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 3cuq_1_D DATA FIRST_RESID 5 DATA SEQUENCE FEWPWQYRFP PFFTLQPNVD TRQKQLAAWC SLVLSFCRLH KQSSMTVMEA DATA SEQUENCE QESPLFNNVK LQRKLPVESI QIVLEELRKK GNLEWLDKSK SSFLIMW 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.626 175.800 -0.290 0.000 0.967 5 F CA 0.000 57.887 58.000 -0.188 0.000 1.383 5 F CB 0.000 38.944 39.000 -0.093 0.000 1.145 6 E N 1.600 121.506 120.200 -0.490 0.000 2.344 6 E HA 0.046 4.396 4.350 -0.000 0.000 0.270 6 E C -1.166 175.296 176.600 -0.230 0.000 1.021 6 E CA -0.066 56.061 56.400 -0.454 0.000 0.887 6 E CB 0.141 29.515 29.700 -0.543 0.000 0.997 6 E HN 0.371 nan 8.360 nan 0.000 0.429 7 W N 3.993 125.240 121.300 -0.089 0.000 2.295 7 W HA 0.090 4.750 4.660 -0.000 0.000 0.335 7 W C -1.512 174.975 176.519 -0.053 0.000 1.351 7 W CA -1.023 56.264 57.345 -0.096 0.000 1.273 7 W CB -0.284 29.134 29.460 -0.070 0.000 1.214 7 W HN 0.321 nan 8.180 nan 0.000 0.563 8 P HA -0.019 nan 4.420 nan 0.000 0.279 8 P C 0.941 178.205 177.300 -0.059 0.000 1.252 8 P CA -0.569 62.523 63.100 -0.014 0.000 0.811 8 P CB 0.397 31.969 31.700 -0.212 0.000 1.035 9 W N 1.575 122.841 121.300 -0.057 0.000 2.313 9 W HA -0.233 4.427 4.660 -0.000 0.000 0.293 9 W C 0.719 177.162 176.519 -0.127 0.000 1.216 9 W CA 1.003 58.304 57.345 -0.073 0.000 1.223 9 W CB -1.583 27.805 29.460 -0.119 0.000 1.138 9 W HN 0.341 nan 8.180 nan 0.000 0.535 10 Q N 0.287 119.312 119.800 -1.291 0.000 2.084 10 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 10 Q C 2.121 177.670 176.000 -0.752 0.000 0.978 10 Q CA 2.265 57.167 55.803 -1.502 0.000 0.844 10 Q CB -1.090 26.090 28.738 -2.597 0.000 0.898 10 Q HN 0.407 nan 8.270 nan 0.000 0.426 11 Y N 0.551 120.528 120.300 -0.538 0.000 2.483 11 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 11 Y C 1.129 177.133 175.900 0.173 0.000 1.143 11 Y CA 1.144 59.234 58.100 -0.017 0.000 1.289 11 Y CB 0.214 38.727 38.460 0.089 0.000 0.983 11 Y HN -0.092 nan 8.280 nan 0.000 0.556 12 R N -1.329 119.251 120.500 0.132 0.000 2.362 12 R HA 0.086 4.426 4.340 -0.000 0.000 0.227 12 R C -0.770 175.676 176.300 0.244 0.000 0.905 12 R CA -0.192 55.988 56.100 0.134 0.000 1.067 12 R CB 0.145 30.539 30.300 0.157 0.000 1.078 12 R HN 0.092 nan 8.270 nan 0.000 0.516 13 F N 1.611 121.612 119.950 0.086 0.000 2.332 13 F HA 0.368 4.895 4.527 -0.000 0.000 0.368 13 F C -1.945 174.000 175.800 0.242 0.000 1.110 13 F CA -3.563 54.517 58.000 0.133 0.000 1.087 13 F CB 1.484 40.536 39.000 0.087 0.000 1.235 13 F HN -0.155 nan 8.300 nan 0.000 0.470 14 P HA -0.166 nan 4.420 nan 0.000 0.216 14 P C -1.495 175.786 177.300 -0.031 0.000 1.154 14 P CA 1.698 64.766 63.100 -0.054 0.000 0.865 14 P CB -0.752 30.856 31.700 -0.153 0.000 0.789 15 P HA -0.102 nan 4.420 nan 0.000 0.228 15 P C 1.140 178.510 177.300 0.117 0.000 1.151 15 P CA 0.648 63.653 63.100 -0.158 0.000 0.770 15 P CB -0.612 30.906 31.700 -0.304 0.000 0.786 16 F N -0.761 119.179 119.950 -0.016 0.000 2.502 16 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 16 F C 1.138 176.908 175.800 -0.049 0.000 1.111 16 F CA 0.919 58.861 58.000 -0.097 0.000 1.445 16 F CB -0.421 38.366 39.000 -0.355 0.000 1.081 16 F HN -0.174 nan 8.300 nan 0.000 0.558 17 F N -0.468 119.557 119.950 0.124 0.000 2.693 17 F HA 0.227 4.754 4.527 -0.000 0.000 0.303 17 F C 0.525 176.325 175.800 -0.000 0.000 1.097 17 F CA -0.008 58.040 58.000 0.080 0.000 1.330 17 F CB -0.522 38.517 39.000 0.065 0.000 1.067 17 F HN -0.359 nan 8.300 nan 0.000 0.565 18 T N 1.864 116.501 114.554 0.138 0.000 2.779 18 T HA 0.346 4.696 4.350 -0.000 0.000 0.280 18 T C -0.483 174.245 174.700 0.047 0.000 0.987 18 T CA -0.569 61.567 62.100 0.060 0.000 0.966 18 T CB 1.743 70.638 68.868 0.045 0.000 0.933 18 T HN -0.142 nan 8.240 nan 0.000 0.442 19 L N 4.493 125.719 121.223 0.005 0.000 2.615 19 L HA 0.061 4.401 4.340 -0.000 0.000 0.271 19 L C 0.406 177.298 176.870 0.035 0.000 1.183 19 L CA 0.431 55.276 54.840 0.008 0.000 0.933 19 L CB 0.115 42.156 42.059 -0.031 0.000 1.199 19 L HN 0.505 nan 8.230 nan 0.000 0.487 20 Q N 7.732 127.572 119.800 0.067 0.000 2.313 20 Q HA 0.163 4.503 4.340 -0.000 0.000 0.266 20 Q C -1.548 174.482 176.000 0.050 0.000 0.989 20 Q CA -1.575 54.270 55.803 0.071 0.000 0.890 20 Q CB 0.601 29.401 28.738 0.103 0.000 1.200 20 Q HN 0.487 nan 8.270 nan 0.000 0.396 21 P HA -0.087 nan 4.420 nan 0.000 0.236 21 P C 0.217 177.539 177.300 0.036 0.000 1.177 21 P CA 0.416 63.535 63.100 0.031 0.000 0.773 21 P CB 0.418 32.132 31.700 0.023 0.000 0.878 22 N N 1.074 119.802 118.700 0.047 0.000 2.430 22 N HA -0.007 4.733 4.740 -0.000 0.000 0.265 22 N C 1.087 176.627 175.510 0.050 0.000 1.100 22 N CA 0.034 53.112 53.050 0.047 0.000 0.961 22 N CB 1.558 40.078 38.487 0.055 0.000 1.075 22 N HN -0.264 nan 8.380 nan 0.000 0.478 23 V N 4.082 124.020 119.914 0.041 0.000 2.343 23 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 23 V C 1.378 177.500 176.094 0.047 0.000 1.051 23 V CA 1.932 64.255 62.300 0.040 0.000 1.036 23 V CB -0.367 31.474 31.823 0.030 0.000 0.654 23 V HN 0.649 nan 8.190 nan 0.000 0.451 24 D N -0.315 120.113 120.400 0.047 0.000 2.104 24 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 24 D C 2.272 178.612 176.300 0.067 0.000 0.994 24 D CA 2.135 56.166 54.000 0.051 0.000 0.830 24 D CB -0.549 40.279 40.800 0.046 0.000 0.959 24 D HN 0.479 nan 8.370 nan 0.000 0.452 25 T N 0.208 114.808 114.554 0.076 0.000 2.737 25 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 25 T C 1.969 176.736 174.700 0.111 0.000 1.038 25 T CA 1.121 63.282 62.100 0.101 0.000 1.144 25 T CB -0.044 68.890 68.868 0.111 0.000 0.866 25 T HN 0.062 nan 8.240 nan 0.000 0.434 26 R N 0.908 121.464 120.500 0.094 0.000 2.105 26 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 26 R C 2.493 178.853 176.300 0.099 0.000 1.135 26 R CA 1.505 57.661 56.100 0.094 0.000 0.967 26 R CB -0.154 30.185 30.300 0.066 0.000 0.861 26 R HN 0.486 nan 8.270 nan 0.000 0.442 27 Q N -0.078 119.772 119.800 0.083 0.000 1.975 27 Q HA -0.218 4.122 4.340 -0.000 0.000 0.205 27 Q C 2.113 178.171 176.000 0.096 0.000 0.990 27 Q CA 1.863 57.713 55.803 0.079 0.000 0.845 27 Q CB -0.141 28.634 28.738 0.061 0.000 0.913 27 Q HN 0.049 nan 8.270 nan 0.000 0.420 28 K N 0.911 121.368 120.400 0.096 0.000 2.089 28 K HA -0.256 4.063 4.320 -0.000 0.000 0.210 28 K C 1.946 178.623 176.600 0.128 0.000 1.048 28 K CA 1.733 58.081 56.287 0.103 0.000 0.926 28 K CB -0.220 32.344 32.500 0.106 0.000 0.714 28 K HN 0.218 nan 8.250 nan 0.000 0.448 29 Q N -0.022 119.877 119.800 0.165 0.000 1.967 29 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 29 Q C 2.071 178.240 176.000 0.281 0.000 0.985 29 Q CA 1.959 57.906 55.803 0.240 0.000 0.839 29 Q CB -0.267 28.616 28.738 0.242 0.000 0.906 29 Q HN 0.305 nan 8.270 nan 0.000 0.423 30 L N 0.588 121.949 121.223 0.232 0.000 2.021 30 L HA -0.304 4.036 4.340 -0.000 0.000 0.215 30 L C 2.593 179.592 176.870 0.215 0.000 1.074 30 L CA 1.530 56.502 54.840 0.219 0.000 0.760 30 L CB -0.676 41.457 42.059 0.123 0.000 0.889 30 L HN 0.396 nan 8.230 nan 0.000 0.433 31 A N -0.278 122.634 122.820 0.154 0.000 1.841 31 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 31 A C 2.529 180.189 177.584 0.126 0.000 1.199 31 A CA 2.025 54.133 52.037 0.117 0.000 0.621 31 A CB -1.120 17.928 19.000 0.081 0.000 0.835 31 A HN 0.418 nan 8.150 nan 0.000 0.445 32 A N -1.760 121.121 122.820 0.102 0.000 1.958 32 A HA -0.248 4.071 4.320 -0.000 0.000 0.221 32 A C 2.024 179.663 177.584 0.093 0.000 1.178 32 A CA 1.607 53.657 52.037 0.021 0.000 0.642 32 A CB -1.018 17.915 19.000 -0.112 0.000 0.816 32 A HN 0.784 nan 8.150 nan 0.000 0.453 33 W N -0.892 120.530 121.300 0.204 0.000 2.381 33 W HA -0.180 4.480 4.660 -0.000 0.000 0.301 33 W C 2.682 179.254 176.519 0.088 0.000 1.205 33 W CA 0.931 58.361 57.345 0.141 0.000 1.285 33 W CB -0.470 29.000 29.460 0.017 0.000 1.133 33 W HN 0.376 nan 8.180 nan 0.000 0.521 34 C N -1.447 118.038 119.300 0.308 0.000 2.436 34 C HA -0.198 4.262 4.460 -0.000 0.000 0.277 34 C C 2.927 177.992 174.990 0.125 0.000 1.241 34 C CA 1.608 60.733 59.018 0.178 0.000 1.721 34 C CB -1.437 26.372 27.740 0.115 0.000 2.043 34 C HN 0.363 nan 8.230 nan 0.000 0.472 35 S N 0.078 115.835 115.700 0.095 0.000 2.402 35 S HA -0.188 4.282 4.470 -0.000 0.000 0.233 35 S C 1.662 176.294 174.600 0.054 0.000 1.030 35 S CA 1.668 59.895 58.200 0.045 0.000 1.003 35 S CB -0.315 62.897 63.200 0.020 0.000 0.813 35 S HN 0.543 nan 8.310 nan 0.000 0.477 36 L N 0.498 121.778 121.223 0.096 0.000 2.145 36 L HA 0.233 4.573 4.340 -0.000 0.000 0.201 36 L C 2.340 179.294 176.870 0.140 0.000 1.075 36 L CA 1.340 56.238 54.840 0.096 0.000 0.773 36 L CB -0.701 41.410 42.059 0.086 0.000 0.936 36 L HN 0.199 nan 8.230 nan 0.000 0.451 37 V N 0.327 120.343 119.914 0.170 0.000 2.407 37 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 37 V C 2.439 178.631 176.094 0.164 0.000 1.055 37 V CA 2.137 64.519 62.300 0.137 0.000 1.049 37 V CB -0.342 31.540 31.823 0.098 0.000 0.662 37 V HN 0.624 nan 8.190 nan 0.000 0.455 38 L N -0.376 120.916 121.223 0.115 0.000 2.201 38 L HA -0.015 4.325 4.340 -0.000 0.000 0.212 38 L C 2.434 179.362 176.870 0.097 0.000 1.105 38 L CA 2.471 57.351 54.840 0.067 0.000 0.775 38 L CB -0.672 41.355 42.059 -0.054 0.000 0.913 38 L HN 0.323 nan 8.230 nan 0.000 0.440 39 S N -0.872 114.897 115.700 0.114 0.000 2.414 39 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 39 S C 1.813 176.533 174.600 0.200 0.000 1.022 39 S CA 0.652 58.936 58.200 0.140 0.000 0.958 39 S CB -0.581 62.673 63.200 0.090 0.000 0.797 39 S HN 0.603 nan 8.310 nan 0.000 0.493 40 F N 1.917 121.883 119.950 0.026 0.000 2.259 40 F HA 0.080 4.607 4.527 -0.000 0.000 0.298 40 F C 1.992 177.819 175.800 0.044 0.000 1.088 40 F CA 0.509 58.490 58.000 -0.030 0.000 1.358 40 F CB -0.538 38.419 39.000 -0.071 0.000 1.040 40 F HN 0.260 nan 8.300 nan 0.000 0.505 41 C N 0.854 120.247 119.300 0.156 0.000 2.503 41 C HA -0.019 4.441 4.460 -0.000 0.000 0.285 41 C C 2.685 177.627 174.990 -0.079 0.000 1.473 41 C CA 0.370 59.435 59.018 0.078 0.000 1.708 41 C CB -2.201 25.681 27.740 0.238 0.000 1.638 41 C HN 0.434 nan 8.230 nan 0.000 0.585 42 R N 0.218 120.656 120.500 -0.102 0.000 2.090 42 R HA 0.059 4.399 4.340 -0.000 0.000 0.219 42 R C 2.182 178.320 176.300 -0.270 0.000 1.100 42 R CA 0.642 56.617 56.100 -0.209 0.000 0.991 42 R CB -0.238 30.008 30.300 -0.091 0.000 0.893 42 R HN 0.529 nan 8.270 nan 0.000 0.443 43 L N 0.231 121.239 121.223 -0.360 0.000 1.976 43 L HA -0.202 4.137 4.340 -0.000 0.000 0.209 43 L C 2.388 179.044 176.870 -0.358 0.000 1.071 43 L CA 1.684 56.286 54.840 -0.398 0.000 0.746 43 L CB -0.463 41.245 42.059 -0.584 0.000 0.890 43 L HN 0.311 nan 8.230 nan 0.000 0.432 44 H N 0.003 118.778 119.070 -0.492 0.000 2.547 44 H HA -0.074 4.482 4.556 -0.000 0.000 0.272 44 H C 1.092 176.306 175.328 -0.190 0.000 0.989 44 H CA 1.009 56.892 56.048 -0.275 0.000 1.214 44 H CB 0.447 30.088 29.762 -0.201 0.000 1.389 44 H HN 0.358 nan 8.280 nan 0.000 0.577 45 K N -0.604 119.729 120.400 -0.112 0.000 6.035 45 K HA -0.279 4.041 4.320 -0.000 0.000 0.451 45 K C 0.533 177.084 176.600 -0.081 0.000 0.399 45 K CA 1.459 57.664 56.287 -0.137 0.000 1.899 45 K CB -1.138 31.277 32.500 -0.142 0.000 0.814 45 K HN 0.459 nan 8.250 nan 0.000 0.694 46 Q N 0.905 120.709 119.800 0.006 0.000 2.310 46 Q HA 0.061 4.401 4.340 -0.000 0.000 0.315 46 Q C -0.204 175.786 176.000 -0.016 0.000 1.081 46 Q CA 0.663 56.465 55.803 -0.001 0.000 0.981 46 Q CB 0.302 29.055 28.738 0.025 0.000 1.184 46 Q HN 0.145 nan 8.270 nan 0.000 0.389 47 S N 1.878 117.562 115.700 -0.027 0.000 2.112 47 S HA 0.436 4.905 4.470 -0.000 0.000 0.151 47 S C -1.193 173.383 174.600 -0.041 0.000 1.723 47 S CA -0.253 57.948 58.200 0.002 0.000 1.263 47 S CB 0.681 63.900 63.200 0.032 0.000 1.194 47 S HN 0.547 nan 8.310 nan 0.000 0.419 48 S N 2.266 117.900 115.700 -0.110 0.000 2.816 48 S HA 0.477 4.947 4.470 -0.000 0.000 0.282 48 S C -1.043 173.318 174.600 -0.398 0.000 0.867 48 S CA -0.420 57.613 58.200 -0.278 0.000 0.886 48 S CB 0.098 63.175 63.200 -0.204 0.000 1.115 48 S HN 0.708 nan 8.310 nan 0.000 0.485 49 M N 0.782 119.921 119.600 -0.767 0.000 2.529 49 M HA 0.576 5.055 4.480 -0.000 0.000 0.537 49 M C -0.876 174.961 176.300 -0.772 0.000 2.153 49 M CA -0.734 54.203 55.300 -0.605 0.000 0.678 49 M CB 0.733 33.128 32.600 -0.341 0.000 4.003 49 M HN 0.688 nan 8.290 nan 0.000 0.481 50 T N -0.771 113.587 114.554 -0.326 0.000 2.804 50 T HA 0.605 4.955 4.350 -0.000 0.000 0.290 50 T C 0.535 175.426 174.700 0.318 0.000 1.099 50 T CA -0.229 61.875 62.100 0.008 0.000 1.011 50 T CB 1.864 70.751 68.868 0.033 0.000 1.291 50 T HN 0.458 nan 8.240 nan 0.000 0.523 51 V N 2.706 122.798 119.914 0.298 0.000 2.233 51 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 51 V C 2.889 179.072 176.094 0.147 0.000 1.050 51 V CA 2.514 64.942 62.300 0.214 0.000 1.010 51 V CB -0.762 31.157 31.823 0.161 0.000 0.637 51 V HN 0.872 nan 8.190 nan 0.000 0.444 52 M N -0.048 119.619 119.600 0.112 0.000 2.279 52 M HA -0.171 4.309 4.480 -0.000 0.000 0.264 52 M C 1.921 178.274 176.300 0.088 0.000 1.062 52 M CA 2.056 57.405 55.300 0.081 0.000 1.099 52 M CB -1.419 31.218 32.600 0.061 0.000 1.394 52 M HN 0.385 nan 8.290 nan 0.000 0.426 53 E N 1.124 121.381 120.200 0.095 0.000 2.077 53 E HA -0.045 4.304 4.350 -0.000 0.000 0.193 53 E C 2.206 178.878 176.600 0.120 0.000 0.989 53 E CA 1.961 58.407 56.400 0.077 0.000 0.800 53 E CB -0.147 29.570 29.700 0.029 0.000 0.746 53 E HN 0.617 nan 8.360 nan 0.000 0.452 54 A N 0.162 123.102 122.820 0.199 0.000 1.929 54 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 54 A C 2.010 179.766 177.584 0.287 0.000 1.176 54 A CA 1.336 53.552 52.037 0.298 0.000 0.628 54 A CB -0.468 18.831 19.000 0.498 0.000 0.816 54 A HN 0.277 nan 8.150 nan 0.000 0.444 55 Q N -0.381 119.527 119.800 0.180 0.000 2.173 55 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 55 Q C 0.858 176.932 176.000 0.123 0.000 0.989 55 Q CA 1.529 57.402 55.803 0.116 0.000 0.872 55 Q CB -0.055 28.716 28.738 0.056 0.000 0.909 55 Q HN 0.515 nan 8.270 nan 0.000 0.420 56 E N 0.001 120.272 120.200 0.119 0.000 2.499 56 E HA 0.126 4.476 4.350 -0.000 0.000 0.199 56 E C -0.558 176.123 176.600 0.135 0.000 1.016 56 E CA -0.019 56.447 56.400 0.109 0.000 0.933 56 E CB 0.793 30.543 29.700 0.083 0.000 1.050 56 E HN 0.011 nan 8.360 nan 0.000 0.462 57 S N 1.161 116.960 115.700 0.164 0.000 2.508 57 S HA 0.284 4.754 4.470 -0.000 0.000 0.284 57 S C -1.856 172.850 174.600 0.177 0.000 1.192 57 S CA -1.683 56.617 58.200 0.166 0.000 1.070 57 S CB 1.360 64.638 63.200 0.130 0.000 1.004 57 S HN -0.205 nan 8.310 nan 0.000 0.493 58 P HA -0.118 nan 4.420 nan 0.000 0.220 58 P C 1.485 178.900 177.300 0.192 0.000 1.144 58 P CA 0.602 63.841 63.100 0.232 0.000 0.800 58 P CB -0.068 31.858 31.700 0.377 0.000 0.772 59 L N -3.782 117.361 121.223 -0.134 0.000 2.291 59 L HA 0.022 4.362 4.340 -0.000 0.000 0.214 59 L C 1.516 178.505 176.870 0.198 0.000 1.120 59 L CA 1.875 56.569 54.840 -0.244 0.000 0.799 59 L CB -2.105 39.476 42.059 -0.796 0.000 0.925 59 L HN 0.021 nan 8.230 nan 0.000 0.446 60 F N 0.009 120.145 119.950 0.310 0.000 2.728 60 F HA 0.287 4.814 4.527 -0.000 0.000 0.314 60 F C 0.714 176.701 175.800 0.311 0.000 1.094 60 F CA -0.524 57.661 58.000 0.309 0.000 1.217 60 F CB 0.613 39.656 39.000 0.071 0.000 1.056 60 F HN 0.220 nan 8.300 nan 0.000 0.577 61 N N 0.927 119.871 118.700 0.407 0.000 2.617 61 N HA 0.088 4.828 4.740 -0.000 0.000 0.263 61 N C -1.339 174.213 175.510 0.070 0.000 1.074 61 N CA -0.305 52.848 53.050 0.171 0.000 0.841 61 N CB 0.428 38.997 38.487 0.136 0.000 1.221 61 N HN -0.139 nan 8.380 nan 0.000 0.529 62 N N 3.563 122.153 118.700 -0.183 0.000 2.439 62 N HA 0.151 4.890 4.740 -0.000 0.000 0.249 62 N C 0.572 175.919 175.510 -0.271 0.000 1.003 62 N CA -0.287 52.568 53.050 -0.325 0.000 0.942 62 N CB 1.511 39.519 38.487 -0.798 0.000 1.115 62 N HN 0.255 nan 8.380 nan 0.000 0.505 63 V N 3.942 123.769 119.914 -0.144 0.000 2.599 63 V HA -0.019 4.101 4.120 -0.000 0.000 0.245 63 V C 2.124 178.153 176.094 -0.108 0.000 1.046 63 V CA 0.864 63.101 62.300 -0.105 0.000 1.065 63 V CB -0.198 31.600 31.823 -0.042 0.000 0.703 63 V HN 0.522 nan 8.190 nan 0.000 0.464 64 K N 0.104 120.440 120.400 -0.105 0.000 2.057 64 K HA 0.008 4.327 4.320 -0.000 0.000 0.206 64 K C 1.507 178.042 176.600 -0.108 0.000 1.050 64 K CA 0.912 57.149 56.287 -0.084 0.000 0.935 64 K CB -0.434 32.029 32.500 -0.062 0.000 0.715 64 K HN 0.287 nan 8.250 nan 0.000 0.439 65 L N 0.120 121.243 121.223 -0.167 0.000 2.557 65 L HA -0.069 4.271 4.340 -0.000 0.000 0.153 65 L C 0.556 177.310 176.870 -0.194 0.000 1.415 65 L CA 0.930 55.656 54.840 -0.189 0.000 2.707 65 L CB 0.046 41.936 42.059 -0.282 0.000 2.796 65 L HN 0.062 nan 8.230 nan 0.000 0.799 66 Q N -1.396 118.250 119.800 -0.257 0.000 2.814 66 Q HA 0.449 4.789 4.340 -0.000 0.000 0.322 66 Q C -1.424 174.372 176.000 -0.339 0.000 0.888 66 Q CA -0.495 55.167 55.803 -0.235 0.000 0.768 66 Q CB 1.198 29.844 28.738 -0.153 0.000 1.443 66 Q HN 0.511 nan 8.270 nan 0.000 0.497 67 R N -0.277 120.072 120.500 -0.252 0.000 1.466 67 R HA -0.181 4.159 4.340 -0.000 0.000 0.485 67 R C -1.525 174.562 176.300 -0.354 0.000 1.341 67 R CA 1.140 57.091 56.100 -0.248 0.000 1.448 67 R CB -1.537 28.654 30.300 -0.182 0.000 3.640 67 R HN 0.718 nan 8.270 nan 0.000 0.528 68 K N 1.676 121.979 120.400 -0.162 0.000 2.480 68 K HA 0.590 4.910 4.320 -0.000 0.000 0.258 68 K C -0.328 176.316 176.600 0.074 0.000 0.990 68 K CA -1.218 55.048 56.287 -0.034 0.000 0.857 68 K CB 1.747 34.242 32.500 -0.009 0.000 1.384 68 K HN 0.421 nan 8.250 nan 0.000 0.446 69 L N 3.300 124.595 121.223 0.120 0.000 2.456 69 L HA 0.178 4.517 4.340 -0.000 0.000 0.277 69 L C -1.934 174.794 176.870 -0.237 0.000 1.124 69 L CA -1.780 52.982 54.840 -0.130 0.000 0.880 69 L CB 0.490 42.229 42.059 -0.534 0.000 1.192 69 L HN 0.507 nan 8.230 nan 0.000 0.463 70 P HA -0.094 nan 4.420 nan 0.000 0.264 70 P C 1.126 178.295 177.300 -0.218 0.000 1.179 70 P CA -0.025 62.980 63.100 -0.158 0.000 0.763 70 P CB 0.830 32.460 31.700 -0.117 0.000 0.806 71 V N 3.178 122.993 119.914 -0.166 0.000 2.317 71 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 71 V C 2.407 178.407 176.094 -0.158 0.000 1.065 71 V CA 2.013 64.217 62.300 -0.160 0.000 1.049 71 V CB -0.959 30.812 31.823 -0.086 0.000 0.651 71 V HN 0.618 nan 8.190 nan 0.000 0.450 72 E N -0.358 119.766 120.200 -0.127 0.000 2.077 72 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 72 E C 2.392 178.905 176.600 -0.145 0.000 0.989 72 E CA 1.608 57.943 56.400 -0.109 0.000 0.800 72 E CB -0.256 29.394 29.700 -0.083 0.000 0.746 72 E HN 0.516 nan 8.360 nan 0.000 0.452 73 S N 0.630 116.215 115.700 -0.192 0.000 2.453 73 S HA -0.047 4.422 4.470 -0.000 0.000 0.231 73 S C 1.920 176.310 174.600 -0.350 0.000 1.005 73 S CA 0.333 58.387 58.200 -0.244 0.000 0.949 73 S CB -0.001 63.042 63.200 -0.261 0.000 0.774 73 S HN 0.206 nan 8.310 nan 0.000 0.510 74 I N 1.599 121.922 120.570 -0.413 0.000 2.286 74 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 74 I C 2.315 178.252 176.117 -0.301 0.000 1.115 74 I CA 1.180 62.168 61.300 -0.519 0.000 1.392 74 I CB -0.990 36.688 38.000 -0.537 0.000 1.065 74 I HN 0.335 nan 8.210 nan 0.000 0.418 75 Q N 0.185 119.877 119.800 -0.180 0.000 2.291 75 Q HA -0.088 4.252 4.340 -0.000 0.000 0.205 75 Q C 2.182 178.144 176.000 -0.063 0.000 0.970 75 Q CA 0.993 56.756 55.803 -0.066 0.000 0.876 75 Q CB 0.189 28.913 28.738 -0.024 0.000 0.935 75 Q HN 0.484 nan 8.270 nan 0.000 0.455 76 I N -0.570 119.932 120.570 -0.113 0.000 2.296 76 I HA -0.144 4.025 4.170 -0.000 0.000 0.242 76 I C 2.380 178.449 176.117 -0.080 0.000 1.087 76 I CA 0.610 61.859 61.300 -0.084 0.000 1.393 76 I CB -1.595 36.350 38.000 -0.091 0.000 1.093 76 I HN -0.021 nan 8.210 nan 0.000 0.421 77 V N 1.158 120.988 119.914 -0.141 0.000 2.568 77 V HA -0.230 3.890 4.120 -0.000 0.000 0.253 77 V C 2.459 178.512 176.094 -0.068 0.000 1.072 77 V CA 1.540 63.778 62.300 -0.105 0.000 1.084 77 V CB -0.216 31.489 31.823 -0.196 0.000 0.676 77 V HN 0.208 nan 8.190 nan 0.000 0.469 78 L N 0.220 121.378 121.223 -0.108 0.000 2.044 78 L HA -0.031 4.309 4.340 -0.000 0.000 0.205 78 L C 2.503 179.358 176.870 -0.024 0.000 1.075 78 L CA 2.267 57.031 54.840 -0.126 0.000 0.747 78 L CB -1.283 40.644 42.059 -0.220 0.000 0.903 78 L HN 0.458 nan 8.230 nan 0.000 0.435 79 E N 0.094 120.314 120.200 0.033 0.000 2.070 79 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 79 E C 2.015 178.643 176.600 0.047 0.000 1.004 79 E CA 1.613 58.056 56.400 0.073 0.000 0.805 79 E CB -0.077 29.652 29.700 0.050 0.000 0.744 79 E HN 0.430 nan 8.360 nan 0.000 0.451 80 E N -0.359 119.856 120.200 0.025 0.000 2.153 80 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 80 E C 1.956 178.573 176.600 0.029 0.000 0.988 80 E CA 0.650 57.067 56.400 0.029 0.000 0.811 80 E CB -0.214 29.504 29.700 0.031 0.000 0.746 80 E HN 0.251 nan 8.360 nan 0.000 0.466 81 L N 0.849 122.082 121.223 0.018 0.000 2.418 81 L HA 0.011 4.351 4.340 -0.000 0.000 0.218 81 L C 2.185 179.064 176.870 0.015 0.000 1.125 81 L CA 1.120 55.968 54.840 0.013 0.000 0.835 81 L CB -0.262 41.792 42.059 -0.009 0.000 0.953 81 L HN -0.070 nan 8.230 nan 0.000 0.454 82 R N 0.140 120.656 120.500 0.027 0.000 2.105 82 R HA -0.040 4.299 4.340 -0.000 0.000 0.214 82 R C 1.724 178.058 176.300 0.058 0.000 1.091 82 R CA 0.852 56.984 56.100 0.053 0.000 1.007 82 R CB 0.094 30.460 30.300 0.108 0.000 0.912 82 R HN 0.403 nan 8.270 nan 0.000 0.450 83 K N -0.012 120.420 120.400 0.053 0.000 2.522 83 K HA 0.009 4.329 4.320 -0.000 0.000 0.194 83 K C 1.180 177.799 176.600 0.033 0.000 1.026 83 K CA 0.697 57.011 56.287 0.044 0.000 1.119 83 K CB 0.353 32.877 32.500 0.041 0.000 0.856 83 K HN -0.058 nan 8.250 nan 0.000 0.513 84 K N 0.539 120.957 120.400 0.030 0.000 2.358 84 K HA 0.119 4.439 4.320 -0.000 0.000 0.200 84 K C 0.299 176.911 176.600 0.019 0.000 1.030 84 K CA 0.411 56.711 56.287 0.021 0.000 1.097 84 K CB 0.564 33.075 32.500 0.019 0.000 0.862 84 K HN 0.453 nan 8.250 nan 0.000 0.534 85 G N 1.000 109.816 108.800 0.027 0.000 2.632 85 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.224 85 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.224 85 G C -0.337 174.581 174.900 0.031 0.000 1.341 85 G CA -0.310 44.808 45.100 0.029 0.000 0.880 85 G HN 0.262 nan 8.290 nan 0.000 0.566 86 N N -1.929 116.792 118.700 0.035 0.000 2.741 86 N HA -0.158 4.582 4.740 -0.000 0.000 0.251 86 N C -0.163 175.381 175.510 0.057 0.000 1.112 86 N CA 1.969 55.046 53.050 0.046 0.000 0.750 86 N CB -1.069 37.436 38.487 0.030 0.000 1.119 86 N HN 1.544 nan 8.380 nan 0.000 0.561 87 L N -1.084 120.170 121.223 0.051 0.000 2.724 87 L HA 0.415 4.754 4.340 -0.000 0.000 0.258 87 L C -1.434 175.467 176.870 0.052 0.000 0.967 87 L CA -0.466 54.401 54.840 0.044 0.000 0.891 87 L CB 1.733 43.790 42.059 -0.004 0.000 1.456 87 L HN 0.026 nan 8.230 nan 0.000 0.416 88 E N 1.641 121.866 120.200 0.042 0.000 2.372 88 E HA 0.277 4.627 4.350 -0.000 0.000 0.279 88 E C -2.088 174.550 176.600 0.063 0.000 0.946 88 E CA -0.643 55.813 56.400 0.094 0.000 0.769 88 E CB 1.784 31.542 29.700 0.097 0.000 1.230 88 E HN 0.386 nan 8.360 nan 0.000 0.442 89 W N 3.301 124.658 121.300 0.096 0.000 2.322 89 W HA 0.165 4.825 4.660 -0.000 0.000 0.307 89 W C 0.814 177.376 176.519 0.072 0.000 1.220 89 W CA -0.396 57.011 57.345 0.104 0.000 1.210 89 W CB 0.468 29.974 29.460 0.076 0.000 1.223 89 W HN 0.466 nan 8.180 nan 0.000 0.511 90 L N 0.945 122.315 121.223 0.245 0.000 2.611 90 L HA 0.283 4.622 4.340 -0.000 0.000 0.229 90 L C -0.452 176.508 176.870 0.150 0.000 1.137 90 L CA 0.005 54.935 54.840 0.149 0.000 0.901 90 L CB -1.312 40.790 42.059 0.071 0.000 1.098 90 L HN 0.270 nan 8.230 nan 0.000 0.456 91 D N -3.025 117.503 120.400 0.213 0.000 2.736 91 D HA 0.268 4.908 4.640 -0.000 0.000 0.223 91 D C -0.031 176.343 176.300 0.124 0.000 1.231 91 D CA -0.813 53.275 54.000 0.147 0.000 0.818 91 D CB 1.071 41.944 40.800 0.122 0.000 1.587 91 D HN -0.130 nan 8.370 nan 0.000 0.463 92 K N -0.199 120.236 120.400 0.058 0.000 2.487 92 K HA 0.046 4.366 4.320 -0.000 0.000 0.192 92 K C 0.777 177.361 176.600 -0.027 0.000 1.027 92 K CA 0.410 56.700 56.287 0.004 0.000 1.054 92 K CB 0.101 32.602 32.500 0.002 0.000 0.824 92 K HN 0.529 nan 8.250 nan 0.000 0.510 93 S N 0.686 116.387 115.700 0.001 0.000 2.634 93 S HA 0.071 4.541 4.470 -0.000 0.000 0.221 93 S C 0.103 174.684 174.600 -0.032 0.000 0.952 93 S CA -0.372 57.820 58.200 -0.012 0.000 0.930 93 S CB -0.174 63.034 63.200 0.014 0.000 0.780 93 S HN 0.201 nan 8.310 nan 0.000 0.498 94 K N 1.594 121.944 120.400 -0.083 0.000 5.393 94 K HA -0.163 4.157 4.320 -0.000 0.000 0.381 94 K C -0.877 175.739 176.600 0.027 0.000 1.015 94 K CA 0.951 57.100 56.287 -0.231 0.000 1.190 94 K CB -1.901 30.405 32.500 -0.323 0.000 1.752 94 K HN 0.971 nan 8.250 nan 0.000 0.409 95 S N 0.979 116.899 115.700 0.366 0.000 2.709 95 S HA 0.577 5.047 4.470 -0.000 0.000 0.305 95 S C -0.965 173.929 174.600 0.490 0.000 0.974 95 S CA -0.537 57.962 58.200 0.497 0.000 0.837 95 S CB 1.155 64.493 63.200 0.229 0.000 1.032 95 S HN 1.236 nan 8.310 nan 0.000 0.461 96 S N 0.582 116.513 115.700 0.385 0.000 3.092 96 S HA 0.180 4.650 4.470 -0.000 0.000 0.857 96 S C -0.523 174.098 174.600 0.035 0.000 1.014 96 S CA 0.225 58.507 58.200 0.137 0.000 1.283 96 S CB -1.631 61.609 63.200 0.067 0.000 0.910 96 S HN 2.156 nan 8.310 nan 0.000 0.245 97 F N 0.136 119.914 119.950 -0.287 0.000 2.692 97 F HA 0.915 5.442 4.527 -0.000 0.000 0.320 97 F C -0.998 174.665 175.800 -0.228 0.000 1.123 97 F CA -1.633 56.099 58.000 -0.446 0.000 0.961 97 F CB 1.023 39.522 39.000 -0.835 0.000 1.383 97 F HN 0.509 nan 8.300 nan 0.000 0.483 98 L N 3.767 124.973 121.223 -0.029 0.000 2.366 98 L HA 0.539 4.879 4.340 -0.000 0.000 0.266 98 L C -1.514 175.419 176.870 0.105 0.000 1.010 98 L CA -0.710 54.112 54.840 -0.030 0.000 0.879 98 L CB 0.849 42.902 42.059 -0.010 0.000 1.228 98 L HN 0.747 nan 8.230 nan 0.000 0.439 99 I N 5.794 126.458 120.570 0.157 0.000 2.297 99 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 99 I C 0.527 176.727 176.117 0.139 0.000 1.033 99 I CA -0.133 61.290 61.300 0.204 0.000 1.253 99 I CB 1.425 39.636 38.000 0.351 0.000 1.396 99 I HN 0.830 nan 8.210 nan 0.000 0.476 100 M N 6.695 126.373 119.600 0.131 0.000 2.597 100 M HA 0.091 4.571 4.480 -0.000 0.000 0.226 100 M C -0.281 176.181 176.300 0.271 0.000 1.392 100 M CA 1.385 56.777 55.300 0.154 0.000 1.234 100 M CB 0.223 32.897 32.600 0.123 0.000 0.876 100 M HN 0.666 nan 8.290 nan 0.000 0.622 101 W N 0.000 121.310 121.300 0.016 0.000 2.388 101 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 101 W CA 0.000 57.351 57.345 0.010 0.000 1.226 101 W CB 0.000 29.457 29.460 -0.005 0.000 1.126 101 W HN 0.000 nan 8.180 nan 0.000 0.535