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 3ag3_1_H DATA FIRST_RESID 7 DATA SEQUENCE KIKNYQTAPF DSRFPNQNQT RNcWQNYLDF HRcEKAMTAK GGDVSVcEWY DATA SEQUENCE RRVYKSLcPI SWVSTWDDRR AEGTFPGKI 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.607 176.600 0.012 0.000 0.988 7 K CA 0.000 56.294 56.287 0.012 0.000 0.838 7 K CB 0.000 32.503 32.500 0.006 0.000 1.064 8 I N 0.040 120.618 120.570 0.012 0.000 5.504 8 I HA -0.318 3.852 4.170 -0.000 0.000 0.127 8 I C 0.498 176.646 176.117 0.051 0.000 1.813 8 I CA 0.967 62.271 61.300 0.006 0.000 2.037 8 I CB -0.495 37.482 38.000 -0.038 0.000 3.351 8 I HN 0.511 nan 8.210 nan 0.000 0.169 9 K N 0.825 121.271 120.400 0.076 0.000 2.976 9 K HA 0.445 4.765 4.320 -0.000 0.000 0.335 9 K C 1.110 177.787 176.600 0.128 0.000 0.990 9 K CA 0.743 57.108 56.287 0.130 0.000 1.231 9 K CB 0.134 32.697 32.500 0.105 0.000 1.331 9 K HN 0.215 nan 8.250 nan 0.000 0.556 10 N N -1.229 117.547 118.700 0.127 0.000 2.921 10 N HA -0.240 4.500 4.740 -0.000 0.000 0.248 10 N C -1.495 174.105 175.510 0.150 0.000 1.118 10 N CA 0.526 53.643 53.050 0.111 0.000 0.740 10 N CB -1.923 36.609 38.487 0.075 0.000 1.091 10 N HN 0.510 nan 8.380 nan 0.000 0.553 11 Y N 1.479 121.817 120.300 0.065 0.000 2.810 11 Y HA -0.108 4.442 4.550 -0.000 0.000 0.332 11 Y C 1.779 177.691 175.900 0.020 0.000 1.243 11 Y CA 1.354 59.490 58.100 0.059 0.000 1.537 11 Y CB 0.528 38.991 38.460 0.005 0.000 1.265 11 Y HN 0.182 nan 8.280 nan 0.000 0.572 12 Q N 2.371 121.904 119.800 -0.444 0.000 2.606 12 Q HA 0.132 4.472 4.340 -0.000 0.000 0.215 12 Q C 0.067 175.744 176.000 -0.538 0.000 0.908 12 Q CA 0.735 56.355 55.803 -0.305 0.000 0.908 12 Q CB 1.025 29.656 28.738 -0.178 0.000 1.120 12 Q HN 0.695 nan 8.270 nan 0.000 0.628 13 T N -1.146 112.955 114.554 -0.756 0.000 2.787 13 T HA 0.597 4.947 4.350 -0.000 0.000 0.297 13 T C -1.734 172.575 174.700 -0.651 0.000 1.221 13 T CA -0.331 61.407 62.100 -0.603 0.000 1.006 13 T CB 1.466 70.207 68.868 -0.211 0.000 1.328 13 T HN 0.212 nan 8.240 nan 0.000 0.509 14 A N 3.606 126.291 122.820 -0.225 0.000 2.524 14 A HA 0.526 4.846 4.320 -0.000 0.000 0.250 14 A C -1.850 175.749 177.584 0.026 0.000 1.078 14 A CA -0.617 51.390 52.037 -0.051 0.000 0.761 14 A CB -0.634 18.393 19.000 0.045 0.000 1.012 14 A HN 0.654 nan 8.150 nan 0.000 0.500 15 P HA 0.222 nan 4.420 nan 0.000 0.276 15 P C 0.001 177.444 177.300 0.239 0.000 1.261 15 P CA -0.538 62.679 63.100 0.195 0.000 0.800 15 P CB 0.361 32.220 31.700 0.265 0.000 1.066 16 F N 1.165 121.184 119.950 0.116 0.000 2.635 16 F HA -0.007 4.520 4.527 -0.000 0.000 0.379 16 F C 0.349 176.250 175.800 0.168 0.000 1.094 16 F CA 0.726 58.802 58.000 0.126 0.000 1.300 16 F CB 0.180 39.234 39.000 0.090 0.000 1.035 16 F HN 0.165 nan 8.300 nan 0.000 0.581 17 D N 3.995 123.945 120.400 -0.749 0.000 2.549 17 D HA 0.126 4.766 4.640 -0.000 0.000 0.251 17 D C 0.494 176.281 176.300 -0.856 0.000 1.153 17 D CA -0.058 53.672 54.000 -0.450 0.000 0.861 17 D CB 1.799 42.635 40.800 0.061 0.000 1.207 17 D HN 0.585 nan 8.370 nan 0.000 0.543 18 S N 3.586 118.885 115.700 -0.669 0.000 2.474 18 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 18 S C 1.564 175.987 174.600 -0.295 0.000 0.997 18 S CA 0.385 58.352 58.200 -0.389 0.000 0.949 18 S CB -0.070 63.130 63.200 -0.001 0.000 0.766 18 S HN 0.503 nan 8.310 nan 0.000 0.517 19 R N 0.166 120.412 120.500 -0.424 0.000 2.193 19 R HA 0.092 4.432 4.340 -0.000 0.000 0.229 19 R C -0.292 175.516 176.300 -0.820 0.000 1.110 19 R CA 0.963 56.646 56.100 -0.694 0.000 0.988 19 R CB -0.246 29.387 30.300 -1.112 0.000 0.871 19 R HN 0.537 nan 8.270 nan 0.000 0.458 20 F N 0.162 120.065 119.950 -0.079 0.000 2.710 20 F HA 0.288 4.815 4.527 -0.000 0.000 0.345 20 F C -1.822 173.958 175.800 -0.034 0.000 1.362 20 F CA -1.905 56.084 58.000 -0.018 0.000 1.175 20 F CB 1.828 40.838 39.000 0.017 0.000 1.561 20 F HN -0.158 nan 8.300 nan 0.000 0.593 21 P HA 0.071 nan 4.420 nan 0.000 0.251 21 P C -0.177 177.281 177.300 0.263 0.000 1.223 21 P CA 0.629 63.887 63.100 0.263 0.000 0.796 21 P CB 0.556 32.426 31.700 0.283 0.000 1.068 22 N N -0.481 118.340 118.700 0.202 0.000 2.725 22 N HA 0.165 4.905 4.740 -0.000 0.000 0.312 22 N C 1.273 176.869 175.510 0.143 0.000 1.295 22 N CA -0.578 52.568 53.050 0.160 0.000 0.914 22 N CB 0.461 39.027 38.487 0.132 0.000 1.177 22 N HN -0.117 nan 8.380 nan 0.000 0.601 23 Q N -0.035 119.832 119.800 0.111 0.000 2.123 23 Q HA -0.017 4.323 4.340 -0.000 0.000 0.199 23 Q C -0.106 175.948 176.000 0.091 0.000 0.966 23 Q CA 0.868 56.726 55.803 0.091 0.000 0.845 23 Q CB -0.114 28.666 28.738 0.071 0.000 0.907 23 Q HN 0.365 nan 8.270 nan 0.000 0.439 24 N N 1.291 120.049 118.700 0.098 0.000 2.405 24 N HA -0.040 4.700 4.740 -0.000 0.000 0.260 24 N C -0.099 175.477 175.510 0.109 0.000 1.152 24 N CA 0.370 53.480 53.050 0.100 0.000 0.948 24 N CB 0.772 39.318 38.487 0.097 0.000 1.111 24 N HN 0.009 nan 8.380 nan 0.000 0.485 25 Q N 2.162 122.017 119.800 0.093 0.000 2.188 25 Q HA 0.108 4.448 4.340 -0.000 0.000 0.212 25 Q C 0.821 176.863 176.000 0.071 0.000 0.846 25 Q CA 0.036 55.874 55.803 0.059 0.000 0.989 25 Q CB 0.237 29.002 28.738 0.045 0.000 1.114 25 Q HN 0.617 nan 8.270 nan 0.000 0.488 26 T N 0.696 115.344 114.554 0.156 0.000 2.720 26 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 26 T C 1.847 176.687 174.700 0.235 0.000 1.037 26 T CA 1.596 63.882 62.100 0.310 0.000 1.144 26 T CB 0.063 69.085 68.868 0.257 0.000 0.864 26 T HN 0.216 nan 8.240 nan 0.000 0.444 27 R N 1.321 121.864 120.500 0.072 0.000 2.148 27 R HA 0.025 4.365 4.340 -0.000 0.000 0.223 27 R C 2.281 178.364 176.300 -0.361 0.000 1.088 27 R CA 0.989 57.109 56.100 0.033 0.000 0.985 27 R CB -0.360 30.011 30.300 0.117 0.000 0.880 27 R HN 0.199 nan 8.270 nan 0.000 0.451 28 N N 0.100 118.338 118.700 -0.770 0.000 2.084 28 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 28 N C 1.782 177.188 175.510 -0.173 0.000 1.030 28 N CA 1.533 54.026 53.050 -0.929 0.000 0.849 28 N CB -0.763 37.360 38.487 -0.607 0.000 1.012 28 N HN 0.379 nan 8.380 nan 0.000 0.423 29 c N 0.723 119.364 118.600 0.069 0.000 2.393 29 c HA -0.116 4.454 4.570 -0.000 0.000 0.276 29 c C 2.609 176.971 174.090 0.452 0.000 1.215 29 c CA 1.182 57.700 56.329 0.316 0.000 1.743 29 c CB -1.868 40.881 42.510 0.397 0.000 2.044 29 c HN 0.687 nan 8.230 nan 0.000 0.464 30 W N 0.910 122.346 121.300 0.228 0.000 2.358 30 W HA -0.168 4.492 4.660 -0.000 0.000 0.303 30 W C 2.368 178.921 176.519 0.057 0.000 1.208 30 W CA 1.802 59.200 57.345 0.089 0.000 1.274 30 W CB -0.661 28.799 29.460 -0.001 0.000 1.138 30 W HN 0.502 nan 8.180 nan 0.000 0.515 31 Q N 1.092 120.934 119.800 0.070 0.000 2.124 31 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 31 Q C 1.825 177.807 176.000 -0.030 0.000 0.977 31 Q CA 2.003 57.788 55.803 -0.030 0.000 0.850 31 Q CB -0.885 27.972 28.738 0.199 0.000 0.901 31 Q HN 0.236 nan 8.270 nan 0.000 0.429 32 N N -1.036 117.729 118.700 0.109 0.000 2.354 32 N HA -0.126 4.614 4.740 -0.000 0.000 0.179 32 N C 1.410 177.028 175.510 0.180 0.000 1.021 32 N CA 0.878 54.045 53.050 0.194 0.000 0.887 32 N CB -0.180 38.494 38.487 0.312 0.000 0.974 32 N HN 0.334 nan 8.380 nan 0.000 0.437 33 Y N 2.201 122.484 120.300 -0.030 0.000 2.145 33 Y HA -0.092 4.458 4.550 -0.000 0.000 0.286 33 Y C 2.318 178.083 175.900 -0.224 0.000 1.145 33 Y CA 1.282 59.217 58.100 -0.274 0.000 1.148 33 Y CB -0.405 37.921 38.460 -0.223 0.000 0.981 33 Y HN -0.077 nan 8.280 nan 0.000 0.507 34 L N -0.115 120.941 121.223 -0.278 0.000 1.989 34 L HA -0.293 4.047 4.340 -0.000 0.000 0.211 34 L C 2.196 178.867 176.870 -0.332 0.000 1.071 34 L CA 1.771 56.375 54.840 -0.392 0.000 0.749 34 L CB -0.735 40.993 42.059 -0.552 0.000 0.890 34 L HN 0.232 nan 8.230 nan 0.000 0.431 35 D N -0.355 119.834 120.400 -0.352 0.000 2.133 35 D HA -0.252 4.388 4.640 -0.000 0.000 0.195 35 D C 1.864 177.894 176.300 -0.451 0.000 0.997 35 D CA 1.317 54.986 54.000 -0.553 0.000 0.840 35 D CB -0.346 39.820 40.800 -1.057 0.000 0.947 35 D HN 0.208 nan 8.370 nan 0.000 0.452 36 F N 1.098 120.836 119.950 -0.353 0.000 2.069 36 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 36 F C 2.311 177.889 175.800 -0.370 0.000 1.113 36 F CA 1.837 59.703 58.000 -0.223 0.000 1.214 36 F CB -0.549 38.356 39.000 -0.159 0.000 0.978 36 F HN 0.065 nan 8.300 nan 0.000 0.474 37 H N -0.962 117.796 119.070 -0.520 0.000 2.462 37 H HA 0.058 4.614 4.556 -0.000 0.000 0.292 37 H C 2.333 177.387 175.328 -0.456 0.000 1.049 37 H CA 1.201 56.884 56.048 -0.609 0.000 1.334 37 H CB -0.041 29.358 29.762 -0.606 0.000 1.404 37 H HN 0.178 nan 8.280 nan 0.000 0.544 38 R N -0.520 119.812 120.500 -0.280 0.000 2.066 38 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 38 R C 2.538 178.715 176.300 -0.206 0.000 1.131 38 R CA 1.334 57.309 56.100 -0.208 0.000 0.955 38 R CB -0.633 29.551 30.300 -0.193 0.000 0.851 38 R HN 0.368 nan 8.270 nan 0.000 0.432 39 c N 1.079 119.537 118.600 -0.236 0.000 2.432 39 c HA -0.108 4.462 4.570 -0.000 0.000 0.277 39 c C 2.599 176.555 174.090 -0.224 0.000 1.249 39 c CA 1.258 57.491 56.329 -0.159 0.000 1.725 39 c CB -0.733 41.757 42.510 -0.034 0.000 2.028 39 c HN 0.580 nan 8.230 nan 0.000 0.477 40 E N 0.389 120.330 120.200 -0.431 0.000 2.110 40 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 40 E C 2.279 178.737 176.600 -0.238 0.000 0.988 40 E CA 1.280 57.430 56.400 -0.417 0.000 0.804 40 E CB -0.323 28.928 29.700 -0.747 0.000 0.745 40 E HN 0.665 nan 8.360 nan 0.000 0.458 41 K N 0.218 120.489 120.400 -0.214 0.000 1.985 41 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 41 K C 2.191 178.730 176.600 -0.101 0.000 1.047 41 K CA 1.201 57.408 56.287 -0.133 0.000 0.932 41 K CB -0.326 32.102 32.500 -0.121 0.000 0.716 41 K HN 0.194 nan 8.250 nan 0.000 0.439 42 A N 1.600 124.362 122.820 -0.097 0.000 1.903 42 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 42 A C 2.132 179.682 177.584 -0.056 0.000 1.191 42 A CA 2.165 54.161 52.037 -0.067 0.000 0.638 42 A CB -0.500 18.465 19.000 -0.057 0.000 0.823 42 A HN 0.295 nan 8.150 nan 0.000 0.451 43 M N -0.814 118.746 119.600 -0.066 0.000 2.074 43 M HA -0.089 4.391 4.480 -0.000 0.000 0.259 43 M C 2.300 178.572 176.300 -0.047 0.000 1.079 43 M CA 2.244 57.514 55.300 -0.050 0.000 1.119 43 M CB -2.318 30.251 32.600 -0.052 0.000 1.297 43 M HN 0.447 nan 8.290 nan 0.000 0.416 44 T N 1.711 116.230 114.554 -0.058 0.000 2.649 44 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 44 T C 1.818 176.497 174.700 -0.035 0.000 1.036 44 T CA 2.127 64.200 62.100 -0.044 0.000 1.157 44 T CB -0.726 68.112 68.868 -0.050 0.000 0.861 44 T HN 0.498 nan 8.240 nan 0.000 0.445 45 A N 2.414 125.210 122.820 -0.040 0.000 1.873 45 A HA -0.142 4.178 4.320 -0.000 0.000 0.211 45 A C 1.918 179.487 177.584 -0.025 0.000 1.218 45 A CA 1.358 53.376 52.037 -0.031 0.000 0.659 45 A CB -0.533 18.446 19.000 -0.034 0.000 0.853 45 A HN 0.333 nan 8.150 nan 0.000 0.466 46 K N 0.490 120.875 120.400 -0.025 0.000 2.703 46 K HA -0.024 4.296 4.320 -0.000 0.000 0.197 46 K C 0.885 177.476 176.600 -0.016 0.000 1.016 46 K CA 0.723 56.999 56.287 -0.019 0.000 0.981 46 K CB -1.735 30.754 32.500 -0.018 0.000 0.805 46 K HN 0.994 nan 8.250 nan 0.000 0.490 47 G N 1.252 110.042 108.800 -0.016 0.000 2.334 47 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.279 47 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.279 47 G C 0.458 175.352 174.900 -0.011 0.000 0.918 47 G CA 0.420 45.512 45.100 -0.013 0.000 1.314 47 G HN 0.537 nan 8.290 nan 0.000 0.463 48 G N -0.439 108.353 108.800 -0.013 0.000 3.122 48 G HA2 0.665 4.625 3.960 -0.000 0.000 0.180 48 G HA3 0.665 4.625 3.960 -0.000 0.000 0.180 48 G C -0.953 173.941 174.900 -0.009 0.000 1.279 48 G CA 0.246 45.340 45.100 -0.010 0.000 0.987 48 G HN 0.568 nan 8.290 nan 0.000 0.589 49 D N -1.591 118.805 120.400 -0.006 0.000 2.757 49 D HA 0.394 5.034 4.640 -0.000 0.000 0.249 49 D C 1.135 177.437 176.300 0.003 0.000 1.168 49 D CA -0.622 53.377 54.000 -0.001 0.000 0.870 49 D CB 2.133 42.935 40.800 0.004 0.000 1.411 49 D HN 0.051 nan 8.370 nan 0.000 0.525 50 V N 3.020 122.936 119.914 0.003 0.000 2.469 50 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 50 V C 2.501 178.628 176.094 0.055 0.000 1.064 50 V CA 2.089 64.395 62.300 0.010 0.000 1.066 50 V CB -0.985 30.846 31.823 0.013 0.000 0.667 50 V HN 0.801 nan 8.190 nan 0.000 0.461 51 S N 1.607 117.335 115.700 0.046 0.000 2.432 51 S HA -0.274 4.196 4.470 -0.000 0.000 0.243 51 S C 1.910 176.542 174.600 0.053 0.000 1.069 51 S CA 2.240 60.469 58.200 0.047 0.000 1.047 51 S CB -1.113 62.103 63.200 0.027 0.000 0.854 51 S HN 0.787 nan 8.310 nan 0.000 0.474 52 V N -1.243 118.699 119.914 0.046 0.000 3.217 52 V HA 0.082 4.202 4.120 -0.000 0.000 0.264 52 V C 2.213 178.354 176.094 0.078 0.000 1.135 52 V CA 0.910 63.236 62.300 0.044 0.000 1.142 52 V CB -1.647 30.195 31.823 0.032 0.000 0.754 52 V HN 0.699 nan 8.190 nan 0.000 0.484 53 c N 0.050 118.728 118.600 0.129 0.000 2.618 53 c HA 0.150 4.720 4.570 -0.000 0.000 0.264 53 c C 2.464 176.753 174.090 0.331 0.000 1.334 53 c CA 0.529 57.016 56.329 0.263 0.000 1.731 53 c CB -0.583 42.035 42.510 0.179 0.000 1.852 53 c HN 0.684 nan 8.230 nan 0.000 0.566 54 E N 1.137 121.445 120.200 0.180 0.000 2.108 54 E HA -0.255 4.095 4.350 -0.000 0.000 0.203 54 E C 1.914 178.510 176.600 -0.007 0.000 1.022 54 E CA 1.708 58.148 56.400 0.067 0.000 0.823 54 E CB -0.422 29.290 29.700 0.020 0.000 0.744 54 E HN 0.773 nan 8.360 nan 0.000 0.456 55 W N 0.090 121.268 121.300 -0.203 0.000 2.335 55 W HA -0.282 4.378 4.660 -0.000 0.000 0.311 55 W C 1.570 177.979 176.519 -0.184 0.000 1.213 55 W CA 1.795 58.984 57.345 -0.261 0.000 1.274 55 W CB -0.663 28.583 29.460 -0.356 0.000 1.148 55 W HN 0.236 nan 8.180 nan 0.000 0.498 56 Y N 0.091 120.488 120.300 0.161 0.000 2.242 56 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 56 Y C 2.884 178.748 175.900 -0.060 0.000 1.137 56 Y CA 1.667 59.833 58.100 0.110 0.000 1.181 56 Y CB -0.844 37.803 38.460 0.311 0.000 0.989 56 Y HN -0.129 nan 8.280 nan 0.000 0.527 57 R N 0.412 120.852 120.500 -0.100 0.000 2.081 57 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 57 R C 2.248 178.085 176.300 -0.772 0.000 1.131 57 R CA 1.160 56.816 56.100 -0.740 0.000 0.960 57 R CB 0.045 29.797 30.300 -0.913 0.000 0.856 57 R HN 0.150 nan 8.270 nan 0.000 0.436 58 R N -0.085 120.007 120.500 -0.680 0.000 2.075 58 R HA -0.046 4.295 4.340 -0.000 0.000 0.232 58 R C 2.268 178.155 176.300 -0.688 0.000 1.126 58 R CA 0.923 56.501 56.100 -0.871 0.000 0.963 58 R CB -0.852 28.585 30.300 -1.439 0.000 0.858 58 R HN 0.157 nan 8.270 nan 0.000 0.435 59 V N 1.305 120.860 119.914 -0.598 0.000 2.295 59 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 59 V C 2.291 178.345 176.094 -0.066 0.000 1.049 59 V CA 2.075 64.202 62.300 -0.288 0.000 1.024 59 V CB -0.734 30.904 31.823 -0.308 0.000 0.648 59 V HN 0.347 nan 8.190 nan 0.000 0.447 60 Y N 0.468 120.732 120.300 -0.059 0.000 2.337 60 Y HA 0.029 4.579 4.550 -0.000 0.000 0.293 60 Y C 2.228 178.149 175.900 0.034 0.000 1.123 60 Y CA 0.920 59.061 58.100 0.068 0.000 1.201 60 Y CB -0.626 37.954 38.460 0.199 0.000 1.011 60 Y HN 0.001 nan 8.280 nan 0.000 0.545 61 K N 0.682 120.671 120.400 -0.686 0.000 2.063 61 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 61 K C 2.238 178.733 176.600 -0.176 0.000 1.048 61 K CA 1.507 57.519 56.287 -0.457 0.000 0.928 61 K CB -0.429 31.730 32.500 -0.568 0.000 0.713 61 K HN 0.402 nan 8.250 nan 0.000 0.442 62 S N 1.284 116.906 115.700 -0.130 0.000 2.382 62 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 62 S C 2.027 176.611 174.600 -0.026 0.000 1.027 62 S CA 0.972 59.151 58.200 -0.035 0.000 0.991 62 S CB -0.045 63.187 63.200 0.052 0.000 0.823 62 S HN 0.201 nan 8.310 nan 0.000 0.469 63 L N 0.098 121.325 121.223 0.007 0.000 2.253 63 L HA 0.150 4.490 4.340 -0.000 0.000 0.205 63 L C 0.491 177.337 176.870 -0.040 0.000 1.078 63 L CA 0.022 54.865 54.840 0.004 0.000 0.805 63 L CB -0.165 41.927 42.059 0.054 0.000 0.963 63 L HN 0.251 nan 8.230 nan 0.000 0.459 64 c N 0.944 119.567 118.600 0.039 0.000 2.452 64 c HA 0.342 4.912 4.570 -0.000 0.000 0.379 64 c C -1.816 172.138 174.090 -0.226 0.000 1.275 64 c CA -1.398 54.907 56.329 -0.040 0.000 2.056 64 c CB 0.280 42.941 42.510 0.252 0.000 2.506 64 c HN 0.068 nan 8.230 nan 0.000 0.560 65 P HA 0.078 nan 4.420 nan 0.000 0.264 65 P C 0.879 178.011 177.300 -0.279 0.000 1.183 65 P CA 0.386 63.159 63.100 -0.545 0.000 0.763 65 P CB 0.354 31.392 31.700 -1.104 0.000 0.807 66 I N 1.564 122.040 120.570 -0.156 0.000 2.248 66 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 66 I C 2.109 178.202 176.117 -0.039 0.000 1.107 66 I CA 2.139 63.405 61.300 -0.057 0.000 1.373 66 I CB -0.505 37.470 38.000 -0.041 0.000 1.055 66 I HN 0.428 nan 8.210 nan 0.000 0.418 67 S N -0.349 115.320 115.700 -0.051 0.000 2.406 67 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 67 S C 1.640 176.246 174.600 0.009 0.000 1.020 67 S CA 0.380 58.584 58.200 0.007 0.000 0.965 67 S CB -0.636 62.590 63.200 0.043 0.000 0.798 67 S HN 0.443 nan 8.310 nan 0.000 0.488 68 W N 1.926 122.980 121.300 -0.410 0.000 2.354 68 W HA 0.086 4.746 4.660 -0.000 0.000 0.315 68 W C 2.618 178.564 176.519 -0.956 0.000 1.206 68 W CA -0.049 56.760 57.345 -0.894 0.000 1.290 68 W CB -1.286 27.563 29.460 -1.018 0.000 1.152 68 W HN 0.130 nan 8.180 nan 0.000 0.489 69 V N -0.022 119.759 119.914 -0.222 0.000 2.287 69 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 69 V C 2.471 178.632 176.094 0.111 0.000 1.053 69 V CA 2.343 64.673 62.300 0.049 0.000 1.027 69 V CB -1.416 30.582 31.823 0.291 0.000 0.646 69 V HN 0.286 nan 8.190 nan 0.000 0.447 70 S N -0.777 114.959 115.700 0.060 0.000 2.383 70 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 70 S C 2.035 176.679 174.600 0.072 0.000 1.026 70 S CA 2.202 60.452 58.200 0.083 0.000 0.981 70 S CB -0.379 62.854 63.200 0.055 0.000 0.818 70 S HN 0.669 nan 8.310 nan 0.000 0.472 71 T N 0.916 115.467 114.554 -0.004 0.000 2.777 71 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 71 T C 1.292 176.111 174.700 0.198 0.000 1.040 71 T CA 1.230 63.347 62.100 0.028 0.000 1.141 71 T CB -0.346 68.461 68.868 -0.102 0.000 0.868 71 T HN 0.534 nan 8.240 nan 0.000 0.444 72 W N 1.998 123.340 121.300 0.069 0.000 2.388 72 W HA 0.026 4.686 4.660 -0.000 0.000 0.294 72 W C 1.921 178.493 176.519 0.090 0.000 1.212 72 W CA 0.173 57.595 57.345 0.128 0.000 1.271 72 W CB -1.072 28.315 29.460 -0.121 0.000 1.126 72 W HN 0.310 nan 8.180 nan 0.000 0.535 73 D N 0.126 120.721 120.400 0.324 0.000 2.117 73 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 73 D C 1.523 177.899 176.300 0.126 0.000 0.987 73 D CA 1.572 55.680 54.000 0.179 0.000 0.829 73 D CB -0.567 40.352 40.800 0.198 0.000 0.961 73 D HN 0.072 nan 8.370 nan 0.000 0.460 74 D N 0.379 120.863 120.400 0.140 0.000 2.117 74 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 74 D C 2.141 178.512 176.300 0.118 0.000 0.987 74 D CA 0.756 54.821 54.000 0.109 0.000 0.829 74 D CB -0.141 40.715 40.800 0.094 0.000 0.961 74 D HN 0.209 nan 8.370 nan 0.000 0.460 75 R N 0.198 120.808 120.500 0.183 0.000 2.115 75 R HA 0.102 4.442 4.340 -0.000 0.000 0.226 75 R C 2.409 178.822 176.300 0.188 0.000 1.100 75 R CA 0.507 56.731 56.100 0.207 0.000 0.980 75 R CB 0.063 30.550 30.300 0.312 0.000 0.875 75 R HN 0.139 nan 8.270 nan 0.000 0.445 76 R N 0.439 121.013 120.500 0.122 0.000 2.083 76 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 76 R C 2.317 178.623 176.300 0.010 0.000 1.137 76 R CA 1.535 57.626 56.100 -0.015 0.000 0.951 76 R CB -0.417 29.722 30.300 -0.267 0.000 0.851 76 R HN 0.187 nan 8.270 nan 0.000 0.434 77 A N 1.015 123.849 122.820 0.022 0.000 1.972 77 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 77 A C 1.984 179.590 177.584 0.036 0.000 1.169 77 A CA 1.445 53.497 52.037 0.026 0.000 0.635 77 A CB -0.338 18.683 19.000 0.035 0.000 0.810 77 A HN 0.412 nan 8.150 nan 0.000 0.446 78 E N -1.311 118.921 120.200 0.055 0.000 2.299 78 E HA 0.165 4.515 4.350 -0.000 0.000 0.193 78 E C 1.124 177.756 176.600 0.053 0.000 0.998 78 E CA 0.612 57.044 56.400 0.053 0.000 0.851 78 E CB -0.151 29.587 29.700 0.063 0.000 0.795 78 E HN 0.721 nan 8.360 nan 0.000 0.492 79 G N 0.933 109.772 108.800 0.064 0.000 2.137 79 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.237 79 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.237 79 G C 0.637 175.586 174.900 0.081 0.000 1.002 79 G CA 0.740 45.878 45.100 0.064 0.000 0.702 79 G HN 0.405 nan 8.290 nan 0.000 0.515 80 T N -2.523 112.096 114.554 0.109 0.000 3.252 80 T HA 0.521 4.871 4.350 -0.000 0.000 0.286 80 T C 0.347 175.129 174.700 0.138 0.000 1.013 80 T CA -0.289 61.867 62.100 0.094 0.000 0.914 80 T CB 0.122 69.033 68.868 0.071 0.000 1.131 80 T HN 0.773 nan 8.240 nan 0.000 0.529 81 F N 4.772 124.741 119.950 0.033 0.000 2.467 81 F HA 0.412 4.939 4.527 -0.000 0.000 0.362 81 F C -1.183 174.637 175.800 0.032 0.000 1.090 81 F CA -2.107 55.918 58.000 0.042 0.000 1.202 81 F CB 1.385 40.399 39.000 0.023 0.000 1.113 81 F HN -0.055 nan 8.300 nan 0.000 0.541 82 P HA 0.160 nan 4.420 nan 0.000 0.251 82 P C 0.406 177.516 177.300 -0.317 0.000 1.223 82 P CA 0.240 63.145 63.100 -0.325 0.000 0.796 82 P CB 0.185 31.727 31.700 -0.262 0.000 1.068 83 G N 0.699 109.135 108.800 -0.606 0.000 2.537 83 G HA2 0.254 4.214 3.960 -0.000 0.000 0.273 83 G HA3 0.254 4.214 3.960 -0.000 0.000 0.273 83 G C -0.772 174.168 174.900 0.066 0.000 1.189 83 G CA -0.509 44.508 45.100 -0.139 0.000 0.881 83 G HN 0.087 nan 8.290 nan 0.000 0.535 84 K N 0.803 121.232 120.400 0.048 0.000 2.276 84 K HA 0.465 4.785 4.320 -0.000 0.000 0.285 84 K C -0.294 176.319 176.600 0.021 0.000 1.062 84 K CA -0.322 55.991 56.287 0.043 0.000 0.918 84 K CB 0.344 32.850 32.500 0.010 0.000 1.055 84 K HN 0.366 nan 8.250 nan 0.000 0.477 85 I N 0.000 120.584 120.570 0.023 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.268 61.300 -0.053 0.000 1.566 85 I CB 0.000 37.935 38.000 -0.108 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494