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 2r5p_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VSIKVGGQIK EALLDTGADD TVIEEIALPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGKK AIGTVLVGPT PVNIIGRNML TQLGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.107 63.100 0.011 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 Q N 0.861 120.670 119.800 0.016 0.000 2.307 2 Q HA 0.658 4.999 4.340 0.001 0.000 0.262 2 Q C -0.995 175.017 176.000 0.021 0.000 0.961 2 Q CA -0.669 55.144 55.803 0.017 0.000 0.882 2 Q CB 1.000 29.750 28.738 0.021 0.000 1.264 2 Q HN 0.385 nan 8.270 nan 0.000 0.446 3 I N 3.619 124.196 120.570 0.012 0.000 2.406 3 I HA 0.285 4.456 4.170 0.001 0.000 0.290 3 I C 0.511 176.623 176.117 -0.008 0.000 0.999 3 I CA -0.834 60.473 61.300 0.011 0.000 1.124 3 I CB 1.824 39.827 38.000 0.005 0.000 1.289 3 I HN 0.666 nan 8.210 nan 0.000 0.441 4 T N 3.465 118.024 114.554 0.007 0.000 2.788 4 T HA 0.457 4.808 4.350 0.001 0.000 0.287 4 T C 0.434 175.055 174.700 -0.131 0.000 1.007 4 T CA -0.540 61.520 62.100 -0.068 0.000 1.005 4 T CB 1.241 70.150 68.868 0.067 0.000 1.012 4 T HN 0.507 nan 8.240 nan 0.000 0.530 5 L N -0.049 120.971 121.223 -0.338 0.000 2.965 5 L HA 0.327 4.668 4.340 0.001 0.000 0.254 5 L C 1.163 177.881 176.870 -0.254 0.000 1.220 5 L CA -0.598 54.084 54.840 -0.263 0.000 1.023 5 L CB -0.259 41.637 42.059 -0.270 0.000 1.355 5 L HN 0.771 nan 8.230 nan 0.000 0.545 6 W N 1.777 123.074 121.300 -0.004 0.000 2.363 6 W HA -0.106 4.555 4.660 0.001 0.000 0.296 6 W C 1.357 177.872 176.519 -0.007 0.000 1.212 6 W CA 0.484 57.826 57.345 -0.005 0.000 1.260 6 W CB 0.109 29.567 29.460 -0.003 0.000 1.131 6 W HN 0.117 nan 8.180 nan 0.000 0.530 7 K N -0.154 120.360 120.400 0.190 0.000 2.346 7 K HA 0.543 4.864 4.320 0.001 0.000 0.238 7 K C -0.274 176.354 176.600 0.047 0.000 1.039 7 K CA -1.052 55.298 56.287 0.105 0.000 0.861 7 K CB 0.898 33.458 32.500 0.099 0.000 1.278 7 K HN -0.276 nan 8.250 nan 0.000 0.460 8 R N 1.409 121.926 120.500 0.029 0.000 2.538 8 R HA 0.039 4.379 4.340 0.001 0.000 0.282 8 R C -1.854 174.451 176.300 0.008 0.000 1.009 8 R CA -1.032 55.073 56.100 0.009 0.000 1.063 8 R CB -0.092 30.211 30.300 0.006 0.000 0.945 8 R HN 0.489 nan 8.270 nan 0.000 0.414 9 P HA 0.045 nan 4.420 nan 0.000 0.237 9 P C -0.650 176.650 177.300 -0.001 0.000 1.788 9 P CA 0.232 63.330 63.100 -0.003 0.000 1.061 9 P CB 0.072 31.763 31.700 -0.015 0.000 1.967 10 L N 2.566 123.791 121.223 0.004 0.000 2.375 10 L HA 0.547 4.887 4.340 0.001 0.000 0.271 10 L C 0.914 177.786 176.870 0.003 0.000 1.107 10 L CA -0.778 54.063 54.840 0.002 0.000 0.806 10 L CB 1.412 43.473 42.059 0.003 0.000 1.146 10 L HN 0.103 nan 8.230 nan 0.000 0.447 11 V N -1.324 118.591 119.914 0.000 0.000 3.159 11 V HA 0.565 4.686 4.120 0.001 0.000 0.308 11 V C -0.332 175.761 176.094 -0.002 0.000 1.190 11 V CA -0.752 61.548 62.300 0.001 0.000 1.037 11 V CB 1.875 33.698 31.823 0.000 0.000 1.060 11 V HN 0.652 nan 8.190 nan 0.000 0.437 12 S N 2.462 118.161 115.700 -0.002 0.000 2.537 12 S HA 0.793 5.264 4.470 0.001 0.000 0.275 12 S C -0.146 174.451 174.600 -0.005 0.000 1.272 12 S CA -0.298 57.900 58.200 -0.004 0.000 1.050 12 S CB 0.590 63.788 63.200 -0.003 0.000 0.961 12 S HN 1.086 nan 8.310 nan 0.000 0.496 13 I N -0.156 120.409 120.570 -0.008 0.000 2.828 13 I HA 0.686 4.856 4.170 0.001 0.000 0.302 13 I C -0.901 175.209 176.117 -0.012 0.000 1.101 13 I CA -1.067 60.228 61.300 -0.009 0.000 1.031 13 I CB 2.006 40.000 38.000 -0.011 0.000 1.231 13 I HN 0.360 nan 8.210 nan 0.000 0.427 14 K N 4.084 124.477 120.400 -0.012 0.000 2.307 14 K HA 0.764 5.084 4.320 0.001 0.000 0.263 14 K C -1.789 174.800 176.600 -0.018 0.000 0.973 14 K CA -0.708 55.570 56.287 -0.014 0.000 0.846 14 K CB 2.031 34.524 32.500 -0.011 0.000 1.100 14 K HN 0.648 nan 8.250 nan 0.000 0.438 15 V N 2.873 122.772 119.914 -0.026 0.000 3.000 15 V HA 0.510 4.631 4.120 0.001 0.000 0.300 15 V C -0.070 175.996 176.094 -0.047 0.000 1.251 15 V CA 0.495 62.774 62.300 -0.035 0.000 0.972 15 V CB 1.609 33.409 31.823 -0.038 0.000 1.065 15 V HN 0.980 nan 8.190 nan 0.000 0.431 16 G N 3.962 112.729 108.800 -0.055 0.000 2.305 16 G HA2 0.053 4.014 3.960 0.001 0.000 0.287 16 G HA3 0.053 4.014 3.960 0.001 0.000 0.287 16 G C 1.644 176.516 174.900 -0.046 0.000 1.036 16 G CA 1.304 46.364 45.100 -0.066 0.000 0.887 16 G HN 2.755 nan 8.290 nan 0.000 0.505 17 G N -2.019 106.762 108.800 -0.032 0.000 2.196 17 G HA2 -0.304 3.656 3.960 0.001 0.000 0.268 17 G HA3 -0.304 3.656 3.960 0.001 0.000 0.268 17 G C 0.398 175.284 174.900 -0.023 0.000 0.975 17 G CA 1.528 46.614 45.100 -0.024 0.000 0.648 17 G HN 1.171 nan 8.290 nan 0.000 0.538 18 Q N -0.680 119.102 119.800 -0.029 0.000 2.248 18 Q HA 0.751 5.091 4.340 0.001 0.000 0.263 18 Q C 0.073 176.059 176.000 -0.023 0.000 1.007 18 Q CA -0.853 54.934 55.803 -0.027 0.000 0.877 18 Q CB 1.885 30.604 28.738 -0.033 0.000 1.315 18 Q HN 0.369 nan 8.270 nan 0.000 0.454 19 I N 1.281 121.839 120.570 -0.019 0.000 2.392 19 I HA 0.408 4.579 4.170 0.001 0.000 0.295 19 I C -0.260 175.847 176.117 -0.017 0.000 0.985 19 I CA -0.402 60.888 61.300 -0.016 0.000 1.221 19 I CB 1.168 39.160 38.000 -0.012 0.000 1.366 19 I HN 0.400 nan 8.210 nan 0.000 0.467 20 K N 4.007 124.397 120.400 -0.017 0.000 2.522 20 K HA 0.396 4.717 4.320 0.001 0.000 0.275 20 K C -1.275 175.317 176.600 -0.013 0.000 1.006 20 K CA -0.891 55.386 56.287 -0.017 0.000 0.890 20 K CB 2.703 35.190 32.500 -0.022 0.000 1.475 20 K HN 0.490 nan 8.250 nan 0.000 0.441 21 E N 0.835 121.027 120.200 -0.012 0.000 2.175 21 E HA 0.582 4.933 4.350 0.001 0.000 0.278 21 E C -1.589 175.005 176.600 -0.011 0.000 0.969 21 E CA -0.524 55.870 56.400 -0.009 0.000 0.796 21 E CB 1.426 31.122 29.700 -0.007 0.000 1.104 21 E HN 0.613 nan 8.360 nan 0.000 0.395 22 A N 3.792 126.607 122.820 -0.009 0.000 2.566 22 A HA 0.571 4.892 4.320 0.001 0.000 0.292 22 A C -1.866 175.713 177.584 -0.009 0.000 1.112 22 A CA -0.774 51.257 52.037 -0.010 0.000 0.707 22 A CB 1.384 20.377 19.000 -0.011 0.000 1.302 22 A HN 0.547 nan 8.150 nan 0.000 0.409 23 L N 0.978 122.195 121.223 -0.010 0.000 2.296 23 L HA 0.575 4.915 4.340 0.001 0.000 0.286 23 L C -0.848 176.015 176.870 -0.012 0.000 1.023 23 L CA -0.341 54.492 54.840 -0.011 0.000 0.812 23 L CB 1.017 43.068 42.059 -0.013 0.000 1.223 23 L HN 0.587 nan 8.230 nan 0.000 0.421 24 L N 5.004 126.220 121.223 -0.011 0.000 2.407 24 L HA 0.267 4.607 4.340 0.001 0.000 0.282 24 L C -0.413 176.447 176.870 -0.016 0.000 1.110 24 L CA 0.028 54.861 54.840 -0.012 0.000 0.863 24 L CB 0.146 42.199 42.059 -0.010 0.000 1.207 24 L HN 0.575 nan 8.230 nan 0.000 0.454 25 D N 2.107 122.497 120.400 -0.016 0.000 2.446 25 D HA 0.105 4.745 4.640 0.001 0.000 0.251 25 D C 1.237 177.525 176.300 -0.019 0.000 1.137 25 D CA -0.346 53.642 54.000 -0.021 0.000 0.890 25 D CB 1.481 42.268 40.800 -0.022 0.000 1.071 25 D HN 0.582 nan 8.370 nan 0.000 0.528 26 T N -0.183 114.359 114.554 -0.021 0.000 2.915 26 T HA -0.033 4.318 4.350 0.001 0.000 0.269 26 T C 1.766 176.454 174.700 -0.020 0.000 1.071 26 T CA 0.879 62.969 62.100 -0.018 0.000 1.132 26 T CB -0.029 68.828 68.868 -0.019 0.000 0.878 26 T HN 0.302 nan 8.240 nan 0.000 0.479 27 G N 0.844 109.628 108.800 -0.027 0.000 2.920 27 G HA2 0.462 4.422 3.960 0.001 0.000 0.208 27 G HA3 0.462 4.422 3.960 0.001 0.000 0.208 27 G C 0.476 175.359 174.900 -0.029 0.000 1.159 27 G CA 0.053 45.136 45.100 -0.029 0.000 0.784 27 G HN 0.839 nan 8.290 nan 0.000 0.535 28 A N 0.499 123.304 122.820 -0.025 0.000 2.260 28 A HA 0.513 4.834 4.320 0.001 0.000 0.308 28 A C 0.740 178.315 177.584 -0.015 0.000 1.254 28 A CA -0.488 51.535 52.037 -0.024 0.000 0.874 28 A CB 0.752 19.738 19.000 -0.023 0.000 1.153 28 A HN 0.072 nan 8.150 nan 0.000 0.527 29 D N 1.051 121.443 120.400 -0.014 0.000 2.149 29 D HA -0.051 4.590 4.640 0.001 0.000 0.201 29 D C 0.039 176.340 176.300 0.002 0.000 0.972 29 D CA 1.409 55.407 54.000 -0.004 0.000 0.835 29 D CB 0.238 41.038 40.800 -0.001 0.000 0.966 29 D HN 0.630 nan 8.370 nan 0.000 0.476 30 D N -0.217 120.183 120.400 0.000 0.000 2.449 30 D HA 0.272 4.913 4.640 0.001 0.000 0.250 30 D C -0.258 176.045 176.300 0.005 0.000 1.050 30 D CA -0.260 53.745 54.000 0.009 0.000 1.024 30 D CB 1.409 42.219 40.800 0.016 0.000 1.218 30 D HN -0.262 nan 8.370 nan 0.000 0.566 31 T N 0.485 115.047 114.554 0.013 0.000 2.758 31 T HA 0.428 4.779 4.350 0.001 0.000 0.285 31 T C -0.550 174.157 174.700 0.012 0.000 0.981 31 T CA -0.565 61.541 62.100 0.009 0.000 0.965 31 T CB 1.059 69.934 68.868 0.012 0.000 0.927 31 T HN 0.176 nan 8.240 nan 0.000 0.448 32 V N 5.982 125.898 119.914 0.002 0.000 2.638 32 V HA 0.727 4.848 4.120 0.001 0.000 0.306 32 V C -1.297 174.791 176.094 -0.009 0.000 1.052 32 V CA -0.812 61.489 62.300 0.002 0.000 0.885 32 V CB 1.176 32.999 31.823 -0.001 0.000 0.999 32 V HN 0.861 nan 8.190 nan 0.000 0.424 33 I N 5.560 126.122 120.570 -0.014 0.000 2.646 33 I HA 0.488 4.659 4.170 0.001 0.000 0.299 33 I C 0.348 176.445 176.117 -0.032 0.000 1.036 33 I CA -0.783 60.502 61.300 -0.026 0.000 1.074 33 I CB 2.183 40.161 38.000 -0.037 0.000 1.258 33 I HN 0.836 nan 8.210 nan 0.000 0.430 34 E N 4.475 124.655 120.200 -0.033 0.000 2.428 34 E HA 0.036 4.386 4.350 0.001 0.000 0.257 34 E C -0.603 175.969 176.600 -0.048 0.000 1.197 34 E CA -0.619 55.760 56.400 -0.035 0.000 0.974 34 E CB 0.473 30.155 29.700 -0.030 0.000 0.976 34 E HN 0.314 nan 8.360 nan 0.000 0.463 35 E N 0.701 120.872 120.200 -0.049 0.000 2.820 35 E HA -0.024 4.326 4.350 0.001 0.000 0.251 35 E C -0.299 176.260 176.600 -0.069 0.000 0.944 35 E CA 0.911 57.275 56.400 -0.061 0.000 0.955 35 E CB 0.009 29.677 29.700 -0.052 0.000 0.904 35 E HN 0.465 nan 8.360 nan 0.000 0.513 36 I N 0.545 121.058 120.570 -0.096 0.000 2.841 36 I HA 0.383 4.554 4.170 0.001 0.000 0.298 36 I C -1.311 174.715 176.117 -0.152 0.000 1.304 36 I CA -0.751 60.484 61.300 -0.109 0.000 1.019 36 I CB 1.821 39.752 38.000 -0.115 0.000 1.282 36 I HN 0.423 nan 8.210 nan 0.000 0.432 37 A N 7.846 130.590 122.820 -0.127 0.000 2.347 37 A HA 0.653 4.974 4.320 0.001 0.000 0.287 37 A C -1.079 176.386 177.584 -0.198 0.000 1.199 37 A CA -0.158 51.801 52.037 -0.130 0.000 0.851 37 A CB 0.005 18.965 19.000 -0.067 0.000 1.118 37 A HN 0.617 nan 8.150 nan 0.000 0.525 38 L N 4.888 125.910 121.223 -0.334 0.000 2.365 38 L HA 0.514 4.855 4.340 0.001 0.000 0.273 38 L C -1.956 174.825 176.870 -0.148 0.000 1.000 38 L CA -1.926 52.657 54.840 -0.428 0.000 0.819 38 L CB 2.523 43.948 42.059 -1.056 0.000 1.284 38 L HN 0.592 nan 8.230 nan 0.000 0.418 39 P HA 0.455 nan 4.420 nan 0.000 0.276 39 P C -0.090 177.349 177.300 0.232 0.000 1.244 39 P CA 0.176 63.342 63.100 0.110 0.000 0.801 39 P CB 1.600 33.334 31.700 0.058 0.000 1.006 40 G N 0.134 109.064 108.800 0.216 0.000 2.655 40 G HA2 -0.125 3.836 3.960 0.001 0.000 0.680 40 G HA3 -0.125 3.836 3.960 0.001 0.000 0.680 40 G C -0.822 174.219 174.900 0.236 0.000 1.302 40 G CA -0.589 44.634 45.100 0.204 0.000 0.872 40 G HN 0.847 nan 8.290 nan 0.000 0.540 41 R N -0.304 120.259 120.500 0.106 0.000 2.528 41 R HA 0.665 5.005 4.340 0.001 0.000 0.271 41 R C 0.348 176.603 176.300 -0.075 0.000 1.056 41 R CA -0.383 55.705 56.100 -0.020 0.000 1.117 41 R CB 0.539 30.773 30.300 -0.110 0.000 1.085 41 R HN 0.935 nan 8.270 nan 0.000 0.530 42 W N 1.339 122.457 121.300 -0.303 0.000 2.975 42 W HA 0.523 5.183 4.660 0.000 0.000 0.342 42 W C -1.602 174.758 176.519 -0.264 0.000 1.168 42 W CA -1.120 55.927 57.345 -0.496 0.000 1.141 42 W CB 0.700 29.560 29.460 -1.000 0.000 1.445 42 W HN 0.374 nan 8.180 nan 0.000 0.560 43 K N 2.255 122.695 120.400 0.066 0.000 2.316 43 K HA 0.461 4.782 4.320 0.001 0.000 0.251 43 K C -2.447 174.323 176.600 0.283 0.000 0.934 43 K CA -1.728 54.574 56.287 0.026 0.000 0.802 43 K CB 2.783 35.278 32.500 -0.009 0.000 1.171 43 K HN 0.050 nan 8.250 nan 0.000 0.426 44 P HA 0.179 nan 4.420 nan 0.000 0.278 44 P C -1.318 176.071 177.300 0.148 0.000 1.238 44 P CA -0.334 62.939 63.100 0.289 0.000 0.794 44 P CB 1.159 33.014 31.700 0.257 0.000 0.955 45 K N 1.939 122.415 120.400 0.127 0.000 2.551 45 K HA 0.497 4.817 4.320 0.001 0.000 0.269 45 K C -1.157 175.505 176.600 0.104 0.000 0.949 45 K CA -0.756 55.590 56.287 0.099 0.000 0.849 45 K CB 1.642 34.197 32.500 0.091 0.000 1.411 45 K HN 0.334 nan 8.250 nan 0.000 0.432 46 M N 4.999 124.673 119.600 0.122 0.000 2.227 46 M HA 0.431 4.912 4.480 0.001 0.000 0.335 46 M C -0.313 176.145 176.300 0.264 0.000 1.053 46 M CA -0.712 54.702 55.300 0.190 0.000 0.973 46 M CB 0.805 33.504 32.600 0.166 0.000 1.623 46 M HN 0.556 nan 8.290 nan 0.000 0.434 47 I N -0.320 120.382 120.570 0.221 0.000 2.569 47 I HA 0.902 5.073 4.170 0.001 0.000 0.296 47 I C 0.098 176.096 176.117 -0.198 0.000 1.028 47 I CA -0.896 60.452 61.300 0.080 0.000 1.082 47 I CB 2.163 40.171 38.000 0.012 0.000 1.264 47 I HN 0.649 nan 8.210 nan 0.000 0.429 48 G N 3.102 111.513 108.800 -0.649 0.000 2.343 48 G HA2 0.647 4.607 3.960 0.001 0.000 0.319 48 G HA3 0.647 4.607 3.960 0.001 0.000 0.319 48 G C -0.255 174.302 174.900 -0.571 0.000 1.126 48 G CA -0.523 43.801 45.100 -1.293 0.000 0.889 48 G HN 1.031 nan 8.290 nan 0.000 0.457 49 G N 0.562 109.109 108.800 -0.421 0.000 2.887 49 G HA2 0.460 4.420 3.960 0.001 0.000 0.277 49 G HA3 0.460 4.420 3.960 0.001 0.000 0.277 49 G C 1.219 176.012 174.900 -0.178 0.000 1.346 49 G CA -0.443 44.524 45.100 -0.221 0.000 1.058 49 G HN 0.869 nan 8.290 nan 0.000 0.535 50 I N -2.247 118.259 120.570 -0.106 0.000 2.614 50 I HA 0.115 4.286 4.170 0.001 0.000 0.258 50 I C 1.884 177.969 176.117 -0.052 0.000 1.189 50 I CA 1.364 62.621 61.300 -0.071 0.000 1.462 50 I CB -0.110 37.861 38.000 -0.049 0.000 1.092 50 I HN 0.404 nan 8.210 nan 0.000 0.442 51 G N 0.573 109.341 108.800 -0.052 0.000 3.088 51 G HA2 0.533 4.494 3.960 0.001 0.000 0.217 51 G HA3 0.533 4.494 3.960 0.001 0.000 0.217 51 G C 0.616 175.514 174.900 -0.003 0.000 1.159 51 G CA 0.423 45.510 45.100 -0.022 0.000 0.760 51 G HN 0.819 nan 8.290 nan 0.000 0.550 52 G N -0.968 107.810 108.800 -0.036 0.000 2.315 52 G HA2 0.205 4.166 3.960 0.001 0.000 0.296 52 G HA3 0.205 4.166 3.960 0.001 0.000 0.296 52 G C -1.200 173.676 174.900 -0.040 0.000 1.289 52 G CA -1.156 43.976 45.100 0.052 0.000 0.996 52 G HN 0.126 nan 8.290 nan 0.000 0.487 53 F N 0.670 120.622 119.950 0.003 0.000 2.397 53 F HA 0.786 5.314 4.527 0.001 0.000 0.331 53 F C 1.163 176.965 175.800 0.004 0.000 1.090 53 F CA -0.494 57.509 58.000 0.005 0.000 1.065 53 F CB 1.586 40.590 39.000 0.007 0.000 1.184 53 F HN 0.606 nan 8.300 nan 0.000 0.499 54 I N -0.787 119.879 120.570 0.160 0.000 2.892 54 I HA 0.582 4.753 4.170 0.001 0.000 0.306 54 I C -1.019 175.160 176.117 0.103 0.000 1.078 54 I CA -1.177 60.181 61.300 0.097 0.000 1.032 54 I CB 2.207 40.230 38.000 0.039 0.000 1.229 54 I HN 0.440 nan 8.210 nan 0.000 0.435 55 K N 3.674 124.117 120.400 0.071 0.000 2.172 55 K HA 0.697 5.018 4.320 0.001 0.000 0.276 55 K C -0.888 175.732 176.600 0.034 0.000 1.013 55 K CA -0.593 55.732 56.287 0.064 0.000 0.913 55 K CB 1.623 34.156 32.500 0.054 0.000 1.055 55 K HN 0.680 nan 8.250 nan 0.000 0.461 56 V N 0.441 120.377 119.914 0.038 0.000 3.130 56 V HA 0.605 4.726 4.120 0.001 0.000 0.310 56 V C -1.099 174.992 176.094 -0.005 0.000 1.158 56 V CA -1.269 61.034 62.300 0.005 0.000 1.029 56 V CB 1.840 33.679 31.823 0.027 0.000 1.057 56 V HN 0.760 nan 8.190 nan 0.000 0.436 57 R N 1.651 122.101 120.500 -0.082 0.000 2.294 57 R HA 0.461 4.802 4.340 0.001 0.000 0.319 57 R C -0.617 175.702 176.300 0.032 0.000 0.984 57 R CA -0.430 55.581 56.100 -0.148 0.000 0.861 57 R CB 1.715 31.625 30.300 -0.651 0.000 1.104 57 R HN 0.889 nan 8.270 nan 0.000 0.451 58 Q N 3.633 123.481 119.800 0.080 0.000 2.331 58 Q HA 0.191 4.531 4.340 0.001 0.000 0.257 58 Q C -1.405 174.597 176.000 0.003 0.000 0.957 58 Q CA -0.380 55.477 55.803 0.089 0.000 0.923 58 Q CB 0.668 29.459 28.738 0.088 0.000 1.212 58 Q HN 0.482 nan 8.270 nan 0.000 0.443 59 Y N 2.053 122.421 120.300 0.114 0.000 2.387 59 Y HA 0.358 4.909 4.550 0.001 0.000 0.336 59 Y C -0.012 175.932 175.900 0.073 0.000 1.067 59 Y CA -0.619 57.548 58.100 0.111 0.000 1.114 59 Y CB 1.531 40.039 38.460 0.081 0.000 1.208 59 Y HN 0.577 nan 8.280 nan 0.000 0.458 60 D N 1.434 121.953 120.400 0.198 0.000 2.340 60 D HA 0.198 4.839 4.640 0.001 0.000 0.243 60 D C -0.537 175.830 176.300 0.112 0.000 0.988 60 D CA -0.375 53.699 54.000 0.123 0.000 0.959 60 D CB 1.374 42.220 40.800 0.078 0.000 1.226 60 D HN 0.447 nan 8.370 nan 0.000 0.509 61 Q N 0.039 119.884 119.800 0.076 0.000 2.463 61 Q HA -0.157 4.184 4.340 0.001 0.000 0.299 61 Q C -0.624 175.411 176.000 0.059 0.000 1.353 61 Q CA 0.667 56.505 55.803 0.059 0.000 0.828 61 Q CB -1.285 27.485 28.738 0.054 0.000 1.157 61 Q HN 0.406 nan 8.270 nan 0.000 0.436 62 I N 1.003 121.608 120.570 0.058 0.000 2.359 62 I HA 0.394 4.565 4.170 0.001 0.000 0.294 62 I C 1.105 177.234 176.117 0.021 0.000 0.987 62 I CA -0.876 60.447 61.300 0.038 0.000 1.225 62 I CB 1.214 39.236 38.000 0.036 0.000 1.366 62 I HN 0.097 nan 8.210 nan 0.000 0.466 63 I N 6.872 127.448 120.570 0.010 0.000 2.385 63 I HA 0.440 4.611 4.170 0.001 0.000 0.294 63 I C 0.097 176.213 176.117 -0.003 0.000 0.988 63 I CA -0.579 60.724 61.300 0.005 0.000 1.265 63 I CB 1.361 39.363 38.000 0.005 0.000 1.388 63 I HN 0.470 nan 8.210 nan 0.000 0.480 64 I N 1.908 122.477 120.570 -0.002 0.000 2.769 64 I HA 0.639 4.810 4.170 0.001 0.000 0.298 64 I C -1.041 175.074 176.117 -0.003 0.000 1.128 64 I CA -0.686 60.610 61.300 -0.006 0.000 1.031 64 I CB 2.350 40.347 38.000 -0.005 0.000 1.235 64 I HN 0.560 nan 8.210 nan 0.000 0.423 65 E N 5.177 125.373 120.200 -0.005 0.000 2.222 65 E HA 0.703 5.053 4.350 0.001 0.000 0.267 65 E C -1.688 174.909 176.600 -0.004 0.000 0.884 65 E CA -0.837 55.561 56.400 -0.003 0.000 0.764 65 E CB 2.497 32.195 29.700 -0.004 0.000 1.169 65 E HN 0.696 nan 8.360 nan 0.000 0.413 66 I N 3.700 124.269 120.570 -0.002 0.000 2.534 66 I HA 0.163 4.334 4.170 0.001 0.000 0.286 66 I C -0.522 175.595 176.117 0.000 0.000 1.094 66 I CA -0.896 60.403 61.300 -0.001 0.000 1.055 66 I CB 1.636 39.635 38.000 -0.001 0.000 1.225 66 I HN 0.741 nan 8.210 nan 0.000 0.435 67 C N 4.734 124.034 119.300 0.001 0.000 4.300 67 C HA -0.136 4.324 4.460 0.001 0.000 0.304 67 C C 1.642 176.633 174.990 0.002 0.000 1.367 67 C CA 0.612 59.631 59.018 0.002 0.000 2.032 67 C CB -2.541 25.201 27.740 0.003 0.000 1.285 67 C HN 1.371 nan 8.230 nan 0.000 0.737 68 G N -0.526 108.275 108.800 0.001 0.000 2.212 68 G HA2 -0.280 3.681 3.960 0.001 0.000 0.266 68 G HA3 -0.280 3.681 3.960 0.001 0.000 0.266 68 G C 0.021 174.922 174.900 0.001 0.000 0.978 68 G CA 0.944 46.045 45.100 0.001 0.000 0.632 68 G HN 0.722 nan 8.290 nan 0.000 0.537 69 K N 0.534 120.934 120.400 0.001 0.000 2.138 69 K HA 0.576 4.897 4.320 0.001 0.000 0.263 69 K C 0.042 176.643 176.600 0.002 0.000 0.965 69 K CA -0.539 55.749 56.287 0.002 0.000 0.868 69 K CB 1.289 33.790 32.500 0.002 0.000 1.083 69 K HN 0.170 nan 8.250 nan 0.000 0.443 70 K N 0.875 121.276 120.400 0.002 0.000 2.208 70 K HA 0.717 5.038 4.320 0.001 0.000 0.247 70 K C -1.109 175.493 176.600 0.004 0.000 0.953 70 K CA -0.874 55.414 56.287 0.003 0.000 0.837 70 K CB 2.055 34.556 32.500 0.003 0.000 1.131 70 K HN 0.623 nan 8.250 nan 0.000 0.431 71 A N 1.945 124.768 122.820 0.005 0.000 2.574 71 A HA 0.667 4.988 4.320 0.001 0.000 0.297 71 A C -1.689 175.901 177.584 0.009 0.000 1.062 71 A CA -0.692 51.349 52.037 0.007 0.000 0.686 71 A CB 1.131 20.134 19.000 0.007 0.000 1.285 71 A HN 0.757 nan 8.150 nan 0.000 0.403 72 I N 0.814 121.392 120.570 0.013 0.000 2.608 72 I HA 0.814 4.984 4.170 0.001 0.000 0.295 72 I C 0.207 176.337 176.117 0.022 0.000 1.049 72 I CA 0.228 61.539 61.300 0.017 0.000 1.063 72 I CB 2.197 40.208 38.000 0.018 0.000 1.248 72 I HN 1.266 nan 8.210 nan 0.000 0.424 73 G N 3.440 112.257 108.800 0.029 0.000 2.325 73 G HA2 0.177 4.137 3.960 0.001 0.000 0.295 73 G HA3 0.177 4.137 3.960 0.001 0.000 0.295 73 G C -1.314 173.615 174.900 0.049 0.000 1.274 73 G CA -0.646 44.475 45.100 0.034 0.000 0.857 73 G HN 0.479 nan 8.290 nan 0.000 0.499 74 T N 0.222 114.807 114.554 0.053 0.000 2.884 74 T HA 0.504 4.854 4.350 0.001 0.000 0.298 74 T C -0.112 174.631 174.700 0.073 0.000 0.998 74 T CA 0.063 62.207 62.100 0.073 0.000 1.124 74 T CB 1.302 70.210 68.868 0.066 0.000 0.931 74 T HN 0.655 nan 8.240 nan 0.000 0.531 75 V N 4.927 124.905 119.914 0.106 0.000 2.531 75 V HA 0.422 4.543 4.120 0.001 0.000 0.301 75 V C -0.243 175.934 176.094 0.138 0.000 1.034 75 V CA -0.886 61.467 62.300 0.088 0.000 0.865 75 V CB 1.654 33.507 31.823 0.050 0.000 0.995 75 V HN 0.704 nan 8.190 nan 0.000 0.424 76 L N 5.072 126.351 121.223 0.094 0.000 2.289 76 L HA 0.673 5.013 4.340 0.001 0.000 0.285 76 L C -0.605 176.308 176.870 0.072 0.000 1.049 76 L CA -0.782 54.118 54.840 0.101 0.000 0.804 76 L CB 1.751 43.847 42.059 0.062 0.000 1.195 76 L HN 0.319 nan 8.230 nan 0.000 0.428 77 V N 2.205 122.172 119.914 0.088 0.000 2.409 77 V HA 0.913 5.034 4.120 0.001 0.000 0.291 77 V C 0.378 176.461 176.094 -0.018 0.000 1.020 77 V CA -0.194 62.120 62.300 0.022 0.000 0.848 77 V CB 1.305 33.143 31.823 0.026 0.000 0.990 77 V HN 1.014 nan 8.190 nan 0.000 0.430 78 G N 5.189 113.972 108.800 -0.028 0.000 2.428 78 G HA2 0.473 4.433 3.960 0.001 0.000 0.304 78 G HA3 0.473 4.433 3.960 0.001 0.000 0.304 78 G C -3.178 171.706 174.900 -0.027 0.000 1.303 78 G CA -0.616 44.464 45.100 -0.033 0.000 0.825 78 G HN 0.399 nan 8.290 nan 0.000 0.484 79 P HA 0.198 nan 4.420 nan 0.000 0.241 79 P C -0.143 177.149 177.300 -0.014 0.000 1.760 79 P CA 0.426 63.516 63.100 -0.016 0.000 1.081 79 P CB 0.105 31.798 31.700 -0.011 0.000 1.975 80 T N 2.951 117.495 114.554 -0.017 0.000 2.795 80 T HA 0.339 4.690 4.350 0.001 0.000 0.282 80 T C -0.912 173.778 174.700 -0.017 0.000 0.980 80 T CA -2.174 59.915 62.100 -0.018 0.000 1.012 80 T CB 0.938 69.795 68.868 -0.019 0.000 0.936 80 T HN 0.104 nan 8.240 nan 0.000 0.457 81 P HA 0.026 nan 4.420 nan 0.000 0.219 81 P C 0.040 177.331 177.300 -0.015 0.000 1.146 81 P CA 0.571 63.662 63.100 -0.015 0.000 0.808 81 P CB 0.278 31.969 31.700 -0.015 0.000 0.779 82 V N 0.126 120.030 119.914 -0.017 0.000 3.049 82 V HA 0.255 4.375 4.120 0.001 0.000 0.309 82 V C -0.361 175.723 176.094 -0.017 0.000 1.148 82 V CA -1.010 61.281 62.300 -0.016 0.000 0.990 82 V CB 2.220 34.034 31.823 -0.015 0.000 1.039 82 V HN -0.088 nan 8.190 nan 0.000 0.430 83 N N 2.820 121.510 118.700 -0.017 0.000 2.497 83 N HA 0.533 5.274 4.740 0.001 0.000 0.271 83 N C -0.871 174.630 175.510 -0.016 0.000 1.142 83 N CA 0.045 53.085 53.050 -0.017 0.000 0.965 83 N CB 1.420 39.896 38.487 -0.018 0.000 1.077 83 N HN 0.514 nan 8.380 nan 0.000 0.462 84 I N 2.944 123.505 120.570 -0.015 0.000 2.418 84 I HA 0.280 4.451 4.170 0.001 0.000 0.287 84 I C -0.396 175.715 176.117 -0.011 0.000 1.008 84 I CA -0.729 60.563 61.300 -0.014 0.000 1.104 84 I CB 1.702 39.692 38.000 -0.017 0.000 1.264 84 I HN 0.161 nan 8.210 nan 0.000 0.438 85 I N 5.672 126.236 120.570 -0.010 0.000 2.297 85 I HA 0.351 4.521 4.170 0.001 0.000 0.291 85 I C 0.895 177.008 176.117 -0.007 0.000 1.033 85 I CA 0.026 61.322 61.300 -0.007 0.000 1.253 85 I CB 0.473 38.469 38.000 -0.006 0.000 1.396 85 I HN 0.606 nan 8.210 nan 0.000 0.476 86 G N 5.769 114.567 108.800 -0.004 0.000 2.537 86 G HA2 0.366 4.327 3.960 0.001 0.000 0.297 86 G HA3 0.366 4.327 3.960 0.001 0.000 0.297 86 G C 0.927 175.827 174.900 -0.001 0.000 1.310 86 G CA -0.518 44.579 45.100 -0.004 0.000 1.027 86 G HN 0.565 nan 8.290 nan 0.000 0.505 87 R N 0.163 120.662 120.500 -0.001 0.000 2.127 87 R HA -0.142 4.199 4.340 0.001 0.000 0.238 87 R C 2.364 178.667 176.300 0.006 0.000 1.134 87 R CA 1.490 57.591 56.100 0.002 0.000 0.975 87 R CB -0.218 30.083 30.300 0.002 0.000 0.865 87 R HN 0.711 nan 8.270 nan 0.000 0.447 88 N N 0.506 119.211 118.700 0.008 0.000 2.348 88 N HA -0.188 4.553 4.740 0.001 0.000 0.185 88 N C 1.344 176.861 175.510 0.012 0.000 1.019 88 N CA 1.445 54.502 53.050 0.012 0.000 0.880 88 N CB 0.017 38.514 38.487 0.017 0.000 0.965 88 N HN 0.220 nan 8.380 nan 0.000 0.437 89 M N 0.050 119.656 119.600 0.009 0.000 2.657 89 M HA 0.242 4.722 4.480 0.001 0.000 0.262 89 M C 2.254 178.557 176.300 0.005 0.000 1.213 89 M CA 0.118 55.423 55.300 0.008 0.000 1.182 89 M CB -0.545 32.059 32.600 0.007 0.000 1.303 89 M HN 0.030 nan 8.290 nan 0.000 0.501 90 L N 0.606 121.831 121.223 0.004 0.000 2.079 90 L HA -0.219 4.121 4.340 0.001 0.000 0.210 90 L C 2.629 179.501 176.870 0.004 0.000 1.081 90 L CA 1.959 56.800 54.840 0.003 0.000 0.752 90 L CB -1.249 40.811 42.059 0.001 0.000 0.896 90 L HN 0.423 nan 8.230 nan 0.000 0.433 91 T N -3.410 111.148 114.554 0.005 0.000 2.720 91 T HA -0.225 4.126 4.350 0.001 0.000 0.268 91 T C 1.826 176.530 174.700 0.006 0.000 1.037 91 T CA 0.894 62.998 62.100 0.006 0.000 1.144 91 T CB -0.306 68.566 68.868 0.007 0.000 0.864 91 T HN 0.239 nan 8.240 nan 0.000 0.444 92 Q N 1.175 120.979 119.800 0.006 0.000 2.291 92 Q HA 0.150 4.490 4.340 0.001 0.000 0.206 92 Q C 2.290 178.293 176.000 0.005 0.000 0.976 92 Q CA 0.838 56.645 55.803 0.006 0.000 0.875 92 Q CB -0.514 28.229 28.738 0.008 0.000 0.927 92 Q HN 0.588 nan 8.270 nan 0.000 0.450 93 L N -0.858 120.368 121.223 0.004 0.000 2.591 93 L HA 0.175 4.516 4.340 0.001 0.000 0.228 93 L C 1.035 177.907 176.870 0.003 0.000 1.133 93 L CA 0.354 55.196 54.840 0.003 0.000 0.880 93 L CB -0.187 41.874 42.059 0.003 0.000 1.033 93 L HN 0.266 nan 8.230 nan 0.000 0.450 94 G N 0.192 108.994 108.800 0.004 0.000 2.176 94 G HA2 -0.323 3.638 3.960 0.001 0.000 0.252 94 G HA3 -0.323 3.638 3.960 0.001 0.000 0.252 94 G C 0.204 175.106 174.900 0.003 0.000 1.024 94 G CA 0.177 45.279 45.100 0.003 0.000 0.755 94 G HN 0.387 nan 8.290 nan 0.000 0.507 95 C N 2.127 121.429 119.300 0.004 0.000 2.499 95 C HA 0.806 5.266 4.460 0.001 0.000 0.386 95 C C 1.199 176.193 174.990 0.007 0.000 1.293 95 C CA 0.699 59.719 59.018 0.004 0.000 1.884 95 C CB -0.501 27.241 27.740 0.003 0.000 2.509 95 C HN 1.050 nan 8.230 nan 0.000 0.566 96 T N 4.380 118.939 114.554 0.009 0.000 2.907 96 T HA 0.646 4.996 4.350 0.001 0.000 0.290 96 T C -0.940 173.774 174.700 0.025 0.000 1.066 96 T CA -0.896 61.212 62.100 0.015 0.000 1.012 96 T CB 1.335 70.209 68.868 0.011 0.000 1.184 96 T HN 0.506 nan 8.240 nan 0.000 0.522 97 L N 2.020 123.270 121.223 0.044 0.000 2.282 97 L HA 0.646 4.986 4.340 0.001 0.000 0.288 97 L C -1.063 175.882 176.870 0.124 0.000 1.033 97 L CA -0.404 54.482 54.840 0.078 0.000 0.807 97 L CB 0.732 42.843 42.059 0.088 0.000 1.209 97 L HN 0.824 nan 8.230 nan 0.000 0.423 98 N N 4.701 123.484 118.700 0.139 0.000 2.249 98 N HA 0.810 5.551 4.740 0.001 0.000 0.296 98 N C -1.240 174.413 175.510 0.238 0.000 1.051 98 N CA -0.397 52.722 53.050 0.114 0.000 0.815 98 N CB 1.902 40.404 38.487 0.023 0.000 1.487 98 N HN 0.413 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.934 119.950 -0.027 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574