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 1s5b_1_G 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 0.000 174.703 174.700 0.004 0.000 1.109 1 T CA 0.000 62.102 62.100 0.004 0.000 1.349 1 T CB 0.000 68.873 68.868 0.008 0.000 0.612 2 P HA 0.359 nan 4.420 nan 0.000 0.272 2 P C 0.036 177.339 177.300 0.006 0.000 1.223 2 P CA -0.358 62.746 63.100 0.007 0.000 0.784 2 P CB 1.040 32.749 31.700 0.015 0.000 0.923 3 Q N 0.480 120.281 119.800 0.002 0.000 2.282 3 Q HA 0.086 4.426 4.340 0.000 0.000 0.206 3 Q C -0.073 175.926 176.000 -0.002 0.000 0.878 3 Q CA 0.154 55.958 55.803 0.000 0.000 0.944 3 Q CB 0.150 28.887 28.738 -0.001 0.000 1.100 3 Q HN 0.664 nan 8.270 nan 0.000 0.509 4 N N -1.746 116.952 118.700 -0.003 0.000 2.927 4 N HA 0.137 4.878 4.740 0.000 0.000 0.248 4 N C -0.088 175.415 175.510 -0.011 0.000 1.443 4 N CA -0.679 52.366 53.050 -0.008 0.000 0.870 4 N CB 0.267 38.749 38.487 -0.010 0.000 1.444 4 N HN -0.090 nan 8.380 nan 0.000 0.519 5 I N -0.447 120.111 120.570 -0.020 0.000 2.454 5 I HA -0.214 3.956 4.170 0.000 0.000 0.254 5 I C 0.962 177.058 176.117 -0.034 0.000 1.156 5 I CA 1.533 62.813 61.300 -0.033 0.000 1.433 5 I CB -0.066 37.906 38.000 -0.046 0.000 1.082 5 I HN 0.729 nan 8.210 nan 0.000 0.432 6 T N 0.347 114.885 114.554 -0.027 0.000 2.770 6 T HA -0.137 4.214 4.350 0.000 0.000 0.263 6 T C 1.434 176.125 174.700 -0.015 0.000 1.039 6 T CA 1.536 63.620 62.100 -0.026 0.000 1.142 6 T CB -0.250 68.604 68.868 -0.024 0.000 0.868 6 T HN 0.368 nan 8.240 nan 0.000 0.435 7 D N 0.973 121.368 120.400 -0.009 0.000 2.144 7 D HA -0.001 4.639 4.640 0.000 0.000 0.200 7 D C 2.015 178.323 176.300 0.012 0.000 0.978 7 D CA 0.438 54.437 54.000 -0.002 0.000 0.833 7 D CB -0.400 40.398 40.800 -0.003 0.000 0.961 7 D HN 0.245 nan 8.370 nan 0.000 0.470 8 L N -0.026 121.209 121.223 0.020 0.000 2.027 8 L HA -0.167 4.173 4.340 0.000 0.000 0.206 8 L C 2.457 179.396 176.870 0.114 0.000 1.074 8 L CA 1.294 56.172 54.840 0.064 0.000 0.745 8 L CB -0.301 41.782 42.059 0.040 0.000 0.898 8 L HN 0.088 nan 8.230 nan 0.000 0.433 9 c N 0.036 118.652 118.600 0.028 0.000 2.401 9 c HA -0.196 4.374 4.570 0.000 0.000 0.276 9 c C 2.963 177.091 174.090 0.063 0.000 1.233 9 c CA 0.971 57.299 56.329 -0.001 0.000 1.753 9 c CB -1.125 41.344 42.510 -0.068 0.000 2.029 9 c HN 0.690 nan 8.230 nan 0.000 0.478 10 A N -0.514 122.326 122.820 0.033 0.000 2.209 10 A HA -0.080 4.241 4.320 0.000 0.000 0.212 10 A C 1.902 179.482 177.584 -0.006 0.000 1.158 10 A CA 1.138 53.186 52.037 0.018 0.000 0.742 10 A CB -0.531 18.470 19.000 0.001 0.000 0.790 10 A HN 0.805 nan 8.150 nan 0.000 0.472 11 E N -1.573 118.617 120.200 -0.017 0.000 2.358 11 E HA -0.013 4.337 4.350 0.000 0.000 0.195 11 E C -0.563 175.765 176.600 -0.452 0.000 1.010 11 E CA 0.267 56.534 56.400 -0.222 0.000 0.856 11 E CB 0.024 29.538 29.700 -0.310 0.000 0.795 11 E HN 0.769 nan 8.360 nan 0.000 0.504 12 Y N -0.320 119.909 120.300 -0.119 0.000 2.534 12 Y HA 0.292 4.842 4.550 0.000 0.000 0.329 12 Y C 0.314 176.159 175.900 -0.091 0.000 1.154 12 Y CA -0.860 57.161 58.100 -0.131 0.000 1.192 12 Y CB 0.905 39.349 38.460 -0.027 0.000 1.275 12 Y HN -0.105 nan 8.280 nan 0.000 0.491 13 H N -0.160 119.069 119.070 0.266 0.000 2.505 13 H HA 0.222 4.778 4.556 0.000 0.000 0.351 13 H C -0.287 175.182 175.328 0.236 0.000 1.151 13 H CA -0.616 55.544 56.048 0.186 0.000 1.339 13 H CB 0.386 30.232 29.762 0.139 0.000 1.483 13 H HN 0.663 nan 8.280 nan 0.000 0.558 14 N N -0.557 118.320 118.700 0.294 0.000 2.721 14 N HA -0.214 4.526 4.740 0.000 0.000 0.249 14 N C -0.768 174.857 175.510 0.191 0.000 1.072 14 N CA 0.867 54.048 53.050 0.219 0.000 0.710 14 N CB -1.080 37.549 38.487 0.238 0.000 0.993 14 N HN 0.698 nan 8.380 nan 0.000 0.547 15 T N -2.624 111.983 114.554 0.088 0.000 2.949 15 T HA 0.665 5.015 4.350 0.000 0.000 0.287 15 T C -0.427 174.258 174.700 -0.026 0.000 1.034 15 T CA -0.876 61.189 62.100 -0.059 0.000 1.018 15 T CB 2.692 71.438 68.868 -0.203 0.000 1.135 15 T HN 0.333 nan 8.240 nan 0.000 0.532 16 Q N 0.364 120.138 119.800 -0.043 0.000 2.472 16 Q HA 0.502 4.843 4.340 0.000 0.000 0.281 16 Q C -1.712 174.263 176.000 -0.042 0.000 0.997 16 Q CA -1.180 54.600 55.803 -0.038 0.000 0.828 16 Q CB 1.403 30.120 28.738 -0.035 0.000 1.443 16 Q HN 0.538 nan 8.270 nan 0.000 0.390 17 I N 2.517 123.040 120.570 -0.078 0.000 2.395 17 I HA 0.263 4.433 4.170 0.000 0.000 0.289 17 I C -0.109 175.930 176.117 -0.130 0.000 1.023 17 I CA -0.104 61.152 61.300 -0.074 0.000 1.350 17 I CB 0.611 38.568 38.000 -0.071 0.000 1.409 17 I HN 0.635 nan 8.210 nan 0.000 0.507 18 H N 4.608 123.631 119.070 -0.079 0.000 2.511 18 H HA 0.278 4.834 4.556 0.000 0.000 0.328 18 H C -0.402 174.848 175.328 -0.130 0.000 1.044 18 H CA -0.369 55.634 56.048 -0.075 0.000 1.212 18 H CB 1.592 31.307 29.762 -0.078 0.000 1.428 18 H HN 0.402 nan 8.280 nan 0.000 0.483 19 T N 5.754 120.303 114.554 -0.009 0.000 2.738 19 T HA 0.112 4.463 4.350 0.000 0.000 0.298 19 T C 1.238 175.895 174.700 -0.072 0.000 0.962 19 T CA -0.519 61.552 62.100 -0.048 0.000 0.972 19 T CB 0.602 69.446 68.868 -0.040 0.000 0.928 19 T HN 0.318 nan 8.240 nan 0.000 0.474 20 L N 2.360 123.498 121.223 -0.142 0.000 2.445 20 L HA 0.281 4.621 4.340 0.000 0.000 0.207 20 L C 1.110 177.921 176.870 -0.098 0.000 1.053 20 L CA 0.533 55.244 54.840 -0.215 0.000 0.841 20 L CB -0.949 40.782 42.059 -0.548 0.000 1.074 20 L HN 0.644 nan 8.230 nan 0.000 0.479 21 N N 2.345 121.013 118.700 -0.054 0.000 2.699 21 N HA -0.223 4.517 4.740 0.000 0.000 0.256 21 N C -0.327 175.210 175.510 0.044 0.000 0.993 21 N CA 1.052 54.103 53.050 0.002 0.000 0.759 21 N CB -0.784 37.703 38.487 -0.000 0.000 0.906 21 N HN 0.441 nan 8.380 nan 0.000 0.541 22 D N -0.418 120.040 120.400 0.097 0.000 2.654 22 D HA 0.231 4.871 4.640 0.000 0.000 0.231 22 D C -0.689 175.813 176.300 0.337 0.000 1.239 22 D CA -0.676 53.443 54.000 0.198 0.000 0.790 22 D CB 1.192 42.132 40.800 0.233 0.000 1.480 22 D HN 0.194 nan 8.370 nan 0.000 0.442 23 K N 1.499 122.061 120.400 0.270 0.000 2.126 23 K HA 0.445 4.765 4.320 0.000 0.000 0.257 23 K C 0.103 176.833 176.600 0.215 0.000 1.007 23 K CA -0.587 55.831 56.287 0.220 0.000 0.928 23 K CB 0.895 33.453 32.500 0.097 0.000 1.013 23 K HN 0.397 nan 8.250 nan 0.000 0.473 24 I N 2.869 123.458 120.570 0.032 0.000 2.598 24 I HA -0.062 4.109 4.170 0.000 0.000 0.284 24 I C 0.882 177.056 176.117 0.094 0.000 1.140 24 I CA -0.144 61.015 61.300 -0.236 0.000 1.420 24 I CB 0.192 38.165 38.000 -0.046 0.000 1.387 24 I HN 0.707 nan 8.210 nan 0.000 0.553 25 F N 5.712 125.597 119.950 -0.110 0.000 2.270 25 F HA -0.018 4.509 4.527 0.000 0.000 0.295 25 F C 1.228 177.109 175.800 0.134 0.000 1.087 25 F CA 0.514 58.551 58.000 0.061 0.000 1.365 25 F CB 0.346 39.363 39.000 0.029 0.000 1.056 25 F HN 0.524 nan 8.300 nan 0.000 0.506 26 S N -1.378 114.322 115.700 -0.000 0.000 2.541 26 S HA 0.393 4.863 4.470 0.000 0.000 0.271 26 S C -1.614 172.788 174.600 -0.330 0.000 1.133 26 S CA -0.631 57.415 58.200 -0.256 0.000 0.876 26 S CB 1.445 64.566 63.200 -0.131 0.000 1.105 26 S HN 0.213 nan 8.310 nan 0.000 0.470 27 Y N 1.385 121.245 120.300 -0.734 0.000 2.350 27 Y HA 0.670 5.220 4.550 0.000 0.000 0.338 27 Y C -0.871 174.831 175.900 -0.331 0.000 0.961 27 Y CA -0.097 57.678 58.100 -0.541 0.000 1.100 27 Y CB 2.129 40.131 38.460 -0.762 0.000 1.179 27 Y HN 0.885 nan 8.280 nan 0.000 0.454 28 T N 6.438 120.547 114.554 -0.743 0.000 2.886 28 T HA 0.354 4.704 4.350 0.000 0.000 0.292 28 T C -1.579 172.761 174.700 -0.601 0.000 1.012 28 T CA -0.832 60.982 62.100 -0.477 0.000 0.982 28 T CB 1.542 70.253 68.868 -0.262 0.000 1.018 28 T HN 0.695 nan 8.240 nan 0.000 0.451 29 E N 1.528 121.531 120.200 -0.328 0.000 2.292 29 E HA 0.580 4.930 4.350 0.000 0.000 0.272 29 E C -1.507 175.042 176.600 -0.085 0.000 0.881 29 E CA -0.614 55.663 56.400 -0.203 0.000 0.754 29 E CB 1.786 31.458 29.700 -0.047 0.000 1.201 29 E HN 0.528 nan 8.360 nan 0.000 0.425 30 S N 3.541 119.202 115.700 -0.065 0.000 2.521 30 S HA 0.369 4.839 4.470 0.000 0.000 0.295 30 S C -0.008 174.580 174.600 -0.020 0.000 1.098 30 S CA -0.719 57.458 58.200 -0.038 0.000 0.999 30 S CB 0.963 64.138 63.200 -0.042 0.000 1.034 30 S HN 0.557 nan 8.310 nan 0.000 0.483 31 L N 3.052 124.268 121.223 -0.011 0.000 2.728 31 L HA 0.728 5.068 4.340 0.000 0.000 0.238 31 L C 0.768 177.634 176.870 -0.006 0.000 1.143 31 L CA -0.203 54.633 54.840 -0.005 0.000 0.937 31 L CB -0.474 41.585 42.059 -0.000 0.000 1.225 31 L HN 0.575 nan 8.230 nan 0.000 0.507 32 A N 0.916 123.731 122.820 -0.010 0.000 2.498 32 A HA 0.520 4.840 4.320 0.000 0.000 0.239 32 A C 1.025 178.605 177.584 -0.007 0.000 1.068 32 A CA 0.219 52.251 52.037 -0.008 0.000 0.766 32 A CB -0.390 18.603 19.000 -0.010 0.000 1.003 32 A HN 0.459 nan 8.150 nan 0.000 0.497 33 G N 1.200 109.998 108.800 -0.005 0.000 2.202 33 G HA2 0.364 4.325 3.960 0.000 0.000 0.251 33 G HA3 0.364 4.325 3.960 0.000 0.000 0.251 33 G C 0.549 175.447 174.900 -0.003 0.000 1.219 33 G CA 0.276 45.374 45.100 -0.003 0.000 0.943 33 G HN 0.948 nan 8.290 nan 0.000 0.465 34 K N 0.751 121.150 120.400 -0.002 0.000 3.547 34 K HA -0.147 4.173 4.320 0.000 0.000 0.309 34 K C 0.818 177.417 176.600 -0.001 0.000 1.324 34 K CA 1.144 57.431 56.287 -0.000 0.000 0.988 34 K CB -0.946 31.554 32.500 -0.001 0.000 1.261 34 K HN 0.591 nan 8.250 nan 0.000 0.444 35 R N 1.071 121.569 120.500 -0.005 0.000 2.727 35 R HA 0.138 4.478 4.340 0.000 0.000 0.410 35 R C -0.649 175.644 176.300 -0.012 0.000 1.101 35 R CA -0.220 55.875 56.100 -0.008 0.000 1.045 35 R CB 0.390 30.682 30.300 -0.012 0.000 1.380 35 R HN 0.160 nan 8.270 nan 0.000 0.587 36 E N 2.254 122.449 120.200 -0.008 0.000 1.802 36 E HA 0.136 4.486 4.350 0.000 0.000 0.265 36 E C 0.576 177.169 176.600 -0.013 0.000 1.168 36 E CA 0.148 56.542 56.400 -0.010 0.000 1.033 36 E CB 0.172 29.868 29.700 -0.007 0.000 1.095 36 E HN 0.288 nan 8.360 nan 0.000 0.436 37 M N -0.948 118.638 119.600 -0.022 0.000 2.704 37 M HA 0.885 5.366 4.480 0.000 0.000 0.284 37 M C -1.208 175.054 176.300 -0.064 0.000 1.275 37 M CA -1.396 53.888 55.300 -0.027 0.000 0.811 37 M CB 1.914 34.503 32.600 -0.019 0.000 1.741 37 M HN 0.093 nan 8.290 nan 0.000 0.458 38 A N 1.225 124.000 122.820 -0.075 0.000 2.401 38 A HA 0.919 5.239 4.320 0.000 0.000 0.310 38 A C -1.270 176.229 177.584 -0.141 0.000 1.075 38 A CA -0.802 51.127 52.037 -0.181 0.000 0.746 38 A CB 1.422 20.310 19.000 -0.187 0.000 1.277 38 A HN 0.833 nan 8.150 nan 0.000 0.425 39 I N 2.429 122.866 120.570 -0.223 0.000 2.498 39 I HA 0.463 4.633 4.170 0.000 0.000 0.290 39 I C -0.582 175.433 176.117 -0.170 0.000 1.032 39 I CA -0.532 60.691 61.300 -0.128 0.000 1.073 39 I CB 1.885 39.819 38.000 -0.109 0.000 1.251 39 I HN 0.717 nan 8.210 nan 0.000 0.426 40 I N 2.328 122.879 120.570 -0.033 0.000 2.693 40 I HA 0.835 5.005 4.170 0.000 0.000 0.303 40 I C -0.117 176.018 176.117 0.030 0.000 1.025 40 I CA -0.370 60.914 61.300 -0.027 0.000 1.086 40 I CB 2.270 40.286 38.000 0.027 0.000 1.268 40 I HN 0.587 nan 8.210 nan 0.000 0.440 41 T N 0.307 114.848 114.554 -0.022 0.000 2.916 41 T HA 0.717 5.067 4.350 0.000 0.000 0.292 41 T C -0.887 173.791 174.700 -0.036 0.000 1.064 41 T CA -0.555 61.581 62.100 0.061 0.000 1.011 41 T CB 1.691 70.622 68.868 0.105 0.000 1.152 41 T HN 0.449 nan 8.240 nan 0.000 0.510 42 F N 0.516 120.564 119.950 0.163 0.000 2.556 42 F HA 0.515 5.042 4.527 0.000 0.000 0.327 42 F C 1.713 177.497 175.800 -0.026 0.000 1.059 42 F CA -1.417 56.682 58.000 0.166 0.000 0.953 42 F CB 2.166 41.262 39.000 0.161 0.000 1.227 42 F HN 0.826 nan 8.300 nan 0.000 0.478 43 K N -0.099 120.353 120.400 0.087 0.000 2.280 43 K HA -0.185 4.136 4.320 0.000 0.000 0.202 43 K C 0.829 177.327 176.600 -0.170 0.000 1.047 43 K CA 1.822 57.930 56.287 -0.298 0.000 0.942 43 K CB -0.423 31.975 32.500 -0.169 0.000 0.739 43 K HN 0.621 nan 8.250 nan 0.000 0.457 44 N N 0.469 119.162 118.700 -0.010 0.000 2.521 44 N HA -0.004 4.737 4.740 0.000 0.000 0.188 44 N C 1.092 176.579 175.510 -0.039 0.000 1.146 44 N CA 0.989 54.028 53.050 -0.018 0.000 0.893 44 N CB 0.428 38.928 38.487 0.020 0.000 0.975 44 N HN 0.512 nan 8.380 nan 0.000 0.451 45 G N -1.502 107.262 108.800 -0.060 0.000 2.232 45 G HA2 -0.174 3.786 3.960 0.000 0.000 0.226 45 G HA3 -0.174 3.786 3.960 0.000 0.000 0.226 45 G C 0.236 175.082 174.900 -0.090 0.000 0.996 45 G CA 0.065 45.116 45.100 -0.082 0.000 0.626 45 G HN 0.796 nan 8.290 nan 0.000 0.509 46 A N 0.547 123.329 122.820 -0.064 0.000 2.511 46 A HA 0.610 4.930 4.320 0.000 0.000 0.242 46 A C 0.533 177.929 177.584 -0.313 0.000 1.069 46 A CA 1.594 53.490 52.037 -0.234 0.000 0.763 46 A CB 0.279 19.198 19.000 -0.134 0.000 1.001 46 A HN 0.853 nan 8.150 nan 0.000 0.498 47 T N 2.172 116.324 114.554 -0.669 0.000 2.861 47 T HA 0.684 5.034 4.350 0.000 0.000 0.287 47 T C -1.019 173.136 174.700 -0.908 0.000 1.003 47 T CA 0.038 61.823 62.100 -0.525 0.000 0.977 47 T CB 0.618 69.315 68.868 -0.285 0.000 0.996 47 T HN 0.392 nan 8.240 nan 0.000 0.448 48 F N 1.391 121.356 119.950 0.026 0.000 2.599 48 F HA 0.550 5.077 4.527 0.000 0.000 0.311 48 F C -0.019 175.804 175.800 0.038 0.000 1.076 48 F CA -1.130 56.895 58.000 0.042 0.000 0.937 48 F CB 2.039 41.083 39.000 0.073 0.000 1.282 48 F HN 0.482 nan 8.300 nan 0.000 0.460 49 Q N 0.359 120.310 119.800 0.253 0.000 2.387 49 Q HA 0.819 5.159 4.340 0.000 0.000 0.273 49 Q C -1.835 174.265 176.000 0.167 0.000 1.089 49 Q CA -1.138 54.756 55.803 0.151 0.000 0.824 49 Q CB 2.499 31.303 28.738 0.110 0.000 1.367 49 Q HN 0.434 nan 8.270 nan 0.000 0.443 50 V N 2.122 122.100 119.914 0.107 0.000 2.406 50 V HA 0.168 4.288 4.120 0.000 0.000 0.272 50 V C 0.149 176.294 176.094 0.084 0.000 1.043 50 V CA -0.485 61.879 62.300 0.106 0.000 0.915 50 V CB 0.898 32.763 31.823 0.070 0.000 0.988 50 V HN 0.781 nan 8.190 nan 0.000 0.466 51 E N 2.494 122.765 120.200 0.117 0.000 2.404 51 E HA 0.178 4.529 4.350 0.000 0.000 0.261 51 E C -0.403 176.232 176.600 0.059 0.000 1.074 51 E CA -0.429 56.037 56.400 0.109 0.000 0.917 51 E CB 1.237 31.047 29.700 0.185 0.000 0.965 51 E HN 0.486 nan 8.360 nan 0.000 0.433 52 V N 4.674 124.622 119.914 0.056 0.000 2.617 52 V HA -0.031 4.089 4.120 0.000 0.000 0.304 52 V C -2.021 174.111 176.094 0.062 0.000 1.040 52 V CA -0.909 61.412 62.300 0.035 0.000 1.149 52 V CB -0.075 31.767 31.823 0.032 0.000 0.914 52 V HN 0.600 nan 8.190 nan 0.000 0.487 53 P HA 0.290 nan 4.420 nan 0.000 0.263 53 P C 0.289 177.667 177.300 0.129 0.000 1.195 53 P CA 0.621 63.699 63.100 -0.036 0.000 0.762 53 P CB 0.648 32.300 31.700 -0.080 0.000 0.799 54 G N 0.796 109.800 108.800 0.339 0.000 2.947 54 G HA2 0.383 4.343 3.960 0.000 0.000 0.293 54 G HA3 0.383 4.343 3.960 0.000 0.000 0.293 54 G C 0.468 175.422 174.900 0.090 0.000 1.243 54 G CA -0.251 44.937 45.100 0.146 0.000 0.802 54 G HN 0.316 nan 8.290 nan 0.000 0.560 55 S N -0.486 115.207 115.700 -0.012 0.000 2.524 55 S HA -0.038 4.432 4.470 0.000 0.000 0.216 55 S C 1.799 176.339 174.600 -0.099 0.000 0.987 55 S CA 1.030 59.211 58.200 -0.032 0.000 0.909 55 S CB 0.167 63.349 63.200 -0.030 0.000 0.781 55 S HN 0.663 nan 8.310 nan 0.000 0.521 56 Q N 1.268 120.936 119.800 -0.221 0.000 2.436 56 Q HA -0.030 4.310 4.340 0.000 0.000 0.209 56 Q C -0.460 175.285 176.000 -0.425 0.000 0.965 56 Q CA 0.942 56.528 55.803 -0.362 0.000 0.910 56 Q CB -0.682 27.741 28.738 -0.526 0.000 0.980 56 Q HN 0.740 nan 8.270 nan 0.000 0.491 57 H N 1.038 120.059 119.070 -0.082 0.000 2.463 57 H HA 0.484 5.040 4.556 0.000 0.000 0.332 57 H C 0.134 175.450 175.328 -0.020 0.000 1.127 57 H CA -0.865 55.149 56.048 -0.056 0.000 1.238 57 H CB 1.408 31.142 29.762 -0.048 0.000 1.478 57 H HN 0.225 nan 8.280 nan 0.000 0.499 58 I N -1.034 119.612 120.570 0.126 0.000 2.797 58 I HA 0.233 4.403 4.170 0.000 0.000 0.310 58 I C 0.360 176.524 176.117 0.079 0.000 0.990 58 I CA -0.753 60.597 61.300 0.083 0.000 1.228 58 I CB 1.169 39.212 38.000 0.072 0.000 1.406 58 I HN 0.474 nan 8.210 nan 0.000 0.534 59 D N 1.824 122.256 120.400 0.053 0.000 2.149 59 D HA -0.172 4.468 4.640 0.000 0.000 0.198 59 D C 2.306 178.628 176.300 0.036 0.000 0.990 59 D CA 1.990 56.014 54.000 0.039 0.000 0.839 59 D CB -0.119 40.698 40.800 0.029 0.000 0.948 59 D HN 0.800 nan 8.370 nan 0.000 0.460 60 S N 0.318 116.044 115.700 0.045 0.000 2.419 60 S HA -0.192 4.278 4.470 0.000 0.000 0.233 60 S C 1.793 176.420 174.600 0.045 0.000 1.016 60 S CA 0.773 58.999 58.200 0.043 0.000 0.974 60 S CB -0.399 62.831 63.200 0.051 0.000 0.786 60 S HN 0.315 nan 8.310 nan 0.000 0.492 61 Q N 0.693 120.528 119.800 0.058 0.000 2.369 61 Q HA -0.001 4.339 4.340 0.000 0.000 0.206 61 Q C 2.128 178.119 176.000 -0.016 0.000 0.963 61 Q CA 0.774 56.606 55.803 0.049 0.000 0.894 61 Q CB -0.119 28.684 28.738 0.107 0.000 0.965 61 Q HN 0.557 nan 8.270 nan 0.000 0.475 62 K N 0.809 121.198 120.400 -0.019 0.000 2.025 62 K HA -0.095 4.225 4.320 0.000 0.000 0.207 62 K C 1.842 178.420 176.600 -0.035 0.000 1.049 62 K CA 1.115 57.372 56.287 -0.050 0.000 0.933 62 K CB -0.156 32.329 32.500 -0.025 0.000 0.714 62 K HN 0.286 nan 8.250 nan 0.000 0.438 63 K N 0.084 120.478 120.400 -0.011 0.000 2.148 63 K HA 0.028 4.348 4.320 0.000 0.000 0.204 63 K C 2.335 178.934 176.600 -0.001 0.000 1.050 63 K CA 1.188 57.473 56.287 -0.004 0.000 0.942 63 K CB -0.236 32.267 32.500 0.005 0.000 0.724 63 K HN 0.296 nan 8.250 nan 0.000 0.446 64 A N 1.117 123.938 122.820 0.002 0.000 2.014 64 A HA -0.047 4.274 4.320 0.000 0.000 0.218 64 A C 2.000 179.587 177.584 0.005 0.000 1.163 64 A CA 0.822 52.865 52.037 0.011 0.000 0.652 64 A CB -0.349 18.667 19.000 0.027 0.000 0.808 64 A HN 0.137 nan 8.150 nan 0.000 0.449 65 I N -0.280 120.275 120.570 -0.025 0.000 2.252 65 I HA -0.187 3.983 4.170 0.000 0.000 0.245 65 I C 2.335 178.445 176.117 -0.013 0.000 1.102 65 I CA 1.042 62.319 61.300 -0.039 0.000 1.385 65 I CB -0.188 37.731 38.000 -0.134 0.000 1.064 65 I HN 0.256 nan 8.210 nan 0.000 0.414 66 E N 0.592 120.784 120.200 -0.013 0.000 2.072 66 E HA -0.234 4.116 4.350 0.000 0.000 0.191 66 E C 2.143 178.753 176.600 0.016 0.000 0.985 66 E CA 0.955 57.356 56.400 0.002 0.000 0.801 66 E CB -0.407 29.292 29.700 -0.002 0.000 0.750 66 E HN 0.440 nan 8.360 nan 0.000 0.452 67 R N 0.407 120.915 120.500 0.014 0.000 2.091 67 R HA -0.151 4.189 4.340 0.000 0.000 0.238 67 R C 2.307 178.624 176.300 0.029 0.000 1.136 67 R CA 1.779 57.891 56.100 0.019 0.000 0.959 67 R CB -0.217 30.093 30.300 0.016 0.000 0.856 67 R HN 0.075 nan 8.270 nan 0.000 0.437 68 M N 1.078 120.698 119.600 0.033 0.000 2.132 68 M HA -0.086 4.395 4.480 0.000 0.000 0.263 68 M C 1.569 177.910 176.300 0.069 0.000 1.065 68 M CA 1.817 57.144 55.300 0.046 0.000 1.122 68 M CB 0.078 32.707 32.600 0.048 0.000 1.365 68 M HN 0.034 nan 8.290 nan 0.000 0.411 69 K N -0.188 120.255 120.400 0.072 0.000 2.148 69 K HA -0.125 4.196 4.320 0.000 0.000 0.204 69 K C 1.520 178.190 176.600 0.116 0.000 1.050 69 K CA 1.332 57.689 56.287 0.116 0.000 0.942 69 K CB -0.306 32.253 32.500 0.099 0.000 0.724 69 K HN 0.376 nan 8.250 nan 0.000 0.446 70 D N 0.319 120.757 120.400 0.064 0.000 2.117 70 D HA -0.113 4.527 4.640 0.000 0.000 0.197 70 D C 1.825 178.141 176.300 0.027 0.000 0.987 70 D CA 1.319 55.339 54.000 0.034 0.000 0.829 70 D CB -0.338 40.474 40.800 0.020 0.000 0.961 70 D HN 0.099 nan 8.370 nan 0.000 0.460 71 T N 1.073 115.652 114.554 0.041 0.000 2.777 71 T HA -0.019 4.331 4.350 0.000 0.000 0.266 71 T C 2.201 176.933 174.700 0.053 0.000 1.040 71 T CA 0.453 62.575 62.100 0.037 0.000 1.141 71 T CB -0.156 68.735 68.868 0.038 0.000 0.868 71 T HN 0.109 nan 8.240 nan 0.000 0.444 72 L N 0.497 121.777 121.223 0.095 0.000 2.056 72 L HA -0.041 4.299 4.340 0.000 0.000 0.207 72 L C 2.853 179.772 176.870 0.081 0.000 1.078 72 L CA 1.275 56.202 54.840 0.146 0.000 0.749 72 L CB -0.521 41.682 42.059 0.240 0.000 0.901 72 L HN 0.164 nan 8.230 nan 0.000 0.433 73 R N 0.769 121.230 120.500 -0.065 0.000 2.083 73 R HA -0.210 4.130 4.340 0.000 0.000 0.237 73 R C 2.378 178.587 176.300 -0.151 0.000 1.137 73 R CA 1.813 57.680 56.100 -0.388 0.000 0.951 73 R CB -0.311 29.729 30.300 -0.434 0.000 0.851 73 R HN 0.324 nan 8.270 nan 0.000 0.434 74 I N 0.413 120.939 120.570 -0.073 0.000 2.394 74 I HA -0.166 4.004 4.170 0.000 0.000 0.251 74 I C 2.115 178.214 176.117 -0.030 0.000 1.136 74 I CA 1.387 62.658 61.300 -0.049 0.000 1.425 74 I CB -0.128 37.853 38.000 -0.032 0.000 1.079 74 I HN 0.315 nan 8.210 nan 0.000 0.425 75 A N 0.299 123.121 122.820 0.004 0.000 1.902 75 A HA -0.310 4.011 4.320 0.000 0.000 0.217 75 A C 2.246 179.839 177.584 0.015 0.000 1.181 75 A CA 1.945 53.996 52.037 0.023 0.000 0.623 75 A CB -1.233 17.805 19.000 0.063 0.000 0.818 75 A HN 0.659 nan 8.150 nan 0.000 0.443 76 Y N 0.453 120.707 120.300 -0.076 0.000 2.114 76 Y HA -0.118 4.432 4.550 0.000 0.000 0.284 76 Y C 1.841 177.683 175.900 -0.098 0.000 1.143 76 Y CA 1.973 60.019 58.100 -0.091 0.000 1.135 76 Y CB -0.320 38.067 38.460 -0.122 0.000 0.980 76 Y HN 0.187 nan 8.280 nan 0.000 0.499 77 L N -0.214 120.883 121.223 -0.209 0.000 2.478 77 L HA -0.050 4.290 4.340 0.000 0.000 0.223 77 L C 1.799 178.547 176.870 -0.203 0.000 1.140 77 L CA 1.380 56.071 54.840 -0.249 0.000 0.842 77 L CB -0.516 41.484 42.059 -0.099 0.000 0.953 77 L HN 0.391 nan 8.230 nan 0.000 0.452 78 T N -4.966 109.495 114.554 -0.154 0.000 3.092 78 T HA 0.125 4.475 4.350 0.000 0.000 0.258 78 T C 0.552 175.186 174.700 -0.111 0.000 1.031 78 T CA -0.369 61.664 62.100 -0.111 0.000 0.925 78 T CB 0.021 68.850 68.868 -0.065 0.000 1.036 78 T HN 0.319 nan 8.240 nan 0.000 0.544 79 E N 0.683 120.785 120.200 -0.164 0.000 2.360 79 E HA -0.183 4.167 4.350 0.000 0.000 0.238 79 E C 0.219 176.794 176.600 -0.042 0.000 1.186 79 E CA 0.114 56.439 56.400 -0.125 0.000 0.719 79 E CB -2.085 27.546 29.700 -0.115 0.000 1.236 79 E HN 0.843 nan 8.360 nan 0.000 0.386 80 A N 1.441 124.249 122.820 -0.020 0.000 2.440 80 A HA 0.211 4.531 4.320 0.000 0.000 0.251 80 A C 0.470 178.086 177.584 0.053 0.000 1.089 80 A CA -0.050 51.995 52.037 0.014 0.000 0.779 80 A CB 0.529 19.539 19.000 0.017 0.000 1.022 80 A HN 0.240 nan 8.150 nan 0.000 0.492 81 K N 2.462 122.895 120.400 0.056 0.000 2.412 81 K HA 0.294 4.614 4.320 0.000 0.000 0.284 81 K C -0.674 175.984 176.600 0.096 0.000 1.046 81 K CA -0.148 56.190 56.287 0.085 0.000 0.999 81 K CB 0.238 32.773 32.500 0.058 0.000 0.941 81 K HN 0.447 nan 8.250 nan 0.000 0.474 82 V N 5.155 125.163 119.914 0.157 0.000 2.455 82 V HA -0.002 4.118 4.120 0.000 0.000 0.273 82 V C 1.359 177.482 176.094 0.048 0.000 1.045 82 V CA -0.006 62.374 62.300 0.133 0.000 0.976 82 V CB 1.116 33.099 31.823 0.267 0.000 0.993 82 V HN 0.950 nan 8.190 nan 0.000 0.475 83 E N 4.696 124.904 120.200 0.013 0.000 2.011 83 E HA 0.034 4.385 4.350 0.000 0.000 0.191 83 E C 0.342 176.912 176.600 -0.051 0.000 0.980 83 E CA 0.797 57.188 56.400 -0.015 0.000 0.814 83 E CB 0.395 30.088 29.700 -0.011 0.000 0.775 83 E HN 0.655 nan 8.360 nan 0.000 0.454 84 K N 0.028 120.394 120.400 -0.057 0.000 2.443 84 K HA 0.513 4.834 4.320 0.000 0.000 0.251 84 K C -1.106 175.426 176.600 -0.113 0.000 0.972 84 K CA -0.605 55.632 56.287 -0.085 0.000 0.833 84 K CB 2.319 34.781 32.500 -0.064 0.000 1.317 84 K HN 0.034 nan 8.250 nan 0.000 0.441 85 L N 1.244 122.369 121.223 -0.163 0.000 2.365 85 L HA 0.466 4.807 4.340 0.000 0.000 0.273 85 L C -0.780 175.998 176.870 -0.154 0.000 1.000 85 L CA -1.064 53.645 54.840 -0.218 0.000 0.819 85 L CB 1.915 43.687 42.059 -0.478 0.000 1.284 85 L HN 0.696 nan 8.230 nan 0.000 0.418 86 c N 4.993 123.491 118.600 -0.170 0.000 2.330 86 c HA 0.787 5.357 4.570 0.000 0.000 0.344 86 c C 0.052 173.992 174.090 -0.249 0.000 1.273 86 c CA -0.354 55.860 56.329 -0.192 0.000 1.879 86 c CB 0.258 42.623 42.510 -0.242 0.000 2.376 86 c HN 0.620 nan 8.230 nan 0.000 0.534 87 V N 4.492 124.299 119.914 -0.178 0.000 3.007 87 V HA 0.677 4.798 4.120 0.000 0.000 0.311 87 V C -1.000 175.010 176.094 -0.139 0.000 1.120 87 V CA -0.860 61.385 62.300 -0.092 0.000 0.980 87 V CB 1.668 33.618 31.823 0.211 0.000 1.033 87 V HN 0.936 nan 8.190 nan 0.000 0.429 88 W N 3.445 124.768 121.300 0.038 0.000 2.322 88 W HA 0.354 5.014 4.660 0.001 0.000 0.307 88 W C 0.528 176.974 176.519 -0.122 0.000 1.220 88 W CA 0.073 57.408 57.345 -0.015 0.000 1.210 88 W CB 1.480 30.935 29.460 -0.008 0.000 1.223 88 W HN 1.041 nan 8.180 nan 0.000 0.511 89 N N 0.875 119.553 118.700 -0.037 0.000 2.205 89 N HA -0.140 4.600 4.740 0.000 0.000 0.201 89 N C 0.390 175.775 175.510 -0.209 0.000 1.128 89 N CA 0.054 52.818 53.050 -0.477 0.000 0.867 89 N CB -0.478 37.813 38.487 -0.327 0.000 0.996 89 N HN 0.245 nan 8.380 nan 0.000 0.503 90 N N 0.335 119.028 118.700 -0.012 0.000 2.362 90 N HA 0.022 4.762 4.740 0.000 0.000 0.204 90 N C -0.544 174.978 175.510 0.021 0.000 1.166 90 N CA 0.117 53.176 53.050 0.015 0.000 0.831 90 N CB 0.203 38.712 38.487 0.037 0.000 1.008 90 N HN 0.008 nan 8.380 nan 0.000 0.472 91 K N -0.205 120.216 120.400 0.035 0.000 2.375 91 K HA 0.446 4.767 4.320 0.000 0.000 0.249 91 K C -0.919 175.774 176.600 0.155 0.000 0.942 91 K CA -0.398 55.937 56.287 0.080 0.000 0.806 91 K CB 2.009 34.572 32.500 0.104 0.000 1.227 91 K HN -0.063 nan 8.250 nan 0.000 0.430 92 T N 3.354 117.985 114.554 0.128 0.000 2.809 92 T HA 0.409 4.759 4.350 0.000 0.000 0.284 92 T C -2.268 172.482 174.700 0.083 0.000 0.992 92 T CA -1.347 60.834 62.100 0.134 0.000 0.957 92 T CB 1.516 70.437 68.868 0.088 0.000 0.942 92 T HN 0.290 nan 8.240 nan 0.000 0.439 93 P HA 0.218 nan 4.420 nan 0.000 0.271 93 P C -0.236 177.217 177.300 0.255 0.000 1.244 93 P CA -0.517 62.634 63.100 0.085 0.000 0.793 93 P CB 0.317 32.010 31.700 -0.012 0.000 0.984 94 H N -0.875 118.253 119.070 0.097 0.000 2.972 94 H HA 0.312 4.869 4.556 0.000 0.000 0.343 94 H C 0.362 175.875 175.328 0.309 0.000 1.054 94 H CA -0.057 56.134 56.048 0.238 0.000 1.412 94 H CB -0.415 29.543 29.762 0.327 0.000 1.385 94 H HN 0.411 nan 8.280 nan 0.000 0.600 95 A N 4.642 127.720 122.820 0.429 0.000 2.274 95 A HA 0.392 4.712 4.320 0.000 0.000 0.309 95 A C 0.279 178.108 177.584 0.407 0.000 1.226 95 A CA -0.723 51.563 52.037 0.416 0.000 0.853 95 A CB 0.093 19.347 19.000 0.423 0.000 1.146 95 A HN 0.708 nan 8.150 nan 0.000 0.518 96 I N 2.194 122.934 120.570 0.282 0.000 2.618 96 I HA 0.149 4.319 4.170 0.000 0.000 0.284 96 I C 1.283 177.468 176.117 0.113 0.000 1.146 96 I CA 0.349 61.717 61.300 0.114 0.000 1.425 96 I CB 1.383 39.430 38.000 0.078 0.000 1.383 96 I HN 0.795 nan 8.210 nan 0.000 0.562 97 A N 5.235 127.925 122.820 -0.217 0.000 2.026 97 A HA 0.733 5.053 4.320 0.000 0.000 0.201 97 A C 0.684 178.123 177.584 -0.241 0.000 1.318 97 A CA 0.612 52.389 52.037 -0.432 0.000 0.857 97 A CB 0.379 18.625 19.000 -1.258 0.000 0.939 97 A HN 0.752 nan 8.150 nan 0.000 0.476 98 A N -0.746 121.948 122.820 -0.210 0.000 2.604 98 A HA 0.676 4.996 4.320 0.000 0.000 0.295 98 A C -1.311 176.210 177.584 -0.105 0.000 1.067 98 A CA -0.242 51.715 52.037 -0.134 0.000 0.683 98 A CB 0.770 19.680 19.000 -0.149 0.000 1.281 98 A HN 0.692 nan 8.150 nan 0.000 0.407 99 I N 1.270 121.803 120.570 -0.061 0.000 2.608 99 I HA 0.725 4.895 4.170 0.000 0.000 0.295 99 I C -0.232 175.867 176.117 -0.030 0.000 1.049 99 I CA -0.375 60.898 61.300 -0.044 0.000 1.063 99 I CB 2.250 40.245 38.000 -0.008 0.000 1.248 99 I HN 0.875 nan 8.210 nan 0.000 0.424 100 S N 7.297 122.980 115.700 -0.028 0.000 2.513 100 S HA 0.756 5.226 4.470 0.000 0.000 0.299 100 S C -0.880 173.720 174.600 -0.000 0.000 1.087 100 S CA -0.852 57.339 58.200 -0.016 0.000 1.012 100 S CB 1.877 65.063 63.200 -0.023 0.000 1.044 100 S HN 0.637 nan 8.310 nan 0.000 0.485 101 M N 2.276 121.880 119.600 0.007 0.000 2.327 101 M HA 0.772 5.252 4.480 0.000 0.000 0.298 101 M C -0.670 175.636 176.300 0.011 0.000 1.065 101 M CA -0.517 54.794 55.300 0.017 0.000 0.916 101 M CB 2.365 34.980 32.600 0.025 0.000 1.630 101 M HN 1.030 nan 8.290 nan 0.000 0.442 102 A N 2.482 125.310 122.820 0.012 0.000 2.612 102 A HA 0.886 5.207 4.320 0.000 0.000 0.293 102 A C -0.868 176.723 177.584 0.012 0.000 1.075 102 A CA -0.754 51.288 52.037 0.008 0.000 0.680 102 A CB 1.296 20.297 19.000 0.003 0.000 1.279 102 A HN 0.864 nan 8.150 nan 0.000 0.411 103 N N 0.000 118.706 118.700 0.009 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.056 53.050 0.010 0.000 0.885 103 N CB 0.000 38.493 38.487 0.010 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667