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 3mwz_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELALRGGYRE RSNQDDPEYL EXAHYATSTW SAQQPGKTHF DTVVEVXKVE DATA SEQUENCE TQTVAGTNYR LTLKVAESTc ELTSTYNKDT cQANANAAQR TcTTVIYRNX DATA SEQUENCE QGEKSINSFE cAAA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.169 176.600 -0.719 0.000 1.382 2 E CA 0.000 55.986 56.400 -0.691 0.000 0.976 2 E CB 0.000 29.531 29.700 -0.282 0.000 0.812 3 L N 3.063 124.066 121.223 -0.367 0.000 2.404 3 L HA 0.883 5.223 4.340 -0.001 0.000 0.272 3 L C -1.515 175.307 176.870 -0.081 0.000 0.980 3 L CA -0.471 54.288 54.840 -0.135 0.000 0.836 3 L CB 1.347 43.434 42.059 0.047 0.000 1.238 3 L HN 0.657 nan 8.230 nan 0.000 0.408 4 A N 5.803 128.580 122.820 -0.073 0.000 2.267 4 A HA 0.779 5.099 4.320 -0.001 0.000 0.315 4 A C -1.441 176.117 177.584 -0.044 0.000 1.297 4 A CA -0.385 51.624 52.037 -0.047 0.000 0.865 4 A CB 1.093 20.066 19.000 -0.044 0.000 1.165 4 A HN 0.572 nan 8.150 nan 0.000 0.513 5 L N 1.952 123.150 121.223 -0.042 0.000 2.549 5 L HA 0.463 4.803 4.340 -0.001 0.000 0.259 5 L C -0.653 176.204 176.870 -0.022 0.000 0.934 5 L CA -0.179 54.633 54.840 -0.047 0.000 0.865 5 L CB 2.075 44.081 42.059 -0.088 0.000 1.352 5 L HN 0.769 nan 8.230 nan 0.000 0.410 6 R N 3.119 123.614 120.500 -0.008 0.000 2.216 6 R HA 0.682 5.021 4.340 -0.001 0.000 0.332 6 R C 0.418 176.726 176.300 0.014 0.000 1.056 6 R CA 0.171 56.280 56.100 0.014 0.000 0.901 6 R CB 0.730 31.036 30.300 0.010 0.000 1.039 6 R HN 0.959 nan 8.270 nan 0.000 0.456 7 G N 1.189 110.018 108.800 0.048 0.000 2.741 7 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.222 7 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.222 7 G C 0.596 175.498 174.900 0.003 0.000 1.364 7 G CA -0.054 45.077 45.100 0.052 0.000 0.866 7 G HN 1.103 nan 8.290 nan 0.000 0.555 8 G N -2.521 106.279 108.800 0.000 0.000 2.157 8 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.248 8 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.248 8 G C 0.481 175.322 174.900 -0.098 0.000 0.979 8 G CA 1.133 46.198 45.100 -0.059 0.000 0.650 8 G HN 1.653 nan 8.290 nan 0.000 0.529 9 Y N 0.912 121.195 120.300 -0.027 0.000 2.411 9 Y HA 0.562 5.112 4.550 -0.001 0.000 0.333 9 Y C 1.413 177.294 175.900 -0.032 0.000 1.186 9 Y CA 0.085 58.164 58.100 -0.035 0.000 1.381 9 Y CB 0.647 39.084 38.460 -0.038 0.000 1.273 9 Y HN 0.135 nan 8.280 nan 0.000 0.546 10 R N 2.370 122.957 120.500 0.145 0.000 2.437 10 R HA 0.216 4.556 4.340 -0.001 0.000 0.310 10 R C -0.776 175.563 176.300 0.064 0.000 0.955 10 R CA -0.982 55.163 56.100 0.074 0.000 0.851 10 R CB 1.708 32.031 30.300 0.037 0.000 1.161 10 R HN 0.664 nan 8.270 nan 0.000 0.446 11 E N 3.114 123.331 120.200 0.028 0.000 2.384 11 E HA 0.027 4.376 4.350 -0.001 0.000 0.266 11 E C -0.471 176.122 176.600 -0.012 0.000 1.012 11 E CA -0.150 56.243 56.400 -0.010 0.000 0.901 11 E CB 0.639 30.326 29.700 -0.022 0.000 0.967 11 E HN 0.215 nan 8.360 nan 0.000 0.435 12 R N 2.217 122.682 120.500 -0.058 0.000 2.854 12 R HA 0.284 4.624 4.340 -0.001 0.000 0.271 12 R C -0.656 175.604 176.300 -0.066 0.000 0.996 12 R CA -0.845 55.229 56.100 -0.042 0.000 0.961 12 R CB 1.699 31.957 30.300 -0.071 0.000 1.182 12 R HN 0.493 nan 8.270 nan 0.000 0.479 13 S N 1.186 116.901 115.700 0.025 0.000 2.523 13 S HA 0.007 4.476 4.470 -0.001 0.000 0.275 13 S C 1.160 175.814 174.600 0.091 0.000 1.281 13 S CA -0.593 57.630 58.200 0.039 0.000 1.050 13 S CB 0.407 63.645 63.200 0.063 0.000 0.937 13 S HN 0.617 nan 8.310 nan 0.000 0.492 14 N N 4.381 123.113 118.700 0.052 0.000 2.573 14 N HA -0.095 4.644 4.740 -0.001 0.000 0.187 14 N C 0.884 176.490 175.510 0.159 0.000 1.107 14 N CA 0.836 53.963 53.050 0.129 0.000 0.918 14 N CB -0.141 38.382 38.487 0.060 0.000 0.966 14 N HN 0.644 nan 8.380 nan 0.000 0.448 15 Q N -0.248 119.623 119.800 0.118 0.000 2.408 15 Q HA 0.053 4.393 4.340 -0.001 0.000 0.205 15 Q C 0.235 176.293 176.000 0.096 0.000 0.919 15 Q CA 0.474 56.331 55.803 0.090 0.000 0.932 15 Q CB 0.310 29.083 28.738 0.059 0.000 1.058 15 Q HN 0.435 nan 8.270 nan 0.000 0.517 16 D N 0.465 120.953 120.400 0.146 0.000 2.354 16 D HA 0.028 4.667 4.640 -0.001 0.000 0.209 16 D C -0.195 176.142 176.300 0.062 0.000 1.015 16 D CA 0.631 54.703 54.000 0.118 0.000 0.867 16 D CB 0.561 41.454 40.800 0.155 0.000 0.933 16 D HN 0.032 nan 8.370 nan 0.000 0.520 17 D N -1.030 119.383 120.400 0.023 0.000 2.861 17 D HA 0.069 4.709 4.640 -0.001 0.000 0.216 17 D C -2.146 174.032 176.300 -0.203 0.000 1.323 17 D CA -1.213 52.672 54.000 -0.192 0.000 0.917 17 D CB 2.522 43.020 40.800 -0.503 0.000 1.582 17 D HN -0.203 nan 8.370 nan 0.000 0.576 18 P HA -0.050 nan 4.420 nan 0.000 0.230 18 P C 0.985 178.215 177.300 -0.116 0.000 1.158 18 P CA 0.531 63.586 63.100 -0.075 0.000 0.769 18 P CB 0.651 32.321 31.700 -0.051 0.000 0.807 19 E N -0.785 119.258 120.200 -0.261 0.000 2.204 19 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 19 E C 1.512 177.994 176.600 -0.198 0.000 0.989 19 E CA 0.702 56.946 56.400 -0.260 0.000 0.824 19 E CB -0.250 29.244 29.700 -0.343 0.000 0.756 19 E HN 0.211 nan 8.360 nan 0.000 0.477 20 Y N 0.095 120.364 120.300 -0.052 0.000 2.165 20 Y HA -0.216 4.333 4.550 -0.001 0.000 0.286 20 Y C 2.162 178.067 175.900 0.009 0.000 1.155 20 Y CA 0.804 58.881 58.100 -0.038 0.000 1.164 20 Y CB -0.768 37.696 38.460 0.007 0.000 0.978 20 Y HN 0.157 nan 8.280 nan 0.000 0.513 21 L N 0.486 121.818 121.223 0.183 0.000 2.056 21 L HA -0.071 4.269 4.340 -0.001 0.000 0.207 21 L C 1.038 178.048 176.870 0.234 0.000 1.078 21 L CA 1.173 56.122 54.840 0.182 0.000 0.749 21 L CB -0.771 41.393 42.059 0.175 0.000 0.901 21 L HN 0.154 nan 8.230 nan 0.000 0.433 25 H N -1.120 118.049 119.070 0.164 0.000 2.357 25 H HA -0.118 4.438 4.556 -0.001 0.000 0.301 25 H C 1.996 177.371 175.328 0.078 0.000 1.082 25 H CA 2.303 58.449 56.048 0.163 0.000 1.342 25 H CB -0.301 29.611 29.762 0.250 0.000 1.389 25 H HN 0.690 nan 8.280 nan 0.000 0.511 26 Y N 1.489 121.879 120.300 0.149 0.000 2.128 26 Y HA -0.236 4.313 4.550 -0.001 0.000 0.284 26 Y C 2.590 178.515 175.900 0.041 0.000 1.154 26 Y CA 1.697 59.835 58.100 0.064 0.000 1.149 26 Y CB -0.575 37.925 38.460 0.066 0.000 0.976 26 Y HN 0.099 nan 8.280 nan 0.000 0.505 27 A N -0.320 122.349 122.820 -0.251 0.000 1.898 27 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 27 A C 2.225 179.674 177.584 -0.225 0.000 1.181 27 A CA 2.168 54.025 52.037 -0.300 0.000 0.620 27 A CB -1.341 17.736 19.000 0.128 0.000 0.819 27 A HN 0.549 nan 8.150 nan 0.000 0.442 28 T N 0.560 115.083 114.554 -0.053 0.000 2.737 28 T HA -0.136 4.213 4.350 -0.001 0.000 0.265 28 T C 2.391 177.001 174.700 -0.151 0.000 1.038 28 T CA 1.992 64.041 62.100 -0.086 0.000 1.144 28 T CB -0.436 68.486 68.868 0.090 0.000 0.866 28 T HN 0.772 nan 8.240 nan 0.000 0.434 29 S N 1.254 116.773 115.700 -0.300 0.000 2.368 29 S HA -0.124 4.345 4.470 -0.001 0.000 0.224 29 S C 2.179 176.720 174.600 -0.098 0.000 1.029 29 S CA 1.478 59.444 58.200 -0.390 0.000 0.988 29 S CB -1.088 61.359 63.200 -1.256 0.000 0.838 29 S HN 0.427 nan 8.310 nan 0.000 0.462 30 T N 0.729 115.167 114.554 -0.194 0.000 2.737 30 T HA -0.084 4.265 4.350 -0.001 0.000 0.265 30 T C 1.194 175.807 174.700 -0.144 0.000 1.038 30 T CA 1.375 63.385 62.100 -0.151 0.000 1.144 30 T CB -0.562 68.136 68.868 -0.283 0.000 0.866 30 T HN 0.708 nan 8.240 nan 0.000 0.434 31 W N 2.593 123.626 121.300 -0.444 0.000 2.355 31 W HA -0.222 4.439 4.660 0.001 0.000 0.309 31 W C 2.705 179.010 176.519 -0.356 0.000 1.206 31 W CA 1.895 58.938 57.345 -0.502 0.000 1.284 31 W CB -0.512 28.299 29.460 -1.081 0.000 1.145 31 W HN 0.306 nan 8.180 nan 0.000 0.502 32 S N 0.499 116.074 115.700 -0.207 0.000 2.402 32 S HA -0.133 4.336 4.470 -0.001 0.000 0.229 32 S C 1.973 176.323 174.600 -0.417 0.000 1.021 32 S CA 1.221 59.201 58.200 -0.366 0.000 0.974 32 S CB -1.207 62.017 63.200 0.040 0.000 0.800 32 S HN 0.367 nan 8.310 nan 0.000 0.484 33 A N 1.453 124.094 122.820 -0.298 0.000 2.070 33 A HA -0.073 4.247 4.320 -0.001 0.000 0.220 33 A C 2.183 179.583 177.584 -0.307 0.000 1.159 33 A CA 1.331 53.175 52.037 -0.321 0.000 0.656 33 A CB -0.596 18.315 19.000 -0.149 0.000 0.800 33 A HN 0.694 nan 8.150 nan 0.000 0.453 34 Q N -0.540 119.043 119.800 -0.362 0.000 2.392 34 Q HA 0.054 4.394 4.340 -0.001 0.000 0.203 34 Q C -0.151 175.613 176.000 -0.394 0.000 0.917 34 Q CA 0.012 55.617 55.803 -0.330 0.000 0.939 34 Q CB 0.233 28.793 28.738 -0.296 0.000 1.063 34 Q HN 0.535 nan 8.270 nan 0.000 0.516 35 Q N 1.394 120.879 119.800 -0.525 0.000 2.261 35 Q HA 0.271 4.610 4.340 -0.001 0.000 0.252 35 Q C -2.265 173.559 176.000 -0.294 0.000 0.915 35 Q CA -2.126 53.379 55.803 -0.497 0.000 0.915 35 Q CB 0.320 28.628 28.738 -0.715 0.000 1.204 35 Q HN 0.024 nan 8.270 nan 0.000 0.421 36 P HA 0.152 nan 4.420 nan 0.000 0.271 36 P C 0.654 177.886 177.300 -0.114 0.000 1.216 36 P CA 0.405 63.423 63.100 -0.137 0.000 0.776 36 P CB 0.617 32.258 31.700 -0.099 0.000 0.881 37 G N 0.880 109.625 108.800 -0.092 0.000 2.212 37 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.266 37 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.266 37 G C 0.363 175.223 174.900 -0.066 0.000 0.978 37 G CA 0.322 45.382 45.100 -0.065 0.000 0.632 37 G HN 0.666 nan 8.290 nan 0.000 0.537 38 K N 1.273 121.611 120.400 -0.104 0.000 2.350 38 K HA 0.553 4.873 4.320 -0.001 0.000 0.279 38 K C 1.705 178.247 176.600 -0.095 0.000 1.027 38 K CA 0.827 57.053 56.287 -0.103 0.000 0.969 38 K CB 0.813 33.203 32.500 -0.182 0.000 0.954 38 K HN 0.363 nan 8.250 nan 0.000 0.474 39 T N -0.322 114.220 114.554 -0.020 0.000 2.978 39 T HA 0.193 4.542 4.350 -0.001 0.000 0.248 39 T C 0.043 174.651 174.700 -0.154 0.000 1.018 39 T CA 0.089 62.168 62.100 -0.036 0.000 1.026 39 T CB -0.188 68.740 68.868 0.100 0.000 1.032 39 T HN 0.550 nan 8.240 nan 0.000 0.485 40 H N -0.513 118.502 119.070 -0.092 0.000 2.679 40 H HA 0.603 5.160 4.556 0.001 0.000 0.367 40 H C -1.036 174.253 175.328 -0.064 0.000 1.162 40 H CA -1.428 54.597 56.048 -0.039 0.000 1.181 40 H CB 0.819 30.615 29.762 0.058 0.000 1.693 40 H HN 0.078 nan 8.280 nan 0.000 0.538 41 F N 1.311 121.372 119.950 0.184 0.000 2.563 41 F HA 0.034 4.559 4.527 -0.002 0.000 0.363 41 F C 0.873 176.790 175.800 0.196 0.000 1.123 41 F CA 0.431 58.527 58.000 0.160 0.000 1.307 41 F CB 0.336 39.501 39.000 0.275 0.000 1.115 41 F HN 0.444 nan 8.300 nan 0.000 0.592 42 D N 0.727 121.332 120.400 0.343 0.000 2.329 42 D HA 0.267 4.907 4.640 -0.001 0.000 0.246 42 D C 0.142 176.638 176.300 0.326 0.000 1.111 42 D CA 0.121 54.303 54.000 0.304 0.000 0.941 42 D CB 1.531 42.511 40.800 0.300 0.000 1.169 42 D HN 0.459 nan 8.370 nan 0.000 0.441 43 T N -0.665 114.061 114.554 0.287 0.000 2.865 43 T HA 0.422 4.771 4.350 -0.001 0.000 0.294 43 T C -1.163 173.628 174.700 0.151 0.000 1.119 43 T CA -0.648 61.639 62.100 0.313 0.000 1.007 43 T CB 1.176 70.281 68.868 0.395 0.000 1.225 43 T HN -0.022 nan 8.240 nan 0.000 0.515 44 V N 3.844 123.775 119.914 0.027 0.000 2.385 44 V HA 0.243 4.363 4.120 -0.001 0.000 0.269 44 V C 1.331 177.423 176.094 -0.002 0.000 1.043 44 V CA -0.175 62.061 62.300 -0.107 0.000 0.906 44 V CB 0.975 32.530 31.823 -0.446 0.000 0.995 44 V HN 0.838 nan 8.190 nan 0.000 0.467 45 V N 3.439 123.365 119.914 0.021 0.000 2.346 45 V HA 0.066 4.186 4.120 -0.001 0.000 0.244 45 V C 0.834 176.942 176.094 0.024 0.000 1.037 45 V CA 1.358 63.680 62.300 0.037 0.000 1.029 45 V CB -0.062 31.780 31.823 0.032 0.000 0.663 45 V HN 0.951 nan 8.190 nan 0.000 0.454 46 E N -1.168 119.032 120.200 0.000 0.000 2.352 46 E HA 0.432 4.782 4.350 -0.001 0.000 0.280 46 E C -1.491 175.097 176.600 -0.020 0.000 0.930 46 E CA -0.393 56.007 56.400 0.000 0.000 0.765 46 E CB 2.538 32.239 29.700 0.001 0.000 1.219 46 E HN -0.017 nan 8.360 nan 0.000 0.434 50 V N 2.807 122.611 119.914 -0.184 0.000 2.531 50 V HA 0.504 4.623 4.120 -0.001 0.000 0.301 50 V C -1.026 174.947 176.094 -0.203 0.000 1.034 50 V CA -0.646 61.490 62.300 -0.273 0.000 0.865 50 V CB 1.752 33.226 31.823 -0.582 0.000 0.995 50 V HN 0.774 nan 8.190 nan 0.000 0.424 51 E N 2.001 122.119 120.200 -0.138 0.000 2.314 51 E HA 0.710 5.060 4.350 -0.001 0.000 0.272 51 E C -0.867 175.831 176.600 0.164 0.000 0.884 51 E CA -0.761 55.627 56.400 -0.019 0.000 0.753 51 E CB 2.767 32.386 29.700 -0.136 0.000 1.213 51 E HN 0.812 nan 8.360 nan 0.000 0.432 52 T N -0.459 114.231 114.554 0.228 0.000 2.906 52 T HA 0.534 4.884 4.350 -0.001 0.000 0.295 52 T C -0.667 174.017 174.700 -0.026 0.000 1.061 52 T CA -0.876 61.299 62.100 0.125 0.000 1.000 52 T CB 1.912 70.753 68.868 -0.045 0.000 1.103 52 T HN 0.380 nan 8.240 nan 0.000 0.486 53 Q N 0.536 120.173 119.800 -0.272 0.000 2.305 53 Q HA 0.586 4.925 4.340 -0.001 0.000 0.271 53 Q C -1.530 174.315 176.000 -0.258 0.000 1.046 53 Q CA -0.670 54.878 55.803 -0.424 0.000 0.798 53 Q CB 2.445 30.679 28.738 -0.840 0.000 1.286 53 Q HN 0.883 nan 8.270 nan 0.000 0.435 54 T N 1.913 116.362 114.554 -0.176 0.000 2.881 54 T HA 0.445 4.794 4.350 -0.001 0.000 0.290 54 T C -0.130 174.523 174.700 -0.077 0.000 1.000 54 T CA -0.350 61.680 62.100 -0.116 0.000 0.978 54 T CB 1.794 70.607 68.868 -0.092 0.000 0.997 54 T HN 0.360 nan 8.240 nan 0.000 0.443 55 V N 1.374 121.262 119.914 -0.043 0.000 3.949 55 V HA 0.451 4.571 4.120 -0.001 0.000 0.195 55 V C 1.957 178.048 176.094 -0.006 0.000 1.114 55 V CA 0.685 62.972 62.300 -0.022 0.000 1.384 55 V CB -0.517 31.300 31.823 -0.011 0.000 1.685 55 V HN 0.887 nan 8.190 nan 0.000 0.492 56 A N -0.036 122.794 122.820 0.016 0.000 1.909 56 A HA 0.534 4.854 4.320 -0.001 0.000 0.210 56 A C 1.484 179.072 177.584 0.007 0.000 1.273 56 A CA 0.977 53.023 52.037 0.016 0.000 0.654 56 A CB -0.993 18.025 19.000 0.031 0.000 0.945 56 A HN 0.617 nan 8.150 nan 0.000 0.471 57 G N -1.189 107.633 108.800 0.037 0.000 2.563 57 G HA2 0.481 4.441 3.960 -0.001 0.000 0.283 57 G HA3 0.481 4.441 3.960 -0.001 0.000 0.283 57 G C -0.620 174.246 174.900 -0.057 0.000 1.309 57 G CA 0.250 45.323 45.100 -0.044 0.000 1.022 57 G HN 0.241 nan 8.290 nan 0.000 0.501 58 T N 0.710 115.164 114.554 -0.167 0.000 2.916 58 T HA 0.353 4.702 4.350 -0.001 0.000 0.298 58 T C -0.655 173.912 174.700 -0.223 0.000 1.031 58 T CA -0.623 61.335 62.100 -0.236 0.000 0.993 58 T CB 1.401 70.034 68.868 -0.393 0.000 1.045 58 T HN 0.361 nan 8.240 nan 0.000 0.454 59 N N 1.902 120.512 118.700 -0.149 0.000 2.434 59 N HA 0.335 5.075 4.740 -0.001 0.000 0.272 59 N C -1.324 174.113 175.510 -0.122 0.000 1.040 59 N CA -0.228 52.828 53.050 0.010 0.000 0.956 59 N CB 0.614 39.177 38.487 0.127 0.000 1.108 59 N HN 0.521 nan 8.380 nan 0.000 0.481 60 Y N 0.809 121.240 120.300 0.218 0.000 2.369 60 Y HA 0.302 4.852 4.550 -0.000 0.000 0.337 60 Y C 0.798 176.780 175.900 0.137 0.000 0.961 60 Y CA -0.731 57.482 58.100 0.189 0.000 1.186 60 Y CB 1.015 39.586 38.460 0.185 0.000 1.139 60 Y HN 0.219 nan 8.280 nan 0.000 0.494 61 R N 4.877 125.481 120.500 0.172 0.000 2.198 61 R HA 0.548 4.887 4.340 -0.001 0.000 0.339 61 R C -1.660 174.581 176.300 -0.099 0.000 1.020 61 R CA -0.291 55.773 56.100 -0.060 0.000 0.864 61 R CB 0.225 30.266 30.300 -0.432 0.000 1.105 61 R HN 0.727 nan 8.270 nan 0.000 0.463 62 L N 4.030 125.204 121.223 -0.082 0.000 2.313 62 L HA 0.421 4.760 4.340 -0.001 0.000 0.283 62 L C -0.307 176.461 176.870 -0.170 0.000 1.013 62 L CA -0.851 53.928 54.840 -0.102 0.000 0.816 62 L CB 2.181 44.218 42.059 -0.036 0.000 1.236 62 L HN 0.592 nan 8.230 nan 0.000 0.419 63 T N 4.873 119.328 114.554 -0.164 0.000 2.743 63 T HA 0.605 4.954 4.350 -0.001 0.000 0.292 63 T C -0.102 174.511 174.700 -0.146 0.000 0.972 63 T CA -0.311 61.684 62.100 -0.176 0.000 0.967 63 T CB 0.630 69.405 68.868 -0.155 0.000 0.926 63 T HN 0.282 nan 8.240 nan 0.000 0.459 64 L N 2.549 123.670 121.223 -0.170 0.000 2.342 64 L HA 0.644 4.984 4.340 -0.001 0.000 0.271 64 L C -0.047 176.759 176.870 -0.106 0.000 1.008 64 L CA -1.328 53.435 54.840 -0.128 0.000 0.818 64 L CB 1.977 43.950 42.059 -0.142 0.000 1.296 64 L HN 0.316 nan 8.230 nan 0.000 0.427 65 K N 1.346 121.707 120.400 -0.064 0.000 2.211 65 K HA 0.614 4.934 4.320 -0.001 0.000 0.275 65 K C -1.158 175.432 176.600 -0.016 0.000 1.024 65 K CA -0.266 55.997 56.287 -0.040 0.000 0.887 65 K CB 1.414 33.900 32.500 -0.023 0.000 1.084 65 K HN 0.323 nan 8.250 nan 0.000 0.463 66 V N 2.448 122.363 119.914 0.003 0.000 2.823 66 V HA 0.903 5.023 4.120 -0.001 0.000 0.312 66 V C -0.782 175.353 176.094 0.068 0.000 1.072 66 V CA -0.755 61.574 62.300 0.049 0.000 0.937 66 V CB 1.749 33.617 31.823 0.075 0.000 1.013 66 V HN 0.921 nan 8.190 nan 0.000 0.430 67 A N 2.168 125.047 122.820 0.097 0.000 2.609 67 A HA 0.712 5.032 4.320 -0.001 0.000 0.291 67 A C -0.702 176.958 177.584 0.128 0.000 1.096 67 A CA -0.649 51.445 52.037 0.095 0.000 0.684 67 A CB 1.388 20.429 19.000 0.068 0.000 1.282 67 A HN 0.826 nan 8.150 nan 0.000 0.412 68 E N 0.894 121.157 120.200 0.106 0.000 2.415 68 E HA 0.313 4.663 4.350 -0.001 0.000 0.263 68 E C 0.666 177.340 176.600 0.123 0.000 0.995 68 E CA 0.366 56.835 56.400 0.114 0.000 0.915 68 E CB 0.454 30.178 29.700 0.040 0.000 0.951 68 E HN 0.770 nan 8.360 nan 0.000 0.449 69 S N 2.344 118.168 115.700 0.207 0.000 2.655 69 S HA 0.100 4.570 4.470 -0.001 0.000 0.265 69 S C 0.946 175.666 174.600 0.199 0.000 1.240 69 S CA 0.002 58.335 58.200 0.223 0.000 0.986 69 S CB 1.413 64.816 63.200 0.338 0.000 0.985 69 S HN 0.627 nan 8.310 nan 0.000 0.562 70 T N -2.205 112.460 114.554 0.186 0.000 3.144 70 T HA 0.241 4.591 4.350 -0.001 0.000 0.249 70 T C 0.301 175.181 174.700 0.300 0.000 1.089 70 T CA -0.436 61.781 62.100 0.196 0.000 0.989 70 T CB -1.260 67.670 68.868 0.105 0.000 0.992 70 T HN 0.503 nan 8.240 nan 0.000 0.540 71 c N 2.660 121.470 118.600 0.350 0.000 2.281 71 c HA 0.472 5.042 4.570 -0.001 0.000 0.325 71 c C 0.677 174.939 174.090 0.287 0.000 1.282 71 c CA -1.214 55.298 56.329 0.306 0.000 1.640 71 c CB 0.233 42.908 42.510 0.275 0.000 2.288 71 c HN 0.552 nan 8.230 nan 0.000 0.507 72 E N 1.570 121.768 120.200 -0.003 0.000 2.390 72 E HA 0.075 4.424 4.350 -0.001 0.000 0.261 72 E C 0.614 177.153 176.600 -0.102 0.000 1.076 72 E CA -0.239 55.982 56.400 -0.299 0.000 0.905 72 E CB 0.677 30.191 29.700 -0.310 0.000 0.984 72 E HN 0.596 nan 8.360 nan 0.000 0.427 73 L N 1.626 122.638 121.223 -0.351 0.000 2.353 73 L HA -0.155 4.185 4.340 -0.001 0.000 0.220 73 L C 2.293 179.058 176.870 -0.175 0.000 1.133 73 L CA 1.226 55.734 54.840 -0.553 0.000 0.798 73 L CB -0.608 41.105 42.059 -0.577 0.000 0.922 73 L HN 0.680 nan 8.230 nan 0.000 0.445 74 T N -4.119 110.382 114.554 -0.089 0.000 3.118 74 T HA 0.013 4.363 4.350 -0.001 0.000 0.260 74 T C 0.975 175.709 174.700 0.056 0.000 1.139 74 T CA 0.312 62.400 62.100 -0.020 0.000 1.085 74 T CB -0.222 68.620 68.868 -0.043 0.000 0.934 74 T HN 0.336 nan 8.240 nan 0.000 0.518 75 S N 0.882 116.660 115.700 0.130 0.000 2.713 75 S HA 0.515 4.985 4.470 -0.001 0.000 0.283 75 S C -0.185 174.564 174.600 0.249 0.000 1.161 75 S CA -0.790 57.504 58.200 0.157 0.000 0.999 75 S CB 1.058 64.335 63.200 0.129 0.000 1.039 75 S HN 0.193 nan 8.310 nan 0.000 0.548 76 T N 2.424 117.057 114.554 0.131 0.000 2.761 76 T HA 0.198 4.548 4.350 -0.001 0.000 0.296 76 T C -0.575 174.109 174.700 -0.027 0.000 0.934 76 T CA -0.016 62.133 62.100 0.083 0.000 1.091 76 T CB -0.286 68.603 68.868 0.034 0.000 0.896 76 T HN 0.534 nan 8.240 nan 0.000 0.515 77 Y N 4.307 124.396 120.300 -0.353 0.000 2.632 77 Y HA 0.193 4.742 4.550 -0.002 0.000 0.329 77 Y C 0.442 176.170 175.900 -0.286 0.000 1.174 77 Y CA 0.013 57.751 58.100 -0.603 0.000 1.469 77 Y CB 0.300 38.118 38.460 -1.070 0.000 1.242 77 Y HN 0.541 nan 8.280 nan 0.000 0.540 78 N N 5.346 123.587 118.700 -0.764 0.000 2.461 78 N HA 0.125 4.864 4.740 -0.001 0.000 0.284 78 N C 0.142 175.197 175.510 -0.758 0.000 1.049 78 N CA -0.614 52.107 53.050 -0.547 0.000 0.889 78 N CB 1.306 39.618 38.487 -0.293 0.000 1.365 78 N HN 0.809 nan 8.380 nan 0.000 0.499 79 K N 1.963 121.982 120.400 -0.636 0.000 2.074 79 K HA -0.184 4.136 4.320 -0.001 0.000 0.209 79 K C 0.067 176.426 176.600 -0.402 0.000 1.048 79 K CA 2.099 57.996 56.287 -0.649 0.000 0.926 79 K CB -0.214 31.811 32.500 -0.792 0.000 0.713 79 K HN 0.518 nan 8.250 nan 0.000 0.444 80 D N -0.714 119.517 120.400 -0.282 0.000 2.358 80 D HA 0.015 4.655 4.640 -0.001 0.000 0.224 80 D C 0.751 176.970 176.300 -0.134 0.000 1.123 80 D CA 0.004 53.905 54.000 -0.164 0.000 0.833 80 D CB 1.145 41.874 40.800 -0.118 0.000 0.946 80 D HN 0.107 nan 8.370 nan 0.000 0.505 81 T N -1.597 112.850 114.554 -0.178 0.000 3.080 81 T HA 0.106 4.456 4.350 -0.001 0.000 0.280 81 T C 0.213 174.841 174.700 -0.120 0.000 0.926 81 T CA -0.039 61.984 62.100 -0.129 0.000 0.883 81 T CB 0.152 68.947 68.868 -0.122 0.000 1.194 81 T HN 0.302 nan 8.240 nan 0.000 0.541 82 c N 3.161 121.654 118.600 -0.178 0.000 2.557 82 c HA 0.458 5.028 4.570 -0.001 0.000 0.281 82 c C 0.702 174.795 174.090 0.005 0.000 1.490 82 c CA -0.874 55.387 56.329 -0.113 0.000 1.771 82 c CB -1.398 40.936 42.510 -0.295 0.000 2.887 82 c HN 0.520 nan 8.230 nan 0.000 0.527 83 Q N 1.245 121.054 119.800 0.015 0.000 2.392 83 Q HA 0.434 4.774 4.340 -0.001 0.000 0.262 83 Q C 0.413 176.459 176.000 0.076 0.000 1.003 83 Q CA 0.126 55.965 55.803 0.060 0.000 0.888 83 Q CB 0.864 29.626 28.738 0.039 0.000 1.260 83 Q HN 0.659 nan 8.270 nan 0.000 0.435 84 A N 2.989 125.862 122.820 0.088 0.000 2.340 84 A HA 0.203 4.522 4.320 -0.001 0.000 0.268 84 A C -0.119 177.494 177.584 0.049 0.000 1.100 84 A CA -0.676 51.406 52.037 0.074 0.000 0.803 84 A CB 0.352 19.400 19.000 0.080 0.000 1.043 84 A HN 0.696 nan 8.150 nan 0.000 0.488 85 N N 0.799 119.520 118.700 0.035 0.000 2.508 85 N HA 0.238 4.978 4.740 -0.001 0.000 0.264 85 N C 1.310 176.833 175.510 0.023 0.000 1.216 85 N CA 0.642 53.706 53.050 0.024 0.000 0.943 85 N CB 1.200 39.695 38.487 0.014 0.000 1.113 85 N HN 0.704 nan 8.380 nan 0.000 0.447 86 A N 2.246 125.077 122.820 0.019 0.000 2.024 86 A HA -0.222 4.098 4.320 -0.001 0.000 0.220 86 A C 1.524 179.116 177.584 0.014 0.000 1.164 86 A CA 1.549 53.597 52.037 0.017 0.000 0.643 86 A CB -0.453 18.556 19.000 0.014 0.000 0.806 86 A HN 0.808 nan 8.150 nan 0.000 0.451 87 N N 0.281 118.987 118.700 0.011 0.000 2.398 87 N HA 0.253 4.993 4.740 -0.001 0.000 0.188 87 N C 0.410 175.925 175.510 0.008 0.000 1.122 87 N CA 0.653 53.707 53.050 0.008 0.000 0.866 87 N CB -0.565 37.925 38.487 0.005 0.000 0.970 87 N HN 0.352 nan 8.380 nan 0.000 0.462 88 A N 0.464 123.291 122.820 0.011 0.000 2.425 88 A HA 0.627 4.947 4.320 -0.001 0.000 0.249 88 A C 0.498 178.093 177.584 0.018 0.000 1.084 88 A CA -0.237 51.807 52.037 0.012 0.000 0.781 88 A CB -0.046 18.965 19.000 0.018 0.000 1.019 88 A HN 0.480 nan 8.150 nan 0.000 0.490 89 A N 2.418 125.250 122.820 0.019 0.000 2.520 89 A HA 0.406 4.725 4.320 -0.001 0.000 0.245 89 A C 0.379 177.981 177.584 0.030 0.000 1.072 89 A CA 0.249 52.299 52.037 0.022 0.000 0.761 89 A CB -0.179 18.835 19.000 0.024 0.000 1.004 89 A HN 0.844 nan 8.150 nan 0.000 0.499 90 Q N 0.956 120.770 119.800 0.023 0.000 2.266 90 Q HA 0.621 4.961 4.340 -0.001 0.000 0.261 90 Q C -0.075 175.934 176.000 0.015 0.000 0.985 90 Q CA -0.660 55.156 55.803 0.022 0.000 0.873 90 Q CB 2.088 30.835 28.738 0.014 0.000 1.306 90 Q HN 0.872 nan 8.270 nan 0.000 0.447 91 R N -0.547 119.960 120.500 0.012 0.000 2.799 91 R HA 0.594 4.933 4.340 -0.001 0.000 0.270 91 R C -1.209 175.070 176.300 -0.036 0.000 1.010 91 R CA -0.806 55.291 56.100 -0.007 0.000 0.916 91 R CB 1.183 31.487 30.300 0.007 0.000 1.228 91 R HN 0.356 nan 8.270 nan 0.000 0.469 92 T N 1.320 115.839 114.554 -0.060 0.000 2.771 92 T HA 0.383 4.732 4.350 -0.001 0.000 0.291 92 T C -0.484 174.121 174.700 -0.158 0.000 0.954 92 T CA -0.153 61.887 62.100 -0.100 0.000 1.045 92 T CB 0.279 69.091 68.868 -0.093 0.000 0.917 92 T HN 0.484 nan 8.240 nan 0.000 0.484 93 c N 2.999 121.457 118.600 -0.236 0.000 2.507 93 c HA 0.746 5.316 4.570 -0.001 0.000 0.319 93 c C 0.507 174.302 174.090 -0.492 0.000 1.208 93 c CA -0.847 55.226 56.329 -0.427 0.000 1.619 93 c CB 1.507 43.658 42.510 -0.598 0.000 2.230 93 c HN 0.841 nan 8.230 nan 0.000 0.492 94 T N 1.637 115.865 114.554 -0.544 0.000 2.792 94 T HA 0.576 4.925 4.350 -0.001 0.000 0.280 94 T C -0.321 174.041 174.700 -0.563 0.000 0.990 94 T CA -0.154 61.678 62.100 -0.446 0.000 0.960 94 T CB 1.540 70.233 68.868 -0.292 0.000 0.939 94 T HN 0.771 nan 8.240 nan 0.000 0.439 95 T N 2.173 116.451 114.554 -0.461 0.000 2.876 95 T HA 0.616 4.966 4.350 -0.001 0.000 0.289 95 T C -1.052 173.598 174.700 -0.084 0.000 1.014 95 T CA -0.489 61.419 62.100 -0.320 0.000 0.986 95 T CB 0.946 69.633 68.868 -0.302 0.000 1.021 95 T HN 0.324 nan 8.240 nan 0.000 0.458 96 V N 6.388 126.316 119.914 0.023 0.000 2.357 96 V HA 0.504 4.623 4.120 -0.001 0.000 0.284 96 V C -0.122 176.103 176.094 0.218 0.000 1.018 96 V CA -0.712 61.666 62.300 0.129 0.000 0.841 96 V CB 1.091 32.996 31.823 0.137 0.000 0.991 96 V HN 0.786 nan 8.190 nan 0.000 0.437 97 I N 5.500 126.247 120.570 0.294 0.000 2.321 97 I HA 0.332 4.501 4.170 -0.001 0.000 0.291 97 I C -0.719 175.640 176.117 0.403 0.000 0.998 97 I CA -0.598 60.920 61.300 0.363 0.000 1.227 97 I CB 0.981 39.214 38.000 0.387 0.000 1.368 97 I HN 0.609 nan 8.210 nan 0.000 0.466 98 Y N 7.549 127.989 120.300 0.233 0.000 2.341 98 Y HA 0.515 5.064 4.550 -0.001 0.000 0.340 98 Y C -0.244 175.766 175.900 0.183 0.000 0.997 98 Y CA -0.755 57.450 58.100 0.175 0.000 1.149 98 Y CB 0.764 39.294 38.460 0.118 0.000 1.171 98 Y HN 0.505 nan 8.280 nan 0.000 0.494 99 R N 5.784 125.985 120.500 -0.498 0.000 2.393 99 R HA 0.329 4.669 4.340 -0.001 0.000 0.315 99 R C -0.576 175.268 176.300 -0.760 0.000 0.952 99 R CA -0.741 55.093 56.100 -0.444 0.000 0.842 99 R CB 0.359 30.643 30.300 -0.026 0.000 1.163 99 R HN 0.930 nan 8.270 nan 0.000 0.450 103 G N 1.018 109.794 108.800 -0.040 0.000 2.157 103 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.239 103 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.239 103 G C -0.383 174.485 174.900 -0.054 0.000 0.982 103 G CA 0.251 45.324 45.100 -0.045 0.000 0.650 103 G HN 0.340 nan 8.290 nan 0.000 0.527 104 E N 0.912 121.082 120.200 -0.049 0.000 2.200 104 E HA 0.471 4.821 4.350 -0.001 0.000 0.283 104 E C 0.426 177.002 176.600 -0.040 0.000 1.015 104 E CA -0.423 55.959 56.400 -0.031 0.000 0.819 104 E CB 0.826 30.532 29.700 0.010 0.000 1.081 104 E HN 0.604 nan 8.360 nan 0.000 0.397 105 K N 0.532 120.912 120.400 -0.034 0.000 2.156 105 K HA 0.671 4.991 4.320 -0.001 0.000 0.250 105 K C -0.625 176.057 176.600 0.136 0.000 0.955 105 K CA -0.815 55.478 56.287 0.010 0.000 0.855 105 K CB 1.663 34.125 32.500 -0.064 0.000 1.101 105 K HN 0.470 nan 8.250 nan 0.000 0.434 106 S N 1.163 117.016 115.700 0.254 0.000 2.607 106 S HA 0.485 4.954 4.470 -0.001 0.000 0.273 106 S C -0.608 174.205 174.600 0.356 0.000 1.148 106 S CA -1.081 57.314 58.200 0.325 0.000 0.833 106 S CB 0.583 63.943 63.200 0.267 0.000 1.130 106 S HN 0.586 nan 8.310 nan 0.000 0.470 107 I N 3.052 123.799 120.570 0.295 0.000 2.291 107 I HA 0.297 4.466 4.170 -0.001 0.000 0.290 107 I C 1.561 177.805 176.117 0.212 0.000 1.050 107 I CA -0.536 60.910 61.300 0.243 0.000 1.245 107 I CB 0.590 38.683 38.000 0.155 0.000 1.405 107 I HN 0.805 nan 8.210 nan 0.000 0.478 108 N N 4.186 123.015 118.700 0.215 0.000 2.216 108 N HA -0.082 4.657 4.740 -0.001 0.000 0.183 108 N C 0.242 175.831 175.510 0.132 0.000 1.017 108 N CA 0.866 54.011 53.050 0.160 0.000 0.861 108 N CB 0.505 39.083 38.487 0.152 0.000 0.986 108 N HN 0.694 nan 8.380 nan 0.000 0.428 109 S N -1.450 114.332 115.700 0.137 0.000 2.550 109 S HA 0.572 5.042 4.470 -0.001 0.000 0.270 109 S C -1.309 173.364 174.600 0.122 0.000 1.145 109 S CA -0.899 57.370 58.200 0.114 0.000 0.852 109 S CB 1.680 64.912 63.200 0.053 0.000 1.119 109 S HN 0.139 nan 8.310 nan 0.000 0.465 110 F N 0.820 120.723 119.950 -0.078 0.000 2.730 110 F HA 0.501 5.029 4.527 0.000 0.000 0.335 110 F C -1.171 174.423 175.800 -0.343 0.000 1.212 110 F CA -0.169 57.660 58.000 -0.286 0.000 1.016 110 F CB 1.356 40.081 39.000 -0.459 0.000 1.290 110 F HN 0.810 nan 8.300 nan 0.000 0.495 111 E N 5.320 125.287 120.200 -0.388 0.000 2.246 111 E HA 0.483 4.833 4.350 -0.001 0.000 0.266 111 E C -1.465 174.944 176.600 -0.318 0.000 0.880 111 E CA -0.827 55.443 56.400 -0.217 0.000 0.762 111 E CB 2.043 31.663 29.700 -0.134 0.000 1.180 111 E HN 0.418 nan 8.360 nan 0.000 0.416 112 c N 2.577 121.068 118.600 -0.182 0.000 2.351 112 c HA 0.724 5.294 4.570 -0.001 0.000 0.326 112 c C 0.687 174.737 174.090 -0.066 0.000 1.272 112 c CA -0.589 55.646 56.329 -0.156 0.000 1.650 112 c CB 0.435 42.886 42.510 -0.097 0.000 2.257 112 c HN 0.867 nan 8.230 nan 0.000 0.505 113 A N 2.485 125.258 122.820 -0.078 0.000 2.351 113 A HA 0.643 4.962 4.320 -0.001 0.000 0.257 113 A C 0.545 178.120 177.584 -0.014 0.000 1.087 113 A CA -0.007 52.004 52.037 -0.043 0.000 0.798 113 A CB 0.173 19.140 19.000 -0.055 0.000 1.033 113 A HN 1.344 nan 8.150 nan 0.000 0.488 114 A N 0.968 123.789 122.820 0.001 0.000 2.466 114 A HA 0.535 4.854 4.320 -0.001 0.000 0.238 114 A C 1.002 178.591 177.584 0.008 0.000 1.074 114 A CA 0.267 52.312 52.037 0.014 0.000 0.774 114 A CB -0.383 18.626 19.000 0.015 0.000 1.015 114 A HN 2.133 nan 8.150 nan 0.000 0.498 115 A N 0.000 122.830 122.820 0.017 0.000 2.254 115 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 115 A CA 0.000 52.044 52.037 0.012 0.000 0.836 115 A CB 0.000 19.012 19.000 0.020 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486