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 1b33_1_N DATA FIRST_RESID 1 DATA SEQUENCE GRLFKITACV PSQTRIRTQR ELQNTYFTKL VPYENWFREQ QRIQKMGGKI DATA SEQUENCE VKVELATGKQ GINTGLA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.886 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 R N -0.742 119.736 120.500 -0.037 0.000 2.491 2 R HA 0.551 4.891 4.340 -0.000 0.000 0.283 2 R C -0.944 175.346 176.300 -0.016 0.000 1.072 2 R CA -0.074 55.988 56.100 -0.064 0.000 1.048 2 R CB 0.693 30.922 30.300 -0.119 0.000 0.983 2 R HN 0.236 nan 8.270 nan 0.000 0.450 3 L N 3.453 124.608 121.223 -0.114 0.000 2.431 3 L HA 0.448 4.788 4.340 -0.000 0.000 0.266 3 L C -1.183 175.551 176.870 -0.227 0.000 0.978 3 L CA -0.376 54.415 54.840 -0.082 0.000 0.822 3 L CB 1.628 43.667 42.059 -0.034 0.000 1.310 3 L HN 0.430 nan 8.230 nan 0.000 0.409 4 F N 2.202 122.087 119.950 -0.109 0.000 2.422 4 F HA 0.545 5.072 4.527 -0.000 0.000 0.333 4 F C 0.229 175.868 175.800 -0.268 0.000 1.095 4 F CA -0.613 57.227 58.000 -0.267 0.000 1.038 4 F CB 1.474 40.116 39.000 -0.597 0.000 1.156 4 F HN 0.250 nan 8.300 nan 0.000 0.483 5 K N 4.625 124.995 120.400 -0.050 0.000 2.389 5 K HA 0.595 4.915 4.320 -0.000 0.000 0.261 5 K C -1.346 175.172 176.600 -0.137 0.000 1.014 5 K CA -0.371 55.871 56.287 -0.076 0.000 0.920 5 K CB 0.290 32.762 32.500 -0.048 0.000 1.149 5 K HN 0.543 nan 8.250 nan 0.000 0.444 6 I N -0.198 120.262 120.570 -0.184 0.000 2.846 6 I HA 0.686 4.856 4.170 -0.000 0.000 0.307 6 I C -0.916 175.138 176.117 -0.104 0.000 1.053 6 I CA -0.293 60.875 61.300 -0.221 0.000 1.050 6 I CB 2.661 40.366 38.000 -0.491 0.000 1.239 6 I HN 0.391 nan 8.210 nan 0.000 0.439 7 T N 3.424 117.889 114.554 -0.148 0.000 2.921 7 T HA 0.897 5.247 4.350 -0.000 0.000 0.297 7 T C -0.687 173.769 174.700 -0.407 0.000 1.013 7 T CA -0.402 61.536 62.100 -0.270 0.000 0.990 7 T CB 1.506 70.238 68.868 -0.226 0.000 1.023 7 T HN 1.074 nan 8.240 nan 0.000 0.447 8 A N 1.009 123.352 122.820 -0.794 0.000 2.593 8 A HA 0.845 5.165 4.320 -0.000 0.000 0.290 8 A C -1.287 175.694 177.584 -1.004 0.000 1.126 8 A CA -0.779 50.799 52.037 -0.764 0.000 0.695 8 A CB 1.427 20.071 19.000 -0.594 0.000 1.290 8 A HN 0.971 nan 8.150 nan 0.000 0.414 9 C N 1.149 120.130 119.300 -0.532 0.000 2.397 9 C HA 0.734 5.194 4.460 -0.000 0.000 0.325 9 C C -1.204 173.711 174.990 -0.125 0.000 1.201 9 C CA -0.248 58.611 59.018 -0.264 0.000 1.377 9 C CB -0.039 27.725 27.740 0.040 0.000 2.038 9 C HN 0.767 nan 8.230 nan 0.000 0.457 10 V N 9.268 129.165 119.914 -0.028 0.000 2.378 10 V HA 0.538 4.658 4.120 -0.000 0.000 0.288 10 V C -1.713 174.422 176.094 0.069 0.000 1.016 10 V CA -0.803 61.529 62.300 0.053 0.000 0.840 10 V CB 1.597 33.513 31.823 0.155 0.000 0.994 10 V HN 0.852 nan 8.190 nan 0.000 0.431 11 P HA 0.306 nan 4.420 nan 0.000 0.293 11 P C -0.554 176.771 177.300 0.041 0.000 1.304 11 P CA -0.551 62.575 63.100 0.043 0.000 0.767 11 P CB 1.319 33.036 31.700 0.029 0.000 1.247 12 S N -0.841 114.878 115.700 0.033 0.000 2.448 12 S HA 0.165 4.635 4.470 -0.000 0.000 0.320 12 S C 0.798 175.410 174.600 0.019 0.000 1.071 12 S CA -0.545 57.672 58.200 0.028 0.000 1.113 12 S CB -0.012 63.204 63.200 0.027 0.000 0.972 12 S HN 0.448 nan 8.310 nan 0.000 0.465 13 Q N 2.834 122.644 119.800 0.016 0.000 2.317 13 Q HA 0.096 4.436 4.340 -0.000 0.000 0.220 13 Q C 1.244 177.249 176.000 0.008 0.000 0.873 13 Q CA 0.607 56.416 55.803 0.011 0.000 0.936 13 Q CB -0.089 28.653 28.738 0.008 0.000 1.105 13 Q HN 0.685 nan 8.270 nan 0.000 0.520 14 T N -2.139 112.421 114.554 0.010 0.000 3.038 14 T HA 0.239 4.589 4.350 -0.000 0.000 0.244 14 T C 0.763 175.467 174.700 0.008 0.000 1.016 14 T CA -0.252 61.853 62.100 0.008 0.000 1.098 14 T CB 0.404 69.276 68.868 0.007 0.000 0.954 14 T HN 0.106 nan 8.240 nan 0.000 0.469 15 R N 0.299 120.805 120.500 0.010 0.000 2.740 15 R HA 0.466 4.806 4.340 -0.000 0.000 0.273 15 R C -1.382 174.925 176.300 0.011 0.000 0.998 15 R CA -0.892 55.214 56.100 0.009 0.000 0.900 15 R CB 1.625 31.930 30.300 0.009 0.000 1.223 15 R HN 0.176 nan 8.270 nan 0.000 0.466 16 I N 4.577 125.153 120.570 0.009 0.000 2.243 16 I HA 0.213 4.383 4.170 -0.000 0.000 0.297 16 I C 0.526 176.649 176.117 0.011 0.000 1.161 16 I CA -0.051 61.255 61.300 0.010 0.000 1.298 16 I CB -0.351 37.654 38.000 0.008 0.000 1.475 16 I HN 0.347 nan 8.210 nan 0.000 0.561 17 R N 2.662 123.171 120.500 0.014 0.000 2.458 17 R HA 0.027 4.367 4.340 -0.000 0.000 0.303 17 R C 1.302 177.610 176.300 0.014 0.000 1.013 17 R CA 0.085 56.194 56.100 0.015 0.000 1.026 17 R CB 0.674 30.986 30.300 0.019 0.000 0.948 17 R HN 0.432 nan 8.270 nan 0.000 0.417 18 T N 1.437 115.998 114.554 0.012 0.000 3.044 18 T HA -0.005 4.345 4.350 -0.000 0.000 0.250 18 T C 0.509 175.216 174.700 0.012 0.000 1.081 18 T CA 0.468 62.575 62.100 0.011 0.000 1.040 18 T CB 0.264 69.137 68.868 0.009 0.000 0.962 18 T HN 0.299 nan 8.240 nan 0.000 0.506 19 Q N 1.944 121.752 119.800 0.013 0.000 2.260 19 Q HA 0.250 4.590 4.340 -0.000 0.000 0.242 19 Q C -0.094 175.917 176.000 0.018 0.000 0.932 19 Q CA -0.431 55.380 55.803 0.014 0.000 0.891 19 Q CB 1.016 29.762 28.738 0.013 0.000 1.222 19 Q HN 0.356 nan 8.270 nan 0.000 0.453 20 R N 2.299 122.811 120.500 0.019 0.000 2.633 20 R HA -0.136 4.204 4.340 -0.000 0.000 0.357 20 R C 0.099 176.417 176.300 0.030 0.000 0.923 20 R CA 0.522 56.636 56.100 0.024 0.000 1.046 20 R CB 0.189 30.502 30.300 0.022 0.000 0.924 20 R HN 0.478 nan 8.270 nan 0.000 0.413 21 E N 3.548 123.770 120.200 0.037 0.000 2.498 21 E HA -0.015 4.335 4.350 -0.000 0.000 0.203 21 E C 1.102 177.744 176.600 0.069 0.000 1.013 21 E CA -0.107 56.322 56.400 0.048 0.000 0.927 21 E CB 0.222 29.949 29.700 0.046 0.000 1.012 21 E HN 0.671 nan 8.360 nan 0.000 0.482 22 L N 0.897 122.158 121.223 0.064 0.000 2.187 22 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 22 L C 1.539 178.477 176.870 0.114 0.000 1.100 22 L CA 1.941 56.830 54.840 0.082 0.000 0.765 22 L CB -0.267 41.827 42.059 0.058 0.000 0.904 22 L HN 0.182 nan 8.230 nan 0.000 0.437 23 Q N -1.130 118.727 119.800 0.095 0.000 2.172 23 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 23 Q C 1.430 177.509 176.000 0.132 0.000 0.964 23 Q CA 1.469 57.334 55.803 0.103 0.000 0.855 23 Q CB -0.352 28.424 28.738 0.063 0.000 0.918 23 Q HN 0.570 nan 8.270 nan 0.000 0.444 24 N N -0.253 118.520 118.700 0.122 0.000 2.299 24 N HA 0.042 4.782 4.740 -0.000 0.000 0.187 24 N C 0.966 176.629 175.510 0.256 0.000 1.099 24 N CA 0.744 53.875 53.050 0.135 0.000 0.867 24 N CB 0.482 39.009 38.487 0.067 0.000 0.974 24 N HN 0.194 nan 8.380 nan 0.000 0.477 25 T N -0.211 114.480 114.554 0.227 0.000 2.739 25 T HA -0.036 4.314 4.350 -0.000 0.000 0.249 25 T C 0.175 175.003 174.700 0.215 0.000 1.050 25 T CA 0.717 62.943 62.100 0.211 0.000 1.165 25 T CB -0.129 68.831 68.868 0.152 0.000 0.872 25 T HN 0.104 nan 8.240 nan 0.000 0.411 26 Y N 2.804 123.148 120.300 0.073 0.000 2.335 26 Y HA 0.488 5.038 4.550 0.000 0.000 0.339 26 Y C -0.973 174.969 175.900 0.070 0.000 0.987 26 Y CA -2.321 55.759 58.100 -0.032 0.000 1.140 26 Y CB 0.298 38.743 38.460 -0.025 0.000 1.173 26 Y HN 0.211 nan 8.280 nan 0.000 0.486 27 F N 1.160 120.961 119.950 -0.248 0.000 2.643 27 F HA 0.845 5.372 4.527 -0.000 0.000 0.314 27 F C -1.382 174.311 175.800 -0.180 0.000 1.096 27 F CA -1.158 56.763 58.000 -0.131 0.000 0.953 27 F CB 1.539 40.505 39.000 -0.056 0.000 1.345 27 F HN 0.164 nan 8.300 nan 0.000 0.468 28 T N 1.838 116.515 114.554 0.205 0.000 2.928 28 T HA 0.640 4.990 4.350 -0.000 0.000 0.296 28 T C -1.310 173.473 174.700 0.140 0.000 1.000 28 T CA -0.954 61.207 62.100 0.102 0.000 0.989 28 T CB 1.706 70.596 68.868 0.037 0.000 1.005 28 T HN 0.956 nan 8.240 nan 0.000 0.442 29 K N 1.977 122.443 120.400 0.109 0.000 2.607 29 K HA 0.604 4.924 4.320 -0.000 0.000 0.287 29 K C -1.717 174.891 176.600 0.014 0.000 0.996 29 K CA -1.144 55.178 56.287 0.059 0.000 0.876 29 K CB 1.192 33.723 32.500 0.051 0.000 1.496 29 K HN 0.340 nan 8.250 nan 0.000 0.415 30 L N 1.680 122.907 121.223 0.007 0.000 2.292 30 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 30 L C -0.773 176.111 176.870 0.023 0.000 1.065 30 L CA -1.188 53.653 54.840 0.001 0.000 0.806 30 L CB 1.612 43.674 42.059 0.005 0.000 1.175 30 L HN 0.358 nan 8.230 nan 0.000 0.431 31 V N 3.959 123.896 119.914 0.037 0.000 2.482 31 V HA 0.319 4.439 4.120 -0.000 0.000 0.295 31 V C -2.288 173.918 176.094 0.187 0.000 1.026 31 V CA -1.834 60.530 62.300 0.107 0.000 0.856 31 V CB 1.898 33.800 31.823 0.132 0.000 1.001 31 V HN 0.588 nan 8.190 nan 0.000 0.424 32 P HA 0.008 nan 4.420 nan 0.000 0.266 32 P C 0.429 177.937 177.300 0.347 0.000 1.195 32 P CA 0.217 63.444 63.100 0.211 0.000 0.768 32 P CB 0.438 32.234 31.700 0.159 0.000 0.838 33 Y N 4.527 124.985 120.300 0.263 0.000 2.062 33 Y HA -0.341 4.209 4.550 -0.000 0.000 0.276 33 Y C 1.894 178.023 175.900 0.382 0.000 1.189 33 Y CA 2.201 60.548 58.100 0.411 0.000 1.130 33 Y CB -0.377 38.198 38.460 0.192 0.000 0.959 33 Y HN 0.416 nan 8.280 nan 0.000 0.499 34 E N -0.532 119.938 120.200 0.449 0.000 2.515 34 E HA -0.149 4.201 4.350 -0.000 0.000 0.201 34 E C 0.622 177.333 176.600 0.184 0.000 1.071 34 E CA 1.018 57.601 56.400 0.305 0.000 0.880 34 E CB -0.487 29.368 29.700 0.258 0.000 0.828 34 E HN 0.634 nan 8.360 nan 0.000 0.540 35 N N -0.524 118.297 118.700 0.201 0.000 2.193 35 N HA 0.006 4.746 4.740 -0.000 0.000 0.210 35 N C 1.062 176.697 175.510 0.210 0.000 1.215 35 N CA -0.152 53.002 53.050 0.173 0.000 0.901 35 N CB -0.152 38.433 38.487 0.165 0.000 1.060 35 N HN 0.298 nan 8.380 nan 0.000 0.508 36 W N 0.876 122.147 121.300 -0.048 0.000 2.358 36 W HA -0.178 4.482 4.660 0.000 0.000 0.303 36 W C 1.527 177.939 176.519 -0.179 0.000 1.208 36 W CA 0.595 57.818 57.345 -0.203 0.000 1.274 36 W CB -0.238 28.883 29.460 -0.564 0.000 1.138 36 W HN -0.076 nan 8.180 nan 0.000 0.515 37 F N 1.445 121.172 119.950 -0.371 0.000 2.095 37 F HA -0.210 4.317 4.527 0.000 0.000 0.298 37 F C 2.828 178.404 175.800 -0.373 0.000 1.104 37 F CA 2.465 60.200 58.000 -0.442 0.000 1.232 37 F CB -0.816 38.035 39.000 -0.248 0.000 0.987 37 F HN -0.238 nan 8.300 nan 0.000 0.475 38 R N -0.129 120.406 120.500 0.059 0.000 2.092 38 R HA -0.183 4.157 4.340 -0.000 0.000 0.231 38 R C 2.221 178.462 176.300 -0.098 0.000 1.119 38 R CA 1.682 57.793 56.100 0.018 0.000 0.970 38 R CB -0.314 30.012 30.300 0.044 0.000 0.864 38 R HN 0.275 nan 8.270 nan 0.000 0.440 39 E N 0.657 120.785 120.200 -0.120 0.000 2.047 39 E HA -0.232 4.117 4.350 -0.000 0.000 0.191 39 E C 1.920 178.334 176.600 -0.310 0.000 0.987 39 E CA 1.665 58.010 56.400 -0.091 0.000 0.799 39 E CB -0.151 29.639 29.700 0.149 0.000 0.752 39 E HN 0.372 nan 8.360 nan 0.000 0.449 40 Q N -0.064 119.210 119.800 -0.877 0.000 2.045 40 Q HA -0.273 4.067 4.340 -0.000 0.000 0.206 40 Q C 2.298 177.959 176.000 -0.564 0.000 0.991 40 Q CA 2.067 57.200 55.803 -1.116 0.000 0.851 40 Q CB -0.136 27.517 28.738 -1.809 0.000 0.911 40 Q HN 0.407 nan 8.270 nan 0.000 0.418 41 Q N -0.159 119.341 119.800 -0.501 0.000 2.124 41 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 41 Q C 2.239 178.134 176.000 -0.175 0.000 0.977 41 Q CA 1.292 56.911 55.803 -0.306 0.000 0.850 41 Q CB -0.220 28.381 28.738 -0.228 0.000 0.901 41 Q HN 0.349 nan 8.270 nan 0.000 0.429 42 R N 0.877 121.292 120.500 -0.140 0.000 2.083 42 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 42 R C 2.151 178.425 176.300 -0.044 0.000 1.137 42 R CA 1.371 57.431 56.100 -0.067 0.000 0.951 42 R CB -0.276 30.001 30.300 -0.040 0.000 0.851 42 R HN 0.239 nan 8.270 nan 0.000 0.434 43 I N 0.837 121.382 120.570 -0.042 0.000 2.226 43 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 43 I C 2.559 178.653 176.117 -0.038 0.000 1.100 43 I CA 1.413 62.716 61.300 0.006 0.000 1.374 43 I CB -0.334 37.698 38.000 0.053 0.000 1.057 43 I HN 0.325 nan 8.210 nan 0.000 0.413 44 Q N 0.908 120.651 119.800 -0.095 0.000 2.061 44 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 44 Q C 2.169 178.129 176.000 -0.066 0.000 0.984 44 Q CA 1.635 57.379 55.803 -0.098 0.000 0.846 44 Q CB -0.148 28.500 28.738 -0.151 0.000 0.902 44 Q HN 0.479 nan 8.270 nan 0.000 0.421 45 K N 0.060 120.423 120.400 -0.062 0.000 2.211 45 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 45 K C 1.536 178.122 176.600 -0.023 0.000 1.050 45 K CA 0.809 57.072 56.287 -0.041 0.000 0.945 45 K CB 0.047 32.524 32.500 -0.039 0.000 0.732 45 K HN 0.250 nan 8.250 nan 0.000 0.451 46 M N 0.148 119.739 119.600 -0.015 0.000 2.581 46 M HA 0.087 4.567 4.480 -0.000 0.000 0.224 46 M C 0.593 176.894 176.300 0.002 0.000 1.171 46 M CA 0.291 55.591 55.300 0.001 0.000 0.993 46 M CB 0.376 32.987 32.600 0.019 0.000 1.685 46 M HN 0.405 nan 8.290 nan 0.000 0.479 47 G N 0.652 109.446 108.800 -0.010 0.000 2.166 47 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 47 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 47 G C 0.313 175.208 174.900 -0.008 0.000 0.986 47 G CA 0.043 45.138 45.100 -0.009 0.000 0.683 47 G HN 0.643 nan 8.290 nan 0.000 0.527 48 G N -0.644 108.151 108.800 -0.009 0.000 2.476 48 G HA2 0.508 4.468 3.960 -0.000 0.000 0.269 48 G HA3 0.508 4.468 3.960 -0.000 0.000 0.269 48 G C -0.087 174.789 174.900 -0.039 0.000 1.195 48 G CA -0.001 45.089 45.100 -0.016 0.000 0.843 48 G HN 0.388 nan 8.290 nan 0.000 0.545 49 K N 2.061 122.429 120.400 -0.054 0.000 2.274 49 K HA 0.315 4.635 4.320 -0.000 0.000 0.262 49 K C -0.572 175.975 176.600 -0.088 0.000 0.961 49 K CA -0.616 55.638 56.287 -0.054 0.000 0.833 49 K CB 1.186 33.669 32.500 -0.029 0.000 1.102 49 K HN 0.387 nan 8.250 nan 0.000 0.436 50 I N 5.387 125.920 120.570 -0.062 0.000 2.337 50 I HA 0.015 4.185 4.170 -0.000 0.000 0.291 50 I C 1.309 177.398 176.117 -0.048 0.000 1.046 50 I CA -0.413 60.856 61.300 -0.052 0.000 1.324 50 I CB 1.398 39.415 38.000 0.028 0.000 1.409 50 I HN 0.392 nan 8.210 nan 0.000 0.494 51 V N 4.725 124.586 119.914 -0.089 0.000 2.599 51 V HA 0.060 4.180 4.120 -0.000 0.000 0.245 51 V C 0.543 176.616 176.094 -0.035 0.000 1.046 51 V CA 1.037 63.303 62.300 -0.056 0.000 1.065 51 V CB -0.449 31.332 31.823 -0.070 0.000 0.703 51 V HN 0.682 nan 8.190 nan 0.000 0.464 52 K N -0.069 120.298 120.400 -0.055 0.000 2.543 52 K HA 0.630 4.950 4.320 -0.000 0.000 0.255 52 K C -1.837 174.731 176.600 -0.053 0.000 0.934 52 K CA -0.314 55.951 56.287 -0.037 0.000 0.810 52 K CB 2.336 34.814 32.500 -0.037 0.000 1.315 52 K HN -0.114 nan 8.250 nan 0.000 0.433 53 V N 3.530 123.428 119.914 -0.028 0.000 2.623 53 V HA 0.559 4.679 4.120 -0.000 0.000 0.304 53 V C -0.973 175.133 176.094 0.019 0.000 1.054 53 V CA -0.704 61.563 62.300 -0.056 0.000 0.882 53 V CB 1.780 33.598 31.823 -0.008 0.000 1.002 53 V HN 0.833 nan 8.190 nan 0.000 0.424 54 E N 3.149 123.365 120.200 0.026 0.000 2.393 54 E HA 0.544 4.894 4.350 -0.000 0.000 0.273 54 E C -1.535 175.075 176.600 0.017 0.000 0.918 54 E CA -1.168 55.252 56.400 0.033 0.000 0.773 54 E CB 3.133 32.827 29.700 -0.010 0.000 1.275 54 E HN 0.446 nan 8.360 nan 0.000 0.451 55 L N 2.088 123.269 121.223 -0.070 0.000 2.288 55 L HA 0.356 4.696 4.340 -0.000 0.000 0.283 55 L C 0.750 177.524 176.870 -0.159 0.000 1.072 55 L CA 0.240 54.928 54.840 -0.255 0.000 0.862 55 L CB 0.394 42.308 42.059 -0.242 0.000 1.245 55 L HN 0.820 nan 8.230 nan 0.000 0.432 56 A N 2.577 125.306 122.820 -0.152 0.000 1.908 56 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 56 A C 1.869 179.402 177.584 -0.085 0.000 1.181 56 A CA 2.091 54.073 52.037 -0.092 0.000 0.627 56 A CB -0.873 18.084 19.000 -0.072 0.000 0.818 56 A HN 0.798 nan 8.150 nan 0.000 0.445 57 T N -4.008 110.481 114.554 -0.109 0.000 3.160 57 T HA 0.368 4.718 4.350 -0.000 0.000 0.257 57 T C 1.670 176.323 174.700 -0.079 0.000 1.147 57 T CA 1.060 63.109 62.100 -0.084 0.000 1.064 57 T CB -0.128 68.688 68.868 -0.086 0.000 0.949 57 T HN 1.658 nan 8.240 nan 0.000 0.526 58 G N 1.756 110.503 108.800 -0.088 0.000 3.639 58 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.224 58 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.224 58 G C 0.208 175.070 174.900 -0.064 0.000 1.339 58 G CA 0.305 45.364 45.100 -0.067 0.000 0.933 58 G HN 0.652 nan 8.290 nan 0.000 0.568 59 K N 3.108 123.470 120.400 -0.064 0.000 2.395 59 K HA 0.377 4.697 4.320 -0.000 0.000 0.283 59 K C 0.823 177.385 176.600 -0.064 0.000 1.068 59 K CA 0.575 56.828 56.287 -0.056 0.000 1.039 59 K CB 0.283 32.751 32.500 -0.054 0.000 0.924 59 K HN 0.786 nan 8.250 nan 0.000 0.468 60 Q N 1.479 121.254 119.800 -0.042 0.000 2.245 60 Q HA 0.542 4.882 4.340 -0.000 0.000 0.256 60 Q C 0.437 176.423 176.000 -0.023 0.000 0.942 60 Q CA -0.765 55.020 55.803 -0.029 0.000 0.896 60 Q CB 1.371 30.107 28.738 -0.004 0.000 1.272 60 Q HN 0.597 nan 8.270 nan 0.000 0.442 61 G N 2.387 111.174 108.800 -0.021 0.000 2.256 61 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.272 61 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.272 61 G C -0.175 174.703 174.900 -0.036 0.000 1.076 61 G CA -0.259 44.830 45.100 -0.018 0.000 0.882 61 G HN 0.638 nan 8.290 nan 0.000 0.497 62 I N -0.094 120.438 120.570 -0.064 0.000 2.533 62 I HA 0.101 4.271 4.170 -0.000 0.000 0.284 62 I C 1.485 177.564 176.117 -0.063 0.000 1.109 62 I CA 0.016 61.276 61.300 -0.067 0.000 1.412 62 I CB 0.634 38.580 38.000 -0.091 0.000 1.396 62 I HN 0.263 nan 8.210 nan 0.000 0.543 63 N N 2.589 121.263 118.700 -0.044 0.000 2.305 63 N HA -0.017 4.723 4.740 -0.000 0.000 0.179 63 N C 0.354 175.841 175.510 -0.038 0.000 1.019 63 N CA 0.526 53.554 53.050 -0.035 0.000 0.869 63 N CB 0.391 38.864 38.487 -0.023 0.000 1.000 63 N HN 0.589 nan 8.380 nan 0.000 0.431 64 T N -1.183 113.349 114.554 -0.037 0.000 2.971 64 T HA 0.522 4.872 4.350 -0.000 0.000 0.304 64 T C -0.805 173.873 174.700 -0.037 0.000 1.038 64 T CA -0.096 61.984 62.100 -0.034 0.000 1.007 64 T CB 1.353 70.207 68.868 -0.023 0.000 1.055 64 T HN 0.316 nan 8.240 nan 0.000 0.451 65 G N 3.805 112.582 108.800 -0.038 0.000 2.798 65 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.167 65 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.167 65 G C 0.355 175.226 174.900 -0.048 0.000 1.082 65 G CA 0.009 45.087 45.100 -0.036 0.000 0.905 65 G HN 0.788 nan 8.290 nan 0.000 0.514 66 L N -0.515 120.677 121.223 -0.052 0.000 2.554 66 L HA 0.486 4.826 4.340 -0.000 0.000 0.225 66 L C 1.994 178.841 176.870 -0.039 0.000 1.104 66 L CA 0.608 55.409 54.840 -0.066 0.000 0.866 66 L CB -0.172 41.836 42.059 -0.086 0.000 1.047 66 L HN 0.570 nan 8.230 nan 0.000 0.468 67 A N 0.000 122.806 122.820 -0.024 0.000 2.254 67 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 67 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 67 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 67 A HN 0.000 nan 8.150 nan 0.000 0.486