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 1qcb_1_D DATA FIRST_RESID 1 DATA SEQUENCE GASQFFKDNc NRTTASLVEG VELTKYISDI NNNTDGMYVV SSTGGVWRIS DATA SEQUENCE RAKDYPDNVM TAEMRKIAMA AVLSGMRVNM cASPASSPNV IWAIELEAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 A N 0.316 123.145 122.820 0.016 0.000 2.555 2 A HA 0.534 4.854 4.320 0.000 0.000 0.233 2 A C 1.268 178.906 177.584 0.091 0.000 1.060 2 A CA 0.843 52.911 52.037 0.051 0.000 0.759 2 A CB -0.183 18.936 19.000 0.197 0.000 0.995 2 A HN 2.261 nan 8.150 nan 0.000 0.506 3 S N 1.192 116.967 115.700 0.125 0.000 2.576 3 S HA 0.185 4.655 4.470 0.000 0.000 0.276 3 S C 0.879 175.602 174.600 0.206 0.000 1.339 3 S CA 0.197 58.492 58.200 0.159 0.000 1.039 3 S CB 1.166 64.481 63.200 0.193 0.000 0.902 3 S HN 0.792 nan 8.310 nan 0.000 0.516 4 Q N 1.292 121.189 119.800 0.162 0.000 2.112 4 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 4 Q C 1.472 177.574 176.000 0.170 0.000 0.987 4 Q CA 2.157 58.043 55.803 0.138 0.000 0.858 4 Q CB -0.708 28.099 28.738 0.115 0.000 0.905 4 Q HN 0.874 nan 8.270 nan 0.000 0.420 5 F N -0.347 119.648 119.950 0.076 0.000 2.069 5 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 5 F C 1.871 177.725 175.800 0.091 0.000 1.113 5 F CA 1.741 59.784 58.000 0.072 0.000 1.214 5 F CB -0.842 38.205 39.000 0.079 0.000 0.978 5 F HN 0.243 nan 8.300 nan 0.000 0.474 6 F N 1.364 121.300 119.950 -0.023 0.000 2.126 6 F HA -0.181 4.346 4.527 0.000 0.000 0.299 6 F C 2.303 178.032 175.800 -0.119 0.000 1.096 6 F CA 2.009 59.940 58.000 -0.115 0.000 1.255 6 F CB -0.536 38.470 39.000 0.010 0.000 0.997 6 F HN -0.091 nan 8.300 nan 0.000 0.479 7 K N -0.137 120.278 120.400 0.025 0.000 2.026 7 K HA -0.174 4.146 4.320 0.000 0.000 0.208 7 K C 1.772 178.290 176.600 -0.137 0.000 1.048 7 K CA 1.637 57.895 56.287 -0.048 0.000 0.929 7 K CB -0.486 32.035 32.500 0.035 0.000 0.713 7 K HN 0.211 nan 8.250 nan 0.000 0.439 8 D N 0.958 121.288 120.400 -0.116 0.000 2.106 8 D HA -0.167 4.473 4.640 0.000 0.000 0.191 8 D C 1.704 177.877 176.300 -0.212 0.000 0.997 8 D CA 1.184 55.107 54.000 -0.127 0.000 0.834 8 D CB -0.495 40.251 40.800 -0.090 0.000 0.956 8 D HN 0.124 nan 8.370 nan 0.000 0.448 9 N N 0.108 118.591 118.700 -0.362 0.000 2.069 9 N HA -0.140 4.600 4.740 0.000 0.000 0.191 9 N C 1.974 177.290 175.510 -0.324 0.000 1.031 9 N CA 0.710 53.517 53.050 -0.404 0.000 0.852 9 N CB -0.918 37.206 38.487 -0.606 0.000 1.018 9 N HN 0.249 nan 8.380 nan 0.000 0.423 10 c N 1.448 119.811 118.600 -0.395 0.000 2.440 10 c HA 0.044 4.614 4.570 0.000 0.000 0.278 10 c C 1.956 175.960 174.090 -0.144 0.000 1.295 10 c CA 0.446 56.602 56.329 -0.289 0.000 1.738 10 c CB -1.288 41.001 42.510 -0.368 0.000 1.987 10 c HN 0.380 nan 8.230 nan 0.000 0.492 11 N N 0.447 119.071 118.700 -0.128 0.000 2.609 11 N HA -0.053 4.687 4.740 0.000 0.000 0.190 11 N C 1.764 177.240 175.510 -0.057 0.000 1.157 11 N CA 0.521 53.528 53.050 -0.071 0.000 0.918 11 N CB -0.625 37.827 38.487 -0.057 0.000 0.978 11 N HN 0.641 nan 8.380 nan 0.000 0.448 12 R N 0.285 120.739 120.500 -0.076 0.000 2.210 12 R HA 0.009 4.349 4.340 0.000 0.000 0.203 12 R C 0.837 177.121 176.300 -0.025 0.000 1.010 12 R CA 0.619 56.685 56.100 -0.057 0.000 1.008 12 R CB 0.239 30.489 30.300 -0.084 0.000 0.923 12 R HN 0.277 nan 8.270 nan 0.000 0.469 13 T N -4.369 110.181 114.554 -0.006 0.000 2.892 13 T HA 0.080 4.430 4.350 0.000 0.000 0.280 13 T C 0.972 175.719 174.700 0.079 0.000 1.004 13 T CA -0.381 61.760 62.100 0.069 0.000 0.950 13 T CB 1.501 70.474 68.868 0.176 0.000 1.309 13 T HN -0.141 nan 8.240 nan 0.000 0.592 14 T N -0.775 113.872 114.554 0.155 0.000 3.044 14 T HA 0.478 4.828 4.350 0.000 0.000 0.250 14 T C 0.937 175.650 174.700 0.022 0.000 1.081 14 T CA 0.289 62.448 62.100 0.098 0.000 1.040 14 T CB -0.996 67.959 68.868 0.145 0.000 0.962 14 T HN 0.898 nan 8.240 nan 0.000 0.506 15 A N 0.833 123.657 122.820 0.007 0.000 2.292 15 A HA 0.642 4.962 4.320 0.000 0.000 0.265 15 A C 0.280 177.813 177.584 -0.086 0.000 1.133 15 A CA -0.344 51.596 52.037 -0.161 0.000 0.807 15 A CB 0.234 19.100 19.000 -0.225 0.000 1.102 15 A HN 0.440 nan 8.150 nan 0.000 0.502 16 S N -1.191 114.453 115.700 -0.093 0.000 2.532 16 S HA 0.549 5.019 4.470 0.000 0.000 0.301 16 S C -0.790 173.799 174.600 -0.018 0.000 1.083 16 S CA -0.477 57.700 58.200 -0.038 0.000 1.025 16 S CB 1.403 64.594 63.200 -0.013 0.000 1.056 16 S HN 0.685 nan 8.310 nan 0.000 0.494 17 L N 2.998 124.221 121.223 0.000 0.000 2.334 17 L HA 0.685 5.025 4.340 0.000 0.000 0.277 17 L C -1.241 175.661 176.870 0.053 0.000 1.075 17 L CA -0.117 54.743 54.840 0.033 0.000 0.804 17 L CB 1.113 43.192 42.059 0.033 0.000 1.174 17 L HN 0.463 nan 8.230 nan 0.000 0.438 18 V N 4.235 124.184 119.914 0.059 0.000 2.462 18 V HA 0.450 4.570 4.120 0.000 0.000 0.288 18 V C -0.250 175.844 176.094 0.001 0.000 1.020 18 V CA -0.771 61.548 62.300 0.032 0.000 0.857 18 V CB 1.047 32.872 31.823 0.004 0.000 1.013 18 V HN 0.774 nan 8.190 nan 0.000 0.431 19 E N 2.379 122.587 120.200 0.014 0.000 2.283 19 E HA 0.565 4.915 4.350 0.000 0.000 0.267 19 E C 1.049 177.632 176.600 -0.027 0.000 1.045 19 E CA -0.046 56.350 56.400 -0.007 0.000 0.884 19 E CB 1.508 31.217 29.700 0.015 0.000 1.106 19 E HN 1.079 nan 8.360 nan 0.000 0.408 20 G N 1.084 109.855 108.800 -0.049 0.000 2.356 20 G HA2 -0.254 3.706 3.960 0.000 0.000 0.296 20 G HA3 -0.254 3.706 3.960 0.000 0.000 0.296 20 G C 0.045 174.920 174.900 -0.041 0.000 1.022 20 G CA 0.150 45.224 45.100 -0.044 0.000 0.961 20 G HN 0.263 nan 8.290 nan 0.000 0.510 21 V N -0.238 119.630 119.914 -0.076 0.000 2.530 21 V HA 0.321 4.441 4.120 0.000 0.000 0.282 21 V C 0.646 176.709 176.094 -0.051 0.000 1.048 21 V CA -0.219 62.041 62.300 -0.066 0.000 0.997 21 V CB 1.557 33.274 31.823 -0.176 0.000 0.987 21 V HN 0.463 nan 8.190 nan 0.000 0.477 22 E N 4.503 124.702 120.200 -0.002 0.000 2.081 22 E HA 0.411 4.761 4.350 0.000 0.000 0.281 22 E C -0.772 175.849 176.600 0.034 0.000 0.986 22 E CA -0.152 56.251 56.400 0.005 0.000 0.796 22 E CB 0.947 30.657 29.700 0.016 0.000 1.085 22 E HN 0.538 nan 8.360 nan 0.000 0.398 23 L N 2.870 124.104 121.223 0.018 0.000 2.290 23 L HA 0.202 4.542 4.340 0.000 0.000 0.284 23 L C 1.243 178.151 176.870 0.063 0.000 1.078 23 L CA 0.008 54.883 54.840 0.059 0.000 0.815 23 L CB 1.198 43.275 42.059 0.030 0.000 1.162 23 L HN 0.606 nan 8.230 nan 0.000 0.435 24 T N 1.847 116.457 114.554 0.093 0.000 2.959 24 T HA 0.209 4.559 4.350 0.000 0.000 0.254 24 T C 0.423 175.180 174.700 0.095 0.000 1.003 24 T CA 0.281 62.427 62.100 0.077 0.000 0.950 24 T CB 0.235 69.143 68.868 0.066 0.000 1.090 24 T HN 0.478 nan 8.240 nan 0.000 0.503 25 K N 0.563 121.042 120.400 0.132 0.000 2.469 25 K HA 0.509 4.829 4.320 0.000 0.000 0.254 25 K C -2.182 174.568 176.600 0.250 0.000 0.939 25 K CA -0.916 55.464 56.287 0.155 0.000 0.812 25 K CB 2.351 34.920 32.500 0.115 0.000 1.301 25 K HN 0.061 nan 8.250 nan 0.000 0.433 26 Y N 2.522 122.868 120.300 0.077 0.000 2.386 26 Y HA 0.522 5.072 4.550 0.000 0.000 0.334 26 Y C -1.536 174.419 175.900 0.092 0.000 1.002 26 Y CA -1.057 57.095 58.100 0.087 0.000 1.068 26 Y CB 0.944 39.441 38.460 0.061 0.000 1.203 26 Y HN 0.488 nan 8.280 nan 0.000 0.443 27 I N 4.398 124.823 120.570 -0.241 0.000 2.509 27 I HA 0.477 4.647 4.170 0.000 0.000 0.293 27 I C -0.586 175.354 176.117 -0.295 0.000 1.020 27 I CA -0.784 60.404 61.300 -0.186 0.000 1.088 27 I CB 2.172 40.204 38.000 0.054 0.000 1.267 27 I HN 0.541 nan 8.210 nan 0.000 0.430 28 S N 4.015 119.591 115.700 -0.206 0.000 2.561 28 S HA 0.550 5.020 4.470 0.000 0.000 0.303 28 S C -1.541 173.038 174.600 -0.035 0.000 1.110 28 S CA -0.458 57.654 58.200 -0.146 0.000 1.034 28 S CB 1.063 64.169 63.200 -0.157 0.000 1.010 28 S HN 0.649 nan 8.310 nan 0.000 0.482 29 D N 3.062 123.472 120.400 0.016 0.000 2.934 29 D HA 0.365 5.005 4.640 0.000 0.000 0.230 29 D C 0.550 176.872 176.300 0.037 0.000 1.204 29 D CA -0.603 53.420 54.000 0.039 0.000 0.873 29 D CB 1.340 42.191 40.800 0.085 0.000 1.645 29 D HN 0.525 nan 8.370 nan 0.000 0.502 30 I N -0.239 120.344 120.570 0.023 0.000 4.057 30 I HA 0.352 4.522 4.170 0.000 0.000 0.334 30 I C 0.226 176.356 176.117 0.023 0.000 1.308 30 I CA -0.590 60.723 61.300 0.021 0.000 1.125 30 I CB -0.311 37.696 38.000 0.012 0.000 1.034 30 I HN 0.042 nan 8.210 nan 0.000 0.401 31 N N 3.673 122.387 118.700 0.023 0.000 2.293 31 N HA -0.111 4.630 4.740 0.000 0.000 0.253 31 N C 1.013 176.538 175.510 0.024 0.000 1.248 31 N CA 0.469 53.530 53.050 0.018 0.000 0.845 31 N CB 0.168 38.662 38.487 0.012 0.000 1.073 31 N HN 0.360 nan 8.380 nan 0.000 0.464 32 N N 2.731 121.442 118.700 0.018 0.000 2.122 32 N HA -0.362 4.378 4.740 0.000 0.000 0.190 32 N C 0.617 176.143 175.510 0.027 0.000 0.966 32 N CA 2.129 55.191 53.050 0.019 0.000 0.891 32 N CB -0.114 38.381 38.487 0.013 0.000 1.065 32 N HN 0.543 nan 8.380 nan 0.000 0.704 33 N N -1.546 117.168 118.700 0.023 0.000 2.463 33 N HA -0.014 4.726 4.740 0.000 0.000 0.181 33 N C 0.788 176.324 175.510 0.044 0.000 1.078 33 N CA 1.142 54.209 53.050 0.028 0.000 0.902 33 N CB 0.300 38.797 38.487 0.016 0.000 0.970 33 N HN 0.445 nan 8.380 nan 0.000 0.451 34 T N -2.061 112.520 114.554 0.045 0.000 3.054 34 T HA 0.018 4.368 4.350 0.000 0.000 0.255 34 T C 0.063 174.856 174.700 0.154 0.000 1.035 34 T CA -0.580 61.560 62.100 0.066 0.000 0.941 34 T CB -0.259 68.609 68.868 -0.000 0.000 1.026 34 T HN 0.076 nan 8.240 nan 0.000 0.533 35 D N 1.678 122.145 120.400 0.111 0.000 2.488 35 D HA 0.422 5.062 4.640 0.000 0.000 0.238 35 D C 0.574 176.949 176.300 0.125 0.000 1.138 35 D CA 0.403 54.464 54.000 0.102 0.000 0.873 35 D CB 0.574 41.404 40.800 0.052 0.000 1.183 35 D HN 0.541 nan 8.370 nan 0.000 0.458 36 G N 0.644 109.488 108.800 0.073 0.000 2.337 36 G HA2 0.353 4.313 3.960 0.000 0.000 0.298 36 G HA3 0.353 4.313 3.960 0.000 0.000 0.298 36 G C -1.306 173.406 174.900 -0.314 0.000 1.335 36 G CA -1.000 43.999 45.100 -0.168 0.000 0.875 36 G HN 0.382 nan 8.290 nan 0.000 0.579 37 M N 0.435 119.706 119.600 -0.548 0.000 2.227 37 M HA 0.578 5.058 4.480 0.000 0.000 0.335 37 M C -1.413 174.535 176.300 -0.587 0.000 1.053 37 M CA -0.624 54.441 55.300 -0.391 0.000 0.973 37 M CB 0.908 33.413 32.600 -0.158 0.000 1.623 37 M HN 0.548 nan 8.290 nan 0.000 0.434 38 Y N 1.086 121.383 120.300 -0.004 0.000 2.545 38 Y HA 0.757 5.307 4.550 0.000 0.000 0.348 38 Y C 0.110 176.121 175.900 0.185 0.000 1.002 38 Y CA -1.235 56.921 58.100 0.093 0.000 1.039 38 Y CB 1.937 40.423 38.460 0.044 0.000 1.271 38 Y HN 0.514 nan 8.280 nan 0.000 0.467 39 V N -0.466 119.710 119.914 0.436 0.000 2.735 39 V HA 0.892 5.013 4.120 0.000 0.000 0.310 39 V C -1.264 175.076 176.094 0.410 0.000 1.061 39 V CA -0.959 61.586 62.300 0.408 0.000 0.913 39 V CB 1.439 33.477 31.823 0.359 0.000 1.005 39 V HN 0.501 nan 8.190 nan 0.000 0.428 40 V N 3.679 123.780 119.914 0.312 0.000 2.531 40 V HA 0.625 4.745 4.120 0.000 0.000 0.301 40 V C 0.578 176.830 176.094 0.263 0.000 1.034 40 V CA 0.098 62.548 62.300 0.250 0.000 0.865 40 V CB 1.712 33.615 31.823 0.133 0.000 0.995 40 V HN 1.272 nan 8.190 nan 0.000 0.424 41 S N 2.934 118.844 115.700 0.350 0.000 2.624 41 S HA 0.173 4.643 4.470 0.000 0.000 0.263 41 S C 1.416 176.108 174.600 0.154 0.000 1.287 41 S CA 0.140 58.506 58.200 0.276 0.000 0.990 41 S CB 1.206 64.642 63.200 0.393 0.000 0.950 41 S HN 1.078 nan 8.310 nan 0.000 0.561 42 S N -0.522 115.244 115.700 0.111 0.000 2.500 42 S HA -0.082 4.388 4.470 0.000 0.000 0.239 42 S C 1.388 176.025 174.600 0.061 0.000 0.989 42 S CA 0.923 59.166 58.200 0.072 0.000 0.951 42 S CB -1.262 61.970 63.200 0.053 0.000 0.759 42 S HN 1.070 nan 8.310 nan 0.000 0.523 43 T N -3.293 111.306 114.554 0.075 0.000 3.134 43 T HA 0.566 4.916 4.350 0.000 0.000 0.260 43 T C 1.392 176.109 174.700 0.029 0.000 1.027 43 T CA 0.402 62.532 62.100 0.051 0.000 0.913 43 T CB -0.055 68.849 68.868 0.060 0.000 1.046 43 T HN 1.018 nan 8.240 nan 0.000 0.553 44 G N 0.540 109.358 108.800 0.031 0.000 2.176 44 G HA2 -0.108 3.852 3.960 0.000 0.000 0.253 44 G HA3 -0.108 3.852 3.960 0.000 0.000 0.253 44 G C 0.513 175.375 174.900 -0.063 0.000 0.979 44 G CA -0.245 44.850 45.100 -0.008 0.000 0.641 44 G HN 1.077 nan 8.290 nan 0.000 0.530 45 G N -0.623 108.135 108.800 -0.070 0.000 2.441 45 G HA2 0.570 4.530 3.960 0.000 0.000 0.243 45 G HA3 0.570 4.530 3.960 0.000 0.000 0.243 45 G C -0.074 174.531 174.900 -0.491 0.000 1.281 45 G CA 0.524 45.414 45.100 -0.350 0.000 0.854 45 G HN 1.100 nan 8.290 nan 0.000 0.560 46 V N 2.708 122.180 119.914 -0.737 0.000 2.604 46 V HA 0.607 4.727 4.120 0.000 0.000 0.305 46 V C -0.575 175.135 176.094 -0.640 0.000 1.043 46 V CA -0.890 61.146 62.300 -0.440 0.000 0.888 46 V CB 1.772 33.456 31.823 -0.232 0.000 0.995 46 V HN 0.779 nan 8.190 nan 0.000 0.429 47 W N 2.577 123.956 121.300 0.132 0.000 3.031 47 W HA 0.643 5.303 4.660 0.000 0.000 0.337 47 W C -0.279 176.358 176.519 0.196 0.000 1.187 47 W CA -0.860 56.560 57.345 0.124 0.000 1.166 47 W CB 2.628 32.134 29.460 0.076 0.000 1.437 47 W HN 0.516 nan 8.180 nan 0.000 0.551 48 R N 1.776 122.486 120.500 0.350 0.000 2.514 48 R HA 0.674 5.014 4.340 0.000 0.000 0.301 48 R C -1.159 175.193 176.300 0.086 0.000 0.962 48 R CA -0.435 55.735 56.100 0.118 0.000 0.882 48 R CB 1.219 31.564 30.300 0.074 0.000 1.143 48 R HN 0.524 nan 8.270 nan 0.000 0.452 49 I N 3.798 124.360 120.570 -0.012 0.000 2.336 49 I HA 0.200 4.371 4.170 0.000 0.000 0.292 49 I C 0.236 176.346 176.117 -0.012 0.000 0.991 49 I CA -0.597 60.726 61.300 0.038 0.000 1.227 49 I CB 1.958 39.996 38.000 0.063 0.000 1.366 49 I HN 0.771 nan 8.210 nan 0.000 0.466 50 S N 6.475 122.199 115.700 0.041 0.000 2.624 50 S HA 0.565 5.035 4.470 0.000 0.000 0.263 50 S C -0.136 174.472 174.600 0.014 0.000 1.287 50 S CA -0.884 57.332 58.200 0.027 0.000 0.990 50 S CB 0.894 64.136 63.200 0.071 0.000 0.950 50 S HN 0.543 nan 8.310 nan 0.000 0.561 51 R N 0.103 120.607 120.500 0.006 0.000 2.494 51 R HA 0.748 5.089 4.340 0.000 0.000 0.305 51 R C -0.981 175.325 176.300 0.010 0.000 0.959 51 R CA -0.609 55.495 56.100 0.007 0.000 0.864 51 R CB 1.957 32.257 30.300 -0.001 0.000 1.159 51 R HN 0.780 nan 8.270 nan 0.000 0.446 52 A N 1.881 124.707 122.820 0.010 0.000 2.393 52 A HA 0.354 4.674 4.320 0.000 0.000 0.306 52 A C 0.149 177.742 177.584 0.015 0.000 1.050 52 A CA -0.755 51.286 52.037 0.006 0.000 0.724 52 A CB 1.657 20.652 19.000 -0.007 0.000 1.248 52 A HN 0.751 nan 8.150 nan 0.000 0.424 53 K N 1.255 121.666 120.400 0.018 0.000 2.211 53 K HA 0.082 4.402 4.320 0.000 0.000 0.201 53 K C -0.219 176.404 176.600 0.039 0.000 1.052 53 K CA 1.223 57.525 56.287 0.026 0.000 0.973 53 K CB 0.247 32.760 32.500 0.022 0.000 0.766 53 K HN 0.671 nan 8.250 nan 0.000 0.466 54 D N -0.158 120.265 120.400 0.037 0.000 2.277 54 D HA 0.033 4.673 4.640 0.000 0.000 0.250 54 D C -0.803 175.549 176.300 0.086 0.000 1.032 54 D CA -0.468 53.570 54.000 0.064 0.000 0.947 54 D CB 0.637 41.467 40.800 0.050 0.000 1.159 54 D HN 0.099 nan 8.370 nan 0.000 0.460 55 Y N 2.224 122.522 120.300 -0.002 0.000 2.336 55 Y HA 0.189 4.739 4.550 0.000 0.000 0.331 55 Y C -1.240 174.656 175.900 -0.007 0.000 1.211 55 Y CA -1.085 57.014 58.100 -0.002 0.000 1.346 55 Y CB 0.996 39.455 38.460 -0.001 0.000 1.271 55 Y HN 0.199 nan 8.280 nan 0.000 0.538 56 P HA 0.047 nan 4.420 nan 0.000 0.255 56 P C 0.154 177.205 177.300 -0.415 0.000 1.248 56 P CA 0.565 62.992 63.100 -1.121 0.000 0.807 56 P CB 0.501 31.487 31.700 -1.190 0.000 1.150 57 D N 1.052 121.323 120.400 -0.216 0.000 2.263 57 D HA -0.141 4.499 4.640 0.000 0.000 0.208 57 D C 1.675 177.942 176.300 -0.055 0.000 0.971 57 D CA 1.027 54.958 54.000 -0.115 0.000 0.867 57 D CB -0.678 40.073 40.800 -0.082 0.000 0.929 57 D HN 0.552 nan 8.370 nan 0.000 0.492 58 N N -0.089 118.597 118.700 -0.024 0.000 2.381 58 N HA -0.104 4.636 4.740 0.000 0.000 0.182 58 N C 1.594 177.117 175.510 0.022 0.000 1.025 58 N CA 0.490 53.551 53.050 0.019 0.000 0.888 58 N CB -0.027 38.494 38.487 0.056 0.000 0.965 58 N HN -0.036 nan 8.380 nan 0.000 0.438 59 V N 0.800 120.716 119.914 0.003 0.000 2.302 59 V HA -0.108 4.012 4.120 0.000 0.000 0.243 59 V C 2.368 178.461 176.094 -0.002 0.000 1.036 59 V CA 1.410 63.719 62.300 0.015 0.000 1.020 59 V CB -0.391 31.441 31.823 0.016 0.000 0.657 59 V HN 0.225 nan 8.190 nan 0.000 0.453 60 M N 0.727 120.308 119.600 -0.032 0.000 2.086 60 M HA -0.143 4.337 4.480 0.000 0.000 0.261 60 M C 2.343 178.648 176.300 0.008 0.000 1.067 60 M CA 2.409 57.700 55.300 -0.015 0.000 1.116 60 M CB -0.913 31.668 32.600 -0.033 0.000 1.348 60 M HN 0.596 nan 8.290 nan 0.000 0.407 61 T N -2.141 112.417 114.554 0.007 0.000 2.915 61 T HA -0.003 4.347 4.350 0.000 0.000 0.269 61 T C 1.902 176.621 174.700 0.031 0.000 1.071 61 T CA 1.138 63.253 62.100 0.025 0.000 1.132 61 T CB -0.740 68.141 68.868 0.022 0.000 0.878 61 T HN 0.331 nan 8.240 nan 0.000 0.479 62 A N 1.955 124.792 122.820 0.027 0.000 1.898 62 A HA -0.058 4.262 4.320 0.000 0.000 0.216 62 A C 2.470 180.070 177.584 0.026 0.000 1.181 62 A CA 1.211 53.268 52.037 0.033 0.000 0.620 62 A CB -0.425 18.595 19.000 0.033 0.000 0.819 62 A HN 0.432 nan 8.150 nan 0.000 0.442 63 E N -0.366 119.845 120.200 0.019 0.000 2.150 63 E HA -0.120 4.230 4.350 0.000 0.000 0.193 63 E C 2.009 178.610 176.600 0.002 0.000 0.985 63 E CA 0.957 57.363 56.400 0.009 0.000 0.814 63 E CB -0.406 29.301 29.700 0.011 0.000 0.752 63 E HN 0.703 nan 8.360 nan 0.000 0.466 64 M N 0.122 119.731 119.600 0.015 0.000 2.159 64 M HA -0.152 4.328 4.480 0.000 0.000 0.263 64 M C 2.249 178.550 176.300 0.003 0.000 1.063 64 M CA 1.377 56.685 55.300 0.014 0.000 1.110 64 M CB -0.135 32.490 32.600 0.040 0.000 1.374 64 M HN -0.029 nan 8.290 nan 0.000 0.411 65 R N -0.014 120.503 120.500 0.028 0.000 2.115 65 R HA -0.093 4.248 4.340 0.000 0.000 0.230 65 R C 2.072 178.323 176.300 -0.082 0.000 1.111 65 R CA 1.070 57.196 56.100 0.045 0.000 0.976 65 R CB -0.147 30.236 30.300 0.138 0.000 0.870 65 R HN 0.412 nan 8.270 nan 0.000 0.445 66 K N 0.476 120.844 120.400 -0.054 0.000 2.062 66 K HA -0.045 4.275 4.320 0.000 0.000 0.205 66 K C 2.089 178.619 176.600 -0.116 0.000 1.051 66 K CA 1.086 57.326 56.287 -0.078 0.000 0.941 66 K CB -0.077 32.401 32.500 -0.037 0.000 0.719 66 K HN 0.112 nan 8.250 nan 0.000 0.440 67 I N 1.307 121.820 120.570 -0.096 0.000 2.179 67 I HA -0.300 3.870 4.170 0.000 0.000 0.242 67 I C 2.561 178.588 176.117 -0.150 0.000 1.088 67 I CA 1.100 62.338 61.300 -0.103 0.000 1.357 67 I CB -0.418 37.534 38.000 -0.080 0.000 1.051 67 I HN 0.163 nan 8.210 nan 0.000 0.409 68 A N 0.715 123.425 122.820 -0.183 0.000 1.841 68 A HA -0.310 4.010 4.320 0.000 0.000 0.216 68 A C 2.401 179.739 177.584 -0.409 0.000 1.199 68 A CA 2.236 54.123 52.037 -0.250 0.000 0.621 68 A CB -0.862 18.003 19.000 -0.225 0.000 0.835 68 A HN 0.445 nan 8.150 nan 0.000 0.445 69 M N -0.203 118.992 119.600 -0.674 0.000 2.106 69 M HA -0.186 4.294 4.480 0.000 0.000 0.259 69 M C 2.131 178.272 176.300 -0.265 0.000 1.068 69 M CA 2.103 57.031 55.300 -0.620 0.000 1.100 69 M CB -0.250 32.031 32.600 -0.531 0.000 1.351 69 M HN 0.423 nan 8.290 nan 0.000 0.404 70 A N 0.059 122.762 122.820 -0.195 0.000 1.877 70 A HA -0.020 4.300 4.320 0.000 0.000 0.216 70 A C 2.354 179.879 177.584 -0.100 0.000 1.186 70 A CA 1.920 53.886 52.037 -0.117 0.000 0.620 70 A CB -1.352 17.591 19.000 -0.095 0.000 0.822 70 A HN 0.684 nan 8.150 nan 0.000 0.443 71 A N -0.612 122.140 122.820 -0.113 0.000 1.933 71 A HA -0.009 4.311 4.320 0.000 0.000 0.218 71 A C 2.230 179.775 177.584 -0.065 0.000 1.175 71 A CA 1.858 53.843 52.037 -0.087 0.000 0.628 71 A CB -0.872 18.070 19.000 -0.097 0.000 0.814 71 A HN 0.391 nan 8.150 nan 0.000 0.444 72 V N -0.138 119.731 119.914 -0.076 0.000 2.307 72 V HA -0.217 3.903 4.120 0.000 0.000 0.245 72 V C 2.534 178.615 176.094 -0.022 0.000 1.045 72 V CA 1.835 64.116 62.300 -0.031 0.000 1.024 72 V CB -0.682 31.129 31.823 -0.020 0.000 0.651 72 V HN 0.562 nan 8.190 nan 0.000 0.449 73 L N 0.649 121.848 121.223 -0.040 0.000 2.093 73 L HA -0.117 4.223 4.340 0.000 0.000 0.208 73 L C 2.470 179.328 176.870 -0.020 0.000 1.085 73 L CA 1.891 56.717 54.840 -0.024 0.000 0.755 73 L CB -0.426 41.615 42.059 -0.030 0.000 0.904 73 L HN 0.561 nan 8.230 nan 0.000 0.435 74 S N -1.813 113.870 115.700 -0.030 0.000 2.503 74 S HA 0.202 4.672 4.470 0.000 0.000 0.215 74 S C 1.508 176.095 174.600 -0.022 0.000 1.003 74 S CA 0.376 58.561 58.200 -0.025 0.000 0.910 74 S CB 0.908 64.090 63.200 -0.032 0.000 0.790 74 S HN 0.477 nan 8.310 nan 0.000 0.514 75 G N 1.173 109.960 108.800 -0.023 0.000 2.176 75 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 75 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 75 G C 0.008 174.892 174.900 -0.027 0.000 0.979 75 G CA 0.196 45.286 45.100 -0.018 0.000 0.641 75 G HN 0.496 nan 8.290 nan 0.000 0.530 76 M N 0.681 120.258 119.600 -0.038 0.000 2.228 76 M HA 0.380 4.860 4.480 0.000 0.000 0.351 76 M C 1.191 177.456 176.300 -0.059 0.000 1.233 76 M CA 0.096 55.368 55.300 -0.048 0.000 1.129 76 M CB 0.514 33.081 32.600 -0.054 0.000 1.604 76 M HN 0.258 nan 8.290 nan 0.000 0.457 77 R N 1.005 121.467 120.500 -0.062 0.000 2.637 77 R HA 0.590 4.930 4.340 0.000 0.000 0.269 77 R C -0.809 175.423 176.300 -0.112 0.000 1.089 77 R CA -0.403 55.650 56.100 -0.077 0.000 1.177 77 R CB 0.832 31.093 30.300 -0.066 0.000 1.091 77 R HN 0.603 nan 8.270 nan 0.000 0.540 78 V N -1.448 118.382 119.914 -0.139 0.000 3.049 78 V HA 0.555 4.675 4.120 0.000 0.000 0.309 78 V C -1.148 174.815 176.094 -0.218 0.000 1.148 78 V CA -1.131 61.054 62.300 -0.193 0.000 0.990 78 V CB 2.440 34.144 31.823 -0.198 0.000 1.039 78 V HN 0.794 nan 8.190 nan 0.000 0.430 79 N N 3.230 121.755 118.700 -0.291 0.000 2.362 79 N HA 0.827 5.567 4.740 0.000 0.000 0.298 79 N C -0.855 174.538 175.510 -0.195 0.000 1.048 79 N CA -0.627 52.278 53.050 -0.241 0.000 0.858 79 N CB 2.049 40.360 38.487 -0.293 0.000 1.218 79 N HN 0.739 nan 8.380 nan 0.000 0.488 80 M N 0.755 120.345 119.600 -0.017 0.000 2.602 80 M HA 0.422 4.902 4.480 0.000 0.000 0.312 80 M C -1.120 175.291 176.300 0.184 0.000 1.181 80 M CA -0.793 54.547 55.300 0.066 0.000 0.910 80 M CB 2.408 34.839 32.600 -0.281 0.000 1.723 80 M HN 0.521 nan 8.290 nan 0.000 0.459 81 c N 2.903 121.605 118.600 0.170 0.000 2.250 81 c HA 0.855 5.425 4.570 0.000 0.000 0.319 81 c C -0.166 173.910 174.090 -0.024 0.000 1.124 81 c CA -0.289 56.044 56.329 0.006 0.000 1.527 81 c CB -1.263 41.169 42.510 -0.129 0.000 2.001 81 c HN 0.807 nan 8.230 nan 0.000 0.435 82 A N 4.084 126.859 122.820 -0.076 0.000 2.350 82 A HA 0.781 5.101 4.320 0.000 0.000 0.324 82 A C -0.229 177.154 177.584 -0.335 0.000 1.118 82 A CA -0.249 51.700 52.037 -0.147 0.000 0.783 82 A CB 1.358 20.421 19.000 0.105 0.000 1.236 82 A HN 0.817 nan 8.150 nan 0.000 0.457 83 S N 1.633 116.943 115.700 -0.649 0.000 2.457 83 S HA 0.544 5.014 4.470 0.000 0.000 0.289 83 S C -2.042 172.352 174.600 -0.344 0.000 1.163 83 S CA -1.505 56.246 58.200 -0.749 0.000 1.078 83 S CB 0.882 63.165 63.200 -1.529 0.000 0.987 83 S HN 0.414 nan 8.310 nan 0.000 0.482 84 P HA 0.177 nan 4.420 nan 0.000 0.241 84 P C 0.947 178.195 177.300 -0.086 0.000 1.191 84 P CA 0.260 63.290 63.100 -0.116 0.000 0.771 84 P CB 0.073 31.722 31.700 -0.086 0.000 0.929 85 A N -0.412 122.349 122.820 -0.099 0.000 2.131 85 A HA -0.065 4.255 4.320 0.000 0.000 0.220 85 A C 1.136 178.721 177.584 0.002 0.000 1.158 85 A CA 1.414 53.438 52.037 -0.020 0.000 0.665 85 A CB -0.841 18.184 19.000 0.042 0.000 0.795 85 A HN 0.363 nan 8.150 nan 0.000 0.460 86 S N -2.612 113.077 115.700 -0.018 0.000 2.667 86 S HA 0.694 5.164 4.470 0.000 0.000 0.292 86 S C -0.503 174.088 174.600 -0.014 0.000 1.126 86 S CA -0.326 57.878 58.200 0.007 0.000 0.881 86 S CB 1.793 65.018 63.200 0.042 0.000 1.132 86 S HN 0.306 nan 8.310 nan 0.000 0.492 87 S N 2.102 117.800 115.700 -0.003 0.000 2.736 87 S HA 0.616 5.086 4.470 0.000 0.000 0.285 87 S C -2.627 171.971 174.600 -0.004 0.000 1.163 87 S CA -1.024 57.160 58.200 -0.028 0.000 1.025 87 S CB 0.321 63.494 63.200 -0.045 0.000 1.030 87 S HN 0.765 nan 8.310 nan 0.000 0.486 88 P HA 0.218 nan 4.420 nan 0.000 0.272 88 P C -0.548 176.745 177.300 -0.012 0.000 1.240 88 P CA -0.451 62.620 63.100 -0.048 0.000 0.791 88 P CB 0.292 31.963 31.700 -0.048 0.000 0.978 89 N N -0.800 117.851 118.700 -0.082 0.000 2.441 89 N HA 0.200 4.940 4.740 0.000 0.000 0.251 89 N C -0.001 175.574 175.510 0.107 0.000 1.242 89 N CA -0.717 52.326 53.050 -0.012 0.000 0.898 89 N CB 0.432 38.921 38.487 0.004 0.000 1.100 89 N HN 0.216 nan 8.380 nan 0.000 0.443 90 V N 0.519 120.448 119.914 0.026 0.000 2.567 90 V HA 0.411 4.531 4.120 0.000 0.000 0.289 90 V C 0.243 176.340 176.094 0.005 0.000 1.049 90 V CA -0.868 61.471 62.300 0.065 0.000 0.969 90 V CB 0.910 32.794 31.823 0.101 0.000 0.995 90 V HN 0.458 nan 8.190 nan 0.000 0.471 91 I N 3.651 124.300 120.570 0.132 0.000 2.352 91 I HA 0.192 4.362 4.170 0.000 0.000 0.290 91 I C 0.251 176.534 176.117 0.276 0.000 1.036 91 I CA 0.073 61.444 61.300 0.118 0.000 1.336 91 I CB 0.983 39.041 38.000 0.096 0.000 1.407 91 I HN 0.738 nan 8.210 nan 0.000 0.497 92 W N 5.182 126.503 121.300 0.036 0.000 2.812 92 W HA 0.422 5.082 4.660 0.000 0.000 0.263 92 W C 0.705 177.227 176.519 0.005 0.000 1.284 92 W CA -0.379 56.970 57.345 0.007 0.000 1.430 92 W CB 0.008 29.457 29.460 -0.019 0.000 1.088 92 W HN 0.463 nan 8.180 nan 0.000 0.623 93 A N 0.091 123.062 122.820 0.251 0.000 2.574 93 A HA 0.670 4.990 4.320 0.000 0.000 0.297 93 A C -1.692 176.108 177.584 0.360 0.000 1.062 93 A CA -0.515 51.670 52.037 0.247 0.000 0.686 93 A CB 1.432 20.505 19.000 0.121 0.000 1.285 93 A HN 0.013 nan 8.150 nan 0.000 0.403 94 I N 0.396 121.155 120.570 0.315 0.000 2.722 94 I HA 0.603 4.773 4.170 0.000 0.000 0.295 94 I C -0.989 175.055 176.117 -0.121 0.000 1.161 94 I CA -0.287 61.072 61.300 0.098 0.000 1.032 94 I CB 2.015 40.015 38.000 -0.001 0.000 1.244 94 I HN 0.843 nan 8.210 nan 0.000 0.421 95 E N 7.799 127.715 120.200 -0.474 0.000 2.216 95 E HA 0.343 4.693 4.350 0.000 0.000 0.260 95 E C -1.906 174.493 176.600 -0.334 0.000 0.880 95 E CA -0.685 55.403 56.400 -0.521 0.000 0.765 95 E CB 1.872 30.949 29.700 -1.038 0.000 1.174 95 E HN 0.616 nan 8.360 nan 0.000 0.417 96 L N 4.935 126.036 121.223 -0.204 0.000 2.305 96 L HA 0.348 4.689 4.340 0.000 0.000 0.281 96 L C -0.519 176.269 176.870 -0.138 0.000 1.085 96 L CA -0.102 54.647 54.840 -0.152 0.000 0.813 96 L CB 0.806 42.800 42.059 -0.108 0.000 1.157 96 L HN 0.716 nan 8.230 nan 0.000 0.436 97 E N 3.619 123.745 120.200 -0.124 0.000 2.234 97 E HA 0.508 4.858 4.350 0.000 0.000 0.266 97 E C -0.562 175.995 176.600 -0.071 0.000 0.877 97 E CA -0.746 55.595 56.400 -0.099 0.000 0.758 97 E CB 1.933 31.569 29.700 -0.106 0.000 1.170 97 E HN 0.599 nan 8.360 nan 0.000 0.415 98 A N 3.539 126.325 122.820 -0.056 0.000 2.147 98 A HA 0.064 4.385 4.320 0.000 0.000 0.211 98 A C 0.837 178.399 177.584 -0.036 0.000 1.160 98 A CA 0.262 52.273 52.037 -0.043 0.000 0.781 98 A CB -0.050 18.928 19.000 -0.037 0.000 0.842 98 A HN 0.715 nan 8.150 nan 0.000 0.475 99 E N 0.000 120.177 120.200 -0.038 0.000 2.725 99 E HA 0.000 4.350 4.350 0.000 0.000 0.291 99 E CA 0.000 56.382 56.400 -0.029 0.000 0.976 99 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440