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 2chb_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.699 174.700 -0.001 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 2 P HA 0.347 nan 4.420 nan 0.000 0.268 2 P C -0.247 177.053 177.300 0.001 0.000 1.205 2 P CA 0.082 63.182 63.100 0.000 0.000 0.771 2 P CB 0.886 32.592 31.700 0.010 0.000 0.858 3 Q N 1.096 120.893 119.800 -0.004 0.000 2.408 3 Q HA 0.039 4.378 4.340 -0.001 0.000 0.205 3 Q C 0.182 176.179 176.000 -0.006 0.000 0.919 3 Q CA 0.614 56.415 55.803 -0.004 0.000 0.932 3 Q CB 0.228 28.962 28.738 -0.006 0.000 1.058 3 Q HN 0.704 nan 8.270 nan 0.000 0.517 4 N N -1.961 116.735 118.700 -0.007 0.000 3.020 4 N HA 0.123 4.862 4.740 -0.001 0.000 0.248 4 N C 0.089 175.590 175.510 -0.014 0.000 1.480 4 N CA -0.659 52.384 53.050 -0.011 0.000 0.874 4 N CB 0.124 38.602 38.487 -0.014 0.000 1.433 4 N HN -0.135 nan 8.380 nan 0.000 0.530 5 I N -0.425 120.132 120.570 -0.022 0.000 2.286 5 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 5 I C 1.056 177.151 176.117 -0.035 0.000 1.115 5 I CA 1.613 62.893 61.300 -0.033 0.000 1.392 5 I CB -0.115 37.858 38.000 -0.045 0.000 1.065 5 I HN 0.705 nan 8.210 nan 0.000 0.418 6 T N 0.405 114.939 114.554 -0.032 0.000 2.674 6 T HA -0.207 4.142 4.350 -0.001 0.000 0.265 6 T C 1.597 176.283 174.700 -0.024 0.000 1.039 6 T CA 1.726 63.806 62.100 -0.033 0.000 1.150 6 T CB -0.321 68.528 68.868 -0.031 0.000 0.864 6 T HN 0.440 nan 8.240 nan 0.000 0.427 7 D N 0.698 121.087 120.400 -0.018 0.000 2.144 7 D HA -0.046 4.594 4.640 -0.001 0.000 0.199 7 D C 2.167 178.464 176.300 -0.004 0.000 0.984 7 D CA 0.748 54.739 54.000 -0.014 0.000 0.834 7 D CB -0.116 40.676 40.800 -0.013 0.000 0.955 7 D HN 0.251 nan 8.370 nan 0.000 0.465 8 L N 0.438 121.666 121.223 0.009 0.000 1.994 8 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 8 L C 2.770 179.697 176.870 0.094 0.000 1.071 8 L CA 1.167 56.037 54.840 0.050 0.000 0.745 8 L CB -0.230 41.851 42.059 0.036 0.000 0.892 8 L HN 0.132 nan 8.230 nan 0.000 0.431 9 c N -0.163 118.454 118.600 0.028 0.000 2.413 9 c HA -0.165 4.404 4.570 -0.001 0.000 0.276 9 c C 2.964 177.081 174.090 0.046 0.000 1.248 9 c CA 0.870 57.204 56.329 0.008 0.000 1.742 9 c CB -1.000 41.471 42.510 -0.065 0.000 2.017 9 c HN 0.664 nan 8.230 nan 0.000 0.481 10 A N -0.570 122.255 122.820 0.008 0.000 2.216 10 A HA -0.108 4.211 4.320 -0.001 0.000 0.214 10 A C 1.852 179.400 177.584 -0.058 0.000 1.160 10 A CA 1.189 53.217 52.037 -0.015 0.000 0.725 10 A CB -0.547 18.439 19.000 -0.024 0.000 0.784 10 A HN 0.807 nan 8.150 nan 0.000 0.472 11 E N -1.715 118.435 120.200 -0.083 0.000 2.489 11 E HA 0.083 4.432 4.350 -0.001 0.000 0.193 11 E C -0.917 175.319 176.600 -0.607 0.000 1.057 11 E CA 0.028 56.241 56.400 -0.310 0.000 0.866 11 E CB 0.114 29.599 29.700 -0.359 0.000 0.916 11 E HN 0.758 nan 8.360 nan 0.000 0.500 12 Y N -0.997 119.245 120.300 -0.097 0.000 2.570 12 Y HA 0.326 4.877 4.550 0.002 0.000 0.345 12 Y C 0.045 175.911 175.900 -0.057 0.000 1.014 12 Y CA -1.007 57.056 58.100 -0.062 0.000 1.063 12 Y CB 1.082 39.593 38.460 0.084 0.000 1.272 12 Y HN -0.103 nan 8.280 nan 0.000 0.477 13 H N 0.257 119.485 119.070 0.263 0.000 2.505 13 H HA 0.239 4.794 4.556 -0.001 0.000 0.351 13 H C -0.322 175.151 175.328 0.243 0.000 1.151 13 H CA -0.243 55.915 56.048 0.184 0.000 1.339 13 H CB 0.433 30.280 29.762 0.142 0.000 1.483 13 H HN 0.716 nan 8.280 nan 0.000 0.558 14 N N -0.145 118.740 118.700 0.309 0.000 2.754 14 N HA -0.191 4.549 4.740 -0.001 0.000 0.248 14 N C -1.005 174.628 175.510 0.205 0.000 1.093 14 N CA 0.673 53.867 53.050 0.240 0.000 0.699 14 N CB -0.940 37.712 38.487 0.276 0.000 1.016 14 N HN 0.655 nan 8.380 nan 0.000 0.552 15 T N -2.325 112.286 114.554 0.095 0.000 2.924 15 T HA 0.675 5.024 4.350 -0.001 0.000 0.291 15 T C -0.578 174.089 174.700 -0.054 0.000 1.045 15 T CA -0.877 61.187 62.100 -0.060 0.000 1.015 15 T CB 2.826 71.585 68.868 -0.182 0.000 1.103 15 T HN 0.318 nan 8.240 nan 0.000 0.496 16 Q N 0.825 120.572 119.800 -0.089 0.000 2.482 16 Q HA 0.625 4.964 4.340 -0.001 0.000 0.286 16 Q C -1.732 174.212 176.000 -0.093 0.000 1.007 16 Q CA -1.221 54.529 55.803 -0.089 0.000 0.801 16 Q CB 1.642 30.318 28.738 -0.103 0.000 1.455 16 Q HN 0.590 nan 8.270 nan 0.000 0.398 17 I N 1.927 122.421 120.570 -0.126 0.000 2.392 17 I HA 0.388 4.557 4.170 -0.001 0.000 0.295 17 I C -0.351 175.653 176.117 -0.188 0.000 0.985 17 I CA -0.495 60.740 61.300 -0.108 0.000 1.221 17 I CB 1.294 39.240 38.000 -0.090 0.000 1.366 17 I HN 0.686 nan 8.210 nan 0.000 0.467 18 H N 3.827 122.852 119.070 -0.075 0.000 2.529 18 H HA 0.336 4.892 4.556 -0.001 0.000 0.348 18 H C -0.664 174.590 175.328 -0.123 0.000 1.079 18 H CA -0.359 55.651 56.048 -0.064 0.000 1.198 18 H CB 2.100 31.831 29.762 -0.052 0.000 1.521 18 H HN 0.407 nan 8.280 nan 0.000 0.514 19 T N 5.484 120.035 114.554 -0.006 0.000 2.801 19 T HA 0.206 4.555 4.350 -0.001 0.000 0.306 19 T C 1.423 176.076 174.700 -0.078 0.000 1.020 19 T CA -0.378 61.690 62.100 -0.053 0.000 0.948 19 T CB 0.546 69.387 68.868 -0.044 0.000 0.962 19 T HN 0.374 nan 8.240 nan 0.000 0.465 20 L N 2.231 123.355 121.223 -0.166 0.000 2.349 20 L HA 0.325 4.665 4.340 -0.001 0.000 0.200 20 L C 1.225 178.012 176.870 -0.139 0.000 1.064 20 L CA -0.084 54.606 54.840 -0.250 0.000 0.821 20 L CB -0.208 41.463 42.059 -0.647 0.000 1.027 20 L HN 0.573 nan 8.230 nan 0.000 0.476 21 N N 1.593 120.232 118.700 -0.101 0.000 2.725 21 N HA -0.207 4.532 4.740 -0.001 0.000 0.251 21 N C -0.704 174.811 175.510 0.008 0.000 1.031 21 N CA 1.118 54.149 53.050 -0.032 0.000 0.720 21 N CB -0.776 37.699 38.487 -0.020 0.000 0.930 21 N HN 0.458 nan 8.380 nan 0.000 0.543 22 D N -0.365 120.058 120.400 0.037 0.000 2.615 22 D HA 0.309 4.948 4.640 -0.001 0.000 0.267 22 D C -0.820 175.658 176.300 0.297 0.000 1.236 22 D CA -0.685 53.405 54.000 0.150 0.000 0.839 22 D CB 1.100 42.004 40.800 0.172 0.000 1.380 22 D HN 0.184 nan 8.370 nan 0.000 0.433 23 K N 1.080 121.655 120.400 0.292 0.000 2.098 23 K HA 0.488 4.808 4.320 -0.001 0.000 0.257 23 K C -0.019 176.780 176.600 0.331 0.000 0.999 23 K CA -0.683 55.767 56.287 0.271 0.000 0.924 23 K CB 0.975 33.556 32.500 0.135 0.000 1.028 23 K HN 0.393 nan 8.250 nan 0.000 0.466 24 I N 2.723 123.384 120.570 0.152 0.000 2.618 24 I HA -0.076 4.093 4.170 -0.001 0.000 0.284 24 I C 0.877 177.074 176.117 0.134 0.000 1.146 24 I CA -0.079 61.132 61.300 -0.148 0.000 1.425 24 I CB 0.178 38.162 38.000 -0.027 0.000 1.383 24 I HN 0.695 nan 8.210 nan 0.000 0.562 25 F N 5.295 125.187 119.950 -0.097 0.000 2.219 25 F HA -0.008 4.518 4.527 -0.001 0.000 0.294 25 F C 1.261 177.112 175.800 0.086 0.000 1.086 25 F CA 0.631 58.665 58.000 0.057 0.000 1.330 25 F CB 0.353 39.372 39.000 0.031 0.000 1.047 25 F HN 0.547 nan 8.300 nan 0.000 0.495 26 S N -1.513 114.198 115.700 0.019 0.000 2.556 26 S HA 0.432 4.901 4.470 -0.001 0.000 0.271 26 S C -1.610 172.807 174.600 -0.305 0.000 1.135 26 S CA -0.623 57.445 58.200 -0.220 0.000 0.858 26 S CB 1.783 64.955 63.200 -0.047 0.000 1.114 26 S HN 0.226 nan 8.310 nan 0.000 0.468 27 Y N 0.864 120.776 120.300 -0.647 0.000 2.406 27 Y HA 0.663 5.213 4.550 -0.001 0.000 0.340 27 Y C -1.120 174.603 175.900 -0.296 0.000 0.975 27 Y CA -0.186 57.631 58.100 -0.472 0.000 1.056 27 Y CB 2.204 40.280 38.460 -0.640 0.000 1.210 27 Y HN 0.877 nan 8.280 nan 0.000 0.448 28 T N 6.286 120.398 114.554 -0.736 0.000 2.848 28 T HA 0.342 4.691 4.350 -0.001 0.000 0.285 28 T C -1.443 172.835 174.700 -0.703 0.000 0.995 28 T CA -0.792 60.997 62.100 -0.517 0.000 0.970 28 T CB 1.552 70.249 68.868 -0.284 0.000 0.976 28 T HN 0.690 nan 8.240 nan 0.000 0.441 29 E N 1.456 121.396 120.200 -0.433 0.000 2.266 29 E HA 0.615 4.964 4.350 -0.001 0.000 0.268 29 E C -1.390 175.132 176.600 -0.131 0.000 0.879 29 E CA -0.608 55.620 56.400 -0.286 0.000 0.762 29 E CB 1.877 31.518 29.700 -0.099 0.000 1.199 29 E HN 0.541 nan 8.360 nan 0.000 0.422 30 S N 3.640 119.285 115.700 -0.091 0.000 2.536 30 S HA 0.369 4.839 4.470 -0.001 0.000 0.287 30 S C 0.031 174.615 174.600 -0.028 0.000 1.101 30 S CA -0.790 57.378 58.200 -0.053 0.000 0.950 30 S CB 1.071 64.238 63.200 -0.056 0.000 1.056 30 S HN 0.594 nan 8.310 nan 0.000 0.481 31 L N 2.560 123.773 121.223 -0.017 0.000 2.858 31 L HA 0.682 5.021 4.340 -0.001 0.000 0.251 31 L C 0.511 177.377 176.870 -0.008 0.000 1.149 31 L CA -0.407 54.428 54.840 -0.007 0.000 0.955 31 L CB -0.362 41.697 42.059 -0.001 0.000 1.289 31 L HN 0.639 nan 8.230 nan 0.000 0.542 32 A N 1.367 124.179 122.820 -0.012 0.000 2.520 32 A HA 0.446 4.765 4.320 -0.001 0.000 0.245 32 A C 0.986 178.565 177.584 -0.008 0.000 1.072 32 A CA 0.499 52.529 52.037 -0.011 0.000 0.761 32 A CB -0.146 18.845 19.000 -0.015 0.000 1.004 32 A HN 0.508 nan 8.150 nan 0.000 0.499 33 G N 1.189 109.985 108.800 -0.006 0.000 2.225 33 G HA2 0.341 4.301 3.960 -0.001 0.000 0.245 33 G HA3 0.341 4.301 3.960 -0.001 0.000 0.245 33 G C 0.593 175.490 174.900 -0.004 0.000 1.249 33 G CA 0.470 45.568 45.100 -0.003 0.000 0.919 33 G HN 1.049 nan 8.290 nan 0.000 0.486 34 K N 0.201 120.600 120.400 -0.001 0.000 3.553 34 K HA -0.146 4.174 4.320 -0.001 0.000 0.303 34 K C 1.013 177.612 176.600 -0.002 0.000 1.327 34 K CA 1.262 57.549 56.287 -0.000 0.000 0.983 34 K CB -0.564 31.935 32.500 -0.002 0.000 1.275 34 K HN 0.444 nan 8.250 nan 0.000 0.453 35 R N 1.103 121.599 120.500 -0.005 0.000 2.698 35 R HA 0.108 4.447 4.340 -0.001 0.000 0.422 35 R C -1.037 175.256 176.300 -0.013 0.000 1.073 35 R CA -0.117 55.978 56.100 -0.010 0.000 1.054 35 R CB 0.627 30.917 30.300 -0.016 0.000 1.373 35 R HN 0.181 nan 8.270 nan 0.000 0.593 36 E N 2.293 122.490 120.200 -0.006 0.000 1.791 36 E HA 0.137 4.487 4.350 -0.001 0.000 0.263 36 E C 0.573 177.168 176.600 -0.008 0.000 1.213 36 E CA 0.202 56.597 56.400 -0.007 0.000 0.991 36 E CB 0.158 29.857 29.700 -0.001 0.000 1.068 36 E HN 0.282 nan 8.360 nan 0.000 0.417 37 M N -0.697 118.890 119.600 -0.022 0.000 2.843 37 M HA 0.876 5.355 4.480 -0.001 0.000 0.273 37 M C -1.414 174.844 176.300 -0.069 0.000 1.286 37 M CA -1.353 53.932 55.300 -0.025 0.000 0.807 37 M CB 1.795 34.386 32.600 -0.015 0.000 1.684 37 M HN 0.100 nan 8.290 nan 0.000 0.458 38 A N 1.065 123.839 122.820 -0.076 0.000 2.414 38 A HA 0.907 5.226 4.320 -0.001 0.000 0.306 38 A C -1.535 175.966 177.584 -0.138 0.000 1.054 38 A CA -0.641 51.284 52.037 -0.186 0.000 0.724 38 A CB 1.445 20.355 19.000 -0.150 0.000 1.267 38 A HN 0.698 nan 8.150 nan 0.000 0.418 39 I N 1.969 122.406 120.570 -0.222 0.000 2.582 39 I HA 0.567 4.736 4.170 -0.001 0.000 0.292 39 I C -0.293 175.739 176.117 -0.141 0.000 1.066 39 I CA -0.264 60.965 61.300 -0.119 0.000 1.053 39 I CB 2.024 39.958 38.000 -0.110 0.000 1.241 39 I HN 0.712 nan 8.210 nan 0.000 0.421 40 I N 0.693 121.253 120.570 -0.017 0.000 2.892 40 I HA 0.856 5.025 4.170 -0.001 0.000 0.306 40 I C -0.679 175.441 176.117 0.006 0.000 1.078 40 I CA -0.350 60.936 61.300 -0.023 0.000 1.032 40 I CB 2.554 40.563 38.000 0.015 0.000 1.229 40 I HN 0.392 nan 8.210 nan 0.000 0.435 41 T N 2.676 117.183 114.554 -0.078 0.000 2.903 41 T HA 0.662 5.011 4.350 -0.001 0.000 0.299 41 T C -1.175 173.437 174.700 -0.146 0.000 1.093 41 T CA -0.261 61.834 62.100 -0.008 0.000 1.002 41 T CB 1.462 70.370 68.868 0.068 0.000 1.127 41 T HN 0.416 nan 8.240 nan 0.000 0.488 42 F N 0.874 120.935 119.950 0.184 0.000 2.598 42 F HA 0.528 5.054 4.527 -0.001 0.000 0.327 42 F C 1.609 177.380 175.800 -0.048 0.000 1.057 42 F CA -1.038 57.067 58.000 0.174 0.000 0.957 42 F CB 1.470 40.574 39.000 0.173 0.000 1.278 42 F HN 0.482 nan 8.300 nan 0.000 0.484 43 K N 0.854 121.309 120.400 0.092 0.000 2.059 43 K HA -0.289 4.030 4.320 -0.001 0.000 0.212 43 K C 1.404 177.871 176.600 -0.222 0.000 1.050 43 K CA 2.437 58.556 56.287 -0.280 0.000 0.927 43 K CB -0.382 32.102 32.500 -0.028 0.000 0.714 43 K HN 0.814 nan 8.250 nan 0.000 0.447 44 N N -1.608 117.069 118.700 -0.039 0.000 2.609 44 N HA -0.054 4.685 4.740 -0.001 0.000 0.190 44 N C 0.991 176.468 175.510 -0.056 0.000 1.157 44 N CA 0.934 53.962 53.050 -0.037 0.000 0.918 44 N CB 0.441 38.937 38.487 0.015 0.000 0.978 44 N HN 0.299 nan 8.380 nan 0.000 0.448 45 G N -0.803 107.951 108.800 -0.076 0.000 2.232 45 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.226 45 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.226 45 G C 0.277 175.134 174.900 -0.070 0.000 0.996 45 G CA -0.114 44.934 45.100 -0.086 0.000 0.626 45 G HN 0.763 nan 8.290 nan 0.000 0.509 46 A N 0.921 123.728 122.820 -0.022 0.000 2.561 46 A HA 0.519 4.838 4.320 -0.001 0.000 0.251 46 A C 0.661 178.095 177.584 -0.251 0.000 1.062 46 A CA 1.713 53.663 52.037 -0.145 0.000 0.761 46 A CB 0.029 19.045 19.000 0.028 0.000 0.986 46 A HN 0.857 nan 8.150 nan 0.000 0.510 47 T N 3.239 117.437 114.554 -0.593 0.000 2.797 47 T HA 0.653 5.003 4.350 -0.001 0.000 0.279 47 T C -0.746 173.452 174.700 -0.836 0.000 0.991 47 T CA 0.121 61.926 62.100 -0.492 0.000 0.979 47 T CB 0.371 69.069 68.868 -0.283 0.000 0.943 47 T HN 0.385 nan 8.240 nan 0.000 0.444 48 F N 1.551 121.520 119.950 0.032 0.000 2.588 48 F HA 0.572 5.098 4.527 -0.001 0.000 0.314 48 F C 0.170 175.999 175.800 0.048 0.000 1.069 48 F CA -1.191 56.848 58.000 0.065 0.000 0.931 48 F CB 1.986 41.056 39.000 0.117 0.000 1.260 48 F HN 0.474 nan 8.300 nan 0.000 0.465 49 Q N 0.015 119.961 119.800 0.243 0.000 2.433 49 Q HA 0.847 5.187 4.340 -0.001 0.000 0.279 49 Q C -1.990 174.113 176.000 0.171 0.000 1.105 49 Q CA -1.168 54.724 55.803 0.147 0.000 0.815 49 Q CB 2.590 31.386 28.738 0.096 0.000 1.403 49 Q HN 0.434 nan 8.270 nan 0.000 0.435 50 V N 1.994 121.977 119.914 0.115 0.000 2.328 50 V HA 0.207 4.327 4.120 -0.001 0.000 0.278 50 V C -0.179 175.972 176.094 0.094 0.000 1.021 50 V CA -0.590 61.779 62.300 0.116 0.000 0.838 50 V CB 1.004 32.876 31.823 0.082 0.000 0.999 50 V HN 0.766 nan 8.190 nan 0.000 0.447 51 E N 2.555 122.832 120.200 0.129 0.000 2.436 51 E HA 0.138 4.488 4.350 -0.001 0.000 0.262 51 E C -0.324 176.333 176.600 0.095 0.000 1.063 51 E CA -0.291 56.184 56.400 0.124 0.000 0.944 51 E CB 1.058 30.872 29.700 0.189 0.000 0.950 51 E HN 0.446 nan 8.360 nan 0.000 0.444 52 V N 4.247 124.212 119.914 0.086 0.000 2.585 52 V HA 0.018 4.138 4.120 -0.001 0.000 0.296 52 V C -2.039 174.133 176.094 0.130 0.000 1.035 52 V CA -1.153 61.186 62.300 0.065 0.000 1.084 52 V CB 0.346 32.195 31.823 0.043 0.000 0.953 52 V HN 0.586 nan 8.190 nan 0.000 0.483 53 P HA 0.261 nan 4.420 nan 0.000 0.265 53 P C 0.215 177.643 177.300 0.213 0.000 1.222 53 P CA 0.606 63.776 63.100 0.116 0.000 0.767 53 P CB 0.523 32.221 31.700 -0.003 0.000 0.801 54 G N 0.989 110.001 108.800 0.354 0.000 3.176 54 G HA2 0.281 4.240 3.960 -0.001 0.000 0.272 54 G HA3 0.281 4.240 3.960 -0.001 0.000 0.272 54 G C 0.701 175.606 174.900 0.008 0.000 1.349 54 G CA -0.483 44.668 45.100 0.085 0.000 0.953 54 G HN 0.206 nan 8.290 nan 0.000 0.559 55 S N 0.369 116.037 115.700 -0.053 0.000 2.469 55 S HA -0.142 4.327 4.470 -0.001 0.000 0.238 55 S C 2.242 176.765 174.600 -0.127 0.000 0.998 55 S CA 1.573 59.735 58.200 -0.063 0.000 0.957 55 S CB -0.095 63.074 63.200 -0.052 0.000 0.764 55 S HN 0.681 nan 8.310 nan 0.000 0.514 56 Q N 1.236 120.873 119.800 -0.273 0.000 2.435 56 Q HA -0.021 4.319 4.340 -0.001 0.000 0.207 56 Q C -0.441 175.352 176.000 -0.346 0.000 0.956 56 Q CA 0.808 56.405 55.803 -0.344 0.000 0.917 56 Q CB -0.485 27.971 28.738 -0.470 0.000 0.997 56 Q HN 0.629 nan 8.270 nan 0.000 0.497 57 H N 1.461 120.486 119.070 -0.074 0.000 2.473 57 H HA 0.441 4.996 4.556 -0.002 0.000 0.327 57 H C 0.275 175.591 175.328 -0.019 0.000 1.105 57 H CA -0.805 55.212 56.048 -0.052 0.000 1.280 57 H CB 1.233 30.970 29.762 -0.042 0.000 1.450 57 H HN 0.230 nan 8.280 nan 0.000 0.492 58 I N -0.923 119.722 120.570 0.125 0.000 2.834 58 I HA 0.192 4.362 4.170 -0.001 0.000 0.305 58 I C 0.447 176.609 176.117 0.075 0.000 1.008 58 I CA -0.799 60.549 61.300 0.080 0.000 1.273 58 I CB 1.108 39.151 38.000 0.071 0.000 1.432 58 I HN 0.478 nan 8.210 nan 0.000 0.557 59 D N 1.986 122.418 120.400 0.053 0.000 2.149 59 D HA -0.207 4.432 4.640 -0.001 0.000 0.194 59 D C 2.302 178.624 176.300 0.036 0.000 1.001 59 D CA 2.204 56.228 54.000 0.040 0.000 0.849 59 D CB -0.164 40.654 40.800 0.031 0.000 0.939 59 D HN 0.809 nan 8.370 nan 0.000 0.449 60 S N 0.411 116.137 115.700 0.043 0.000 2.442 60 S HA -0.200 4.269 4.470 -0.001 0.000 0.236 60 S C 1.698 176.321 174.600 0.037 0.000 1.007 60 S CA 0.892 59.116 58.200 0.040 0.000 0.965 60 S CB -0.476 62.754 63.200 0.049 0.000 0.773 60 S HN 0.540 nan 8.310 nan 0.000 0.504 61 Q N 0.154 119.979 119.800 0.041 0.000 2.360 61 Q HA 0.226 4.565 4.340 -0.001 0.000 0.202 61 Q C 1.283 177.261 176.000 -0.037 0.000 0.915 61 Q CA -0.237 55.578 55.803 0.020 0.000 0.943 61 Q CB -0.070 28.702 28.738 0.056 0.000 1.064 61 Q HN 0.269 nan 8.270 nan 0.000 0.511 62 K N 1.570 121.952 120.400 -0.031 0.000 2.026 62 K HA -0.063 4.256 4.320 -0.001 0.000 0.208 62 K C 1.799 178.377 176.600 -0.037 0.000 1.048 62 K CA 0.974 57.229 56.287 -0.052 0.000 0.929 62 K CB -0.059 32.429 32.500 -0.020 0.000 0.713 62 K HN 0.152 nan 8.250 nan 0.000 0.439 63 K N 0.805 121.196 120.400 -0.014 0.000 2.097 63 K HA 0.015 4.334 4.320 -0.001 0.000 0.205 63 K C 2.157 178.754 176.600 -0.005 0.000 1.050 63 K CA 1.072 57.356 56.287 -0.005 0.000 0.938 63 K CB -0.296 32.206 32.500 0.003 0.000 0.718 63 K HN 0.145 nan 8.250 nan 0.000 0.442 64 A N 1.253 124.071 122.820 -0.004 0.000 1.969 64 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 64 A C 2.224 179.804 177.584 -0.005 0.000 1.169 64 A CA 1.030 53.069 52.037 0.003 0.000 0.635 64 A CB -0.476 18.533 19.000 0.015 0.000 0.810 64 A HN 0.181 nan 8.150 nan 0.000 0.445 65 I N -0.466 120.082 120.570 -0.037 0.000 2.252 65 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 65 I C 2.389 178.496 176.117 -0.017 0.000 1.102 65 I CA 1.075 62.345 61.300 -0.051 0.000 1.385 65 I CB -0.260 37.651 38.000 -0.148 0.000 1.064 65 I HN 0.266 nan 8.210 nan 0.000 0.414 66 E N 0.598 120.789 120.200 -0.015 0.000 2.072 66 E HA -0.230 4.119 4.350 -0.001 0.000 0.191 66 E C 2.140 178.749 176.600 0.015 0.000 0.985 66 E CA 0.958 57.359 56.400 0.003 0.000 0.801 66 E CB -0.400 29.300 29.700 0.000 0.000 0.750 66 E HN 0.427 nan 8.360 nan 0.000 0.452 67 R N 0.257 120.764 120.500 0.012 0.000 2.096 67 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 67 R C 2.292 178.607 176.300 0.025 0.000 1.127 67 R CA 1.549 57.658 56.100 0.016 0.000 0.968 67 R CB -0.185 30.122 30.300 0.012 0.000 0.861 67 R HN 0.066 nan 8.270 nan 0.000 0.440 68 M N 1.309 120.927 119.600 0.030 0.000 2.086 68 M HA -0.132 4.348 4.480 -0.001 0.000 0.261 68 M C 1.677 178.019 176.300 0.069 0.000 1.067 68 M CA 1.861 57.187 55.300 0.045 0.000 1.116 68 M CB -0.045 32.584 32.600 0.048 0.000 1.348 68 M HN 0.019 nan 8.290 nan 0.000 0.407 69 K N -0.220 120.226 120.400 0.076 0.000 2.103 69 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 69 K C 1.677 178.341 176.600 0.107 0.000 1.048 69 K CA 1.581 57.943 56.287 0.125 0.000 0.930 69 K CB -0.427 32.137 32.500 0.107 0.000 0.716 69 K HN 0.386 nan 8.250 nan 0.000 0.444 70 D N 0.122 120.556 120.400 0.056 0.000 2.117 70 D HA -0.106 4.533 4.640 -0.001 0.000 0.197 70 D C 1.877 178.180 176.300 0.004 0.000 0.987 70 D CA 1.292 55.305 54.000 0.021 0.000 0.829 70 D CB -0.357 40.451 40.800 0.014 0.000 0.961 70 D HN 0.112 nan 8.370 nan 0.000 0.460 71 T N 0.974 115.540 114.554 0.021 0.000 2.746 71 T HA -0.068 4.282 4.350 -0.001 0.000 0.267 71 T C 2.171 176.883 174.700 0.021 0.000 1.039 71 T CA 0.594 62.704 62.100 0.017 0.000 1.142 71 T CB -0.235 68.648 68.868 0.026 0.000 0.866 71 T HN 0.126 nan 8.240 nan 0.000 0.444 72 L N 0.425 121.681 121.223 0.054 0.000 2.093 72 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 72 L C 2.848 179.688 176.870 -0.050 0.000 1.085 72 L CA 1.236 56.126 54.840 0.083 0.000 0.755 72 L CB -0.527 41.658 42.059 0.209 0.000 0.904 72 L HN 0.175 nan 8.230 nan 0.000 0.435 73 R N 1.148 121.520 120.500 -0.213 0.000 2.070 73 R HA -0.189 4.150 4.340 -0.001 0.000 0.233 73 R C 2.350 178.519 176.300 -0.218 0.000 1.137 73 R CA 2.078 57.867 56.100 -0.519 0.000 0.945 73 R CB -0.283 29.743 30.300 -0.456 0.000 0.845 73 R HN 0.348 nan 8.270 nan 0.000 0.430 74 I N 0.088 120.588 120.570 -0.116 0.000 2.394 74 I HA -0.003 4.167 4.170 -0.001 0.000 0.251 74 I C 2.462 178.542 176.117 -0.062 0.000 1.136 74 I CA 1.405 62.658 61.300 -0.079 0.000 1.425 74 I CB -0.726 37.242 38.000 -0.053 0.000 1.079 74 I HN 0.101 nan 8.210 nan 0.000 0.425 75 A N 0.536 123.339 122.820 -0.029 0.000 1.908 75 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 75 A C 2.424 180.003 177.584 -0.010 0.000 1.181 75 A CA 2.022 54.059 52.037 -0.000 0.000 0.627 75 A CB -1.229 17.796 19.000 0.042 0.000 0.818 75 A HN 0.602 nan 8.150 nan 0.000 0.445 76 Y N 0.021 120.257 120.300 -0.106 0.000 2.109 76 Y HA -0.130 4.419 4.550 -0.001 0.000 0.285 76 Y C 1.922 177.757 175.900 -0.108 0.000 1.131 76 Y CA 1.582 59.614 58.100 -0.113 0.000 1.121 76 Y CB -0.431 37.930 38.460 -0.165 0.000 0.987 76 Y HN 0.169 nan 8.280 nan 0.000 0.495 77 L N 0.319 121.352 121.223 -0.318 0.000 2.127 77 L HA -0.171 4.168 4.340 -0.001 0.000 0.211 77 L C 2.416 179.122 176.870 -0.273 0.000 1.089 77 L CA 2.460 57.104 54.840 -0.327 0.000 0.757 77 L CB -1.828 40.146 42.059 -0.141 0.000 0.899 77 L HN 0.598 nan 8.230 nan 0.000 0.434 78 T N -4.956 109.481 114.554 -0.195 0.000 3.086 78 T HA 0.107 4.457 4.350 -0.001 0.000 0.250 78 T C 0.662 175.283 174.700 -0.132 0.000 1.074 78 T CA -0.021 61.997 62.100 -0.137 0.000 0.988 78 T CB -0.198 68.621 68.868 -0.082 0.000 0.988 78 T HN 0.391 nan 8.240 nan 0.000 0.530 79 E N 0.419 120.509 120.200 -0.183 0.000 2.476 79 E HA -0.172 4.178 4.350 -0.001 0.000 0.251 79 E C 0.214 176.791 176.600 -0.039 0.000 1.130 79 E CA 0.046 56.372 56.400 -0.124 0.000 0.736 79 E CB -2.024 27.604 29.700 -0.120 0.000 1.298 79 E HN 0.847 nan 8.360 nan 0.000 0.400 80 A N 1.033 123.840 122.820 -0.022 0.000 2.425 80 A HA 0.346 4.665 4.320 -0.001 0.000 0.249 80 A C 0.249 177.865 177.584 0.054 0.000 1.084 80 A CA -0.068 51.975 52.037 0.010 0.000 0.781 80 A CB 0.593 19.598 19.000 0.008 0.000 1.019 80 A HN 0.054 nan 8.150 nan 0.000 0.490 81 K N 1.043 121.476 120.400 0.055 0.000 2.297 81 K HA 0.379 4.698 4.320 -0.001 0.000 0.286 81 K C -0.140 176.507 176.600 0.079 0.000 1.053 81 K CA -0.165 56.171 56.287 0.081 0.000 0.940 81 K CB 1.186 33.718 32.500 0.054 0.000 1.019 81 K HN 0.625 nan 8.250 nan 0.000 0.475 82 V N 1.269 121.257 119.914 0.123 0.000 2.465 82 V HA 0.262 4.382 4.120 -0.001 0.000 0.279 82 V C 0.976 177.075 176.094 0.008 0.000 1.045 82 V CA -0.141 62.209 62.300 0.085 0.000 0.938 82 V CB 1.636 33.560 31.823 0.169 0.000 0.986 82 V HN 0.931 nan 8.190 nan 0.000 0.467 83 E N 4.507 124.698 120.200 -0.015 0.000 2.022 83 E HA 0.132 4.482 4.350 -0.001 0.000 0.190 83 E C 0.418 176.972 176.600 -0.076 0.000 0.973 83 E CA 0.641 57.018 56.400 -0.039 0.000 0.816 83 E CB 0.343 30.028 29.700 -0.026 0.000 0.781 83 E HN 0.812 nan 8.360 nan 0.000 0.456 84 K N -0.056 120.300 120.400 -0.075 0.000 2.444 84 K HA 0.539 4.858 4.320 -0.001 0.000 0.252 84 K C -1.134 175.397 176.600 -0.116 0.000 0.993 84 K CA -0.673 55.557 56.287 -0.095 0.000 0.847 84 K CB 2.248 34.706 32.500 -0.070 0.000 1.340 84 K HN 0.037 nan 8.250 nan 0.000 0.446 85 L N 1.192 122.328 121.223 -0.145 0.000 2.410 85 L HA 0.428 4.767 4.340 -0.001 0.000 0.270 85 L C -1.048 175.745 176.870 -0.128 0.000 0.983 85 L CA -1.004 53.724 54.840 -0.187 0.000 0.822 85 L CB 2.027 43.844 42.059 -0.402 0.000 1.285 85 L HN 0.715 nan 8.230 nan 0.000 0.409 86 c N 5.347 123.857 118.600 -0.150 0.000 2.273 86 c HA 0.802 5.372 4.570 -0.001 0.000 0.328 86 c C -0.039 173.910 174.090 -0.235 0.000 1.275 86 c CA -0.389 55.833 56.329 -0.179 0.000 1.704 86 c CB 0.139 42.519 42.510 -0.217 0.000 2.326 86 c HN 0.587 nan 8.230 nan 0.000 0.517 87 V N 4.199 124.011 119.914 -0.169 0.000 2.876 87 V HA 0.674 4.794 4.120 -0.001 0.000 0.312 87 V C -0.790 175.206 176.094 -0.165 0.000 1.085 87 V CA -0.885 61.349 62.300 -0.111 0.000 0.945 87 V CB 1.613 33.549 31.823 0.189 0.000 1.017 87 V HN 0.920 nan 8.190 nan 0.000 0.428 88 W N 3.737 125.057 121.300 0.033 0.000 2.345 88 W HA 0.301 4.959 4.660 -0.003 0.000 0.308 88 W C 0.698 177.176 176.519 -0.068 0.000 1.273 88 W CA 0.033 57.380 57.345 0.003 0.000 1.243 88 W CB 1.197 30.673 29.460 0.027 0.000 1.260 88 W HN 1.039 nan 8.180 nan 0.000 0.509 89 N N 1.260 119.982 118.700 0.035 0.000 2.336 89 N HA -0.161 4.578 4.740 -0.001 0.000 0.189 89 N C 0.519 176.060 175.510 0.051 0.000 1.113 89 N CA 0.215 53.135 53.050 -0.217 0.000 0.858 89 N CB -0.455 37.870 38.487 -0.269 0.000 0.970 89 N HN 0.275 nan 8.380 nan 0.000 0.471 90 N N 0.256 119.042 118.700 0.143 0.000 2.313 90 N HA 0.020 4.759 4.740 -0.001 0.000 0.207 90 N C -0.529 175.053 175.510 0.119 0.000 1.141 90 N CA 0.113 53.236 53.050 0.121 0.000 0.830 90 N CB 0.252 38.797 38.487 0.097 0.000 1.008 90 N HN 0.003 nan 8.380 nan 0.000 0.481 91 K N -0.303 120.206 120.400 0.182 0.000 2.482 91 K HA 0.464 4.784 4.320 -0.001 0.000 0.257 91 K C -1.009 175.722 176.600 0.217 0.000 0.969 91 K CA -0.415 55.968 56.287 0.160 0.000 0.842 91 K CB 1.994 34.586 32.500 0.153 0.000 1.359 91 K HN -0.099 nan 8.250 nan 0.000 0.441 92 T N 2.816 117.440 114.554 0.118 0.000 2.881 92 T HA 0.418 4.768 4.350 -0.001 0.000 0.291 92 T C -2.386 172.323 174.700 0.014 0.000 0.990 92 T CA -1.164 60.967 62.100 0.052 0.000 0.976 92 T CB 1.715 70.590 68.868 0.011 0.000 0.970 92 T HN 0.263 nan 8.240 nan 0.000 0.438 93 P HA 0.185 nan 4.420 nan 0.000 0.271 93 P C -0.204 177.147 177.300 0.086 0.000 1.244 93 P CA -0.430 62.624 63.100 -0.076 0.000 0.793 93 P CB 0.305 31.950 31.700 -0.091 0.000 0.984 94 H N -0.595 118.490 119.070 0.025 0.000 2.928 94 H HA 0.302 4.858 4.556 -0.000 0.000 0.338 94 H C 0.213 175.712 175.328 0.286 0.000 1.047 94 H CA -0.726 55.432 56.048 0.184 0.000 1.435 94 H CB 0.446 30.358 29.762 0.250 0.000 1.428 94 H HN 0.416 nan 8.280 nan 0.000 0.590 95 A N 4.728 127.816 122.820 0.447 0.000 2.301 95 A HA 0.292 4.611 4.320 -0.001 0.000 0.298 95 A C 0.170 178.011 177.584 0.427 0.000 1.185 95 A CA -0.656 51.637 52.037 0.426 0.000 0.830 95 A CB 0.089 19.349 19.000 0.434 0.000 1.112 95 A HN 0.681 nan 8.150 nan 0.000 0.508 96 I N 2.388 123.148 120.570 0.317 0.000 2.533 96 I HA 0.160 4.329 4.170 -0.001 0.000 0.284 96 I C 1.301 177.484 176.117 0.110 0.000 1.109 96 I CA 0.232 61.625 61.300 0.155 0.000 1.412 96 I CB 1.322 39.391 38.000 0.116 0.000 1.396 96 I HN 0.795 nan 8.210 nan 0.000 0.543 97 A N 5.360 128.046 122.820 -0.223 0.000 1.963 97 A HA 0.720 5.039 4.320 -0.001 0.000 0.207 97 A C 0.826 178.258 177.584 -0.252 0.000 1.243 97 A CA 0.769 52.498 52.037 -0.513 0.000 0.728 97 A CB 0.256 18.445 19.000 -1.351 0.000 0.895 97 A HN 0.749 nan 8.150 nan 0.000 0.467 98 A N -1.220 121.476 122.820 -0.206 0.000 2.609 98 A HA 0.737 5.057 4.320 -0.001 0.000 0.291 98 A C -1.305 176.223 177.584 -0.093 0.000 1.096 98 A CA -0.257 51.707 52.037 -0.121 0.000 0.684 98 A CB 0.774 19.699 19.000 -0.125 0.000 1.282 98 A HN 0.750 nan 8.150 nan 0.000 0.412 99 I N 0.358 120.894 120.570 -0.056 0.000 2.802 99 I HA 0.694 4.864 4.170 -0.001 0.000 0.298 99 I C -0.621 175.478 176.117 -0.030 0.000 1.176 99 I CA -0.246 61.029 61.300 -0.043 0.000 1.025 99 I CB 2.334 40.328 38.000 -0.011 0.000 1.243 99 I HN 0.977 nan 8.210 nan 0.000 0.424 100 S N 7.094 122.776 115.700 -0.029 0.000 2.571 100 S HA 0.744 5.213 4.470 -0.001 0.000 0.284 100 S C -1.055 173.539 174.600 -0.009 0.000 1.128 100 S CA -0.830 57.358 58.200 -0.020 0.000 0.970 100 S CB 1.672 64.855 63.200 -0.029 0.000 1.039 100 S HN 0.596 nan 8.310 nan 0.000 0.485 101 M N 2.820 122.420 119.600 0.000 0.000 2.393 101 M HA 0.768 5.248 4.480 -0.001 0.000 0.316 101 M C -0.553 175.749 176.300 0.004 0.000 1.087 101 M CA -0.636 54.669 55.300 0.010 0.000 0.937 101 M CB 2.374 34.984 32.600 0.018 0.000 1.668 101 M HN 0.932 nan 8.290 nan 0.000 0.438 102 A N 2.711 125.534 122.820 0.005 0.000 2.449 102 A HA 0.682 5.001 4.320 -0.001 0.000 0.302 102 A C -0.645 176.942 177.584 0.004 0.000 1.048 102 A CA -0.809 51.228 52.037 0.001 0.000 0.708 102 A CB 1.096 20.094 19.000 -0.004 0.000 1.274 102 A HN 0.867 nan 8.150 nan 0.000 0.410 103 N N 0.000 118.701 118.700 0.002 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.051 53.050 0.003 0.000 0.885 103 N CB 0.000 38.487 38.487 0.000 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667