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 3i55_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.218 55.300 -0.137 0.000 0.988 1 M CB 0.000 32.411 32.600 -0.314 0.000 1.302 2 Q N 1.645 121.447 119.800 0.003 0.000 3.072 2 Q HA 0.721 5.061 4.340 -0.000 0.000 0.231 2 Q C -0.702 175.419 176.000 0.202 0.000 1.167 2 Q CA -0.075 55.794 55.803 0.110 0.000 0.318 2 Q CB 0.590 29.388 28.738 0.099 0.000 5.789 2 Q HN 0.829 nan 8.270 nan 0.000 0.322 3 M N 0.888 120.626 119.600 0.229 0.000 2.561 3 M HA 0.140 4.620 4.480 -0.000 0.000 0.166 3 M C -2.803 173.632 176.300 0.224 0.000 0.894 3 M CA -0.706 54.751 55.300 0.261 0.000 0.719 3 M CB 1.439 34.270 32.600 0.384 0.000 2.677 3 M HN 0.044 nan 8.290 nan 0.000 0.376 4 P HA 0.111 nan 4.420 nan 0.000 0.265 4 P C 0.125 177.532 177.300 0.179 0.000 1.222 4 P CA 0.055 63.289 63.100 0.225 0.000 0.767 4 P CB 0.925 32.790 31.700 0.274 0.000 0.801 5 R N 5.020 125.570 120.500 0.083 0.000 2.133 5 R HA -0.146 4.194 4.340 -0.000 0.000 0.247 5 R C 0.456 176.682 176.300 -0.123 0.000 1.151 5 R CA 1.702 57.792 56.100 -0.016 0.000 0.971 5 R CB -0.044 30.272 30.300 0.028 0.000 0.866 5 R HN 0.501 nan 8.270 nan 0.000 0.447 6 R N -0.087 120.366 120.500 -0.078 0.000 2.680 6 R HA 0.213 4.553 4.340 -0.000 0.000 0.278 6 R C -1.346 174.919 176.300 -0.059 0.000 1.582 6 R CA -0.564 55.436 56.100 -0.167 0.000 1.177 6 R CB 0.925 31.172 30.300 -0.090 0.000 1.232 6 R HN 0.054 nan 8.270 nan 0.000 0.528 7 F N -0.435 119.553 119.950 0.064 0.000 2.470 7 F HA 0.519 5.046 4.527 -0.000 0.000 0.329 7 F C 0.132 175.987 175.800 0.092 0.000 1.072 7 F CA -1.885 56.161 58.000 0.075 0.000 0.989 7 F CB 0.821 39.867 39.000 0.076 0.000 1.193 7 F HN 0.126 nan 8.300 nan 0.000 0.481 8 N N 1.182 120.103 118.700 0.369 0.000 2.401 8 N HA 0.365 5.105 4.740 -0.000 0.000 0.255 8 N C -0.777 174.910 175.510 0.295 0.000 1.110 8 N CA 0.349 53.566 53.050 0.278 0.000 0.949 8 N CB 0.618 39.259 38.487 0.257 0.000 1.110 8 N HN 0.944 nan 8.380 nan 0.000 0.490 9 T N 2.044 116.639 114.554 0.068 0.000 2.778 9 T HA 0.291 4.641 4.350 -0.000 0.000 0.293 9 T C -1.393 172.831 174.700 -0.794 0.000 1.144 9 T CA -0.472 61.540 62.100 -0.146 0.000 1.010 9 T CB 0.150 69.109 68.868 0.151 0.000 1.325 9 T HN 0.337 nan 8.240 nan 0.000 0.515 10 Y N 0.349 120.287 120.300 -0.602 0.000 2.356 10 Y HA 0.692 5.242 4.550 -0.000 0.000 0.341 10 Y C 0.012 175.658 175.900 -0.423 0.000 1.343 10 Y CA -1.120 56.739 58.100 -0.402 0.000 1.570 10 Y CB 0.986 39.461 38.460 0.024 0.000 1.558 10 Y HN 0.824 nan 8.280 nan 0.000 0.557 11 C N 3.692 122.303 119.300 -1.147 0.000 3.247 11 C HA 0.361 4.820 4.460 -0.000 0.000 0.375 11 C C -2.630 171.714 174.990 -1.078 0.000 1.102 11 C CA -1.380 57.113 59.018 -0.875 0.000 1.227 11 C CB 1.305 28.910 27.740 -0.225 0.000 1.586 11 C HN 0.726 nan 8.230 nan 0.000 0.544 12 P HA 0.156 nan 4.420 nan 0.000 0.246 12 P C 0.028 176.857 177.300 -0.786 0.000 1.675 12 P CA 1.038 63.738 63.100 -0.666 0.000 0.908 12 P CB -0.301 31.066 31.700 -0.555 0.000 1.890 13 H N -1.342 117.564 119.070 -0.273 0.000 5.222 13 H HA 0.114 4.670 4.556 -0.000 0.000 0.087 13 H C 1.426 176.696 175.328 -0.097 0.000 1.302 13 H CA 0.052 56.012 56.048 -0.147 0.000 0.468 13 H CB -0.484 29.201 29.762 -0.128 0.000 1.605 13 H HN 0.067 nan 8.280 nan 0.000 0.105 14 C N 2.153 121.496 119.300 0.071 0.000 2.479 14 C HA -0.023 4.437 4.460 -0.000 0.000 0.292 14 C C 0.668 175.708 174.990 0.083 0.000 1.497 14 C CA 0.476 59.526 59.018 0.053 0.000 1.714 14 C CB -2.523 25.242 27.740 0.042 0.000 1.610 14 C HN 0.600 nan 8.230 nan 0.000 0.589 15 N N 1.530 120.294 118.700 0.107 0.000 2.714 15 N HA -0.211 4.529 4.740 -0.000 0.000 0.252 15 N C 0.041 175.746 175.510 0.324 0.000 1.014 15 N CA 0.853 54.078 53.050 0.291 0.000 0.735 15 N CB -0.712 37.884 38.487 0.182 0.000 0.924 15 N HN 0.889 nan 8.380 nan 0.000 0.540 16 E N -0.933 119.491 120.200 0.373 0.000 2.269 16 E HA 0.441 4.791 4.350 -0.000 0.000 0.243 16 E C -1.384 175.495 176.600 0.465 0.000 1.114 16 E CA -0.864 55.734 56.400 0.331 0.000 0.896 16 E CB 1.240 31.051 29.700 0.185 0.000 1.811 16 E HN 0.147 nan 8.360 nan 0.000 0.472 17 H N -0.506 118.674 119.070 0.183 0.000 2.744 17 H HA 0.464 5.020 4.556 -0.000 0.000 0.339 17 H C -0.768 174.648 175.328 0.147 0.000 1.004 17 H CA -0.156 56.003 56.048 0.185 0.000 1.257 17 H CB 1.827 31.684 29.762 0.159 0.000 1.552 17 H HN 0.456 nan 8.280 nan 0.000 0.522 18 Q N 1.224 121.092 119.800 0.114 0.000 3.224 18 Q HA 0.323 4.663 4.340 -0.000 0.000 0.357 18 Q C -0.875 175.197 176.000 0.120 0.000 0.848 18 Q CA -1.016 54.851 55.803 0.107 0.000 0.841 18 Q CB 1.999 30.773 28.738 0.059 0.000 1.776 18 Q HN 0.532 nan 8.270 nan 0.000 0.406 19 E N 0.569 120.810 120.200 0.069 0.000 2.145 19 E HA 0.299 4.649 4.350 -0.000 0.000 0.270 19 E C -1.574 174.996 176.600 -0.050 0.000 0.906 19 E CA -0.291 56.131 56.400 0.036 0.000 0.761 19 E CB 0.797 30.485 29.700 -0.019 0.000 1.116 19 E HN 0.381 nan 8.360 nan 0.000 0.408 20 H N 2.354 121.277 119.070 -0.244 0.000 2.511 20 H HA 0.189 4.745 4.556 -0.000 0.000 0.328 20 H C 0.023 175.007 175.328 -0.574 0.000 1.044 20 H CA -0.567 55.306 56.048 -0.292 0.000 1.212 20 H CB 1.333 31.026 29.762 -0.115 0.000 1.428 20 H HN 0.553 nan 8.280 nan 0.000 0.483 21 E N 2.056 122.071 120.200 -0.308 0.000 3.136 21 E HA 0.338 4.688 4.350 -0.000 0.000 0.271 21 E C -0.805 175.534 176.600 -0.436 0.000 1.454 21 E CA -0.369 55.824 56.400 -0.344 0.000 1.194 21 E CB 0.680 30.249 29.700 -0.218 0.000 1.175 21 E HN 0.312 nan 8.360 nan 0.000 0.726 22 V N 1.486 121.142 119.914 -0.429 0.000 2.559 22 V HA 0.254 4.374 4.120 -0.000 0.000 0.289 22 V C -1.026 174.753 176.094 -0.525 0.000 1.036 22 V CA -0.545 61.367 62.300 -0.646 0.000 0.887 22 V CB 1.403 32.678 31.823 -0.913 0.000 1.022 22 V HN 0.640 nan 8.190 nan 0.000 0.442 23 E N 3.875 123.881 120.200 -0.323 0.000 2.265 23 E HA 0.413 4.763 4.350 -0.000 0.000 0.262 23 E C -0.802 175.819 176.600 0.035 0.000 0.889 23 E CA -0.820 55.571 56.400 -0.015 0.000 0.789 23 E CB 1.537 31.210 29.700 -0.046 0.000 1.221 23 E HN 0.570 nan 8.360 nan 0.000 0.414 24 K N 3.026 123.568 120.400 0.238 0.000 2.363 24 K HA 0.111 4.431 4.320 -0.000 0.000 0.289 24 K C -0.256 176.358 176.600 0.023 0.000 1.063 24 K CA -0.310 56.043 56.287 0.110 0.000 0.967 24 K CB 0.801 33.359 32.500 0.097 0.000 0.987 24 K HN 0.365 nan 8.250 nan 0.000 0.473 25 V N 3.928 123.833 119.914 -0.015 0.000 2.890 25 V HA -0.217 3.903 4.120 -0.000 0.000 0.294 25 V C 1.526 177.614 176.094 -0.011 0.000 1.165 25 V CA 0.998 63.287 62.300 -0.018 0.000 1.302 25 V CB -0.424 31.385 31.823 -0.023 0.000 0.820 25 V HN 0.787 nan 8.190 nan 0.000 0.468 26 R N 2.754 123.250 120.500 -0.008 0.000 2.317 26 R HA 0.149 4.489 4.340 -0.000 0.000 0.208 26 R C 1.209 177.505 176.300 -0.007 0.000 0.914 26 R CA 0.668 56.763 56.100 -0.007 0.000 1.060 26 R CB 0.124 30.421 30.300 -0.006 0.000 1.015 26 R HN 0.991 nan 8.270 nan 0.000 0.498 27 S N -2.152 113.544 115.700 -0.007 0.000 3.144 27 S HA -0.224 4.246 4.470 -0.000 0.000 0.629 27 S C 0.315 174.914 174.600 -0.001 0.000 2.962 27 S CA 0.846 59.044 58.200 -0.004 0.000 3.700 27 S CB -1.095 62.102 63.200 -0.004 0.000 0.286 27 S HN 0.641 nan 8.310 nan 0.000 1.464 28 G N -0.535 108.265 108.800 0.001 0.000 2.660 28 G HA2 0.599 4.559 3.960 -0.000 0.000 0.290 28 G HA3 0.599 4.559 3.960 -0.000 0.000 0.290 28 G C -1.029 173.874 174.900 0.005 0.000 1.432 28 G CA -0.856 44.246 45.100 0.004 0.000 0.807 28 G HN 0.647 nan 8.290 nan 0.000 0.485 29 R N -0.524 119.979 120.500 0.006 0.000 2.697 29 R HA 0.344 4.684 4.340 -0.000 0.000 0.262 29 R C -0.183 176.124 176.300 0.012 0.000 1.255 29 R CA -0.572 55.533 56.100 0.008 0.000 1.136 29 R CB 0.281 30.585 30.300 0.007 0.000 1.169 29 R HN 0.314 nan 8.270 nan 0.000 0.594 30 Q N 1.552 121.360 119.800 0.013 0.000 2.377 30 Q HA 0.051 4.391 4.340 -0.000 0.000 0.249 30 Q C 0.910 176.923 176.000 0.021 0.000 1.005 30 Q CA 0.108 55.922 55.803 0.018 0.000 0.912 30 Q CB 1.508 30.256 28.738 0.017 0.000 1.223 30 Q HN 0.843 nan 8.270 nan 0.000 0.459 31 T N -0.290 114.280 114.554 0.026 0.000 2.624 31 T HA -0.295 4.055 4.350 -0.000 0.000 0.266 31 T C 1.410 176.126 174.700 0.027 0.000 1.050 31 T CA 1.820 63.937 62.100 0.028 0.000 1.163 31 T CB -0.244 68.645 68.868 0.036 0.000 0.861 31 T HN 0.865 nan 8.240 nan 0.000 0.443 32 G N 1.239 110.058 108.800 0.032 0.000 2.241 32 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 32 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 32 G C 0.519 175.441 174.900 0.037 0.000 0.998 32 G CA 0.307 45.425 45.100 0.030 0.000 0.621 32 G HN 0.624 nan 8.290 nan 0.000 0.519 33 M N 0.712 120.338 119.600 0.042 0.000 3.109 33 M HA 0.418 4.898 4.480 -0.000 0.000 0.274 33 M C 0.103 176.445 176.300 0.070 0.000 1.171 33 M CA -0.052 55.277 55.300 0.049 0.000 0.856 33 M CB 1.026 33.648 32.600 0.037 0.000 1.335 33 M HN 0.216 nan 8.290 nan 0.000 0.531 34 K N -0.819 119.634 120.400 0.089 0.000 2.346 34 K HA 0.264 4.584 4.320 -0.000 0.000 0.238 34 K C -0.072 176.651 176.600 0.205 0.000 1.039 34 K CA -0.667 55.700 56.287 0.133 0.000 0.861 34 K CB 1.585 34.152 32.500 0.113 0.000 1.278 34 K HN 0.259 nan 8.250 nan 0.000 0.460 35 W N 2.142 123.460 121.300 0.031 0.000 2.961 35 W HA 0.027 4.687 4.660 0.000 0.000 0.240 35 W C 0.715 177.271 176.519 0.062 0.000 1.305 35 W CA 0.296 57.664 57.345 0.039 0.000 1.465 35 W CB 0.003 29.484 29.460 0.035 0.000 1.135 35 W HN 0.598 nan 8.180 nan 0.000 0.688 36 I N -0.305 120.295 120.570 0.051 0.000 3.708 36 I HA 0.002 4.172 4.170 -0.000 0.000 0.302 36 I C 1.679 177.812 176.117 0.026 0.000 1.255 36 I CA 0.974 62.253 61.300 -0.035 0.000 1.362 36 I CB -0.106 37.888 38.000 -0.009 0.000 1.100 36 I HN -0.251 nan 8.210 nan 0.000 0.434 37 D N 0.455 120.881 120.400 0.042 0.000 2.317 37 D HA -0.019 4.621 4.640 -0.000 0.000 0.211 37 D C 1.955 178.262 176.300 0.013 0.000 0.966 37 D CA 0.597 54.617 54.000 0.034 0.000 0.876 37 D CB 0.283 41.108 40.800 0.041 0.000 0.927 37 D HN 0.410 nan 8.370 nan 0.000 0.519 38 R N 0.231 120.741 120.500 0.015 0.000 2.087 38 R HA 0.074 4.414 4.340 -0.000 0.000 0.216 38 R C 2.020 178.280 176.300 -0.067 0.000 1.114 38 R CA 0.169 56.271 56.100 0.002 0.000 1.002 38 R CB -0.148 30.193 30.300 0.069 0.000 0.903 38 R HN 0.049 nan 8.270 nan 0.000 0.445 39 Q N 1.315 121.047 119.800 -0.114 0.000 2.482 39 Q HA -0.023 4.317 4.340 -0.000 0.000 0.209 39 Q C 1.828 177.567 176.000 -0.435 0.000 0.961 39 Q CA 0.417 56.090 55.803 -0.216 0.000 0.945 39 Q CB 0.235 28.823 28.738 -0.250 0.000 1.012 39 Q HN 0.139 nan 8.270 nan 0.000 0.515 40 R N -0.171 120.159 120.500 -0.283 0.000 2.173 40 R HA -0.030 4.310 4.340 -0.000 0.000 0.208 40 R C 0.886 176.953 176.300 -0.387 0.000 1.035 40 R CA 1.003 56.880 56.100 -0.373 0.000 1.004 40 R CB 0.370 30.672 30.300 0.004 0.000 0.917 40 R HN 0.309 nan 8.270 nan 0.000 0.462 41 E N -0.727 119.323 120.200 -0.250 0.000 2.431 41 E HA 0.048 4.398 4.350 -0.000 0.000 0.200 41 E C 1.608 178.093 176.600 -0.193 0.000 0.995 41 E CA -0.010 56.282 56.400 -0.180 0.000 0.915 41 E CB 0.518 30.159 29.700 -0.098 0.000 0.930 41 E HN 0.216 nan 8.360 nan 0.000 0.496 42 R N 0.532 120.893 120.500 -0.233 0.000 2.223 42 R HA 0.099 4.439 4.340 -0.000 0.000 0.198 42 R C 0.589 176.747 176.300 -0.236 0.000 0.984 42 R CA 0.425 56.416 56.100 -0.182 0.000 1.018 42 R CB 0.145 30.371 30.300 -0.124 0.000 0.945 42 R HN -0.054 nan 8.270 nan 0.000 0.479 43 N N 0.337 118.775 118.700 -0.437 0.000 2.451 43 N HA 0.144 4.884 4.740 -0.000 0.000 0.264 43 N C -1.062 174.211 175.510 -0.395 0.000 1.167 43 N CA -0.049 52.728 53.050 -0.455 0.000 0.898 43 N CB 0.930 38.952 38.487 -0.775 0.000 1.176 43 N HN -0.035 nan 8.380 nan 0.000 0.507 44 S N -2.251 113.292 115.700 -0.262 0.000 3.359 44 S HA 0.911 5.381 4.470 -0.000 0.000 0.323 44 S C 0.732 175.274 174.600 -0.097 0.000 1.143 44 S CA -0.207 57.895 58.200 -0.163 0.000 0.989 44 S CB 1.404 64.502 63.200 -0.170 0.000 1.375 44 S HN 0.302 nan 8.310 nan 0.000 0.728 45 G N 0.661 109.419 108.800 -0.070 0.000 1.829 45 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.214 45 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.214 45 G C -1.317 173.564 174.900 -0.032 0.000 1.627 45 G CA -0.291 44.780 45.100 -0.048 0.000 1.390 45 G HN 0.678 nan 8.290 nan 0.000 0.458 46 I N 2.085 122.640 120.570 -0.025 0.000 2.439 46 I HA 0.604 4.774 4.170 -0.000 0.000 0.285 46 I C 0.788 176.898 176.117 -0.011 0.000 1.021 46 I CA 0.304 61.595 61.300 -0.016 0.000 1.091 46 I CB 1.175 39.167 38.000 -0.013 0.000 1.242 46 I HN 1.788 nan 8.210 nan 0.000 0.439 47 G N 5.669 114.465 108.800 -0.007 0.000 2.436 47 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.205 47 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.205 47 G C -1.126 173.776 174.900 0.004 0.000 1.188 47 G CA -0.359 44.740 45.100 -0.001 0.000 1.267 47 G HN 0.582 nan 8.290 nan 0.000 0.536 48 N N 0.112 118.818 118.700 0.010 0.000 2.619 48 N HA 0.673 5.413 4.740 -0.000 0.000 0.294 48 N C -0.126 175.405 175.510 0.035 0.000 1.279 48 N CA 0.026 53.089 53.050 0.022 0.000 0.867 48 N CB 1.818 40.318 38.487 0.022 0.000 1.329 48 N HN 0.365 nan 8.380 nan 0.000 0.557 49 D N -1.268 119.174 120.400 0.069 0.000 2.335 49 D HA 0.216 4.856 4.640 -0.000 0.000 0.284 49 D C 0.938 177.342 176.300 0.173 0.000 1.096 49 D CA 0.773 54.853 54.000 0.134 0.000 0.844 49 D CB 0.917 41.836 40.800 0.198 0.000 1.454 49 D HN 0.670 nan 8.370 nan 0.000 0.526 50 G N 2.844 111.699 108.800 0.093 0.000 4.951 50 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.295 50 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.295 50 G C 1.151 176.045 174.900 -0.011 0.000 1.540 50 G CA 0.762 45.888 45.100 0.043 0.000 1.044 50 G HN 0.382 nan 8.290 nan 0.000 0.731 51 K N 0.633 120.984 120.400 -0.082 0.000 2.314 51 K HA 0.413 4.733 4.320 -0.000 0.000 0.198 51 K C 2.139 178.507 176.600 -0.386 0.000 1.045 51 K CA 1.500 57.614 56.287 -0.289 0.000 0.988 51 K CB -0.089 32.126 32.500 -0.475 0.000 0.783 51 K HN 0.460 nan 8.250 nan 0.000 0.484 52 F N 1.277 121.199 119.950 -0.046 0.000 2.619 52 F HA 0.149 4.676 4.527 -0.000 0.000 0.293 52 F C 2.295 178.075 175.800 -0.033 0.000 1.119 52 F CA 0.178 58.150 58.000 -0.045 0.000 1.445 52 F CB 0.302 39.271 39.000 -0.052 0.000 1.119 52 F HN 0.023 nan 8.300 nan 0.000 0.573 53 S N -0.232 115.548 115.700 0.133 0.000 2.605 53 S HA 0.092 4.562 4.470 -0.000 0.000 0.217 53 S C 0.693 175.308 174.600 0.026 0.000 0.958 53 S CA -0.285 57.958 58.200 0.070 0.000 0.919 53 S CB -0.343 62.894 63.200 0.061 0.000 0.780 53 S HN 0.162 nan 8.310 nan 0.000 0.507 54 K N 0.815 121.215 120.400 -0.000 0.000 2.109 54 K HA 0.534 4.854 4.320 -0.000 0.000 0.243 54 K C -0.345 176.243 176.600 -0.021 0.000 1.006 54 K CA -0.560 55.714 56.287 -0.023 0.000 0.917 54 K CB 1.337 33.804 32.500 -0.055 0.000 1.081 54 K HN 0.144 nan 8.250 nan 0.000 0.468 55 V N -0.950 118.950 119.914 -0.022 0.000 3.074 55 V HA 0.577 4.697 4.120 -0.000 0.000 0.314 55 V C -2.538 173.542 176.094 -0.024 0.000 1.117 55 V CA -2.019 60.270 62.300 -0.018 0.000 1.014 55 V CB 0.590 32.407 31.823 -0.010 0.000 1.057 55 V HN 0.754 nan 8.190 nan 0.000 0.438 56 P HA 0.436 nan 4.420 nan 0.000 0.268 56 P C 0.118 177.408 177.300 -0.018 0.000 1.208 56 P CA 0.523 63.610 63.100 -0.021 0.000 0.777 56 P CB 0.252 31.943 31.700 -0.015 0.000 0.875 57 G N 0.016 108.806 108.800 -0.018 0.000 2.461 57 G HA2 0.550 4.510 3.960 -0.000 0.000 0.329 57 G HA3 0.550 4.510 3.960 -0.000 0.000 0.329 57 G C 0.266 175.160 174.900 -0.010 0.000 1.170 57 G CA -0.394 44.697 45.100 -0.014 0.000 0.935 57 G HN 0.634 nan 8.290 nan 0.000 0.492 58 G N -0.987 107.809 108.800 -0.007 0.000 2.466 58 G HA2 0.428 4.388 3.960 -0.000 0.000 0.279 58 G HA3 0.428 4.388 3.960 -0.000 0.000 0.279 58 G C -0.563 174.335 174.900 -0.003 0.000 1.410 58 G CA -0.110 44.988 45.100 -0.005 0.000 1.065 58 G HN 0.524 nan 8.290 nan 0.000 0.547 59 D N -1.810 118.590 120.400 -0.000 0.000 2.579 59 D HA 0.388 5.028 4.640 -0.000 0.000 0.257 59 D C -0.452 175.851 176.300 0.005 0.000 1.176 59 D CA -0.681 53.320 54.000 0.002 0.000 0.914 59 D CB 2.114 42.916 40.800 0.002 0.000 1.431 59 D HN 0.066 nan 8.370 nan 0.000 0.454 60 K N 1.112 121.518 120.400 0.009 0.000 2.120 60 K HA 0.257 4.577 4.320 -0.000 0.000 0.245 60 K C -1.556 175.052 176.600 0.014 0.000 1.024 60 K CA -1.166 55.128 56.287 0.013 0.000 0.906 60 K CB 0.157 32.667 32.500 0.017 0.000 1.051 60 K HN 0.114 nan 8.250 nan 0.000 0.491 61 P HA 0.010 nan 4.420 nan 0.000 0.251 61 P C -0.819 176.493 177.300 0.021 0.000 1.251 61 P CA 0.514 63.624 63.100 0.016 0.000 0.763 61 P CB 0.362 32.071 31.700 0.015 0.000 1.067 62 T N -0.846 113.724 114.554 0.026 0.000 2.786 62 T HA 0.294 4.644 4.350 -0.000 0.000 0.316 62 T C -1.225 173.497 174.700 0.037 0.000 1.503 62 T CA -0.775 61.347 62.100 0.036 0.000 1.019 62 T CB 2.063 70.961 68.868 0.050 0.000 1.415 62 T HN -0.235 nan 8.240 nan 0.000 0.496 63 K N 2.027 122.453 120.400 0.043 0.000 2.413 63 K HA 0.417 4.737 4.320 -0.000 0.000 0.257 63 K C -0.432 176.196 176.600 0.046 0.000 0.946 63 K CA -0.708 55.599 56.287 0.033 0.000 0.823 63 K CB 2.199 34.709 32.500 0.018 0.000 1.109 63 K HN 0.475 nan 8.250 nan 0.000 0.427 64 K N 1.005 121.425 120.400 0.033 0.000 2.414 64 K HA 0.066 4.386 4.320 -0.000 0.000 0.272 64 K C 0.039 176.598 176.600 -0.068 0.000 0.993 64 K CA 0.425 56.723 56.287 0.018 0.000 0.964 64 K CB 0.304 32.806 32.500 0.002 0.000 0.925 64 K HN 0.341 nan 8.250 nan 0.000 0.487 65 T N 2.544 116.961 114.554 -0.227 0.000 2.776 65 T HA 0.002 4.352 4.350 -0.000 0.000 0.292 65 T C -0.373 174.113 174.700 -0.356 0.000 0.921 65 T CA -0.239 61.648 62.100 -0.354 0.000 1.038 65 T CB -0.019 68.409 68.868 -0.732 0.000 0.910 65 T HN 0.415 nan 8.240 nan 0.000 0.536 66 D N 4.001 124.294 120.400 -0.179 0.000 2.317 66 D HA 0.413 5.053 4.640 -0.000 0.000 0.252 66 D C -0.155 176.067 176.300 -0.130 0.000 1.174 66 D CA -0.194 53.727 54.000 -0.132 0.000 0.866 66 D CB 0.448 41.205 40.800 -0.071 0.000 1.127 66 D HN 0.358 nan 8.370 nan 0.000 0.467 67 L N 2.707 123.842 121.223 -0.147 0.000 2.171 67 L HA 0.654 4.994 4.340 -0.000 0.000 0.253 67 L C -0.203 176.580 176.870 -0.146 0.000 1.054 67 L CA -1.168 53.553 54.840 -0.197 0.000 0.927 67 L CB 1.525 43.325 42.059 -0.432 0.000 1.513 67 L HN 0.235 nan 8.230 nan 0.000 0.471 68 K N 0.426 120.673 120.400 -0.254 0.000 2.616 68 K HA 0.327 4.647 4.320 -0.000 0.000 0.255 68 K C -2.017 174.431 176.600 -0.253 0.000 0.995 68 K CA -0.531 55.671 56.287 -0.142 0.000 0.860 68 K CB 1.727 34.175 32.500 -0.086 0.000 1.264 68 K HN 0.256 nan 8.250 nan 0.000 0.451 69 Y N 2.601 122.744 120.300 -0.262 0.000 2.650 69 Y HA 0.215 4.765 4.550 -0.000 0.000 0.343 69 Y C 0.637 176.494 175.900 -0.072 0.000 1.078 69 Y CA -0.807 57.194 58.100 -0.166 0.000 1.356 69 Y CB 0.223 38.588 38.460 -0.158 0.000 1.204 69 Y HN 0.145 nan 8.280 nan 0.000 0.508 70 R N 1.075 121.555 120.500 -0.033 0.000 2.641 70 R HA 0.230 4.570 4.340 -0.000 0.000 0.269 70 R C -0.006 176.181 176.300 -0.188 0.000 1.074 70 R CA -0.312 55.743 56.100 -0.075 0.000 1.133 70 R CB 1.084 31.326 30.300 -0.096 0.000 1.029 70 R HN 0.684 nan 8.270 nan 0.000 0.488 71 C N 0.529 119.692 119.300 -0.229 0.000 2.401 71 C HA 0.642 5.102 4.460 -0.000 0.000 0.356 71 C C 1.970 176.827 174.990 -0.221 0.000 1.192 71 C CA -0.097 58.697 59.018 -0.373 0.000 2.028 71 C CB 0.965 28.490 27.740 -0.360 0.000 2.344 71 C HN 0.903 nan 8.230 nan 0.000 0.525 72 G N 0.666 109.344 108.800 -0.203 0.000 2.654 72 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.215 72 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.215 72 G C 1.293 176.139 174.900 -0.089 0.000 1.310 72 G CA 0.984 46.013 45.100 -0.120 0.000 0.866 72 G HN 0.904 nan 8.290 nan 0.000 0.558 73 E N -0.641 119.516 120.200 -0.072 0.000 2.085 73 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 73 E C 2.417 178.979 176.600 -0.063 0.000 0.994 73 E CA 1.200 57.569 56.400 -0.053 0.000 0.801 73 E CB -0.331 29.349 29.700 -0.034 0.000 0.743 73 E HN 0.352 nan 8.360 nan 0.000 0.453 74 C N -1.125 118.126 119.300 -0.083 0.000 3.617 74 C HA 0.045 4.505 4.460 -0.000 0.000 0.295 74 C C 2.167 177.104 174.990 -0.088 0.000 1.224 74 C CA 1.874 60.837 59.018 -0.092 0.000 1.817 74 C CB -0.900 26.771 27.740 -0.116 0.000 2.043 74 C HN 0.788 nan 8.230 nan 0.000 0.427 75 G N -0.206 108.535 108.800 -0.098 0.000 2.367 75 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.181 75 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.181 75 G C 0.086 174.944 174.900 -0.070 0.000 1.000 75 G CA 0.207 45.259 45.100 -0.080 0.000 0.693 75 G HN 0.635 nan 8.290 nan 0.000 0.480 76 K N 0.207 120.562 120.400 -0.074 0.000 2.416 76 K HA 0.908 5.228 4.320 -0.000 0.000 0.244 76 K C 0.078 176.687 176.600 0.015 0.000 1.044 76 K CA -0.100 56.161 56.287 -0.043 0.000 0.972 76 K CB 1.859 34.311 32.500 -0.080 0.000 1.286 76 K HN 0.686 nan 8.250 nan 0.000 0.500 77 A N 0.267 123.137 122.820 0.083 0.000 2.602 77 A HA 0.540 4.860 4.320 -0.000 0.000 0.290 77 A C -1.384 176.365 177.584 0.275 0.000 1.114 77 A CA -0.806 51.342 52.037 0.185 0.000 0.683 77 A CB 0.982 20.021 19.000 0.065 0.000 1.281 77 A HN 0.889 nan 8.150 nan 0.000 0.416 78 H N -0.967 118.206 119.070 0.170 0.000 3.379 78 H HA 0.868 5.424 4.556 0.000 0.000 0.298 78 H C -1.444 173.964 175.328 0.133 0.000 1.672 78 H CA -1.371 54.753 56.048 0.126 0.000 1.446 78 H CB 0.688 30.483 29.762 0.056 0.000 1.710 78 H HN 0.564 nan 8.280 nan 0.000 0.791 79 L N 0.887 122.168 121.223 0.096 0.000 2.470 79 L HA 0.541 4.881 4.340 -0.000 0.000 0.268 79 L C -0.131 176.769 176.870 0.049 0.000 0.964 79 L CA -0.572 54.294 54.840 0.044 0.000 0.839 79 L CB 2.612 44.703 42.059 0.053 0.000 1.276 79 L HN 0.473 nan 8.230 nan 0.000 0.403 80 R N 0.769 121.292 120.500 0.037 0.000 2.981 80 R HA 0.579 4.918 4.340 -0.000 0.000 0.228 80 R C -0.668 175.652 176.300 0.033 0.000 1.421 80 R CA -0.997 55.108 56.100 0.009 0.000 1.073 80 R CB 1.316 31.559 30.300 -0.094 0.000 1.568 80 R HN 0.523 nan 8.270 nan 0.000 0.514 81 E N -0.495 119.720 120.200 0.025 0.000 2.342 81 E HA 0.328 4.678 4.350 -0.000 0.000 0.257 81 E C -0.215 176.369 176.600 -0.026 0.000 1.150 81 E CA -0.549 55.861 56.400 0.016 0.000 0.926 81 E CB 0.998 30.720 29.700 0.037 0.000 1.074 81 E HN 0.593 nan 8.360 nan 0.000 0.449 82 G N 0.282 109.049 108.800 -0.055 0.000 2.473 82 G HA2 0.480 4.440 3.960 -0.000 0.000 0.321 82 G HA3 0.480 4.440 3.960 -0.000 0.000 0.321 82 G C -1.692 173.189 174.900 -0.033 0.000 1.200 82 G CA -0.868 44.122 45.100 -0.185 0.000 0.963 82 G HN 0.492 nan 8.290 nan 0.000 0.483 83 W N -0.029 121.308 121.300 0.062 0.000 2.573 83 W HA 0.673 5.333 4.660 -0.000 0.000 0.326 83 W C 0.030 176.573 176.519 0.040 0.000 1.049 83 W CA -2.154 55.220 57.345 0.047 0.000 1.220 83 W CB 0.840 30.329 29.460 0.049 0.000 1.373 83 W HN 0.336 nan 8.180 nan 0.000 0.507 84 R N 2.931 123.610 120.500 0.298 0.000 2.630 84 R HA 0.376 4.716 4.340 -0.000 0.000 0.286 84 R C -0.221 176.217 176.300 0.229 0.000 1.391 84 R CA 0.214 56.433 56.100 0.198 0.000 1.027 84 R CB -0.488 29.885 30.300 0.122 0.000 1.099 84 R HN 0.564 nan 8.270 nan 0.000 0.525 85 A N 1.210 124.199 122.820 0.282 0.000 2.330 85 A HA 0.481 4.801 4.320 -0.000 0.000 0.313 85 A C 1.206 178.875 177.584 0.142 0.000 1.124 85 A CA -0.632 51.550 52.037 0.242 0.000 0.774 85 A CB 1.603 20.855 19.000 0.421 0.000 1.198 85 A HN 0.678 nan 8.150 nan 0.000 0.465 86 G N 1.194 110.048 108.800 0.089 0.000 2.450 86 G HA2 0.042 4.002 3.960 -0.000 0.000 0.220 86 G HA3 0.042 4.002 3.960 -0.000 0.000 0.220 86 G C 0.888 175.818 174.900 0.049 0.000 1.130 86 G CA 0.886 46.019 45.100 0.055 0.000 0.760 86 G HN 0.757 nan 8.290 nan 0.000 0.557 87 R N -2.907 117.632 120.500 0.065 0.000 3.006 87 R HA 0.723 5.063 4.340 -0.000 0.000 0.261 87 R C -2.120 174.234 176.300 0.090 0.000 1.113 87 R CA -0.842 55.286 56.100 0.046 0.000 0.973 87 R CB 0.939 31.248 30.300 0.016 0.000 1.341 87 R HN 0.117 nan 8.270 nan 0.000 0.437 88 L N 0.632 121.881 121.223 0.043 0.000 2.765 88 L HA 0.237 4.577 4.340 -0.000 0.000 0.254 88 L C -1.912 174.938 176.870 -0.034 0.000 0.939 88 L CA -0.056 54.840 54.840 0.093 0.000 0.949 88 L CB 2.283 44.481 42.059 0.232 0.000 1.521 88 L HN 0.609 nan 8.230 nan 0.000 0.434 89 E N 4.490 124.728 120.200 0.064 0.000 2.220 89 E HA 0.358 4.708 4.350 -0.000 0.000 0.256 89 E C -1.087 175.664 176.600 0.253 0.000 0.881 89 E CA -0.296 56.126 56.400 0.038 0.000 0.766 89 E CB 1.185 30.913 29.700 0.046 0.000 1.187 89 E HN 0.392 nan 8.360 nan 0.000 0.419 90 F N 2.949 122.940 119.950 0.068 0.000 2.662 90 F HA 0.038 4.565 4.527 0.000 0.000 0.365 90 F C 0.728 176.561 175.800 0.056 0.000 1.222 90 F CA -0.697 57.346 58.000 0.072 0.000 1.315 90 F CB -0.145 38.884 39.000 0.047 0.000 1.711 90 F HN 0.290 nan 8.300 nan 0.000 0.651 91 Q N 3.342 123.284 119.800 0.236 0.000 3.113 91 Q HA -0.148 4.192 4.340 -0.000 0.000 0.355 91 Q C 0.205 176.277 176.000 0.120 0.000 1.078 91 Q CA 0.840 56.728 55.803 0.142 0.000 1.197 91 Q CB -0.099 28.708 28.738 0.116 0.000 0.954 91 Q HN 0.611 nan 8.270 nan 0.000 0.415 92 E N 0.000 120.257 120.200 0.095 0.000 2.725 92 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 92 E CA 0.000 56.443 56.400 0.072 0.000 0.976 92 E CB 0.000 29.734 29.700 0.057 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440