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 1o4e_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 0.000 174.481 174.600 -0.198 0.000 1.055 1 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 1 S CB 0.000 63.153 63.200 -0.078 0.000 0.593 2 I N 1.889 122.289 120.570 -0.283 0.000 2.353 2 I HA -0.115 4.062 4.170 0.011 0.000 0.248 2 I C 2.590 178.356 176.117 -0.585 0.000 1.119 2 I CA 1.201 62.186 61.300 -0.525 0.000 1.417 2 I CB -0.150 37.414 38.000 -0.726 0.000 1.078 2 I HN 0.631 nan 8.210 nan 0.000 0.421 3 Q N 0.444 120.023 119.800 -0.367 0.000 2.500 3 Q HA -0.009 4.338 4.340 0.011 0.000 0.213 3 Q C 2.128 178.080 176.000 -0.079 0.000 0.974 3 Q CA 1.022 56.793 55.803 -0.054 0.000 0.918 3 Q CB -0.088 28.686 28.738 0.060 0.000 0.980 3 Q HN 0.572 nan 8.270 nan 0.000 0.505 4 A N 0.254 122.968 122.820 -0.176 0.000 2.072 4 A HA -0.023 4.304 4.320 0.011 0.000 0.216 4 A C 0.417 177.849 177.584 -0.254 0.000 1.156 4 A CA 0.188 52.125 52.037 -0.168 0.000 0.701 4 A CB 0.261 19.174 19.000 -0.146 0.000 0.816 4 A HN 0.099 nan 8.150 nan 0.000 0.458 5 E N 1.385 121.332 120.200 -0.422 0.000 2.376 5 E HA 0.014 4.371 4.350 0.011 0.000 0.266 5 E C 0.855 177.124 176.600 -0.552 0.000 1.009 5 E CA 0.028 55.988 56.400 -0.733 0.000 0.902 5 E CB 0.547 29.275 29.700 -1.619 0.000 0.972 5 E HN 0.628 nan 8.360 nan 0.000 0.439 6 E N 4.779 124.710 120.200 -0.448 0.000 2.265 6 E HA -0.181 4.176 4.350 0.011 0.000 0.196 6 E C 1.162 177.726 176.600 -0.060 0.000 0.996 6 E CA 1.014 57.282 56.400 -0.221 0.000 0.832 6 E CB -0.212 29.425 29.700 -0.105 0.000 0.756 6 E HN 0.761 nan 8.360 nan 0.000 0.491 7 W N -0.233 121.144 121.300 0.128 0.000 3.256 7 W HA 0.200 4.865 4.660 0.008 0.000 0.269 7 W C -0.030 176.703 176.519 0.356 0.000 1.310 7 W CA -0.962 56.481 57.345 0.164 0.000 1.673 7 W CB -0.792 28.686 29.460 0.030 0.000 1.115 7 W HN -0.182 nan 8.180 nan 0.000 0.686 8 Y N 1.768 122.166 120.300 0.163 0.000 2.452 8 Y HA 0.232 4.790 4.550 0.014 0.000 0.348 8 Y C -0.019 176.060 175.900 0.297 0.000 0.985 8 Y CA -1.428 56.801 58.100 0.214 0.000 1.214 8 Y CB 0.105 38.486 38.460 -0.131 0.000 1.136 8 Y HN -0.195 nan 8.280 nan 0.000 0.523 9 F N 3.701 123.408 119.950 -0.404 0.000 2.664 9 F HA 0.288 4.822 4.527 0.011 0.000 0.303 9 F C 1.606 177.129 175.800 -0.461 0.000 1.092 9 F CA 0.081 57.889 58.000 -0.320 0.000 1.305 9 F CB -0.293 38.619 39.000 -0.146 0.000 1.054 9 F HN 0.827 nan 8.300 nan 0.000 0.565 10 G N 0.761 109.028 108.800 -0.888 0.000 2.611 10 G HA2 -0.400 3.567 3.960 0.011 0.000 0.301 10 G HA3 -0.400 3.567 3.960 0.011 0.000 0.301 10 G C 0.540 175.359 174.900 -0.135 0.000 1.233 10 G CA 0.036 44.794 45.100 -0.570 0.000 0.993 10 G HN 0.276 nan 8.290 nan 0.000 0.553 11 K N 1.605 121.997 120.400 -0.015 0.000 2.111 11 K HA 0.420 4.747 4.320 0.011 0.000 0.249 11 K C 0.476 177.090 176.600 0.023 0.000 1.157 11 K CA 0.068 56.371 56.287 0.027 0.000 1.048 11 K CB -1.018 31.508 32.500 0.043 0.000 1.498 11 K HN 0.568 nan 8.250 nan 0.000 0.344 12 I N -0.770 119.817 120.570 0.029 0.000 2.846 12 I HA 0.454 4.631 4.170 0.011 0.000 0.307 12 I C 0.251 176.381 176.117 0.021 0.000 1.053 12 I CA -1.000 60.322 61.300 0.037 0.000 1.050 12 I CB 1.884 39.929 38.000 0.075 0.000 1.239 12 I HN 0.162 nan 8.210 nan 0.000 0.439 13 T N 0.002 114.563 114.554 0.012 0.000 2.788 13 T HA 0.291 4.648 4.350 0.011 0.000 0.280 13 T C 0.965 175.651 174.700 -0.024 0.000 0.984 13 T CA -0.286 61.810 62.100 -0.008 0.000 0.972 13 T CB 1.343 70.205 68.868 -0.010 0.000 1.039 13 T HN 0.900 nan 8.240 nan 0.000 0.530 14 R N -0.005 120.455 120.500 -0.065 0.000 2.075 14 R HA -0.050 4.297 4.340 0.011 0.000 0.232 14 R C 2.641 178.909 176.300 -0.053 0.000 1.126 14 R CA 1.193 57.215 56.100 -0.129 0.000 0.963 14 R CB -0.252 29.913 30.300 -0.226 0.000 0.858 14 R HN 0.794 nan 8.270 nan 0.000 0.435 15 R N 0.298 120.778 120.500 -0.033 0.000 2.081 15 R HA -0.182 4.165 4.340 0.011 0.000 0.235 15 R C 2.060 178.366 176.300 0.011 0.000 1.131 15 R CA 1.941 58.038 56.100 -0.005 0.000 0.960 15 R CB -0.154 30.142 30.300 -0.007 0.000 0.856 15 R HN 0.173 nan 8.270 nan 0.000 0.436 16 E N 0.510 120.716 120.200 0.010 0.000 2.077 16 E HA -0.167 4.190 4.350 0.011 0.000 0.193 16 E C 1.853 178.465 176.600 0.019 0.000 0.989 16 E CA 2.000 58.413 56.400 0.022 0.000 0.800 16 E CB -0.184 29.534 29.700 0.030 0.000 0.746 16 E HN 0.393 nan 8.360 nan 0.000 0.452 17 S N 0.250 115.959 115.700 0.014 0.000 2.359 17 S HA -0.257 4.220 4.470 0.011 0.000 0.224 17 S C 1.887 176.499 174.600 0.019 0.000 1.035 17 S CA 1.521 59.719 58.200 -0.002 0.000 1.018 17 S CB -0.600 62.632 63.200 0.054 0.000 0.876 17 S HN 0.439 nan 8.310 nan 0.000 0.448 18 E N 0.939 121.178 120.200 0.065 0.000 2.150 18 E HA -0.102 4.255 4.350 0.011 0.000 0.193 18 E C 2.390 179.004 176.600 0.024 0.000 0.985 18 E CA 0.835 57.268 56.400 0.054 0.000 0.814 18 E CB -0.223 29.526 29.700 0.082 0.000 0.752 18 E HN 0.576 nan 8.360 nan 0.000 0.466 19 R N 1.028 121.541 120.500 0.021 0.000 2.075 19 R HA -0.111 4.236 4.340 0.011 0.000 0.232 19 R C 2.284 178.592 176.300 0.014 0.000 1.126 19 R CA 0.916 57.027 56.100 0.018 0.000 0.963 19 R CB -0.117 30.195 30.300 0.020 0.000 0.858 19 R HN 0.168 nan 8.270 nan 0.000 0.435 20 L N 0.523 121.750 121.223 0.008 0.000 2.056 20 L HA -0.164 4.182 4.340 0.011 0.000 0.207 20 L C 2.314 179.174 176.870 -0.017 0.000 1.078 20 L CA 1.087 55.929 54.840 0.003 0.000 0.749 20 L CB -0.250 41.804 42.059 -0.008 0.000 0.901 20 L HN 0.243 nan 8.230 nan 0.000 0.433 21 L N -0.700 120.503 121.223 -0.033 0.000 2.291 21 L HA -0.117 4.230 4.340 0.011 0.000 0.214 21 L C 1.660 178.525 176.870 -0.008 0.000 1.120 21 L CA 0.505 55.325 54.840 -0.033 0.000 0.799 21 L CB -0.147 41.883 42.059 -0.048 0.000 0.925 21 L HN 0.242 nan 8.230 nan 0.000 0.446 22 L N 0.420 121.646 121.223 0.004 0.000 2.718 22 L HA 0.059 4.405 4.340 0.011 0.000 0.242 22 L C 0.597 177.479 176.870 0.019 0.000 1.203 22 L CA -0.208 54.642 54.840 0.017 0.000 1.011 22 L CB -0.747 41.324 42.059 0.019 0.000 1.250 22 L HN 0.234 nan 8.230 nan 0.000 0.437 23 N N 0.746 119.454 118.700 0.012 0.000 2.472 23 N HA 0.148 4.895 4.740 0.011 0.000 0.277 23 N C 0.971 176.486 175.510 0.008 0.000 1.081 23 N CA 0.349 53.405 53.050 0.010 0.000 0.973 23 N CB 1.966 40.456 38.487 0.006 0.000 1.105 23 N HN 0.145 nan 8.380 nan 0.000 0.470 24 A N 3.959 126.784 122.820 0.009 0.000 2.024 24 A HA -0.153 4.174 4.320 0.011 0.000 0.220 24 A C 1.653 179.218 177.584 -0.031 0.000 1.164 24 A CA 1.413 53.449 52.037 -0.001 0.000 0.643 24 A CB -0.314 18.687 19.000 0.002 0.000 0.806 24 A HN 0.877 nan 8.150 nan 0.000 0.451 25 E N 0.163 120.348 120.200 -0.025 0.000 2.347 25 E HA -0.053 4.304 4.350 0.011 0.000 0.196 25 E C -0.317 176.260 176.600 -0.040 0.000 1.008 25 E CA -0.172 56.207 56.400 -0.034 0.000 0.852 25 E CB -0.073 29.615 29.700 -0.020 0.000 0.783 25 E HN 0.495 nan 8.360 nan 0.000 0.505 26 N N 2.645 121.326 118.700 -0.032 0.000 2.442 26 N HA 0.087 4.834 4.740 0.011 0.000 0.265 26 N C -2.201 173.275 175.510 -0.057 0.000 1.138 26 N CA -0.936 52.094 53.050 -0.033 0.000 0.956 26 N CB 0.630 39.106 38.487 -0.019 0.000 1.067 26 N HN 0.057 nan 8.380 nan 0.000 0.474 27 P HA 0.251 nan 4.420 nan 0.000 0.278 27 P C -0.259 176.967 177.300 -0.124 0.000 1.266 27 P CA -0.550 62.487 63.100 -0.105 0.000 0.807 27 P CB 1.311 32.958 31.700 -0.087 0.000 1.094 28 R N -0.405 119.975 120.500 -0.201 0.000 2.640 28 R HA 0.296 4.642 4.340 0.011 0.000 0.270 28 R C 1.280 177.262 176.300 -0.528 0.000 1.024 28 R CA 1.271 57.148 56.100 -0.371 0.000 1.085 28 R CB -0.698 29.252 30.300 -0.583 0.000 0.963 28 R HN 0.923 nan 8.270 nan 0.000 0.426 29 G N 1.730 110.343 108.800 -0.312 0.000 2.175 29 G HA2 -0.272 3.695 3.960 0.011 0.000 0.244 29 G HA3 -0.272 3.695 3.960 0.011 0.000 0.244 29 G C 0.229 175.206 174.900 0.129 0.000 0.982 29 G CA 0.133 45.204 45.100 -0.048 0.000 0.641 29 G HN 0.597 nan 8.290 nan 0.000 0.527 30 T N 1.489 116.084 114.554 0.068 0.000 2.928 30 T HA 0.498 4.855 4.350 0.011 0.000 0.305 30 T C 0.001 174.802 174.700 0.169 0.000 1.035 30 T CA 1.108 63.267 62.100 0.098 0.000 1.145 30 T CB 0.414 69.285 68.868 0.004 0.000 0.963 30 T HN 1.144 nan 8.240 nan 0.000 0.545 31 F N 1.910 121.838 119.950 -0.036 0.000 2.715 31 F HA 0.821 5.354 4.527 0.010 0.000 0.318 31 F C -1.872 173.884 175.800 -0.073 0.000 1.141 31 F CA -1.782 56.185 58.000 -0.056 0.000 0.950 31 F CB 1.200 40.172 39.000 -0.047 0.000 1.374 31 F HN 0.499 nan 8.300 nan 0.000 0.477 32 L N -0.108 121.086 121.223 -0.048 0.000 2.622 32 L HA 0.902 5.249 4.340 0.011 0.000 0.258 32 L C -2.027 174.934 176.870 0.152 0.000 0.996 32 L CA -1.080 53.659 54.840 -0.168 0.000 0.858 32 L CB 1.640 43.229 42.059 -0.784 0.000 1.449 32 L HN 0.630 nan 8.230 nan 0.000 0.411 33 V N 1.276 121.364 119.914 0.291 0.000 2.604 33 V HA 0.898 5.025 4.120 0.011 0.000 0.305 33 V C -0.256 175.985 176.094 0.246 0.000 1.043 33 V CA -0.358 62.159 62.300 0.363 0.000 0.888 33 V CB 1.784 33.949 31.823 0.571 0.000 0.995 33 V HN 1.041 nan 8.190 nan 0.000 0.429 34 R N 2.198 122.837 120.500 0.231 0.000 2.795 34 R HA 0.677 5.024 4.340 0.011 0.000 0.268 34 R C -0.968 175.520 176.300 0.314 0.000 1.041 34 R CA -1.051 55.118 56.100 0.114 0.000 0.927 34 R CB 1.839 32.174 30.300 0.058 0.000 1.235 34 R HN 0.520 nan 8.270 nan 0.000 0.463 35 E N 0.869 121.220 120.200 0.252 0.000 2.390 35 E HA 0.068 4.425 4.350 0.011 0.000 0.261 35 E C -0.488 176.194 176.600 0.137 0.000 1.076 35 E CA -0.202 56.350 56.400 0.255 0.000 0.905 35 E CB 1.151 30.951 29.700 0.166 0.000 0.984 35 E HN 0.458 nan 8.360 nan 0.000 0.427 36 S N 1.437 117.187 115.700 0.083 0.000 2.548 36 S HA 0.001 4.478 4.470 0.011 0.000 0.277 36 S C 0.856 175.462 174.600 0.010 0.000 1.315 36 S CA -0.307 57.915 58.200 0.037 0.000 1.050 36 S CB 0.786 63.994 63.200 0.013 0.000 0.918 36 S HN 0.496 nan 8.310 nan 0.000 0.497 37 E N 1.992 122.187 120.200 -0.008 0.000 2.110 37 E HA -0.114 4.243 4.350 0.011 0.000 0.193 37 E C 1.745 178.336 176.600 -0.015 0.000 0.988 37 E CA 1.761 58.152 56.400 -0.014 0.000 0.804 37 E CB 0.001 29.682 29.700 -0.032 0.000 0.745 37 E HN 0.946 nan 8.360 nan 0.000 0.458 38 T N -2.774 111.769 114.554 -0.019 0.000 3.056 38 T HA 0.041 4.398 4.350 0.011 0.000 0.241 38 T C 1.121 175.809 174.700 -0.020 0.000 1.006 38 T CA -0.071 62.018 62.100 -0.019 0.000 1.115 38 T CB 0.160 69.016 68.868 -0.021 0.000 0.939 38 T HN -0.188 nan 8.240 nan 0.000 0.462 39 T N 3.262 117.803 114.554 -0.022 0.000 2.723 39 T HA 0.462 4.819 4.350 0.011 0.000 0.297 39 T C -0.245 174.427 174.700 -0.048 0.000 0.925 39 T CA -0.495 61.587 62.100 -0.030 0.000 1.030 39 T CB 1.239 70.090 68.868 -0.028 0.000 0.905 39 T HN 0.223 nan 8.240 nan 0.000 0.502 40 K N 2.295 122.667 120.400 -0.046 0.000 2.448 40 K HA 0.348 4.675 4.320 0.011 0.000 0.278 40 K C 1.443 177.986 176.600 -0.094 0.000 1.009 40 K CA 1.198 57.450 56.287 -0.059 0.000 0.995 40 K CB -0.277 32.197 32.500 -0.042 0.000 0.917 40 K HN 0.763 nan 8.250 nan 0.000 0.481 41 G N 1.763 110.481 108.800 -0.136 0.000 2.220 41 G HA2 -0.298 3.668 3.960 0.011 0.000 0.269 41 G HA3 -0.298 3.668 3.960 0.011 0.000 0.269 41 G C 0.158 174.877 174.900 -0.301 0.000 0.977 41 G CA 0.414 45.391 45.100 -0.205 0.000 0.634 41 G HN 0.919 nan 8.290 nan 0.000 0.539 42 A N -0.685 121.995 122.820 -0.232 0.000 2.295 42 A HA 0.843 5.170 4.320 0.011 0.000 0.318 42 A C -0.343 177.122 177.584 -0.198 0.000 1.134 42 A CA -0.525 51.405 52.037 -0.177 0.000 0.827 42 A CB 0.865 19.825 19.000 -0.066 0.000 1.136 42 A HN 0.552 nan 8.150 nan 0.000 0.493 43 Y N -0.844 119.536 120.300 0.134 0.000 2.602 43 Y HA 0.570 5.127 4.550 0.012 0.000 0.330 43 Y C 0.329 176.323 175.900 0.157 0.000 1.114 43 Y CA -0.542 57.676 58.100 0.196 0.000 1.182 43 Y CB 2.013 40.644 38.460 0.284 0.000 1.305 43 Y HN 0.717 nan 8.280 nan 0.000 0.502 44 C N 2.703 122.221 119.300 0.364 0.000 2.482 44 C HA 0.613 5.080 4.460 0.011 0.000 0.317 44 C C -1.287 173.858 174.990 0.258 0.000 1.197 44 C CA -0.832 58.335 59.018 0.249 0.000 1.432 44 C CB -0.034 27.812 27.740 0.177 0.000 2.062 44 C HN 0.688 nan 8.230 nan 0.000 0.471 45 L N 5.695 127.062 121.223 0.241 0.000 2.265 45 L HA 0.617 4.964 4.340 0.011 0.000 0.289 45 L C -0.180 176.821 176.870 0.218 0.000 1.033 45 L CA 0.713 55.688 54.840 0.224 0.000 0.814 45 L CB 1.356 43.517 42.059 0.169 0.000 1.203 45 L HN 0.712 nan 8.230 nan 0.000 0.423 46 S N 4.225 120.022 115.700 0.162 0.000 2.437 46 S HA 0.789 5.266 4.470 0.011 0.000 0.305 46 S C -0.675 173.947 174.600 0.036 0.000 1.109 46 S CA -0.605 57.608 58.200 0.020 0.000 1.099 46 S CB 1.582 64.824 63.200 0.070 0.000 1.004 46 S HN 0.431 nan 8.310 nan 0.000 0.475 47 V N 2.769 122.677 119.914 -0.009 0.000 2.656 47 V HA 0.583 4.710 4.120 0.011 0.000 0.307 47 V C 0.164 176.262 176.094 0.007 0.000 1.051 47 V CA -0.959 61.389 62.300 0.079 0.000 0.893 47 V CB 2.050 33.983 31.823 0.184 0.000 0.999 47 V HN 0.942 nan 8.190 nan 0.000 0.426 48 S N 2.272 117.984 115.700 0.020 0.000 2.586 48 S HA 0.692 5.169 4.470 0.011 0.000 0.274 48 S C -0.767 173.843 174.600 0.017 0.000 1.281 48 S CA -0.385 57.816 58.200 0.002 0.000 1.035 48 S CB 1.838 65.038 63.200 0.000 0.000 0.962 48 S HN 0.782 nan 8.310 nan 0.000 0.512 49 D N -0.200 120.221 120.400 0.036 0.000 2.559 49 D HA 0.718 5.365 4.640 0.011 0.000 0.250 49 D C -1.724 174.657 176.300 0.136 0.000 1.135 49 D CA -0.593 53.449 54.000 0.069 0.000 0.955 49 D CB 1.828 42.668 40.800 0.066 0.000 1.442 49 D HN 0.518 nan 8.370 nan 0.000 0.471 50 F N 1.179 121.122 119.950 -0.012 0.000 2.650 50 F HA 0.467 5.001 4.527 0.011 0.000 0.310 50 F C -1.970 173.836 175.800 0.011 0.000 1.112 50 F CA -0.538 57.458 58.000 -0.008 0.000 0.986 50 F CB 1.504 40.491 39.000 -0.022 0.000 1.285 50 F HN 0.370 nan 8.300 nan 0.000 0.440 51 D N 2.469 122.350 120.400 -0.865 0.000 2.671 51 D HA 0.248 4.895 4.640 0.011 0.000 0.273 51 D C -0.770 175.106 176.300 -0.707 0.000 1.264 51 D CA -0.670 53.015 54.000 -0.524 0.000 0.788 51 D CB 0.620 41.317 40.800 -0.171 0.000 1.324 51 D HN 0.273 nan 8.370 nan 0.000 0.424 52 N N -0.124 118.392 118.700 -0.307 0.000 2.309 52 N HA -0.001 4.746 4.740 0.011 0.000 0.182 52 N C 1.575 176.982 175.510 -0.172 0.000 1.018 52 N CA 1.428 54.361 53.050 -0.195 0.000 0.876 52 N CB -0.427 38.034 38.487 -0.043 0.000 0.972 52 N HN 0.575 nan 8.380 nan 0.000 0.434 53 A N 1.612 124.339 122.820 -0.156 0.000 1.832 53 A HA -0.082 4.245 4.320 0.011 0.000 0.214 53 A C 2.015 179.521 177.584 -0.130 0.000 1.200 53 A CA 1.347 53.318 52.037 -0.110 0.000 0.610 53 A CB -0.252 18.700 19.000 -0.080 0.000 0.842 53 A HN 0.193 nan 8.150 nan 0.000 0.444 54 K N -1.200 119.098 120.400 -0.170 0.000 2.356 54 K HA 0.297 4.624 4.320 0.011 0.000 0.195 54 K C 1.168 177.638 176.600 -0.217 0.000 1.037 54 K CA 0.443 56.636 56.287 -0.157 0.000 1.014 54 K CB -0.028 32.396 32.500 -0.128 0.000 0.815 54 K HN 0.695 nan 8.250 nan 0.000 0.507 55 G N 2.004 110.556 108.800 -0.414 0.000 2.562 55 G HA2 -0.298 3.669 3.960 0.011 0.000 0.250 55 G HA3 -0.298 3.669 3.960 0.011 0.000 0.250 55 G C -0.721 173.935 174.900 -0.406 0.000 1.269 55 G CA -0.332 44.458 45.100 -0.517 0.000 0.919 55 G HN 0.179 nan 8.290 nan 0.000 0.574 56 L N 2.214 123.435 121.223 -0.004 0.000 2.367 56 L HA 0.628 4.975 4.340 0.011 0.000 0.275 56 L C 0.512 177.401 176.870 0.031 0.000 1.129 56 L CA 0.508 55.436 54.840 0.148 0.000 0.839 56 L CB 0.187 42.382 42.059 0.225 0.000 1.133 56 L HN 1.211 nan 8.230 nan 0.000 0.453 57 N N 2.552 121.263 118.700 0.019 0.000 2.934 57 N HA 0.722 5.469 4.740 0.011 0.000 0.253 57 N C -1.929 173.567 175.510 -0.025 0.000 1.466 57 N CA -1.046 51.998 53.050 -0.011 0.000 0.858 57 N CB 1.609 40.076 38.487 -0.034 0.000 1.459 57 N HN 0.196 nan 8.380 nan 0.000 0.532 58 V N -0.085 119.793 119.914 -0.059 0.000 2.604 58 V HA 0.582 4.709 4.120 0.011 0.000 0.305 58 V C -0.712 175.225 176.094 -0.262 0.000 1.043 58 V CA -0.714 61.498 62.300 -0.147 0.000 0.888 58 V CB 1.653 33.388 31.823 -0.146 0.000 0.995 58 V HN 0.605 nan 8.190 nan 0.000 0.429 59 K N 2.797 122.983 120.400 -0.358 0.000 2.259 59 K HA 0.614 4.941 4.320 0.011 0.000 0.252 59 K C -1.086 175.039 176.600 -0.792 0.000 0.936 59 K CA -0.677 55.329 56.287 -0.468 0.000 0.810 59 K CB 1.934 34.281 32.500 -0.255 0.000 1.143 59 K HN 0.722 nan 8.250 nan 0.000 0.427 60 H N 1.805 120.573 119.070 -0.503 0.000 2.538 60 H HA 0.380 4.943 4.556 0.011 0.000 0.353 60 H C -0.845 174.086 175.328 -0.662 0.000 1.109 60 H CA -0.422 55.390 56.048 -0.394 0.000 1.192 60 H CB 1.324 30.974 29.762 -0.187 0.000 1.555 60 H HN 0.452 nan 8.280 nan 0.000 0.518 61 Y N 0.570 120.925 120.300 0.093 0.000 2.442 61 Y HA 0.208 4.765 4.550 0.012 0.000 0.344 61 Y C 0.357 176.297 175.900 0.068 0.000 0.976 61 Y CA -0.935 57.191 58.100 0.043 0.000 1.040 61 Y CB 2.151 40.587 38.460 -0.040 0.000 1.228 61 Y HN 0.413 nan 8.280 nan 0.000 0.451 62 K N 3.638 124.145 120.400 0.178 0.000 2.258 62 K HA 0.518 4.845 4.320 0.011 0.000 0.284 62 K C -1.196 175.482 176.600 0.130 0.000 1.051 62 K CA -0.123 56.245 56.287 0.135 0.000 0.923 62 K CB 0.392 32.942 32.500 0.082 0.000 1.046 62 K HN 0.694 nan 8.250 nan 0.000 0.474 63 I N 6.217 126.882 120.570 0.157 0.000 2.307 63 I HA 0.252 4.428 4.170 0.011 0.000 0.289 63 I C 0.193 176.348 176.117 0.063 0.000 1.021 63 I CA -0.839 60.556 61.300 0.160 0.000 1.224 63 I CB 0.894 39.079 38.000 0.309 0.000 1.376 63 I HN 0.473 nan 8.210 nan 0.000 0.470 64 R N 4.631 125.002 120.500 -0.214 0.000 2.459 64 R HA 0.445 4.791 4.340 0.011 0.000 0.281 64 R C -0.355 175.685 176.300 -0.433 0.000 1.050 64 R CA -0.924 54.943 56.100 -0.388 0.000 1.055 64 R CB 1.180 31.067 30.300 -0.689 0.000 1.045 64 R HN 0.320 nan 8.270 nan 0.000 0.495 65 K N 2.564 122.745 120.400 -0.366 0.000 2.463 65 K HA 0.322 4.649 4.320 0.011 0.000 0.255 65 K C -0.977 175.424 176.600 -0.332 0.000 0.942 65 K CA -0.331 55.636 56.287 -0.533 0.000 0.814 65 K CB 0.811 32.966 32.500 -0.574 0.000 1.122 65 K HN 0.491 nan 8.250 nan 0.000 0.425 66 L N 3.849 124.913 121.223 -0.266 0.000 2.371 66 L HA 0.223 4.570 4.340 0.011 0.000 0.272 66 L C 0.925 177.730 176.870 -0.107 0.000 1.124 66 L CA -0.453 54.326 54.840 -0.101 0.000 0.816 66 L CB 0.937 43.001 42.059 0.008 0.000 1.129 66 L HN 0.768 nan 8.230 nan 0.000 0.448 67 D N 0.450 120.814 120.400 -0.060 0.000 2.218 67 D HA -0.107 4.540 4.640 0.011 0.000 0.204 67 D C 1.633 177.918 176.300 -0.025 0.000 0.976 67 D CA 1.153 55.128 54.000 -0.042 0.000 0.853 67 D CB 0.301 41.086 40.800 -0.025 0.000 0.939 67 D HN 0.551 nan 8.370 nan 0.000 0.481 68 S N -0.558 115.132 115.700 -0.016 0.000 2.660 68 S HA 0.189 4.666 4.470 0.011 0.000 0.228 68 S C 1.724 176.327 174.600 0.005 0.000 0.966 68 S CA 0.564 58.763 58.200 -0.001 0.000 0.940 68 S CB 0.333 63.536 63.200 0.005 0.000 0.773 68 S HN 0.435 nan 8.310 nan 0.000 0.535 69 G N 0.869 109.661 108.800 -0.014 0.000 2.258 69 G HA2 -0.179 3.788 3.960 0.011 0.000 0.233 69 G HA3 -0.179 3.788 3.960 0.011 0.000 0.233 69 G C 0.338 175.252 174.900 0.024 0.000 1.006 69 G CA -0.337 44.770 45.100 0.012 0.000 0.620 69 G HN 0.907 nan 8.290 nan 0.000 0.511 70 G N -0.249 108.565 108.800 0.022 0.000 2.476 70 G HA2 0.579 4.545 3.960 0.011 0.000 0.269 70 G HA3 0.579 4.545 3.960 0.011 0.000 0.269 70 G C -0.703 174.199 174.900 0.004 0.000 1.195 70 G CA -0.508 44.661 45.100 0.114 0.000 0.843 70 G HN 0.295 nan 8.290 nan 0.000 0.545 71 F N 0.607 120.687 119.950 0.216 0.000 2.495 71 F HA 0.633 5.167 4.527 0.011 0.000 0.327 71 F C -0.189 175.801 175.800 0.317 0.000 1.103 71 F CA -0.390 57.725 58.000 0.192 0.000 0.949 71 F CB 2.208 41.342 39.000 0.222 0.000 1.142 71 F HN 0.633 nan 8.300 nan 0.000 0.457 72 Y N 0.709 121.218 120.300 0.348 0.000 2.662 72 Y HA 0.564 5.121 4.550 0.010 0.000 0.334 72 Y C -0.902 175.136 175.900 0.230 0.000 1.185 72 Y CA -1.445 56.830 58.100 0.292 0.000 1.074 72 Y CB 0.467 39.006 38.460 0.131 0.000 1.330 72 Y HN 0.435 nan 8.280 nan 0.000 0.458 73 I N 0.510 121.324 120.570 0.408 0.000 2.685 73 I HA 0.043 4.219 4.170 0.011 0.000 0.251 73 I C 0.762 177.118 176.117 0.398 0.000 1.102 73 I CA 0.932 62.387 61.300 0.259 0.000 1.442 73 I CB 0.493 38.539 38.000 0.077 0.000 1.194 73 I HN 0.757 nan 8.210 nan 0.000 0.448 74 T N -0.298 114.480 114.554 0.373 0.000 2.824 74 T HA 0.163 4.520 4.350 0.011 0.000 0.280 74 T C 1.185 175.875 174.700 -0.017 0.000 0.995 74 T CA -0.208 62.022 62.100 0.217 0.000 1.009 74 T CB 1.366 70.300 68.868 0.110 0.000 0.955 74 T HN 0.287 nan 8.240 nan 0.000 0.452 75 S N 4.929 120.406 115.700 -0.372 0.000 2.440 75 S HA -0.123 4.353 4.470 0.011 0.000 0.238 75 S C 1.750 176.064 174.600 -0.476 0.000 1.010 75 S CA 0.548 58.207 58.200 -0.901 0.000 0.972 75 S CB -0.328 62.502 63.200 -0.617 0.000 0.774 75 S HN 0.809 nan 8.310 nan 0.000 0.501 76 R N 1.006 121.354 120.500 -0.253 0.000 2.189 76 R HA 0.068 4.415 4.340 0.011 0.000 0.218 76 R C 0.107 176.277 176.300 -0.216 0.000 1.074 76 R CA 0.986 56.973 56.100 -0.188 0.000 0.991 76 R CB -0.484 29.750 30.300 -0.109 0.000 0.883 76 R HN 0.363 nan 8.270 nan 0.000 0.457 77 T N 2.199 116.620 114.554 -0.222 0.000 3.064 77 T HA 0.262 4.619 4.350 0.011 0.000 0.367 77 T C -0.417 173.996 174.700 -0.479 0.000 1.202 77 T CA -0.455 61.426 62.100 -0.363 0.000 1.133 77 T CB 1.514 70.232 68.868 -0.249 0.000 1.074 77 T HN 0.045 nan 8.240 nan 0.000 0.519 78 Q N 1.968 121.401 119.800 -0.613 0.000 2.248 78 Q HA 0.728 5.075 4.340 0.011 0.000 0.263 78 Q C -1.091 174.377 176.000 -0.887 0.000 1.007 78 Q CA -0.806 54.722 55.803 -0.458 0.000 0.877 78 Q CB 1.934 30.567 28.738 -0.176 0.000 1.315 78 Q HN 0.500 nan 8.270 nan 0.000 0.454 79 F N -0.037 119.987 119.950 0.123 0.000 2.588 79 F HA 0.330 4.862 4.527 0.008 0.000 0.314 79 F C 1.001 176.922 175.800 0.203 0.000 1.069 79 F CA -0.957 57.102 58.000 0.098 0.000 0.931 79 F CB 1.214 40.249 39.000 0.057 0.000 1.260 79 F HN 0.406 nan 8.300 nan 0.000 0.465 80 N N 0.135 119.020 118.700 0.308 0.000 2.459 80 N HA -0.033 4.714 4.740 0.011 0.000 0.181 80 N C -0.073 175.630 175.510 0.322 0.000 1.046 80 N CA 0.663 53.875 53.050 0.270 0.000 0.904 80 N CB 0.104 38.690 38.487 0.165 0.000 0.964 80 N HN 0.588 nan 8.380 nan 0.000 0.444 81 S N -1.272 114.552 115.700 0.206 0.000 2.579 81 S HA 0.325 4.802 4.470 0.011 0.000 0.272 81 S C 0.502 174.829 174.600 -0.455 0.000 1.141 81 S CA -0.824 57.290 58.200 -0.144 0.000 0.843 81 S CB 1.488 64.650 63.200 -0.064 0.000 1.122 81 S HN -0.091 nan 8.310 nan 0.000 0.468 82 L N 1.366 121.983 121.223 -1.010 0.000 2.083 82 L HA 0.004 4.351 4.340 0.011 0.000 0.209 82 L C 2.460 179.175 176.870 -0.259 0.000 1.083 82 L CA 2.085 56.508 54.840 -0.696 0.000 0.752 82 L CB -1.170 40.509 42.059 -0.634 0.000 0.899 82 L HN 0.880 nan 8.230 nan 0.000 0.433 83 Q N -0.756 118.995 119.800 -0.083 0.000 2.084 83 Q HA -0.237 4.110 4.340 0.011 0.000 0.202 83 Q C 2.269 178.224 176.000 -0.075 0.000 0.978 83 Q CA 2.077 57.929 55.803 0.082 0.000 0.844 83 Q CB -0.315 28.512 28.738 0.149 0.000 0.898 83 Q HN 0.598 nan 8.270 nan 0.000 0.426 84 Q N -0.056 119.685 119.800 -0.098 0.000 2.167 84 Q HA -0.093 4.254 4.340 0.011 0.000 0.202 84 Q C 2.071 177.785 176.000 -0.476 0.000 0.970 84 Q CA 0.939 56.668 55.803 -0.124 0.000 0.855 84 Q CB -0.146 28.629 28.738 0.063 0.000 0.911 84 Q HN 0.396 nan 8.270 nan 0.000 0.438 85 L N -0.052 120.801 121.223 -0.617 0.000 2.017 85 L HA -0.182 4.165 4.340 0.011 0.000 0.208 85 L C 2.103 178.657 176.870 -0.527 0.000 1.073 85 L CA 0.996 55.242 54.840 -0.989 0.000 0.745 85 L CB -0.156 41.696 42.059 -0.344 0.000 0.894 85 L HN 0.040 nan 8.230 nan 0.000 0.432 86 V N 0.281 119.932 119.914 -0.439 0.000 2.343 86 V HA -0.291 3.836 4.120 0.011 0.000 0.247 86 V C 2.829 178.698 176.094 -0.374 0.000 1.051 86 V CA 1.698 63.695 62.300 -0.505 0.000 1.036 86 V CB -1.010 30.286 31.823 -0.878 0.000 0.654 86 V HN 0.620 nan 8.190 nan 0.000 0.451 87 A N -0.921 121.736 122.820 -0.273 0.000 1.902 87 A HA -0.293 4.034 4.320 0.011 0.000 0.217 87 A C 2.171 179.660 177.584 -0.158 0.000 1.181 87 A CA 2.203 54.143 52.037 -0.163 0.000 0.623 87 A CB -0.826 18.127 19.000 -0.078 0.000 0.818 87 A HN 0.688 nan 8.150 nan 0.000 0.443 88 Y N -1.177 118.891 120.300 -0.386 0.000 2.181 88 Y HA -0.240 4.316 4.550 0.010 0.000 0.288 88 Y C 1.955 177.654 175.900 -0.335 0.000 1.146 88 Y CA 1.946 59.833 58.100 -0.356 0.000 1.164 88 Y CB -0.293 37.809 38.460 -0.595 0.000 0.982 88 Y HN 0.378 nan 8.280 nan 0.000 0.515 89 Y N -0.621 119.632 120.300 -0.080 0.000 2.583 89 Y HA -0.070 4.487 4.550 0.012 0.000 0.293 89 Y C 2.337 178.082 175.900 -0.258 0.000 1.157 89 Y CA 0.787 58.796 58.100 -0.153 0.000 1.315 89 Y CB 0.006 38.354 38.460 -0.187 0.000 1.021 89 Y HN 0.079 nan 8.280 nan 0.000 0.536 90 S N -0.613 114.974 115.700 -0.189 0.000 2.496 90 S HA -0.055 4.422 4.470 0.011 0.000 0.224 90 S C 1.596 176.086 174.600 -0.184 0.000 0.996 90 S CA 0.824 58.911 58.200 -0.189 0.000 0.927 90 S CB 0.034 63.130 63.200 -0.173 0.000 0.774 90 S HN 0.300 nan 8.310 nan 0.000 0.524 91 K N 0.161 120.399 120.400 -0.269 0.000 2.399 91 K HA 0.212 4.539 4.320 0.011 0.000 0.196 91 K C 0.006 176.231 176.600 -0.626 0.000 1.117 91 K CA 0.448 56.474 56.287 -0.434 0.000 0.965 91 K CB 0.434 32.602 32.500 -0.552 0.000 0.983 91 K HN 0.351 nan 8.250 nan 0.000 0.531 92 H N -0.974 117.854 119.070 -0.404 0.000 2.505 92 H HA 0.376 4.938 4.556 0.010 0.000 0.338 92 H C 0.257 175.505 175.328 -0.133 0.000 1.057 92 H CA -0.237 55.611 56.048 -0.332 0.000 1.202 92 H CB 2.157 31.576 29.762 -0.572 0.000 1.466 92 H HN 0.059 nan 8.280 nan 0.000 0.499 93 A N 3.006 125.821 122.820 -0.008 0.000 1.898 93 A HA -0.099 4.228 4.320 0.011 0.000 0.214 93 A C 0.738 178.379 177.584 0.096 0.000 1.183 93 A CA 1.145 53.181 52.037 -0.003 0.000 0.622 93 A CB -0.058 18.886 19.000 -0.094 0.000 0.824 93 A HN 0.897 nan 8.150 nan 0.000 0.444 94 D N -2.142 118.328 120.400 0.117 0.000 3.771 94 D HA -0.218 4.429 4.640 0.011 0.000 0.145 94 D C 1.220 177.572 176.300 0.086 0.000 0.892 94 D CA 2.273 56.364 54.000 0.152 0.000 1.080 94 D CB -1.475 39.515 40.800 0.316 0.000 0.498 94 D HN 0.508 nan 8.370 nan 0.000 0.499 95 G N 0.091 108.938 108.800 0.077 0.000 2.985 95 G HA2 0.357 4.324 3.960 0.011 0.000 0.209 95 G HA3 0.357 4.324 3.960 0.011 0.000 0.209 95 G C 0.730 175.602 174.900 -0.047 0.000 1.165 95 G CA -0.019 45.097 45.100 0.026 0.000 0.776 95 G HN 0.314 nan 8.290 nan 0.000 0.541 96 L N 0.488 121.613 121.223 -0.163 0.000 2.466 96 L HA 0.100 4.447 4.340 0.011 0.000 0.257 96 L C 2.326 179.174 176.870 -0.038 0.000 1.189 96 L CA -0.850 53.798 54.840 -0.320 0.000 0.813 96 L CB 0.875 42.634 42.059 -0.500 0.000 1.118 96 L HN 0.263 nan 8.230 nan 0.000 0.471 97 C N -1.408 117.955 119.300 0.106 0.000 2.432 97 C HA 0.022 4.489 4.460 0.011 0.000 0.282 97 C C 0.843 175.934 174.990 0.168 0.000 1.388 97 C CA 0.143 59.254 59.018 0.155 0.000 1.777 97 C CB -1.334 26.525 27.740 0.198 0.000 1.882 97 C HN 0.854 nan 8.230 nan 0.000 0.520 98 H N 0.309 119.382 119.070 0.005 0.000 3.005 98 H HA 0.309 4.872 4.556 0.011 0.000 0.311 98 H C -0.923 174.383 175.328 -0.037 0.000 1.366 98 H CA -0.431 55.617 56.048 -0.000 0.000 1.210 98 H CB 1.229 31.007 29.762 0.026 0.000 1.894 98 H HN 0.477 nan 8.280 nan 0.000 0.520 99 R N 2.638 123.062 120.500 -0.125 0.000 2.641 99 R HA 0.372 4.719 4.340 0.011 0.000 0.269 99 R C -0.300 176.063 176.300 0.105 0.000 1.074 99 R CA -0.613 55.471 56.100 -0.027 0.000 1.133 99 R CB 0.595 30.825 30.300 -0.117 0.000 1.029 99 R HN 0.257 nan 8.270 nan 0.000 0.488 100 L N 2.832 123.998 121.223 -0.095 0.000 2.418 100 L HA 0.085 4.432 4.340 0.011 0.000 0.274 100 L C 1.287 178.148 176.870 -0.014 0.000 1.135 100 L CA -0.099 54.601 54.840 -0.233 0.000 0.870 100 L CB 0.956 42.452 42.059 -0.938 0.000 1.154 100 L HN 1.040 nan 8.230 nan 0.000 0.462 101 T N -1.971 112.686 114.554 0.172 0.000 3.205 101 T HA 0.055 4.412 4.350 0.011 0.000 0.238 101 T C 0.758 175.602 174.700 0.239 0.000 0.974 101 T CA 0.313 62.515 62.100 0.170 0.000 1.246 101 T CB 0.555 69.492 68.868 0.115 0.000 1.007 101 T HN 0.498 nan 8.240 nan 0.000 0.414 102 T N 2.094 116.799 114.554 0.251 0.000 2.861 102 T HA 0.598 4.954 4.350 0.011 0.000 0.287 102 T C -0.669 174.025 174.700 -0.010 0.000 1.003 102 T CA -0.652 61.536 62.100 0.147 0.000 0.977 102 T CB 1.546 70.452 68.868 0.063 0.000 0.996 102 T HN 0.235 nan 8.240 nan 0.000 0.448 103 V N 4.189 124.021 119.914 -0.137 0.000 2.673 103 V HA 0.123 4.250 4.120 0.011 0.000 0.303 103 V C 1.435 177.424 176.094 -0.174 0.000 1.046 103 V CA -0.634 61.433 62.300 -0.388 0.000 1.126 103 V CB 0.446 32.193 31.823 -0.126 0.000 0.934 103 V HN 1.135 nan 8.190 nan 0.000 0.487 104 C N 8.550 127.720 119.300 -0.216 0.000 2.590 104 C HA 0.226 4.693 4.460 0.011 0.000 0.411 104 C C -1.704 173.352 174.990 0.111 0.000 1.420 104 C CA -1.063 57.903 59.018 -0.085 0.000 1.643 104 C CB -0.433 27.155 27.740 -0.254 0.000 2.528 104 C HN 0.766 nan 8.230 nan 0.000 0.606 105 P HA 0.249 nan 4.420 nan 0.000 0.275 105 P C 0.067 177.450 177.300 0.139 0.000 1.228 105 P CA 0.022 63.176 63.100 0.089 0.000 0.786 105 P CB 0.550 32.274 31.700 0.040 0.000 0.927 106 T N 0.000 114.627 114.554 0.121 0.000 3.816 106 T HA 0.000 4.357 4.350 0.011 0.000 0.228 106 T CA 0.000 62.165 62.100 0.109 0.000 1.349 106 T CB 0.000 68.877 68.868 0.015 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658