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 1uff_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGYRA LYPFEARNHD EMSFNSGDII QVDEKTVGEP GWLYGSFQGN DATA SEQUENCE FGWFPCNYVE KMPSSENEKA VSPKKALLPP TVSLSATSGP SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 1 G C 0.000 174.894 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 S N 0.569 116.268 115.700 -0.001 0.000 2.611 2 S HA 0.133 4.610 4.470 0.011 0.000 0.270 2 S C -0.732 173.875 174.600 0.012 0.000 1.131 2 S CA -0.508 57.697 58.200 0.008 0.000 0.826 2 S CB 1.775 64.980 63.200 0.008 0.000 1.095 2 S HN -0.535 7.774 8.310 -0.001 0.000 0.461 3 S N 1.684 117.396 115.700 0.019 0.000 3.349 3 S HA -0.270 4.215 4.470 0.025 0.000 0.437 3 S C -0.104 174.507 174.600 0.018 0.000 0.771 3 S CA 1.338 59.550 58.200 0.020 0.000 1.354 3 S CB -0.655 62.554 63.200 0.016 0.000 1.126 3 S HN 0.402 8.726 8.310 0.023 0.000 0.687 4 G N 2.060 110.874 108.800 0.023 0.000 2.673 4 G HA2 -0.241 3.733 3.960 0.022 0.000 0.566 4 G HA3 -0.241 3.729 3.960 0.016 0.000 0.566 4 G C -0.705 174.209 174.900 0.024 0.000 1.170 4 G CA -0.394 44.719 45.100 0.021 0.000 1.242 4 G HN -0.075 8.233 8.290 0.029 0.000 0.568 5 S N 3.220 118.940 115.700 0.033 0.000 3.650 5 S HA -0.400 4.101 4.470 0.051 0.000 0.800 5 S C -0.569 174.062 174.600 0.052 0.000 1.435 5 S CA 1.493 59.719 58.200 0.043 0.000 1.244 5 S CB 0.614 63.833 63.200 0.031 0.000 0.437 5 S HN 0.202 8.532 8.310 0.034 0.000 0.571 6 S N 0.917 116.667 115.700 0.083 0.000 3.066 6 S HA 0.102 4.595 4.470 0.038 0.000 0.235 6 S C -0.422 174.161 174.600 -0.028 0.000 0.995 6 S CA 0.269 58.518 58.200 0.081 0.000 0.835 6 S CB 2.544 65.924 63.200 0.301 0.000 0.814 6 S HN 0.071 8.443 8.310 0.103 0.000 0.594 7 G N 2.455 111.285 108.800 0.051 0.000 3.391 7 G HA2 -0.230 3.742 3.960 0.021 0.000 0.683 7 G HA3 -0.230 3.675 3.960 -0.091 0.000 0.683 7 G C -2.392 172.381 174.900 -0.212 0.000 1.071 7 G CA -0.350 44.725 45.100 -0.042 0.000 0.904 7 G HN 0.005 8.415 8.290 0.201 0.000 0.452 8 Y N 2.748 122.982 120.300 -0.111 0.000 2.581 8 Y HA 0.178 4.665 4.550 -0.105 0.000 0.345 8 Y C -1.873 173.907 175.900 -0.199 0.000 1.036 8 Y CA -0.851 57.161 58.100 -0.146 0.000 1.042 8 Y CB 5.067 43.416 38.460 -0.186 0.000 1.289 8 Y HN -0.400 7.947 8.280 0.112 0.000 0.471 9 R N 1.975 122.456 120.500 -0.031 0.000 2.409 9 R HA 0.417 4.673 4.340 -0.140 0.000 0.313 9 R C -1.251 174.980 176.300 -0.115 0.000 0.953 9 R CA -1.664 54.374 56.100 -0.102 0.000 0.849 9 R CB 3.036 33.283 30.300 -0.088 0.000 1.171 9 R HN 0.063 8.339 8.270 0.009 0.000 0.458 10 A N 7.292 130.004 122.820 -0.180 0.000 2.515 10 A HA -0.083 4.201 4.320 -0.059 0.000 0.263 10 A C -0.777 176.789 177.584 -0.029 0.000 1.096 10 A CA 0.549 52.548 52.037 -0.064 0.000 0.769 10 A CB 0.143 19.178 19.000 0.059 0.000 1.040 10 A HN 0.276 8.271 8.150 -0.258 0.000 0.505 11 L N 6.500 127.690 121.223 -0.055 0.000 1.973 11 L HA -0.186 3.964 4.340 -0.316 0.000 0.208 11 L C 0.829 177.437 176.870 -0.438 0.000 1.073 11 L CA 3.373 58.009 54.840 -0.341 0.000 0.746 11 L CB 0.350 42.121 42.059 -0.480 0.000 0.891 11 L HN 0.206 8.452 8.230 0.027 0.000 0.433 12 Y N -5.879 114.500 120.300 0.132 0.000 2.549 12 Y HA 0.257 4.854 4.550 0.078 0.000 0.339 12 Y C -2.235 173.777 175.900 0.187 0.000 1.053 12 Y CA -3.537 54.641 58.100 0.130 0.000 1.105 12 Y CB 0.321 38.835 38.460 0.090 0.000 1.258 12 Y HN -0.720 7.723 8.280 0.271 0.000 0.478 13 P HA 0.018 4.599 4.420 0.050 -0.131 0.280 13 P C -1.885 175.446 177.300 0.052 0.000 1.300 13 P CA -0.142 63.017 63.100 0.098 0.000 0.785 13 P CB -0.110 31.628 31.700 0.064 0.000 0.874 14 F N 6.073 125.788 119.950 -0.392 0.000 2.480 14 F HA 0.284 4.690 4.527 -0.201 0.000 0.329 14 F C -2.185 173.317 175.800 -0.497 0.000 1.091 14 F CA -1.675 56.039 58.000 -0.477 0.000 0.972 14 F CB 4.158 42.648 39.000 -0.851 0.000 1.150 14 F HN -0.014 8.009 8.300 -0.461 0.000 0.467 15 E N 4.618 124.292 120.200 -0.877 0.000 2.183 15 E HA 0.180 4.391 4.350 -0.232 0.000 0.271 15 E C -1.595 174.707 176.600 -0.495 0.000 0.919 15 E CA -2.609 53.496 56.400 -0.492 0.000 0.781 15 E CB 3.055 32.547 29.700 -0.346 0.000 1.140 15 E HN 0.262 7.821 8.360 -1.335 0.000 0.402 16 A N 5.236 128.048 122.820 -0.013 0.000 2.770 16 A HA -0.081 4.692 4.320 0.481 -0.165 0.292 16 A C -0.095 177.514 177.584 0.042 0.000 1.604 16 A CA 0.962 53.109 52.037 0.184 0.000 1.271 16 A CB -0.437 18.684 19.000 0.200 0.000 1.075 16 A HN 0.556 8.717 8.150 0.018 0.000 0.573 17 R N 2.136 122.631 120.500 -0.009 0.000 3.534 17 R HA 0.095 4.404 4.340 -0.052 0.000 0.312 17 R C -1.368 174.940 176.300 0.014 0.000 1.419 17 R CA 0.012 56.085 56.100 -0.045 0.000 1.262 17 R CB -0.332 29.889 30.300 -0.132 0.000 1.437 17 R HN -0.020 8.403 8.270 0.008 -0.149 0.627 18 N N -2.041 116.686 118.700 0.044 0.000 3.506 18 N HA 0.089 4.751 4.740 -0.131 0.000 0.331 18 N C 0.066 175.563 175.510 -0.022 0.000 1.631 18 N CA -0.893 52.140 53.050 -0.027 0.000 0.786 18 N CB 0.913 39.438 38.487 0.064 0.000 2.023 18 N HN -0.795 7.562 8.380 0.085 0.074 0.621 19 H N -0.212 118.893 119.070 0.059 0.000 2.281 19 H HA -0.179 4.407 4.556 0.050 0.000 0.310 19 H C 0.212 175.596 175.328 0.094 0.000 1.052 19 H CA 2.230 58.309 56.048 0.052 0.000 1.331 19 H CB 0.547 30.317 29.762 0.012 0.000 1.419 19 H HN 0.259 8.521 8.280 -0.031 0.000 0.518 20 D N -1.636 118.918 120.400 0.258 0.000 3.133 20 D HA 0.065 4.854 4.640 0.249 0.000 0.288 20 D C -1.544 174.951 176.300 0.326 0.000 1.346 20 D CA -0.668 53.491 54.000 0.266 0.000 0.934 20 D CB -1.609 39.347 40.800 0.260 0.000 1.042 20 D HN 0.270 8.783 8.370 0.238 0.000 0.506 21 E N -1.329 119.044 120.200 0.289 0.000 2.250 21 E HA 0.134 4.715 4.350 0.385 0.000 0.265 21 E C -1.025 175.777 176.600 0.337 0.000 1.033 21 E CA -0.921 55.683 56.400 0.339 0.000 0.888 21 E CB 1.970 31.878 29.700 0.346 0.000 1.151 21 E HN -0.645 7.805 8.360 0.245 0.057 0.412 22 M N 0.189 120.017 119.600 0.380 0.000 2.471 22 M HA 0.218 4.868 4.480 0.283 0.000 0.309 22 M C -2.193 174.333 176.300 0.378 0.000 1.186 22 M CA -0.599 54.919 55.300 0.363 0.000 1.008 22 M CB 2.636 35.478 32.600 0.404 0.000 1.551 22 M HN 0.225 8.762 8.290 0.412 0.000 0.477 23 S N -0.627 115.279 115.700 0.343 0.000 2.672 23 S HA 0.371 5.018 4.470 0.091 -0.122 0.291 23 S C -1.273 173.522 174.600 0.324 0.000 1.145 23 S CA -1.220 57.103 58.200 0.204 0.000 1.013 23 S CB 1.661 64.936 63.200 0.124 0.000 1.017 23 S HN -0.158 8.352 8.310 0.333 0.000 0.487 24 F N -0.664 119.350 119.950 0.106 0.000 2.713 24 F HA 0.352 4.971 4.527 0.155 0.000 0.311 24 F C -3.059 172.739 175.800 -0.005 0.000 1.141 24 F CA -1.371 56.623 58.000 -0.009 0.000 0.939 24 F CB 1.362 40.118 39.000 -0.407 0.000 1.325 24 F HN 0.385 8.328 8.300 -0.594 0.000 0.453 25 N N -0.587 118.204 118.700 0.150 0.000 2.525 25 N HA 0.363 5.130 4.740 0.045 0.000 0.288 25 N C -1.480 174.098 175.510 0.113 0.000 1.242 25 N CA -1.337 51.770 53.050 0.096 0.000 0.905 25 N CB 3.373 41.913 38.487 0.088 0.000 1.258 25 N HN -0.251 8.425 8.380 0.175 -0.191 0.551 26 S N -2.051 113.700 115.700 0.084 0.000 2.576 26 S HA -0.202 4.493 4.470 0.051 -0.195 0.276 26 S C 1.493 176.096 174.600 0.005 0.000 1.339 26 S CA 1.340 59.563 58.200 0.038 0.000 1.039 26 S CB 0.700 63.904 63.200 0.008 0.000 0.902 26 S HN -0.004 8.353 8.310 0.080 0.000 0.516 27 G N 1.765 110.546 108.800 -0.032 0.000 2.137 27 G HA2 -0.447 3.486 3.960 -0.045 0.000 0.237 27 G HA3 -0.447 3.505 3.960 -0.014 0.000 0.237 27 G C -1.599 173.286 174.900 -0.026 0.000 1.002 27 G CA 0.044 45.126 45.100 -0.030 0.000 0.702 27 G HN 0.382 8.639 8.290 -0.054 0.000 0.515 28 D N 0.531 120.884 120.400 -0.078 0.000 2.492 28 D HA 0.328 4.971 4.640 0.005 0.000 0.248 28 D C -0.851 175.295 176.300 -0.256 0.000 1.101 28 D CA -1.260 52.665 54.000 -0.124 0.000 0.840 28 D CB 2.055 42.703 40.800 -0.253 0.000 1.209 28 D HN -0.684 7.600 8.370 -0.100 0.026 0.524 29 I N 2.738 123.245 120.570 -0.105 0.000 2.710 29 I HA 0.130 4.424 4.170 -0.130 -0.203 0.286 29 I C 0.299 176.294 176.117 -0.203 0.000 1.181 29 I CA -1.035 60.202 61.300 -0.105 0.000 1.430 29 I CB -0.133 37.864 38.000 -0.005 0.000 1.367 29 I HN 0.512 8.728 8.210 0.010 0.000 0.577 30 I N 6.401 126.830 120.570 -0.236 0.000 2.390 30 I HA 0.160 4.145 4.170 -0.308 0.000 0.283 30 I C -1.071 174.993 176.117 -0.089 0.000 1.016 30 I CA -1.876 59.231 61.300 -0.323 0.000 1.151 30 I CB -0.073 37.503 38.000 -0.707 0.000 1.293 30 I HN 1.167 9.150 8.210 -0.155 0.135 0.458 31 Q N 8.082 127.875 119.800 -0.010 0.000 2.903 31 Q HA -0.093 4.283 4.340 0.059 0.000 0.243 31 Q C -0.555 175.450 176.000 0.008 0.000 1.366 31 Q CA -0.013 55.810 55.803 0.033 0.000 0.898 31 Q CB -1.683 27.085 28.738 0.051 0.000 1.718 31 Q HN 0.515 8.810 8.270 0.041 0.000 0.557 32 V N 4.706 124.650 119.914 0.050 0.000 2.572 32 V HA -0.299 3.791 4.120 -0.050 0.000 0.291 32 V C -0.842 175.277 176.094 0.042 0.000 1.039 32 V CA 0.754 63.059 62.300 0.009 0.000 1.055 32 V CB 0.564 32.320 31.823 -0.111 0.000 0.969 32 V HN 0.514 8.766 8.190 0.154 0.030 0.482 33 D N 9.310 129.695 120.400 -0.024 0.000 2.411 33 D HA 0.064 4.724 4.640 0.034 0.000 0.225 33 D C -0.401 175.924 176.300 0.041 0.000 1.156 33 D CA -0.549 53.459 54.000 0.013 0.000 0.874 33 D CB 0.284 41.085 40.800 0.002 0.000 1.034 33 D HN -0.044 8.264 8.370 -0.104 0.000 0.502 34 E N 6.883 127.127 120.200 0.075 0.000 2.773 34 E HA -0.059 4.339 4.350 0.080 0.000 0.302 34 E C -0.692 175.950 176.600 0.069 0.000 1.574 34 E CA 0.548 56.999 56.400 0.085 0.000 1.775 34 E CB -1.653 28.116 29.700 0.115 0.000 1.413 34 E HN 0.343 8.754 8.360 0.086 0.000 0.471 35 K N -2.947 117.492 120.400 0.066 0.000 2.937 35 K HA 0.197 4.554 4.320 0.061 0.000 0.194 35 K C -0.044 176.602 176.600 0.077 0.000 1.589 35 K CA 0.082 56.408 56.287 0.064 0.000 1.303 35 K CB 2.006 34.539 32.500 0.055 0.000 1.864 35 K HN 0.021 8.226 8.250 0.064 0.084 0.608 36 T N 5.327 119.935 114.554 0.090 0.000 2.871 36 T HA -0.127 4.286 4.350 0.105 0.000 0.296 36 T C -0.570 174.224 174.700 0.157 0.000 0.998 36 T CA 1.885 64.054 62.100 0.115 0.000 1.162 36 T CB 0.359 69.310 68.868 0.139 0.000 0.947 36 T HN -0.206 8.086 8.240 0.085 0.000 0.536 37 V N 3.185 123.204 119.914 0.176 0.000 2.715 37 V HA 0.165 4.420 4.120 0.224 0.000 0.310 37 V C -0.237 175.984 176.094 0.212 0.000 1.054 37 V CA -0.765 61.649 62.300 0.190 0.000 0.928 37 V CB 1.605 33.490 31.823 0.103 0.000 1.007 37 V HN -0.042 8.232 8.190 0.140 0.000 0.437 38 G N 5.318 114.206 108.800 0.147 0.000 3.307 38 G HA2 -0.069 3.820 3.960 -0.119 0.000 0.147 38 G HA3 -0.069 3.676 3.960 -0.358 0.000 0.147 38 G C -0.860 173.938 174.900 -0.170 0.000 1.183 38 G CA 0.368 45.395 45.100 -0.120 0.000 1.485 38 G HN 0.039 8.429 8.290 0.166 0.000 0.726 39 E N 1.464 121.468 120.200 -0.327 0.000 2.425 39 E HA 0.248 4.483 4.350 -0.191 0.000 0.258 39 E C 0.211 176.868 176.600 0.095 0.000 1.151 39 E CA -1.070 55.238 56.400 -0.153 0.000 0.958 39 E CB -0.138 29.406 29.700 -0.260 0.000 0.968 39 E HN 0.055 7.989 8.360 -0.710 0.000 0.451 40 P HA 0.005 4.487 4.420 0.103 0.000 0.203 40 P C 0.042 177.443 177.300 0.168 0.000 1.211 40 P CA 0.852 64.037 63.100 0.141 0.000 0.913 40 P CB 0.300 32.068 31.700 0.112 0.000 0.745 41 G N -0.341 108.553 108.800 0.157 0.000 3.541 41 G HA2 0.071 4.038 3.960 0.011 0.000 0.253 41 G HA3 0.071 3.983 3.960 -0.081 0.000 0.253 41 G C -1.515 173.281 174.900 -0.173 0.000 1.017 41 G CA -0.603 44.493 45.100 -0.007 0.000 1.832 41 G HN 0.334 8.738 8.290 0.190 0.000 0.649 42 W N 0.697 122.012 121.300 0.025 0.000 3.107 42 W HA 0.255 4.906 4.660 -0.014 0.000 0.331 42 W C -1.592 174.896 176.519 -0.053 0.000 1.204 42 W CA -0.276 57.080 57.345 0.018 0.000 1.184 42 W CB 3.885 33.398 29.460 0.090 0.000 1.421 42 W HN -0.510 7.767 8.180 0.267 0.063 0.544 43 L N 0.501 121.618 121.223 -0.177 0.000 2.385 43 L HA 0.478 4.668 4.340 -0.250 0.000 0.273 43 L C -2.199 173.908 176.870 -1.272 0.000 0.990 43 L CA -1.085 53.340 54.840 -0.693 0.000 0.821 43 L CB 3.952 45.567 42.059 -0.740 0.000 1.279 43 L HN 1.194 9.145 8.230 -0.279 0.111 0.412 44 Y N 4.374 124.118 120.300 -0.927 0.000 2.341 44 Y HA 0.583 4.681 4.550 -0.984 -0.138 0.337 44 Y C -1.187 174.475 175.900 -0.397 0.000 1.014 44 Y CA -1.413 56.079 58.100 -1.014 0.000 1.111 44 Y CB 2.706 40.086 38.460 -1.799 0.000 1.194 44 Y HN 0.385 8.427 8.280 -0.397 0.000 0.462 45 G N 3.625 112.088 108.800 -0.562 0.000 2.866 45 G HA2 0.446 4.291 3.960 -0.317 0.000 0.289 45 G HA3 0.446 4.384 3.960 -0.038 0.000 0.289 45 G C -2.744 171.907 174.900 -0.415 0.000 1.396 45 G CA -0.536 44.370 45.100 -0.323 0.000 0.848 45 G HN -0.233 7.701 8.290 -0.594 0.000 0.515 46 S N -0.640 114.974 115.700 -0.144 0.000 2.733 46 S HA 0.604 5.264 4.470 0.144 -0.104 0.294 46 S C -2.089 172.569 174.600 0.096 0.000 1.149 46 S CA -0.154 58.100 58.200 0.090 0.000 1.034 46 S CB 2.113 65.445 63.200 0.220 0.000 1.015 46 S HN -0.160 7.979 8.310 -0.097 0.113 0.486 47 F N 4.582 124.385 119.950 -0.246 0.000 2.639 47 F HA 0.474 5.058 4.527 -0.160 -0.153 0.339 47 F C -1.231 174.364 175.800 -0.341 0.000 1.071 47 F CA -3.274 54.576 58.000 -0.249 0.000 0.994 47 F CB 3.935 42.787 39.000 -0.246 0.000 1.341 47 F HN 1.090 9.177 8.300 -0.157 0.119 0.498 48 Q N 3.244 122.245 119.800 -1.332 0.000 2.751 48 Q HA -0.397 3.602 4.340 -0.569 0.000 0.338 48 Q C 0.559 176.149 176.000 -0.684 0.000 1.085 48 Q CA 2.007 57.231 55.803 -0.964 0.000 1.123 48 Q CB -0.576 27.472 28.738 -1.151 0.000 0.975 48 Q HN 0.685 7.497 8.270 -2.430 0.000 0.399 49 G N 3.541 112.044 108.800 -0.495 0.000 2.439 49 G HA2 -0.339 3.523 3.960 -0.163 0.000 0.305 49 G HA3 -0.339 3.512 3.960 -0.183 0.000 0.305 49 G C -0.967 173.517 174.900 -0.693 0.000 0.966 49 G CA 0.564 45.414 45.100 -0.417 0.000 0.890 49 G HN 0.500 8.618 8.290 -0.287 0.000 0.513 50 N N 0.048 118.023 118.700 -1.208 0.000 2.519 50 N HA 0.299 4.792 4.740 -0.412 0.000 0.286 50 N C -2.224 172.779 175.510 -0.844 0.000 1.079 50 N CA -0.423 52.224 53.050 -0.672 0.000 0.878 50 N CB 2.918 41.372 38.487 -0.056 0.000 1.375 50 N HN 0.371 7.721 8.380 -1.478 0.144 0.514 51 F N 1.271 121.284 119.950 0.105 0.000 2.579 51 F HA 0.545 5.036 4.527 -0.060 0.000 0.325 51 F C -0.875 175.014 175.800 0.148 0.000 1.162 51 F CA -1.515 56.506 58.000 0.035 0.000 0.946 51 F CB 2.807 41.819 39.000 0.020 0.000 1.211 51 F HN 0.261 8.543 8.300 -0.029 0.000 0.447 52 G N 1.237 110.196 108.800 0.264 0.000 2.619 52 G HA2 0.336 4.703 3.960 0.568 0.000 0.305 52 G HA3 0.336 4.503 3.960 0.403 0.035 0.305 52 G C -3.232 171.895 174.900 0.378 0.000 1.330 52 G CA 0.227 45.580 45.100 0.422 0.000 0.789 52 G HN -0.500 7.839 8.290 0.083 0.000 0.487 53 W N -1.504 120.012 121.300 0.359 0.000 2.376 53 W HA 0.448 5.388 4.660 0.285 -0.109 0.312 53 W C -0.683 176.028 176.519 0.321 0.000 1.060 53 W CA -0.739 56.759 57.345 0.256 0.000 1.221 53 W CB 1.506 30.977 29.460 0.020 0.000 1.281 53 W HN -0.445 8.121 8.180 0.643 0.000 0.456 54 F N -0.831 119.393 119.950 0.457 0.000 2.575 54 F HA 0.644 5.295 4.527 0.207 0.000 0.330 54 F C -2.397 173.527 175.800 0.206 0.000 1.056 54 F CA -4.039 54.092 58.000 0.217 0.000 0.964 54 F CB 0.976 39.943 39.000 -0.055 0.000 1.258 54 F HN 0.971 8.999 8.300 -0.454 0.000 0.484 55 P HA 0.166 4.163 4.420 -0.705 0.000 0.276 55 P C -0.453 176.901 177.300 0.090 0.000 1.235 55 P CA -1.152 61.762 63.100 -0.310 0.000 0.772 55 P CB 0.208 31.700 31.700 -0.348 0.000 0.871 56 C N 3.768 123.040 119.300 -0.047 0.000 2.551 56 C HA -0.109 4.480 4.460 0.216 0.000 0.369 56 C C -0.625 174.422 174.990 0.096 0.000 1.154 56 C CA 0.254 59.318 59.018 0.077 0.000 1.456 56 C CB -2.023 25.721 27.740 0.007 0.000 2.037 56 C HN 0.229 8.318 8.230 -0.234 0.000 0.547 57 N N 4.843 123.654 118.700 0.185 0.000 2.523 57 N HA -0.092 4.712 4.740 0.108 0.000 0.294 57 N C -0.861 174.762 175.510 0.188 0.000 0.764 57 N CA 0.905 54.042 53.050 0.144 0.000 1.116 57 N CB 0.063 38.604 38.487 0.090 0.000 2.231 57 N HN -0.360 8.176 8.380 0.262 0.000 1.362 58 Y N -0.429 119.945 120.300 0.124 0.000 2.173 58 Y HA -0.350 4.378 4.550 0.296 0.000 0.282 58 Y C 0.659 176.622 175.900 0.106 0.000 1.192 58 Y CA 3.556 61.767 58.100 0.186 0.000 1.176 58 Y CB 0.507 39.072 38.460 0.175 0.000 0.969 58 Y HN -0.453 8.188 8.280 0.602 0.000 0.519 59 V N -8.330 111.683 119.914 0.166 0.000 2.785 59 V HA 0.169 4.409 4.120 -0.001 -0.120 0.300 59 V C -0.930 175.246 176.094 0.137 0.000 1.062 59 V CA -1.840 60.474 62.300 0.025 0.000 1.029 59 V CB 0.843 32.508 31.823 -0.263 0.000 1.024 59 V HN -0.526 7.769 8.190 0.186 0.006 0.477 60 E N 1.898 122.183 120.200 0.142 0.000 2.244 60 E HA 0.327 4.771 4.350 0.156 0.000 0.260 60 E C -0.819 175.818 176.600 0.061 0.000 0.884 60 E CA -2.088 54.380 56.400 0.114 0.000 0.777 60 E CB 2.125 31.832 29.700 0.012 0.000 1.197 60 E HN -0.101 8.314 8.360 0.090 0.000 0.416 61 K N 7.469 127.870 120.400 0.001 0.000 2.504 61 K HA -0.347 3.309 4.320 -1.107 0.000 0.278 61 K C -0.292 176.142 176.600 -0.276 0.000 1.025 61 K CA 1.233 57.253 56.287 -0.446 0.000 1.093 61 K CB 0.244 32.531 32.500 -0.354 0.000 0.873 61 K HN 0.465 8.803 8.250 0.146 0.000 0.483 62 M N 7.253 126.656 119.600 -0.328 0.000 2.471 62 M HA 0.279 4.674 4.480 -0.142 0.000 0.309 62 M C -1.678 174.522 176.300 -0.167 0.000 1.186 62 M CA -2.327 52.859 55.300 -0.190 0.000 1.008 62 M CB 0.248 32.755 32.600 -0.155 0.000 1.551 62 M HN -0.384 7.617 8.290 -0.482 0.000 0.477 63 P HA 0.206 4.572 4.420 -0.090 0.000 0.274 63 P C -0.489 176.763 177.300 -0.080 0.000 1.237 63 P CA -0.750 62.298 63.100 -0.086 0.000 0.793 63 P CB 0.567 32.230 31.700 -0.063 0.000 0.977 64 S N 2.885 118.546 115.700 -0.066 0.000 3.864 64 S HA -0.087 4.346 4.470 -0.061 0.000 0.202 64 S C -0.737 173.838 174.600 -0.041 0.000 1.402 64 S CA 0.035 58.203 58.200 -0.053 0.000 1.072 64 S CB -1.509 61.665 63.200 -0.044 0.000 1.383 64 S HN 0.285 8.559 8.310 -0.061 0.000 0.458 65 S N 0.045 115.720 115.700 -0.042 0.000 3.572 65 S HA -0.298 4.152 4.470 -0.034 0.000 0.394 65 S C -1.217 173.366 174.600 -0.028 0.000 0.923 65 S CA 0.616 58.796 58.200 -0.033 0.000 1.291 65 S CB -0.157 63.027 63.200 -0.026 0.000 0.914 65 S HN 0.043 8.253 8.310 -0.051 0.070 0.545 66 E N -1.575 118.606 120.200 -0.030 0.000 2.332 66 E HA -0.390 3.943 4.350 -0.028 0.000 0.162 66 E C -1.466 175.121 176.600 -0.023 0.000 1.637 66 E CA 1.035 57.420 56.400 -0.026 0.000 0.654 66 E CB -0.773 28.914 29.700 -0.022 0.000 1.072 66 E HN 0.236 8.575 8.360 -0.036 0.000 0.336 67 N N -2.083 116.602 118.700 -0.025 0.000 4.654 67 N HA -0.231 4.496 4.740 -0.022 0.000 0.343 67 N C -1.672 173.827 175.510 -0.019 0.000 1.678 67 N CA 1.133 54.170 53.050 -0.021 0.000 2.945 67 N CB 0.494 38.971 38.487 -0.017 0.000 0.396 67 N HN -0.338 8.025 8.380 -0.029 0.000 0.828 68 E N -0.295 119.895 120.200 -0.017 0.000 2.312 68 E HA 0.051 4.393 4.350 -0.014 0.000 0.267 68 E C -0.920 175.673 176.600 -0.011 0.000 0.894 68 E CA -0.938 55.453 56.400 -0.015 0.000 0.773 68 E CB 2.436 32.127 29.700 -0.016 0.000 1.241 68 E HN 0.120 8.470 8.360 -0.016 0.000 0.432 69 K N 2.459 122.854 120.400 -0.009 0.000 2.273 69 K HA 0.106 4.422 4.320 -0.007 0.000 0.287 69 K C -0.530 176.066 176.600 -0.006 0.000 1.089 69 K CA -1.013 55.270 56.287 -0.007 0.000 0.909 69 K CB -0.167 32.329 32.500 -0.007 0.000 1.123 69 K HN 0.306 8.550 8.250 -0.010 0.000 0.473 70 A N 7.034 129.851 122.820 -0.006 0.000 2.550 70 A HA -0.168 4.149 4.320 -0.005 0.000 0.263 70 A C -0.751 176.831 177.584 -0.004 0.000 1.065 70 A CA 0.686 52.720 52.037 -0.005 0.000 0.786 70 A CB 0.268 19.265 19.000 -0.004 0.000 0.985 70 A HN 0.568 8.714 8.150 -0.006 0.000 0.518 71 V N 1.657 121.570 119.914 -0.003 0.000 2.547 71 V HA 0.199 4.318 4.120 -0.002 0.000 0.299 71 V C -0.771 175.322 176.094 -0.001 0.000 1.040 71 V CA -0.341 61.958 62.300 -0.002 0.000 0.913 71 V CB 2.012 33.834 31.823 -0.003 0.000 0.992 71 V HN -0.127 8.061 8.190 -0.003 0.000 0.449 72 S N 8.544 124.243 115.700 -0.001 0.000 2.505 72 S HA 0.389 4.859 4.470 0.000 0.000 0.280 72 S C -2.066 172.534 174.600 0.000 0.000 1.197 72 S CA -1.846 56.354 58.200 -0.000 0.000 1.138 72 S CB 0.535 63.735 63.200 -0.000 0.000 1.010 72 S HN 0.193 8.503 8.310 -0.001 0.000 0.480 73 P HA 0.072 4.492 4.420 0.000 0.000 0.268 73 P C -0.721 176.579 177.300 0.001 0.000 1.485 73 P CA -0.613 62.487 63.100 0.001 0.000 1.102 73 P CB -0.064 31.636 31.700 0.001 0.000 1.501 74 K N 3.116 123.517 120.400 0.001 0.000 2.455 74 K HA -0.148 4.172 4.320 0.001 0.000 0.269 74 K C 0.313 176.914 176.600 0.001 0.000 0.972 74 K CA 0.190 56.478 56.287 0.001 0.000 0.938 74 K CB 0.652 33.152 32.500 0.001 0.000 0.931 74 K HN -0.065 8.185 8.250 0.000 0.000 0.507 75 K N 0.524 120.925 120.400 0.001 0.000 2.218 75 K HA -0.040 4.280 4.320 0.002 0.000 0.276 75 K C -0.027 176.573 176.600 0.001 0.000 1.022 75 K CA -0.200 56.088 56.287 0.001 0.000 0.946 75 K CB 0.309 32.809 32.500 0.002 0.000 1.000 75 K HN 0.037 8.288 8.250 0.001 0.000 0.468 76 A N 4.062 126.883 122.820 0.001 0.000 2.374 76 A HA 0.403 4.724 4.320 0.001 0.000 0.317 76 A C -1.612 175.973 177.584 0.001 0.000 1.094 76 A CA -0.627 51.411 52.037 0.001 0.000 0.765 76 A CB 1.208 20.208 19.000 0.001 0.000 1.268 76 A HN -0.033 8.118 8.150 0.001 0.000 0.438 77 L N -1.880 119.343 121.223 0.001 0.000 2.343 77 L HA 0.487 4.828 4.340 0.001 0.000 0.275 77 L C -1.025 175.845 176.870 0.001 0.000 1.056 77 L CA -0.061 54.780 54.840 0.001 0.000 0.804 77 L CB 0.623 42.682 42.059 0.001 0.000 1.203 77 L HN -0.002 8.229 8.230 0.001 0.000 0.440 78 L N -0.079 121.145 121.223 0.001 0.000 2.322 78 L HA 0.664 5.004 4.340 0.001 0.000 0.269 78 L C -1.588 175.282 176.870 0.001 0.000 1.012 78 L CA -2.559 52.281 54.840 0.001 0.000 0.815 78 L CB 0.382 42.442 42.059 0.001 0.000 1.295 78 L HN -0.047 8.183 8.230 0.001 0.000 0.438 79 P HA 0.356 4.776 4.420 0.001 0.000 0.274 79 P C -2.226 175.074 177.300 0.001 0.000 1.246 79 P CA -0.782 62.318 63.100 0.001 0.000 0.795 79 P CB -0.678 31.022 31.700 0.000 0.000 1.006 80 P HA 0.263 4.684 4.420 0.000 0.000 0.286 80 P C -1.366 175.935 177.300 0.000 0.000 1.293 80 P CA -0.308 62.792 63.100 0.000 0.000 0.770 80 P CB 0.473 32.173 31.700 0.000 0.000 1.206 81 T N -1.876 112.678 114.554 0.000 0.000 2.930 81 T HA 0.217 4.567 4.350 0.000 0.000 0.290 81 T C -1.341 173.359 174.700 0.000 0.000 1.052 81 T CA -1.050 61.050 62.100 0.000 0.000 1.017 81 T CB 0.858 69.726 68.868 0.000 0.000 1.137 81 T HN -0.199 8.041 8.240 0.000 0.000 0.511 82 V N 3.230 123.145 119.914 0.000 0.000 2.709 82 V HA 0.260 4.380 4.120 0.000 0.000 0.308 82 V C -0.565 175.529 176.094 0.000 0.000 1.062 82 V CA -0.657 61.643 62.300 0.000 0.000 0.901 82 V CB 2.789 34.612 31.823 0.000 0.000 1.003 82 V HN 0.189 8.379 8.190 0.000 0.000 0.425 83 S N 5.221 120.921 115.700 0.000 0.000 2.693 83 S HA 0.197 4.667 4.470 -0.000 0.000 0.276 83 S C -0.854 173.746 174.600 0.000 0.000 1.192 83 S CA -0.186 58.014 58.200 0.000 0.000 0.994 83 S CB 0.841 64.041 63.200 -0.000 0.000 1.012 83 S HN 0.008 8.318 8.310 0.000 0.000 0.550 84 L N 1.564 122.787 121.223 -0.000 0.000 2.376 84 L HA 0.341 4.681 4.340 -0.000 0.000 0.258 84 L C -0.889 175.981 176.870 -0.000 0.000 1.013 84 L CA -0.746 54.094 54.840 -0.000 0.000 0.822 84 L CB 2.148 44.207 42.059 -0.000 0.000 1.388 84 L HN 0.415 8.645 8.230 -0.000 0.000 0.413 85 S N 3.062 118.762 115.700 -0.000 0.000 2.587 85 S HA 0.374 4.844 4.470 -0.000 0.000 0.260 85 S C -1.625 172.975 174.600 -0.000 0.000 1.353 85 S CA 0.132 58.332 58.200 -0.000 0.000 0.995 85 S CB 1.512 64.712 63.200 -0.000 0.000 0.912 85 S HN 0.404 8.714 8.310 -0.000 0.000 0.568 86 A N 0.029 122.849 122.820 -0.000 0.000 2.533 86 A HA 0.135 4.454 4.320 -0.000 0.000 0.293 86 A C -1.027 176.557 177.584 -0.000 0.000 1.228 86 A CA -0.144 51.893 52.037 -0.000 0.000 0.689 86 A CB 0.735 19.735 19.000 -0.000 0.000 1.303 86 A HN -0.014 8.136 8.150 -0.000 0.000 0.444 87 T N -1.894 112.660 114.554 -0.000 0.000 0.541 87 T HA -0.205 4.145 4.350 -0.000 0.000 0.774 87 T C -1.353 173.347 174.700 -0.000 0.000 0.992 87 T CA 1.305 63.405 62.100 -0.000 0.000 4.077 87 T CB 0.299 69.166 68.868 -0.000 0.000 2.303 87 T HN -0.164 8.076 8.240 -0.000 0.000 0.398 88 S N -1.237 114.463 115.700 -0.000 0.000 2.663 88 S HA -0.005 4.465 4.470 -0.000 0.000 0.264 88 S C -1.895 172.705 174.600 -0.000 0.000 1.112 88 S CA -0.493 57.707 58.200 -0.000 0.000 0.823 88 S CB 1.487 64.687 63.200 -0.000 0.000 1.111 88 S HN 0.055 8.365 8.310 -0.000 0.000 0.476 89 G N 1.254 110.054 108.800 -0.000 0.000 2.547 89 G HA2 0.566 4.526 3.960 -0.000 0.000 0.327 89 G HA3 0.566 4.526 3.960 -0.000 0.000 0.327 89 G C -2.091 172.809 174.900 -0.000 0.000 1.118 89 G CA -1.091 44.009 45.100 -0.000 0.000 1.022 89 G HN 0.261 8.551 8.290 -0.000 0.000 0.464 90 P HA 0.525 4.945 4.420 0.000 0.000 0.289 90 P C -1.042 176.258 177.300 -0.000 0.000 1.299 90 P CA -0.523 62.577 63.100 -0.000 0.000 0.766 90 P CB 1.545 33.245 31.700 -0.000 0.000 1.226 91 S N -1.719 113.981 115.700 0.000 0.000 2.697 91 S HA 0.474 4.944 4.470 -0.000 0.000 0.289 91 S C -1.210 173.390 174.600 0.000 0.000 1.149 91 S CA -0.792 57.408 58.200 0.000 0.000 0.850 91 S CB 2.250 65.450 63.200 0.000 0.000 1.151 91 S HN 0.168 8.478 8.310 0.000 0.000 0.491 92 S N 0.847 116.547 115.700 0.000 0.000 2.488 92 S HA 0.283 4.753 4.470 0.000 0.000 0.151 92 S C -1.695 172.905 174.600 0.000 0.000 1.401 92 S CA 1.098 59.298 58.200 0.000 0.000 1.221 92 S CB -0.379 62.821 63.200 -0.000 0.000 1.407 92 S HN 0.481 8.791 8.310 -0.000 0.000 0.406 93 G N 0.000 108.800 108.800 0.000 0.000 5.446 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 93 G CA 0.000 45.100 45.100 0.000 0.000 0.502 93 G HN 0.000 8.290 8.290 0.000 0.000 0.925