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 1oia_1_A DATA FIRST_RESID 3 DATA SEQUENCE VPETRPNHTI YINNLNEKIK KDELKKSLYA IFSQFGQILD ILVSRSLKMR DATA SEQUENCE GQAFVIFKEV SSATNALRSM QGFPFYDKPM RIQYAKTDSD 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.100 176.094 0.011 0.000 1.182 3 V CA 0.000 62.302 62.300 0.003 0.000 1.235 3 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 4 P HA 0.562 nan 4.420 nan 0.000 0.288 4 P C -0.610 176.742 177.300 0.087 0.000 1.297 4 P CA -0.642 62.486 63.100 0.046 0.000 0.864 4 P CB 1.453 33.181 31.700 0.046 0.000 1.237 5 E N -0.003 120.260 120.200 0.105 0.000 2.238 5 E HA 0.142 4.492 4.350 0.000 0.000 0.264 5 E C -0.704 175.978 176.600 0.137 0.000 1.136 5 E CA 0.078 56.581 56.400 0.172 0.000 0.929 5 E CB -0.243 29.527 29.700 0.117 0.000 1.010 5 E HN 0.267 nan 8.360 nan 0.000 0.440 6 T N 6.007 120.681 114.554 0.199 0.000 3.390 6 T HA 0.275 4.625 4.350 0.000 0.000 0.315 6 T C -0.760 173.988 174.700 0.080 0.000 1.799 6 T CA -0.581 61.594 62.100 0.125 0.000 1.553 6 T CB -0.068 68.877 68.868 0.129 0.000 1.002 6 T HN 0.624 nan 8.240 nan 0.000 0.715 7 R N 0.704 121.196 120.500 -0.012 0.000 2.233 7 R HA -0.101 4.239 4.340 0.000 0.000 0.355 7 R C -3.016 173.068 176.300 -0.360 0.000 1.099 7 R CA -0.464 55.567 56.100 -0.116 0.000 0.867 7 R CB -1.473 28.793 30.300 -0.057 0.000 2.603 7 R HN 0.325 nan 8.270 nan 0.000 0.487 8 P HA -0.069 nan 4.420 nan 0.000 0.264 8 P C -0.433 176.498 177.300 -0.615 0.000 1.179 8 P CA 0.299 62.738 63.100 -1.102 0.000 0.763 8 P CB 0.520 31.899 31.700 -0.534 0.000 0.806 9 N N 1.290 119.648 118.700 -0.571 0.000 2.396 9 N HA 0.085 4.825 4.740 0.000 0.000 0.275 9 N C 0.479 176.116 175.510 0.210 0.000 1.218 9 N CA -0.427 52.606 53.050 -0.029 0.000 0.812 9 N CB 0.942 39.489 38.487 0.100 0.000 1.592 9 N HN 0.448 nan 8.380 nan 0.000 0.480 10 H N -0.001 119.120 119.070 0.086 0.000 2.547 10 H HA 0.225 4.781 4.556 -0.000 0.000 0.266 10 H C -0.552 174.933 175.328 0.262 0.000 0.988 10 H CA 0.311 56.461 56.048 0.169 0.000 1.147 10 H CB -0.284 29.555 29.762 0.129 0.000 1.365 10 H HN 0.177 nan 8.280 nan 0.000 0.589 11 T N 3.453 118.061 114.554 0.091 0.000 2.779 11 T HA 0.502 4.852 4.350 0.000 0.000 0.280 11 T C 0.479 175.308 174.700 0.214 0.000 0.987 11 T CA -0.748 61.383 62.100 0.052 0.000 0.966 11 T CB 1.467 70.323 68.868 -0.020 0.000 0.933 11 T HN 0.393 nan 8.240 nan 0.000 0.442 12 I N 0.837 121.496 120.570 0.148 0.000 2.437 12 I HA 0.669 4.839 4.170 0.000 0.000 0.298 12 I C -0.923 175.221 176.117 0.044 0.000 0.984 12 I CA -1.256 60.093 61.300 0.080 0.000 1.214 12 I CB 1.045 39.015 38.000 -0.051 0.000 1.365 12 I HN 0.486 nan 8.210 nan 0.000 0.469 13 Y N 6.740 126.960 120.300 -0.133 0.000 2.328 13 Y HA 0.714 5.264 4.550 0.000 0.000 0.337 13 Y C -1.028 174.688 175.900 -0.308 0.000 1.008 13 Y CA -1.381 56.503 58.100 -0.360 0.000 1.129 13 Y CB 1.067 39.370 38.460 -0.262 0.000 1.185 13 Y HN 0.530 nan 8.280 nan 0.000 0.476 14 I N 7.591 127.685 120.570 -0.794 0.000 2.406 14 I HA 0.368 4.538 4.170 0.000 0.000 0.290 14 I C -0.752 174.896 176.117 -0.782 0.000 0.999 14 I CA -0.723 60.191 61.300 -0.642 0.000 1.124 14 I CB 1.482 39.287 38.000 -0.325 0.000 1.289 14 I HN 0.740 nan 8.210 nan 0.000 0.441 15 N N 3.795 122.118 118.700 -0.629 0.000 3.201 15 N HA 0.373 5.113 4.740 0.000 0.000 0.344 15 N C -0.008 175.407 175.510 -0.158 0.000 1.465 15 N CA -0.956 51.875 53.050 -0.365 0.000 0.731 15 N CB 0.175 38.454 38.487 -0.346 0.000 1.677 15 N HN 0.508 nan 8.380 nan 0.000 0.631 16 N N -1.923 116.731 118.700 -0.077 0.000 2.747 16 N HA -0.149 4.591 4.740 0.000 0.000 0.249 16 N C -1.423 174.105 175.510 0.030 0.000 1.107 16 N CA 0.493 53.533 53.050 -0.016 0.000 0.707 16 N CB -1.488 36.993 38.487 -0.009 0.000 1.054 16 N HN 0.561 nan 8.380 nan 0.000 0.555 17 L N 0.041 121.284 121.223 0.033 0.000 2.418 17 L HA 0.262 4.602 4.340 0.000 0.000 0.265 17 L C 1.196 178.106 176.870 0.067 0.000 1.143 17 L CA -0.705 54.196 54.840 0.102 0.000 0.809 17 L CB 0.481 42.604 42.059 0.108 0.000 1.124 17 L HN 0.207 nan 8.230 nan 0.000 0.456 18 N N 1.690 120.435 118.700 0.075 0.000 2.416 18 N HA -0.058 4.682 4.740 0.000 0.000 0.271 18 N C 0.577 176.050 175.510 -0.062 0.000 1.245 18 N CA 0.372 53.413 53.050 -0.015 0.000 0.940 18 N CB 0.785 39.227 38.487 -0.074 0.000 1.175 18 N HN 0.575 nan 8.380 nan 0.000 0.483 19 E N 2.367 122.544 120.200 -0.039 0.000 2.347 19 E HA -0.064 4.286 4.350 0.000 0.000 0.196 19 E C 0.770 177.334 176.600 -0.060 0.000 1.008 19 E CA 0.816 57.195 56.400 -0.035 0.000 0.852 19 E CB 0.300 29.991 29.700 -0.015 0.000 0.783 19 E HN 0.545 nan 8.360 nan 0.000 0.505 20 K N 0.265 120.613 120.400 -0.086 0.000 2.487 20 K HA 0.039 4.359 4.320 0.000 0.000 0.192 20 K C 0.059 176.576 176.600 -0.139 0.000 1.027 20 K CA 0.217 56.448 56.287 -0.094 0.000 1.054 20 K CB 0.462 32.910 32.500 -0.086 0.000 0.824 20 K HN 0.056 nan 8.250 nan 0.000 0.510 21 I N 1.647 122.099 120.570 -0.197 0.000 2.392 21 I HA 0.145 4.315 4.170 0.000 0.000 0.295 21 I C 0.229 176.262 176.117 -0.141 0.000 0.985 21 I CA -0.830 60.308 61.300 -0.269 0.000 1.221 21 I CB 1.394 39.060 38.000 -0.557 0.000 1.366 21 I HN -0.139 nan 8.210 nan 0.000 0.467 22 K N 4.460 124.800 120.400 -0.100 0.000 2.350 22 K HA 0.084 4.404 4.320 0.000 0.000 0.279 22 K C 1.092 177.683 176.600 -0.014 0.000 1.027 22 K CA -0.409 55.853 56.287 -0.041 0.000 0.969 22 K CB 0.982 33.469 32.500 -0.023 0.000 0.954 22 K HN 0.264 nan 8.250 nan 0.000 0.474 23 K N 1.965 122.368 120.400 0.006 0.000 2.152 23 K HA -0.165 4.155 4.320 0.000 0.000 0.206 23 K C 0.850 177.479 176.600 0.048 0.000 1.048 23 K CA 1.487 57.792 56.287 0.031 0.000 0.933 23 K CB -0.057 32.462 32.500 0.033 0.000 0.721 23 K HN 0.638 nan 8.250 nan 0.000 0.447 24 D N 0.659 121.082 120.400 0.038 0.000 2.117 24 D HA -0.159 4.481 4.640 0.000 0.000 0.198 24 D C 1.873 178.215 176.300 0.070 0.000 0.982 24 D CA 0.800 54.827 54.000 0.046 0.000 0.828 24 D CB 0.037 40.855 40.800 0.031 0.000 0.967 24 D HN 0.405 nan 8.370 nan 0.000 0.464 25 E N 0.379 120.619 120.200 0.067 0.000 2.110 25 E HA -0.176 4.174 4.350 0.000 0.000 0.193 25 E C 2.205 178.912 176.600 0.177 0.000 0.988 25 E CA 0.458 56.920 56.400 0.104 0.000 0.804 25 E CB 0.008 29.753 29.700 0.074 0.000 0.745 25 E HN 0.051 nan 8.360 nan 0.000 0.458 26 L N 1.594 122.908 121.223 0.152 0.000 2.056 26 L HA -0.147 4.193 4.340 0.000 0.000 0.207 26 L C 2.357 179.409 176.870 0.303 0.000 1.078 26 L CA 1.847 56.839 54.840 0.253 0.000 0.749 26 L CB -0.447 41.706 42.059 0.157 0.000 0.901 26 L HN -0.016 nan 8.230 nan 0.000 0.433 27 K N -0.584 119.935 120.400 0.198 0.000 2.032 27 K HA -0.211 4.109 4.320 0.000 0.000 0.209 27 K C 2.034 178.763 176.600 0.216 0.000 1.048 27 K CA 1.445 57.838 56.287 0.178 0.000 0.927 27 K CB 0.000 32.567 32.500 0.111 0.000 0.712 27 K HN 0.237 nan 8.250 nan 0.000 0.441 28 K N 0.341 120.856 120.400 0.192 0.000 2.097 28 K HA -0.040 4.280 4.320 0.000 0.000 0.205 28 K C 2.254 179.024 176.600 0.282 0.000 1.050 28 K CA 1.179 57.582 56.287 0.194 0.000 0.938 28 K CB -0.215 32.362 32.500 0.128 0.000 0.718 28 K HN 0.094 nan 8.250 nan 0.000 0.442 29 S N 1.587 117.488 115.700 0.335 0.000 2.387 29 S HA 0.015 4.485 4.470 0.000 0.000 0.226 29 S C 2.087 176.987 174.600 0.499 0.000 1.026 29 S CA 0.590 59.034 58.200 0.407 0.000 0.972 29 S CB -0.165 63.300 63.200 0.442 0.000 0.814 29 S HN 0.167 nan 8.310 nan 0.000 0.477 30 L N -0.134 121.384 121.223 0.492 0.000 2.042 30 L HA -0.186 4.154 4.340 0.000 0.000 0.210 30 L C 2.302 179.356 176.870 0.306 0.000 1.076 30 L CA 1.641 56.665 54.840 0.306 0.000 0.749 30 L CB -0.525 41.690 42.059 0.260 0.000 0.893 30 L HN 0.346 nan 8.230 nan 0.000 0.432 31 Y N 0.386 120.795 120.300 0.182 0.000 2.181 31 Y HA -0.292 4.258 4.550 -0.000 0.000 0.288 31 Y C 2.506 178.472 175.900 0.110 0.000 1.146 31 Y CA 1.325 59.507 58.100 0.135 0.000 1.164 31 Y CB -0.287 38.227 38.460 0.090 0.000 0.982 31 Y HN 0.134 nan 8.280 nan 0.000 0.515 32 A N 0.572 123.524 122.820 0.220 0.000 1.948 32 A HA -0.227 4.093 4.320 0.000 0.000 0.220 32 A C 2.146 179.692 177.584 -0.063 0.000 1.177 32 A CA 2.352 54.447 52.037 0.096 0.000 0.636 32 A CB -1.368 17.710 19.000 0.130 0.000 0.815 32 A HN 0.726 nan 8.150 nan 0.000 0.449 33 I N -6.854 113.645 120.570 -0.118 0.000 3.462 33 I HA 0.265 4.435 4.170 0.000 0.000 0.290 33 I C 1.848 177.701 176.117 -0.440 0.000 1.236 33 I CA 0.584 61.673 61.300 -0.351 0.000 1.418 33 I CB -0.055 37.634 38.000 -0.519 0.000 1.102 33 I HN 0.088 nan 8.210 nan 0.000 0.441 34 F N 1.842 121.733 119.950 -0.098 0.000 2.714 34 F HA 0.073 4.600 4.527 0.000 0.000 0.294 34 F C 2.718 178.527 175.800 0.015 0.000 1.120 34 F CA 0.631 58.692 58.000 0.102 0.000 1.398 34 F CB 0.219 39.287 39.000 0.113 0.000 1.120 34 F HN 0.105 nan 8.300 nan 0.000 0.589 35 S N 0.449 116.048 115.700 -0.167 0.000 2.442 35 S HA -0.282 4.188 4.470 0.000 0.000 0.236 35 S C 1.810 176.307 174.600 -0.171 0.000 1.007 35 S CA 1.190 59.206 58.200 -0.307 0.000 0.965 35 S CB -0.896 61.899 63.200 -0.675 0.000 0.773 35 S HN 0.667 nan 8.310 nan 0.000 0.504 36 Q N 0.130 119.741 119.800 -0.316 0.000 2.364 36 Q HA -0.021 4.319 4.340 0.000 0.000 0.209 36 Q C 1.043 176.740 176.000 -0.506 0.000 0.977 36 Q CA 1.112 56.631 55.803 -0.474 0.000 0.885 36 Q CB -0.783 27.519 28.738 -0.728 0.000 0.941 36 Q HN 0.701 nan 8.270 nan 0.000 0.464 37 F N 0.512 120.471 119.950 0.016 0.000 2.727 37 F HA 0.430 4.957 4.527 0.000 0.000 0.302 37 F C 1.178 176.956 175.800 -0.038 0.000 1.097 37 F CA 0.289 58.265 58.000 -0.039 0.000 1.330 37 F CB 1.132 40.067 39.000 -0.108 0.000 1.084 37 F HN 0.293 nan 8.300 nan 0.000 0.578 38 G N 0.220 109.121 108.800 0.167 0.000 2.331 38 G HA2 -0.100 3.860 3.960 0.000 0.000 0.402 38 G HA3 -0.100 3.860 3.960 0.000 0.000 0.402 38 G C -1.464 173.586 174.900 0.251 0.000 1.275 38 G CA -1.094 44.104 45.100 0.164 0.000 1.003 38 G HN -0.019 nan 8.290 nan 0.000 0.500 39 Q N -0.143 119.791 119.800 0.224 0.000 2.286 39 Q HA 0.439 4.779 4.340 0.000 0.000 0.267 39 Q C -0.172 175.983 176.000 0.259 0.000 1.028 39 Q CA 0.001 55.928 55.803 0.206 0.000 0.901 39 Q CB 0.314 29.145 28.738 0.154 0.000 1.183 39 Q HN 0.407 nan 8.270 nan 0.000 0.392 40 I N 5.385 126.059 120.570 0.173 0.000 2.331 40 I HA 0.011 4.181 4.170 0.000 0.000 0.292 40 I C 1.050 177.206 176.117 0.065 0.000 0.998 40 I CA -0.243 61.071 61.300 0.023 0.000 1.267 40 I CB 1.222 39.198 38.000 -0.039 0.000 1.386 40 I HN 0.693 nan 8.210 nan 0.000 0.476 41 L N 3.974 125.206 121.223 0.015 0.000 2.072 41 L HA 0.094 4.434 4.340 0.000 0.000 0.205 41 L C 0.330 177.202 176.870 0.003 0.000 1.079 41 L CA 1.172 56.027 54.840 0.026 0.000 0.752 41 L CB -0.150 41.925 42.059 0.026 0.000 0.906 41 L HN 0.638 nan 8.230 nan 0.000 0.436 42 D N -2.028 118.348 120.400 -0.041 0.000 2.653 42 D HA 0.446 5.086 4.640 0.000 0.000 0.258 42 D C -1.387 174.878 176.300 -0.059 0.000 1.252 42 D CA -0.416 53.566 54.000 -0.031 0.000 0.777 42 D CB 2.172 42.954 40.800 -0.030 0.000 1.339 42 D HN -0.181 nan 8.370 nan 0.000 0.422 43 I N 2.083 122.646 120.570 -0.012 0.000 2.439 43 I HA 0.324 4.494 4.170 0.000 0.000 0.285 43 I C -0.509 175.634 176.117 0.043 0.000 1.021 43 I CA -0.668 60.633 61.300 0.001 0.000 1.091 43 I CB 1.542 39.565 38.000 0.039 0.000 1.242 43 I HN 0.133 nan 8.210 nan 0.000 0.439 44 L N 7.423 128.696 121.223 0.084 0.000 2.257 44 L HA 0.559 4.899 4.340 0.000 0.000 0.290 44 L C -0.228 176.744 176.870 0.170 0.000 1.044 44 L CA -0.878 54.031 54.840 0.116 0.000 0.810 44 L CB 1.293 43.419 42.059 0.112 0.000 1.193 44 L HN 0.388 nan 8.230 nan 0.000 0.425 45 V N 0.136 120.122 119.914 0.120 0.000 2.588 45 V HA 0.677 4.797 4.120 0.000 0.000 0.304 45 V C -0.301 175.850 176.094 0.095 0.000 1.042 45 V CA -0.432 61.939 62.300 0.118 0.000 0.877 45 V CB 1.752 33.632 31.823 0.095 0.000 0.996 45 V HN 0.676 nan 8.190 nan 0.000 0.425 46 S N 3.084 118.845 115.700 0.102 0.000 2.501 46 S HA 0.539 5.009 4.470 0.000 0.000 0.301 46 S C 0.757 175.392 174.600 0.057 0.000 1.096 46 S CA -0.829 57.414 58.200 0.073 0.000 1.063 46 S CB 1.779 65.026 63.200 0.079 0.000 1.042 46 S HN 0.849 nan 8.310 nan 0.000 0.494 47 R N 1.517 122.041 120.500 0.040 0.000 2.307 47 R HA 0.052 4.392 4.340 0.000 0.000 0.199 47 R C 1.004 177.321 176.300 0.029 0.000 1.000 47 R CA 0.099 56.217 56.100 0.030 0.000 1.023 47 R CB -0.168 30.144 30.300 0.021 0.000 0.908 47 R HN 0.637 nan 8.270 nan 0.000 0.473 48 S N 0.546 116.267 115.700 0.035 0.000 2.560 48 S HA -0.089 4.381 4.470 0.000 0.000 0.276 48 S C 1.296 175.918 174.600 0.036 0.000 1.350 48 S CA -0.398 57.822 58.200 0.034 0.000 1.024 48 S CB 0.745 63.968 63.200 0.038 0.000 0.864 48 S HN 0.220 nan 8.310 nan 0.000 0.536 49 L N 3.565 124.806 121.223 0.030 0.000 2.072 49 L HA 0.190 4.530 4.340 0.000 0.000 0.205 49 L C 2.176 179.068 176.870 0.036 0.000 1.079 49 L CA 1.742 56.599 54.840 0.028 0.000 0.752 49 L CB -0.388 41.684 42.059 0.022 0.000 0.906 49 L HN 0.755 nan 8.230 nan 0.000 0.436 50 K N -1.036 119.389 120.400 0.042 0.000 2.522 50 K HA 0.013 4.333 4.320 0.000 0.000 0.194 50 K C 0.764 177.408 176.600 0.074 0.000 1.026 50 K CA 0.124 56.442 56.287 0.051 0.000 1.119 50 K CB 0.118 32.645 32.500 0.045 0.000 0.856 50 K HN 0.165 nan 8.250 nan 0.000 0.513 51 M N 0.306 119.952 119.600 0.077 0.000 2.673 51 M HA 0.142 4.622 4.480 0.000 0.000 0.334 51 M C 0.809 177.156 176.300 0.077 0.000 1.211 51 M CA 0.001 55.362 55.300 0.102 0.000 0.962 51 M CB 0.002 32.672 32.600 0.118 0.000 1.343 51 M HN -0.062 nan 8.290 nan 0.000 0.511 52 R N -0.242 120.292 120.500 0.057 0.000 2.148 52 R HA -0.055 4.285 4.340 0.000 0.000 0.230 52 R C 0.873 177.191 176.300 0.031 0.000 1.120 52 R CA 1.728 57.851 56.100 0.037 0.000 0.902 52 R CB -0.772 29.545 30.300 0.029 0.000 0.839 52 R HN 0.450 nan 8.270 nan 0.000 0.431 53 G N 0.880 109.695 108.800 0.026 0.000 4.420 53 G HA2 0.240 4.200 3.960 0.000 0.000 0.299 53 G HA3 0.240 4.200 3.960 0.000 0.000 0.299 53 G C -0.618 174.276 174.900 -0.010 0.000 1.343 53 G CA -0.246 44.863 45.100 0.015 0.000 1.272 53 G HN 0.226 nan 8.290 nan 0.000 0.610 54 Q N -0.640 119.161 119.800 0.001 0.000 2.421 54 Q HA 0.772 5.112 4.340 0.000 0.000 0.280 54 Q C -0.822 175.152 176.000 -0.044 0.000 1.085 54 Q CA -0.686 55.085 55.803 -0.053 0.000 0.807 54 Q CB 2.872 31.646 28.738 0.060 0.000 1.405 54 Q HN 0.433 nan 8.270 nan 0.000 0.419 55 A N 1.156 123.863 122.820 -0.188 0.000 2.612 55 A HA 0.806 5.126 4.320 0.000 0.000 0.293 55 A C -2.034 175.354 177.584 -0.327 0.000 1.075 55 A CA -0.556 51.416 52.037 -0.108 0.000 0.680 55 A CB 1.054 20.034 19.000 -0.033 0.000 1.279 55 A HN 0.520 nan 8.150 nan 0.000 0.411 56 F N 0.393 120.350 119.950 0.011 0.000 2.507 56 F HA 0.607 5.134 4.527 -0.000 0.000 0.325 56 F C -0.020 175.694 175.800 -0.143 0.000 1.116 56 F CA -0.718 57.265 58.000 -0.027 0.000 0.930 56 F CB 2.441 41.440 39.000 -0.002 0.000 1.146 56 F HN 0.303 nan 8.300 nan 0.000 0.447 57 V N 4.856 124.708 119.914 -0.103 0.000 2.417 57 V HA 0.457 4.577 4.120 0.000 0.000 0.291 57 V C -0.183 175.692 176.094 -0.365 0.000 1.024 57 V CA -0.712 61.379 62.300 -0.349 0.000 0.861 57 V CB 1.795 33.205 31.823 -0.687 0.000 0.985 57 V HN 0.552 nan 8.190 nan 0.000 0.436 58 I N 5.336 125.673 120.570 -0.389 0.000 2.354 58 I HA 0.449 4.619 4.170 0.000 0.000 0.286 58 I C -0.689 175.214 176.117 -0.356 0.000 1.007 58 I CA -0.110 60.994 61.300 -0.326 0.000 1.167 58 I CB 1.040 38.899 38.000 -0.234 0.000 1.320 58 I HN 0.405 nan 8.210 nan 0.000 0.458 59 F N 4.947 124.850 119.950 -0.080 0.000 2.377 59 F HA 0.324 4.851 4.527 -0.000 0.000 0.328 59 F C 1.567 177.442 175.800 0.126 0.000 1.094 59 F CA -0.474 57.545 58.000 0.033 0.000 1.093 59 F CB 1.187 40.223 39.000 0.059 0.000 1.214 59 F HN 0.423 nan 8.300 nan 0.000 0.518 60 K N 0.355 120.951 120.400 0.327 0.000 2.032 60 K HA -0.117 4.203 4.320 0.000 0.000 0.209 60 K C 0.003 176.754 176.600 0.252 0.000 1.048 60 K CA 1.423 57.869 56.287 0.264 0.000 0.927 60 K CB 0.134 32.742 32.500 0.180 0.000 0.712 60 K HN 0.479 nan 8.250 nan 0.000 0.441 61 E N 0.420 120.756 120.200 0.226 0.000 2.179 61 E HA 0.061 4.411 4.350 0.000 0.000 0.275 61 E C 0.966 177.647 176.600 0.135 0.000 0.945 61 E CA -0.237 56.244 56.400 0.135 0.000 0.792 61 E CB 2.067 31.812 29.700 0.075 0.000 1.125 61 E HN -0.115 nan 8.360 nan 0.000 0.397 62 V N 1.956 121.928 119.914 0.097 0.000 2.568 62 V HA -0.275 3.845 4.120 0.000 0.000 0.253 62 V C 2.192 178.299 176.094 0.022 0.000 1.072 62 V CA 2.425 64.773 62.300 0.080 0.000 1.084 62 V CB -0.783 31.045 31.823 0.008 0.000 0.676 62 V HN 0.677 nan 8.190 nan 0.000 0.469 63 S N -0.703 114.993 115.700 -0.007 0.000 2.428 63 S HA -0.131 4.339 4.470 0.000 0.000 0.230 63 S C 2.025 176.562 174.600 -0.105 0.000 1.014 63 S CA 1.291 59.471 58.200 -0.032 0.000 0.957 63 S CB -0.303 62.888 63.200 -0.016 0.000 0.784 63 S HN 0.503 nan 8.310 nan 0.000 0.499 64 S N 2.437 118.035 115.700 -0.168 0.000 2.368 64 S HA 0.106 4.576 4.470 0.000 0.000 0.224 64 S C 2.358 176.469 174.600 -0.815 0.000 1.029 64 S CA 1.040 58.991 58.200 -0.414 0.000 0.988 64 S CB -0.812 62.152 63.200 -0.393 0.000 0.838 64 S HN 0.777 nan 8.310 nan 0.000 0.462 65 A N 1.312 123.742 122.820 -0.650 0.000 1.902 65 A HA -0.121 4.199 4.320 0.000 0.000 0.217 65 A C 2.333 179.799 177.584 -0.197 0.000 1.181 65 A CA 2.088 53.890 52.037 -0.392 0.000 0.623 65 A CB -1.344 17.751 19.000 0.158 0.000 0.818 65 A HN 0.470 nan 8.150 nan 0.000 0.443 66 T N 0.361 114.888 114.554 -0.044 0.000 2.708 66 T HA -0.146 4.204 4.350 0.000 0.000 0.266 66 T C 1.748 176.349 174.700 -0.165 0.000 1.037 66 T CA 1.765 63.871 62.100 0.010 0.000 1.146 66 T CB -0.539 68.386 68.868 0.095 0.000 0.865 66 T HN 0.700 nan 8.240 nan 0.000 0.435 67 N N 0.986 119.550 118.700 -0.227 0.000 2.223 67 N HA -0.026 4.714 4.740 0.000 0.000 0.185 67 N C 2.092 177.188 175.510 -0.690 0.000 1.016 67 N CA 0.882 53.753 53.050 -0.298 0.000 0.863 67 N CB -0.146 38.252 38.487 -0.148 0.000 0.983 67 N HN 0.352 nan 8.380 nan 0.000 0.429 68 A N 1.092 123.347 122.820 -0.941 0.000 1.897 68 A HA -0.040 4.280 4.320 0.000 0.000 0.215 68 A C 2.126 179.415 177.584 -0.491 0.000 1.181 68 A CA 0.690 52.005 52.037 -1.205 0.000 0.620 68 A CB -0.600 18.035 19.000 -0.609 0.000 0.821 68 A HN 0.327 nan 8.150 nan 0.000 0.443 69 L N -0.858 120.155 121.223 -0.350 0.000 2.093 69 L HA -0.137 4.203 4.340 0.000 0.000 0.208 69 L C 2.625 179.372 176.870 -0.206 0.000 1.085 69 L CA 1.426 56.111 54.840 -0.259 0.000 0.755 69 L CB -0.244 41.579 42.059 -0.393 0.000 0.904 69 L HN 0.315 nan 8.230 nan 0.000 0.435 70 R N -0.773 119.600 120.500 -0.211 0.000 2.075 70 R HA -0.079 4.261 4.340 0.000 0.000 0.232 70 R C 2.311 178.550 176.300 -0.101 0.000 1.126 70 R CA 1.650 57.672 56.100 -0.131 0.000 0.963 70 R CB -0.284 29.955 30.300 -0.102 0.000 0.858 70 R HN 0.377 nan 8.270 nan 0.000 0.435 71 S N 0.111 115.723 115.700 -0.147 0.000 2.395 71 S HA 0.031 4.501 4.470 0.000 0.000 0.225 71 S C 1.586 176.174 174.600 -0.020 0.000 1.027 71 S CA 0.877 59.048 58.200 -0.049 0.000 0.965 71 S CB 0.187 63.413 63.200 0.044 0.000 0.812 71 S HN 0.177 nan 8.310 nan 0.000 0.482 72 M N 0.809 120.367 119.600 -0.070 0.000 2.371 72 M HA 0.306 4.786 4.480 0.000 0.000 0.246 72 M C 0.284 176.614 176.300 0.051 0.000 1.103 72 M CA 0.038 55.322 55.300 -0.027 0.000 1.010 72 M CB -0.935 31.587 32.600 -0.130 0.000 1.457 72 M HN 0.146 nan 8.290 nan 0.000 0.486 73 Q N 1.395 121.203 119.800 0.012 0.000 2.262 73 Q HA 0.285 4.625 4.340 0.000 0.000 0.298 73 Q C 1.190 177.223 176.000 0.054 0.000 1.083 73 Q CA 1.833 57.645 55.803 0.015 0.000 0.962 73 Q CB -0.089 28.638 28.738 -0.019 0.000 1.104 73 Q HN 0.692 nan 8.270 nan 0.000 0.376 74 G N 3.517 112.353 108.800 0.060 0.000 2.199 74 G HA2 -0.328 3.632 3.960 0.000 0.000 0.254 74 G HA3 -0.328 3.632 3.960 0.000 0.000 0.254 74 G C -0.093 174.856 174.900 0.082 0.000 0.982 74 G CA -0.069 45.064 45.100 0.055 0.000 0.632 74 G HN 0.653 nan 8.290 nan 0.000 0.529 75 F N 3.561 123.509 119.950 -0.004 0.000 2.602 75 F HA 0.482 5.009 4.527 -0.000 0.000 0.385 75 F C -1.713 174.119 175.800 0.053 0.000 1.063 75 F CA -1.697 56.306 58.000 0.004 0.000 1.233 75 F CB 0.802 39.780 39.000 -0.036 0.000 1.067 75 F HN -0.034 nan 8.300 nan 0.000 0.564 76 P HA 0.062 nan 4.420 nan 0.000 0.273 76 P C -1.186 175.978 177.300 -0.228 0.000 1.319 76 P CA 0.218 63.128 63.100 -0.317 0.000 0.885 76 P CB -0.103 31.397 31.700 -0.334 0.000 1.015 77 F N 4.655 124.578 119.950 -0.045 0.000 2.426 77 F HA 0.339 4.866 4.527 -0.000 0.000 0.348 77 F C 0.047 175.933 175.800 0.144 0.000 1.124 77 F CA -0.896 57.163 58.000 0.098 0.000 1.008 77 F CB 0.421 39.572 39.000 0.252 0.000 1.139 77 F HN 0.294 nan 8.300 nan 0.000 0.452 78 Y N 4.709 124.796 120.300 -0.354 0.000 3.108 78 Y HA -0.299 4.252 4.550 0.000 0.000 0.208 78 Y C 1.014 176.842 175.900 -0.120 0.000 1.245 78 Y CA 1.150 59.093 58.100 -0.262 0.000 1.171 78 Y CB -1.587 36.690 38.460 -0.305 0.000 1.331 78 Y HN 0.769 nan 8.280 nan 0.000 0.534 79 D N -0.076 120.312 120.400 -0.019 0.000 2.911 79 D HA -0.239 4.401 4.640 0.000 0.000 0.227 79 D C 0.006 176.309 176.300 0.004 0.000 1.164 79 D CA 1.854 55.837 54.000 -0.027 0.000 0.782 79 D CB -0.466 40.323 40.800 -0.018 0.000 1.094 79 D HN 0.649 nan 8.370 nan 0.000 0.425 80 K N 0.275 120.703 120.400 0.047 0.000 2.578 80 K HA 0.400 4.720 4.320 0.000 0.000 0.250 80 K C -2.753 173.896 176.600 0.082 0.000 0.955 80 K CA -1.965 54.359 56.287 0.062 0.000 0.825 80 K CB 1.959 34.513 32.500 0.090 0.000 1.151 80 K HN -0.174 nan 8.250 nan 0.000 0.432 81 P HA 0.008 nan 4.420 nan 0.000 0.271 81 P C -0.364 176.976 177.300 0.067 0.000 1.226 81 P CA 0.042 63.163 63.100 0.036 0.000 0.765 81 P CB 0.448 32.150 31.700 0.003 0.000 0.835 82 M N 2.431 122.094 119.600 0.105 0.000 2.250 82 M HA 0.456 4.936 4.480 0.000 0.000 0.344 82 M C 0.124 176.433 176.300 0.016 0.000 1.150 82 M CA -0.409 54.935 55.300 0.073 0.000 1.147 82 M CB 1.433 34.091 32.600 0.096 0.000 1.498 82 M HN 0.166 nan 8.290 nan 0.000 0.461 83 R N 3.203 123.678 120.500 -0.041 0.000 2.343 83 R HA 0.708 5.048 4.340 0.000 0.000 0.320 83 R C -1.880 174.334 176.300 -0.144 0.000 0.956 83 R CA -0.378 55.677 56.100 -0.075 0.000 0.836 83 R CB 0.940 31.194 30.300 -0.077 0.000 1.151 83 R HN 0.948 nan 8.270 nan 0.000 0.450 84 I N 4.092 124.589 120.570 -0.121 0.000 2.465 84 I HA 0.351 4.521 4.170 0.000 0.000 0.291 84 I C -0.564 175.462 176.117 -0.152 0.000 1.014 84 I CA -0.921 60.282 61.300 -0.161 0.000 1.093 84 I CB 2.234 40.166 38.000 -0.113 0.000 1.267 84 I HN 0.620 nan 8.210 nan 0.000 0.431 85 Q N 3.698 123.421 119.800 -0.129 0.000 2.484 85 Q HA 0.496 4.836 4.340 0.000 0.000 0.285 85 Q C -1.474 174.493 176.000 -0.055 0.000 1.097 85 Q CA -0.914 54.839 55.803 -0.083 0.000 0.802 85 Q CB 2.135 30.921 28.738 0.079 0.000 1.444 85 Q HN 0.370 nan 8.270 nan 0.000 0.429 86 Y N 0.800 121.146 120.300 0.076 0.000 2.610 86 Y HA 0.188 4.738 4.550 -0.000 0.000 0.332 86 Y C 0.792 176.772 175.900 0.135 0.000 1.201 86 Y CA -0.273 57.882 58.100 0.091 0.000 1.465 86 Y CB 0.424 38.925 38.460 0.067 0.000 1.283 86 Y HN 0.626 nan 8.280 nan 0.000 0.563 87 A N 4.609 127.627 122.820 0.329 0.000 2.466 87 A HA 0.176 4.496 4.320 0.000 0.000 0.238 87 A C -0.119 177.570 177.584 0.175 0.000 1.074 87 A CA -0.464 51.737 52.037 0.273 0.000 0.774 87 A CB 0.184 19.374 19.000 0.317 0.000 1.015 87 A HN 0.750 nan 8.150 nan 0.000 0.498 88 K N 1.579 122.040 120.400 0.101 0.000 2.240 88 K HA 0.267 4.587 4.320 0.000 0.000 0.271 88 K C -0.432 176.181 176.600 0.021 0.000 1.018 88 K CA -0.250 56.068 56.287 0.051 0.000 0.874 88 K CB 1.094 33.606 32.500 0.020 0.000 1.098 88 K HN 0.756 nan 8.250 nan 0.000 0.458 89 T N 3.083 117.649 114.554 0.019 0.000 2.476 89 T HA -0.091 4.259 4.350 0.000 0.000 0.236 89 T C -0.078 174.608 174.700 -0.023 0.000 1.100 89 T CA 0.626 62.727 62.100 0.001 0.000 1.485 89 T CB -0.366 68.504 68.868 0.003 0.000 1.093 89 T HN 0.400 nan 8.240 nan 0.000 0.495 90 D N 1.379 121.749 120.400 -0.050 0.000 2.553 90 D HA 0.274 4.914 4.640 0.000 0.000 0.249 90 D C 1.248 177.504 176.300 -0.074 0.000 1.062 90 D CA -0.607 53.353 54.000 -0.067 0.000 1.085 90 D CB 1.609 42.353 40.800 -0.094 0.000 1.350 90 D HN 0.422 nan 8.370 nan 0.000 0.575 91 S N -0.410 115.247 115.700 -0.072 0.000 2.561 91 S HA -0.044 4.426 4.470 0.000 0.000 0.225 91 S C 0.231 174.787 174.600 -0.074 0.000 0.977 91 S CA 0.394 58.559 58.200 -0.058 0.000 0.926 91 S CB -0.081 63.092 63.200 -0.045 0.000 0.769 91 S HN 0.287 nan 8.310 nan 0.000 0.533 92 D N 0.000 120.324 120.400 -0.126 0.000 6.856 92 D HA 0.000 4.640 4.640 0.000 0.000 0.175 92 D CA 0.000 53.906 54.000 -0.156 0.000 0.868 92 D CB 0.000 40.655 40.800 -0.242 0.000 0.688 92 D HN 0.000 nan 8.370 nan 0.000 0.683