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 1wha_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRHV ACLARSERGL GFSIAGGKGS TPYRAGDAGI FVSRIAEGGA DATA SEQUENCE AHRAGTLQVG DRVLSINGVD VTEARHDHAV SLLTAASPTI ALLLEREAGS DATA SEQUENCE GPSSG 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 1.049 116.751 115.700 0.004 0.000 2.585 2 S HA 0.320 4.793 4.470 0.005 0.000 0.277 2 S C -0.990 173.613 174.600 0.005 0.000 1.241 2 S CA 0.134 58.337 58.200 0.005 0.000 1.041 2 S CB 0.507 63.710 63.200 0.005 0.000 0.987 2 S HN 0.009 8.321 8.310 0.003 0.000 0.512 3 S N 1.267 116.971 115.700 0.006 0.000 2.599 3 S HA 0.019 4.492 4.470 0.005 0.000 0.269 3 S C -0.710 173.895 174.600 0.008 0.000 1.135 3 S CA 0.090 58.293 58.200 0.006 0.000 1.027 3 S CB 0.977 64.180 63.200 0.005 0.000 1.129 3 S HN 0.108 8.422 8.310 0.007 0.000 0.458 4 G N 3.951 112.756 108.800 0.009 0.000 2.588 4 G HA2 0.312 4.280 3.960 0.013 0.000 0.312 4 G HA3 0.312 4.280 3.960 0.013 0.000 0.312 4 G C -0.760 174.147 174.900 0.011 0.000 1.257 4 G CA 0.090 45.197 45.100 0.012 0.000 0.994 4 G HN 0.055 8.350 8.290 0.008 0.000 0.498 5 S N 4.468 120.175 115.700 0.012 0.000 2.774 5 S HA 0.174 4.648 4.470 0.007 0.000 0.297 5 S C 0.251 174.858 174.600 0.012 0.000 1.143 5 S CA -1.070 57.134 58.200 0.008 0.000 1.090 5 S CB 1.574 64.775 63.200 0.002 0.000 1.019 5 S HN -0.003 8.315 8.310 0.014 0.000 0.482 6 S N 4.822 120.530 115.700 0.014 0.000 2.606 6 S HA 0.028 4.599 4.470 0.040 -0.076 0.257 6 S C 0.056 174.655 174.600 -0.001 0.000 1.327 6 S CA 0.071 58.285 58.200 0.024 0.000 0.984 6 S CB 1.050 64.267 63.200 0.029 0.000 0.941 6 S HN 0.052 8.370 8.310 0.012 0.000 0.576 7 G N -0.971 107.829 108.800 0.001 0.000 2.739 7 G HA2 0.270 4.150 3.960 -0.133 0.000 0.292 7 G HA3 0.270 4.126 3.960 -0.175 0.000 0.292 7 G C -2.411 172.347 174.900 -0.236 0.000 1.444 7 G CA 0.137 45.157 45.100 -0.132 0.000 1.144 7 G HN 0.127 8.464 8.290 0.059 -0.011 0.550 8 R N 4.058 124.408 120.500 -0.251 0.000 2.357 8 R HA 0.740 5.279 4.340 0.025 -0.184 0.296 8 R C -0.139 175.964 176.300 -0.328 0.000 1.052 8 R CA -0.231 55.776 56.100 -0.155 0.000 0.988 8 R CB 1.494 31.750 30.300 -0.074 0.000 1.025 8 R HN 0.247 8.395 8.270 -0.203 0.000 0.469 9 H N 3.133 122.183 119.070 -0.034 0.000 2.824 9 H HA 0.353 4.891 4.556 -0.031 0.000 0.345 9 H C -1.586 173.715 175.328 -0.044 0.000 1.252 9 H CA -1.920 54.106 56.048 -0.037 0.000 1.246 9 H CB 2.959 32.698 29.762 -0.040 0.000 1.908 9 H HN 0.535 8.982 8.280 0.278 0.000 0.601 10 V N -0.551 119.423 119.914 0.100 0.000 2.495 10 V HA 0.283 4.556 4.120 0.013 -0.145 0.298 10 V C -1.387 174.707 176.094 0.000 0.000 1.031 10 V CA -1.797 60.519 62.300 0.027 0.000 0.871 10 V CB 2.410 34.239 31.823 0.011 0.000 0.988 10 V HN 0.176 8.442 8.190 0.126 0.000 0.432 11 A N 9.683 132.483 122.820 -0.034 0.000 2.291 11 A HA 0.586 4.872 4.320 -0.056 0.000 0.311 11 A C -1.963 175.596 177.584 -0.043 0.000 1.224 11 A CA -1.516 50.483 52.037 -0.064 0.000 0.821 11 A CB 1.473 20.393 19.000 -0.133 0.000 1.172 11 A HN 0.096 8.224 8.150 -0.035 0.000 0.494 12 C N 2.028 121.312 119.300 -0.026 0.000 2.345 12 C HA 0.732 5.383 4.460 0.002 -0.190 0.323 12 C C -0.855 174.137 174.990 0.004 0.000 1.276 12 C CA -1.739 57.276 59.018 -0.005 0.000 1.543 12 C CB 1.451 29.190 27.740 -0.001 0.000 2.211 12 C HN 0.342 8.554 8.230 -0.030 0.000 0.493 13 L N 2.681 123.919 121.223 0.026 0.000 2.359 13 L HA 0.390 4.747 4.340 0.028 0.000 0.256 13 L C -0.961 175.936 176.870 0.045 0.000 1.026 13 L CA -1.695 53.169 54.840 0.041 0.000 0.828 13 L CB 3.681 45.783 42.059 0.072 0.000 1.406 13 L HN -0.020 8.231 8.230 0.034 0.000 0.413 14 A N 0.083 122.928 122.820 0.041 0.000 2.366 14 A HA 0.550 5.167 4.320 0.029 -0.280 0.322 14 A C -0.007 177.599 177.584 0.037 0.000 1.397 14 A CA -1.222 50.835 52.037 0.033 0.000 0.984 14 A CB 0.081 19.096 19.000 0.025 0.000 1.149 14 A HN 0.180 8.355 8.150 0.042 0.000 0.540 15 R N 4.442 124.962 120.500 0.034 0.000 2.643 15 R HA -0.098 4.261 4.340 0.032 0.000 0.270 15 R C -1.004 175.304 176.300 0.013 0.000 1.061 15 R CA 0.542 56.657 56.100 0.025 0.000 1.107 15 R CB 0.921 31.231 30.300 0.017 0.000 0.999 15 R HN -0.061 8.228 8.270 0.033 0.000 0.460 16 S N 2.542 118.246 115.700 0.006 0.000 2.549 16 S HA 0.229 4.700 4.470 0.002 0.000 0.280 16 S C 0.108 174.704 174.600 -0.006 0.000 1.109 16 S CA -1.568 56.633 58.200 0.002 0.000 0.905 16 S CB 2.151 65.355 63.200 0.006 0.000 1.081 16 S HN 0.081 8.393 8.310 0.003 0.000 0.477 17 E N 7.686 127.882 120.200 -0.007 0.000 2.273 17 E HA -0.282 4.060 4.350 -0.014 0.000 0.198 17 E C 0.612 177.205 176.600 -0.011 0.000 1.002 17 E CA 2.237 58.631 56.400 -0.010 0.000 0.828 17 E CB -0.620 29.075 29.700 -0.008 0.000 0.747 17 E HN 0.598 8.955 8.360 -0.004 0.000 0.491 18 R N -1.625 118.870 120.500 -0.008 0.000 2.148 18 R HA -0.092 4.243 4.340 -0.008 0.000 0.223 18 R C 0.339 176.632 176.300 -0.013 0.000 1.088 18 R CA 0.188 56.284 56.100 -0.008 0.000 0.985 18 R CB 0.436 30.734 30.300 -0.002 0.000 0.880 18 R HN -0.204 8.021 8.270 -0.005 0.043 0.451 19 G N -2.038 106.752 108.800 -0.017 0.000 3.160 19 G HA2 -0.196 3.737 3.960 -0.045 0.000 0.573 19 G HA3 -0.196 3.747 3.960 -0.030 0.000 0.573 19 G C -0.482 174.406 174.900 -0.021 0.000 1.286 19 G CA -0.815 44.267 45.100 -0.030 0.000 1.151 19 G HN -0.400 7.719 8.290 -0.013 0.164 0.555 20 L N 4.032 125.235 121.223 -0.033 0.000 2.017 20 L HA -0.428 3.929 4.340 0.028 0.000 0.234 20 L C 0.827 177.722 176.870 0.041 0.000 1.097 20 L CA 2.455 57.299 54.840 0.006 0.000 0.816 20 L CB 0.092 42.142 42.059 -0.014 0.000 0.914 20 L HN 0.498 8.694 8.230 -0.056 0.000 0.444 21 G N -6.265 102.546 108.800 0.019 0.000 4.003 21 G HA2 -0.117 3.867 3.960 0.039 0.000 0.204 21 G HA3 -0.117 3.914 3.960 0.119 0.000 0.204 21 G C -1.557 173.402 174.900 0.098 0.000 1.077 21 G CA -0.388 44.755 45.100 0.071 0.000 0.872 21 G HN -0.370 7.877 8.290 -0.071 0.000 0.350 22 F N -0.472 119.487 119.950 0.015 0.000 2.403 22 F HA 0.523 5.188 4.527 0.021 -0.126 0.326 22 F C -1.847 173.958 175.800 0.008 0.000 1.081 22 F CA -1.836 56.172 58.000 0.014 0.000 1.041 22 F CB 2.167 41.173 39.000 0.009 0.000 1.234 22 F HN -0.531 7.949 8.300 0.299 0.000 0.503 23 S N -0.662 114.993 115.700 -0.076 0.000 2.726 23 S HA 0.410 4.630 4.470 -0.417 0.000 0.308 23 S C -1.636 172.967 174.600 0.006 0.000 1.115 23 S CA -0.976 57.117 58.200 -0.177 0.000 0.965 23 S CB 2.572 65.754 63.200 -0.030 0.000 1.145 23 S HN 0.455 8.770 8.310 0.193 0.111 0.532 24 I N -5.222 115.343 120.570 -0.009 0.000 2.785 24 I HA 0.589 4.944 4.170 0.111 -0.119 0.302 24 I C -1.991 174.223 176.117 0.161 0.000 1.069 24 I CA -2.231 59.111 61.300 0.070 0.000 1.045 24 I CB 3.923 41.921 38.000 -0.004 0.000 1.236 24 I HN 0.060 8.243 8.210 -0.046 0.000 0.429 25 A N 0.789 123.709 122.820 0.168 0.000 2.594 25 A HA 0.406 4.950 4.320 0.374 0.000 0.295 25 A C -2.095 175.690 177.584 0.335 0.000 1.071 25 A CA -0.950 51.254 52.037 0.278 0.000 0.685 25 A CB 3.490 22.661 19.000 0.286 0.000 1.285 25 A HN 0.176 8.383 8.150 0.095 0.000 0.405 26 G N -0.472 108.535 108.800 0.345 0.000 2.436 26 G HA2 -0.330 4.000 3.960 0.318 0.000 0.204 26 G HA3 -0.330 3.995 3.960 0.461 -0.088 0.204 26 G C -0.539 174.525 174.900 0.273 0.000 1.026 26 G CA 0.015 45.327 45.100 0.352 0.000 0.658 26 G HN -0.093 8.363 8.290 0.277 0.000 0.499 27 G N 0.253 109.267 108.800 0.356 0.000 2.669 27 G HA2 -0.352 3.728 3.960 0.199 0.000 0.227 27 G HA3 -0.352 3.958 3.960 0.516 -0.040 0.227 27 G C 0.839 175.856 174.900 0.196 0.000 1.210 27 G CA 0.191 45.483 45.100 0.320 0.000 0.855 27 G HN -0.334 8.159 8.290 0.451 0.067 0.551 28 K N 2.704 123.191 120.400 0.144 0.000 2.113 28 K HA -0.353 4.013 4.320 0.078 0.000 0.208 28 K C 0.823 177.463 176.600 0.066 0.000 1.047 28 K CA 2.545 58.886 56.287 0.090 0.000 0.928 28 K CB -0.013 32.530 32.500 0.071 0.000 0.716 28 K HN 0.089 8.459 8.250 0.137 -0.038 0.446 29 G N -3.578 105.279 108.800 0.094 0.000 3.379 29 G HA2 0.105 4.074 3.960 0.014 0.000 0.253 29 G HA3 0.105 4.110 3.960 0.074 0.000 0.253 29 G C -0.977 173.832 174.900 -0.152 0.000 1.262 29 G CA -0.267 44.848 45.100 0.025 0.000 0.959 29 G HN 0.030 8.507 8.290 0.181 -0.079 0.524 30 S N -1.003 114.585 115.700 -0.185 0.000 2.776 30 S HA 0.228 4.514 4.470 -0.305 0.000 0.292 30 S C -1.464 173.081 174.600 -0.092 0.000 1.187 30 S CA -1.601 56.409 58.200 -0.317 0.000 0.834 30 S CB 2.417 65.137 63.200 -0.800 0.000 1.199 30 S HN -0.493 7.595 8.310 -0.051 0.191 0.514 31 T N 3.686 118.207 114.554 -0.054 0.000 2.884 31 T HA 0.208 4.561 4.350 0.005 0.000 0.298 31 T C -1.627 173.122 174.700 0.082 0.000 0.998 31 T CA -0.176 61.933 62.100 0.015 0.000 1.124 31 T CB 0.408 69.287 68.868 0.019 0.000 0.931 31 T HN 0.115 8.300 8.240 -0.092 0.000 0.531 32 P HA -0.048 4.467 4.420 0.159 0.000 0.264 32 P C -1.688 175.668 177.300 0.092 0.000 1.537 32 P CA -0.265 62.896 63.100 0.103 0.000 1.189 32 P CB -0.293 31.440 31.700 0.055 0.000 1.687 33 Y N 3.718 124.035 120.300 0.027 0.000 2.215 33 Y HA -0.453 4.084 4.550 -0.022 0.000 0.282 33 Y C -0.450 175.344 175.900 -0.177 0.000 1.207 33 Y CA 3.027 61.095 58.100 -0.053 0.000 1.196 33 Y CB 0.534 38.982 38.460 -0.020 0.000 0.969 33 Y HN -0.359 8.126 8.280 0.342 0.000 0.528 34 R N -2.781 117.640 120.500 -0.132 0.000 2.502 34 R HA 0.192 4.383 4.340 -0.248 0.000 0.298 34 R C -2.083 174.167 176.300 -0.085 0.000 1.018 34 R CA -1.794 54.185 56.100 -0.203 0.000 0.899 34 R CB 2.117 32.225 30.300 -0.319 0.000 1.181 34 R HN -0.287 7.942 8.270 -0.001 0.040 0.444 35 A N 4.644 127.416 122.820 -0.080 0.000 2.550 35 A HA -0.224 4.082 4.320 -0.023 0.000 0.263 35 A C 0.839 178.413 177.584 -0.016 0.000 1.065 35 A CA 1.946 53.960 52.037 -0.039 0.000 0.786 35 A CB -0.650 18.324 19.000 -0.044 0.000 0.985 35 A HN 0.639 8.721 8.150 -0.112 0.000 0.518 36 G N 3.859 112.665 108.800 0.010 0.000 2.159 36 G HA2 -0.274 3.702 3.960 0.027 0.000 0.227 36 G HA3 -0.274 3.696 3.960 0.017 0.000 0.227 36 G C -1.233 173.700 174.900 0.055 0.000 0.986 36 G CA -0.353 44.762 45.100 0.025 0.000 0.651 36 G HN 0.281 8.581 8.290 0.015 0.000 0.523 37 D N 2.312 122.758 120.400 0.077 0.000 2.408 37 D HA 0.225 4.960 4.640 0.158 0.000 0.243 37 D C -1.894 174.525 176.300 0.199 0.000 1.075 37 D CA -0.589 53.509 54.000 0.163 0.000 0.832 37 D CB 1.271 42.191 40.800 0.199 0.000 1.162 37 D HN 0.058 8.409 8.370 0.055 0.051 0.515 38 A N 3.527 126.450 122.820 0.173 0.000 2.842 38 A HA 0.400 4.809 4.320 0.147 0.000 0.298 38 A C -1.292 176.369 177.584 0.129 0.000 1.293 38 A CA -0.607 51.513 52.037 0.138 0.000 0.959 38 A CB 0.419 19.467 19.000 0.081 0.000 1.119 38 A HN 0.302 8.544 8.150 0.153 0.000 0.564 39 G N -1.426 107.494 108.800 0.199 0.000 3.099 39 G HA2 0.379 4.506 3.960 -0.027 0.000 0.151 39 G HA3 0.379 4.256 3.960 -0.139 0.000 0.151 39 G C -2.327 172.555 174.900 -0.030 0.000 1.265 39 G CA -1.448 43.653 45.100 0.002 0.000 0.981 39 G HN -0.331 8.103 8.290 0.375 0.081 0.601 40 I N -1.387 118.922 120.570 -0.434 0.000 2.586 40 I HA 0.530 4.956 4.170 0.075 -0.211 0.288 40 I C -1.777 173.973 176.117 -0.612 0.000 1.147 40 I CA -0.754 60.389 61.300 -0.261 0.000 1.047 40 I CB 3.239 41.161 38.000 -0.130 0.000 1.244 40 I HN -0.122 7.621 8.210 -0.778 0.000 0.429 41 F N 4.298 124.178 119.950 -0.116 0.000 2.603 41 F HA 0.755 5.355 4.527 -0.144 -0.159 0.317 41 F C -0.291 175.281 175.800 -0.379 0.000 1.066 41 F CA -2.859 54.985 58.000 -0.260 0.000 0.941 41 F CB 3.476 42.261 39.000 -0.359 0.000 1.291 41 F HN 1.012 9.392 8.300 0.308 0.105 0.472 42 V N 1.387 121.244 119.914 -0.094 0.000 2.493 42 V HA -0.193 4.178 4.120 0.112 -0.184 0.292 42 V C 0.443 176.424 176.094 -0.189 0.000 1.016 42 V CA 1.962 64.242 62.300 -0.034 0.000 1.097 42 V CB -0.539 31.292 31.823 0.013 0.000 0.947 42 V HN -0.185 7.985 8.190 -0.033 0.000 0.479 43 S N 7.561 123.236 115.700 -0.041 0.000 2.475 43 S HA -0.004 4.553 4.470 0.146 0.000 0.224 43 S C -0.240 174.457 174.600 0.162 0.000 1.042 43 S CA 0.880 59.136 58.200 0.093 0.000 0.935 43 S CB 1.329 64.631 63.200 0.170 0.000 0.801 43 S HN 0.016 8.362 8.310 0.060 0.000 0.509 44 R N -1.028 119.559 120.500 0.145 0.000 2.707 44 R HA 0.217 4.635 4.340 0.130 0.000 0.272 44 R C -2.602 173.806 176.300 0.178 0.000 1.011 44 R CA -0.332 55.850 56.100 0.138 0.000 0.893 44 R CB 3.076 33.437 30.300 0.102 0.000 1.233 44 R HN -0.875 7.490 8.270 0.158 0.000 0.464 45 I N 1.408 122.069 120.570 0.151 0.000 2.582 45 I HA 0.206 4.534 4.170 0.263 0.000 0.292 45 I C -1.529 174.666 176.117 0.130 0.000 1.066 45 I CA -1.373 60.035 61.300 0.179 0.000 1.053 45 I CB 3.943 42.036 38.000 0.155 0.000 1.241 45 I HN 0.391 8.672 8.210 0.118 0.000 0.421 46 A N 6.599 129.505 122.820 0.142 0.000 2.475 46 A HA -0.005 4.344 4.320 0.049 0.000 0.293 46 A C -0.723 176.895 177.584 0.055 0.000 1.252 46 A CA -0.174 51.914 52.037 0.084 0.000 0.920 46 A CB -0.501 18.553 19.000 0.090 0.000 1.125 46 A HN 0.393 8.660 8.150 0.195 0.000 0.528 47 E N 5.347 125.503 120.200 -0.073 0.000 2.422 47 E HA -0.396 3.546 4.350 -0.680 0.000 0.260 47 E C 1.339 177.789 176.600 -0.251 0.000 1.108 47 E CA 0.461 56.636 56.400 -0.375 0.000 0.943 47 E CB 0.707 30.184 29.700 -0.372 0.000 0.961 47 E HN -0.072 8.255 8.360 -0.054 0.000 0.443 48 G N 2.512 111.100 108.800 -0.354 0.000 2.380 48 G HA2 -0.383 3.671 3.960 0.156 0.000 0.298 48 G HA3 -0.383 3.549 3.960 -0.047 0.000 0.298 48 G C -0.699 174.240 174.900 0.065 0.000 0.989 48 G CA 0.605 45.705 45.100 -0.001 0.000 0.836 48 G HN 0.016 7.642 8.290 -1.106 0.000 0.511 49 G N -1.302 107.562 108.800 0.106 0.000 3.247 49 G HA2 0.205 4.203 3.960 0.063 0.000 0.163 49 G HA3 0.205 4.212 3.960 0.077 0.000 0.163 49 G C -1.299 173.663 174.900 0.103 0.000 1.206 49 G CA -0.685 44.468 45.100 0.088 0.000 0.918 49 G HN -0.731 7.601 8.290 0.152 0.050 0.625 50 A N 0.377 123.253 122.820 0.092 0.000 1.884 50 A HA 0.130 4.484 4.320 0.057 0.000 0.212 50 A C 1.735 179.362 177.584 0.072 0.000 1.265 50 A CA 2.340 54.422 52.037 0.074 0.000 0.626 50 A CB -0.169 18.874 19.000 0.072 0.000 0.943 50 A HN 0.434 8.640 8.150 0.093 0.000 0.466 51 A N -1.236 121.646 122.820 0.104 0.000 1.948 51 A HA -0.374 3.941 4.320 -0.010 0.000 0.220 51 A C 1.709 179.322 177.584 0.048 0.000 1.177 51 A CA 2.974 55.049 52.037 0.063 0.000 0.636 51 A CB -0.928 18.162 19.000 0.150 0.000 0.815 51 A HN 0.155 8.388 8.150 0.137 0.000 0.449 52 H N -0.487 118.590 119.070 0.011 0.000 2.266 52 H HA -0.232 4.319 4.556 -0.009 0.000 0.309 52 H C 1.935 177.258 175.328 -0.010 0.000 1.054 52 H CA 3.048 59.096 56.048 0.001 0.000 1.328 52 H CB 0.354 30.125 29.762 0.015 0.000 1.407 52 H HN -0.629 7.761 8.280 0.211 0.016 0.508 53 R N -0.059 120.454 120.500 0.021 0.000 2.178 53 R HA -0.444 3.832 4.340 -0.107 0.000 0.257 53 R C 1.847 178.080 176.300 -0.111 0.000 1.163 53 R CA 2.499 58.570 56.100 -0.048 0.000 0.981 53 R CB -0.316 30.016 30.300 0.053 0.000 0.878 53 R HN -0.406 8.015 8.270 0.251 0.000 0.454 54 A N -3.272 119.499 122.820 -0.082 0.000 1.859 54 A HA -0.316 3.969 4.320 -0.058 0.000 0.218 54 A C 0.833 178.345 177.584 -0.120 0.000 1.242 54 A CA 2.421 54.407 52.037 -0.085 0.000 0.661 54 A CB 0.043 18.994 19.000 -0.082 0.000 0.842 54 A HN -0.110 7.988 8.150 -0.042 0.026 0.455 55 G N -4.789 103.913 108.800 -0.164 0.000 2.352 55 G HA2 -0.259 3.578 3.960 -0.205 0.000 0.204 55 G HA3 -0.259 3.617 3.960 -0.140 0.000 0.204 55 G C -0.279 174.523 174.900 -0.164 0.000 1.004 55 G CA 0.266 45.265 45.100 -0.168 0.000 0.648 55 G HN -0.235 7.951 8.290 -0.174 0.000 0.491 56 T N 0.219 114.674 114.554 -0.164 0.000 3.273 56 T HA 0.046 4.241 4.350 -0.259 0.000 0.254 56 T C -1.056 173.524 174.700 -0.200 0.000 1.002 56 T CA 0.261 62.235 62.100 -0.210 0.000 0.913 56 T CB -0.625 68.128 68.868 -0.192 0.000 1.056 56 T HN -0.066 8.019 8.240 -0.142 0.069 0.576 57 L N 1.009 122.128 121.223 -0.174 0.000 2.409 57 L HA 0.160 4.388 4.340 -0.187 0.000 0.272 57 L C -2.209 174.596 176.870 -0.108 0.000 0.980 57 L CA -0.214 54.524 54.840 -0.170 0.000 0.826 57 L CB 2.255 44.191 42.059 -0.205 0.000 1.268 57 L HN -0.258 7.773 8.230 -0.164 0.100 0.407 58 Q N 1.591 121.342 119.800 -0.081 0.000 2.309 58 Q HA 0.336 4.677 4.340 0.001 0.000 0.273 58 Q C -1.489 174.519 176.000 0.013 0.000 1.040 58 Q CA -1.484 54.307 55.803 -0.020 0.000 0.834 58 Q CB 4.276 33.003 28.738 -0.018 0.000 1.345 58 Q HN -0.166 8.176 8.270 -0.100 -0.132 0.414 59 V N 4.128 124.076 119.914 0.056 0.000 2.441 59 V HA -0.394 3.868 4.120 0.062 -0.104 0.279 59 V C 0.536 176.708 176.094 0.129 0.000 0.990 59 V CA 2.319 64.675 62.300 0.093 0.000 1.116 59 V CB -1.921 29.987 31.823 0.141 0.000 0.977 59 V HN 0.606 8.835 8.190 0.064 0.000 0.470 60 G N 6.303 115.159 108.800 0.094 0.000 3.345 60 G HA2 -0.125 4.014 3.960 0.299 0.000 0.199 60 G HA3 -0.125 3.951 3.960 0.193 0.000 0.199 60 G C -0.939 174.091 174.900 0.217 0.000 1.057 60 G CA -0.497 44.716 45.100 0.189 0.000 0.865 60 G HN -0.196 8.102 8.290 0.013 0.000 0.449 61 D N 4.220 124.691 120.400 0.118 0.000 2.525 61 D HA -0.216 4.503 4.640 0.131 0.000 0.235 61 D C -1.136 175.222 176.300 0.096 0.000 1.137 61 D CA 1.948 56.006 54.000 0.097 0.000 0.868 61 D CB 0.315 41.114 40.800 -0.002 0.000 1.180 61 D HN -0.334 8.075 8.370 0.065 0.000 0.465 62 R N 3.138 123.672 120.500 0.057 0.000 2.410 62 R HA 0.338 4.505 4.340 -0.559 -0.163 0.288 62 R C -0.830 175.328 176.300 -0.236 0.000 1.051 62 R CA -0.351 55.572 56.100 -0.296 0.000 1.021 62 R CB 1.728 31.789 30.300 -0.399 0.000 1.032 62 R HN 0.227 8.560 8.270 0.105 0.000 0.481 63 V N 5.960 125.696 119.914 -0.297 0.000 2.320 63 V HA 0.041 4.237 4.120 -0.124 -0.150 0.265 63 V C -0.202 175.797 176.094 -0.158 0.000 1.048 63 V CA 0.550 62.748 62.300 -0.170 0.000 0.865 63 V CB -0.802 30.952 31.823 -0.115 0.000 1.043 63 V HN 0.687 8.610 8.190 -0.445 0.000 0.474 64 L N 7.296 128.452 121.223 -0.111 0.000 2.023 64 L HA -0.166 4.110 4.340 -0.105 0.000 0.205 64 L C 0.443 177.274 176.870 -0.065 0.000 1.073 64 L CA 2.999 57.787 54.840 -0.087 0.000 0.745 64 L CB 0.372 42.395 42.059 -0.059 0.000 0.900 64 L HN 0.309 8.484 8.230 -0.092 0.000 0.435 65 S N -5.610 110.061 115.700 -0.047 0.000 2.704 65 S HA 0.630 5.296 4.470 -0.028 -0.213 0.296 65 S C -1.646 172.944 174.600 -0.017 0.000 1.138 65 S CA -1.017 57.166 58.200 -0.028 0.000 0.875 65 S CB 3.541 66.728 63.200 -0.020 0.000 1.151 65 S HN -0.858 7.424 8.310 -0.048 0.000 0.500 66 I N -0.166 120.404 120.570 -0.001 0.000 2.571 66 I HA 0.067 4.403 4.170 0.009 -0.160 0.286 66 I C -0.594 175.531 176.117 0.014 0.000 1.134 66 I CA -0.548 60.758 61.300 0.011 0.000 1.052 66 I CB 3.720 41.732 38.000 0.021 0.000 1.237 66 I HN 0.544 8.636 8.210 0.002 0.120 0.435 67 N N 8.751 127.458 118.700 0.012 0.000 2.735 67 N HA -0.310 4.435 4.740 0.009 0.000 0.248 67 N C -0.014 175.500 175.510 0.007 0.000 1.083 67 N CA 0.981 54.037 53.050 0.010 0.000 0.703 67 N CB -0.547 37.947 38.487 0.011 0.000 1.005 67 N HN 1.085 9.363 8.380 0.012 0.109 0.550 68 G N -4.650 104.152 108.800 0.004 0.000 2.256 68 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.272 68 G HA3 -0.429 3.532 3.960 0.002 0.000 0.272 68 G C -1.836 173.068 174.900 0.006 0.000 1.076 68 G CA 0.544 45.645 45.100 0.002 0.000 0.882 68 G HN 0.403 8.683 8.290 0.002 0.011 0.497 69 V N -1.428 118.491 119.914 0.009 0.000 2.610 69 V HA 0.033 4.163 4.120 0.016 0.000 0.298 69 V C -1.423 174.676 176.094 0.008 0.000 1.067 69 V CA -1.229 61.081 62.300 0.018 0.000 0.894 69 V CB 3.585 35.431 31.823 0.038 0.000 1.015 69 V HN -0.690 7.501 8.190 0.006 0.002 0.432 70 D N 7.331 127.730 120.400 -0.002 0.000 2.389 70 D HA -0.197 4.534 4.640 -0.026 -0.106 0.263 70 D C 0.390 176.669 176.300 -0.036 0.000 1.255 70 D CA 1.126 55.113 54.000 -0.022 0.000 0.914 70 D CB -0.391 40.394 40.800 -0.026 0.000 1.116 70 D HN 0.322 8.693 8.370 0.001 0.000 0.502 71 V N 1.176 121.063 119.914 -0.045 0.000 2.988 71 V HA 0.485 4.549 4.120 -0.093 0.000 0.356 71 V C 1.290 177.332 176.094 -0.086 0.000 1.380 71 V CA -1.797 60.465 62.300 -0.063 0.000 1.184 71 V CB 0.140 31.948 31.823 -0.025 0.000 1.204 71 V HN 0.527 8.583 8.190 -0.043 0.108 0.530 72 T N 1.677 116.181 114.554 -0.084 0.000 2.607 72 T HA -0.348 3.930 4.350 -0.121 0.000 0.267 72 T C 0.774 175.424 174.700 -0.083 0.000 1.049 72 T CA 4.626 66.671 62.100 -0.092 0.000 1.162 72 T CB -0.138 68.690 68.868 -0.066 0.000 0.863 72 T HN 0.218 8.735 8.240 -0.071 -0.320 0.424 73 E N -0.856 119.301 120.200 -0.072 0.000 2.569 73 E HA 0.343 4.833 4.350 -0.032 -0.159 0.205 73 E C -1.704 174.846 176.600 -0.083 0.000 1.006 73 E CA -2.009 54.358 56.400 -0.054 0.000 0.985 73 E CB -0.483 29.195 29.700 -0.038 0.000 1.060 73 E HN 0.121 8.434 8.360 -0.077 0.000 0.460 74 A N -0.179 122.569 122.820 -0.120 0.000 2.386 74 A HA -0.029 4.104 4.320 -0.311 0.000 0.248 74 A C 0.051 177.594 177.584 -0.068 0.000 1.082 74 A CA 0.156 52.073 52.037 -0.200 0.000 0.789 74 A CB 0.851 19.711 19.000 -0.232 0.000 1.025 74 A HN -0.831 7.045 8.150 -0.107 0.210 0.490 75 R N 2.358 122.838 120.500 -0.032 0.000 2.594 75 R HA -0.042 4.346 4.340 0.079 0.000 0.272 75 R C 0.891 177.277 176.300 0.143 0.000 1.074 75 R CA -0.112 56.040 56.100 0.087 0.000 1.105 75 R CB 0.688 31.056 30.300 0.115 0.000 1.008 75 R HN 0.441 8.630 8.270 -0.134 0.000 0.472 76 H N 4.341 123.447 119.070 0.061 0.000 2.268 76 H HA -0.473 4.114 4.556 0.051 0.000 0.288 76 H C 1.639 177.005 175.328 0.062 0.000 1.088 76 H CA 5.457 61.539 56.048 0.056 0.000 1.182 76 H CB 0.021 29.812 29.762 0.049 0.000 1.348 76 H HN 0.575 9.102 8.280 0.240 -0.103 0.499 77 D N -2.865 117.634 120.400 0.166 0.000 2.133 77 D HA -0.279 4.384 4.640 0.038 0.000 0.195 77 D C 2.508 178.832 176.300 0.039 0.000 0.997 77 D CA 3.958 58.003 54.000 0.075 0.000 0.840 77 D CB -0.726 40.128 40.800 0.090 0.000 0.947 77 D HN 0.473 8.999 8.370 0.259 0.000 0.452 78 H N 0.015 119.082 119.070 -0.005 0.000 2.265 78 H HA -0.364 4.186 4.556 -0.011 0.000 0.295 78 H C 1.468 176.771 175.328 -0.041 0.000 1.084 78 H CA 3.005 59.044 56.048 -0.016 0.000 1.261 78 H CB 0.067 29.827 29.762 -0.003 0.000 1.360 78 H HN -0.235 8.086 8.280 0.202 0.079 0.487 79 A N -2.327 120.579 122.820 0.144 0.000 1.908 79 A HA -0.303 4.082 4.320 0.108 0.000 0.218 79 A C 2.642 180.204 177.584 -0.036 0.000 1.181 79 A CA 2.854 54.917 52.037 0.043 0.000 0.627 79 A CB -0.526 18.454 19.000 -0.032 0.000 0.818 79 A HN 0.085 8.316 8.150 0.136 0.000 0.445 80 V N -0.565 119.288 119.914 -0.101 0.000 2.332 80 V HA -0.505 3.538 4.120 -0.128 0.000 0.248 80 V C 2.131 178.179 176.094 -0.076 0.000 1.055 80 V CA 2.540 64.771 62.300 -0.115 0.000 1.038 80 V CB -1.422 30.320 31.823 -0.134 0.000 0.651 80 V HN -0.108 7.939 8.190 -0.124 0.068 0.450 81 S N -1.584 114.070 115.700 -0.076 0.000 2.428 81 S HA -0.343 4.082 4.470 -0.075 0.000 0.240 81 S C 0.656 175.217 174.600 -0.065 0.000 1.036 81 S CA 3.172 61.320 58.200 -0.087 0.000 1.009 81 S CB -0.053 63.055 63.200 -0.154 0.000 0.803 81 S HN -0.216 7.961 8.310 -0.075 0.088 0.486 82 L N -3.398 117.797 121.223 -0.047 0.000 2.221 82 L HA -0.118 4.206 4.340 -0.027 0.000 0.202 82 L C 0.655 177.513 176.870 -0.020 0.000 1.074 82 L CA 1.456 56.282 54.840 -0.024 0.000 0.795 82 L CB 0.328 42.386 42.059 -0.002 0.000 0.960 82 L HN -0.631 7.403 8.230 -0.044 0.170 0.458 83 L N -3.746 117.459 121.223 -0.030 0.000 2.005 83 L HA -0.344 3.994 4.340 -0.004 0.000 0.207 83 L C 2.050 178.890 176.870 -0.051 0.000 1.072 83 L CA 2.422 57.240 54.840 -0.037 0.000 0.744 83 L CB 0.596 42.606 42.059 -0.081 0.000 0.895 83 L HN -0.798 7.328 8.230 -0.040 0.081 0.433 84 T N -3.869 110.647 114.554 -0.063 0.000 2.946 84 T HA -0.392 3.921 4.350 -0.061 0.000 0.271 84 T C 0.496 175.173 174.700 -0.038 0.000 1.104 84 T CA 2.079 64.146 62.100 -0.055 0.000 1.114 84 T CB -0.320 68.517 68.868 -0.053 0.000 0.867 84 T HN -0.090 7.997 8.240 -0.071 0.110 0.513 85 A N 1.698 124.499 122.820 -0.033 0.000 2.586 85 A HA -0.143 4.161 4.320 -0.026 0.000 0.231 85 A C -0.271 177.302 177.584 -0.018 0.000 1.055 85 A CA 0.935 52.958 52.037 -0.024 0.000 0.756 85 A CB 0.369 19.357 19.000 -0.019 0.000 0.988 85 A HN -0.619 7.326 8.150 -0.036 0.183 0.509 86 A N 2.931 125.741 122.820 -0.015 0.000 3.091 86 A HA 0.033 4.346 4.320 -0.011 0.000 0.264 86 A C -1.092 176.489 177.584 -0.006 0.000 1.673 86 A CA -0.336 51.694 52.037 -0.011 0.000 1.362 86 A CB -1.435 17.559 19.000 -0.011 0.000 1.137 86 A HN 0.388 8.528 8.150 -0.016 0.000 0.617 87 S N 1.689 117.387 115.700 -0.003 0.000 2.526 87 S HA 0.431 4.902 4.470 0.000 0.000 0.293 87 S C -1.034 173.570 174.600 0.006 0.000 1.092 87 S CA -3.547 54.654 58.200 0.002 0.000 0.980 87 S CB 1.183 64.385 63.200 0.003 0.000 1.048 87 S HN -0.549 7.707 8.310 -0.004 0.052 0.483 88 P HA 0.104 4.531 4.420 0.011 0.000 0.230 88 P C -1.061 176.248 177.300 0.015 0.000 1.158 88 P CA 0.878 63.984 63.100 0.010 0.000 0.769 88 P CB 0.376 32.081 31.700 0.007 0.000 0.807 89 T N -4.209 110.354 114.554 0.015 0.000 2.900 89 T HA 0.664 5.212 4.350 0.023 -0.184 0.295 89 T C -0.739 173.975 174.700 0.024 0.000 1.044 89 T CA -2.120 59.991 62.100 0.019 0.000 0.995 89 T CB 3.370 72.246 68.868 0.013 0.000 1.072 89 T HN -0.677 7.513 8.240 0.012 0.057 0.473 90 I N 2.692 123.282 120.570 0.033 0.000 2.560 90 I HA 0.163 4.352 4.170 0.033 0.000 0.283 90 I C -1.602 174.536 176.117 0.035 0.000 1.115 90 I CA -0.274 61.052 61.300 0.043 0.000 1.066 90 I CB 3.472 41.518 38.000 0.077 0.000 1.221 90 I HN -0.069 8.161 8.210 0.033 0.000 0.450 91 A N 8.477 131.309 122.820 0.021 0.000 2.309 91 A HA 0.411 4.897 4.320 0.002 -0.165 0.290 91 A C -1.160 176.427 177.584 0.005 0.000 1.206 91 A CA -1.252 50.790 52.037 0.008 0.000 0.850 91 A CB 0.884 19.886 19.000 0.003 0.000 1.118 91 A HN 0.460 8.621 8.150 0.020 0.000 0.523 92 L N 4.451 125.665 121.223 -0.014 0.000 2.349 92 L HA 0.391 4.724 4.340 -0.011 0.000 0.278 92 L C -1.003 175.843 176.870 -0.039 0.000 0.996 92 L CA -1.536 53.287 54.840 -0.029 0.000 0.825 92 L CB 2.348 44.368 42.059 -0.065 0.000 1.243 92 L HN -0.033 8.182 8.230 -0.024 0.000 0.412 93 L N 6.330 127.534 121.223 -0.031 0.000 2.385 93 L HA 0.310 4.806 4.340 -0.013 -0.163 0.285 93 L C -1.909 174.942 176.870 -0.032 0.000 1.125 93 L CA -0.824 54.001 54.840 -0.025 0.000 0.890 93 L CB 0.223 42.267 42.059 -0.025 0.000 1.251 93 L HN -0.168 8.046 8.230 -0.028 0.000 0.445 94 L N 5.556 126.770 121.223 -0.014 0.000 2.325 94 L HA 0.582 5.102 4.340 -0.044 -0.206 0.279 94 L C -1.021 175.884 176.870 0.058 0.000 1.054 94 L CA -1.219 53.615 54.840 -0.010 0.000 0.804 94 L CB 1.595 43.629 42.059 -0.042 0.000 1.200 94 L HN -0.302 7.929 8.230 0.002 0.000 0.436 95 E N 1.977 122.202 120.200 0.042 0.000 2.129 95 E HA 0.213 4.615 4.350 0.087 0.000 0.268 95 E C -1.528 175.130 176.600 0.097 0.000 0.900 95 E CA -1.622 54.819 56.400 0.069 0.000 0.755 95 E CB 2.097 31.815 29.700 0.030 0.000 1.117 95 E HN -0.128 8.237 8.360 0.009 0.000 0.410 96 R N 8.455 129.048 120.500 0.154 0.000 2.205 96 R HA 0.230 4.621 4.340 0.086 0.000 0.342 96 R C -0.421 175.938 176.300 0.099 0.000 1.058 96 R CA -1.247 54.932 56.100 0.132 0.000 0.904 96 R CB 0.480 30.906 30.300 0.209 0.000 1.089 96 R HN 0.067 8.465 8.270 0.213 0.000 0.471 97 E N 6.813 127.059 120.200 0.077 0.000 2.259 97 E HA 0.070 4.454 4.350 0.057 0.000 0.281 97 E C -0.641 175.990 176.600 0.052 0.000 1.027 97 E CA -0.765 55.673 56.400 0.063 0.000 0.838 97 E CB 1.614 31.355 29.700 0.068 0.000 1.066 97 E HN 0.228 8.635 8.360 0.080 0.000 0.401 98 A N 7.132 129.977 122.820 0.043 0.000 2.655 98 A HA 0.092 4.433 4.320 0.035 0.000 0.297 98 A C 0.936 178.537 177.584 0.028 0.000 1.461 98 A CA -0.376 51.681 52.037 0.034 0.000 1.146 98 A CB -0.727 18.290 19.000 0.028 0.000 1.108 98 A HN 0.620 8.795 8.150 0.041 0.000 0.550 99 G N 3.815 112.632 108.800 0.028 0.000 2.942 99 G HA2 -0.284 3.691 3.960 0.025 0.000 0.199 99 G HA3 -0.284 3.689 3.960 0.022 0.000 0.199 99 G C -0.670 174.241 174.900 0.018 0.000 1.440 99 G CA 0.589 45.703 45.100 0.023 0.000 0.815 99 G HN -0.247 8.061 8.290 0.030 0.000 0.675 100 S N -0.516 115.193 115.700 0.015 0.000 3.486 100 S HA -0.149 4.327 4.470 0.010 0.000 0.371 100 S C -0.131 174.475 174.600 0.010 0.000 1.001 100 S CA 0.307 58.514 58.200 0.012 0.000 1.164 100 S CB -1.297 61.910 63.200 0.012 0.000 0.911 100 S HN -0.320 7.999 8.310 0.015 0.000 0.472 101 G N 0.829 109.634 108.800 0.010 0.000 3.428 101 G HA2 0.068 4.033 3.960 0.008 0.000 0.344 101 G HA3 0.068 4.034 3.960 0.009 0.000 0.344 101 G C -1.973 172.930 174.900 0.005 0.000 1.256 101 G CA -1.354 43.751 45.100 0.008 0.000 1.209 101 G HN -0.137 8.147 8.290 0.011 0.012 0.470 102 P HA 0.185 4.606 4.420 0.002 0.000 0.268 102 P C -0.701 176.600 177.300 0.002 0.000 1.282 102 P CA -0.076 63.026 63.100 0.003 0.000 0.880 102 P CB 0.482 32.184 31.700 0.003 0.000 0.971 103 S N 5.285 120.986 115.700 0.001 0.000 2.338 103 S HA -0.236 4.234 4.470 0.000 0.000 0.218 103 S C 1.638 176.238 174.600 -0.001 0.000 1.032 103 S CA 2.504 60.704 58.200 -0.000 0.000 0.999 103 S CB -0.057 63.142 63.200 -0.002 0.000 0.905 103 S HN 0.355 8.665 8.310 0.000 0.000 0.439 104 S N 1.137 116.836 115.700 -0.001 0.000 2.389 104 S HA -0.130 4.339 4.470 -0.002 0.000 0.229 104 S C 0.935 175.534 174.600 -0.000 0.000 1.048 104 S CA 1.548 59.747 58.200 -0.001 0.000 1.117 104 S CB 0.180 63.379 63.200 -0.001 0.000 1.020 104 S HN -0.037 8.272 8.310 -0.002 0.000 0.430 105 G N 0.000 108.800 108.800 0.000 0.000 5.446 105 G HA2 0.000 nan 3.960 nan 0.000 0.244 105 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 105 G CA 0.000 45.100 45.100 0.001 0.000 0.502 105 G HN 0.000 8.290 8.290 0.000 0.000 0.925