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 3jrb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFEQRVNSDV LTVSTVNSQD QVTQKPLRDS VKQALKNYFA QLNGQDVNDL DATA SEQUENCE YELVLAEVEQ PLLDMVMQYT RGNQTRAALM MGINRGTLRK KLKKYGMN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.144 55.300 -0.260 0.000 0.988 1 M CB 0.000 32.485 32.600 -0.191 0.000 1.302 2 F N 1.375 121.324 119.950 -0.000 0.000 2.404 2 F HA 0.336 4.782 4.527 -0.136 0.000 0.358 2 F C 0.541 176.340 175.800 -0.001 0.000 1.120 2 F CA -0.798 57.202 58.000 -0.001 0.000 1.144 2 F CB 0.682 39.682 39.000 -0.001 0.000 1.133 2 F HN 0.351 nan 8.300 nan 0.000 0.495 3 E N 2.444 122.756 120.200 0.188 0.000 2.383 3 E HA 0.030 4.297 4.350 -0.137 0.000 0.264 3 E C -0.333 176.320 176.600 0.088 0.000 1.050 3 E CA -0.540 55.921 56.400 0.101 0.000 0.896 3 E CB 0.999 30.739 29.700 0.066 0.000 0.982 3 E HN 0.584 nan 8.360 nan 0.000 0.424 4 Q N 2.157 121.994 119.800 0.060 0.000 2.352 4 Q HA 0.105 4.363 4.340 -0.137 0.000 0.260 4 Q C -0.601 175.415 176.000 0.026 0.000 0.976 4 Q CA -0.086 55.744 55.803 0.045 0.000 0.881 4 Q CB 0.767 29.525 28.738 0.034 0.000 1.235 4 Q HN 0.352 nan 8.270 nan 0.000 0.419 5 R N 3.263 123.772 120.500 0.015 0.000 2.473 5 R HA 0.361 4.619 4.340 -0.137 0.000 0.303 5 R C -1.285 175.014 176.300 -0.001 0.000 1.002 5 R CA -0.526 55.575 56.100 0.002 0.000 0.884 5 R CB 1.087 31.382 30.300 -0.010 0.000 1.173 5 R HN 0.492 nan 8.270 nan 0.000 0.464 6 V N 3.142 123.055 119.914 -0.000 0.000 3.264 6 V HA 0.076 4.114 4.120 -0.137 0.000 0.304 6 V C 1.051 177.141 176.094 -0.007 0.000 1.086 6 V CA -0.608 61.691 62.300 -0.001 0.000 1.090 6 V CB 1.184 33.008 31.823 0.001 0.000 1.112 6 V HN 0.805 nan 8.190 nan 0.000 0.472 7 N N 0.805 119.501 118.700 -0.007 0.000 2.300 7 N HA -0.092 4.566 4.740 -0.137 0.000 0.179 7 N C 1.924 177.426 175.510 -0.013 0.000 1.016 7 N CA 1.272 54.315 53.050 -0.011 0.000 0.876 7 N CB -0.440 38.041 38.487 -0.009 0.000 0.979 7 N HN 0.721 nan 8.380 nan 0.000 0.432 8 S N 1.105 116.800 115.700 -0.009 0.000 2.393 8 S HA -0.218 4.170 4.470 -0.137 0.000 0.234 8 S C 1.337 175.929 174.600 -0.013 0.000 1.064 8 S CA 1.837 60.032 58.200 -0.009 0.000 1.088 8 S CB -0.347 62.850 63.200 -0.005 0.000 0.939 8 S HN 0.329 nan 8.310 nan 0.000 0.448 9 D N -0.292 120.100 120.400 -0.012 0.000 2.349 9 D HA 0.200 4.758 4.640 -0.137 0.000 0.214 9 D C 1.319 177.607 176.300 -0.020 0.000 1.063 9 D CA -0.041 53.950 54.000 -0.014 0.000 0.847 9 D CB 0.231 41.025 40.800 -0.010 0.000 0.933 9 D HN 0.181 nan 8.370 nan 0.000 0.513 10 V N -0.190 119.710 119.914 -0.023 0.000 3.041 10 V HA 0.172 4.210 4.120 -0.137 0.000 0.260 10 V C 0.342 176.415 176.094 -0.036 0.000 1.105 10 V CA 0.806 63.088 62.300 -0.031 0.000 1.125 10 V CB 0.004 31.808 31.823 -0.032 0.000 0.730 10 V HN 0.121 nan 8.190 nan 0.000 0.479 11 L N 1.541 122.744 121.223 -0.033 0.000 2.427 11 L HA 0.445 4.703 4.340 -0.137 0.000 0.264 11 L C -0.249 176.601 176.870 -0.033 0.000 0.989 11 L CA -0.121 54.696 54.840 -0.038 0.000 0.865 11 L CB 1.694 43.729 42.059 -0.041 0.000 1.209 11 L HN 0.257 nan 8.230 nan 0.000 0.430 12 T N -0.166 114.369 114.554 -0.032 0.000 2.916 12 T HA 0.803 5.071 4.350 -0.137 0.000 0.292 12 T C -0.654 174.030 174.700 -0.027 0.000 1.064 12 T CA -0.821 61.263 62.100 -0.027 0.000 1.011 12 T CB 2.587 71.441 68.868 -0.022 0.000 1.152 12 T HN 0.059 nan 8.240 nan 0.000 0.510 13 V N 2.020 121.920 119.914 -0.023 0.000 2.567 13 V HA 0.420 4.458 4.120 -0.137 0.000 0.298 13 V C -0.041 176.043 176.094 -0.018 0.000 1.047 13 V CA -0.945 61.341 62.300 -0.023 0.000 0.880 13 V CB 1.898 33.706 31.823 -0.025 0.000 1.009 13 V HN 1.163 nan 8.190 nan 0.000 0.429 14 S N 3.166 118.856 115.700 -0.017 0.000 2.562 14 S HA 0.495 4.883 4.470 -0.137 0.000 0.281 14 S C 0.292 174.886 174.600 -0.012 0.000 1.333 14 S CA -0.062 58.130 58.200 -0.013 0.000 1.052 14 S CB 1.221 64.414 63.200 -0.013 0.000 0.884 14 S HN 1.001 nan 8.310 nan 0.000 0.506 15 T N 0.102 114.650 114.554 -0.009 0.000 2.900 15 T HA 0.525 4.793 4.350 -0.137 0.000 0.303 15 T C -0.797 173.900 174.700 -0.006 0.000 1.142 15 T CA -0.722 61.373 62.100 -0.008 0.000 1.007 15 T CB 1.035 69.899 68.868 -0.007 0.000 1.156 15 T HN 0.311 nan 8.240 nan 0.000 0.490 16 V N 4.702 124.613 119.914 -0.005 0.000 2.686 16 V HA 0.523 4.561 4.120 -0.137 0.000 0.295 16 V C 0.510 176.603 176.094 -0.002 0.000 1.057 16 V CA -0.552 61.746 62.300 -0.003 0.000 1.012 16 V CB 1.351 33.172 31.823 -0.003 0.000 1.006 16 V HN 1.041 nan 8.190 nan 0.000 0.477 17 N N 2.124 120.823 118.700 -0.002 0.000 2.906 17 N HA 0.271 4.929 4.740 -0.137 0.000 0.327 17 N C 0.812 176.322 175.510 -0.000 0.000 1.344 17 N CA -0.209 52.841 53.050 -0.001 0.000 0.823 17 N CB 1.160 39.647 38.487 -0.001 0.000 1.351 17 N HN 0.308 nan 8.380 nan 0.000 0.604 18 S N -0.822 114.879 115.700 0.000 0.000 2.400 18 S HA -0.137 4.251 4.470 -0.137 0.000 0.232 18 S C 0.330 174.930 174.600 0.001 0.000 1.025 18 S CA 1.295 59.496 58.200 0.001 0.000 0.993 18 S CB -0.327 62.874 63.200 0.001 0.000 0.808 18 S HN 0.633 nan 8.310 nan 0.000 0.478 19 Q N 1.543 121.343 119.800 0.000 0.000 2.735 19 Q HA 0.283 4.541 4.340 -0.137 0.000 0.380 19 Q C -0.701 175.299 176.000 -0.000 0.000 1.060 19 Q CA -0.188 55.615 55.803 0.000 0.000 1.025 19 Q CB -0.567 28.172 28.738 0.000 0.000 1.350 19 Q HN 0.153 nan 8.270 nan 0.000 0.424 20 D N 1.408 121.808 120.400 -0.000 0.000 2.916 20 D HA -0.231 4.327 4.640 -0.137 0.000 0.209 20 D C -0.456 175.843 176.300 -0.001 0.000 1.255 20 D CA 1.063 55.063 54.000 -0.001 0.000 0.627 20 D CB -0.015 40.785 40.800 -0.001 0.000 0.959 20 D HN 0.332 nan 8.370 nan 0.000 0.393 21 Q N -0.569 119.230 119.800 -0.001 0.000 2.337 21 Q HA 0.414 4.672 4.340 -0.137 0.000 0.266 21 Q C -0.832 175.166 176.000 -0.002 0.000 1.023 21 Q CA -0.776 55.026 55.803 -0.001 0.000 0.829 21 Q CB 1.991 30.729 28.738 -0.001 0.000 1.306 21 Q HN -0.026 nan 8.270 nan 0.000 0.449 22 V N 4.434 124.347 119.914 -0.003 0.000 2.338 22 V HA 0.303 4.340 4.120 -0.137 0.000 0.255 22 V C 0.344 176.436 176.094 -0.004 0.000 1.082 22 V CA -0.199 62.099 62.300 -0.004 0.000 0.951 22 V CB -0.190 31.631 31.823 -0.004 0.000 1.102 22 V HN 0.961 nan 8.190 nan 0.000 0.489 23 T N 2.111 116.662 114.554 -0.004 0.000 2.880 23 T HA 0.503 4.771 4.350 -0.137 0.000 0.279 23 T C -0.209 174.487 174.700 -0.006 0.000 0.990 23 T CA -0.800 61.297 62.100 -0.004 0.000 0.938 23 T CB 1.703 70.569 68.868 -0.003 0.000 1.206 23 T HN 0.406 nan 8.240 nan 0.000 0.573 24 Q N 0.723 120.519 119.800 -0.007 0.000 3.244 24 Q HA 0.327 4.585 4.340 -0.137 0.000 0.249 24 Q C -1.137 174.857 176.000 -0.010 0.000 0.951 24 Q CA -0.213 55.584 55.803 -0.010 0.000 0.740 24 Q CB 1.462 30.194 28.738 -0.010 0.000 1.334 24 Q HN 0.612 nan 8.270 nan 0.000 0.448 25 K N 1.797 122.191 120.400 -0.011 0.000 2.118 25 K HA 0.437 4.675 4.320 -0.137 0.000 0.267 25 K C -2.261 174.331 176.600 -0.014 0.000 0.991 25 K CA -1.746 54.534 56.287 -0.010 0.000 0.916 25 K CB 0.717 33.212 32.500 -0.008 0.000 1.041 25 K HN 0.143 nan 8.250 nan 0.000 0.455 26 P HA -0.129 nan 4.420 nan 0.000 0.266 26 P C 0.546 177.834 177.300 -0.020 0.000 1.193 26 P CA 0.018 63.108 63.100 -0.016 0.000 0.770 26 P CB 0.525 32.218 31.700 -0.013 0.000 0.836 27 L N 4.171 125.379 121.223 -0.026 0.000 2.021 27 L HA -0.242 4.016 4.340 -0.137 0.000 0.215 27 L C 2.709 179.561 176.870 -0.029 0.000 1.074 27 L CA 1.914 56.736 54.840 -0.031 0.000 0.760 27 L CB -0.805 41.231 42.059 -0.038 0.000 0.889 27 L HN 0.339 nan 8.230 nan 0.000 0.433 28 R N -0.465 120.021 120.500 -0.024 0.000 2.265 28 R HA -0.293 3.964 4.340 -0.137 0.000 0.256 28 R C 1.877 178.166 176.300 -0.018 0.000 1.120 28 R CA 2.221 58.309 56.100 -0.019 0.000 0.956 28 R CB -0.927 29.367 30.300 -0.011 0.000 0.925 28 R HN 0.516 nan 8.270 nan 0.000 0.448 29 D N -0.452 119.939 120.400 -0.014 0.000 2.144 29 D HA -0.057 4.501 4.640 -0.137 0.000 0.200 29 D C 1.968 178.258 176.300 -0.017 0.000 0.978 29 D CA 1.163 55.157 54.000 -0.010 0.000 0.833 29 D CB -0.239 40.556 40.800 -0.007 0.000 0.961 29 D HN 0.159 nan 8.370 nan 0.000 0.470 30 S N 0.491 116.176 115.700 -0.024 0.000 2.351 30 S HA -0.140 4.248 4.470 -0.137 0.000 0.220 30 S C 2.432 177.007 174.600 -0.042 0.000 1.035 30 S CA 1.095 59.276 58.200 -0.031 0.000 1.031 30 S CB -0.576 62.602 63.200 -0.036 0.000 0.928 30 S HN 0.098 nan 8.310 nan 0.000 0.433 31 V N 2.315 122.199 119.914 -0.049 0.000 2.370 31 V HA -0.269 3.769 4.120 -0.137 0.000 0.252 31 V C 2.388 178.448 176.094 -0.056 0.000 1.068 31 V CA 1.994 64.256 62.300 -0.064 0.000 1.061 31 V CB -0.714 31.071 31.823 -0.063 0.000 0.656 31 V HN 0.410 nan 8.190 nan 0.000 0.455 32 K N -0.182 120.201 120.400 -0.030 0.000 1.973 32 K HA -0.251 3.987 4.320 -0.137 0.000 0.212 32 K C 2.409 179.002 176.600 -0.011 0.000 1.047 32 K CA 1.993 58.275 56.287 -0.009 0.000 0.937 32 K CB -0.256 32.248 32.500 0.006 0.000 0.721 32 K HN 0.471 nan 8.250 nan 0.000 0.440 33 Q N -0.211 119.583 119.800 -0.010 0.000 2.226 33 Q HA -0.153 4.105 4.340 -0.137 0.000 0.204 33 Q C 1.781 177.767 176.000 -0.023 0.000 0.975 33 Q CA 1.266 57.065 55.803 -0.006 0.000 0.866 33 Q CB -0.067 28.668 28.738 -0.004 0.000 0.915 33 Q HN 0.436 nan 8.270 nan 0.000 0.440 34 A N 0.600 123.392 122.820 -0.046 0.000 1.877 34 A HA -0.175 4.063 4.320 -0.137 0.000 0.216 34 A C 1.961 179.483 177.584 -0.103 0.000 1.186 34 A CA 1.231 53.229 52.037 -0.066 0.000 0.620 34 A CB -0.614 18.336 19.000 -0.083 0.000 0.822 34 A HN 0.430 nan 8.150 nan 0.000 0.443 35 L N -0.537 120.586 121.223 -0.168 0.000 2.156 35 L HA -0.123 4.135 4.340 -0.137 0.000 0.208 35 L C 2.606 179.243 176.870 -0.387 0.000 1.095 35 L CA 1.334 55.957 54.840 -0.362 0.000 0.770 35 L CB -0.360 41.490 42.059 -0.349 0.000 0.914 35 L HN 0.375 nan 8.230 nan 0.000 0.439 36 K N 1.166 121.518 120.400 -0.081 0.000 2.009 36 K HA -0.262 3.976 4.320 -0.137 0.000 0.210 36 K C 1.728 178.369 176.600 0.070 0.000 1.049 36 K CA 2.307 58.650 56.287 0.092 0.000 0.929 36 K CB -0.362 32.192 32.500 0.090 0.000 0.714 36 K HN 0.320 nan 8.250 nan 0.000 0.440 37 N N -0.659 118.051 118.700 0.017 0.000 2.244 37 N HA -0.197 4.461 4.740 -0.137 0.000 0.183 37 N C 1.948 177.469 175.510 0.017 0.000 1.016 37 N CA 0.924 53.988 53.050 0.023 0.000 0.866 37 N CB -0.227 38.268 38.487 0.013 0.000 0.980 37 N HN 0.306 nan 8.380 nan 0.000 0.430 38 Y N -0.253 119.944 120.300 -0.172 0.000 2.224 38 Y HA -0.148 4.321 4.550 -0.134 0.000 0.289 38 Y C 1.118 176.954 175.900 -0.107 0.000 1.146 38 Y CA 1.464 59.447 58.100 -0.195 0.000 1.182 38 Y CB -0.192 38.068 38.460 -0.332 0.000 0.983 38 Y HN 0.044 nan 8.280 nan 0.000 0.524 39 F N -0.020 119.965 119.950 0.058 0.000 2.128 39 F HA -0.028 4.417 4.527 -0.136 0.000 0.295 39 F C 2.641 178.399 175.800 -0.070 0.000 1.100 39 F CA 0.804 58.787 58.000 -0.028 0.000 1.260 39 F CB -1.570 37.463 39.000 0.054 0.000 1.009 39 F HN 0.128 nan 8.300 nan 0.000 0.476 40 A N -0.254 122.661 122.820 0.158 0.000 1.859 40 A HA -0.313 3.925 4.320 -0.137 0.000 0.218 40 A C 2.030 179.622 177.584 0.013 0.000 1.209 40 A CA 2.240 54.321 52.037 0.073 0.000 0.639 40 A CB -1.158 17.876 19.000 0.056 0.000 0.835 40 A HN 0.356 nan 8.150 nan 0.000 0.450 41 Q N -1.157 118.630 119.800 -0.022 0.000 2.466 41 Q HA 0.244 4.502 4.340 -0.137 0.000 0.210 41 Q C 0.243 176.187 176.000 -0.093 0.000 0.961 41 Q CA -0.033 55.742 55.803 -0.046 0.000 0.953 41 Q CB -0.413 28.302 28.738 -0.039 0.000 1.011 41 Q HN 0.597 nan 8.270 nan 0.000 0.516 42 L N -0.116 121.029 121.223 -0.130 0.000 2.421 42 L HA 0.435 4.692 4.340 -0.137 0.000 0.263 42 L C -0.950 175.885 176.870 -0.058 0.000 1.122 42 L CA 0.145 54.898 54.840 -0.145 0.000 0.804 42 L CB 1.200 43.117 42.059 -0.237 0.000 1.150 42 L HN 0.162 nan 8.230 nan 0.000 0.457 43 N N 1.891 120.563 118.700 -0.047 0.000 2.839 43 N HA 0.410 5.068 4.740 -0.137 0.000 0.258 43 N C -0.012 175.488 175.510 -0.018 0.000 1.150 43 N CA 0.265 53.301 53.050 -0.023 0.000 0.957 43 N CB 1.048 39.525 38.487 -0.017 0.000 1.560 43 N HN 1.064 nan 8.380 nan 0.000 0.588 44 G N 1.553 110.347 108.800 -0.011 0.000 2.225 44 G HA2 -0.291 3.587 3.960 -0.137 0.000 0.254 44 G HA3 -0.291 3.587 3.960 -0.137 0.000 0.254 44 G C 0.075 174.977 174.900 0.002 0.000 0.988 44 G CA -0.027 45.069 45.100 -0.005 0.000 0.625 44 G HN 0.515 nan 8.290 nan 0.000 0.527 45 Q N 0.867 120.668 119.800 0.001 0.000 2.364 45 Q HA 0.459 4.717 4.340 -0.137 0.000 0.267 45 Q C 0.175 176.193 176.000 0.031 0.000 0.999 45 Q CA 0.203 56.013 55.803 0.011 0.000 0.886 45 Q CB 0.706 29.445 28.738 0.002 0.000 1.243 45 Q HN 0.415 nan 8.270 nan 0.000 0.415 46 D N 1.148 121.568 120.400 0.033 0.000 2.389 46 D HA 0.089 4.646 4.640 -0.137 0.000 0.263 46 D C -1.192 175.148 176.300 0.068 0.000 1.255 46 D CA 0.124 54.150 54.000 0.044 0.000 0.914 46 D CB 0.400 41.221 40.800 0.035 0.000 1.116 46 D HN 0.151 nan 8.370 nan 0.000 0.502 47 V N 5.391 125.359 119.914 0.091 0.000 2.266 47 V HA 0.195 4.233 4.120 -0.137 0.000 0.271 47 V C 0.419 176.582 176.094 0.115 0.000 1.032 47 V CA -0.742 61.640 62.300 0.136 0.000 0.806 47 V CB 0.641 32.590 31.823 0.209 0.000 1.052 47 V HN 0.658 nan 8.190 nan 0.000 0.449 48 N N 1.640 120.395 118.700 0.092 0.000 2.230 48 N HA 0.037 4.695 4.740 -0.137 0.000 0.202 48 N C 0.440 175.994 175.510 0.073 0.000 1.119 48 N CA 0.091 53.184 53.050 0.072 0.000 0.851 48 N CB 0.395 38.913 38.487 0.052 0.000 0.990 48 N HN 0.692 nan 8.380 nan 0.000 0.497 49 D N -0.803 119.650 120.400 0.087 0.000 2.740 49 D HA 0.005 4.563 4.640 -0.137 0.000 0.305 49 D C 0.753 177.101 176.300 0.080 0.000 1.583 49 D CA -0.386 53.663 54.000 0.081 0.000 0.790 49 D CB -0.455 40.385 40.800 0.065 0.000 1.187 49 D HN 0.032 nan 8.370 nan 0.000 0.447 50 L N 0.426 121.703 121.223 0.090 0.000 2.131 50 L HA -0.070 4.188 4.340 -0.137 0.000 0.210 50 L C 2.020 178.902 176.870 0.020 0.000 1.092 50 L CA 1.509 56.367 54.840 0.029 0.000 0.759 50 L CB -0.736 41.366 42.059 0.072 0.000 0.903 50 L HN 0.156 nan 8.230 nan 0.000 0.435 51 Y N 0.413 120.701 120.300 -0.020 0.000 2.089 51 Y HA -0.293 4.172 4.550 -0.141 0.000 0.282 51 Y C 2.678 178.564 175.900 -0.023 0.000 1.139 51 Y CA 2.192 60.280 58.100 -0.020 0.000 1.123 51 Y CB -0.223 38.235 38.460 -0.002 0.000 0.980 51 Y HN 0.360 nan 8.280 nan 0.000 0.493 52 E N 0.256 120.535 120.200 0.131 0.000 2.058 52 E HA -0.246 4.021 4.350 -0.137 0.000 0.194 52 E C 2.082 178.661 176.600 -0.035 0.000 0.997 52 E CA 1.566 57.998 56.400 0.054 0.000 0.801 52 E CB -0.762 28.994 29.700 0.093 0.000 0.746 52 E HN 0.446 nan 8.360 nan 0.000 0.450 53 L N -0.046 121.151 121.223 -0.044 0.000 1.990 53 L HA -0.172 4.086 4.340 -0.137 0.000 0.213 53 L C 2.294 179.085 176.870 -0.133 0.000 1.072 53 L CA 1.755 56.548 54.840 -0.079 0.000 0.755 53 L CB -1.024 40.970 42.059 -0.109 0.000 0.889 53 L HN 0.168 nan 8.230 nan 0.000 0.432 54 V N -0.476 119.318 119.914 -0.200 0.000 2.231 54 V HA -0.331 3.707 4.120 -0.137 0.000 0.248 54 V C 2.590 178.560 176.094 -0.207 0.000 1.054 54 V CA 2.059 64.223 62.300 -0.228 0.000 1.015 54 V CB -0.728 30.925 31.823 -0.284 0.000 0.638 54 V HN 0.547 nan 8.190 nan 0.000 0.444 55 L N 0.650 121.719 121.223 -0.257 0.000 1.956 55 L HA -0.185 4.073 4.340 -0.137 0.000 0.216 55 L C 2.433 179.260 176.870 -0.073 0.000 1.073 55 L CA 2.551 57.269 54.840 -0.204 0.000 0.762 55 L CB -0.854 41.076 42.059 -0.215 0.000 0.889 55 L HN 0.268 nan 8.230 nan 0.000 0.433 56 A N -1.504 121.321 122.820 0.008 0.000 2.194 56 A HA -0.247 3.991 4.320 -0.137 0.000 0.220 56 A C 2.098 179.673 177.584 -0.015 0.000 1.162 56 A CA 1.790 53.897 52.037 0.116 0.000 0.674 56 A CB -0.655 18.457 19.000 0.186 0.000 0.789 56 A HN 0.595 nan 8.150 nan 0.000 0.470 57 E N -1.218 118.938 120.200 -0.075 0.000 2.318 57 E HA 0.059 4.326 4.350 -0.137 0.000 0.193 57 E C 1.554 178.078 176.600 -0.128 0.000 0.998 57 E CA 0.861 57.200 56.400 -0.101 0.000 0.859 57 E CB 0.129 29.766 29.700 -0.105 0.000 0.812 57 E HN 0.262 nan 8.360 nan 0.000 0.492 58 V N -0.088 119.747 119.914 -0.132 0.000 2.922 58 V HA 0.025 4.063 4.120 -0.137 0.000 0.242 58 V C 1.752 177.762 176.094 -0.141 0.000 1.094 58 V CA 0.753 62.976 62.300 -0.128 0.000 1.106 58 V CB 0.051 31.803 31.823 -0.119 0.000 0.799 58 V HN 0.168 nan 8.190 nan 0.000 0.474 59 E N 0.081 120.191 120.200 -0.150 0.000 2.031 59 E HA -0.296 3.972 4.350 -0.137 0.000 0.193 59 E C 2.129 178.523 176.600 -0.344 0.000 0.994 59 E CA 1.592 57.890 56.400 -0.170 0.000 0.800 59 E CB -0.074 29.599 29.700 -0.046 0.000 0.752 59 E HN 0.548 nan 8.360 nan 0.000 0.447 60 Q N 0.066 119.513 119.800 -0.590 0.000 1.991 60 Q HA -0.213 4.044 4.340 -0.137 0.000 0.213 60 Q C -0.829 174.975 176.000 -0.326 0.000 1.022 60 Q CA 3.102 58.506 55.803 -0.665 0.000 0.877 60 Q CB -0.740 27.699 28.738 -0.499 0.000 0.970 60 Q HN 0.193 nan 8.270 nan 0.000 0.414 61 P HA -0.164 nan 4.420 nan 0.000 0.215 61 P C 1.232 178.466 177.300 -0.109 0.000 1.157 61 P CA 0.796 63.816 63.100 -0.134 0.000 0.863 61 P CB -0.177 31.457 31.700 -0.111 0.000 0.787 62 L N -0.580 120.576 121.223 -0.112 0.000 2.034 62 L HA -0.217 4.041 4.340 -0.137 0.000 0.217 62 L C 2.213 179.042 176.870 -0.068 0.000 1.077 62 L CA 1.938 56.727 54.840 -0.085 0.000 0.769 62 L CB -1.598 40.413 42.059 -0.080 0.000 0.890 62 L HN -0.103 nan 8.230 nan 0.000 0.435 63 L N -1.340 119.833 121.223 -0.084 0.000 2.023 63 L HA -0.167 4.091 4.340 -0.137 0.000 0.205 63 L C 2.402 179.249 176.870 -0.039 0.000 1.073 63 L CA 1.386 56.196 54.840 -0.050 0.000 0.745 63 L CB -0.968 41.059 42.059 -0.054 0.000 0.900 63 L HN 0.261 nan 8.230 nan 0.000 0.435 64 D N 0.242 120.601 120.400 -0.068 0.000 2.157 64 D HA -0.275 4.283 4.640 -0.137 0.000 0.191 64 D C 2.132 178.420 176.300 -0.021 0.000 1.004 64 D CA 1.912 55.885 54.000 -0.046 0.000 0.854 64 D CB 0.063 40.823 40.800 -0.067 0.000 0.936 64 D HN 0.087 nan 8.370 nan 0.000 0.446 65 M N -0.710 118.873 119.600 -0.028 0.000 2.193 65 M HA -0.033 4.365 4.480 -0.137 0.000 0.265 65 M C 2.121 178.435 176.300 0.023 0.000 1.071 65 M CA 0.625 55.919 55.300 -0.011 0.000 1.140 65 M CB -0.160 32.416 32.600 -0.041 0.000 1.369 65 M HN -0.107 nan 8.290 nan 0.000 0.423 66 V N 0.089 120.011 119.914 0.013 0.000 2.295 66 V HA -0.305 3.732 4.120 -0.137 0.000 0.246 66 V C 2.447 178.608 176.094 0.112 0.000 1.049 66 V CA 1.427 63.763 62.300 0.060 0.000 1.024 66 V CB -0.650 31.192 31.823 0.031 0.000 0.648 66 V HN 0.437 nan 8.190 nan 0.000 0.447 67 M N -0.547 119.090 119.600 0.062 0.000 2.108 67 M HA -0.241 4.157 4.480 -0.137 0.000 0.261 67 M C 2.223 178.555 176.300 0.053 0.000 1.066 67 M CA 1.739 57.070 55.300 0.051 0.000 1.107 67 M CB -1.394 31.223 32.600 0.029 0.000 1.356 67 M HN 0.460 nan 8.290 nan 0.000 0.406 68 Q N -0.829 119.006 119.800 0.058 0.000 2.124 68 Q HA -0.232 4.026 4.340 -0.137 0.000 0.202 68 Q C 1.954 178.005 176.000 0.085 0.000 0.977 68 Q CA 1.527 57.363 55.803 0.055 0.000 0.850 68 Q CB -0.208 28.558 28.738 0.047 0.000 0.901 68 Q HN 0.590 nan 8.270 nan 0.000 0.429 69 Y N 0.173 120.465 120.300 -0.014 0.000 2.561 69 Y HA -0.020 4.446 4.550 -0.141 0.000 0.291 69 Y C 1.575 177.468 175.900 -0.011 0.000 1.141 69 Y CA 1.514 59.606 58.100 -0.013 0.000 1.303 69 Y CB 0.259 38.710 38.460 -0.015 0.000 1.015 69 Y HN 0.155 nan 8.280 nan 0.000 0.547 70 T N -2.456 112.072 114.554 -0.043 0.000 3.174 70 T HA 0.225 4.493 4.350 -0.137 0.000 0.269 70 T C 0.367 175.017 174.700 -0.082 0.000 1.017 70 T CA -0.447 61.578 62.100 -0.126 0.000 0.899 70 T CB -0.469 68.389 68.868 -0.017 0.000 1.077 70 T HN 0.296 nan 8.240 nan 0.000 0.552 71 R N 0.869 121.330 120.500 -0.064 0.000 3.184 71 R HA -0.190 4.068 4.340 -0.137 0.000 0.242 71 R C 1.391 177.678 176.300 -0.023 0.000 0.907 71 R CA 0.746 56.823 56.100 -0.038 0.000 0.618 71 R CB -1.974 28.295 30.300 -0.052 0.000 1.016 71 R HN 0.925 nan 8.270 nan 0.000 0.469 72 G N -0.963 107.832 108.800 -0.008 0.000 2.213 72 G HA2 -0.350 3.528 3.960 -0.137 0.000 0.236 72 G HA3 -0.350 3.528 3.960 -0.137 0.000 0.236 72 G C -0.079 174.821 174.900 0.000 0.000 0.991 72 G CA 0.002 45.102 45.100 -0.001 0.000 0.629 72 G HN 0.497 nan 8.290 nan 0.000 0.517 73 N N 1.436 120.132 118.700 -0.006 0.000 2.399 73 N HA 0.298 4.956 4.740 -0.137 0.000 0.259 73 N C 1.573 177.088 175.510 0.008 0.000 1.160 73 N CA 0.310 53.357 53.050 -0.004 0.000 0.946 73 N CB 0.557 39.034 38.487 -0.017 0.000 1.156 73 N HN 0.624 nan 8.380 nan 0.000 0.489 74 Q N 1.842 121.648 119.800 0.011 0.000 1.990 74 Q HA -0.110 4.148 4.340 -0.137 0.000 0.200 74 Q C 1.230 177.241 176.000 0.018 0.000 0.980 74 Q CA 1.780 57.593 55.803 0.017 0.000 0.832 74 Q CB -0.236 28.512 28.738 0.016 0.000 0.897 74 Q HN 0.616 nan 8.270 nan 0.000 0.427 75 T N 1.211 115.772 114.554 0.012 0.000 2.760 75 T HA -0.192 4.076 4.350 -0.137 0.000 0.269 75 T C 1.729 176.439 174.700 0.015 0.000 1.047 75 T CA 1.279 63.386 62.100 0.012 0.000 1.139 75 T CB -0.109 68.763 68.868 0.007 0.000 0.855 75 T HN 0.218 nan 8.240 nan 0.000 0.471 76 R N 0.832 121.342 120.500 0.017 0.000 2.052 76 R HA 0.164 4.422 4.340 -0.137 0.000 0.226 76 R C 2.953 179.277 176.300 0.041 0.000 1.145 76 R CA 1.247 57.362 56.100 0.026 0.000 0.952 76 R CB -1.045 29.266 30.300 0.019 0.000 0.847 76 R HN 0.415 nan 8.270 nan 0.000 0.431 77 A N 1.844 124.692 122.820 0.047 0.000 1.903 77 A HA -0.239 3.999 4.320 -0.137 0.000 0.219 77 A C 2.456 180.064 177.584 0.039 0.000 1.191 77 A CA 2.388 54.459 52.037 0.056 0.000 0.638 77 A CB -0.820 18.210 19.000 0.051 0.000 0.823 77 A HN 0.437 nan 8.150 nan 0.000 0.451 78 A N -0.787 122.052 122.820 0.031 0.000 1.883 78 A HA -0.099 4.139 4.320 -0.137 0.000 0.217 78 A C 2.273 179.871 177.584 0.023 0.000 1.186 78 A CA 1.640 53.692 52.037 0.025 0.000 0.624 78 A CB -0.617 18.395 19.000 0.021 0.000 0.822 78 A HN 0.594 nan 8.150 nan 0.000 0.444 79 L N -1.244 119.993 121.223 0.024 0.000 2.056 79 L HA -0.134 4.124 4.340 -0.137 0.000 0.207 79 L C 2.714 179.598 176.870 0.024 0.000 1.078 79 L CA 1.810 56.663 54.840 0.021 0.000 0.749 79 L CB -0.182 41.889 42.059 0.020 0.000 0.901 79 L HN 0.636 nan 8.230 nan 0.000 0.433 80 M N -0.767 118.853 119.600 0.034 0.000 2.132 80 M HA -0.252 4.146 4.480 -0.137 0.000 0.263 80 M C 2.062 178.373 176.300 0.018 0.000 1.065 80 M CA 1.838 57.160 55.300 0.036 0.000 1.122 80 M CB -0.013 32.628 32.600 0.068 0.000 1.365 80 M HN 0.203 nan 8.290 nan 0.000 0.411 81 M N 0.133 119.743 119.600 0.018 0.000 2.630 81 M HA 0.087 4.485 4.480 -0.137 0.000 0.254 81 M C 0.853 177.157 176.300 0.008 0.000 1.092 81 M CA 0.821 56.125 55.300 0.008 0.000 1.087 81 M CB -0.382 32.225 32.600 0.011 0.000 1.453 81 M HN 0.629 nan 8.290 nan 0.000 0.509 82 G N 3.197 112.004 108.800 0.011 0.000 2.350 82 G HA2 -0.234 3.644 3.960 -0.137 0.000 0.298 82 G HA3 -0.234 3.644 3.960 -0.137 0.000 0.298 82 G C -0.167 174.740 174.900 0.013 0.000 1.037 82 G CA 0.520 45.627 45.100 0.011 0.000 1.074 82 G HN 0.687 nan 8.290 nan 0.000 0.511 83 I N -3.578 117.001 120.570 0.015 0.000 2.827 83 I HA 0.504 4.592 4.170 -0.137 0.000 0.298 83 I C -0.067 176.060 176.117 0.017 0.000 1.235 83 I CA -1.474 59.836 61.300 0.017 0.000 1.021 83 I CB 1.838 39.851 38.000 0.021 0.000 1.259 83 I HN 0.069 nan 8.210 nan 0.000 0.427 84 N N 3.696 122.405 118.700 0.016 0.000 2.353 84 N HA -0.039 4.619 4.740 -0.137 0.000 0.248 84 N C 0.888 176.407 175.510 0.016 0.000 1.240 84 N CA 0.309 53.368 53.050 0.015 0.000 0.862 84 N CB 1.083 39.577 38.487 0.013 0.000 1.086 84 N HN 0.788 nan 8.380 nan 0.000 0.453 85 R N 2.929 123.438 120.500 0.014 0.000 2.096 85 R HA -0.102 4.156 4.340 -0.137 0.000 0.235 85 R C 1.937 178.246 176.300 0.015 0.000 1.127 85 R CA 1.810 57.919 56.100 0.015 0.000 0.968 85 R CB -0.547 29.760 30.300 0.013 0.000 0.861 85 R HN 0.777 nan 8.270 nan 0.000 0.440 86 G N -0.211 108.597 108.800 0.013 0.000 2.459 86 G HA2 -0.323 3.555 3.960 -0.137 0.000 0.217 86 G HA3 -0.323 3.555 3.960 -0.137 0.000 0.217 86 G C 1.414 176.322 174.900 0.014 0.000 1.183 86 G CA 1.400 46.507 45.100 0.012 0.000 0.776 86 G HN 0.536 nan 8.290 nan 0.000 0.552 87 T N -0.264 114.300 114.554 0.016 0.000 3.007 87 T HA -0.014 4.254 4.350 -0.137 0.000 0.270 87 T C 2.200 176.916 174.700 0.028 0.000 1.107 87 T CA 1.118 63.230 62.100 0.020 0.000 1.118 87 T CB -0.101 68.780 68.868 0.022 0.000 0.889 87 T HN 0.095 nan 8.240 nan 0.000 0.506 88 L N 1.317 122.557 121.223 0.028 0.000 2.044 88 L HA 0.178 4.436 4.340 -0.137 0.000 0.205 88 L C 2.631 179.524 176.870 0.037 0.000 1.075 88 L CA 1.421 56.282 54.840 0.036 0.000 0.747 88 L CB -0.640 41.438 42.059 0.031 0.000 0.903 88 L HN 0.090 nan 8.230 nan 0.000 0.435 89 R N -0.356 120.160 120.500 0.027 0.000 2.081 89 R HA -0.177 4.081 4.340 -0.137 0.000 0.235 89 R C 2.309 178.622 176.300 0.021 0.000 1.131 89 R CA 1.454 57.569 56.100 0.024 0.000 0.960 89 R CB -0.455 29.854 30.300 0.016 0.000 0.856 89 R HN 0.371 nan 8.270 nan 0.000 0.436 90 K N 1.675 122.085 120.400 0.016 0.000 2.015 90 K HA -0.233 4.005 4.320 -0.137 0.000 0.216 90 K C 1.846 178.447 176.600 0.003 0.000 1.052 90 K CA 1.812 58.101 56.287 0.004 0.000 0.937 90 K CB -0.026 32.476 32.500 0.003 0.000 0.719 90 K HN 0.066 nan 8.250 nan 0.000 0.446 91 K N 0.500 120.921 120.400 0.035 0.000 2.063 91 K HA -0.136 4.102 4.320 -0.137 0.000 0.208 91 K C 2.299 178.978 176.600 0.132 0.000 1.048 91 K CA 1.490 57.825 56.287 0.080 0.000 0.928 91 K CB -0.183 32.404 32.500 0.144 0.000 0.713 91 K HN 0.162 nan 8.250 nan 0.000 0.442 92 L N 1.123 122.413 121.223 0.111 0.000 1.943 92 L HA -0.250 4.008 4.340 -0.137 0.000 0.215 92 L C 2.566 179.484 176.870 0.080 0.000 1.074 92 L CA 1.529 56.441 54.840 0.120 0.000 0.759 92 L CB -0.543 41.559 42.059 0.071 0.000 0.888 92 L HN 0.146 nan 8.230 nan 0.000 0.433 93 K N 0.564 120.980 120.400 0.028 0.000 2.127 93 K HA -0.333 3.905 4.320 -0.137 0.000 0.212 93 K C 2.180 178.749 176.600 -0.051 0.000 1.050 93 K CA 2.265 58.550 56.287 -0.004 0.000 0.929 93 K CB -0.160 32.332 32.500 -0.013 0.000 0.715 93 K HN 0.149 nan 8.250 nan 0.000 0.457 94 K N -0.588 119.737 120.400 -0.126 0.000 2.103 94 K HA -0.193 4.044 4.320 -0.137 0.000 0.207 94 K C 0.865 177.235 176.600 -0.382 0.000 1.048 94 K CA 1.755 57.850 56.287 -0.319 0.000 0.930 94 K CB -0.064 32.107 32.500 -0.549 0.000 0.716 94 K HN 0.277 nan 8.250 nan 0.000 0.444 95 Y N -0.229 120.069 120.300 -0.002 0.000 2.555 95 Y HA 0.270 4.821 4.550 0.002 0.000 0.259 95 Y C 1.183 177.082 175.900 -0.003 0.000 1.179 95 Y CA 0.050 58.148 58.100 -0.004 0.000 1.230 95 Y CB 0.827 39.283 38.460 -0.006 0.000 1.146 95 Y HN 0.379 nan 8.280 nan 0.000 0.526 96 G N 0.873 109.729 108.800 0.094 0.000 2.559 96 G HA2 -0.392 3.485 3.960 -0.137 0.000 0.282 96 G HA3 -0.392 3.485 3.960 -0.137 0.000 0.282 96 G C 0.860 175.806 174.900 0.077 0.000 1.177 96 G CA 0.275 45.417 45.100 0.070 0.000 0.960 96 G HN 0.211 nan 8.290 nan 0.000 0.540 97 M N -0.309 119.332 119.600 0.067 0.000 2.843 97 M HA -0.219 4.179 4.480 -0.137 0.000 0.171 97 M C 0.606 176.930 176.300 0.041 0.000 0.656 97 M CA 1.430 56.762 55.300 0.054 0.000 0.629 97 M CB -2.140 30.502 32.600 0.069 0.000 2.287 97 M HN 0.597 nan 8.290 nan 0.000 0.348 98 N N 0.000 118.721 118.700 0.035 0.000 1.763 98 N HA 0.000 4.658 4.740 -0.137 0.000 0.220 98 N CA 0.000 53.065 53.050 0.025 0.000 0.885 98 N CB 0.000 38.498 38.487 0.019 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667