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 1nb3_1_I DATA FIRST_RESID 6 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYXXGKL EAVQYKTQVV DATA SEQUENCE AGTNYYIKVR AGDXXXXXXX XXXXXXXXXX XXXXXXNKYM HLKVFKLPGN DATA SEQUENCE EDLVLTGYQD KNKDDELTGF 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.273 176.300 -0.046 0.000 1.140 6 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 6 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 7 I N 0.263 120.807 120.570 -0.044 0.000 3.292 7 I HA 0.430 4.600 4.170 -0.000 0.000 0.279 7 I C -1.908 174.184 176.117 -0.042 0.000 1.268 7 I CA -0.890 60.387 61.300 -0.039 0.000 1.342 7 I CB 0.220 38.199 38.000 -0.035 0.000 1.366 7 I HN 0.301 nan 8.210 nan 0.000 0.615 8 P HA 0.271 nan 4.420 nan 0.000 0.282 8 P C 0.297 177.575 177.300 -0.037 0.000 1.262 8 P CA 0.595 63.675 63.100 -0.033 0.000 0.773 8 P CB 1.283 32.969 31.700 -0.024 0.000 0.879 9 G N 2.192 110.966 108.800 -0.043 0.000 2.179 9 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.260 9 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.260 9 G C 0.676 175.536 174.900 -0.067 0.000 0.977 9 G CA -0.050 45.023 45.100 -0.045 0.000 0.641 9 G HN 0.840 nan 8.290 nan 0.000 0.533 10 G N -0.845 107.908 108.800 -0.079 0.000 2.504 10 G HA2 0.645 4.605 3.960 -0.000 0.000 0.257 10 G HA3 0.645 4.605 3.960 -0.000 0.000 0.257 10 G C 0.131 174.936 174.900 -0.159 0.000 1.451 10 G CA -0.621 44.416 45.100 -0.106 0.000 1.059 10 G HN 0.687 nan 8.290 nan 0.000 0.550 11 L N 0.463 121.573 121.223 -0.189 0.000 2.334 11 L HA 0.374 4.714 4.340 -0.000 0.000 0.276 11 L C 0.779 177.534 176.870 -0.192 0.000 1.014 11 L CA -0.798 53.889 54.840 -0.255 0.000 0.815 11 L CB 1.988 43.837 42.059 -0.349 0.000 1.268 11 L HN 0.682 nan 8.230 nan 0.000 0.428 12 S N 0.390 115.968 115.700 -0.204 0.000 2.606 12 S HA 0.164 4.634 4.470 -0.000 0.000 0.257 12 S C 0.127 174.627 174.600 -0.167 0.000 1.327 12 S CA -0.619 57.477 58.200 -0.173 0.000 0.984 12 S CB 1.139 64.220 63.200 -0.199 0.000 0.941 12 S HN 0.550 nan 8.310 nan 0.000 0.576 13 E N 0.253 120.370 120.200 -0.139 0.000 2.416 13 E HA 0.458 4.808 4.350 -0.000 0.000 0.254 13 E C 0.119 176.627 176.600 -0.153 0.000 1.241 13 E CA -0.190 56.140 56.400 -0.117 0.000 0.969 13 E CB 0.629 30.278 29.700 -0.084 0.000 0.999 13 E HN 0.827 nan 8.360 nan 0.000 0.481 14 A N 1.981 124.733 122.820 -0.114 0.000 2.354 14 A HA 0.422 4.742 4.320 -0.000 0.000 0.269 14 A C -0.436 177.077 177.584 -0.118 0.000 1.109 14 A CA -0.159 51.805 52.037 -0.122 0.000 0.800 14 A CB 0.229 19.198 19.000 -0.052 0.000 1.045 14 A HN 0.424 nan 8.150 nan 0.000 0.489 15 K N 2.302 122.599 120.400 -0.173 0.000 2.395 15 K HA 0.627 4.947 4.320 -0.000 0.000 0.247 15 K C -3.038 173.633 176.600 0.119 0.000 0.973 15 K CA -1.808 54.437 56.287 -0.070 0.000 0.828 15 K CB 1.346 33.740 32.500 -0.176 0.000 1.272 15 K HN 0.315 nan 8.250 nan 0.000 0.439 16 P HA 0.107 nan 4.420 nan 0.000 0.274 16 P C -1.025 176.456 177.300 0.301 0.000 1.237 16 P CA -0.385 62.833 63.100 0.197 0.000 0.793 16 P CB 0.723 32.497 31.700 0.122 0.000 0.977 17 A N 1.249 124.184 122.820 0.190 0.000 2.386 17 A HA 0.536 4.856 4.320 -0.000 0.000 0.248 17 A C 0.427 177.991 177.584 -0.033 0.000 1.082 17 A CA 0.319 52.383 52.037 0.045 0.000 0.789 17 A CB -0.417 18.590 19.000 0.011 0.000 1.025 17 A HN 0.603 nan 8.150 nan 0.000 0.490 18 T N -1.370 113.081 114.554 -0.173 0.000 2.930 18 T HA 0.610 4.960 4.350 -0.000 0.000 0.290 18 T C -2.372 172.252 174.700 -0.125 0.000 1.052 18 T CA -1.740 60.294 62.100 -0.110 0.000 1.017 18 T CB 1.584 70.392 68.868 -0.099 0.000 1.137 18 T HN 0.207 nan 8.240 nan 0.000 0.511 19 P HA -0.079 nan 4.420 nan 0.000 0.218 19 P C 1.277 178.516 177.300 -0.103 0.000 1.146 19 P CA 0.898 63.952 63.100 -0.077 0.000 0.813 19 P CB 0.184 31.854 31.700 -0.050 0.000 0.778 20 E N -0.507 119.620 120.200 -0.123 0.000 2.076 20 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 20 E C 1.818 178.288 176.600 -0.217 0.000 0.979 20 E CA 0.893 57.205 56.400 -0.147 0.000 0.807 20 E CB -0.220 29.405 29.700 -0.125 0.000 0.761 20 E HN 0.018 nan 8.360 nan 0.000 0.454 21 I N 1.619 122.022 120.570 -0.277 0.000 2.179 21 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 21 I C 2.668 178.651 176.117 -0.223 0.000 1.088 21 I CA 1.289 62.387 61.300 -0.337 0.000 1.357 21 I CB -1.489 36.211 38.000 -0.500 0.000 1.051 21 I HN 0.250 nan 8.210 nan 0.000 0.409 22 Q N 1.373 121.071 119.800 -0.169 0.000 2.045 22 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 22 Q C 2.220 178.152 176.000 -0.115 0.000 0.991 22 Q CA 2.282 58.016 55.803 -0.116 0.000 0.851 22 Q CB -0.493 28.192 28.738 -0.088 0.000 0.911 22 Q HN 0.489 nan 8.270 nan 0.000 0.418 23 E N -0.255 119.872 120.200 -0.121 0.000 2.070 23 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 23 E C 2.059 178.581 176.600 -0.131 0.000 1.004 23 E CA 1.726 58.059 56.400 -0.112 0.000 0.805 23 E CB -0.341 29.293 29.700 -0.111 0.000 0.744 23 E HN 0.570 nan 8.360 nan 0.000 0.451 24 I N 0.529 120.988 120.570 -0.184 0.000 2.194 24 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 24 I C 2.547 178.576 176.117 -0.146 0.000 1.093 24 I CA 0.968 62.141 61.300 -0.212 0.000 1.355 24 I CB -0.197 37.590 38.000 -0.355 0.000 1.046 24 I HN 0.055 nan 8.210 nan 0.000 0.413 25 V N 0.557 120.395 119.914 -0.125 0.000 2.515 25 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 25 V C 1.850 177.893 176.094 -0.085 0.000 1.058 25 V CA 1.837 64.082 62.300 -0.093 0.000 1.064 25 V CB -0.599 31.177 31.823 -0.077 0.000 0.675 25 V HN 0.415 nan 8.190 nan 0.000 0.461 26 D N -0.427 119.924 120.400 -0.082 0.000 2.194 26 D HA -0.077 4.563 4.640 -0.000 0.000 0.204 26 D C 2.200 178.463 176.300 -0.062 0.000 0.964 26 D CA 0.804 54.764 54.000 -0.066 0.000 0.846 26 D CB -0.104 40.660 40.800 -0.059 0.000 0.962 26 D HN 0.355 nan 8.370 nan 0.000 0.490 27 K N 0.398 120.755 120.400 -0.071 0.000 2.217 27 K HA 0.010 4.330 4.320 -0.000 0.000 0.202 27 K C 1.899 178.466 176.600 -0.055 0.000 1.051 27 K CA 0.275 56.525 56.287 -0.062 0.000 0.952 27 K CB 0.274 32.731 32.500 -0.072 0.000 0.736 27 K HN -0.002 nan 8.250 nan 0.000 0.453 28 V N 1.511 121.386 119.914 -0.065 0.000 2.878 28 V HA -0.107 4.013 4.120 -0.000 0.000 0.250 28 V C 2.190 178.244 176.094 -0.067 0.000 1.075 28 V CA 0.938 63.203 62.300 -0.058 0.000 1.096 28 V CB -0.122 31.667 31.823 -0.057 0.000 0.724 28 V HN 0.252 nan 8.190 nan 0.000 0.467 29 K N 0.561 120.915 120.400 -0.077 0.000 2.228 29 K HA -0.226 4.094 4.320 -0.000 0.000 0.205 29 K C -0.638 175.929 176.600 -0.054 0.000 1.045 29 K CA 1.887 58.121 56.287 -0.089 0.000 0.931 29 K CB -0.775 31.681 32.500 -0.074 0.000 0.727 29 K HN 0.391 nan 8.250 nan 0.000 0.458 30 P HA -0.052 nan 4.420 nan 0.000 0.222 30 P C 0.889 178.174 177.300 -0.024 0.000 1.153 30 P CA 0.976 64.065 63.100 -0.018 0.000 0.798 30 P CB 0.139 31.830 31.700 -0.016 0.000 0.796 31 Q N -0.932 118.844 119.800 -0.040 0.000 2.083 31 Q HA -0.072 4.268 4.340 -0.000 0.000 0.198 31 Q C 2.070 178.013 176.000 -0.094 0.000 0.969 31 Q CA 0.894 56.669 55.803 -0.045 0.000 0.838 31 Q CB -0.703 28.017 28.738 -0.031 0.000 0.900 31 Q HN 0.216 nan 8.270 nan 0.000 0.436 32 L N 0.811 121.945 121.223 -0.149 0.000 2.079 32 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 32 L C 1.790 178.565 176.870 -0.158 0.000 1.081 32 L CA 1.537 56.204 54.840 -0.289 0.000 0.752 32 L CB -0.043 41.801 42.059 -0.359 0.000 0.896 32 L HN 0.311 nan 8.230 nan 0.000 0.433 33 E N -0.225 119.960 120.200 -0.025 0.000 2.107 33 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 33 E C 1.762 178.369 176.600 0.012 0.000 0.982 33 E CA 1.222 57.660 56.400 0.063 0.000 0.809 33 E CB 0.036 29.791 29.700 0.092 0.000 0.756 33 E HN 0.678 nan 8.360 nan 0.000 0.459 34 E N 0.837 121.031 120.200 -0.009 0.000 2.472 34 E HA -0.156 4.194 4.350 -0.000 0.000 0.200 34 E C 1.304 177.903 176.600 -0.001 0.000 1.046 34 E CA 0.851 57.249 56.400 -0.003 0.000 0.871 34 E CB 0.052 29.751 29.700 -0.003 0.000 0.806 34 E HN 0.108 nan 8.360 nan 0.000 0.533 35 K N 0.053 120.440 120.400 -0.021 0.000 2.403 35 K HA 0.044 4.364 4.320 -0.000 0.000 0.199 35 K C 2.005 178.620 176.600 0.025 0.000 1.199 35 K CA 1.020 57.307 56.287 0.001 0.000 0.924 35 K CB 0.547 33.033 32.500 -0.024 0.000 1.137 35 K HN 0.160 nan 8.250 nan 0.000 0.510 36 T N -1.072 113.476 114.554 -0.010 0.000 3.065 36 T HA 0.006 4.356 4.350 -0.000 0.000 0.252 36 T C 0.831 175.549 174.700 0.031 0.000 1.099 36 T CA 0.470 62.599 62.100 0.049 0.000 1.063 36 T CB -0.147 68.773 68.868 0.087 0.000 0.948 36 T HN 0.178 nan 8.240 nan 0.000 0.506 37 N N 0.869 119.578 118.700 0.015 0.000 2.713 37 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 37 N C -0.260 175.224 175.510 -0.044 0.000 1.117 37 N CA 1.196 54.243 53.050 -0.005 0.000 0.770 37 N CB -1.457 37.030 38.487 -0.000 0.000 1.137 37 N HN 0.806 nan 8.380 nan 0.000 0.566 38 E N -1.369 118.783 120.200 -0.080 0.000 3.466 38 E HA 0.556 4.906 4.350 -0.000 0.000 0.265 38 E C -0.392 176.072 176.600 -0.226 0.000 1.291 38 E CA -0.122 56.130 56.400 -0.246 0.000 1.226 38 E CB 0.690 30.062 29.700 -0.548 0.000 1.404 38 E HN 0.158 nan 8.360 nan 0.000 0.697 39 T N 0.820 115.152 114.554 -0.370 0.000 3.509 39 T HA 0.252 4.601 4.350 -0.000 0.000 0.330 39 T C -1.536 173.028 174.700 -0.226 0.000 0.851 39 T CA -0.419 61.581 62.100 -0.166 0.000 1.057 39 T CB -0.191 68.618 68.868 -0.099 0.000 1.023 39 T HN 0.260 nan 8.240 nan 0.000 0.470 44 K N 1.020 121.434 120.400 0.024 0.000 2.298 44 K HA 0.532 4.852 4.320 -0.000 0.000 0.280 44 K C -0.797 175.797 176.600 -0.011 0.000 1.032 44 K CA -0.167 56.121 56.287 0.002 0.000 0.958 44 K CB 1.705 34.199 32.500 -0.011 0.000 0.978 44 K HN 0.338 nan 8.250 nan 0.000 0.472 45 L N 2.606 123.809 121.223 -0.032 0.000 2.295 45 L HA 0.274 4.613 4.340 -0.000 0.000 0.281 45 L C 0.018 176.851 176.870 -0.063 0.000 1.018 45 L CA -0.507 54.295 54.840 -0.063 0.000 0.841 45 L CB 1.310 43.309 42.059 -0.100 0.000 1.218 45 L HN 0.746 nan 8.230 nan 0.000 0.424 46 E N 3.223 123.380 120.200 -0.071 0.000 2.081 46 E HA 0.393 4.743 4.350 -0.000 0.000 0.281 46 E C -0.193 176.383 176.600 -0.040 0.000 0.986 46 E CA -0.704 55.662 56.400 -0.057 0.000 0.796 46 E CB 1.486 31.150 29.700 -0.059 0.000 1.085 46 E HN 0.681 nan 8.360 nan 0.000 0.398 47 A N 4.270 127.072 122.820 -0.030 0.000 2.540 47 A HA 0.027 4.347 4.320 -0.000 0.000 0.264 47 A C 0.778 178.380 177.584 0.030 0.000 1.080 47 A CA 0.014 52.047 52.037 -0.007 0.000 0.776 47 A CB 0.266 19.239 19.000 -0.045 0.000 1.011 47 A HN 0.589 nan 8.150 nan 0.000 0.514 48 V N 2.370 122.332 119.914 0.081 0.000 2.922 48 V HA 0.134 4.253 4.120 -0.000 0.000 0.242 48 V C 0.916 177.103 176.094 0.155 0.000 1.094 48 V CA 1.688 64.061 62.300 0.122 0.000 1.106 48 V CB -0.241 31.692 31.823 0.184 0.000 0.799 48 V HN 0.956 nan 8.190 nan 0.000 0.474 49 Q N -1.031 118.883 119.800 0.188 0.000 2.685 49 Q HA 0.472 4.812 4.340 -0.000 0.000 0.301 49 Q C -2.120 174.088 176.000 0.347 0.000 0.924 49 Q CA -0.722 55.224 55.803 0.239 0.000 0.755 49 Q CB 2.616 31.453 28.738 0.165 0.000 1.470 49 Q HN 0.289 nan 8.270 nan 0.000 0.434 50 Y N -1.574 118.764 120.300 0.063 0.000 2.702 50 Y HA 0.667 5.217 4.550 -0.000 0.000 0.336 50 Y C -2.177 173.756 175.900 0.054 0.000 1.203 50 Y CA -1.081 57.068 58.100 0.081 0.000 1.072 50 Y CB 1.076 39.614 38.460 0.130 0.000 1.327 50 Y HN 0.569 nan 8.280 nan 0.000 0.456 51 K N 1.055 121.379 120.400 -0.126 0.000 2.469 51 K HA 0.753 5.073 4.320 -0.000 0.000 0.254 51 K C -1.392 175.104 176.600 -0.172 0.000 0.939 51 K CA -1.056 55.066 56.287 -0.275 0.000 0.812 51 K CB 2.692 35.072 32.500 -0.199 0.000 1.301 51 K HN 0.832 nan 8.250 nan 0.000 0.433 52 T N 1.431 115.822 114.554 -0.272 0.000 2.912 52 T HA 0.343 4.693 4.350 -0.000 0.000 0.288 52 T C -1.194 173.351 174.700 -0.259 0.000 1.030 52 T CA -0.728 61.214 62.100 -0.263 0.000 1.020 52 T CB 1.629 70.355 68.868 -0.237 0.000 1.056 52 T HN 0.468 nan 8.240 nan 0.000 0.480 53 Q N 1.594 121.257 119.800 -0.228 0.000 2.289 53 Q HA 0.527 4.867 4.340 -0.000 0.000 0.270 53 Q C -1.596 174.338 176.000 -0.110 0.000 1.038 53 Q CA -0.790 54.905 55.803 -0.180 0.000 0.812 53 Q CB 1.843 30.458 28.738 -0.204 0.000 1.300 53 Q HN 0.586 nan 8.270 nan 0.000 0.427 54 V N 3.119 122.985 119.914 -0.080 0.000 2.353 54 V HA 0.471 4.591 4.120 -0.000 0.000 0.264 54 V C 0.581 176.674 176.094 -0.002 0.000 1.049 54 V CA -0.370 61.905 62.300 -0.043 0.000 0.896 54 V CB -0.238 31.560 31.823 -0.041 0.000 1.025 54 V HN 0.570 nan 8.190 nan 0.000 0.475 55 V N 1.855 121.794 119.914 0.041 0.000 4.114 55 V HA 0.920 5.039 4.120 -0.000 0.000 0.293 55 V C 0.866 177.020 176.094 0.099 0.000 1.371 55 V CA -0.518 61.830 62.300 0.080 0.000 0.929 55 V CB 1.240 33.147 31.823 0.140 0.000 1.281 55 V HN 0.863 nan 8.190 nan 0.000 0.468 56 A N 0.151 123.057 122.820 0.143 0.000 3.063 56 A HA 0.763 5.083 4.320 -0.000 0.000 0.263 56 A C 0.745 178.451 177.584 0.203 0.000 1.736 56 A CA 0.682 52.800 52.037 0.135 0.000 1.408 56 A CB -1.645 17.427 19.000 0.120 0.000 1.108 56 A HN 2.388 nan 8.150 nan 0.000 0.621 57 G N -0.505 108.363 108.800 0.115 0.000 2.278 57 G HA2 0.352 4.312 3.960 -0.000 0.000 0.265 57 G HA3 0.352 4.312 3.960 -0.000 0.000 0.265 57 G C -0.607 174.274 174.900 -0.032 0.000 1.329 57 G CA -0.170 44.926 45.100 -0.006 0.000 1.017 57 G HN 0.833 nan 8.290 nan 0.000 0.472 58 T N 0.718 115.177 114.554 -0.159 0.000 2.893 58 T HA 0.694 5.044 4.350 -0.000 0.000 0.291 58 T C -0.922 173.728 174.700 -0.084 0.000 1.028 58 T CA -0.860 61.154 62.100 -0.144 0.000 0.995 58 T CB 1.833 70.560 68.868 -0.234 0.000 1.051 58 T HN 0.508 nan 8.240 nan 0.000 0.470 59 N N 1.560 120.228 118.700 -0.054 0.000 2.518 59 N HA 0.349 5.089 4.740 -0.000 0.000 0.254 59 N C -1.388 174.165 175.510 0.071 0.000 0.979 59 N CA -0.477 52.658 53.050 0.142 0.000 0.930 59 N CB 0.704 39.388 38.487 0.329 0.000 1.152 59 N HN 0.549 nan 8.380 nan 0.000 0.505 60 Y N 1.199 121.619 120.300 0.201 0.000 2.309 60 Y HA 0.240 4.790 4.550 -0.000 0.000 0.327 60 Y C -0.127 175.941 175.900 0.280 0.000 1.172 60 Y CA -0.244 58.012 58.100 0.259 0.000 1.280 60 Y CB 0.772 39.322 38.460 0.150 0.000 1.234 60 Y HN 0.359 nan 8.280 nan 0.000 0.512 61 Y N 3.396 123.777 120.300 0.135 0.000 2.686 61 Y HA 0.411 4.961 4.550 -0.000 0.000 0.331 61 Y C -0.452 175.543 175.900 0.159 0.000 0.996 61 Y CA -1.390 56.763 58.100 0.088 0.000 1.293 61 Y CB 0.255 38.715 38.460 -0.001 0.000 1.092 61 Y HN 0.398 nan 8.280 nan 0.000 0.524 62 I N 3.015 123.742 120.570 0.262 0.000 2.342 62 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 62 I C 0.198 176.415 176.117 0.167 0.000 1.010 62 I CA -0.778 60.654 61.300 0.220 0.000 1.308 62 I CB 1.229 39.321 38.000 0.153 0.000 1.400 62 I HN 0.327 nan 8.210 nan 0.000 0.488 63 K N 6.354 126.846 120.400 0.152 0.000 2.250 63 K HA 0.414 4.734 4.320 -0.000 0.000 0.280 63 K C -1.208 175.517 176.600 0.208 0.000 1.098 63 K CA -0.367 56.044 56.287 0.207 0.000 0.916 63 K CB 0.947 33.550 32.500 0.171 0.000 1.209 63 K HN 0.446 nan 8.250 nan 0.000 0.461 64 V N 5.410 125.432 119.914 0.181 0.000 2.370 64 V HA 0.263 4.383 4.120 -0.000 0.000 0.279 64 V C -0.063 176.010 176.094 -0.035 0.000 1.029 64 V CA -0.771 61.565 62.300 0.060 0.000 0.870 64 V CB 1.333 33.163 31.823 0.010 0.000 0.984 64 V HN 0.672 nan 8.190 nan 0.000 0.451 65 R N 4.971 125.365 120.500 -0.177 0.000 2.210 65 R HA 0.625 4.965 4.340 -0.000 0.000 0.338 65 R C -0.516 175.592 176.300 -0.320 0.000 1.062 65 R CA -0.001 55.777 56.100 -0.536 0.000 0.902 65 R CB 0.944 30.845 30.300 -0.666 0.000 1.050 65 R HN 0.731 nan 8.270 nan 0.000 0.461 66 A N 3.084 125.744 122.820 -0.265 0.000 2.876 66 A HA 0.573 4.892 4.320 -0.000 0.000 0.309 66 A C -0.581 176.983 177.584 -0.034 0.000 1.168 66 A CA -0.006 51.969 52.037 -0.103 0.000 0.762 66 A CB 0.888 19.862 19.000 -0.043 0.000 1.262 66 A HN 0.870 nan 8.150 nan 0.000 0.435 67 G N 1.507 110.277 108.800 -0.050 0.000 2.351 67 G HA2 0.447 4.407 3.960 -0.000 0.000 0.472 67 G HA3 0.447 4.407 3.960 -0.000 0.000 0.472 67 G C -0.550 174.341 174.900 -0.015 0.000 1.570 67 G CA -0.071 45.027 45.100 -0.002 0.000 0.921 67 G HN 1.106 nan 8.290 nan 0.000 0.674 93 K N 1.071 121.608 120.400 0.229 0.000 2.339 93 K HA 0.398 4.718 4.320 -0.000 0.000 0.264 93 K C -0.990 175.706 176.600 0.161 0.000 0.986 93 K CA -0.231 56.193 56.287 0.227 0.000 0.866 93 K CB 1.394 33.959 32.500 0.109 0.000 1.103 93 K HN 0.120 nan 8.250 nan 0.000 0.441 94 Y N 1.747 122.070 120.300 0.038 0.000 2.509 94 Y HA 0.488 5.038 4.550 -0.000 0.000 0.341 94 Y C 0.286 176.207 175.900 0.035 0.000 1.038 94 Y CA -1.135 56.996 58.100 0.052 0.000 1.089 94 Y CB 2.290 40.790 38.460 0.067 0.000 1.241 94 Y HN 0.332 nan 8.280 nan 0.000 0.468 95 M N 1.478 121.195 119.600 0.195 0.000 2.644 95 M HA 0.423 4.903 4.480 -0.000 0.000 0.304 95 M C -1.611 174.869 176.300 0.301 0.000 1.215 95 M CA -0.453 54.935 55.300 0.148 0.000 0.871 95 M CB 2.136 34.780 32.600 0.074 0.000 1.740 95 M HN 0.714 nan 8.290 nan 0.000 0.464 96 H N 2.955 122.095 119.070 0.116 0.000 2.792 96 H HA 0.379 4.935 4.556 -0.000 0.000 0.298 96 H C -1.345 174.120 175.328 0.228 0.000 1.042 96 H CA -0.989 55.157 56.048 0.164 0.000 1.300 96 H CB 0.920 30.753 29.762 0.119 0.000 1.431 96 H HN 0.228 nan 8.280 nan 0.000 0.496 97 L N 2.895 124.307 121.223 0.315 0.000 2.379 97 L HA 0.314 4.654 4.340 -0.000 0.000 0.269 97 L C 0.254 177.257 176.870 0.223 0.000 1.084 97 L CA -0.323 54.681 54.840 0.273 0.000 0.802 97 L CB 1.083 43.220 42.059 0.130 0.000 1.175 97 L HN 0.512 nan 8.230 nan 0.000 0.448 98 K N 1.697 122.169 120.400 0.120 0.000 2.535 98 K HA 0.617 4.937 4.320 -0.000 0.000 0.253 98 K C -1.753 174.788 176.600 -0.098 0.000 0.953 98 K CA -0.377 55.752 56.287 -0.264 0.000 0.863 98 K CB 1.307 33.255 32.500 -0.922 0.000 1.111 98 K HN 0.380 nan 8.250 nan 0.000 0.431 99 V N 4.953 124.874 119.914 0.011 0.000 2.581 99 V HA 0.449 4.568 4.120 -0.000 0.000 0.303 99 V C -0.625 175.616 176.094 0.245 0.000 1.041 99 V CA -0.960 61.411 62.300 0.118 0.000 0.907 99 V CB 1.300 33.178 31.823 0.091 0.000 0.994 99 V HN 0.693 nan 8.190 nan 0.000 0.442 100 F N 4.704 124.702 119.950 0.081 0.000 2.388 100 F HA 0.616 5.143 4.527 -0.000 0.000 0.358 100 F C 0.084 175.967 175.800 0.138 0.000 1.122 100 F CA -0.317 57.747 58.000 0.106 0.000 1.056 100 F CB 0.743 39.767 39.000 0.041 0.000 1.155 100 F HN 0.513 nan 8.300 nan 0.000 0.461 101 K N 5.292 125.441 120.400 -0.418 0.000 2.419 101 K HA 0.640 4.959 4.320 -0.000 0.000 0.246 101 K C -1.471 174.568 176.600 -0.936 0.000 1.037 101 K CA -0.768 55.264 56.287 -0.426 0.000 0.982 101 K CB 1.007 33.535 32.500 0.048 0.000 1.283 101 K HN 0.813 nan 8.250 nan 0.000 0.500 102 L N 2.205 123.388 121.223 -0.067 0.000 2.341 102 L HA 0.295 4.635 4.340 -0.000 0.000 0.278 102 L C -1.688 175.175 176.870 -0.012 0.000 1.005 102 L CA -1.969 52.855 54.840 -0.026 0.000 0.818 102 L CB 1.734 43.803 42.059 0.016 0.000 1.259 102 L HN 0.679 nan 8.230 nan 0.000 0.418 103 P HA -0.273 nan 4.420 nan 0.000 0.228 103 P C 1.500 178.800 177.300 0.001 0.000 1.153 103 P CA 1.676 64.772 63.100 -0.007 0.000 0.897 103 P CB 0.147 31.845 31.700 -0.004 0.000 0.782 104 G N -1.115 107.690 108.800 0.008 0.000 2.596 104 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.223 104 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.223 104 G C 0.736 175.645 174.900 0.015 0.000 1.120 104 G CA 1.052 46.160 45.100 0.014 0.000 0.752 104 G HN 0.455 nan 8.290 nan 0.000 0.596 105 N N -0.747 117.965 118.700 0.020 0.000 2.564 105 N HA 0.435 5.175 4.740 -0.000 0.000 0.248 105 N C -1.309 174.215 175.510 0.023 0.000 0.986 105 N CA -0.490 52.569 53.050 0.016 0.000 0.921 105 N CB 0.902 39.396 38.487 0.011 0.000 1.136 105 N HN 0.265 nan 8.380 nan 0.000 0.509 106 E N 2.641 122.855 120.200 0.022 0.000 2.375 106 E HA 0.192 4.542 4.350 -0.000 0.000 0.280 106 E C -1.303 175.307 176.600 0.016 0.000 0.972 106 E CA -0.694 55.727 56.400 0.035 0.000 0.782 106 E CB 1.349 31.092 29.700 0.072 0.000 1.229 106 E HN 0.473 nan 8.360 nan 0.000 0.439 107 D N 1.723 122.135 120.400 0.019 0.000 2.478 107 D HA 0.236 4.876 4.640 -0.000 0.000 0.274 107 D C 0.274 176.576 176.300 0.002 0.000 1.234 107 D CA -0.468 53.531 54.000 -0.001 0.000 1.069 107 D CB 0.571 41.370 40.800 -0.001 0.000 1.113 107 D HN 0.232 nan 8.370 nan 0.000 0.571 108 L N 0.350 121.560 121.223 -0.022 0.000 2.452 108 L HA 0.263 4.603 4.340 -0.000 0.000 0.267 108 L C 0.280 177.178 176.870 0.046 0.000 1.188 108 L CA -0.132 54.697 54.840 -0.018 0.000 0.821 108 L CB 0.297 42.316 42.059 -0.066 0.000 1.102 108 L HN 0.092 nan 8.230 nan 0.000 0.470 109 V N 2.995 122.974 119.914 0.107 0.000 2.686 109 V HA 0.282 4.402 4.120 -0.000 0.000 0.306 109 V C -0.317 175.844 176.094 0.112 0.000 1.065 109 V CA -0.734 61.641 62.300 0.125 0.000 0.894 109 V CB 2.335 34.275 31.823 0.195 0.000 1.004 109 V HN 0.521 nan 8.190 nan 0.000 0.424 110 L N 5.126 126.392 121.223 0.072 0.000 2.363 110 L HA 0.371 4.711 4.340 -0.000 0.000 0.286 110 L C 1.377 178.306 176.870 0.099 0.000 1.106 110 L CA 0.817 55.702 54.840 0.074 0.000 0.859 110 L CB 1.030 43.112 42.059 0.038 0.000 1.223 110 L HN 0.907 nan 8.230 nan 0.000 0.446 111 T N 0.422 115.030 114.554 0.089 0.000 3.086 111 T HA 0.572 4.922 4.350 -0.000 0.000 0.250 111 T C 0.653 175.408 174.700 0.092 0.000 1.074 111 T CA 0.188 62.325 62.100 0.062 0.000 0.988 111 T CB 0.111 68.981 68.868 0.004 0.000 0.988 111 T HN 0.684 nan 8.240 nan 0.000 0.530 112 G N 0.587 109.491 108.800 0.173 0.000 2.523 112 G HA2 0.532 4.492 3.960 -0.000 0.000 0.291 112 G HA3 0.532 4.492 3.960 -0.000 0.000 0.291 112 G C -2.187 173.009 174.900 0.493 0.000 1.450 112 G CA -1.052 44.230 45.100 0.303 0.000 0.790 112 G HN 0.623 nan 8.290 nan 0.000 0.496 113 Y N -1.664 118.794 120.300 0.263 0.000 2.357 113 Y HA 0.690 5.240 4.550 -0.000 0.000 0.319 113 Y C -0.623 175.266 175.900 -0.018 0.000 1.225 113 Y CA -1.203 56.983 58.100 0.144 0.000 1.095 113 Y CB 0.527 39.033 38.460 0.077 0.000 1.302 113 Y HN 0.640 nan 8.280 nan 0.000 0.429 114 Q N 1.670 121.387 119.800 -0.140 0.000 2.293 114 Q HA 0.306 4.646 4.340 -0.000 0.000 0.216 114 Q C -0.431 175.540 176.000 -0.048 0.000 1.003 114 Q CA -0.563 55.096 55.803 -0.240 0.000 0.995 114 Q CB 0.683 29.203 28.738 -0.364 0.000 1.172 114 Q HN 0.876 nan 8.270 nan 0.000 0.518 115 D N -0.148 120.266 120.400 0.023 0.000 2.997 115 D HA -0.160 4.479 4.640 -0.000 0.000 0.226 115 D C -0.523 175.757 176.300 -0.033 0.000 1.189 115 D CA 1.226 55.231 54.000 0.008 0.000 0.834 115 D CB -0.456 40.342 40.800 -0.003 0.000 1.105 115 D HN 0.270 nan 8.370 nan 0.000 0.415 116 K N 0.676 121.030 120.400 -0.078 0.000 2.319 116 K HA 0.185 4.505 4.320 -0.000 0.000 0.265 116 K C 0.817 177.388 176.600 -0.049 0.000 1.000 116 K CA -0.043 56.141 56.287 -0.171 0.000 0.943 116 K CB 0.477 32.719 32.500 -0.430 0.000 0.950 116 K HN 0.237 nan 8.250 nan 0.000 0.485 117 N N 0.480 119.107 118.700 -0.122 0.000 2.448 117 N HA 0.083 4.823 4.740 -0.000 0.000 0.274 117 N C 0.956 176.183 175.510 -0.472 0.000 1.239 117 N CA -0.529 52.397 53.050 -0.207 0.000 0.982 117 N CB 0.690 39.086 38.487 -0.152 0.000 1.199 117 N HN 0.378 nan 8.380 nan 0.000 0.576 118 K N -0.082 119.857 120.400 -0.768 0.000 2.217 118 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 118 K C 0.001 176.423 176.600 -0.298 0.000 1.051 118 K CA 1.330 57.042 56.287 -0.958 0.000 0.952 118 K CB 0.273 32.349 32.500 -0.706 0.000 0.736 118 K HN 0.466 nan 8.250 nan 0.000 0.453 119 D N 0.380 120.674 120.400 -0.178 0.000 2.423 119 D HA -0.016 4.624 4.640 -0.000 0.000 0.208 119 D C -0.473 175.834 176.300 0.012 0.000 1.068 119 D CA 0.121 54.087 54.000 -0.056 0.000 0.860 119 D CB 0.024 40.794 40.800 -0.051 0.000 0.992 119 D HN 0.129 nan 8.370 nan 0.000 0.504 120 D N 2.406 122.818 120.400 0.020 0.000 2.662 120 D HA -0.063 4.577 4.640 -0.000 0.000 0.237 120 D C 0.583 177.011 176.300 0.213 0.000 1.154 120 D CA 0.684 54.740 54.000 0.094 0.000 0.861 120 D CB 0.439 41.259 40.800 0.034 0.000 1.146 120 D HN 0.065 nan 8.370 nan 0.000 0.518 121 E N 2.244 122.530 120.200 0.143 0.000 2.414 121 E HA 0.065 4.415 4.350 -0.000 0.000 0.263 121 E C -0.399 176.287 176.600 0.142 0.000 1.000 121 E CA -0.250 56.217 56.400 0.111 0.000 0.914 121 E CB 0.447 30.185 29.700 0.063 0.000 0.948 121 E HN 0.360 nan 8.360 nan 0.000 0.444 122 L N 4.054 125.289 121.223 0.020 0.000 2.416 122 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 122 L C 0.482 177.411 176.870 0.099 0.000 1.161 122 L CA 0.366 55.182 54.840 -0.041 0.000 0.845 122 L CB 0.584 42.601 42.059 -0.069 0.000 1.119 122 L HN 0.794 nan 8.230 nan 0.000 0.464 123 T N -0.353 114.364 114.554 0.273 0.000 2.843 123 T HA 0.542 4.892 4.350 -0.000 0.000 0.302 123 T C -0.011 174.976 174.700 0.479 0.000 1.232 123 T CA -0.540 61.712 62.100 0.254 0.000 1.009 123 T CB 1.403 70.398 68.868 0.211 0.000 1.254 123 T HN 0.661 nan 8.240 nan 0.000 0.504 124 G N 0.873 109.795 108.800 0.205 0.000 2.414 124 G HA2 0.510 4.470 3.960 -0.000 0.000 0.236 124 G HA3 0.510 4.470 3.960 -0.000 0.000 0.236 124 G C -0.558 174.667 174.900 0.541 0.000 1.293 124 G CA 0.024 45.290 45.100 0.277 0.000 0.869 124 G HN 1.371 nan 8.290 nan 0.000 0.556 125 F N 0.000 120.165 119.950 0.359 0.000 2.286 125 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 125 F CA 0.000 58.093 58.000 0.156 0.000 1.383 125 F CB 0.000 39.064 39.000 0.107 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574