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 1o48_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 0.000 174.498 174.600 -0.170 0.000 1.055 1 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 1 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 2 I N 2.038 122.460 120.570 -0.245 0.000 2.546 2 I HA 0.011 4.188 4.170 0.012 0.000 0.255 2 I C 1.918 177.770 176.117 -0.441 0.000 1.163 2 I CA 0.642 61.687 61.300 -0.426 0.000 1.457 2 I CB -0.290 37.365 38.000 -0.575 0.000 1.092 2 I HN 0.561 nan 8.210 nan 0.000 0.434 3 Q N 1.966 121.597 119.800 -0.283 0.000 2.234 3 Q HA -0.100 4.247 4.340 0.012 0.000 0.206 3 Q C 2.329 178.298 176.000 -0.050 0.000 0.980 3 Q CA 1.783 57.557 55.803 -0.048 0.000 0.869 3 Q CB -0.249 28.494 28.738 0.008 0.000 0.912 3 Q HN 0.760 nan 8.270 nan 0.000 0.436 4 A N 0.771 123.511 122.820 -0.133 0.000 2.208 4 A HA -0.021 4.306 4.320 0.012 0.000 0.209 4 A C 0.539 177.985 177.584 -0.229 0.000 1.161 4 A CA 0.100 52.054 52.037 -0.137 0.000 0.782 4 A CB 0.193 19.126 19.000 -0.112 0.000 0.816 4 A HN 0.041 nan 8.150 nan 0.000 0.477 5 E N 1.120 121.088 120.200 -0.386 0.000 2.316 5 E HA 0.045 4.402 4.350 0.012 0.000 0.275 5 E C 0.853 177.112 176.600 -0.568 0.000 1.029 5 E CA -0.135 55.833 56.400 -0.720 0.000 0.871 5 E CB 0.708 29.469 29.700 -1.565 0.000 1.022 5 E HN 0.597 nan 8.360 nan 0.000 0.418 6 E N 4.859 124.788 120.200 -0.451 0.000 2.268 6 E HA -0.174 4.183 4.350 0.012 0.000 0.195 6 E C 1.134 177.731 176.600 -0.005 0.000 0.995 6 E CA 0.957 57.242 56.400 -0.191 0.000 0.836 6 E CB -0.191 29.461 29.700 -0.080 0.000 0.763 6 E HN 0.741 nan 8.360 nan 0.000 0.491 7 W N -0.132 121.265 121.300 0.161 0.000 3.256 7 W HA 0.181 4.846 4.660 0.008 0.000 0.269 7 W C -0.094 176.615 176.519 0.317 0.000 1.310 7 W CA -0.928 56.504 57.345 0.144 0.000 1.673 7 W CB -0.835 28.593 29.460 -0.052 0.000 1.115 7 W HN -0.165 nan 8.180 nan 0.000 0.686 8 Y N 1.819 122.222 120.300 0.172 0.000 2.477 8 Y HA 0.253 4.812 4.550 0.014 0.000 0.349 8 Y C 0.127 176.239 175.900 0.353 0.000 0.977 8 Y CA -1.618 56.630 58.100 0.247 0.000 1.214 8 Y CB 0.022 38.440 38.460 -0.070 0.000 1.124 8 Y HN -0.206 nan 8.280 nan 0.000 0.521 9 F N 3.710 123.397 119.950 -0.440 0.000 2.765 9 F HA 0.251 4.784 4.527 0.010 0.000 0.302 9 F C 1.709 177.219 175.800 -0.483 0.000 1.111 9 F CA 0.074 57.870 58.000 -0.340 0.000 1.359 9 F CB -0.490 38.414 39.000 -0.159 0.000 1.097 9 F HN 0.820 nan 8.300 nan 0.000 0.577 10 G N 0.681 108.911 108.800 -0.950 0.000 2.622 10 G HA2 -0.408 3.559 3.960 0.012 0.000 0.307 10 G HA3 -0.408 3.559 3.960 0.012 0.000 0.307 10 G C 0.614 175.445 174.900 -0.115 0.000 1.226 10 G CA 0.158 44.946 45.100 -0.520 0.000 0.997 10 G HN 0.291 nan 8.290 nan 0.000 0.551 11 K N 1.673 122.069 120.400 -0.007 0.000 2.155 11 K HA 0.437 4.764 4.320 0.012 0.000 0.240 11 K C 0.461 177.074 176.600 0.020 0.000 1.193 11 K CA 0.006 56.309 56.287 0.026 0.000 1.104 11 K CB -1.004 31.519 32.500 0.039 0.000 1.558 11 K HN 0.579 nan 8.250 nan 0.000 0.313 12 I N -0.735 119.853 120.570 0.031 0.000 2.740 12 I HA 0.436 4.613 4.170 0.012 0.000 0.303 12 I C 0.182 176.318 176.117 0.031 0.000 1.044 12 I CA -0.952 60.375 61.300 0.045 0.000 1.064 12 I CB 1.919 39.977 38.000 0.096 0.000 1.249 12 I HN 0.135 nan 8.210 nan 0.000 0.433 13 T N 0.709 115.275 114.554 0.020 0.000 2.788 13 T HA 0.262 4.618 4.350 0.012 0.000 0.287 13 T C 1.062 175.752 174.700 -0.016 0.000 1.007 13 T CA -0.270 61.828 62.100 -0.003 0.000 1.005 13 T CB 1.417 70.281 68.868 -0.007 0.000 1.012 13 T HN 0.936 nan 8.240 nan 0.000 0.530 14 R N 0.443 120.902 120.500 -0.069 0.000 2.083 14 R HA -0.130 4.217 4.340 0.012 0.000 0.237 14 R C 2.571 178.845 176.300 -0.044 0.000 1.137 14 R CA 1.514 57.526 56.100 -0.147 0.000 0.951 14 R CB -0.325 29.804 30.300 -0.285 0.000 0.851 14 R HN 0.809 nan 8.270 nan 0.000 0.434 15 R N 0.224 120.709 120.500 -0.025 0.000 2.081 15 R HA -0.196 4.151 4.340 0.012 0.000 0.235 15 R C 2.132 178.450 176.300 0.031 0.000 1.131 15 R CA 2.001 58.106 56.100 0.009 0.000 0.960 15 R CB -0.195 30.107 30.300 0.003 0.000 0.856 15 R HN 0.240 nan 8.270 nan 0.000 0.436 16 E N 0.494 120.712 120.200 0.030 0.000 2.051 16 E HA -0.165 4.192 4.350 0.012 0.000 0.192 16 E C 1.834 178.471 176.600 0.062 0.000 0.991 16 E CA 2.090 58.518 56.400 0.046 0.000 0.799 16 E CB -0.196 29.534 29.700 0.050 0.000 0.748 16 E HN 0.405 nan 8.360 nan 0.000 0.449 17 S N -0.029 115.710 115.700 0.065 0.000 2.383 17 S HA -0.223 4.254 4.470 0.012 0.000 0.229 17 S C 1.886 176.532 174.600 0.077 0.000 1.030 17 S CA 1.411 59.651 58.200 0.067 0.000 1.002 17 S CB -0.471 62.785 63.200 0.094 0.000 0.829 17 S HN 0.404 nan 8.310 nan 0.000 0.467 18 E N 1.056 121.318 120.200 0.103 0.000 2.107 18 E HA -0.069 4.288 4.350 0.012 0.000 0.191 18 E C 2.367 178.997 176.600 0.050 0.000 0.982 18 E CA 0.780 57.231 56.400 0.085 0.000 0.809 18 E CB -0.200 29.563 29.700 0.106 0.000 0.756 18 E HN 0.584 nan 8.360 nan 0.000 0.459 19 R N 1.126 121.655 120.500 0.047 0.000 2.083 19 R HA -0.153 4.194 4.340 0.012 0.000 0.237 19 R C 2.283 178.606 176.300 0.039 0.000 1.137 19 R CA 1.166 57.289 56.100 0.039 0.000 0.951 19 R CB -0.205 30.118 30.300 0.037 0.000 0.851 19 R HN 0.159 nan 8.270 nan 0.000 0.434 20 L N 0.465 121.716 121.223 0.047 0.000 2.056 20 L HA -0.171 4.176 4.340 0.012 0.000 0.207 20 L C 2.408 179.293 176.870 0.026 0.000 1.078 20 L CA 1.098 55.968 54.840 0.050 0.000 0.749 20 L CB -0.304 41.803 42.059 0.079 0.000 0.901 20 L HN 0.282 nan 8.230 nan 0.000 0.433 21 L N -0.601 120.630 121.223 0.012 0.000 2.240 21 L HA -0.098 4.249 4.340 0.012 0.000 0.211 21 L C 1.586 178.463 176.870 0.012 0.000 1.106 21 L CA 0.442 55.282 54.840 -0.000 0.000 0.793 21 L CB -0.071 41.978 42.059 -0.017 0.000 0.927 21 L HN 0.237 nan 8.230 nan 0.000 0.446 22 L N 0.803 122.039 121.223 0.021 0.000 2.855 22 L HA 0.050 4.397 4.340 0.012 0.000 0.245 22 L C 0.430 177.317 176.870 0.029 0.000 1.276 22 L CA -0.186 54.670 54.840 0.028 0.000 1.118 22 L CB -0.850 41.226 42.059 0.028 0.000 1.444 22 L HN 0.219 nan 8.230 nan 0.000 0.440 23 N N 0.712 119.427 118.700 0.024 0.000 2.426 23 N HA 0.189 4.936 4.740 0.012 0.000 0.275 23 N C 0.920 176.439 175.510 0.015 0.000 1.019 23 N CA 0.196 53.257 53.050 0.019 0.000 0.941 23 N CB 2.016 40.512 38.487 0.015 0.000 1.123 23 N HN 0.175 nan 8.380 nan 0.000 0.486 24 A N 3.894 126.722 122.820 0.014 0.000 2.084 24 A HA -0.151 4.176 4.320 0.012 0.000 0.221 24 A C 1.569 179.136 177.584 -0.029 0.000 1.161 24 A CA 1.403 53.441 52.037 0.002 0.000 0.653 24 A CB -0.271 18.731 19.000 0.004 0.000 0.802 24 A HN 0.867 nan 8.150 nan 0.000 0.457 25 E N 0.129 120.316 120.200 -0.022 0.000 2.435 25 E HA -0.028 4.329 4.350 0.012 0.000 0.195 25 E C -0.367 176.212 176.600 -0.036 0.000 1.029 25 E CA -0.276 56.105 56.400 -0.032 0.000 0.865 25 E CB -0.037 29.651 29.700 -0.019 0.000 0.833 25 E HN 0.480 nan 8.360 nan 0.000 0.510 26 N N 2.862 121.546 118.700 -0.027 0.000 2.442 26 N HA 0.101 4.848 4.740 0.012 0.000 0.265 26 N C -2.230 173.250 175.510 -0.049 0.000 1.138 26 N CA -0.995 52.041 53.050 -0.025 0.000 0.956 26 N CB 0.688 39.171 38.487 -0.007 0.000 1.067 26 N HN 0.043 nan 8.380 nan 0.000 0.474 27 P HA 0.211 nan 4.420 nan 0.000 0.276 27 P C -0.143 177.084 177.300 -0.120 0.000 1.261 27 P CA -0.463 62.577 63.100 -0.100 0.000 0.800 27 P CB 1.165 32.814 31.700 -0.084 0.000 1.066 28 R N -0.220 120.150 120.500 -0.217 0.000 2.638 28 R HA 0.285 4.632 4.340 0.012 0.000 0.268 28 R C 1.317 177.364 176.300 -0.423 0.000 1.006 28 R CA 1.197 57.077 56.100 -0.368 0.000 1.088 28 R CB -0.777 29.113 30.300 -0.685 0.000 0.950 28 R HN 0.909 nan 8.270 nan 0.000 0.419 29 G N 1.669 110.373 108.800 -0.159 0.000 2.175 29 G HA2 -0.282 3.685 3.960 0.012 0.000 0.244 29 G HA3 -0.282 3.685 3.960 0.012 0.000 0.244 29 G C 0.264 175.267 174.900 0.172 0.000 0.982 29 G CA 0.186 45.331 45.100 0.075 0.000 0.641 29 G HN 0.606 nan 8.290 nan 0.000 0.527 30 T N 1.315 115.932 114.554 0.105 0.000 2.940 30 T HA 0.492 4.849 4.350 0.012 0.000 0.309 30 T C 0.020 174.838 174.700 0.196 0.000 1.056 30 T CA 1.163 63.340 62.100 0.127 0.000 1.137 30 T CB 0.427 69.312 68.868 0.028 0.000 0.976 30 T HN 1.210 nan 8.240 nan 0.000 0.547 31 F N 1.719 121.640 119.950 -0.047 0.000 2.745 31 F HA 0.803 5.336 4.527 0.010 0.000 0.316 31 F C -2.029 173.689 175.800 -0.138 0.000 1.155 31 F CA -1.755 56.197 58.000 -0.080 0.000 0.937 31 F CB 1.159 40.118 39.000 -0.068 0.000 1.361 31 F HN 0.518 nan 8.300 nan 0.000 0.472 32 L N -0.262 120.895 121.223 -0.110 0.000 2.710 32 L HA 0.871 5.218 4.340 0.012 0.000 0.260 32 L C -2.050 174.862 176.870 0.071 0.000 0.993 32 L CA -1.034 53.610 54.840 -0.326 0.000 0.877 32 L CB 1.543 42.991 42.059 -1.019 0.000 1.461 32 L HN 0.635 nan 8.230 nan 0.000 0.413 33 V N 1.360 121.405 119.914 0.219 0.000 2.555 33 V HA 0.890 5.017 4.120 0.012 0.000 0.302 33 V C -0.183 176.048 176.094 0.228 0.000 1.038 33 V CA -0.357 62.151 62.300 0.346 0.000 0.887 33 V CB 1.723 33.894 31.823 0.581 0.000 0.991 33 V HN 1.039 nan 8.190 nan 0.000 0.434 34 R N 2.255 122.902 120.500 0.245 0.000 2.817 34 R HA 0.667 5.014 4.340 0.012 0.000 0.268 34 R C -0.939 175.562 176.300 0.336 0.000 1.027 34 R CA -1.012 55.170 56.100 0.136 0.000 0.928 34 R CB 1.897 32.242 30.300 0.075 0.000 1.228 34 R HN 0.540 nan 8.270 nan 0.000 0.469 35 E N 0.971 121.319 120.200 0.246 0.000 2.390 35 E HA 0.052 4.409 4.350 0.012 0.000 0.261 35 E C -0.386 176.269 176.600 0.092 0.000 1.076 35 E CA -0.165 56.353 56.400 0.197 0.000 0.905 35 E CB 1.129 30.900 29.700 0.119 0.000 0.984 35 E HN 0.487 nan 8.360 nan 0.000 0.427 36 S N 1.281 116.996 115.700 0.024 0.000 2.576 36 S HA -0.009 4.468 4.470 0.012 0.000 0.276 36 S C 0.777 175.369 174.600 -0.012 0.000 1.339 36 S CA -0.226 57.977 58.200 0.005 0.000 1.039 36 S CB 0.793 63.978 63.200 -0.024 0.000 0.902 36 S HN 0.497 nan 8.310 nan 0.000 0.516 37 E N 1.453 121.640 120.200 -0.022 0.000 2.216 37 E HA -0.051 4.306 4.350 0.012 0.000 0.192 37 E C 1.708 178.293 176.600 -0.025 0.000 0.988 37 E CA 1.339 57.725 56.400 -0.024 0.000 0.834 37 E CB 0.049 29.727 29.700 -0.036 0.000 0.772 37 E HN 0.935 nan 8.360 nan 0.000 0.479 38 T N -2.476 112.061 114.554 -0.028 0.000 3.023 38 T HA 0.056 4.412 4.350 0.012 0.000 0.249 38 T C 0.953 175.637 174.700 -0.027 0.000 1.050 38 T CA -0.021 62.064 62.100 -0.025 0.000 1.088 38 T CB 0.404 69.258 68.868 -0.023 0.000 0.946 38 T HN -0.195 nan 8.240 nan 0.000 0.480 39 T N 4.453 118.986 114.554 -0.035 0.000 2.809 39 T HA 0.456 4.813 4.350 0.012 0.000 0.296 39 T C -0.415 174.243 174.700 -0.070 0.000 1.015 39 T CA -1.045 61.028 62.100 -0.045 0.000 0.954 39 T CB 1.493 70.336 68.868 -0.042 0.000 0.950 39 T HN 0.373 nan 8.240 nan 0.000 0.450 40 K N 2.034 122.398 120.400 -0.059 0.000 2.484 40 K HA 0.206 4.533 4.320 0.012 0.000 0.280 40 K C 1.143 177.680 176.600 -0.104 0.000 1.013 40 K CA 0.591 56.837 56.287 -0.069 0.000 1.029 40 K CB -0.375 32.099 32.500 -0.044 0.000 0.902 40 K HN 0.894 nan 8.250 nan 0.000 0.481 41 G N 0.986 109.696 108.800 -0.150 0.000 2.189 41 G HA2 -0.291 3.676 3.960 0.012 0.000 0.267 41 G HA3 -0.291 3.676 3.960 0.012 0.000 0.267 41 G C 0.262 174.963 174.900 -0.332 0.000 0.975 41 G CA 0.519 45.497 45.100 -0.202 0.000 0.644 41 G HN 1.135 nan 8.290 nan 0.000 0.537 42 A N -0.927 121.700 122.820 -0.322 0.000 2.294 42 A HA 0.920 5.247 4.320 0.012 0.000 0.330 42 A C -0.508 176.829 177.584 -0.413 0.000 1.133 42 A CA -0.630 51.244 52.037 -0.271 0.000 0.836 42 A CB 1.077 20.017 19.000 -0.101 0.000 1.190 42 A HN 0.670 nan 8.150 nan 0.000 0.492 43 Y N -1.489 118.888 120.300 0.129 0.000 2.633 43 Y HA 0.572 5.130 4.550 0.013 0.000 0.339 43 Y C -0.036 175.955 175.900 0.152 0.000 1.045 43 Y CA -0.708 57.504 58.100 0.185 0.000 1.098 43 Y CB 2.180 40.801 38.460 0.269 0.000 1.296 43 Y HN 0.677 nan 8.280 nan 0.000 0.494 44 C N 2.135 121.646 119.300 0.351 0.000 2.441 44 C HA 0.545 5.012 4.460 0.012 0.000 0.318 44 C C -0.894 174.256 174.990 0.265 0.000 1.222 44 C CA -0.858 58.309 59.018 0.249 0.000 1.474 44 C CB 0.896 28.736 27.740 0.167 0.000 2.125 44 C HN 0.619 nan 8.230 nan 0.000 0.479 45 L N 3.516 124.889 121.223 0.251 0.000 2.262 45 L HA 0.541 4.888 4.340 0.012 0.000 0.288 45 L C -0.062 176.955 176.870 0.244 0.000 1.035 45 L CA 0.714 55.692 54.840 0.229 0.000 0.820 45 L CB 0.798 42.952 42.059 0.159 0.000 1.204 45 L HN 0.718 nan 8.230 nan 0.000 0.424 46 S N 4.212 120.027 115.700 0.192 0.000 2.442 46 S HA 0.773 5.249 4.470 0.012 0.000 0.297 46 S C -0.613 174.030 174.600 0.072 0.000 1.131 46 S CA -0.579 57.681 58.200 0.100 0.000 1.092 46 S CB 1.434 64.727 63.200 0.155 0.000 0.998 46 S HN 0.440 nan 8.310 nan 0.000 0.478 47 V N 2.776 122.700 119.914 0.016 0.000 2.709 47 V HA 0.569 4.696 4.120 0.012 0.000 0.308 47 V C 0.139 176.243 176.094 0.016 0.000 1.062 47 V CA -1.012 61.341 62.300 0.088 0.000 0.901 47 V CB 2.109 34.044 31.823 0.187 0.000 1.003 47 V HN 0.927 nan 8.190 nan 0.000 0.425 48 S N 2.088 117.808 115.700 0.034 0.000 2.586 48 S HA 0.713 5.190 4.470 0.012 0.000 0.274 48 S C -0.763 173.854 174.600 0.028 0.000 1.281 48 S CA -0.359 57.849 58.200 0.014 0.000 1.035 48 S CB 1.815 65.024 63.200 0.015 0.000 0.962 48 S HN 0.829 nan 8.310 nan 0.000 0.512 49 D N -0.328 120.095 120.400 0.037 0.000 2.579 49 D HA 0.685 5.332 4.640 0.012 0.000 0.257 49 D C -1.877 174.497 176.300 0.123 0.000 1.176 49 D CA -0.618 53.417 54.000 0.060 0.000 0.914 49 D CB 1.768 42.601 40.800 0.055 0.000 1.431 49 D HN 0.508 nan 8.370 nan 0.000 0.454 50 F N 1.537 121.470 119.950 -0.029 0.000 2.622 50 F HA 0.450 4.984 4.527 0.011 0.000 0.318 50 F C -1.888 173.909 175.800 -0.004 0.000 1.135 50 F CA -0.500 57.487 58.000 -0.022 0.000 1.015 50 F CB 1.365 40.344 39.000 -0.036 0.000 1.275 50 F HN 0.370 nan 8.300 nan 0.000 0.457 51 D N 2.637 122.642 120.400 -0.658 0.000 2.643 51 D HA 0.288 4.934 4.640 0.012 0.000 0.283 51 D C -0.591 175.381 176.300 -0.547 0.000 1.242 51 D CA -0.665 53.115 54.000 -0.367 0.000 0.863 51 D CB 0.691 41.417 40.800 -0.123 0.000 1.382 51 D HN 0.248 nan 8.370 nan 0.000 0.444 52 N N -0.485 118.077 118.700 -0.229 0.000 2.459 52 N HA 0.040 4.787 4.740 0.012 0.000 0.181 52 N C 1.408 176.822 175.510 -0.159 0.000 1.046 52 N CA 1.168 54.116 53.050 -0.169 0.000 0.904 52 N CB -0.221 38.246 38.487 -0.034 0.000 0.964 52 N HN 0.563 nan 8.380 nan 0.000 0.444 53 A N 1.102 123.833 122.820 -0.149 0.000 1.855 53 A HA 0.001 4.328 4.320 0.012 0.000 0.213 53 A C 1.915 179.419 177.584 -0.134 0.000 1.195 53 A CA 1.077 53.049 52.037 -0.109 0.000 0.610 53 A CB 0.000 18.956 19.000 -0.075 0.000 0.837 53 A HN 0.166 nan 8.150 nan 0.000 0.444 54 K N -1.151 119.140 120.400 -0.181 0.000 2.354 54 K HA 0.340 4.667 4.320 0.012 0.000 0.194 54 K C 1.104 177.563 176.600 -0.235 0.000 1.038 54 K CA 0.381 56.568 56.287 -0.167 0.000 1.052 54 K CB 0.314 32.736 32.500 -0.129 0.000 0.861 54 K HN 0.599 nan 8.250 nan 0.000 0.535 55 G N 2.252 110.784 108.800 -0.447 0.000 2.552 55 G HA2 -0.311 3.656 3.960 0.012 0.000 0.265 55 G HA3 -0.311 3.656 3.960 0.012 0.000 0.265 55 G C -0.633 173.989 174.900 -0.463 0.000 1.234 55 G CA -0.281 44.443 45.100 -0.626 0.000 0.944 55 G HN 0.186 nan 8.290 nan 0.000 0.568 56 L N 2.348 123.550 121.223 -0.035 0.000 2.418 56 L HA 0.592 4.939 4.340 0.012 0.000 0.274 56 L C 0.528 177.413 176.870 0.025 0.000 1.135 56 L CA 0.606 55.535 54.840 0.147 0.000 0.870 56 L CB -0.182 42.004 42.059 0.211 0.000 1.154 56 L HN 1.182 nan 8.230 nan 0.000 0.462 57 N N 2.791 121.497 118.700 0.010 0.000 2.825 57 N HA 0.740 5.487 4.740 0.012 0.000 0.253 57 N C -1.924 173.564 175.510 -0.037 0.000 1.426 57 N CA -1.034 52.002 53.050 -0.023 0.000 0.851 57 N CB 1.677 40.134 38.487 -0.050 0.000 1.470 57 N HN 0.183 nan 8.380 nan 0.000 0.517 58 V N -0.040 119.825 119.914 -0.081 0.000 2.735 58 V HA 0.585 4.712 4.120 0.012 0.000 0.310 58 V C -0.671 175.243 176.094 -0.301 0.000 1.061 58 V CA -0.724 61.471 62.300 -0.176 0.000 0.913 58 V CB 1.713 33.417 31.823 -0.198 0.000 1.005 58 V HN 0.622 nan 8.190 nan 0.000 0.428 59 K N 2.447 122.621 120.400 -0.375 0.000 2.259 59 K HA 0.614 4.941 4.320 0.012 0.000 0.249 59 K C -1.104 175.050 176.600 -0.743 0.000 0.942 59 K CA -0.693 55.299 56.287 -0.492 0.000 0.816 59 K CB 1.836 34.114 32.500 -0.370 0.000 1.155 59 K HN 0.722 nan 8.250 nan 0.000 0.428 60 H N 1.884 120.682 119.070 -0.454 0.000 2.547 60 H HA 0.324 4.887 4.556 0.011 0.000 0.342 60 H C -0.868 174.156 175.328 -0.507 0.000 1.048 60 H CA -0.425 55.430 56.048 -0.321 0.000 1.204 60 H CB 1.107 30.779 29.762 -0.149 0.000 1.493 60 H HN 0.432 nan 8.280 nan 0.000 0.511 61 Y N 1.255 121.615 120.300 0.099 0.000 2.364 61 Y HA 0.259 4.817 4.550 0.012 0.000 0.340 61 Y C 0.498 176.443 175.900 0.074 0.000 0.975 61 Y CA -0.887 57.243 58.100 0.049 0.000 1.089 61 Y CB 1.747 40.188 38.460 -0.030 0.000 1.192 61 Y HN 0.302 nan 8.280 nan 0.000 0.454 62 K N 3.987 124.504 120.400 0.194 0.000 2.249 62 K HA 0.474 4.801 4.320 0.012 0.000 0.280 62 K C -0.888 175.807 176.600 0.158 0.000 1.033 62 K CA -0.088 56.289 56.287 0.150 0.000 0.946 62 K CB 0.865 33.425 32.500 0.100 0.000 1.005 62 K HN 0.565 nan 8.250 nan 0.000 0.469 63 I N 3.625 124.299 120.570 0.173 0.000 2.406 63 I HA 0.289 4.466 4.170 0.012 0.000 0.290 63 I C 0.165 176.335 176.117 0.089 0.000 0.999 63 I CA -0.801 60.600 61.300 0.169 0.000 1.124 63 I CB 1.336 39.508 38.000 0.286 0.000 1.289 63 I HN 0.370 nan 8.210 nan 0.000 0.441 64 R N 4.115 124.509 120.500 -0.176 0.000 2.540 64 R HA 0.543 4.890 4.340 0.012 0.000 0.287 64 R C -0.658 175.405 176.300 -0.395 0.000 0.980 64 R CA -1.079 54.811 56.100 -0.349 0.000 0.966 64 R CB 1.998 31.892 30.300 -0.677 0.000 1.106 64 R HN 0.322 nan 8.270 nan 0.000 0.480 65 K N 2.824 123.032 120.400 -0.319 0.000 2.463 65 K HA 0.345 4.672 4.320 0.012 0.000 0.255 65 K C -1.111 175.295 176.600 -0.324 0.000 0.942 65 K CA -0.362 55.623 56.287 -0.503 0.000 0.814 65 K CB 0.851 33.049 32.500 -0.504 0.000 1.122 65 K HN 0.455 nan 8.250 nan 0.000 0.425 66 L N 3.710 124.772 121.223 -0.268 0.000 2.379 66 L HA 0.339 4.686 4.340 0.012 0.000 0.269 66 L C 0.493 177.296 176.870 -0.113 0.000 1.084 66 L CA -0.568 54.204 54.840 -0.113 0.000 0.802 66 L CB 1.126 43.184 42.059 -0.002 0.000 1.175 66 L HN 0.759 nan 8.230 nan 0.000 0.448 67 D N -0.477 119.886 120.400 -0.062 0.000 2.218 67 D HA -0.139 4.508 4.640 0.012 0.000 0.204 67 D C 1.665 177.946 176.300 -0.031 0.000 0.976 67 D CA 1.108 55.082 54.000 -0.044 0.000 0.853 67 D CB 0.131 40.916 40.800 -0.024 0.000 0.939 67 D HN 0.506 nan 8.370 nan 0.000 0.481 68 S N -0.754 114.932 115.700 -0.023 0.000 2.595 68 S HA 0.152 4.629 4.470 0.012 0.000 0.235 68 S C 1.856 176.452 174.600 -0.005 0.000 0.974 68 S CA 0.552 58.748 58.200 -0.007 0.000 0.942 68 S CB 0.142 63.344 63.200 0.003 0.000 0.766 68 S HN 0.522 nan 8.310 nan 0.000 0.536 69 G N 0.873 109.652 108.800 -0.034 0.000 2.313 69 G HA2 -0.149 3.818 3.960 0.012 0.000 0.215 69 G HA3 -0.149 3.818 3.960 0.012 0.000 0.215 69 G C 0.345 175.232 174.900 -0.022 0.000 1.023 69 G CA -0.385 44.706 45.100 -0.016 0.000 0.626 69 G HN 0.874 nan 8.290 nan 0.000 0.503 70 G N 0.069 108.872 108.800 0.005 0.000 2.527 70 G HA2 0.538 4.505 3.960 0.012 0.000 0.248 70 G HA3 0.538 4.505 3.960 0.012 0.000 0.248 70 G C -0.645 174.246 174.900 -0.015 0.000 1.231 70 G CA -0.248 44.913 45.100 0.103 0.000 0.838 70 G HN 0.342 nan 8.290 nan 0.000 0.570 71 F N 0.648 120.714 119.950 0.195 0.000 2.508 71 F HA 0.641 5.174 4.527 0.010 0.000 0.325 71 F C -0.148 175.837 175.800 0.308 0.000 1.090 71 F CA -0.379 57.715 58.000 0.156 0.000 0.945 71 F CB 2.230 41.337 39.000 0.177 0.000 1.156 71 F HN 0.646 nan 8.300 nan 0.000 0.463 72 Y N 0.242 120.752 120.300 0.350 0.000 2.662 72 Y HA 0.565 5.121 4.550 0.010 0.000 0.334 72 Y C -0.889 175.148 175.900 0.228 0.000 1.185 72 Y CA -1.459 56.819 58.100 0.296 0.000 1.074 72 Y CB 0.469 39.015 38.460 0.144 0.000 1.330 72 Y HN 0.420 nan 8.280 nan 0.000 0.458 73 I N 0.366 121.207 120.570 0.451 0.000 2.729 73 I HA 0.065 4.242 4.170 0.012 0.000 0.256 73 I C 0.702 177.054 176.117 0.391 0.000 1.115 73 I CA 0.898 62.367 61.300 0.281 0.000 1.446 73 I CB 0.602 38.642 38.000 0.066 0.000 1.176 73 I HN 0.747 nan 8.210 nan 0.000 0.446 74 T N -0.349 114.412 114.554 0.345 0.000 2.797 74 T HA 0.172 4.529 4.350 0.012 0.000 0.279 74 T C 1.147 175.783 174.700 -0.106 0.000 0.991 74 T CA -0.249 61.952 62.100 0.168 0.000 0.979 74 T CB 1.340 70.263 68.868 0.091 0.000 0.943 74 T HN 0.266 nan 8.240 nan 0.000 0.444 75 S N 4.968 120.407 115.700 -0.435 0.000 2.440 75 S HA -0.092 4.385 4.470 0.012 0.000 0.238 75 S C 1.794 176.087 174.600 -0.513 0.000 1.010 75 S CA 0.370 57.994 58.200 -0.959 0.000 0.972 75 S CB -0.232 62.587 63.200 -0.636 0.000 0.774 75 S HN 0.685 nan 8.310 nan 0.000 0.501 76 R N 1.236 121.570 120.500 -0.278 0.000 2.235 76 R HA 0.120 4.467 4.340 0.012 0.000 0.213 76 R C 0.107 176.269 176.300 -0.231 0.000 1.059 76 R CA 0.718 56.696 56.100 -0.203 0.000 0.997 76 R CB -0.781 29.449 30.300 -0.117 0.000 0.884 76 R HN 0.430 nan 8.270 nan 0.000 0.462 77 T N 1.964 116.371 114.554 -0.246 0.000 3.068 77 T HA 0.322 4.679 4.350 0.012 0.000 0.364 77 T C -0.289 174.138 174.700 -0.454 0.000 1.161 77 T CA -0.469 61.417 62.100 -0.358 0.000 1.155 77 T CB 1.649 70.388 68.868 -0.215 0.000 1.060 77 T HN 0.014 nan 8.240 nan 0.000 0.513 78 Q N 1.797 121.217 119.800 -0.634 0.000 2.297 78 Q HA 0.782 5.129 4.340 0.012 0.000 0.269 78 Q C -1.123 174.254 176.000 -1.037 0.000 1.051 78 Q CA -0.936 54.566 55.803 -0.501 0.000 0.869 78 Q CB 2.027 30.665 28.738 -0.168 0.000 1.346 78 Q HN 0.489 nan 8.270 nan 0.000 0.457 79 F N -0.188 119.824 119.950 0.103 0.000 2.603 79 F HA 0.336 4.868 4.527 0.008 0.000 0.317 79 F C 0.865 176.774 175.800 0.182 0.000 1.066 79 F CA -0.964 57.084 58.000 0.081 0.000 0.941 79 F CB 1.253 40.276 39.000 0.038 0.000 1.291 79 F HN 0.395 nan 8.300 nan 0.000 0.472 80 N N 0.099 118.977 118.700 0.297 0.000 2.494 80 N HA 0.002 4.748 4.740 0.012 0.000 0.182 80 N C -0.247 175.448 175.510 0.309 0.000 1.076 80 N CA 0.528 53.730 53.050 0.253 0.000 0.908 80 N CB 0.153 38.732 38.487 0.153 0.000 0.967 80 N HN 0.601 nan 8.380 nan 0.000 0.449 81 S N -1.593 114.240 115.700 0.222 0.000 2.588 81 S HA 0.298 4.775 4.470 0.012 0.000 0.269 81 S C 0.379 174.665 174.600 -0.524 0.000 1.157 81 S CA -0.796 57.326 58.200 -0.130 0.000 0.824 81 S CB 1.075 64.240 63.200 -0.057 0.000 1.126 81 S HN -0.109 nan 8.310 nan 0.000 0.464 82 L N 1.221 121.809 121.223 -1.058 0.000 2.093 82 L HA 0.101 4.448 4.340 0.012 0.000 0.208 82 L C 2.464 179.176 176.870 -0.263 0.000 1.085 82 L CA 2.012 56.404 54.840 -0.747 0.000 0.755 82 L CB -1.250 40.395 42.059 -0.689 0.000 0.904 82 L HN 0.869 nan 8.230 nan 0.000 0.435 83 Q N -0.663 119.096 119.800 -0.068 0.000 2.096 83 Q HA -0.240 4.107 4.340 0.012 0.000 0.204 83 Q C 2.270 178.225 176.000 -0.075 0.000 0.982 83 Q CA 2.106 57.970 55.803 0.101 0.000 0.850 83 Q CB -0.294 28.531 28.738 0.144 0.000 0.901 83 Q HN 0.592 nan 8.270 nan 0.000 0.422 84 Q N -0.205 119.535 119.800 -0.100 0.000 2.167 84 Q HA -0.069 4.278 4.340 0.012 0.000 0.202 84 Q C 2.056 177.771 176.000 -0.475 0.000 0.970 84 Q CA 0.846 56.574 55.803 -0.125 0.000 0.855 84 Q CB -0.112 28.665 28.738 0.064 0.000 0.911 84 Q HN 0.395 nan 8.270 nan 0.000 0.438 85 L N -0.036 120.834 121.223 -0.589 0.000 2.027 85 L HA -0.174 4.173 4.340 0.012 0.000 0.206 85 L C 2.096 178.640 176.870 -0.545 0.000 1.074 85 L CA 0.961 55.224 54.840 -0.962 0.000 0.745 85 L CB -0.153 41.713 42.059 -0.321 0.000 0.898 85 L HN 0.035 nan 8.230 nan 0.000 0.433 86 V N 0.385 120.026 119.914 -0.455 0.000 2.343 86 V HA -0.303 3.823 4.120 0.012 0.000 0.247 86 V C 2.842 178.703 176.094 -0.388 0.000 1.051 86 V CA 1.729 63.714 62.300 -0.526 0.000 1.036 86 V CB -1.081 30.206 31.823 -0.893 0.000 0.654 86 V HN 0.622 nan 8.190 nan 0.000 0.451 87 A N -0.964 121.685 122.820 -0.285 0.000 1.902 87 A HA -0.283 4.043 4.320 0.012 0.000 0.217 87 A C 2.161 179.638 177.584 -0.178 0.000 1.181 87 A CA 2.176 54.108 52.037 -0.175 0.000 0.623 87 A CB -0.803 18.145 19.000 -0.088 0.000 0.818 87 A HN 0.660 nan 8.150 nan 0.000 0.443 88 Y N -0.925 119.122 120.300 -0.421 0.000 2.114 88 Y HA -0.269 4.287 4.550 0.010 0.000 0.284 88 Y C 2.048 177.737 175.900 -0.351 0.000 1.143 88 Y CA 2.088 59.929 58.100 -0.431 0.000 1.135 88 Y CB -0.445 37.506 38.460 -0.848 0.000 0.980 88 Y HN 0.384 nan 8.280 nan 0.000 0.499 89 Y N -0.581 119.632 120.300 -0.144 0.000 2.616 89 Y HA -0.104 4.453 4.550 0.012 0.000 0.296 89 Y C 2.315 178.045 175.900 -0.283 0.000 1.154 89 Y CA 0.830 58.812 58.100 -0.197 0.000 1.325 89 Y CB -0.065 38.264 38.460 -0.219 0.000 1.007 89 Y HN 0.082 nan 8.280 nan 0.000 0.542 90 S N -0.687 114.898 115.700 -0.192 0.000 2.528 90 S HA -0.004 4.473 4.470 0.012 0.000 0.219 90 S C 1.631 176.125 174.600 -0.178 0.000 0.985 90 S CA 0.537 58.621 58.200 -0.194 0.000 0.914 90 S CB 0.081 63.170 63.200 -0.184 0.000 0.776 90 S HN 0.394 nan 8.310 nan 0.000 0.526 91 K N 0.260 120.522 120.400 -0.230 0.000 2.435 91 K HA 0.193 4.519 4.320 0.012 0.000 0.199 91 K C -0.194 176.073 176.600 -0.555 0.000 1.153 91 K CA 0.314 56.391 56.287 -0.351 0.000 0.974 91 K CB 0.486 32.757 32.500 -0.383 0.000 0.997 91 K HN 0.425 nan 8.250 nan 0.000 0.547 92 H N -0.652 118.154 119.070 -0.439 0.000 2.529 92 H HA 0.335 4.897 4.556 0.011 0.000 0.348 92 H C 0.347 175.574 175.328 -0.168 0.000 1.079 92 H CA -0.295 55.536 56.048 -0.363 0.000 1.198 92 H CB 2.335 31.731 29.762 -0.610 0.000 1.521 92 H HN -0.015 nan 8.280 nan 0.000 0.514 93 A N 2.884 125.690 122.820 -0.024 0.000 1.898 93 A HA -0.099 4.228 4.320 0.012 0.000 0.214 93 A C 0.762 178.405 177.584 0.099 0.000 1.183 93 A CA 1.218 53.247 52.037 -0.014 0.000 0.622 93 A CB -0.056 18.887 19.000 -0.094 0.000 0.824 93 A HN 0.910 nan 8.150 nan 0.000 0.444 94 D N -2.054 118.420 120.400 0.123 0.000 3.927 94 D HA -0.222 4.424 4.640 0.012 0.000 0.142 94 D C 1.233 177.588 176.300 0.093 0.000 0.830 94 D CA 2.285 56.383 54.000 0.162 0.000 1.091 94 D CB -1.509 39.486 40.800 0.327 0.000 0.495 94 D HN 0.534 nan 8.370 nan 0.000 0.489 95 G N 0.144 108.994 108.800 0.082 0.000 3.042 95 G HA2 0.381 4.348 3.960 0.012 0.000 0.212 95 G HA3 0.381 4.348 3.960 0.012 0.000 0.212 95 G C 0.750 175.625 174.900 -0.043 0.000 1.166 95 G CA -0.033 45.084 45.100 0.028 0.000 0.767 95 G HN 0.294 nan 8.290 nan 0.000 0.546 96 L N 0.320 121.448 121.223 -0.159 0.000 2.466 96 L HA 0.119 4.466 4.340 0.012 0.000 0.257 96 L C 2.306 179.168 176.870 -0.013 0.000 1.189 96 L CA -0.912 53.752 54.840 -0.292 0.000 0.813 96 L CB 0.949 42.734 42.059 -0.456 0.000 1.118 96 L HN 0.255 nan 8.230 nan 0.000 0.471 97 C N -1.688 117.690 119.300 0.130 0.000 2.432 97 C HA 0.035 4.502 4.460 0.012 0.000 0.282 97 C C 0.830 175.923 174.990 0.172 0.000 1.388 97 C CA 0.094 59.207 59.018 0.159 0.000 1.777 97 C CB -1.278 26.575 27.740 0.189 0.000 1.882 97 C HN 0.825 nan 8.230 nan 0.000 0.520 98 H N 0.485 119.561 119.070 0.010 0.000 3.043 98 H HA 0.297 4.860 4.556 0.011 0.000 0.317 98 H C -0.800 174.505 175.328 -0.039 0.000 1.321 98 H CA -0.454 55.594 56.048 -0.000 0.000 1.243 98 H CB 1.296 31.072 29.762 0.024 0.000 1.924 98 H HN 0.470 nan 8.280 nan 0.000 0.527 99 R N 3.274 123.596 120.500 -0.296 0.000 2.734 99 R HA 0.259 4.606 4.340 0.012 0.000 0.266 99 R C -0.400 175.922 176.300 0.037 0.000 1.044 99 R CA -0.448 55.572 56.100 -0.132 0.000 1.128 99 R CB 0.511 30.686 30.300 -0.209 0.000 1.010 99 R HN 0.273 nan 8.270 nan 0.000 0.461 100 L N 2.908 124.055 121.223 -0.126 0.000 2.410 100 L HA 0.077 4.424 4.340 0.012 0.000 0.273 100 L C 1.374 178.213 176.870 -0.051 0.000 1.152 100 L CA -0.059 54.629 54.840 -0.253 0.000 0.855 100 L CB 1.092 42.613 42.059 -0.897 0.000 1.129 100 L HN 1.039 nan 8.230 nan 0.000 0.463 101 T N -1.735 112.913 114.554 0.156 0.000 3.480 101 T HA 0.164 4.521 4.350 0.012 0.000 0.229 101 T C 0.638 175.507 174.700 0.282 0.000 0.944 101 T CA 0.479 62.689 62.100 0.182 0.000 1.388 101 T CB 0.432 69.388 68.868 0.146 0.000 1.180 101 T HN 0.608 nan 8.240 nan 0.000 0.414 102 T N 0.326 115.050 114.554 0.283 0.000 2.907 102 T HA 0.695 5.051 4.350 0.012 0.000 0.292 102 T C -0.392 174.303 174.700 -0.009 0.000 1.043 102 T CA -0.827 61.387 62.100 0.190 0.000 1.003 102 T CB 1.650 70.573 68.868 0.093 0.000 1.084 102 T HN 0.282 nan 8.240 nan 0.000 0.483 103 V N 1.539 121.350 119.914 -0.172 0.000 2.673 103 V HA 0.108 4.235 4.120 0.012 0.000 0.303 103 V C 1.474 177.470 176.094 -0.163 0.000 1.046 103 V CA -0.800 61.264 62.300 -0.394 0.000 1.126 103 V CB 0.296 32.037 31.823 -0.136 0.000 0.934 103 V HN 1.223 nan 8.190 nan 0.000 0.487 104 C N 8.033 127.204 119.300 -0.216 0.000 2.642 104 C HA 0.266 4.733 4.460 0.012 0.000 0.420 104 C C -1.595 173.464 174.990 0.115 0.000 1.349 104 C CA -0.844 58.131 59.018 -0.071 0.000 1.821 104 C CB -0.185 27.445 27.740 -0.184 0.000 2.637 104 C HN 0.793 nan 8.230 nan 0.000 0.605 105 P HA 0.333 nan 4.420 nan 0.000 0.276 105 P C -0.263 177.116 177.300 0.132 0.000 1.244 105 P CA -0.100 63.055 63.100 0.092 0.000 0.801 105 P CB 0.654 32.381 31.700 0.045 0.000 1.006 106 T N 0.000 114.607 114.554 0.089 0.000 3.816 106 T HA 0.000 4.357 4.350 0.012 0.000 0.228 106 T CA 0.000 62.140 62.100 0.066 0.000 1.349 106 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658