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 1o4h_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 0.000 174.479 174.600 -0.201 0.000 1.055 1 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 1 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 2 I N 2.505 122.904 120.570 -0.286 0.000 2.454 2 I HA -0.113 4.064 4.170 0.013 0.000 0.254 2 I C 1.812 177.577 176.117 -0.587 0.000 1.156 2 I CA 1.077 62.084 61.300 -0.488 0.000 1.433 2 I CB -0.316 37.309 38.000 -0.625 0.000 1.082 2 I HN 0.668 nan 8.210 nan 0.000 0.432 3 Q N 1.601 121.143 119.800 -0.429 0.000 2.291 3 Q HA -0.051 4.297 4.340 0.013 0.000 0.205 3 Q C 2.363 178.309 176.000 -0.091 0.000 0.970 3 Q CA 1.455 57.165 55.803 -0.155 0.000 0.876 3 Q CB -0.086 28.618 28.738 -0.056 0.000 0.935 3 Q HN 0.772 nan 8.270 nan 0.000 0.455 4 A N 0.819 123.534 122.820 -0.176 0.000 2.081 4 A HA -0.025 4.302 4.320 0.013 0.000 0.214 4 A C 0.610 178.039 177.584 -0.258 0.000 1.158 4 A CA 0.112 52.049 52.037 -0.167 0.000 0.724 4 A CB 0.231 19.147 19.000 -0.139 0.000 0.826 4 A HN 0.096 nan 8.150 nan 0.000 0.463 5 E N 1.431 121.379 120.200 -0.420 0.000 2.415 5 E HA -0.011 4.347 4.350 0.013 0.000 0.263 5 E C 0.887 177.111 176.600 -0.626 0.000 0.995 5 E CA 0.114 56.062 56.400 -0.754 0.000 0.915 5 E CB 0.496 29.232 29.700 -1.607 0.000 0.951 5 E HN 0.633 nan 8.360 nan 0.000 0.449 6 E N 4.690 124.564 120.200 -0.542 0.000 2.265 6 E HA -0.179 4.178 4.350 0.013 0.000 0.196 6 E C 1.062 177.568 176.600 -0.158 0.000 0.996 6 E CA 1.011 57.231 56.400 -0.299 0.000 0.832 6 E CB -0.195 29.415 29.700 -0.150 0.000 0.756 6 E HN 0.748 nan 8.360 nan 0.000 0.491 7 W N -0.288 121.077 121.300 0.109 0.000 3.256 7 W HA 0.213 4.878 4.660 0.009 0.000 0.269 7 W C -0.094 176.615 176.519 0.316 0.000 1.310 7 W CA -0.990 56.437 57.345 0.137 0.000 1.673 7 W CB -0.866 28.578 29.460 -0.027 0.000 1.115 7 W HN -0.166 nan 8.180 nan 0.000 0.686 8 Y N 1.746 122.115 120.300 0.114 0.000 2.535 8 Y HA 0.246 4.805 4.550 0.016 0.000 0.349 8 Y C 0.109 176.137 175.900 0.212 0.000 0.992 8 Y CA -1.447 56.764 58.100 0.186 0.000 1.248 8 Y CB -0.127 38.262 38.460 -0.117 0.000 1.124 8 Y HN -0.202 nan 8.280 nan 0.000 0.520 9 F N 3.550 123.229 119.950 -0.452 0.000 2.765 9 F HA 0.238 4.772 4.527 0.012 0.000 0.302 9 F C 1.729 177.256 175.800 -0.456 0.000 1.111 9 F CA 0.267 58.064 58.000 -0.338 0.000 1.359 9 F CB -0.396 38.503 39.000 -0.169 0.000 1.097 9 F HN 0.815 nan 8.300 nan 0.000 0.577 10 G N 0.689 108.952 108.800 -0.895 0.000 2.622 10 G HA2 -0.418 3.549 3.960 0.013 0.000 0.307 10 G HA3 -0.418 3.549 3.960 0.013 0.000 0.307 10 G C 0.605 175.439 174.900 -0.110 0.000 1.226 10 G CA 0.212 45.005 45.100 -0.512 0.000 0.997 10 G HN 0.303 nan 8.290 nan 0.000 0.551 11 K N 1.721 122.128 120.400 0.012 0.000 2.155 11 K HA 0.457 4.785 4.320 0.013 0.000 0.240 11 K C 0.496 177.114 176.600 0.032 0.000 1.193 11 K CA -0.010 56.303 56.287 0.042 0.000 1.104 11 K CB -0.957 31.577 32.500 0.057 0.000 1.558 11 K HN 0.583 nan 8.250 nan 0.000 0.313 12 I N -0.885 119.704 120.570 0.031 0.000 2.846 12 I HA 0.474 4.651 4.170 0.013 0.000 0.307 12 I C 0.128 176.256 176.117 0.018 0.000 1.053 12 I CA -0.969 60.352 61.300 0.034 0.000 1.050 12 I CB 1.952 39.990 38.000 0.064 0.000 1.239 12 I HN 0.144 nan 8.210 nan 0.000 0.439 13 T N 0.340 114.898 114.554 0.007 0.000 2.816 13 T HA 0.320 4.677 4.350 0.013 0.000 0.282 13 T C 0.938 175.619 174.700 -0.032 0.000 0.993 13 T CA -0.324 61.767 62.100 -0.014 0.000 0.994 13 T CB 1.587 70.445 68.868 -0.017 0.000 1.025 13 T HN 0.910 nan 8.240 nan 0.000 0.529 14 R N 0.350 120.801 120.500 -0.082 0.000 2.091 14 R HA -0.091 4.257 4.340 0.013 0.000 0.238 14 R C 2.628 178.883 176.300 -0.075 0.000 1.136 14 R CA 1.596 57.597 56.100 -0.165 0.000 0.959 14 R CB -0.322 29.780 30.300 -0.330 0.000 0.856 14 R HN 0.793 nan 8.270 nan 0.000 0.437 15 R N 0.111 120.579 120.500 -0.053 0.000 2.081 15 R HA -0.194 4.154 4.340 0.013 0.000 0.235 15 R C 2.043 178.345 176.300 0.003 0.000 1.131 15 R CA 2.003 58.093 56.100 -0.017 0.000 0.960 15 R CB -0.211 30.079 30.300 -0.018 0.000 0.856 15 R HN 0.255 nan 8.270 nan 0.000 0.436 16 E N 0.352 120.553 120.200 0.001 0.000 2.106 16 E HA -0.139 4.219 4.350 0.013 0.000 0.192 16 E C 1.792 178.394 176.600 0.003 0.000 0.984 16 E CA 1.853 58.259 56.400 0.009 0.000 0.806 16 E CB -0.073 29.637 29.700 0.016 0.000 0.750 16 E HN 0.435 nan 8.360 nan 0.000 0.458 17 S N -0.280 115.421 115.700 0.002 0.000 2.402 17 S HA -0.126 4.352 4.470 0.013 0.000 0.229 17 S C 1.865 176.469 174.600 0.007 0.000 1.021 17 S CA 1.078 59.265 58.200 -0.022 0.000 0.974 17 S CB -0.325 62.892 63.200 0.028 0.000 0.800 17 S HN 0.345 nan 8.310 nan 0.000 0.484 18 E N 0.979 121.214 120.200 0.059 0.000 2.152 18 E HA -0.018 4.340 4.350 0.013 0.000 0.192 18 E C 2.333 178.944 176.600 0.017 0.000 0.983 18 E CA 0.540 56.971 56.400 0.052 0.000 0.818 18 E CB -0.130 29.619 29.700 0.082 0.000 0.758 18 E HN 0.520 nan 8.360 nan 0.000 0.467 19 R N 0.778 121.285 120.500 0.012 0.000 2.081 19 R HA -0.109 4.239 4.340 0.013 0.000 0.235 19 R C 2.234 178.535 176.300 0.003 0.000 1.131 19 R CA 0.974 57.079 56.100 0.009 0.000 0.960 19 R CB -0.098 30.209 30.300 0.012 0.000 0.856 19 R HN 0.161 nan 8.270 nan 0.000 0.436 20 L N 0.400 121.618 121.223 -0.009 0.000 2.093 20 L HA -0.143 4.204 4.340 0.013 0.000 0.208 20 L C 2.192 179.041 176.870 -0.034 0.000 1.085 20 L CA 0.992 55.821 54.840 -0.019 0.000 0.755 20 L CB -0.175 41.855 42.059 -0.048 0.000 0.904 20 L HN 0.239 nan 8.230 nan 0.000 0.435 21 L N -0.877 120.318 121.223 -0.046 0.000 2.341 21 L HA -0.042 4.305 4.340 0.013 0.000 0.214 21 L C 1.170 178.032 176.870 -0.013 0.000 1.115 21 L CA 0.235 55.050 54.840 -0.042 0.000 0.820 21 L CB -0.011 42.011 42.059 -0.060 0.000 0.944 21 L HN 0.176 nan 8.230 nan 0.000 0.452 22 L N 1.610 122.832 121.223 -0.002 0.000 2.727 22 L HA 0.120 4.467 4.340 0.013 0.000 0.237 22 L C 0.098 176.977 176.870 0.014 0.000 1.370 22 L CA -0.148 54.700 54.840 0.014 0.000 1.248 22 L CB -0.699 41.371 42.059 0.017 0.000 1.556 22 L HN 0.208 nan 8.230 nan 0.000 0.420 23 N N 0.353 119.058 118.700 0.008 0.000 2.372 23 N HA 0.282 5.030 4.740 0.013 0.000 0.291 23 N C 0.778 176.289 175.510 0.001 0.000 1.024 23 N CA 0.001 53.054 53.050 0.005 0.000 0.873 23 N CB 2.159 40.646 38.487 -0.000 0.000 1.206 23 N HN 0.194 nan 8.380 nan 0.000 0.486 24 A N 3.446 126.266 122.820 0.000 0.000 2.032 24 A HA -0.154 4.173 4.320 0.013 0.000 0.221 24 A C 1.509 179.065 177.584 -0.048 0.000 1.165 24 A CA 1.537 53.565 52.037 -0.015 0.000 0.645 24 A CB -0.304 18.689 19.000 -0.012 0.000 0.807 24 A HN 0.872 nan 8.150 nan 0.000 0.453 25 E N 0.057 120.236 120.200 -0.036 0.000 2.371 25 E HA -0.013 4.344 4.350 0.013 0.000 0.194 25 E C -0.304 176.268 176.600 -0.047 0.000 1.012 25 E CA -0.316 56.057 56.400 -0.045 0.000 0.860 25 E CB -0.011 29.672 29.700 -0.028 0.000 0.811 25 E HN 0.479 nan 8.360 nan 0.000 0.502 26 N N 2.916 121.593 118.700 -0.038 0.000 2.468 26 N HA 0.064 4.812 4.740 0.013 0.000 0.265 26 N C -2.190 173.285 175.510 -0.058 0.000 1.199 26 N CA -0.757 52.273 53.050 -0.033 0.000 0.928 26 N CB 0.449 38.924 38.487 -0.020 0.000 1.059 26 N HN 0.066 nan 8.380 nan 0.000 0.467 27 P HA 0.260 nan 4.420 nan 0.000 0.280 27 P C -0.392 176.840 177.300 -0.112 0.000 1.272 27 P CA -0.569 62.473 63.100 -0.097 0.000 0.819 27 P CB 1.236 32.891 31.700 -0.074 0.000 1.122 28 R N -0.217 120.164 120.500 -0.199 0.000 2.585 28 R HA 0.321 4.668 4.340 0.013 0.000 0.275 28 R C 1.238 177.290 176.300 -0.413 0.000 1.018 28 R CA 1.048 56.938 56.100 -0.349 0.000 1.072 28 R CB -0.835 29.092 30.300 -0.622 0.000 0.953 28 R HN 0.909 nan 8.270 nan 0.000 0.419 29 G N 1.804 110.507 108.800 -0.160 0.000 2.157 29 G HA2 -0.264 3.703 3.960 0.013 0.000 0.239 29 G HA3 -0.264 3.703 3.960 0.013 0.000 0.239 29 G C 0.189 175.203 174.900 0.189 0.000 0.982 29 G CA 0.052 45.204 45.100 0.086 0.000 0.650 29 G HN 0.597 nan 8.290 nan 0.000 0.527 30 T N 1.029 115.655 114.554 0.121 0.000 2.930 30 T HA 0.555 4.913 4.350 0.013 0.000 0.306 30 T C -0.005 174.813 174.700 0.196 0.000 1.045 30 T CA 1.066 63.247 62.100 0.135 0.000 1.134 30 T CB 0.650 69.532 68.868 0.023 0.000 0.961 30 T HN 1.167 nan 8.240 nan 0.000 0.545 31 F N 1.563 121.500 119.950 -0.023 0.000 2.745 31 F HA 0.808 5.342 4.527 0.011 0.000 0.316 31 F C -2.025 173.743 175.800 -0.054 0.000 1.155 31 F CA -1.731 56.242 58.000 -0.045 0.000 0.937 31 F CB 1.120 40.098 39.000 -0.037 0.000 1.361 31 F HN 0.533 nan 8.300 nan 0.000 0.472 32 L N -0.257 120.881 121.223 -0.142 0.000 2.710 32 L HA 0.894 5.241 4.340 0.013 0.000 0.260 32 L C -2.069 174.882 176.870 0.134 0.000 0.993 32 L CA -1.057 53.661 54.840 -0.203 0.000 0.877 32 L CB 1.678 43.310 42.059 -0.712 0.000 1.461 32 L HN 0.631 nan 8.230 nan 0.000 0.413 33 V N 1.392 121.472 119.914 0.276 0.000 2.495 33 V HA 0.877 5.005 4.120 0.013 0.000 0.298 33 V C -0.149 176.055 176.094 0.185 0.000 1.031 33 V CA -0.324 62.181 62.300 0.341 0.000 0.871 33 V CB 1.628 33.788 31.823 0.561 0.000 0.988 33 V HN 1.046 nan 8.190 nan 0.000 0.432 34 R N 2.408 123.026 120.500 0.195 0.000 2.846 34 R HA 0.693 5.041 4.340 0.013 0.000 0.263 34 R C -0.905 175.586 176.300 0.318 0.000 1.080 34 R CA -1.041 55.112 56.100 0.089 0.000 0.961 34 R CB 1.823 32.151 30.300 0.045 0.000 1.231 34 R HN 0.501 nan 8.270 nan 0.000 0.465 35 E N 0.847 121.190 120.200 0.239 0.000 2.373 35 E HA 0.095 4.452 4.350 0.013 0.000 0.263 35 E C -0.634 176.041 176.600 0.125 0.000 1.073 35 E CA -0.272 56.267 56.400 0.232 0.000 0.894 35 E CB 1.359 31.152 29.700 0.157 0.000 1.008 35 E HN 0.425 nan 8.360 nan 0.000 0.420 36 S N 1.465 117.205 115.700 0.067 0.000 2.548 36 S HA 0.004 4.482 4.470 0.013 0.000 0.277 36 S C 0.828 175.433 174.600 0.009 0.000 1.315 36 S CA -0.232 57.986 58.200 0.030 0.000 1.050 36 S CB 0.700 63.899 63.200 -0.002 0.000 0.918 36 S HN 0.492 nan 8.310 nan 0.000 0.497 37 E N 2.045 122.241 120.200 -0.006 0.000 2.072 37 E HA -0.097 4.261 4.350 0.013 0.000 0.191 37 E C 1.644 178.235 176.600 -0.015 0.000 0.985 37 E CA 1.702 58.094 56.400 -0.013 0.000 0.801 37 E CB 0.011 29.693 29.700 -0.031 0.000 0.750 37 E HN 0.932 nan 8.360 nan 0.000 0.452 38 T N -2.822 111.720 114.554 -0.019 0.000 2.969 38 T HA 0.068 4.425 4.350 0.013 0.000 0.250 38 T C 0.954 175.643 174.700 -0.019 0.000 1.021 38 T CA -0.191 61.898 62.100 -0.018 0.000 1.003 38 T CB 0.377 69.233 68.868 -0.019 0.000 1.040 38 T HN -0.189 nan 8.240 nan 0.000 0.492 39 T N 4.936 119.476 114.554 -0.022 0.000 2.747 39 T HA 0.386 4.744 4.350 0.013 0.000 0.301 39 T C 0.026 174.697 174.700 -0.049 0.000 0.952 39 T CA -0.899 61.184 62.100 -0.028 0.000 0.983 39 T CB 0.842 69.696 68.868 -0.023 0.000 0.930 39 T HN 0.376 nan 8.240 nan 0.000 0.494 40 K N 2.169 122.541 120.400 -0.047 0.000 2.382 40 K HA 0.314 4.641 4.320 0.013 0.000 0.275 40 K C 1.070 177.613 176.600 -0.095 0.000 1.009 40 K CA 0.129 56.380 56.287 -0.061 0.000 0.970 40 K CB -0.002 32.474 32.500 -0.040 0.000 0.934 40 K HN 0.767 nan 8.250 nan 0.000 0.479 41 G N 0.492 109.206 108.800 -0.143 0.000 2.162 41 G HA2 -0.246 3.722 3.960 0.013 0.000 0.260 41 G HA3 -0.246 3.722 3.960 0.013 0.000 0.260 41 G C 0.158 174.894 174.900 -0.273 0.000 0.976 41 G CA 0.429 45.414 45.100 -0.192 0.000 0.655 41 G HN 1.097 nan 8.290 nan 0.000 0.533 42 A N -0.988 121.673 122.820 -0.265 0.000 2.337 42 A HA 0.923 5.251 4.320 0.013 0.000 0.331 42 A C -0.511 176.890 177.584 -0.306 0.000 1.137 42 A CA -0.716 51.194 52.037 -0.212 0.000 0.807 42 A CB 1.268 20.222 19.000 -0.077 0.000 1.250 42 A HN 0.562 nan 8.150 nan 0.000 0.468 43 Y N -1.143 119.237 120.300 0.134 0.000 2.675 43 Y HA 0.609 5.167 4.550 0.013 0.000 0.328 43 Y C 0.235 176.226 175.900 0.152 0.000 1.092 43 Y CA -0.605 57.606 58.100 0.187 0.000 1.190 43 Y CB 2.033 40.653 38.460 0.265 0.000 1.350 43 Y HN 0.689 nan 8.280 nan 0.000 0.525 44 C N 1.749 121.270 119.300 0.368 0.000 2.482 44 C HA 0.519 4.986 4.460 0.013 0.000 0.317 44 C C -1.164 173.982 174.990 0.259 0.000 1.197 44 C CA -0.844 58.326 59.018 0.253 0.000 1.432 44 C CB 0.797 28.648 27.740 0.185 0.000 2.062 44 C HN 0.580 nan 8.230 nan 0.000 0.471 45 L N 4.182 125.548 121.223 0.239 0.000 2.264 45 L HA 0.514 4.861 4.340 0.013 0.000 0.287 45 L C -0.010 176.981 176.870 0.202 0.000 1.039 45 L CA 0.713 55.688 54.840 0.225 0.000 0.829 45 L CB 0.869 43.036 42.059 0.180 0.000 1.211 45 L HN 0.684 nan 8.230 nan 0.000 0.427 46 S N 3.936 119.720 115.700 0.141 0.000 2.457 46 S HA 0.726 5.204 4.470 0.013 0.000 0.289 46 S C -0.537 174.077 174.600 0.024 0.000 1.163 46 S CA -0.544 57.651 58.200 -0.008 0.000 1.078 46 S CB 1.315 64.527 63.200 0.021 0.000 0.987 46 S HN 0.416 nan 8.310 nan 0.000 0.482 47 V N 3.092 122.991 119.914 -0.025 0.000 2.638 47 V HA 0.505 4.632 4.120 0.013 0.000 0.306 47 V C 0.172 176.273 176.094 0.013 0.000 1.052 47 V CA -0.988 61.362 62.300 0.084 0.000 0.885 47 V CB 1.982 33.931 31.823 0.210 0.000 0.999 47 V HN 0.933 nan 8.190 nan 0.000 0.424 48 S N 2.426 118.143 115.700 0.028 0.000 2.584 48 S HA 0.649 5.127 4.470 0.013 0.000 0.273 48 S C -0.684 173.930 174.600 0.024 0.000 1.311 48 S CA -0.307 57.898 58.200 0.007 0.000 1.034 48 S CB 1.801 65.004 63.200 0.005 0.000 0.939 48 S HN 0.807 nan 8.310 nan 0.000 0.513 49 D N -0.263 120.158 120.400 0.035 0.000 2.592 49 D HA 0.726 5.374 4.640 0.013 0.000 0.263 49 D C -1.742 174.630 176.300 0.121 0.000 1.132 49 D CA -0.645 53.388 54.000 0.054 0.000 0.996 49 D CB 1.679 42.512 40.800 0.055 0.000 1.442 49 D HN 0.524 nan 8.370 nan 0.000 0.486 50 F N 1.130 121.060 119.950 -0.034 0.000 2.639 50 F HA 0.401 4.935 4.527 0.012 0.000 0.320 50 F C -2.059 173.737 175.800 -0.006 0.000 1.128 50 F CA -0.530 57.455 58.000 -0.025 0.000 1.037 50 F CB 1.321 40.296 39.000 -0.041 0.000 1.288 50 F HN 0.380 nan 8.300 nan 0.000 0.463 51 D N 2.860 122.803 120.400 -0.761 0.000 2.599 51 D HA 0.280 4.927 4.640 0.013 0.000 0.252 51 D C -0.604 175.321 176.300 -0.625 0.000 1.232 51 D CA -0.677 53.050 54.000 -0.454 0.000 0.819 51 D CB 0.808 41.506 40.800 -0.170 0.000 1.401 51 D HN 0.251 nan 8.370 nan 0.000 0.429 52 N N -0.134 118.393 118.700 -0.288 0.000 2.381 52 N HA -0.019 4.729 4.740 0.013 0.000 0.182 52 N C 1.407 176.820 175.510 -0.161 0.000 1.025 52 N CA 1.261 54.197 53.050 -0.189 0.000 0.888 52 N CB -0.267 38.190 38.487 -0.051 0.000 0.965 52 N HN 0.576 nan 8.380 nan 0.000 0.438 53 A N 1.305 124.033 122.820 -0.153 0.000 1.835 53 A HA -0.010 4.318 4.320 0.013 0.000 0.213 53 A C 2.022 179.529 177.584 -0.128 0.000 1.210 53 A CA 1.062 53.034 52.037 -0.108 0.000 0.605 53 A CB -0.160 18.792 19.000 -0.078 0.000 0.860 53 A HN 0.142 nan 8.150 nan 0.000 0.447 54 K N -0.996 119.306 120.400 -0.162 0.000 2.361 54 K HA 0.275 4.603 4.320 0.013 0.000 0.196 54 K C 1.192 177.666 176.600 -0.209 0.000 1.039 54 K CA 0.445 56.643 56.287 -0.149 0.000 1.001 54 K CB -0.107 32.320 32.500 -0.122 0.000 0.795 54 K HN 0.679 nan 8.250 nan 0.000 0.495 55 G N 1.901 110.459 108.800 -0.404 0.000 2.539 55 G HA2 -0.303 3.665 3.960 0.013 0.000 0.256 55 G HA3 -0.303 3.665 3.960 0.013 0.000 0.256 55 G C -0.725 173.930 174.900 -0.408 0.000 1.233 55 G CA -0.315 44.469 45.100 -0.527 0.000 0.936 55 G HN 0.186 nan 8.290 nan 0.000 0.571 56 L N 2.367 123.600 121.223 0.018 0.000 2.361 56 L HA 0.614 4.961 4.340 0.013 0.000 0.278 56 L C 0.495 177.392 176.870 0.045 0.000 1.113 56 L CA 0.523 55.469 54.840 0.178 0.000 0.849 56 L CB -0.036 42.175 42.059 0.253 0.000 1.155 56 L HN 1.162 nan 8.230 nan 0.000 0.452 57 N N 2.872 121.588 118.700 0.026 0.000 2.853 57 N HA 0.751 5.498 4.740 0.013 0.000 0.258 57 N C -1.853 173.646 175.510 -0.019 0.000 1.444 57 N CA -1.020 52.027 53.050 -0.005 0.000 0.837 57 N CB 1.653 40.123 38.487 -0.029 0.000 1.489 57 N HN 0.181 nan 8.380 nan 0.000 0.529 58 V N -0.376 119.508 119.914 -0.050 0.000 2.769 58 V HA 0.614 4.741 4.120 0.013 0.000 0.312 58 V C -0.616 175.331 176.094 -0.244 0.000 1.061 58 V CA -0.749 61.468 62.300 -0.138 0.000 0.931 58 V CB 1.814 33.545 31.823 -0.153 0.000 1.010 58 V HN 0.631 nan 8.190 nan 0.000 0.433 59 K N 2.030 122.202 120.400 -0.380 0.000 2.375 59 K HA 0.604 4.932 4.320 0.013 0.000 0.249 59 K C -1.293 174.793 176.600 -0.857 0.000 0.942 59 K CA -0.699 55.293 56.287 -0.492 0.000 0.806 59 K CB 2.119 34.438 32.500 -0.303 0.000 1.227 59 K HN 0.774 nan 8.250 nan 0.000 0.430 60 H N 1.907 120.657 119.070 -0.533 0.000 2.658 60 H HA 0.318 4.881 4.556 0.012 0.000 0.337 60 H C -0.936 174.037 175.328 -0.591 0.000 1.009 60 H CA -0.478 55.325 56.048 -0.408 0.000 1.231 60 H CB 1.104 30.756 29.762 -0.183 0.000 1.508 60 H HN 0.453 nan 8.280 nan 0.000 0.517 61 Y N 1.028 121.377 120.300 0.081 0.000 2.364 61 Y HA 0.227 4.785 4.550 0.013 0.000 0.340 61 Y C 0.566 176.508 175.900 0.070 0.000 0.975 61 Y CA -0.843 57.282 58.100 0.042 0.000 1.089 61 Y CB 1.992 40.431 38.460 -0.036 0.000 1.192 61 Y HN 0.381 nan 8.280 nan 0.000 0.454 62 K N 3.951 124.462 120.400 0.186 0.000 2.297 62 K HA 0.447 4.775 4.320 0.013 0.000 0.286 62 K C -0.989 175.696 176.600 0.142 0.000 1.053 62 K CA -0.175 56.198 56.287 0.143 0.000 0.940 62 K CB 0.423 32.977 32.500 0.090 0.000 1.019 62 K HN 0.679 nan 8.250 nan 0.000 0.475 63 I N 6.287 126.960 120.570 0.172 0.000 2.297 63 I HA 0.220 4.397 4.170 0.013 0.000 0.291 63 I C 0.157 176.323 176.117 0.082 0.000 1.033 63 I CA -0.820 60.587 61.300 0.178 0.000 1.253 63 I CB 0.793 38.991 38.000 0.331 0.000 1.396 63 I HN 0.425 nan 8.210 nan 0.000 0.476 64 R N 4.826 125.214 120.500 -0.186 0.000 2.500 64 R HA 0.517 4.864 4.340 0.013 0.000 0.277 64 R C -0.434 175.636 176.300 -0.383 0.000 1.026 64 R CA -1.046 54.842 56.100 -0.353 0.000 1.058 64 R CB 1.066 31.009 30.300 -0.596 0.000 1.078 64 R HN 0.343 nan 8.270 nan 0.000 0.509 65 K N 2.255 122.482 120.400 -0.289 0.000 2.507 65 K HA 0.368 4.696 4.320 0.013 0.000 0.252 65 K C -0.976 175.456 176.600 -0.280 0.000 0.943 65 K CA -0.337 55.703 56.287 -0.411 0.000 0.808 65 K CB 0.803 33.047 32.500 -0.428 0.000 1.142 65 K HN 0.512 nan 8.250 nan 0.000 0.426 66 L N 2.950 124.043 121.223 -0.216 0.000 2.421 66 L HA 0.346 4.693 4.340 0.013 0.000 0.263 66 L C 0.423 177.226 176.870 -0.111 0.000 1.122 66 L CA -0.585 54.206 54.840 -0.082 0.000 0.804 66 L CB 0.847 42.918 42.059 0.020 0.000 1.150 66 L HN 0.715 nan 8.230 nan 0.000 0.457 67 D N -0.882 119.483 120.400 -0.059 0.000 2.347 67 D HA -0.069 4.579 4.640 0.013 0.000 0.213 67 D C 1.746 178.025 176.300 -0.034 0.000 0.985 67 D CA 0.584 54.555 54.000 -0.048 0.000 0.879 67 D CB 0.250 41.032 40.800 -0.029 0.000 0.919 67 D HN 0.457 nan 8.370 nan 0.000 0.526 68 S N -0.971 114.713 115.700 -0.026 0.000 2.555 68 S HA 0.192 4.669 4.470 0.013 0.000 0.230 68 S C 1.887 176.479 174.600 -0.013 0.000 0.978 68 S CA 0.581 58.774 58.200 -0.012 0.000 0.934 68 S CB 0.344 63.543 63.200 -0.002 0.000 0.766 68 S HN 0.421 nan 8.310 nan 0.000 0.533 69 G N 0.948 109.719 108.800 -0.047 0.000 2.313 69 G HA2 -0.146 3.822 3.960 0.013 0.000 0.215 69 G HA3 -0.146 3.822 3.960 0.013 0.000 0.215 69 G C 0.350 175.206 174.900 -0.073 0.000 1.023 69 G CA -0.357 44.712 45.100 -0.051 0.000 0.626 69 G HN 0.880 nan 8.290 nan 0.000 0.503 70 G N -0.031 108.763 108.800 -0.010 0.000 2.539 70 G HA2 0.557 4.525 3.960 0.013 0.000 0.258 70 G HA3 0.557 4.525 3.960 0.013 0.000 0.258 70 G C -0.550 174.360 174.900 0.017 0.000 1.202 70 G CA -0.325 44.836 45.100 0.101 0.000 0.851 70 G HN 0.329 nan 8.290 nan 0.000 0.556 71 F N 0.140 120.225 119.950 0.224 0.000 2.492 71 F HA 0.670 5.204 4.527 0.010 0.000 0.327 71 F C -0.104 175.889 175.800 0.321 0.000 1.079 71 F CA -0.387 57.727 58.000 0.190 0.000 0.967 71 F CB 2.243 41.377 39.000 0.223 0.000 1.169 71 F HN 0.651 nan 8.300 nan 0.000 0.472 72 Y N -0.342 120.195 120.300 0.394 0.000 2.687 72 Y HA 0.536 5.093 4.550 0.011 0.000 0.338 72 Y C -0.976 175.075 175.900 0.250 0.000 1.189 72 Y CA -1.485 56.808 58.100 0.322 0.000 1.097 72 Y CB 0.367 38.915 38.460 0.147 0.000 1.342 72 Y HN 0.432 nan 8.280 nan 0.000 0.461 73 I N 0.452 121.278 120.570 0.426 0.000 2.729 73 I HA 0.063 4.241 4.170 0.013 0.000 0.256 73 I C 0.690 177.043 176.117 0.394 0.000 1.115 73 I CA 0.936 62.396 61.300 0.268 0.000 1.446 73 I CB 0.601 38.641 38.000 0.067 0.000 1.176 73 I HN 0.750 nan 8.210 nan 0.000 0.446 74 T N -0.274 114.507 114.554 0.380 0.000 2.779 74 T HA 0.171 4.529 4.350 0.013 0.000 0.280 74 T C 1.162 175.846 174.700 -0.026 0.000 0.987 74 T CA -0.244 61.983 62.100 0.212 0.000 0.966 74 T CB 1.301 70.233 68.868 0.107 0.000 0.933 74 T HN 0.274 nan 8.240 nan 0.000 0.442 75 S N 5.217 120.671 115.700 -0.411 0.000 2.440 75 S HA -0.119 4.359 4.470 0.013 0.000 0.238 75 S C 1.872 176.155 174.600 -0.528 0.000 1.010 75 S CA 0.388 57.963 58.200 -1.042 0.000 0.972 75 S CB -0.262 62.483 63.200 -0.758 0.000 0.774 75 S HN 0.704 nan 8.310 nan 0.000 0.501 76 R N 1.437 121.770 120.500 -0.279 0.000 2.148 76 R HA 0.065 4.413 4.340 0.013 0.000 0.227 76 R C 0.269 176.429 176.300 -0.233 0.000 1.103 76 R CA 0.977 56.955 56.100 -0.202 0.000 0.983 76 R CB -1.073 29.157 30.300 -0.117 0.000 0.874 76 R HN 0.459 nan 8.270 nan 0.000 0.451 77 T N 2.361 116.771 114.554 -0.240 0.000 3.060 77 T HA 0.312 4.670 4.350 0.013 0.000 0.367 77 T C -0.064 174.322 174.700 -0.523 0.000 1.229 77 T CA -0.422 61.453 62.100 -0.373 0.000 1.104 77 T CB 1.424 70.148 68.868 -0.239 0.000 1.083 77 T HN 0.038 nan 8.240 nan 0.000 0.524 78 Q N 1.860 121.271 119.800 -0.647 0.000 2.204 78 Q HA 0.770 5.118 4.340 0.013 0.000 0.254 78 Q C -1.040 174.342 176.000 -1.029 0.000 0.981 78 Q CA -0.823 54.660 55.803 -0.533 0.000 0.897 78 Q CB 1.750 30.377 28.738 -0.185 0.000 1.273 78 Q HN 0.511 nan 8.270 nan 0.000 0.464 79 F N -0.413 119.613 119.950 0.127 0.000 2.626 79 F HA 0.307 4.840 4.527 0.009 0.000 0.311 79 F C 0.768 176.700 175.800 0.219 0.000 1.088 79 F CA -1.011 57.052 58.000 0.105 0.000 0.949 79 F CB 1.207 40.244 39.000 0.062 0.000 1.322 79 F HN 0.379 nan 8.300 nan 0.000 0.461 80 N N 0.434 119.344 118.700 0.351 0.000 2.521 80 N HA 0.021 4.769 4.740 0.013 0.000 0.188 80 N C -0.393 175.330 175.510 0.355 0.000 1.146 80 N CA 0.501 53.732 53.050 0.302 0.000 0.893 80 N CB 0.197 38.794 38.487 0.182 0.000 0.975 80 N HN 0.620 nan 8.380 nan 0.000 0.451 81 S N -1.718 114.135 115.700 0.255 0.000 2.595 81 S HA 0.211 4.689 4.470 0.013 0.000 0.270 81 S C 0.326 174.591 174.600 -0.558 0.000 1.145 81 S CA -0.770 57.316 58.200 -0.190 0.000 0.825 81 S CB 0.765 63.932 63.200 -0.056 0.000 1.107 81 S HN -0.142 nan 8.310 nan 0.000 0.461 82 L N 1.517 122.130 121.223 -1.018 0.000 2.017 82 L HA 0.054 4.401 4.340 0.013 0.000 0.208 82 L C 2.587 179.290 176.870 -0.278 0.000 1.073 82 L CA 2.170 56.614 54.840 -0.660 0.000 0.745 82 L CB -1.554 40.188 42.059 -0.528 0.000 0.894 82 L HN 0.906 nan 8.230 nan 0.000 0.432 83 Q N -0.783 118.966 119.800 -0.086 0.000 2.112 83 Q HA -0.255 4.093 4.340 0.013 0.000 0.206 83 Q C 2.265 178.210 176.000 -0.092 0.000 0.987 83 Q CA 2.078 57.921 55.803 0.067 0.000 0.858 83 Q CB -0.334 28.487 28.738 0.138 0.000 0.905 83 Q HN 0.583 nan 8.270 nan 0.000 0.420 84 Q N -0.177 119.549 119.800 -0.123 0.000 2.119 84 Q HA -0.101 4.247 4.340 0.013 0.000 0.201 84 Q C 2.107 177.810 176.000 -0.496 0.000 0.972 84 Q CA 0.985 56.694 55.803 -0.156 0.000 0.847 84 Q CB -0.165 28.580 28.738 0.013 0.000 0.903 84 Q HN 0.416 nan 8.270 nan 0.000 0.433 85 L N 0.018 120.844 121.223 -0.663 0.000 1.994 85 L HA -0.193 4.154 4.340 0.013 0.000 0.208 85 L C 2.178 178.730 176.870 -0.530 0.000 1.071 85 L CA 1.046 55.255 54.840 -1.051 0.000 0.745 85 L CB -0.260 41.562 42.059 -0.394 0.000 0.892 85 L HN 0.032 nan 8.230 nan 0.000 0.431 86 V N 0.482 120.141 119.914 -0.426 0.000 2.287 86 V HA -0.356 3.771 4.120 0.013 0.000 0.248 86 V C 2.860 178.731 176.094 -0.372 0.000 1.053 86 V CA 1.890 63.903 62.300 -0.480 0.000 1.027 86 V CB -1.164 30.174 31.823 -0.808 0.000 0.646 86 V HN 0.647 nan 8.190 nan 0.000 0.447 87 A N -1.090 121.561 122.820 -0.280 0.000 1.908 87 A HA -0.302 4.026 4.320 0.013 0.000 0.218 87 A C 2.158 179.640 177.584 -0.169 0.000 1.181 87 A CA 2.278 54.209 52.037 -0.176 0.000 0.627 87 A CB -0.832 18.114 19.000 -0.090 0.000 0.818 87 A HN 0.688 nan 8.150 nan 0.000 0.445 88 Y N -1.015 119.061 120.300 -0.374 0.000 2.145 88 Y HA -0.258 4.298 4.550 0.011 0.000 0.286 88 Y C 2.016 177.736 175.900 -0.300 0.000 1.145 88 Y CA 2.030 59.922 58.100 -0.346 0.000 1.148 88 Y CB -0.420 37.646 38.460 -0.657 0.000 0.981 88 Y HN 0.390 nan 8.280 nan 0.000 0.507 89 Y N -0.746 119.485 120.300 -0.115 0.000 2.616 89 Y HA -0.092 4.466 4.550 0.013 0.000 0.296 89 Y C 2.378 178.105 175.900 -0.287 0.000 1.154 89 Y CA 0.835 58.822 58.100 -0.189 0.000 1.325 89 Y CB -0.029 38.313 38.460 -0.196 0.000 1.007 89 Y HN 0.073 nan 8.280 nan 0.000 0.542 90 S N -0.724 114.851 115.700 -0.208 0.000 2.527 90 S HA -0.051 4.426 4.470 0.013 0.000 0.222 90 S C 1.689 176.165 174.600 -0.207 0.000 0.985 90 S CA 0.739 58.809 58.200 -0.216 0.000 0.921 90 S CB 0.054 63.133 63.200 -0.202 0.000 0.772 90 S HN 0.254 nan 8.310 nan 0.000 0.529 91 K N 0.270 120.502 120.400 -0.280 0.000 2.399 91 K HA 0.206 4.534 4.320 0.013 0.000 0.196 91 K C -0.147 176.080 176.600 -0.622 0.000 1.103 91 K CA 0.360 56.389 56.287 -0.430 0.000 0.986 91 K CB 0.514 32.710 32.500 -0.506 0.000 0.952 91 K HN 0.335 nan 8.250 nan 0.000 0.541 92 H N -1.395 117.414 119.070 -0.434 0.000 2.589 92 H HA 0.348 4.911 4.556 0.011 0.000 0.351 92 H C 0.082 175.314 175.328 -0.161 0.000 1.074 92 H CA -0.162 55.673 56.048 -0.355 0.000 1.203 92 H CB 2.286 31.701 29.762 -0.578 0.000 1.558 92 H HN 0.039 nan 8.280 nan 0.000 0.522 93 A N 2.688 125.498 122.820 -0.017 0.000 1.874 93 A HA -0.103 4.225 4.320 0.013 0.000 0.214 93 A C 0.722 178.352 177.584 0.077 0.000 1.189 93 A CA 1.395 53.418 52.037 -0.022 0.000 0.615 93 A CB -0.125 18.819 19.000 -0.094 0.000 0.830 93 A HN 0.916 nan 8.150 nan 0.000 0.443 94 D N -2.279 118.184 120.400 0.106 0.000 3.927 94 D HA -0.214 4.434 4.640 0.013 0.000 0.142 94 D C 1.213 177.557 176.300 0.073 0.000 0.830 94 D CA 2.352 56.437 54.000 0.141 0.000 1.091 94 D CB -1.484 39.503 40.800 0.311 0.000 0.495 94 D HN 0.523 nan 8.370 nan 0.000 0.489 95 G N 0.074 108.908 108.800 0.056 0.000 3.042 95 G HA2 0.364 4.332 3.960 0.013 0.000 0.212 95 G HA3 0.364 4.332 3.960 0.013 0.000 0.212 95 G C 0.687 175.545 174.900 -0.071 0.000 1.166 95 G CA -0.056 45.049 45.100 0.009 0.000 0.767 95 G HN 0.319 nan 8.290 nan 0.000 0.546 96 L N 0.710 121.817 121.223 -0.194 0.000 2.453 96 L HA 0.092 4.439 4.340 0.013 0.000 0.261 96 L C 2.340 179.180 176.870 -0.050 0.000 1.179 96 L CA -0.824 53.804 54.840 -0.354 0.000 0.813 96 L CB 0.984 42.744 42.059 -0.499 0.000 1.110 96 L HN 0.283 nan 8.230 nan 0.000 0.466 97 C N -0.989 118.371 119.300 0.100 0.000 2.419 97 C HA 0.004 4.472 4.460 0.013 0.000 0.283 97 C C 0.853 175.953 174.990 0.183 0.000 1.373 97 C CA 0.155 59.269 59.018 0.159 0.000 1.781 97 C CB -1.304 26.557 27.740 0.201 0.000 1.886 97 C HN 0.860 nan 8.230 nan 0.000 0.520 98 H N 0.232 119.304 119.070 0.005 0.000 2.984 98 H HA 0.279 4.843 4.556 0.012 0.000 0.298 98 H C -0.882 174.424 175.328 -0.036 0.000 1.378 98 H CA -0.433 55.614 56.048 -0.000 0.000 1.241 98 H CB 1.194 30.972 29.762 0.027 0.000 1.894 98 H HN 0.477 nan 8.280 nan 0.000 0.511 99 R N 3.274 123.622 120.500 -0.254 0.000 2.643 99 R HA 0.289 4.636 4.340 0.013 0.000 0.270 99 R C -0.433 175.887 176.300 0.034 0.000 1.061 99 R CA -0.531 55.498 56.100 -0.119 0.000 1.107 99 R CB 0.519 30.695 30.300 -0.207 0.000 0.999 99 R HN 0.302 nan 8.270 nan 0.000 0.460 100 L N 3.580 124.726 121.223 -0.129 0.000 2.477 100 L HA 0.034 4.382 4.340 0.013 0.000 0.272 100 L C 1.377 178.216 176.870 -0.053 0.000 1.157 100 L CA 0.054 54.736 54.840 -0.264 0.000 0.889 100 L CB 0.900 42.408 42.059 -0.918 0.000 1.158 100 L HN 1.028 nan 8.230 nan 0.000 0.473 101 T N -2.059 112.586 114.554 0.151 0.000 3.114 101 T HA 0.059 4.417 4.350 0.013 0.000 0.240 101 T C 0.753 175.598 174.700 0.242 0.000 0.983 101 T CA 0.407 62.608 62.100 0.167 0.000 1.151 101 T CB 0.579 69.535 68.868 0.146 0.000 0.974 101 T HN 0.532 nan 8.240 nan 0.000 0.442 102 T N 1.700 116.436 114.554 0.303 0.000 2.916 102 T HA 0.577 4.934 4.350 0.013 0.000 0.298 102 T C -0.816 173.936 174.700 0.086 0.000 1.031 102 T CA -0.655 61.573 62.100 0.213 0.000 0.993 102 T CB 1.742 70.671 68.868 0.101 0.000 1.045 102 T HN 0.176 nan 8.240 nan 0.000 0.454 103 V N 4.263 124.150 119.914 -0.046 0.000 2.540 103 V HA 0.104 4.231 4.120 0.013 0.000 0.297 103 V C 1.535 177.540 176.094 -0.149 0.000 1.024 103 V CA -0.529 61.577 62.300 -0.324 0.000 1.105 103 V CB 0.056 31.862 31.823 -0.029 0.000 0.938 103 V HN 1.156 nan 8.190 nan 0.000 0.482 104 C N 9.302 128.465 119.300 -0.229 0.000 2.517 104 C HA 0.168 4.636 4.460 0.013 0.000 0.403 104 C C -1.528 173.519 174.990 0.095 0.000 1.467 104 C CA -1.090 57.862 59.018 -0.109 0.000 1.542 104 C CB -0.517 27.046 27.740 -0.295 0.000 2.482 104 C HN 0.771 nan 8.230 nan 0.000 0.610 105 P HA 0.220 nan 4.420 nan 0.000 0.272 105 P C 0.105 177.495 177.300 0.150 0.000 1.223 105 P CA 0.101 63.256 63.100 0.093 0.000 0.784 105 P CB 0.499 32.224 31.700 0.042 0.000 0.923 106 T N 0.000 114.632 114.554 0.130 0.000 3.816 106 T HA 0.000 4.358 4.350 0.013 0.000 0.228 106 T CA 0.000 62.175 62.100 0.125 0.000 1.349 106 T CB 0.000 68.882 68.868 0.023 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658