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 2xg0_1_2 DATA FIRST_RESID 2 DATA SEQUENCE KLSEVRKQLE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DATA SEQUENCE DLKRQIARLL TVLNEKRRQN A 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 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.605 176.600 0.008 0.000 0.000 2 K CA 0.000 56.292 56.287 0.009 0.000 0.000 2 K CB 0.000 32.505 32.500 0.009 0.000 0.000 3 L N 2.027 123.253 121.223 0.004 0.000 1.937 3 L HA -0.039 4.301 4.340 -0.000 0.000 0.213 3 L C 1.746 178.618 176.870 0.005 0.000 1.077 3 L CA 2.899 57.741 54.840 0.004 0.000 0.758 3 L CB -1.258 40.801 42.059 0.001 0.000 0.888 3 L HN 0.498 nan 8.230 nan 0.000 0.433 4 S N -1.293 114.409 115.700 0.003 0.000 2.537 4 S HA -0.197 4.273 4.470 -0.000 0.000 0.240 4 S C 1.604 176.207 174.600 0.005 0.000 0.981 4 S CA 1.187 59.389 58.200 0.003 0.000 0.948 4 S CB -0.464 62.738 63.200 0.002 0.000 0.759 4 S HN 0.587 nan 8.310 nan 0.000 0.531 5 E N 0.746 120.950 120.200 0.006 0.000 2.250 5 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 5 E C 1.593 178.198 176.600 0.009 0.000 0.986 5 E CA 0.483 56.888 56.400 0.008 0.000 0.849 5 E CB 0.078 29.784 29.700 0.010 0.000 0.797 5 E HN 0.462 nan 8.360 nan 0.000 0.482 6 V N 2.629 122.548 119.914 0.009 0.000 2.379 6 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 6 V C 2.581 178.679 176.094 0.007 0.000 1.044 6 V CA 2.046 64.352 62.300 0.010 0.000 1.036 6 V CB -0.545 31.284 31.823 0.010 0.000 0.664 6 V HN 0.360 nan 8.190 nan 0.000 0.453 7 R N 0.607 121.110 120.500 0.006 0.000 2.193 7 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 7 R C 2.038 178.340 176.300 0.005 0.000 1.110 7 R CA 1.324 57.426 56.100 0.005 0.000 0.988 7 R CB -0.480 29.822 30.300 0.004 0.000 0.871 7 R HN 0.401 nan 8.270 nan 0.000 0.458 8 K N 1.270 121.673 120.400 0.005 0.000 2.026 8 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 8 K C 2.304 178.907 176.600 0.005 0.000 1.048 8 K CA 2.002 58.291 56.287 0.005 0.000 0.929 8 K CB -0.129 32.374 32.500 0.005 0.000 0.713 8 K HN 0.356 nan 8.250 nan 0.000 0.439 9 Q N 0.906 120.709 119.800 0.006 0.000 2.014 9 Q HA -0.198 4.142 4.340 -0.000 0.000 0.207 9 Q C 2.296 178.299 176.000 0.004 0.000 0.993 9 Q CA 1.667 57.473 55.803 0.005 0.000 0.850 9 Q CB -0.471 28.271 28.738 0.007 0.000 0.916 9 Q HN 0.280 nan 8.270 nan 0.000 0.417 10 L N 0.553 121.779 121.223 0.005 0.000 1.990 10 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 10 L C 2.492 179.364 176.870 0.003 0.000 1.072 10 L CA 1.549 56.391 54.840 0.004 0.000 0.755 10 L CB -0.658 41.403 42.059 0.004 0.000 0.889 10 L HN 0.332 nan 8.230 nan 0.000 0.432 11 E N 0.326 120.528 120.200 0.003 0.000 2.005 11 E HA -0.305 4.045 4.350 -0.000 0.000 0.198 11 E C 2.135 178.736 176.600 0.002 0.000 1.010 11 E CA 1.714 58.116 56.400 0.003 0.000 0.825 11 E CB -0.069 29.633 29.700 0.003 0.000 0.769 11 E HN 0.395 nan 8.360 nan 0.000 0.456 12 E N -0.650 119.552 120.200 0.002 0.000 2.331 12 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 12 E C 1.521 178.122 176.600 0.002 0.000 1.008 12 E CA 0.840 57.242 56.400 0.002 0.000 0.843 12 E CB 0.043 29.745 29.700 0.002 0.000 0.761 12 E HN 0.298 nan 8.360 nan 0.000 0.507 13 A N 0.433 123.254 122.820 0.002 0.000 1.901 13 A HA 0.055 4.375 4.320 -0.000 0.000 0.210 13 A C 2.030 179.615 177.584 0.002 0.000 1.208 13 A CA 0.528 52.566 52.037 0.002 0.000 0.644 13 A CB -0.153 18.849 19.000 0.003 0.000 0.863 13 A HN 0.068 nan 8.150 nan 0.000 0.454 14 R N 0.209 120.711 120.500 0.002 0.000 2.316 14 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 14 R C 0.217 176.517 176.300 0.001 0.000 1.137 14 R CA 1.105 57.206 56.100 0.002 0.000 1.012 14 R CB -0.260 30.041 30.300 0.002 0.000 0.859 14 R HN 0.367 nan 8.270 nan 0.000 0.474 15 K N 0.553 120.954 120.400 0.001 0.000 2.997 15 K HA 0.239 4.559 4.320 -0.000 0.000 0.249 15 K C -0.762 175.838 176.600 0.001 0.000 1.284 15 K CA 0.060 56.347 56.287 0.001 0.000 1.245 15 K CB 0.288 32.789 32.500 0.001 0.000 1.670 15 K HN 0.024 nan 8.250 nan 0.000 0.385 16 L N -1.411 119.813 121.223 0.001 0.000 2.510 16 L HA 0.402 4.742 4.340 -0.000 0.000 0.252 16 L C -0.451 176.419 176.870 0.000 0.000 1.091 16 L CA -1.123 53.718 54.840 0.001 0.000 0.888 16 L CB 2.045 44.104 42.059 0.001 0.000 1.507 16 L HN 0.032 nan 8.230 nan 0.000 0.407 17 S N -0.601 115.100 115.700 0.000 0.000 2.608 17 S HA 0.481 4.951 4.470 -0.000 0.000 0.291 17 S C -2.122 172.478 174.600 0.000 0.000 1.146 17 S CA -1.484 56.716 58.200 0.000 0.000 1.043 17 S CB 1.726 64.926 63.200 -0.000 0.000 1.037 17 S HN 0.307 nan 8.310 nan 0.000 0.520 18 P HA -0.079 nan 4.420 nan 0.000 0.214 18 P C 1.397 178.697 177.300 0.000 0.000 1.163 18 P CA 0.931 64.031 63.100 0.000 0.000 0.883 18 P CB -0.043 31.657 31.700 0.001 0.000 0.788 19 V N -0.159 119.755 119.914 -0.000 0.000 2.867 19 V HA -0.207 3.913 4.120 -0.000 0.000 0.260 19 V C 2.306 178.400 176.094 -0.001 0.000 1.099 19 V CA 1.745 64.045 62.300 -0.000 0.000 1.122 19 V CB -1.159 30.663 31.823 -0.001 0.000 0.708 19 V HN 0.226 nan 8.190 nan 0.000 0.490 20 E N -0.372 119.828 120.200 -0.001 0.000 2.216 20 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 20 E C 2.197 178.796 176.600 -0.001 0.000 0.973 20 E CA 0.227 56.626 56.400 -0.001 0.000 0.851 20 E CB 0.125 29.824 29.700 -0.001 0.000 0.804 20 E HN 0.530 nan 8.360 nan 0.000 0.477 21 L N 0.971 122.194 121.223 -0.000 0.000 2.023 21 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 21 L C 2.333 179.203 176.870 0.000 0.000 1.073 21 L CA 1.284 56.124 54.840 0.000 0.000 0.745 21 L CB -0.256 41.804 42.059 0.001 0.000 0.900 21 L HN 0.172 nan 8.230 nan 0.000 0.435 22 E N -0.010 120.190 120.200 0.000 0.000 2.114 22 E HA -0.312 4.038 4.350 -0.000 0.000 0.199 22 E C 2.140 178.739 176.600 -0.001 0.000 1.008 22 E CA 1.553 57.953 56.400 0.000 0.000 0.810 22 E CB -0.048 29.652 29.700 0.000 0.000 0.739 22 E HN 0.416 nan 8.360 nan 0.000 0.456 23 K N 0.334 120.733 120.400 -0.001 0.000 1.991 23 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 23 K C 2.260 178.858 176.600 -0.003 0.000 1.049 23 K CA 1.176 57.461 56.287 -0.003 0.000 0.932 23 K CB -0.344 32.154 32.500 -0.003 0.000 0.717 23 K HN 0.038 nan 8.250 nan 0.000 0.441 24 L N 1.402 122.623 121.223 -0.002 0.000 1.989 24 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 24 L C 2.122 178.991 176.870 -0.002 0.000 1.071 24 L CA 1.555 56.393 54.840 -0.003 0.000 0.749 24 L CB -0.594 41.464 42.059 -0.001 0.000 0.890 24 L HN -0.044 nan 8.230 nan 0.000 0.431 25 V N 0.120 120.033 119.914 -0.001 0.000 2.231 25 V HA -0.413 3.707 4.120 -0.000 0.000 0.250 25 V C 2.781 178.875 176.094 -0.001 0.000 1.058 25 V CA 2.447 64.748 62.300 0.000 0.000 1.022 25 V CB -0.797 31.027 31.823 0.001 0.000 0.640 25 V HN 0.578 nan 8.190 nan 0.000 0.445 26 R N -0.223 120.276 120.500 -0.001 0.000 2.119 26 R HA -0.256 4.084 4.340 -0.000 0.000 0.246 26 R C 2.284 178.581 176.300 -0.005 0.000 1.146 26 R CA 2.339 58.438 56.100 -0.003 0.000 0.962 26 R CB -0.286 30.012 30.300 -0.003 0.000 0.863 26 R HN 0.669 nan 8.270 nan 0.000 0.442 27 E N -0.259 119.937 120.200 -0.007 0.000 2.051 27 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 27 E C 1.972 178.566 176.600 -0.010 0.000 0.991 27 E CA 1.205 57.599 56.400 -0.010 0.000 0.799 27 E CB 0.104 29.798 29.700 -0.010 0.000 0.748 27 E HN 0.164 nan 8.360 nan 0.000 0.449 28 K N 1.158 121.554 120.400 -0.006 0.000 2.001 28 K HA -0.161 4.159 4.320 -0.000 0.000 0.214 28 K C 1.930 178.529 176.600 -0.003 0.000 1.050 28 K CA 1.081 57.365 56.287 -0.004 0.000 0.934 28 K CB -0.409 32.090 32.500 -0.001 0.000 0.718 28 K HN 0.030 nan 8.250 nan 0.000 0.443 29 K N 0.638 121.038 120.400 0.001 0.000 2.052 29 K HA -0.221 4.099 4.320 -0.000 0.000 0.215 29 K C 2.142 178.744 176.600 0.004 0.000 1.053 29 K CA 1.352 57.643 56.287 0.006 0.000 0.934 29 K CB -0.417 32.087 32.500 0.007 0.000 0.717 29 K HN 0.218 nan 8.250 nan 0.000 0.450 30 R N 1.316 121.812 120.500 -0.008 0.000 2.200 30 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 30 R C 1.953 178.233 176.300 -0.033 0.000 1.127 30 R CA 1.503 57.589 56.100 -0.024 0.000 0.989 30 R CB 0.001 30.282 30.300 -0.032 0.000 0.869 30 R HN 0.326 nan 8.270 nan 0.000 0.459 31 E N 0.174 120.361 120.200 -0.021 0.000 2.122 31 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 31 E C 2.027 178.620 176.600 -0.011 0.000 0.977 31 E CA 0.396 56.782 56.400 -0.023 0.000 0.820 31 E CB 0.051 29.741 29.700 -0.018 0.000 0.770 31 E HN 0.345 nan 8.360 nan 0.000 0.462 32 L N 0.674 121.899 121.223 0.003 0.000 2.044 32 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 32 L C 2.600 179.501 176.870 0.051 0.000 1.075 32 L CA 1.137 55.989 54.840 0.019 0.000 0.747 32 L CB -0.213 41.857 42.059 0.019 0.000 0.903 32 L HN 0.304 nan 8.230 nan 0.000 0.435 33 M N -0.345 119.290 119.600 0.058 0.000 2.082 33 M HA -0.324 4.156 4.480 -0.000 0.000 0.258 33 M C 2.139 178.536 176.300 0.161 0.000 1.069 33 M CA 2.362 57.742 55.300 0.134 0.000 1.102 33 M CB -0.415 32.240 32.600 0.092 0.000 1.336 33 M HN 0.383 nan 8.290 nan 0.000 0.404 34 E N 0.349 120.545 120.200 -0.007 0.000 2.058 34 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 34 E C 2.007 178.638 176.600 0.052 0.000 0.997 34 E CA 1.701 58.054 56.400 -0.078 0.000 0.801 34 E CB -0.239 29.406 29.700 -0.093 0.000 0.746 34 E HN 0.642 nan 8.360 nan 0.000 0.450 35 L N 0.344 121.599 121.223 0.054 0.000 1.970 35 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 35 L C 2.902 179.834 176.870 0.104 0.000 1.071 35 L CA 1.551 56.423 54.840 0.053 0.000 0.751 35 L CB -0.508 41.562 42.059 0.018 0.000 0.889 35 L HN 0.129 nan 8.230 nan 0.000 0.432 36 R N -0.753 119.823 120.500 0.127 0.000 2.159 36 R HA -0.260 4.080 4.340 -0.000 0.000 0.249 36 R C 2.222 178.599 176.300 0.127 0.000 1.136 36 R CA 2.138 58.306 56.100 0.113 0.000 0.951 36 R CB -0.899 29.472 30.300 0.119 0.000 0.876 36 R HN 0.172 nan 8.270 nan 0.000 0.440 37 F N 1.334 121.278 119.950 -0.011 0.000 2.000 37 F HA -0.274 4.253 4.527 -0.000 0.000 0.296 37 F C 2.859 178.653 175.800 -0.010 0.000 1.159 37 F CA 1.801 59.796 58.000 -0.009 0.000 1.183 37 F CB -0.942 38.053 39.000 -0.009 0.000 0.959 37 F HN 0.076 nan 8.300 nan 0.000 0.490 38 Q N -0.099 119.837 119.800 0.226 0.000 2.133 38 Q HA -0.272 4.068 4.340 -0.000 0.000 0.208 38 Q C 2.405 178.442 176.000 0.062 0.000 0.991 38 Q CA 1.670 57.539 55.803 0.109 0.000 0.867 38 Q CB -0.729 28.050 28.738 0.070 0.000 0.911 38 Q HN 0.494 nan 8.270 nan 0.000 0.417 39 A N 1.497 124.351 122.820 0.056 0.000 1.865 39 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 39 A C 2.200 179.789 177.584 0.008 0.000 1.191 39 A CA 1.988 54.040 52.037 0.024 0.000 0.623 39 A CB -0.728 18.284 19.000 0.019 0.000 0.826 39 A HN 0.469 nan 8.150 nan 0.000 0.444 40 S N -0.189 115.508 115.700 -0.006 0.000 2.701 40 S HA 0.138 4.608 4.470 -0.000 0.000 0.220 40 S C 1.225 175.805 174.600 -0.032 0.000 0.954 40 S CA 0.567 58.744 58.200 -0.037 0.000 0.936 40 S CB -0.772 62.374 63.200 -0.091 0.000 0.777 40 S HN 0.812 nan 8.310 nan 0.000 0.518 41 I N -3.435 117.133 120.570 -0.003 0.000 3.956 41 I HA 0.553 4.723 4.170 -0.000 0.000 0.333 41 I C 1.384 177.504 176.117 0.004 0.000 1.302 41 I CA 0.118 61.420 61.300 0.003 0.000 1.122 41 I CB -0.329 37.689 38.000 0.029 0.000 1.013 41 I HN 0.307 nan 8.210 nan 0.000 0.405 42 G N 1.018 109.820 108.800 0.003 0.000 2.179 42 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 42 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 42 G C 0.457 175.363 174.900 0.009 0.000 0.977 42 G CA 0.521 45.623 45.100 0.004 0.000 0.641 42 G HN 0.491 nan 8.290 nan 0.000 0.533 43 Q N -0.917 118.891 119.800 0.014 0.000 3.076 43 Q HA 0.511 4.851 4.340 -0.000 0.000 0.212 43 Q C 1.069 177.078 176.000 0.015 0.000 1.168 43 Q CA -0.516 55.296 55.803 0.015 0.000 0.333 43 Q CB -0.378 28.372 28.738 0.020 0.000 5.777 43 Q HN 0.447 nan 8.270 nan 0.000 0.315 44 L N 2.430 123.663 121.223 0.017 0.000 3.131 44 L HA -0.121 4.219 4.340 -0.000 0.000 0.307 44 L C -0.091 176.784 176.870 0.007 0.000 1.045 44 L CA 0.671 55.517 54.840 0.012 0.000 1.162 44 L CB -1.609 40.458 42.059 0.013 0.000 1.596 44 L HN 0.371 nan 8.230 nan 0.000 0.411 45 S N 1.338 117.039 115.700 0.002 0.000 2.599 45 S HA 0.531 5.001 4.470 -0.000 0.000 0.269 45 S C -0.631 173.967 174.600 -0.004 0.000 1.135 45 S CA -1.046 57.150 58.200 -0.006 0.000 1.027 45 S CB 1.498 64.700 63.200 0.003 0.000 1.129 45 S HN 0.279 nan 8.310 nan 0.000 0.458 46 Q N 3.064 122.847 119.800 -0.029 0.000 2.907 46 Q HA 0.419 4.759 4.340 -0.000 0.000 0.262 46 Q C 0.641 176.598 176.000 -0.071 0.000 0.997 46 Q CA -0.392 55.411 55.803 0.000 0.000 0.797 46 Q CB 0.514 29.273 28.738 0.035 0.000 1.228 46 Q HN 0.785 nan 8.270 nan 0.000 0.466 47 N N 1.968 120.668 118.700 -0.000 0.000 1.029 47 N HA -0.378 4.362 4.740 -0.000 0.000 0.151 47 N C 1.380 176.849 175.510 -0.068 0.000 0.304 47 N CA 2.421 55.480 53.050 0.016 0.000 0.986 47 N CB -1.178 37.372 38.487 0.105 0.000 1.631 47 N HN 0.819 nan 8.380 nan 0.000 0.459 48 H N 1.102 120.177 119.070 0.008 0.000 2.407 48 H HA -0.280 4.276 4.556 0.000 0.000 0.274 48 H C 1.513 176.846 175.328 0.008 0.000 1.148 48 H CA 2.552 58.605 56.048 0.007 0.000 1.099 48 H CB -1.076 28.689 29.762 0.006 0.000 1.359 48 H HN 0.575 nan 8.280 nan 0.000 0.463 49 K N 0.380 120.485 120.400 -0.492 0.000 2.127 49 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 49 K C 2.541 179.081 176.600 -0.101 0.000 1.047 49 K CA 1.628 57.755 56.287 -0.267 0.000 0.927 49 K CB 0.052 32.373 32.500 -0.298 0.000 0.716 49 K HN 0.298 nan 8.250 nan 0.000 0.450 50 I N 0.820 121.343 120.570 -0.078 0.000 2.163 50 I HA -0.206 3.964 4.170 -0.000 0.000 0.240 50 I C 2.548 178.664 176.117 -0.002 0.000 1.081 50 I CA 1.299 62.583 61.300 -0.026 0.000 1.353 50 I CB -0.796 37.196 38.000 -0.013 0.000 1.054 50 I HN 0.203 nan 8.210 nan 0.000 0.407 51 R N 0.896 121.404 120.500 0.014 0.000 2.073 51 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 51 R C 1.937 178.256 176.300 0.030 0.000 1.134 51 R CA 1.930 58.047 56.100 0.029 0.000 0.952 51 R CB -0.065 30.264 30.300 0.049 0.000 0.850 51 R HN 0.285 nan 8.270 nan 0.000 0.433 52 D N 0.496 120.920 120.400 0.040 0.000 2.123 52 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 52 D C 1.875 178.188 176.300 0.021 0.000 0.992 52 D CA 0.961 54.985 54.000 0.039 0.000 0.833 52 D CB -0.180 40.655 40.800 0.057 0.000 0.954 52 D HN 0.236 nan 8.370 nan 0.000 0.455 53 L N 0.431 121.659 121.223 0.009 0.000 1.994 53 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 53 L C 2.288 179.163 176.870 0.008 0.000 1.071 53 L CA 1.365 56.207 54.840 0.004 0.000 0.745 53 L CB -0.084 41.973 42.059 -0.003 0.000 0.892 53 L HN -0.005 nan 8.230 nan 0.000 0.431 54 K N -0.576 119.830 120.400 0.010 0.000 2.020 54 K HA -0.253 4.067 4.320 -0.000 0.000 0.212 54 K C 2.155 178.762 176.600 0.011 0.000 1.050 54 K CA 1.677 57.971 56.287 0.011 0.000 0.929 54 K CB -0.157 32.350 32.500 0.012 0.000 0.714 54 K HN 0.091 nan 8.250 nan 0.000 0.443 55 R N 0.948 121.456 120.500 0.014 0.000 2.120 55 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 55 R C 2.249 178.556 176.300 0.012 0.000 1.123 55 R CA 1.390 57.498 56.100 0.013 0.000 0.975 55 R CB -0.262 30.048 30.300 0.017 0.000 0.866 55 R HN 0.332 nan 8.270 nan 0.000 0.446 56 Q N 0.386 120.193 119.800 0.012 0.000 1.990 56 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 56 Q C 1.880 177.885 176.000 0.008 0.000 0.980 56 Q CA 1.775 57.584 55.803 0.010 0.000 0.832 56 Q CB -0.143 28.601 28.738 0.010 0.000 0.897 56 Q HN 0.329 nan 8.270 nan 0.000 0.427 57 I N 1.118 121.692 120.570 0.007 0.000 2.185 57 I HA -0.359 3.811 4.170 -0.000 0.000 0.246 57 I C 2.512 178.633 176.117 0.006 0.000 1.088 57 I CA 1.099 62.403 61.300 0.006 0.000 1.347 57 I CB -0.661 37.343 38.000 0.007 0.000 1.041 57 I HN 0.387 nan 8.210 nan 0.000 0.415 58 A N 0.933 123.757 122.820 0.007 0.000 1.859 58 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 58 A C 2.428 180.016 177.584 0.006 0.000 1.198 58 A CA 1.972 54.014 52.037 0.007 0.000 0.629 58 A CB -0.778 18.227 19.000 0.008 0.000 0.830 58 A HN 0.313 nan 8.150 nan 0.000 0.446 59 R N -0.693 119.811 120.500 0.007 0.000 2.103 59 R HA -0.143 4.197 4.340 -0.000 0.000 0.242 59 R C 2.168 178.471 176.300 0.005 0.000 1.142 59 R CA 1.653 57.757 56.100 0.006 0.000 0.960 59 R CB -0.625 29.679 30.300 0.007 0.000 0.858 59 R HN 0.587 nan 8.270 nan 0.000 0.439 60 L N 0.266 121.492 121.223 0.005 0.000 1.989 60 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 60 L C 2.377 179.249 176.870 0.004 0.000 1.071 60 L CA 1.058 55.901 54.840 0.004 0.000 0.749 60 L CB -0.552 41.509 42.059 0.004 0.000 0.890 60 L HN 0.217 nan 8.230 nan 0.000 0.431 61 L N -0.412 120.813 121.223 0.004 0.000 2.046 61 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 61 L C 2.668 179.540 176.870 0.003 0.000 1.077 61 L CA 1.965 56.807 54.840 0.004 0.000 0.747 61 L CB -1.735 40.326 42.059 0.004 0.000 0.896 61 L HN 0.329 nan 8.230 nan 0.000 0.432 62 T N -0.174 114.382 114.554 0.004 0.000 2.737 62 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 62 T C 2.129 176.831 174.700 0.003 0.000 1.040 62 T CA 1.319 63.422 62.100 0.004 0.000 1.142 62 T CB -0.195 68.676 68.868 0.004 0.000 0.861 62 T HN 0.098 nan 8.240 nan 0.000 0.456 63 V N 0.980 120.896 119.914 0.003 0.000 2.323 63 V HA -0.013 4.107 4.120 -0.000 0.000 0.244 63 V C 2.396 178.491 176.094 0.002 0.000 1.041 63 V CA 1.081 63.383 62.300 0.003 0.000 1.025 63 V CB -0.586 31.239 31.823 0.003 0.000 0.656 63 V HN 0.409 nan 8.190 nan 0.000 0.451 64 L N 0.260 121.485 121.223 0.002 0.000 2.081 64 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 64 L C 2.251 179.123 176.870 0.002 0.000 1.080 64 L CA 2.095 56.937 54.840 0.002 0.000 0.754 64 L CB -0.374 41.686 42.059 0.002 0.000 0.893 64 L HN 0.436 nan 8.230 nan 0.000 0.433 65 N N -0.474 118.227 118.700 0.002 0.000 2.331 65 N HA -0.163 4.577 4.740 -0.000 0.000 0.180 65 N C 1.589 177.101 175.510 0.002 0.000 1.019 65 N CA 0.927 53.978 53.050 0.002 0.000 0.881 65 N CB 0.076 38.564 38.487 0.002 0.000 0.972 65 N HN 0.396 nan 8.380 nan 0.000 0.435 66 E N 0.343 120.544 120.200 0.002 0.000 2.072 66 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 66 E C 1.468 178.069 176.600 0.002 0.000 0.985 66 E CA 0.819 57.220 56.400 0.002 0.000 0.801 66 E CB 0.102 29.803 29.700 0.002 0.000 0.750 66 E HN 0.282 nan 8.360 nan 0.000 0.452 67 K N 1.016 121.417 120.400 0.002 0.000 1.965 67 K HA -0.111 4.209 4.320 -0.000 0.000 0.214 67 K C 1.986 178.587 176.600 0.001 0.000 1.046 67 K CA 1.147 57.434 56.287 0.001 0.000 0.944 67 K CB -0.514 31.987 32.500 0.001 0.000 0.726 67 K HN 0.094 nan 8.250 nan 0.000 0.441 68 R N 1.184 121.685 120.500 0.001 0.000 2.159 68 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 68 R C 2.161 178.462 176.300 0.001 0.000 1.131 68 R CA 0.842 56.943 56.100 0.001 0.000 0.982 68 R CB -0.946 29.355 30.300 0.001 0.000 0.868 68 R HN 0.314 nan 8.270 nan 0.000 0.453 69 R N 1.154 121.655 120.500 0.001 0.000 2.244 69 R HA -0.201 4.139 4.340 -0.000 0.000 0.252 69 R C 1.605 177.906 176.300 0.001 0.000 1.177 69 R CA 2.167 58.268 56.100 0.001 0.000 1.004 69 R CB 0.215 30.516 30.300 0.001 0.000 0.873 69 R HN 0.486 nan 8.270 nan 0.000 0.469 70 Q N -3.118 116.683 119.800 0.001 0.000 2.142 70 Q HA -0.009 4.331 4.340 -0.000 0.000 0.216 70 Q C 0.214 176.215 176.000 0.001 0.000 0.708 70 Q CA 0.282 56.086 55.803 0.001 0.000 0.879 70 Q CB -0.500 28.238 28.738 0.001 0.000 1.261 70 Q HN 0.325 nan 8.270 nan 0.000 0.452 71 N N 1.607 120.308 118.700 0.001 0.000 2.601 71 N HA 0.246 4.986 4.740 -0.000 0.000 0.201 71 N C 0.293 175.804 175.510 0.001 0.000 1.355 71 N CA 0.415 53.466 53.050 0.001 0.000 0.880 71 N CB 0.219 38.706 38.487 0.001 0.000 1.071 71 N HN 0.402 nan 8.380 nan 0.000 0.454 72 A N 0.000 122.820 122.820 0.001 0.000 0.000 72 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 72 A CA 0.000 52.038 52.037 0.001 0.000 0.000 72 A CB 0.000 19.000 19.000 0.001 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000