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 2i8d_1_A DATA FIRST_RESID 2 DATA SEQUENCE GSLAEWYQRI PTPDDLTRVE SLFANXQAQF PQLKLEFKWN QPXFTDHGTF DATA SEQUENCE IXGFNPSKKH LAVAIEPQTX TRFIPQIDKA GYDHSQIIRF PWHKPLDEQL DATA SEQUENCE IHDLIAYTID QKKDATTFWQ R 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 175.000 174.900 0.166 0.000 0.946 2 G CA 0.000 45.220 45.100 0.200 0.000 0.502 3 S N -0.633 115.057 115.700 -0.017 0.000 2.689 3 S HA 0.622 5.091 4.470 -0.000 0.000 0.306 3 S C 1.025 175.189 174.600 -0.727 0.000 1.104 3 S CA -0.485 57.523 58.200 -0.320 0.000 0.973 3 S CB 1.806 64.909 63.200 -0.163 0.000 1.121 3 S HN 1.260 nan 8.310 nan 0.000 0.523 4 L N 1.610 122.196 121.223 -1.062 0.000 2.046 4 L HA 0.138 4.478 4.340 -0.000 0.000 0.208 4 L C 2.658 179.471 176.870 -0.095 0.000 1.077 4 L CA 2.479 56.797 54.840 -0.870 0.000 0.747 4 L CB -1.672 40.052 42.059 -0.559 0.000 0.896 4 L HN 0.968 nan 8.230 nan 0.000 0.432 5 A N -0.682 122.131 122.820 -0.011 0.000 1.917 5 A HA -0.266 4.053 4.320 -0.000 0.000 0.219 5 A C 2.156 179.831 177.584 0.152 0.000 1.182 5 A CA 2.081 54.198 52.037 0.133 0.000 0.633 5 A CB -0.631 18.394 19.000 0.041 0.000 0.819 5 A HN 0.642 nan 8.150 nan 0.000 0.448 6 E N -2.063 118.184 120.200 0.078 0.000 2.152 6 E HA -0.195 4.154 4.350 -0.000 0.000 0.192 6 E C 1.761 178.458 176.600 0.161 0.000 0.983 6 E CA 1.021 57.482 56.400 0.102 0.000 0.818 6 E CB -0.231 29.518 29.700 0.083 0.000 0.758 6 E HN 0.882 nan 8.360 nan 0.000 0.467 7 W N 0.654 121.955 121.300 0.002 0.000 2.358 7 W HA -0.232 4.428 4.660 -0.000 0.000 0.303 7 W C 1.547 178.074 176.519 0.014 0.000 1.208 7 W CA 1.359 58.727 57.345 0.039 0.000 1.274 7 W CB -0.275 29.254 29.460 0.116 0.000 1.138 7 W HN 0.022 nan 8.180 nan 0.000 0.515 8 Y N 0.812 121.283 120.300 0.286 0.000 2.274 8 Y HA -0.266 4.284 4.550 -0.000 0.000 0.290 8 Y C 2.436 178.276 175.900 -0.100 0.000 1.145 8 Y CA 1.956 60.102 58.100 0.078 0.000 1.203 8 Y CB -1.011 37.548 38.460 0.166 0.000 0.984 8 Y HN -0.007 nan 8.280 nan 0.000 0.533 9 Q N -0.211 119.649 119.800 0.100 0.000 2.436 9 Q HA -0.047 4.293 4.340 -0.000 0.000 0.209 9 Q C 1.692 177.653 176.000 -0.066 0.000 0.965 9 Q CA 0.895 56.707 55.803 0.016 0.000 0.910 9 Q CB -0.170 28.589 28.738 0.034 0.000 0.980 9 Q HN 0.416 nan 8.270 nan 0.000 0.491 10 R N -0.401 120.006 120.500 -0.154 0.000 2.299 10 R HA 0.168 4.507 4.340 -0.000 0.000 0.197 10 R C 0.037 176.184 176.300 -0.255 0.000 0.971 10 R CA 0.025 56.004 56.100 -0.201 0.000 1.030 10 R CB 0.074 30.227 30.300 -0.245 0.000 0.932 10 R HN 0.225 nan 8.270 nan 0.000 0.477 11 I N 2.761 123.163 120.570 -0.279 0.000 2.471 11 I HA 0.028 4.198 4.170 -0.000 0.000 0.286 11 I C -1.344 174.691 176.117 -0.137 0.000 1.079 11 I CA -1.823 59.332 61.300 -0.242 0.000 1.398 11 I CB 1.166 39.030 38.000 -0.226 0.000 1.403 11 I HN -0.188 nan 8.210 nan 0.000 0.530 12 P HA -0.092 nan 4.420 nan 0.000 0.215 12 P C 0.221 177.486 177.300 -0.058 0.000 1.153 12 P CA 1.168 64.220 63.100 -0.081 0.000 0.853 12 P CB 0.062 31.718 31.700 -0.073 0.000 0.788 13 T N -7.267 107.255 114.554 -0.054 0.000 2.906 13 T HA 0.440 4.790 4.350 -0.000 0.000 0.295 13 T C -2.435 172.242 174.700 -0.039 0.000 1.075 13 T CA -2.348 59.729 62.100 -0.039 0.000 1.005 13 T CB 1.814 70.665 68.868 -0.030 0.000 1.136 13 T HN -0.310 nan 8.240 nan 0.000 0.498 14 P HA -0.083 nan 4.420 nan 0.000 0.216 14 P C 0.901 178.182 177.300 -0.032 0.000 1.153 14 P CA 1.152 64.233 63.100 -0.032 0.000 0.858 14 P CB 0.006 31.690 31.700 -0.027 0.000 0.789 15 D N -0.975 119.409 120.400 -0.026 0.000 2.144 15 D HA -0.136 4.503 4.640 -0.000 0.000 0.199 15 D C 1.519 177.803 176.300 -0.026 0.000 0.984 15 D CA 1.058 55.045 54.000 -0.022 0.000 0.834 15 D CB -0.724 40.068 40.800 -0.013 0.000 0.955 15 D HN 0.163 nan 8.370 nan 0.000 0.465 16 D N 0.024 120.405 120.400 -0.032 0.000 2.117 16 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 16 D C 2.128 178.394 176.300 -0.057 0.000 0.982 16 D CA 0.278 54.253 54.000 -0.042 0.000 0.828 16 D CB -0.336 40.433 40.800 -0.052 0.000 0.967 16 D HN 0.148 nan 8.370 nan 0.000 0.464 17 L N 0.860 122.052 121.223 -0.053 0.000 2.046 17 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 17 L C 2.106 178.941 176.870 -0.059 0.000 1.077 17 L CA 1.698 56.511 54.840 -0.045 0.000 0.747 17 L CB -0.918 41.119 42.059 -0.037 0.000 0.896 17 L HN -0.063 nan 8.230 nan 0.000 0.432 18 T N -0.239 114.284 114.554 -0.053 0.000 2.720 18 T HA -0.253 4.096 4.350 -0.000 0.000 0.268 18 T C 1.944 176.612 174.700 -0.054 0.000 1.037 18 T CA 1.767 63.837 62.100 -0.049 0.000 1.144 18 T CB -0.295 68.553 68.868 -0.033 0.000 0.864 18 T HN 0.423 nan 8.240 nan 0.000 0.444 19 R N 0.719 121.188 120.500 -0.051 0.000 2.073 19 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 19 R C 2.276 178.510 176.300 -0.110 0.000 1.134 19 R CA 1.483 57.552 56.100 -0.051 0.000 0.952 19 R CB -0.618 29.665 30.300 -0.028 0.000 0.850 19 R HN 0.241 nan 8.270 nan 0.000 0.433 20 V N 1.525 121.336 119.914 -0.172 0.000 2.295 20 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 20 V C 2.148 177.924 176.094 -0.529 0.000 1.049 20 V CA 2.181 64.238 62.300 -0.406 0.000 1.024 20 V CB -0.557 31.060 31.823 -0.344 0.000 0.648 20 V HN 0.442 nan 8.190 nan 0.000 0.447 21 E N 0.206 120.263 120.200 -0.239 0.000 2.085 21 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 21 E C 2.420 178.999 176.600 -0.034 0.000 0.994 21 E CA 1.694 58.027 56.400 -0.111 0.000 0.801 21 E CB -0.233 29.420 29.700 -0.077 0.000 0.743 21 E HN 0.517 nan 8.360 nan 0.000 0.453 22 S N 0.851 116.526 115.700 -0.041 0.000 2.368 22 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 22 S C 1.889 176.520 174.600 0.052 0.000 1.029 22 S CA 0.606 58.813 58.200 0.012 0.000 0.988 22 S CB -0.203 62.999 63.200 0.004 0.000 0.838 22 S HN 0.131 nan 8.310 nan 0.000 0.462 23 L N 1.326 122.557 121.223 0.013 0.000 1.989 23 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 23 L C 1.894 178.933 176.870 0.282 0.000 1.071 23 L CA 1.886 56.785 54.840 0.100 0.000 0.749 23 L CB -0.940 41.134 42.059 0.025 0.000 0.890 23 L HN 0.169 nan 8.230 nan 0.000 0.431 24 F N 0.203 120.188 119.950 0.058 0.000 2.095 24 F HA -0.173 4.353 4.527 -0.000 0.000 0.298 24 F C 2.635 178.556 175.800 0.201 0.000 1.104 24 F CA 0.925 59.011 58.000 0.143 0.000 1.232 24 F CB -1.834 37.180 39.000 0.023 0.000 0.987 24 F HN 0.248 nan 8.300 nan 0.000 0.475 25 A N -0.075 122.932 122.820 0.311 0.000 1.877 25 A HA -0.158 4.161 4.320 -0.000 0.000 0.216 25 A C 1.518 179.191 177.584 0.148 0.000 1.186 25 A CA 1.117 53.269 52.037 0.192 0.000 0.620 25 A CB -0.922 18.150 19.000 0.121 0.000 0.822 25 A HN 0.300 nan 8.150 nan 0.000 0.443 29 A N 1.082 123.909 122.820 0.011 0.000 1.930 29 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 29 A C 1.787 179.307 177.584 -0.107 0.000 1.175 29 A CA 1.673 53.693 52.037 -0.028 0.000 0.627 29 A CB -0.272 18.720 19.000 -0.013 0.000 0.815 29 A HN 0.352 nan 8.150 nan 0.000 0.443 30 Q N -2.147 117.548 119.800 -0.175 0.000 2.311 30 Q HA 0.076 4.416 4.340 -0.000 0.000 0.203 30 Q C -0.697 174.834 176.000 -0.782 0.000 0.954 30 Q CA 0.543 56.060 55.803 -0.476 0.000 0.885 30 Q CB 0.181 28.583 28.738 -0.561 0.000 0.963 30 Q HN 0.674 nan 8.270 nan 0.000 0.471 31 F N -0.622 119.259 119.950 -0.115 0.000 2.769 31 F HA 0.306 4.833 4.527 -0.000 0.000 0.358 31 F C -2.074 173.646 175.800 -0.134 0.000 1.285 31 F CA -2.181 55.736 58.000 -0.138 0.000 1.199 31 F CB 1.452 40.325 39.000 -0.212 0.000 1.558 31 F HN -0.100 nan 8.300 nan 0.000 0.583 32 P HA -0.194 nan 4.420 nan 0.000 0.222 32 P C 1.583 178.895 177.300 0.019 0.000 1.147 32 P CA 1.113 64.217 63.100 0.007 0.000 0.790 32 P CB 0.187 31.883 31.700 -0.006 0.000 0.780 33 Q N -0.371 119.450 119.800 0.034 0.000 2.311 33 Q HA -0.039 4.301 4.340 -0.000 0.000 0.203 33 Q C 0.718 176.723 176.000 0.009 0.000 0.954 33 Q CA 0.569 56.391 55.803 0.032 0.000 0.885 33 Q CB -0.905 27.865 28.738 0.053 0.000 0.963 33 Q HN 0.285 nan 8.270 nan 0.000 0.471 34 L N 2.246 123.452 121.223 -0.028 0.000 2.456 34 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 34 L C 0.358 177.242 176.870 0.024 0.000 1.189 34 L CA 0.126 54.923 54.840 -0.073 0.000 0.846 34 L CB 0.372 42.252 42.059 -0.299 0.000 1.111 34 L HN 0.055 nan 8.230 nan 0.000 0.475 35 K N 3.121 123.561 120.400 0.067 0.000 2.206 35 K HA 0.383 4.703 4.320 -0.000 0.000 0.264 35 K C -1.073 175.622 176.600 0.158 0.000 0.967 35 K CA -0.846 55.494 56.287 0.087 0.000 0.844 35 K CB 1.373 33.892 32.500 0.032 0.000 1.099 35 K HN 0.303 nan 8.250 nan 0.000 0.441 36 L N 4.749 126.041 121.223 0.116 0.000 2.259 36 L HA 0.277 4.617 4.340 -0.000 0.000 0.288 36 L C -0.774 176.036 176.870 -0.100 0.000 1.051 36 L CA 0.432 55.231 54.840 -0.069 0.000 0.824 36 L CB 0.576 42.523 42.059 -0.187 0.000 1.206 36 L HN 0.666 nan 8.230 nan 0.000 0.429 37 E N 3.566 123.694 120.200 -0.121 0.000 2.232 37 E HA 0.325 4.675 4.350 -0.000 0.000 0.264 37 E C -1.510 175.040 176.600 -0.084 0.000 0.973 37 E CA -0.777 55.575 56.400 -0.080 0.000 0.849 37 E CB 2.250 31.901 29.700 -0.081 0.000 1.198 37 E HN 0.424 nan 8.360 nan 0.000 0.407 38 F N 1.760 121.586 119.950 -0.207 0.000 2.382 38 F HA 0.366 4.893 4.527 0.000 0.000 0.361 38 F C -0.846 174.821 175.800 -0.221 0.000 1.109 38 F CA -0.429 57.433 58.000 -0.230 0.000 1.031 38 F CB 0.592 39.472 39.000 -0.200 0.000 1.234 38 F HN 0.164 nan 8.300 nan 0.000 0.445 39 K N 5.323 125.355 120.400 -0.613 0.000 2.464 39 K HA 0.230 4.550 4.320 -0.000 0.000 0.253 39 K C -1.051 175.283 176.600 -0.444 0.000 0.933 39 K CA -0.844 55.083 56.287 -0.601 0.000 0.801 39 K CB 1.877 34.002 32.500 -0.625 0.000 1.271 39 K HN 0.593 nan 8.250 nan 0.000 0.430 40 W N 2.233 123.378 121.300 -0.258 0.000 6.554 40 W HA -0.270 4.390 4.660 -0.000 0.000 0.398 40 W C 0.267 176.615 176.519 -0.286 0.000 1.492 40 W CA 0.963 58.182 57.345 -0.210 0.000 1.078 40 W CB -1.871 27.485 29.460 -0.173 0.000 2.653 40 W HN 1.093 nan 8.180 nan 0.000 1.591 41 N N -0.403 118.104 118.700 -0.322 0.000 2.782 41 N HA -0.244 4.496 4.740 -0.000 0.000 0.251 41 N C 0.151 175.342 175.510 -0.532 0.000 1.101 41 N CA 2.206 55.058 53.050 -0.330 0.000 0.764 41 N CB -0.712 37.821 38.487 0.077 0.000 1.122 41 N HN 0.728 nan 8.380 nan 0.000 0.561 42 Q N -2.522 116.683 119.800 -0.992 0.000 2.418 42 Q HA 0.702 5.042 4.340 -0.000 0.000 0.282 42 Q C -3.207 172.228 176.000 -0.941 0.000 1.044 42 Q CA -1.885 53.447 55.803 -0.785 0.000 0.813 42 Q CB 2.472 31.091 28.738 -0.199 0.000 1.428 42 Q HN -0.082 nan 8.270 nan 0.000 0.402 46 T N -1.177 113.384 114.554 0.012 0.000 2.907 46 T HA 0.774 5.124 4.350 -0.000 0.000 0.292 46 T C -1.772 172.859 174.700 -0.115 0.000 1.043 46 T CA -0.622 61.429 62.100 -0.082 0.000 1.003 46 T CB 2.678 71.523 68.868 -0.038 0.000 1.084 46 T HN 0.456 nan 8.240 nan 0.000 0.483 47 D N 0.669 120.933 120.400 -0.228 0.000 2.788 47 D HA 0.299 4.938 4.640 -0.000 0.000 0.247 47 D C -0.068 175.879 176.300 -0.588 0.000 1.236 47 D CA -0.205 53.617 54.000 -0.297 0.000 0.898 47 D CB 0.440 41.054 40.800 -0.310 0.000 1.401 47 D HN 1.036 nan 8.370 nan 0.000 0.549 48 H N 2.127 121.196 119.070 -0.002 0.000 2.484 48 H HA -0.154 4.401 4.556 -0.000 0.000 0.321 48 H C 0.934 176.269 175.328 0.011 0.000 1.065 48 H CA 1.138 57.189 56.048 0.004 0.000 1.118 48 H CB -2.052 27.712 29.762 0.003 0.000 1.511 48 H HN 0.870 nan 8.280 nan 0.000 0.403 49 G N -0.899 107.883 108.800 -0.030 0.000 2.147 49 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 49 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 49 G C 0.357 175.250 174.900 -0.013 0.000 1.005 49 G CA 0.736 45.838 45.100 0.003 0.000 0.713 49 G HN 1.719 nan 8.290 nan 0.000 0.515 50 T N -2.314 112.169 114.554 -0.118 0.000 2.876 50 T HA 0.647 4.997 4.350 -0.000 0.000 0.289 50 T C -0.172 174.510 174.700 -0.029 0.000 1.014 50 T CA -0.869 61.191 62.100 -0.068 0.000 0.986 50 T CB 2.234 71.023 68.868 -0.130 0.000 1.021 50 T HN 1.126 nan 8.240 nan 0.000 0.458 51 F N 4.399 124.302 119.950 -0.079 0.000 2.538 51 F HA 0.484 5.011 4.527 -0.000 0.000 0.371 51 F C -0.345 175.396 175.800 -0.099 0.000 1.087 51 F CA -0.757 57.201 58.000 -0.071 0.000 1.250 51 F CB 0.137 39.102 39.000 -0.058 0.000 1.110 51 F HN 0.472 nan 8.300 nan 0.000 0.570 55 F N 0.267 120.247 119.950 0.051 0.000 2.581 55 F HA 0.679 5.206 4.527 0.000 0.000 0.311 55 F C -0.262 175.781 175.800 0.406 0.000 1.113 55 F CA -0.986 57.148 58.000 0.222 0.000 0.935 55 F CB 3.001 42.197 39.000 0.326 0.000 1.232 55 F HN 0.300 nan 8.300 nan 0.000 0.445 56 N N 2.437 121.491 118.700 0.591 0.000 2.406 56 N HA 0.394 5.133 4.740 -0.000 0.000 0.283 56 N C -3.164 172.500 175.510 0.257 0.000 1.074 56 N CA -1.522 51.842 53.050 0.525 0.000 0.916 56 N CB 3.634 42.318 38.487 0.328 0.000 1.639 56 N HN 0.140 nan 8.380 nan 0.000 0.485 57 P HA 0.331 nan 4.420 nan 0.000 0.284 57 P C -0.635 176.579 177.300 -0.144 0.000 1.258 57 P CA -0.228 62.798 63.100 -0.124 0.000 0.824 57 P CB 1.338 32.834 31.700 -0.341 0.000 1.038 58 S N -0.607 114.956 115.700 -0.228 0.000 2.732 58 S HA 0.647 5.117 4.470 -0.000 0.000 0.293 58 S C 1.396 175.846 174.600 -0.250 0.000 1.159 58 S CA -0.107 57.920 58.200 -0.288 0.000 0.847 58 S CB 0.595 63.468 63.200 -0.545 0.000 1.169 58 S HN 0.353 nan 8.310 nan 0.000 0.501 59 K N 0.486 120.769 120.400 -0.195 0.000 2.097 59 K HA 0.015 4.335 4.320 -0.000 0.000 0.206 59 K C 2.008 178.541 176.600 -0.112 0.000 1.049 59 K CA 2.007 58.220 56.287 -0.124 0.000 0.933 59 K CB -1.243 31.211 32.500 -0.077 0.000 0.717 59 K HN 0.514 nan 8.250 nan 0.000 0.442 60 K N -0.409 119.900 120.400 -0.151 0.000 2.360 60 K HA 0.134 4.454 4.320 -0.000 0.000 0.196 60 K C 0.281 176.903 176.600 0.037 0.000 1.049 60 K CA 0.491 56.758 56.287 -0.034 0.000 1.049 60 K CB 0.095 32.627 32.500 0.053 0.000 0.881 60 K HN 0.972 nan 8.250 nan 0.000 0.542 61 H N -2.517 116.563 119.070 0.017 0.000 3.014 61 H HA 0.472 5.028 4.556 -0.000 0.000 0.337 61 H C -1.596 173.747 175.328 0.025 0.000 1.320 61 H CA -1.166 54.899 56.048 0.028 0.000 1.128 61 H CB 0.708 30.494 29.762 0.040 0.000 1.862 61 H HN 0.020 nan 8.280 nan 0.000 0.536 62 L N 1.860 123.219 121.223 0.227 0.000 2.276 62 L HA 0.599 4.939 4.340 -0.000 0.000 0.286 62 L C -0.214 176.839 176.870 0.306 0.000 1.061 62 L CA -0.188 54.783 54.840 0.219 0.000 0.807 62 L CB 0.687 42.849 42.059 0.170 0.000 1.177 62 L HN 0.787 nan 8.230 nan 0.000 0.429 63 A N 5.632 128.651 122.820 0.333 0.000 2.252 63 A HA 0.628 4.948 4.320 -0.000 0.000 0.309 63 A C -0.763 176.917 177.584 0.161 0.000 1.285 63 A CA -0.507 51.670 52.037 0.234 0.000 0.900 63 A CB 0.447 19.592 19.000 0.243 0.000 1.157 63 A HN 0.526 nan 8.150 nan 0.000 0.536 64 V N 2.780 122.727 119.914 0.055 0.000 2.350 64 V HA 0.553 4.673 4.120 -0.000 0.000 0.276 64 V C 0.634 176.662 176.094 -0.109 0.000 1.028 64 V CA -0.256 62.010 62.300 -0.057 0.000 0.860 64 V CB 1.123 32.920 31.823 -0.044 0.000 0.990 64 V HN 1.042 nan 8.190 nan 0.000 0.453 65 A N 7.404 130.131 122.820 -0.154 0.000 2.274 65 A HA 0.890 5.210 4.320 -0.000 0.000 0.309 65 A C -0.358 177.230 177.584 0.007 0.000 1.226 65 A CA -0.422 51.588 52.037 -0.046 0.000 0.853 65 A CB 0.356 19.362 19.000 0.010 0.000 1.146 65 A HN 0.949 nan 8.150 nan 0.000 0.518 66 I N -1.318 119.266 120.570 0.023 0.000 3.042 66 I HA 0.631 4.801 4.170 -0.000 0.000 0.310 66 I C -0.362 175.808 176.117 0.088 0.000 1.117 66 I CA -1.092 60.235 61.300 0.045 0.000 1.003 66 I CB 1.652 39.596 38.000 -0.093 0.000 1.228 66 I HN 0.388 nan 8.210 nan 0.000 0.443 67 E N 2.487 122.755 120.200 0.113 0.000 2.392 67 E HA 0.204 4.554 4.350 -0.000 0.000 0.259 67 E C -1.850 174.752 176.600 0.004 0.000 1.108 67 E CA -1.460 54.976 56.400 0.060 0.000 0.916 67 E CB 0.812 30.566 29.700 0.089 0.000 0.989 67 E HN 0.465 nan 8.360 nan 0.000 0.432 68 P HA -0.189 nan 4.420 nan 0.000 0.215 68 P C 1.356 178.658 177.300 0.004 0.000 1.153 68 P CA 1.425 64.513 63.100 -0.019 0.000 0.853 68 P CB 0.242 31.921 31.700 -0.034 0.000 0.788 69 Q N -0.614 119.194 119.800 0.013 0.000 2.119 69 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 69 Q C 0.456 176.495 176.000 0.065 0.000 0.972 69 Q CA 1.088 56.910 55.803 0.032 0.000 0.847 69 Q CB -0.449 28.306 28.738 0.030 0.000 0.903 69 Q HN 0.184 nan 8.270 nan 0.000 0.433 73 R N 0.991 121.538 120.500 0.079 0.000 2.120 73 R HA 0.238 4.578 4.340 -0.000 0.000 0.234 73 R C 1.033 177.303 176.300 -0.050 0.000 1.123 73 R CA 1.566 57.677 56.100 0.019 0.000 0.975 73 R CB -0.546 29.786 30.300 0.054 0.000 0.866 73 R HN 0.428 nan 8.270 nan 0.000 0.446 74 F N -0.780 119.141 119.950 -0.047 0.000 2.678 74 F HA 0.204 4.731 4.527 -0.000 0.000 0.305 74 F C 1.397 177.158 175.800 -0.065 0.000 1.090 74 F CA -0.414 57.561 58.000 -0.043 0.000 1.272 74 F CB 0.245 39.221 39.000 -0.039 0.000 1.060 74 F HN -0.098 nan 8.300 nan 0.000 0.576 75 I N 1.460 122.047 120.570 0.028 0.000 2.118 75 I HA -0.221 3.949 4.170 -0.000 0.000 0.241 75 I C -0.246 175.878 176.117 0.012 0.000 1.070 75 I CA 1.744 63.008 61.300 -0.060 0.000 1.327 75 I CB -2.333 35.620 38.000 -0.078 0.000 1.034 75 I HN 0.025 nan 8.210 nan 0.000 0.405 76 P HA -0.171 nan 4.420 nan 0.000 0.216 76 P C 1.672 178.997 177.300 0.043 0.000 1.153 76 P CA 1.512 64.625 63.100 0.022 0.000 0.858 76 P CB -0.012 31.682 31.700 -0.009 0.000 0.789 77 Q N -1.107 118.724 119.800 0.051 0.000 2.172 77 Q HA -0.009 4.331 4.340 -0.000 0.000 0.200 77 Q C 2.147 178.245 176.000 0.163 0.000 0.964 77 Q CA 1.055 56.919 55.803 0.102 0.000 0.855 77 Q CB -0.869 27.938 28.738 0.115 0.000 0.918 77 Q HN 0.272 nan 8.270 nan 0.000 0.444 78 I N 0.481 121.157 120.570 0.176 0.000 2.252 78 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 78 I C 1.275 177.498 176.117 0.176 0.000 1.102 78 I CA 1.042 62.460 61.300 0.197 0.000 1.385 78 I CB -0.184 37.893 38.000 0.128 0.000 1.064 78 I HN 0.141 nan 8.210 nan 0.000 0.414 79 D N 0.575 121.051 120.400 0.128 0.000 2.117 79 D HA -0.182 4.457 4.640 -0.000 0.000 0.197 79 D C 2.253 178.589 176.300 0.060 0.000 0.987 79 D CA 1.081 55.143 54.000 0.103 0.000 0.829 79 D CB -0.255 40.606 40.800 0.101 0.000 0.961 79 D HN 0.027 nan 8.370 nan 0.000 0.460 80 K N 0.599 121.036 120.400 0.061 0.000 2.097 80 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 80 K C 2.007 178.617 176.600 0.015 0.000 1.049 80 K CA 1.136 57.446 56.287 0.037 0.000 0.933 80 K CB -0.574 31.952 32.500 0.044 0.000 0.717 80 K HN 0.230 nan 8.250 nan 0.000 0.442 81 A N -0.813 122.032 122.820 0.041 0.000 2.168 81 A HA 0.322 4.641 4.320 -0.000 0.000 0.215 81 A C 1.721 179.130 177.584 -0.291 0.000 1.152 81 A CA 1.168 53.196 52.037 -0.015 0.000 0.716 81 A CB -0.747 18.370 19.000 0.195 0.000 0.794 81 A HN 1.320 nan 8.150 nan 0.000 0.465 82 G N -2.575 106.104 108.800 -0.201 0.000 2.142 82 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.225 82 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.225 82 G C -0.311 174.386 174.900 -0.338 0.000 1.015 82 G CA 0.218 45.157 45.100 -0.267 0.000 0.716 82 G HN 0.416 nan 8.290 nan 0.000 0.508 83 Y N 0.520 120.836 120.300 0.026 0.000 2.409 83 Y HA 0.567 5.116 4.550 -0.000 0.000 0.339 83 Y C 0.469 176.364 175.900 -0.008 0.000 1.033 83 Y CA -1.346 56.759 58.100 0.009 0.000 1.094 83 Y CB 1.280 39.754 38.460 0.023 0.000 1.210 83 Y HN 0.047 nan 8.280 nan 0.000 0.456 84 D N 1.165 121.618 120.400 0.088 0.000 2.339 84 D HA 0.237 4.877 4.640 -0.000 0.000 0.245 84 D C -0.428 175.838 176.300 -0.056 0.000 1.115 84 D CA 0.160 54.097 54.000 -0.106 0.000 0.917 84 D CB 0.615 41.305 40.800 -0.183 0.000 1.192 84 D HN 0.734 nan 8.370 nan 0.000 0.428 85 H N -2.812 116.157 119.070 -0.169 0.000 2.985 85 H HA 0.745 5.301 4.556 -0.000 0.000 0.360 85 H C -1.249 173.980 175.328 -0.165 0.000 1.221 85 H CA -1.119 54.847 56.048 -0.137 0.000 1.121 85 H CB 1.484 31.191 29.762 -0.091 0.000 1.854 85 H HN 0.138 nan 8.280 nan 0.000 0.551 86 S N 0.747 116.451 115.700 0.008 0.000 2.546 86 S HA 0.435 4.905 4.470 -0.000 0.000 0.272 86 S C -1.804 172.818 174.600 0.036 0.000 1.140 86 S CA -0.783 57.404 58.200 -0.021 0.000 0.920 86 S CB 1.226 64.396 63.200 -0.051 0.000 1.083 86 S HN 0.649 nan 8.310 nan 0.000 0.476 87 Q N 2.662 122.491 119.800 0.047 0.000 2.309 87 Q HA 0.670 5.010 4.340 -0.000 0.000 0.270 87 Q C -0.806 175.207 176.000 0.021 0.000 1.023 87 Q CA -0.399 55.422 55.803 0.030 0.000 0.758 87 Q CB 1.448 30.215 28.738 0.049 0.000 1.247 87 Q HN 0.733 nan 8.270 nan 0.000 0.455 88 I N -1.477 119.085 120.570 -0.012 0.000 2.730 88 I HA 0.700 4.870 4.170 -0.000 0.000 0.298 88 I C -1.043 175.032 176.117 -0.071 0.000 1.089 88 I CA -1.053 60.238 61.300 -0.016 0.000 1.041 88 I CB 1.666 39.658 38.000 -0.013 0.000 1.235 88 I HN 0.474 nan 8.210 nan 0.000 0.423 89 I N 4.149 124.676 120.570 -0.072 0.000 2.359 89 I HA 0.495 4.665 4.170 -0.000 0.000 0.294 89 I C -0.018 175.930 176.117 -0.281 0.000 0.987 89 I CA -0.685 60.482 61.300 -0.222 0.000 1.225 89 I CB 1.237 39.071 38.000 -0.277 0.000 1.366 89 I HN 0.517 nan 8.210 nan 0.000 0.466 90 R N 5.696 125.966 120.500 -0.384 0.000 2.202 90 R HA 0.392 4.732 4.340 -0.000 0.000 0.334 90 R C -1.381 174.619 176.300 -0.500 0.000 1.036 90 R CA -0.396 55.506 56.100 -0.330 0.000 0.878 90 R CB 0.701 30.847 30.300 -0.257 0.000 1.067 90 R HN 0.389 nan 8.270 nan 0.000 0.457 91 F N 4.277 124.077 119.950 -0.250 0.000 2.293 91 F HA 0.304 4.831 4.527 -0.001 0.000 0.370 91 F C -1.620 173.950 175.800 -0.383 0.000 1.090 91 F CA -2.482 55.362 58.000 -0.261 0.000 1.133 91 F CB 0.970 39.826 39.000 -0.241 0.000 1.360 91 F HN 0.269 nan 8.300 nan 0.000 0.489 92 P HA -0.046 nan 4.420 nan 0.000 0.266 92 P C 0.328 177.536 177.300 -0.153 0.000 1.195 92 P CA -0.018 62.963 63.100 -0.197 0.000 0.768 92 P CB 0.573 32.232 31.700 -0.067 0.000 0.838 93 W N 0.484 121.728 121.300 -0.094 0.000 2.374 93 W HA -0.117 4.543 4.660 -0.000 0.000 0.288 93 W C 1.724 178.174 176.519 -0.116 0.000 1.218 93 W CA 0.800 58.050 57.345 -0.158 0.000 1.245 93 W CB -0.720 28.553 29.460 -0.310 0.000 1.126 93 W HN 0.628 nan 8.180 nan 0.000 0.545 94 H N -1.158 118.051 119.070 0.232 0.000 2.526 94 H HA 0.181 4.737 4.556 -0.000 0.000 0.274 94 H C 0.296 175.682 175.328 0.097 0.000 0.999 94 H CA 0.109 56.246 56.048 0.148 0.000 1.157 94 H CB 0.144 29.977 29.762 0.119 0.000 1.407 94 H HN -0.118 nan 8.280 nan 0.000 0.568 95 K N 1.193 121.698 120.400 0.174 0.000 2.221 95 K HA 0.305 4.625 4.320 -0.000 0.000 0.243 95 K C -2.575 174.093 176.600 0.114 0.000 0.968 95 K CA -2.110 54.247 56.287 0.116 0.000 0.846 95 K CB 1.312 33.855 32.500 0.072 0.000 1.141 95 K HN -0.105 nan 8.250 nan 0.000 0.434 96 P HA -0.042 nan 4.420 nan 0.000 0.266 96 P C -1.048 176.314 177.300 0.104 0.000 1.193 96 P CA -0.310 62.841 63.100 0.085 0.000 0.770 96 P CB 0.362 32.100 31.700 0.064 0.000 0.836 97 L N 3.073 124.339 121.223 0.072 0.000 2.257 97 L HA 0.248 4.588 4.340 -0.000 0.000 0.290 97 L C -0.019 176.855 176.870 0.007 0.000 1.044 97 L CA -0.227 54.628 54.840 0.025 0.000 0.810 97 L CB 0.326 42.342 42.059 -0.072 0.000 1.193 97 L HN 0.204 nan 8.230 nan 0.000 0.425 98 D N 4.037 124.481 120.400 0.074 0.000 2.455 98 D HA 0.016 4.656 4.640 -0.000 0.000 0.234 98 D C 0.810 177.107 176.300 -0.004 0.000 1.224 98 D CA 0.260 54.302 54.000 0.069 0.000 0.999 98 D CB 0.576 41.469 40.800 0.155 0.000 1.072 98 D HN 0.657 nan 8.370 nan 0.000 0.514 99 E N 1.807 121.988 120.200 -0.032 0.000 2.274 99 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 99 E C 1.310 177.923 176.600 0.022 0.000 0.996 99 E CA 0.393 56.770 56.400 -0.038 0.000 0.840 99 E CB 0.327 30.009 29.700 -0.031 0.000 0.772 99 E HN 0.380 nan 8.360 nan 0.000 0.491 100 Q N 1.197 121.009 119.800 0.019 0.000 2.079 100 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 100 Q C 2.067 178.117 176.000 0.084 0.000 0.974 100 Q CA 0.931 56.749 55.803 0.025 0.000 0.840 100 Q CB -0.250 28.482 28.738 -0.010 0.000 0.898 100 Q HN 0.258 nan 8.270 nan 0.000 0.430 101 L N 0.007 121.277 121.223 0.078 0.000 2.012 101 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 101 L C 2.036 178.972 176.870 0.110 0.000 1.073 101 L CA 1.813 56.715 54.840 0.102 0.000 0.748 101 L CB -0.621 41.523 42.059 0.142 0.000 0.891 101 L HN 0.396 nan 8.230 nan 0.000 0.431 102 I N -1.166 119.450 120.570 0.076 0.000 2.226 102 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 102 I C 2.527 178.678 176.117 0.056 0.000 1.100 102 I CA 1.669 62.987 61.300 0.030 0.000 1.374 102 I CB -0.560 37.376 38.000 -0.106 0.000 1.057 102 I HN 0.473 nan 8.210 nan 0.000 0.413 103 H N 1.225 120.290 119.070 -0.008 0.000 2.319 103 H HA -0.221 4.335 4.556 0.000 0.000 0.299 103 H C 1.809 177.150 175.328 0.023 0.000 1.092 103 H CA 2.258 58.308 56.048 0.003 0.000 1.302 103 H CB 0.033 29.794 29.762 -0.001 0.000 1.373 103 H HN 0.236 nan 8.280 nan 0.000 0.497 104 D N 0.195 120.720 120.400 0.208 0.000 2.144 104 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 104 D C 2.413 178.765 176.300 0.087 0.000 0.984 104 D CA 1.023 55.114 54.000 0.152 0.000 0.834 104 D CB -0.250 40.626 40.800 0.125 0.000 0.955 104 D HN 0.427 nan 8.370 nan 0.000 0.465 105 L N 0.324 121.589 121.223 0.071 0.000 2.046 105 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 105 L C 2.512 179.426 176.870 0.074 0.000 1.077 105 L CA 0.786 55.675 54.840 0.081 0.000 0.747 105 L CB -0.319 41.785 42.059 0.075 0.000 0.896 105 L HN 0.011 nan 8.230 nan 0.000 0.432 106 I N -0.192 120.377 120.570 -0.002 0.000 2.142 106 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 106 I C 2.838 178.916 176.117 -0.066 0.000 1.078 106 I CA 1.232 62.501 61.300 -0.052 0.000 1.343 106 I CB -0.507 37.424 38.000 -0.115 0.000 1.046 106 I HN 0.206 nan 8.210 nan 0.000 0.405 107 A N 0.233 122.988 122.820 -0.109 0.000 1.883 107 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 107 A C 2.324 179.917 177.584 0.015 0.000 1.186 107 A CA 1.880 53.870 52.037 -0.078 0.000 0.624 107 A CB -1.198 17.752 19.000 -0.083 0.000 0.822 107 A HN 0.545 nan 8.150 nan 0.000 0.444 108 Y N 1.324 121.600 120.300 -0.041 0.000 2.145 108 Y HA -0.204 4.345 4.550 -0.001 0.000 0.286 108 Y C 2.644 178.528 175.900 -0.027 0.000 1.145 108 Y CA 2.415 60.502 58.100 -0.022 0.000 1.148 108 Y CB -0.693 37.763 38.460 -0.007 0.000 0.981 108 Y HN 0.320 nan 8.280 nan 0.000 0.507 109 T N 1.241 115.794 114.554 -0.002 0.000 2.777 109 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 109 T C 2.015 176.624 174.700 -0.152 0.000 1.040 109 T CA 1.835 63.877 62.100 -0.097 0.000 1.141 109 T CB -0.456 68.413 68.868 0.003 0.000 0.868 109 T HN 0.357 nan 8.240 nan 0.000 0.444 110 I N 1.384 121.885 120.570 -0.116 0.000 2.163 110 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 110 I C 2.519 178.558 176.117 -0.131 0.000 1.085 110 I CA 1.735 62.968 61.300 -0.113 0.000 1.347 110 I CB -0.395 37.550 38.000 -0.092 0.000 1.044 110 I HN 0.256 nan 8.210 nan 0.000 0.408 111 D N 0.114 120.422 120.400 -0.154 0.000 2.097 111 D HA -0.218 4.422 4.640 -0.000 0.000 0.195 111 D C 2.216 178.394 176.300 -0.205 0.000 0.989 111 D CA 1.258 55.162 54.000 -0.159 0.000 0.827 111 D CB 0.106 40.818 40.800 -0.147 0.000 0.966 111 D HN 0.168 nan 8.370 nan 0.000 0.456 112 Q N -0.114 119.490 119.800 -0.326 0.000 2.224 112 Q HA -0.029 4.311 4.340 -0.000 0.000 0.203 112 Q C 1.328 177.224 176.000 -0.174 0.000 0.970 112 Q CA 0.901 56.523 55.803 -0.301 0.000 0.865 112 Q CB 0.058 28.523 28.738 -0.454 0.000 0.922 112 Q HN 0.417 nan 8.270 nan 0.000 0.445 113 K N 0.151 120.458 120.400 -0.155 0.000 2.397 113 K HA 0.131 4.451 4.320 -0.000 0.000 0.202 113 K C 1.419 177.962 176.600 -0.096 0.000 1.022 113 K CA -0.203 56.015 56.287 -0.115 0.000 1.141 113 K CB 0.436 32.861 32.500 -0.125 0.000 0.857 113 K HN 0.031 nan 8.250 nan 0.000 0.514 114 K N 1.134 121.479 120.400 -0.092 0.000 2.089 114 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 114 K C 0.522 177.088 176.600 -0.056 0.000 1.048 114 K CA 1.457 57.701 56.287 -0.071 0.000 0.926 114 K CB 0.112 32.573 32.500 -0.065 0.000 0.714 114 K HN 0.153 nan 8.250 nan 0.000 0.448 115 D N -0.573 119.796 120.400 -0.052 0.000 2.501 115 D HA 0.130 4.770 4.640 -0.000 0.000 0.226 115 D C -0.590 175.690 176.300 -0.034 0.000 1.198 115 D CA -0.008 53.969 54.000 -0.038 0.000 0.830 115 D CB 0.531 41.312 40.800 -0.031 0.000 1.014 115 D HN 0.123 nan 8.370 nan 0.000 0.496 116 A N 0.748 123.541 122.820 -0.045 0.000 2.462 116 A HA 0.317 4.637 4.320 -0.000 0.000 0.243 116 A C 1.371 178.941 177.584 -0.024 0.000 1.076 116 A CA 0.066 52.080 52.037 -0.038 0.000 0.773 116 A CB 0.321 19.283 19.000 -0.062 0.000 1.010 116 A HN 0.150 nan 8.150 nan 0.000 0.493 117 T N -1.509 113.042 114.554 -0.005 0.000 3.085 117 T HA 0.349 4.698 4.350 -0.000 0.000 0.264 117 T C 0.429 175.144 174.700 0.025 0.000 1.019 117 T CA 0.540 62.645 62.100 0.007 0.000 0.910 117 T CB -0.632 68.243 68.868 0.011 0.000 1.059 117 T HN 1.120 nan 8.240 nan 0.000 0.542 118 T N -2.052 112.520 114.554 0.029 0.000 2.896 118 T HA 0.597 4.947 4.350 -0.000 0.000 0.297 118 T C 0.248 174.973 174.700 0.041 0.000 1.108 118 T CA -0.897 61.244 62.100 0.069 0.000 1.004 118 T CB 1.469 70.402 68.868 0.109 0.000 1.159 118 T HN -0.087 nan 8.240 nan 0.000 0.499 119 F N 0.524 120.416 119.950 -0.097 0.000 2.113 119 F HA 0.308 4.835 4.527 0.000 0.000 0.297 119 F C 0.217 175.816 175.800 -0.336 0.000 1.103 119 F CA 0.419 58.244 58.000 -0.292 0.000 1.248 119 F CB 0.054 38.779 39.000 -0.458 0.000 0.999 119 F HN 0.577 nan 8.300 nan 0.000 0.475 120 W N 1.041 122.389 121.300 0.080 0.000 2.516 120 W HA 0.379 5.038 4.660 -0.000 0.000 0.343 120 W C -0.053 176.478 176.519 0.020 0.000 1.094 120 W CA -1.002 56.355 57.345 0.019 0.000 1.250 120 W CB 0.360 29.889 29.460 0.115 0.000 1.308 120 W HN -0.276 nan 8.180 nan 0.000 0.588 121 Q N 3.620 123.601 119.800 0.301 0.000 2.300 121 Q HA 0.136 4.476 4.340 -0.000 0.000 0.280 121 Q C 0.019 176.152 176.000 0.222 0.000 1.033 121 Q CA 0.622 56.543 55.803 0.198 0.000 0.903 121 Q CB 0.592 29.431 28.738 0.168 0.000 1.195 121 Q HN 0.507 nan 8.270 nan 0.000 0.386 122 R N 0.000 120.593 120.500 0.155 0.000 2.786 122 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 122 R CA 0.000 56.181 56.100 0.135 0.000 0.921 122 R CB 0.000 30.374 30.300 0.123 0.000 0.687 122 R HN 0.000 nan 8.270 nan 0.000 0.535