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 3bey_1_B DATA FIRST_RESID 6 DATA SEQUENCE DRFLEELPEV AESFKNFREA VRSEGKLTER EKLLISVACS VAVRCDACTR DATA SEQUENCE RHAEEALEAG ITEGELAEAA AVAALIRAGS AXNTASAIF 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.200 176.300 -0.167 0.000 2.045 6 D CA 0.000 53.940 54.000 -0.100 0.000 0.868 6 D CB 0.000 40.760 40.800 -0.067 0.000 0.688 7 R N -0.141 120.259 120.500 -0.166 0.000 2.888 7 R HA 0.481 4.781 4.340 -0.067 0.000 0.264 7 R C 0.204 176.376 176.300 -0.214 0.000 1.045 7 R CA -0.617 55.330 56.100 -0.255 0.000 0.962 7 R CB 0.140 30.375 30.300 -0.109 0.000 1.210 7 R HN 0.173 nan 8.270 nan 0.000 0.479 8 F N 0.346 120.298 119.950 0.004 0.000 2.171 8 F HA -0.002 4.492 4.527 -0.054 0.000 0.300 8 F C 1.464 177.256 175.800 -0.013 0.000 1.090 8 F CA 1.098 59.093 58.000 -0.008 0.000 1.293 8 F CB -0.120 38.880 39.000 0.001 0.000 1.013 8 F HN 0.098 nan 8.300 nan 0.000 0.486 9 L N 0.051 121.384 121.223 0.182 0.000 2.935 9 L HA 0.356 4.656 4.340 -0.067 0.000 0.243 9 L C -0.274 176.636 176.870 0.066 0.000 1.313 9 L CA -0.322 54.590 54.840 0.120 0.000 0.969 9 L CB 0.148 42.309 42.059 0.169 0.000 1.320 9 L HN -0.106 nan 8.230 nan 0.000 0.511 10 E N -0.024 120.194 120.200 0.030 0.000 2.316 10 E HA 0.405 4.715 4.350 -0.067 0.000 0.258 10 E C 0.444 177.049 176.600 0.007 0.000 0.952 10 E CA -0.340 56.065 56.400 0.009 0.000 0.818 10 E CB 1.296 30.984 29.700 -0.020 0.000 1.260 10 E HN 0.215 nan 8.360 nan 0.000 0.416 11 E N -0.821 119.381 120.200 0.003 0.000 4.586 11 E HA -0.220 4.089 4.350 -0.067 0.000 0.271 11 E C -0.622 175.983 176.600 0.008 0.000 0.767 11 E CA 1.845 58.246 56.400 0.002 0.000 1.491 11 E CB -1.039 28.660 29.700 -0.003 0.000 1.758 11 E HN 0.392 nan 8.360 nan 0.000 0.398 12 L N -0.113 121.119 121.223 0.015 0.000 2.408 12 L HA 0.333 4.633 4.340 -0.067 0.000 0.257 12 L C -1.883 175.007 176.870 0.032 0.000 1.053 12 L CA -1.826 53.026 54.840 0.020 0.000 0.922 12 L CB 1.254 43.324 42.059 0.017 0.000 1.261 12 L HN -0.079 nan 8.230 nan 0.000 0.458 13 P HA -0.184 nan 4.420 nan 0.000 0.214 13 P C 1.374 178.701 177.300 0.045 0.000 1.163 13 P CA 0.937 64.058 63.100 0.036 0.000 0.883 13 P CB 0.514 32.230 31.700 0.027 0.000 0.788 14 E N -0.092 120.131 120.200 0.038 0.000 2.072 14 E HA -0.134 4.175 4.350 -0.067 0.000 0.191 14 E C 1.846 178.481 176.600 0.059 0.000 0.985 14 E CA 1.351 57.777 56.400 0.043 0.000 0.801 14 E CB -1.314 28.404 29.700 0.031 0.000 0.750 14 E HN 0.094 nan 8.360 nan 0.000 0.452 15 V N -0.846 119.101 119.914 0.055 0.000 2.515 15 V HA -0.084 3.995 4.120 -0.067 0.000 0.250 15 V C 2.214 178.381 176.094 0.122 0.000 1.058 15 V CA 1.917 64.259 62.300 0.069 0.000 1.064 15 V CB -1.018 30.827 31.823 0.036 0.000 0.675 15 V HN 0.269 nan 8.190 nan 0.000 0.461 16 A N 0.485 123.373 122.820 0.113 0.000 1.873 16 A HA -0.147 4.133 4.320 -0.067 0.000 0.215 16 A C 2.131 179.822 177.584 0.178 0.000 1.186 16 A CA 1.722 53.856 52.037 0.162 0.000 0.616 16 A CB -0.644 18.428 19.000 0.119 0.000 0.823 16 A HN 0.660 nan 8.150 nan 0.000 0.442 17 E N 0.433 120.703 120.200 0.118 0.000 2.058 17 E HA -0.190 4.120 4.350 -0.067 0.000 0.194 17 E C 2.404 179.067 176.600 0.105 0.000 0.997 17 E CA 1.752 58.209 56.400 0.094 0.000 0.801 17 E CB -0.256 29.483 29.700 0.065 0.000 0.746 17 E HN 0.792 nan 8.360 nan 0.000 0.450 18 S N 0.727 116.499 115.700 0.119 0.000 2.383 18 S HA -0.181 4.249 4.470 -0.067 0.000 0.227 18 S C 1.925 176.640 174.600 0.191 0.000 1.026 18 S CA 0.743 59.019 58.200 0.125 0.000 0.981 18 S CB -0.502 62.758 63.200 0.101 0.000 0.818 18 S HN 0.291 nan 8.310 nan 0.000 0.472 19 F N 2.850 122.859 119.950 0.099 0.000 2.134 19 F HA 0.082 4.565 4.527 -0.073 0.000 0.299 19 F C 2.154 178.063 175.800 0.182 0.000 1.097 19 F CA 1.297 59.390 58.000 0.156 0.000 1.264 19 F CB -0.445 38.624 39.000 0.114 0.000 1.001 19 F HN 0.086 nan 8.300 nan 0.000 0.479 20 K N -0.006 120.389 120.400 -0.007 0.000 2.057 20 K HA -0.202 4.078 4.320 -0.067 0.000 0.207 20 K C 1.769 178.298 176.600 -0.119 0.000 1.049 20 K CA 1.844 58.065 56.287 -0.111 0.000 0.931 20 K CB -0.353 32.158 32.500 0.017 0.000 0.714 20 K HN 0.260 nan 8.250 nan 0.000 0.440 21 N N 0.133 118.818 118.700 -0.025 0.000 2.270 21 N HA -0.109 4.590 4.740 -0.067 0.000 0.181 21 N C 1.402 176.903 175.510 -0.015 0.000 1.016 21 N CA 0.751 53.793 53.050 -0.012 0.000 0.870 21 N CB -0.118 38.389 38.487 0.033 0.000 0.979 21 N HN 0.142 nan 8.380 nan 0.000 0.431 22 F N 1.375 121.238 119.950 -0.144 0.000 2.146 22 F HA -0.063 4.428 4.527 -0.059 0.000 0.298 22 F C 2.458 178.127 175.800 -0.218 0.000 1.096 22 F CA 1.047 58.960 58.000 -0.145 0.000 1.275 22 F CB 0.035 38.971 39.000 -0.107 0.000 1.008 22 F HN -0.104 nan 8.300 nan 0.000 0.480 23 R N 0.344 120.522 120.500 -0.536 0.000 2.081 23 R HA -0.220 4.079 4.340 -0.067 0.000 0.235 23 R C 2.250 178.321 176.300 -0.381 0.000 1.131 23 R CA 1.860 57.609 56.100 -0.586 0.000 0.960 23 R CB -0.440 29.529 30.300 -0.551 0.000 0.856 23 R HN 0.317 nan 8.270 nan 0.000 0.436 24 E N 0.492 120.538 120.200 -0.257 0.000 2.077 24 E HA -0.139 4.171 4.350 -0.067 0.000 0.193 24 E C 1.669 178.169 176.600 -0.167 0.000 0.989 24 E CA 1.788 58.089 56.400 -0.165 0.000 0.800 24 E CB -0.277 29.362 29.700 -0.102 0.000 0.746 24 E HN 0.437 nan 8.360 nan 0.000 0.452 25 A N 0.386 123.095 122.820 -0.184 0.000 1.877 25 A HA -0.166 4.114 4.320 -0.067 0.000 0.216 25 A C 2.512 179.978 177.584 -0.197 0.000 1.186 25 A CA 2.446 54.392 52.037 -0.150 0.000 0.620 25 A CB -1.166 17.775 19.000 -0.098 0.000 0.822 25 A HN 0.355 nan 8.150 nan 0.000 0.443 26 V N -2.242 117.467 119.914 -0.342 0.000 2.515 26 V HA -0.166 3.914 4.120 -0.067 0.000 0.250 26 V C 2.180 178.147 176.094 -0.211 0.000 1.058 26 V CA 1.961 64.076 62.300 -0.309 0.000 1.064 26 V CB -0.984 30.552 31.823 -0.479 0.000 0.675 26 V HN 0.490 nan 8.190 nan 0.000 0.461 27 R N 1.570 121.945 120.500 -0.208 0.000 2.148 27 R HA 0.002 4.302 4.340 -0.067 0.000 0.223 27 R C 2.270 178.511 176.300 -0.098 0.000 1.088 27 R CA 1.443 57.459 56.100 -0.139 0.000 0.985 27 R CB -0.261 29.963 30.300 -0.127 0.000 0.880 27 R HN 0.777 nan 8.270 nan 0.000 0.451 28 S N -0.280 115.362 115.700 -0.097 0.000 2.539 28 S HA 0.084 4.514 4.470 -0.067 0.000 0.221 28 S C 0.458 175.022 174.600 -0.060 0.000 0.987 28 S CA -0.470 57.690 58.200 -0.067 0.000 0.929 28 S CB 0.440 63.605 63.200 -0.058 0.000 0.832 28 S HN 0.001 nan 8.310 nan 0.000 0.492 29 E N 2.184 122.341 120.200 -0.072 0.000 2.493 29 E HA 0.119 4.428 4.350 -0.067 0.000 0.255 29 E C 0.861 177.434 176.600 -0.044 0.000 0.999 29 E CA 0.237 56.602 56.400 -0.057 0.000 0.934 29 E CB 0.824 30.484 29.700 -0.066 0.000 0.940 29 E HN 0.500 nan 8.360 nan 0.000 0.473 30 G N 4.108 112.889 108.800 -0.033 0.000 3.181 30 G HA2 -0.117 3.803 3.960 -0.067 0.000 0.219 30 G HA3 -0.117 3.803 3.960 -0.067 0.000 0.219 30 G C 1.211 176.098 174.900 -0.022 0.000 1.182 30 G CA -0.088 44.996 45.100 -0.027 0.000 0.791 30 G HN 0.334 nan 8.290 nan 0.000 0.537 31 K N 0.009 120.395 120.400 -0.023 0.000 2.366 31 K HA 0.246 4.525 4.320 -0.067 0.000 0.198 31 K C 0.597 177.185 176.600 -0.020 0.000 1.044 31 K CA 0.312 56.588 56.287 -0.019 0.000 0.973 31 K CB -0.099 32.391 32.500 -0.017 0.000 0.767 31 K HN 0.268 nan 8.250 nan 0.000 0.475 32 L N 0.544 121.752 121.223 -0.025 0.000 2.354 32 L HA 0.366 4.666 4.340 -0.067 0.000 0.264 32 L C 0.004 176.858 176.870 -0.025 0.000 1.008 32 L CA -1.171 53.654 54.840 -0.025 0.000 0.819 32 L CB 2.031 44.072 42.059 -0.030 0.000 1.339 32 L HN 0.022 nan 8.230 nan 0.000 0.420 33 T N -3.056 111.485 114.554 -0.022 0.000 2.828 33 T HA 0.131 4.441 4.350 -0.067 0.000 0.290 33 T C 0.899 175.584 174.700 -0.024 0.000 1.019 33 T CA -0.657 61.431 62.100 -0.021 0.000 1.031 33 T CB 1.209 70.067 68.868 -0.016 0.000 1.001 33 T HN 0.524 nan 8.240 nan 0.000 0.531 34 E N 0.726 120.913 120.200 -0.022 0.000 2.077 34 E HA -0.161 4.149 4.350 -0.067 0.000 0.193 34 E C 2.179 178.766 176.600 -0.021 0.000 0.989 34 E CA 1.110 57.496 56.400 -0.024 0.000 0.800 34 E CB -0.430 29.258 29.700 -0.019 0.000 0.746 34 E HN 0.785 nan 8.360 nan 0.000 0.452 35 R N 1.249 121.739 120.500 -0.016 0.000 2.091 35 R HA -0.186 4.114 4.340 -0.067 0.000 0.238 35 R C 1.956 178.246 176.300 -0.017 0.000 1.136 35 R CA 1.806 57.898 56.100 -0.014 0.000 0.959 35 R CB -0.037 30.256 30.300 -0.011 0.000 0.856 35 R HN 0.205 nan 8.270 nan 0.000 0.437 36 E N 0.183 120.370 120.200 -0.020 0.000 2.072 36 E HA -0.165 4.145 4.350 -0.067 0.000 0.191 36 E C 2.044 178.624 176.600 -0.033 0.000 0.985 36 E CA 1.276 57.661 56.400 -0.024 0.000 0.801 36 E CB 0.042 29.729 29.700 -0.022 0.000 0.750 36 E HN 0.374 nan 8.360 nan 0.000 0.452 37 K N 0.258 120.634 120.400 -0.039 0.000 2.148 37 K HA -0.116 4.164 4.320 -0.067 0.000 0.204 37 K C 1.928 178.491 176.600 -0.060 0.000 1.050 37 K CA 0.638 56.892 56.287 -0.055 0.000 0.942 37 K CB 0.036 32.500 32.500 -0.059 0.000 0.724 37 K HN 0.006 nan 8.250 nan 0.000 0.446 38 L N 0.782 121.982 121.223 -0.039 0.000 2.072 38 L HA -0.093 4.206 4.340 -0.067 0.000 0.205 38 L C 2.028 178.880 176.870 -0.029 0.000 1.079 38 L CA 1.459 56.284 54.840 -0.026 0.000 0.752 38 L CB -0.580 41.476 42.059 -0.005 0.000 0.906 38 L HN 0.128 nan 8.230 nan 0.000 0.436 39 L N -1.359 119.848 121.223 -0.026 0.000 2.093 39 L HA -0.191 4.108 4.340 -0.067 0.000 0.208 39 L C 2.380 179.228 176.870 -0.037 0.000 1.085 39 L CA 1.020 55.847 54.840 -0.023 0.000 0.755 39 L CB -0.323 41.725 42.059 -0.017 0.000 0.904 39 L HN 0.192 nan 8.230 nan 0.000 0.435 40 I N -1.097 119.443 120.570 -0.050 0.000 2.315 40 I HA -0.254 3.875 4.170 -0.067 0.000 0.248 40 I C 2.560 178.621 176.117 -0.093 0.000 1.117 40 I CA 0.926 62.190 61.300 -0.060 0.000 1.404 40 I CB -0.215 37.749 38.000 -0.059 0.000 1.071 40 I HN 0.171 nan 8.210 nan 0.000 0.419 41 S N 0.460 116.076 115.700 -0.141 0.000 2.356 41 S HA -0.146 4.284 4.470 -0.067 0.000 0.223 41 S C 2.109 176.583 174.600 -0.209 0.000 1.032 41 S CA 1.280 59.312 58.200 -0.280 0.000 1.005 41 S CB -0.297 62.653 63.200 -0.416 0.000 0.867 41 S HN 0.215 nan 8.310 nan 0.000 0.449 42 V N 1.956 121.820 119.914 -0.082 0.000 2.307 42 V HA -0.183 3.897 4.120 -0.067 0.000 0.245 42 V C 2.649 178.737 176.094 -0.010 0.000 1.045 42 V CA 1.669 63.968 62.300 -0.002 0.000 1.024 42 V CB -1.225 30.611 31.823 0.022 0.000 0.651 42 V HN 0.535 nan 8.190 nan 0.000 0.449 43 A N -1.096 121.709 122.820 -0.024 0.000 1.883 43 A HA -0.288 3.992 4.320 -0.067 0.000 0.217 43 A C 2.355 179.928 177.584 -0.018 0.000 1.186 43 A CA 2.374 54.401 52.037 -0.017 0.000 0.624 43 A CB -1.207 17.781 19.000 -0.019 0.000 0.822 43 A HN 0.586 nan 8.150 nan 0.000 0.444 44 C N -0.732 118.546 119.300 -0.037 0.000 2.440 44 C HA -0.040 4.380 4.460 -0.067 0.000 0.278 44 C C 3.286 178.267 174.990 -0.015 0.000 1.295 44 C CA 1.279 60.278 59.018 -0.031 0.000 1.738 44 C CB -1.210 26.499 27.740 -0.053 0.000 1.987 44 C HN 0.637 nan 8.230 nan 0.000 0.492 45 S N 0.625 116.318 115.700 -0.012 0.000 2.368 45 S HA -0.139 4.291 4.470 -0.067 0.000 0.225 45 S C 1.864 176.480 174.600 0.027 0.000 1.030 45 S CA 1.506 59.726 58.200 0.033 0.000 0.999 45 S CB -0.322 62.937 63.200 0.097 0.000 0.844 45 S HN 0.506 nan 8.310 nan 0.000 0.459 46 V N 2.110 122.035 119.914 0.018 0.000 2.270 46 V HA -0.182 3.897 4.120 -0.067 0.000 0.245 46 V C 2.719 178.819 176.094 0.010 0.000 1.043 46 V CA 1.662 63.971 62.300 0.015 0.000 1.014 46 V CB -1.336 30.494 31.823 0.011 0.000 0.645 46 V HN 0.534 nan 8.190 nan 0.000 0.447 47 A N -0.355 122.468 122.820 0.006 0.000 1.927 47 A HA -0.213 4.066 4.320 -0.067 0.000 0.220 47 A C 2.296 179.884 177.584 0.007 0.000 1.185 47 A CA 2.354 54.394 52.037 0.004 0.000 0.639 47 A CB -0.780 18.221 19.000 0.001 0.000 0.820 47 A HN 0.364 nan 8.150 nan 0.000 0.451 48 V N -1.184 118.735 119.914 0.009 0.000 3.380 48 V HA -0.032 4.048 4.120 -0.067 0.000 0.268 48 V C 1.083 177.184 176.094 0.011 0.000 1.168 48 V CA 1.100 63.407 62.300 0.011 0.000 1.156 48 V CB -1.107 30.725 31.823 0.014 0.000 0.785 48 V HN 0.655 nan 8.190 nan 0.000 0.487 49 R N -1.200 119.307 120.500 0.012 0.000 3.531 49 R HA -0.200 4.099 4.340 -0.067 0.000 0.280 49 R C 0.125 176.433 176.300 0.013 0.000 1.130 49 R CA 0.699 56.806 56.100 0.012 0.000 0.757 49 R CB -2.086 28.219 30.300 0.009 0.000 1.218 49 R HN 0.535 nan 8.270 nan 0.000 0.454 50 C N -0.048 119.263 119.300 0.018 0.000 2.239 50 C HA 0.259 4.678 4.460 -0.067 0.000 0.325 50 C C 1.562 176.563 174.990 0.018 0.000 1.231 50 C CA -0.706 58.321 59.018 0.015 0.000 1.652 50 C CB 0.720 28.470 27.740 0.017 0.000 2.284 50 C HN 0.461 nan 8.230 nan 0.000 0.499 51 D N 3.143 123.550 120.400 0.011 0.000 2.097 51 D HA -0.039 4.560 4.640 -0.067 0.000 0.197 51 D C 2.168 178.470 176.300 0.004 0.000 0.984 51 D CA 1.913 55.919 54.000 0.010 0.000 0.826 51 D CB 0.155 40.960 40.800 0.010 0.000 0.973 51 D HN 0.783 nan 8.370 nan 0.000 0.460 52 A N -0.096 122.719 122.820 -0.007 0.000 1.930 52 A HA -0.163 4.117 4.320 -0.067 0.000 0.217 52 A C 2.297 179.848 177.584 -0.054 0.000 1.175 52 A CA 1.115 53.135 52.037 -0.028 0.000 0.627 52 A CB -0.864 18.114 19.000 -0.037 0.000 0.815 52 A HN 0.387 nan 8.150 nan 0.000 0.443 53 C N -1.216 118.066 119.300 -0.030 0.000 2.436 53 C HA -0.077 4.343 4.460 -0.067 0.000 0.277 53 C C 2.984 178.020 174.990 0.076 0.000 1.241 53 C CA 1.425 60.448 59.018 0.008 0.000 1.721 53 C CB -1.591 26.215 27.740 0.110 0.000 2.043 53 C HN 0.617 nan 8.230 nan 0.000 0.472 54 T N 0.721 115.323 114.554 0.080 0.000 2.665 54 T HA -0.228 4.082 4.350 -0.067 0.000 0.268 54 T C 2.038 176.766 174.700 0.047 0.000 1.035 54 T CA 1.974 64.123 62.100 0.082 0.000 1.151 54 T CB -0.349 68.547 68.868 0.047 0.000 0.862 54 T HN 0.390 nan 8.240 nan 0.000 0.438 55 R N 1.229 121.734 120.500 0.009 0.000 2.073 55 R HA 0.041 4.341 4.340 -0.067 0.000 0.234 55 R C 2.414 178.694 176.300 -0.032 0.000 1.134 55 R CA 1.561 57.657 56.100 -0.006 0.000 0.952 55 R CB -0.400 29.894 30.300 -0.010 0.000 0.850 55 R HN 0.373 nan 8.270 nan 0.000 0.433 56 R N -1.082 119.361 120.500 -0.095 0.000 2.066 56 R HA -0.071 4.229 4.340 -0.067 0.000 0.232 56 R C 2.352 178.546 176.300 -0.176 0.000 1.131 56 R CA 1.578 57.576 56.100 -0.171 0.000 0.955 56 R CB -0.517 29.603 30.300 -0.300 0.000 0.851 56 R HN 0.407 nan 8.270 nan 0.000 0.432 57 H N -0.001 119.063 119.070 -0.011 0.000 2.457 57 H HA 0.045 4.592 4.556 -0.015 0.000 0.294 57 H C 1.989 177.311 175.328 -0.009 0.000 1.064 57 H CA 1.344 57.384 56.048 -0.012 0.000 1.330 57 H CB -0.107 29.647 29.762 -0.014 0.000 1.395 57 H HN 0.303 nan 8.280 nan 0.000 0.541 58 A N 1.025 123.897 122.820 0.088 0.000 1.930 58 A HA -0.165 4.115 4.320 -0.067 0.000 0.217 58 A C 2.394 179.994 177.584 0.028 0.000 1.175 58 A CA 1.673 53.740 52.037 0.050 0.000 0.627 58 A CB -0.165 18.855 19.000 0.034 0.000 0.815 58 A HN 0.308 nan 8.150 nan 0.000 0.443 59 E N 0.347 120.554 120.200 0.011 0.000 2.072 59 E HA -0.200 4.109 4.350 -0.067 0.000 0.191 59 E C 1.909 178.513 176.600 0.008 0.000 0.985 59 E CA 1.726 58.128 56.400 0.003 0.000 0.801 59 E CB -0.326 29.368 29.700 -0.009 0.000 0.750 59 E HN 0.686 nan 8.360 nan 0.000 0.452 60 E N -0.623 119.584 120.200 0.012 0.000 2.118 60 E HA -0.216 4.093 4.350 -0.067 0.000 0.195 60 E C 1.868 178.482 176.600 0.023 0.000 0.992 60 E CA 1.142 57.554 56.400 0.019 0.000 0.804 60 E CB -0.228 29.494 29.700 0.037 0.000 0.741 60 E HN 0.346 nan 8.360 nan 0.000 0.458 61 A N 0.603 123.442 122.820 0.031 0.000 1.873 61 A HA -0.140 4.140 4.320 -0.067 0.000 0.215 61 A C 2.031 179.623 177.584 0.013 0.000 1.186 61 A CA 0.923 52.973 52.037 0.022 0.000 0.616 61 A CB -0.505 18.510 19.000 0.025 0.000 0.823 61 A HN 0.258 nan 8.150 nan 0.000 0.442 62 L N 0.365 121.595 121.223 0.013 0.000 2.012 62 L HA -0.193 4.107 4.340 -0.067 0.000 0.210 62 L C 2.328 179.202 176.870 0.006 0.000 1.073 62 L CA 2.042 56.887 54.840 0.008 0.000 0.748 62 L CB -1.387 40.676 42.059 0.008 0.000 0.891 62 L HN 0.504 nan 8.230 nan 0.000 0.431 63 E N -0.931 119.273 120.200 0.006 0.000 2.204 63 E HA -0.147 4.162 4.350 -0.067 0.000 0.195 63 E C 1.712 178.314 176.600 0.003 0.000 0.990 63 E CA 0.978 57.380 56.400 0.004 0.000 0.821 63 E CB -0.109 29.593 29.700 0.003 0.000 0.750 63 E HN 0.477 nan 8.360 nan 0.000 0.477 64 A N -0.114 122.708 122.820 0.004 0.000 2.337 64 A HA 0.368 4.647 4.320 -0.067 0.000 0.227 64 A C 1.509 179.094 177.584 0.001 0.000 1.259 64 A CA 0.623 52.661 52.037 0.002 0.000 0.870 64 A CB -0.051 18.950 19.000 0.002 0.000 0.927 64 A HN 0.297 nan 8.150 nan 0.000 0.497 65 G N -0.657 108.144 108.800 0.002 0.000 2.175 65 G HA2 -0.218 3.702 3.960 -0.067 0.000 0.244 65 G HA3 -0.218 3.702 3.960 -0.067 0.000 0.244 65 G C 0.196 175.097 174.900 0.001 0.000 0.982 65 G CA 0.168 45.268 45.100 0.001 0.000 0.641 65 G HN 0.460 nan 8.290 nan 0.000 0.527 66 I N 2.460 123.031 120.570 0.003 0.000 2.634 66 I HA 0.347 4.477 4.170 -0.067 0.000 0.284 66 I C 1.459 177.579 176.117 0.004 0.000 1.124 66 I CA 0.398 61.700 61.300 0.003 0.000 1.417 66 I CB 1.011 39.013 38.000 0.003 0.000 1.396 66 I HN 0.316 nan 8.210 nan 0.000 0.571 67 T N 0.964 115.519 114.554 0.003 0.000 2.913 67 T HA 0.225 4.535 4.350 -0.067 0.000 0.287 67 T C 0.770 175.472 174.700 0.004 0.000 1.008 67 T CA -0.772 61.330 62.100 0.003 0.000 1.067 67 T CB 1.436 70.305 68.868 0.002 0.000 0.996 67 T HN 0.607 nan 8.240 nan 0.000 0.513 68 E N 1.396 121.599 120.200 0.005 0.000 2.338 68 E HA -0.038 4.272 4.350 -0.067 0.000 0.197 68 E C 2.145 178.748 176.600 0.005 0.000 1.007 68 E CA 0.799 57.202 56.400 0.006 0.000 0.849 68 E CB -0.382 29.321 29.700 0.006 0.000 0.774 68 E HN 0.928 nan 8.360 nan 0.000 0.506 69 G N 1.537 110.339 108.800 0.004 0.000 2.394 69 G HA2 -0.239 3.681 3.960 -0.067 0.000 0.215 69 G HA3 -0.239 3.681 3.960 -0.067 0.000 0.215 69 G C 1.348 176.250 174.900 0.002 0.000 1.165 69 G CA 0.268 45.370 45.100 0.003 0.000 0.784 69 G HN 0.182 nan 8.290 nan 0.000 0.535 70 E N -0.251 119.950 120.200 0.002 0.000 2.077 70 E HA -0.069 4.241 4.350 -0.067 0.000 0.193 70 E C 2.435 179.036 176.600 0.002 0.000 0.989 70 E CA 0.472 56.873 56.400 0.001 0.000 0.800 70 E CB -0.140 29.560 29.700 0.000 0.000 0.746 70 E HN 0.213 nan 8.360 nan 0.000 0.452 71 L N 0.714 121.940 121.223 0.004 0.000 2.083 71 L HA -0.153 4.146 4.340 -0.067 0.000 0.209 71 L C 2.240 179.114 176.870 0.005 0.000 1.083 71 L CA 1.720 56.563 54.840 0.006 0.000 0.752 71 L CB -0.838 41.227 42.059 0.010 0.000 0.899 71 L HN 0.077 nan 8.230 nan 0.000 0.433 72 A N -0.889 121.934 122.820 0.005 0.000 1.902 72 A HA -0.226 4.054 4.320 -0.067 0.000 0.217 72 A C 2.273 179.859 177.584 0.003 0.000 1.181 72 A CA 1.652 53.692 52.037 0.005 0.000 0.623 72 A CB -0.490 18.512 19.000 0.004 0.000 0.818 72 A HN 0.423 nan 8.150 nan 0.000 0.443 73 E N 0.595 120.797 120.200 0.002 0.000 2.106 73 E HA -0.029 4.281 4.350 -0.067 0.000 0.192 73 E C 1.891 178.491 176.600 -0.000 0.000 0.984 73 E CA 1.581 57.982 56.400 0.001 0.000 0.806 73 E CB -0.519 29.181 29.700 0.000 0.000 0.750 73 E HN 0.437 nan 8.360 nan 0.000 0.458 74 A N 0.874 123.694 122.820 -0.001 0.000 1.898 74 A HA 0.030 4.309 4.320 -0.067 0.000 0.216 74 A C 2.462 180.045 177.584 -0.002 0.000 1.181 74 A CA 2.000 54.036 52.037 -0.003 0.000 0.620 74 A CB -1.011 17.986 19.000 -0.005 0.000 0.819 74 A HN 0.397 nan 8.150 nan 0.000 0.442 75 A N -0.283 122.538 122.820 0.002 0.000 1.969 75 A HA 0.228 4.508 4.320 -0.067 0.000 0.218 75 A C 2.419 180.005 177.584 0.003 0.000 1.169 75 A CA 1.796 53.836 52.037 0.003 0.000 0.635 75 A CB -0.812 18.192 19.000 0.006 0.000 0.810 75 A HN 0.994 nan 8.150 nan 0.000 0.445 76 A N -0.509 122.312 122.820 0.002 0.000 1.930 76 A HA 0.040 4.320 4.320 -0.067 0.000 0.217 76 A C 2.164 179.749 177.584 0.002 0.000 1.175 76 A CA 1.637 53.675 52.037 0.002 0.000 0.627 76 A CB -0.744 18.257 19.000 0.002 0.000 0.815 76 A HN 0.357 nan 8.150 nan 0.000 0.443 77 V N -0.190 119.724 119.914 0.000 0.000 2.427 77 V HA -0.220 3.860 4.120 -0.067 0.000 0.248 77 V C 3.011 179.105 176.094 0.000 0.000 1.051 77 V CA 1.815 64.115 62.300 -0.000 0.000 1.048 77 V CB -1.137 30.684 31.823 -0.002 0.000 0.666 77 V HN 0.597 nan 8.190 nan 0.000 0.456 78 A N 0.001 122.821 122.820 -0.000 0.000 1.930 78 A HA -0.053 4.227 4.320 -0.067 0.000 0.217 78 A C 2.418 180.003 177.584 0.002 0.000 1.175 78 A CA 1.846 53.883 52.037 0.000 0.000 0.627 78 A CB -0.656 18.344 19.000 0.000 0.000 0.815 78 A HN 0.549 nan 8.150 nan 0.000 0.443 79 A N -0.321 122.501 122.820 0.003 0.000 1.902 79 A HA -0.042 4.237 4.320 -0.067 0.000 0.217 79 A C 2.121 179.707 177.584 0.004 0.000 1.181 79 A CA 1.700 53.740 52.037 0.004 0.000 0.623 79 A CB -0.590 18.412 19.000 0.004 0.000 0.818 79 A HN 0.768 nan 8.150 nan 0.000 0.443 80 L N -0.378 120.847 121.223 0.004 0.000 2.093 80 L HA -0.093 4.207 4.340 -0.067 0.000 0.208 80 L C 2.001 178.873 176.870 0.004 0.000 1.085 80 L CA 1.525 56.368 54.840 0.004 0.000 0.755 80 L CB -0.293 41.769 42.059 0.004 0.000 0.904 80 L HN 0.310 nan 8.230 nan 0.000 0.435 81 I N -0.247 120.325 120.570 0.003 0.000 2.252 81 I HA -0.213 3.916 4.170 -0.067 0.000 0.245 81 I C 2.650 178.769 176.117 0.004 0.000 1.102 81 I CA 1.261 62.563 61.300 0.004 0.000 1.385 81 I CB -1.123 36.879 38.000 0.002 0.000 1.064 81 I HN 0.363 nan 8.210 nan 0.000 0.414 82 R N 0.712 121.214 120.500 0.004 0.000 2.096 82 R HA -0.087 4.212 4.340 -0.067 0.000 0.235 82 R C 2.308 178.611 176.300 0.005 0.000 1.127 82 R CA 1.493 57.596 56.100 0.004 0.000 0.968 82 R CB -0.335 29.967 30.300 0.004 0.000 0.861 82 R HN 0.338 nan 8.270 nan 0.000 0.440 83 A N 0.635 123.458 122.820 0.005 0.000 1.968 83 A HA 0.007 4.287 4.320 -0.067 0.000 0.217 83 A C 2.334 179.923 177.584 0.008 0.000 1.169 83 A CA 1.417 53.458 52.037 0.007 0.000 0.638 83 A CB -0.744 18.260 19.000 0.007 0.000 0.812 83 A HN 0.437 nan 8.150 nan 0.000 0.446 84 G N 0.273 109.078 108.800 0.008 0.000 2.402 84 G HA2 -0.170 3.750 3.960 -0.067 0.000 0.216 84 G HA3 -0.170 3.750 3.960 -0.067 0.000 0.216 84 G C 1.962 176.868 174.900 0.010 0.000 1.162 84 G CA 1.645 46.751 45.100 0.010 0.000 0.777 84 G HN 0.782 nan 8.290 nan 0.000 0.539 85 S N 1.178 116.882 115.700 0.007 0.000 2.382 85 S HA 0.268 4.698 4.470 -0.067 0.000 0.228 85 S C 1.705 176.308 174.600 0.004 0.000 1.027 85 S CA 0.891 59.094 58.200 0.005 0.000 0.991 85 S CB -0.454 62.748 63.200 0.004 0.000 0.823 85 S HN 0.691 nan 8.310 nan 0.000 0.469 89 T N -0.702 113.848 114.554 -0.006 0.000 3.023 89 T HA 0.260 4.570 4.350 -0.067 0.000 0.266 89 T C 1.614 176.288 174.700 -0.044 0.000 1.093 89 T CA 1.577 63.663 62.100 -0.023 0.000 1.129 89 T CB -0.377 68.478 68.868 -0.022 0.000 0.899 89 T HN 0.393 nan 8.240 nan 0.000 0.491 90 A N 1.325 124.128 122.820 -0.029 0.000 2.015 90 A HA 0.067 4.347 4.320 -0.067 0.000 0.219 90 A C 2.216 179.745 177.584 -0.091 0.000 1.163 90 A CA 1.557 53.565 52.037 -0.048 0.000 0.646 90 A CB -0.593 18.409 19.000 0.003 0.000 0.806 90 A HN 0.714 nan 8.150 nan 0.000 0.448 91 S N -1.244 114.447 115.700 -0.015 0.000 2.526 91 S HA 0.610 5.040 4.470 -0.067 0.000 0.247 91 S C 0.878 175.465 174.600 -0.022 0.000 1.076 91 S CA 0.233 58.464 58.200 0.051 0.000 1.105 91 S CB 0.384 63.693 63.200 0.182 0.000 0.793 91 S HN 0.652 nan 8.310 nan 0.000 0.458 92 A N 1.712 124.458 122.820 -0.123 0.000 2.115 92 A HA 0.354 4.634 4.320 -0.067 0.000 0.211 92 A C 1.848 179.345 177.584 -0.145 0.000 1.169 92 A CA 0.335 52.318 52.037 -0.091 0.000 0.787 92 A CB -0.521 18.434 19.000 -0.075 0.000 0.858 92 A HN 0.793 nan 8.150 nan 0.000 0.474 93 I N -4.026 116.350 120.570 -0.323 0.000 2.617 93 I HA 0.162 4.291 4.170 -0.067 0.000 0.256 93 I C 0.512 176.461 176.117 -0.280 0.000 1.167 93 I CA 0.230 61.312 61.300 -0.365 0.000 1.469 93 I CB -0.272 37.401 38.000 -0.546 0.000 1.098 93 I HN 0.025 nan 8.210 nan 0.000 0.436 94 F N 0.000 119.950 119.950 0.000 0.000 2.286 94 F HA 0.000 4.486 4.527 -0.068 0.000 0.279 94 F CA 0.000 58.000 58.000 0.000 0.000 1.383 94 F CB 0.000 39.000 39.000 0.000 0.000 1.145 94 F HN 0.000 nan 8.300 nan 0.000 0.574