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_C DATA FIRST_RESID 4 DATA SEQUENCE GADRFLEELP EVAESFKNFR EAVRSEGKLT EREKLLISVA CSVAVRCDAC DATA SEQUENCE TRRHAEEALE AGITEGELAE AAAVAALIRA GSAXNTASAI FR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 4 G C 0.000 174.935 174.900 0.058 0.000 0.946 4 G CA 0.000 45.125 45.100 0.041 0.000 0.502 5 A N 1.536 124.377 122.820 0.035 0.000 2.042 5 A HA -0.049 4.274 4.320 0.004 0.000 0.222 5 A C 1.717 179.351 177.584 0.083 0.000 1.167 5 A CA 2.460 54.515 52.037 0.030 0.000 0.649 5 A CB 0.015 19.022 19.000 0.011 0.000 0.809 5 A HN 0.473 nan 8.150 nan 0.000 0.457 6 D N -2.331 118.122 120.400 0.088 0.000 2.449 6 D HA 0.071 4.714 4.640 0.004 0.000 0.210 6 D C 1.800 178.161 176.300 0.101 0.000 1.094 6 D CA 0.251 54.315 54.000 0.106 0.000 0.846 6 D CB -0.153 40.692 40.800 0.075 0.000 1.003 6 D HN 0.532 nan 8.370 nan 0.000 0.504 7 R N 0.132 120.688 120.500 0.094 0.000 2.120 7 R HA -0.116 4.226 4.340 0.004 0.000 0.234 7 R C 1.929 178.280 176.300 0.085 0.000 1.123 7 R CA 0.807 56.949 56.100 0.070 0.000 0.975 7 R CB -0.381 29.956 30.300 0.061 0.000 0.866 7 R HN 0.137 nan 8.270 nan 0.000 0.446 8 F N 0.949 120.889 119.950 -0.016 0.000 2.216 8 F HA -0.117 4.406 4.527 -0.008 0.000 0.300 8 F C 1.461 177.245 175.800 -0.027 0.000 1.085 8 F CA 1.271 59.254 58.000 -0.028 0.000 1.326 8 F CB 0.056 39.030 39.000 -0.043 0.000 1.027 8 F HN -0.012 nan 8.300 nan 0.000 0.497 9 L N -0.016 121.215 121.223 0.013 0.000 2.109 9 L HA -0.126 4.216 4.340 0.004 0.000 0.207 9 L C 2.314 179.127 176.870 -0.094 0.000 1.086 9 L CA 1.279 56.085 54.840 -0.057 0.000 0.760 9 L CB -0.831 41.277 42.059 0.081 0.000 0.910 9 L HN 0.113 nan 8.230 nan 0.000 0.437 10 E N 0.050 120.219 120.200 -0.052 0.000 2.118 10 E HA -0.219 4.133 4.350 0.004 0.000 0.195 10 E C 2.090 178.640 176.600 -0.085 0.000 0.992 10 E CA 0.977 57.350 56.400 -0.046 0.000 0.804 10 E CB -0.003 29.685 29.700 -0.020 0.000 0.741 10 E HN 0.396 nan 8.360 nan 0.000 0.458 11 E N 0.279 120.398 120.200 -0.136 0.000 2.085 11 E HA -0.121 4.231 4.350 0.004 0.000 0.194 11 E C 0.776 177.276 176.600 -0.168 0.000 0.994 11 E CA 0.905 57.212 56.400 -0.154 0.000 0.801 11 E CB 0.034 29.612 29.700 -0.204 0.000 0.743 11 E HN 0.286 nan 8.360 nan 0.000 0.453 12 L N 2.632 123.719 121.223 -0.227 0.000 2.435 12 L HA 0.186 4.529 4.340 0.004 0.000 0.253 12 L C -1.539 175.266 176.870 -0.109 0.000 1.087 12 L CA -1.466 53.267 54.840 -0.178 0.000 0.950 12 L CB 1.262 43.171 42.059 -0.249 0.000 1.304 12 L HN -0.092 nan 8.230 nan 0.000 0.453 13 P HA -0.270 nan 4.420 nan 0.000 0.214 13 P C 1.183 178.478 177.300 -0.008 0.000 1.169 13 P CA 1.542 64.625 63.100 -0.030 0.000 0.908 13 P CB 0.545 32.231 31.700 -0.023 0.000 0.791 14 E N 0.082 120.276 120.200 -0.010 0.000 2.077 14 E HA -0.134 4.219 4.350 0.004 0.000 0.193 14 E C 2.061 178.676 176.600 0.024 0.000 0.989 14 E CA 1.656 58.060 56.400 0.007 0.000 0.800 14 E CB -0.344 29.356 29.700 0.001 0.000 0.746 14 E HN 0.115 nan 8.360 nan 0.000 0.452 15 V N -1.035 118.884 119.914 0.009 0.000 2.548 15 V HA -0.023 4.099 4.120 0.004 0.000 0.249 15 V C 2.216 178.368 176.094 0.096 0.000 1.055 15 V CA 1.524 63.848 62.300 0.039 0.000 1.065 15 V CB -0.531 31.291 31.823 -0.002 0.000 0.681 15 V HN 0.331 nan 8.190 nan 0.000 0.462 16 A N 1.959 124.814 122.820 0.059 0.000 1.877 16 A HA -0.229 4.094 4.320 0.004 0.000 0.216 16 A C 2.274 179.965 177.584 0.178 0.000 1.186 16 A CA 2.023 54.130 52.037 0.118 0.000 0.620 16 A CB -0.739 18.289 19.000 0.047 0.000 0.822 16 A HN 0.864 nan 8.150 nan 0.000 0.443 17 E N 0.464 120.731 120.200 0.111 0.000 2.106 17 E HA -0.165 4.188 4.350 0.004 0.000 0.192 17 E C 1.925 178.593 176.600 0.114 0.000 0.984 17 E CA 1.661 58.121 56.400 0.099 0.000 0.806 17 E CB -0.501 29.235 29.700 0.059 0.000 0.750 17 E HN 0.635 nan 8.360 nan 0.000 0.458 18 S N 0.224 115.998 115.700 0.124 0.000 2.423 18 S HA -0.137 4.335 4.470 0.004 0.000 0.231 18 S C 1.791 176.507 174.600 0.194 0.000 1.014 18 S CA 0.566 58.841 58.200 0.125 0.000 0.965 18 S CB -0.564 62.695 63.200 0.098 0.000 0.785 18 S HN 0.403 nan 8.310 nan 0.000 0.495 19 F N 2.815 122.830 119.950 0.110 0.000 2.293 19 F HA 0.205 4.739 4.527 0.012 0.000 0.297 19 F C 2.075 177.988 175.800 0.189 0.000 1.089 19 F CA 0.824 58.930 58.000 0.176 0.000 1.377 19 F CB -0.130 38.965 39.000 0.159 0.000 1.051 19 F HN -0.006 nan 8.300 nan 0.000 0.511 20 K N 0.451 120.904 120.400 0.087 0.000 2.057 20 K HA -0.134 4.189 4.320 0.004 0.000 0.206 20 K C 1.708 178.269 176.600 -0.065 0.000 1.050 20 K CA 1.394 57.673 56.287 -0.013 0.000 0.935 20 K CB -0.941 31.597 32.500 0.063 0.000 0.715 20 K HN 0.273 nan 8.250 nan 0.000 0.439 21 N N 0.679 119.380 118.700 0.002 0.000 2.120 21 N HA -0.120 4.623 4.740 0.004 0.000 0.188 21 N C 1.549 177.058 175.510 -0.003 0.000 1.024 21 N CA 0.890 53.944 53.050 0.007 0.000 0.852 21 N CB -0.353 38.162 38.487 0.046 0.000 1.003 21 N HN 0.189 nan 8.380 nan 0.000 0.424 22 F N 1.408 121.265 119.950 -0.155 0.000 2.113 22 F HA -0.078 4.452 4.527 0.005 0.000 0.297 22 F C 2.540 178.195 175.800 -0.241 0.000 1.103 22 F CA 1.119 59.013 58.000 -0.177 0.000 1.248 22 F CB -0.046 38.846 39.000 -0.181 0.000 0.999 22 F HN -0.095 nan 8.300 nan 0.000 0.475 23 R N 0.362 120.513 120.500 -0.582 0.000 2.083 23 R HA -0.241 4.102 4.340 0.004 0.000 0.237 23 R C 2.279 178.356 176.300 -0.371 0.000 1.137 23 R CA 1.999 57.736 56.100 -0.604 0.000 0.951 23 R CB -0.531 29.467 30.300 -0.503 0.000 0.851 23 R HN 0.328 nan 8.270 nan 0.000 0.434 24 E N 0.635 120.693 120.200 -0.237 0.000 2.038 24 E HA -0.156 4.197 4.350 0.004 0.000 0.195 24 E C 1.713 178.222 176.600 -0.150 0.000 1.000 24 E CA 1.988 58.300 56.400 -0.147 0.000 0.803 24 E CB -0.429 29.219 29.700 -0.086 0.000 0.750 24 E HN 0.424 nan 8.360 nan 0.000 0.448 25 A N 0.541 123.269 122.820 -0.153 0.000 1.883 25 A HA -0.180 4.143 4.320 0.004 0.000 0.217 25 A C 2.596 180.082 177.584 -0.164 0.000 1.186 25 A CA 2.125 54.090 52.037 -0.121 0.000 0.624 25 A CB -1.199 17.759 19.000 -0.070 0.000 0.822 25 A HN 0.304 nan 8.150 nan 0.000 0.444 26 V N -0.230 119.509 119.914 -0.291 0.000 2.515 26 V HA -0.182 3.941 4.120 0.004 0.000 0.250 26 V C 2.369 178.343 176.094 -0.199 0.000 1.058 26 V CA 2.269 64.400 62.300 -0.282 0.000 1.064 26 V CB -0.668 30.869 31.823 -0.475 0.000 0.675 26 V HN 0.597 nan 8.190 nan 0.000 0.461 27 R N 0.564 120.946 120.500 -0.196 0.000 2.115 27 R HA -0.050 4.293 4.340 0.004 0.000 0.226 27 R C 2.322 178.568 176.300 -0.089 0.000 1.100 27 R CA 1.545 57.568 56.100 -0.128 0.000 0.980 27 R CB -0.266 29.967 30.300 -0.111 0.000 0.875 27 R HN 0.756 nan 8.270 nan 0.000 0.445 28 S N -0.161 115.487 115.700 -0.087 0.000 2.535 28 S HA 0.067 4.540 4.470 0.004 0.000 0.214 28 S C 0.573 175.142 174.600 -0.052 0.000 0.980 28 S CA -0.366 57.798 58.200 -0.059 0.000 0.907 28 S CB 0.325 63.494 63.200 -0.051 0.000 0.790 28 S HN 0.041 nan 8.310 nan 0.000 0.510 29 E N 1.814 121.976 120.200 -0.062 0.000 2.652 29 E HA 0.034 4.387 4.350 0.004 0.000 0.255 29 E C 1.075 177.652 176.600 -0.037 0.000 0.952 29 E CA 0.508 56.879 56.400 -0.048 0.000 0.947 29 E CB 0.797 30.464 29.700 -0.055 0.000 0.912 29 E HN 0.505 nan 8.360 nan 0.000 0.489 30 G N 4.091 112.875 108.800 -0.027 0.000 2.813 30 G HA2 -0.140 3.822 3.960 0.004 0.000 0.209 30 G HA3 -0.140 3.822 3.960 0.004 0.000 0.209 30 G C 1.206 176.094 174.900 -0.019 0.000 1.150 30 G CA 0.003 45.090 45.100 -0.022 0.000 0.785 30 G HN 0.437 nan 8.290 nan 0.000 0.535 31 K N -0.559 119.829 120.400 -0.019 0.000 2.362 31 K HA 0.154 4.476 4.320 0.004 0.000 0.200 31 K C 0.395 176.985 176.600 -0.017 0.000 1.046 31 K CA 0.362 56.639 56.287 -0.016 0.000 0.952 31 K CB 0.026 32.518 32.500 -0.014 0.000 0.753 31 K HN 0.272 nan 8.250 nan 0.000 0.466 32 L N 0.568 121.778 121.223 -0.022 0.000 2.341 32 L HA 0.229 4.571 4.340 0.004 0.000 0.267 32 L C 0.441 177.297 176.870 -0.023 0.000 1.009 32 L CA -1.064 53.762 54.840 -0.023 0.000 0.819 32 L CB 1.860 43.902 42.059 -0.029 0.000 1.323 32 L HN 0.017 nan 8.230 nan 0.000 0.425 33 T N -3.192 111.350 114.554 -0.020 0.000 2.860 33 T HA 0.045 4.397 4.350 0.004 0.000 0.299 33 T C 0.881 175.568 174.700 -0.022 0.000 1.045 33 T CA -0.328 61.761 62.100 -0.018 0.000 1.071 33 T CB 1.399 70.258 68.868 -0.014 0.000 0.985 33 T HN 0.813 nan 8.240 nan 0.000 0.537 34 E N 0.686 120.874 120.200 -0.020 0.000 2.077 34 E HA -0.222 4.130 4.350 0.004 0.000 0.193 34 E C 2.311 178.899 176.600 -0.020 0.000 0.989 34 E CA 0.859 57.246 56.400 -0.021 0.000 0.800 34 E CB -0.081 29.609 29.700 -0.016 0.000 0.746 34 E HN 0.718 nan 8.360 nan 0.000 0.452 35 R N 0.542 121.033 120.500 -0.015 0.000 2.083 35 R HA -0.207 4.136 4.340 0.004 0.000 0.237 35 R C 2.067 178.356 176.300 -0.018 0.000 1.137 35 R CA 2.134 58.226 56.100 -0.013 0.000 0.951 35 R CB -0.127 30.167 30.300 -0.010 0.000 0.851 35 R HN 0.271 nan 8.270 nan 0.000 0.434 36 E N 0.094 120.282 120.200 -0.021 0.000 2.077 36 E HA -0.184 4.168 4.350 0.004 0.000 0.193 36 E C 2.050 178.629 176.600 -0.035 0.000 0.989 36 E CA 1.280 57.666 56.400 -0.024 0.000 0.800 36 E CB 0.026 29.712 29.700 -0.022 0.000 0.746 36 E HN 0.344 nan 8.360 nan 0.000 0.452 37 K N 0.217 120.593 120.400 -0.040 0.000 2.148 37 K HA -0.114 4.209 4.320 0.004 0.000 0.204 37 K C 1.936 178.494 176.600 -0.070 0.000 1.050 37 K CA 0.531 56.784 56.287 -0.058 0.000 0.942 37 K CB 0.038 32.502 32.500 -0.060 0.000 0.724 37 K HN 0.014 nan 8.250 nan 0.000 0.446 38 L N 0.872 122.066 121.223 -0.048 0.000 2.131 38 L HA -0.053 4.290 4.340 0.004 0.000 0.206 38 L C 1.889 178.733 176.870 -0.042 0.000 1.087 38 L CA 1.355 56.172 54.840 -0.039 0.000 0.767 38 L CB -0.373 41.680 42.059 -0.010 0.000 0.917 38 L HN 0.129 nan 8.230 nan 0.000 0.441 39 L N -1.336 119.867 121.223 -0.033 0.000 2.056 39 L HA -0.226 4.117 4.340 0.004 0.000 0.207 39 L C 2.379 179.224 176.870 -0.042 0.000 1.078 39 L CA 1.206 56.030 54.840 -0.027 0.000 0.749 39 L CB -0.331 41.716 42.059 -0.020 0.000 0.901 39 L HN 0.209 nan 8.230 nan 0.000 0.433 40 I N -1.135 119.401 120.570 -0.056 0.000 2.252 40 I HA -0.254 3.918 4.170 0.004 0.000 0.245 40 I C 2.593 178.649 176.117 -0.102 0.000 1.102 40 I CA 0.950 62.211 61.300 -0.064 0.000 1.385 40 I CB -0.247 37.716 38.000 -0.062 0.000 1.064 40 I HN 0.156 nan 8.210 nan 0.000 0.414 41 S N 0.472 116.072 115.700 -0.166 0.000 2.370 41 S HA -0.147 4.326 4.470 0.004 0.000 0.226 41 S C 2.103 176.560 174.600 -0.238 0.000 1.033 41 S CA 1.288 59.288 58.200 -0.333 0.000 1.011 41 S CB -0.274 62.578 63.200 -0.580 0.000 0.852 41 S HN 0.221 nan 8.310 nan 0.000 0.457 42 V N 1.821 121.676 119.914 -0.099 0.000 2.307 42 V HA -0.162 3.961 4.120 0.004 0.000 0.245 42 V C 2.644 178.736 176.094 -0.004 0.000 1.045 42 V CA 1.653 63.953 62.300 0.000 0.000 1.024 42 V CB -1.206 30.631 31.823 0.023 0.000 0.651 42 V HN 0.535 nan 8.190 nan 0.000 0.449 43 A N -1.056 121.752 122.820 -0.020 0.000 1.908 43 A HA -0.277 4.046 4.320 0.004 0.000 0.218 43 A C 2.323 179.901 177.584 -0.010 0.000 1.181 43 A CA 2.334 54.365 52.037 -0.011 0.000 0.627 43 A CB -1.153 17.838 19.000 -0.015 0.000 0.818 43 A HN 0.596 nan 8.150 nan 0.000 0.445 44 C N -0.793 118.492 119.300 -0.025 0.000 2.435 44 C HA -0.011 4.452 4.460 0.004 0.000 0.279 44 C C 3.211 178.205 174.990 0.007 0.000 1.321 44 C CA 1.168 60.178 59.018 -0.015 0.000 1.752 44 C CB -1.182 26.539 27.740 -0.030 0.000 1.959 44 C HN 0.615 nan 8.230 nan 0.000 0.500 45 S N 0.563 116.274 115.700 0.018 0.000 2.402 45 S HA -0.106 4.367 4.470 0.004 0.000 0.229 45 S C 1.835 176.461 174.600 0.043 0.000 1.021 45 S CA 1.138 59.374 58.200 0.061 0.000 0.974 45 S CB -0.170 63.111 63.200 0.134 0.000 0.800 45 S HN 0.518 nan 8.310 nan 0.000 0.484 46 V N 1.603 121.534 119.914 0.029 0.000 2.488 46 V HA -0.057 4.066 4.120 0.004 0.000 0.246 46 V C 2.578 178.682 176.094 0.015 0.000 1.046 46 V CA 1.416 63.728 62.300 0.021 0.000 1.053 46 V CB -1.034 30.799 31.823 0.016 0.000 0.679 46 V HN 0.507 nan 8.190 nan 0.000 0.458 47 A N -0.165 122.663 122.820 0.013 0.000 1.877 47 A HA -0.152 4.170 4.320 0.004 0.000 0.216 47 A C 2.233 179.824 177.584 0.013 0.000 1.186 47 A CA 2.022 54.066 52.037 0.011 0.000 0.620 47 A CB -0.602 18.403 19.000 0.008 0.000 0.822 47 A HN 0.347 nan 8.150 nan 0.000 0.443 48 V N -0.942 118.982 119.914 0.017 0.000 3.380 48 V HA -0.009 4.114 4.120 0.004 0.000 0.268 48 V C 0.951 177.054 176.094 0.016 0.000 1.168 48 V CA 0.911 63.222 62.300 0.018 0.000 1.156 48 V CB -1.211 30.627 31.823 0.026 0.000 0.785 48 V HN 0.635 nan 8.190 nan 0.000 0.487 49 R N -0.822 119.688 120.500 0.017 0.000 3.336 49 R HA -0.207 4.136 4.340 0.004 0.000 0.260 49 R C -0.039 176.269 176.300 0.013 0.000 1.032 49 R CA 0.687 56.795 56.100 0.013 0.000 0.693 49 R CB -1.884 28.421 30.300 0.008 0.000 1.134 49 R HN 0.537 nan 8.270 nan 0.000 0.433 50 C N -0.017 119.296 119.300 0.022 0.000 2.258 50 C HA 0.237 4.700 4.460 0.004 0.000 0.321 50 C C 1.649 176.652 174.990 0.021 0.000 1.168 50 C CA -0.763 58.266 59.018 0.019 0.000 1.531 50 C CB 0.744 28.501 27.740 0.029 0.000 2.095 50 C HN 0.599 nan 8.230 nan 0.000 0.449 51 D N 3.321 123.726 120.400 0.009 0.000 2.104 51 D HA -0.106 4.537 4.640 0.004 0.000 0.194 51 D C 2.098 178.398 176.300 0.001 0.000 0.994 51 D CA 2.201 56.205 54.000 0.006 0.000 0.830 51 D CB 0.327 41.127 40.800 -0.000 0.000 0.959 51 D HN 0.786 nan 8.370 nan 0.000 0.452 52 A N -0.411 122.403 122.820 -0.009 0.000 1.877 52 A HA -0.195 4.128 4.320 0.004 0.000 0.216 52 A C 2.521 180.083 177.584 -0.038 0.000 1.186 52 A CA 1.627 53.650 52.037 -0.024 0.000 0.620 52 A CB -0.995 17.987 19.000 -0.029 0.000 0.822 52 A HN 0.503 nan 8.150 nan 0.000 0.443 53 C N -1.006 118.284 119.300 -0.016 0.000 2.429 53 C HA -0.079 4.384 4.460 0.004 0.000 0.277 53 C C 2.977 177.989 174.990 0.037 0.000 1.262 53 C CA 1.394 60.405 59.018 -0.012 0.000 1.733 53 C CB -1.700 26.105 27.740 0.109 0.000 2.010 53 C HN 0.632 nan 8.230 nan 0.000 0.483 54 T N 1.006 115.602 114.554 0.070 0.000 2.684 54 T HA -0.169 4.183 4.350 0.004 0.000 0.267 54 T C 1.974 176.701 174.700 0.045 0.000 1.036 54 T CA 1.426 63.576 62.100 0.083 0.000 1.148 54 T CB -0.273 68.626 68.868 0.052 0.000 0.863 54 T HN 0.581 nan 8.240 nan 0.000 0.436 55 R N 0.662 121.165 120.500 0.006 0.000 2.080 55 R HA -0.054 4.289 4.340 0.004 0.000 0.236 55 R C 2.704 178.987 176.300 -0.028 0.000 1.137 55 R CA 1.510 57.605 56.100 -0.008 0.000 0.943 55 R CB -0.325 29.965 30.300 -0.017 0.000 0.846 55 R HN 0.286 nan 8.270 nan 0.000 0.431 56 R N 0.161 120.609 120.500 -0.086 0.000 2.082 56 R HA -0.173 4.169 4.340 0.004 0.000 0.234 56 R C 2.284 178.508 176.300 -0.127 0.000 1.136 56 R CA 1.762 57.773 56.100 -0.149 0.000 0.935 56 R CB -0.230 29.908 30.300 -0.270 0.000 0.842 56 R HN 0.390 nan 8.270 nan 0.000 0.430 57 H N -0.428 118.645 119.070 0.005 0.000 2.387 57 H HA -0.036 4.522 4.556 0.004 0.000 0.299 57 H C 1.915 177.243 175.328 -0.000 0.000 1.090 57 H CA 1.423 57.472 56.048 0.002 0.000 1.332 57 H CB -0.270 29.494 29.762 0.002 0.000 1.386 57 H HN 0.425 nan 8.280 nan 0.000 0.516 58 A N 0.971 123.856 122.820 0.109 0.000 1.898 58 A HA -0.159 4.164 4.320 0.004 0.000 0.216 58 A C 2.389 179.995 177.584 0.037 0.000 1.181 58 A CA 1.643 53.716 52.037 0.061 0.000 0.620 58 A CB -0.190 18.835 19.000 0.042 0.000 0.819 58 A HN 0.282 nan 8.150 nan 0.000 0.442 59 E N 0.508 120.721 120.200 0.022 0.000 2.110 59 E HA -0.164 4.188 4.350 0.004 0.000 0.193 59 E C 1.860 178.469 176.600 0.016 0.000 0.988 59 E CA 1.733 58.139 56.400 0.011 0.000 0.804 59 E CB -0.264 29.434 29.700 -0.003 0.000 0.745 59 E HN 0.724 nan 8.360 nan 0.000 0.458 60 E N -0.284 119.931 120.200 0.026 0.000 2.072 60 E HA -0.133 4.219 4.350 0.004 0.000 0.191 60 E C 2.055 178.673 176.600 0.030 0.000 0.985 60 E CA 0.854 57.272 56.400 0.031 0.000 0.801 60 E CB -0.209 29.522 29.700 0.053 0.000 0.750 60 E HN 0.346 nan 8.360 nan 0.000 0.452 61 A N 1.122 123.965 122.820 0.039 0.000 1.940 61 A HA -0.194 4.129 4.320 0.004 0.000 0.219 61 A C 2.096 179.690 177.584 0.017 0.000 1.176 61 A CA 1.174 53.227 52.037 0.027 0.000 0.631 61 A CB -0.423 18.595 19.000 0.029 0.000 0.814 61 A HN 0.090 nan 8.150 nan 0.000 0.446 62 L N 0.093 121.325 121.223 0.016 0.000 2.005 62 L HA -0.116 4.227 4.340 0.004 0.000 0.207 62 L C 2.302 179.177 176.870 0.008 0.000 1.072 62 L CA 1.792 56.638 54.840 0.011 0.000 0.744 62 L CB -0.938 41.127 42.059 0.010 0.000 0.895 62 L HN 0.357 nan 8.230 nan 0.000 0.433 63 E N -0.457 119.748 120.200 0.009 0.000 2.396 63 E HA -0.139 4.214 4.350 0.004 0.000 0.200 63 E C 1.810 178.413 176.600 0.006 0.000 1.023 63 E CA 1.068 57.472 56.400 0.007 0.000 0.857 63 E CB -0.233 29.471 29.700 0.007 0.000 0.775 63 E HN 0.481 nan 8.360 nan 0.000 0.525 64 A N -0.643 122.181 122.820 0.007 0.000 2.348 64 A HA 0.462 4.785 4.320 0.004 0.000 0.224 64 A C 1.600 179.186 177.584 0.003 0.000 1.227 64 A CA 0.763 52.803 52.037 0.004 0.000 0.885 64 A CB 0.424 19.427 19.000 0.005 0.000 0.933 64 A HN 0.241 nan 8.150 nan 0.000 0.506 65 G N -0.671 108.131 108.800 0.003 0.000 2.184 65 G HA2 -0.165 3.798 3.960 0.004 0.000 0.206 65 G HA3 -0.165 3.798 3.960 0.004 0.000 0.206 65 G C 0.098 175.000 174.900 0.002 0.000 0.995 65 G CA -0.036 45.066 45.100 0.002 0.000 0.651 65 G HN 0.385 nan 8.290 nan 0.000 0.511 66 I N 2.141 122.713 120.570 0.004 0.000 2.496 66 I HA 0.363 4.535 4.170 0.004 0.000 0.285 66 I C 1.274 177.393 176.117 0.004 0.000 1.080 66 I CA 0.044 61.346 61.300 0.003 0.000 1.404 66 I CB 1.334 39.337 38.000 0.004 0.000 1.403 66 I HN 0.138 nan 8.210 nan 0.000 0.539 67 T N 3.727 118.283 114.554 0.003 0.000 2.816 67 T HA 0.108 4.461 4.350 0.004 0.000 0.282 67 T C 1.080 175.783 174.700 0.005 0.000 0.993 67 T CA -0.251 61.851 62.100 0.004 0.000 0.994 67 T CB 0.756 69.626 68.868 0.003 0.000 1.025 67 T HN 0.688 nan 8.240 nan 0.000 0.529 68 E N 1.196 121.399 120.200 0.005 0.000 2.358 68 E HA 0.042 4.395 4.350 0.004 0.000 0.195 68 E C 2.032 178.635 176.600 0.005 0.000 1.010 68 E CA 0.550 56.954 56.400 0.006 0.000 0.856 68 E CB -0.175 29.529 29.700 0.006 0.000 0.795 68 E HN 0.849 nan 8.360 nan 0.000 0.504 69 G N 1.501 110.304 108.800 0.004 0.000 2.394 69 G HA2 -0.244 3.718 3.960 0.004 0.000 0.215 69 G HA3 -0.244 3.718 3.960 0.004 0.000 0.215 69 G C 1.322 176.224 174.900 0.003 0.000 1.165 69 G CA 0.273 45.374 45.100 0.003 0.000 0.784 69 G HN 0.177 nan 8.290 nan 0.000 0.535 70 E N -0.427 119.774 120.200 0.002 0.000 2.208 70 E HA 0.013 4.365 4.350 0.004 0.000 0.193 70 E C 2.278 178.879 176.600 0.002 0.000 0.988 70 E CA 0.046 56.447 56.400 0.001 0.000 0.828 70 E CB -0.007 29.693 29.700 0.001 0.000 0.763 70 E HN 0.239 nan 8.360 nan 0.000 0.478 71 L N 0.500 121.725 121.223 0.004 0.000 2.109 71 L HA -0.026 4.317 4.340 0.004 0.000 0.207 71 L C 2.185 179.059 176.870 0.006 0.000 1.086 71 L CA 1.413 56.257 54.840 0.006 0.000 0.760 71 L CB -0.597 41.469 42.059 0.010 0.000 0.910 71 L HN 0.037 nan 8.230 nan 0.000 0.437 72 A N -0.952 121.871 122.820 0.005 0.000 1.969 72 A HA -0.206 4.116 4.320 0.004 0.000 0.218 72 A C 2.230 179.816 177.584 0.004 0.000 1.169 72 A CA 1.555 53.595 52.037 0.005 0.000 0.635 72 A CB -0.434 18.569 19.000 0.004 0.000 0.810 72 A HN 0.426 nan 8.150 nan 0.000 0.445 73 E N 0.616 120.818 120.200 0.003 0.000 2.106 73 E HA -0.033 4.320 4.350 0.004 0.000 0.192 73 E C 1.903 178.504 176.600 0.001 0.000 0.984 73 E CA 1.585 57.986 56.400 0.001 0.000 0.806 73 E CB -0.492 29.209 29.700 0.001 0.000 0.750 73 E HN 0.433 nan 8.360 nan 0.000 0.458 74 A N 0.773 123.594 122.820 0.000 0.000 1.930 74 A HA 0.058 4.381 4.320 0.004 0.000 0.217 74 A C 2.440 180.024 177.584 0.000 0.000 1.175 74 A CA 1.851 53.887 52.037 -0.002 0.000 0.627 74 A CB -0.936 18.061 19.000 -0.004 0.000 0.815 74 A HN 0.390 nan 8.150 nan 0.000 0.443 75 A N -0.010 122.812 122.820 0.003 0.000 1.902 75 A HA 0.174 4.496 4.320 0.004 0.000 0.217 75 A C 2.495 180.082 177.584 0.004 0.000 1.181 75 A CA 1.982 54.022 52.037 0.005 0.000 0.623 75 A CB -1.015 17.989 19.000 0.008 0.000 0.818 75 A HN 1.051 nan 8.150 nan 0.000 0.443 76 A N -0.461 122.361 122.820 0.004 0.000 1.940 76 A HA -0.029 4.294 4.320 0.004 0.000 0.219 76 A C 2.210 179.796 177.584 0.003 0.000 1.176 76 A CA 1.856 53.895 52.037 0.003 0.000 0.631 76 A CB -0.917 18.084 19.000 0.003 0.000 0.814 76 A HN 0.411 nan 8.150 nan 0.000 0.446 77 V N -0.198 119.717 119.914 0.002 0.000 2.343 77 V HA -0.251 3.872 4.120 0.004 0.000 0.247 77 V C 3.042 179.137 176.094 0.002 0.000 1.051 77 V CA 1.906 64.206 62.300 0.001 0.000 1.036 77 V CB -1.301 30.522 31.823 -0.001 0.000 0.654 77 V HN 0.617 nan 8.190 nan 0.000 0.451 78 A N 0.057 122.878 122.820 0.002 0.000 1.933 78 A HA -0.126 4.197 4.320 0.004 0.000 0.218 78 A C 2.425 180.011 177.584 0.005 0.000 1.175 78 A CA 2.127 54.166 52.037 0.003 0.000 0.628 78 A CB -0.744 18.258 19.000 0.004 0.000 0.814 78 A HN 0.576 nan 8.150 nan 0.000 0.444 79 A N -0.533 122.290 122.820 0.005 0.000 1.902 79 A HA -0.016 4.307 4.320 0.004 0.000 0.217 79 A C 2.129 179.716 177.584 0.005 0.000 1.181 79 A CA 1.703 53.743 52.037 0.005 0.000 0.623 79 A CB -0.602 18.401 19.000 0.005 0.000 0.818 79 A HN 0.709 nan 8.150 nan 0.000 0.443 80 L N -0.622 120.604 121.223 0.005 0.000 2.046 80 L HA -0.093 4.250 4.340 0.004 0.000 0.208 80 L C 2.068 178.941 176.870 0.006 0.000 1.077 80 L CA 1.740 56.583 54.840 0.005 0.000 0.747 80 L CB -0.475 41.586 42.059 0.004 0.000 0.896 80 L HN 0.288 nan 8.230 nan 0.000 0.432 81 I N -0.586 119.987 120.570 0.005 0.000 2.315 81 I HA -0.172 4.000 4.170 0.004 0.000 0.248 81 I C 2.565 178.686 176.117 0.007 0.000 1.117 81 I CA 0.991 62.294 61.300 0.006 0.000 1.404 81 I CB -0.645 37.358 38.000 0.005 0.000 1.071 81 I HN 0.204 nan 8.210 nan 0.000 0.419 82 R N 0.338 120.841 120.500 0.006 0.000 2.083 82 R HA -0.108 4.235 4.340 0.004 0.000 0.237 82 R C 2.239 178.542 176.300 0.006 0.000 1.137 82 R CA 1.675 57.778 56.100 0.006 0.000 0.951 82 R CB -0.974 29.330 30.300 0.006 0.000 0.851 82 R HN 0.408 nan 8.270 nan 0.000 0.434 83 A N 0.324 123.148 122.820 0.007 0.000 1.897 83 A HA -0.001 4.322 4.320 0.004 0.000 0.215 83 A C 2.419 180.008 177.584 0.009 0.000 1.181 83 A CA 1.540 53.581 52.037 0.007 0.000 0.620 83 A CB -0.941 18.063 19.000 0.007 0.000 0.821 83 A HN 0.423 nan 8.150 nan 0.000 0.443 84 G N 0.215 109.021 108.800 0.010 0.000 2.442 84 G HA2 -0.222 3.741 3.960 0.004 0.000 0.219 84 G HA3 -0.222 3.741 3.960 0.004 0.000 0.219 84 G C 1.908 176.816 174.900 0.013 0.000 1.141 84 G CA 1.798 46.905 45.100 0.012 0.000 0.763 84 G HN 0.827 nan 8.290 nan 0.000 0.554 85 S N 0.565 116.272 115.700 0.011 0.000 2.436 85 S HA 0.464 4.936 4.470 0.004 0.000 0.228 85 S C 1.602 176.208 174.600 0.011 0.000 1.014 85 S CA 0.690 58.897 58.200 0.011 0.000 0.950 85 S CB -0.184 63.022 63.200 0.009 0.000 0.784 85 S HN 0.635 nan 8.310 nan 0.000 0.504 89 T N 0.142 114.708 114.554 0.020 0.000 2.904 89 T HA 0.168 4.521 4.350 0.004 0.000 0.267 89 T C 1.704 176.408 174.700 0.007 0.000 1.059 89 T CA 1.297 63.404 62.100 0.012 0.000 1.137 89 T CB -0.424 68.446 68.868 0.003 0.000 0.879 89 T HN 0.471 nan 8.240 nan 0.000 0.467 90 A N 2.033 124.858 122.820 0.009 0.000 2.076 90 A HA -0.099 4.224 4.320 0.004 0.000 0.220 90 A C 2.449 180.030 177.584 -0.005 0.000 1.160 90 A CA 1.804 53.834 52.037 -0.010 0.000 0.653 90 A CB -0.766 18.237 19.000 0.006 0.000 0.801 90 A HN 0.599 nan 8.150 nan 0.000 0.455 91 S N -0.364 115.386 115.700 0.084 0.000 2.507 91 S HA 0.201 4.674 4.470 0.004 0.000 0.235 91 S C 1.660 176.354 174.600 0.156 0.000 0.988 91 S CA 0.798 59.132 58.200 0.222 0.000 0.944 91 S CB -0.391 62.935 63.200 0.210 0.000 0.762 91 S HN 0.820 nan 8.310 nan 0.000 0.526 92 A N 2.083 124.919 122.820 0.026 0.000 2.235 92 A HA 0.264 4.586 4.320 0.004 0.000 0.208 92 A C 1.987 179.518 177.584 -0.088 0.000 1.172 92 A CA 0.661 52.699 52.037 0.000 0.000 0.786 92 A CB -0.943 18.053 19.000 -0.007 0.000 0.804 92 A HN 0.825 nan 8.150 nan 0.000 0.479 93 I N -4.452 115.964 120.570 -0.256 0.000 2.676 93 I HA 0.071 4.244 4.170 0.004 0.000 0.259 93 I C 0.110 175.962 176.117 -0.442 0.000 1.194 93 I CA 0.160 61.223 61.300 -0.395 0.000 1.473 93 I CB -0.367 37.293 38.000 -0.568 0.000 1.096 93 I HN 0.063 nan 8.210 nan 0.000 0.443 94 F N 2.446 122.396 119.950 0.001 0.000 2.389 94 F HA 0.463 4.993 4.527 0.005 0.000 0.337 94 F C 1.247 177.048 175.800 0.001 0.000 1.112 94 F CA -0.682 57.318 58.000 0.001 0.000 1.192 94 F CB 0.367 39.367 39.000 0.001 0.000 1.185 94 F HN -0.160 nan 8.300 nan 0.000 0.552 95 R N 0.000 120.608 120.500 0.180 0.000 2.786 95 R HA 0.000 4.343 4.340 0.004 0.000 0.208 95 R CA 0.000 56.159 56.100 0.098 0.000 0.921 95 R CB 0.000 30.343 30.300 0.071 0.000 0.687 95 R HN 0.000 nan 8.270 nan 0.000 0.535