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 2wh4_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELLK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.608 176.600 0.014 0.000 0.988 3 K CA 0.000 56.273 56.287 -0.022 0.000 0.838 3 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 4 V N 1.792 121.712 119.914 0.009 0.000 2.709 4 V HA 0.499 4.619 4.120 -0.000 0.000 0.308 4 V C -0.654 175.446 176.094 0.009 0.000 1.062 4 V CA -0.740 61.567 62.300 0.012 0.000 0.901 4 V CB 1.347 33.178 31.823 0.014 0.000 1.003 4 V HN 0.814 nan 8.190 nan 0.000 0.425 5 C N 5.307 124.604 119.300 -0.005 0.000 2.634 5 C HA 0.194 4.654 4.460 -0.000 0.000 0.418 5 C C 1.686 176.685 174.990 0.014 0.000 1.373 5 C CA 0.503 59.514 59.018 -0.011 0.000 1.756 5 C CB -0.468 27.229 27.740 -0.071 0.000 2.589 5 C HN 1.065 nan 8.230 nan 0.000 0.602 6 E N 2.942 123.170 120.200 0.047 0.000 2.112 6 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 6 E C 1.713 178.346 176.600 0.055 0.000 0.979 6 E CA 1.163 57.611 56.400 0.080 0.000 0.814 6 E CB 0.151 29.955 29.700 0.173 0.000 0.762 6 E HN 0.800 nan 8.360 nan 0.000 0.460 7 I N 0.747 121.328 120.570 0.020 0.000 2.296 7 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 7 I C 2.329 178.487 176.117 0.068 0.000 1.087 7 I CA 1.027 62.334 61.300 0.013 0.000 1.393 7 I CB 0.018 38.008 38.000 -0.018 0.000 1.093 7 I HN 0.060 nan 8.210 nan 0.000 0.421 8 S N 0.077 115.797 115.700 0.034 0.000 2.556 8 S HA 0.208 4.678 4.470 -0.000 0.000 0.216 8 S C 1.556 176.126 174.600 -0.049 0.000 0.970 8 S CA 0.327 58.515 58.200 -0.019 0.000 0.912 8 S CB 0.474 63.340 63.200 -0.556 0.000 0.790 8 S HN 0.562 nan 8.310 nan 0.000 0.504 9 G N 1.692 110.474 108.800 -0.030 0.000 2.249 9 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.273 9 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.273 9 G C -0.152 174.731 174.900 -0.029 0.000 1.036 9 G CA 0.293 45.384 45.100 -0.015 0.000 0.824 9 G HN 0.584 nan 8.290 nan 0.000 0.504 10 K N 0.370 120.734 120.400 -0.061 0.000 2.276 10 K HA 0.437 4.757 4.320 -0.000 0.000 0.283 10 K C 1.047 177.639 176.600 -0.012 0.000 1.044 10 K CA -0.198 56.058 56.287 -0.051 0.000 0.944 10 K CB 0.558 33.002 32.500 -0.094 0.000 1.012 10 K HN 0.647 nan 8.250 nan 0.000 0.472 11 R N 2.614 123.118 120.500 0.007 0.000 2.912 11 R HA 0.525 4.865 4.340 -0.000 0.000 0.262 11 R C -2.790 173.544 176.300 0.056 0.000 1.057 11 R CA -2.206 53.915 56.100 0.035 0.000 0.981 11 R CB 0.501 30.818 30.300 0.029 0.000 1.201 11 R HN 0.339 nan 8.270 nan 0.000 0.484 12 P HA 0.127 nan 4.420 nan 0.000 0.271 12 P C -0.265 177.047 177.300 0.020 0.000 1.216 12 P CA -0.151 63.012 63.100 0.105 0.000 0.776 12 P CB 0.846 32.706 31.700 0.267 0.000 0.881 13 I N 0.165 120.716 120.570 -0.031 0.000 3.076 13 I HA 0.634 4.804 4.170 -0.000 0.000 0.313 13 I C -0.816 175.258 176.117 -0.072 0.000 1.053 13 I CA -1.410 59.867 61.300 -0.038 0.000 1.048 13 I CB 1.961 39.940 38.000 -0.035 0.000 1.264 13 I HN -0.018 nan 8.210 nan 0.000 0.498 14 V N 2.582 122.464 119.914 -0.054 0.000 2.513 14 V HA 0.811 4.931 4.120 -0.000 0.000 0.299 14 V C 0.424 176.485 176.094 -0.056 0.000 1.035 14 V CA -0.025 62.238 62.300 -0.062 0.000 0.889 14 V CB 1.084 32.883 31.823 -0.041 0.000 0.988 14 V HN 1.049 nan 8.190 nan 0.000 0.440 15 A N 4.590 127.371 122.820 -0.065 0.000 2.726 15 A HA 0.866 5.186 4.320 -0.000 0.000 0.248 15 A C -0.800 176.758 177.584 -0.043 0.000 1.249 15 A CA -0.737 51.270 52.037 -0.051 0.000 0.846 15 A CB 1.384 20.350 19.000 -0.057 0.000 1.391 15 A HN 0.641 nan 8.150 nan 0.000 0.497 16 N N 0.182 118.861 118.700 -0.035 0.000 2.461 16 N HA 0.348 5.088 4.740 -0.000 0.000 0.284 16 N C -1.305 174.189 175.510 -0.026 0.000 1.049 16 N CA -0.199 52.834 53.050 -0.028 0.000 0.889 16 N CB 1.826 40.300 38.487 -0.021 0.000 1.365 16 N HN 0.464 nan 8.380 nan 0.000 0.499 17 S N 2.786 118.471 115.700 -0.026 0.000 2.430 17 S HA 0.388 4.858 4.470 -0.000 0.000 0.282 17 S C 0.020 174.610 174.600 -0.016 0.000 1.186 17 S CA -0.332 57.855 58.200 -0.022 0.000 1.060 17 S CB -0.407 62.781 63.200 -0.021 0.000 0.966 17 S HN 0.376 nan 8.310 nan 0.000 0.501 18 I N 5.714 126.276 120.570 -0.014 0.000 2.405 18 I HA 0.240 4.409 4.170 -0.000 0.000 0.280 18 I C -0.247 175.865 176.117 -0.008 0.000 1.027 18 I CA -0.779 60.515 61.300 -0.011 0.000 1.161 18 I CB 1.370 39.364 38.000 -0.010 0.000 1.300 18 I HN 0.448 nan 8.210 nan 0.000 0.463 19 Q N 6.563 126.359 119.800 -0.007 0.000 2.304 19 Q HA 0.459 4.798 4.340 -0.000 0.000 0.260 19 Q C -0.524 175.474 176.000 -0.005 0.000 0.965 19 Q CA 0.014 55.814 55.803 -0.006 0.000 0.898 19 Q CB 1.633 30.368 28.738 -0.005 0.000 1.196 19 Q HN 0.576 nan 8.270 nan 0.000 0.402 20 R N 1.472 121.970 120.500 -0.004 0.000 2.725 20 R HA 0.600 4.940 4.340 -0.000 0.000 0.277 20 R C -0.198 176.101 176.300 -0.003 0.000 0.987 20 R CA -0.814 55.284 56.100 -0.004 0.000 0.901 20 R CB 2.230 32.527 30.300 -0.004 0.000 1.207 20 R HN 0.545 nan 8.270 nan 0.000 0.463 21 R N 0.649 121.148 120.500 -0.002 0.000 2.930 21 R HA 0.854 5.194 4.340 -0.000 0.000 0.257 21 R C -0.424 175.875 176.300 -0.002 0.000 1.107 21 R CA -0.923 55.176 56.100 -0.002 0.000 0.999 21 R CB 1.555 31.854 30.300 -0.002 0.000 1.209 21 R HN 0.761 nan 8.270 nan 0.000 0.486 22 G N 0.673 109.472 108.800 -0.002 0.000 2.619 22 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 22 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 22 G C -1.397 173.502 174.900 -0.001 0.000 1.256 22 G CA -0.700 44.399 45.100 -0.001 0.000 0.826 22 G HN 0.596 nan 8.290 nan 0.000 0.619 23 K N 0.717 121.116 120.400 -0.001 0.000 2.263 23 K HA 0.662 4.982 4.320 -0.000 0.000 0.272 23 K C 0.924 177.523 176.600 -0.001 0.000 1.033 23 K CA 0.063 56.350 56.287 -0.001 0.000 0.884 23 K CB 0.904 33.404 32.500 -0.001 0.000 1.107 23 K HN 1.549 nan 8.250 nan 0.000 0.460 24 A N 3.767 126.586 122.820 -0.001 0.000 2.624 24 A HA -0.123 4.197 4.320 -0.000 0.000 0.231 24 A C 1.147 178.730 177.584 -0.001 0.000 1.034 24 A CA 0.602 52.638 52.037 -0.001 0.000 0.754 24 A CB 0.121 19.120 19.000 -0.002 0.000 0.953 24 A HN 1.052 nan 8.150 nan 0.000 0.509 25 K N 1.513 121.912 120.400 -0.001 0.000 2.152 25 K HA -0.242 4.078 4.320 -0.000 0.000 0.206 25 K C 2.159 178.758 176.600 -0.001 0.000 1.048 25 K CA 1.998 58.285 56.287 -0.001 0.000 0.933 25 K CB -0.138 32.361 32.500 -0.001 0.000 0.721 25 K HN 0.864 nan 8.250 nan 0.000 0.447 26 R N 0.177 120.676 120.500 -0.001 0.000 2.062 26 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 26 R C 1.871 178.171 176.300 -0.001 0.000 1.136 26 R CA 1.667 57.767 56.100 -0.001 0.000 0.948 26 R CB -0.482 29.818 30.300 -0.001 0.000 0.845 26 R HN 0.205 nan 8.270 nan 0.000 0.430 27 E N 0.317 120.517 120.200 -0.001 0.000 2.028 27 E HA -0.007 4.343 4.350 -0.000 0.000 0.190 27 E C 1.516 178.116 176.600 -0.001 0.000 0.984 27 E CA 1.192 57.592 56.400 -0.001 0.000 0.800 27 E CB 0.008 29.707 29.700 -0.001 0.000 0.758 27 E HN 0.570 nan 8.360 nan 0.000 0.448 28 G N -0.435 108.365 108.800 -0.001 0.000 2.887 28 G HA2 0.524 4.484 3.960 -0.000 0.000 0.210 28 G HA3 0.524 4.484 3.960 -0.000 0.000 0.210 28 G C 0.094 174.993 174.900 -0.001 0.000 1.964 28 G CA 0.268 45.367 45.100 -0.001 0.000 0.738 28 G HN 0.423 nan 8.290 nan 0.000 0.790 29 G N -2.578 106.222 108.800 -0.001 0.000 2.706 29 G HA2 0.568 4.528 3.960 -0.000 0.000 0.307 29 G HA3 0.568 4.528 3.960 -0.000 0.000 0.307 29 G C 0.891 175.790 174.900 -0.001 0.000 1.307 29 G CA 1.075 46.174 45.100 -0.001 0.000 0.790 29 G HN 1.776 nan 8.290 nan 0.000 0.503 30 V N -2.893 117.020 119.914 -0.001 0.000 0.484 30 V HA 0.025 4.144 4.120 -0.000 0.000 0.092 30 V C 1.599 177.692 176.094 -0.001 0.000 2.409 30 V CA 2.660 64.959 62.300 -0.001 0.000 3.648 30 V CB -1.740 30.082 31.823 -0.001 0.000 0.935 30 V HN 3.050 nan 8.190 nan 0.000 0.977 31 G N -0.782 108.017 108.800 -0.001 0.000 2.353 31 G HA2 0.397 4.357 3.960 -0.000 0.000 0.424 31 G HA3 0.397 4.357 3.960 -0.000 0.000 0.424 31 G C -1.067 173.832 174.900 -0.002 0.000 1.320 31 G CA 0.055 45.154 45.100 -0.001 0.000 0.995 31 G HN 1.320 nan 8.290 nan 0.000 0.580 32 K N 0.079 120.478 120.400 -0.002 0.000 2.221 32 K HA 0.714 5.034 4.320 -0.000 0.000 0.258 32 K C -0.518 176.080 176.600 -0.002 0.000 0.944 32 K CA -0.717 55.569 56.287 -0.002 0.000 0.823 32 K CB 1.056 33.555 32.500 -0.002 0.000 1.113 32 K HN 0.470 nan 8.250 nan 0.000 0.431 33 K N 2.059 122.457 120.400 -0.002 0.000 2.376 33 K HA 0.246 4.566 4.320 -0.000 0.000 0.257 33 K C -1.162 175.436 176.600 -0.003 0.000 0.939 33 K CA -0.774 55.511 56.287 -0.002 0.000 0.809 33 K CB 2.059 34.557 32.500 -0.002 0.000 1.121 33 K HN 0.480 nan 8.250 nan 0.000 0.425 34 T N 1.954 116.506 114.554 -0.003 0.000 2.775 34 T HA -0.029 4.321 4.350 -0.000 0.000 0.281 34 T C 1.237 175.935 174.700 -0.004 0.000 0.908 34 T CA 0.363 62.461 62.100 -0.004 0.000 1.123 34 T CB 0.526 69.391 68.868 -0.004 0.000 0.879 34 T HN 0.543 nan 8.240 nan 0.000 0.547 35 T N 2.902 117.454 114.554 -0.003 0.000 3.023 35 T HA 0.310 4.660 4.350 -0.000 0.000 0.266 35 T C 0.844 175.542 174.700 -0.003 0.000 1.093 35 T CA 0.781 62.880 62.100 -0.003 0.000 1.129 35 T CB -0.120 68.746 68.868 -0.003 0.000 0.899 35 T HN 0.828 nan 8.240 nan 0.000 0.491 36 G N 0.075 108.872 108.800 -0.004 0.000 2.633 36 G HA2 0.528 4.488 3.960 -0.000 0.000 0.299 36 G HA3 0.528 4.488 3.960 -0.000 0.000 0.299 36 G C -1.864 173.032 174.900 -0.006 0.000 1.501 36 G CA -0.783 44.314 45.100 -0.005 0.000 0.887 36 G HN 0.285 nan 8.290 nan 0.000 0.561 37 I N 1.190 121.756 120.570 -0.007 0.000 2.582 37 I HA 0.689 4.858 4.170 -0.000 0.000 0.292 37 I C -0.222 175.889 176.117 -0.010 0.000 1.066 37 I CA -0.964 60.331 61.300 -0.009 0.000 1.053 37 I CB 2.608 40.602 38.000 -0.009 0.000 1.241 37 I HN 0.698 nan 8.210 nan 0.000 0.421 38 S N 3.561 119.254 115.700 -0.013 0.000 2.543 38 S HA 0.532 5.002 4.470 -0.000 0.000 0.271 38 S C -0.979 173.610 174.600 -0.020 0.000 1.148 38 S CA -1.102 57.090 58.200 -0.014 0.000 0.914 38 S CB 1.916 65.109 63.200 -0.011 0.000 1.096 38 S HN 0.406 nan 8.310 nan 0.000 0.471 39 K N 1.642 122.031 120.400 -0.019 0.000 2.485 39 K HA 0.389 4.709 4.320 -0.000 0.000 0.277 39 K C 0.441 177.020 176.600 -0.035 0.000 0.990 39 K CA 0.434 56.705 56.287 -0.026 0.000 0.994 39 K CB 0.150 32.638 32.500 -0.020 0.000 0.906 39 K HN 0.873 nan 8.250 nan 0.000 0.488 40 R N 0.949 121.417 120.500 -0.053 0.000 2.733 40 R HA 0.539 4.879 4.340 -0.000 0.000 0.272 40 R C -0.976 175.247 176.300 -0.129 0.000 1.029 40 R CA -1.134 54.918 56.100 -0.080 0.000 0.888 40 R CB 1.148 31.402 30.300 -0.078 0.000 1.251 40 R HN 0.410 nan 8.270 nan 0.000 0.464 41 R N 0.668 121.033 120.500 -0.225 0.000 2.732 41 R HA 0.371 4.711 4.340 -0.000 0.000 0.278 41 R C -0.809 175.192 176.300 -0.499 0.000 0.976 41 R CA -1.062 54.814 56.100 -0.374 0.000 0.963 41 R CB 1.971 31.948 30.300 -0.538 0.000 1.150 41 R HN 0.535 nan 8.270 nan 0.000 0.478 42 Q N 2.004 121.551 119.800 -0.421 0.000 2.327 42 Q HA 0.295 4.635 4.340 -0.000 0.000 0.270 42 Q C -1.331 174.506 176.000 -0.272 0.000 1.022 42 Q CA -0.455 55.169 55.803 -0.299 0.000 0.773 42 Q CB 2.013 30.670 28.738 -0.135 0.000 1.251 42 Q HN 0.519 nan 8.270 nan 0.000 0.457 43 Y N 2.730 123.027 120.300 -0.006 0.000 2.323 43 Y HA 0.320 4.870 4.550 -0.000 0.000 0.331 43 Y C -1.612 174.282 175.900 -0.010 0.000 1.092 43 Y CA -2.316 55.780 58.100 -0.007 0.000 1.150 43 Y CB 0.756 39.213 38.460 -0.004 0.000 1.200 43 Y HN 0.430 nan 8.280 nan 0.000 0.472 44 P HA -0.040 nan 4.420 nan 0.000 0.276 44 P C -0.728 176.612 177.300 0.066 0.000 1.235 44 P CA -0.240 62.900 63.100 0.068 0.000 0.772 44 P CB 0.603 32.319 31.700 0.028 0.000 0.871 45 N N 3.778 122.507 118.700 0.049 0.000 2.526 45 N HA 0.013 4.753 4.740 -0.000 0.000 0.302 45 N C 0.082 175.609 175.510 0.028 0.000 1.232 45 N CA -0.337 52.738 53.050 0.042 0.000 1.127 45 N CB -0.465 38.043 38.487 0.034 0.000 1.476 45 N HN 0.392 nan 8.380 nan 0.000 0.498 46 L N 0.128 121.365 121.223 0.023 0.000 2.287 46 L HA 0.530 4.870 4.340 -0.000 0.000 0.287 46 L C -0.544 176.336 176.870 0.018 0.000 1.022 46 L CA -0.962 53.888 54.840 0.017 0.000 0.814 46 L CB 1.555 43.620 42.059 0.009 0.000 1.217 46 L HN 0.220 nan 8.230 nan 0.000 0.420 47 Q N 2.687 122.506 119.800 0.031 0.000 2.427 47 Q HA 0.529 4.869 4.340 -0.000 0.000 0.232 47 Q C -1.095 174.935 176.000 0.050 0.000 1.018 47 Q CA -0.775 55.050 55.803 0.036 0.000 0.965 47 Q CB 2.015 30.778 28.738 0.043 0.000 1.232 47 Q HN 0.620 nan 8.270 nan 0.000 0.510 48 K N 0.420 120.852 120.400 0.053 0.000 2.323 48 K HA 0.497 4.817 4.320 -0.000 0.000 0.259 48 K C -1.312 175.340 176.600 0.087 0.000 0.947 48 K CA -0.428 55.898 56.287 0.066 0.000 0.819 48 K CB 1.687 34.211 32.500 0.039 0.000 1.109 48 K HN 0.191 nan 8.250 nan 0.000 0.429 49 V N 4.740 124.731 119.914 0.127 0.000 2.347 49 V HA 0.357 4.477 4.120 -0.000 0.000 0.280 49 V C -0.344 175.822 176.094 0.120 0.000 1.021 49 V CA -0.736 61.652 62.300 0.147 0.000 0.847 49 V CB 1.299 33.237 31.823 0.191 0.000 0.990 49 V HN 0.659 nan 8.190 nan 0.000 0.444 50 R N 3.599 124.145 120.500 0.078 0.000 2.215 50 R HA 0.691 5.031 4.340 -0.000 0.000 0.336 50 R C -0.922 175.395 176.300 0.028 0.000 0.996 50 R CA -0.326 55.793 56.100 0.032 0.000 0.847 50 R CB 1.930 32.243 30.300 0.022 0.000 1.127 50 R HN 0.492 nan 8.270 nan 0.000 0.465 51 V N 3.662 123.574 119.914 -0.004 0.000 2.823 51 V HA 0.348 4.468 4.120 -0.000 0.000 0.312 51 V C 0.584 176.658 176.094 -0.033 0.000 1.072 51 V CA -0.662 61.614 62.300 -0.040 0.000 0.937 51 V CB 2.126 33.870 31.823 -0.132 0.000 1.013 51 V HN 0.795 nan 8.190 nan 0.000 0.430 52 R N 2.569 123.056 120.500 -0.023 0.000 2.072 52 R HA 0.313 4.653 4.340 -0.000 0.000 0.221 52 R C 0.055 176.342 176.300 -0.021 0.000 1.166 52 R CA 1.334 57.423 56.100 -0.019 0.000 0.917 52 R CB -0.130 30.168 30.300 -0.004 0.000 0.815 52 R HN 0.579 nan 8.270 nan 0.000 0.444 53 V N 0.325 120.232 119.914 -0.012 0.000 3.627 53 V HA -0.273 3.847 4.120 -0.000 0.000 0.518 53 V C 0.402 176.491 176.094 -0.009 0.000 0.682 53 V CA 0.529 62.825 62.300 -0.006 0.000 2.073 53 V CB -0.667 31.156 31.823 -0.001 0.000 2.489 53 V HN 0.989 nan 8.190 nan 0.000 0.513 54 A N 3.739 126.557 122.820 -0.004 0.000 5.684 54 A HA -0.121 4.199 4.320 -0.000 0.000 0.306 54 A C 1.708 179.288 177.584 -0.007 0.000 1.885 54 A CA 2.078 54.112 52.037 -0.005 0.000 0.721 54 A CB -1.670 17.325 19.000 -0.009 0.000 1.295 54 A HN 2.823 nan 8.150 nan 0.000 0.386 55 G N -2.000 106.794 108.800 -0.010 0.000 2.833 55 G HA2 0.391 4.351 3.960 -0.000 0.000 0.210 55 G HA3 0.391 4.351 3.960 -0.000 0.000 0.210 55 G C 0.540 175.431 174.900 -0.015 0.000 1.139 55 G CA 0.999 46.093 45.100 -0.010 0.000 0.771 55 G HN 0.750 nan 8.290 nan 0.000 0.535 56 Q N 0.510 120.297 119.800 -0.021 0.000 2.212 56 Q HA 0.352 4.692 4.340 -0.000 0.000 0.238 56 Q C -0.529 175.449 176.000 -0.037 0.000 0.955 56 Q CA -0.401 55.384 55.803 -0.030 0.000 0.906 56 Q CB 1.707 30.423 28.738 -0.037 0.000 1.215 56 Q HN 0.459 nan 8.270 nan 0.000 0.478 57 E N 0.848 121.022 120.200 -0.043 0.000 2.318 57 E HA 0.514 4.864 4.350 -0.000 0.000 0.265 57 E C -0.991 175.558 176.600 -0.085 0.000 1.069 57 E CA -0.364 56.006 56.400 -0.050 0.000 0.893 57 E CB 0.841 30.517 29.700 -0.040 0.000 1.076 57 E HN 0.468 nan 8.360 nan 0.000 0.414 58 I N 2.506 123.010 120.570 -0.109 0.000 2.610 58 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 58 I C -0.654 175.312 176.117 -0.252 0.000 1.163 58 I CA -0.524 60.651 61.300 -0.209 0.000 1.044 58 I CB 2.268 40.127 38.000 -0.235 0.000 1.251 58 I HN 0.604 nan 8.210 nan 0.000 0.424 59 T N 2.385 116.757 114.554 -0.304 0.000 2.943 59 T HA 0.658 5.008 4.350 -0.000 0.000 0.284 59 T C -0.718 173.742 174.700 -0.401 0.000 1.015 59 T CA -0.553 61.413 62.100 -0.223 0.000 1.042 59 T CB 1.715 70.515 68.868 -0.114 0.000 1.055 59 T HN 0.199 nan 8.240 nan 0.000 0.500 60 F N 0.932 120.871 119.950 -0.018 0.000 2.902 60 F HA 0.396 4.923 4.527 -0.000 0.000 0.368 60 F C 0.352 176.151 175.800 -0.002 0.000 1.202 60 F CA -1.035 56.958 58.000 -0.012 0.000 1.109 60 F CB 1.535 40.525 39.000 -0.017 0.000 1.418 60 F HN 0.535 nan 8.300 nan 0.000 0.527 61 R N 3.572 124.178 120.500 0.175 0.000 2.404 61 R HA 0.525 4.865 4.340 -0.000 0.000 0.315 61 R C -1.430 174.937 176.300 0.112 0.000 1.032 61 R CA 0.335 56.498 56.100 0.106 0.000 0.992 61 R CB 0.340 30.674 30.300 0.057 0.000 0.959 61 R HN 0.472 nan 8.270 nan 0.000 0.428 62 V N 3.024 122.991 119.914 0.088 0.000 3.007 62 V HA 0.422 4.542 4.120 -0.000 0.000 0.311 62 V C -0.504 175.610 176.094 0.033 0.000 1.120 62 V CA -1.031 61.303 62.300 0.056 0.000 0.980 62 V CB 2.005 33.862 31.823 0.055 0.000 1.033 62 V HN 0.920 nan 8.190 nan 0.000 0.429 63 A N 2.249 125.068 122.820 -0.002 0.000 2.491 63 A HA 0.571 4.891 4.320 -0.000 0.000 0.261 63 A C 1.548 179.147 177.584 0.026 0.000 1.101 63 A CA 0.475 52.503 52.037 -0.015 0.000 0.772 63 A CB 0.359 19.299 19.000 -0.100 0.000 1.043 63 A HN 1.692 nan 8.150 nan 0.000 0.501 64 A N 2.879 125.720 122.820 0.035 0.000 2.067 64 A HA -0.235 4.084 4.320 -0.000 0.000 0.224 64 A C 2.474 180.097 177.584 0.066 0.000 1.172 64 A CA 2.813 54.879 52.037 0.049 0.000 0.662 64 A CB -1.095 17.928 19.000 0.038 0.000 0.814 64 A HN 1.671 nan 8.150 nan 0.000 0.468 65 S N -0.280 115.465 115.700 0.074 0.000 2.343 65 S HA -0.208 4.261 4.470 -0.000 0.000 0.219 65 S C 1.266 176.008 174.600 0.236 0.000 1.033 65 S CA 1.237 59.521 58.200 0.140 0.000 1.014 65 S CB -0.940 62.350 63.200 0.151 0.000 0.915 65 S HN 0.762 nan 8.310 nan 0.000 0.435 66 H N 1.035 120.106 119.070 0.001 0.000 2.820 66 H HA 0.378 4.934 4.556 -0.000 0.000 0.291 66 H C 0.862 176.186 175.328 -0.007 0.000 1.412 66 H CA -0.231 55.811 56.048 -0.010 0.000 1.176 66 H CB -0.292 29.456 29.762 -0.024 0.000 1.467 66 H HN 0.397 nan 8.280 nan 0.000 0.517 67 I N 1.941 122.584 120.570 0.121 0.000 2.206 67 I HA -0.110 4.060 4.170 -0.000 0.000 0.239 67 I C -0.133 176.066 176.117 0.136 0.000 1.078 67 I CA 0.331 61.698 61.300 0.112 0.000 1.367 67 I CB -1.402 36.662 38.000 0.106 0.000 1.078 67 I HN 0.287 nan 8.210 nan 0.000 0.413 68 P HA -0.266 nan 4.420 nan 0.000 0.217 68 P C 1.324 178.690 177.300 0.110 0.000 1.158 68 P CA 1.853 65.014 63.100 0.100 0.000 0.887 68 P CB -0.155 31.548 31.700 0.006 0.000 0.792 69 K N -0.125 120.282 120.400 0.013 0.000 2.444 69 K HA -0.096 4.224 4.320 -0.000 0.000 0.200 69 K C 1.826 178.375 176.600 -0.084 0.000 1.045 69 K CA 0.813 57.072 56.287 -0.048 0.000 0.934 69 K CB -1.028 31.413 32.500 -0.098 0.000 0.756 69 K HN 0.051 nan 8.250 nan 0.000 0.477 70 V N -0.630 119.242 119.914 -0.069 0.000 2.446 70 V HA -0.159 3.961 4.120 -0.000 0.000 0.244 70 V C 1.466 177.442 176.094 -0.196 0.000 1.039 70 V CA 1.303 63.447 62.300 -0.260 0.000 1.045 70 V CB -0.504 31.138 31.823 -0.302 0.000 0.681 70 V HN 0.197 nan 8.190 nan 0.000 0.459 71 Y N 0.573 120.839 120.300 -0.056 0.000 2.314 71 Y HA -0.120 4.430 4.550 -0.000 0.000 0.293 71 Y C 2.550 178.434 175.900 -0.027 0.000 1.129 71 Y CA 1.302 59.390 58.100 -0.021 0.000 1.201 71 Y CB -0.336 38.118 38.460 -0.011 0.000 0.999 71 Y HN 0.274 nan 8.280 nan 0.000 0.541 72 E N 0.281 120.542 120.200 0.102 0.000 2.085 72 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 72 E C 2.026 178.628 176.600 0.003 0.000 0.994 72 E CA 1.144 57.566 56.400 0.037 0.000 0.801 72 E CB -0.271 29.430 29.700 0.002 0.000 0.743 72 E HN 0.425 nan 8.360 nan 0.000 0.453 73 L N -0.177 121.025 121.223 -0.035 0.000 1.948 73 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 73 L C 2.500 179.360 176.870 -0.017 0.000 1.074 73 L CA 0.999 55.814 54.840 -0.041 0.000 0.753 73 L CB -0.548 41.458 42.059 -0.088 0.000 0.888 73 L HN 0.070 nan 8.230 nan 0.000 0.432 74 V N -0.000 119.895 119.914 -0.031 0.000 2.277 74 V HA -0.384 3.736 4.120 -0.000 0.000 0.253 74 V C 2.498 178.597 176.094 0.008 0.000 1.067 74 V CA 2.298 64.589 62.300 -0.015 0.000 1.047 74 V CB -0.650 31.135 31.823 -0.063 0.000 0.649 74 V HN 0.502 nan 8.190 nan 0.000 0.447 75 E N 0.396 120.610 120.200 0.023 0.000 2.049 75 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 75 E C 2.305 178.917 176.600 0.020 0.000 1.007 75 E CA 1.722 58.143 56.400 0.035 0.000 0.809 75 E CB -0.258 29.472 29.700 0.050 0.000 0.749 75 E HN 0.523 nan 8.360 nan 0.000 0.450 76 R N -0.620 119.888 120.500 0.013 0.000 2.276 76 R HA 0.144 4.484 4.340 -0.000 0.000 0.203 76 R C 1.753 178.058 176.300 0.009 0.000 1.017 76 R CA 0.609 56.714 56.100 0.009 0.000 1.010 76 R CB 0.041 30.343 30.300 0.003 0.000 0.900 76 R HN 0.139 nan 8.270 nan 0.000 0.469 77 A N 0.904 123.730 122.820 0.011 0.000 2.235 77 A HA -0.032 4.288 4.320 -0.000 0.000 0.208 77 A C 1.480 179.071 177.584 0.012 0.000 1.172 77 A CA 0.544 52.589 52.037 0.013 0.000 0.786 77 A CB -0.087 18.924 19.000 0.019 0.000 0.804 77 A HN 0.161 nan 8.150 nan 0.000 0.479 78 K N -0.095 120.312 120.400 0.012 0.000 2.057 78 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 78 K C 1.233 177.839 176.600 0.009 0.000 1.050 78 K CA 0.943 57.237 56.287 0.011 0.000 0.935 78 K CB -0.176 32.332 32.500 0.013 0.000 0.715 78 K HN 0.410 nan 8.250 nan 0.000 0.439 79 G N 2.116 110.921 108.800 0.008 0.000 2.985 79 G HA2 0.316 4.276 3.960 -0.000 0.000 0.282 79 G HA3 0.316 4.276 3.960 -0.000 0.000 0.282 79 G C -0.647 174.257 174.900 0.007 0.000 0.791 79 G CA -0.089 45.015 45.100 0.007 0.000 1.934 79 G HN 0.075 nan 8.290 nan 0.000 0.563 80 L N 0.475 121.703 121.223 0.007 0.000 2.781 80 L HA 0.278 4.618 4.340 -0.000 0.000 0.256 80 L C -1.164 175.710 176.870 0.006 0.000 0.930 80 L CA -0.739 54.106 54.840 0.007 0.000 0.967 80 L CB 1.756 43.821 42.059 0.009 0.000 1.551 80 L HN 0.233 nan 8.230 nan 0.000 0.445 81 K N 5.390 125.793 120.400 0.005 0.000 2.262 81 K HA 0.529 4.849 4.320 -0.000 0.000 0.288 81 K C -0.963 175.639 176.600 0.003 0.000 1.090 81 K CA -0.103 56.186 56.287 0.004 0.000 0.918 81 K CB 0.517 33.019 32.500 0.003 0.000 1.139 81 K HN 0.355 nan 8.250 nan 0.000 0.462 82 L N 3.071 124.296 121.223 0.003 0.000 2.342 82 L HA 0.498 4.838 4.340 -0.000 0.000 0.271 82 L C -0.398 176.471 176.870 -0.001 0.000 1.008 82 L CA -0.682 54.158 54.840 0.001 0.000 0.818 82 L CB 1.733 43.794 42.059 0.003 0.000 1.296 82 L HN 0.707 nan 8.230 nan 0.000 0.427 83 E N 0.562 120.760 120.200 -0.004 0.000 2.231 83 E HA 0.384 4.734 4.350 -0.000 0.000 0.268 83 E C -0.394 176.202 176.600 -0.007 0.000 1.603 83 E CA -0.481 55.916 56.400 -0.005 0.000 1.099 83 E CB -0.701 28.997 29.700 -0.003 0.000 1.513 83 E HN 0.916 nan 8.360 nan 0.000 0.477 84 G N 0.200 108.996 108.800 -0.007 0.000 2.460 84 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.259 84 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.259 84 G C 0.351 175.245 174.900 -0.010 0.000 0.959 84 G CA -0.035 45.061 45.100 -0.007 0.000 1.330 84 G HN 1.359 nan 8.290 nan 0.000 0.451 85 L N -0.493 120.723 121.223 -0.012 0.000 4.341 85 L HA -0.234 4.106 4.340 -0.000 0.000 0.487 85 L C 1.063 177.922 176.870 -0.017 0.000 1.044 85 L CA 1.112 55.943 54.840 -0.015 0.000 0.641 85 L CB -1.079 40.972 42.059 -0.013 0.000 1.535 85 L HN 0.548 nan 8.230 nan 0.000 0.745 86 S N -0.169 115.520 115.700 -0.019 0.000 2.694 86 S HA 0.198 4.668 4.470 -0.000 0.000 0.211 86 S C -0.851 173.730 174.600 -0.031 0.000 1.328 86 S CA -0.886 57.301 58.200 -0.021 0.000 1.236 86 S CB 0.571 63.761 63.200 -0.016 0.000 1.121 86 S HN 0.396 nan 8.310 nan 0.000 0.517 87 P HA -0.195 nan 4.420 nan 0.000 0.213 87 P C 1.604 178.864 177.300 -0.067 0.000 1.170 87 P CA 1.193 64.261 63.100 -0.054 0.000 0.898 87 P CB 0.267 31.936 31.700 -0.052 0.000 0.787 88 K N 0.593 120.960 120.400 -0.055 0.000 1.984 88 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 88 K C 2.105 178.680 176.600 -0.041 0.000 1.046 88 K CA 1.688 57.942 56.287 -0.055 0.000 0.934 88 K CB -0.656 31.819 32.500 -0.041 0.000 0.717 88 K HN -0.035 nan 8.250 nan 0.000 0.438 89 E N 1.215 121.399 120.200 -0.028 0.000 2.114 89 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 89 E C 1.988 178.580 176.600 -0.013 0.000 1.008 89 E CA 1.498 57.888 56.400 -0.016 0.000 0.810 89 E CB -0.240 29.452 29.700 -0.013 0.000 0.739 89 E HN 0.283 nan 8.360 nan 0.000 0.456 90 I N 0.958 121.516 120.570 -0.021 0.000 2.315 90 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 90 I C 2.270 178.383 176.117 -0.006 0.000 1.117 90 I CA 1.311 62.603 61.300 -0.013 0.000 1.404 90 I CB -0.872 37.116 38.000 -0.021 0.000 1.071 90 I HN 0.139 nan 8.210 nan 0.000 0.419 91 K N 1.381 121.759 120.400 -0.037 0.000 2.002 91 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 91 K C 2.203 178.824 176.600 0.034 0.000 1.048 91 K CA 1.786 58.050 56.287 -0.039 0.000 0.930 91 K CB 0.009 32.422 32.500 -0.145 0.000 0.714 91 K HN -0.044 nan 8.250 nan 0.000 0.438 92 K N 1.365 121.773 120.400 0.012 0.000 1.987 92 K HA -0.181 4.139 4.320 -0.000 0.000 0.216 92 K C 1.880 178.501 176.600 0.035 0.000 1.051 92 K CA 2.094 58.397 56.287 0.026 0.000 0.942 92 K CB -0.396 32.109 32.500 0.010 0.000 0.722 92 K HN 0.134 nan 8.250 nan 0.000 0.444 93 E N 0.414 120.628 120.200 0.023 0.000 2.219 93 E HA -0.182 4.168 4.350 -0.000 0.000 0.198 93 E C 1.537 178.159 176.600 0.036 0.000 0.998 93 E CA 0.834 57.248 56.400 0.023 0.000 0.818 93 E CB -0.241 29.468 29.700 0.015 0.000 0.741 93 E HN 0.387 nan 8.360 nan 0.000 0.477 94 L N 1.121 122.378 121.223 0.056 0.000 2.798 94 L HA -0.053 4.287 4.340 -0.000 0.000 0.254 94 L C 0.550 177.472 176.870 0.087 0.000 1.176 94 L CA -0.157 54.733 54.840 0.084 0.000 0.991 94 L CB -0.257 41.890 42.059 0.146 0.000 1.225 94 L HN 0.106 nan 8.230 nan 0.000 0.420 95 L N -0.062 121.196 121.223 0.059 0.000 3.858 95 L HA -0.359 3.981 4.340 -0.000 0.000 0.425 95 L C 0.041 176.952 176.870 0.069 0.000 1.177 95 L CA 1.999 56.867 54.840 0.047 0.000 0.943 95 L CB -1.428 40.647 42.059 0.027 0.000 1.861 95 L HN 0.453 nan 8.230 nan 0.000 0.985 96 K N 0.000 120.468 120.400 0.114 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543