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 3ahp_1_C DATA FIRST_RESID 2 DATA SEQUENCE YKPEQLLIFT TCPDADIACR IATALVEAKL AACVQIGQAV ESIYQWDNNI DATA SEQUENCE CQSHEVPMQI KCMTTDYPAI EQLVITMHPY EVPEFIATPI IGGFGPYLQW DATA SEQUENCE IKDNSPS 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.895 175.900 -0.009 0.000 1.272 2 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 2 Y CB 0.000 38.454 38.460 -0.011 0.000 1.050 3 K N 2.968 123.404 120.400 0.060 0.000 2.507 3 K HA 0.551 4.870 4.320 -0.002 0.000 0.252 3 K C -2.843 173.779 176.600 0.037 0.000 0.943 3 K CA -1.466 54.873 56.287 0.087 0.000 0.808 3 K CB 2.050 34.601 32.500 0.085 0.000 1.142 3 K HN 0.099 nan 8.250 nan 0.000 0.426 4 P HA 0.171 nan 4.420 nan 0.000 0.278 4 P C 0.184 177.491 177.300 0.012 0.000 1.238 4 P CA -0.254 62.859 63.100 0.021 0.000 0.794 4 P CB 1.257 32.972 31.700 0.024 0.000 0.955 5 E N 0.030 120.235 120.200 0.008 0.000 2.152 5 E HA -0.090 4.259 4.350 -0.002 0.000 0.192 5 E C 0.435 177.035 176.600 0.001 0.000 0.983 5 E CA 0.847 57.248 56.400 0.002 0.000 0.818 5 E CB 0.439 30.137 29.700 -0.004 0.000 0.758 5 E HN 0.557 nan 8.360 nan 0.000 0.467 6 Q N -0.140 119.663 119.800 0.005 0.000 2.456 6 Q HA 0.541 4.880 4.340 -0.002 0.000 0.283 6 Q C -1.277 174.730 176.000 0.010 0.000 1.084 6 Q CA -0.920 54.885 55.803 0.003 0.000 0.801 6 Q CB 1.790 30.524 28.738 -0.006 0.000 1.434 6 Q HN -0.110 nan 8.270 nan 0.000 0.419 7 L N 1.452 122.680 121.223 0.008 0.000 2.381 7 L HA 0.454 4.793 4.340 -0.002 0.000 0.268 7 L C -1.365 175.493 176.870 -0.021 0.000 0.997 7 L CA -0.691 54.151 54.840 0.004 0.000 0.818 7 L CB 2.109 44.179 42.059 0.020 0.000 1.310 7 L HN 0.676 nan 8.230 nan 0.000 0.416 8 L N 4.736 125.936 121.223 -0.039 0.000 2.262 8 L HA 0.555 4.894 4.340 -0.002 0.000 0.288 8 L C -0.641 176.095 176.870 -0.224 0.000 1.035 8 L CA 0.212 54.961 54.840 -0.151 0.000 0.820 8 L CB 0.403 42.382 42.059 -0.133 0.000 1.204 8 L HN 0.390 nan 8.230 nan 0.000 0.424 9 I N 5.116 125.501 120.570 -0.307 0.000 2.392 9 I HA 0.322 4.490 4.170 -0.002 0.000 0.295 9 I C -0.763 175.081 176.117 -0.454 0.000 0.985 9 I CA -0.455 60.658 61.300 -0.313 0.000 1.221 9 I CB 1.066 38.858 38.000 -0.346 0.000 1.366 9 I HN 0.398 nan 8.210 nan 0.000 0.467 10 F N 3.445 123.281 119.950 -0.189 0.000 2.443 10 F HA 0.624 5.149 4.527 -0.002 0.000 0.335 10 F C 0.596 176.318 175.800 -0.130 0.000 1.104 10 F CA -0.344 57.586 58.000 -0.116 0.000 1.013 10 F CB 2.043 41.007 39.000 -0.061 0.000 1.136 10 F HN 0.443 nan 8.300 nan 0.000 0.470 11 T N -2.158 112.479 114.554 0.139 0.000 2.681 11 T HA 0.805 5.154 4.350 -0.002 0.000 0.296 11 T C -0.731 174.069 174.700 0.166 0.000 1.157 11 T CA -1.013 61.190 62.100 0.170 0.000 1.025 11 T CB 1.773 70.797 68.868 0.260 0.000 1.441 11 T HN 0.616 nan 8.240 nan 0.000 0.504 12 T N -1.875 112.790 114.554 0.184 0.000 2.909 12 T HA 0.714 5.063 4.350 -0.002 0.000 0.299 12 T C -0.662 174.146 174.700 0.179 0.000 1.073 12 T CA -0.737 61.450 62.100 0.147 0.000 0.999 12 T CB 0.962 69.906 68.868 0.127 0.000 1.098 12 T HN 0.951 nan 8.240 nan 0.000 0.477 13 C N 2.360 121.685 119.300 0.041 0.000 2.595 13 C HA 0.613 5.072 4.460 -0.002 0.000 0.338 13 C C -1.487 173.425 174.990 -0.130 0.000 1.219 13 C CA -1.500 57.435 59.018 -0.138 0.000 1.811 13 C CB 1.785 29.410 27.740 -0.192 0.000 2.313 13 C HN 0.707 nan 8.230 nan 0.000 0.499 14 P HA 0.036 nan 4.420 nan 0.000 0.236 14 P C -0.479 176.796 177.300 -0.043 0.000 1.172 14 P CA 1.564 64.601 63.100 -0.105 0.000 0.759 14 P CB -0.001 31.589 31.700 -0.183 0.000 0.843 15 D N -3.827 116.531 120.400 -0.070 0.000 2.785 15 D HA 0.298 4.937 4.640 -0.002 0.000 0.239 15 D C -0.105 176.159 176.300 -0.060 0.000 1.142 15 D CA -0.430 53.538 54.000 -0.053 0.000 0.734 15 D CB 0.274 41.029 40.800 -0.075 0.000 1.820 15 D HN -0.211 nan 8.370 nan 0.000 0.461 16 A N 2.013 124.812 122.820 -0.036 0.000 2.095 16 A HA 0.069 4.388 4.320 -0.002 0.000 0.212 16 A C 1.323 178.890 177.584 -0.030 0.000 1.162 16 A CA 0.806 52.825 52.037 -0.030 0.000 0.753 16 A CB 0.044 19.034 19.000 -0.017 0.000 0.840 16 A HN 0.546 nan 8.150 nan 0.000 0.468 17 D N 0.535 120.916 120.400 -0.031 0.000 2.123 17 D HA -0.084 4.555 4.640 -0.002 0.000 0.200 17 D C 1.828 178.099 176.300 -0.048 0.000 0.976 17 D CA 1.036 55.017 54.000 -0.032 0.000 0.831 17 D CB -0.253 40.532 40.800 -0.026 0.000 0.974 17 D HN 0.493 nan 8.370 nan 0.000 0.469 18 I N 1.484 122.010 120.570 -0.075 0.000 2.226 18 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 18 I C 2.549 178.608 176.117 -0.097 0.000 1.100 18 I CA 0.929 62.163 61.300 -0.109 0.000 1.374 18 I CB -0.215 37.674 38.000 -0.185 0.000 1.057 18 I HN -0.087 nan 8.210 nan 0.000 0.413 19 A N -0.267 122.505 122.820 -0.080 0.000 1.902 19 A HA -0.280 4.039 4.320 -0.002 0.000 0.217 19 A C 2.531 180.099 177.584 -0.026 0.000 1.181 19 A CA 1.872 53.881 52.037 -0.048 0.000 0.623 19 A CB -1.344 17.637 19.000 -0.033 0.000 0.818 19 A HN 0.591 nan 8.150 nan 0.000 0.443 20 C N -0.581 118.705 119.300 -0.024 0.000 2.429 20 C HA -0.091 4.368 4.460 -0.002 0.000 0.277 20 C C 2.916 177.897 174.990 -0.015 0.000 1.262 20 C CA 1.287 60.296 59.018 -0.014 0.000 1.733 20 C CB -1.322 26.411 27.740 -0.012 0.000 2.010 20 C HN 0.619 nan 8.230 nan 0.000 0.483 21 R N 0.155 120.640 120.500 -0.026 0.000 2.073 21 R HA -0.068 4.271 4.340 -0.002 0.000 0.234 21 R C 2.081 178.368 176.300 -0.022 0.000 1.134 21 R CA 1.876 57.961 56.100 -0.025 0.000 0.952 21 R CB -0.456 29.824 30.300 -0.034 0.000 0.850 21 R HN 0.569 nan 8.270 nan 0.000 0.433 22 I N 0.613 121.167 120.570 -0.026 0.000 2.179 22 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 22 I C 2.693 178.810 176.117 -0.001 0.000 1.088 22 I CA 1.199 62.491 61.300 -0.014 0.000 1.357 22 I CB -0.556 37.439 38.000 -0.009 0.000 1.051 22 I HN 0.188 nan 8.210 nan 0.000 0.409 23 A N 1.128 123.950 122.820 0.003 0.000 1.869 23 A HA -0.335 3.984 4.320 -0.002 0.000 0.218 23 A C 2.487 180.075 177.584 0.006 0.000 1.203 23 A CA 3.257 55.300 52.037 0.009 0.000 0.638 23 A CB -1.463 17.544 19.000 0.011 0.000 0.831 23 A HN 0.548 nan 8.150 nan 0.000 0.450 24 T N -2.354 112.201 114.554 0.002 0.000 2.777 24 T HA 0.090 4.439 4.350 -0.002 0.000 0.266 24 T C 1.965 176.663 174.700 -0.004 0.000 1.040 24 T CA 1.944 64.045 62.100 0.002 0.000 1.141 24 T CB -0.745 68.125 68.868 0.002 0.000 0.868 24 T HN 0.809 nan 8.240 nan 0.000 0.444 25 A N 1.429 124.244 122.820 -0.009 0.000 1.958 25 A HA -0.020 4.299 4.320 -0.002 0.000 0.221 25 A C 2.350 179.925 177.584 -0.016 0.000 1.178 25 A CA 1.852 53.880 52.037 -0.013 0.000 0.642 25 A CB -0.970 18.020 19.000 -0.017 0.000 0.816 25 A HN 0.490 nan 8.150 nan 0.000 0.453 26 L N -0.758 120.458 121.223 -0.012 0.000 2.209 26 L HA 0.007 4.346 4.340 -0.002 0.000 0.207 26 L C 2.542 179.398 176.870 -0.023 0.000 1.094 26 L CA 1.743 56.573 54.840 -0.016 0.000 0.790 26 L CB -0.191 41.867 42.059 -0.002 0.000 0.932 26 L HN 0.342 nan 8.230 nan 0.000 0.447 27 V N -1.845 118.060 119.914 -0.015 0.000 2.488 27 V HA -0.158 3.961 4.120 -0.002 0.000 0.246 27 V C 2.125 178.208 176.094 -0.018 0.000 1.046 27 V CA 1.382 63.672 62.300 -0.017 0.000 1.053 27 V CB -0.238 31.586 31.823 0.002 0.000 0.679 27 V HN 0.507 nan 8.190 nan 0.000 0.458 28 E N 1.133 121.326 120.200 -0.011 0.000 2.085 28 E HA -0.182 4.166 4.350 -0.002 0.000 0.194 28 E C 2.225 178.812 176.600 -0.022 0.000 0.994 28 E CA 1.594 57.987 56.400 -0.011 0.000 0.801 28 E CB -0.426 29.269 29.700 -0.009 0.000 0.743 28 E HN 0.738 nan 8.360 nan 0.000 0.453 29 A N 0.585 123.389 122.820 -0.027 0.000 2.209 29 A HA -0.095 4.224 4.320 -0.002 0.000 0.212 29 A C 0.720 178.277 177.584 -0.046 0.000 1.158 29 A CA 0.485 52.502 52.037 -0.033 0.000 0.742 29 A CB -0.128 18.852 19.000 -0.033 0.000 0.790 29 A HN 0.161 nan 8.150 nan 0.000 0.472 30 K N -2.221 118.145 120.400 -0.056 0.000 3.209 30 K HA -0.192 4.127 4.320 -0.002 0.000 0.289 30 K C 0.459 177.001 176.600 -0.096 0.000 1.191 30 K CA 0.774 57.008 56.287 -0.087 0.000 0.851 30 K CB -1.648 30.800 32.500 -0.086 0.000 1.242 30 K HN 0.388 nan 8.250 nan 0.000 0.480 31 L N -0.353 120.827 121.223 -0.073 0.000 2.141 31 L HA 0.014 4.353 4.340 -0.002 0.000 0.209 31 L C 1.160 177.982 176.870 -0.079 0.000 1.094 31 L CA 1.966 56.766 54.840 -0.067 0.000 0.763 31 L CB -0.596 41.434 42.059 -0.049 0.000 0.908 31 L HN 0.349 nan 8.230 nan 0.000 0.437 32 A N -2.587 120.181 122.820 -0.088 0.000 2.401 32 A HA 0.710 5.029 4.320 -0.002 0.000 0.310 32 A C 0.783 178.266 177.584 -0.168 0.000 1.075 32 A CA 0.067 52.041 52.037 -0.105 0.000 0.746 32 A CB 1.243 20.211 19.000 -0.054 0.000 1.277 32 A HN 0.093 nan 8.150 nan 0.000 0.425 33 A N 0.101 122.763 122.820 -0.262 0.000 1.975 33 A HA 0.373 4.692 4.320 -0.002 0.000 0.215 33 A C 0.988 178.457 177.584 -0.191 0.000 1.170 33 A CA 1.362 53.099 52.037 -0.501 0.000 0.656 33 A CB -0.580 17.867 19.000 -0.922 0.000 0.821 33 A HN 2.063 nan 8.150 nan 0.000 0.449 34 C N -1.049 118.243 119.300 -0.013 0.000 3.006 34 C HA 0.614 5.073 4.460 -0.002 0.000 0.359 34 C C -1.508 173.525 174.990 0.072 0.000 1.103 34 C CA -0.702 58.397 59.018 0.136 0.000 1.286 34 C CB 0.766 28.709 27.740 0.338 0.000 1.694 34 C HN 0.299 nan 8.230 nan 0.000 0.511 35 V N 5.404 125.354 119.914 0.060 0.000 2.604 35 V HA 0.593 4.712 4.120 -0.002 0.000 0.305 35 V C -0.338 175.778 176.094 0.036 0.000 1.043 35 V CA -0.256 62.063 62.300 0.031 0.000 0.888 35 V CB 1.641 33.476 31.823 0.020 0.000 0.995 35 V HN 0.940 nan 8.190 nan 0.000 0.429 36 Q N 4.073 123.884 119.800 0.018 0.000 2.316 36 Q HA 0.706 5.045 4.340 -0.002 0.000 0.264 36 Q C -1.615 174.394 176.000 0.015 0.000 0.987 36 Q CA -0.592 55.223 55.803 0.020 0.000 0.852 36 Q CB 1.832 30.578 28.738 0.014 0.000 1.287 36 Q HN 0.770 nan 8.270 nan 0.000 0.448 37 I N 3.508 124.089 120.570 0.018 0.000 2.382 37 I HA 0.441 4.610 4.170 -0.002 0.000 0.286 37 I C 0.473 176.600 176.117 0.016 0.000 1.002 37 I CA -0.780 60.530 61.300 0.016 0.000 1.135 37 I CB 1.835 39.841 38.000 0.011 0.000 1.288 37 I HN 0.763 nan 8.210 nan 0.000 0.448 38 G N 4.463 113.276 108.800 0.021 0.000 2.528 38 G HA2 0.376 4.335 3.960 -0.002 0.000 0.289 38 G HA3 0.376 4.335 3.960 -0.002 0.000 0.289 38 G C -0.486 174.417 174.900 0.005 0.000 1.192 38 G CA -0.399 44.712 45.100 0.020 0.000 0.921 38 G HN 0.573 nan 8.290 nan 0.000 0.512 39 Q N -0.548 119.254 119.800 0.004 0.000 2.394 39 Q HA 0.424 4.762 4.340 -0.002 0.000 0.248 39 Q C 0.732 176.713 176.000 -0.031 0.000 0.992 39 Q CA -0.265 55.533 55.803 -0.008 0.000 0.888 39 Q CB 0.973 29.713 28.738 0.004 0.000 1.257 39 Q HN 0.707 nan 8.270 nan 0.000 0.462 40 A N 1.386 124.161 122.820 -0.074 0.000 2.587 40 A HA 0.218 4.537 4.320 -0.002 0.000 0.235 40 A C 0.056 177.559 177.584 -0.136 0.000 1.044 40 A CA -0.139 51.787 52.037 -0.185 0.000 0.754 40 A CB -0.322 18.437 19.000 -0.402 0.000 0.968 40 A HN 0.503 nan 8.150 nan 0.000 0.509 41 V N 0.194 120.033 119.914 -0.125 0.000 2.994 41 V HA 0.716 4.835 4.120 -0.002 0.000 0.318 41 V C -0.189 175.902 176.094 -0.006 0.000 1.085 41 V CA -1.054 61.227 62.300 -0.032 0.000 0.998 41 V CB 1.798 33.625 31.823 0.007 0.000 1.063 41 V HN 0.812 nan 8.190 nan 0.000 0.447 42 E N 1.360 121.598 120.200 0.062 0.000 2.166 42 E HA 0.487 4.836 4.350 -0.002 0.000 0.275 42 E C -0.956 175.714 176.600 0.117 0.000 0.941 42 E CA -0.359 56.108 56.400 0.111 0.000 0.784 42 E CB 1.950 31.726 29.700 0.127 0.000 1.115 42 E HN 0.761 nan 8.360 nan 0.000 0.399 43 S N 2.845 118.645 115.700 0.167 0.000 2.433 43 S HA 0.426 4.895 4.470 -0.002 0.000 0.310 43 S C -0.042 174.733 174.600 0.292 0.000 1.097 43 S CA -0.642 57.688 58.200 0.217 0.000 1.103 43 S CB 0.382 63.720 63.200 0.230 0.000 0.992 43 S HN 0.305 nan 8.310 nan 0.000 0.469 44 I N 4.454 125.162 120.570 0.229 0.000 2.339 44 I HA 0.493 4.662 4.170 -0.002 0.000 0.290 44 I C -0.345 175.924 176.117 0.253 0.000 0.994 44 I CA -0.449 60.945 61.300 0.157 0.000 1.191 44 I CB 0.442 38.485 38.000 0.072 0.000 1.343 44 I HN 0.725 nan 8.210 nan 0.000 0.458 45 Y N 3.024 123.364 120.300 0.067 0.000 2.689 45 Y HA 0.760 5.309 4.550 -0.001 0.000 0.333 45 Y C -1.009 174.941 175.900 0.084 0.000 1.190 45 Y CA -1.437 56.707 58.100 0.073 0.000 1.063 45 Y CB 0.976 39.492 38.460 0.093 0.000 1.294 45 Y HN 0.566 nan 8.280 nan 0.000 0.466 46 Q N 0.365 120.257 119.800 0.153 0.000 2.306 46 Q HA 0.570 4.909 4.340 -0.002 0.000 0.265 46 Q C -2.096 174.047 176.000 0.238 0.000 1.022 46 Q CA -0.716 55.140 55.803 0.089 0.000 0.853 46 Q CB 3.045 31.809 28.738 0.044 0.000 1.327 46 Q HN 0.877 nan 8.270 nan 0.000 0.449 47 W N 2.656 123.956 121.300 0.001 0.000 2.934 47 W HA 0.318 4.978 4.660 -0.000 0.000 0.333 47 W C -0.777 175.742 176.519 0.000 0.000 1.035 47 W CA -0.327 57.041 57.345 0.038 0.000 1.256 47 W CB 1.963 31.467 29.460 0.072 0.000 1.306 47 W HN 0.826 nan 8.180 nan 0.000 0.430 48 D N 1.885 122.350 120.400 0.109 0.000 2.367 48 D HA -0.069 4.570 4.640 -0.002 0.000 0.207 48 D C 1.293 177.581 176.300 -0.020 0.000 1.034 48 D CA 0.598 54.538 54.000 -0.100 0.000 0.861 48 D CB 0.349 40.960 40.800 -0.315 0.000 0.943 48 D HN 0.461 nan 8.370 nan 0.000 0.515 49 N N 0.743 119.462 118.700 0.031 0.000 2.205 49 N HA -0.038 4.700 4.740 -0.002 0.000 0.201 49 N C -0.386 175.147 175.510 0.037 0.000 1.128 49 N CA -0.072 52.993 53.050 0.025 0.000 0.867 49 N CB 0.493 38.992 38.487 0.020 0.000 0.996 49 N HN -0.096 nan 8.380 nan 0.000 0.503 50 N N 0.574 119.313 118.700 0.066 0.000 2.314 50 N HA 0.353 5.092 4.740 -0.002 0.000 0.304 50 N C -1.080 174.434 175.510 0.006 0.000 1.073 50 N CA -0.430 52.645 53.050 0.042 0.000 0.822 50 N CB 1.869 40.390 38.487 0.057 0.000 1.280 50 N HN 0.010 nan 8.380 nan 0.000 0.489 51 I N 1.633 122.184 120.570 -0.031 0.000 2.312 51 I HA 0.210 4.379 4.170 -0.002 0.000 0.291 51 I C -0.098 175.930 176.117 -0.149 0.000 1.031 51 I CA -0.039 61.216 61.300 -0.076 0.000 1.293 51 I CB 0.093 38.066 38.000 -0.046 0.000 1.403 51 I HN 0.351 nan 8.210 nan 0.000 0.484 52 C N 4.564 123.673 119.300 -0.318 0.000 2.486 52 C HA 0.675 5.134 4.460 -0.002 0.000 0.348 52 C C 0.181 174.919 174.990 -0.419 0.000 1.203 52 C CA -0.567 58.171 59.018 -0.467 0.000 1.911 52 C CB 1.413 28.643 27.740 -0.850 0.000 2.340 52 C HN 0.731 nan 8.230 nan 0.000 0.511 53 Q N 1.264 120.933 119.800 -0.219 0.000 3.412 53 Q HA 0.337 4.676 4.340 -0.002 0.000 0.219 53 Q C -0.995 175.063 176.000 0.096 0.000 0.913 53 Q CA 0.276 56.065 55.803 -0.024 0.000 0.722 53 Q CB 0.731 29.459 28.738 -0.017 0.000 1.385 53 Q HN 0.807 nan 8.270 nan 0.000 0.461 54 S N 1.738 117.586 115.700 0.246 0.000 2.610 54 S HA 0.302 4.771 4.470 -0.002 0.000 0.273 54 S C -1.005 173.756 174.600 0.268 0.000 1.274 54 S CA -0.511 57.859 58.200 0.283 0.000 1.023 54 S CB 0.687 64.113 63.200 0.377 0.000 0.962 54 S HN 0.565 nan 8.310 nan 0.000 0.523 55 H N 2.200 121.343 119.070 0.122 0.000 2.685 55 H HA 0.430 4.986 4.556 -0.001 0.000 0.307 55 H C -0.542 174.839 175.328 0.087 0.000 1.017 55 H CA -0.199 55.903 56.048 0.089 0.000 1.237 55 H CB 0.404 30.204 29.762 0.063 0.000 1.409 55 H HN 0.651 nan 8.280 nan 0.000 0.488 56 E N 2.581 122.729 120.200 -0.088 0.000 2.404 56 E HA 0.363 4.712 4.350 -0.002 0.000 0.264 56 E C -1.104 175.437 176.600 -0.098 0.000 0.946 56 E CA -1.297 55.082 56.400 -0.035 0.000 0.806 56 E CB 3.085 32.821 29.700 0.060 0.000 1.334 56 E HN 0.365 nan 8.360 nan 0.000 0.429 57 V N -0.389 119.501 119.914 -0.040 0.000 2.483 57 V HA 0.611 4.730 4.120 -0.002 0.000 0.297 57 V C -2.881 173.221 176.094 0.013 0.000 1.027 57 V CA -2.314 59.966 62.300 -0.034 0.000 0.855 57 V CB 1.701 33.500 31.823 -0.041 0.000 0.995 57 V HN 0.432 nan 8.190 nan 0.000 0.424 58 P HA 0.550 nan 4.420 nan 0.000 0.288 58 P C -0.970 176.368 177.300 0.064 0.000 1.267 58 P CA -0.547 62.594 63.100 0.068 0.000 0.815 58 P CB 1.542 33.288 31.700 0.076 0.000 0.989 59 M N 1.906 121.555 119.600 0.081 0.000 2.327 59 M HA 0.288 4.767 4.480 -0.002 0.000 0.298 59 M C -0.366 175.932 176.300 -0.004 0.000 1.065 59 M CA -0.394 54.932 55.300 0.043 0.000 0.916 59 M CB 2.882 35.512 32.600 0.050 0.000 1.630 59 M HN 0.276 nan 8.290 nan 0.000 0.442 60 Q N 3.375 123.132 119.800 -0.072 0.000 2.322 60 Q HA 0.621 4.960 4.340 -0.002 0.000 0.265 60 Q C -1.362 174.536 176.000 -0.171 0.000 0.985 60 Q CA -0.414 55.244 55.803 -0.242 0.000 0.849 60 Q CB 2.396 30.989 28.738 -0.242 0.000 1.274 60 Q HN 0.631 nan 8.270 nan 0.000 0.449 61 I N 3.111 123.552 120.570 -0.216 0.000 2.382 61 I HA 0.292 4.461 4.170 -0.002 0.000 0.286 61 I C -0.655 175.392 176.117 -0.117 0.000 1.002 61 I CA -0.857 60.374 61.300 -0.115 0.000 1.135 61 I CB 1.363 39.321 38.000 -0.070 0.000 1.288 61 I HN 0.224 nan 8.210 nan 0.000 0.448 62 K N 6.034 126.402 120.400 -0.054 0.000 2.258 62 K HA 0.567 4.886 4.320 -0.002 0.000 0.284 62 K C -0.621 175.948 176.600 -0.052 0.000 1.051 62 K CA -0.156 56.116 56.287 -0.026 0.000 0.923 62 K CB 0.967 33.506 32.500 0.065 0.000 1.046 62 K HN 0.792 nan 8.250 nan 0.000 0.474 63 C N 0.579 119.851 119.300 -0.047 0.000 3.295 63 C HA 0.544 5.003 4.460 -0.002 0.000 0.341 63 C C -0.986 173.984 174.990 -0.033 0.000 1.418 63 C CA -1.365 57.621 59.018 -0.053 0.000 1.240 63 C CB 0.846 28.575 27.740 -0.018 0.000 1.562 63 C HN 0.550 nan 8.230 nan 0.000 0.457 64 M N 2.525 122.104 119.600 -0.035 0.000 2.185 64 M HA 0.238 4.717 4.480 -0.002 0.000 0.357 64 M C 1.412 177.736 176.300 0.039 0.000 1.260 64 M CA 0.182 55.474 55.300 -0.012 0.000 1.124 64 M CB 0.694 33.275 32.600 -0.032 0.000 1.600 64 M HN 0.976 nan 8.290 nan 0.000 0.467 65 T N 1.001 115.581 114.554 0.043 0.000 2.737 65 T HA -0.152 4.197 4.350 -0.002 0.000 0.269 65 T C 1.681 176.443 174.700 0.104 0.000 1.040 65 T CA 2.182 64.325 62.100 0.072 0.000 1.142 65 T CB -0.115 68.768 68.868 0.026 0.000 0.861 65 T HN 0.763 nan 8.240 nan 0.000 0.456 66 T N 1.045 115.635 114.554 0.059 0.000 3.007 66 T HA -0.076 4.273 4.350 -0.002 0.000 0.270 66 T C 1.138 175.873 174.700 0.058 0.000 1.107 66 T CA 0.787 62.918 62.100 0.052 0.000 1.118 66 T CB -0.351 68.530 68.868 0.022 0.000 0.889 66 T HN 0.277 nan 8.240 nan 0.000 0.506 67 D N -0.456 119.978 120.400 0.057 0.000 2.339 67 D HA 0.082 4.721 4.640 -0.002 0.000 0.217 67 D C 1.145 177.483 176.300 0.064 0.000 1.050 67 D CA 0.025 54.048 54.000 0.038 0.000 0.856 67 D CB -0.120 40.680 40.800 -0.001 0.000 0.922 67 D HN 0.504 nan 8.370 nan 0.000 0.518 68 Y N 2.218 122.534 120.300 0.027 0.000 2.128 68 Y HA -0.122 4.427 4.550 -0.002 0.000 0.284 68 Y C -0.912 175.032 175.900 0.073 0.000 1.154 68 Y CA 1.593 59.731 58.100 0.065 0.000 1.149 68 Y CB -1.051 37.449 38.460 0.066 0.000 0.976 68 Y HN -0.015 nan 8.280 nan 0.000 0.505 69 P HA -0.169 nan 4.420 nan 0.000 0.218 69 P C 1.325 178.535 177.300 -0.151 0.000 1.148 69 P CA 2.398 65.473 63.100 -0.043 0.000 0.822 69 P CB -0.289 31.457 31.700 0.076 0.000 0.784 70 A N -0.738 122.020 122.820 -0.104 0.000 1.897 70 A HA -0.131 4.188 4.320 -0.002 0.000 0.215 70 A C 2.179 179.681 177.584 -0.136 0.000 1.181 70 A CA 1.233 53.211 52.037 -0.098 0.000 0.620 70 A CB -1.507 17.459 19.000 -0.057 0.000 0.821 70 A HN 0.090 nan 8.150 nan 0.000 0.443 71 I N -0.486 119.997 120.570 -0.145 0.000 2.226 71 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 71 I C 2.551 178.539 176.117 -0.215 0.000 1.100 71 I CA 1.766 62.998 61.300 -0.114 0.000 1.374 71 I CB -0.359 37.623 38.000 -0.030 0.000 1.057 71 I HN 0.518 nan 8.210 nan 0.000 0.413 72 E N 0.703 120.649 120.200 -0.423 0.000 2.058 72 E HA -0.343 4.006 4.350 -0.002 0.000 0.194 72 E C 2.180 178.479 176.600 -0.502 0.000 0.997 72 E CA 1.730 57.721 56.400 -0.682 0.000 0.801 72 E CB 0.024 29.317 29.700 -0.679 0.000 0.746 72 E HN 0.361 nan 8.360 nan 0.000 0.450 73 Q N 0.696 120.312 119.800 -0.307 0.000 2.046 73 Q HA -0.115 4.224 4.340 -0.002 0.000 0.200 73 Q C 2.232 178.128 176.000 -0.173 0.000 0.975 73 Q CA 1.334 57.014 55.803 -0.206 0.000 0.836 73 Q CB -0.313 28.342 28.738 -0.138 0.000 0.896 73 Q HN 0.427 nan 8.270 nan 0.000 0.428 74 L N -0.751 120.381 121.223 -0.151 0.000 1.989 74 L HA -0.189 4.149 4.340 -0.002 0.000 0.211 74 L C 2.050 178.853 176.870 -0.113 0.000 1.071 74 L CA 1.411 56.187 54.840 -0.107 0.000 0.749 74 L CB -0.390 41.622 42.059 -0.078 0.000 0.890 74 L HN 0.163 nan 8.230 nan 0.000 0.431 75 V N 0.170 119.992 119.914 -0.153 0.000 2.295 75 V HA -0.324 3.795 4.120 -0.002 0.000 0.246 75 V C 2.355 178.367 176.094 -0.135 0.000 1.049 75 V CA 2.266 64.494 62.300 -0.119 0.000 1.024 75 V CB -0.384 31.378 31.823 -0.102 0.000 0.648 75 V HN 0.402 nan 8.190 nan 0.000 0.447 76 I N -0.299 120.107 120.570 -0.273 0.000 2.315 76 I HA -0.203 3.966 4.170 -0.002 0.000 0.248 76 I C 2.484 178.548 176.117 -0.089 0.000 1.117 76 I CA 1.603 62.775 61.300 -0.214 0.000 1.404 76 I CB -0.450 37.364 38.000 -0.311 0.000 1.071 76 I HN 0.271 nan 8.210 nan 0.000 0.419 77 T N 0.305 114.804 114.554 -0.092 0.000 2.833 77 T HA -0.150 4.199 4.350 -0.002 0.000 0.269 77 T C 1.793 176.481 174.700 -0.019 0.000 1.054 77 T CA 1.323 63.394 62.100 -0.049 0.000 1.135 77 T CB -0.108 68.727 68.868 -0.055 0.000 0.869 77 T HN 0.282 nan 8.240 nan 0.000 0.466 78 M N -0.609 118.980 119.600 -0.018 0.000 2.501 78 M HA 0.116 4.595 4.480 -0.002 0.000 0.261 78 M C 0.754 177.053 176.300 -0.002 0.000 1.129 78 M CA 0.271 55.561 55.300 -0.016 0.000 1.126 78 M CB 0.018 32.601 32.600 -0.029 0.000 1.359 78 M HN 0.242 nan 8.290 nan 0.000 0.471 79 H N 2.190 121.212 119.070 -0.080 0.000 2.722 79 H HA 0.052 4.607 4.556 -0.002 0.000 0.328 79 H C -1.520 173.761 175.328 -0.078 0.000 1.067 79 H CA -1.238 54.750 56.048 -0.099 0.000 1.447 79 H CB 1.086 30.790 29.762 -0.097 0.000 1.469 79 H HN -0.080 nan 8.280 nan 0.000 0.544 80 P HA -0.193 nan 4.420 nan 0.000 0.217 80 P C -0.333 177.153 177.300 0.310 0.000 1.150 80 P CA 1.201 64.345 63.100 0.074 0.000 0.832 80 P CB 0.213 31.855 31.700 -0.096 0.000 0.787 81 Y N 1.364 121.888 120.300 0.373 0.000 2.314 81 Y HA 0.225 4.774 4.550 -0.002 0.000 0.334 81 Y C 1.290 177.217 175.900 0.044 0.000 1.266 81 Y CA -1.905 56.287 58.100 0.154 0.000 1.391 81 Y CB -0.350 38.165 38.460 0.091 0.000 1.306 81 Y HN 0.059 nan 8.280 nan 0.000 0.558 82 E N -1.055 119.258 120.200 0.188 0.000 2.191 82 E HA 0.605 4.954 4.350 -0.002 0.000 0.274 82 E C -0.790 175.841 176.600 0.052 0.000 0.948 82 E CA -1.157 55.288 56.400 0.074 0.000 0.802 82 E CB 1.907 31.642 29.700 0.059 0.000 1.137 82 E HN 0.321 nan 8.360 nan 0.000 0.397 83 V N -0.436 119.479 119.914 0.000 0.000 6.263 83 V HA -0.171 3.948 4.120 -0.002 0.000 0.332 83 V C -2.233 173.848 176.094 -0.021 0.000 0.485 83 V CA 0.145 62.443 62.300 -0.003 0.000 0.671 83 V CB -2.479 29.356 31.823 0.020 0.000 0.280 83 V HN 0.791 nan 8.190 nan 0.000 1.039 84 P HA 0.320 nan 4.420 nan 0.000 0.272 84 P C 0.461 177.749 177.300 -0.021 0.000 1.223 84 P CA -0.074 62.875 63.100 -0.252 0.000 0.784 84 P CB 0.543 31.770 31.700 -0.788 0.000 0.923 85 E N 1.144 121.372 120.200 0.046 0.000 2.558 85 E HA 0.047 4.396 4.350 -0.002 0.000 0.255 85 E C -0.942 175.797 176.600 0.232 0.000 0.968 85 E CA 0.935 57.400 56.400 0.109 0.000 0.939 85 E CB -0.086 29.674 29.700 0.100 0.000 0.921 85 E HN 0.331 nan 8.360 nan 0.000 0.477 86 F N 5.555 125.534 119.950 0.048 0.000 3.055 86 F HA 0.277 4.803 4.527 -0.002 0.000 0.358 86 F C -1.127 174.749 175.800 0.127 0.000 1.262 86 F CA -0.638 57.414 58.000 0.087 0.000 1.172 86 F CB 0.617 39.647 39.000 0.050 0.000 1.503 86 F HN 0.308 nan 8.300 nan 0.000 0.621 87 I N 2.453 122.956 120.570 -0.112 0.000 2.894 87 I HA 0.982 5.151 4.170 -0.002 0.000 0.302 87 I C -1.781 174.315 176.117 -0.035 0.000 1.188 87 I CA -0.907 60.389 61.300 -0.007 0.000 1.014 87 I CB 2.133 40.158 38.000 0.042 0.000 1.242 87 I HN 0.638 nan 8.210 nan 0.000 0.430 88 A N 3.207 126.027 122.820 0.001 0.000 2.356 88 A HA 0.807 5.126 4.320 -0.002 0.000 0.310 88 A C -0.305 177.303 177.584 0.040 0.000 1.075 88 A CA -0.388 51.647 52.037 -0.003 0.000 0.746 88 A CB 1.426 20.370 19.000 -0.092 0.000 1.221 88 A HN 0.918 nan 8.150 nan 0.000 0.443 89 T N 0.273 114.887 114.554 0.100 0.000 2.912 89 T HA 0.840 5.189 4.350 -0.002 0.000 0.288 89 T C -3.102 171.636 174.700 0.064 0.000 1.030 89 T CA -2.246 59.913 62.100 0.098 0.000 1.020 89 T CB 1.856 70.838 68.868 0.189 0.000 1.056 89 T HN 0.379 nan 8.240 nan 0.000 0.480 90 P HA 0.432 nan 4.420 nan 0.000 0.285 90 P C -0.585 176.744 177.300 0.049 0.000 1.259 90 P CA -0.608 62.515 63.100 0.038 0.000 0.794 90 P CB 0.603 32.326 31.700 0.039 0.000 0.940 91 I N 4.326 124.921 120.570 0.042 0.000 2.371 91 I HA 0.222 4.391 4.170 -0.002 0.000 0.290 91 I C 1.507 177.652 176.117 0.047 0.000 1.028 91 I CA -0.057 61.273 61.300 0.051 0.000 1.345 91 I CB 1.021 39.052 38.000 0.052 0.000 1.407 91 I HN 0.350 nan 8.210 nan 0.000 0.501 92 I N 4.065 124.666 120.570 0.052 0.000 4.403 92 I HA 0.328 4.497 4.170 -0.002 0.000 0.331 92 I C 0.709 176.853 176.117 0.046 0.000 1.327 92 I CA 0.139 61.466 61.300 0.044 0.000 1.175 92 I CB 0.921 38.947 38.000 0.043 0.000 1.165 92 I HN 0.731 nan 8.210 nan 0.000 0.413 93 G N -0.533 108.303 108.800 0.059 0.000 2.488 93 G HA2 0.586 4.545 3.960 -0.002 0.000 0.301 93 G HA3 0.586 4.545 3.960 -0.002 0.000 0.301 93 G C -1.055 173.903 174.900 0.096 0.000 1.339 93 G CA -0.019 45.121 45.100 0.067 0.000 0.803 93 G HN 0.269 nan 8.290 nan 0.000 0.482 94 G N -1.879 106.991 108.800 0.117 0.000 2.324 94 G HA2 0.502 4.461 3.960 -0.002 0.000 0.293 94 G HA3 0.502 4.461 3.960 -0.002 0.000 0.293 94 G C -1.482 173.554 174.900 0.227 0.000 1.297 94 G CA -0.500 44.703 45.100 0.171 0.000 0.853 94 G HN 1.418 nan 8.290 nan 0.000 0.535 95 F N 2.578 122.586 119.950 0.097 0.000 2.557 95 F HA 0.441 4.966 4.527 -0.002 0.000 0.384 95 F C 1.634 177.510 175.800 0.126 0.000 1.057 95 F CA 0.708 58.763 58.000 0.091 0.000 1.169 95 F CB 0.926 39.968 39.000 0.070 0.000 1.070 95 F HN 0.729 nan 8.300 nan 0.000 0.554 96 G N 6.339 114.976 108.800 -0.271 0.000 2.529 96 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.219 96 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.219 96 G C -0.842 173.859 174.900 -0.331 0.000 1.177 96 G CA 0.801 45.739 45.100 -0.270 0.000 0.773 96 G HN 0.574 nan 8.290 nan 0.000 0.573 97 P HA -0.033 nan 4.420 nan 0.000 0.223 97 P C 1.189 178.469 177.300 -0.034 0.000 1.151 97 P CA 0.599 63.497 63.100 -0.337 0.000 0.787 97 P CB -0.067 31.379 31.700 -0.423 0.000 0.788 98 Y N -0.046 120.221 120.300 -0.054 0.000 2.184 98 Y HA -0.159 4.390 4.550 -0.002 0.000 0.290 98 Y C 1.958 177.981 175.900 0.205 0.000 1.129 98 Y CA 0.976 59.176 58.100 0.167 0.000 1.144 98 Y CB -0.764 37.840 38.460 0.241 0.000 0.995 98 Y HN -0.267 nan 8.280 nan 0.000 0.513 99 L N 0.683 121.953 121.223 0.078 0.000 2.081 99 L HA -0.280 4.059 4.340 -0.002 0.000 0.212 99 L C 2.427 179.266 176.870 -0.052 0.000 1.080 99 L CA 2.042 56.873 54.840 -0.015 0.000 0.754 99 L CB -1.171 40.909 42.059 0.035 0.000 0.893 99 L HN 0.363 nan 8.230 nan 0.000 0.433 100 Q N -2.053 117.733 119.800 -0.022 0.000 2.245 100 Q HA -0.215 4.124 4.340 -0.002 0.000 0.201 100 Q C 2.022 178.041 176.000 0.031 0.000 0.955 100 Q CA 1.185 56.980 55.803 -0.013 0.000 0.870 100 Q CB -0.411 28.316 28.738 -0.019 0.000 0.945 100 Q HN 0.513 nan 8.270 nan 0.000 0.461 101 W N 0.485 121.694 121.300 -0.152 0.000 2.354 101 W HA -0.145 4.514 4.660 -0.002 0.000 0.315 101 W C 1.445 177.859 176.519 -0.175 0.000 1.206 101 W CA 1.884 59.142 57.345 -0.145 0.000 1.290 101 W CB -0.469 28.912 29.460 -0.131 0.000 1.152 101 W HN 0.172 nan 8.180 nan 0.000 0.489 102 I N 1.068 121.432 120.570 -0.343 0.000 2.113 102 I HA -0.456 3.713 4.170 -0.002 0.000 0.242 102 I C 2.604 178.529 176.117 -0.320 0.000 1.057 102 I CA 2.325 63.350 61.300 -0.458 0.000 1.314 102 I CB -0.862 36.951 38.000 -0.311 0.000 1.022 102 I HN 0.046 nan 8.210 nan 0.000 0.408 103 K N 0.604 120.888 120.400 -0.192 0.000 2.057 103 K HA -0.206 4.113 4.320 -0.002 0.000 0.206 103 K C 1.655 178.174 176.600 -0.135 0.000 1.050 103 K CA 1.821 58.029 56.287 -0.133 0.000 0.935 103 K CB -0.011 32.442 32.500 -0.079 0.000 0.715 103 K HN 0.241 nan 8.250 nan 0.000 0.439 104 D N 0.224 120.543 120.400 -0.135 0.000 2.183 104 D HA -0.126 4.513 4.640 -0.002 0.000 0.203 104 D C 1.531 177.735 176.300 -0.160 0.000 0.969 104 D CA 0.953 54.890 54.000 -0.105 0.000 0.842 104 D CB -0.275 40.502 40.800 -0.038 0.000 0.957 104 D HN 0.279 nan 8.370 nan 0.000 0.484 105 N N 0.001 118.520 118.700 -0.301 0.000 2.396 105 N HA -0.091 4.648 4.740 -0.002 0.000 0.180 105 N C 0.261 175.631 175.510 -0.233 0.000 1.028 105 N CA 0.181 53.026 53.050 -0.342 0.000 0.893 105 N CB 0.237 38.324 38.487 -0.667 0.000 0.967 105 N HN -0.114 nan 8.380 nan 0.000 0.440 106 S N 0.286 115.864 115.700 -0.204 0.000 2.565 106 S HA 0.243 4.712 4.470 -0.002 0.000 0.276 106 S C -2.377 172.165 174.600 -0.097 0.000 1.326 106 S CA -1.317 56.796 58.200 -0.145 0.000 1.045 106 S CB 0.773 63.896 63.200 -0.128 0.000 0.918 106 S HN 0.164 nan 8.310 nan 0.000 0.505 107 P HA 0.216 nan 4.420 nan 0.000 0.209 107 P C -0.531 176.743 177.300 -0.043 0.000 1.843 107 P CA -0.401 62.666 63.100 -0.056 0.000 0.985 107 P CB -0.348 31.321 31.700 -0.050 0.000 1.904 108 S N 0.000 115.675 115.700 -0.042 0.000 2.498 108 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 108 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 108 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 108 S HN 0.000 nan 8.310 nan 0.000 0.517