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 2i0a_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.718 31.700 0.029 0.000 0.726 2 Q N 0.764 120.577 119.800 0.020 0.000 2.290 2 Q HA 0.652 4.993 4.340 0.001 0.000 0.259 2 Q C -1.003 175.013 176.000 0.027 0.000 0.941 2 Q CA -0.570 55.245 55.803 0.021 0.000 0.912 2 Q CB 0.767 29.524 28.738 0.031 0.000 1.244 2 Q HN 0.371 nan 8.270 nan 0.000 0.441 3 I N 4.181 124.761 120.570 0.017 0.000 2.355 3 I HA 0.268 4.438 4.170 0.001 0.000 0.288 3 I C 0.432 176.560 176.117 0.018 0.000 0.999 3 I CA -0.740 60.573 61.300 0.022 0.000 1.163 3 I CB 1.748 39.750 38.000 0.003 0.000 1.316 3 I HN 0.717 nan 8.210 nan 0.000 0.454 4 T N 3.554 118.142 114.554 0.057 0.000 2.788 4 T HA 0.497 4.848 4.350 0.001 0.000 0.280 4 T C 0.424 175.105 174.700 -0.031 0.000 0.984 4 T CA -0.552 61.569 62.100 0.036 0.000 0.972 4 T CB 1.335 70.356 68.868 0.255 0.000 1.039 4 T HN 0.495 nan 8.240 nan 0.000 0.530 5 L N -0.343 120.744 121.223 -0.225 0.000 3.122 5 L HA 0.283 4.624 4.340 0.001 0.000 0.274 5 L C 1.449 178.170 176.870 -0.250 0.000 1.222 5 L CA -0.563 54.136 54.840 -0.234 0.000 1.028 5 L CB 0.047 41.933 42.059 -0.287 0.000 1.386 5 L HN 0.709 nan 8.230 nan 0.000 0.578 6 W N 1.935 123.230 121.300 -0.008 0.000 2.595 6 W HA -0.011 4.651 4.660 0.002 0.000 0.257 6 W C 1.172 177.686 176.519 -0.009 0.000 1.267 6 W CA 0.607 57.947 57.345 -0.009 0.000 1.300 6 W CB -0.134 29.323 29.460 -0.006 0.000 1.120 6 W HN 0.121 nan 8.180 nan 0.000 0.618 7 K N 0.718 121.215 120.400 0.162 0.000 2.350 7 K HA 0.540 4.861 4.320 0.001 0.000 0.241 7 K C 0.005 176.626 176.600 0.035 0.000 0.994 7 K CA -0.953 55.388 56.287 0.089 0.000 0.839 7 K CB 0.669 33.221 32.500 0.087 0.000 1.244 7 K HN -0.060 nan 8.250 nan 0.000 0.443 8 R N 2.090 122.602 120.500 0.020 0.000 2.538 8 R HA 0.085 4.425 4.340 0.001 0.000 0.282 8 R C -1.830 174.471 176.300 0.002 0.000 1.009 8 R CA -1.121 54.979 56.100 0.001 0.000 1.063 8 R CB 0.365 30.665 30.300 -0.001 0.000 0.945 8 R HN 0.503 nan 8.270 nan 0.000 0.414 9 P HA 0.035 nan 4.420 nan 0.000 0.230 9 P C -0.709 176.587 177.300 -0.007 0.000 1.791 9 P CA 0.236 63.331 63.100 -0.008 0.000 1.020 9 P CB 0.043 31.731 31.700 -0.021 0.000 1.977 10 L N 2.390 123.613 121.223 -0.000 0.000 2.305 10 L HA 0.443 4.784 4.340 0.001 0.000 0.281 10 L C 0.851 177.723 176.870 0.003 0.000 1.085 10 L CA -0.706 54.133 54.840 -0.000 0.000 0.813 10 L CB 1.420 43.480 42.059 0.002 0.000 1.157 10 L HN 0.093 nan 8.230 nan 0.000 0.436 11 V N -0.721 119.194 119.914 0.001 0.000 3.078 11 V HA 0.576 4.697 4.120 0.001 0.000 0.311 11 V C -0.099 175.999 176.094 0.005 0.000 1.138 11 V CA -0.666 61.638 62.300 0.006 0.000 1.007 11 V CB 1.884 33.711 31.823 0.007 0.000 1.045 11 V HN 0.628 nan 8.190 nan 0.000 0.432 12 T N 4.696 119.256 114.554 0.009 0.000 2.832 12 T HA 0.628 4.979 4.350 0.001 0.000 0.296 12 T C 0.056 174.762 174.700 0.009 0.000 0.968 12 T CA 0.210 62.314 62.100 0.007 0.000 1.107 12 T CB 0.370 69.242 68.868 0.008 0.000 0.916 12 T HN 0.954 nan 8.240 nan 0.000 0.517 13 I N 0.379 120.951 120.570 0.003 0.000 2.693 13 I HA 0.762 4.933 4.170 0.001 0.000 0.303 13 I C -0.353 175.763 176.117 -0.002 0.000 1.025 13 I CA -1.469 59.834 61.300 0.004 0.000 1.086 13 I CB 2.094 40.094 38.000 -0.001 0.000 1.268 13 I HN 0.424 nan 8.210 nan 0.000 0.440 14 R N 5.554 126.054 120.500 -0.001 0.000 2.393 14 R HA 0.754 5.095 4.340 0.001 0.000 0.315 14 R C -1.839 174.454 176.300 -0.012 0.000 0.952 14 R CA -0.619 55.477 56.100 -0.007 0.000 0.842 14 R CB 1.625 31.923 30.300 -0.004 0.000 1.163 14 R HN 0.940 nan 8.270 nan 0.000 0.450 15 I N 3.589 124.146 120.570 -0.022 0.000 2.571 15 I HA 0.346 4.517 4.170 0.001 0.000 0.289 15 I C 0.340 176.432 176.117 -0.041 0.000 1.115 15 I CA -0.007 61.273 61.300 -0.032 0.000 1.045 15 I CB 1.923 39.897 38.000 -0.043 0.000 1.238 15 I HN 0.928 nan 8.210 nan 0.000 0.424 16 G N 4.746 113.522 108.800 -0.040 0.000 2.321 16 G HA2 -0.158 3.803 3.960 0.001 0.000 0.287 16 G HA3 -0.158 3.803 3.960 0.001 0.000 0.287 16 G C 1.047 175.930 174.900 -0.030 0.000 1.018 16 G CA 0.578 45.654 45.100 -0.040 0.000 0.855 16 G HN 2.068 nan 8.290 nan 0.000 0.507 17 G N -1.806 106.980 108.800 -0.022 0.000 2.184 17 G HA2 -0.272 3.689 3.960 0.001 0.000 0.264 17 G HA3 -0.272 3.689 3.960 0.001 0.000 0.264 17 G C 0.265 175.155 174.900 -0.018 0.000 0.975 17 G CA 1.391 46.481 45.100 -0.017 0.000 0.642 17 G HN 1.392 nan 8.290 nan 0.000 0.536 18 Q N -0.314 119.473 119.800 -0.023 0.000 2.274 18 Q HA 0.724 5.065 4.340 0.001 0.000 0.260 18 Q C 0.000 175.988 176.000 -0.020 0.000 0.974 18 Q CA -0.904 54.886 55.803 -0.023 0.000 0.876 18 Q CB 0.919 29.639 28.738 -0.030 0.000 1.297 18 Q HN 0.339 nan 8.270 nan 0.000 0.446 19 L N 3.406 124.620 121.223 -0.015 0.000 2.289 19 L HA 0.530 4.871 4.340 0.001 0.000 0.285 19 L C -0.330 176.532 176.870 -0.014 0.000 1.049 19 L CA -0.337 54.495 54.840 -0.012 0.000 0.804 19 L CB 1.159 43.214 42.059 -0.008 0.000 1.195 19 L HN 0.548 nan 8.230 nan 0.000 0.428 20 K N 2.085 122.477 120.400 -0.013 0.000 2.444 20 K HA 0.494 4.814 4.320 0.001 0.000 0.252 20 K C -1.180 175.414 176.600 -0.010 0.000 0.993 20 K CA -1.034 55.244 56.287 -0.014 0.000 0.847 20 K CB 2.354 34.842 32.500 -0.021 0.000 1.340 20 K HN 0.344 nan 8.250 nan 0.000 0.446 21 E N 0.838 121.032 120.200 -0.009 0.000 2.191 21 E HA 0.551 4.902 4.350 0.001 0.000 0.278 21 E C -1.055 175.539 176.600 -0.009 0.000 0.972 21 E CA -0.539 55.857 56.400 -0.007 0.000 0.804 21 E CB 1.933 31.630 29.700 -0.005 0.000 1.110 21 E HN 0.655 nan 8.360 nan 0.000 0.394 22 A N 2.475 125.290 122.820 -0.008 0.000 2.515 22 A HA 0.576 4.897 4.320 0.001 0.000 0.296 22 A C -1.393 176.185 177.584 -0.010 0.000 1.094 22 A CA -0.737 51.293 52.037 -0.010 0.000 0.718 22 A CB 1.246 20.240 19.000 -0.011 0.000 1.307 22 A HN 0.431 nan 8.150 nan 0.000 0.408 23 L N 1.655 122.870 121.223 -0.013 0.000 2.264 23 L HA 0.515 4.855 4.340 0.001 0.000 0.289 23 L C -0.674 176.185 176.870 -0.018 0.000 1.044 23 L CA -0.239 54.592 54.840 -0.015 0.000 0.807 23 L CB 0.599 42.647 42.059 -0.018 0.000 1.192 23 L HN 0.587 nan 8.230 nan 0.000 0.425 24 L N 5.154 126.366 121.223 -0.019 0.000 2.456 24 L HA 0.222 4.563 4.340 0.001 0.000 0.277 24 L C -0.310 176.544 176.870 -0.027 0.000 1.124 24 L CA 0.130 54.956 54.840 -0.023 0.000 0.880 24 L CB 0.123 42.166 42.059 -0.027 0.000 1.192 24 L HN 0.605 nan 8.230 nan 0.000 0.463 25 D N 2.063 122.447 120.400 -0.026 0.000 2.408 25 D HA 0.093 4.734 4.640 0.001 0.000 0.261 25 D C 1.194 177.478 176.300 -0.028 0.000 1.190 25 D CA -0.360 53.622 54.000 -0.029 0.000 0.910 25 D CB 1.275 42.059 40.800 -0.027 0.000 1.097 25 D HN 0.584 nan 8.370 nan 0.000 0.522 26 T N -0.548 113.988 114.554 -0.030 0.000 2.962 26 T HA -0.010 4.341 4.350 0.001 0.000 0.270 26 T C 1.749 176.433 174.700 -0.026 0.000 1.088 26 T CA 0.809 62.893 62.100 -0.026 0.000 1.127 26 T CB 0.011 68.863 68.868 -0.026 0.000 0.883 26 T HN 0.278 nan 8.240 nan 0.000 0.493 27 G N 0.709 109.490 108.800 -0.032 0.000 2.920 27 G HA2 0.480 4.441 3.960 0.001 0.000 0.208 27 G HA3 0.480 4.441 3.960 0.001 0.000 0.208 27 G C 0.407 175.288 174.900 -0.032 0.000 1.159 27 G CA 0.029 45.109 45.100 -0.032 0.000 0.784 27 G HN 0.832 nan 8.290 nan 0.000 0.535 28 A N 0.352 123.155 122.820 -0.028 0.000 2.271 28 A HA 0.538 4.859 4.320 0.001 0.000 0.317 28 A C 0.664 178.237 177.584 -0.019 0.000 1.245 28 A CA -0.494 51.526 52.037 -0.027 0.000 0.857 28 A CB 0.924 19.908 19.000 -0.027 0.000 1.175 28 A HN 0.034 nan 8.150 nan 0.000 0.512 29 D N 0.917 121.306 120.400 -0.018 0.000 2.117 29 D HA -0.064 4.577 4.640 0.001 0.000 0.197 29 D C -0.112 176.186 176.300 -0.003 0.000 0.987 29 D CA 1.690 55.685 54.000 -0.008 0.000 0.829 29 D CB 0.205 41.001 40.800 -0.006 0.000 0.961 29 D HN 0.591 nan 8.370 nan 0.000 0.460 30 D N -0.585 119.812 120.400 -0.005 0.000 2.342 30 D HA 0.229 4.870 4.640 0.001 0.000 0.243 30 D C -0.409 175.891 176.300 0.001 0.000 1.019 30 D CA -0.294 53.708 54.000 0.003 0.000 0.864 30 D CB 1.664 42.469 40.800 0.008 0.000 1.315 30 D HN -0.251 nan 8.370 nan 0.000 0.468 31 T N 0.834 115.393 114.554 0.008 0.000 2.814 31 T HA 0.372 4.723 4.350 0.001 0.000 0.297 31 T C 0.021 174.728 174.700 0.010 0.000 0.956 31 T CA -0.283 61.820 62.100 0.006 0.000 1.123 31 T CB 0.489 69.363 68.868 0.011 0.000 0.902 31 T HN 0.030 nan 8.240 nan 0.000 0.528 32 V N 5.664 125.578 119.914 0.000 0.000 2.525 32 V HA 0.467 4.587 4.120 0.001 0.000 0.299 32 V C -0.281 175.808 176.094 -0.008 0.000 1.034 32 V CA -0.894 61.407 62.300 0.000 0.000 0.863 32 V CB 1.497 33.315 31.823 -0.008 0.000 0.999 32 V HN 0.723 nan 8.190 nan 0.000 0.423 33 L N 2.884 124.101 121.223 -0.010 0.000 2.334 33 L HA 0.606 4.946 4.340 0.001 0.000 0.272 33 L C 0.546 177.400 176.870 -0.027 0.000 1.020 33 L CA -0.747 54.079 54.840 -0.023 0.000 0.812 33 L CB 1.945 43.983 42.059 -0.035 0.000 1.264 33 L HN 0.605 nan 8.230 nan 0.000 0.439 34 E N 0.620 120.802 120.200 -0.030 0.000 2.425 34 E HA -0.024 4.327 4.350 0.001 0.000 0.258 34 E C -0.368 176.207 176.600 -0.042 0.000 1.151 34 E CA -0.336 56.045 56.400 -0.031 0.000 0.958 34 E CB 0.511 30.194 29.700 -0.028 0.000 0.968 34 E HN 0.378 nan 8.360 nan 0.000 0.451 35 E N 2.085 122.260 120.200 -0.042 0.000 2.765 35 E HA -0.077 4.274 4.350 0.001 0.000 0.256 35 E C -0.685 175.878 176.600 -0.061 0.000 0.935 35 E CA 0.941 57.309 56.400 -0.054 0.000 0.954 35 E CB -0.022 29.650 29.700 -0.047 0.000 0.908 35 E HN 0.452 nan 8.360 nan 0.000 0.500 36 M N 1.866 121.417 119.600 -0.083 0.000 2.833 36 M HA 0.444 4.925 4.480 0.001 0.000 0.270 36 M C -1.427 174.799 176.300 -0.123 0.000 1.209 36 M CA -0.899 54.345 55.300 -0.094 0.000 0.826 36 M CB 1.486 34.025 32.600 -0.102 0.000 1.657 36 M HN 0.190 nan 8.290 nan 0.000 0.492 37 N N 0.769 119.400 118.700 -0.114 0.000 2.438 37 N HA 0.752 5.493 4.740 0.001 0.000 0.282 37 N C -1.643 173.753 175.510 -0.189 0.000 1.037 37 N CA -0.493 52.485 53.050 -0.119 0.000 0.942 37 N CB 1.625 40.075 38.487 -0.061 0.000 1.136 37 N HN 0.436 nan 8.380 nan 0.000 0.481 38 L N 2.615 123.664 121.223 -0.289 0.000 2.388 38 L HA 0.635 4.976 4.340 0.001 0.000 0.264 38 L C -2.169 174.627 176.870 -0.124 0.000 0.998 38 L CA -1.894 52.725 54.840 -0.369 0.000 0.817 38 L CB 2.070 43.589 42.059 -0.900 0.000 1.338 38 L HN 0.388 nan 8.230 nan 0.000 0.414 39 P HA 0.562 nan 4.420 nan 0.000 0.278 39 P C -0.069 177.356 177.300 0.209 0.000 1.258 39 P CA 0.043 63.200 63.100 0.095 0.000 0.811 39 P CB 1.250 32.981 31.700 0.052 0.000 1.063 40 G N -1.519 107.415 108.800 0.224 0.000 2.631 40 G HA2 0.293 4.253 3.960 0.001 0.000 0.504 40 G HA3 0.293 4.253 3.960 0.001 0.000 0.504 40 G C -0.395 174.670 174.900 0.276 0.000 1.306 40 G CA -0.309 44.921 45.100 0.217 0.000 0.897 40 G HN 0.684 nan 8.290 nan 0.000 0.520 41 K N -0.120 120.374 120.400 0.157 0.000 2.326 41 K HA 0.616 4.937 4.320 0.001 0.000 0.275 41 K C 0.468 177.094 176.600 0.044 0.000 1.018 41 K CA 0.902 57.214 56.287 0.041 0.000 0.962 41 K CB 0.370 32.852 32.500 -0.031 0.000 0.953 41 K HN 1.867 nan 8.250 nan 0.000 0.475 42 W N -1.820 119.337 121.300 -0.237 0.000 3.029 42 W HA 0.760 5.421 4.660 0.001 0.000 0.339 42 W C -0.479 175.888 176.519 -0.254 0.000 1.198 42 W CA -0.758 56.314 57.345 -0.456 0.000 1.148 42 W CB 0.569 29.433 29.460 -0.992 0.000 1.451 42 W HN 0.814 nan 8.180 nan 0.000 0.564 43 K N 1.773 122.180 120.400 0.010 0.000 2.324 43 K HA 0.672 4.992 4.320 0.001 0.000 0.253 43 K C -3.048 173.675 176.600 0.204 0.000 0.932 43 K CA -1.703 54.556 56.287 -0.047 0.000 0.799 43 K CB 0.994 33.469 32.500 -0.041 0.000 1.154 43 K HN 0.297 nan 8.250 nan 0.000 0.425 44 P HA 0.417 nan 4.420 nan 0.000 0.271 44 P C -0.402 176.976 177.300 0.130 0.000 1.216 44 P CA -0.061 63.189 63.100 0.249 0.000 0.771 44 P CB 0.974 32.777 31.700 0.171 0.000 0.864 45 K N 1.789 122.265 120.400 0.126 0.000 2.533 45 K HA 0.773 5.094 4.320 0.001 0.000 0.272 45 K C -1.045 175.614 176.600 0.098 0.000 0.985 45 K CA -0.685 55.658 56.287 0.093 0.000 0.876 45 K CB 1.458 34.008 32.500 0.083 0.000 1.452 45 K HN 0.480 nan 8.250 nan 0.000 0.439 46 M N 1.972 121.637 119.600 0.109 0.000 2.393 46 M HA 0.688 5.169 4.480 0.001 0.000 0.316 46 M C -0.462 175.954 176.300 0.194 0.000 1.087 46 M CA -1.059 54.334 55.300 0.155 0.000 0.937 46 M CB 1.575 34.275 32.600 0.167 0.000 1.668 46 M HN 0.779 nan 8.290 nan 0.000 0.438 47 I N -0.996 119.674 120.570 0.166 0.000 2.892 47 I HA 0.990 5.160 4.170 0.001 0.000 0.306 47 I C -0.156 175.835 176.117 -0.210 0.000 1.078 47 I CA -0.873 60.461 61.300 0.056 0.000 1.032 47 I CB 2.088 40.085 38.000 -0.006 0.000 1.229 47 I HN 0.654 nan 8.210 nan 0.000 0.435 48 G N 1.257 109.718 108.800 -0.564 0.000 2.488 48 G HA2 0.765 4.726 3.960 0.001 0.000 0.318 48 G HA3 0.765 4.726 3.960 0.001 0.000 0.318 48 G C -0.504 174.078 174.900 -0.530 0.000 1.188 48 G CA -0.394 43.992 45.100 -1.190 0.000 0.944 48 G HN 1.153 nan 8.290 nan 0.000 0.495 49 G N -1.330 107.193 108.800 -0.462 0.000 2.706 49 G HA2 0.386 4.346 3.960 0.001 0.000 0.307 49 G HA3 0.386 4.346 3.960 0.001 0.000 0.307 49 G C 0.616 175.412 174.900 -0.172 0.000 1.307 49 G CA -0.382 44.578 45.100 -0.232 0.000 0.790 49 G HN 0.643 nan 8.290 nan 0.000 0.503 50 I N 0.075 120.582 120.570 -0.104 0.000 2.394 50 I HA 0.047 4.218 4.170 0.001 0.000 0.251 50 I C 2.085 178.173 176.117 -0.049 0.000 1.136 50 I CA 1.808 63.068 61.300 -0.067 0.000 1.425 50 I CB 0.156 38.127 38.000 -0.048 0.000 1.079 50 I HN 0.520 nan 8.210 nan 0.000 0.425 51 G N -0.310 108.460 108.800 -0.050 0.000 3.159 51 G HA2 0.502 4.462 3.960 0.001 0.000 0.232 51 G HA3 0.502 4.462 3.960 0.001 0.000 0.232 51 G C 0.447 175.348 174.900 0.003 0.000 1.116 51 G CA 0.458 45.546 45.100 -0.020 0.000 0.767 51 G HN 0.635 nan 8.290 nan 0.000 0.547 52 G N -0.697 108.092 108.800 -0.019 0.000 2.260 52 G HA2 0.232 4.192 3.960 0.001 0.000 0.250 52 G HA3 0.232 4.192 3.960 0.001 0.000 0.250 52 G C -1.517 173.357 174.900 -0.045 0.000 1.340 52 G CA -1.054 44.094 45.100 0.080 0.000 1.056 52 G HN 0.141 nan 8.290 nan 0.000 0.471 53 F N 0.802 120.755 119.950 0.003 0.000 2.522 53 F HA 0.833 5.360 4.527 0.000 0.000 0.324 53 F C 0.866 176.670 175.800 0.006 0.000 1.077 53 F CA -0.576 57.428 58.000 0.005 0.000 0.944 53 F CB 1.979 40.983 39.000 0.007 0.000 1.175 53 F HN 0.643 nan 8.300 nan 0.000 0.468 54 I N -1.121 119.533 120.570 0.141 0.000 3.042 54 I HA 0.622 4.793 4.170 0.001 0.000 0.310 54 I C -1.385 174.793 176.117 0.102 0.000 1.117 54 I CA -1.227 60.128 61.300 0.092 0.000 1.003 54 I CB 2.389 40.408 38.000 0.032 0.000 1.228 54 I HN 0.385 nan 8.210 nan 0.000 0.443 55 K N 2.993 123.438 120.400 0.074 0.000 2.201 55 K HA 0.640 4.961 4.320 0.001 0.000 0.278 55 K C -0.627 176.000 176.600 0.045 0.000 1.027 55 K CA -0.660 55.668 56.287 0.069 0.000 0.909 55 K CB 1.984 34.522 32.500 0.063 0.000 1.062 55 K HN 0.579 nan 8.250 nan 0.000 0.465 56 V N -0.404 119.541 119.914 0.051 0.000 3.141 56 V HA 0.582 4.703 4.120 0.001 0.000 0.312 56 V C -0.836 175.275 176.094 0.028 0.000 1.157 56 V CA -1.352 60.963 62.300 0.025 0.000 1.041 56 V CB 1.941 33.785 31.823 0.035 0.000 1.071 56 V HN 0.672 nan 8.190 nan 0.000 0.441 57 R N 1.466 121.944 120.500 -0.037 0.000 2.338 57 R HA 0.492 4.833 4.340 0.001 0.000 0.317 57 R C -0.757 175.545 176.300 0.004 0.000 0.968 57 R CA -0.451 55.596 56.100 -0.088 0.000 0.849 57 R CB 1.893 31.852 30.300 -0.569 0.000 1.128 57 R HN 0.894 nan 8.270 nan 0.000 0.448 58 Q N 3.404 123.228 119.800 0.040 0.000 2.331 58 Q HA 0.206 4.547 4.340 0.001 0.000 0.257 58 Q C -1.447 174.521 176.000 -0.053 0.000 0.957 58 Q CA -0.461 55.371 55.803 0.050 0.000 0.923 58 Q CB 0.705 29.482 28.738 0.067 0.000 1.212 58 Q HN 0.504 nan 8.270 nan 0.000 0.443 59 Y N 2.478 122.848 120.300 0.116 0.000 2.331 59 Y HA 0.303 4.854 4.550 0.001 0.000 0.338 59 Y C -0.171 175.772 175.900 0.073 0.000 0.992 59 Y CA -0.800 57.366 58.100 0.111 0.000 1.121 59 Y CB 1.351 39.858 38.460 0.077 0.000 1.184 59 Y HN 0.564 nan 8.280 nan 0.000 0.469 60 D N 2.143 122.655 120.400 0.188 0.000 2.229 60 D HA 0.151 4.791 4.640 0.001 0.000 0.249 60 D C -0.175 176.192 176.300 0.111 0.000 1.027 60 D CA -0.388 53.684 54.000 0.120 0.000 0.923 60 D CB 1.451 42.297 40.800 0.077 0.000 1.174 60 D HN 0.608 nan 8.370 nan 0.000 0.443 61 Q N 0.243 120.090 119.800 0.079 0.000 2.463 61 Q HA -0.164 4.177 4.340 0.001 0.000 0.299 61 Q C -0.946 175.091 176.000 0.061 0.000 1.353 61 Q CA 0.279 56.118 55.803 0.061 0.000 0.828 61 Q CB -0.596 28.173 28.738 0.052 0.000 1.157 61 Q HN 0.355 nan 8.270 nan 0.000 0.436 62 I N 1.698 122.306 120.570 0.062 0.000 2.315 62 I HA 0.326 4.496 4.170 0.001 0.000 0.291 62 I C -1.993 174.139 176.117 0.024 0.000 1.006 62 I CA -2.275 59.050 61.300 0.042 0.000 1.265 62 I CB 0.775 38.795 38.000 0.034 0.000 1.387 62 I HN 0.022 nan 8.210 nan 0.000 0.475 63 P HA 0.363 nan 4.420 nan 0.000 0.271 63 P C -0.598 176.704 177.300 0.004 0.000 1.220 63 P CA 0.083 63.190 63.100 0.012 0.000 0.768 63 P CB 0.666 32.371 31.700 0.009 0.000 0.848 64 I N 1.589 122.164 120.570 0.009 0.000 2.569 64 I HA 0.289 4.460 4.170 0.001 0.000 0.290 64 I C 0.170 176.297 176.117 0.017 0.000 1.088 64 I CA -0.816 60.488 61.300 0.006 0.000 1.047 64 I CB 2.592 40.594 38.000 0.004 0.000 1.237 64 I HN 0.256 nan 8.210 nan 0.000 0.421 65 E N 6.984 127.193 120.200 0.015 0.000 2.115 65 E HA 0.494 4.845 4.350 0.001 0.000 0.282 65 E C -1.278 175.344 176.600 0.035 0.000 0.987 65 E CA -0.523 55.894 56.400 0.027 0.000 0.797 65 E CB 1.121 30.831 29.700 0.016 0.000 1.086 65 E HN 0.478 nan 8.360 nan 0.000 0.397 66 I N 5.068 125.674 120.570 0.060 0.000 2.359 66 I HA 0.147 4.318 4.170 0.001 0.000 0.284 66 I C 0.019 176.188 176.117 0.087 0.000 1.018 66 I CA -0.687 60.645 61.300 0.053 0.000 1.173 66 I CB 1.302 39.324 38.000 0.036 0.000 1.326 66 I HN 0.766 nan 8.210 nan 0.000 0.462 67 C N 5.794 125.135 119.300 0.068 0.000 4.235 67 C HA -0.190 4.271 4.460 0.001 0.000 0.301 67 C C 1.593 176.684 174.990 0.167 0.000 1.409 67 C CA 0.687 59.759 59.018 0.089 0.000 2.024 67 C CB -2.260 25.519 27.740 0.065 0.000 1.286 67 C HN 1.329 nan 8.230 nan 0.000 0.746 68 G N -0.324 108.539 108.800 0.106 0.000 2.179 68 G HA2 -0.220 3.741 3.960 0.001 0.000 0.260 68 G HA3 -0.220 3.741 3.960 0.001 0.000 0.260 68 G C -0.085 174.793 174.900 -0.036 0.000 0.977 68 G CA 0.627 45.752 45.100 0.041 0.000 0.641 68 G HN 1.022 nan 8.290 nan 0.000 0.533 69 H N 0.670 119.741 119.070 0.001 0.000 2.466 69 H HA 0.372 4.928 4.556 0.001 0.000 0.338 69 H C 0.026 175.355 175.328 0.002 0.000 1.091 69 H CA -0.574 55.475 56.048 0.002 0.000 1.207 69 H CB 1.210 30.973 29.762 0.003 0.000 1.466 69 H HN 0.174 nan 8.280 nan 0.000 0.493 70 K N 1.820 122.264 120.400 0.072 0.000 2.276 70 K HA 0.528 4.849 4.320 0.001 0.000 0.283 70 K C -0.447 176.186 176.600 0.055 0.000 1.044 70 K CA -0.399 55.915 56.287 0.045 0.000 0.944 70 K CB 1.212 33.722 32.500 0.016 0.000 1.012 70 K HN 0.560 nan 8.250 nan 0.000 0.472 71 A N 3.513 126.358 122.820 0.042 0.000 2.454 71 A HA 0.755 5.076 4.320 0.001 0.000 0.302 71 A C -0.948 176.652 177.584 0.027 0.000 1.079 71 A CA -0.855 51.203 52.037 0.035 0.000 0.731 71 A CB 0.938 19.958 19.000 0.033 0.000 1.299 71 A HN 0.697 nan 8.150 nan 0.000 0.413 72 I N 1.273 121.858 120.570 0.026 0.000 2.497 72 I HA 0.629 4.800 4.170 0.001 0.000 0.284 72 I C 0.379 176.514 176.117 0.030 0.000 1.060 72 I CA -0.142 61.174 61.300 0.027 0.000 1.071 72 I CB 1.932 39.947 38.000 0.025 0.000 1.216 72 I HN 0.959 nan 8.210 nan 0.000 0.442 73 G N 3.259 112.081 108.800 0.035 0.000 2.494 73 G HA2 0.359 4.319 3.960 0.001 0.000 0.308 73 G HA3 0.359 4.319 3.960 0.001 0.000 0.308 73 G C -1.222 173.711 174.900 0.054 0.000 1.263 73 G CA -0.434 44.690 45.100 0.040 0.000 0.840 73 G HN 0.269 nan 8.290 nan 0.000 0.479 74 T N 0.459 115.046 114.554 0.055 0.000 2.851 74 T HA 0.501 4.852 4.350 0.001 0.000 0.298 74 T C -0.267 174.478 174.700 0.075 0.000 0.977 74 T CA 0.088 62.233 62.100 0.074 0.000 1.126 74 T CB 1.237 70.143 68.868 0.064 0.000 0.916 74 T HN 0.519 nan 8.240 nan 0.000 0.529 75 V N 5.274 125.254 119.914 0.110 0.000 2.531 75 V HA 0.418 4.539 4.120 0.001 0.000 0.301 75 V C -0.226 175.960 176.094 0.152 0.000 1.034 75 V CA -0.875 61.483 62.300 0.096 0.000 0.865 75 V CB 1.577 33.435 31.823 0.058 0.000 0.995 75 V HN 0.719 nan 8.190 nan 0.000 0.424 76 L N 5.160 126.444 121.223 0.101 0.000 2.307 76 L HA 0.691 5.031 4.340 0.001 0.000 0.282 76 L C -0.615 176.300 176.870 0.076 0.000 1.051 76 L CA -0.779 54.123 54.840 0.102 0.000 0.804 76 L CB 1.799 43.894 42.059 0.060 0.000 1.197 76 L HN 0.334 nan 8.230 nan 0.000 0.431 77 V N 2.118 122.085 119.914 0.089 0.000 2.448 77 V HA 0.933 5.054 4.120 0.001 0.000 0.295 77 V C 0.351 176.441 176.094 -0.007 0.000 1.025 77 V CA -0.220 62.098 62.300 0.031 0.000 0.859 77 V CB 1.241 33.089 31.823 0.041 0.000 0.988 77 V HN 1.021 nan 8.190 nan 0.000 0.431 78 G N 5.160 113.949 108.800 -0.018 0.000 2.341 78 G HA2 0.422 4.382 3.960 0.001 0.000 0.299 78 G HA3 0.422 4.382 3.960 0.001 0.000 0.299 78 G C -3.112 171.776 174.900 -0.020 0.000 1.274 78 G CA -0.493 44.593 45.100 -0.023 0.000 0.853 78 G HN 0.384 nan 8.290 nan 0.000 0.493 79 P HA 0.181 nan 4.420 nan 0.000 0.225 79 P C 0.359 177.649 177.300 -0.015 0.000 1.768 79 P CA 0.298 63.389 63.100 -0.014 0.000 0.943 79 P CB -0.263 31.433 31.700 -0.007 0.000 1.936 80 T N 2.086 116.629 114.554 -0.018 0.000 2.918 80 T HA 0.184 4.535 4.350 0.001 0.000 0.302 80 T C -0.920 173.768 174.700 -0.020 0.000 1.045 80 T CA -1.631 60.456 62.100 -0.022 0.000 1.114 80 T CB 0.438 69.292 68.868 -0.022 0.000 0.965 80 T HN 0.083 nan 8.240 nan 0.000 0.540 81 P HA 0.086 nan 4.420 nan 0.000 0.222 81 P C 0.237 177.526 177.300 -0.018 0.000 1.147 81 P CA 0.545 63.633 63.100 -0.018 0.000 0.790 81 P CB 0.217 31.905 31.700 -0.019 0.000 0.780 82 V N -0.527 119.375 119.914 -0.019 0.000 3.120 82 V HA 0.296 4.416 4.120 0.001 0.000 0.303 82 V C -1.376 174.707 176.094 -0.019 0.000 1.238 82 V CA -1.115 61.174 62.300 -0.018 0.000 1.008 82 V CB 2.179 33.992 31.823 -0.017 0.000 1.064 82 V HN -0.192 nan 8.190 nan 0.000 0.434 83 N N 4.799 123.488 118.700 -0.019 0.000 2.411 83 N HA 0.293 5.034 4.740 0.001 0.000 0.261 83 N C -0.345 175.154 175.510 -0.017 0.000 1.248 83 N CA 0.501 53.539 53.050 -0.019 0.000 0.885 83 N CB 0.359 38.835 38.487 -0.019 0.000 1.062 83 N HN 0.737 nan 8.380 nan 0.000 0.471 84 I N -0.798 119.761 120.570 -0.017 0.000 2.545 84 I HA 0.478 4.649 4.170 0.001 0.000 0.292 84 I C -0.726 175.383 176.117 -0.014 0.000 1.040 84 I CA -0.990 60.300 61.300 -0.017 0.000 1.068 84 I CB 1.722 39.709 38.000 -0.021 0.000 1.251 84 I HN 0.045 nan 8.210 nan 0.000 0.424 85 I N 5.385 125.947 120.570 -0.014 0.000 2.297 85 I HA 0.445 4.616 4.170 0.001 0.000 0.291 85 I C 0.956 177.066 176.117 -0.012 0.000 1.033 85 I CA 0.105 61.399 61.300 -0.010 0.000 1.253 85 I CB 0.563 38.557 38.000 -0.011 0.000 1.396 85 I HN 0.879 nan 8.210 nan 0.000 0.476 86 G N 5.728 114.523 108.800 -0.008 0.000 2.537 86 G HA2 0.374 4.335 3.960 0.001 0.000 0.297 86 G HA3 0.374 4.335 3.960 0.001 0.000 0.297 86 G C 0.869 175.765 174.900 -0.007 0.000 1.310 86 G CA -0.543 44.551 45.100 -0.009 0.000 1.027 86 G HN 0.577 nan 8.290 nan 0.000 0.505 87 R N 0.130 120.626 120.500 -0.006 0.000 2.152 87 R HA -0.131 4.210 4.340 0.001 0.000 0.232 87 R C 2.377 178.678 176.300 0.001 0.000 1.117 87 R CA 1.354 57.451 56.100 -0.004 0.000 0.981 87 R CB -0.163 30.134 30.300 -0.004 0.000 0.870 87 R HN 0.708 nan 8.270 nan 0.000 0.451 88 N N 1.308 120.011 118.700 0.005 0.000 2.205 88 N HA -0.197 4.543 4.740 0.001 0.000 0.186 88 N C 1.509 177.026 175.510 0.011 0.000 1.015 88 N CA 1.499 54.555 53.050 0.011 0.000 0.862 88 N CB -0.230 38.267 38.487 0.016 0.000 0.986 88 N HN 0.306 nan 8.380 nan 0.000 0.429 89 L N -0.269 120.959 121.223 0.009 0.000 2.425 89 L HA 0.218 4.559 4.340 0.001 0.000 0.215 89 L C 2.460 179.331 176.870 0.002 0.000 1.065 89 L CA -0.010 54.836 54.840 0.009 0.000 0.842 89 L CB -0.161 41.904 42.059 0.011 0.000 1.033 89 L HN -0.015 nan 8.230 nan 0.000 0.474 90 L N 0.333 121.553 121.223 -0.006 0.000 2.079 90 L HA -0.206 4.135 4.340 0.001 0.000 0.210 90 L C 2.855 179.716 176.870 -0.015 0.000 1.081 90 L CA 2.041 56.871 54.840 -0.017 0.000 0.752 90 L CB -1.043 41.005 42.059 -0.019 0.000 0.896 90 L HN 0.461 nan 8.230 nan 0.000 0.433 91 T N -3.192 111.359 114.554 -0.005 0.000 2.746 91 T HA -0.253 4.098 4.350 0.001 0.000 0.267 91 T C 1.779 176.482 174.700 0.005 0.000 1.039 91 T CA 1.148 63.247 62.100 -0.001 0.000 1.142 91 T CB -0.380 68.490 68.868 0.004 0.000 0.866 91 T HN 0.377 nan 8.240 nan 0.000 0.444 92 Q N 1.099 120.905 119.800 0.010 0.000 2.135 92 Q HA -0.009 4.332 4.340 0.001 0.000 0.204 92 Q C 2.444 178.462 176.000 0.031 0.000 0.981 92 Q CA 1.665 57.481 55.803 0.021 0.000 0.856 92 Q CB -0.525 28.228 28.738 0.025 0.000 0.902 92 Q HN 0.866 nan 8.270 nan 0.000 0.425 93 I N -3.689 116.892 120.570 0.018 0.000 3.735 93 I HA 0.310 4.480 4.170 0.001 0.000 0.310 93 I C 0.820 176.916 176.117 -0.035 0.000 1.270 93 I CA 0.586 61.897 61.300 0.018 0.000 1.207 93 I CB -0.153 37.831 38.000 -0.027 0.000 1.013 93 I HN 0.171 nan 8.210 nan 0.000 0.452 94 G N 1.206 109.995 108.800 -0.018 0.000 2.160 94 G HA2 -0.247 3.714 3.960 0.001 0.000 0.244 94 G HA3 -0.247 3.714 3.960 0.001 0.000 0.244 94 G C 0.185 175.057 174.900 -0.046 0.000 1.022 94 G CA -0.037 45.051 45.100 -0.020 0.000 0.741 94 G HN 0.522 nan 8.290 nan 0.000 0.508 95 C N 1.429 120.696 119.300 -0.055 0.000 2.637 95 C HA 0.685 5.146 4.460 0.001 0.000 0.418 95 C C 1.182 176.155 174.990 -0.028 0.000 1.319 95 C CA 0.770 59.755 59.018 -0.054 0.000 1.949 95 C CB -0.191 27.518 27.740 -0.052 0.000 2.639 95 C HN 0.940 nan 8.230 nan 0.000 0.594 96 T N 1.846 116.387 114.554 -0.022 0.000 2.896 96 T HA 0.662 5.013 4.350 0.001 0.000 0.297 96 T C -0.889 173.815 174.700 0.006 0.000 1.108 96 T CA -0.806 61.291 62.100 -0.006 0.000 1.004 96 T CB 0.776 69.640 68.868 -0.006 0.000 1.159 96 T HN 0.431 nan 8.240 nan 0.000 0.499 97 L N 2.232 123.472 121.223 0.030 0.000 2.312 97 L HA 0.546 4.887 4.340 0.001 0.000 0.281 97 L C 0.148 177.077 176.870 0.099 0.000 1.070 97 L CA -0.783 54.098 54.840 0.068 0.000 0.805 97 L CB 0.771 42.888 42.059 0.095 0.000 1.174 97 L HN 0.671 nan 8.230 nan 0.000 0.434 98 N N 3.551 122.326 118.700 0.125 0.000 2.310 98 N HA 0.611 5.352 4.740 0.001 0.000 0.292 98 N C -1.218 174.419 175.510 0.211 0.000 1.049 98 N CA -0.343 52.758 53.050 0.084 0.000 0.849 98 N CB 2.755 41.253 38.487 0.018 0.000 1.532 98 N HN 0.387 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.935 119.950 -0.025 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574