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 2bx5_1_H DATA FIRST_RESID 2 DATA SEQUENCE IQMTQSPSSL SASVGDRVTI TCRASQSISS YLNWYQQKPG KAPKLLIYAA DATA SEQUENCE SSLQSGVPSR FSGSGSGTDF TLTISSLQPE DFATYYCQXX XXXXXXFGQG DATA SEQUENCE TKVEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.132 176.117 0.026 0.000 1.063 2 I CA 0.000 61.316 61.300 0.027 0.000 1.566 2 I CB 0.000 38.018 38.000 0.029 0.000 1.214 3 Q N 6.206 126.021 119.800 0.025 0.000 2.333 3 Q HA 0.685 5.025 4.340 0.000 0.000 0.268 3 Q C -0.971 175.041 176.000 0.020 0.000 1.007 3 Q CA -0.386 55.431 55.803 0.023 0.000 0.810 3 Q CB 2.205 30.956 28.738 0.023 0.000 1.264 3 Q HN 0.387 nan 8.270 nan 0.000 0.452 4 M N 2.102 121.706 119.600 0.008 0.000 2.180 4 M HA 0.345 4.825 4.480 0.000 0.000 0.358 4 M C -0.153 176.148 176.300 0.001 0.000 1.233 4 M CA -0.284 55.013 55.300 -0.004 0.000 1.114 4 M CB 0.986 33.550 32.600 -0.059 0.000 1.594 4 M HN 0.662 nan 8.290 nan 0.000 0.467 5 T N 1.174 115.740 114.554 0.020 0.000 2.786 5 T HA 0.536 4.886 4.350 0.000 0.000 0.283 5 T C -0.663 174.060 174.700 0.039 0.000 0.992 5 T CA -0.795 61.320 62.100 0.024 0.000 0.954 5 T CB 1.877 70.761 68.868 0.027 0.000 0.934 5 T HN 0.726 nan 8.240 nan 0.000 0.440 6 Q N 3.391 123.211 119.800 0.033 0.000 2.320 6 Q HA 0.480 4.820 4.340 0.000 0.000 0.268 6 Q C 0.488 176.528 176.000 0.066 0.000 1.023 6 Q CA -0.573 55.265 55.803 0.058 0.000 0.744 6 Q CB 1.484 30.230 28.738 0.012 0.000 1.246 6 Q HN 1.146 nan 8.270 nan 0.000 0.462 7 S N 3.535 119.287 115.700 0.087 0.000 4.273 7 S HA -0.145 4.325 4.470 0.000 0.000 0.306 7 S C -2.036 172.598 174.600 0.056 0.000 1.760 7 S CA -0.309 57.935 58.200 0.073 0.000 1.520 7 S CB -1.007 62.248 63.200 0.092 0.000 0.393 7 S HN 0.666 nan 8.310 nan 0.000 0.253 8 P HA -0.071 nan 4.420 nan 0.000 0.246 8 P C 0.911 178.236 177.300 0.042 0.000 1.092 8 P CA 1.233 64.354 63.100 0.034 0.000 0.795 8 P CB -0.314 31.401 31.700 0.024 0.000 0.700 9 S N 2.703 118.425 115.700 0.036 0.000 2.356 9 S HA -0.076 4.394 4.470 0.000 0.000 0.223 9 S C 0.687 175.315 174.600 0.046 0.000 1.032 9 S CA 1.295 59.516 58.200 0.035 0.000 1.005 9 S CB -0.085 63.132 63.200 0.029 0.000 0.867 9 S HN 0.540 nan 8.310 nan 0.000 0.449 10 S N 0.278 116.007 115.700 0.049 0.000 2.594 10 S HA 0.665 5.135 4.470 0.000 0.000 0.296 10 S C -1.079 173.557 174.600 0.061 0.000 1.124 10 S CA -0.927 57.312 58.200 0.064 0.000 1.011 10 S CB 1.371 64.609 63.200 0.063 0.000 1.016 10 S HN 0.344 nan 8.310 nan 0.000 0.485 11 L N 2.836 124.105 121.223 0.078 0.000 2.282 11 L HA 0.628 4.968 4.340 0.000 0.000 0.288 11 L C 0.006 176.920 176.870 0.074 0.000 1.033 11 L CA -0.384 54.494 54.840 0.064 0.000 0.807 11 L CB 1.908 44.003 42.059 0.060 0.000 1.209 11 L HN 0.866 nan 8.230 nan 0.000 0.423 12 S N 3.345 119.075 115.700 0.050 0.000 2.594 12 S HA 0.816 5.286 4.470 0.000 0.000 0.322 12 S C -0.424 174.193 174.600 0.028 0.000 1.085 12 S CA -0.350 57.877 58.200 0.046 0.000 1.116 12 S CB 1.016 64.237 63.200 0.036 0.000 0.979 12 S HN 0.700 nan 8.310 nan 0.000 0.465 13 A N 3.742 126.579 122.820 0.029 0.000 2.464 13 A HA 0.961 5.281 4.320 0.000 0.000 0.268 13 A C -0.407 177.181 177.584 0.008 0.000 1.244 13 A CA -0.751 51.292 52.037 0.011 0.000 0.871 13 A CB 1.280 20.279 19.000 -0.001 0.000 1.400 13 A HN 0.710 nan 8.150 nan 0.000 0.455 14 S N -0.742 114.957 115.700 -0.002 0.000 2.566 14 S HA 0.528 4.998 4.470 0.000 0.000 0.298 14 S C -0.520 174.075 174.600 -0.007 0.000 1.083 14 S CA -0.604 57.593 58.200 -0.005 0.000 0.978 14 S CB 1.613 64.808 63.200 -0.009 0.000 1.073 14 S HN 0.868 nan 8.310 nan 0.000 0.491 15 V N 1.882 121.793 119.914 -0.004 0.000 2.475 15 V HA 0.422 4.542 4.120 0.000 0.000 0.292 15 V C 1.386 177.471 176.094 -0.015 0.000 1.003 15 V CA 0.873 63.170 62.300 -0.004 0.000 1.120 15 V CB -0.848 30.974 31.823 -0.000 0.000 0.937 15 V HN 1.353 nan 8.190 nan 0.000 0.476 16 G N 2.749 111.534 108.800 -0.025 0.000 2.168 16 G HA2 -0.145 3.815 3.960 0.000 0.000 0.197 16 G HA3 -0.145 3.815 3.960 0.000 0.000 0.197 16 G C -0.190 174.681 174.900 -0.048 0.000 0.997 16 G CA -0.087 44.991 45.100 -0.036 0.000 0.658 16 G HN 0.657 nan 8.290 nan 0.000 0.513 17 D N -0.258 120.111 120.400 -0.051 0.000 2.388 17 D HA 0.417 5.057 4.640 0.000 0.000 0.254 17 D C 0.296 176.545 176.300 -0.085 0.000 1.111 17 D CA -0.480 53.485 54.000 -0.058 0.000 0.993 17 D CB 0.805 41.577 40.800 -0.046 0.000 1.118 17 D HN 0.086 nan 8.370 nan 0.000 0.502 18 R N 1.037 121.487 120.500 -0.084 0.000 2.205 18 R HA 0.296 4.636 4.340 0.000 0.000 0.342 18 R C -1.269 174.967 176.300 -0.107 0.000 1.058 18 R CA -0.380 55.656 56.100 -0.107 0.000 0.904 18 R CB 0.190 30.434 30.300 -0.094 0.000 1.089 18 R HN 0.137 nan 8.270 nan 0.000 0.471 19 V N 4.581 124.411 119.914 -0.140 0.000 2.333 19 V HA 0.192 4.312 4.120 0.000 0.000 0.274 19 V C 0.071 176.061 176.094 -0.174 0.000 1.028 19 V CA -0.332 61.884 62.300 -0.140 0.000 0.851 19 V CB 1.719 33.451 31.823 -0.152 0.000 1.000 19 V HN 0.684 nan 8.190 nan 0.000 0.456 20 T N 7.136 121.609 114.554 -0.136 0.000 2.753 20 T HA 0.572 4.922 4.350 0.000 0.000 0.297 20 T C -0.093 174.533 174.700 -0.123 0.000 0.981 20 T CA -0.065 61.949 62.100 -0.144 0.000 0.956 20 T CB 0.286 69.095 68.868 -0.098 0.000 0.936 20 T HN 0.427 nan 8.240 nan 0.000 0.463 21 I N 3.590 124.050 120.570 -0.182 0.000 2.328 21 I HA 0.311 4.481 4.170 0.000 0.000 0.287 21 I C 0.748 176.851 176.117 -0.024 0.000 1.012 21 I CA -0.872 60.379 61.300 -0.080 0.000 1.195 21 I CB 1.054 39.018 38.000 -0.060 0.000 1.350 21 I HN 0.479 nan 8.210 nan 0.000 0.464 22 T N 3.540 118.157 114.554 0.106 0.000 2.824 22 T HA 0.402 4.752 4.350 0.000 0.000 0.277 22 T C -0.251 174.685 174.700 0.395 0.000 0.975 22 T CA -0.549 61.678 62.100 0.212 0.000 0.966 22 T CB 2.014 70.955 68.868 0.121 0.000 1.054 22 T HN 0.744 nan 8.240 nan 0.000 0.533 23 C N 0.591 120.130 119.300 0.398 0.000 2.985 23 C HA 0.761 5.221 4.460 0.000 0.000 0.314 23 C C -1.254 173.870 174.990 0.224 0.000 1.215 23 C CA -0.753 58.429 59.018 0.274 0.000 1.414 23 C CB 1.492 29.346 27.740 0.190 0.000 1.842 23 C HN 0.802 nan 8.230 nan 0.000 0.477 24 R N 1.941 122.525 120.500 0.140 0.000 2.787 24 R HA 0.897 5.237 4.340 0.000 0.000 0.271 24 R C -0.351 176.023 176.300 0.123 0.000 0.993 24 R CA -0.219 55.945 56.100 0.107 0.000 0.993 24 R CB 1.778 32.111 30.300 0.055 0.000 1.155 24 R HN 1.052 nan 8.270 nan 0.000 0.486 25 A N 0.371 123.263 122.820 0.120 0.000 2.423 25 A HA 0.611 4.931 4.320 0.000 0.000 0.304 25 A C -0.959 176.672 177.584 0.078 0.000 1.104 25 A CA -0.586 51.529 52.037 0.131 0.000 0.757 25 A CB 1.374 20.525 19.000 0.252 0.000 1.313 25 A HN 0.595 nan 8.150 nan 0.000 0.423 26 S N 2.305 118.045 115.700 0.068 0.000 2.434 26 S HA 0.492 4.962 4.470 0.000 0.000 0.318 26 S C -0.418 174.213 174.600 0.051 0.000 1.062 26 S CA -0.518 57.710 58.200 0.048 0.000 1.116 26 S CB 0.398 63.621 63.200 0.038 0.000 0.977 26 S HN 0.689 nan 8.310 nan 0.000 0.480 27 Q N 1.156 120.983 119.800 0.045 0.000 3.245 27 Q HA -0.166 4.174 4.340 0.000 0.000 0.024 27 Q C 0.122 176.163 176.000 0.069 0.000 1.715 27 Q CA 0.308 56.139 55.803 0.046 0.000 0.237 27 Q CB -0.453 28.309 28.738 0.040 0.000 0.587 27 Q HN 0.895 nan 8.270 nan 0.000 0.322 28 S N 1.363 117.101 115.700 0.064 0.000 3.116 28 S HA 0.016 4.486 4.470 0.000 0.000 0.367 28 S C 1.091 175.765 174.600 0.124 0.000 1.202 28 S CA 0.938 59.190 58.200 0.087 0.000 1.018 28 S CB -0.387 62.850 63.200 0.062 0.000 0.726 28 S HN 0.462 nan 8.310 nan 0.000 0.506 29 I N 3.074 123.758 120.570 0.190 0.000 3.707 29 I HA 0.398 4.568 4.170 0.000 0.000 0.330 29 I C 0.631 176.847 176.117 0.164 0.000 1.572 29 I CA -0.197 61.212 61.300 0.182 0.000 1.104 29 I CB -0.034 38.061 38.000 0.158 0.000 1.240 29 I HN 0.689 nan 8.210 nan 0.000 0.475 30 S N 1.894 117.682 115.700 0.147 0.000 3.908 30 S HA -0.333 4.137 4.470 0.000 0.000 0.571 30 S C 1.045 175.618 174.600 -0.044 0.000 2.185 30 S CA 2.048 60.268 58.200 0.032 0.000 4.153 30 S CB -1.303 61.840 63.200 -0.094 0.000 0.611 30 S HN 0.751 nan 8.310 nan 0.000 0.771 31 S N 0.611 116.077 115.700 -0.389 0.000 2.573 31 S HA 0.364 4.834 4.470 0.000 0.000 0.244 31 S C -0.018 174.258 174.600 -0.539 0.000 0.984 31 S CA -0.123 57.829 58.200 -0.412 0.000 1.001 31 S CB -0.153 62.820 63.200 -0.379 0.000 0.788 31 S HN 0.560 nan 8.310 nan 0.000 0.456 32 Y N 1.004 121.239 120.300 -0.108 0.000 2.708 32 Y HA 0.422 4.972 4.550 0.000 0.000 0.287 32 Y C 0.346 176.131 175.900 -0.191 0.000 1.145 32 Y CA -0.810 57.227 58.100 -0.105 0.000 1.249 32 Y CB 0.192 38.620 38.460 -0.054 0.000 1.152 32 Y HN 0.269 nan 8.280 nan 0.000 0.532 33 L N 1.247 122.295 121.223 -0.292 0.000 2.395 33 L HA 0.387 4.727 4.340 0.000 0.000 0.269 33 L C -0.832 175.898 176.870 -0.234 0.000 1.133 33 L CA 0.091 54.673 54.840 -0.430 0.000 0.812 33 L CB 0.844 42.324 42.059 -0.966 0.000 1.125 33 L HN 0.195 nan 8.230 nan 0.000 0.452 34 N N 2.150 120.690 118.700 -0.267 0.000 2.455 34 N HA 0.536 5.276 4.740 0.000 0.000 0.278 34 N C -2.098 173.199 175.510 -0.355 0.000 1.291 34 N CA -0.461 52.498 53.050 -0.153 0.000 0.780 34 N CB 1.100 39.581 38.487 -0.009 0.000 1.520 34 N HN 0.476 nan 8.380 nan 0.000 0.486 35 W N 1.151 122.434 121.300 -0.029 0.000 2.499 35 W HA 0.442 5.102 4.660 0.000 0.000 0.320 35 W C -1.174 175.367 176.519 0.036 0.000 1.010 35 W CA -0.421 56.977 57.345 0.087 0.000 1.267 35 W CB 0.715 30.214 29.460 0.066 0.000 1.316 35 W HN 0.403 nan 8.180 nan 0.000 0.431 36 Y N 1.499 121.947 120.300 0.246 0.000 2.496 36 Y HA 0.459 5.009 4.550 0.000 0.000 0.331 36 Y C 0.365 176.428 175.900 0.271 0.000 1.140 36 Y CA -1.323 56.883 58.100 0.178 0.000 1.166 36 Y CB 1.601 40.134 38.460 0.122 0.000 1.249 36 Y HN 0.349 nan 8.280 nan 0.000 0.479 37 Q N 1.591 121.524 119.800 0.222 0.000 2.399 37 Q HA 0.515 4.855 4.340 0.000 0.000 0.276 37 Q C -1.658 174.265 176.000 -0.129 0.000 1.098 37 Q CA -0.971 54.759 55.803 -0.121 0.000 0.827 37 Q CB 2.270 30.913 28.738 -0.158 0.000 1.386 37 Q HN 0.778 nan 8.270 nan 0.000 0.443 38 Q N 2.667 122.305 119.800 -0.271 0.000 2.526 38 Q HA 0.272 4.612 4.340 0.000 0.000 0.238 38 Q C -1.425 174.450 176.000 -0.208 0.000 0.866 38 Q CA -0.403 55.294 55.803 -0.177 0.000 0.801 38 Q CB 1.331 29.976 28.738 -0.155 0.000 1.380 38 Q HN 0.639 nan 8.270 nan 0.000 0.446 39 K N 2.863 123.142 120.400 -0.202 0.000 2.455 39 K HA 0.121 4.441 4.320 0.000 0.000 0.269 39 K C -2.333 174.150 176.600 -0.196 0.000 0.972 39 K CA -0.899 55.249 56.287 -0.232 0.000 0.938 39 K CB 0.013 32.410 32.500 -0.172 0.000 0.931 39 K HN 0.376 nan 8.250 nan 0.000 0.507 40 P HA 0.089 nan 4.420 nan 0.000 0.278 40 P C 0.408 177.656 177.300 -0.087 0.000 1.238 40 P CA 0.037 63.054 63.100 -0.139 0.000 0.794 40 P CB 1.069 32.688 31.700 -0.135 0.000 0.955 41 G N 1.080 109.841 108.800 -0.066 0.000 2.225 41 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 41 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 41 G C -0.059 174.806 174.900 -0.058 0.000 0.988 41 G CA 0.484 45.554 45.100 -0.050 0.000 0.625 41 G HN 0.699 nan 8.290 nan 0.000 0.527 42 K N -0.325 120.031 120.400 -0.074 0.000 2.439 42 K HA 0.865 5.185 4.320 0.000 0.000 0.260 42 K C 0.421 176.964 176.600 -0.094 0.000 1.032 42 K CA -0.579 55.663 56.287 -0.074 0.000 0.882 42 K CB 1.355 33.818 32.500 -0.062 0.000 1.420 42 K HN 0.968 nan 8.250 nan 0.000 0.455 43 A N 1.058 123.825 122.820 -0.088 0.000 2.504 43 A HA 0.241 4.561 4.320 0.000 0.000 0.242 43 A C -2.202 175.327 177.584 -0.090 0.000 1.100 43 A CA -0.492 51.486 52.037 -0.098 0.000 0.786 43 A CB -0.937 18.021 19.000 -0.071 0.000 1.050 43 A HN 0.506 nan 8.150 nan 0.000 0.512 44 P HA 0.494 nan 4.420 nan 0.000 0.285 44 P C -0.242 177.112 177.300 0.089 0.000 1.259 44 P CA -0.174 62.934 63.100 0.012 0.000 0.794 44 P CB 0.629 32.369 31.700 0.066 0.000 0.940 45 K N 2.874 123.302 120.400 0.046 0.000 2.144 45 K HA 0.332 4.652 4.320 0.000 0.000 0.270 45 K C -0.401 176.181 176.600 -0.030 0.000 1.005 45 K CA -0.574 55.711 56.287 -0.004 0.000 0.932 45 K CB 0.199 32.656 32.500 -0.071 0.000 1.021 45 K HN 0.491 nan 8.250 nan 0.000 0.462 46 L N 3.637 124.745 121.223 -0.192 0.000 2.281 46 L HA 0.368 4.708 4.340 0.000 0.000 0.285 46 L C 0.790 177.436 176.870 -0.374 0.000 1.074 46 L CA -0.554 53.993 54.840 -0.489 0.000 0.817 46 L CB 0.366 42.109 42.059 -0.526 0.000 1.168 46 L HN 0.830 nan 8.230 nan 0.000 0.434 47 L N 5.371 126.399 121.223 -0.326 0.000 2.347 47 L HA 0.295 4.635 4.340 0.000 0.000 0.196 47 L C 0.234 176.957 176.870 -0.245 0.000 1.072 47 L CA 0.226 54.923 54.840 -0.238 0.000 0.817 47 L CB -0.129 41.841 42.059 -0.148 0.000 1.029 47 L HN 0.338 nan 8.230 nan 0.000 0.478 48 I N -1.282 119.172 120.570 -0.194 0.000 2.603 48 I HA 0.354 4.524 4.170 0.000 0.000 0.300 48 I C -0.915 175.107 176.117 -0.159 0.000 1.017 48 I CA -0.733 60.516 61.300 -0.085 0.000 1.098 48 I CB 1.484 39.583 38.000 0.166 0.000 1.279 48 I HN -0.005 nan 8.210 nan 0.000 0.437 49 Y N 1.465 121.776 120.300 0.018 0.000 2.659 49 Y HA 0.520 5.070 4.550 0.000 0.000 0.333 49 Y C 1.027 176.933 175.900 0.010 0.000 1.064 49 Y CA -1.085 57.017 58.100 0.004 0.000 1.141 49 Y CB 1.945 40.409 38.460 0.008 0.000 1.316 49 Y HN 0.716 nan 8.280 nan 0.000 0.509 50 A N 1.116 124.068 122.820 0.219 0.000 2.665 50 A HA -0.172 4.148 4.320 0.000 0.000 0.301 50 A C 1.334 178.918 177.584 0.001 0.000 1.509 50 A CA 1.399 53.453 52.037 0.027 0.000 0.789 50 A CB -2.133 16.879 19.000 0.020 0.000 1.024 50 A HN 2.033 nan 8.150 nan 0.000 0.460 51 A N -2.763 120.048 122.820 -0.016 0.000 4.021 51 A HA -0.306 4.014 4.320 0.000 0.000 0.245 51 A C 2.396 180.074 177.584 0.157 0.000 0.552 51 A CA 3.230 55.282 52.037 0.025 0.000 1.122 51 A CB -2.167 16.863 19.000 0.049 0.000 1.249 51 A HN 2.598 nan 8.150 nan 0.000 0.655 52 S N -2.968 112.808 115.700 0.126 0.000 2.648 52 S HA 0.488 4.958 4.470 0.000 0.000 0.270 52 S C 0.532 175.190 174.600 0.097 0.000 1.082 52 S CA 1.238 59.506 58.200 0.113 0.000 1.116 52 S CB -0.202 63.054 63.200 0.093 0.000 1.040 52 S HN 1.434 nan 8.310 nan 0.000 0.572 53 S N 3.016 118.786 115.700 0.117 0.000 2.549 53 S HA 0.393 4.863 4.470 0.000 0.000 0.283 53 S C 0.050 174.699 174.600 0.081 0.000 1.320 53 S CA -0.576 57.689 58.200 0.108 0.000 1.058 53 S CB 0.028 63.314 63.200 0.143 0.000 0.882 53 S HN 0.507 nan 8.310 nan 0.000 0.498 54 L N 4.485 125.741 121.223 0.055 0.000 2.467 54 L HA 0.256 4.596 4.340 0.000 0.000 0.270 54 L C 0.150 177.021 176.870 0.002 0.000 1.205 54 L CA 0.560 55.415 54.840 0.025 0.000 0.828 54 L CB 0.704 42.786 42.059 0.038 0.000 1.101 54 L HN 0.734 nan 8.230 nan 0.000 0.479 55 Q N 1.754 121.518 119.800 -0.061 0.000 2.345 55 Q HA 0.324 4.664 4.340 0.000 0.000 0.268 55 Q C -0.269 175.694 176.000 -0.062 0.000 1.054 55 Q CA -0.728 55.023 55.803 -0.088 0.000 0.835 55 Q CB 2.213 30.806 28.738 -0.241 0.000 1.339 55 Q HN 0.726 nan 8.270 nan 0.000 0.447 56 S N -0.215 115.464 115.700 -0.035 0.000 2.572 56 S HA 0.115 4.585 4.470 0.000 0.000 0.262 56 S C 1.226 175.799 174.600 -0.045 0.000 1.375 56 S CA 0.773 58.959 58.200 -0.023 0.000 0.996 56 S CB 0.088 63.284 63.200 -0.007 0.000 0.892 56 S HN 0.985 nan 8.310 nan 0.000 0.562 57 G N -0.619 108.164 108.800 -0.029 0.000 2.353 57 G HA2 -0.284 3.676 3.960 0.000 0.000 0.258 57 G HA3 -0.284 3.676 3.960 0.000 0.000 0.258 57 G C 0.178 175.048 174.900 -0.051 0.000 1.013 57 G CA 0.371 45.448 45.100 -0.038 0.000 0.622 57 G HN 0.793 nan 8.290 nan 0.000 0.535 58 V N 4.317 124.192 119.914 -0.065 0.000 2.385 58 V HA 0.419 4.539 4.120 0.000 0.000 0.269 58 V C -1.303 174.809 176.094 0.030 0.000 1.043 58 V CA -1.345 60.905 62.300 -0.084 0.000 0.906 58 V CB 1.325 33.046 31.823 -0.170 0.000 0.995 58 V HN 0.271 nan 8.190 nan 0.000 0.467 59 P HA 0.022 nan 4.420 nan 0.000 0.264 59 P C 0.640 178.099 177.300 0.265 0.000 1.183 59 P CA 0.133 63.339 63.100 0.176 0.000 0.763 59 P CB 0.610 32.448 31.700 0.229 0.000 0.807 60 S N 2.244 118.034 115.700 0.150 0.000 2.786 60 S HA -0.046 4.424 4.470 0.000 0.000 0.223 60 S C 1.131 175.774 174.600 0.072 0.000 0.956 60 S CA -0.312 57.962 58.200 0.122 0.000 0.961 60 S CB -0.752 62.485 63.200 0.063 0.000 0.784 60 S HN 0.503 nan 8.310 nan 0.000 0.519 61 R N -0.166 120.354 120.500 0.034 0.000 2.339 61 R HA 0.206 4.546 4.340 0.000 0.000 0.199 61 R C -0.721 175.380 176.300 -0.332 0.000 1.018 61 R CA 0.296 56.283 56.100 -0.189 0.000 1.036 61 R CB -0.598 29.512 30.300 -0.317 0.000 0.899 61 R HN 0.414 nan 8.270 nan 0.000 0.473 62 F N 1.450 121.369 119.950 -0.051 0.000 2.402 62 F HA 0.353 4.880 4.527 0.000 0.000 0.355 62 F C 0.357 176.107 175.800 -0.083 0.000 1.123 62 F CA -0.602 57.352 58.000 -0.077 0.000 1.021 62 F CB 1.667 40.639 39.000 -0.046 0.000 1.160 62 F HN 0.035 nan 8.300 nan 0.000 0.451 63 S N 1.604 117.313 115.700 0.016 0.000 2.794 63 S HA 1.014 5.484 4.470 0.000 0.000 0.299 63 S C -0.596 173.957 174.600 -0.079 0.000 1.179 63 S CA -0.802 57.390 58.200 -0.012 0.000 0.838 63 S CB 1.946 65.137 63.200 -0.016 0.000 1.206 63 S HN 0.865 nan 8.310 nan 0.000 0.523 64 G N -0.376 108.412 108.800 -0.020 0.000 2.692 64 G HA2 0.740 4.700 3.960 0.000 0.000 0.291 64 G HA3 0.740 4.700 3.960 0.000 0.000 0.291 64 G C -1.154 173.792 174.900 0.077 0.000 1.423 64 G CA -0.245 44.866 45.100 0.018 0.000 0.843 64 G HN 1.777 nan 8.290 nan 0.000 0.486 65 S N -1.550 114.233 115.700 0.137 0.000 2.595 65 S HA 0.861 5.331 4.470 0.000 0.000 0.270 65 S C -0.006 174.692 174.600 0.164 0.000 1.145 65 S CA 0.248 58.519 58.200 0.119 0.000 0.825 65 S CB 1.210 64.441 63.200 0.052 0.000 1.107 65 S HN 2.799 nan 8.310 nan 0.000 0.461 66 G N 0.328 109.191 108.800 0.105 0.000 2.731 66 G HA2 0.300 4.260 3.960 0.000 0.000 0.686 66 G HA3 0.300 4.260 3.960 0.000 0.000 0.686 66 G C -0.318 174.649 174.900 0.110 0.000 1.395 66 G CA -0.185 44.946 45.100 0.052 0.000 0.870 66 G HN 1.953 nan 8.290 nan 0.000 0.591 67 S N 0.514 116.227 115.700 0.021 0.000 2.568 67 S HA 0.946 5.416 4.470 0.000 0.000 0.302 67 S C 1.291 175.853 174.600 -0.065 0.000 1.082 67 S CA 1.200 59.454 58.200 0.090 0.000 1.009 67 S CB 1.553 64.793 63.200 0.067 0.000 1.069 67 S HN 2.866 nan 8.310 nan 0.000 0.500 68 G N 2.221 111.072 108.800 0.086 0.000 4.024 68 G HA2 -0.273 3.687 3.960 0.000 0.000 0.206 68 G HA3 -0.273 3.687 3.960 0.000 0.000 0.206 68 G C 0.775 175.700 174.900 0.041 0.000 1.608 68 G CA 1.064 46.185 45.100 0.035 0.000 1.221 68 G HN 1.776 nan 8.290 nan 0.000 0.623 69 T N -3.348 110.957 114.554 -0.414 0.000 3.602 69 T HA 0.310 4.660 4.350 0.000 0.000 0.287 69 T C 0.112 174.533 174.700 -0.466 0.000 0.967 69 T CA 0.945 62.898 62.100 -0.245 0.000 1.111 69 T CB 0.656 69.461 68.868 -0.106 0.000 1.156 69 T HN 0.550 nan 8.240 nan 0.000 0.470 70 D N 0.724 120.764 120.400 -0.601 0.000 2.249 70 D HA 0.525 5.165 4.640 0.000 0.000 0.246 70 D C -1.439 174.494 176.300 -0.611 0.000 1.114 70 D CA -0.190 53.585 54.000 -0.376 0.000 0.854 70 D CB 0.726 41.409 40.800 -0.195 0.000 1.132 70 D HN 0.216 nan 8.370 nan 0.000 0.461 71 F N 0.389 120.418 119.950 0.133 0.000 2.599 71 F HA 0.381 4.908 4.527 0.000 0.000 0.311 71 F C 0.061 176.031 175.800 0.282 0.000 1.076 71 F CA -0.794 57.328 58.000 0.204 0.000 0.937 71 F CB 2.342 41.503 39.000 0.267 0.000 1.282 71 F HN -0.012 nan 8.300 nan 0.000 0.460 72 T N 1.986 116.761 114.554 0.369 0.000 2.937 72 T HA 0.536 4.886 4.350 0.000 0.000 0.297 72 T C -1.493 173.004 174.700 -0.338 0.000 0.991 72 T CA -0.400 61.732 62.100 0.053 0.000 0.990 72 T CB 1.607 70.473 68.868 -0.003 0.000 0.991 72 T HN 0.517 nan 8.240 nan 0.000 0.440 73 L N 3.904 124.580 121.223 -0.912 0.000 2.280 73 L HA 0.668 5.008 4.340 0.000 0.000 0.287 73 L C 0.106 176.605 176.870 -0.618 0.000 1.023 73 L CA -0.036 54.151 54.840 -1.088 0.000 0.819 73 L CB 1.284 42.123 42.059 -2.033 0.000 1.212 73 L HN 0.873 nan 8.230 nan 0.000 0.420 74 T N 2.698 117.011 114.554 -0.403 0.000 3.401 74 T HA 0.452 4.802 4.350 0.000 0.000 0.341 74 T C 0.209 174.716 174.700 -0.321 0.000 1.674 74 T CA -0.428 61.492 62.100 -0.301 0.000 1.600 74 T CB -0.671 68.067 68.868 -0.217 0.000 0.974 74 T HN 0.396 nan 8.240 nan 0.000 0.672 75 I N 2.859 123.196 120.570 -0.389 0.000 2.919 75 I HA -0.082 4.088 4.170 0.000 0.000 0.299 75 I C 1.789 177.675 176.117 -0.384 0.000 1.221 75 I CA 0.266 61.238 61.300 -0.548 0.000 1.424 75 I CB 0.450 38.162 38.000 -0.480 0.000 1.358 75 I HN 0.727 nan 8.210 nan 0.000 0.551 76 S N 2.776 118.242 115.700 -0.389 0.000 2.456 76 S HA 0.041 4.511 4.470 0.000 0.000 0.224 76 S C 0.676 175.162 174.600 -0.190 0.000 1.035 76 S CA 0.317 58.372 58.200 -0.242 0.000 0.940 76 S CB 0.133 63.213 63.200 -0.200 0.000 0.799 76 S HN 0.711 nan 8.310 nan 0.000 0.508 77 S N 1.055 116.628 115.700 -0.210 0.000 2.746 77 S HA 0.619 5.089 4.470 0.000 0.000 0.273 77 S C -0.787 173.732 174.600 -0.134 0.000 1.172 77 S CA -0.819 57.298 58.200 -0.138 0.000 1.116 77 S CB 0.774 63.915 63.200 -0.099 0.000 1.057 77 S HN 0.319 nan 8.310 nan 0.000 0.483 78 L N 2.641 123.802 121.223 -0.102 0.000 2.482 78 L HA 0.416 4.756 4.340 0.000 0.000 0.273 78 L C -0.171 176.701 176.870 0.003 0.000 1.228 78 L CA 0.910 55.718 54.840 -0.053 0.000 0.827 78 L CB 0.533 42.581 42.059 -0.019 0.000 1.099 78 L HN 0.689 nan 8.230 nan 0.000 0.494 79 Q N 3.057 122.896 119.800 0.064 0.000 2.315 79 Q HA 0.301 4.641 4.340 0.000 0.000 0.273 79 Q C -2.018 174.060 176.000 0.130 0.000 1.053 79 Q CA -1.811 54.044 55.803 0.086 0.000 0.817 79 Q CB 1.603 30.403 28.738 0.103 0.000 1.326 79 Q HN 0.303 nan 8.270 nan 0.000 0.423 80 P HA -0.224 nan 4.420 nan 0.000 0.221 80 P C 0.800 178.211 177.300 0.184 0.000 1.141 80 P CA 1.427 64.594 63.100 0.112 0.000 0.794 80 P CB 0.407 32.147 31.700 0.067 0.000 0.764 81 E N -1.374 118.937 120.200 0.185 0.000 2.472 81 E HA -0.049 4.301 4.350 0.000 0.000 0.196 81 E C 0.502 177.237 176.600 0.225 0.000 1.033 81 E CA 0.339 56.858 56.400 0.199 0.000 0.886 81 E CB -0.367 29.417 29.700 0.140 0.000 0.944 81 E HN 0.174 nan 8.360 nan 0.000 0.492 82 D N 1.325 121.891 120.400 0.276 0.000 2.340 82 D HA -0.001 4.639 4.640 0.000 0.000 0.220 82 D C 0.326 176.835 176.300 0.349 0.000 1.039 82 D CA -0.054 54.148 54.000 0.337 0.000 0.866 82 D CB -0.275 40.768 40.800 0.405 0.000 0.913 82 D HN 0.324 nan 8.370 nan 0.000 0.523 83 F N 1.642 121.689 119.950 0.162 0.000 2.552 83 F HA 0.405 4.932 4.527 0.000 0.000 0.342 83 F C -0.242 175.619 175.800 0.101 0.000 1.257 83 F CA -0.622 57.464 58.000 0.143 0.000 1.058 83 F CB -0.009 39.050 39.000 0.099 0.000 1.288 83 F HN -0.170 nan 8.300 nan 0.000 0.627 84 A N 3.171 125.931 122.820 -0.101 0.000 2.605 84 A HA 0.593 4.913 4.320 0.000 0.000 0.294 84 A C -0.306 177.174 177.584 -0.174 0.000 1.062 84 A CA -0.874 50.995 52.037 -0.279 0.000 0.682 84 A CB 0.669 19.453 19.000 -0.360 0.000 1.278 84 A HN 0.571 nan 8.150 nan 0.000 0.410 85 T N 1.017 115.518 114.554 -0.088 0.000 2.898 85 T HA 0.506 4.856 4.350 0.000 0.000 0.301 85 T C -0.721 173.987 174.700 0.013 0.000 1.049 85 T CA 0.781 62.937 62.100 0.092 0.000 1.095 85 T CB 0.028 69.043 68.868 0.246 0.000 0.976 85 T HN 0.383 nan 8.240 nan 0.000 0.539 86 Y N -0.414 119.991 120.300 0.175 0.000 2.536 86 Y HA 0.630 5.180 4.550 0.000 0.000 0.347 86 Y C -0.465 175.420 175.900 -0.025 0.000 1.000 86 Y CA -0.920 57.355 58.100 0.292 0.000 1.051 86 Y CB 1.676 40.324 38.460 0.314 0.000 1.259 86 Y HN 0.631 nan 8.280 nan 0.000 0.468 87 Y N -0.688 119.855 120.300 0.405 0.000 2.889 87 Y HA 0.671 5.221 4.550 0.000 0.000 0.317 87 Y C 0.095 175.727 175.900 -0.447 0.000 1.414 87 Y CA -0.796 57.307 58.100 0.004 0.000 1.091 87 Y CB 1.688 40.148 38.460 -0.000 0.000 1.358 87 Y HN 0.835 nan 8.280 nan 0.000 0.487 88 C N -0.843 118.217 119.300 -0.400 0.000 3.230 88 C HA 0.823 5.283 4.460 0.000 0.000 0.359 88 C C -1.139 173.340 174.990 -0.851 0.000 2.377 88 C CA -0.640 57.976 59.018 -0.670 0.000 1.124 88 C CB 1.611 28.875 27.740 -0.794 0.000 2.697 88 C HN 0.988 nan 8.230 nan 0.000 0.403 99 G N 2.628 111.482 108.800 0.091 0.000 2.557 99 G HA2 0.376 4.336 3.960 0.000 0.000 0.292 99 G HA3 0.376 4.336 3.960 0.000 0.000 0.292 99 G C 0.400 175.384 174.900 0.140 0.000 1.237 99 G CA 0.008 45.142 45.100 0.056 0.000 0.978 99 G HN 0.721 nan 8.290 nan 0.000 0.498 100 Q N -0.397 119.397 119.800 -0.010 0.000 1.969 100 Q HA 0.323 4.663 4.340 0.000 0.000 0.198 100 Q C 0.980 176.880 176.000 -0.167 0.000 0.978 100 Q CA 1.294 57.087 55.803 -0.016 0.000 0.830 100 Q CB -0.315 28.414 28.738 -0.015 0.000 0.896 100 Q HN 1.382 nan 8.270 nan 0.000 0.431 101 G N -0.994 107.574 108.800 -0.386 0.000 2.340 101 G HA2 0.183 4.143 3.960 0.000 0.000 0.282 101 G HA3 0.183 4.143 3.960 0.000 0.000 0.282 101 G C -1.313 173.463 174.900 -0.206 0.000 1.312 101 G CA -0.280 44.448 45.100 -0.621 0.000 0.942 101 G HN 0.225 nan 8.290 nan 0.000 0.495 102 T N 1.229 115.742 114.554 -0.068 0.000 4.111 102 T HA 0.318 4.668 4.350 0.000 0.000 0.346 102 T C -0.666 174.130 174.700 0.161 0.000 0.893 102 T CA -0.784 61.366 62.100 0.083 0.000 1.011 102 T CB 1.236 70.186 68.868 0.137 0.000 1.094 102 T HN 0.513 nan 8.240 nan 0.000 0.467 103 K N 2.842 123.318 120.400 0.127 0.000 2.121 103 K HA 0.181 4.501 4.320 0.000 0.000 0.235 103 K C 0.376 177.089 176.600 0.189 0.000 1.200 103 K CA -0.217 56.159 56.287 0.149 0.000 1.115 103 K CB 0.166 32.737 32.500 0.118 0.000 1.474 103 K HN 0.404 nan 8.250 nan 0.000 0.295 104 V N 2.759 122.830 119.914 0.261 0.000 1.983 104 V HA -0.096 4.024 4.120 0.000 0.000 0.237 104 V C 0.954 177.226 176.094 0.297 0.000 1.601 104 V CA 0.052 62.519 62.300 0.279 0.000 1.566 104 V CB -1.480 30.587 31.823 0.407 0.000 1.557 104 V HN 0.553 nan 8.190 nan 0.000 0.500 105 E N 2.821 123.166 120.200 0.242 0.000 2.438 105 E HA 0.288 4.638 4.350 0.000 0.000 0.261 105 E C -0.294 176.394 176.600 0.147 0.000 1.103 105 E CA 0.249 56.781 56.400 0.220 0.000 0.959 105 E CB 0.808 30.588 29.700 0.134 0.000 0.958 105 E HN 0.501 nan 8.360 nan 0.000 0.447 106 I N 0.000 120.609 120.570 0.066 0.000 2.984 106 I HA 0.000 4.170 4.170 0.000 0.000 0.288 106 I CA 0.000 61.320 61.300 0.033 0.000 1.566 106 I CB 0.000 38.035 38.000 0.057 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494