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 1o46_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCPT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.507 174.600 -0.155 0.000 1.055 1 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 1 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 2 I N 1.371 121.803 120.570 -0.230 0.000 2.194 2 I HA -0.218 3.959 4.170 0.012 0.000 0.246 2 I C 2.150 178.002 176.117 -0.442 0.000 1.093 2 I CA 1.298 62.339 61.300 -0.432 0.000 1.355 2 I CB -0.486 37.135 38.000 -0.632 0.000 1.046 2 I HN 0.541 nan 8.210 nan 0.000 0.413 3 Q N 1.315 120.951 119.800 -0.273 0.000 2.325 3 Q HA -0.200 4.147 4.340 0.012 0.000 0.211 3 Q C 2.397 178.388 176.000 -0.016 0.000 0.988 3 Q CA 2.075 57.869 55.803 -0.015 0.000 0.887 3 Q CB -0.313 28.441 28.738 0.026 0.000 0.915 3 Q HN 0.814 nan 8.270 nan 0.000 0.440 4 A N 0.715 123.465 122.820 -0.117 0.000 1.943 4 A HA -0.034 4.293 4.320 0.012 0.000 0.213 4 A C 0.742 178.197 177.584 -0.214 0.000 1.181 4 A CA 0.054 52.014 52.037 -0.129 0.000 0.653 4 A CB 0.071 19.004 19.000 -0.111 0.000 0.833 4 A HN 0.139 nan 8.150 nan 0.000 0.451 5 E N 1.696 121.667 120.200 -0.382 0.000 2.529 5 E HA -0.068 4.289 4.350 0.012 0.000 0.259 5 E C 0.950 177.204 176.600 -0.576 0.000 0.966 5 E CA 0.400 56.400 56.400 -0.668 0.000 0.937 5 E CB 0.329 29.103 29.700 -1.543 0.000 0.923 5 E HN 0.683 nan 8.360 nan 0.000 0.468 6 E N 4.900 124.850 120.200 -0.417 0.000 2.204 6 E HA -0.194 4.163 4.350 0.012 0.000 0.195 6 E C 1.260 177.845 176.600 -0.025 0.000 0.990 6 E CA 1.098 57.388 56.400 -0.182 0.000 0.821 6 E CB -0.282 29.375 29.700 -0.072 0.000 0.750 6 E HN 0.790 nan 8.360 nan 0.000 0.477 7 W N -0.236 121.140 121.300 0.126 0.000 3.180 7 W HA 0.158 4.824 4.660 0.008 0.000 0.254 7 W C -0.045 176.623 176.519 0.248 0.000 1.318 7 W CA -0.880 56.499 57.345 0.058 0.000 1.608 7 W CB -0.904 28.470 29.460 -0.142 0.000 1.124 7 W HN -0.163 nan 8.180 nan 0.000 0.694 8 Y N 1.900 122.228 120.300 0.047 0.000 2.535 8 Y HA 0.218 4.777 4.550 0.015 0.000 0.349 8 Y C 0.376 176.469 175.900 0.322 0.000 0.992 8 Y CA -1.371 56.834 58.100 0.176 0.000 1.248 8 Y CB -0.100 38.273 38.460 -0.146 0.000 1.124 8 Y HN -0.226 nan 8.280 nan 0.000 0.520 9 F N 3.189 122.885 119.950 -0.423 0.000 2.789 9 F HA 0.199 4.733 4.527 0.011 0.000 0.300 9 F C 1.820 177.348 175.800 -0.454 0.000 1.132 9 F CA 0.232 58.041 58.000 -0.318 0.000 1.404 9 F CB -0.648 38.259 39.000 -0.155 0.000 1.114 9 F HN 0.781 nan 8.300 nan 0.000 0.584 10 G N 0.537 108.802 108.800 -0.890 0.000 2.622 10 G HA2 -0.418 3.549 3.960 0.012 0.000 0.307 10 G HA3 -0.418 3.549 3.960 0.012 0.000 0.307 10 G C 0.635 175.475 174.900 -0.100 0.000 1.226 10 G CA 0.200 44.982 45.100 -0.529 0.000 0.997 10 G HN 0.280 nan 8.290 nan 0.000 0.551 11 K N 1.679 122.084 120.400 0.009 0.000 2.243 11 K HA 0.405 4.733 4.320 0.012 0.000 0.232 11 K C 0.455 177.069 176.600 0.024 0.000 1.237 11 K CA 0.203 56.510 56.287 0.034 0.000 1.161 11 K CB -1.095 31.434 32.500 0.048 0.000 1.505 11 K HN 0.557 nan 8.250 nan 0.000 0.271 12 I N -1.291 119.300 120.570 0.034 0.000 2.785 12 I HA 0.443 4.620 4.170 0.012 0.000 0.302 12 I C 0.150 176.290 176.117 0.037 0.000 1.069 12 I CA -1.020 60.308 61.300 0.046 0.000 1.045 12 I CB 1.946 40.003 38.000 0.094 0.000 1.236 12 I HN 0.080 nan 8.210 nan 0.000 0.429 13 T N 0.224 114.793 114.554 0.026 0.000 2.788 13 T HA 0.279 4.636 4.350 0.012 0.000 0.287 13 T C 1.005 175.702 174.700 -0.005 0.000 1.007 13 T CA -0.310 61.792 62.100 0.004 0.000 1.005 13 T CB 1.467 70.334 68.868 -0.001 0.000 1.012 13 T HN 0.916 nan 8.240 nan 0.000 0.530 14 R N 0.486 120.953 120.500 -0.056 0.000 2.080 14 R HA -0.148 4.199 4.340 0.012 0.000 0.236 14 R C 2.621 178.891 176.300 -0.050 0.000 1.137 14 R CA 1.666 57.687 56.100 -0.132 0.000 0.943 14 R CB -0.359 29.802 30.300 -0.232 0.000 0.846 14 R HN 0.824 nan 8.270 nan 0.000 0.431 15 R N 0.248 120.730 120.500 -0.030 0.000 2.091 15 R HA -0.213 4.134 4.340 0.012 0.000 0.238 15 R C 2.153 178.471 176.300 0.031 0.000 1.136 15 R CA 2.125 58.228 56.100 0.005 0.000 0.959 15 R CB -0.286 30.014 30.300 -0.001 0.000 0.856 15 R HN 0.263 nan 8.270 nan 0.000 0.437 16 E N 0.657 120.877 120.200 0.033 0.000 2.051 16 E HA -0.174 4.183 4.350 0.012 0.000 0.192 16 E C 1.918 178.563 176.600 0.076 0.000 0.991 16 E CA 2.109 58.540 56.400 0.052 0.000 0.799 16 E CB -0.279 29.453 29.700 0.054 0.000 0.748 16 E HN 0.420 nan 8.360 nan 0.000 0.449 17 S N 0.158 115.908 115.700 0.084 0.000 2.374 17 S HA -0.271 4.207 4.470 0.012 0.000 0.227 17 S C 1.918 176.570 174.600 0.087 0.000 1.037 17 S CA 1.597 59.848 58.200 0.085 0.000 1.024 17 S CB -0.571 62.686 63.200 0.096 0.000 0.861 17 S HN 0.434 nan 8.310 nan 0.000 0.456 18 E N 0.772 121.040 120.200 0.114 0.000 2.106 18 E HA -0.093 4.264 4.350 0.012 0.000 0.192 18 E C 2.413 179.049 176.600 0.060 0.000 0.984 18 E CA 0.794 57.252 56.400 0.098 0.000 0.806 18 E CB -0.201 29.565 29.700 0.109 0.000 0.750 18 E HN 0.578 nan 8.360 nan 0.000 0.458 19 R N 0.902 121.435 120.500 0.056 0.000 2.092 19 R HA -0.105 4.243 4.340 0.012 0.000 0.231 19 R C 2.262 178.592 176.300 0.049 0.000 1.119 19 R CA 0.819 56.946 56.100 0.046 0.000 0.970 19 R CB -0.058 30.267 30.300 0.042 0.000 0.864 19 R HN 0.168 nan 8.270 nan 0.000 0.440 20 L N 0.414 121.674 121.223 0.062 0.000 2.072 20 L HA -0.148 4.199 4.340 0.012 0.000 0.205 20 L C 2.305 179.200 176.870 0.042 0.000 1.079 20 L CA 1.003 55.885 54.840 0.071 0.000 0.752 20 L CB -0.267 41.864 42.059 0.122 0.000 0.906 20 L HN 0.232 nan 8.230 nan 0.000 0.436 21 L N -0.557 120.680 121.223 0.025 0.000 2.156 21 L HA -0.138 4.209 4.340 0.012 0.000 0.208 21 L C 1.634 178.515 176.870 0.018 0.000 1.095 21 L CA 0.657 55.502 54.840 0.008 0.000 0.770 21 L CB -0.231 41.820 42.059 -0.012 0.000 0.914 21 L HN 0.229 nan 8.230 nan 0.000 0.439 22 L N 0.940 122.179 121.223 0.027 0.000 2.873 22 L HA 0.043 4.390 4.340 0.012 0.000 0.252 22 L C 0.510 177.399 176.870 0.032 0.000 1.266 22 L CA -0.248 54.611 54.840 0.033 0.000 1.111 22 L CB -0.972 41.107 42.059 0.034 0.000 1.440 22 L HN 0.250 nan 8.230 nan 0.000 0.427 23 N N 0.769 119.485 118.700 0.026 0.000 2.479 23 N HA 0.175 4.922 4.740 0.012 0.000 0.285 23 N C 0.940 176.459 175.510 0.014 0.000 1.075 23 N CA 0.290 53.352 53.050 0.020 0.000 0.967 23 N CB 1.993 40.490 38.487 0.018 0.000 1.137 23 N HN 0.149 nan 8.380 nan 0.000 0.472 24 A N 3.704 126.531 122.820 0.011 0.000 2.076 24 A HA -0.141 4.186 4.320 0.012 0.000 0.220 24 A C 1.649 179.212 177.584 -0.035 0.000 1.160 24 A CA 1.366 53.401 52.037 -0.003 0.000 0.653 24 A CB -0.337 18.662 19.000 -0.002 0.000 0.801 24 A HN 0.882 nan 8.150 nan 0.000 0.455 25 E N 0.076 120.261 120.200 -0.025 0.000 2.358 25 E HA -0.046 4.312 4.350 0.012 0.000 0.195 25 E C -0.321 176.256 176.600 -0.038 0.000 1.010 25 E CA -0.239 56.142 56.400 -0.033 0.000 0.856 25 E CB -0.042 29.648 29.700 -0.018 0.000 0.795 25 E HN 0.486 nan 8.360 nan 0.000 0.504 26 N N 2.680 121.363 118.700 -0.028 0.000 2.442 26 N HA 0.080 4.828 4.740 0.012 0.000 0.265 26 N C -2.285 173.192 175.510 -0.055 0.000 1.138 26 N CA -0.935 52.099 53.050 -0.027 0.000 0.956 26 N CB 0.618 39.100 38.487 -0.008 0.000 1.067 26 N HN 0.053 nan 8.380 nan 0.000 0.474 27 P HA 0.223 nan 4.420 nan 0.000 0.279 27 P C -0.197 177.030 177.300 -0.122 0.000 1.252 27 P CA -0.510 62.528 63.100 -0.103 0.000 0.811 27 P CB 1.213 32.864 31.700 -0.082 0.000 1.035 28 R N 0.297 120.681 120.500 -0.193 0.000 2.587 28 R HA 0.192 4.539 4.340 0.012 0.000 0.268 28 R C 1.345 177.378 176.300 -0.444 0.000 0.978 28 R CA 1.436 57.330 56.100 -0.344 0.000 1.097 28 R CB -0.840 29.109 30.300 -0.584 0.000 0.917 28 R HN 0.934 nan 8.270 nan 0.000 0.414 29 G N 1.698 110.365 108.800 -0.221 0.000 2.175 29 G HA2 -0.281 3.686 3.960 0.012 0.000 0.244 29 G HA3 -0.281 3.686 3.960 0.012 0.000 0.244 29 G C 0.250 175.225 174.900 0.125 0.000 0.982 29 G CA 0.222 45.318 45.100 -0.007 0.000 0.641 29 G HN 0.611 nan 8.290 nan 0.000 0.527 30 T N 1.291 115.889 114.554 0.072 0.000 2.940 30 T HA 0.489 4.847 4.350 0.012 0.000 0.309 30 T C -0.046 174.750 174.700 0.161 0.000 1.056 30 T CA 1.177 63.338 62.100 0.102 0.000 1.137 30 T CB 0.447 69.325 68.868 0.016 0.000 0.976 30 T HN 1.255 nan 8.240 nan 0.000 0.547 31 F N 1.579 121.493 119.950 -0.060 0.000 2.713 31 F HA 0.762 5.295 4.527 0.010 0.000 0.311 31 F C -1.996 173.708 175.800 -0.160 0.000 1.141 31 F CA -1.775 56.166 58.000 -0.098 0.000 0.939 31 F CB 1.129 40.077 39.000 -0.086 0.000 1.325 31 F HN 0.515 nan 8.300 nan 0.000 0.453 32 L N 0.286 121.405 121.223 -0.174 0.000 2.540 32 L HA 0.933 5.281 4.340 0.012 0.000 0.256 32 L C -1.936 174.948 176.870 0.025 0.000 1.001 32 L CA -1.141 53.463 54.840 -0.394 0.000 0.843 32 L CB 1.668 43.003 42.059 -1.205 0.000 1.436 32 L HN 0.624 nan 8.230 nan 0.000 0.410 33 V N 1.262 121.286 119.914 0.184 0.000 2.581 33 V HA 0.881 5.008 4.120 0.012 0.000 0.303 33 V C -0.108 176.075 176.094 0.148 0.000 1.041 33 V CA -0.362 62.122 62.300 0.307 0.000 0.907 33 V CB 1.707 33.879 31.823 0.582 0.000 0.994 33 V HN 1.049 nan 8.190 nan 0.000 0.442 34 R N 2.081 122.694 120.500 0.187 0.000 2.810 34 R HA 0.652 4.999 4.340 0.012 0.000 0.266 34 R C -0.967 175.526 176.300 0.321 0.000 1.061 34 R CA -1.042 55.104 56.100 0.077 0.000 0.943 34 R CB 1.696 32.030 30.300 0.056 0.000 1.237 34 R HN 0.508 nan 8.270 nan 0.000 0.459 35 E N 1.011 121.346 120.200 0.225 0.000 2.383 35 E HA 0.070 4.427 4.350 0.012 0.000 0.264 35 E C -0.514 176.141 176.600 0.092 0.000 1.050 35 E CA -0.187 56.324 56.400 0.185 0.000 0.896 35 E CB 1.274 31.041 29.700 0.112 0.000 0.982 35 E HN 0.469 nan 8.360 nan 0.000 0.424 36 S N 2.110 117.823 115.700 0.023 0.000 2.548 36 S HA 0.002 4.479 4.470 0.012 0.000 0.277 36 S C 0.885 175.479 174.600 -0.009 0.000 1.315 36 S CA -0.287 57.919 58.200 0.009 0.000 1.050 36 S CB 0.805 63.993 63.200 -0.020 0.000 0.918 36 S HN 0.505 nan 8.310 nan 0.000 0.497 37 E N 2.246 122.437 120.200 -0.016 0.000 2.118 37 E HA -0.134 4.224 4.350 0.012 0.000 0.195 37 E C 1.633 178.220 176.600 -0.021 0.000 0.992 37 E CA 1.829 58.217 56.400 -0.020 0.000 0.804 37 E CB -0.060 29.620 29.700 -0.033 0.000 0.741 37 E HN 0.964 nan 8.360 nan 0.000 0.458 38 T N -3.173 111.366 114.554 -0.025 0.000 2.969 38 T HA 0.072 4.430 4.350 0.012 0.000 0.250 38 T C 0.840 175.525 174.700 -0.025 0.000 1.021 38 T CA -0.232 61.855 62.100 -0.023 0.000 1.003 38 T CB 0.496 69.351 68.868 -0.021 0.000 1.040 38 T HN -0.188 nan 8.240 nan 0.000 0.492 39 T N 4.266 118.801 114.554 -0.032 0.000 2.733 39 T HA 0.392 4.749 4.350 0.012 0.000 0.294 39 T C -0.039 174.624 174.700 -0.061 0.000 0.956 39 T CA -0.882 61.195 62.100 -0.039 0.000 0.987 39 T CB 1.085 69.932 68.868 -0.036 0.000 0.920 39 T HN 0.492 nan 8.240 nan 0.000 0.470 40 K N 1.837 122.204 120.400 -0.054 0.000 2.295 40 K HA 0.445 4.773 4.320 0.012 0.000 0.270 40 K C 1.199 177.740 176.600 -0.098 0.000 1.011 40 K CA -0.003 56.243 56.287 -0.068 0.000 0.953 40 K CB 0.259 32.734 32.500 -0.041 0.000 0.956 40 K HN 0.708 nan 8.250 nan 0.000 0.477 41 G N 0.530 109.243 108.800 -0.145 0.000 2.212 41 G HA2 -0.328 3.639 3.960 0.012 0.000 0.266 41 G HA3 -0.328 3.639 3.960 0.012 0.000 0.266 41 G C 0.190 174.919 174.900 -0.285 0.000 0.978 41 G CA 0.323 45.316 45.100 -0.179 0.000 0.632 41 G HN 1.062 nan 8.290 nan 0.000 0.537 42 A N -0.791 121.858 122.820 -0.285 0.000 2.294 42 A HA 0.906 5.233 4.320 0.012 0.000 0.330 42 A C -0.520 176.831 177.584 -0.389 0.000 1.133 42 A CA -0.570 51.327 52.037 -0.234 0.000 0.836 42 A CB 1.040 19.991 19.000 -0.083 0.000 1.190 42 A HN 0.687 nan 8.150 nan 0.000 0.492 43 Y N -1.269 119.111 120.300 0.132 0.000 2.633 43 Y HA 0.582 5.140 4.550 0.013 0.000 0.339 43 Y C 0.017 176.007 175.900 0.149 0.000 1.045 43 Y CA -0.748 57.461 58.100 0.182 0.000 1.098 43 Y CB 2.107 40.730 38.460 0.272 0.000 1.296 43 Y HN 0.687 nan 8.280 nan 0.000 0.494 44 C N 1.945 121.462 119.300 0.362 0.000 2.498 44 C HA 0.551 5.018 4.460 0.012 0.000 0.316 44 C C -0.802 174.343 174.990 0.259 0.000 1.209 44 C CA -0.889 58.284 59.018 0.258 0.000 1.518 44 C CB 1.043 28.895 27.740 0.186 0.000 2.147 44 C HN 0.642 nan 8.230 nan 0.000 0.483 45 L N 3.364 124.730 121.223 0.239 0.000 2.255 45 L HA 0.496 4.843 4.340 0.012 0.000 0.289 45 L C 0.005 177.007 176.870 0.219 0.000 1.046 45 L CA 0.798 55.763 54.840 0.208 0.000 0.816 45 L CB 0.657 42.793 42.059 0.128 0.000 1.197 45 L HN 0.734 nan 8.230 nan 0.000 0.427 46 S N 4.029 119.820 115.700 0.152 0.000 2.442 46 S HA 0.758 5.235 4.470 0.012 0.000 0.297 46 S C -0.605 174.012 174.600 0.028 0.000 1.131 46 S CA -0.572 57.648 58.200 0.033 0.000 1.092 46 S CB 1.472 64.733 63.200 0.103 0.000 0.998 46 S HN 0.433 nan 8.310 nan 0.000 0.478 47 V N 2.889 122.786 119.914 -0.027 0.000 2.709 47 V HA 0.530 4.657 4.120 0.012 0.000 0.308 47 V C 0.043 176.138 176.094 0.002 0.000 1.062 47 V CA -0.972 61.366 62.300 0.063 0.000 0.901 47 V CB 2.173 34.107 31.823 0.184 0.000 1.003 47 V HN 0.937 nan 8.190 nan 0.000 0.425 48 S N 2.221 117.934 115.700 0.022 0.000 2.562 48 S HA 0.686 5.163 4.470 0.012 0.000 0.275 48 S C -0.748 173.864 174.600 0.021 0.000 1.281 48 S CA -0.389 57.815 58.200 0.007 0.000 1.045 48 S CB 1.773 64.979 63.200 0.010 0.000 0.962 48 S HN 0.798 nan 8.310 nan 0.000 0.503 49 D N 0.048 120.468 120.400 0.034 0.000 2.531 49 D HA 0.701 5.349 4.640 0.012 0.000 0.244 49 D C -1.767 174.606 176.300 0.121 0.000 1.090 49 D CA -0.701 53.334 54.000 0.059 0.000 0.989 49 D CB 1.719 42.551 40.800 0.053 0.000 1.433 49 D HN 0.527 nan 8.370 nan 0.000 0.492 50 F N 1.445 121.382 119.950 -0.023 0.000 2.623 50 F HA 0.384 4.918 4.527 0.012 0.000 0.323 50 F C -1.937 173.865 175.800 0.002 0.000 1.158 50 F CA -0.554 57.437 58.000 -0.016 0.000 1.030 50 F CB 1.302 40.284 39.000 -0.030 0.000 1.280 50 F HN 0.338 nan 8.300 nan 0.000 0.474 51 D N 2.891 122.804 120.400 -0.812 0.000 2.579 51 D HA 0.322 4.969 4.640 0.012 0.000 0.257 51 D C -0.572 175.335 176.300 -0.655 0.000 1.176 51 D CA -0.685 53.016 54.000 -0.498 0.000 0.914 51 D CB 0.895 41.590 40.800 -0.175 0.000 1.431 51 D HN 0.263 nan 8.370 nan 0.000 0.454 52 N N -0.190 118.334 118.700 -0.293 0.000 2.354 52 N HA 0.049 4.797 4.740 0.012 0.000 0.179 52 N C 1.556 176.968 175.510 -0.163 0.000 1.021 52 N CA 1.242 54.179 53.050 -0.189 0.000 0.887 52 N CB -0.409 38.052 38.487 -0.045 0.000 0.974 52 N HN 0.579 nan 8.380 nan 0.000 0.437 53 A N 1.783 124.517 122.820 -0.144 0.000 1.828 53 A HA -0.112 4.215 4.320 0.012 0.000 0.215 53 A C 1.911 179.420 177.584 -0.124 0.000 1.203 53 A CA 1.460 53.435 52.037 -0.103 0.000 0.614 53 A CB -0.303 18.651 19.000 -0.077 0.000 0.844 53 A HN 0.213 nan 8.150 nan 0.000 0.445 54 K N -0.951 119.352 120.400 -0.162 0.000 2.379 54 K HA 0.313 4.641 4.320 0.012 0.000 0.194 54 K C 1.105 177.574 176.600 -0.219 0.000 1.031 54 K CA 0.442 56.637 56.287 -0.153 0.000 1.037 54 K CB 0.001 32.421 32.500 -0.133 0.000 0.824 54 K HN 0.733 nan 8.250 nan 0.000 0.516 55 G N 2.096 110.647 108.800 -0.415 0.000 2.562 55 G HA2 -0.292 3.675 3.960 0.012 0.000 0.250 55 G HA3 -0.292 3.675 3.960 0.012 0.000 0.250 55 G C -0.722 173.934 174.900 -0.408 0.000 1.269 55 G CA -0.449 44.344 45.100 -0.512 0.000 0.919 55 G HN 0.165 nan 8.290 nan 0.000 0.574 56 L N 2.298 123.528 121.223 0.012 0.000 2.410 56 L HA 0.595 4.942 4.340 0.012 0.000 0.273 56 L C 0.582 177.475 176.870 0.039 0.000 1.144 56 L CA 0.489 55.430 54.840 0.168 0.000 0.863 56 L CB -0.256 41.934 42.059 0.217 0.000 1.140 56 L HN 1.249 nan 8.230 nan 0.000 0.463 57 N N 2.802 121.516 118.700 0.024 0.000 2.934 57 N HA 0.723 5.471 4.740 0.012 0.000 0.253 57 N C -1.893 173.601 175.510 -0.028 0.000 1.466 57 N CA -1.004 52.040 53.050 -0.011 0.000 0.858 57 N CB 1.541 40.004 38.487 -0.039 0.000 1.459 57 N HN 0.180 nan 8.380 nan 0.000 0.532 58 V N -0.236 119.638 119.914 -0.067 0.000 2.769 58 V HA 0.621 4.748 4.120 0.012 0.000 0.312 58 V C -0.610 175.319 176.094 -0.276 0.000 1.061 58 V CA -0.724 61.481 62.300 -0.159 0.000 0.931 58 V CB 1.784 33.505 31.823 -0.169 0.000 1.010 58 V HN 0.633 nan 8.190 nan 0.000 0.433 59 K N 2.065 122.229 120.400 -0.393 0.000 2.375 59 K HA 0.596 4.923 4.320 0.012 0.000 0.249 59 K C -1.296 174.828 176.600 -0.794 0.000 0.942 59 K CA -0.718 55.254 56.287 -0.524 0.000 0.806 59 K CB 2.108 34.322 32.500 -0.476 0.000 1.227 59 K HN 0.746 nan 8.250 nan 0.000 0.430 60 H N 1.906 120.692 119.070 -0.472 0.000 2.589 60 H HA 0.295 4.858 4.556 0.012 0.000 0.335 60 H C -0.925 174.106 175.328 -0.495 0.000 1.019 60 H CA -0.442 55.406 56.048 -0.332 0.000 1.213 60 H CB 0.945 30.618 29.762 -0.148 0.000 1.472 60 H HN 0.446 nan 8.280 nan 0.000 0.508 61 Y N 1.358 121.700 120.300 0.070 0.000 2.335 61 Y HA 0.206 4.764 4.550 0.013 0.000 0.338 61 Y C 0.727 176.661 175.900 0.057 0.000 0.977 61 Y CA -0.745 57.373 58.100 0.030 0.000 1.114 61 Y CB 1.746 40.175 38.460 -0.050 0.000 1.182 61 Y HN 0.380 nan 8.280 nan 0.000 0.463 62 K N 3.973 124.485 120.400 0.187 0.000 2.298 62 K HA 0.437 4.764 4.320 0.012 0.000 0.280 62 K C -1.004 175.673 176.600 0.128 0.000 1.032 62 K CA -0.101 56.270 56.287 0.139 0.000 0.958 62 K CB 0.459 33.010 32.500 0.085 0.000 0.978 62 K HN 0.665 nan 8.250 nan 0.000 0.472 63 I N 5.830 126.490 120.570 0.149 0.000 2.362 63 I HA 0.297 4.474 4.170 0.012 0.000 0.289 63 I C 0.031 176.174 176.117 0.044 0.000 0.994 63 I CA -1.054 60.322 61.300 0.127 0.000 1.158 63 I CB 1.262 39.427 38.000 0.276 0.000 1.315 63 I HN 0.470 nan 8.210 nan 0.000 0.451 64 R N 4.415 124.739 120.500 -0.293 0.000 2.532 64 R HA 0.571 4.918 4.340 0.012 0.000 0.272 64 R C -0.479 175.596 176.300 -0.375 0.000 1.032 64 R CA -1.076 54.785 56.100 -0.399 0.000 1.089 64 R CB 0.846 30.743 30.300 -0.671 0.000 1.098 64 R HN 0.364 nan 8.270 nan 0.000 0.526 65 K N 1.684 121.927 120.400 -0.262 0.000 2.578 65 K HA 0.367 4.694 4.320 0.012 0.000 0.250 65 K C -1.079 175.386 176.600 -0.225 0.000 0.955 65 K CA -0.290 55.767 56.287 -0.383 0.000 0.825 65 K CB 0.744 33.001 32.500 -0.406 0.000 1.151 65 K HN 0.537 nan 8.250 nan 0.000 0.432 66 L N 2.668 123.799 121.223 -0.154 0.000 2.439 66 L HA 0.389 4.737 4.340 0.012 0.000 0.259 66 L C 0.396 177.218 176.870 -0.080 0.000 1.129 66 L CA -0.735 54.078 54.840 -0.045 0.000 0.803 66 L CB 0.861 42.942 42.059 0.036 0.000 1.161 66 L HN 0.670 nan 8.230 nan 0.000 0.462 67 D N -0.850 119.526 120.400 -0.039 0.000 2.348 67 D HA -0.042 4.605 4.640 0.012 0.000 0.211 67 D C 1.844 178.132 176.300 -0.019 0.000 0.998 67 D CA 0.601 54.583 54.000 -0.031 0.000 0.873 67 D CB 0.313 41.101 40.800 -0.020 0.000 0.925 67 D HN 0.410 nan 8.370 nan 0.000 0.524 68 S N -0.822 114.870 115.700 -0.014 0.000 2.453 68 S HA 0.175 4.652 4.470 0.012 0.000 0.231 68 S C 1.820 176.416 174.600 -0.006 0.000 1.005 68 S CA 0.866 59.061 58.200 -0.007 0.000 0.949 68 S CB 0.465 63.662 63.200 -0.005 0.000 0.774 68 S HN 0.452 nan 8.310 nan 0.000 0.510 69 G N 0.520 109.306 108.800 -0.025 0.000 2.255 69 G HA2 -0.080 3.888 3.960 0.012 0.000 0.196 69 G HA3 -0.080 3.888 3.960 0.012 0.000 0.196 69 G C 0.246 175.122 174.900 -0.039 0.000 0.998 69 G CA -0.414 44.668 45.100 -0.030 0.000 0.656 69 G HN 0.782 nan 8.290 nan 0.000 0.490 70 G N 0.009 108.808 108.800 -0.002 0.000 2.444 70 G HA2 0.565 4.533 3.960 0.012 0.000 0.268 70 G HA3 0.565 4.533 3.960 0.012 0.000 0.268 70 G C -0.586 174.346 174.900 0.053 0.000 1.203 70 G CA -0.503 44.652 45.100 0.093 0.000 0.835 70 G HN 0.206 nan 8.290 nan 0.000 0.543 71 F N 0.948 121.033 119.950 0.224 0.000 2.421 71 F HA 0.617 5.151 4.527 0.010 0.000 0.337 71 F C 0.076 176.080 175.800 0.340 0.000 1.105 71 F CA -0.233 57.887 58.000 0.201 0.000 1.049 71 F CB 1.811 40.931 39.000 0.202 0.000 1.139 71 F HN 0.615 nan 8.300 nan 0.000 0.479 72 Y N 0.132 120.646 120.300 0.357 0.000 2.677 72 Y HA 0.560 5.116 4.550 0.011 0.000 0.334 72 Y C -0.624 175.423 175.900 0.246 0.000 1.196 72 Y CA -1.382 56.910 58.100 0.319 0.000 1.059 72 Y CB 0.588 39.140 38.460 0.153 0.000 1.315 72 Y HN 0.407 nan 8.280 nan 0.000 0.455 73 I N 0.347 121.166 120.570 0.415 0.000 2.628 73 I HA 0.033 4.210 4.170 0.012 0.000 0.255 73 I C 0.751 177.115 176.117 0.410 0.000 1.119 73 I CA 1.055 62.505 61.300 0.251 0.000 1.448 73 I CB 0.516 38.537 38.000 0.035 0.000 1.133 73 I HN 0.747 nan 8.210 nan 0.000 0.438 74 T N -0.437 114.366 114.554 0.414 0.000 2.829 74 T HA 0.194 4.551 4.350 0.012 0.000 0.280 74 T C 1.111 175.820 174.700 0.014 0.000 0.999 74 T CA -0.386 61.857 62.100 0.237 0.000 0.983 74 T CB 1.399 70.339 68.868 0.120 0.000 0.968 74 T HN 0.240 nan 8.240 nan 0.000 0.446 75 S N 4.759 120.225 115.700 -0.390 0.000 2.469 75 S HA -0.072 4.406 4.470 0.012 0.000 0.238 75 S C 1.875 176.194 174.600 -0.467 0.000 0.998 75 S CA 0.207 57.844 58.200 -0.939 0.000 0.957 75 S CB -0.212 62.574 63.200 -0.689 0.000 0.764 75 S HN 0.644 nan 8.310 nan 0.000 0.514 76 R N 1.466 121.818 120.500 -0.248 0.000 2.189 76 R HA 0.092 4.439 4.340 0.012 0.000 0.223 76 R C 0.105 176.285 176.300 -0.201 0.000 1.092 76 R CA 0.819 56.812 56.100 -0.179 0.000 0.989 76 R CB -0.781 29.459 30.300 -0.100 0.000 0.876 76 R HN 0.410 nan 8.270 nan 0.000 0.457 77 T N 1.850 116.287 114.554 -0.194 0.000 2.991 77 T HA 0.333 4.691 4.350 0.012 0.000 0.347 77 T C -0.312 174.154 174.700 -0.391 0.000 1.122 77 T CA -0.435 61.483 62.100 -0.304 0.000 1.062 77 T CB 1.747 70.504 68.868 -0.186 0.000 1.043 77 T HN 0.009 nan 8.240 nan 0.000 0.491 78 Q N 1.902 121.335 119.800 -0.611 0.000 2.297 78 Q HA 0.748 5.095 4.340 0.012 0.000 0.268 78 Q C -1.175 174.201 176.000 -1.041 0.000 1.045 78 Q CA -0.879 54.600 55.803 -0.539 0.000 0.861 78 Q CB 2.079 30.688 28.738 -0.214 0.000 1.344 78 Q HN 0.511 nan 8.270 nan 0.000 0.452 79 F N 0.048 120.071 119.950 0.122 0.000 2.576 79 F HA 0.334 4.866 4.527 0.009 0.000 0.313 79 F C 0.918 176.850 175.800 0.221 0.000 1.078 79 F CA -0.964 57.102 58.000 0.110 0.000 0.921 79 F CB 1.260 40.300 39.000 0.067 0.000 1.232 79 F HN 0.415 nan 8.300 nan 0.000 0.459 80 N N 0.275 119.150 118.700 0.292 0.000 2.459 80 N HA -0.043 4.704 4.740 0.012 0.000 0.181 80 N C -0.011 175.712 175.510 0.355 0.000 1.046 80 N CA 0.694 53.906 53.050 0.271 0.000 0.904 80 N CB 0.073 38.656 38.487 0.159 0.000 0.964 80 N HN 0.617 nan 8.380 nan 0.000 0.444 81 S N -1.540 114.307 115.700 0.245 0.000 2.625 81 S HA 0.328 4.805 4.470 0.012 0.000 0.271 81 S C 0.472 174.735 174.600 -0.562 0.000 1.161 81 S CA -0.774 57.338 58.200 -0.146 0.000 0.820 81 S CB 1.192 64.361 63.200 -0.052 0.000 1.137 81 S HN -0.141 nan 8.310 nan 0.000 0.470 82 L N 1.330 121.925 121.223 -1.047 0.000 2.083 82 L HA 0.026 4.373 4.340 0.012 0.000 0.209 82 L C 2.579 179.280 176.870 -0.281 0.000 1.083 82 L CA 1.999 56.410 54.840 -0.715 0.000 0.752 82 L CB -1.396 40.320 42.059 -0.572 0.000 0.899 82 L HN 0.877 nan 8.230 nan 0.000 0.433 83 Q N -1.149 118.606 119.800 -0.074 0.000 2.020 83 Q HA -0.249 4.098 4.340 0.012 0.000 0.202 83 Q C 2.258 178.208 176.000 -0.084 0.000 0.982 83 Q CA 2.004 57.858 55.803 0.086 0.000 0.838 83 Q CB -0.309 28.525 28.738 0.160 0.000 0.899 83 Q HN 0.533 nan 8.270 nan 0.000 0.423 84 Q N 0.179 119.930 119.800 -0.083 0.000 2.124 84 Q HA -0.129 4.219 4.340 0.012 0.000 0.202 84 Q C 2.107 177.853 176.000 -0.424 0.000 0.977 84 Q CA 1.082 56.829 55.803 -0.093 0.000 0.850 84 Q CB -0.174 28.625 28.738 0.103 0.000 0.901 84 Q HN 0.400 nan 8.270 nan 0.000 0.429 85 L N -0.195 120.674 121.223 -0.591 0.000 2.017 85 L HA -0.188 4.159 4.340 0.012 0.000 0.208 85 L C 2.130 178.642 176.870 -0.596 0.000 1.073 85 L CA 1.037 55.240 54.840 -1.062 0.000 0.745 85 L CB -0.217 41.582 42.059 -0.433 0.000 0.894 85 L HN 0.050 nan 8.230 nan 0.000 0.432 86 V N 0.290 119.909 119.914 -0.492 0.000 2.343 86 V HA -0.306 3.821 4.120 0.012 0.000 0.247 86 V C 2.826 178.670 176.094 -0.417 0.000 1.051 86 V CA 1.739 63.705 62.300 -0.557 0.000 1.036 86 V CB -0.843 30.431 31.823 -0.915 0.000 0.654 86 V HN 0.637 nan 8.190 nan 0.000 0.451 87 A N -1.140 121.500 122.820 -0.300 0.000 1.902 87 A HA -0.288 4.039 4.320 0.012 0.000 0.217 87 A C 2.139 179.611 177.584 -0.185 0.000 1.181 87 A CA 2.165 54.090 52.037 -0.185 0.000 0.623 87 A CB -0.793 18.154 19.000 -0.089 0.000 0.818 87 A HN 0.681 nan 8.150 nan 0.000 0.443 88 Y N -1.070 118.997 120.300 -0.389 0.000 2.145 88 Y HA -0.262 4.294 4.550 0.010 0.000 0.286 88 Y C 2.071 177.792 175.900 -0.298 0.000 1.145 88 Y CA 2.058 59.943 58.100 -0.359 0.000 1.148 88 Y CB -0.390 37.666 38.460 -0.674 0.000 0.981 88 Y HN 0.392 nan 8.280 nan 0.000 0.507 89 Y N -0.615 119.617 120.300 -0.113 0.000 2.571 89 Y HA -0.128 4.430 4.550 0.013 0.000 0.294 89 Y C 2.383 178.110 175.900 -0.288 0.000 1.141 89 Y CA 0.781 58.770 58.100 -0.183 0.000 1.308 89 Y CB -0.004 38.322 38.460 -0.222 0.000 1.002 89 Y HN 0.088 nan 8.280 nan 0.000 0.551 90 S N -0.559 115.009 115.700 -0.220 0.000 2.522 90 S HA -0.041 4.436 4.470 0.012 0.000 0.227 90 S C 1.593 176.069 174.600 -0.208 0.000 0.986 90 S CA 0.689 58.759 58.200 -0.216 0.000 0.929 90 S CB 0.042 63.123 63.200 -0.197 0.000 0.769 90 S HN 0.325 nan 8.310 nan 0.000 0.529 91 K N 0.526 120.748 120.400 -0.297 0.000 2.391 91 K HA 0.211 4.538 4.320 0.012 0.000 0.197 91 K C -0.197 176.032 176.600 -0.619 0.000 1.087 91 K CA 0.305 56.326 56.287 -0.444 0.000 1.012 91 K CB 0.411 32.538 32.500 -0.623 0.000 0.925 91 K HN 0.439 nan 8.250 nan 0.000 0.547 92 H N -0.396 118.439 119.070 -0.391 0.000 2.658 92 H HA 0.342 4.904 4.556 0.011 0.000 0.337 92 H C 0.555 175.815 175.328 -0.114 0.000 1.009 92 H CA -0.257 55.602 56.048 -0.314 0.000 1.231 92 H CB 2.190 31.636 29.762 -0.528 0.000 1.508 92 H HN -0.051 nan 8.280 nan 0.000 0.517 93 A N 3.214 126.029 122.820 -0.008 0.000 1.858 93 A HA -0.174 4.154 4.320 0.012 0.000 0.216 93 A C 0.788 178.434 177.584 0.103 0.000 1.190 93 A CA 1.670 53.703 52.037 -0.005 0.000 0.617 93 A CB -0.143 18.810 19.000 -0.078 0.000 0.827 93 A HN 0.923 nan 8.150 nan 0.000 0.443 94 D N -2.718 117.757 120.400 0.125 0.000 3.996 94 D HA -0.204 4.443 4.640 0.012 0.000 0.140 94 D C 1.163 177.515 176.300 0.086 0.000 0.829 94 D CA 2.350 56.444 54.000 0.157 0.000 1.111 94 D CB -1.540 39.449 40.800 0.315 0.000 0.516 94 D HN 0.589 nan 8.370 nan 0.000 0.517 95 G N 0.124 108.967 108.800 0.073 0.000 3.042 95 G HA2 0.374 4.341 3.960 0.012 0.000 0.212 95 G HA3 0.374 4.341 3.960 0.012 0.000 0.212 95 G C 0.646 175.525 174.900 -0.036 0.000 1.166 95 G CA -0.111 45.006 45.100 0.029 0.000 0.767 95 G HN 0.319 nan 8.290 nan 0.000 0.546 96 L N 1.013 122.142 121.223 -0.158 0.000 2.439 96 L HA 0.075 4.422 4.340 0.012 0.000 0.269 96 L C 2.319 179.185 176.870 -0.006 0.000 1.179 96 L CA -0.818 53.851 54.840 -0.285 0.000 0.828 96 L CB 1.110 42.914 42.059 -0.425 0.000 1.106 96 L HN 0.310 nan 8.230 nan 0.000 0.467 97 C N -0.096 119.299 119.300 0.159 0.000 2.409 97 C HA -0.028 4.439 4.460 0.012 0.000 0.288 97 C C 0.834 175.931 174.990 0.179 0.000 1.395 97 C CA 0.107 59.227 59.018 0.169 0.000 1.792 97 C CB -1.530 26.326 27.740 0.194 0.000 1.847 97 C HN 0.875 nan 8.230 nan 0.000 0.534 98 H N 0.081 119.159 119.070 0.014 0.000 2.984 98 H HA 0.270 4.833 4.556 0.012 0.000 0.298 98 H C -0.889 174.417 175.328 -0.037 0.000 1.378 98 H CA -0.448 55.602 56.048 0.003 0.000 1.241 98 H CB 1.058 30.835 29.762 0.025 0.000 1.894 98 H HN 0.472 nan 8.280 nan 0.000 0.511 99 R N 2.925 123.317 120.500 -0.180 0.000 2.641 99 R HA 0.314 4.661 4.340 0.012 0.000 0.269 99 R C -0.292 176.062 176.300 0.090 0.000 1.074 99 R CA -0.610 55.459 56.100 -0.052 0.000 1.133 99 R CB 0.581 30.786 30.300 -0.158 0.000 1.029 99 R HN 0.301 nan 8.270 nan 0.000 0.488 100 L N 3.514 124.668 121.223 -0.116 0.000 2.615 100 L HA -0.029 4.318 4.340 0.012 0.000 0.271 100 L C 1.405 178.241 176.870 -0.057 0.000 1.183 100 L CA 0.230 54.897 54.840 -0.288 0.000 0.933 100 L CB 0.589 42.137 42.059 -0.852 0.000 1.199 100 L HN 1.038 nan 8.230 nan 0.000 0.487 101 T N -1.527 113.115 114.554 0.146 0.000 3.156 101 T HA 0.062 4.420 4.350 0.012 0.000 0.236 101 T C 0.747 175.594 174.700 0.245 0.000 0.978 101 T CA 0.344 62.544 62.100 0.168 0.000 1.240 101 T CB 0.665 69.607 68.868 0.124 0.000 0.951 101 T HN 0.500 nan 8.240 nan 0.000 0.420 102 T N 1.458 116.180 114.554 0.279 0.000 2.906 102 T HA 0.589 4.947 4.350 0.012 0.000 0.295 102 T C -1.002 173.705 174.700 0.012 0.000 1.061 102 T CA -0.701 61.505 62.100 0.177 0.000 1.000 102 T CB 1.761 70.677 68.868 0.081 0.000 1.103 102 T HN 0.257 nan 8.240 nan 0.000 0.486 103 V N 3.296 123.128 119.914 -0.137 0.000 2.585 103 V HA 0.177 4.305 4.120 0.012 0.000 0.296 103 V C 1.390 177.396 176.094 -0.148 0.000 1.035 103 V CA -0.765 61.326 62.300 -0.348 0.000 1.084 103 V CB 0.402 32.153 31.823 -0.120 0.000 0.953 103 V HN 1.094 nan 8.190 nan 0.000 0.483 104 C N 8.118 127.300 119.300 -0.196 0.000 2.634 104 C HA 0.256 4.723 4.460 0.012 0.000 0.418 104 C C -1.533 173.541 174.990 0.141 0.000 1.373 104 C CA -0.886 58.104 59.018 -0.047 0.000 1.756 104 C CB -0.243 27.421 27.740 -0.127 0.000 2.589 104 C HN 0.786 nan 8.230 nan 0.000 0.602 105 P HA 0.265 nan 4.420 nan 0.000 0.272 105 P C -0.113 177.267 177.300 0.135 0.000 1.230 105 P CA 0.028 63.182 63.100 0.090 0.000 0.788 105 P CB 0.525 32.252 31.700 0.046 0.000 0.949 106 T N 0.000 114.595 114.554 0.068 0.000 3.816 106 T HA 0.000 4.357 4.350 0.012 0.000 0.228 106 T CA 0.000 62.115 62.100 0.025 0.000 1.349 106 T CB 0.000 68.802 68.868 -0.110 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658