.393 63.100 -0.020 0.000 0.793 93 P CB 0.776 32.423 31.700 -0.089 0.000 1.074 94 N N -0.580 118.179 118.700 0.098 0.000 2.407 94 N HA 0.078 4.818 4.740 0.000 0.000 0.250 94 N C 0.131 175.844 175.510 0.339 0.000 1.236 94 N CA 0.189 53.397 53.050 0.263 0.000 0.879 94 N CB 0.227 38.937 38.487 0.372 0.000 1.088 94 N HN 0.291 nan 8.380 nan 0.000 0.450 95 S N 2.085 117.991 115.700 0.342 0.000 2.457 95 S HA 0.337 4.807 4.470 0.000 0.000 0.289 95 S C 0.020 174.823 174.600 0.338 0.000 1.163 95 S CA -0.822 57.596 58.200 0.365 0.000 1.078 95 S CB 0.293 63.752 63.200 0.432 0.000 0.987 95 S HN 0.301 nan 8.310 nan 0.000 0.482 96 I N 4.496 125.194 120.570 0.213 0.000 2.533 96 I HA 0.158 4.328 4.170 0.000 0.000 0.284 96 I C 1.146 177.257 176.117 -0.010 0.000 1.109 96 I CA -0.181 61.139 61.300 0.033 0.000 1.412 96 I CB 0.947 38.953 38.000 0.009 0.000 1.396 96 I HN 0.817 nan 8.210 nan 0.000 0.543 97 A N 5.307 127.916 122.820 -0.350 0.000 2.013 97 A HA 0.718 5.038 4.320 0.000 0.000 0.204 97 A C 0.811 178.209 177.584 -0.310 0.000 1.262 97 A CA 0.706 52.378 52.037 -0.608 0.000 0.800 97 A CB 0.317 18.467 19.000 -1.416 0.000 0.909 97 A HN 0.768 nan 8.150 nan 0.000 0.472 98 A N -1.169 121.499 122.820 -0.254 0.000 2.609 98 A HA 0.738 5.058 4.320 0.000 0.000 0.291 98 A C -1.337 176.173 177.584 -0.123 0.000 1.096 98 A CA -0.274 51.671 52.037 -0.154 0.000 0.684 98 A CB 0.710 19.621 19.000 -0.148 0.000 1.282 98 A HN 0.639 nan 8.150 nan 0.000 0.412 99 I N 0.289 120.812 120.570 -0.078 0.000 2.894 99 I HA 0.717 4.887 4.170 0.000 0.000 0.302 99 I C -0.509 175.583 176.117 -0.042 0.000 1.188 99 I CA -0.239 61.024 61.300 -0.061 0.000 1.014 99 I CB 2.359 40.340 38.000 -0.032 0.000 1.242 99 I HN 1.046 nan 8.210 nan 0.000 0.430 100 S N 6.546 122.224 115.700 -0.037 0.000 2.546 100 S HA 0.800 5.270 4.470 0.000 0.000 0.274 100 S C -1.100 173.490 174.600 -0.016 0.000 1.121 100 S CA -0.815 57.369 58.200 -0.026 0.000 0.887 100 S CB 1.932 65.113 63.200 -0.031 0.000 1.094 100 S HN 0.602 nan 8.310 nan 0.000 0.474 101 M N 2.202 121.797 119.600 -0.009 0.000 2.550 101 M HA 0.642 5.122 4.480 0.000 0.000 0.292 101 M C -1.039 175.258 176.300 -0.005 0.000 1.221 101 M CA -0.540 54.759 55.300 -0.002 0.000 0.873 101 M CB 2.861 35.465 32.600 0.007 0.000 1.727 101 M HN 0.961 nan 8.290 nan 0.000 0.459 102 K N 0.161 120.559 120.400 -0.004 0.000 2.555 102 K HA 0.544 4.864 4.320 0.000 0.000 0.279 102 K C -1.673 174.925 176.600 -0.004 0.000 0.986 102 K CA -1.014 55.270 56.287 -0.005 0.000 0.880 102 K CB 1.880 34.375 32.500 -0.008 0.000 1.474 102 K HN 0.615 nan 8.250 nan 0.000 0.433 103 N N 0.000 118.698 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667