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 1eei_1_D DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.695 174.700 -0.008 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 P HA 0.256 nan 4.420 nan 0.000 0.268 2 P C -0.037 177.259 177.300 -0.006 0.000 1.208 2 P CA -0.177 62.918 63.100 -0.008 0.000 0.777 2 P CB 1.040 32.738 31.700 -0.003 0.000 0.875 3 Q N 0.512 120.306 119.800 -0.009 0.000 2.247 3 Q HA 0.099 4.437 4.340 -0.002 0.000 0.211 3 Q C -0.077 175.917 176.000 -0.010 0.000 0.861 3 Q CA 0.062 55.860 55.803 -0.008 0.000 0.949 3 Q CB 0.293 29.026 28.738 -0.009 0.000 1.115 3 Q HN 0.679 nan 8.270 nan 0.000 0.507 4 N N -1.802 116.891 118.700 -0.012 0.000 2.927 4 N HA 0.129 4.867 4.740 -0.002 0.000 0.248 4 N C -0.029 175.469 175.510 -0.020 0.000 1.443 4 N CA -0.670 52.371 53.050 -0.016 0.000 0.870 4 N CB 0.224 38.699 38.487 -0.019 0.000 1.444 4 N HN -0.089 nan 8.380 nan 0.000 0.519 5 I N -0.378 120.175 120.570 -0.027 0.000 2.286 5 I HA -0.238 3.930 4.170 -0.002 0.000 0.248 5 I C 1.124 177.214 176.117 -0.045 0.000 1.115 5 I CA 1.713 62.989 61.300 -0.039 0.000 1.392 5 I CB -0.118 37.852 38.000 -0.050 0.000 1.065 5 I HN 0.729 nan 8.210 nan 0.000 0.418 6 T N 0.627 115.155 114.554 -0.043 0.000 2.674 6 T HA -0.170 4.179 4.350 -0.002 0.000 0.265 6 T C 1.446 176.122 174.700 -0.039 0.000 1.039 6 T CA 1.740 63.812 62.100 -0.047 0.000 1.150 6 T CB -0.353 68.489 68.868 -0.043 0.000 0.864 6 T HN 0.402 nan 8.240 nan 0.000 0.427 7 D N 1.025 121.407 120.400 -0.031 0.000 2.117 7 D HA -0.035 4.603 4.640 -0.002 0.000 0.197 7 D C 2.045 178.333 176.300 -0.021 0.000 0.987 7 D CA 0.530 54.513 54.000 -0.029 0.000 0.829 7 D CB -0.538 40.247 40.800 -0.025 0.000 0.961 7 D HN 0.251 nan 8.370 nan 0.000 0.460 8 L N 0.057 121.277 121.223 -0.005 0.000 2.046 8 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 8 L C 2.458 179.380 176.870 0.087 0.000 1.077 8 L CA 1.286 56.149 54.840 0.038 0.000 0.747 8 L CB -0.236 41.847 42.059 0.039 0.000 0.896 8 L HN 0.105 nan 8.230 nan 0.000 0.432 9 c N -0.030 118.580 118.600 0.017 0.000 2.413 9 c HA -0.146 4.423 4.570 -0.002 0.000 0.276 9 c C 3.021 177.132 174.090 0.034 0.000 1.248 9 c CA 0.846 57.171 56.329 -0.007 0.000 1.742 9 c CB -1.109 41.345 42.510 -0.093 0.000 2.017 9 c HN 0.690 nan 8.230 nan 0.000 0.481 10 A N -0.170 122.641 122.820 -0.016 0.000 2.178 10 A HA -0.154 4.164 4.320 -0.002 0.000 0.218 10 A C 1.813 179.337 177.584 -0.100 0.000 1.157 10 A CA 1.527 53.534 52.037 -0.049 0.000 0.689 10 A CB -0.573 18.395 19.000 -0.054 0.000 0.787 10 A HN 0.835 nan 8.150 nan 0.000 0.465 11 E N -1.817 118.302 120.200 -0.135 0.000 2.502 11 E HA 0.067 4.416 4.350 -0.002 0.000 0.194 11 E C -0.857 175.390 176.600 -0.587 0.000 1.062 11 E CA 0.042 56.229 56.400 -0.356 0.000 0.867 11 E CB 0.023 29.457 29.700 -0.444 0.000 0.888 11 E HN 0.779 nan 8.360 nan 0.000 0.510 12 Y N -0.670 119.538 120.300 -0.154 0.000 2.524 12 Y HA 0.316 4.865 4.550 -0.002 0.000 0.344 12 Y C 0.152 175.958 175.900 -0.157 0.000 1.012 12 Y CA -1.161 56.865 58.100 -0.123 0.000 1.068 12 Y CB 1.017 39.465 38.460 -0.020 0.000 1.249 12 Y HN -0.093 nan 8.280 nan 0.000 0.468 13 H N 0.817 120.036 119.070 0.249 0.000 2.615 13 H HA 0.141 4.695 4.556 -0.003 0.000 0.363 13 H C -0.168 175.280 175.328 0.200 0.000 1.148 13 H CA -0.180 55.970 56.048 0.170 0.000 1.401 13 H CB 0.349 30.195 29.762 0.140 0.000 1.461 13 H HN 0.672 nan 8.280 nan 0.000 0.588 14 N N -0.466 118.388 118.700 0.257 0.000 2.691 14 N HA -0.231 4.508 4.740 -0.002 0.000 0.277 14 N C -1.016 174.561 175.510 0.112 0.000 1.029 14 N CA 1.046 54.195 53.050 0.165 0.000 0.798 14 N CB -1.665 36.918 38.487 0.159 0.000 0.922 14 N HN 0.710 nan 8.380 nan 0.000 0.562 15 T N -3.103 111.452 114.554 0.002 0.000 2.906 15 T HA 0.757 5.105 4.350 -0.002 0.000 0.295 15 T C -0.640 173.991 174.700 -0.115 0.000 1.075 15 T CA -0.966 61.046 62.100 -0.146 0.000 1.005 15 T CB 2.910 71.620 68.868 -0.264 0.000 1.136 15 T HN 0.661 nan 8.240 nan 0.000 0.498 16 Q N 0.617 120.328 119.800 -0.149 0.000 2.522 16 Q HA 0.609 4.947 4.340 -0.002 0.000 0.285 16 Q C -1.769 174.120 176.000 -0.186 0.000 0.982 16 Q CA -1.222 54.488 55.803 -0.155 0.000 0.805 16 Q CB 1.455 30.093 28.738 -0.167 0.000 1.457 16 Q HN 0.572 nan 8.270 nan 0.000 0.394 17 I N 1.833 122.280 120.570 -0.204 0.000 2.428 17 I HA 0.336 4.505 4.170 -0.002 0.000 0.296 17 I C -0.701 175.246 176.117 -0.284 0.000 0.985 17 I CA -0.438 60.753 61.300 -0.181 0.000 1.260 17 I CB 1.075 38.999 38.000 -0.126 0.000 1.389 17 I HN 0.739 nan 8.210 nan 0.000 0.484 18 H N 2.786 121.810 119.070 -0.077 0.000 2.646 18 H HA 0.307 4.862 4.556 -0.002 0.000 0.328 18 H C -0.409 174.846 175.328 -0.123 0.000 0.998 18 H CA -0.306 55.709 56.048 -0.055 0.000 1.225 18 H CB 1.322 31.078 29.762 -0.011 0.000 1.457 18 H HN 0.414 nan 8.280 nan 0.000 0.505 19 T N 5.642 120.199 114.554 0.005 0.000 2.729 19 T HA 0.090 4.438 4.350 -0.002 0.000 0.296 19 T C 0.842 175.500 174.700 -0.070 0.000 0.928 19 T CA -0.497 61.576 62.100 -0.045 0.000 1.045 19 T CB 0.655 69.502 68.868 -0.034 0.000 0.902 19 T HN 0.355 nan 8.240 nan 0.000 0.500 20 L N 2.769 123.901 121.223 -0.151 0.000 2.445 20 L HA 0.290 4.629 4.340 -0.002 0.000 0.207 20 L C 1.044 177.851 176.870 -0.106 0.000 1.053 20 L CA 0.567 55.266 54.840 -0.235 0.000 0.841 20 L CB -1.565 40.116 42.059 -0.630 0.000 1.074 20 L HN 0.713 nan 8.230 nan 0.000 0.479 21 N N 1.601 120.262 118.700 -0.064 0.000 2.689 21 N HA -0.229 4.510 4.740 -0.002 0.000 0.263 21 N C -0.615 174.918 175.510 0.038 0.000 0.987 21 N CA 0.742 53.790 53.050 -0.005 0.000 0.782 21 N CB -0.620 37.865 38.487 -0.004 0.000 0.903 21 N HN 0.406 nan 8.380 nan 0.000 0.547 22 D N -0.607 119.848 120.400 0.091 0.000 2.648 22 D HA 0.213 4.851 4.640 -0.002 0.000 0.244 22 D C -1.018 175.457 176.300 0.290 0.000 1.244 22 D CA -0.850 53.256 54.000 0.176 0.000 0.772 22 D CB 1.058 41.984 40.800 0.211 0.000 1.379 22 D HN 0.214 nan 8.370 nan 0.000 0.428 23 K N 1.186 121.731 120.400 0.242 0.000 2.138 23 K HA 0.459 4.778 4.320 -0.002 0.000 0.251 23 K C 0.119 176.876 176.600 0.261 0.000 1.015 23 K CA -0.567 55.843 56.287 0.206 0.000 0.917 23 K CB 0.713 33.265 32.500 0.087 0.000 1.021 23 K HN 0.383 nan 8.250 nan 0.000 0.485 24 I N 2.612 123.245 120.570 0.105 0.000 2.533 24 I HA -0.049 4.120 4.170 -0.002 0.000 0.284 24 I C 0.913 177.051 176.117 0.036 0.000 1.109 24 I CA -0.237 60.958 61.300 -0.176 0.000 1.412 24 I CB 0.249 38.226 38.000 -0.038 0.000 1.396 24 I HN 0.686 nan 8.210 nan 0.000 0.543 25 F N 5.513 125.370 119.950 -0.155 0.000 2.128 25 F HA -0.074 4.451 4.527 -0.003 0.000 0.295 25 F C 1.327 177.196 175.800 0.115 0.000 1.100 25 F CA 0.790 58.804 58.000 0.023 0.000 1.260 25 F CB 0.233 39.240 39.000 0.012 0.000 1.009 25 F HN 0.532 nan 8.300 nan 0.000 0.476 26 S N -1.615 114.050 115.700 -0.059 0.000 2.564 26 S HA 0.442 4.911 4.470 -0.002 0.000 0.274 26 S C -1.586 172.837 174.600 -0.296 0.000 1.124 26 S CA -0.613 57.452 58.200 -0.225 0.000 0.869 26 S CB 1.787 64.908 63.200 -0.133 0.000 1.105 26 S HN 0.218 nan 8.310 nan 0.000 0.472 27 Y N 1.096 120.974 120.300 -0.703 0.000 2.361 27 Y HA 0.643 5.192 4.550 -0.001 0.000 0.337 27 Y C -0.999 174.672 175.900 -0.383 0.000 0.965 27 Y CA -0.116 57.627 58.100 -0.595 0.000 1.091 27 Y CB 2.118 40.006 38.460 -0.953 0.000 1.182 27 Y HN 0.894 nan 8.280 nan 0.000 0.450 28 T N 6.436 120.457 114.554 -0.887 0.000 2.886 28 T HA 0.432 4.781 4.350 -0.002 0.000 0.292 28 T C -1.365 172.936 174.700 -0.666 0.000 1.012 28 T CA -0.888 60.860 62.100 -0.587 0.000 0.982 28 T CB 1.481 70.156 68.868 -0.320 0.000 1.018 28 T HN 0.714 nan 8.240 nan 0.000 0.451 29 E N 0.754 120.720 120.200 -0.389 0.000 2.340 29 E HA 0.729 5.078 4.350 -0.002 0.000 0.273 29 E C -1.273 175.263 176.600 -0.106 0.000 0.891 29 E CA -0.917 55.349 56.400 -0.224 0.000 0.757 29 E CB 2.106 31.754 29.700 -0.086 0.000 1.231 29 E HN 0.429 nan 8.360 nan 0.000 0.439 30 S N 1.872 117.530 115.700 -0.069 0.000 2.536 30 S HA 0.396 4.864 4.470 -0.002 0.000 0.287 30 S C -0.122 174.466 174.600 -0.020 0.000 1.101 30 S CA -0.801 57.374 58.200 -0.042 0.000 0.950 30 S CB 1.092 64.265 63.200 -0.044 0.000 1.056 30 S HN 0.635 nan 8.310 nan 0.000 0.481 31 L N 2.574 123.790 121.223 -0.013 0.000 2.693 31 L HA 0.699 5.038 4.340 -0.002 0.000 0.235 31 L C 0.906 177.772 176.870 -0.006 0.000 1.127 31 L CA -0.048 54.789 54.840 -0.005 0.000 0.914 31 L CB -0.958 41.100 42.059 -0.001 0.000 1.193 31 L HN 0.612 nan 8.230 nan 0.000 0.502 32 A N 1.248 124.062 122.820 -0.010 0.000 2.565 32 A HA 0.461 4.779 4.320 -0.002 0.000 0.237 32 A C 1.096 178.677 177.584 -0.006 0.000 1.053 32 A CA 0.334 52.366 52.037 -0.009 0.000 0.755 32 A CB -0.632 18.360 19.000 -0.013 0.000 0.980 32 A HN 0.503 nan 8.150 nan 0.000 0.506 33 G N 1.390 110.187 108.800 -0.004 0.000 2.178 33 G HA2 0.331 4.290 3.960 -0.002 0.000 0.244 33 G HA3 0.331 4.290 3.960 -0.002 0.000 0.244 33 G C 0.622 175.521 174.900 -0.002 0.000 1.213 33 G CA 0.341 45.440 45.100 -0.002 0.000 0.912 33 G HN 0.982 nan 8.290 nan 0.000 0.474 34 K N 0.532 120.932 120.400 0.001 0.000 3.529 34 K HA -0.156 4.162 4.320 -0.002 0.000 0.313 34 K C 0.899 177.500 176.600 0.002 0.000 1.316 34 K CA 1.312 57.600 56.287 0.002 0.000 0.988 34 K CB -0.849 31.651 32.500 -0.001 0.000 1.252 34 K HN 0.613 nan 8.250 nan 0.000 0.438 35 R N 0.830 121.330 120.500 -0.001 0.000 2.698 35 R HA 0.119 4.458 4.340 -0.002 0.000 0.422 35 R C -0.693 175.603 176.300 -0.007 0.000 1.073 35 R CA -0.207 55.890 56.100 -0.005 0.000 1.054 35 R CB 0.477 30.770 30.300 -0.012 0.000 1.373 35 R HN 0.152 nan 8.270 nan 0.000 0.593 36 E N 2.333 122.533 120.200 0.000 0.000 1.802 36 E HA 0.146 4.495 4.350 -0.002 0.000 0.265 36 E C 0.639 177.241 176.600 0.003 0.000 1.168 36 E CA 0.147 56.547 56.400 0.001 0.000 1.033 36 E CB 0.196 29.900 29.700 0.006 0.000 1.095 36 E HN 0.290 nan 8.360 nan 0.000 0.436 37 M N -0.867 118.728 119.600 -0.009 0.000 3.079 37 M HA 0.876 5.354 4.480 -0.002 0.000 0.277 37 M C -1.483 174.792 176.300 -0.042 0.000 1.317 37 M CA -1.313 53.982 55.300 -0.007 0.000 0.793 37 M CB 1.736 34.336 32.600 0.000 0.000 1.690 37 M HN 0.098 nan 8.290 nan 0.000 0.451 38 A N 1.052 123.846 122.820 -0.044 0.000 2.449 38 A HA 0.912 5.231 4.320 -0.002 0.000 0.302 38 A C -1.446 176.074 177.584 -0.107 0.000 1.048 38 A CA -0.727 51.232 52.037 -0.131 0.000 0.708 38 A CB 1.523 20.486 19.000 -0.062 0.000 1.274 38 A HN 0.808 nan 8.150 nan 0.000 0.410 39 I N 2.308 122.751 120.570 -0.212 0.000 2.582 39 I HA 0.552 4.720 4.170 -0.002 0.000 0.292 39 I C -0.660 175.356 176.117 -0.167 0.000 1.066 39 I CA -0.599 60.629 61.300 -0.121 0.000 1.053 39 I CB 2.113 40.044 38.000 -0.115 0.000 1.241 39 I HN 0.733 nan 8.210 nan 0.000 0.421 40 I N 1.921 122.482 120.570 -0.016 0.000 2.828 40 I HA 0.864 5.033 4.170 -0.002 0.000 0.302 40 I C -0.496 175.625 176.117 0.007 0.000 1.101 40 I CA -0.407 60.876 61.300 -0.028 0.000 1.031 40 I CB 2.442 40.473 38.000 0.051 0.000 1.231 40 I HN 0.605 nan 8.210 nan 0.000 0.427 41 T N 0.539 115.034 114.554 -0.098 0.000 2.896 41 T HA 0.715 5.064 4.350 -0.002 0.000 0.297 41 T C -1.101 173.510 174.700 -0.148 0.000 1.108 41 T CA -0.553 61.545 62.100 -0.003 0.000 1.004 41 T CB 1.733 70.644 68.868 0.072 0.000 1.159 41 T HN 0.444 nan 8.240 nan 0.000 0.499 42 F N 1.200 121.276 119.950 0.209 0.000 2.522 42 F HA 0.492 5.017 4.527 -0.003 0.000 0.324 42 F C 1.777 177.606 175.800 0.047 0.000 1.077 42 F CA -1.423 56.708 58.000 0.219 0.000 0.944 42 F CB 2.135 41.249 39.000 0.190 0.000 1.175 42 F HN 0.853 nan 8.300 nan 0.000 0.468 43 K N 0.114 120.579 120.400 0.108 0.000 2.304 43 K HA -0.285 4.034 4.320 -0.002 0.000 0.204 43 K C 0.887 177.372 176.600 -0.192 0.000 1.044 43 K CA 2.176 58.258 56.287 -0.342 0.000 0.932 43 K CB -0.516 31.844 32.500 -0.233 0.000 0.735 43 K HN 0.667 nan 8.250 nan 0.000 0.468 44 N N 0.263 118.957 118.700 -0.009 0.000 2.461 44 N HA 0.001 4.740 4.740 -0.002 0.000 0.188 44 N C 1.172 176.662 175.510 -0.033 0.000 1.134 44 N CA 0.988 54.029 53.050 -0.014 0.000 0.878 44 N CB 0.447 38.953 38.487 0.031 0.000 0.972 44 N HN 0.509 nan 8.380 nan 0.000 0.456 45 G N -1.459 107.316 108.800 -0.040 0.000 2.213 45 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.226 45 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.226 45 G C 0.230 175.090 174.900 -0.066 0.000 0.992 45 G CA 0.076 45.139 45.100 -0.060 0.000 0.632 45 G HN 0.791 nan 8.290 nan 0.000 0.511 46 A N 0.430 123.237 122.820 -0.021 0.000 2.511 46 A HA 0.611 4.930 4.320 -0.002 0.000 0.242 46 A C 0.542 177.978 177.584 -0.247 0.000 1.069 46 A CA 1.570 53.502 52.037 -0.174 0.000 0.763 46 A CB 0.291 19.266 19.000 -0.042 0.000 1.001 46 A HN 0.880 nan 8.150 nan 0.000 0.498 47 T N 2.282 116.434 114.554 -0.671 0.000 2.886 47 T HA 0.671 5.019 4.350 -0.002 0.000 0.292 47 T C -0.986 173.189 174.700 -0.876 0.000 1.012 47 T CA 0.014 61.803 62.100 -0.519 0.000 0.982 47 T CB 0.616 69.314 68.868 -0.283 0.000 1.018 47 T HN 0.407 nan 8.240 nan 0.000 0.451 48 F N 1.322 121.317 119.950 0.075 0.000 2.613 48 F HA 0.620 5.146 4.527 -0.000 0.000 0.314 48 F C 0.071 175.916 175.800 0.074 0.000 1.075 48 F CA -1.167 56.890 58.000 0.095 0.000 0.945 48 F CB 2.018 41.111 39.000 0.154 0.000 1.310 48 F HN 0.514 nan 8.300 nan 0.000 0.467 49 Q N -0.166 119.803 119.800 0.282 0.000 2.458 49 Q HA 0.864 5.202 4.340 -0.002 0.000 0.282 49 Q C -2.043 174.072 176.000 0.190 0.000 1.106 49 Q CA -1.150 54.756 55.803 0.170 0.000 0.814 49 Q CB 2.631 31.439 28.738 0.117 0.000 1.425 49 Q HN 0.445 nan 8.270 nan 0.000 0.437 50 V N 2.035 122.027 119.914 0.129 0.000 2.304 50 V HA 0.203 4.321 4.120 -0.002 0.000 0.278 50 V C -0.264 175.891 176.094 0.101 0.000 1.018 50 V CA -0.613 61.762 62.300 0.126 0.000 0.814 50 V CB 0.855 32.734 31.823 0.094 0.000 1.021 50 V HN 0.768 nan 8.190 nan 0.000 0.440 51 E N 2.323 122.606 120.200 0.137 0.000 2.485 51 E HA 0.059 4.407 4.350 -0.002 0.000 0.266 51 E C -0.160 176.507 176.600 0.111 0.000 1.090 51 E CA -0.145 56.336 56.400 0.135 0.000 0.987 51 E CB 0.741 30.565 29.700 0.206 0.000 0.974 51 E HN 0.449 nan 8.360 nan 0.000 0.455 52 V N 3.637 123.611 119.914 0.101 0.000 2.740 52 V HA 0.028 4.146 4.120 -0.002 0.000 0.303 52 V C -1.992 174.191 176.094 0.148 0.000 1.054 52 V CA -1.159 61.188 62.300 0.079 0.000 1.106 52 V CB 0.322 32.176 31.823 0.053 0.000 0.957 52 V HN 0.599 nan 8.190 nan 0.000 0.486 53 P HA 0.378 nan 4.420 nan 0.000 0.268 53 P C 0.168 177.601 177.300 0.222 0.000 1.204 53 P CA 0.508 63.690 63.100 0.136 0.000 0.768 53 P CB 0.729 32.450 31.700 0.034 0.000 0.842 54 G N 0.202 109.234 108.800 0.387 0.000 2.682 54 G HA2 0.277 4.235 3.960 -0.002 0.000 0.303 54 G HA3 0.277 4.235 3.960 -0.002 0.000 0.303 54 G C 0.513 175.421 174.900 0.012 0.000 1.341 54 G CA -0.400 44.754 45.100 0.089 0.000 0.784 54 G HN 0.213 nan 8.290 nan 0.000 0.497 55 S N 0.321 115.988 115.700 -0.056 0.000 2.447 55 S HA -0.120 4.349 4.470 -0.002 0.000 0.233 55 S C 2.286 176.811 174.600 -0.125 0.000 1.006 55 S CA 1.615 59.778 58.200 -0.062 0.000 0.957 55 S CB -0.079 63.088 63.200 -0.054 0.000 0.773 55 S HN 0.680 nan 8.310 nan 0.000 0.507 56 Q N 1.367 121.007 119.800 -0.266 0.000 2.436 56 Q HA -0.053 4.286 4.340 -0.002 0.000 0.209 56 Q C -0.473 175.295 176.000 -0.387 0.000 0.965 56 Q CA 0.978 56.562 55.803 -0.366 0.000 0.910 56 Q CB -0.477 27.954 28.738 -0.512 0.000 0.980 56 Q HN 0.630 nan 8.270 nan 0.000 0.491 57 H N 1.171 120.189 119.070 -0.086 0.000 2.458 57 H HA 0.470 5.024 4.556 -0.003 0.000 0.330 57 H C 0.266 175.578 175.328 -0.026 0.000 1.111 57 H CA -0.895 55.114 56.048 -0.064 0.000 1.245 57 H CB 1.461 31.193 29.762 -0.050 0.000 1.456 57 H HN 0.243 nan 8.280 nan 0.000 0.488 58 I N -0.985 119.657 120.570 0.119 0.000 2.834 58 I HA 0.209 4.378 4.170 -0.002 0.000 0.305 58 I C 0.148 176.309 176.117 0.074 0.000 1.008 58 I CA -0.647 60.699 61.300 0.078 0.000 1.273 58 I CB 1.128 39.170 38.000 0.070 0.000 1.432 58 I HN 0.540 nan 8.210 nan 0.000 0.557 59 D N 1.538 121.969 120.400 0.052 0.000 2.133 59 D HA -0.228 4.410 4.640 -0.002 0.000 0.195 59 D C 2.236 178.558 176.300 0.037 0.000 0.997 59 D CA 2.200 56.224 54.000 0.040 0.000 0.840 59 D CB -0.181 40.638 40.800 0.031 0.000 0.947 59 D HN 0.792 nan 8.370 nan 0.000 0.452 60 S N -0.033 115.693 115.700 0.043 0.000 2.442 60 S HA -0.213 4.255 4.470 -0.002 0.000 0.236 60 S C 1.838 176.461 174.600 0.039 0.000 1.007 60 S CA 0.775 58.999 58.200 0.041 0.000 0.965 60 S CB -0.309 62.920 63.200 0.049 0.000 0.773 60 S HN 0.292 nan 8.310 nan 0.000 0.504 61 Q N 0.640 120.468 119.800 0.046 0.000 2.187 61 Q HA 0.052 4.390 4.340 -0.002 0.000 0.199 61 Q C 1.923 177.909 176.000 -0.024 0.000 0.957 61 Q CA 0.646 56.466 55.803 0.029 0.000 0.857 61 Q CB -0.053 28.722 28.738 0.061 0.000 0.929 61 Q HN 0.396 nan 8.270 nan 0.000 0.453 62 K N 1.623 122.011 120.400 -0.019 0.000 2.059 62 K HA -0.224 4.095 4.320 -0.002 0.000 0.212 62 K C 1.935 178.516 176.600 -0.032 0.000 1.050 62 K CA 1.842 58.104 56.287 -0.041 0.000 0.927 62 K CB -0.400 32.096 32.500 -0.008 0.000 0.714 62 K HN 0.384 nan 8.250 nan 0.000 0.447 63 K N 0.334 120.728 120.400 -0.010 0.000 2.148 63 K HA 0.035 4.353 4.320 -0.002 0.000 0.204 63 K C 2.153 178.749 176.600 -0.005 0.000 1.050 63 K CA 1.315 57.599 56.287 -0.004 0.000 0.942 63 K CB -0.257 32.246 32.500 0.005 0.000 0.724 63 K HN 0.027 nan 8.250 nan 0.000 0.446 64 A N 1.681 124.498 122.820 -0.005 0.000 2.014 64 A HA 0.019 4.338 4.320 -0.002 0.000 0.218 64 A C 2.105 179.683 177.584 -0.010 0.000 1.163 64 A CA 0.814 52.852 52.037 0.001 0.000 0.652 64 A CB -0.500 18.509 19.000 0.015 0.000 0.808 64 A HN 0.306 nan 8.150 nan 0.000 0.449 65 I N -0.431 120.113 120.570 -0.043 0.000 2.202 65 I HA -0.173 3.995 4.170 -0.002 0.000 0.242 65 I C 2.319 178.424 176.117 -0.021 0.000 1.091 65 I CA 1.020 62.283 61.300 -0.061 0.000 1.368 65 I CB -0.313 37.593 38.000 -0.156 0.000 1.058 65 I HN 0.239 nan 8.210 nan 0.000 0.410 66 E N 0.701 120.891 120.200 -0.018 0.000 2.118 66 E HA -0.248 4.101 4.350 -0.002 0.000 0.195 66 E C 2.128 178.735 176.600 0.012 0.000 0.992 66 E CA 1.059 57.459 56.400 0.001 0.000 0.804 66 E CB -0.412 29.288 29.700 -0.001 0.000 0.741 66 E HN 0.431 nan 8.360 nan 0.000 0.458 67 R N 0.109 120.614 120.500 0.009 0.000 2.066 67 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 67 R C 2.339 178.652 176.300 0.021 0.000 1.131 67 R CA 1.572 57.679 56.100 0.013 0.000 0.955 67 R CB -0.203 30.103 30.300 0.010 0.000 0.851 67 R HN 0.068 nan 8.270 nan 0.000 0.432 68 M N 1.339 120.954 119.600 0.026 0.000 2.108 68 M HA -0.166 4.313 4.480 -0.002 0.000 0.261 68 M C 1.680 178.017 176.300 0.063 0.000 1.066 68 M CA 1.866 57.191 55.300 0.042 0.000 1.107 68 M CB -0.076 32.552 32.600 0.047 0.000 1.356 68 M HN 0.015 nan 8.290 nan 0.000 0.406 69 K N -0.271 120.169 120.400 0.067 0.000 2.097 69 K HA -0.155 4.164 4.320 -0.002 0.000 0.206 69 K C 1.595 178.241 176.600 0.075 0.000 1.049 69 K CA 1.481 57.831 56.287 0.105 0.000 0.933 69 K CB -0.310 32.249 32.500 0.099 0.000 0.717 69 K HN 0.408 nan 8.250 nan 0.000 0.442 70 D N 0.008 120.430 120.400 0.036 0.000 2.117 70 D HA -0.110 4.528 4.640 -0.002 0.000 0.198 70 D C 1.842 178.136 176.300 -0.010 0.000 0.982 70 D CA 1.263 55.265 54.000 0.004 0.000 0.828 70 D CB -0.378 40.424 40.800 0.003 0.000 0.967 70 D HN 0.112 nan 8.370 nan 0.000 0.464 71 T N 1.370 115.931 114.554 0.011 0.000 2.674 71 T HA -0.079 4.270 4.350 -0.002 0.000 0.265 71 T C 2.237 176.945 174.700 0.014 0.000 1.039 71 T CA 0.653 62.760 62.100 0.012 0.000 1.150 71 T CB -0.337 68.546 68.868 0.024 0.000 0.864 71 T HN 0.115 nan 8.240 nan 0.000 0.427 72 L N 0.534 121.787 121.223 0.051 0.000 2.046 72 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 72 L C 2.844 179.668 176.870 -0.077 0.000 1.077 72 L CA 1.435 56.328 54.840 0.088 0.000 0.747 72 L CB -0.571 41.627 42.059 0.232 0.000 0.896 72 L HN 0.193 nan 8.230 nan 0.000 0.432 73 R N 0.447 120.786 120.500 -0.268 0.000 2.083 73 R HA -0.220 4.118 4.340 -0.002 0.000 0.237 73 R C 2.314 178.443 176.300 -0.285 0.000 1.137 73 R CA 1.827 57.531 56.100 -0.659 0.000 0.951 73 R CB -0.280 29.740 30.300 -0.467 0.000 0.851 73 R HN 0.193 nan 8.270 nan 0.000 0.434 74 I N 0.910 121.394 120.570 -0.143 0.000 2.353 74 I HA -0.087 4.081 4.170 -0.002 0.000 0.248 74 I C 2.093 178.171 176.117 -0.064 0.000 1.119 74 I CA 1.441 62.689 61.300 -0.086 0.000 1.417 74 I CB -0.306 37.660 38.000 -0.057 0.000 1.078 74 I HN 0.306 nan 8.210 nan 0.000 0.421 75 A N -0.389 122.411 122.820 -0.033 0.000 1.902 75 A HA -0.292 4.026 4.320 -0.002 0.000 0.217 75 A C 2.371 179.937 177.584 -0.030 0.000 1.181 75 A CA 2.033 54.065 52.037 -0.008 0.000 0.623 75 A CB -1.286 17.739 19.000 0.042 0.000 0.818 75 A HN 0.606 nan 8.150 nan 0.000 0.443 76 Y N 0.541 120.775 120.300 -0.110 0.000 2.089 76 Y HA -0.150 4.399 4.550 -0.002 0.000 0.282 76 Y C 1.913 177.747 175.900 -0.110 0.000 1.139 76 Y CA 1.937 59.970 58.100 -0.112 0.000 1.123 76 Y CB -0.533 37.829 38.460 -0.163 0.000 0.980 76 Y HN 0.178 nan 8.280 nan 0.000 0.493 77 L N 0.083 121.142 121.223 -0.273 0.000 2.261 77 L HA -0.201 4.137 4.340 -0.002 0.000 0.216 77 L C 2.104 178.819 176.870 -0.257 0.000 1.114 77 L CA 1.912 56.581 54.840 -0.284 0.000 0.777 77 L CB -0.833 41.174 42.059 -0.086 0.000 0.910 77 L HN 0.507 nan 8.230 nan 0.000 0.440 78 T N -5.358 109.074 114.554 -0.202 0.000 3.040 78 T HA 0.116 4.465 4.350 -0.002 0.000 0.250 78 T C 0.685 175.300 174.700 -0.142 0.000 1.058 78 T CA -0.091 61.926 62.100 -0.139 0.000 0.988 78 T CB 0.194 69.012 68.868 -0.083 0.000 0.993 78 T HN 0.377 nan 8.240 nan 0.000 0.519 79 E N 0.361 120.441 120.200 -0.201 0.000 2.868 79 E HA -0.170 4.179 4.350 -0.002 0.000 0.278 79 E C 0.339 176.908 176.600 -0.052 0.000 1.009 79 E CA 0.081 56.394 56.400 -0.144 0.000 0.856 79 E CB -2.204 27.423 29.700 -0.122 0.000 1.428 79 E HN 0.845 nan 8.360 nan 0.000 0.423 80 A N 1.602 124.399 122.820 -0.038 0.000 2.540 80 A HA 0.088 4.407 4.320 -0.002 0.000 0.239 80 A C 0.595 178.204 177.584 0.042 0.000 1.061 80 A CA 0.362 52.399 52.037 0.001 0.000 0.758 80 A CB 0.443 19.445 19.000 0.003 0.000 0.991 80 A HN 0.215 nan 8.150 nan 0.000 0.502 81 K N 2.591 123.019 120.400 0.046 0.000 2.368 81 K HA 0.324 4.642 4.320 -0.002 0.000 0.282 81 K C -0.937 175.715 176.600 0.086 0.000 1.035 81 K CA -0.156 56.176 56.287 0.075 0.000 0.973 81 K CB 0.387 32.918 32.500 0.053 0.000 0.957 81 K HN 0.407 nan 8.250 nan 0.000 0.474 82 V N 5.267 125.263 119.914 0.137 0.000 2.383 82 V HA 0.046 4.164 4.120 -0.002 0.000 0.275 82 V C 1.330 177.444 176.094 0.033 0.000 1.036 82 V CA -0.257 62.111 62.300 0.114 0.000 0.889 82 V CB 1.167 33.134 31.823 0.241 0.000 0.985 82 V HN 0.958 nan 8.190 nan 0.000 0.459 83 E N 4.780 124.981 120.200 0.003 0.000 2.011 83 E HA 0.036 4.384 4.350 -0.002 0.000 0.191 83 E C 0.349 176.912 176.600 -0.062 0.000 0.980 83 E CA 0.843 57.229 56.400 -0.023 0.000 0.814 83 E CB 0.411 30.101 29.700 -0.018 0.000 0.775 83 E HN 0.642 nan 8.360 nan 0.000 0.454 84 K N -0.209 120.150 120.400 -0.067 0.000 2.444 84 K HA 0.566 4.884 4.320 -0.002 0.000 0.252 84 K C -1.063 175.462 176.600 -0.125 0.000 0.993 84 K CA -0.667 55.562 56.287 -0.097 0.000 0.847 84 K CB 2.253 34.707 32.500 -0.076 0.000 1.340 84 K HN 0.036 nan 8.250 nan 0.000 0.446 85 L N 1.142 122.266 121.223 -0.164 0.000 2.436 85 L HA 0.414 4.752 4.340 -0.002 0.000 0.268 85 L C -1.089 175.682 176.870 -0.164 0.000 0.974 85 L CA -1.005 53.708 54.840 -0.212 0.000 0.826 85 L CB 2.026 43.820 42.059 -0.441 0.000 1.291 85 L HN 0.718 nan 8.230 nan 0.000 0.406 86 c N 5.159 123.656 118.600 -0.172 0.000 2.307 86 c HA 0.817 5.385 4.570 -0.002 0.000 0.340 86 c C 0.078 174.024 174.090 -0.240 0.000 1.275 86 c CA -0.314 55.893 56.329 -0.203 0.000 1.811 86 c CB 0.292 42.657 42.510 -0.242 0.000 2.372 86 c HN 0.609 nan 8.230 nan 0.000 0.531 87 V N 4.209 124.008 119.914 -0.192 0.000 3.078 87 V HA 0.689 4.808 4.120 -0.002 0.000 0.311 87 V C -0.959 175.016 176.094 -0.198 0.000 1.138 87 V CA -0.887 61.345 62.300 -0.113 0.000 1.007 87 V CB 1.685 33.636 31.823 0.214 0.000 1.045 87 V HN 0.933 nan 8.190 nan 0.000 0.432 88 W N 2.375 123.680 121.300 0.009 0.000 2.322 88 W HA 0.418 5.076 4.660 -0.003 0.000 0.307 88 W C 0.773 177.191 176.519 -0.169 0.000 1.220 88 W CA -0.203 57.118 57.345 -0.040 0.000 1.210 88 W CB 1.239 30.698 29.460 -0.001 0.000 1.223 88 W HN 0.774 nan 8.180 nan 0.000 0.511 89 N N 2.007 120.668 118.700 -0.065 0.000 2.457 89 N HA -0.142 4.597 4.740 -0.002 0.000 0.180 89 N C 0.920 176.395 175.510 -0.059 0.000 1.050 89 N CA 0.721 53.564 53.050 -0.345 0.000 0.906 89 N CB -0.054 38.340 38.487 -0.154 0.000 0.968 89 N HN 0.418 nan 8.380 nan 0.000 0.445 90 N N 0.722 119.475 118.700 0.088 0.000 2.389 90 N HA 0.019 4.758 4.740 -0.002 0.000 0.237 90 N C -0.563 175.017 175.510 0.117 0.000 1.148 90 N CA 0.210 53.323 53.050 0.105 0.000 0.854 90 N CB 0.178 38.717 38.487 0.086 0.000 1.115 90 N HN -0.166 nan 8.380 nan 0.000 0.492 91 K N -0.414 120.100 120.400 0.189 0.000 2.523 91 K HA 0.395 4.714 4.320 -0.002 0.000 0.257 91 K C -1.193 175.565 176.600 0.263 0.000 0.932 91 K CA -0.339 56.058 56.287 0.183 0.000 0.812 91 K CB 2.038 34.642 32.500 0.173 0.000 1.326 91 K HN -0.037 nan 8.250 nan 0.000 0.433 92 T N 3.441 118.085 114.554 0.150 0.000 2.864 92 T HA 0.433 4.781 4.350 -0.002 0.000 0.299 92 T C -2.279 172.447 174.700 0.043 0.000 1.011 92 T CA -1.215 60.938 62.100 0.088 0.000 0.975 92 T CB 1.463 70.358 68.868 0.044 0.000 0.962 92 T HN 0.239 nan 8.240 nan 0.000 0.448 93 P HA 0.225 nan 4.420 nan 0.000 0.273 93 P C -0.196 177.208 177.300 0.173 0.000 1.250 93 P CA -0.562 62.533 63.100 -0.009 0.000 0.793 93 P CB 0.348 32.015 31.700 -0.055 0.000 1.011 94 H N -0.579 118.560 119.070 0.115 0.000 2.928 94 H HA 0.298 4.853 4.556 -0.002 0.000 0.338 94 H C 0.258 175.781 175.328 0.325 0.000 1.047 94 H CA -0.765 55.434 56.048 0.251 0.000 1.435 94 H CB 0.460 30.419 29.762 0.330 0.000 1.428 94 H HN 0.432 nan 8.280 nan 0.000 0.590 95 A N 4.764 127.858 122.820 0.456 0.000 2.328 95 A HA 0.261 4.579 4.320 -0.002 0.000 0.284 95 A C 0.266 178.111 177.584 0.434 0.000 1.160 95 A CA -0.617 51.678 52.037 0.431 0.000 0.818 95 A CB 0.061 19.322 19.000 0.434 0.000 1.087 95 A HN 0.685 nan 8.150 nan 0.000 0.504 96 I N 2.386 123.149 120.570 0.322 0.000 2.533 96 I HA 0.150 4.319 4.170 -0.002 0.000 0.284 96 I C 1.291 177.489 176.117 0.135 0.000 1.109 96 I CA 0.190 61.589 61.300 0.164 0.000 1.412 96 I CB 1.310 39.383 38.000 0.120 0.000 1.396 96 I HN 0.799 nan 8.210 nan 0.000 0.543 97 A N 5.425 128.145 122.820 -0.167 0.000 1.993 97 A HA 0.711 5.029 4.320 -0.002 0.000 0.207 97 A C 0.813 178.267 177.584 -0.217 0.000 1.224 97 A CA 0.744 52.534 52.037 -0.412 0.000 0.749 97 A CB 0.292 18.584 19.000 -1.179 0.000 0.884 97 A HN 0.762 nan 8.150 nan 0.000 0.467 98 A N -1.196 121.515 122.820 -0.182 0.000 2.610 98 A HA 0.697 5.016 4.320 -0.002 0.000 0.291 98 A C -1.382 176.148 177.584 -0.091 0.000 1.086 98 A CA -0.217 51.754 52.037 -0.111 0.000 0.677 98 A CB 0.642 19.570 19.000 -0.120 0.000 1.278 98 A HN 0.732 nan 8.150 nan 0.000 0.414 99 I N 0.650 121.187 120.570 -0.054 0.000 2.802 99 I HA 0.686 4.855 4.170 -0.002 0.000 0.298 99 I C -0.621 175.478 176.117 -0.028 0.000 1.176 99 I CA -0.329 60.946 61.300 -0.041 0.000 1.025 99 I CB 2.325 40.322 38.000 -0.005 0.000 1.243 99 I HN 0.945 nan 8.210 nan 0.000 0.424 100 S N 7.190 122.873 115.700 -0.029 0.000 2.521 100 S HA 0.756 5.225 4.470 -0.002 0.000 0.295 100 S C -0.921 173.675 174.600 -0.006 0.000 1.098 100 S CA -0.861 57.328 58.200 -0.019 0.000 0.999 100 S CB 1.837 65.020 63.200 -0.028 0.000 1.034 100 S HN 0.611 nan 8.310 nan 0.000 0.483 101 M N 2.288 121.889 119.600 0.002 0.000 2.464 101 M HA 0.807 5.285 4.480 -0.002 0.000 0.308 101 M C -0.715 175.589 176.300 0.006 0.000 1.127 101 M CA -0.622 54.685 55.300 0.012 0.000 0.913 101 M CB 2.454 35.066 32.600 0.020 0.000 1.689 101 M HN 1.005 nan 8.290 nan 0.000 0.445 102 A N 2.279 125.104 122.820 0.008 0.000 2.566 102 A HA 0.629 4.948 4.320 -0.002 0.000 0.297 102 A C -1.051 176.537 177.584 0.008 0.000 1.059 102 A CA -1.048 50.992 52.037 0.004 0.000 0.691 102 A CB 1.273 20.273 19.000 -0.000 0.000 1.282 102 A HN 0.899 nan 8.150 nan 0.000 0.401 103 N N 0.000 118.703 118.700 0.006 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 103 N CA 0.000 53.054 53.050 0.006 0.000 0.885 103 N CB 0.000 38.489 38.487 0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667