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 2o37_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKETKLYDL LGVSPSANEQ ELKKGYRKAA LKYHPDKPTG DTEKFKEISE DATA SEQUENCE AFEILNDPQK REIYDQYGLE AARSGGPSFG P 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.253 176.300 -0.078 0.000 1.140 1 M CA 0.000 55.260 55.300 -0.068 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 2 V N -1.060 118.806 119.914 -0.079 0.000 3.040 2 V HA 0.671 4.790 4.120 -0.001 0.000 0.312 2 V C 0.744 176.770 176.094 -0.113 0.000 1.115 2 V CA -0.395 61.852 62.300 -0.089 0.000 0.998 2 V CB 2.126 33.937 31.823 -0.020 0.000 1.042 2 V HN 0.911 nan 8.190 nan 0.000 0.433 3 K N 0.598 120.889 120.400 -0.182 0.000 2.062 3 K HA 0.120 4.439 4.320 -0.001 0.000 0.205 3 K C 0.411 176.930 176.600 -0.135 0.000 1.051 3 K CA 1.495 57.681 56.287 -0.169 0.000 0.941 3 K CB 0.196 32.566 32.500 -0.216 0.000 0.719 3 K HN 0.886 nan 8.250 nan 0.000 0.440 4 E N -1.079 119.007 120.200 -0.191 0.000 2.314 4 E HA 0.079 4.429 4.350 -0.001 0.000 0.272 4 E C -0.481 176.172 176.600 0.088 0.000 0.884 4 E CA -0.330 56.026 56.400 -0.073 0.000 0.753 4 E CB 2.102 31.744 29.700 -0.096 0.000 1.213 4 E HN 0.178 nan 8.360 nan 0.000 0.432 5 T N -1.416 113.250 114.554 0.185 0.000 3.054 5 T HA 0.091 4.441 4.350 -0.001 0.000 0.255 5 T C 1.392 176.283 174.700 0.319 0.000 1.035 5 T CA -0.233 62.066 62.100 0.332 0.000 0.941 5 T CB 0.194 69.181 68.868 0.199 0.000 1.026 5 T HN 0.330 nan 8.240 nan 0.000 0.533 6 K N 1.344 121.890 120.400 0.244 0.000 2.074 6 K HA -0.023 4.297 4.320 -0.001 0.000 0.209 6 K C 1.956 178.607 176.600 0.085 0.000 1.048 6 K CA 1.323 57.701 56.287 0.151 0.000 0.926 6 K CB -0.470 32.099 32.500 0.115 0.000 0.713 6 K HN 0.391 nan 8.250 nan 0.000 0.444 7 L N -0.144 121.081 121.223 0.004 0.000 2.083 7 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 7 L C 2.255 179.016 176.870 -0.182 0.000 1.083 7 L CA 1.192 55.876 54.840 -0.259 0.000 0.752 7 L CB -0.556 41.049 42.059 -0.757 0.000 0.899 7 L HN 0.224 nan 8.230 nan 0.000 0.433 8 Y N 0.228 120.569 120.300 0.069 0.000 2.200 8 Y HA -0.216 4.333 4.550 -0.001 0.000 0.290 8 Y C 2.470 178.411 175.900 0.069 0.000 1.137 8 Y CA 1.025 59.169 58.100 0.075 0.000 1.163 8 Y CB -0.556 37.962 38.460 0.098 0.000 0.988 8 Y HN 0.197 nan 8.280 nan 0.000 0.518 9 D N 0.090 120.624 120.400 0.224 0.000 2.123 9 D HA -0.168 4.472 4.640 -0.001 0.000 0.196 9 D C 2.227 178.595 176.300 0.113 0.000 0.992 9 D CA 1.149 55.237 54.000 0.146 0.000 0.833 9 D CB -0.547 40.323 40.800 0.117 0.000 0.954 9 D HN 0.295 nan 8.370 nan 0.000 0.455 10 L N 0.107 121.379 121.223 0.082 0.000 2.127 10 L HA -0.128 4.211 4.340 -0.001 0.000 0.211 10 L C 2.158 179.091 176.870 0.105 0.000 1.089 10 L CA 0.752 55.633 54.840 0.068 0.000 0.757 10 L CB -0.179 41.889 42.059 0.014 0.000 0.899 10 L HN 0.053 nan 8.230 nan 0.000 0.434 11 L N -0.795 120.494 121.223 0.111 0.000 2.592 11 L HA 0.197 4.537 4.340 -0.001 0.000 0.227 11 L C 1.252 178.200 176.870 0.130 0.000 1.127 11 L CA 0.373 55.294 54.840 0.136 0.000 0.884 11 L CB -0.398 41.757 42.059 0.159 0.000 1.065 11 L HN 0.435 nan 8.230 nan 0.000 0.457 12 G N 1.572 110.448 108.800 0.126 0.000 2.225 12 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.264 12 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.264 12 G C 0.017 174.979 174.900 0.104 0.000 1.060 12 G CA 0.368 45.531 45.100 0.104 0.000 0.833 12 G HN 0.309 nan 8.290 nan 0.000 0.498 13 V N -3.414 116.582 119.914 0.138 0.000 3.102 13 V HA 0.934 5.054 4.120 -0.001 0.000 0.312 13 V C 0.611 176.770 176.094 0.107 0.000 1.135 13 V CA -0.225 62.152 62.300 0.130 0.000 1.022 13 V CB 1.570 33.497 31.823 0.173 0.000 1.056 13 V HN 1.263 nan 8.190 nan 0.000 0.436 14 S N 1.348 117.066 115.700 0.031 0.000 2.585 14 S HA 0.413 4.883 4.470 -0.001 0.000 0.273 14 S C -1.495 172.938 174.600 -0.279 0.000 1.339 14 S CA -0.472 57.686 58.200 -0.071 0.000 1.028 14 S CB 0.973 64.134 63.200 -0.065 0.000 0.906 14 S HN 0.797 nan 8.310 nan 0.000 0.528 15 P HA 0.029 nan 4.420 nan 0.000 0.225 15 P C 0.512 177.394 177.300 -0.697 0.000 1.148 15 P CA 0.798 63.135 63.100 -1.271 0.000 0.779 15 P CB 0.100 31.351 31.700 -0.749 0.000 0.780 16 S N -1.055 114.460 115.700 -0.309 0.000 2.634 16 S HA 0.331 4.800 4.470 -0.001 0.000 0.221 16 S C 0.905 175.468 174.600 -0.061 0.000 0.952 16 S CA -0.340 57.773 58.200 -0.145 0.000 0.930 16 S CB -0.609 62.534 63.200 -0.095 0.000 0.780 16 S HN 0.153 nan 8.310 nan 0.000 0.498 17 A N 3.102 125.898 122.820 -0.041 0.000 2.555 17 A HA 0.262 4.582 4.320 -0.001 0.000 0.233 17 A C 0.618 178.243 177.584 0.069 0.000 1.060 17 A CA -0.285 51.781 52.037 0.049 0.000 0.759 17 A CB -0.053 19.025 19.000 0.130 0.000 0.995 17 A HN 0.611 nan 8.150 nan 0.000 0.506 18 N N 0.041 118.779 118.700 0.063 0.000 2.448 18 N HA 0.181 4.921 4.740 -0.001 0.000 0.274 18 N C 0.723 176.283 175.510 0.083 0.000 1.239 18 N CA 0.084 53.172 53.050 0.062 0.000 0.982 18 N CB 0.363 38.876 38.487 0.044 0.000 1.199 18 N HN 0.735 nan 8.380 nan 0.000 0.576 19 E N -0.664 119.579 120.200 0.073 0.000 2.058 19 E HA -0.334 4.016 4.350 -0.001 0.000 0.194 19 E C 1.282 177.953 176.600 0.117 0.000 0.997 19 E CA 1.509 57.962 56.400 0.089 0.000 0.801 19 E CB -0.020 29.720 29.700 0.065 0.000 0.746 19 E HN 0.617 nan 8.360 nan 0.000 0.450 20 Q N 0.608 120.462 119.800 0.089 0.000 2.084 20 Q HA -0.161 4.179 4.340 -0.001 0.000 0.202 20 Q C 1.959 178.016 176.000 0.095 0.000 0.978 20 Q CA 1.885 57.739 55.803 0.085 0.000 0.844 20 Q CB -0.044 28.729 28.738 0.059 0.000 0.898 20 Q HN 0.388 nan 8.270 nan 0.000 0.426 21 E N -0.090 120.166 120.200 0.092 0.000 2.106 21 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 21 E C 1.925 178.608 176.600 0.138 0.000 0.984 21 E CA 0.797 57.256 56.400 0.097 0.000 0.806 21 E CB -0.123 29.628 29.700 0.086 0.000 0.750 21 E HN 0.299 nan 8.360 nan 0.000 0.458 22 L N 0.852 122.183 121.223 0.180 0.000 2.046 22 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 22 L C 2.529 179.591 176.870 0.321 0.000 1.077 22 L CA 1.034 56.034 54.840 0.266 0.000 0.747 22 L CB -0.320 41.903 42.059 0.273 0.000 0.896 22 L HN 0.029 nan 8.230 nan 0.000 0.432 23 K N 0.964 121.539 120.400 0.292 0.000 2.057 23 K HA -0.220 4.100 4.320 -0.001 0.000 0.207 23 K C 2.075 178.710 176.600 0.058 0.000 1.049 23 K CA 1.620 58.011 56.287 0.174 0.000 0.931 23 K CB -0.135 32.469 32.500 0.173 0.000 0.714 23 K HN 0.071 nan 8.250 nan 0.000 0.440 24 K N -0.898 119.543 120.400 0.069 0.000 2.097 24 K HA -0.046 4.274 4.320 -0.001 0.000 0.205 24 K C 1.991 178.603 176.600 0.019 0.000 1.050 24 K CA 1.530 57.831 56.287 0.025 0.000 0.938 24 K CB -0.516 32.003 32.500 0.032 0.000 0.718 24 K HN 0.259 nan 8.250 nan 0.000 0.442 25 G N 0.012 108.853 108.800 0.069 0.000 2.402 25 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.216 25 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.216 25 G C 1.368 176.310 174.900 0.070 0.000 1.162 25 G CA 0.857 46.003 45.100 0.077 0.000 0.777 25 G HN 0.433 nan 8.290 nan 0.000 0.539 26 Y N 2.653 122.894 120.300 -0.098 0.000 2.145 26 Y HA -0.196 4.354 4.550 -0.001 0.000 0.286 26 Y C 2.855 178.625 175.900 -0.217 0.000 1.145 26 Y CA 2.112 60.074 58.100 -0.231 0.000 1.148 26 Y CB -0.386 37.681 38.460 -0.656 0.000 0.981 26 Y HN 0.270 nan 8.280 nan 0.000 0.507 27 R N 0.703 120.980 120.500 -0.371 0.000 2.115 27 R HA -0.076 4.263 4.340 -0.001 0.000 0.230 27 R C 1.850 177.997 176.300 -0.256 0.000 1.111 27 R CA 1.913 57.757 56.100 -0.427 0.000 0.976 27 R CB -0.571 29.568 30.300 -0.268 0.000 0.870 27 R HN 0.267 nan 8.270 nan 0.000 0.445 28 K N 0.314 120.624 120.400 -0.149 0.000 2.097 28 K HA 0.068 4.388 4.320 -0.001 0.000 0.205 28 K C 2.186 178.718 176.600 -0.114 0.000 1.050 28 K CA 1.289 57.512 56.287 -0.108 0.000 0.938 28 K CB -0.160 32.305 32.500 -0.059 0.000 0.718 28 K HN 0.320 nan 8.250 nan 0.000 0.442 29 A N 1.567 124.337 122.820 -0.084 0.000 1.898 29 A HA -0.065 4.254 4.320 -0.001 0.000 0.216 29 A C 2.389 179.968 177.584 -0.009 0.000 1.181 29 A CA 1.668 53.703 52.037 -0.004 0.000 0.620 29 A CB -0.683 18.382 19.000 0.109 0.000 0.819 29 A HN 0.302 nan 8.150 nan 0.000 0.442 30 A N -0.265 122.466 122.820 -0.149 0.000 1.933 30 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 30 A C 2.145 179.811 177.584 0.137 0.000 1.175 30 A CA 1.520 53.547 52.037 -0.017 0.000 0.628 30 A CB -0.594 18.202 19.000 -0.340 0.000 0.814 30 A HN 0.471 nan 8.150 nan 0.000 0.444 31 L N -0.975 120.222 121.223 -0.042 0.000 2.141 31 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 31 L C 2.558 179.384 176.870 -0.073 0.000 1.094 31 L CA 1.496 56.306 54.840 -0.050 0.000 0.763 31 L CB -0.307 41.695 42.059 -0.095 0.000 0.908 31 L HN 0.364 nan 8.230 nan 0.000 0.437 32 K N -0.876 119.408 120.400 -0.195 0.000 2.025 32 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 32 K C 1.573 177.974 176.600 -0.331 0.000 1.049 32 K CA 1.449 57.480 56.287 -0.428 0.000 0.933 32 K CB -0.042 31.864 32.500 -0.990 0.000 0.714 32 K HN 0.192 nan 8.250 nan 0.000 0.438 33 Y N -0.932 119.477 120.300 0.182 0.000 2.444 33 Y HA 0.116 4.666 4.550 -0.001 0.000 0.249 33 Y C 0.430 176.460 175.900 0.216 0.000 1.134 33 Y CA -0.735 57.499 58.100 0.224 0.000 1.261 33 Y CB -0.488 38.129 38.460 0.262 0.000 1.143 33 Y HN 0.088 nan 8.280 nan 0.000 0.523 34 H N 3.182 122.367 119.070 0.191 0.000 3.064 34 H HA -0.011 4.544 4.556 -0.001 0.000 0.329 34 H C -1.666 173.526 175.328 -0.227 0.000 1.020 34 H CA -0.959 54.908 56.048 -0.302 0.000 1.402 34 H CB 1.074 30.724 29.762 -0.187 0.000 1.379 34 H HN -0.062 nan 8.280 nan 0.000 0.594 35 P HA -0.125 nan 4.420 nan 0.000 0.222 35 P C 0.428 177.691 177.300 -0.061 0.000 1.147 35 P CA 1.089 64.022 63.100 -0.278 0.000 0.790 35 P CB 0.341 31.828 31.700 -0.356 0.000 0.780 36 D N -1.168 119.320 120.400 0.148 0.000 2.349 36 D HA 0.001 4.640 4.640 -0.001 0.000 0.224 36 D C 0.730 177.078 176.300 0.079 0.000 1.029 36 D CA 0.812 54.892 54.000 0.132 0.000 0.879 36 D CB 0.059 40.951 40.800 0.154 0.000 0.906 36 D HN 0.124 nan 8.370 nan 0.000 0.528 37 K N 0.830 121.282 120.400 0.087 0.000 2.090 37 K HA 0.213 4.532 4.320 -0.001 0.000 0.249 37 K C -1.530 175.084 176.600 0.023 0.000 0.995 37 K CA -1.779 54.529 56.287 0.035 0.000 0.914 37 K CB 0.894 33.415 32.500 0.036 0.000 1.057 37 K HN -0.139 nan 8.250 nan 0.000 0.462 38 P HA -0.039 nan 4.420 nan 0.000 0.236 38 P C 0.473 177.784 177.300 0.018 0.000 1.177 38 P CA 0.923 64.028 63.100 0.009 0.000 0.773 38 P CB 0.146 31.845 31.700 -0.001 0.000 0.878 39 T N -3.763 110.800 114.554 0.015 0.000 3.186 39 T HA 0.349 4.699 4.350 -0.001 0.000 0.257 39 T C 1.068 175.831 174.700 0.105 0.000 1.029 39 T CA -0.396 61.725 62.100 0.035 0.000 0.916 39 T CB -0.589 68.262 68.868 -0.029 0.000 1.041 39 T HN 0.015 nan 8.240 nan 0.000 0.562 40 G N 0.980 109.835 108.800 0.091 0.000 2.484 40 G HA2 0.373 4.332 3.960 -0.001 0.000 0.235 40 G HA3 0.373 4.332 3.960 -0.001 0.000 0.235 40 G C -0.728 174.268 174.900 0.160 0.000 1.282 40 G CA -0.214 44.961 45.100 0.125 0.000 0.857 40 G HN 0.385 nan 8.290 nan 0.000 0.571 41 D N 0.717 121.240 120.400 0.205 0.000 2.365 41 D HA 0.172 4.811 4.640 -0.001 0.000 0.235 41 D C 1.244 177.596 176.300 0.086 0.000 1.368 41 D CA -0.522 53.552 54.000 0.123 0.000 1.001 41 D CB 0.882 41.752 40.800 0.117 0.000 1.364 41 D HN 0.172 nan 8.370 nan 0.000 0.577 42 T N 1.946 116.519 114.554 0.031 0.000 2.746 42 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 42 T C 1.496 176.238 174.700 0.070 0.000 1.039 42 T CA 1.038 63.155 62.100 0.028 0.000 1.142 42 T CB 0.242 69.099 68.868 -0.018 0.000 0.866 42 T HN 0.373 nan 8.240 nan 0.000 0.444 43 E N 1.047 121.259 120.200 0.020 0.000 2.072 43 E HA -0.050 4.300 4.350 -0.001 0.000 0.191 43 E C 2.169 178.753 176.600 -0.026 0.000 0.985 43 E CA 0.943 57.345 56.400 0.003 0.000 0.801 43 E CB -0.212 29.479 29.700 -0.014 0.000 0.750 43 E HN 0.420 nan 8.360 nan 0.000 0.452 44 K N -0.307 120.033 120.400 -0.101 0.000 2.217 44 K HA -0.075 4.245 4.320 -0.001 0.000 0.202 44 K C 2.014 178.543 176.600 -0.118 0.000 1.051 44 K CA 0.328 56.469 56.287 -0.243 0.000 0.952 44 K CB -0.124 31.992 32.500 -0.641 0.000 0.736 44 K HN 0.001 nan 8.250 nan 0.000 0.453 45 F N 2.017 121.913 119.950 -0.091 0.000 2.134 45 F HA -0.176 4.351 4.527 -0.001 0.000 0.299 45 F C 1.809 177.631 175.800 0.036 0.000 1.097 45 F CA 1.569 59.589 58.000 0.034 0.000 1.264 45 F CB 0.138 39.157 39.000 0.032 0.000 1.001 45 F HN -0.105 nan 8.300 nan 0.000 0.479 46 K N 0.130 120.632 120.400 0.169 0.000 2.063 46 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 46 K C 1.979 178.572 176.600 -0.012 0.000 1.048 46 K CA 1.986 58.323 56.287 0.083 0.000 0.928 46 K CB -0.329 32.220 32.500 0.081 0.000 0.713 46 K HN 0.387 nan 8.250 nan 0.000 0.442 47 E N 0.627 120.806 120.200 -0.035 0.000 2.077 47 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 47 E C 2.054 178.611 176.600 -0.072 0.000 0.989 47 E CA 1.032 57.396 56.400 -0.059 0.000 0.800 47 E CB -0.115 29.542 29.700 -0.072 0.000 0.746 47 E HN 0.279 nan 8.360 nan 0.000 0.452 48 I N 0.815 121.337 120.570 -0.080 0.000 2.315 48 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 48 I C 2.332 178.433 176.117 -0.027 0.000 1.117 48 I CA 0.727 62.006 61.300 -0.036 0.000 1.404 48 I CB -0.023 37.960 38.000 -0.028 0.000 1.071 48 I HN -0.024 nan 8.210 nan 0.000 0.419 49 S N -0.038 115.593 115.700 -0.116 0.000 2.368 49 S HA -0.227 4.242 4.470 -0.001 0.000 0.224 49 S C 1.957 176.522 174.600 -0.059 0.000 1.029 49 S CA 1.342 59.501 58.200 -0.068 0.000 0.988 49 S CB -0.247 62.904 63.200 -0.081 0.000 0.838 49 S HN 0.485 nan 8.310 nan 0.000 0.462 50 E N 1.301 121.464 120.200 -0.062 0.000 2.072 50 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 50 E C 2.135 178.645 176.600 -0.150 0.000 0.985 50 E CA 0.931 57.280 56.400 -0.086 0.000 0.801 50 E CB -0.241 29.413 29.700 -0.076 0.000 0.750 50 E HN 0.461 nan 8.360 nan 0.000 0.452 51 A N 0.648 123.381 122.820 -0.145 0.000 1.908 51 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 51 A C 1.994 179.461 177.584 -0.195 0.000 1.181 51 A CA 1.384 53.294 52.037 -0.212 0.000 0.627 51 A CB -0.882 18.034 19.000 -0.140 0.000 0.818 51 A HN 0.509 nan 8.150 nan 0.000 0.445 52 F N 0.861 120.624 119.950 -0.312 0.000 2.146 52 F HA -0.090 4.436 4.527 -0.001 0.000 0.298 52 F C 2.181 177.776 175.800 -0.342 0.000 1.096 52 F CA 1.975 59.728 58.000 -0.410 0.000 1.275 52 F CB -0.306 38.157 39.000 -0.896 0.000 1.008 52 F HN 0.346 nan 8.300 nan 0.000 0.480 53 E N 0.891 120.896 120.200 -0.324 0.000 2.070 53 E HA -0.236 4.114 4.350 -0.001 0.000 0.197 53 E C 2.074 178.486 176.600 -0.314 0.000 1.004 53 E CA 2.374 58.593 56.400 -0.301 0.000 0.805 53 E CB -0.678 28.941 29.700 -0.135 0.000 0.744 53 E HN 0.578 nan 8.360 nan 0.000 0.451 54 I N -0.277 120.120 120.570 -0.288 0.000 2.277 54 I HA -0.186 3.984 4.170 -0.001 0.000 0.243 54 I C 2.284 178.224 176.117 -0.296 0.000 1.094 54 I CA 0.770 61.911 61.300 -0.266 0.000 1.393 54 I CB -0.150 37.665 38.000 -0.309 0.000 1.078 54 I HN 0.138 nan 8.210 nan 0.000 0.417 55 L N 0.283 121.285 121.223 -0.368 0.000 2.217 55 L HA -0.127 4.212 4.340 -0.001 0.000 0.211 55 L C 1.866 178.573 176.870 -0.272 0.000 1.107 55 L CA 0.899 55.560 54.840 -0.299 0.000 0.783 55 L CB -0.564 41.305 42.059 -0.317 0.000 0.919 55 L HN 0.277 nan 8.230 nan 0.000 0.442 56 N N -0.363 118.042 118.700 -0.493 0.000 2.521 56 N HA -0.105 4.635 4.740 -0.001 0.000 0.188 56 N C 0.185 175.501 175.510 -0.323 0.000 1.146 56 N CA 0.285 53.024 53.050 -0.519 0.000 0.893 56 N CB 0.076 37.871 38.487 -1.154 0.000 0.975 56 N HN 0.125 nan 8.380 nan 0.000 0.451 57 D N -0.301 119.947 120.400 -0.253 0.000 2.373 57 D HA 0.188 4.828 4.640 -0.001 0.000 0.227 57 D C -1.950 174.297 176.300 -0.088 0.000 1.091 57 D CA -2.141 51.769 54.000 -0.150 0.000 0.840 57 D CB 1.724 42.443 40.800 -0.136 0.000 1.060 57 D HN 0.027 nan 8.370 nan 0.000 0.502 58 P HA -0.128 nan 4.420 nan 0.000 0.218 58 P C 0.962 178.261 177.300 -0.002 0.000 1.148 58 P CA 1.149 64.237 63.100 -0.019 0.000 0.822 58 P CB 0.533 32.226 31.700 -0.011 0.000 0.784 59 Q N -0.588 119.207 119.800 -0.008 0.000 2.096 59 Q HA -0.030 4.309 4.340 -0.001 0.000 0.197 59 Q C 1.989 178.001 176.000 0.019 0.000 0.964 59 Q CA 1.365 57.174 55.803 0.009 0.000 0.838 59 Q CB -0.533 28.207 28.738 0.003 0.000 0.906 59 Q HN 0.216 nan 8.270 nan 0.000 0.444 60 K N 0.053 120.451 120.400 -0.004 0.000 2.148 60 K HA -0.091 4.229 4.320 -0.001 0.000 0.204 60 K C 2.065 178.689 176.600 0.040 0.000 1.050 60 K CA 0.816 57.105 56.287 0.005 0.000 0.942 60 K CB -0.031 32.444 32.500 -0.042 0.000 0.724 60 K HN 0.077 nan 8.250 nan 0.000 0.446 61 R N 1.661 122.174 120.500 0.021 0.000 2.075 61 R HA -0.169 4.170 4.340 -0.001 0.000 0.232 61 R C 2.034 178.420 176.300 0.143 0.000 1.126 61 R CA 1.594 57.741 56.100 0.078 0.000 0.963 61 R CB 0.011 30.342 30.300 0.051 0.000 0.858 61 R HN 0.173 nan 8.270 nan 0.000 0.435 62 E N 0.346 120.603 120.200 0.095 0.000 2.077 62 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 62 E C 1.934 178.599 176.600 0.107 0.000 0.989 62 E CA 1.608 58.059 56.400 0.085 0.000 0.800 62 E CB -0.071 29.667 29.700 0.064 0.000 0.746 62 E HN 0.404 nan 8.360 nan 0.000 0.452 63 I N 0.086 120.745 120.570 0.147 0.000 2.226 63 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 63 I C 2.272 178.528 176.117 0.232 0.000 1.100 63 I CA 1.174 62.615 61.300 0.235 0.000 1.374 63 I CB -0.347 37.756 38.000 0.172 0.000 1.057 63 I HN 0.266 nan 8.210 nan 0.000 0.413 64 Y N 2.008 122.344 120.300 0.060 0.000 2.145 64 Y HA -0.308 4.241 4.550 -0.000 0.000 0.286 64 Y C 2.142 178.059 175.900 0.029 0.000 1.145 64 Y CA 1.791 59.910 58.100 0.031 0.000 1.148 64 Y CB -0.432 38.010 38.460 -0.031 0.000 0.981 64 Y HN 0.186 nan 8.280 nan 0.000 0.507 65 D N -0.258 120.121 120.400 -0.034 0.000 2.178 65 D HA -0.173 4.467 4.640 -0.001 0.000 0.201 65 D C 1.927 178.081 176.300 -0.243 0.000 0.980 65 D CA 1.586 55.507 54.000 -0.131 0.000 0.842 65 D CB -0.174 40.645 40.800 0.032 0.000 0.948 65 D HN 0.585 nan 8.370 nan 0.000 0.472 66 Q N -1.555 118.073 119.800 -0.287 0.000 2.376 66 Q HA 0.024 4.364 4.340 -0.001 0.000 0.206 66 Q C 0.796 176.311 176.000 -0.809 0.000 0.921 66 Q CA 0.504 55.959 55.803 -0.581 0.000 0.911 66 Q CB 0.509 28.803 28.738 -0.740 0.000 1.032 66 Q HN 0.402 nan 8.270 nan 0.000 0.510 67 Y N -1.113 119.131 120.300 -0.094 0.000 2.448 67 Y HA 0.356 4.905 4.550 -0.001 0.000 0.257 67 Y C 0.849 176.695 175.900 -0.090 0.000 1.089 67 Y CA 0.220 58.277 58.100 -0.071 0.000 1.245 67 Y CB 1.431 39.872 38.460 -0.031 0.000 1.282 67 Y HN 0.071 nan 8.280 nan 0.000 0.529 68 G N 0.522 109.268 108.800 -0.089 0.000 2.661 68 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.685 68 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.685 68 G C -0.005 174.984 174.900 0.148 0.000 1.298 68 G CA -0.279 44.755 45.100 -0.110 0.000 0.855 68 G HN 0.151 nan 8.290 nan 0.000 0.560 69 L N 0.279 121.652 121.223 0.250 0.000 2.027 69 L HA 0.153 4.492 4.340 -0.001 0.000 0.206 69 L C 2.598 179.546 176.870 0.129 0.000 1.074 69 L CA 3.067 58.074 54.840 0.278 0.000 0.745 69 L CB -0.676 41.516 42.059 0.221 0.000 0.898 69 L HN 0.884 nan 8.230 nan 0.000 0.433 70 E N -0.677 119.575 120.200 0.087 0.000 2.085 70 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 70 E C 2.066 178.690 176.600 0.040 0.000 0.994 70 E CA 1.210 57.638 56.400 0.047 0.000 0.801 70 E CB -0.153 29.567 29.700 0.034 0.000 0.743 70 E HN 0.605 nan 8.360 nan 0.000 0.453 71 A N 1.067 123.924 122.820 0.062 0.000 1.902 71 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 71 A C 2.360 179.970 177.584 0.043 0.000 1.181 71 A CA 1.751 53.814 52.037 0.044 0.000 0.623 71 A CB -0.678 18.375 19.000 0.088 0.000 0.818 71 A HN 0.405 nan 8.150 nan 0.000 0.443 72 A N -0.452 122.424 122.820 0.094 0.000 2.015 72 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 72 A C 2.190 179.782 177.584 0.014 0.000 1.163 72 A CA 1.343 53.426 52.037 0.077 0.000 0.646 72 A CB -0.361 18.723 19.000 0.139 0.000 0.806 72 A HN 0.549 nan 8.150 nan 0.000 0.448 73 R N -0.284 120.219 120.500 0.005 0.000 2.193 73 R HA 0.064 4.403 4.340 -0.001 0.000 0.213 73 R C 0.870 177.143 176.300 -0.045 0.000 1.055 73 R CA 0.523 56.605 56.100 -0.031 0.000 0.995 73 R CB -0.151 30.134 30.300 -0.025 0.000 0.893 73 R HN 0.366 nan 8.270 nan 0.000 0.459 74 S N -0.149 115.531 115.700 -0.033 0.000 2.525 74 S HA 0.241 4.711 4.470 -0.001 0.000 0.285 74 S C 1.083 175.649 174.600 -0.056 0.000 1.283 74 S CA 0.737 58.911 58.200 -0.043 0.000 1.072 74 S CB 0.666 63.842 63.200 -0.039 0.000 0.867 74 S HN 0.603 nan 8.310 nan 0.000 0.492 75 G N 3.319 112.083 108.800 -0.061 0.000 2.179 75 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.260 75 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.260 75 G C 0.536 175.385 174.900 -0.085 0.000 0.977 75 G CA 0.107 45.167 45.100 -0.066 0.000 0.641 75 G HN 1.206 nan 8.290 nan 0.000 0.533 76 G N 0.155 108.892 108.800 -0.105 0.000 2.616 76 G HA2 0.570 4.530 3.960 -0.001 0.000 0.268 76 G HA3 0.570 4.530 3.960 -0.001 0.000 0.268 76 G C -1.480 173.287 174.900 -0.222 0.000 1.213 76 G CA -0.497 44.512 45.100 -0.151 0.000 0.926 76 G HN 0.250 nan 8.290 nan 0.000 0.523 77 P HA 0.086 nan 4.420 nan 0.000 0.264 77 P C 0.808 177.780 177.300 -0.546 0.000 1.179 77 P CA 0.063 62.844 63.100 -0.532 0.000 0.763 77 P CB 0.832 31.899 31.700 -1.054 0.000 0.806 78 S N 1.433 116.939 115.700 -0.324 0.000 2.447 78 S HA -0.114 4.355 4.470 -0.001 0.000 0.233 78 S C 1.377 175.904 174.600 -0.123 0.000 1.006 78 S CA 0.892 58.993 58.200 -0.165 0.000 0.957 78 S CB -0.784 62.387 63.200 -0.048 0.000 0.773 78 S HN 0.650 nan 8.310 nan 0.000 0.507 79 F N 1.804 121.753 119.950 -0.001 0.000 2.502 79 F HA 0.352 4.879 4.527 -0.001 0.000 0.298 79 F C 1.185 176.986 175.800 0.002 0.000 1.111 79 F CA -0.564 57.437 58.000 0.002 0.000 1.445 79 F CB -1.177 37.826 39.000 0.005 0.000 1.081 79 F HN 0.031 nan 8.300 nan 0.000 0.558 80 G N 1.212 109.885 108.800 -0.213 0.000 2.547 80 G HA2 0.473 4.433 3.960 -0.001 0.000 0.291 80 G HA3 0.473 4.433 3.960 -0.001 0.000 0.291 80 G C -2.045 172.843 174.900 -0.021 0.000 1.211 80 G CA -1.112 43.953 45.100 -0.058 0.000 0.950 80 G HN 0.152 nan 8.290 nan 0.000 0.504 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P CA 0.000 63.099 63.100 -0.001 0.000 0.000 81 P CB 0.000 31.701 31.700 0.002 0.000 0.000