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 2ctk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKEA LEALVPVTIE VEVPFDLHRY VIGQKGSGIR KMMDEFEVNI DATA SEQUENCE HVPAPELQSD IIAITGLAAN LDRAKAGLLE RVKELQAEQE DRALRSFKSG DATA SEQUENCE PSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 1.035 116.737 115.700 0.003 0.000 2.575 2 S HA 0.442 4.914 4.470 0.003 0.000 0.278 2 S C -1.475 173.127 174.600 0.003 0.000 1.139 2 S CA 0.296 58.498 58.200 0.004 0.000 0.954 2 S CB 1.439 64.641 63.200 0.004 0.000 1.054 2 S HN -0.023 8.289 8.310 0.003 0.000 0.483 3 S N 1.374 117.077 115.700 0.004 0.000 2.595 3 S HA 0.294 4.767 4.470 0.004 0.000 0.270 3 S C -1.569 173.033 174.600 0.004 0.000 1.145 3 S CA 0.458 58.660 58.200 0.003 0.000 0.825 3 S CB 0.868 64.070 63.200 0.003 0.000 1.107 3 S HN 0.100 8.412 8.310 0.004 0.000 0.461 4 G N 1.829 110.631 108.800 0.004 0.000 2.576 4 G HA2 0.331 4.293 3.960 0.003 0.000 0.686 4 G HA3 0.331 4.293 3.960 0.004 0.000 0.686 4 G C -2.169 172.733 174.900 0.004 0.000 1.242 4 G CA -0.691 44.412 45.100 0.004 0.000 0.819 4 G HN 0.623 8.915 8.290 0.004 0.000 0.655 5 S N 0.009 115.712 115.700 0.004 0.000 2.590 5 S HA 0.129 4.602 4.470 0.005 0.000 0.286 5 S C -1.343 173.259 174.600 0.004 0.000 1.147 5 S CA 0.214 58.416 58.200 0.005 0.000 0.963 5 S CB 0.875 64.078 63.200 0.005 0.000 1.124 5 S HN 0.059 8.371 8.310 0.004 0.000 0.458 6 S N 4.614 120.317 115.700 0.005 0.000 2.560 6 S HA 0.413 4.886 4.470 0.004 0.000 0.283 6 S C -1.640 172.963 174.600 0.005 0.000 1.141 6 S CA 0.422 58.625 58.200 0.004 0.000 0.902 6 S CB 0.690 63.892 63.200 0.004 0.000 1.104 6 S HN 0.132 8.445 8.310 0.005 0.000 0.454 7 G N 3.804 112.607 108.800 0.005 0.000 4.377 7 G HA2 0.006 3.968 3.960 0.004 0.000 0.251 7 G HA3 0.006 3.969 3.960 0.006 0.000 0.251 7 G C -1.459 173.444 174.900 0.005 0.000 2.912 7 G CA 0.670 45.773 45.100 0.005 0.000 0.606 7 G HN 0.183 8.475 8.290 0.005 0.000 0.282 8 K N 1.362 121.764 120.400 0.004 0.000 2.174 8 K HA 0.147 4.469 4.320 0.004 0.000 0.275 8 K C -0.407 176.195 176.600 0.004 0.000 1.015 8 K CA -0.232 56.057 56.287 0.004 0.000 0.933 8 K CB 0.685 33.187 32.500 0.003 0.000 1.025 8 K HN 0.159 8.411 8.250 0.004 0.000 0.463 9 E N 1.232 121.435 120.200 0.004 0.000 2.347 9 E HA 0.102 4.453 4.350 0.003 0.000 0.285 9 E C -1.486 175.116 176.600 0.003 0.000 0.925 9 E CA -0.329 56.073 56.400 0.003 0.000 0.779 9 E CB 1.207 30.910 29.700 0.004 0.000 1.233 9 E HN 0.235 8.598 8.360 0.004 0.000 0.414 10 A N 6.260 129.081 122.820 0.003 0.000 2.483 10 A HA 0.504 4.825 4.320 0.003 0.000 0.308 10 A C -1.361 176.224 177.584 0.002 0.000 1.291 10 A CA 0.084 52.122 52.037 0.002 0.000 0.774 10 A CB 0.105 19.106 19.000 0.002 0.000 1.134 10 A HN 0.448 8.599 8.150 0.002 0.000 0.471 11 L N 1.749 122.973 121.223 0.002 0.000 2.505 11 L HA 0.333 4.674 4.340 0.001 0.000 0.266 11 L C -1.309 175.562 176.870 0.002 0.000 0.954 11 L CA 0.715 55.556 54.840 0.001 0.000 0.852 11 L CB 1.729 43.788 42.059 0.001 0.000 1.282 11 L HN 0.054 8.286 8.230 0.003 0.000 0.403 12 E N 5.060 125.261 120.200 0.001 0.000 2.244 12 E HA 0.260 4.612 4.350 0.002 0.000 0.260 12 E C -1.555 175.045 176.600 0.001 0.000 0.884 12 E CA -0.115 56.286 56.400 0.002 0.000 0.777 12 E CB 1.199 30.900 29.700 0.002 0.000 1.197 12 E HN 0.380 8.741 8.360 0.001 0.000 0.416 13 A N 4.876 127.696 122.820 0.001 0.000 2.588 13 A HA 0.345 4.665 4.320 -0.000 0.000 0.290 13 A C -1.214 176.370 177.584 0.000 0.000 1.136 13 A CA -0.410 51.627 52.037 -0.000 0.000 0.681 13 A CB 0.913 19.912 19.000 -0.001 0.000 1.282 13 A HN 0.275 8.426 8.150 0.001 0.000 0.421 14 L N -2.589 118.634 121.223 -0.001 0.000 2.515 14 L HA 0.444 4.784 4.340 0.000 0.000 0.202 14 L C -0.543 176.326 176.870 -0.002 0.000 1.056 14 L CA 0.240 55.080 54.840 -0.001 0.000 0.847 14 L CB 0.045 42.104 42.059 -0.001 0.000 1.131 14 L HN 0.100 8.329 8.230 -0.001 0.000 0.484 15 V N 1.810 121.722 119.914 -0.003 0.000 2.614 15 V HA 0.118 4.234 4.120 -0.006 0.000 0.291 15 V C -1.124 174.965 176.094 -0.008 0.000 1.049 15 V CA -1.377 60.920 62.300 -0.006 0.000 1.038 15 V CB -0.198 31.621 31.823 -0.006 0.000 0.980 15 V HN -0.464 7.724 8.190 -0.003 0.000 0.481 16 P HA 0.247 4.660 4.420 -0.011 0.000 0.282 16 P C -2.183 175.106 177.300 -0.019 0.000 1.286 16 P CA -0.252 62.839 63.100 -0.015 0.000 0.777 16 P CB 0.600 32.288 31.700 -0.020 0.000 1.184 17 V N -7.212 112.689 119.914 -0.023 0.000 3.087 17 V HA 0.355 4.461 4.120 -0.024 0.000 0.306 17 V C -1.160 174.915 176.094 -0.033 0.000 1.187 17 V CA -2.217 60.069 62.300 -0.024 0.000 0.999 17 V CB 3.676 35.489 31.823 -0.017 0.000 1.049 17 V HN 0.466 8.561 8.190 -0.023 0.081 0.431 18 T N 6.284 120.817 114.554 -0.034 0.000 2.845 18 T HA 0.467 5.008 4.350 -0.051 -0.221 0.288 18 T C -0.327 174.357 174.700 -0.027 0.000 0.980 18 T CA 0.325 62.401 62.100 -0.039 0.000 1.071 18 T CB 0.508 69.352 68.868 -0.041 0.000 0.941 18 T HN 0.041 8.264 8.240 -0.028 0.000 0.487 19 I N 1.608 122.160 120.570 -0.029 0.000 3.436 19 I HA 0.675 4.836 4.170 -0.016 0.000 0.300 19 I C -1.719 174.389 176.117 -0.014 0.000 1.131 19 I CA -2.662 58.625 61.300 -0.021 0.000 1.001 19 I CB 3.160 41.144 38.000 -0.027 0.000 1.305 19 I HN 0.650 8.724 8.210 -0.037 0.114 0.494 20 E N -0.660 119.534 120.200 -0.009 0.000 2.246 20 E HA 0.649 5.170 4.350 0.004 -0.168 0.266 20 E C -1.423 175.178 176.600 0.002 0.000 0.880 20 E CA -1.065 55.336 56.400 0.002 0.000 0.762 20 E CB 2.794 32.499 29.700 0.008 0.000 1.180 20 E HN -0.038 8.315 8.360 -0.011 0.000 0.416 21 V N 3.027 122.946 119.914 0.008 0.000 2.540 21 V HA 0.272 4.394 4.120 0.004 0.000 0.302 21 V C -1.241 174.875 176.094 0.037 0.000 1.035 21 V CA -1.573 60.733 62.300 0.010 0.000 0.873 21 V CB 2.786 34.606 31.823 -0.005 0.000 0.992 21 V HN 0.694 8.892 8.190 0.014 0.000 0.428 22 E N 7.896 128.117 120.200 0.035 0.000 2.217 22 E HA 0.048 4.434 4.350 0.060 0.000 0.279 22 E C -1.201 175.438 176.600 0.066 0.000 1.068 22 E CA 0.915 57.345 56.400 0.049 0.000 0.882 22 E CB 0.160 29.880 29.700 0.033 0.000 1.039 22 E HN 0.404 8.777 8.360 0.022 0.000 0.418 23 V N 4.903 124.881 119.914 0.106 0.000 2.817 23 V HA 0.240 4.409 4.120 0.081 0.000 0.303 23 V C -3.225 172.926 176.094 0.095 0.000 1.151 23 V CA -3.671 58.705 62.300 0.126 0.000 0.929 23 V CB 3.756 35.697 31.823 0.196 0.000 1.030 23 V HN 0.831 9.094 8.190 0.121 0.000 0.427 24 P HA 0.204 4.597 4.420 -0.044 0.000 0.271 24 P C 0.394 177.483 177.300 -0.353 0.000 1.220 24 P CA -0.397 62.655 63.100 -0.082 0.000 0.768 24 P CB 0.690 32.374 31.700 -0.027 0.000 0.848 25 F N 6.429 126.015 119.950 -0.606 0.000 2.373 25 F HA -0.315 2.795 4.527 -2.363 0.000 0.300 25 F C 0.331 175.842 175.800 -0.481 0.000 1.080 25 F CA 2.400 59.840 58.000 -0.932 0.000 1.417 25 F CB 0.038 38.791 39.000 -0.410 0.000 1.070 25 F HN 0.516 8.759 8.300 -0.095 0.000 0.546 26 D N -2.148 118.145 120.400 -0.179 0.000 2.310 26 D HA -0.157 4.408 4.640 -0.126 0.000 0.212 26 D C 1.713 177.887 176.300 -0.209 0.000 0.965 26 D CA 3.032 56.951 54.000 -0.134 0.000 0.879 26 D CB -0.525 40.270 40.800 -0.008 0.000 0.921 26 D HN 0.333 8.582 8.370 -0.105 0.058 0.510 27 L N -2.260 118.857 121.223 -0.176 0.000 2.425 27 L HA -0.034 4.445 4.340 0.231 0.000 0.215 27 L C 1.457 178.294 176.870 -0.054 0.000 1.065 27 L CA 1.003 55.852 54.840 0.016 0.000 0.842 27 L CB 0.391 42.513 42.059 0.104 0.000 1.033 27 L HN 0.187 8.088 8.230 -0.248 0.181 0.474 28 H N 0.229 119.125 119.070 -0.291 0.000 2.260 28 H HA -0.542 3.895 4.556 -0.199 0.000 0.288 28 H C 2.066 177.185 175.328 -0.347 0.000 1.094 28 H CA 3.527 59.367 56.048 -0.348 0.000 1.197 28 H CB -0.310 29.081 29.762 -0.617 0.000 1.346 28 H HN -0.607 7.369 8.280 -0.357 0.090 0.486 29 R N -2.270 117.997 120.500 -0.389 0.000 2.178 29 R HA -0.465 3.719 4.340 -0.259 0.000 0.257 29 R C 2.287 178.451 176.300 -0.228 0.000 1.163 29 R CA 3.154 59.031 56.100 -0.372 0.000 0.981 29 R CB -0.858 29.125 30.300 -0.529 0.000 0.878 29 R HN -0.047 7.882 8.270 -0.568 0.000 0.454 30 Y N -3.363 116.905 120.300 -0.053 0.000 2.365 30 Y HA -0.167 4.369 4.550 -0.024 0.000 0.293 30 Y C 1.758 177.647 175.900 -0.018 0.000 1.119 30 Y CA 1.524 59.607 58.100 -0.028 0.000 1.203 30 Y CB -0.404 38.044 38.460 -0.021 0.000 1.026 30 Y HN 0.016 7.918 8.280 -0.389 0.146 0.549 31 V N -0.712 119.272 119.914 0.116 0.000 2.270 31 V HA -0.485 3.684 4.120 0.080 0.000 0.245 31 V C 1.042 177.151 176.094 0.024 0.000 1.043 31 V CA 3.975 66.313 62.300 0.064 0.000 1.014 31 V CB -0.054 31.794 31.823 0.041 0.000 0.645 31 V HN -0.324 7.703 8.190 0.084 0.214 0.447 32 I N -3.984 116.577 120.570 -0.015 0.000 2.113 32 I HA -0.459 3.696 4.170 -0.024 0.000 0.238 32 I C 0.665 176.782 176.117 0.000 0.000 1.070 32 I CA 2.791 64.075 61.300 -0.026 0.000 1.332 32 I CB 0.197 38.160 38.000 -0.061 0.000 1.044 32 I HN 0.032 8.112 8.210 -0.037 0.107 0.402 33 G N -4.126 104.679 108.800 0.009 0.000 2.525 33 G HA2 -0.338 3.653 3.960 0.052 0.000 0.685 33 G HA3 -0.338 3.637 3.960 0.026 0.000 0.685 33 G C -0.966 173.942 174.900 0.013 0.000 1.290 33 G CA -0.691 44.425 45.100 0.027 0.000 0.915 33 G HN -0.831 7.456 8.290 -0.004 0.000 0.548 34 Q N -0.887 118.926 119.800 0.022 0.000 2.118 34 Q HA -0.343 4.007 4.340 0.015 0.000 0.211 34 Q C 0.264 176.267 176.000 0.005 0.000 0.998 34 Q CA 2.652 58.464 55.803 0.015 0.000 0.872 34 Q CB -0.055 28.694 28.738 0.017 0.000 0.925 34 Q HN 0.513 8.801 8.270 0.030 0.000 0.414 35 K N -2.691 117.712 120.400 0.004 0.000 2.412 35 K HA 0.160 4.478 4.320 -0.004 0.000 0.201 35 K C -0.339 176.259 176.600 -0.005 0.000 1.275 35 K CA 0.109 56.395 56.287 -0.001 0.000 0.910 35 K CB 1.827 34.329 32.500 0.002 0.000 1.346 35 K HN -0.259 7.992 8.250 0.008 0.004 0.490 36 G N -0.691 108.109 108.800 0.001 0.000 3.298 36 G HA2 -0.094 3.974 3.960 -0.003 0.000 0.226 36 G HA3 -0.094 3.864 3.960 -0.004 0.000 0.226 36 G C -0.299 174.607 174.900 0.010 0.000 1.138 36 G CA 0.176 45.276 45.100 0.000 0.000 1.136 36 G HN -0.435 7.859 8.290 0.006 0.000 0.618 37 S N 1.312 117.021 115.700 0.014 0.000 2.355 37 S HA 0.013 4.493 4.470 0.017 0.000 0.216 37 S C 1.975 176.590 174.600 0.024 0.000 1.037 37 S CA 1.658 59.869 58.200 0.018 0.000 0.955 37 S CB -0.020 63.190 63.200 0.016 0.000 0.877 37 S HN -0.493 7.825 8.310 0.013 0.000 0.488 38 G N 2.357 111.173 108.800 0.027 0.000 2.606 38 G HA2 -0.362 3.618 3.960 0.034 0.000 0.221 38 G HA3 -0.362 3.620 3.960 0.037 0.000 0.221 38 G C 1.207 176.132 174.900 0.042 0.000 1.152 38 G CA 2.060 47.181 45.100 0.035 0.000 0.765 38 G HN 0.190 8.495 8.290 0.025 0.000 0.595 39 I N 0.635 121.226 120.570 0.036 0.000 2.353 39 I HA -0.328 3.874 4.170 0.053 0.000 0.248 39 I C 1.455 177.604 176.117 0.054 0.000 1.119 39 I CA 2.050 63.376 61.300 0.043 0.000 1.417 39 I CB -0.107 37.908 38.000 0.024 0.000 1.078 39 I HN -0.751 7.468 8.210 0.026 0.006 0.421 40 R N 0.052 120.577 120.500 0.041 0.000 2.139 40 R HA -0.421 3.944 4.340 0.042 0.000 0.243 40 R C 1.893 178.219 176.300 0.044 0.000 1.145 40 R CA 2.978 59.101 56.100 0.039 0.000 0.976 40 R CB -0.945 29.371 30.300 0.027 0.000 0.866 40 R HN 0.075 8.260 8.270 0.032 0.105 0.449 41 K N -1.116 119.311 120.400 0.045 0.000 2.097 41 K HA -0.302 4.030 4.320 0.020 0.000 0.206 41 K C 2.399 179.037 176.600 0.064 0.000 1.049 41 K CA 3.107 59.418 56.287 0.039 0.000 0.933 41 K CB -0.200 32.322 32.500 0.037 0.000 0.717 41 K HN -0.459 7.796 8.250 0.044 0.021 0.442 42 M N -0.972 118.708 119.600 0.132 0.000 2.102 42 M HA -0.359 4.331 4.480 0.350 0.000 0.259 42 M C 2.396 178.835 176.300 0.231 0.000 1.083 42 M CA 3.390 58.861 55.300 0.284 0.000 1.141 42 M CB 0.119 32.898 32.600 0.300 0.000 1.318 42 M HN -0.268 7.959 8.290 0.113 0.130 0.421 43 M N -1.625 118.061 119.600 0.144 0.000 2.255 43 M HA -0.435 4.298 4.480 0.115 -0.183 0.259 43 M C 2.262 178.608 176.300 0.077 0.000 1.071 43 M CA 3.762 59.123 55.300 0.103 0.000 1.074 43 M CB -0.599 32.042 32.600 0.068 0.000 1.384 43 M HN -0.437 7.924 8.290 0.120 0.000 0.415 44 D N -2.720 117.714 120.400 0.056 0.000 2.240 44 D HA -0.055 4.597 4.640 0.021 0.000 0.206 44 D C 1.563 177.855 176.300 -0.012 0.000 0.963 44 D CA 2.584 56.596 54.000 0.020 0.000 0.863 44 D CB -0.104 40.702 40.800 0.009 0.000 0.973 44 D HN -0.439 7.930 8.370 0.063 0.039 0.501 45 E N -1.348 118.828 120.200 -0.040 0.000 2.024 45 E HA -0.099 4.157 4.350 -0.157 0.000 0.190 45 E C 1.154 177.625 176.600 -0.215 0.000 0.974 45 E CA 1.668 57.957 56.400 -0.186 0.000 0.810 45 E CB 0.061 29.555 29.700 -0.344 0.000 0.775 45 E HN -0.708 7.546 8.360 0.006 0.110 0.453 46 F N -3.901 116.048 119.950 -0.000 0.000 2.699 46 F HA -0.086 4.441 4.527 -0.001 0.000 0.298 46 F C -0.515 175.283 175.800 -0.004 0.000 1.154 46 F CA 1.162 59.160 58.000 -0.002 0.000 1.457 46 F CB 0.491 39.490 39.000 -0.002 0.000 1.106 46 F HN -0.204 8.038 8.300 0.071 0.100 0.585 47 E N -4.757 115.520 120.200 0.127 0.000 2.252 47 E HA -0.372 4.188 4.350 0.055 -0.176 0.218 47 E C -1.665 174.983 176.600 0.080 0.000 1.253 47 E CA 0.667 57.112 56.400 0.076 0.000 0.705 47 E CB -2.716 27.011 29.700 0.046 0.000 1.172 47 E HN -0.350 8.069 8.360 0.097 -0.001 0.369 48 V N -10.428 109.540 119.914 0.091 0.000 3.105 48 V HA 0.321 4.458 4.120 0.029 0.000 0.311 48 V C -2.205 173.905 176.094 0.027 0.000 1.287 48 V CA -3.389 58.940 62.300 0.049 0.000 1.066 48 V CB 3.106 34.954 31.823 0.042 0.000 1.105 48 V HN -1.047 7.213 8.190 0.117 0.000 0.462 49 N N -0.426 118.266 118.700 -0.013 0.000 2.448 49 N HA 0.304 5.051 4.740 0.011 0.000 0.279 49 N C -1.700 173.782 175.510 -0.047 0.000 1.025 49 N CA -1.243 51.788 53.050 -0.033 0.000 0.898 49 N CB 2.127 40.555 38.487 -0.098 0.000 1.303 49 N HN 0.030 8.393 8.380 -0.029 0.000 0.495 50 I N 5.301 125.887 120.570 0.026 0.000 2.377 50 I HA 0.222 4.509 4.170 -0.002 -0.119 0.293 50 I C -0.848 175.382 176.117 0.190 0.000 0.987 50 I CA -0.680 60.646 61.300 0.043 0.000 1.185 50 I CB 1.865 39.876 38.000 0.018 0.000 1.341 50 I HN -0.373 7.871 8.210 0.057 0.000 0.455 51 H N 8.585 127.627 119.070 -0.047 0.000 2.547 51 H HA 0.340 4.870 4.556 -0.044 0.000 0.342 51 H C -1.703 173.578 175.328 -0.077 0.000 1.048 51 H CA -1.390 54.629 56.048 -0.048 0.000 1.204 51 H CB 3.322 33.068 29.762 -0.027 0.000 1.493 51 H HN 0.912 9.257 8.280 0.109 0.000 0.511 52 V N 5.791 125.676 119.914 -0.049 0.000 2.472 52 V HA 0.095 4.106 4.120 -0.181 0.000 0.290 52 V C -1.625 174.443 176.094 -0.043 0.000 1.037 52 V CA -3.479 58.735 62.300 -0.143 0.000 0.908 52 V CB 0.858 32.518 31.823 -0.271 0.000 0.985 52 V HN 0.266 8.404 8.190 -0.087 0.000 0.454 53 P HA 0.124 4.586 4.420 0.069 0.000 0.271 53 P C -1.418 176.005 177.300 0.205 0.000 1.216 53 P CA -0.422 62.750 63.100 0.119 0.000 0.771 53 P CB 0.475 32.274 31.700 0.166 0.000 0.864 54 A N 3.096 125.987 122.820 0.119 0.000 2.475 54 A HA -0.012 4.402 4.320 0.157 0.000 0.239 54 A C 0.069 177.730 177.584 0.129 0.000 1.087 54 A CA -0.798 51.315 52.037 0.127 0.000 0.779 54 A CB -0.412 18.616 19.000 0.046 0.000 1.036 54 A HN 0.057 8.246 8.150 0.066 0.000 0.506 55 P HA -0.145 3.899 4.420 -0.628 0.000 0.219 55 P C 0.098 177.262 177.300 -0.226 0.000 1.150 55 P CA 1.594 64.618 63.100 -0.126 0.000 0.814 55 P CB 0.295 32.060 31.700 0.108 0.000 0.787 56 E N -2.288 117.854 120.200 -0.096 0.000 2.409 56 E HA -0.132 4.158 4.350 -0.100 0.000 0.198 56 E C 0.459 176.999 176.600 -0.101 0.000 1.024 56 E CA 1.339 57.686 56.400 -0.088 0.000 0.861 56 E CB -1.133 28.541 29.700 -0.043 0.000 0.788 56 E HN 0.599 8.915 8.360 -0.037 0.022 0.521 57 L N -3.080 118.076 121.223 -0.112 0.000 2.298 57 L HA -0.029 4.271 4.340 -0.066 0.000 0.209 57 L C -0.320 176.465 176.870 -0.142 0.000 1.084 57 L CA -0.044 54.742 54.840 -0.089 0.000 0.816 57 L CB 0.769 42.809 42.059 -0.032 0.000 0.967 57 L HN -0.779 7.194 8.230 -0.115 0.187 0.460 58 Q N -4.776 114.850 119.800 -0.291 0.000 2.475 58 Q HA -0.351 3.563 4.340 -0.711 0.000 0.280 58 Q C -0.999 174.894 176.000 -0.179 0.000 1.234 58 Q CA 0.490 56.069 55.803 -0.373 0.000 0.873 58 Q CB -1.740 26.845 28.738 -0.254 0.000 1.256 58 Q HN -0.578 7.369 8.270 -0.371 0.100 0.475 59 S N -1.425 114.237 115.700 -0.063 0.000 2.554 59 S HA 0.082 4.566 4.470 0.024 0.000 0.278 59 S C -0.724 173.995 174.600 0.199 0.000 1.242 59 S CA -0.229 58.008 58.200 0.061 0.000 1.051 59 S CB 0.987 64.236 63.200 0.080 0.000 0.986 59 S HN -0.387 7.865 8.310 -0.071 0.016 0.502 60 D N 1.321 121.812 120.400 0.150 0.000 2.424 60 D HA 0.085 4.898 4.640 0.258 -0.018 0.220 60 D C -0.971 175.449 176.300 0.200 0.000 1.150 60 D CA -0.741 53.369 54.000 0.184 0.000 0.831 60 D CB 0.216 41.062 40.800 0.077 0.000 0.981 60 D HN 0.209 8.633 8.370 0.091 0.000 0.500 61 I N -0.922 119.749 120.570 0.168 0.000 2.330 61 I HA 0.527 4.957 4.170 0.104 -0.198 0.286 61 I C -0.555 175.619 176.117 0.096 0.000 1.025 61 I CA -2.516 58.850 61.300 0.111 0.000 1.197 61 I CB -0.476 37.565 38.000 0.068 0.000 1.358 61 I HN -0.955 7.277 8.210 0.164 0.076 0.467 62 I N 7.468 128.081 120.570 0.071 0.000 2.474 62 I HA -0.047 4.118 4.170 -0.008 0.000 0.287 62 I C -1.209 174.914 176.117 0.010 0.000 1.048 62 I CA -0.182 61.122 61.300 0.006 0.000 1.383 62 I CB 1.830 39.801 38.000 -0.049 0.000 1.412 62 I HN 0.333 8.595 8.210 0.087 0.000 0.531 63 A N 7.413 130.243 122.820 0.017 0.000 2.276 63 A HA 0.858 5.408 4.320 -0.000 -0.231 0.316 63 A C -1.437 176.137 177.584 -0.016 0.000 1.229 63 A CA -2.167 49.875 52.037 0.008 0.000 0.851 63 A CB 2.051 21.066 19.000 0.025 0.000 1.165 63 A HN 0.266 8.433 8.150 0.029 0.000 0.513 64 I N 4.587 125.133 120.570 -0.039 0.000 2.418 64 I HA 0.657 4.963 4.170 -0.064 -0.174 0.287 64 I C -0.339 175.736 176.117 -0.071 0.000 1.008 64 I CA -1.385 59.879 61.300 -0.059 0.000 1.104 64 I CB 2.291 40.255 38.000 -0.061 0.000 1.264 64 I HN -0.146 8.044 8.210 -0.033 0.000 0.438 65 T N 9.043 123.538 114.554 -0.099 0.000 2.875 65 T HA 0.481 4.993 4.350 -0.072 -0.205 0.284 65 T C -0.535 174.129 174.700 -0.060 0.000 0.995 65 T CA -0.669 61.377 62.100 -0.090 0.000 1.060 65 T CB 1.241 70.027 68.868 -0.135 0.000 0.967 65 T HN 0.932 8.999 8.240 -0.124 0.098 0.476 66 G N 2.609 111.384 108.800 -0.041 0.000 2.337 66 G HA2 -0.010 3.939 3.960 -0.019 0.000 0.298 66 G HA3 -0.010 3.942 3.960 -0.014 0.000 0.298 66 G C -2.461 172.431 174.900 -0.014 0.000 1.335 66 G CA -0.040 45.048 45.100 -0.021 0.000 0.875 66 G HN -0.014 8.208 8.290 -0.041 0.043 0.579 67 L N 0.005 121.226 121.223 -0.002 0.000 2.453 67 L HA -0.039 4.299 4.340 -0.003 0.000 0.272 67 L C 1.329 178.199 176.870 0.000 0.000 1.182 67 L CA -0.219 54.621 54.840 0.001 0.000 0.858 67 L CB 0.403 42.467 42.059 0.008 0.000 1.120 67 L HN 0.382 8.614 8.230 0.004 0.000 0.474 68 A N 4.936 127.754 122.820 -0.003 0.000 2.023 68 A HA -0.429 3.885 4.320 -0.009 0.000 0.223 68 A C 1.707 179.292 177.584 0.001 0.000 1.180 68 A CA 3.329 55.364 52.037 -0.004 0.000 0.659 68 A CB -0.729 18.269 19.000 -0.003 0.000 0.817 68 A HN 0.663 8.811 8.150 -0.003 0.000 0.466 69 A N -3.309 119.517 122.820 0.009 0.000 1.898 69 A HA -0.250 4.080 4.320 0.017 0.000 0.216 69 A C 1.813 179.417 177.584 0.032 0.000 1.181 69 A CA 2.902 54.951 52.037 0.019 0.000 0.620 69 A CB -0.412 18.601 19.000 0.022 0.000 0.819 69 A HN 0.344 8.471 8.150 0.009 0.029 0.442 70 N N -1.026 117.695 118.700 0.036 0.000 2.216 70 N HA -0.190 4.613 4.740 0.105 0.000 0.183 70 N C 2.116 177.636 175.510 0.015 0.000 1.017 70 N CA 2.135 55.221 53.050 0.061 0.000 0.861 70 N CB -0.435 38.090 38.487 0.064 0.000 0.986 70 N HN -0.217 8.085 8.380 0.026 0.093 0.428 71 L N -0.595 120.620 121.223 -0.014 0.000 2.127 71 L HA -0.398 3.898 4.340 -0.072 0.000 0.211 71 L C 2.011 178.839 176.870 -0.070 0.000 1.089 71 L CA 3.683 58.492 54.840 -0.050 0.000 0.757 71 L CB -0.833 41.204 42.059 -0.037 0.000 0.899 71 L HN 0.457 8.578 8.230 -0.004 0.107 0.434 72 D N -0.812 119.565 120.400 -0.037 0.000 2.077 72 D HA -0.253 4.362 4.640 -0.042 0.000 0.196 72 D C 2.206 178.474 176.300 -0.054 0.000 0.986 72 D CA 4.070 58.050 54.000 -0.034 0.000 0.829 72 D CB -0.316 40.481 40.800 -0.004 0.000 0.983 72 D HN -0.524 7.818 8.370 -0.015 0.019 0.453 73 R N -0.843 119.653 120.500 -0.006 0.000 2.091 73 R HA -0.350 4.034 4.340 0.073 0.000 0.238 73 R C 2.287 178.390 176.300 -0.328 0.000 1.136 73 R CA 2.834 58.963 56.100 0.049 0.000 0.959 73 R CB -0.586 29.894 30.300 0.301 0.000 0.856 73 R HN -0.741 7.546 8.270 0.029 0.000 0.437 74 A N -0.332 122.142 122.820 -0.576 0.000 1.841 74 A HA -0.224 2.589 4.320 -2.512 0.000 0.214 74 A C 1.585 178.818 177.584 -0.584 0.000 1.195 74 A CA 2.757 54.139 52.037 -1.091 0.000 0.611 74 A CB -0.904 17.750 19.000 -0.576 0.000 0.835 74 A HN 0.340 8.337 8.150 -0.255 0.000 0.443 75 K N -0.874 119.346 120.400 -0.300 0.000 2.113 75 K HA -0.379 3.844 4.320 -0.163 0.000 0.208 75 K C 1.920 178.430 176.600 -0.150 0.000 1.047 75 K CA 3.022 59.203 56.287 -0.177 0.000 0.928 75 K CB -0.067 32.370 32.500 -0.105 0.000 0.716 75 K HN 0.063 8.049 8.250 -0.248 0.115 0.446 76 A N -3.520 119.209 122.820 -0.152 0.000 1.969 76 A HA -0.113 4.175 4.320 -0.054 0.000 0.218 76 A C 2.238 179.775 177.584 -0.078 0.000 1.169 76 A CA 2.781 54.768 52.037 -0.082 0.000 0.635 76 A CB -0.897 18.081 19.000 -0.038 0.000 0.810 76 A HN 0.060 8.085 8.150 -0.178 0.018 0.445 77 G N -0.962 107.739 108.800 -0.165 0.000 2.394 77 G HA2 -0.230 3.747 3.960 0.028 0.000 0.215 77 G HA3 -0.230 3.656 3.960 -0.124 0.000 0.215 77 G C 1.182 176.048 174.900 -0.056 0.000 1.165 77 G CA 1.635 46.689 45.100 -0.077 0.000 0.784 77 G HN -0.269 7.692 8.290 -0.325 0.134 0.535 78 L N 2.763 123.922 121.223 -0.107 0.000 1.976 78 L HA -0.308 4.017 4.340 -0.024 0.000 0.209 78 L C 1.754 178.612 176.870 -0.020 0.000 1.071 78 L CA 3.036 57.846 54.840 -0.051 0.000 0.746 78 L CB -0.111 41.909 42.059 -0.066 0.000 0.890 78 L HN -0.440 7.676 8.230 -0.190 0.000 0.432 79 L N -2.362 118.844 121.223 -0.028 0.000 2.034 79 L HA -0.584 3.756 4.340 0.001 0.000 0.217 79 L C 2.566 179.437 176.870 0.002 0.000 1.077 79 L CA 3.539 58.373 54.840 -0.009 0.000 0.769 79 L CB -0.708 41.342 42.059 -0.015 0.000 0.890 79 L HN -0.284 7.915 8.230 -0.051 0.000 0.435 80 E N -2.414 117.787 120.200 0.001 0.000 2.106 80 E HA -0.363 3.994 4.350 0.011 0.000 0.192 80 E C 2.664 179.274 176.600 0.017 0.000 0.984 80 E CA 2.993 59.401 56.400 0.012 0.000 0.806 80 E CB -0.340 29.370 29.700 0.018 0.000 0.750 80 E HN -0.678 7.678 8.360 -0.008 -0.000 0.458 81 R N -0.016 120.496 120.500 0.019 0.000 2.096 81 R HA -0.237 4.119 4.340 0.027 0.000 0.235 81 R C 2.697 179.014 176.300 0.028 0.000 1.127 81 R CA 2.751 58.867 56.100 0.027 0.000 0.968 81 R CB -0.437 29.882 30.300 0.032 0.000 0.861 81 R HN -0.291 7.888 8.270 0.013 0.099 0.440 82 V N 0.187 120.119 119.914 0.029 0.000 2.379 82 V HA -0.550 3.598 4.120 0.048 0.000 0.245 82 V C 1.472 177.583 176.094 0.028 0.000 1.044 82 V CA 4.968 67.290 62.300 0.037 0.000 1.036 82 V CB -0.151 31.696 31.823 0.039 0.000 0.664 82 V HN 0.439 8.538 8.190 0.023 0.104 0.453 83 K N -0.639 119.774 120.400 0.021 0.000 2.097 83 K HA -0.331 4.000 4.320 0.017 0.000 0.205 83 K C 2.922 179.530 176.600 0.013 0.000 1.050 83 K CA 3.692 59.989 56.287 0.016 0.000 0.938 83 K CB -0.442 32.066 32.500 0.013 0.000 0.718 83 K HN -0.456 7.805 8.250 0.019 0.000 0.442 84 E N -1.548 118.660 120.200 0.013 0.000 2.158 84 E HA -0.170 4.184 4.350 0.006 0.000 0.191 84 E C 2.274 178.875 176.600 0.002 0.000 0.982 84 E CA 1.958 58.363 56.400 0.008 0.000 0.823 84 E CB 0.045 29.751 29.700 0.010 0.000 0.766 84 E HN -0.338 8.017 8.360 0.016 0.014 0.468 85 L N -0.575 120.652 121.223 0.007 0.000 2.023 85 L HA -0.350 3.976 4.340 -0.023 0.000 0.205 85 L C 1.864 178.730 176.870 -0.006 0.000 1.073 85 L CA 3.116 57.954 54.840 -0.004 0.000 0.745 85 L CB -0.008 42.062 42.059 0.019 0.000 0.900 85 L HN -0.089 7.964 8.230 0.016 0.186 0.435 86 Q N -1.849 117.960 119.800 0.015 0.000 2.096 86 Q HA -0.403 3.951 4.340 0.023 0.000 0.204 86 Q C 2.356 178.360 176.000 0.007 0.000 0.982 86 Q CA 3.123 58.937 55.803 0.018 0.000 0.850 86 Q CB -0.802 27.951 28.738 0.026 0.000 0.901 86 Q HN 0.209 8.493 8.270 0.023 0.000 0.422 87 A N -1.209 121.614 122.820 0.005 0.000 1.986 87 A HA -0.299 4.024 4.320 0.006 0.000 0.220 87 A C 2.280 179.862 177.584 -0.003 0.000 1.171 87 A CA 2.878 54.917 52.037 0.003 0.000 0.640 87 A CB -0.972 18.030 19.000 0.003 0.000 0.811 87 A HN -0.309 7.845 8.150 0.007 0.000 0.451 88 E N -1.745 118.447 120.200 -0.013 0.000 2.035 88 E HA -0.179 4.162 4.350 -0.017 0.000 0.191 88 E C 2.337 178.920 176.600 -0.029 0.000 0.966 88 E CA 2.361 58.747 56.400 -0.024 0.000 0.823 88 E CB -0.094 29.583 29.700 -0.039 0.000 0.791 88 E HN -0.464 7.744 8.360 -0.014 0.143 0.459 89 Q N -1.194 118.577 119.800 -0.048 0.000 2.268 89 Q HA -0.354 3.946 4.340 -0.067 0.000 0.210 89 Q C 2.467 178.461 176.000 -0.009 0.000 0.988 89 Q CA 2.734 58.507 55.803 -0.050 0.000 0.883 89 Q CB -0.424 28.271 28.738 -0.071 0.000 0.911 89 Q HN -0.182 8.053 8.270 -0.059 0.000 0.430 90 E N -1.568 118.633 120.200 0.001 0.000 2.102 90 E HA -0.114 4.246 4.350 0.018 0.000 0.190 90 E C 1.402 178.009 176.600 0.012 0.000 0.971 90 E CA 1.659 58.066 56.400 0.012 0.000 0.821 90 E CB 0.383 30.092 29.700 0.015 0.000 0.777 90 E HN 0.071 8.294 8.360 -0.003 0.135 0.460 91 D N 0.215 120.619 120.400 0.007 0.000 2.127 91 D HA -0.402 4.246 4.640 0.012 0.000 0.190 91 D C 1.892 178.202 176.300 0.017 0.000 1.000 91 D CA 3.406 57.412 54.000 0.010 0.000 0.839 91 D CB -0.042 40.760 40.800 0.004 0.000 0.955 91 D HN -0.592 7.592 8.370 0.002 0.186 0.446 92 R N -2.993 117.516 120.500 0.014 0.000 2.170 92 R HA -0.320 4.038 4.340 0.030 0.000 0.242 92 R C 1.202 177.526 176.300 0.040 0.000 1.145 92 R CA 2.450 58.566 56.100 0.026 0.000 0.984 92 R CB -0.534 29.775 30.300 0.016 0.000 0.869 92 R HN -0.416 7.857 8.270 0.004 0.000 0.455 93 A N -1.869 120.969 122.820 0.030 0.000 1.975 93 A HA -0.088 4.254 4.320 0.037 0.000 0.215 93 A C 0.750 178.350 177.584 0.028 0.000 1.170 93 A CA 1.513 53.568 52.037 0.030 0.000 0.656 93 A CB 0.228 19.242 19.000 0.023 0.000 0.821 93 A HN -0.357 7.644 8.150 0.022 0.162 0.449 94 L N -1.823 119.415 121.223 0.026 0.000 1.970 94 L HA -0.287 4.063 4.340 0.017 0.000 0.212 94 L C 1.027 177.918 176.870 0.034 0.000 1.071 94 L CA 2.131 56.986 54.840 0.024 0.000 0.751 94 L CB 0.373 42.444 42.059 0.021 0.000 0.889 94 L HN 0.001 8.040 8.230 0.024 0.206 0.432 95 R N -3.193 117.338 120.500 0.051 0.000 3.152 95 R HA -0.176 4.204 4.340 0.067 0.000 0.209 95 R C -0.268 176.105 176.300 0.122 0.000 1.649 95 R CA -0.000 56.147 56.100 0.079 0.000 1.185 95 R CB -1.749 28.599 30.300 0.081 0.000 1.258 95 R HN -0.522 7.776 8.270 0.046 0.000 0.656 96 S N 3.815 119.555 115.700 0.065 0.000 3.940 96 S HA 0.093 4.572 4.470 0.016 0.000 0.210 96 S C -0.739 173.831 174.600 -0.050 0.000 1.419 96 S CA -0.994 57.203 58.200 -0.005 0.000 0.912 96 S CB -0.155 63.008 63.200 -0.060 0.000 1.489 96 S HN 0.133 8.433 8.310 0.041 0.035 0.469 97 F N 2.418 122.369 119.950 0.001 0.000 2.408 97 F HA -0.237 4.291 4.527 0.001 0.000 0.361 97 F C -0.903 174.898 175.800 0.001 0.000 1.108 97 F CA 0.085 58.085 58.000 0.001 0.000 0.982 97 F CB -0.359 38.642 39.000 0.001 0.000 0.980 97 F HN -0.427 8.122 8.300 0.488 0.043 0.557 98 K N 3.372 123.717 120.400 -0.091 0.000 2.617 98 K HA 0.155 4.398 4.320 -0.129 0.000 0.293 98 K C -1.576 175.000 176.600 -0.041 0.000 1.034 98 K CA -1.226 54.981 56.287 -0.134 0.000 0.884 98 K CB 3.030 35.398 32.500 -0.220 0.000 1.541 98 K HN -0.164 8.087 8.250 0.003 0.000 0.409 99 S N -0.318 115.359 115.700 -0.038 0.000 2.580 99 S HA -0.068 4.401 4.470 -0.001 0.000 0.266 99 S C 0.155 174.744 174.600 -0.018 0.000 1.354 99 S CA 0.682 58.872 58.200 -0.016 0.000 1.008 99 S CB 0.494 63.684 63.200 -0.016 0.000 0.898 99 S HN 0.052 8.329 8.310 -0.055 0.000 0.555 100 G N -0.031 108.764 108.800 -0.008 0.000 2.570 100 G HA2 -0.147 3.809 3.960 -0.006 0.000 0.686 100 G HA3 -0.147 3.806 3.960 -0.013 0.000 0.686 100 G C -2.986 171.913 174.900 -0.001 0.000 1.257 100 G CA -0.796 44.300 45.100 -0.007 0.000 0.846 100 G HN 0.116 8.405 8.290 -0.003 0.000 0.627 101 P HA 0.125 4.548 4.420 0.005 0.000 0.271 101 P C -1.129 176.174 177.300 0.004 0.000 1.233 101 P CA -0.078 63.023 63.100 0.003 0.000 0.764 101 P CB 0.254 31.955 31.700 0.002 0.000 0.825 102 S N 3.264 118.969 115.700 0.008 0.000 2.614 102 S HA 0.098 4.573 4.470 0.008 0.000 0.288 102 S C -0.171 174.436 174.600 0.012 0.000 1.137 102 S CA -0.467 57.740 58.200 0.011 0.000 0.992 102 S CB 1.637 64.847 63.200 0.017 0.000 1.026 102 S HN 0.037 8.353 8.310 0.010 0.000 0.486 103 S N 4.835 120.542 115.700 0.011 0.000 2.589 103 S HA 0.163 4.638 4.470 0.009 0.000 0.265 103 S C 0.224 174.831 174.600 0.012 0.000 1.342 103 S CA 0.200 58.406 58.200 0.010 0.000 1.005 103 S CB 0.496 63.701 63.200 0.008 0.000 0.909 103 S HN 0.275 8.590 8.310 0.010 0.000 0.555 104 G N 0.000 108.806 108.800 0.011 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 104 G CA 0.000 45.107 45.100 0.011 0.000 0.502 104 G HN 0.000 8.296 8.290 0.009 0.000 0.925