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 3a0c_1_C DATA FIRST_RESID 1 DATA SEQUENCE VNSLSSPNSL FTGHSLEVGP SYRLIMQGDc NFVLYDSGKP VWASNTGGLG DATA SEQUENCE SGcRLTLHNN GNLVIYDQSN RVIWQTKTNG KEDHYVLVLQ QDRNVVIYGP DATA SEQUENCE VVWATGSGP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.129 176.094 0.058 0.000 1.182 1 V CA 0.000 62.325 62.300 0.042 0.000 1.235 1 V CB 0.000 31.849 31.823 0.044 0.000 1.184 2 N N 0.732 119.469 118.700 0.062 0.000 2.416 2 N HA 0.204 4.944 4.740 -0.000 0.000 0.267 2 N C -0.229 175.332 175.510 0.086 0.000 1.294 2 N CA 0.228 53.324 53.050 0.078 0.000 0.891 2 N CB 1.577 40.111 38.487 0.078 0.000 1.238 2 N HN 0.864 nan 8.380 nan 0.000 0.508 3 S N -0.106 115.644 115.700 0.083 0.000 2.556 3 S HA 0.673 5.142 4.470 -0.000 0.000 0.271 3 S C -1.303 173.350 174.600 0.088 0.000 1.135 3 S CA -0.868 57.386 58.200 0.090 0.000 0.858 3 S CB 2.305 65.553 63.200 0.079 0.000 1.114 3 S HN 0.157 nan 8.310 nan 0.000 0.468 4 L N 2.535 123.814 121.223 0.094 0.000 2.446 4 L HA 0.726 5.066 4.340 -0.000 0.000 0.268 4 L C -0.476 176.445 176.870 0.085 0.000 0.975 4 L CA 0.071 54.960 54.840 0.081 0.000 0.848 4 L CB 1.965 44.066 42.059 0.070 0.000 1.225 4 L HN 1.011 nan 8.230 nan 0.000 0.410 5 S N 2.182 117.931 115.700 0.081 0.000 2.549 5 S HA 0.673 5.143 4.470 -0.000 0.000 0.297 5 S C -0.090 174.576 174.600 0.112 0.000 1.115 5 S CA -0.703 57.557 58.200 0.100 0.000 1.059 5 S CB 1.409 64.655 63.200 0.076 0.000 1.046 5 S HN 0.654 nan 8.310 nan 0.000 0.506 6 S N 3.551 119.355 115.700 0.174 0.000 2.563 6 S HA 0.178 4.648 4.470 -0.000 0.000 0.294 6 S C -1.817 172.916 174.600 0.222 0.000 1.279 6 S CA -0.412 57.914 58.200 0.210 0.000 1.069 6 S CB -0.091 63.307 63.200 0.330 0.000 0.828 6 S HN 0.749 nan 8.310 nan 0.000 0.497 7 P HA 0.268 nan 4.420 nan 0.000 0.263 7 P C -0.513 176.814 177.300 0.044 0.000 1.821 7 P CA -0.442 62.722 63.100 0.108 0.000 1.186 7 P CB 0.036 31.821 31.700 0.142 0.000 1.623 8 N N 0.685 119.413 118.700 0.046 0.000 2.297 8 N HA 0.232 4.972 4.740 -0.000 0.000 0.232 8 N C -0.057 175.413 175.510 -0.066 0.000 1.311 8 N CA 0.621 53.686 53.050 0.026 0.000 0.897 8 N CB 0.364 38.884 38.487 0.054 0.000 1.137 8 N HN 0.026 nan 8.380 nan 0.000 0.449 9 S N -0.236 115.389 115.700 -0.125 0.000 2.588 9 S HA 0.555 5.025 4.470 -0.000 0.000 0.275 9 S C -1.536 172.851 174.600 -0.354 0.000 1.130 9 S CA -0.809 57.175 58.200 -0.360 0.000 0.855 9 S CB 0.499 63.274 63.200 -0.709 0.000 1.116 9 S HN 0.356 nan 8.310 nan 0.000 0.472 10 L N 4.108 125.114 121.223 -0.362 0.000 2.313 10 L HA 0.486 4.826 4.340 -0.000 0.000 0.273 10 L C -0.853 175.818 176.870 -0.333 0.000 1.028 10 L CA -0.530 54.221 54.840 -0.148 0.000 0.871 10 L CB 0.234 42.286 42.059 -0.012 0.000 1.242 10 L HN 0.637 nan 8.230 nan 0.000 0.434 11 F N 0.564 120.320 119.950 -0.323 0.000 2.426 11 F HA 0.110 4.637 4.527 0.000 0.000 0.309 11 F C 1.599 177.182 175.800 -0.361 0.000 1.246 11 F CA -0.141 57.610 58.000 -0.415 0.000 1.229 11 F CB 0.231 38.910 39.000 -0.537 0.000 1.255 11 F HN 0.264 nan 8.300 nan 0.000 0.558 12 T N 1.387 115.948 114.554 0.011 0.000 2.866 12 T HA 0.301 4.651 4.350 -0.000 0.000 0.293 12 T C 1.004 175.757 174.700 0.089 0.000 1.005 12 T CA 1.316 63.444 62.100 0.047 0.000 1.162 12 T CB -0.194 68.712 68.868 0.064 0.000 0.968 12 T HN 1.000 nan 8.240 nan 0.000 0.530 13 G N 2.490 111.379 108.800 0.149 0.000 2.253 13 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.251 13 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.251 13 G C 0.086 175.177 174.900 0.318 0.000 0.998 13 G CA 0.055 45.280 45.100 0.208 0.000 0.621 13 G HN 0.869 nan 8.290 nan 0.000 0.524 14 H N 0.997 120.152 119.070 0.143 0.000 2.607 14 H HA 0.552 5.107 4.556 -0.000 0.000 0.367 14 H C 0.616 176.033 175.328 0.149 0.000 1.181 14 H CA 0.322 56.455 56.048 0.141 0.000 1.402 14 H CB 1.301 31.161 29.762 0.164 0.000 1.474 14 H HN 0.598 nan 8.280 nan 0.000 0.596 15 S N 1.626 117.472 115.700 0.244 0.000 2.588 15 S HA 0.481 4.951 4.470 -0.000 0.000 0.269 15 S C -1.344 173.348 174.600 0.152 0.000 1.157 15 S CA -1.103 57.217 58.200 0.201 0.000 0.824 15 S CB 1.360 64.659 63.200 0.164 0.000 1.126 15 S HN 0.414 nan 8.310 nan 0.000 0.464 16 L N 0.782 122.094 121.223 0.149 0.000 2.330 16 L HA 0.761 5.101 4.340 -0.000 0.000 0.271 16 L C -0.495 176.440 176.870 0.108 0.000 1.013 16 L CA -0.676 54.236 54.840 0.119 0.000 0.816 16 L CB 1.771 43.906 42.059 0.126 0.000 1.287 16 L HN 0.828 nan 8.230 nan 0.000 0.435 17 E N 1.130 121.385 120.200 0.091 0.000 2.343 17 E HA 0.672 5.022 4.350 -0.000 0.000 0.278 17 E C -1.553 175.093 176.600 0.077 0.000 0.910 17 E CA -0.549 55.905 56.400 0.090 0.000 0.757 17 E CB 3.429 33.167 29.700 0.065 0.000 1.218 17 E HN 0.212 nan 8.360 nan 0.000 0.435 18 V N 1.138 121.103 119.914 0.086 0.000 3.087 18 V HA 0.748 4.868 4.120 -0.000 0.000 0.306 18 V C -0.267 175.795 176.094 -0.053 0.000 1.187 18 V CA -0.409 61.920 62.300 0.048 0.000 0.999 18 V CB 2.144 34.028 31.823 0.101 0.000 1.049 18 V HN 0.776 nan 8.190 nan 0.000 0.431 19 G N 4.074 112.813 108.800 -0.102 0.000 2.636 19 G HA2 0.417 4.377 3.960 -0.000 0.000 0.246 19 G HA3 0.417 4.377 3.960 -0.000 0.000 0.246 19 G C -1.526 173.111 174.900 -0.439 0.000 1.216 19 G CA -0.237 44.730 45.100 -0.222 0.000 0.854 19 G HN 0.639 nan 8.290 nan 0.000 0.572 20 P HA -0.021 nan 4.420 nan 0.000 0.217 20 P C 0.705 177.780 177.300 -0.376 0.000 1.154 20 P CA 1.320 64.175 63.100 -0.409 0.000 0.841 20 P CB 0.449 31.965 31.700 -0.306 0.000 0.788 21 S N -2.437 112.917 115.700 -0.577 0.000 2.612 21 S HA 0.301 4.771 4.470 -0.000 0.000 0.203 21 S C -0.624 174.018 174.600 0.071 0.000 0.965 21 S CA -0.823 57.265 58.200 -0.187 0.000 1.157 21 S CB -1.296 61.874 63.200 -0.050 0.000 1.526 21 S HN 0.066 nan 8.310 nan 0.000 0.423 22 Y N 1.407 121.729 120.300 0.037 0.000 2.360 22 Y HA 0.731 5.281 4.550 -0.000 0.000 0.337 22 Y C 0.473 176.405 175.900 0.053 0.000 1.039 22 Y CA -1.400 56.727 58.100 0.044 0.000 1.109 22 Y CB 1.415 39.890 38.460 0.025 0.000 1.201 22 Y HN 0.238 nan 8.280 nan 0.000 0.458 23 R N 2.806 123.455 120.500 0.249 0.000 2.510 23 R HA 0.381 4.721 4.340 -0.000 0.000 0.294 23 R C -2.000 174.391 176.300 0.152 0.000 1.056 23 R CA -0.767 55.441 56.100 0.181 0.000 0.918 23 R CB 1.735 32.137 30.300 0.170 0.000 1.187 23 R HN 0.477 nan 8.270 nan 0.000 0.437 24 L N 4.530 125.806 121.223 0.089 0.000 2.264 24 L HA 0.543 4.883 4.340 -0.000 0.000 0.287 24 L C -0.896 176.021 176.870 0.078 0.000 1.039 24 L CA -0.473 54.353 54.840 -0.023 0.000 0.829 24 L CB 0.780 42.816 42.059 -0.039 0.000 1.211 24 L HN 0.763 nan 8.230 nan 0.000 0.427 25 I N 4.847 125.460 120.570 0.071 0.000 2.530 25 I HA 0.417 4.587 4.170 -0.000 0.000 0.297 25 I C -0.689 175.603 176.117 0.293 0.000 1.011 25 I CA -1.023 60.401 61.300 0.207 0.000 1.107 25 I CB 2.000 40.133 38.000 0.220 0.000 1.285 25 I HN 0.751 nan 8.210 nan 0.000 0.436 26 M N 7.080 126.895 119.600 0.357 0.000 2.365 26 M HA 0.332 4.812 4.480 -0.000 0.000 0.350 26 M C -0.556 175.862 176.300 0.196 0.000 1.274 26 M CA 0.104 55.603 55.300 0.330 0.000 1.252 26 M CB 0.096 32.804 32.600 0.179 0.000 1.297 26 M HN 0.519 nan 8.290 nan 0.000 0.438 27 Q N 1.781 121.684 119.800 0.173 0.000 2.535 27 Q HA 0.305 4.645 4.340 -0.000 0.000 0.228 27 Q C 1.216 177.269 176.000 0.089 0.000 1.062 27 Q CA 0.382 56.260 55.803 0.124 0.000 0.967 27 Q CB 0.461 29.267 28.738 0.114 0.000 1.273 27 Q HN 0.932 nan 8.270 nan 0.000 0.554 28 G N 0.778 109.622 108.800 0.074 0.000 2.534 28 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 28 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 28 G C 0.560 175.487 174.900 0.046 0.000 1.128 28 G CA 0.719 45.854 45.100 0.058 0.000 0.784 28 G HN 0.785 nan 8.290 nan 0.000 0.542 29 D N -1.161 119.265 120.400 0.042 0.000 2.328 29 D HA 0.051 4.691 4.640 -0.000 0.000 0.221 29 D C 1.102 177.415 176.300 0.022 0.000 1.072 29 D CA -0.150 53.867 54.000 0.029 0.000 0.850 29 D CB -0.698 40.115 40.800 0.023 0.000 0.922 29 D HN 0.152 nan 8.370 nan 0.000 0.516 30 c N -0.658 117.961 118.600 0.030 0.000 4.741 30 c HA -0.203 4.367 4.570 -0.000 0.000 0.252 30 c C 0.392 174.481 174.090 -0.002 0.000 1.314 30 c CA 0.027 56.368 56.329 0.020 0.000 1.567 30 c CB -3.031 39.489 42.510 0.016 0.000 1.662 30 c HN 0.574 nan 8.230 nan 0.000 0.684 31 N N 0.539 119.240 118.700 0.002 0.000 2.422 31 N HA 0.484 5.224 4.740 -0.000 0.000 0.264 31 N C -0.789 174.731 175.510 0.017 0.000 1.063 31 N CA -0.116 52.908 53.050 -0.043 0.000 0.959 31 N CB 0.240 38.692 38.487 -0.059 0.000 1.087 31 N HN 0.288 nan 8.380 nan 0.000 0.483 32 F N 5.560 125.364 119.950 -0.243 0.000 2.350 32 F HA 0.426 4.953 4.527 0.000 0.000 0.365 32 F C -0.420 175.296 175.800 -0.141 0.000 1.122 32 F CA -0.833 57.059 58.000 -0.180 0.000 1.139 32 F CB 0.269 39.100 39.000 -0.281 0.000 1.220 32 F HN 0.158 nan 8.300 nan 0.000 0.499 33 V N 7.999 127.678 119.914 -0.391 0.000 2.823 33 V HA 0.648 4.768 4.120 -0.000 0.000 0.312 33 V C -1.954 173.859 176.094 -0.469 0.000 1.072 33 V CA -0.957 61.079 62.300 -0.441 0.000 0.937 33 V CB 1.995 33.526 31.823 -0.486 0.000 1.013 33 V HN 0.649 nan 8.190 nan 0.000 0.430 34 L N 6.808 127.825 121.223 -0.343 0.000 2.265 34 L HA 0.618 4.958 4.340 -0.000 0.000 0.289 34 L C -1.305 175.359 176.870 -0.342 0.000 1.033 34 L CA 0.040 54.724 54.840 -0.260 0.000 0.814 34 L CB 0.775 42.753 42.059 -0.136 0.000 1.203 34 L HN 0.703 nan 8.230 nan 0.000 0.423 35 Y N 2.984 123.269 120.300 -0.024 0.000 2.361 35 Y HA 0.462 5.012 4.550 -0.000 0.000 0.332 35 Y C -0.057 175.879 175.900 0.061 0.000 1.101 35 Y CA -0.454 57.652 58.100 0.011 0.000 1.137 35 Y CB 1.437 39.909 38.460 0.020 0.000 1.207 35 Y HN 0.543 nan 8.280 nan 0.000 0.463 36 D N 1.273 121.811 120.400 0.231 0.000 2.420 36 D HA 0.217 4.857 4.640 -0.000 0.000 0.255 36 D C -0.393 176.036 176.300 0.216 0.000 1.185 36 D CA -0.218 53.934 54.000 0.253 0.000 0.904 36 D CB 0.573 41.459 40.800 0.142 0.000 1.102 36 D HN 0.576 nan 8.370 nan 0.000 0.534 37 S N 2.246 118.064 115.700 0.196 0.000 3.587 37 S HA -0.141 4.329 4.470 -0.000 0.000 0.337 37 S C 1.217 175.872 174.600 0.092 0.000 1.119 37 S CA 1.270 59.537 58.200 0.112 0.000 0.976 37 S CB -1.436 61.819 63.200 0.090 0.000 0.922 37 S HN 1.144 nan 8.310 nan 0.000 0.503 38 G N 0.340 109.211 108.800 0.118 0.000 2.176 38 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.232 38 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.232 38 G C -0.227 174.792 174.900 0.198 0.000 0.986 38 G CA 0.520 45.663 45.100 0.072 0.000 0.643 38 G HN 0.898 nan 8.290 nan 0.000 0.522 39 K N 1.734 122.271 120.400 0.228 0.000 2.240 39 K HA 0.532 4.852 4.320 -0.000 0.000 0.271 39 K C -2.617 174.081 176.600 0.163 0.000 1.018 39 K CA -2.178 54.217 56.287 0.180 0.000 0.874 39 K CB 2.073 34.633 32.500 0.099 0.000 1.098 39 K HN 0.053 nan 8.250 nan 0.000 0.458 40 P HA -0.011 nan 4.420 nan 0.000 0.275 40 P C 0.627 177.841 177.300 -0.145 0.000 1.276 40 P CA -0.308 62.649 63.100 -0.239 0.000 0.782 40 P CB 1.043 32.584 31.700 -0.265 0.000 0.851 41 V N 0.562 120.397 119.914 -0.131 0.000 3.471 41 V HA 0.381 4.501 4.120 -0.000 0.000 0.258 41 V C 0.179 176.284 176.094 0.019 0.000 1.192 41 V CA 0.171 62.439 62.300 -0.053 0.000 1.116 41 V CB -0.748 31.043 31.823 -0.053 0.000 0.792 41 V HN 0.482 nan 8.190 nan 0.000 0.459 42 W N -0.775 120.369 121.300 -0.260 0.000 3.248 42 W HA 0.723 5.383 4.660 -0.000 0.000 0.311 42 W C -1.238 175.093 176.519 -0.312 0.000 1.258 42 W CA 0.100 57.301 57.345 -0.239 0.000 1.191 42 W CB 1.506 30.833 29.460 -0.221 0.000 1.389 42 W HN 0.156 nan 8.180 nan 0.000 0.561 43 A N 1.492 123.497 122.820 -1.359 0.000 2.599 43 A HA 0.468 4.788 4.320 -0.000 0.000 0.294 43 A C 0.126 176.749 177.584 -1.600 0.000 1.055 43 A CA 0.002 51.310 52.037 -1.214 0.000 0.683 43 A CB 0.928 19.550 19.000 -0.629 0.000 1.278 43 A HN 1.127 nan 8.150 nan 0.000 0.412 44 S N 1.083 116.130 115.700 -1.087 0.000 2.561 44 S HA -0.003 4.467 4.470 -0.000 0.000 0.225 44 S C 0.614 174.923 174.600 -0.485 0.000 0.977 44 S CA 0.822 58.490 58.200 -0.887 0.000 0.926 44 S CB -0.425 62.048 63.200 -1.211 0.000 0.769 44 S HN 1.055 nan 8.310 nan 0.000 0.533 45 N N 1.175 119.624 118.700 -0.418 0.000 2.714 45 N HA -0.125 4.615 4.740 -0.000 0.000 0.250 45 N C 0.313 175.738 175.510 -0.141 0.000 1.117 45 N CA 1.468 54.375 53.050 -0.239 0.000 0.719 45 N CB -2.114 36.262 38.487 -0.185 0.000 1.081 45 N HN 0.870 nan 8.380 nan 0.000 0.557 46 T N -3.444 111.018 114.554 -0.155 0.000 3.186 46 T HA 0.324 4.674 4.350 -0.000 0.000 0.257 46 T C 1.046 175.715 174.700 -0.052 0.000 1.029 46 T CA 0.119 62.176 62.100 -0.073 0.000 0.916 46 T CB 0.369 69.200 68.868 -0.060 0.000 1.041 46 T HN 0.369 nan 8.240 nan 0.000 0.562 47 G N 0.323 109.084 108.800 -0.065 0.000 2.254 47 G HA2 0.398 4.358 3.960 -0.000 0.000 0.253 47 G HA3 0.398 4.358 3.960 -0.000 0.000 0.253 47 G C 1.191 176.080 174.900 -0.018 0.000 1.246 47 G CA -0.009 45.069 45.100 -0.037 0.000 0.946 47 G HN 1.165 nan 8.290 nan 0.000 0.474 48 G N 1.410 110.208 108.800 -0.004 0.000 2.176 48 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 48 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 48 G C 1.095 176.000 174.900 0.008 0.000 0.979 48 G CA 0.447 45.549 45.100 0.003 0.000 0.641 48 G HN 0.739 nan 8.290 nan 0.000 0.530 49 L N 0.190 121.419 121.223 0.009 0.000 2.558 49 L HA 0.482 4.822 4.340 -0.000 0.000 0.225 49 L C 1.464 178.350 176.870 0.026 0.000 1.128 49 L CA 0.812 55.663 54.840 0.017 0.000 0.868 49 L CB 0.028 42.100 42.059 0.021 0.000 1.006 49 L HN 0.557 nan 8.230 nan 0.000 0.454 50 G N -1.630 107.186 108.800 0.027 0.000 2.550 50 G HA2 0.494 4.454 3.960 -0.000 0.000 0.293 50 G HA3 0.494 4.454 3.960 -0.000 0.000 0.293 50 G C -1.581 173.341 174.900 0.035 0.000 1.402 50 G CA -0.305 44.816 45.100 0.036 0.000 0.784 50 G HN -0.164 nan 8.290 nan 0.000 0.482 51 S N -1.443 114.282 115.700 0.041 0.000 2.542 51 S HA 0.630 5.100 4.470 -0.000 0.000 0.293 51 S C 0.720 175.350 174.600 0.050 0.000 1.089 51 S CA 0.490 58.715 58.200 0.040 0.000 0.961 51 S CB 1.606 64.827 63.200 0.034 0.000 1.062 51 S HN 2.388 nan 8.310 nan 0.000 0.483 52 G N 0.993 109.823 108.800 0.051 0.000 2.323 52 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.292 52 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.292 52 G C 0.309 175.257 174.900 0.080 0.000 1.040 52 G CA 0.042 45.180 45.100 0.063 0.000 0.942 52 G HN 0.774 nan 8.290 nan 0.000 0.506 53 c N -0.112 118.528 118.600 0.067 0.000 2.656 53 c HA 0.746 5.316 4.570 -0.000 0.000 0.391 53 c C 1.038 175.149 174.090 0.035 0.000 1.300 53 c CA 0.011 56.377 56.329 0.060 0.000 2.302 53 c CB 0.491 43.022 42.510 0.036 0.000 2.655 53 c HN 0.900 nan 8.230 nan 0.000 0.656 54 R N 1.364 121.861 120.500 -0.006 0.000 2.698 54 R HA 0.761 5.101 4.340 -0.000 0.000 0.275 54 R C -1.829 174.361 176.300 -0.183 0.000 1.001 54 R CA -0.840 55.165 56.100 -0.159 0.000 0.896 54 R CB 1.015 31.139 30.300 -0.294 0.000 1.218 54 R HN 0.518 nan 8.270 nan 0.000 0.462 55 L N 1.667 122.704 121.223 -0.309 0.000 2.276 55 L HA 0.450 4.790 4.340 -0.000 0.000 0.286 55 L C -1.169 175.519 176.870 -0.304 0.000 1.024 55 L CA 0.223 54.851 54.840 -0.354 0.000 0.826 55 L CB 1.931 43.605 42.059 -0.642 0.000 1.211 55 L HN 0.796 nan 8.230 nan 0.000 0.422 56 T N 5.781 120.204 114.554 -0.219 0.000 2.794 56 T HA 0.481 4.831 4.350 -0.000 0.000 0.280 56 T C -0.800 173.701 174.700 -0.331 0.000 0.987 56 T CA -0.290 61.651 62.100 -0.264 0.000 0.993 56 T CB 1.407 70.147 68.868 -0.212 0.000 0.939 56 T HN 0.444 nan 8.240 nan 0.000 0.449 57 L N 5.216 126.282 121.223 -0.262 0.000 2.277 57 L HA 0.377 4.717 4.340 -0.000 0.000 0.284 57 L C -0.091 176.675 176.870 -0.173 0.000 1.028 57 L CA -0.397 54.336 54.840 -0.180 0.000 0.835 57 L CB -0.067 41.965 42.059 -0.045 0.000 1.215 57 L HN 0.630 nan 8.230 nan 0.000 0.425 58 H N 3.009 122.086 119.070 0.011 0.000 2.671 58 H HA 0.182 4.738 4.556 -0.000 0.000 0.372 58 H C 0.501 175.844 175.328 0.025 0.000 1.227 58 H CA -0.160 55.899 56.048 0.019 0.000 1.426 58 H CB 0.783 30.544 29.762 -0.001 0.000 1.480 58 H HN 0.555 nan 8.280 nan 0.000 0.611 59 N N 1.149 119.965 118.700 0.193 0.000 2.609 59 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 59 N C 0.829 176.456 175.510 0.194 0.000 1.157 59 N CA 0.436 53.587 53.050 0.168 0.000 0.918 59 N CB -0.001 38.488 38.487 0.004 0.000 0.978 59 N HN 0.564 nan 8.380 nan 0.000 0.448 60 N N -0.755 117.957 118.700 0.019 0.000 2.236 60 N HA 0.099 4.839 4.740 -0.000 0.000 0.196 60 N C 1.055 176.194 175.510 -0.618 0.000 1.114 60 N CA 0.568 53.553 53.050 -0.109 0.000 0.859 60 N CB 0.240 38.690 38.487 -0.061 0.000 0.982 60 N HN 0.103 nan 8.380 nan 0.000 0.493 61 G N 0.052 108.296 108.800 -0.926 0.000 2.176 61 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.232 61 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.232 61 G C -0.260 174.398 174.900 -0.403 0.000 0.986 61 G CA 0.002 44.446 45.100 -1.094 0.000 0.643 61 G HN 0.624 nan 8.290 nan 0.000 0.522 62 N N 0.320 118.894 118.700 -0.210 0.000 2.444 62 N HA 0.528 5.268 4.740 -0.000 0.000 0.271 62 N C -0.293 175.194 175.510 -0.039 0.000 1.069 62 N CA -0.477 52.518 53.050 -0.092 0.000 0.965 62 N CB 0.931 39.406 38.487 -0.019 0.000 1.092 62 N HN 0.281 nan 8.380 nan 0.000 0.476 63 L N 5.160 126.337 121.223 -0.077 0.000 2.265 63 L HA 0.527 4.867 4.340 -0.000 0.000 0.289 63 L C -1.205 175.645 176.870 -0.033 0.000 1.033 63 L CA -0.477 54.338 54.840 -0.042 0.000 0.814 63 L CB 0.922 43.012 42.059 0.051 0.000 1.203 63 L HN 0.307 nan 8.230 nan 0.000 0.423 64 V N 6.060 125.929 119.914 -0.075 0.000 2.769 64 V HA 0.506 4.626 4.120 -0.000 0.000 0.312 64 V C -0.074 175.909 176.094 -0.185 0.000 1.061 64 V CA -0.675 61.530 62.300 -0.158 0.000 0.931 64 V CB 2.095 33.712 31.823 -0.344 0.000 1.010 64 V HN 0.538 nan 8.190 nan 0.000 0.433 65 I N 3.635 124.133 120.570 -0.120 0.000 2.330 65 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 65 I C -1.238 174.761 176.117 -0.196 0.000 1.001 65 I CA -0.384 60.856 61.300 -0.099 0.000 1.193 65 I CB 1.158 39.172 38.000 0.023 0.000 1.345 65 I HN 0.538 nan 8.210 nan 0.000 0.461 66 Y N 4.067 124.376 120.300 0.014 0.000 2.409 66 Y HA 0.275 4.825 4.550 0.001 0.000 0.339 66 Y C 0.358 176.271 175.900 0.023 0.000 1.033 66 Y CA -0.994 57.123 58.100 0.028 0.000 1.094 66 Y CB 1.131 39.606 38.460 0.025 0.000 1.210 66 Y HN 0.583 nan 8.280 nan 0.000 0.456 67 D N -0.203 120.313 120.400 0.193 0.000 2.440 67 D HA 0.027 4.666 4.640 -0.000 0.000 0.269 67 D C 0.786 177.156 176.300 0.117 0.000 1.249 67 D CA -0.339 53.734 54.000 0.121 0.000 1.055 67 D CB 0.381 41.235 40.800 0.089 0.000 1.104 67 D HN 0.616 nan 8.370 nan 0.000 0.561 68 Q N -1.328 118.522 119.800 0.083 0.000 2.369 68 Q HA -0.014 4.326 4.340 -0.000 0.000 0.206 68 Q C 0.659 176.693 176.000 0.058 0.000 0.963 68 Q CA 0.646 56.491 55.803 0.070 0.000 0.894 68 Q CB 0.073 28.843 28.738 0.053 0.000 0.965 68 Q HN 0.388 nan 8.270 nan 0.000 0.475 69 S N 0.958 116.696 115.700 0.063 0.000 2.582 69 S HA 0.117 4.587 4.470 -0.000 0.000 0.234 69 S C -0.206 174.431 174.600 0.061 0.000 0.961 69 S CA -0.262 57.969 58.200 0.051 0.000 0.953 69 S CB 0.280 63.507 63.200 0.046 0.000 0.800 69 S HN 0.420 nan 8.310 nan 0.000 0.471 70 N N 2.179 120.928 118.700 0.081 0.000 2.747 70 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 70 N C -0.551 175.097 175.510 0.230 0.000 1.107 70 N CA 0.654 53.762 53.050 0.097 0.000 0.707 70 N CB -0.902 37.570 38.487 -0.025 0.000 1.054 70 N HN 0.543 nan 8.380 nan 0.000 0.555 71 R N -0.037 120.590 120.500 0.211 0.000 2.357 71 R HA 0.374 4.714 4.340 -0.000 0.000 0.296 71 R C 0.149 176.556 176.300 0.178 0.000 1.052 71 R CA -0.681 55.522 56.100 0.172 0.000 0.988 71 R CB 1.204 31.563 30.300 0.099 0.000 1.025 71 R HN -0.130 nan 8.270 nan 0.000 0.469 72 V N 5.765 125.744 119.914 0.107 0.000 2.377 72 V HA -0.045 4.075 4.120 -0.000 0.000 0.254 72 V C 1.532 177.614 176.094 -0.020 0.000 1.060 72 V CA 0.339 62.607 62.300 -0.052 0.000 1.068 72 V CB 0.039 31.822 31.823 -0.067 0.000 1.113 72 V HN 0.709 nan 8.190 nan 0.000 0.484 73 I N 3.403 123.970 120.570 -0.005 0.000 2.584 73 I HA 0.122 4.292 4.170 -0.000 0.000 0.255 73 I C 0.464 176.676 176.117 0.158 0.000 1.145 73 I CA 0.940 62.279 61.300 0.064 0.000 1.462 73 I CB -0.201 37.840 38.000 0.068 0.000 1.102 73 I HN 0.735 nan 8.210 nan 0.000 0.433 74 W N 1.718 122.943 121.300 -0.125 0.000 3.275 74 W HA 0.450 5.109 4.660 -0.000 0.000 0.306 74 W C -1.784 174.652 176.519 -0.137 0.000 1.259 74 W CA -0.541 56.746 57.345 -0.096 0.000 1.194 74 W CB 0.700 30.128 29.460 -0.054 0.000 1.375 74 W HN 0.059 nan 8.180 nan 0.000 0.564 75 Q N 1.384 120.729 119.800 -0.757 0.000 2.479 75 Q HA 0.299 4.639 4.340 -0.000 0.000 0.276 75 Q C -0.346 175.022 176.000 -1.053 0.000 0.989 75 Q CA -0.150 55.209 55.803 -0.740 0.000 0.864 75 Q CB 1.911 30.426 28.738 -0.372 0.000 1.444 75 Q HN 0.530 nan 8.270 nan 0.000 0.388 76 T N -1.398 112.675 114.554 -0.803 0.000 3.067 76 T HA 0.005 4.355 4.350 -0.000 0.000 0.261 76 T C 0.898 175.401 174.700 -0.329 0.000 1.110 76 T CA 0.760 62.532 62.100 -0.547 0.000 1.113 76 T CB -0.164 68.530 68.868 -0.290 0.000 0.917 76 T HN 0.887 nan 8.240 nan 0.000 0.499 77 K N 1.289 121.516 120.400 -0.289 0.000 3.088 77 K HA -0.177 4.143 4.320 -0.000 0.000 0.273 77 K C 0.106 176.615 176.600 -0.151 0.000 1.111 77 K CA 1.130 57.301 56.287 -0.194 0.000 0.803 77 K CB -2.015 30.375 32.500 -0.184 0.000 1.226 77 K HN 0.712 nan 8.250 nan 0.000 0.485 78 T N -0.406 114.055 114.554 -0.156 0.000 3.256 78 T HA 0.127 4.477 4.350 -0.000 0.000 0.237 78 T C 0.073 174.678 174.700 -0.159 0.000 0.908 78 T CA -0.433 61.586 62.100 -0.135 0.000 0.966 78 T CB -0.485 68.306 68.868 -0.129 0.000 1.134 78 T HN 0.334 nan 8.240 nan 0.000 0.573 79 N N 0.698 119.315 118.700 -0.139 0.000 2.434 79 N HA 0.521 5.261 4.740 -0.000 0.000 0.272 79 N C 0.228 175.676 175.510 -0.103 0.000 1.040 79 N CA -0.629 52.332 53.050 -0.148 0.000 0.956 79 N CB 1.904 40.324 38.487 -0.112 0.000 1.108 79 N HN 0.405 nan 8.380 nan 0.000 0.481 80 G N 1.521 110.262 108.800 -0.099 0.000 3.366 80 G HA2 0.172 4.132 3.960 -0.000 0.000 0.179 80 G HA3 0.172 4.132 3.960 -0.000 0.000 0.179 80 G C -0.881 174.045 174.900 0.043 0.000 1.143 80 G CA -0.659 44.435 45.100 -0.010 0.000 0.810 80 G HN 0.649 nan 8.290 nan 0.000 0.697 81 K N 1.225 121.698 120.400 0.122 0.000 2.453 81 K HA 0.089 4.409 4.320 -0.000 0.000 0.280 81 K C -0.300 176.410 176.600 0.184 0.000 1.045 81 K CA 0.154 56.521 56.287 0.132 0.000 1.059 81 K CB 0.570 33.146 32.500 0.127 0.000 0.901 81 K HN 0.285 nan 8.250 nan 0.000 0.475 82 E N 4.406 124.661 120.200 0.091 0.000 2.161 82 E HA -0.053 4.297 4.350 -0.000 0.000 0.263 82 E C -0.818 175.803 176.600 0.036 0.000 1.185 82 E CA 0.576 57.015 56.400 0.065 0.000 0.938 82 E CB 0.227 29.933 29.700 0.011 0.000 1.023 82 E HN 0.731 nan 8.360 nan 0.000 0.433 83 D N 2.567 123.003 120.400 0.060 0.000 4.269 83 D HA 0.171 4.811 4.640 -0.000 0.000 0.211 83 D C -0.905 175.208 176.300 -0.312 0.000 1.635 83 D CA -0.285 53.647 54.000 -0.113 0.000 1.197 83 D CB 0.653 41.391 40.800 -0.105 0.000 1.592 83 D HN 0.463 nan 8.370 nan 0.000 0.558 84 H N -0.609 118.437 119.070 -0.040 0.000 2.947 84 H HA 0.409 4.965 4.556 -0.000 0.000 0.354 84 H C -1.080 174.159 175.328 -0.148 0.000 1.085 84 H CA -0.211 55.854 56.048 0.029 0.000 1.253 84 H CB 1.004 30.765 29.762 -0.002 0.000 1.757 84 H HN 0.269 nan 8.280 nan 0.000 0.523 85 Y N 0.332 120.738 120.300 0.177 0.000 2.693 85 Y HA 0.571 5.121 4.550 -0.000 0.000 0.331 85 Y C -0.248 175.730 175.900 0.131 0.000 1.092 85 Y CA -0.965 57.217 58.100 0.137 0.000 1.131 85 Y CB 1.878 40.398 38.460 0.100 0.000 1.318 85 Y HN 0.332 nan 8.280 nan 0.000 0.510 86 V N 1.912 122.013 119.914 0.311 0.000 3.012 86 V HA 0.526 4.646 4.120 -0.000 0.000 0.307 86 V C -1.868 174.359 176.094 0.221 0.000 1.166 86 V CA -0.946 61.488 62.300 0.222 0.000 0.974 86 V CB 2.228 34.158 31.823 0.179 0.000 1.040 86 V HN 0.679 nan 8.190 nan 0.000 0.428 87 L N 6.486 127.806 121.223 0.161 0.000 2.298 87 L HA 0.757 5.097 4.340 -0.000 0.000 0.284 87 L C -1.353 175.603 176.870 0.143 0.000 1.013 87 L CA -0.415 54.504 54.840 0.132 0.000 0.824 87 L CB 1.577 43.695 42.059 0.098 0.000 1.221 87 L HN 0.557 nan 8.230 nan 0.000 0.418 88 V N 5.922 125.932 119.914 0.160 0.000 2.409 88 V HA 0.277 4.397 4.120 -0.000 0.000 0.291 88 V C -0.210 175.947 176.094 0.106 0.000 1.020 88 V CA -0.651 61.744 62.300 0.159 0.000 0.848 88 V CB 1.725 33.697 31.823 0.248 0.000 0.990 88 V HN 0.589 nan 8.190 nan 0.000 0.430 89 L N 6.103 127.380 121.223 0.090 0.000 2.283 89 L HA 0.466 4.806 4.340 -0.000 0.000 0.287 89 L C 0.146 177.075 176.870 0.098 0.000 1.073 89 L CA 0.515 55.394 54.840 0.066 0.000 0.822 89 L CB 0.649 42.755 42.059 0.078 0.000 1.186 89 L HN 0.713 nan 8.230 nan 0.000 0.436 90 Q N 3.048 122.903 119.800 0.091 0.000 2.221 90 Q HA 0.238 4.577 4.340 -0.000 0.000 0.242 90 Q C 0.458 176.566 176.000 0.180 0.000 0.940 90 Q CA -0.475 55.398 55.803 0.116 0.000 0.896 90 Q CB 1.298 30.097 28.738 0.101 0.000 1.226 90 Q HN 0.631 nan 8.270 nan 0.000 0.463 91 Q N 0.858 120.754 119.800 0.159 0.000 2.364 91 Q HA -0.170 4.170 4.340 -0.000 0.000 0.209 91 Q C 0.672 176.838 176.000 0.276 0.000 0.977 91 Q CA 1.166 57.081 55.803 0.187 0.000 0.885 91 Q CB 0.165 28.951 28.738 0.080 0.000 0.941 91 Q HN 0.618 nan 8.270 nan 0.000 0.464 92 D N -0.761 119.749 120.400 0.182 0.000 2.319 92 D HA -0.074 4.566 4.640 -0.000 0.000 0.230 92 D C 0.467 176.809 176.300 0.069 0.000 1.094 92 D CA -0.029 54.052 54.000 0.136 0.000 0.856 92 D CB -0.048 40.795 40.800 0.072 0.000 0.915 92 D HN 0.103 nan 8.370 nan 0.000 0.517 93 R N -1.365 119.169 120.500 0.057 0.000 3.977 93 R HA -0.214 4.125 4.340 -0.000 0.000 0.428 93 R C -0.445 175.703 176.300 -0.255 0.000 1.079 93 R CA 0.807 56.687 56.100 -0.366 0.000 1.269 93 R CB -1.864 27.946 30.300 -0.817 0.000 1.856 93 R HN 0.259 nan 8.270 nan 0.000 0.551 94 N N 0.229 118.855 118.700 -0.124 0.000 2.499 94 N HA 0.249 4.989 4.740 -0.000 0.000 0.281 94 N C -0.863 174.566 175.510 -0.135 0.000 1.098 94 N CA -0.135 52.831 53.050 -0.140 0.000 0.979 94 N CB 1.434 39.871 38.487 -0.083 0.000 1.121 94 N HN 0.050 nan 8.380 nan 0.000 0.466 95 V N 3.923 123.704 119.914 -0.221 0.000 2.333 95 V HA 0.353 4.473 4.120 -0.000 0.000 0.274 95 V C -0.176 175.810 176.094 -0.179 0.000 1.028 95 V CA -0.636 61.549 62.300 -0.192 0.000 0.851 95 V CB 0.984 32.624 31.823 -0.306 0.000 1.000 95 V HN 0.392 nan 8.190 nan 0.000 0.456 96 V N 6.160 126.006 119.914 -0.113 0.000 2.715 96 V HA 0.551 4.671 4.120 -0.000 0.000 0.310 96 V C -0.154 175.827 176.094 -0.189 0.000 1.054 96 V CA -0.716 61.448 62.300 -0.227 0.000 0.928 96 V CB 2.423 33.994 31.823 -0.419 0.000 1.007 96 V HN 0.620 nan 8.190 nan 0.000 0.437 97 I N 3.496 123.921 120.570 -0.242 0.000 2.339 97 I HA 0.474 4.644 4.170 -0.000 0.000 0.290 97 I C -1.136 174.900 176.117 -0.135 0.000 0.994 97 I CA -0.354 60.903 61.300 -0.072 0.000 1.191 97 I CB 1.145 39.130 38.000 -0.025 0.000 1.343 97 I HN 0.549 nan 8.210 nan 0.000 0.458 98 Y N 3.736 124.125 120.300 0.148 0.000 2.509 98 Y HA 0.843 5.393 4.550 -0.000 0.000 0.341 98 Y C 0.635 176.650 175.900 0.191 0.000 1.038 98 Y CA -0.629 57.556 58.100 0.141 0.000 1.089 98 Y CB 2.404 40.910 38.460 0.078 0.000 1.241 98 Y HN 0.645 nan 8.280 nan 0.000 0.468 99 G N 1.528 110.483 108.800 0.258 0.000 2.347 99 G HA2 0.376 4.336 3.960 -0.000 0.000 0.303 99 G HA3 0.376 4.336 3.960 -0.000 0.000 0.303 99 G C -3.249 171.545 174.900 -0.176 0.000 1.481 99 G CA -1.151 43.822 45.100 -0.210 0.000 0.914 99 G HN 0.350 nan 8.290 nan 0.000 0.638 100 P HA 0.486 nan 4.420 nan 0.000 0.312 100 P C 0.414 177.566 177.300 -0.247 0.000 1.307 100 P CA -0.468 62.287 63.100 -0.576 0.000 0.738 100 P CB 0.198 31.703 31.700 -0.324 0.000 1.422 101 V N -1.618 118.202 119.914 -0.156 0.000 2.614 101 V HA 0.119 4.239 4.120 -0.000 0.000 0.291 101 V C 0.665 176.759 176.094 0.001 0.000 1.049 101 V CA -0.013 62.262 62.300 -0.042 0.000 1.038 101 V CB 0.580 32.401 31.823 -0.003 0.000 0.980 101 V HN 0.256 nan 8.190 nan 0.000 0.481 102 V N 3.267 123.211 119.914 0.051 0.000 3.212 102 V HA 0.364 4.484 4.120 -0.000 0.000 0.244 102 V C 0.235 176.457 176.094 0.213 0.000 1.151 102 V CA 0.787 63.146 62.300 0.098 0.000 1.119 102 V CB 0.414 32.287 31.823 0.085 0.000 0.838 102 V HN 1.018 nan 8.190 nan 0.000 0.470 103 W N -1.212 120.070 121.300 -0.030 0.000 3.153 103 W HA 0.651 5.311 4.660 0.000 0.000 0.316 103 W C -1.565 174.937 176.519 -0.029 0.000 1.255 103 W CA -0.114 57.216 57.345 -0.025 0.000 1.192 103 W CB 1.238 30.683 29.460 -0.025 0.000 1.400 103 W HN -0.022 nan 8.180 nan 0.000 0.568 104 A N 1.146 123.452 122.820 -0.856 0.000 2.606 104 A HA 0.536 4.856 4.320 -0.000 0.000 0.293 104 A C 0.283 177.044 177.584 -1.372 0.000 1.082 104 A CA 0.034 51.584 52.037 -0.812 0.000 0.685 104 A CB 1.172 19.934 19.000 -0.398 0.000 1.284 104 A HN 0.994 nan 8.150 nan 0.000 0.408 105 T N -1.958 112.067 114.554 -0.882 0.000 3.014 105 T HA 0.374 4.724 4.350 -0.000 0.000 0.263 105 T C 1.562 176.046 174.700 -0.361 0.000 1.078 105 T CA 1.332 63.065 62.100 -0.613 0.000 1.135 105 T CB -0.110 68.613 68.868 -0.240 0.000 0.895 105 T HN 2.669 nan 8.240 nan 0.000 0.480 106 G N 1.292 109.911 108.800 -0.302 0.000 2.143 106 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.249 106 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.249 106 G C 1.032 175.855 174.900 -0.129 0.000 0.981 106 G CA 0.829 45.811 45.100 -0.196 0.000 0.665 106 G HN 1.092 nan 8.290 nan 0.000 0.528 107 S N -0.798 114.829 115.700 -0.121 0.000 2.561 107 S HA 0.494 4.964 4.470 -0.000 0.000 0.225 107 S C 1.256 175.819 174.600 -0.062 0.000 0.977 107 S CA 1.112 59.268 58.200 -0.074 0.000 0.926 107 S CB 0.622 63.789 63.200 -0.055 0.000 0.769 107 S HN 1.798 nan 8.310 nan 0.000 0.533 108 G N 1.505 110.258 108.800 -0.078 0.000 2.766 108 G HA2 0.644 4.604 3.960 -0.000 0.000 0.288 108 G HA3 0.644 4.604 3.960 -0.000 0.000 0.288 108 G C -2.807 172.047 174.900 -0.077 0.000 1.408 108 G CA -1.321 43.740 45.100 -0.065 0.000 0.852 108 G HN 0.232 nan 8.290 nan 0.000 0.487 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 109 P CB 0.000 31.671 31.700 -0.048 0.000 0.726