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 1dch_1_D DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.299 175.328 -0.048 0.000 0.993 6 H CA 0.000 56.017 56.048 -0.051 0.000 1.023 6 H CB 0.000 29.733 29.762 -0.048 0.000 1.292 7 R N 2.352 122.829 120.500 -0.038 0.000 2.755 7 R HA 0.343 4.683 4.340 -0.000 0.000 0.268 7 R C -0.675 175.611 176.300 -0.024 0.000 1.295 7 R CA -0.696 55.385 56.100 -0.031 0.000 1.379 7 R CB -0.769 29.514 30.300 -0.029 0.000 1.170 7 R HN 0.426 nan 8.270 nan 0.000 0.584 8 L N 3.085 124.292 121.223 -0.027 0.000 3.505 8 L HA -0.236 4.104 4.340 -0.000 0.000 0.392 8 L C -0.184 176.678 176.870 -0.014 0.000 1.042 8 L CA 1.103 55.930 54.840 -0.022 0.000 0.788 8 L CB -0.344 41.702 42.059 -0.022 0.000 1.235 8 L HN 0.579 nan 8.230 nan 0.000 0.694 9 S N 3.332 119.024 115.700 -0.014 0.000 2.738 9 S HA 0.816 5.286 4.470 -0.000 0.000 0.284 9 S C 1.370 175.967 174.600 -0.005 0.000 1.146 9 S CA -0.494 57.701 58.200 -0.009 0.000 0.997 9 S CB 0.879 64.072 63.200 -0.011 0.000 1.081 9 S HN 0.918 nan 8.310 nan 0.000 0.553 10 A N 1.479 124.298 122.820 -0.002 0.000 2.127 10 A HA -0.326 3.994 4.320 -0.000 0.000 0.225 10 A C 2.032 179.616 177.584 0.000 0.000 1.543 10 A CA 2.449 54.486 52.037 0.000 0.000 0.873 10 A CB -1.785 17.215 19.000 0.001 0.000 0.808 10 A HN 1.041 nan 8.150 nan 0.000 0.510 11 E N -0.267 119.932 120.200 -0.002 0.000 2.160 11 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 11 E C 2.005 178.603 176.600 -0.003 0.000 0.991 11 E CA 2.109 58.509 56.400 -0.001 0.000 0.810 11 E CB -0.447 29.252 29.700 -0.002 0.000 0.742 11 E HN 0.704 nan 8.360 nan 0.000 0.466 12 E N 2.804 123.000 120.200 -0.006 0.000 2.035 12 E HA -0.286 4.064 4.350 -0.000 0.000 0.204 12 E C 2.066 178.661 176.600 -0.008 0.000 1.025 12 E CA 2.348 58.742 56.400 -0.010 0.000 0.835 12 E CB -1.014 28.678 29.700 -0.014 0.000 0.764 12 E HN 0.602 nan 8.360 nan 0.000 0.457 13 R N -0.175 120.322 120.500 -0.004 0.000 2.073 13 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 13 R C 2.460 178.763 176.300 0.005 0.000 1.134 13 R CA 2.039 58.140 56.100 0.001 0.000 0.952 13 R CB -1.405 28.899 30.300 0.008 0.000 0.850 13 R HN 0.532 nan 8.270 nan 0.000 0.433 14 D N 2.054 122.458 120.400 0.006 0.000 2.265 14 D HA -0.194 4.446 4.640 -0.000 0.000 0.208 14 D C 2.041 178.345 176.300 0.006 0.000 0.977 14 D CA 1.494 55.499 54.000 0.008 0.000 0.871 14 D CB -0.245 40.560 40.800 0.008 0.000 0.925 14 D HN 0.672 nan 8.370 nan 0.000 0.485 15 Q N -0.753 119.048 119.800 0.002 0.000 2.304 15 Q HA 0.082 4.422 4.340 -0.000 0.000 0.204 15 Q C 2.254 178.253 176.000 -0.001 0.000 0.936 15 Q CA 0.422 56.225 55.803 0.000 0.000 0.878 15 Q CB -0.100 28.637 28.738 -0.002 0.000 0.983 15 Q HN 0.527 nan 8.270 nan 0.000 0.516 16 L N 0.940 122.159 121.223 -0.006 0.000 1.993 16 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 16 L C 2.660 179.524 176.870 -0.010 0.000 1.074 16 L CA 0.962 55.794 54.840 -0.013 0.000 0.746 16 L CB -0.850 41.194 42.059 -0.025 0.000 0.896 16 L HN 0.092 nan 8.230 nan 0.000 0.435 17 L N 0.035 121.257 121.223 -0.002 0.000 2.089 17 L HA -0.176 4.164 4.340 -0.000 0.000 0.213 17 L C -0.168 176.720 176.870 0.029 0.000 1.079 17 L CA 1.327 56.176 54.840 0.014 0.000 0.758 17 L CB -2.114 39.964 42.059 0.032 0.000 0.891 17 L HN 0.261 nan 8.230 nan 0.000 0.433 18 P HA -0.221 nan 4.420 nan 0.000 0.217 18 P C 1.015 178.335 177.300 0.033 0.000 1.162 18 P CA 1.699 64.815 63.100 0.027 0.000 0.901 18 P CB -0.260 31.451 31.700 0.018 0.000 0.793 19 N N -0.294 118.421 118.700 0.025 0.000 2.094 19 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 19 N C 1.926 177.470 175.510 0.056 0.000 1.023 19 N CA 1.324 54.393 53.050 0.030 0.000 0.857 19 N CB -0.529 37.968 38.487 0.016 0.000 1.013 19 N HN 0.241 nan 8.380 nan 0.000 0.426 20 L N 0.660 121.918 121.223 0.059 0.000 2.068 20 L HA -0.010 4.330 4.340 -0.000 0.000 0.204 20 L C 2.645 179.651 176.870 0.228 0.000 1.076 20 L CA 0.658 55.580 54.840 0.137 0.000 0.753 20 L CB -0.544 41.512 42.059 -0.006 0.000 0.910 20 L HN 0.051 nan 8.230 nan 0.000 0.439 21 R N 1.011 121.604 120.500 0.154 0.000 2.134 21 R HA -0.272 4.068 4.340 -0.000 0.000 0.248 21 R C 2.316 178.651 176.300 0.059 0.000 1.143 21 R CA 1.899 58.062 56.100 0.104 0.000 0.957 21 R CB -0.463 29.878 30.300 0.068 0.000 0.867 21 R HN 0.378 nan 8.270 nan 0.000 0.441 22 A N -0.092 122.761 122.820 0.055 0.000 2.104 22 A HA -0.151 4.169 4.320 -0.000 0.000 0.223 22 A C 1.548 179.147 177.584 0.025 0.000 1.164 22 A CA 1.921 53.977 52.037 0.032 0.000 0.659 22 A CB -0.170 18.851 19.000 0.035 0.000 0.808 22 A HN 0.294 nan 8.150 nan 0.000 0.465 23 V N -3.895 116.052 119.914 0.054 0.000 2.988 23 V HA 0.586 4.706 4.120 -0.000 0.000 0.356 23 V C 1.211 177.250 176.094 -0.092 0.000 1.380 23 V CA 0.143 62.457 62.300 0.023 0.000 1.184 23 V CB -0.831 31.056 31.823 0.107 0.000 1.204 23 V HN 1.243 nan 8.190 nan 0.000 0.530 24 G N -0.488 108.234 108.800 -0.129 0.000 2.176 24 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 24 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 24 G C -0.158 174.492 174.900 -0.417 0.000 0.979 24 G CA -0.185 44.740 45.100 -0.292 0.000 0.641 24 G HN 0.567 nan 8.290 nan 0.000 0.530 25 W N 1.990 123.168 121.300 -0.204 0.000 2.666 25 W HA 0.560 5.220 4.660 -0.000 0.000 0.365 25 W C 0.896 177.307 176.519 -0.180 0.000 1.224 25 W CA -0.248 56.980 57.345 -0.195 0.000 1.515 25 W CB 0.031 29.445 29.460 -0.077 0.000 1.562 25 W HN 0.213 nan 8.180 nan 0.000 0.455 26 N N 1.828 120.369 118.700 -0.265 0.000 2.328 26 N HA 0.157 4.897 4.740 -0.000 0.000 0.277 26 N C -0.552 175.118 175.510 0.266 0.000 1.286 26 N CA -0.125 52.871 53.050 -0.090 0.000 0.949 26 N CB 0.499 38.825 38.487 -0.269 0.000 1.136 26 N HN 0.383 nan 8.380 nan 0.000 0.550 27 E N 0.082 120.512 120.200 0.383 0.000 2.195 27 E HA 0.326 4.676 4.350 -0.000 0.000 0.271 27 E C -1.124 175.698 176.600 0.369 0.000 0.923 27 E CA -0.746 55.885 56.400 0.384 0.000 0.790 27 E CB 1.238 31.064 29.700 0.210 0.000 1.155 27 E HN 0.308 nan 8.360 nan 0.000 0.402 28 L N 3.458 124.802 121.223 0.202 0.000 2.360 28 L HA 0.074 4.414 4.340 -0.000 0.000 0.276 28 L C 0.206 177.051 176.870 -0.043 0.000 1.121 28 L CA 0.422 55.209 54.840 -0.088 0.000 0.845 28 L CB 0.828 42.813 42.059 -0.123 0.000 1.143 28 L HN 0.476 nan 8.230 nan 0.000 0.452 29 E N 4.248 124.394 120.200 -0.089 0.000 2.070 29 E HA 0.357 4.707 4.350 -0.000 0.000 0.282 29 E C 0.578 177.151 176.600 -0.044 0.000 1.104 29 E CA 0.701 57.079 56.400 -0.037 0.000 0.876 29 E CB 0.315 29.999 29.700 -0.027 0.000 1.055 29 E HN 0.846 nan 8.360 nan 0.000 0.401 30 G N 5.737 114.527 108.800 -0.017 0.000 2.697 30 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.200 30 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.200 30 G C 0.388 175.291 174.900 0.006 0.000 1.106 30 G CA -0.245 44.850 45.100 -0.010 0.000 0.748 30 G HN 0.524 nan 8.290 nan 0.000 0.503 31 R N 0.496 121.000 120.500 0.008 0.000 0.000 31 R HA 0.555 4.895 4.340 -0.000 0.000 0.000 31 R C -1.139 175.187 176.300 0.043 0.000 0.000 31 R CA -0.561 55.559 56.100 0.033 0.000 0.000 31 R CB 0.600 30.928 30.300 0.046 0.000 0.000 31 R HN 0.134 nan 8.270 nan 0.000 0.000 32 D N 0.564 120.996 120.400 0.053 0.000 2.564 32 D HA 0.395 5.035 4.640 -0.000 0.000 0.226 32 D C -1.388 174.959 176.300 0.079 0.000 1.149 32 D CA -0.048 53.985 54.000 0.055 0.000 0.994 32 D CB 0.036 40.859 40.800 0.037 0.000 1.029 32 D HN 0.579 nan 8.370 nan 0.000 0.517 33 A N 2.225 125.106 122.820 0.102 0.000 2.587 33 A HA 0.691 5.011 4.320 -0.000 0.000 0.293 33 A C -0.751 176.965 177.584 0.219 0.000 1.087 33 A CA -0.887 51.238 52.037 0.147 0.000 0.692 33 A CB 0.971 20.058 19.000 0.145 0.000 1.291 33 A HN 0.416 nan 8.150 nan 0.000 0.407 34 I N -0.794 119.954 120.570 0.296 0.000 2.493 34 I HA 0.953 5.123 4.170 -0.000 0.000 0.298 34 I C -0.638 175.917 176.117 0.729 0.000 0.998 34 I CA -0.719 60.856 61.300 0.459 0.000 1.137 34 I CB 1.566 39.771 38.000 0.343 0.000 1.310 34 I HN 0.665 nan 8.210 nan 0.000 0.445 35 F N 2.836 123.014 119.950 0.380 0.000 2.664 35 F HA 0.900 5.427 4.527 -0.000 0.000 0.329 35 F C -1.005 174.658 175.800 -0.229 0.000 1.090 35 F CA -1.800 56.356 58.000 0.261 0.000 0.978 35 F CB 1.394 40.469 39.000 0.125 0.000 1.378 35 F HN 0.702 nan 8.300 nan 0.000 0.495 36 K N 0.949 120.972 120.400 -0.628 0.000 2.557 36 K HA 0.454 4.774 4.320 -0.000 0.000 0.261 36 K C -2.034 174.134 176.600 -0.720 0.000 0.932 36 K CA -0.505 55.057 56.287 -1.208 0.000 0.829 36 K CB 2.198 33.350 32.500 -2.247 0.000 1.358 36 K HN 0.957 nan 8.250 nan 0.000 0.430 37 Q N 3.252 122.628 119.800 -0.707 0.000 2.337 37 Q HA 0.575 4.915 4.340 -0.000 0.000 0.266 37 Q C -1.782 174.063 176.000 -0.258 0.000 1.023 37 Q CA -0.492 55.166 55.803 -0.241 0.000 0.829 37 Q CB 1.079 29.750 28.738 -0.112 0.000 1.306 37 Q HN 0.448 nan 8.270 nan 0.000 0.449 38 F N 2.145 122.018 119.950 -0.128 0.000 2.507 38 F HA 0.307 4.834 4.527 -0.000 0.000 0.328 38 F C -0.551 175.070 175.800 -0.299 0.000 1.136 38 F CA -0.762 57.059 58.000 -0.298 0.000 0.930 38 F CB 1.690 40.464 39.000 -0.378 0.000 1.166 38 F HN 0.692 nan 8.300 nan 0.000 0.436 39 H N 3.415 122.318 119.070 -0.278 0.000 2.604 39 H HA 0.547 5.103 4.556 -0.000 0.000 0.306 39 H C -1.130 173.933 175.328 -0.441 0.000 1.075 39 H CA -0.309 55.610 56.048 -0.214 0.000 1.357 39 H CB 0.703 30.398 29.762 -0.112 0.000 1.426 39 H HN 0.474 nan 8.280 nan 0.000 0.470 40 F N 2.491 122.377 119.950 -0.106 0.000 2.629 40 F HA 0.249 4.776 4.527 -0.000 0.000 0.386 40 F C 1.508 177.277 175.800 -0.052 0.000 1.135 40 F CA -0.855 57.099 58.000 -0.077 0.000 1.116 40 F CB 1.141 40.023 39.000 -0.197 0.000 1.426 40 F HN 0.510 nan 8.300 nan 0.000 0.501 41 K N -0.539 119.970 120.400 0.182 0.000 2.308 41 K HA 0.134 4.454 4.320 -0.000 0.000 0.197 41 K C -1.046 175.575 176.600 0.035 0.000 1.049 41 K CA 0.863 57.225 56.287 0.125 0.000 0.991 41 K CB 0.120 32.691 32.500 0.118 0.000 0.836 41 K HN 0.716 nan 8.250 nan 0.000 0.500 42 D N -2.276 118.079 120.400 -0.075 0.000 2.677 42 D HA 0.063 4.703 4.640 -0.000 0.000 0.298 42 D C -0.047 176.005 176.300 -0.413 0.000 1.250 42 D CA -0.777 53.037 54.000 -0.310 0.000 0.888 42 D CB -0.169 40.565 40.800 -0.109 0.000 1.397 42 D HN -0.126 nan 8.370 nan 0.000 0.461 43 F N 0.546 120.028 119.950 -0.779 0.000 2.367 43 F HA 0.068 4.595 4.527 -0.000 0.000 0.298 43 F C 1.689 177.330 175.800 -0.264 0.000 1.094 43 F CA 0.919 58.607 58.000 -0.520 0.000 1.409 43 F CB -0.137 38.615 39.000 -0.413 0.000 1.064 43 F HN 0.399 nan 8.300 nan 0.000 0.528 44 N N 0.791 119.385 118.700 -0.177 0.000 2.364 44 N HA -0.194 4.546 4.740 -0.000 0.000 0.183 44 N C 1.974 177.319 175.510 -0.275 0.000 1.022 44 N CA 1.048 53.978 53.050 -0.199 0.000 0.883 44 N CB -0.117 38.326 38.487 -0.073 0.000 0.965 44 N HN 0.368 nan 8.380 nan 0.000 0.438 45 R N 0.005 120.324 120.500 -0.303 0.000 2.055 45 R HA 0.202 4.542 4.340 -0.000 0.000 0.221 45 R C 2.242 178.128 176.300 -0.690 0.000 1.154 45 R CA 0.991 56.856 56.100 -0.392 0.000 0.975 45 R CB -0.444 29.695 30.300 -0.268 0.000 0.869 45 R HN 0.149 nan 8.270 nan 0.000 0.437 46 A N -0.191 122.191 122.820 -0.731 0.000 2.093 46 A HA -0.228 4.092 4.320 -0.000 0.000 0.222 46 A C 1.776 179.005 177.584 -0.592 0.000 1.162 46 A CA 1.480 53.053 52.037 -0.774 0.000 0.655 46 A CB -0.491 18.346 19.000 -0.271 0.000 0.805 46 A HN 0.473 nan 8.150 nan 0.000 0.461 47 F N -0.768 118.692 119.950 -0.817 0.000 2.602 47 F HA 0.304 4.831 4.527 0.000 0.000 0.284 47 F C 2.168 177.675 175.800 -0.489 0.000 1.111 47 F CA 0.646 58.196 58.000 -0.751 0.000 1.405 47 F CB -0.275 38.015 39.000 -1.183 0.000 1.121 47 F HN 0.179 nan 8.300 nan 0.000 0.603 48 G N -0.165 108.488 108.800 -0.246 0.000 2.498 48 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 48 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 48 G C 1.455 176.236 174.900 -0.198 0.000 1.119 48 G CA 0.941 45.936 45.100 -0.175 0.000 0.766 48 G HN 0.453 nan 8.290 nan 0.000 0.552 49 F N 0.516 120.164 119.950 -0.503 0.000 2.220 49 F HA 0.280 4.807 4.527 -0.000 0.000 0.290 49 F C 2.645 178.194 175.800 -0.419 0.000 1.080 49 F CA 0.773 58.487 58.000 -0.477 0.000 1.318 49 F CB -0.106 38.456 39.000 -0.729 0.000 1.063 49 F HN 0.026 nan 8.300 nan 0.000 0.498 50 M N 0.235 119.499 119.600 -0.561 0.000 2.082 50 M HA -0.256 4.224 4.480 -0.000 0.000 0.258 50 M C 2.011 177.919 176.300 -0.654 0.000 1.069 50 M CA 2.455 57.196 55.300 -0.931 0.000 1.102 50 M CB -0.870 30.980 32.600 -1.249 0.000 1.336 50 M HN 0.165 nan 8.290 nan 0.000 0.404 51 T N -0.353 113.839 114.554 -0.602 0.000 2.788 51 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 51 T C 1.796 176.412 174.700 -0.140 0.000 1.044 51 T CA 1.153 63.052 62.100 -0.335 0.000 1.139 51 T CB -0.209 68.504 68.868 -0.258 0.000 0.867 51 T HN 0.376 nan 8.240 nan 0.000 0.454 52 R N 0.035 120.449 120.500 -0.143 0.000 2.200 52 R HA 0.115 4.455 4.340 -0.000 0.000 0.208 52 R C 2.219 178.593 176.300 0.123 0.000 1.033 52 R CA 0.411 56.502 56.100 -0.014 0.000 1.000 52 R CB -0.031 30.246 30.300 -0.038 0.000 0.906 52 R HN 0.248 nan 8.270 nan 0.000 0.462 53 V N 0.378 120.292 119.914 0.000 0.000 2.500 53 V HA -0.065 4.055 4.120 -0.000 0.000 0.243 53 V C 2.303 178.482 176.094 0.142 0.000 1.039 53 V CA 1.589 63.969 62.300 0.132 0.000 1.053 53 V CB -0.222 31.549 31.823 -0.087 0.000 0.695 53 V HN 0.304 nan 8.190 nan 0.000 0.463 54 A N 0.328 123.257 122.820 0.181 0.000 1.849 54 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 54 A C 2.124 179.740 177.584 0.053 0.000 1.202 54 A CA 2.071 54.204 52.037 0.160 0.000 0.629 54 A CB -0.912 18.186 19.000 0.164 0.000 0.834 54 A HN 0.373 nan 8.150 nan 0.000 0.447 55 L N -0.763 120.478 121.223 0.030 0.000 2.171 55 L HA -0.264 4.076 4.340 -0.000 0.000 0.216 55 L C 2.483 179.318 176.870 -0.059 0.000 1.084 55 L CA 2.616 57.457 54.840 0.001 0.000 0.771 55 L CB -0.883 41.186 42.059 0.017 0.000 0.890 55 L HN 0.657 nan 8.230 nan 0.000 0.437 56 Q N -2.053 117.696 119.800 -0.086 0.000 2.259 56 Q HA 0.149 4.489 4.340 -0.000 0.000 0.201 56 Q C 2.148 178.014 176.000 -0.223 0.000 0.938 56 Q CA 1.047 56.690 55.803 -0.267 0.000 0.872 56 Q CB -0.055 28.249 28.738 -0.725 0.000 0.971 56 Q HN 0.434 nan 8.270 nan 0.000 0.494 57 A N 0.449 123.167 122.820 -0.170 0.000 2.024 57 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 57 A C 1.857 179.233 177.584 -0.347 0.000 1.164 57 A CA 1.886 53.746 52.037 -0.296 0.000 0.643 57 A CB -0.497 18.318 19.000 -0.307 0.000 0.806 57 A HN 0.517 nan 8.150 nan 0.000 0.451 58 E N -0.377 119.739 120.200 -0.140 0.000 2.400 58 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 58 E C 1.828 178.384 176.600 -0.073 0.000 1.012 58 E CA 0.891 57.261 56.400 -0.050 0.000 0.875 58 E CB -0.105 29.637 29.700 0.071 0.000 0.859 58 E HN 0.560 nan 8.360 nan 0.000 0.498 59 K N 0.456 120.789 120.400 -0.111 0.000 2.211 59 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 59 K C 1.614 178.145 176.600 -0.115 0.000 1.050 59 K CA 1.486 57.706 56.287 -0.111 0.000 0.945 59 K CB -0.015 32.399 32.500 -0.143 0.000 0.732 59 K HN 0.377 nan 8.250 nan 0.000 0.451 60 L N -3.325 117.812 121.223 -0.143 0.000 2.858 60 L HA 0.426 4.766 4.340 -0.000 0.000 0.251 60 L C -0.176 176.633 176.870 -0.103 0.000 1.149 60 L CA -0.012 54.758 54.840 -0.118 0.000 0.955 60 L CB 0.217 42.206 42.059 -0.116 0.000 1.289 60 L HN 0.023 nan 8.230 nan 0.000 0.542 61 D N 0.640 120.946 120.400 -0.157 0.000 2.981 61 D HA -0.301 4.339 4.640 -0.000 0.000 0.223 61 D C -0.087 176.080 176.300 -0.222 0.000 1.151 61 D CA 1.091 54.999 54.000 -0.154 0.000 0.827 61 D CB -1.324 39.463 40.800 -0.021 0.000 1.101 61 D HN 0.784 nan 8.370 nan 0.000 0.426 62 H N -0.324 118.442 119.070 -0.506 0.000 2.887 62 H HA 0.481 5.037 4.556 0.000 0.000 0.300 62 H C -0.771 174.227 175.328 -0.550 0.000 1.038 62 H CA -0.607 55.201 56.048 -0.400 0.000 1.352 62 H CB 0.365 30.000 29.762 -0.210 0.000 1.473 62 H HN 0.205 nan 8.280 nan 0.000 0.503 63 H N 4.434 123.216 119.070 -0.480 0.000 2.496 63 H HA 0.395 4.951 4.556 -0.000 0.000 0.342 63 H C -1.951 173.045 175.328 -0.554 0.000 1.170 63 H CA -1.844 53.927 56.048 -0.462 0.000 1.274 63 H CB 0.592 30.161 29.762 -0.322 0.000 1.538 63 H HN 0.540 nan 8.280 nan 0.000 0.542 64 P HA 0.213 nan 4.420 nan 0.000 0.284 64 P C -0.763 176.287 177.300 -0.417 0.000 1.292 64 P CA -0.741 62.062 63.100 -0.494 0.000 0.800 64 P CB 1.107 32.361 31.700 -0.742 0.000 1.188 65 E N 0.133 120.234 120.200 -0.165 0.000 2.546 65 E HA 0.204 4.554 4.350 -0.000 0.000 0.227 65 E C -0.862 175.857 176.600 0.198 0.000 1.009 65 E CA -0.489 55.907 56.400 -0.007 0.000 0.813 65 E CB 0.221 29.974 29.700 0.088 0.000 1.269 65 E HN 0.352 nan 8.360 nan 0.000 0.432 66 W N 2.160 123.580 121.300 0.200 0.000 2.576 66 W HA 0.659 5.319 4.660 0.000 0.000 0.360 66 W C -0.920 175.792 176.519 0.320 0.000 1.109 66 W CA -2.023 55.486 57.345 0.275 0.000 1.237 66 W CB -0.067 29.529 29.460 0.227 0.000 1.369 66 W HN 0.166 nan 8.180 nan 0.000 0.609 67 F N 2.502 122.717 119.950 0.442 0.000 2.551 67 F HA 0.523 5.050 4.527 0.000 0.000 0.316 67 F C -0.890 175.046 175.800 0.226 0.000 1.089 67 F CA -0.952 57.206 58.000 0.264 0.000 0.915 67 F CB 1.604 40.694 39.000 0.150 0.000 1.186 67 F HN 0.537 nan 8.300 nan 0.000 0.456 68 N N 4.919 123.223 118.700 -0.660 0.000 2.336 68 N HA 0.448 5.188 4.740 -0.000 0.000 0.290 68 N C -1.301 173.896 175.510 -0.522 0.000 1.058 68 N CA -0.439 52.379 53.050 -0.387 0.000 0.865 68 N CB 2.389 40.786 38.487 -0.150 0.000 1.581 68 N HN 0.530 nan 8.380 nan 0.000 0.480 69 V N 2.947 122.721 119.914 -0.233 0.000 3.149 69 V HA 0.116 4.236 4.120 -0.000 0.000 0.217 69 V C 0.990 177.125 176.094 0.069 0.000 1.152 69 V CA 0.582 62.821 62.300 -0.101 0.000 1.286 69 V CB -0.923 30.911 31.823 0.018 0.000 1.179 69 V HN 0.773 nan 8.190 nan 0.000 0.509 70 Y N 2.132 122.423 120.300 -0.016 0.000 2.763 70 Y HA 0.173 4.723 4.550 -0.000 0.000 0.230 70 Y C 2.087 178.096 175.900 0.180 0.000 1.030 70 Y CA 1.148 59.255 58.100 0.013 0.000 1.462 70 Y CB -0.322 38.119 38.460 -0.032 0.000 1.299 70 Y HN 0.375 nan 8.280 nan 0.000 0.491 71 N N 0.251 118.911 118.700 -0.068 0.000 2.325 71 N HA 0.067 4.807 4.740 -0.000 0.000 0.182 71 N C -0.418 175.116 175.510 0.039 0.000 1.088 71 N CA 0.177 53.151 53.050 -0.128 0.000 0.879 71 N CB -0.068 38.271 38.487 -0.248 0.000 0.983 71 N HN 0.140 nan 8.380 nan 0.000 0.471 72 K N 0.440 120.877 120.400 0.061 0.000 2.154 72 K HA 0.516 4.836 4.320 -0.000 0.000 0.264 72 K C -0.456 176.286 176.600 0.237 0.000 1.008 72 K CA -0.501 55.869 56.287 0.139 0.000 0.937 72 K CB 1.617 34.220 32.500 0.172 0.000 1.002 72 K HN -0.161 nan 8.250 nan 0.000 0.469 73 V N 1.976 122.093 119.914 0.339 0.000 2.668 73 V HA 0.210 4.330 4.120 -0.000 0.000 0.304 73 V C -1.301 175.126 176.094 0.554 0.000 1.071 73 V CA -0.834 61.712 62.300 0.410 0.000 0.894 73 V CB 1.671 33.743 31.823 0.414 0.000 1.008 73 V HN 0.767 nan 8.190 nan 0.000 0.425 74 H N 5.775 125.135 119.070 0.484 0.000 2.708 74 H HA 0.594 5.150 4.556 -0.000 0.000 0.320 74 H C -1.353 174.289 175.328 0.524 0.000 0.991 74 H CA -0.619 55.711 56.048 0.469 0.000 1.243 74 H CB 1.384 31.407 29.762 0.435 0.000 1.446 74 H HN 0.606 nan 8.280 nan 0.000 0.502 75 I N 4.908 125.812 120.570 0.557 0.000 2.354 75 I HA 0.204 4.374 4.170 -0.000 0.000 0.292 75 I C -0.019 176.448 176.117 0.583 0.000 0.989 75 I CA -0.629 61.040 61.300 0.616 0.000 1.188 75 I CB 1.856 40.272 38.000 0.693 0.000 1.342 75 I HN 0.424 nan 8.210 nan 0.000 0.457 76 T N 7.366 122.246 114.554 0.543 0.000 2.797 76 T HA 0.648 4.998 4.350 -0.000 0.000 0.279 76 T C -0.310 174.579 174.700 0.314 0.000 0.991 76 T CA -0.499 61.875 62.100 0.457 0.000 0.979 76 T CB 1.429 70.504 68.868 0.345 0.000 0.943 76 T HN 0.327 nan 8.240 nan 0.000 0.444 77 L N 3.421 124.825 121.223 0.301 0.000 2.439 77 L HA 0.689 5.029 4.340 -0.000 0.000 0.270 77 L C -0.427 176.551 176.870 0.179 0.000 0.972 77 L CA -0.629 54.325 54.840 0.190 0.000 0.836 77 L CB 1.842 43.999 42.059 0.163 0.000 1.255 77 L HN 0.867 nan 8.230 nan 0.000 0.404 78 S N -0.089 115.716 115.700 0.176 0.000 2.542 78 S HA 0.499 4.969 4.470 -0.000 0.000 0.276 78 S C -0.611 174.118 174.600 0.216 0.000 1.148 78 S CA -0.848 57.455 58.200 0.171 0.000 0.886 78 S CB 1.766 65.050 63.200 0.140 0.000 1.109 78 S HN 0.508 nan 8.310 nan 0.000 0.458 79 T N -0.175 114.475 114.554 0.161 0.000 2.749 79 T HA 0.372 4.722 4.350 -0.000 0.000 0.295 79 T C 0.446 175.214 174.700 0.113 0.000 0.936 79 T CA -0.275 61.921 62.100 0.161 0.000 1.060 79 T CB 0.660 69.535 68.868 0.011 0.000 0.904 79 T HN 0.848 nan 8.240 nan 0.000 0.500 80 H N 1.427 120.542 119.070 0.076 0.000 2.551 80 H HA 0.086 4.642 4.556 0.000 0.000 0.266 80 H C 2.039 177.387 175.328 0.033 0.000 0.964 80 H CA 1.166 57.243 56.048 0.048 0.000 1.180 80 H CB 0.385 30.173 29.762 0.043 0.000 1.408 80 H HN 0.897 nan 8.280 nan 0.000 0.563 81 E N -0.564 119.655 120.200 0.032 0.000 2.047 81 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 81 E C 1.634 178.184 176.600 -0.084 0.000 0.987 81 E CA 1.476 57.868 56.400 -0.014 0.000 0.799 81 E CB -0.450 29.262 29.700 0.021 0.000 0.752 81 E HN 0.444 nan 8.360 nan 0.000 0.449 82 C N 0.654 119.907 119.300 -0.078 0.000 2.432 82 C HA 0.279 4.739 4.460 -0.000 0.000 0.280 82 C C 1.236 176.125 174.990 -0.168 0.000 1.353 82 C CA 0.490 59.450 59.018 -0.096 0.000 1.766 82 C CB -1.166 26.537 27.740 -0.063 0.000 1.924 82 C HN 0.671 nan 8.230 nan 0.000 0.509 83 A N -0.314 122.332 122.820 -0.291 0.000 2.303 83 A HA 0.298 4.618 4.320 -0.000 0.000 0.286 83 A C 0.608 178.117 177.584 -0.126 0.000 1.429 83 A CA 1.079 52.861 52.037 -0.426 0.000 0.738 83 A CB -1.496 17.182 19.000 -0.535 0.000 1.149 83 A HN 1.836 nan 8.150 nan 0.000 0.364 84 G N -1.499 107.283 108.800 -0.029 0.000 2.359 84 G HA2 0.485 4.445 3.960 -0.000 0.000 0.293 84 G HA3 0.485 4.445 3.960 -0.000 0.000 0.293 84 G C -0.640 174.272 174.900 0.020 0.000 1.300 84 G CA -0.599 44.506 45.100 0.008 0.000 0.888 84 G HN 1.209 nan 8.290 nan 0.000 0.541 85 L N 2.306 123.542 121.223 0.022 0.000 2.600 85 L HA 0.338 4.678 4.340 -0.000 0.000 0.278 85 L C 1.603 178.462 176.870 -0.019 0.000 1.139 85 L CA 0.123 54.972 54.840 0.014 0.000 0.933 85 L CB 0.205 42.278 42.059 0.025 0.000 1.266 85 L HN 0.798 nan 8.230 nan 0.000 0.471 86 S N 1.930 117.604 115.700 -0.042 0.000 2.481 86 S HA 0.221 4.691 4.470 -0.000 0.000 0.267 86 S C 0.923 175.468 174.600 -0.092 0.000 1.174 86 S CA -0.538 57.614 58.200 -0.079 0.000 1.027 86 S CB 0.881 64.006 63.200 -0.124 0.000 1.117 86 S HN 0.609 nan 8.310 nan 0.000 0.495 87 E N 0.362 120.489 120.200 -0.121 0.000 2.014 87 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 87 E C 2.305 178.806 176.600 -0.165 0.000 0.980 87 E CA 0.383 56.712 56.400 -0.120 0.000 0.807 87 E CB -0.264 29.364 29.700 -0.119 0.000 0.770 87 E HN 0.469 nan 8.360 nan 0.000 0.451 88 R N 0.780 121.118 120.500 -0.271 0.000 2.431 88 R HA -0.325 4.015 4.340 -0.000 0.000 0.236 88 R C 1.801 177.891 176.300 -0.349 0.000 0.999 88 R CA 2.473 58.251 56.100 -0.538 0.000 0.876 88 R CB -1.035 28.675 30.300 -0.983 0.000 0.940 88 R HN 0.328 nan 8.270 nan 0.000 0.433 89 D N -0.104 120.211 120.400 -0.142 0.000 2.081 89 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 89 D C 1.951 178.214 176.300 -0.062 0.000 0.986 89 D CA 1.507 55.548 54.000 0.069 0.000 0.837 89 D CB -0.325 40.505 40.800 0.050 0.000 0.985 89 D HN 0.146 nan 8.370 nan 0.000 0.448 90 I N 1.251 121.755 120.570 -0.110 0.000 2.093 90 I HA -0.426 3.744 4.170 -0.000 0.000 0.239 90 I C 1.953 178.004 176.117 -0.111 0.000 1.026 90 I CA 2.283 63.501 61.300 -0.137 0.000 1.295 90 I CB -0.681 37.258 38.000 -0.102 0.000 1.007 90 I HN 0.188 nan 8.210 nan 0.000 0.401 91 N N 0.321 118.975 118.700 -0.077 0.000 2.381 91 N HA -0.189 4.551 4.740 -0.000 0.000 0.182 91 N C 1.700 177.209 175.510 -0.002 0.000 1.025 91 N CA 0.838 53.863 53.050 -0.042 0.000 0.888 91 N CB -0.363 38.097 38.487 -0.043 0.000 0.965 91 N HN 0.334 nan 8.380 nan 0.000 0.438 92 L N 0.165 121.391 121.223 0.005 0.000 2.179 92 L HA 0.298 4.638 4.340 -0.000 0.000 0.208 92 L C 2.315 179.217 176.870 0.052 0.000 1.096 92 L CA 0.999 55.879 54.840 0.067 0.000 0.779 92 L CB -0.764 41.370 42.059 0.126 0.000 0.922 92 L HN 0.259 nan 8.230 nan 0.000 0.443 93 A N -0.537 122.217 122.820 -0.111 0.000 1.908 93 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 93 A C 2.417 179.916 177.584 -0.142 0.000 1.181 93 A CA 2.237 54.059 52.037 -0.359 0.000 0.627 93 A CB -1.055 17.482 19.000 -0.772 0.000 0.818 93 A HN 0.638 nan 8.150 nan 0.000 0.445 94 S N -1.664 114.001 115.700 -0.058 0.000 2.470 94 S HA -0.015 4.455 4.470 -0.000 0.000 0.225 94 S C 1.666 176.359 174.600 0.155 0.000 1.006 94 S CA 0.846 59.076 58.200 0.051 0.000 0.934 94 S CB -0.607 62.611 63.200 0.030 0.000 0.778 94 S HN 0.564 nan 8.310 nan 0.000 0.517 95 F N 2.395 122.361 119.950 0.026 0.000 2.186 95 F HA 0.181 4.708 4.527 -0.000 0.000 0.299 95 F C 1.817 177.670 175.800 0.089 0.000 1.090 95 F CA 0.834 58.858 58.000 0.040 0.000 1.307 95 F CB -0.252 38.749 39.000 0.003 0.000 1.019 95 F HN 0.138 nan 8.300 nan 0.000 0.489 96 I N 0.130 120.799 120.570 0.165 0.000 2.614 96 I HA -0.182 3.988 4.170 -0.000 0.000 0.258 96 I C 2.107 178.413 176.117 0.315 0.000 1.189 96 I CA 1.112 62.494 61.300 0.136 0.000 1.462 96 I CB -0.367 37.811 38.000 0.296 0.000 1.092 96 I HN 0.254 nan 8.210 nan 0.000 0.442 97 E N 0.181 120.588 120.200 0.344 0.000 2.042 97 E HA -0.236 4.114 4.350 -0.000 0.000 0.189 97 E C 1.933 178.680 176.600 0.246 0.000 0.974 97 E CA 0.758 57.417 56.400 0.432 0.000 0.806 97 E CB -0.219 29.691 29.700 0.350 0.000 0.769 97 E HN 0.515 nan 8.360 nan 0.000 0.451 98 Q N 0.971 120.832 119.800 0.102 0.000 2.248 98 Q HA -0.142 4.198 4.340 -0.000 0.000 0.208 98 Q C 2.023 177.999 176.000 -0.039 0.000 0.984 98 Q CA 1.373 57.185 55.803 0.016 0.000 0.875 98 Q CB 0.141 28.869 28.738 -0.016 0.000 0.910 98 Q HN 0.052 nan 8.270 nan 0.000 0.433 99 V N 1.205 121.055 119.914 -0.108 0.000 2.221 99 V HA -0.262 3.858 4.120 -0.000 0.000 0.242 99 V C 2.450 178.662 176.094 0.198 0.000 1.041 99 V CA 1.848 64.135 62.300 -0.022 0.000 0.995 99 V CB -1.434 30.323 31.823 -0.110 0.000 0.635 99 V HN 0.559 nan 8.190 nan 0.000 0.448 100 A N -0.355 122.673 122.820 0.346 0.000 2.067 100 A HA -0.246 4.074 4.320 -0.000 0.000 0.224 100 A C 2.344 180.022 177.584 0.157 0.000 1.172 100 A CA 2.413 54.575 52.037 0.207 0.000 0.662 100 A CB -0.908 18.300 19.000 0.347 0.000 0.814 100 A HN 0.369 nan 8.150 nan 0.000 0.468 101 V N -0.975 119.020 119.914 0.136 0.000 2.307 101 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 101 V C 2.709 178.843 176.094 0.067 0.000 1.045 101 V CA 2.172 64.522 62.300 0.084 0.000 1.024 101 V CB -0.810 31.054 31.823 0.067 0.000 0.651 101 V HN 0.604 nan 8.190 nan 0.000 0.449 102 S N -0.034 115.704 115.700 0.063 0.000 2.389 102 S HA -0.293 4.177 4.470 -0.000 0.000 0.231 102 S C 1.787 176.424 174.600 0.061 0.000 1.052 102 S CA 2.545 60.775 58.200 0.050 0.000 1.053 102 S CB -0.287 62.935 63.200 0.037 0.000 0.886 102 S HN 0.615 nan 8.310 nan 0.000 0.456 103 M N -0.614 119.046 119.600 0.100 0.000 2.615 103 M HA 0.128 4.608 4.480 -0.000 0.000 0.262 103 M C 0.668 177.039 176.300 0.118 0.000 1.198 103 M CA 0.343 55.711 55.300 0.115 0.000 1.165 103 M CB -0.275 32.397 32.600 0.120 0.000 1.310 103 M HN 0.046 nan 8.290 nan 0.000 0.494 104 T N 0.000 114.613 114.554 0.098 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.105 62.100 0.009 0.000 1.349 104 T CB 0.000 68.798 68.868 -0.116 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658