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 2j9d_1_K DATA FIRST_RESID -1 DATA SEQUENCE GSMKKVEAII RPEKLEIVKK ALSDAGYVGM TVSEVKGRGV XXXXXXXXXX DATA SEQUENCE XXXXVDLIPK VKIELVVKEE DVDNVIDIIC ENARTGNPGD GKIFVIPVER DATA SEQUENCE VVRVRTKEEG KEALLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.907 174.900 0.011 0.000 0.946 -1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 0 S N 1.834 117.541 115.700 0.012 0.000 2.523 0 S HA 0.670 5.140 4.470 -0.000 0.000 0.275 0 S C 0.490 175.098 174.600 0.013 0.000 1.281 0 S CA -0.441 57.766 58.200 0.011 0.000 1.050 0 S CB 0.149 63.355 63.200 0.010 0.000 0.937 0 S HN 0.449 nan 8.310 nan 0.000 0.492 1 M N 4.786 124.393 119.600 0.012 0.000 2.465 1 M HA 0.570 5.050 4.480 -0.000 0.000 0.316 1 M C -0.707 175.599 176.300 0.011 0.000 1.121 1 M CA -0.790 54.518 55.300 0.014 0.000 0.934 1 M CB 2.029 34.638 32.600 0.015 0.000 1.692 1 M HN 0.510 nan 8.290 nan 0.000 0.444 2 K N 1.665 122.071 120.400 0.009 0.000 2.422 2 K HA 0.477 4.797 4.320 -0.000 0.000 0.251 2 K C -1.001 175.602 176.600 0.005 0.000 0.933 2 K CA -0.728 55.563 56.287 0.007 0.000 0.798 2 K CB 2.962 35.464 32.500 0.003 0.000 1.238 2 K HN 0.568 nan 8.250 nan 0.000 0.428 3 K N 1.655 122.062 120.400 0.011 0.000 2.234 3 K HA 0.286 4.606 4.320 -0.000 0.000 0.277 3 K C -0.802 175.808 176.600 0.017 0.000 1.038 3 K CA -0.497 55.798 56.287 0.013 0.000 0.888 3 K CB 0.887 33.400 32.500 0.022 0.000 1.091 3 K HN 0.257 nan 8.250 nan 0.000 0.467 4 V N 5.218 125.130 119.914 -0.004 0.000 2.364 4 V HA 0.189 4.309 4.120 -0.000 0.000 0.272 4 V C -0.426 175.668 176.094 -0.001 0.000 1.036 4 V CA -0.494 61.798 62.300 -0.014 0.000 0.880 4 V CB 1.035 32.818 31.823 -0.066 0.000 0.991 4 V HN 0.820 nan 8.190 nan 0.000 0.460 5 E N 3.790 124.010 120.200 0.033 0.000 2.145 5 E HA 0.719 5.069 4.350 -0.000 0.000 0.270 5 E C -0.479 176.088 176.600 -0.054 0.000 0.906 5 E CA -0.559 55.865 56.400 0.040 0.000 0.761 5 E CB 2.218 32.015 29.700 0.162 0.000 1.116 5 E HN 0.735 nan 8.360 nan 0.000 0.408 6 A N 4.046 126.822 122.820 -0.075 0.000 2.331 6 A HA 0.579 4.899 4.320 -0.000 0.000 0.320 6 A C -0.562 176.963 177.584 -0.099 0.000 1.138 6 A CA -0.653 51.304 52.037 -0.134 0.000 0.790 6 A CB 0.472 19.409 19.000 -0.105 0.000 1.206 6 A HN 0.627 nan 8.150 nan 0.000 0.470 7 I N 4.269 124.756 120.570 -0.138 0.000 2.328 7 I HA 0.450 4.620 4.170 -0.000 0.000 0.287 7 I C -0.008 176.065 176.117 -0.074 0.000 1.012 7 I CA -0.154 61.102 61.300 -0.074 0.000 1.195 7 I CB 0.789 38.760 38.000 -0.047 0.000 1.350 7 I HN 0.713 nan 8.210 nan 0.000 0.464 8 I N 2.393 122.935 120.570 -0.047 0.000 3.322 8 I HA 0.619 4.789 4.170 -0.000 0.000 0.313 8 I C -0.483 175.619 176.117 -0.025 0.000 1.129 8 I CA -1.407 59.868 61.300 -0.041 0.000 0.963 8 I CB 1.647 39.622 38.000 -0.041 0.000 1.273 8 I HN 0.350 nan 8.210 nan 0.000 0.473 9 R N 1.713 122.200 120.500 -0.022 0.000 2.537 9 R HA 0.226 4.566 4.340 -0.000 0.000 0.280 9 R C -1.856 174.437 176.300 -0.011 0.000 1.058 9 R CA -1.086 55.005 56.100 -0.014 0.000 1.057 9 R CB 0.250 30.542 30.300 -0.013 0.000 0.973 9 R HN 0.457 nan 8.270 nan 0.000 0.438 10 P HA -0.176 nan 4.420 nan 0.000 0.218 10 P C 0.061 177.359 177.300 -0.004 0.000 1.148 10 P CA 1.240 64.337 63.100 -0.004 0.000 0.822 10 P CB 0.282 31.981 31.700 -0.002 0.000 0.784 11 E N -0.772 119.425 120.200 -0.005 0.000 2.478 11 E HA -0.081 4.269 4.350 -0.000 0.000 0.198 11 E C 1.449 178.046 176.600 -0.005 0.000 1.046 11 E CA 0.738 57.136 56.400 -0.004 0.000 0.870 11 E CB -0.527 29.170 29.700 -0.004 0.000 0.818 11 E HN 0.172 nan 8.360 nan 0.000 0.527 12 K N 0.154 120.550 120.400 -0.007 0.000 2.367 12 K HA 0.141 4.461 4.320 -0.000 0.000 0.194 12 K C 1.559 178.155 176.600 -0.007 0.000 1.027 12 K CA -0.052 56.230 56.287 -0.008 0.000 1.075 12 K CB 0.174 32.666 32.500 -0.013 0.000 0.845 12 K HN 0.168 nan 8.250 nan 0.000 0.529 13 L N 1.901 123.121 121.223 -0.005 0.000 2.012 13 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 13 L C 1.874 178.745 176.870 0.000 0.000 1.073 13 L CA 2.015 56.853 54.840 -0.003 0.000 0.748 13 L CB -0.273 41.785 42.059 -0.002 0.000 0.891 13 L HN 0.010 nan 8.230 nan 0.000 0.431 14 E N -0.244 119.957 120.200 0.001 0.000 2.051 14 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 14 E C 2.235 178.837 176.600 0.005 0.000 0.991 14 E CA 1.603 58.005 56.400 0.003 0.000 0.799 14 E CB -0.631 29.071 29.700 0.003 0.000 0.748 14 E HN 0.546 nan 8.360 nan 0.000 0.449 15 I N 0.646 121.218 120.570 0.003 0.000 2.202 15 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 15 I C 2.205 178.325 176.117 0.006 0.000 1.091 15 I CA 0.912 62.214 61.300 0.004 0.000 1.368 15 I CB -0.421 37.580 38.000 0.001 0.000 1.058 15 I HN -0.147 nan 8.210 nan 0.000 0.410 16 V N 0.731 120.647 119.914 0.003 0.000 2.295 16 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 16 V C 2.578 178.680 176.094 0.013 0.000 1.049 16 V CA 2.087 64.389 62.300 0.003 0.000 1.024 16 V CB -0.880 30.939 31.823 -0.008 0.000 0.648 16 V HN 0.382 nan 8.190 nan 0.000 0.447 17 K N -0.093 120.315 120.400 0.013 0.000 2.063 17 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 17 K C 2.302 178.919 176.600 0.029 0.000 1.048 17 K CA 1.840 58.140 56.287 0.021 0.000 0.928 17 K CB -0.190 32.319 32.500 0.016 0.000 0.713 17 K HN 0.356 nan 8.250 nan 0.000 0.442 18 K N 0.395 120.808 120.400 0.021 0.000 2.025 18 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 18 K C 2.050 178.667 176.600 0.028 0.000 1.049 18 K CA 1.270 57.570 56.287 0.020 0.000 0.933 18 K CB -0.127 32.381 32.500 0.013 0.000 0.714 18 K HN 0.134 nan 8.250 nan 0.000 0.438 19 A N 1.229 124.067 122.820 0.030 0.000 1.908 19 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 19 A C 2.139 179.767 177.584 0.073 0.000 1.181 19 A CA 1.492 53.553 52.037 0.040 0.000 0.627 19 A CB -0.740 18.279 19.000 0.032 0.000 0.818 19 A HN 0.337 nan 8.150 nan 0.000 0.445 20 L N -0.823 120.452 121.223 0.087 0.000 2.017 20 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 20 L C 2.978 179.946 176.870 0.164 0.000 1.073 20 L CA 1.627 56.568 54.840 0.168 0.000 0.745 20 L CB -0.449 41.683 42.059 0.123 0.000 0.894 20 L HN 0.526 nan 8.230 nan 0.000 0.432 21 S N -0.337 115.413 115.700 0.084 0.000 2.359 21 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 21 S C 1.643 176.247 174.600 0.006 0.000 1.035 21 S CA 1.755 59.980 58.200 0.042 0.000 1.018 21 S CB -0.249 62.967 63.200 0.027 0.000 0.876 21 S HN 0.397 nan 8.310 nan 0.000 0.448 22 D N 1.018 121.426 120.400 0.014 0.000 2.263 22 D HA 0.048 4.688 4.640 -0.000 0.000 0.208 22 D C 1.667 177.953 176.300 -0.024 0.000 0.971 22 D CA 1.106 55.104 54.000 -0.004 0.000 0.867 22 D CB -0.309 40.496 40.800 0.008 0.000 0.929 22 D HN 0.504 nan 8.370 nan 0.000 0.492 23 A N -0.777 122.035 122.820 -0.014 0.000 2.275 23 A HA 0.476 4.796 4.320 -0.000 0.000 0.212 23 A C 1.672 179.041 177.584 -0.359 0.000 1.201 23 A CA 0.867 52.856 52.037 -0.079 0.000 0.843 23 A CB 0.073 19.134 19.000 0.101 0.000 0.873 23 A HN 0.212 nan 8.150 nan 0.000 0.492 24 G N -1.979 106.643 108.800 -0.297 0.000 2.176 24 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.232 24 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.232 24 G C -0.097 174.560 174.900 -0.406 0.000 0.986 24 G CA 0.128 45.004 45.100 -0.372 0.000 0.643 24 G HN 0.494 nan 8.290 nan 0.000 0.522 25 Y N 1.041 121.341 120.300 -0.001 0.000 2.700 25 Y HA 0.439 4.989 4.550 -0.000 0.000 0.333 25 Y C 1.603 177.502 175.900 -0.000 0.000 1.036 25 Y CA -0.341 57.759 58.100 -0.000 0.000 1.287 25 Y CB 1.003 39.462 38.460 -0.001 0.000 1.132 25 Y HN 0.274 nan 8.280 nan 0.000 0.510 26 V N -0.579 119.392 119.914 0.095 0.000 2.949 26 V HA 0.346 4.465 4.120 -0.000 0.000 0.245 26 V C 1.118 177.246 176.094 0.058 0.000 1.086 26 V CA 0.542 62.877 62.300 0.058 0.000 1.097 26 V CB -0.271 31.566 31.823 0.022 0.000 0.762 26 V HN 0.653 nan 8.190 nan 0.000 0.470 27 G N 2.823 111.663 108.800 0.066 0.000 2.360 27 G HA2 0.592 4.552 3.960 -0.000 0.000 0.279 27 G HA3 0.592 4.552 3.960 -0.000 0.000 0.279 27 G C -0.489 174.441 174.900 0.051 0.000 1.189 27 G CA -0.135 44.995 45.100 0.051 0.000 0.941 27 G HN 0.758 nan 8.290 nan 0.000 0.445 28 M N 0.572 120.194 119.600 0.037 0.000 2.569 28 M HA 0.682 5.162 4.480 -0.000 0.000 0.279 28 M C -1.029 175.283 176.300 0.020 0.000 1.253 28 M CA -0.820 54.496 55.300 0.027 0.000 0.867 28 M CB 2.203 34.819 32.600 0.027 0.000 1.727 28 M HN 0.117 nan 8.290 nan 0.000 0.467 29 T N 1.587 116.151 114.554 0.016 0.000 2.824 29 T HA 0.717 5.067 4.350 -0.000 0.000 0.282 29 T C -1.004 173.703 174.700 0.012 0.000 0.993 29 T CA -0.598 61.510 62.100 0.014 0.000 0.967 29 T CB 1.906 70.783 68.868 0.014 0.000 0.960 29 T HN 0.528 nan 8.240 nan 0.000 0.441 30 V N 3.317 123.238 119.914 0.011 0.000 2.540 30 V HA 0.791 4.911 4.120 -0.000 0.000 0.302 30 V C -0.233 175.867 176.094 0.010 0.000 1.035 30 V CA -0.797 61.508 62.300 0.009 0.000 0.873 30 V CB 1.901 33.729 31.823 0.008 0.000 0.992 30 V HN 1.073 nan 8.190 nan 0.000 0.428 31 S N 2.493 118.200 115.700 0.011 0.000 2.549 31 S HA 0.652 5.122 4.470 -0.000 0.000 0.280 31 S C -0.991 173.616 174.600 0.011 0.000 1.109 31 S CA -1.020 57.186 58.200 0.011 0.000 0.905 31 S CB 2.046 65.255 63.200 0.014 0.000 1.081 31 S HN 0.662 nan 8.310 nan 0.000 0.477 32 E N 1.127 121.333 120.200 0.010 0.000 2.229 32 E HA 0.525 4.875 4.350 -0.000 0.000 0.283 32 E C 0.041 176.648 176.600 0.011 0.000 1.030 32 E CA -0.715 55.690 56.400 0.009 0.000 0.836 32 E CB 1.434 31.139 29.700 0.007 0.000 1.068 32 E HN 0.625 nan 8.360 nan 0.000 0.401 33 V N -0.097 119.824 119.914 0.013 0.000 3.156 33 V HA 0.610 4.730 4.120 -0.000 0.000 0.311 33 V C -0.876 175.227 176.094 0.014 0.000 1.208 33 V CA -1.106 61.203 62.300 0.016 0.000 1.063 33 V CB 2.058 33.895 31.823 0.024 0.000 1.098 33 V HN 0.479 nan 8.190 nan 0.000 0.452 34 K N 0.078 120.488 120.400 0.016 0.000 2.371 34 K HA 0.859 5.179 4.320 -0.000 0.000 0.251 34 K C -0.346 176.266 176.600 0.020 0.000 0.934 34 K CA -0.170 56.126 56.287 0.014 0.000 0.798 34 K CB 2.020 34.527 32.500 0.012 0.000 1.204 34 K HN 1.602 nan 8.250 nan 0.000 0.427 35 G N 1.355 110.167 108.800 0.019 0.000 2.352 35 G HA2 0.026 3.986 3.960 -0.000 0.000 0.305 35 G HA3 0.026 3.986 3.960 -0.000 0.000 0.305 35 G C -1.302 173.607 174.900 0.016 0.000 1.537 35 G CA -1.174 43.935 45.100 0.014 0.000 0.959 35 G HN 0.688 nan 8.290 nan 0.000 0.668 36 R N -0.172 120.335 120.500 0.011 0.000 2.738 36 R HA 0.738 5.078 4.340 -0.000 0.000 0.275 36 R C 0.507 176.816 176.300 0.014 0.000 1.121 36 R CA 0.287 56.393 56.100 0.011 0.000 1.207 36 R CB 0.923 31.227 30.300 0.006 0.000 1.141 36 R HN 2.449 nan 8.270 nan 0.000 0.571 37 G N -1.632 107.177 108.800 0.015 0.000 2.435 37 G HA2 0.409 4.369 3.960 -0.000 0.000 0.603 37 G HA3 0.409 4.369 3.960 -0.000 0.000 0.603 37 G C -1.401 173.513 174.900 0.024 0.000 1.496 37 G CA -0.554 44.557 45.100 0.018 0.000 0.896 37 G HN 1.094 nan 8.290 nan 0.000 0.657 54 D N -0.592 119.811 120.400 0.005 0.000 10.226 54 D HA -0.052 4.588 4.640 -0.000 0.000 0.359 54 D C -0.621 175.683 176.300 0.006 0.000 2.990 54 D CA 1.008 55.011 54.000 0.006 0.000 2.347 54 D CB -0.063 40.740 40.800 0.005 0.000 1.140 54 D HN 0.598 nan 8.370 nan 0.000 1.059 55 L N 1.515 122.742 121.223 0.007 0.000 2.290 55 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 55 L C 0.527 177.401 176.870 0.007 0.000 1.078 55 L CA -0.220 54.625 54.840 0.008 0.000 0.815 55 L CB -0.206 41.859 42.059 0.009 0.000 1.162 55 L HN 0.446 nan 8.230 nan 0.000 0.435 56 I N 1.050 121.624 120.570 0.007 0.000 2.957 56 I HA 0.634 4.804 4.170 -0.000 0.000 0.310 56 I C -2.558 173.562 176.117 0.005 0.000 1.063 56 I CA -2.792 58.511 61.300 0.005 0.000 1.033 56 I CB 1.974 39.976 38.000 0.003 0.000 1.230 56 I HN 0.283 nan 8.210 nan 0.000 0.447 57 P HA 0.218 nan 4.420 nan 0.000 0.268 57 P C -1.127 176.174 177.300 0.003 0.000 1.204 57 P CA -0.031 63.071 63.100 0.004 0.000 0.768 57 P CB 0.510 32.212 31.700 0.003 0.000 0.842 58 K N 1.227 121.630 120.400 0.004 0.000 2.466 58 K HA 0.620 4.940 4.320 -0.000 0.000 0.260 58 K C -1.176 175.425 176.600 0.002 0.000 1.011 58 K CA -0.958 55.330 56.287 0.002 0.000 0.871 58 K CB 2.003 34.505 32.500 0.003 0.000 1.404 58 K HN 0.056 nan 8.250 nan 0.000 0.450 59 V N 1.428 121.341 119.914 -0.002 0.000 2.495 59 V HA 0.342 4.462 4.120 -0.000 0.000 0.298 59 V C -0.276 175.816 176.094 -0.002 0.000 1.031 59 V CA -0.853 61.447 62.300 -0.001 0.000 0.871 59 V CB 1.844 33.665 31.823 -0.003 0.000 0.988 59 V HN 0.538 nan 8.190 nan 0.000 0.432 60 K N 5.430 125.834 120.400 0.006 0.000 2.263 60 K HA 0.591 4.911 4.320 -0.000 0.000 0.272 60 K C -1.125 175.478 176.600 0.006 0.000 1.033 60 K CA -0.456 55.837 56.287 0.010 0.000 0.884 60 K CB 0.886 33.403 32.500 0.029 0.000 1.107 60 K HN 0.608 nan 8.250 nan 0.000 0.460 61 I N 3.716 124.283 120.570 -0.004 0.000 2.359 61 I HA 0.218 4.388 4.170 -0.000 0.000 0.294 61 I C -0.212 175.903 176.117 -0.002 0.000 0.987 61 I CA -0.575 60.722 61.300 -0.005 0.000 1.225 61 I CB 1.658 39.649 38.000 -0.015 0.000 1.366 61 I HN 0.515 nan 8.210 nan 0.000 0.466 62 E N 6.758 126.961 120.200 0.005 0.000 2.191 62 E HA 0.589 4.939 4.350 -0.000 0.000 0.263 62 E C -1.547 175.055 176.600 0.003 0.000 0.881 62 E CA -0.748 55.658 56.400 0.009 0.000 0.757 62 E CB 2.358 32.069 29.700 0.019 0.000 1.147 62 E HN 0.291 nan 8.360 nan 0.000 0.414 63 L N 2.541 123.760 121.223 -0.007 0.000 2.409 63 L HA 0.385 4.725 4.340 -0.000 0.000 0.272 63 L C -0.755 176.111 176.870 -0.008 0.000 0.980 63 L CA -0.851 53.984 54.840 -0.009 0.000 0.826 63 L CB 1.824 43.859 42.059 -0.039 0.000 1.268 63 L HN 0.281 nan 8.230 nan 0.000 0.407 64 V N 3.946 123.866 119.914 0.010 0.000 2.383 64 V HA 0.733 4.853 4.120 -0.000 0.000 0.275 64 V C 0.016 176.124 176.094 0.023 0.000 1.036 64 V CA -0.533 61.775 62.300 0.013 0.000 0.889 64 V CB 1.556 33.389 31.823 0.018 0.000 0.985 64 V HN 0.585 nan 8.190 nan 0.000 0.459 65 V N 2.153 122.076 119.914 0.015 0.000 3.130 65 V HA 0.639 4.759 4.120 -0.000 0.000 0.310 65 V C -0.303 175.810 176.094 0.033 0.000 1.158 65 V CA -1.507 60.815 62.300 0.036 0.000 1.029 65 V CB 1.887 33.712 31.823 0.003 0.000 1.057 65 V HN 0.680 nan 8.190 nan 0.000 0.436 66 K N 0.919 121.351 120.400 0.053 0.000 2.485 66 K HA 0.039 4.359 4.320 -0.000 0.000 0.277 66 K C 1.226 177.844 176.600 0.030 0.000 0.990 66 K CA 0.811 57.122 56.287 0.041 0.000 0.994 66 K CB 0.724 33.254 32.500 0.050 0.000 0.906 66 K HN 0.969 nan 8.250 nan 0.000 0.488 67 E N 2.996 123.208 120.200 0.021 0.000 2.130 67 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 67 E C 1.359 177.969 176.600 0.016 0.000 0.998 67 E CA 1.804 58.212 56.400 0.013 0.000 0.806 67 E CB 0.163 29.870 29.700 0.012 0.000 0.738 67 E HN 0.672 nan 8.360 nan 0.000 0.459 68 E N -0.149 120.067 120.200 0.026 0.000 2.265 68 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 68 E C 1.043 177.668 176.600 0.043 0.000 0.996 68 E CA 1.171 57.590 56.400 0.031 0.000 0.832 68 E CB -0.042 29.678 29.700 0.034 0.000 0.756 68 E HN 0.325 nan 8.360 nan 0.000 0.491 69 D N 0.773 121.205 120.400 0.053 0.000 2.350 69 D HA 0.027 4.667 4.640 -0.000 0.000 0.213 69 D C 1.867 178.148 176.300 -0.032 0.000 1.031 69 D CA 0.126 54.171 54.000 0.074 0.000 0.861 69 D CB 0.751 41.657 40.800 0.177 0.000 0.926 69 D HN 0.088 nan 8.370 nan 0.000 0.520 70 V N 1.587 121.479 119.914 -0.036 0.000 2.295 70 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 70 V C 2.000 178.054 176.094 -0.067 0.000 1.049 70 V CA 1.643 63.903 62.300 -0.067 0.000 1.024 70 V CB -0.230 31.572 31.823 -0.035 0.000 0.648 70 V HN 0.081 nan 8.190 nan 0.000 0.447 71 D N -0.010 120.371 120.400 -0.033 0.000 2.123 71 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 71 D C 2.059 178.341 176.300 -0.030 0.000 0.992 71 D CA 1.635 55.621 54.000 -0.025 0.000 0.833 71 D CB -0.427 40.370 40.800 -0.005 0.000 0.954 71 D HN 0.423 nan 8.370 nan 0.000 0.455 72 N N 0.360 119.050 118.700 -0.017 0.000 2.120 72 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 72 N C 1.791 177.261 175.510 -0.067 0.000 1.024 72 N CA 0.808 53.863 53.050 0.008 0.000 0.852 72 N CB -0.187 38.366 38.487 0.110 0.000 1.003 72 N HN -0.051 nan 8.380 nan 0.000 0.424 73 V N 1.047 120.825 119.914 -0.227 0.000 2.287 73 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 73 V C 2.292 178.283 176.094 -0.172 0.000 1.053 73 V CA 1.524 63.614 62.300 -0.349 0.000 1.027 73 V CB -0.502 31.028 31.823 -0.488 0.000 0.646 73 V HN 0.334 nan 8.190 nan 0.000 0.447 74 I N 0.197 120.693 120.570 -0.124 0.000 2.208 74 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 74 I C 2.329 178.409 176.117 -0.061 0.000 1.097 74 I CA 2.201 63.450 61.300 -0.086 0.000 1.363 74 I CB -0.443 37.517 38.000 -0.066 0.000 1.051 74 I HN 0.381 nan 8.210 nan 0.000 0.413 75 D N 1.062 121.435 120.400 -0.044 0.000 2.097 75 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 75 D C 2.165 178.453 176.300 -0.019 0.000 0.989 75 D CA 1.320 55.306 54.000 -0.024 0.000 0.827 75 D CB -0.003 40.792 40.800 -0.008 0.000 0.966 75 D HN 0.242 nan 8.370 nan 0.000 0.456 76 I N 0.170 120.731 120.570 -0.015 0.000 2.163 76 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 76 I C 2.262 178.369 176.117 -0.016 0.000 1.085 76 I CA 0.836 62.136 61.300 0.000 0.000 1.347 76 I CB -0.232 37.786 38.000 0.029 0.000 1.044 76 I HN 0.138 nan 8.210 nan 0.000 0.408 77 I N -0.147 120.399 120.570 -0.040 0.000 2.142 77 I HA -0.335 3.835 4.170 -0.000 0.000 0.240 77 I C 2.691 178.784 176.117 -0.040 0.000 1.078 77 I CA 1.303 62.576 61.300 -0.045 0.000 1.343 77 I CB -0.409 37.551 38.000 -0.068 0.000 1.046 77 I HN 0.361 nan 8.210 nan 0.000 0.405 78 C N 0.526 119.800 119.300 -0.043 0.000 2.413 78 C HA -0.137 4.323 4.460 -0.000 0.000 0.276 78 C C 2.762 177.736 174.990 -0.026 0.000 1.236 78 C CA 0.682 59.677 59.018 -0.039 0.000 1.735 78 C CB -0.985 26.732 27.740 -0.038 0.000 2.031 78 C HN 0.482 nan 8.230 nan 0.000 0.474 79 E N 1.044 121.233 120.200 -0.019 0.000 2.085 79 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 79 E C 1.549 178.143 176.600 -0.010 0.000 0.994 79 E CA 1.453 57.846 56.400 -0.011 0.000 0.801 79 E CB -0.553 29.144 29.700 -0.004 0.000 0.743 79 E HN 0.714 nan 8.360 nan 0.000 0.453 80 N N -0.157 118.537 118.700 -0.010 0.000 2.405 80 N HA 0.042 4.782 4.740 -0.000 0.000 0.175 80 N C 1.365 176.868 175.510 -0.013 0.000 1.051 80 N CA 0.753 53.798 53.050 -0.008 0.000 0.899 80 N CB 0.293 38.779 38.487 -0.002 0.000 1.000 80 N HN 0.081 nan 8.380 nan 0.000 0.451 81 A N 1.099 123.907 122.820 -0.020 0.000 2.095 81 A HA 0.057 4.377 4.320 -0.000 0.000 0.212 81 A C 0.862 178.431 177.584 -0.024 0.000 1.162 81 A CA -0.088 51.935 52.037 -0.024 0.000 0.753 81 A CB -0.165 18.814 19.000 -0.036 0.000 0.840 81 A HN 0.287 nan 8.150 nan 0.000 0.468 82 R N 0.150 120.637 120.500 -0.022 0.000 2.594 82 R HA 0.353 4.693 4.340 -0.000 0.000 0.272 82 R C 0.450 176.741 176.300 -0.015 0.000 1.074 82 R CA 0.783 56.871 56.100 -0.021 0.000 1.105 82 R CB 0.127 30.415 30.300 -0.020 0.000 1.008 82 R HN 0.141 nan 8.270 nan 0.000 0.472 83 T N -2.187 112.358 114.554 -0.014 0.000 2.969 83 T HA 0.264 4.614 4.350 -0.000 0.000 0.258 83 T C 1.271 175.965 174.700 -0.010 0.000 0.962 83 T CA 0.216 62.310 62.100 -0.011 0.000 0.903 83 T CB 0.471 69.333 68.868 -0.010 0.000 1.177 83 T HN 0.927 nan 8.240 nan 0.000 0.511 84 G N 1.522 110.315 108.800 -0.011 0.000 2.175 84 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 84 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 84 G C -0.249 174.646 174.900 -0.008 0.000 0.982 84 G CA -0.074 45.021 45.100 -0.009 0.000 0.641 84 G HN 0.740 nan 8.290 nan 0.000 0.527 85 N N 1.166 119.860 118.700 -0.009 0.000 2.443 85 N HA 0.621 5.361 4.740 -0.000 0.000 0.293 85 N C -2.850 172.655 175.510 -0.009 0.000 1.159 85 N CA -1.785 51.260 53.050 -0.008 0.000 0.904 85 N CB 1.467 39.950 38.487 -0.007 0.000 1.214 85 N HN -0.008 nan 8.380 nan 0.000 0.513 86 P HA 0.109 nan 4.420 nan 0.000 0.266 86 P C 0.620 177.915 177.300 -0.008 0.000 1.195 86 P CA 0.565 63.660 63.100 -0.007 0.000 0.768 86 P CB 0.464 32.161 31.700 -0.004 0.000 0.838 87 G N 2.210 111.003 108.800 -0.011 0.000 2.148 87 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.203 87 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.203 87 G C 0.748 175.637 174.900 -0.019 0.000 0.993 87 G CA 0.048 45.141 45.100 -0.012 0.000 0.661 87 G HN 0.437 nan 8.290 nan 0.000 0.518 88 D N 0.499 120.885 120.400 -0.024 0.000 2.219 88 D HA 0.388 5.028 4.640 -0.000 0.000 0.205 88 D C 1.827 178.100 176.300 -0.045 0.000 0.970 88 D CA 2.621 56.602 54.000 -0.031 0.000 0.851 88 D CB 0.005 40.787 40.800 -0.030 0.000 0.943 88 D HN 1.692 nan 8.370 nan 0.000 0.488 89 G N -0.775 107.993 108.800 -0.053 0.000 2.409 89 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.421 89 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.421 89 G C -0.979 173.847 174.900 -0.122 0.000 1.259 89 G CA -0.763 44.289 45.100 -0.080 0.000 1.011 89 G HN 0.141 nan 8.290 nan 0.000 0.497 90 K N -1.015 119.260 120.400 -0.210 0.000 2.508 90 K HA 0.739 5.059 4.320 -0.000 0.000 0.260 90 K C -0.780 175.505 176.600 -0.526 0.000 0.949 90 K CA -0.724 55.356 56.287 -0.345 0.000 0.834 90 K CB 2.226 34.493 32.500 -0.388 0.000 1.365 90 K HN 0.534 nan 8.250 nan 0.000 0.437 91 I N 2.667 122.927 120.570 -0.517 0.000 2.509 91 I HA 0.456 4.626 4.170 -0.000 0.000 0.293 91 I C -1.134 174.688 176.117 -0.492 0.000 1.020 91 I CA -0.807 60.220 61.300 -0.455 0.000 1.088 91 I CB 1.042 38.916 38.000 -0.209 0.000 1.267 91 I HN 0.348 nan 8.210 nan 0.000 0.430 92 F N 4.744 124.682 119.950 -0.020 0.000 2.508 92 F HA 0.584 5.111 4.527 0.000 0.000 0.325 92 F C -0.104 175.683 175.800 -0.022 0.000 1.090 92 F CA -1.123 56.867 58.000 -0.018 0.000 0.945 92 F CB 1.742 40.733 39.000 -0.014 0.000 1.156 92 F HN -0.061 nan 8.300 nan 0.000 0.463 93 V N 4.557 124.578 119.914 0.179 0.000 2.384 93 V HA 0.499 4.619 4.120 -0.000 0.000 0.287 93 V C -0.193 175.945 176.094 0.073 0.000 1.020 93 V CA -0.632 61.719 62.300 0.087 0.000 0.850 93 V CB 1.558 33.408 31.823 0.045 0.000 0.987 93 V HN 0.573 nan 8.190 nan 0.000 0.436 94 I N 7.064 127.665 120.570 0.052 0.000 2.465 94 I HA 0.435 4.605 4.170 -0.000 0.000 0.291 94 I C -2.307 173.819 176.117 0.016 0.000 1.014 94 I CA -2.200 59.117 61.300 0.027 0.000 1.093 94 I CB 2.961 40.976 38.000 0.024 0.000 1.267 94 I HN 0.427 nan 8.210 nan 0.000 0.431 95 P HA 0.069 nan 4.420 nan 0.000 0.268 95 P C -0.794 176.510 177.300 0.006 0.000 1.204 95 P CA -0.023 63.081 63.100 0.007 0.000 0.768 95 P CB 1.075 32.777 31.700 0.003 0.000 0.842 96 V N 4.197 124.116 119.914 0.007 0.000 2.378 96 V HA 0.150 4.270 4.120 -0.000 0.000 0.288 96 V C 1.338 177.436 176.094 0.006 0.000 1.016 96 V CA -0.115 62.189 62.300 0.007 0.000 0.840 96 V CB 1.199 33.027 31.823 0.009 0.000 0.994 96 V HN 0.534 nan 8.190 nan 0.000 0.431 97 E N 3.448 123.651 120.200 0.005 0.000 2.299 97 E HA 0.161 4.511 4.350 -0.000 0.000 0.193 97 E C 0.386 176.990 176.600 0.005 0.000 0.998 97 E CA 0.480 56.882 56.400 0.004 0.000 0.851 97 E CB 0.496 30.198 29.700 0.002 0.000 0.795 97 E HN 0.505 nan 8.360 nan 0.000 0.492 98 R N -0.138 120.366 120.500 0.006 0.000 2.604 98 R HA 0.403 4.743 4.340 -0.000 0.000 0.270 98 R C -1.685 174.620 176.300 0.008 0.000 1.052 98 R CA -0.481 55.623 56.100 0.007 0.000 0.902 98 R CB 2.553 32.856 30.300 0.005 0.000 1.233 98 R HN -0.172 nan 8.270 nan 0.000 0.455 99 V N 2.795 122.714 119.914 0.009 0.000 2.588 99 V HA 0.573 4.693 4.120 -0.000 0.000 0.304 99 V C -0.714 175.386 176.094 0.009 0.000 1.042 99 V CA -0.789 61.517 62.300 0.010 0.000 0.877 99 V CB 2.086 33.916 31.823 0.013 0.000 0.996 99 V HN 0.440 nan 8.190 nan 0.000 0.425 100 V N 4.213 124.132 119.914 0.009 0.000 2.638 100 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 100 V C -0.056 176.043 176.094 0.008 0.000 1.052 100 V CA -0.879 61.425 62.300 0.008 0.000 0.885 100 V CB 2.051 33.878 31.823 0.006 0.000 0.999 100 V HN 0.909 nan 8.190 nan 0.000 0.424 101 R N 3.050 123.554 120.500 0.008 0.000 2.234 101 R HA 0.415 4.755 4.340 -0.000 0.000 0.324 101 R C 0.564 176.868 176.300 0.007 0.000 1.054 101 R CA -0.282 55.822 56.100 0.008 0.000 0.912 101 R CB 1.385 31.690 30.300 0.008 0.000 1.030 101 R HN 0.585 nan 8.270 nan 0.000 0.455 102 V N 5.949 125.867 119.914 0.006 0.000 2.287 102 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 102 V C 2.387 178.483 176.094 0.005 0.000 1.053 102 V CA 2.496 64.799 62.300 0.005 0.000 1.027 102 V CB -0.669 31.158 31.823 0.006 0.000 0.646 102 V HN 0.841 nan 8.190 nan 0.000 0.447 103 R N 0.948 121.451 120.500 0.005 0.000 2.153 103 R HA -0.077 4.263 4.340 -0.000 0.000 0.218 103 R C 1.879 178.181 176.300 0.004 0.000 1.072 103 R CA 1.658 57.760 56.100 0.004 0.000 0.990 103 R CB -0.683 29.619 30.300 0.004 0.000 0.889 103 R HN 0.614 nan 8.270 nan 0.000 0.452 104 T N -3.147 111.410 114.554 0.004 0.000 2.971 104 T HA 0.291 4.641 4.350 -0.000 0.000 0.252 104 T C 0.712 175.414 174.700 0.004 0.000 1.022 104 T CA -0.232 61.870 62.100 0.004 0.000 0.980 104 T CB 0.195 69.065 68.868 0.004 0.000 1.044 104 T HN 0.259 nan 8.240 nan 0.000 0.501 105 K N 1.060 121.463 120.400 0.004 0.000 3.193 105 K HA -0.168 4.152 4.320 -0.000 0.000 0.294 105 K C -0.431 176.172 176.600 0.005 0.000 1.185 105 K CA 0.755 57.045 56.287 0.004 0.000 0.866 105 K CB -1.395 31.108 32.500 0.004 0.000 1.227 105 K HN 0.678 nan 8.250 nan 0.000 0.467 106 E N 0.992 121.195 120.200 0.005 0.000 2.436 106 E HA -0.000 4.350 4.350 -0.000 0.000 0.262 106 E C 0.270 176.874 176.600 0.006 0.000 1.063 106 E CA 0.522 56.925 56.400 0.005 0.000 0.944 106 E CB 0.550 30.253 29.700 0.006 0.000 0.950 106 E HN 0.129 nan 8.360 nan 0.000 0.444 107 E N 0.202 120.406 120.200 0.006 0.000 2.316 107 E HA 0.454 4.804 4.350 -0.000 0.000 0.258 107 E C 0.397 177.002 176.600 0.009 0.000 0.952 107 E CA -0.393 56.011 56.400 0.007 0.000 0.818 107 E CB 1.620 31.324 29.700 0.006 0.000 1.260 107 E HN 0.647 nan 8.360 nan 0.000 0.416 108 G N 1.554 110.360 108.800 0.010 0.000 2.564 108 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.273 108 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.273 108 G C 0.725 175.633 174.900 0.014 0.000 1.242 108 G CA 0.796 45.903 45.100 0.011 0.000 0.951 108 G HN 0.687 nan 8.290 nan 0.000 0.564 109 K N 0.205 120.614 120.400 0.014 0.000 2.147 109 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 109 K C 1.975 178.584 176.600 0.014 0.000 1.049 109 K CA 2.254 58.552 56.287 0.017 0.000 0.936 109 K CB -0.165 32.345 32.500 0.017 0.000 0.722 109 K HN 0.467 nan 8.250 nan 0.000 0.446 110 E N 1.350 121.557 120.200 0.011 0.000 2.153 110 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 110 E C 2.028 178.634 176.600 0.010 0.000 0.988 110 E CA 1.457 57.863 56.400 0.009 0.000 0.811 110 E CB -0.267 29.438 29.700 0.007 0.000 0.746 110 E HN 0.524 nan 8.360 nan 0.000 0.466 111 A N 0.143 122.969 122.820 0.011 0.000 2.015 111 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 111 A C 1.918 179.511 177.584 0.014 0.000 1.163 111 A CA 0.880 52.924 52.037 0.011 0.000 0.646 111 A CB -0.232 18.775 19.000 0.011 0.000 0.806 111 A HN 0.210 nan 8.150 nan 0.000 0.448 112 L N -0.423 120.810 121.223 0.018 0.000 2.554 112 L HA 0.152 4.492 4.340 -0.000 0.000 0.225 112 L C 0.105 176.987 176.870 0.020 0.000 1.104 112 L CA -0.328 54.526 54.840 0.023 0.000 0.866 112 L CB -0.032 42.046 42.059 0.032 0.000 1.047 112 L HN 0.177 nan 8.230 nan 0.000 0.468 113 L N 3.313 124.545 121.223 0.014 0.000 2.546 113 L HA -0.008 4.332 4.340 -0.000 0.000 0.272 113 L C 0.906 177.779 176.870 0.006 0.000 1.327 113 L CA 1.063 55.908 54.840 0.008 0.000 1.199 113 L CB -1.345 40.718 42.059 0.005 0.000 1.401 113 L HN 0.426 nan 8.230 nan 0.000 0.440 114 E N 0.000 120.204 120.200 0.007 0.000 2.725 114 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 114 E CA 0.000 56.404 56.400 0.007 0.000 0.976 114 E CB 0.000 29.708 29.700 0.013 0.000 0.812 114 E HN 0.000 nan 8.360 nan 0.000 0.440