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 2wrr_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 0.000 176.570 176.600 -0.050 0.000 0.988 3 K CA 0.000 56.234 56.287 -0.089 0.000 0.838 3 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 4 V N 1.119 121.018 119.914 -0.026 0.000 3.204 4 V HA 0.467 4.587 4.120 0.000 0.000 0.298 4 V C -1.474 174.623 176.094 0.004 0.000 1.328 4 V CA -0.829 61.465 62.300 -0.010 0.000 1.035 4 V CB 1.627 33.444 31.823 -0.009 0.000 1.095 4 V HN 0.449 nan 8.190 nan 0.000 0.442 5 C N 3.208 122.508 119.300 -0.001 0.000 2.527 5 C HA 0.450 4.910 4.460 0.000 0.000 0.396 5 C C 1.550 176.542 174.990 0.003 0.000 1.289 5 C CA 0.305 59.321 59.018 -0.004 0.000 2.047 5 C CB 0.198 27.910 27.740 -0.046 0.000 2.568 5 C HN 1.056 nan 8.230 nan 0.000 0.573 6 E N 2.483 122.708 120.200 0.042 0.000 2.285 6 E HA -0.033 4.317 4.350 0.000 0.000 0.194 6 E C 1.288 177.875 176.600 -0.022 0.000 0.997 6 E CA 0.891 57.339 56.400 0.079 0.000 0.845 6 E CB 0.277 30.151 29.700 0.290 0.000 0.782 6 E HN 0.804 nan 8.360 nan 0.000 0.491 7 I N -0.416 120.097 120.570 -0.095 0.000 4.187 7 I HA -0.075 4.095 4.170 0.000 0.000 0.326 7 I C 1.756 177.724 176.117 -0.248 0.000 1.302 7 I CA 0.283 61.479 61.300 -0.173 0.000 1.196 7 I CB 0.579 38.459 38.000 -0.200 0.000 1.095 7 I HN 0.021 nan 8.210 nan 0.000 0.411 8 S N -1.270 114.276 115.700 -0.255 0.000 2.613 8 S HA 0.323 4.793 4.470 0.000 0.000 0.235 8 S C 1.549 176.064 174.600 -0.141 0.000 1.073 8 S CA 0.529 58.538 58.200 -0.318 0.000 0.899 8 S CB 1.141 64.069 63.200 -0.453 0.000 0.818 8 S HN 0.387 nan 8.310 nan 0.000 0.484 9 G N 1.657 110.404 108.800 -0.089 0.000 2.176 9 G HA2 -0.219 3.741 3.960 0.000 0.000 0.232 9 G HA3 -0.219 3.741 3.960 0.000 0.000 0.232 9 G C -0.177 174.708 174.900 -0.025 0.000 0.986 9 G CA -0.048 45.026 45.100 -0.043 0.000 0.643 9 G HN 0.556 nan 8.290 nan 0.000 0.522 10 K N 1.342 121.726 120.400 -0.027 0.000 2.402 10 K HA 0.365 4.685 4.320 0.000 0.000 0.285 10 K C 0.609 177.214 176.600 0.008 0.000 1.054 10 K CA 0.263 56.550 56.287 0.001 0.000 1.001 10 K CB 0.281 32.791 32.500 0.016 0.000 0.946 10 K HN 0.504 nan 8.250 nan 0.000 0.473 11 R N 3.583 124.091 120.500 0.014 0.000 2.670 11 R HA 0.327 4.667 4.340 0.000 0.000 0.289 11 R C -2.589 173.733 176.300 0.037 0.000 0.965 11 R CA -2.453 53.654 56.100 0.012 0.000 0.899 11 R CB 0.748 31.050 30.300 0.004 0.000 1.173 11 R HN 0.387 nan 8.270 nan 0.000 0.456 12 P HA -0.082 nan 4.420 nan 0.000 0.255 12 P C -0.180 177.190 177.300 0.116 0.000 1.161 12 P CA 0.669 63.850 63.100 0.134 0.000 0.768 12 P CB 0.224 32.027 31.700 0.172 0.000 0.746 13 I N 2.197 122.828 120.570 0.103 0.000 2.396 13 I HA 0.195 4.365 4.170 0.000 0.000 0.292 13 I C 0.707 176.860 176.117 0.059 0.000 0.999 13 I CA -1.389 59.952 61.300 0.068 0.000 1.310 13 I CB 0.991 39.020 38.000 0.047 0.000 1.404 13 I HN -0.012 nan 8.210 nan 0.000 0.496 14 V N 5.849 125.791 119.914 0.046 0.000 2.509 14 V HA 0.164 4.284 4.120 0.000 0.000 0.297 14 V C 0.878 176.985 176.094 0.022 0.000 1.014 14 V CA 0.596 62.916 62.300 0.034 0.000 1.127 14 V CB -0.108 31.731 31.823 0.027 0.000 0.925 14 V HN 1.045 nan 8.190 nan 0.000 0.480 15 A N 4.964 127.791 122.820 0.012 0.000 3.969 15 A HA 0.889 5.209 4.320 0.000 0.000 0.168 15 A C -0.181 177.401 177.584 -0.004 0.000 0.806 15 A CA -0.379 51.658 52.037 0.001 0.000 0.871 15 A CB 1.211 20.206 19.000 -0.008 0.000 1.498 15 A HN 0.671 nan 8.150 nan 0.000 0.779 16 N N -3.181 115.512 118.700 -0.012 0.000 3.308 16 N HA 0.561 5.301 4.740 0.000 0.000 0.276 16 N C -2.086 173.412 175.510 -0.020 0.000 1.533 16 N CA 0.291 53.333 53.050 -0.013 0.000 0.878 16 N CB 1.794 40.277 38.487 -0.008 0.000 1.566 16 N HN 0.724 nan 8.380 nan 0.000 0.546 17 S N 0.230 115.919 115.700 -0.019 0.000 2.750 17 S HA 0.539 5.009 4.470 0.000 0.000 0.276 17 S C -0.472 174.119 174.600 -0.016 0.000 1.165 17 S CA -0.704 57.483 58.200 -0.022 0.000 1.047 17 S CB -0.029 63.154 63.200 -0.028 0.000 1.056 17 S HN 0.480 nan 8.310 nan 0.000 0.481 18 I N 2.267 122.829 120.570 -0.014 0.000 3.079 18 I HA 0.409 4.579 4.170 0.000 0.000 0.295 18 I C 0.067 176.177 176.117 -0.010 0.000 1.094 18 I CA -0.446 60.848 61.300 -0.010 0.000 1.295 18 I CB 0.537 38.532 38.000 -0.009 0.000 1.443 18 I HN 0.435 nan 8.210 nan 0.000 0.607 19 Q N 3.308 123.103 119.800 -0.008 0.000 2.295 19 Q HA 0.487 4.827 4.340 0.000 0.000 0.268 19 Q C -1.481 174.516 176.000 -0.006 0.000 1.010 19 Q CA -0.748 55.050 55.803 -0.008 0.000 0.856 19 Q CB 2.817 31.551 28.738 -0.008 0.000 1.349 19 Q HN 0.788 nan 8.270 nan 0.000 0.412 20 R N 0.089 120.586 120.500 -0.006 0.000 2.868 20 R HA 0.560 4.900 4.340 0.000 0.000 0.262 20 R C -1.084 175.213 176.300 -0.004 0.000 1.163 20 R CA -0.854 55.243 56.100 -0.005 0.000 1.105 20 R CB 1.039 31.336 30.300 -0.004 0.000 1.270 20 R HN 0.561 nan 8.270 nan 0.000 0.437 21 R N 1.418 121.916 120.500 -0.004 0.000 2.604 21 R HA 0.940 5.280 4.340 0.000 0.000 0.287 21 R C -0.318 175.981 176.300 -0.003 0.000 0.970 21 R CA -0.654 55.444 56.100 -0.003 0.000 0.946 21 R CB 2.106 32.404 30.300 -0.003 0.000 1.127 21 R HN 0.960 nan 8.270 nan 0.000 0.473 22 G N 0.926 109.724 108.800 -0.003 0.000 2.337 22 G HA2 0.048 4.008 3.960 0.000 0.000 0.310 22 G HA3 0.048 4.008 3.960 0.000 0.000 0.310 22 G C -1.651 173.248 174.900 -0.002 0.000 1.534 22 G CA -1.161 43.938 45.100 -0.002 0.000 0.982 22 G HN 0.515 nan 8.290 nan 0.000 0.672 23 K N 0.463 120.862 120.400 -0.002 0.000 2.322 23 K HA 0.615 4.935 4.320 0.000 0.000 0.283 23 K C 0.977 177.575 176.600 -0.002 0.000 1.042 23 K CA 0.230 56.516 56.287 -0.002 0.000 0.958 23 K CB 0.950 33.449 32.500 -0.002 0.000 0.984 23 K HN 1.011 nan 8.250 nan 0.000 0.473 24 A N 3.397 126.215 122.820 -0.002 0.000 2.520 24 A HA -0.033 4.287 4.320 0.000 0.000 0.235 24 A C 1.104 178.687 177.584 -0.002 0.000 1.065 24 A CA 0.227 52.263 52.037 -0.002 0.000 0.764 24 A CB 0.347 19.346 19.000 -0.002 0.000 1.002 24 A HN 1.016 nan 8.150 nan 0.000 0.502 25 K N 0.967 121.366 120.400 -0.002 0.000 2.062 25 K HA -0.181 4.139 4.320 0.000 0.000 0.205 25 K C 2.151 178.750 176.600 -0.002 0.000 1.051 25 K CA 1.597 57.883 56.287 -0.002 0.000 0.941 25 K CB -0.185 32.314 32.500 -0.002 0.000 0.719 25 K HN 0.826 nan 8.250 nan 0.000 0.440 26 R N 0.212 120.711 120.500 -0.002 0.000 2.105 26 R HA -0.094 4.246 4.340 0.000 0.000 0.239 26 R C 0.848 177.147 176.300 -0.002 0.000 1.135 26 R CA 1.250 57.349 56.100 -0.002 0.000 0.967 26 R CB -0.259 30.040 30.300 -0.002 0.000 0.861 26 R HN 0.119 nan 8.270 nan 0.000 0.442 27 E N -0.066 120.133 120.200 -0.002 0.000 3.884 27 E HA 0.284 4.634 4.350 0.000 0.000 0.434 27 E C 1.684 178.283 176.600 -0.002 0.000 0.672 27 E CA 0.355 56.754 56.400 -0.002 0.000 2.669 27 E CB -0.561 29.138 29.700 -0.002 0.000 2.107 27 E HN 0.132 nan 8.360 nan 0.000 0.613 28 G N -0.652 108.148 108.800 -0.002 0.000 2.759 28 G HA2 -0.096 3.864 3.960 0.000 0.000 0.224 28 G HA3 -0.096 3.864 3.960 0.000 0.000 0.224 28 G C 0.831 175.730 174.900 -0.001 0.000 1.173 28 G CA 1.889 46.989 45.100 -0.001 0.000 0.770 28 G HN 0.725 nan 8.290 nan 0.000 0.626 29 G N -1.974 106.825 108.800 -0.001 0.000 2.174 29 G HA2 0.212 4.172 3.960 0.000 0.000 0.070 29 G HA3 0.212 4.172 3.960 0.000 0.000 0.070 29 G C 1.201 176.100 174.900 -0.001 0.000 1.120 29 G CA 2.097 47.196 45.100 -0.001 0.000 1.194 29 G HN 1.677 nan 8.290 nan 0.000 0.435 30 V N -1.377 118.536 119.914 -0.001 0.000 1.596 30 V HA 0.067 4.187 4.120 0.000 0.000 0.018 30 V C 2.132 178.225 176.094 -0.001 0.000 0.590 30 V CA 2.765 65.064 62.300 -0.001 0.000 1.578 30 V CB -1.850 29.972 31.823 -0.001 0.000 1.774 30 V HN 2.982 nan 8.190 nan 0.000 0.733 31 G N -1.285 107.514 108.800 -0.001 0.000 2.515 31 G HA2 0.153 4.113 3.960 0.000 0.000 0.686 31 G HA3 0.153 4.113 3.960 0.000 0.000 0.686 31 G C -0.793 174.106 174.900 -0.002 0.000 1.274 31 G CA -0.073 45.026 45.100 -0.002 0.000 0.874 31 G HN 0.947 nan 8.290 nan 0.000 0.631 32 K N 1.025 121.424 120.400 -0.002 0.000 2.679 32 K HA 0.247 4.567 4.320 0.000 0.000 0.188 32 K C 0.919 177.517 176.600 -0.002 0.000 1.055 32 K CA -0.889 55.397 56.287 -0.002 0.000 1.006 32 K CB 0.168 32.667 32.500 -0.003 0.000 1.317 32 K HN 0.555 nan 8.250 nan 0.000 0.584 33 K N 0.654 121.052 120.400 -0.002 0.000 2.339 33 K HA 0.010 4.330 4.320 0.000 0.000 0.260 33 K C 0.076 176.674 176.600 -0.003 0.000 0.989 33 K CA 0.195 56.481 56.287 -0.002 0.000 0.888 33 K CB 0.104 32.603 32.500 -0.002 0.000 0.983 33 K HN 0.162 nan 8.250 nan 0.000 0.515 34 T N 0.239 114.791 114.554 -0.003 0.000 2.856 34 T HA 0.187 4.537 4.350 0.000 0.000 0.283 34 T C 0.307 175.005 174.700 -0.003 0.000 1.008 34 T CA -0.426 61.672 62.100 -0.003 0.000 0.997 34 T CB 1.342 70.208 68.868 -0.003 0.000 0.992 34 T HN 0.579 nan 8.240 nan 0.000 0.454 35 T N 2.075 116.627 114.554 -0.004 0.000 3.215 35 T HA 0.537 4.887 4.350 0.000 0.000 0.271 35 T C 0.141 174.839 174.700 -0.004 0.000 1.012 35 T CA 0.068 62.166 62.100 -0.003 0.000 0.899 35 T CB -0.607 68.259 68.868 -0.004 0.000 1.089 35 T HN 0.943 nan 8.240 nan 0.000 0.552 36 G N 1.623 110.420 108.800 -0.004 0.000 2.026 36 G HA2 0.264 4.224 3.960 0.000 0.000 0.208 36 G HA3 0.264 4.224 3.960 0.000 0.000 0.208 36 G C -1.136 173.761 174.900 -0.005 0.000 1.640 36 G CA -1.083 44.014 45.100 -0.004 0.000 0.946 36 G HN 0.289 nan 8.290 nan 0.000 0.709 37 I N 1.741 122.308 120.570 -0.004 0.000 2.379 37 I HA 0.439 4.609 4.170 0.000 0.000 0.290 37 I C 0.603 176.716 176.117 -0.005 0.000 1.063 37 I CA -0.229 61.069 61.300 -0.005 0.000 1.351 37 I CB 1.310 39.309 38.000 -0.003 0.000 1.410 37 I HN 0.331 nan 8.210 nan 0.000 0.505 38 S N 5.181 120.876 115.700 -0.008 0.000 2.454 38 S HA 0.607 5.077 4.470 0.000 0.000 0.306 38 S C -0.271 174.323 174.600 -0.011 0.000 1.100 38 S CA -0.996 57.198 58.200 -0.010 0.000 1.087 38 S CB 1.659 64.851 63.200 -0.014 0.000 1.019 38 S HN 0.504 nan 8.310 nan 0.000 0.480 39 K N 2.194 122.590 120.400 -0.008 0.000 2.110 39 K HA 0.625 4.945 4.320 0.000 0.000 0.263 39 K C 0.112 176.705 176.600 -0.011 0.000 0.975 39 K CA -0.552 55.731 56.287 -0.006 0.000 0.895 39 K CB 0.650 33.151 32.500 0.001 0.000 1.060 39 K HN 0.894 nan 8.250 nan 0.000 0.448 40 R N 1.076 121.568 120.500 -0.013 0.000 3.217 40 R HA 0.533 4.873 4.340 0.000 0.000 0.261 40 R C -1.138 175.155 176.300 -0.011 0.000 1.028 40 R CA -1.234 54.850 56.100 -0.027 0.000 0.895 40 R CB 0.809 31.070 30.300 -0.066 0.000 1.487 40 R HN 0.451 nan 8.270 nan 0.000 0.419 41 R N 0.764 121.244 120.500 -0.034 0.000 2.713 41 R HA 0.178 4.518 4.340 0.000 0.000 0.282 41 R C -1.042 175.260 176.300 0.002 0.000 1.472 41 R CA -0.790 55.336 56.100 0.043 0.000 1.060 41 R CB 1.884 32.285 30.300 0.169 0.000 1.237 41 R HN 0.425 nan 8.270 nan 0.000 0.484 42 Q N 3.486 123.281 119.800 -0.008 0.000 2.385 42 Q HA -0.066 4.274 4.340 0.000 0.000 0.273 42 Q C -0.348 175.735 176.000 0.139 0.000 1.281 42 Q CA 0.915 56.713 55.803 -0.009 0.000 0.952 42 Q CB -0.111 28.631 28.738 0.007 0.000 1.419 42 Q HN 0.489 nan 8.270 nan 0.000 0.472 43 Y N 3.529 123.836 120.300 0.011 0.000 2.578 43 Y HA 0.072 4.622 4.550 0.000 0.000 0.339 43 Y C -1.265 174.644 175.900 0.016 0.000 1.231 43 Y CA -1.861 56.247 58.100 0.013 0.000 1.461 43 Y CB 0.093 38.561 38.460 0.012 0.000 1.323 43 Y HN 0.434 nan 8.280 nan 0.000 0.590 44 P HA 0.016 nan 4.420 nan 0.000 0.297 44 P C -0.888 176.469 177.300 0.094 0.000 1.319 44 P CA -0.568 62.595 63.100 0.105 0.000 0.810 44 P CB 0.756 32.498 31.700 0.070 0.000 0.947 45 N N 4.277 123.026 118.700 0.083 0.000 2.526 45 N HA -0.012 4.728 4.740 0.000 0.000 0.302 45 N C -0.431 175.115 175.510 0.061 0.000 1.232 45 N CA -0.363 52.730 53.050 0.071 0.000 1.127 45 N CB -0.063 38.458 38.487 0.058 0.000 1.476 45 N HN 0.247 nan 8.380 nan 0.000 0.498 46 L N 2.494 123.749 121.223 0.054 0.000 2.367 46 L HA 0.219 4.559 4.340 0.000 0.000 0.275 46 L C 0.638 177.537 176.870 0.047 0.000 1.129 46 L CA 0.550 55.417 54.840 0.045 0.000 0.839 46 L CB 0.987 43.062 42.059 0.025 0.000 1.133 46 L HN 0.491 nan 8.230 nan 0.000 0.453 47 Q N 1.955 121.788 119.800 0.056 0.000 2.572 47 Q HA 0.540 4.880 4.340 0.000 0.000 0.284 47 Q C -0.855 175.188 176.000 0.071 0.000 1.091 47 Q CA -0.945 54.894 55.803 0.060 0.000 0.840 47 Q CB 2.150 30.927 28.738 0.064 0.000 1.433 47 Q HN 0.249 nan 8.270 nan 0.000 0.471 48 K N 0.179 120.623 120.400 0.073 0.000 2.545 48 K HA 0.598 4.918 4.320 0.000 0.000 0.252 48 K C -1.534 175.124 176.600 0.098 0.000 0.948 48 K CA -0.417 55.918 56.287 0.080 0.000 0.827 48 K CB 1.643 34.174 32.500 0.052 0.000 1.128 48 K HN 0.356 nan 8.250 nan 0.000 0.429 49 V N 4.032 124.025 119.914 0.131 0.000 2.919 49 V HA 0.663 4.783 4.120 0.000 0.000 0.316 49 V C -1.226 174.928 176.094 0.100 0.000 1.077 49 V CA -0.828 61.559 62.300 0.146 0.000 0.977 49 V CB 1.907 33.870 31.823 0.233 0.000 1.039 49 V HN 0.765 nan 8.190 nan 0.000 0.441 50 R N 3.017 123.547 120.500 0.050 0.000 2.483 50 R HA 0.692 5.032 4.340 0.000 0.000 0.303 50 R C -1.294 174.949 176.300 -0.094 0.000 0.987 50 R CA -0.440 55.656 56.100 -0.007 0.000 0.881 50 R CB 2.024 32.325 30.300 0.003 0.000 1.177 50 R HN 0.699 nan 8.270 nan 0.000 0.451 51 V N 0.089 119.940 119.914 -0.105 0.000 2.823 51 V HA 0.556 4.676 4.120 0.000 0.000 0.312 51 V C 0.908 176.954 176.094 -0.081 0.000 1.072 51 V CA -1.149 61.054 62.300 -0.162 0.000 0.937 51 V CB 2.247 33.926 31.823 -0.241 0.000 1.013 51 V HN 0.599 nan 8.190 nan 0.000 0.430 52 R N 1.604 122.059 120.500 -0.075 0.000 2.277 52 R HA 0.162 4.502 4.340 0.000 0.000 0.199 52 R C 0.070 176.352 176.300 -0.031 0.000 1.020 52 R CA 1.518 57.592 56.100 -0.043 0.000 0.911 52 R CB -0.655 29.624 30.300 -0.035 0.000 0.725 52 R HN 1.343 nan 8.270 nan 0.000 0.483 53 V N 0.027 119.926 119.914 -0.025 0.000 3.346 53 V HA -0.202 3.918 4.120 0.000 0.000 0.477 53 V C 0.858 176.948 176.094 -0.007 0.000 0.682 53 V CA 1.012 63.306 62.300 -0.010 0.000 2.016 53 V CB -1.508 30.317 31.823 0.003 0.000 2.468 53 V HN 0.892 nan 8.190 nan 0.000 0.500 54 A N 2.094 124.911 122.820 -0.005 0.000 2.066 54 A HA -0.076 4.244 4.320 0.000 0.000 0.231 54 A C 2.667 180.247 177.584 -0.007 0.000 0.465 54 A CA 3.144 55.178 52.037 -0.004 0.000 1.110 54 A CB -1.511 17.487 19.000 -0.004 0.000 1.434 54 A HN 3.115 nan 8.150 nan 0.000 0.706 55 G N -3.919 104.875 108.800 -0.010 0.000 3.465 55 G HA2 0.097 4.057 3.960 0.000 0.000 0.219 55 G HA3 0.097 4.057 3.960 0.000 0.000 0.219 55 G C 0.087 174.978 174.900 -0.015 0.000 0.984 55 G CA 0.585 45.678 45.100 -0.012 0.000 0.864 55 G HN 0.921 nan 8.290 nan 0.000 0.485 56 Q N 2.285 122.076 119.800 -0.015 0.000 2.667 56 Q HA 0.033 4.373 4.340 0.000 0.000 0.185 56 Q C 0.476 176.461 176.000 -0.025 0.000 1.117 56 Q CA 0.235 56.026 55.803 -0.020 0.000 0.937 56 Q CB -0.376 28.350 28.738 -0.019 0.000 1.710 56 Q HN 0.682 nan 8.270 nan 0.000 0.447 57 E N 1.826 122.011 120.200 -0.025 0.000 3.025 57 E HA -0.123 4.227 4.350 0.000 0.000 0.248 57 E C -0.704 175.873 176.600 -0.038 0.000 0.938 57 E CA 0.443 56.825 56.400 -0.029 0.000 0.958 57 E CB 0.014 29.698 29.700 -0.026 0.000 0.898 57 E HN 0.505 nan 8.360 nan 0.000 0.537 58 I N 3.228 123.773 120.570 -0.041 0.000 3.436 58 I HA 0.475 4.645 4.170 0.000 0.000 0.296 58 I C -0.483 175.594 176.117 -0.067 0.000 1.143 58 I CA -0.373 60.883 61.300 -0.072 0.000 1.009 58 I CB 2.191 40.135 38.000 -0.093 0.000 1.301 58 I HN 0.597 nan 8.210 nan 0.000 0.503 59 T N -0.400 114.070 114.554 -0.140 0.000 2.916 59 T HA 0.599 4.949 4.350 0.000 0.000 0.305 59 T C -1.117 173.469 174.700 -0.190 0.000 1.119 59 T CA -0.489 61.560 62.100 -0.085 0.000 1.008 59 T CB 1.341 70.172 68.868 -0.063 0.000 1.129 59 T HN 0.326 nan 8.240 nan 0.000 0.480 60 F N 0.588 120.536 119.950 -0.003 0.000 2.576 60 F HA 0.615 5.142 4.527 0.000 0.000 0.313 60 F C 0.412 176.220 175.800 0.013 0.000 1.078 60 F CA -1.150 56.852 58.000 0.004 0.000 0.921 60 F CB 2.424 41.429 39.000 0.009 0.000 1.232 60 F HN 0.390 nan 8.300 nan 0.000 0.459 61 R N 2.607 123.273 120.500 0.276 0.000 2.565 61 R HA 0.319 4.659 4.340 0.000 0.000 0.286 61 R C -0.864 175.523 176.300 0.144 0.000 1.256 61 R CA -0.322 55.870 56.100 0.153 0.000 1.238 61 R CB 0.896 31.251 30.300 0.092 0.000 1.153 61 R HN 0.459 nan 8.270 nan 0.000 0.553 62 V N 1.915 121.904 119.914 0.126 0.000 2.686 62 V HA 0.463 4.583 4.120 0.000 0.000 0.295 62 V C 0.109 176.245 176.094 0.069 0.000 1.057 62 V CA -0.668 61.680 62.300 0.080 0.000 1.012 62 V CB 1.554 33.433 31.823 0.093 0.000 1.006 62 V HN 0.750 nan 8.190 nan 0.000 0.477 63 A N 5.973 128.827 122.820 0.056 0.000 2.444 63 A HA 0.596 4.916 4.320 0.000 0.000 0.273 63 A C 1.481 179.137 177.584 0.120 0.000 1.136 63 A CA 0.438 52.525 52.037 0.084 0.000 0.799 63 A CB -0.105 18.938 19.000 0.071 0.000 1.081 63 A HN 2.157 nan 8.150 nan 0.000 0.509 64 A N 3.194 126.066 122.820 0.087 0.000 2.261 64 A HA -0.292 4.028 4.320 0.000 0.000 0.271 64 A C 1.836 179.452 177.584 0.054 0.000 2.785 64 A CA 2.823 54.899 52.037 0.065 0.000 1.014 64 A CB -1.635 17.398 19.000 0.056 0.000 0.645 64 A HN 2.059 nan 8.150 nan 0.000 0.482 65 S N -1.942 113.779 115.700 0.036 0.000 3.513 65 S HA 0.509 4.979 4.470 0.000 0.000 0.209 65 S C 0.088 174.651 174.600 -0.061 0.000 1.446 65 S CA 0.528 58.715 58.200 -0.022 0.000 1.150 65 S CB -0.365 62.801 63.200 -0.056 0.000 1.266 65 S HN 0.669 nan 8.310 nan 0.000 0.502 66 H N -0.743 118.318 119.070 -0.016 0.000 3.233 66 H HA 0.433 4.989 4.556 0.000 0.000 0.252 66 H C 1.013 176.329 175.328 -0.019 0.000 1.175 66 H CA -0.154 55.883 56.048 -0.019 0.000 1.018 66 H CB 0.290 30.044 29.762 -0.012 0.000 2.006 66 H HN 0.385 nan 8.280 nan 0.000 0.714 67 I N 1.913 122.534 120.570 0.085 0.000 2.193 67 I HA -0.100 4.070 4.170 0.000 0.000 0.240 67 I C -0.379 175.754 176.117 0.027 0.000 1.084 67 I CA 0.716 62.052 61.300 0.059 0.000 1.365 67 I CB -0.973 37.040 38.000 0.022 0.000 1.064 67 I HN 0.246 nan 8.210 nan 0.000 0.410 68 P HA -0.297 nan 4.420 nan 0.000 0.219 68 P C 1.374 178.679 177.300 0.008 0.000 1.161 68 P CA 1.954 64.973 63.100 -0.135 0.000 0.909 68 P CB -0.160 31.471 31.700 -0.115 0.000 0.793 69 K N 0.482 120.904 120.400 0.038 0.000 2.015 69 K HA -0.176 4.144 4.320 0.000 0.000 0.220 69 K C 2.127 178.758 176.600 0.052 0.000 1.055 69 K CA 2.012 58.327 56.287 0.047 0.000 0.951 69 K CB -1.535 31.000 32.500 0.058 0.000 0.725 69 K HN -0.046 nan 8.250 nan 0.000 0.449 70 V N 0.396 120.331 119.914 0.036 0.000 2.236 70 V HA -0.361 3.759 4.120 0.000 0.000 0.255 70 V C 2.221 178.370 176.094 0.090 0.000 1.068 70 V CA 2.485 64.772 62.300 -0.022 0.000 1.044 70 V CB -0.777 31.025 31.823 -0.034 0.000 0.653 70 V HN 0.321 nan 8.190 nan 0.000 0.448 71 Y N 0.257 120.537 120.300 -0.033 0.000 2.030 71 Y HA -0.234 4.316 4.550 0.000 0.000 0.272 71 Y C 1.912 177.803 175.900 -0.015 0.000 1.185 71 Y CA 1.623 59.717 58.100 -0.010 0.000 1.120 71 Y CB -0.535 37.924 38.460 -0.001 0.000 0.955 71 Y HN 0.316 nan 8.280 nan 0.000 0.495 72 E N 0.281 120.577 120.200 0.160 0.000 1.896 72 E HA 0.111 4.461 4.350 0.000 0.000 0.276 72 E C -0.452 176.169 176.600 0.035 0.000 1.171 72 E CA 0.251 56.695 56.400 0.074 0.000 1.118 72 E CB -0.781 28.947 29.700 0.048 0.000 1.077 72 E HN 0.498 nan 8.360 nan 0.000 0.452 73 L N 2.535 123.773 121.223 0.025 0.000 5.779 73 L HA -0.063 4.277 4.340 0.000 0.000 0.585 73 L C 0.472 177.344 176.870 0.005 0.000 0.604 73 L CA 0.044 54.884 54.840 -0.000 0.000 2.463 73 L CB 0.297 42.335 42.059 -0.035 0.000 1.850 73 L HN 0.256 nan 8.230 nan 0.000 0.564 74 V N -1.005 118.917 119.914 0.014 0.000 3.379 74 V HA 0.110 4.230 4.120 0.000 0.000 0.249 74 V C 1.913 178.016 176.094 0.015 0.000 1.184 74 V CA 1.034 63.336 62.300 0.005 0.000 1.106 74 V CB 1.221 33.033 31.823 -0.017 0.000 0.826 74 V HN 0.229 nan 8.190 nan 0.000 0.465 75 E N 0.787 121.003 120.200 0.026 0.000 2.122 75 E HA -0.036 4.314 4.350 0.000 0.000 0.190 75 E C 2.301 178.911 176.600 0.017 0.000 0.977 75 E CA 0.854 57.269 56.400 0.025 0.000 0.820 75 E CB 0.053 29.772 29.700 0.032 0.000 0.770 75 E HN 0.476 nan 8.360 nan 0.000 0.462 76 R N -0.372 120.137 120.500 0.015 0.000 2.276 76 R HA 0.242 4.582 4.340 0.000 0.000 0.196 76 R C 1.893 178.199 176.300 0.009 0.000 0.961 76 R CA 0.721 56.828 56.100 0.011 0.000 1.024 76 R CB 0.209 30.515 30.300 0.009 0.000 0.940 76 R HN 0.050 nan 8.270 nan 0.000 0.480 77 A N 2.871 125.697 122.820 0.010 0.000 1.935 77 A HA -0.122 4.198 4.320 0.000 0.000 0.214 77 A C 2.000 179.590 177.584 0.009 0.000 1.178 77 A CA 0.753 52.796 52.037 0.010 0.000 0.640 77 A CB -0.169 18.838 19.000 0.012 0.000 0.825 77 A HN 0.313 nan 8.150 nan 0.000 0.447 78 K N -0.316 120.089 120.400 0.008 0.000 2.362 78 K HA -0.082 4.238 4.320 0.000 0.000 0.202 78 K C 1.494 178.098 176.600 0.006 0.000 1.045 78 K CA 1.437 57.727 56.287 0.007 0.000 0.936 78 K CB -0.608 31.896 32.500 0.007 0.000 0.747 78 K HN 0.281 nan 8.250 nan 0.000 0.467 79 G N 1.180 109.984 108.800 0.007 0.000 2.712 79 G HA2 0.030 3.990 3.960 0.000 0.000 0.212 79 G HA3 0.030 3.990 3.960 0.000 0.000 0.212 79 G C 0.404 175.307 174.900 0.006 0.000 1.142 79 G CA -0.263 44.841 45.100 0.006 0.000 0.789 79 G HN 0.177 nan 8.290 nan 0.000 0.535 80 L N 0.353 121.580 121.223 0.007 0.000 2.357 80 L HA 0.418 4.758 4.340 0.000 0.000 0.273 80 L C 0.265 177.138 176.870 0.006 0.000 1.080 80 L CA -1.107 53.737 54.840 0.007 0.000 0.803 80 L CB 1.468 43.532 42.059 0.009 0.000 1.174 80 L HN -0.096 nan 8.230 nan 0.000 0.443 81 K N 3.631 124.035 120.400 0.006 0.000 2.079 81 K HA 0.195 4.515 4.320 0.000 0.000 0.255 81 K C -1.249 175.354 176.600 0.005 0.000 1.114 81 K CA 0.197 56.486 56.287 0.005 0.000 1.056 81 K CB -0.580 31.922 32.500 0.004 0.000 1.176 81 K HN 0.244 nan 8.250 nan 0.000 0.353 82 L N 3.560 124.786 121.223 0.004 0.000 2.341 82 L HA 0.479 4.819 4.340 0.000 0.000 0.267 82 L C -0.075 176.797 176.870 0.002 0.000 1.009 82 L CA 0.081 54.923 54.840 0.004 0.000 0.819 82 L CB 1.868 43.930 42.059 0.006 0.000 1.323 82 L HN 0.748 nan 8.230 nan 0.000 0.425 83 E N -0.912 119.288 120.200 0.001 0.000 1.213 83 E HA 0.057 4.407 4.350 0.000 0.000 0.201 83 E C 0.543 177.141 176.600 -0.002 0.000 0.861 83 E CA 0.233 56.633 56.400 -0.001 0.000 0.901 83 E CB -1.242 28.458 29.700 -0.001 0.000 4.650 83 E HN 0.567 nan 8.360 nan 0.000 0.603 84 G N 3.136 111.935 108.800 -0.001 0.000 2.118 84 G HA2 0.103 4.063 3.960 0.000 0.000 0.268 84 G HA3 0.103 4.063 3.960 0.000 0.000 0.268 84 G C 0.729 175.625 174.900 -0.006 0.000 1.006 84 G CA 0.087 45.185 45.100 -0.003 0.000 1.066 84 G HN 0.209 nan 8.290 nan 0.000 0.388 85 L N 2.404 123.622 121.223 -0.007 0.000 2.784 85 L HA -0.042 4.298 4.340 0.000 0.000 0.247 85 L C 1.536 178.399 176.870 -0.013 0.000 1.162 85 L CA 0.640 55.474 54.840 -0.010 0.000 0.881 85 L CB -0.514 41.539 42.059 -0.009 0.000 1.032 85 L HN 0.620 nan 8.230 nan 0.000 0.446 86 S N -1.314 114.379 115.700 -0.012 0.000 3.334 86 S HA 0.222 4.692 4.470 0.000 0.000 0.188 86 S C -1.305 173.284 174.600 -0.020 0.000 1.404 86 S CA -1.294 56.897 58.200 -0.015 0.000 1.040 86 S CB 0.340 63.533 63.200 -0.011 0.000 1.352 86 S HN 0.082 nan 8.310 nan 0.000 0.501 87 P HA -0.255 nan 4.420 nan 0.000 0.215 87 P C 1.603 178.873 177.300 -0.049 0.000 1.157 87 P CA 1.218 64.296 63.100 -0.037 0.000 0.874 87 P CB 0.115 31.787 31.700 -0.047 0.000 0.790 88 K N 0.844 121.212 120.400 -0.052 0.000 2.144 88 K HA -0.214 4.106 4.320 0.000 0.000 0.209 88 K C 1.895 178.471 176.600 -0.040 0.000 1.047 88 K CA 1.873 58.126 56.287 -0.058 0.000 0.927 88 K CB -0.422 32.051 32.500 -0.045 0.000 0.716 88 K HN 0.254 nan 8.250 nan 0.000 0.454 89 E N 0.009 120.195 120.200 -0.024 0.000 2.033 89 E HA -0.074 4.276 4.350 0.000 0.000 0.189 89 E C 2.083 178.685 176.600 0.004 0.000 0.979 89 E CA 0.736 57.131 56.400 -0.008 0.000 0.802 89 E CB -0.095 29.601 29.700 -0.006 0.000 0.763 89 E HN 0.160 nan 8.360 nan 0.000 0.449 90 I N 2.045 122.616 120.570 0.002 0.000 2.290 90 I HA -0.323 3.847 4.170 0.000 0.000 0.253 90 I C 2.199 178.343 176.117 0.046 0.000 1.112 90 I CA 1.479 62.791 61.300 0.020 0.000 1.377 90 I CB -1.071 36.936 38.000 0.012 0.000 1.060 90 I HN 0.108 nan 8.210 nan 0.000 0.428 91 K N 2.079 122.490 120.400 0.018 0.000 1.974 91 K HA -0.208 4.112 4.320 0.000 0.000 0.229 91 K C 0.877 177.556 176.600 0.131 0.000 1.038 91 K CA 1.987 58.295 56.287 0.035 0.000 1.034 91 K CB -0.210 32.233 32.500 -0.094 0.000 0.742 91 K HN 0.256 nan 8.250 nan 0.000 0.446 92 K N 1.230 121.676 120.400 0.076 0.000 2.652 92 K HA 0.042 4.362 4.320 0.000 0.000 0.239 92 K C -0.200 176.435 176.600 0.059 0.000 1.235 92 K CA 0.600 56.935 56.287 0.080 0.000 1.191 92 K CB 0.658 33.187 32.500 0.047 0.000 1.348 92 K HN 0.187 nan 8.250 nan 0.000 0.239 93 E N 0.957 121.201 120.200 0.073 0.000 2.798 93 E HA 0.120 4.470 4.350 0.000 0.000 0.170 93 E C -1.141 175.488 176.600 0.049 0.000 0.912 93 E CA -0.118 56.311 56.400 0.048 0.000 1.349 93 E CB 0.520 30.242 29.700 0.037 0.000 1.023 93 E HN 0.312 nan 8.360 nan 0.000 0.475 94 L N 1.568 122.828 121.223 0.062 0.000 2.318 94 L HA 0.283 4.623 4.340 0.000 0.000 0.277 94 L C 0.692 177.567 176.870 0.008 0.000 1.008 94 L CA -0.392 54.469 54.840 0.036 0.000 0.846 94 L CB 1.425 43.513 42.059 0.048 0.000 1.220 94 L HN 0.095 nan 8.230 nan 0.000 0.423 95 L N 2.737 123.962 121.223 0.003 0.000 4.436 95 L HA -0.336 4.004 4.340 0.000 0.000 0.436 95 L C -0.002 176.867 176.870 -0.002 0.000 1.128 95 L CA 2.339 57.177 54.840 -0.004 0.000 0.973 95 L CB -1.783 40.266 42.059 -0.017 0.000 1.899 95 L HN 0.854 nan 8.230 nan 0.000 1.002 96 K N 0.000 120.406 120.400 0.010 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