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 3h33_1_A DATA FIRST_RESID 1 DATA SEQUENCE IDKITYPTRI GAVVFPHKKH QDALGECRGC HEKGPGRIDG FDKVMAHGKG DATA SEQUENCE CKGCHEEMKI GPVRCGDCHK G 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 I HA 0.000 nan 4.170 nan 0.000 0.000 1 I C 0.000 176.079 176.117 -0.064 0.000 0.000 1 I CA 0.000 61.262 61.300 -0.063 0.000 0.000 1 I CB 0.000 37.945 38.000 -0.091 0.000 0.000 2 D N 3.668 124.045 120.400 -0.038 0.000 2.514 2 D HA 0.189 4.828 4.640 -0.002 0.000 0.249 2 D C 0.202 176.487 176.300 -0.025 0.000 1.036 2 D CA 0.566 54.557 54.000 -0.016 0.000 0.911 2 D CB 0.742 41.538 40.800 -0.007 0.000 1.145 2 D HN 0.350 nan 8.370 nan 0.000 0.495 3 K N 0.840 121.226 120.400 -0.024 0.000 2.207 3 K HA 0.613 4.932 4.320 -0.002 0.000 0.255 3 K C -0.423 176.183 176.600 0.010 0.000 0.941 3 K CA -0.451 55.832 56.287 -0.007 0.000 0.825 3 K CB 2.788 35.297 32.500 0.015 0.000 1.119 3 K HN -0.156 nan 8.250 nan 0.000 0.430 4 I N 2.168 122.787 120.570 0.082 0.000 2.410 4 I HA 0.181 4.350 4.170 -0.002 0.000 0.286 4 I C -0.527 175.654 176.117 0.108 0.000 1.009 4 I CA -0.667 60.673 61.300 0.067 0.000 1.111 4 I CB 2.075 40.174 38.000 0.165 0.000 1.262 4 I HN 0.504 nan 8.210 nan 0.000 0.443 5 T N 5.312 119.855 114.554 -0.018 0.000 2.799 5 T HA 0.429 4.778 4.350 -0.002 0.000 0.286 5 T C -0.788 173.867 174.700 -0.074 0.000 0.973 5 T CA -0.186 61.944 62.100 0.051 0.000 1.035 5 T CB 0.418 69.311 68.868 0.041 0.000 0.932 5 T HN 0.161 nan 8.240 nan 0.000 0.469 6 Y N 4.553 124.908 120.300 0.091 0.000 2.402 6 Y HA 0.325 4.873 4.550 -0.002 0.000 0.332 6 Y C -2.012 173.945 175.900 0.095 0.000 0.960 6 Y CA -2.919 55.236 58.100 0.092 0.000 1.228 6 Y CB 1.083 39.607 38.460 0.107 0.000 1.120 6 Y HN 0.409 nan 8.280 nan 0.000 0.491 7 P HA 0.142 nan 4.420 nan 0.000 0.282 7 P C -0.484 176.906 177.300 0.149 0.000 1.274 7 P CA -0.104 63.077 63.100 0.135 0.000 0.770 7 P CB 1.248 32.994 31.700 0.077 0.000 0.867 8 T N 0.407 115.056 114.554 0.158 0.000 2.906 8 T HA 0.374 4.723 4.350 -0.002 0.000 0.295 8 T C 1.432 176.179 174.700 0.078 0.000 1.061 8 T CA -1.050 61.128 62.100 0.131 0.000 1.000 8 T CB 1.742 70.724 68.868 0.189 0.000 1.103 8 T HN 0.193 nan 8.240 nan 0.000 0.486 9 R N 1.207 121.730 120.500 0.037 0.000 2.094 9 R HA -0.076 4.262 4.340 -0.002 0.000 0.239 9 R C 1.997 178.296 176.300 -0.002 0.000 1.137 9 R CA 1.451 57.560 56.100 0.015 0.000 0.943 9 R CB -0.919 29.381 30.300 -0.001 0.000 0.850 9 R HN 0.740 nan 8.270 nan 0.000 0.433 10 I N 0.545 121.084 120.570 -0.051 0.000 3.083 10 I HA -0.053 4.116 4.170 -0.002 0.000 0.273 10 I C 0.091 176.185 176.117 -0.039 0.000 1.297 10 I CA 0.716 61.955 61.300 -0.101 0.000 1.452 10 I CB -0.040 37.800 38.000 -0.266 0.000 1.078 10 I HN 0.389 nan 8.210 nan 0.000 0.484 11 G N 0.605 109.437 108.800 0.054 0.000 2.634 11 G HA2 0.228 4.187 3.960 -0.002 0.000 0.568 11 G HA3 0.228 4.187 3.960 -0.002 0.000 0.568 11 G C -0.562 174.492 174.900 0.257 0.000 1.495 11 G CA -0.459 44.725 45.100 0.140 0.000 0.903 11 G HN 0.402 nan 8.290 nan 0.000 0.646 12 A N 0.991 123.924 122.820 0.188 0.000 2.462 12 A HA 0.657 4.976 4.320 -0.002 0.000 0.243 12 A C 0.635 178.331 177.584 0.187 0.000 1.076 12 A CA 0.151 52.306 52.037 0.197 0.000 0.773 12 A CB 0.749 19.833 19.000 0.140 0.000 1.010 12 A HN 1.814 nan 8.150 nan 0.000 0.493 13 V N 3.341 123.372 119.914 0.195 0.000 2.417 13 V HA 0.354 4.473 4.120 -0.002 0.000 0.291 13 V C -0.189 176.049 176.094 0.239 0.000 1.024 13 V CA -0.512 61.864 62.300 0.126 0.000 0.861 13 V CB 1.503 33.315 31.823 -0.018 0.000 0.985 13 V HN 0.603 nan 8.190 nan 0.000 0.436 14 V N 5.744 125.778 119.914 0.199 0.000 2.347 14 V HA 0.355 4.473 4.120 -0.002 0.000 0.280 14 V C -0.467 175.808 176.094 0.302 0.000 1.021 14 V CA -0.434 62.004 62.300 0.230 0.000 0.847 14 V CB 1.243 33.153 31.823 0.144 0.000 0.990 14 V HN 0.705 nan 8.190 nan 0.000 0.444 15 F N 9.445 129.507 119.950 0.186 0.000 2.350 15 F HA 0.551 5.079 4.527 0.002 0.000 0.365 15 F C -2.062 173.821 175.800 0.137 0.000 1.122 15 F CA -3.304 54.781 58.000 0.141 0.000 1.139 15 F CB 1.436 40.547 39.000 0.184 0.000 1.220 15 F HN 0.334 nan 8.300 nan 0.000 0.499 16 P HA 0.010 nan 4.420 nan 0.000 0.252 16 P C 0.614 177.677 177.300 -0.396 0.000 1.727 16 P CA 0.287 63.304 63.100 -0.139 0.000 1.134 16 P CB -0.041 31.681 31.700 0.037 0.000 1.876 17 H N 3.562 122.173 119.070 -0.765 0.000 2.319 17 H HA -0.179 4.374 4.556 -0.003 0.000 0.299 17 H C 1.628 176.809 175.328 -0.245 0.000 1.092 17 H CA 2.073 57.668 56.048 -0.756 0.000 1.302 17 H CB 0.197 29.692 29.762 -0.444 0.000 1.373 17 H HN 0.113 nan 8.280 nan 0.000 0.497 18 K N 1.300 121.702 120.400 0.003 0.000 2.097 18 K HA -0.091 4.228 4.320 -0.002 0.000 0.206 18 K C 2.332 178.915 176.600 -0.028 0.000 1.049 18 K CA 1.274 57.575 56.287 0.023 0.000 0.933 18 K CB -0.109 32.408 32.500 0.028 0.000 0.717 18 K HN 0.184 nan 8.250 nan 0.000 0.442 19 K N -0.776 119.602 120.400 -0.037 0.000 2.032 19 K HA -0.196 4.123 4.320 -0.002 0.000 0.209 19 K C 2.146 178.683 176.600 -0.105 0.000 1.048 19 K CA 1.987 58.236 56.287 -0.063 0.000 0.927 19 K CB -0.323 32.135 32.500 -0.070 0.000 0.712 19 K HN 0.335 nan 8.250 nan 0.000 0.441 20 H N 0.583 119.556 119.070 -0.162 0.000 2.353 20 H HA -0.124 4.430 4.556 -0.003 0.000 0.300 20 H C 2.271 177.536 175.328 -0.105 0.000 1.090 20 H CA 1.858 57.840 56.048 -0.110 0.000 1.327 20 H CB -0.093 29.602 29.762 -0.111 0.000 1.383 20 H HN 0.371 nan 8.280 nan 0.000 0.508 21 Q N 0.328 120.100 119.800 -0.046 0.000 2.167 21 Q HA -0.126 4.213 4.340 -0.002 0.000 0.202 21 Q C 0.853 176.851 176.000 -0.003 0.000 0.970 21 Q CA 1.559 57.348 55.803 -0.022 0.000 0.855 21 Q CB 0.135 28.866 28.738 -0.012 0.000 0.911 21 Q HN 0.372 nan 8.270 nan 0.000 0.438 22 D N 1.352 121.743 120.400 -0.016 0.000 2.149 22 D HA -0.004 4.635 4.640 -0.002 0.000 0.201 22 D C 1.914 178.200 176.300 -0.024 0.000 0.972 22 D CA 1.392 55.382 54.000 -0.016 0.000 0.835 22 D CB -0.078 40.710 40.800 -0.021 0.000 0.966 22 D HN 0.421 nan 8.370 nan 0.000 0.476 23 A N 0.440 123.233 122.820 -0.044 0.000 1.897 23 A HA -0.035 4.284 4.320 -0.002 0.000 0.215 23 A C 2.227 179.798 177.584 -0.021 0.000 1.181 23 A CA 0.805 52.811 52.037 -0.051 0.000 0.620 23 A CB -0.487 18.448 19.000 -0.108 0.000 0.821 23 A HN 0.200 nan 8.150 nan 0.000 0.443 24 L N -1.342 119.880 121.223 -0.001 0.000 2.477 24 L HA 0.209 4.548 4.340 -0.002 0.000 0.220 24 L C 1.634 178.517 176.870 0.022 0.000 1.106 24 L CA 0.416 55.268 54.840 0.020 0.000 0.851 24 L CB -0.415 41.672 42.059 0.048 0.000 0.994 24 L HN 0.520 nan 8.230 nan 0.000 0.462 25 G N 1.627 110.438 108.800 0.018 0.000 2.341 25 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.292 25 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.292 25 G C 0.028 174.946 174.900 0.029 0.000 1.021 25 G CA 0.995 46.107 45.100 0.020 0.000 0.905 25 G HN 0.551 nan 8.290 nan 0.000 0.508 26 E N -2.157 118.068 120.200 0.041 0.000 2.388 26 E HA 0.443 4.792 4.350 -0.002 0.000 0.281 26 E C 0.591 177.238 176.600 0.079 0.000 1.046 26 E CA -0.393 56.038 56.400 0.052 0.000 0.825 26 E CB 0.166 29.894 29.700 0.046 0.000 1.243 26 E HN 0.141 nan 8.360 nan 0.000 0.438 27 C N 1.809 121.166 119.300 0.095 0.000 2.406 27 C HA 0.135 4.594 4.460 -0.002 0.000 0.343 27 C C 2.063 177.164 174.990 0.186 0.000 1.397 27 C CA 0.165 59.279 59.018 0.160 0.000 2.069 27 C CB -0.587 27.223 27.740 0.118 0.000 2.374 27 C HN 0.726 nan 8.230 nan 0.000 0.545 28 R N 2.390 122.963 120.500 0.121 0.000 2.170 28 R HA -0.071 4.268 4.340 -0.002 0.000 0.242 28 R C 1.999 178.352 176.300 0.089 0.000 1.145 28 R CA 1.756 57.921 56.100 0.107 0.000 0.984 28 R CB -1.743 28.598 30.300 0.069 0.000 0.869 28 R HN 0.548 nan 8.270 nan 0.000 0.455 29 G N 1.218 110.063 108.800 0.074 0.000 2.459 29 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.217 29 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.217 29 G C 1.458 176.376 174.900 0.029 0.000 1.183 29 G CA 1.113 46.242 45.100 0.048 0.000 0.776 29 G HN 0.445 nan 8.290 nan 0.000 0.552 30 C N -0.424 118.885 119.300 0.015 0.000 2.512 30 C HA 0.232 4.691 4.460 -0.002 0.000 0.276 30 C C 0.931 175.812 174.990 -0.182 0.000 1.368 30 C CA -0.433 58.525 59.018 -0.099 0.000 1.755 30 C CB -0.654 26.984 27.740 -0.169 0.000 2.008 30 C HN 0.397 nan 8.230 nan 0.000 0.511 31 H N 1.231 120.331 119.070 0.051 0.000 2.556 31 H HA 0.166 4.721 4.556 -0.002 0.000 0.240 31 H C 0.813 176.164 175.328 0.039 0.000 1.543 31 H CA 0.031 56.108 56.048 0.047 0.000 1.287 31 H CB 0.052 29.848 29.762 0.055 0.000 1.529 31 H HN 0.592 nan 8.280 nan 0.000 0.553 32 E N 1.090 121.353 120.200 0.105 0.000 2.097 32 E HA -0.178 4.171 4.350 -0.002 0.000 0.196 32 E C 0.574 177.221 176.600 0.077 0.000 1.000 32 E CA 1.204 57.650 56.400 0.075 0.000 0.804 32 E CB 0.280 30.009 29.700 0.048 0.000 0.740 32 E HN 0.085 nan 8.360 nan 0.000 0.454 33 K N 0.127 120.579 120.400 0.087 0.000 3.041 33 K HA 0.235 4.554 4.320 -0.002 0.000 0.243 33 K C -0.493 176.149 176.600 0.070 0.000 1.167 33 K CA 0.377 56.705 56.287 0.068 0.000 1.235 33 K CB 0.622 33.159 32.500 0.061 0.000 1.205 33 K HN 0.252 nan 8.250 nan 0.000 0.448 34 G N 1.592 110.439 108.800 0.078 0.000 2.854 34 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.686 34 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.686 34 G C -2.534 172.368 174.900 0.003 0.000 1.202 34 G CA -1.345 43.781 45.100 0.043 0.000 0.878 34 G HN 0.076 nan 8.290 nan 0.000 0.583 35 P HA 0.362 nan 4.420 nan 0.000 0.261 35 P C 1.015 178.134 177.300 -0.301 0.000 1.158 35 P CA 1.956 64.787 63.100 -0.448 0.000 0.758 35 P CB 0.495 32.020 31.700 -0.291 0.000 0.763 36 G N 1.834 110.415 108.800 -0.364 0.000 2.332 36 G HA2 0.038 3.997 3.960 -0.002 0.000 0.265 36 G HA3 0.038 3.997 3.960 -0.002 0.000 0.265 36 G C -1.137 173.806 174.900 0.072 0.000 1.329 36 G CA -1.031 44.013 45.100 -0.093 0.000 0.949 36 G HN 0.574 nan 8.290 nan 0.000 0.476 37 R N -0.328 120.206 120.500 0.056 0.000 2.679 37 R HA 0.387 4.725 4.340 -0.002 0.000 0.268 37 R C -0.064 176.304 176.300 0.113 0.000 1.044 37 R CA 0.106 56.248 56.100 0.070 0.000 1.105 37 R CB 0.018 30.343 30.300 0.041 0.000 0.989 37 R HN 0.358 nan 8.270 nan 0.000 0.447 38 I N 4.245 124.868 120.570 0.088 0.000 2.307 38 I HA 0.087 4.255 4.170 -0.002 0.000 0.289 38 I C -0.314 175.884 176.117 0.134 0.000 1.021 38 I CA -0.592 60.770 61.300 0.103 0.000 1.224 38 I CB 1.341 39.365 38.000 0.040 0.000 1.376 38 I HN 0.493 nan 8.210 nan 0.000 0.470 39 D N 5.806 126.270 120.400 0.106 0.000 2.458 39 D HA 0.106 4.745 4.640 -0.002 0.000 0.243 39 D C 1.177 177.534 176.300 0.095 0.000 1.146 39 D CA 0.939 54.993 54.000 0.089 0.000 0.877 39 D CB 1.268 42.104 40.800 0.060 0.000 1.176 39 D HN 0.932 nan 8.370 nan 0.000 0.461 40 G N 2.305 111.156 108.800 0.085 0.000 2.143 40 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.248 40 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.248 40 G C 0.214 175.144 174.900 0.049 0.000 0.991 40 G CA -0.341 44.789 45.100 0.050 0.000 0.689 40 G HN 0.473 nan 8.290 nan 0.000 0.522 41 F N 2.774 122.714 119.950 -0.017 0.000 2.502 41 F HA 0.472 4.999 4.527 -0.001 0.000 0.371 41 F C 0.733 176.514 175.800 -0.032 0.000 1.083 41 F CA 0.386 58.365 58.000 -0.034 0.000 1.174 41 F CB 0.522 39.518 39.000 -0.007 0.000 1.096 41 F HN 0.443 nan 8.300 nan 0.000 0.545 42 D N 3.319 123.425 120.400 -0.490 0.000 2.921 42 D HA 0.170 4.809 4.640 -0.002 0.000 0.329 42 D C 0.592 176.591 176.300 -0.502 0.000 1.293 42 D CA -0.741 53.066 54.000 -0.322 0.000 0.964 42 D CB 0.487 41.180 40.800 -0.178 0.000 1.435 42 D HN 0.278 nan 8.370 nan 0.000 0.548 43 K N -0.356 119.826 120.400 -0.364 0.000 2.020 43 K HA -0.139 4.180 4.320 -0.002 0.000 0.212 43 K C 1.830 178.057 176.600 -0.621 0.000 1.050 43 K CA 2.010 57.990 56.287 -0.512 0.000 0.929 43 K CB -0.407 31.888 32.500 -0.341 0.000 0.714 43 K HN 0.273 nan 8.250 nan 0.000 0.443 44 V N 1.562 121.253 119.914 -0.372 0.000 2.392 44 V HA -0.283 3.836 4.120 -0.002 0.000 0.249 44 V C 2.442 178.366 176.094 -0.284 0.000 1.059 44 V CA 2.099 64.247 62.300 -0.255 0.000 1.051 44 V CB -0.393 31.336 31.823 -0.156 0.000 0.658 44 V HN 0.481 nan 8.190 nan 0.000 0.455 45 M N -0.206 119.149 119.600 -0.409 0.000 2.156 45 M HA -0.079 4.400 4.480 -0.002 0.000 0.264 45 M C 2.195 178.186 176.300 -0.515 0.000 1.067 45 M CA 1.941 56.970 55.300 -0.452 0.000 1.131 45 M CB -0.247 31.991 32.600 -0.602 0.000 1.368 45 M HN 0.322 nan 8.290 nan 0.000 0.416 46 A N -0.552 121.832 122.820 -0.727 0.000 1.940 46 A HA -0.225 4.094 4.320 -0.002 0.000 0.219 46 A C 1.632 179.104 177.584 -0.187 0.000 1.176 46 A CA 1.808 53.534 52.037 -0.518 0.000 0.631 46 A CB -1.397 17.275 19.000 -0.546 0.000 0.814 46 A HN 0.769 nan 8.150 nan 0.000 0.446 47 H N -1.352 117.588 119.070 -0.217 0.000 2.555 47 H HA 0.148 4.702 4.556 -0.002 0.000 0.269 47 H C 1.688 176.940 175.328 -0.125 0.000 0.988 47 H CA -0.331 55.638 56.048 -0.132 0.000 1.178 47 H CB 0.248 29.957 29.762 -0.088 0.000 1.373 47 H HN 0.544 nan 8.280 nan 0.000 0.588 48 G N 0.455 109.226 108.800 -0.048 0.000 3.392 48 G HA2 0.043 4.002 3.960 -0.002 0.000 0.188 48 G HA3 0.043 4.002 3.960 -0.002 0.000 0.188 48 G C 0.714 175.561 174.900 -0.087 0.000 1.485 48 G CA -0.491 44.571 45.100 -0.063 0.000 0.943 48 G HN 0.067 nan 8.290 nan 0.000 0.627 49 K N 0.174 120.524 120.400 -0.084 0.000 2.283 49 K HA 0.004 4.323 4.320 -0.002 0.000 0.202 49 K C 2.424 178.972 176.600 -0.086 0.000 1.048 49 K CA 0.785 57.029 56.287 -0.072 0.000 0.948 49 K CB -0.169 32.302 32.500 -0.049 0.000 0.742 49 K HN 0.355 nan 8.250 nan 0.000 0.458 50 G N 0.496 109.230 108.800 -0.110 0.000 2.422 50 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 50 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 50 G C 1.227 176.064 174.900 -0.105 0.000 1.146 50 G CA 1.118 46.190 45.100 -0.048 0.000 0.769 50 G HN 0.323 nan 8.290 nan 0.000 0.547 51 C N -2.090 117.093 119.300 -0.196 0.000 3.217 51 C HA 0.361 4.820 4.460 -0.002 0.000 0.220 51 C C 2.139 176.862 174.990 -0.445 0.000 2.519 51 C CA 0.274 59.100 59.018 -0.320 0.000 1.255 51 C CB -0.142 27.441 27.740 -0.262 0.000 1.291 51 C HN 0.352 nan 8.230 nan 0.000 0.714 52 K N 1.218 121.471 120.400 -0.245 0.000 2.113 52 K HA -0.125 4.194 4.320 -0.002 0.000 0.208 52 K C 1.785 178.322 176.600 -0.105 0.000 1.047 52 K CA 2.005 58.207 56.287 -0.141 0.000 0.928 52 K CB -0.638 31.846 32.500 -0.027 0.000 0.716 52 K HN 0.583 nan 8.250 nan 0.000 0.446 53 G N 0.729 109.469 108.800 -0.101 0.000 2.440 53 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.218 53 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.218 53 G C 1.729 176.603 174.900 -0.044 0.000 1.154 53 G CA 1.015 46.081 45.100 -0.056 0.000 0.767 53 G HN 0.529 nan 8.290 nan 0.000 0.552 54 C N 0.282 119.529 119.300 -0.089 0.000 2.446 54 C HA 0.006 4.465 4.460 -0.002 0.000 0.277 54 C C 2.581 177.616 174.990 0.074 0.000 1.275 54 C CA 1.403 60.407 59.018 -0.024 0.000 1.727 54 C CB -1.362 26.358 27.740 -0.034 0.000 2.010 54 C HN 0.651 nan 8.230 nan 0.000 0.486 55 H N 0.173 119.263 119.070 0.034 0.000 2.387 55 H HA -0.137 4.418 4.556 -0.002 0.000 0.299 55 H C 2.255 177.592 175.328 0.015 0.000 1.099 55 H CA 1.905 57.971 56.048 0.030 0.000 1.315 55 H CB -0.034 29.749 29.762 0.035 0.000 1.380 55 H HN 0.668 nan 8.280 nan 0.000 0.513 56 E N 0.813 121.089 120.200 0.127 0.000 2.047 56 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 56 E C 2.078 178.708 176.600 0.049 0.000 0.987 56 E CA 0.916 57.356 56.400 0.067 0.000 0.799 56 E CB 0.037 29.758 29.700 0.036 0.000 0.752 56 E HN 0.585 nan 8.360 nan 0.000 0.449 57 E N 0.593 120.819 120.200 0.043 0.000 2.051 57 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 57 E C 1.977 178.599 176.600 0.037 0.000 0.991 57 E CA 1.086 57.505 56.400 0.031 0.000 0.799 57 E CB -0.053 29.661 29.700 0.023 0.000 0.748 57 E HN 0.247 nan 8.360 nan 0.000 0.449 58 M N 0.102 119.735 119.600 0.055 0.000 2.619 58 M HA 0.015 4.494 4.480 -0.002 0.000 0.251 58 M C 0.054 176.376 176.300 0.038 0.000 1.106 58 M CA 0.579 55.908 55.300 0.049 0.000 1.086 58 M CB 0.075 32.716 32.600 0.067 0.000 1.465 58 M HN -0.075 nan 8.290 nan 0.000 0.506 59 K N 0.976 121.401 120.400 0.042 0.000 3.071 59 K HA -0.167 4.152 4.320 -0.002 0.000 0.265 59 K C -0.508 176.096 176.600 0.008 0.000 1.060 59 K CA 0.581 56.883 56.287 0.025 0.000 0.767 59 K CB -1.752 30.756 32.500 0.014 0.000 1.241 59 K HN 0.454 nan 8.250 nan 0.000 0.486 60 I N -1.155 119.420 120.570 0.009 0.000 2.841 60 I HA 0.552 4.721 4.170 -0.002 0.000 0.298 60 I C -0.241 175.788 176.117 -0.146 0.000 1.304 60 I CA 0.392 61.663 61.300 -0.049 0.000 1.019 60 I CB 2.101 40.076 38.000 -0.042 0.000 1.282 60 I HN 0.305 nan 8.210 nan 0.000 0.432 61 G N 5.847 114.483 108.800 -0.273 0.000 2.662 61 G HA2 -0.050 3.908 3.960 -0.002 0.000 0.686 61 G HA3 -0.050 3.908 3.960 -0.002 0.000 0.686 61 G C -3.153 171.470 174.900 -0.461 0.000 1.271 61 G CA -0.777 43.928 45.100 -0.659 0.000 0.816 61 G HN 0.504 nan 8.290 nan 0.000 0.608 62 P HA 0.362 nan 4.420 nan 0.000 0.276 62 P C 0.939 178.314 177.300 0.125 0.000 1.243 62 P CA 0.638 63.711 63.100 -0.045 0.000 0.768 62 P CB 1.320 33.027 31.700 0.011 0.000 0.856 63 V N 1.209 121.166 119.914 0.072 0.000 3.572 63 V HA 0.305 4.423 4.120 -0.002 0.000 0.260 63 V C 0.823 176.936 176.094 0.031 0.000 1.324 63 V CA 0.116 62.462 62.300 0.077 0.000 1.068 63 V CB -0.378 31.480 31.823 0.058 0.000 0.837 63 V HN 0.239 nan 8.190 nan 0.000 0.450 64 R N -0.128 120.387 120.500 0.025 0.000 2.357 64 R HA 0.364 4.703 4.340 -0.002 0.000 0.296 64 R C 1.076 177.395 176.300 0.032 0.000 1.052 64 R CA 0.182 56.292 56.100 0.016 0.000 0.988 64 R CB 1.277 31.586 30.300 0.015 0.000 1.025 64 R HN 0.401 nan 8.270 nan 0.000 0.469 65 C N 1.993 121.313 119.300 0.034 0.000 2.336 65 C HA -0.207 4.252 4.460 -0.002 0.000 0.272 65 C C 2.574 177.649 174.990 0.141 0.000 1.160 65 C CA 1.581 60.659 59.018 0.101 0.000 1.783 65 C CB -1.302 26.476 27.740 0.064 0.000 2.050 65 C HN 1.092 nan 8.230 nan 0.000 0.443 66 G N -0.445 108.409 108.800 0.089 0.000 2.559 66 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.216 66 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.216 66 G C 1.039 175.980 174.900 0.067 0.000 1.126 66 G CA 0.888 46.040 45.100 0.086 0.000 0.778 66 G HN 0.587 nan 8.290 nan 0.000 0.543 67 D N -0.931 119.498 120.400 0.049 0.000 2.355 67 D HA 0.075 4.714 4.640 -0.002 0.000 0.218 67 D C 1.796 178.114 176.300 0.030 0.000 1.004 67 D CA 0.145 54.165 54.000 0.033 0.000 0.880 67 D CB 0.433 41.245 40.800 0.020 0.000 0.911 67 D HN 0.297 nan 8.370 nan 0.000 0.528 68 C N -0.571 118.737 119.300 0.014 0.000 2.341 68 C HA 0.101 4.560 4.460 -0.002 0.000 0.372 68 C C 0.784 175.717 174.990 -0.095 0.000 1.430 68 C CA -0.171 58.809 59.018 -0.064 0.000 2.316 68 C CB -0.090 27.541 27.740 -0.182 0.000 2.416 68 C HN 0.268 nan 8.230 nan 0.000 0.583 69 H N 2.298 121.410 119.070 0.070 0.000 2.864 69 H HA 0.295 4.850 4.556 -0.001 0.000 0.281 69 H C -0.516 174.846 175.328 0.057 0.000 1.093 69 H CA 0.757 56.846 56.048 0.068 0.000 1.453 69 H CB 0.053 29.850 29.762 0.059 0.000 1.462 69 H HN 0.461 nan 8.280 nan 0.000 0.480 70 K N 2.821 123.318 120.400 0.161 0.000 2.656 70 K HA 0.273 4.592 4.320 -0.002 0.000 0.241 70 K C 0.722 177.381 176.600 0.098 0.000 0.967 70 K CA -0.600 55.752 56.287 0.108 0.000 0.946 70 K CB 2.246 34.794 32.500 0.081 0.000 1.164 70 K HN 0.650 nan 8.250 nan 0.000 0.459 71 G N 0.000 108.831 108.800 0.052 0.000 0.000 71 G HA2 0.000 3.959 3.960 -0.002 0.000 0.000 71 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 71 G CA 0.000 45.122 45.100 0.037 0.000 0.000 71 G HN 0.000 nan 8.290 nan 0.000 0.000