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 2gf4_1_B DATA FIRST_RESID 2 DATA SEQUENCE HKDELLELHE QXVNIKDQFL GFDHVDETAF AAYEELDVEP SHVHKSKSEH DATA SEQUENCE KHAVFLLGNA LAAAXSEDEF SSAG 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 2 H HA 0.000 nan 4.556 nan 0.000 0.000 2 H C 0.000 175.331 175.328 0.005 0.000 0.000 2 H CA 0.000 56.053 56.048 0.009 0.000 0.000 2 H CB 0.000 29.765 29.762 0.005 0.000 0.000 3 K N 0.424 120.905 120.400 0.135 0.000 2.063 3 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 3 K C 0.587 177.198 176.600 0.018 0.000 1.048 3 K CA 2.186 58.507 56.287 0.056 0.000 0.928 3 K CB 0.075 32.602 32.500 0.045 0.000 0.713 3 K HN 0.328 nan 8.250 nan 0.000 0.442 4 D N 0.640 121.061 120.400 0.035 0.000 2.149 4 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 4 D C 1.678 177.986 176.300 0.013 0.000 0.990 4 D CA 1.246 55.249 54.000 0.003 0.000 0.839 4 D CB -0.028 40.775 40.800 0.005 0.000 0.948 4 D HN 0.387 nan 8.370 nan 0.000 0.460 5 E N -0.201 120.032 120.200 0.055 0.000 2.072 5 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 5 E C 2.042 178.656 176.600 0.024 0.000 0.985 5 E CA 0.349 56.775 56.400 0.044 0.000 0.801 5 E CB -0.077 29.660 29.700 0.062 0.000 0.750 5 E HN 0.139 nan 8.360 nan 0.000 0.452 6 L N 0.982 122.219 121.223 0.022 0.000 2.056 6 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 6 L C 2.029 178.904 176.870 0.009 0.000 1.078 6 L CA 1.421 56.277 54.840 0.027 0.000 0.749 6 L CB -0.177 41.905 42.059 0.039 0.000 0.901 6 L HN 0.106 nan 8.230 nan 0.000 0.433 7 L N -0.778 120.400 121.223 -0.075 0.000 2.083 7 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 7 L C 2.492 179.338 176.870 -0.041 0.000 1.083 7 L CA 1.435 56.193 54.840 -0.137 0.000 0.752 7 L CB -0.641 41.291 42.059 -0.211 0.000 0.899 7 L HN 0.356 nan 8.230 nan 0.000 0.433 8 E N -0.080 120.106 120.200 -0.024 0.000 2.106 8 E HA -0.244 4.105 4.350 -0.000 0.000 0.192 8 E C 2.111 178.719 176.600 0.013 0.000 0.984 8 E CA 0.952 57.345 56.400 -0.012 0.000 0.806 8 E CB -0.109 29.587 29.700 -0.007 0.000 0.750 8 E HN 0.251 nan 8.360 nan 0.000 0.458 9 L N 0.660 121.904 121.223 0.035 0.000 2.056 9 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 9 L C 2.242 179.168 176.870 0.093 0.000 1.078 9 L CA 1.969 56.837 54.840 0.046 0.000 0.749 9 L CB -0.570 41.516 42.059 0.045 0.000 0.901 9 L HN 0.194 nan 8.230 nan 0.000 0.433 10 H N -1.439 117.632 119.070 0.001 0.000 2.353 10 H HA -0.218 4.338 4.556 -0.000 0.000 0.300 10 H C 2.121 177.436 175.328 -0.022 0.000 1.090 10 H CA 1.282 57.342 56.048 0.020 0.000 1.327 10 H CB 0.377 30.210 29.762 0.119 0.000 1.383 10 H HN 0.470 nan 8.280 nan 0.000 0.508 11 E N 0.526 120.724 120.200 -0.003 0.000 2.077 11 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 11 E C 0.812 177.380 176.600 -0.053 0.000 0.989 11 E CA 0.772 57.120 56.400 -0.086 0.000 0.800 11 E CB 0.098 29.750 29.700 -0.080 0.000 0.746 11 E HN 0.386 nan 8.360 nan 0.000 0.452 15 N N 0.975 119.599 118.700 -0.126 0.000 2.120 15 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 15 N C 1.666 177.105 175.510 -0.118 0.000 1.024 15 N CA 1.727 54.715 53.050 -0.103 0.000 0.852 15 N CB 0.063 38.511 38.487 -0.066 0.000 1.003 15 N HN 0.353 nan 8.380 nan 0.000 0.424 16 I N 1.822 122.320 120.570 -0.120 0.000 2.127 16 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 16 I C 2.387 178.407 176.117 -0.163 0.000 1.075 16 I CA 1.393 62.630 61.300 -0.104 0.000 1.334 16 I CB -1.050 36.898 38.000 -0.087 0.000 1.040 16 I HN 0.165 nan 8.210 nan 0.000 0.405 17 K N 0.987 121.194 120.400 -0.321 0.000 2.044 17 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 17 K C 1.706 178.160 176.600 -0.244 0.000 1.049 17 K CA 2.120 58.101 56.287 -0.511 0.000 0.927 17 K CB -0.050 31.924 32.500 -0.877 0.000 0.713 17 K HN 0.211 nan 8.250 nan 0.000 0.443 18 D N 0.153 120.426 120.400 -0.211 0.000 2.144 18 D HA -0.181 4.459 4.640 -0.000 0.000 0.200 18 D C 1.914 178.109 176.300 -0.176 0.000 0.978 18 D CA 0.955 54.867 54.000 -0.148 0.000 0.833 18 D CB -0.142 40.586 40.800 -0.120 0.000 0.961 18 D HN 0.431 nan 8.370 nan 0.000 0.470 19 Q N -0.450 119.225 119.800 -0.209 0.000 2.020 19 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 19 Q C 2.193 177.687 176.000 -0.843 0.000 0.982 19 Q CA 1.130 56.720 55.803 -0.355 0.000 0.838 19 Q CB -0.306 28.307 28.738 -0.208 0.000 0.899 19 Q HN 0.276 nan 8.270 nan 0.000 0.423 20 F N 1.061 120.560 119.950 -0.752 0.000 2.095 20 F HA -0.223 4.304 4.527 0.000 0.000 0.298 20 F C 1.768 177.294 175.800 -0.456 0.000 1.104 20 F CA 1.514 59.086 58.000 -0.714 0.000 1.232 20 F CB -0.238 38.692 39.000 -0.116 0.000 0.987 20 F HN 0.085 nan 8.300 nan 0.000 0.475 21 L N -0.011 121.162 121.223 -0.083 0.000 2.353 21 L HA -0.135 4.204 4.340 -0.000 0.000 0.220 21 L C 2.398 179.156 176.870 -0.186 0.000 1.133 21 L CA 0.987 55.780 54.840 -0.078 0.000 0.798 21 L CB -1.280 40.810 42.059 0.052 0.000 0.922 21 L HN 0.402 nan 8.230 nan 0.000 0.445 22 G N -1.113 107.514 108.800 -0.289 0.000 2.985 22 G HA2 0.008 3.968 3.960 -0.000 0.000 0.209 22 G HA3 0.008 3.968 3.960 -0.000 0.000 0.209 22 G C 0.375 175.272 174.900 -0.005 0.000 1.165 22 G CA -0.318 44.689 45.100 -0.156 0.000 0.776 22 G HN 0.001 nan 8.290 nan 0.000 0.541 23 F N 0.489 120.335 119.950 -0.173 0.000 2.370 23 F HA 0.380 4.907 4.527 -0.000 0.000 0.319 23 F C 0.459 176.148 175.800 -0.184 0.000 1.129 23 F CA -2.458 55.435 58.000 -0.179 0.000 1.109 23 F CB 0.498 39.358 39.000 -0.234 0.000 1.262 23 F HN -0.116 nan 8.300 nan 0.000 0.534 24 D N -0.266 120.179 120.400 0.076 0.000 2.425 24 D HA 0.114 4.753 4.640 -0.000 0.000 0.247 24 D C -0.516 175.796 176.300 0.019 0.000 1.147 24 D CA 0.387 54.375 54.000 -0.020 0.000 0.879 24 D CB -0.138 40.684 40.800 0.037 0.000 1.179 24 D HN 0.519 nan 8.370 nan 0.000 0.456 25 H N 0.421 119.478 119.070 -0.022 0.000 2.499 25 H HA -0.146 4.410 4.556 -0.000 0.000 0.321 25 H C -0.226 175.076 175.328 -0.044 0.000 1.026 25 H CA 0.616 56.650 56.048 -0.025 0.000 1.077 25 H CB -1.375 28.379 29.762 -0.014 0.000 1.612 25 H HN 0.199 nan 8.280 nan 0.000 0.374 26 V N -2.247 117.647 119.914 -0.033 0.000 2.994 26 V HA 0.467 4.586 4.120 -0.000 0.000 0.318 26 V C 0.590 176.683 176.094 -0.001 0.000 1.085 26 V CA -1.069 61.160 62.300 -0.119 0.000 0.998 26 V CB 2.366 33.858 31.823 -0.552 0.000 1.063 26 V HN 0.311 nan 8.190 nan 0.000 0.447 27 D N 2.323 122.790 120.400 0.111 0.000 2.374 27 D HA 0.114 4.753 4.640 -0.000 0.000 0.240 27 D C 1.285 177.697 176.300 0.187 0.000 1.229 27 D CA -0.048 54.037 54.000 0.142 0.000 0.895 27 D CB 1.042 41.928 40.800 0.143 0.000 1.046 27 D HN 0.803 nan 8.370 nan 0.000 0.498 28 E N 1.981 122.255 120.200 0.123 0.000 2.472 28 E HA -0.159 4.191 4.350 -0.000 0.000 0.200 28 E C 0.813 177.505 176.600 0.153 0.000 1.046 28 E CA 0.842 57.327 56.400 0.141 0.000 0.871 28 E CB -0.586 29.161 29.700 0.080 0.000 0.806 28 E HN 0.450 nan 8.360 nan 0.000 0.533 29 T N -3.448 111.173 114.554 0.112 0.000 3.105 29 T HA 0.560 4.910 4.350 -0.000 0.000 0.253 29 T C 1.714 176.433 174.700 0.032 0.000 1.047 29 T CA 0.229 62.379 62.100 0.084 0.000 0.944 29 T CB 0.526 69.426 68.868 0.053 0.000 1.016 29 T HN 0.179 nan 8.240 nan 0.000 0.544 30 A N 1.209 124.017 122.820 -0.021 0.000 2.024 30 A HA 0.145 4.465 4.320 -0.000 0.000 0.220 30 A C 1.218 178.492 177.584 -0.516 0.000 1.164 30 A CA 0.830 52.676 52.037 -0.317 0.000 0.643 30 A CB -0.909 17.776 19.000 -0.526 0.000 0.806 30 A HN 0.622 nan 8.150 nan 0.000 0.451 31 F N -0.929 119.028 119.950 0.011 0.000 2.730 31 F HA 0.414 4.941 4.527 -0.000 0.000 0.295 31 F C 1.901 177.752 175.800 0.086 0.000 1.143 31 F CA 0.134 58.146 58.000 0.021 0.000 1.367 31 F CB 0.106 39.111 39.000 0.009 0.000 0.970 31 F HN 0.212 nan 8.300 nan 0.000 0.514 32 A N 0.204 123.109 122.820 0.143 0.000 2.067 32 A HA 0.011 4.330 4.320 -0.000 0.000 0.219 32 A C 2.375 180.028 177.584 0.116 0.000 1.158 32 A CA 1.567 53.680 52.037 0.127 0.000 0.661 32 A CB -0.545 18.500 19.000 0.076 0.000 0.801 32 A HN 0.373 nan 8.150 nan 0.000 0.452 33 A N -1.450 121.435 122.820 0.109 0.000 1.970 33 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 33 A C 2.035 179.702 177.584 0.138 0.000 1.170 33 A CA 1.343 53.440 52.037 0.100 0.000 0.645 33 A CB -0.677 18.371 19.000 0.080 0.000 0.816 33 A HN 0.729 nan 8.150 nan 0.000 0.447 34 Y N 1.101 121.440 120.300 0.066 0.000 2.200 34 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 34 Y C 2.135 178.071 175.900 0.060 0.000 1.137 34 Y CA 2.022 60.154 58.100 0.054 0.000 1.163 34 Y CB -0.049 38.464 38.460 0.087 0.000 0.988 34 Y HN 0.337 nan 8.280 nan 0.000 0.518 35 E N 0.545 120.772 120.200 0.045 0.000 2.153 35 E HA -0.208 4.141 4.350 -0.000 0.000 0.194 35 E C 1.940 178.492 176.600 -0.080 0.000 0.988 35 E CA 1.392 57.745 56.400 -0.078 0.000 0.811 35 E CB -0.225 29.511 29.700 0.060 0.000 0.746 35 E HN 0.715 nan 8.360 nan 0.000 0.466 36 E N 0.535 120.724 120.200 -0.019 0.000 2.153 36 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 36 E C 2.060 178.644 176.600 -0.026 0.000 0.988 36 E CA 0.401 56.798 56.400 -0.005 0.000 0.811 36 E CB -0.068 29.649 29.700 0.028 0.000 0.746 36 E HN 0.048 nan 8.360 nan 0.000 0.466 37 L N 1.303 122.491 121.223 -0.058 0.000 2.141 37 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 37 L C 0.326 177.150 176.870 -0.076 0.000 1.094 37 L CA 1.548 56.362 54.840 -0.043 0.000 0.763 37 L CB -0.107 41.926 42.059 -0.043 0.000 0.908 37 L HN 0.071 nan 8.230 nan 0.000 0.437 38 D N -0.698 119.611 120.400 -0.151 0.000 2.708 38 D HA -0.183 4.457 4.640 -0.000 0.000 0.236 38 D C -0.836 175.465 176.300 0.001 0.000 1.146 38 D CA 0.816 54.767 54.000 -0.080 0.000 0.662 38 D CB -1.073 39.729 40.800 0.004 0.000 1.059 38 D HN 0.105 nan 8.370 nan 0.000 0.428 39 V N 1.321 121.159 119.914 -0.126 0.000 2.378 39 V HA 0.455 4.574 4.120 -0.000 0.000 0.288 39 V C 0.464 176.513 176.094 -0.074 0.000 1.016 39 V CA -0.522 61.759 62.300 -0.031 0.000 0.840 39 V CB 1.821 33.587 31.823 -0.094 0.000 0.994 39 V HN 0.125 nan 8.190 nan 0.000 0.431 40 E N 5.428 125.364 120.200 -0.440 0.000 2.320 40 E HA 0.407 4.757 4.350 -0.000 0.000 0.264 40 E C -2.054 174.297 176.600 -0.414 0.000 0.923 40 E CA -1.915 54.225 56.400 -0.433 0.000 0.796 40 E CB 2.057 31.375 29.700 -0.638 0.000 1.262 40 E HN 0.259 nan 8.360 nan 0.000 0.428 41 P HA -0.221 nan 4.420 nan 0.000 0.217 41 P C 1.220 178.416 177.300 -0.173 0.000 1.148 41 P CA 1.478 64.309 63.100 -0.448 0.000 0.828 41 P CB 0.113 31.541 31.700 -0.453 0.000 0.783 42 S N -2.236 113.368 115.700 -0.160 0.000 2.561 42 S HA -0.104 4.366 4.470 -0.000 0.000 0.225 42 S C 0.845 175.528 174.600 0.138 0.000 0.977 42 S CA 0.151 58.340 58.200 -0.018 0.000 0.926 42 S CB -1.445 61.765 63.200 0.016 0.000 0.769 42 S HN 0.361 nan 8.310 nan 0.000 0.533 43 H N 2.127 121.239 119.070 0.069 0.000 2.970 43 H HA 0.264 4.820 4.556 -0.000 0.000 0.226 43 H C 1.535 176.952 175.328 0.149 0.000 1.909 43 H CA -0.179 55.931 56.048 0.103 0.000 1.388 43 H CB 0.143 29.970 29.762 0.109 0.000 1.773 43 H HN 0.378 nan 8.280 nan 0.000 0.559 44 V N -1.359 118.583 119.914 0.047 0.000 2.867 44 V HA -0.218 3.902 4.120 -0.000 0.000 0.260 44 V C 1.337 177.307 176.094 -0.207 0.000 1.099 44 V CA 1.432 63.644 62.300 -0.147 0.000 1.122 44 V CB -0.294 31.341 31.823 -0.313 0.000 0.708 44 V HN 0.693 nan 8.190 nan 0.000 0.490 45 H N 0.278 119.432 119.070 0.141 0.000 2.539 45 H HA 0.394 4.950 4.556 -0.000 0.000 0.269 45 H C 0.824 176.229 175.328 0.128 0.000 0.980 45 H CA -0.100 56.011 56.048 0.104 0.000 1.152 45 H CB 0.224 30.021 29.762 0.059 0.000 1.407 45 H HN 0.533 nan 8.280 nan 0.000 0.564 46 K N 1.345 121.907 120.400 0.270 0.000 2.138 46 K HA 0.121 4.441 4.320 -0.000 0.000 0.251 46 K C 0.756 177.509 176.600 0.254 0.000 1.015 46 K CA -0.275 56.143 56.287 0.219 0.000 0.917 46 K CB 0.881 33.479 32.500 0.163 0.000 1.021 46 K HN 0.094 nan 8.250 nan 0.000 0.485 47 S N 0.665 116.468 115.700 0.171 0.000 2.573 47 S HA -0.001 4.469 4.470 -0.000 0.000 0.277 47 S C 0.916 175.651 174.600 0.225 0.000 1.346 47 S CA -0.125 58.171 58.200 0.160 0.000 1.034 47 S CB 0.910 64.163 63.200 0.089 0.000 0.879 47 S HN 0.577 nan 8.310 nan 0.000 0.528 48 K N 1.178 121.679 120.400 0.169 0.000 2.103 48 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 48 K C 2.502 179.191 176.600 0.149 0.000 1.048 48 K CA 1.521 57.906 56.287 0.162 0.000 0.930 48 K CB -0.499 32.060 32.500 0.099 0.000 0.716 48 K HN 0.709 nan 8.250 nan 0.000 0.444 49 S N 0.907 116.666 115.700 0.098 0.000 2.382 49 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 49 S C 1.663 176.307 174.600 0.074 0.000 1.027 49 S CA 1.345 59.584 58.200 0.064 0.000 0.991 49 S CB -0.056 63.157 63.200 0.022 0.000 0.823 49 S HN 0.278 nan 8.310 nan 0.000 0.469 50 E N -0.638 119.602 120.200 0.065 0.000 2.152 50 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 50 E C 2.021 178.606 176.600 -0.024 0.000 0.983 50 E CA 0.991 57.399 56.400 0.014 0.000 0.818 50 E CB -0.126 29.547 29.700 -0.045 0.000 0.758 50 E HN 0.631 nan 8.360 nan 0.000 0.467 51 H N 0.509 119.641 119.070 0.104 0.000 2.436 51 H HA 0.056 4.612 4.556 -0.000 0.000 0.294 51 H C 1.863 177.203 175.328 0.021 0.000 1.048 51 H CA 0.877 56.972 56.048 0.078 0.000 1.353 51 H CB 0.309 30.150 29.762 0.131 0.000 1.414 51 H HN 0.048 nan 8.280 nan 0.000 0.536 52 K N -0.123 120.377 120.400 0.168 0.000 2.097 52 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 52 K C 2.088 178.773 176.600 0.142 0.000 1.050 52 K CA 1.080 57.442 56.287 0.124 0.000 0.938 52 K CB -0.044 32.518 32.500 0.103 0.000 0.718 52 K HN 0.232 nan 8.250 nan 0.000 0.442 53 H N 0.572 119.664 119.070 0.036 0.000 2.389 53 H HA 0.018 4.574 4.556 -0.000 0.000 0.299 53 H C 1.716 177.112 175.328 0.113 0.000 1.081 53 H CA 1.580 57.663 56.048 0.058 0.000 1.345 53 H CB -0.043 29.720 29.762 0.003 0.000 1.393 53 H HN 0.210 nan 8.280 nan 0.000 0.520 54 A N -0.284 122.522 122.820 -0.022 0.000 1.930 54 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 54 A C 2.634 180.133 177.584 -0.142 0.000 1.175 54 A CA 1.457 53.445 52.037 -0.081 0.000 0.627 54 A CB -0.777 18.077 19.000 -0.243 0.000 0.815 54 A HN 0.316 nan 8.150 nan 0.000 0.443 55 V N -1.101 118.719 119.914 -0.157 0.000 2.427 55 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 55 V C 2.226 178.304 176.094 -0.026 0.000 1.051 55 V CA 1.942 64.180 62.300 -0.104 0.000 1.048 55 V CB -0.943 30.862 31.823 -0.030 0.000 0.666 55 V HN 0.672 nan 8.190 nan 0.000 0.456 56 F N 0.570 120.453 119.950 -0.110 0.000 2.095 56 F HA -0.216 4.311 4.527 0.000 0.000 0.298 56 F C 2.046 177.773 175.800 -0.121 0.000 1.104 56 F CA 1.849 59.791 58.000 -0.097 0.000 1.232 56 F CB -0.182 38.766 39.000 -0.087 0.000 0.987 56 F HN 0.037 nan 8.300 nan 0.000 0.475 57 L N -0.068 121.094 121.223 -0.103 0.000 2.191 57 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 57 L C 2.314 179.111 176.870 -0.122 0.000 1.103 57 L CA 0.829 55.578 54.840 -0.153 0.000 0.769 57 L CB -0.587 41.483 42.059 0.018 0.000 0.908 57 L HN 0.303 nan 8.230 nan 0.000 0.438 58 L N -0.960 120.182 121.223 -0.134 0.000 2.095 58 L HA -0.026 4.314 4.340 -0.000 0.000 0.204 58 L C 2.681 179.500 176.870 -0.085 0.000 1.080 58 L CA 1.150 55.919 54.840 -0.118 0.000 0.759 58 L CB -0.988 40.888 42.059 -0.305 0.000 0.914 58 L HN 0.245 nan 8.230 nan 0.000 0.439 59 G N -0.273 108.429 108.800 -0.164 0.000 2.418 59 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 59 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 59 G C 1.418 176.184 174.900 -0.224 0.000 1.158 59 G CA 0.730 45.733 45.100 -0.162 0.000 0.771 59 G HN 0.324 nan 8.290 nan 0.000 0.545 60 N N 1.134 119.611 118.700 -0.372 0.000 2.142 60 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 60 N C 2.519 177.852 175.510 -0.294 0.000 1.023 60 N CA 1.205 54.014 53.050 -0.403 0.000 0.852 60 N CB -0.138 37.925 38.487 -0.707 0.000 0.998 60 N HN 0.238 nan 8.380 nan 0.000 0.424 61 A N 0.982 123.636 122.820 -0.277 0.000 1.969 61 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 61 A C 2.144 179.427 177.584 -0.501 0.000 1.169 61 A CA 0.715 52.514 52.037 -0.397 0.000 0.635 61 A CB -0.488 18.223 19.000 -0.483 0.000 0.810 61 A HN 0.344 nan 8.150 nan 0.000 0.445 62 L N -0.618 120.416 121.223 -0.316 0.000 2.072 62 L HA 0.090 4.430 4.340 -0.000 0.000 0.205 62 L C 2.640 179.373 176.870 -0.228 0.000 1.079 62 L CA 1.887 56.537 54.840 -0.316 0.000 0.752 62 L CB -0.585 41.392 42.059 -0.137 0.000 0.906 62 L HN 0.300 nan 8.230 nan 0.000 0.436 63 A N -0.495 122.223 122.820 -0.169 0.000 1.930 63 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 63 A C 2.431 179.956 177.584 -0.097 0.000 1.175 63 A CA 1.526 53.498 52.037 -0.108 0.000 0.627 63 A CB -1.046 17.896 19.000 -0.096 0.000 0.815 63 A HN 0.531 nan 8.150 nan 0.000 0.443 64 A N 0.096 122.832 122.820 -0.141 0.000 1.902 64 A HA 0.334 4.654 4.320 -0.000 0.000 0.217 64 A C 1.770 179.302 177.584 -0.086 0.000 1.181 64 A CA 1.407 53.382 52.037 -0.103 0.000 0.623 64 A CB -1.093 17.820 19.000 -0.145 0.000 0.818 64 A HN 1.056 nan 8.150 nan 0.000 0.443 68 E N 2.243 122.538 120.200 0.157 0.000 2.038 68 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 68 E C 1.591 178.273 176.600 0.137 0.000 1.000 68 E CA 1.434 57.928 56.400 0.158 0.000 0.803 68 E CB -0.437 29.316 29.700 0.088 0.000 0.750 68 E HN 0.500 nan 8.360 nan 0.000 0.448 69 D N 0.635 121.095 120.400 0.100 0.000 2.104 69 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 69 D C 1.948 178.270 176.300 0.037 0.000 0.994 69 D CA 1.527 55.572 54.000 0.076 0.000 0.830 69 D CB 0.110 40.963 40.800 0.088 0.000 0.959 69 D HN 0.117 nan 8.370 nan 0.000 0.452 70 E N -0.585 119.610 120.200 -0.008 0.000 2.028 70 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 70 E C 2.257 178.783 176.600 -0.123 0.000 0.988 70 E CA 1.027 57.363 56.400 -0.106 0.000 0.799 70 E CB -0.709 28.862 29.700 -0.215 0.000 0.755 70 E HN 0.315 nan 8.360 nan 0.000 0.447 71 F N 0.523 120.475 119.950 0.003 0.000 2.192 71 F HA -0.237 4.290 4.527 -0.000 0.000 0.301 71 F C 2.719 178.520 175.800 0.001 0.000 1.079 71 F CA 1.396 59.397 58.000 0.000 0.000 1.303 71 F CB -0.307 38.692 39.000 -0.002 0.000 1.024 71 F HN 0.188 nan 8.300 nan 0.000 0.494 72 S N -1.423 114.367 115.700 0.149 0.000 2.425 72 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 72 S C 2.110 176.737 174.600 0.044 0.000 1.024 72 S CA 1.086 59.338 58.200 0.087 0.000 0.951 72 S CB -0.466 62.776 63.200 0.072 0.000 0.796 72 S HN 0.196 nan 8.310 nan 0.000 0.498 73 S N 2.051 117.765 115.700 0.023 0.000 2.400 73 S HA 0.091 4.561 4.470 -0.000 0.000 0.232 73 S C 1.861 176.462 174.600 0.001 0.000 1.025 73 S CA 1.038 59.239 58.200 0.001 0.000 0.993 73 S CB -0.682 62.509 63.200 -0.015 0.000 0.808 73 S HN 0.804 nan 8.310 nan 0.000 0.478 74 A N 0.878 123.701 122.820 0.005 0.000 2.250 74 A HA 0.465 4.785 4.320 -0.000 0.000 0.208 74 A C 0.890 178.493 177.584 0.031 0.000 1.254 74 A CA 0.616 52.660 52.037 0.011 0.000 0.858 74 A CB -0.630 18.373 19.000 0.004 0.000 0.820 74 A HN 0.470 nan 8.150 nan 0.000 0.484 75 G N 0.000 108.817 108.800 0.029 0.000 0.000 75 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 75 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 75 G CA 0.000 45.115 45.100 0.024 0.000 0.000 75 G HN 0.000 nan 8.290 nan 0.000 0.000