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 3cf5_1_R DATA FIRST_RESID 4 DATA SEQUENCE PSAGSHHNDK LHFKKGDTVI VLSGKHKGQT GKVLLALPRD QKVVVEGVNV DATA SEQUENCE ITKNVKPSMT NPQGGQEQRE LALHASKVAL VDPETGKATR VRKQIVDGKK DATA SEQUENCE VRVAVASGKT 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.296 177.300 -0.006 0.000 1.155 4 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 4 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 5 S N 0.849 116.537 115.700 -0.020 0.000 4.155 5 S HA -0.082 4.388 4.470 0.000 0.000 0.539 5 S C 0.655 175.215 174.600 -0.067 0.000 1.841 5 S CA 2.383 60.551 58.200 -0.052 0.000 4.215 5 S CB -1.429 61.757 63.200 -0.024 0.000 0.531 5 S HN 1.876 nan 8.310 nan 0.000 0.461 6 A N -0.333 122.455 122.820 -0.053 0.000 2.432 6 A HA 0.503 4.823 4.320 0.000 0.000 0.684 6 A C 1.290 178.839 177.584 -0.057 0.000 0.151 6 A CA 0.763 52.775 52.037 -0.043 0.000 0.058 6 A CB -1.758 17.220 19.000 -0.038 0.000 3.959 6 A HN 2.725 nan 8.150 nan 0.000 0.546 7 G N 1.968 110.760 108.800 -0.014 0.000 2.465 7 G HA2 -0.087 3.873 3.960 0.000 0.000 0.324 7 G HA3 -0.087 3.873 3.960 0.000 0.000 0.324 7 G C 1.333 176.221 174.900 -0.020 0.000 0.847 7 G CA 1.914 47.002 45.100 -0.020 0.000 0.858 7 G HN 2.567 nan 8.290 nan 0.000 0.505 8 S N -1.664 113.993 115.700 -0.071 0.000 2.483 8 S HA 0.020 4.490 4.470 0.000 0.000 0.221 8 S C 1.755 176.351 174.600 -0.006 0.000 1.030 8 S CA 0.640 58.797 58.200 -0.071 0.000 0.925 8 S CB -0.295 62.818 63.200 -0.145 0.000 0.795 8 S HN 0.589 nan 8.310 nan 0.000 0.511 9 H N 0.983 120.105 119.070 0.087 0.000 2.505 9 H HA -0.154 4.402 4.556 0.000 0.000 0.295 9 H C 1.328 176.779 175.328 0.206 0.000 1.121 9 H CA 2.012 58.142 56.048 0.138 0.000 1.217 9 H CB -0.260 29.607 29.762 0.176 0.000 1.357 9 H HN 0.588 nan 8.280 nan 0.000 0.533 10 H N -0.553 118.573 119.070 0.093 0.000 2.639 10 H HA 0.079 4.635 4.556 0.000 0.000 0.267 10 H C 0.466 175.797 175.328 0.006 0.000 0.958 10 H CA 0.348 56.425 56.048 0.048 0.000 1.221 10 H CB 0.371 30.154 29.762 0.035 0.000 1.446 10 H HN 0.388 nan 8.280 nan 0.000 0.512 11 N N 1.869 120.631 118.700 0.103 0.000 2.744 11 N HA -0.172 4.568 4.740 0.000 0.000 0.263 11 N C -1.359 174.161 175.510 0.018 0.000 1.150 11 N CA 0.241 53.310 53.050 0.031 0.000 0.668 11 N CB -0.987 37.510 38.487 0.015 0.000 0.908 11 N HN 0.409 nan 8.380 nan 0.000 0.562 12 D N 0.620 121.023 120.400 0.004 0.000 3.570 12 D HA -0.231 4.409 4.640 0.000 0.000 0.192 12 D C -0.713 175.558 176.300 -0.048 0.000 1.244 12 D CA 1.335 55.319 54.000 -0.027 0.000 0.628 12 D CB -0.159 40.619 40.800 -0.037 0.000 0.998 12 D HN 0.448 nan 8.370 nan 0.000 0.439 13 K N 0.866 121.239 120.400 -0.046 0.000 2.426 13 K HA 0.415 4.735 4.320 0.000 0.000 0.254 13 K C -0.343 176.152 176.600 -0.176 0.000 0.936 13 K CA -0.911 55.326 56.287 -0.084 0.000 0.801 13 K CB 1.904 34.381 32.500 -0.038 0.000 1.139 13 K HN 0.202 nan 8.250 nan 0.000 0.424 14 L N 4.178 125.234 121.223 -0.277 0.000 2.275 14 L HA 0.267 4.607 4.340 0.000 0.000 0.288 14 L C 0.319 176.940 176.870 -0.415 0.000 1.046 14 L CA -0.832 53.676 54.840 -0.553 0.000 0.805 14 L CB 0.543 42.167 42.059 -0.724 0.000 1.193 14 L HN 0.656 nan 8.230 nan 0.000 0.426 15 H N 2.634 121.663 119.070 -0.068 0.000 2.794 15 H HA 0.472 5.028 4.556 0.000 0.000 0.256 15 H C -0.835 174.688 175.328 0.326 0.000 1.637 15 H CA -1.140 54.989 56.048 0.134 0.000 1.222 15 H CB -0.840 29.059 29.762 0.228 0.000 1.545 15 H HN 0.361 nan 8.280 nan 0.000 0.518 16 F N -2.689 117.352 119.950 0.150 0.000 2.838 16 F HA 0.397 4.924 4.527 0.000 0.000 0.327 16 F C -1.672 174.163 175.800 0.059 0.000 1.132 16 F CA -1.552 56.518 58.000 0.117 0.000 0.931 16 F CB 0.851 39.950 39.000 0.164 0.000 1.279 16 F HN -0.077 nan 8.300 nan 0.000 0.456 17 K N 1.952 122.477 120.400 0.207 0.000 2.087 17 K HA 0.337 4.657 4.320 0.000 0.000 0.255 17 K C 0.717 177.424 176.600 0.178 0.000 0.988 17 K CA -0.890 55.459 56.287 0.103 0.000 0.915 17 K CB 1.043 33.588 32.500 0.076 0.000 1.043 17 K HN 0.699 nan 8.250 nan 0.000 0.457 18 K N 0.874 121.332 120.400 0.096 0.000 2.589 18 K HA -0.113 4.207 4.320 0.000 0.000 0.195 18 K C 0.674 177.334 176.600 0.101 0.000 1.040 18 K CA 1.681 58.031 56.287 0.105 0.000 0.950 18 K CB -0.211 32.321 32.500 0.053 0.000 0.781 18 K HN 0.791 nan 8.250 nan 0.000 0.486 19 G N 0.018 108.879 108.800 0.100 0.000 2.945 19 G HA2 0.031 3.991 3.960 0.000 0.000 0.225 19 G HA3 0.031 3.991 3.960 0.000 0.000 0.225 19 G C -0.371 174.573 174.900 0.074 0.000 1.046 19 G CA -0.382 44.763 45.100 0.074 0.000 0.842 19 G HN 0.218 nan 8.290 nan 0.000 0.543 20 D N 1.217 121.680 120.400 0.105 0.000 2.362 20 D HA 0.321 4.961 4.640 0.000 0.000 0.238 20 D C 0.368 176.695 176.300 0.045 0.000 1.212 20 D CA 0.698 54.748 54.000 0.083 0.000 0.902 20 D CB 0.848 41.721 40.800 0.123 0.000 1.180 20 D HN -0.101 nan 8.370 nan 0.000 0.445 21 T N 0.255 114.821 114.554 0.021 0.000 2.928 21 T HA 0.578 4.928 4.350 0.000 0.000 0.284 21 T C -0.176 174.505 174.700 -0.032 0.000 1.008 21 T CA -0.535 61.562 62.100 -0.005 0.000 1.057 21 T CB 1.101 69.968 68.868 -0.002 0.000 1.018 21 T HN 0.025 nan 8.240 nan 0.000 0.493 22 V N 2.504 122.380 119.914 -0.063 0.000 3.147 22 V HA 0.503 4.623 4.120 0.000 0.000 0.306 22 V C -1.314 174.727 176.094 -0.088 0.000 1.209 22 V CA -1.202 61.035 62.300 -0.105 0.000 1.023 22 V CB 2.079 33.772 31.823 -0.218 0.000 1.059 22 V HN 0.815 nan 8.190 nan 0.000 0.435 23 I N 0.876 121.393 120.570 -0.087 0.000 2.377 23 I HA 0.554 4.724 4.170 0.000 0.000 0.293 23 I C 0.079 176.156 176.117 -0.067 0.000 0.987 23 I CA -0.861 60.402 61.300 -0.062 0.000 1.185 23 I CB 1.204 39.177 38.000 -0.045 0.000 1.341 23 I HN 0.209 nan 8.210 nan 0.000 0.455 24 V N 6.747 126.635 119.914 -0.042 0.000 2.229 24 V HA 0.131 4.251 4.120 0.000 0.000 0.245 24 V C 0.556 176.643 176.094 -0.011 0.000 1.243 24 V CA -0.436 61.846 62.300 -0.031 0.000 1.176 24 V CB -0.755 31.070 31.823 0.004 0.000 1.323 24 V HN 0.613 nan 8.190 nan 0.000 0.499 25 L N 2.248 123.457 121.223 -0.022 0.000 2.479 25 L HA 0.746 5.086 4.340 0.000 0.000 0.249 25 L C 0.330 177.201 176.870 0.001 0.000 1.178 25 L CA -0.180 54.654 54.840 -0.010 0.000 0.811 25 L CB 0.130 42.178 42.059 -0.018 0.000 1.187 25 L HN 0.699 nan 8.230 nan 0.000 0.480 26 S N -0.272 115.433 115.700 0.009 0.000 3.392 26 S HA 0.186 4.656 4.470 0.000 0.000 0.856 26 S C 0.341 174.955 174.600 0.023 0.000 1.165 26 S CA 1.284 59.494 58.200 0.017 0.000 0.983 26 S CB -1.701 61.512 63.200 0.021 0.000 0.672 26 S HN 3.059 nan 8.310 nan 0.000 0.271 27 G N 3.674 112.491 108.800 0.028 0.000 2.915 27 G HA2 -0.201 3.759 3.960 0.000 0.000 0.337 27 G HA3 -0.201 3.759 3.960 0.000 0.000 0.337 27 G C -0.145 174.794 174.900 0.065 0.000 1.477 27 G CA 0.487 45.610 45.100 0.038 0.000 0.916 27 G HN 1.489 nan 8.290 nan 0.000 0.550 28 K N -0.003 120.463 120.400 0.110 0.000 2.230 28 K HA 0.322 4.642 4.320 0.000 0.000 0.253 28 K C 1.109 177.892 176.600 0.305 0.000 1.008 28 K CA 0.330 56.712 56.287 0.158 0.000 0.910 28 K CB -0.029 32.580 32.500 0.182 0.000 0.994 28 K HN 0.986 nan 8.250 nan 0.000 0.495 29 H N -0.703 118.355 119.070 -0.021 0.000 3.151 29 H HA -0.120 4.436 4.556 0.000 0.000 0.230 29 H C -0.802 174.510 175.328 -0.026 0.000 1.186 29 H CA 0.689 56.722 56.048 -0.025 0.000 1.124 29 H CB -1.390 28.353 29.762 -0.031 0.000 1.208 29 H HN 0.587 nan 8.280 nan 0.000 0.318 30 K N 0.914 121.355 120.400 0.069 0.000 2.530 30 K HA 0.141 4.461 4.320 0.000 0.000 0.280 30 K C 1.545 178.154 176.600 0.016 0.000 1.004 30 K CA 1.031 57.337 56.287 0.032 0.000 1.071 30 K CB 0.338 32.846 32.500 0.014 0.000 0.876 30 K HN 0.452 nan 8.250 nan 0.000 0.487 31 G N 1.525 110.329 108.800 0.006 0.000 2.270 31 G HA2 -0.382 3.578 3.960 0.000 0.000 0.268 31 G HA3 -0.382 3.578 3.960 0.000 0.000 0.268 31 G C 0.246 175.145 174.900 -0.001 0.000 0.982 31 G CA 0.350 45.448 45.100 -0.004 0.000 0.628 31 G HN 0.675 nan 8.290 nan 0.000 0.544 32 Q N 0.672 120.481 119.800 0.015 0.000 2.395 32 Q HA 0.455 4.795 4.340 0.000 0.000 0.271 32 Q C 0.447 176.451 176.000 0.006 0.000 1.026 32 Q CA 1.274 57.088 55.803 0.018 0.000 0.900 32 Q CB 0.635 29.406 28.738 0.056 0.000 1.266 32 Q HN 0.396 nan 8.270 nan 0.000 0.430 33 T N 0.267 114.820 114.554 -0.001 0.000 2.742 33 T HA 0.867 5.217 4.350 0.000 0.000 0.282 33 T C -0.882 173.811 174.700 -0.011 0.000 1.025 33 T CA 0.147 62.238 62.100 -0.015 0.000 1.020 33 T CB 1.858 70.715 68.868 -0.018 0.000 1.317 33 T HN 0.837 nan 8.240 nan 0.000 0.538 34 G N 0.973 109.762 108.800 -0.019 0.000 2.321 34 G HA2 0.344 4.304 3.960 0.000 0.000 0.298 34 G HA3 0.344 4.304 3.960 0.000 0.000 0.298 34 G C -1.581 173.310 174.900 -0.015 0.000 1.385 34 G CA -0.801 44.292 45.100 -0.012 0.000 0.856 34 G HN 0.755 nan 8.290 nan 0.000 0.584 35 K N 0.257 120.656 120.400 -0.002 0.000 2.326 35 K HA 0.511 4.831 4.320 0.000 0.000 0.275 35 K C 0.508 177.117 176.600 0.015 0.000 1.018 35 K CA -0.514 55.779 56.287 0.009 0.000 0.962 35 K CB 0.910 33.419 32.500 0.015 0.000 0.953 35 K HN 0.323 nan 8.250 nan 0.000 0.475 36 V N 5.587 125.524 119.914 0.038 0.000 2.924 36 V HA 0.016 4.136 4.120 0.000 0.000 0.305 36 V C 1.128 177.261 176.094 0.065 0.000 1.073 36 V CA 0.257 62.600 62.300 0.070 0.000 1.098 36 V CB 1.058 32.980 31.823 0.166 0.000 1.000 36 V HN 0.826 nan 8.190 nan 0.000 0.484 37 L N 2.953 124.216 121.223 0.067 0.000 2.966 37 L HA 0.420 4.760 4.340 0.000 0.000 0.262 37 L C -0.100 176.802 176.870 0.053 0.000 1.068 37 L CA 0.206 55.075 54.840 0.048 0.000 1.004 37 L CB 0.444 42.521 42.059 0.030 0.000 1.629 37 L HN 0.332 nan 8.230 nan 0.000 0.542 38 L N 1.202 122.467 121.223 0.070 0.000 2.446 38 L HA 0.592 4.932 4.340 0.000 0.000 0.268 38 L C -0.615 176.312 176.870 0.095 0.000 0.975 38 L CA -0.362 54.515 54.840 0.062 0.000 0.848 38 L CB 2.146 44.230 42.059 0.042 0.000 1.225 38 L HN 0.001 nan 8.230 nan 0.000 0.410 39 A N 6.049 128.908 122.820 0.065 0.000 2.478 39 A HA 0.549 4.869 4.320 0.000 0.000 0.327 39 A C -0.372 177.203 177.584 -0.014 0.000 1.431 39 A CA -0.239 51.815 52.037 0.029 0.000 1.014 39 A CB -0.136 18.832 19.000 -0.054 0.000 1.143 39 A HN 0.685 nan 8.150 nan 0.000 0.532 40 L N 5.602 126.831 121.223 0.011 0.000 2.353 40 L HA 0.261 4.601 4.340 0.000 0.000 0.269 40 L C -1.211 175.642 176.870 -0.029 0.000 1.085 40 L CA -1.770 53.068 54.840 -0.004 0.000 0.938 40 L CB 1.565 43.635 42.059 0.019 0.000 1.312 40 L HN 0.557 nan 8.230 nan 0.000 0.429 41 P HA -0.218 nan 4.420 nan 0.000 0.213 41 P C 1.173 178.432 177.300 -0.067 0.000 1.170 41 P CA 1.558 64.597 63.100 -0.103 0.000 0.902 41 P CB 0.271 31.907 31.700 -0.106 0.000 0.789 42 R N -0.010 120.462 120.500 -0.047 0.000 2.082 42 R HA -0.095 4.245 4.340 0.000 0.000 0.234 42 R C 2.252 178.532 176.300 -0.033 0.000 1.136 42 R CA 1.806 57.883 56.100 -0.037 0.000 0.935 42 R CB -1.055 29.227 30.300 -0.029 0.000 0.842 42 R HN 0.223 nan 8.270 nan 0.000 0.430 43 D N 0.263 120.651 120.400 -0.020 0.000 2.363 43 D HA -0.063 4.577 4.640 0.000 0.000 0.220 43 D C -0.016 176.285 176.300 0.003 0.000 0.994 43 D CA 0.462 54.457 54.000 -0.008 0.000 0.890 43 D CB 0.188 40.998 40.800 0.016 0.000 0.906 43 D HN 0.045 nan 8.370 nan 0.000 0.530 44 Q N 0.290 120.087 119.800 -0.005 0.000 2.464 44 Q HA -0.145 4.195 4.340 0.000 0.000 0.304 44 Q C -1.054 175.038 176.000 0.153 0.000 1.401 44 Q CA 0.648 56.464 55.803 0.021 0.000 0.806 44 Q CB -0.919 27.762 28.738 -0.094 0.000 1.134 44 Q HN 0.104 nan 8.270 nan 0.000 0.411 45 K N -0.141 120.328 120.400 0.116 0.000 2.270 45 K HA 0.722 5.042 4.320 0.000 0.000 0.255 45 K C -0.559 176.115 176.600 0.124 0.000 0.936 45 K CA -0.799 55.555 56.287 0.112 0.000 0.809 45 K CB 2.083 34.625 32.500 0.071 0.000 1.131 45 K HN 0.014 nan 8.250 nan 0.000 0.427 46 V N 2.164 122.141 119.914 0.105 0.000 2.588 46 V HA 0.357 4.477 4.120 0.000 0.000 0.304 46 V C -0.434 175.686 176.094 0.043 0.000 1.042 46 V CA -1.027 61.354 62.300 0.135 0.000 0.877 46 V CB 2.175 34.066 31.823 0.113 0.000 0.996 46 V HN 0.415 nan 8.190 nan 0.000 0.425 47 V N 5.394 125.342 119.914 0.056 0.000 2.284 47 V HA 0.392 4.512 4.120 0.000 0.000 0.274 47 V C -0.213 175.887 176.094 0.011 0.000 1.023 47 V CA -0.376 61.934 62.300 0.017 0.000 0.808 47 V CB 1.461 33.297 31.823 0.021 0.000 1.035 47 V HN 0.633 nan 8.190 nan 0.000 0.445 48 V N 3.914 123.816 119.914 -0.020 0.000 2.483 48 V HA 0.312 4.432 4.120 0.000 0.000 0.295 48 V C 1.298 177.382 176.094 -0.017 0.000 1.035 48 V CA -0.540 61.745 62.300 -0.025 0.000 0.896 48 V CB 1.879 33.668 31.823 -0.056 0.000 0.986 48 V HN 0.851 nan 8.190 nan 0.000 0.447 49 E N 2.855 123.052 120.200 -0.005 0.000 2.448 49 E HA -0.175 4.175 4.350 0.000 0.000 0.203 49 E C 1.786 178.391 176.600 0.009 0.000 1.046 49 E CA 1.004 57.405 56.400 0.002 0.000 0.871 49 E CB 0.062 29.765 29.700 0.006 0.000 0.790 49 E HN 0.943 nan 8.360 nan 0.000 0.545 50 G N 1.660 110.464 108.800 0.006 0.000 2.879 50 G HA2 -0.201 3.759 3.960 0.000 0.000 0.200 50 G HA3 -0.201 3.759 3.960 0.000 0.000 0.200 50 G C 0.698 175.647 174.900 0.082 0.000 1.437 50 G CA 0.030 45.153 45.100 0.039 0.000 0.835 50 G HN 0.120 nan 8.290 nan 0.000 0.640 51 V N 1.922 121.851 119.914 0.026 0.000 2.720 51 V HA 0.060 4.180 4.120 0.000 0.000 0.307 51 V C 0.543 176.653 176.094 0.027 0.000 1.071 51 V CA 0.221 62.498 62.300 -0.038 0.000 1.199 51 V CB 0.790 32.358 31.823 -0.426 0.000 0.900 51 V HN 0.555 nan 8.190 nan 0.000 0.494 52 N N 2.625 121.388 118.700 0.104 0.000 2.653 52 N HA 0.787 5.527 4.740 0.000 0.000 0.294 52 N C -1.421 174.112 175.510 0.039 0.000 1.305 52 N CA -0.376 52.705 53.050 0.051 0.000 0.827 52 N CB 2.298 40.816 38.487 0.051 0.000 1.415 52 N HN 0.367 nan 8.380 nan 0.000 0.546 53 V N 1.221 121.148 119.914 0.022 0.000 3.098 53 V HA 0.367 4.487 4.120 0.000 0.000 0.294 53 V C -1.149 174.952 176.094 0.012 0.000 1.351 53 V CA -0.723 61.586 62.300 0.015 0.000 0.999 53 V CB 2.362 34.187 31.823 0.003 0.000 1.104 53 V HN 0.482 nan 8.190 nan 0.000 0.438 54 I N 2.841 123.418 120.570 0.011 0.000 2.503 54 I HA 0.259 4.429 4.170 0.000 0.000 0.277 54 I C 0.316 176.437 176.117 0.006 0.000 1.078 54 I CA 0.109 61.414 61.300 0.008 0.000 1.184 54 I CB 1.136 39.141 38.000 0.008 0.000 1.353 54 I HN 0.668 nan 8.210 nan 0.000 0.490 55 T N 6.459 121.016 114.554 0.004 0.000 2.743 55 T HA 0.289 4.639 4.350 0.000 0.000 0.293 55 T C 0.356 175.058 174.700 0.003 0.000 0.945 55 T CA -0.618 61.484 62.100 0.003 0.000 1.030 55 T CB 0.318 69.187 68.868 0.002 0.000 0.912 55 T HN 0.480 nan 8.240 nan 0.000 0.483 56 K N 4.637 125.039 120.400 0.003 0.000 2.322 56 K HA 0.241 4.561 4.320 0.000 0.000 0.283 56 K C -0.072 176.530 176.600 0.003 0.000 1.042 56 K CA -0.792 55.497 56.287 0.003 0.000 0.958 56 K CB 0.489 32.991 32.500 0.003 0.000 0.984 56 K HN 0.397 nan 8.250 nan 0.000 0.473 57 N N 2.273 120.975 118.700 0.002 0.000 2.472 57 N HA 0.065 4.805 4.740 0.000 0.000 0.277 57 N C -0.741 174.770 175.510 0.002 0.000 1.081 57 N CA -0.436 52.615 53.050 0.002 0.000 0.973 57 N CB 1.278 39.766 38.487 0.002 0.000 1.105 57 N HN 0.329 nan 8.380 nan 0.000 0.470 58 V N 4.988 124.903 119.914 0.002 0.000 2.229 58 V HA 0.109 4.229 4.120 0.000 0.000 0.245 58 V C 0.585 176.680 176.094 0.002 0.000 1.243 58 V CA 0.139 62.440 62.300 0.002 0.000 1.176 58 V CB -0.486 31.338 31.823 0.002 0.000 1.323 58 V HN 0.364 nan 8.190 nan 0.000 0.499 59 K N 4.671 125.072 120.400 0.002 0.000 2.961 59 K HA 0.351 4.671 4.320 0.000 0.000 0.187 59 K C -2.308 174.293 176.600 0.001 0.000 1.110 59 K CA -1.955 54.333 56.287 0.002 0.000 0.968 59 K CB 1.235 33.736 32.500 0.002 0.000 1.287 59 K HN 0.321 nan 8.250 nan 0.000 0.578 60 P HA -0.123 nan 4.420 nan 0.000 0.226 60 P C 0.125 177.426 177.300 0.001 0.000 1.275 60 P CA 0.532 63.633 63.100 0.001 0.000 0.772 60 P CB 0.245 31.946 31.700 0.001 0.000 0.766 61 S N -0.030 115.671 115.700 0.001 0.000 3.911 61 S HA 0.035 4.505 4.470 0.000 0.000 0.188 61 S C 0.358 174.959 174.600 0.001 0.000 1.147 61 S CA 0.533 58.733 58.200 0.001 0.000 0.961 61 S CB -1.372 61.829 63.200 0.001 0.000 1.582 61 S HN 0.133 nan 8.310 nan 0.000 0.458 62 M N 1.696 121.296 119.600 0.001 0.000 3.231 62 M HA 0.182 4.662 4.480 0.000 0.000 0.231 62 M C 0.282 176.583 176.300 0.001 0.000 1.136 62 M CA -0.336 54.965 55.300 0.001 0.000 0.990 62 M CB -0.992 31.609 32.600 0.001 0.000 1.291 62 M HN 0.231 nan 8.290 nan 0.000 0.565 63 T N 2.512 117.067 114.554 0.001 0.000 1.523 63 T HA -0.184 4.166 4.350 0.000 0.000 0.647 63 T C 0.533 175.234 174.700 0.001 0.000 0.953 63 T CA 0.445 62.545 62.100 0.001 0.000 3.437 63 T CB -1.273 67.596 68.868 0.001 0.000 1.965 63 T HN 0.752 nan 8.240 nan 0.000 0.376 64 N N 0.671 119.371 118.700 0.001 0.000 2.688 64 N HA -0.176 4.564 4.740 0.000 0.000 0.258 64 N C -1.156 174.355 175.510 0.001 0.000 1.016 64 N CA 0.596 53.646 53.050 0.001 0.000 0.747 64 N CB -0.884 37.604 38.487 0.001 0.000 0.895 64 N HN 0.468 nan 8.380 nan 0.000 0.543 65 P HA -0.318 nan 4.420 nan 0.000 0.224 65 P C 0.718 178.018 177.300 0.001 0.000 1.031 65 P CA 2.288 65.389 63.100 0.001 0.000 1.031 65 P CB -0.091 31.610 31.700 0.001 0.000 0.742 66 Q N -2.077 117.724 119.800 0.001 0.000 2.435 66 Q HA -0.199 4.141 4.340 0.000 0.000 0.286 66 Q C 0.156 176.156 176.000 0.001 0.000 1.229 66 Q CA 0.072 55.876 55.803 0.001 0.000 0.884 66 Q CB -1.770 26.968 28.738 0.001 0.000 1.245 66 Q HN 0.428 nan 8.270 nan 0.000 0.488 67 G N -0.315 108.486 108.800 0.001 0.000 2.334 67 G HA2 0.409 4.369 3.960 0.000 0.000 0.261 67 G HA3 0.409 4.369 3.960 0.000 0.000 0.261 67 G C 0.561 175.462 174.900 0.002 0.000 1.257 67 G CA 0.105 45.206 45.100 0.002 0.000 0.935 67 G HN 0.415 nan 8.290 nan 0.000 0.480 68 G N 1.260 110.061 108.800 0.002 0.000 3.267 68 G HA2 0.602 4.562 3.960 0.000 0.000 0.200 68 G HA3 0.602 4.562 3.960 0.000 0.000 0.200 68 G C -0.437 174.464 174.900 0.002 0.000 1.603 68 G CA -0.421 44.680 45.100 0.002 0.000 0.753 68 G HN 0.640 nan 8.290 nan 0.000 0.755 69 Q N -0.148 119.654 119.800 0.002 0.000 2.295 69 Q HA 0.400 4.740 4.340 0.000 0.000 0.268 69 Q C -1.628 174.374 176.000 0.003 0.000 1.010 69 Q CA -0.442 55.363 55.803 0.003 0.000 0.856 69 Q CB 2.993 31.733 28.738 0.003 0.000 1.349 69 Q HN 0.509 nan 8.270 nan 0.000 0.412 70 E N 1.196 121.398 120.200 0.003 0.000 2.239 70 E HA 0.251 4.601 4.350 0.000 0.000 0.261 70 E C -0.911 175.691 176.600 0.005 0.000 1.016 70 E CA -0.810 55.593 56.400 0.004 0.000 0.882 70 E CB 1.626 31.328 29.700 0.003 0.000 1.190 70 E HN 0.372 nan 8.360 nan 0.000 0.415 71 Q N 1.807 121.610 119.800 0.005 0.000 2.241 71 Q HA 0.393 4.733 4.340 0.000 0.000 0.254 71 Q C -1.081 174.922 176.000 0.006 0.000 0.917 71 Q CA -0.230 55.577 55.803 0.007 0.000 0.919 71 Q CB 0.996 29.738 28.738 0.007 0.000 1.237 71 Q HN 0.433 nan 8.270 nan 0.000 0.434 72 R N 1.931 122.434 120.500 0.006 0.000 2.579 72 R HA 0.187 4.527 4.340 0.000 0.000 0.260 72 R C -1.287 175.013 176.300 -0.000 0.000 1.103 72 R CA -0.722 55.380 56.100 0.003 0.000 0.942 72 R CB 1.457 31.758 30.300 0.001 0.000 1.251 72 R HN 0.644 nan 8.270 nan 0.000 0.450 73 E N 2.419 122.618 120.200 -0.003 0.000 2.373 73 E HA 0.123 4.473 4.350 0.000 0.000 0.267 73 E C -0.668 175.918 176.600 -0.023 0.000 1.032 73 E CA -0.461 55.932 56.400 -0.012 0.000 0.889 73 E CB 1.032 30.725 29.700 -0.011 0.000 0.984 73 E HN 0.195 nan 8.360 nan 0.000 0.425 74 L N 1.952 123.149 121.223 -0.044 0.000 2.345 74 L HA 0.441 4.781 4.340 0.000 0.000 0.274 74 L C -0.092 176.726 176.870 -0.087 0.000 0.999 74 L CA -0.593 54.214 54.840 -0.055 0.000 0.849 74 L CB 0.916 42.943 42.059 -0.054 0.000 1.220 74 L HN 0.593 nan 8.230 nan 0.000 0.422 75 A N 4.962 127.742 122.820 -0.066 0.000 2.641 75 A HA 0.317 4.637 4.320 0.000 0.000 0.239 75 A C -0.135 177.356 177.584 -0.156 0.000 1.123 75 A CA 0.835 52.826 52.037 -0.077 0.000 0.822 75 A CB -0.022 18.959 19.000 -0.032 0.000 1.050 75 A HN 0.847 nan 8.150 nan 0.000 0.520 76 L N -1.659 119.461 121.223 -0.173 0.000 2.485 76 L HA 0.456 4.796 4.340 0.000 0.000 0.245 76 L C 0.343 177.054 176.870 -0.264 0.000 1.137 76 L CA -1.227 53.404 54.840 -0.348 0.000 0.954 76 L CB 1.177 43.082 42.059 -0.257 0.000 1.560 76 L HN 0.900 nan 8.230 nan 0.000 0.403 77 H N -0.136 118.938 119.070 0.006 0.000 3.664 77 H HA 0.386 4.942 4.556 0.000 0.000 0.191 77 H C 0.149 175.532 175.328 0.093 0.000 1.583 77 H CA -0.039 56.023 56.048 0.022 0.000 1.543 77 H CB 0.128 29.874 29.762 -0.027 0.000 0.687 77 H HN 0.532 nan 8.280 nan 0.000 0.729 78 A N 0.955 123.947 122.820 0.286 0.000 2.579 78 A HA 0.130 4.450 4.320 0.000 0.000 0.273 78 A C 1.113 178.825 177.584 0.212 0.000 1.363 78 A CA 0.227 52.469 52.037 0.342 0.000 0.953 78 A CB -0.778 18.492 19.000 0.450 0.000 1.034 78 A HN 0.498 nan 8.150 nan 0.000 0.536 79 S N -0.231 115.550 115.700 0.134 0.000 2.501 79 S HA 0.071 4.541 4.470 0.000 0.000 0.220 79 S C 0.694 175.298 174.600 0.008 0.000 0.997 79 S CA 0.266 58.502 58.200 0.060 0.000 0.919 79 S CB -0.209 62.996 63.200 0.009 0.000 0.778 79 S HN 0.693 nan 8.310 nan 0.000 0.523 80 K N 0.597 120.987 120.400 -0.017 0.000 2.208 80 K HA 0.734 5.054 4.320 0.000 0.000 0.247 80 K C -1.124 175.417 176.600 -0.098 0.000 0.953 80 K CA -0.912 55.329 56.287 -0.077 0.000 0.837 80 K CB 1.420 33.835 32.500 -0.141 0.000 1.131 80 K HN -0.105 nan 8.250 nan 0.000 0.431 81 V N 1.870 121.709 119.914 -0.126 0.000 2.427 81 V HA 0.487 4.607 4.120 0.000 0.000 0.286 81 V C -0.066 175.897 176.094 -0.218 0.000 1.034 81 V CA -0.889 61.307 62.300 -0.173 0.000 0.893 81 V CB 1.200 32.953 31.823 -0.117 0.000 0.982 81 V HN 1.003 nan 8.190 nan 0.000 0.452 82 A N 6.803 129.434 122.820 -0.316 0.000 2.572 82 A HA 0.305 4.625 4.320 0.000 0.000 0.256 82 A C 0.346 177.890 177.584 -0.066 0.000 1.041 82 A CA -0.029 51.914 52.037 -0.156 0.000 0.790 82 A CB -1.085 17.847 19.000 -0.113 0.000 0.947 82 A HN 1.455 nan 8.150 nan 0.000 0.518 83 L N 0.497 121.700 121.223 -0.034 0.000 2.559 83 L HA -0.067 4.273 4.340 0.000 0.000 0.434 83 L C -0.250 176.607 176.870 -0.021 0.000 1.034 83 L CA 0.577 55.412 54.840 -0.008 0.000 1.062 83 L CB -1.415 40.670 42.059 0.042 0.000 0.157 83 L HN 0.819 nan 8.230 nan 0.000 0.634 84 V N 0.742 120.648 119.914 -0.013 0.000 2.966 84 V HA 0.388 4.508 4.120 0.000 0.000 0.288 84 V C -0.101 175.989 176.094 -0.007 0.000 1.380 84 V CA 0.096 62.388 62.300 -0.014 0.000 0.966 84 V CB 1.841 33.650 31.823 -0.023 0.000 1.115 84 V HN 1.145 nan 8.190 nan 0.000 0.436 85 D N 2.345 122.743 120.400 -0.004 0.000 2.473 85 D HA 0.133 4.773 4.640 0.000 0.000 0.230 85 D C -1.497 174.802 176.300 -0.003 0.000 1.097 85 D CA 0.348 54.347 54.000 -0.001 0.000 0.861 85 D CB 0.111 40.912 40.800 0.003 0.000 1.114 85 D HN 0.515 nan 8.370 nan 0.000 0.500 86 P HA 0.177 nan 4.420 nan 0.000 0.253 86 P C -0.233 177.063 177.300 -0.006 0.000 1.260 86 P CA 0.452 63.549 63.100 -0.005 0.000 0.800 86 P CB 0.324 32.021 31.700 -0.005 0.000 1.162 87 E N -3.007 117.189 120.200 -0.008 0.000 4.153 87 E HA -0.133 4.217 4.350 0.000 0.000 0.376 87 E C 0.055 176.647 176.600 -0.012 0.000 0.598 87 E CA 1.294 57.688 56.400 -0.009 0.000 1.343 87 E CB -2.150 27.546 29.700 -0.007 0.000 1.793 87 E HN 0.441 nan 8.360 nan 0.000 0.392 88 T N -1.198 113.348 114.554 -0.013 0.000 2.887 88 T HA 0.616 4.966 4.350 0.000 0.000 0.288 88 T C 0.733 175.421 174.700 -0.020 0.000 1.021 88 T CA -0.320 61.771 62.100 -0.015 0.000 1.000 88 T CB 2.034 70.895 68.868 -0.012 0.000 1.034 88 T HN 0.325 nan 8.240 nan 0.000 0.467 89 G N 1.742 110.527 108.800 -0.026 0.000 2.391 89 G HA2 0.267 4.227 3.960 0.000 0.000 0.231 89 G HA3 0.267 4.227 3.960 0.000 0.000 0.231 89 G C -0.272 174.611 174.900 -0.029 0.000 1.107 89 G CA -0.156 44.923 45.100 -0.034 0.000 0.863 89 G HN 1.095 nan 8.290 nan 0.000 0.482 90 K N 1.404 121.784 120.400 -0.034 0.000 2.535 90 K HA 0.703 5.023 4.320 0.000 0.000 0.251 90 K C 0.094 176.678 176.600 -0.026 0.000 0.942 90 K CA -0.529 55.744 56.287 -0.023 0.000 0.798 90 K CB 1.649 34.140 32.500 -0.014 0.000 1.267 90 K HN 0.663 nan 8.250 nan 0.000 0.434 91 A N 1.898 124.707 122.820 -0.018 0.000 2.262 91 A HA 0.517 4.837 4.320 0.000 0.000 0.275 91 A C -0.034 177.548 177.584 -0.003 0.000 1.402 91 A CA 0.458 52.487 52.037 -0.015 0.000 0.817 91 A CB -0.153 18.842 19.000 -0.007 0.000 1.271 91 A HN 0.992 nan 8.150 nan 0.000 0.520 92 T N -3.606 110.953 114.554 0.007 0.000 3.193 92 T HA 0.606 4.956 4.350 0.000 0.000 0.332 92 T C -0.133 174.577 174.700 0.017 0.000 1.208 92 T CA -0.183 61.926 62.100 0.016 0.000 1.080 92 T CB 1.496 70.381 68.868 0.028 0.000 1.180 92 T HN 1.106 nan 8.240 nan 0.000 0.469 93 R N 1.186 121.695 120.500 0.014 0.000 3.372 93 R HA 0.342 4.682 4.340 0.000 0.000 0.150 93 R C -0.597 175.710 176.300 0.012 0.000 0.739 93 R CA -0.091 56.017 56.100 0.013 0.000 1.041 93 R CB 0.014 30.319 30.300 0.009 0.000 1.530 93 R HN 0.434 nan 8.270 nan 0.000 0.534 94 V N 3.994 123.914 119.914 0.011 0.000 2.446 94 V HA 0.194 4.314 4.120 0.000 0.000 0.276 94 V C -0.053 176.048 176.094 0.012 0.000 1.030 94 V CA 0.182 62.488 62.300 0.010 0.000 1.033 94 V CB 0.570 32.397 31.823 0.008 0.000 0.993 94 V HN 0.301 nan 8.190 nan 0.000 0.477 95 R N 4.153 124.659 120.500 0.011 0.000 3.055 95 R HA 0.891 5.231 4.340 0.000 0.000 0.231 95 R C 0.027 176.332 176.300 0.009 0.000 1.443 95 R CA -0.816 55.291 56.100 0.012 0.000 1.063 95 R CB 1.221 31.529 30.300 0.013 0.000 1.514 95 R HN 0.795 nan 8.270 nan 0.000 0.510 96 K N -1.532 118.873 120.400 0.009 0.000 5.110 96 K HA 0.051 4.371 4.320 0.000 0.000 0.710 96 K C -1.513 175.092 176.600 0.007 0.000 0.824 96 K CA -0.812 55.479 56.287 0.007 0.000 0.983 96 K CB 0.287 32.791 32.500 0.007 0.000 1.935 96 K HN 0.621 nan 8.250 nan 0.000 0.950 97 Q N 0.260 120.065 119.800 0.007 0.000 2.687 97 Q HA 0.738 5.078 4.340 0.000 0.000 0.305 97 Q C -0.580 175.424 176.000 0.007 0.000 1.006 97 Q CA -1.152 54.655 55.803 0.007 0.000 0.763 97 Q CB 2.004 30.746 28.738 0.005 0.000 1.506 97 Q HN 0.558 nan 8.270 nan 0.000 0.459 98 I N -0.630 119.944 120.570 0.006 0.000 4.039 98 I HA 0.292 4.462 4.170 0.000 0.000 0.245 98 I C 1.257 177.378 176.117 0.005 0.000 1.135 98 I CA -1.020 60.283 61.300 0.006 0.000 1.354 98 I CB 1.062 39.066 38.000 0.007 0.000 1.382 98 I HN 0.615 nan 8.210 nan 0.000 0.455 99 V N -2.311 117.606 119.914 0.005 0.000 3.305 99 V HA -0.029 4.091 4.120 0.000 0.000 0.269 99 V C 0.677 176.773 176.094 0.004 0.000 1.157 99 V CA 1.273 63.575 62.300 0.004 0.000 1.157 99 V CB -0.723 31.103 31.823 0.004 0.000 0.772 99 V HN 0.764 nan 8.190 nan 0.000 0.498 100 D N 1.150 121.553 120.400 0.005 0.000 2.970 100 D HA 0.283 4.923 4.640 0.000 0.000 0.282 100 D C 1.619 177.922 176.300 0.005 0.000 1.291 100 D CA 0.486 54.489 54.000 0.005 0.000 0.967 100 D CB 0.631 41.434 40.800 0.005 0.000 1.017 100 D HN 0.336 nan 8.370 nan 0.000 0.512 101 G N 1.504 110.306 108.800 0.004 0.000 2.485 101 G HA2 -0.309 3.651 3.960 0.000 0.000 0.221 101 G HA3 -0.309 3.651 3.960 0.000 0.000 0.221 101 G C 1.409 176.312 174.900 0.004 0.000 1.115 101 G CA 0.428 45.530 45.100 0.004 0.000 0.751 101 G HN 0.410 nan 8.290 nan 0.000 0.567 102 K N -0.211 120.191 120.400 0.003 0.000 2.520 102 K HA -0.070 4.250 4.320 0.000 0.000 0.197 102 K C 0.876 177.478 176.600 0.003 0.000 1.043 102 K CA 0.727 57.016 56.287 0.003 0.000 0.944 102 K CB -0.086 32.416 32.500 0.002 0.000 0.770 102 K HN 0.354 nan 8.250 nan 0.000 0.480 103 K N -0.535 119.868 120.400 0.004 0.000 2.533 103 K HA 0.278 4.598 4.320 0.000 0.000 0.272 103 K C -1.405 175.199 176.600 0.007 0.000 0.985 103 K CA -0.966 55.325 56.287 0.006 0.000 0.876 103 K CB 2.028 34.532 32.500 0.006 0.000 1.452 103 K HN -0.086 nan 8.250 nan 0.000 0.439 104 V N -1.007 118.912 119.914 0.008 0.000 3.001 104 V HA 0.718 4.838 4.120 0.000 0.000 0.314 104 V C -0.418 175.684 176.094 0.013 0.000 1.099 104 V CA -0.863 61.443 62.300 0.010 0.000 0.989 104 V CB 1.839 33.668 31.823 0.009 0.000 1.040 104 V HN 0.891 nan 8.190 nan 0.000 0.434 105 R N 0.731 121.240 120.500 0.015 0.000 3.412 105 R HA 0.946 5.286 4.340 0.000 0.000 0.216 105 R C -0.950 175.363 176.300 0.021 0.000 1.677 105 R CA -0.027 56.084 56.100 0.019 0.000 0.931 105 R CB 1.856 32.167 30.300 0.018 0.000 2.019 105 R HN 0.912 nan 8.270 nan 0.000 0.537 106 V N -3.569 116.359 119.914 0.023 0.000 3.130 106 V HA 0.957 5.077 4.120 0.000 0.000 0.308 106 V C -1.425 174.681 176.094 0.020 0.000 1.413 106 V CA -0.750 61.565 62.300 0.024 0.000 1.053 106 V CB 1.340 33.183 31.823 0.034 0.000 1.075 106 V HN 0.976 nan 8.190 nan 0.000 0.465 107 A N -0.811 122.020 122.820 0.019 0.000 2.489 107 A HA 0.824 5.144 4.320 0.000 0.000 0.293 107 A C -0.829 176.762 177.584 0.011 0.000 1.004 107 A CA 0.106 52.152 52.037 0.014 0.000 0.626 107 A CB 0.471 19.478 19.000 0.012 0.000 1.345 107 A HN 1.951 nan 8.150 nan 0.000 0.447 108 V N -1.289 118.629 119.914 0.008 0.000 6.636 108 V HA 0.736 4.856 4.120 0.000 0.000 0.271 108 V C 1.910 178.006 176.094 0.003 0.000 1.655 108 V CA 0.195 62.498 62.300 0.004 0.000 0.583 108 V CB 0.120 31.943 31.823 0.001 0.000 1.526 108 V HN 1.904 nan 8.190 nan 0.000 0.370 109 A N -0.326 122.495 122.820 0.001 0.000 2.291 109 A HA 0.439 4.759 4.320 0.000 0.000 0.220 109 A C 1.204 178.789 177.584 0.001 0.000 1.262 109 A CA 1.110 53.148 52.037 0.001 0.000 0.867 109 A CB -0.561 18.438 19.000 -0.000 0.000 0.888 109 A HN 0.706 nan 8.150 nan 0.000 0.487 110 S N -1.665 114.036 115.700 0.003 0.000 4.344 110 S HA 0.666 5.136 4.470 0.000 0.000 0.236 110 S C 0.345 174.948 174.600 0.005 0.000 1.105 110 S CA 0.411 58.612 58.200 0.003 0.000 1.634 110 S CB 0.743 63.945 63.200 0.003 0.000 1.220 110 S HN 1.028 nan 8.310 nan 0.000 0.740 111 G N 1.249 110.053 108.800 0.006 0.000 5.061 111 G HA2 0.492 4.452 3.960 0.000 0.000 0.213 111 G HA3 0.492 4.452 3.960 0.000 0.000 0.213 111 G C -1.392 173.513 174.900 0.009 0.000 1.463 111 G CA -0.470 44.635 45.100 0.007 0.000 0.617 111 G HN 0.516 nan 8.290 nan 0.000 0.289 112 K N -0.123 120.283 120.400 0.010 0.000 2.466 112 K HA 0.956 5.276 4.320 0.000 0.000 0.277 112 K C -0.053 176.556 176.600 0.016 0.000 1.039 112 K CA -0.435 55.859 56.287 0.012 0.000 0.904 112 K CB 1.656 34.162 32.500 0.010 0.000 1.506 112 K HN 0.549 nan 8.250 nan 0.000 0.441 113 T N 0.000 114.565 114.554 0.019 0.000 3.816 113 T HA 0.000 4.350 4.350 0.000 0.000 0.228 113 T CA 0.000 62.115 62.100 0.025 0.000 1.349 113 T CB 0.000 68.887 68.868 0.031 0.000 0.612 113 T HN 0.000 nan 8.240 nan 0.000 0.658