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 2p1b_1_J DATA FIRST_RESID 15 DATA SEQUENCE QNYLFGCELK ADKDYHFKVD XXXXEHQLSL RTVSLGAGAK DELHIVEAEA DATA SEQUENCE MNYEGSPIKV TLATLKMSVQ PTVSLGGFEI TPPVVLRLKC GSGPVHISGQ DATA SEQUENCE HLVA 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.946 176.000 -0.090 0.000 1.003 15 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 15 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 16 N N -0.103 118.401 118.700 -0.327 0.000 2.240 16 N HA 0.775 5.515 4.740 0.000 0.000 0.302 16 N C -1.726 173.411 175.510 -0.622 0.000 1.106 16 N CA -0.368 52.529 53.050 -0.254 0.000 0.778 16 N CB 1.527 39.970 38.487 -0.075 0.000 1.431 16 N HN 0.390 nan 8.380 nan 0.000 0.479 17 Y N -0.157 120.208 120.300 0.108 0.000 2.562 17 Y HA 0.414 4.964 4.550 0.000 0.000 0.345 17 Y C -0.034 175.968 175.900 0.169 0.000 1.045 17 Y CA -1.170 56.996 58.100 0.110 0.000 1.028 17 Y CB 1.350 39.857 38.460 0.080 0.000 1.297 17 Y HN 0.357 nan 8.280 nan 0.000 0.463 18 L N 2.273 123.661 121.223 0.275 0.000 2.482 18 L HA 0.140 4.480 4.340 0.000 0.000 0.273 18 L C -0.638 176.431 176.870 0.331 0.000 1.228 18 L CA 0.410 55.385 54.840 0.226 0.000 0.827 18 L CB 0.476 42.615 42.059 0.134 0.000 1.099 18 L HN 0.691 nan 8.230 nan 0.000 0.494 19 F N 0.646 120.662 119.950 0.111 0.000 2.662 19 F HA 0.782 5.309 4.527 0.000 0.000 0.312 19 F C -0.277 175.535 175.800 0.019 0.000 1.113 19 F CA -0.285 57.770 58.000 0.093 0.000 0.951 19 F CB 2.143 41.163 39.000 0.034 0.000 1.344 19 F HN 0.415 nan 8.300 nan 0.000 0.462 20 G N 0.821 108.648 108.800 -1.621 0.000 2.411 20 G HA2 0.566 4.526 3.960 0.000 0.000 0.295 20 G HA3 0.566 4.526 3.960 0.000 0.000 0.295 20 G C -1.919 172.253 174.900 -1.214 0.000 1.542 20 G CA -0.250 44.165 45.100 -1.141 0.000 0.814 20 G HN 1.611 nan 8.290 nan 0.000 0.557 21 C N -0.969 117.843 119.300 -0.814 0.000 3.321 21 C HA 0.926 5.386 4.460 0.000 0.000 0.329 21 C C -0.894 173.863 174.990 -0.390 0.000 1.394 21 C CA -1.040 57.556 59.018 -0.703 0.000 1.291 21 C CB 1.516 28.468 27.740 -1.313 0.000 1.606 21 C HN 1.035 nan 8.230 nan 0.000 0.463 22 E N 0.225 120.264 120.200 -0.269 0.000 2.317 22 E HA 0.846 5.196 4.350 0.000 0.000 0.270 22 E C -1.615 174.908 176.600 -0.128 0.000 0.885 22 E CA -0.592 55.660 56.400 -0.247 0.000 0.760 22 E CB 1.979 31.537 29.700 -0.238 0.000 1.227 22 E HN 0.718 nan 8.360 nan 0.000 0.434 23 L N 1.432 122.579 121.223 -0.127 0.000 2.434 23 L HA 0.649 4.989 4.340 0.000 0.000 0.260 23 L C -0.850 176.000 176.870 -0.034 0.000 0.983 23 L CA -1.122 53.694 54.840 -0.040 0.000 0.820 23 L CB 1.890 43.939 42.059 -0.016 0.000 1.361 23 L HN 0.442 nan 8.230 nan 0.000 0.410 24 K N 0.324 120.725 120.400 0.001 0.000 2.512 24 K HA 0.749 5.069 4.320 0.000 0.000 0.263 24 K C 0.518 177.133 176.600 0.026 0.000 0.966 24 K CA -0.424 55.875 56.287 0.019 0.000 0.851 24 K CB 2.185 34.691 32.500 0.011 0.000 1.395 24 K HN 0.521 nan 8.250 nan 0.000 0.440 25 A N 0.979 123.817 122.820 0.029 0.000 1.933 25 A HA -0.295 4.025 4.320 0.000 0.000 0.252 25 A C 0.907 178.497 177.584 0.011 0.000 2.192 25 A CA 2.689 54.735 52.037 0.014 0.000 0.766 25 A CB -0.756 18.247 19.000 0.006 0.000 0.834 25 A HN 0.849 nan 8.150 nan 0.000 0.553 26 D N -2.129 118.280 120.400 0.015 0.000 2.620 26 D HA 0.183 4.823 4.640 0.000 0.000 0.260 26 D C -0.143 176.171 176.300 0.023 0.000 1.367 26 D CA -0.037 53.973 54.000 0.016 0.000 0.805 26 D CB 0.252 41.059 40.800 0.013 0.000 1.096 26 D HN 0.641 nan 8.370 nan 0.000 0.488 27 K N 1.538 121.954 120.400 0.027 0.000 2.367 27 K HA 0.248 4.569 4.320 0.000 0.000 0.263 27 K C -0.827 175.798 176.600 0.042 0.000 1.000 27 K CA -0.471 55.840 56.287 0.039 0.000 0.891 27 K CB 1.245 33.771 32.500 0.043 0.000 1.117 27 K HN -0.323 nan 8.250 nan 0.000 0.443 28 D N 2.238 122.657 120.400 0.031 0.000 2.354 28 D HA 0.135 4.775 4.640 0.000 0.000 0.247 28 D C -1.047 175.256 176.300 0.005 0.000 1.138 28 D CA 0.150 54.139 54.000 -0.020 0.000 0.958 28 D CB 0.585 41.327 40.800 -0.098 0.000 1.144 28 D HN 0.446 nan 8.370 nan 0.000 0.458 29 Y N 0.042 120.235 120.300 -0.178 0.000 2.485 29 Y HA 0.311 4.861 4.550 0.000 0.000 0.345 29 Y C -0.809 174.948 175.900 -0.238 0.000 0.998 29 Y CA -0.648 57.401 58.100 -0.086 0.000 1.059 29 Y CB 1.427 39.900 38.460 0.022 0.000 1.234 29 Y HN 0.314 nan 8.280 nan 0.000 0.461 30 H N 6.762 125.489 119.070 -0.570 0.000 2.762 30 H HA 0.202 4.758 4.556 0.000 0.000 0.310 30 H C -1.545 173.663 175.328 -0.200 0.000 1.004 30 H CA -0.530 55.361 56.048 -0.261 0.000 1.267 30 H CB 1.147 30.763 29.762 -0.243 0.000 1.437 30 H HN 0.627 nan 8.280 nan 0.000 0.498 31 F N 4.807 124.812 119.950 0.092 0.000 2.404 31 F HA 0.383 4.910 4.527 0.000 0.000 0.345 31 F C -0.322 175.455 175.800 -0.038 0.000 1.110 31 F CA -0.432 57.607 58.000 0.065 0.000 1.130 31 F CB 0.588 39.547 39.000 -0.068 0.000 1.129 31 F HN 0.523 nan 8.300 nan 0.000 0.500 32 K N 4.510 124.372 120.400 -0.897 0.000 2.636 32 K HA 0.630 4.950 4.320 0.000 0.000 0.268 32 K C -2.533 173.674 176.600 -0.655 0.000 0.958 32 K CA -1.000 54.904 56.287 -0.637 0.000 0.875 32 K CB 1.219 33.559 32.500 -0.267 0.000 1.382 32 K HN 0.395 nan 8.250 nan 0.000 0.405 33 V N 1.224 120.829 119.914 -0.514 0.000 3.113 33 V HA 0.642 4.762 4.120 0.000 0.000 0.316 33 V C -0.837 175.123 176.094 -0.223 0.000 1.125 33 V CA -0.187 61.880 62.300 -0.388 0.000 1.026 33 V CB 1.819 33.332 31.823 -0.516 0.000 1.080 33 V HN 1.090 nan 8.190 nan 0.000 0.444 40 H N 1.497 120.626 119.070 0.099 0.000 3.139 40 H HA 0.228 4.784 4.556 0.000 0.000 0.325 40 H C -1.513 173.889 175.328 0.122 0.000 1.146 40 H CA -0.471 55.663 56.048 0.144 0.000 1.351 40 H CB 1.842 31.701 29.762 0.162 0.000 2.005 40 H HN 0.372 nan 8.280 nan 0.000 0.517 41 Q N 2.245 122.218 119.800 0.289 0.000 2.345 41 Q HA 0.257 4.597 4.340 0.000 0.000 0.275 41 Q C -1.110 174.874 176.000 -0.027 0.000 1.063 41 Q CA -1.017 54.860 55.803 0.123 0.000 0.819 41 Q CB 3.561 32.346 28.738 0.078 0.000 1.356 41 Q HN 0.454 nan 8.270 nan 0.000 0.418 42 L N 1.462 122.546 121.223 -0.232 0.000 2.265 42 L HA 0.432 4.772 4.340 0.000 0.000 0.289 42 L C -0.516 176.167 176.870 -0.311 0.000 1.033 42 L CA 0.186 54.678 54.840 -0.580 0.000 0.814 42 L CB 1.500 42.928 42.059 -1.052 0.000 1.203 42 L HN 0.502 nan 8.230 nan 0.000 0.423 43 S N 6.175 121.755 115.700 -0.201 0.000 2.474 43 S HA 0.506 4.976 4.470 0.000 0.000 0.320 43 S C -0.270 174.306 174.600 -0.039 0.000 1.067 43 S CA -0.687 57.476 58.200 -0.062 0.000 1.127 43 S CB -0.182 63.023 63.200 0.007 0.000 0.971 43 S HN 0.599 nan 8.310 nan 0.000 0.472 44 L N 5.549 126.749 121.223 -0.039 0.000 2.416 44 L HA 0.361 4.701 4.340 0.000 0.000 0.272 44 L C 1.580 178.493 176.870 0.072 0.000 1.161 44 L CA -0.481 54.364 54.840 0.008 0.000 0.845 44 L CB 0.416 42.447 42.059 -0.048 0.000 1.119 44 L HN 0.598 nan 8.230 nan 0.000 0.464 45 R N 1.261 121.801 120.500 0.067 0.000 1.747 45 R HA 0.289 4.629 4.340 0.000 0.000 0.136 45 R C 0.251 176.582 176.300 0.052 0.000 2.116 45 R CA 0.515 56.651 56.100 0.060 0.000 1.739 45 R CB -0.228 30.101 30.300 0.048 0.000 1.333 45 R HN 0.732 nan 8.270 nan 0.000 0.480 46 T N -0.372 114.203 114.554 0.035 0.000 2.925 46 T HA 0.617 4.967 4.350 0.000 0.000 0.285 46 T C -0.089 174.624 174.700 0.022 0.000 1.021 46 T CA -0.705 61.411 62.100 0.027 0.000 1.042 46 T CB 1.817 70.692 68.868 0.013 0.000 1.037 46 T HN -0.026 nan 8.240 nan 0.000 0.481 47 V N 2.509 122.437 119.914 0.023 0.000 2.487 47 V HA 0.761 4.881 4.120 0.000 0.000 0.298 47 V C -0.245 175.857 176.094 0.014 0.000 1.028 47 V CA -0.797 61.514 62.300 0.018 0.000 0.860 47 V CB 1.249 33.086 31.823 0.022 0.000 0.991 47 V HN 1.276 nan 8.190 nan 0.000 0.427 48 S N 4.302 120.014 115.700 0.019 0.000 2.543 48 S HA 0.720 5.190 4.470 0.000 0.000 0.271 48 S C -0.990 173.618 174.600 0.012 0.000 1.148 48 S CA -0.921 57.285 58.200 0.010 0.000 0.914 48 S CB 1.257 64.460 63.200 0.006 0.000 1.096 48 S HN 0.510 nan 8.310 nan 0.000 0.471 49 L N 2.616 123.813 121.223 -0.044 0.000 2.453 49 L HA 0.511 4.851 4.340 0.000 0.000 0.272 49 L C 1.232 178.106 176.870 0.006 0.000 1.182 49 L CA -0.117 54.665 54.840 -0.096 0.000 0.858 49 L CB -0.054 41.897 42.059 -0.181 0.000 1.120 49 L HN 0.978 nan 8.230 nan 0.000 0.474 50 G N 1.083 109.919 108.800 0.060 0.000 2.502 50 G HA2 0.441 4.401 3.960 0.000 0.000 0.305 50 G HA3 0.441 4.401 3.960 0.000 0.000 0.305 50 G C 0.890 175.818 174.900 0.046 0.000 1.190 50 G CA -0.029 45.169 45.100 0.163 0.000 0.933 50 G HN 0.847 nan 8.290 nan 0.000 0.503 51 A N 0.389 123.237 122.820 0.045 0.000 1.900 51 A HA -0.158 4.162 4.320 0.000 0.000 0.225 51 A C 2.479 180.070 177.584 0.011 0.000 1.414 51 A CA 2.894 54.942 52.037 0.018 0.000 0.702 51 A CB -1.339 17.673 19.000 0.020 0.000 0.845 51 A HN 1.527 nan 8.150 nan 0.000 0.478 52 G N -1.032 107.777 108.800 0.015 0.000 2.956 52 G HA2 0.378 4.338 3.960 0.000 0.000 0.207 52 G HA3 0.378 4.338 3.960 0.000 0.000 0.207 52 G C 0.581 175.487 174.900 0.011 0.000 1.162 52 G CA 0.731 45.838 45.100 0.012 0.000 0.796 52 G HN 1.032 nan 8.290 nan 0.000 0.527 53 A N 0.414 123.229 122.820 -0.009 0.000 2.511 53 A HA 0.449 4.769 4.320 0.000 0.000 0.242 53 A C 0.456 178.063 177.584 0.038 0.000 1.069 53 A CA -0.020 52.010 52.037 -0.013 0.000 0.763 53 A CB 0.341 19.249 19.000 -0.153 0.000 1.001 53 A HN 0.355 nan 8.150 nan 0.000 0.498 54 K N 1.093 121.559 120.400 0.109 0.000 2.237 54 K HA 0.134 4.454 4.320 0.000 0.000 0.270 54 K C 0.004 176.677 176.600 0.122 0.000 1.015 54 K CA -0.087 56.258 56.287 0.098 0.000 0.949 54 K CB 0.622 33.176 32.500 0.090 0.000 0.976 54 K HN 0.686 nan 8.250 nan 0.000 0.472 55 D N 2.989 123.434 120.400 0.076 0.000 2.941 55 D HA -0.051 4.589 4.640 0.000 0.000 0.236 55 D C -0.551 175.799 176.300 0.085 0.000 1.147 55 D CA -0.016 54.028 54.000 0.074 0.000 0.975 55 D CB -0.244 40.581 40.800 0.042 0.000 1.162 55 D HN 0.454 nan 8.370 nan 0.000 0.444 56 E N -0.750 119.528 120.200 0.129 0.000 2.259 56 E HA 0.371 4.721 4.350 0.000 0.000 0.257 56 E C -0.291 176.367 176.600 0.097 0.000 0.998 56 E CA -1.226 55.210 56.400 0.060 0.000 0.866 56 E CB 1.080 30.768 29.700 -0.021 0.000 1.220 56 E HN 0.014 nan 8.360 nan 0.000 0.415 57 L N 0.938 122.154 121.223 -0.011 0.000 2.473 57 L HA 0.108 4.448 4.340 0.000 0.000 0.268 57 L C -0.548 176.254 176.870 -0.113 0.000 1.215 57 L CA 0.564 55.406 54.840 0.003 0.000 0.823 57 L CB 0.249 42.293 42.059 -0.025 0.000 1.099 57 L HN 0.534 nan 8.230 nan 0.000 0.483 58 H N 5.385 124.458 119.070 0.005 0.000 3.162 58 H HA 0.334 4.890 4.556 0.000 0.000 0.309 58 H C -0.969 174.363 175.328 0.005 0.000 1.156 58 H CA -0.483 55.567 56.048 0.003 0.000 1.586 58 H CB 0.998 30.761 29.762 0.002 0.000 1.740 58 H HN 0.393 nan 8.280 nan 0.000 0.525 59 I N 4.134 124.739 120.570 0.058 0.000 2.312 59 I HA 0.137 4.307 4.170 0.000 0.000 0.291 59 I C 0.400 176.548 176.117 0.050 0.000 1.031 59 I CA -0.606 60.722 61.300 0.048 0.000 1.293 59 I CB 1.472 39.484 38.000 0.019 0.000 1.403 59 I HN 0.104 nan 8.210 nan 0.000 0.484 60 V N 6.974 126.920 119.914 0.053 0.000 2.427 60 V HA 0.354 4.474 4.120 0.000 0.000 0.286 60 V C 0.134 176.243 176.094 0.024 0.000 1.034 60 V CA -0.515 61.808 62.300 0.038 0.000 0.893 60 V CB 1.604 33.448 31.823 0.034 0.000 0.982 60 V HN 0.865 nan 8.190 nan 0.000 0.452 61 E N 4.044 124.250 120.200 0.011 0.000 2.392 61 E HA 0.889 5.239 4.350 0.000 0.000 0.269 61 E C -1.034 175.555 176.600 -0.019 0.000 0.924 61 E CA -1.061 55.341 56.400 0.002 0.000 0.784 61 E CB 2.483 32.188 29.700 0.008 0.000 1.292 61 E HN 0.714 nan 8.360 nan 0.000 0.447 62 A N 1.353 124.152 122.820 -0.035 0.000 2.380 62 A HA 0.587 4.907 4.320 0.000 0.000 0.315 62 A C -1.057 176.506 177.584 -0.035 0.000 1.101 62 A CA -0.684 51.319 52.037 -0.056 0.000 0.771 62 A CB 1.794 20.717 19.000 -0.129 0.000 1.287 62 A HN 0.678 nan 8.150 nan 0.000 0.436 63 E N 0.000 120.184 120.200 -0.027 0.000 2.224 63 E HA 0.638 4.989 4.350 0.000 0.000 0.265 63 E C -0.799 175.800 176.600 -0.001 0.000 0.878 63 E CA -0.419 55.977 56.400 -0.007 0.000 0.759 63 E CB 1.843 31.544 29.700 0.002 0.000 1.164 63 E HN 1.063 nan 8.360 nan 0.000 0.414 64 A N 3.503 126.327 122.820 0.007 0.000 2.564 64 A HA 0.496 4.816 4.320 0.000 0.000 0.291 64 A C -1.318 176.284 177.584 0.030 0.000 1.102 64 A CA -0.822 51.225 52.037 0.017 0.000 0.660 64 A CB 1.193 20.194 19.000 0.002 0.000 1.283 64 A HN 0.664 nan 8.150 nan 0.000 0.430 65 M N 1.896 121.519 119.600 0.038 0.000 2.200 65 M HA 0.244 4.724 4.480 0.000 0.000 0.355 65 M C 0.548 176.889 176.300 0.068 0.000 1.283 65 M CA 0.051 55.380 55.300 0.047 0.000 1.124 65 M CB 0.221 32.848 32.600 0.044 0.000 1.625 65 M HN 0.889 nan 8.290 nan 0.000 0.463 66 N N 2.540 121.283 118.700 0.072 0.000 2.418 66 N HA 0.046 4.786 4.740 0.000 0.000 0.283 66 N C 0.294 175.895 175.510 0.152 0.000 1.267 66 N CA -0.363 52.751 53.050 0.106 0.000 0.975 66 N CB 0.079 38.619 38.487 0.089 0.000 1.167 66 N HN 0.599 nan 8.380 nan 0.000 0.581 67 Y N -0.495 119.820 120.300 0.025 0.000 2.263 67 Y HA 0.017 4.567 4.550 0.000 0.000 0.292 67 Y C 1.238 177.149 175.900 0.018 0.000 1.130 67 Y CA 1.468 59.581 58.100 0.022 0.000 1.179 67 Y CB -0.301 38.171 38.460 0.021 0.000 0.998 67 Y HN 0.645 nan 8.280 nan 0.000 0.532 68 E N -0.248 119.933 120.200 -0.032 0.000 2.515 68 E HA 0.104 4.454 4.350 0.000 0.000 0.201 68 E C 1.850 178.389 176.600 -0.101 0.000 1.071 68 E CA 0.946 57.270 56.400 -0.126 0.000 0.880 68 E CB -0.549 29.130 29.700 -0.035 0.000 0.828 68 E HN 0.619 nan 8.360 nan 0.000 0.540 69 G N -0.196 108.569 108.800 -0.058 0.000 2.308 69 G HA2 -0.323 3.637 3.960 0.000 0.000 0.221 69 G HA3 -0.323 3.637 3.960 0.000 0.000 0.221 69 G C 0.766 175.662 174.900 -0.007 0.000 1.032 69 G CA 0.177 45.256 45.100 -0.036 0.000 0.623 69 G HN 0.423 nan 8.290 nan 0.000 0.506 70 S N 2.123 117.822 115.700 -0.002 0.000 2.626 70 S HA 0.602 5.072 4.470 0.000 0.000 0.257 70 S C -2.355 172.257 174.600 0.019 0.000 1.288 70 S CA -0.466 57.738 58.200 0.007 0.000 0.980 70 S CB 1.619 64.824 63.200 0.007 0.000 0.975 70 S HN 0.578 nan 8.310 nan 0.000 0.577 71 P HA 0.483 nan 4.420 nan 0.000 0.301 71 P C -0.876 176.439 177.300 0.025 0.000 1.338 71 P CA -0.597 62.518 63.100 0.024 0.000 0.834 71 P CB 0.635 32.348 31.700 0.022 0.000 0.967 72 I N -0.257 120.331 120.570 0.030 0.000 2.648 72 I HA 0.613 4.783 4.170 0.000 0.000 0.304 72 I C -0.290 175.842 176.117 0.025 0.000 1.009 72 I CA -1.333 59.986 61.300 0.030 0.000 1.114 72 I CB 2.375 40.399 38.000 0.040 0.000 1.293 72 I HN 0.044 nan 8.210 nan 0.000 0.449 73 K N 3.395 123.809 120.400 0.023 0.000 2.185 73 K HA 0.731 5.051 4.320 0.000 0.000 0.269 73 K C -1.304 175.312 176.600 0.026 0.000 0.987 73 K CA -0.648 55.651 56.287 0.019 0.000 0.865 73 K CB 2.204 34.714 32.500 0.016 0.000 1.090 73 K HN 0.483 nan 8.250 nan 0.000 0.450 74 V N 2.044 121.973 119.914 0.024 0.000 2.925 74 V HA 0.269 4.389 4.120 0.000 0.000 0.311 74 V C -0.677 175.441 176.094 0.040 0.000 1.104 74 V CA -0.743 61.583 62.300 0.044 0.000 0.954 74 V CB 2.624 34.486 31.823 0.066 0.000 1.022 74 V HN 0.769 nan 8.190 nan 0.000 0.427 75 T N 5.585 120.173 114.554 0.057 0.000 2.743 75 T HA 0.407 4.757 4.350 0.000 0.000 0.293 75 T C 1.093 175.846 174.700 0.088 0.000 0.945 75 T CA -0.179 61.955 62.100 0.056 0.000 1.030 75 T CB 0.841 69.738 68.868 0.048 0.000 0.912 75 T HN 0.446 nan 8.240 nan 0.000 0.483 76 L N 1.861 123.128 121.223 0.074 0.000 2.202 76 L HA 0.443 4.783 4.340 0.000 0.000 0.205 76 L C 1.138 178.066 176.870 0.097 0.000 1.083 76 L CA 0.231 55.137 54.840 0.109 0.000 0.790 76 L CB -0.126 41.963 42.059 0.050 0.000 0.942 76 L HN 0.660 nan 8.230 nan 0.000 0.452 77 A N -1.014 121.846 122.820 0.067 0.000 2.599 77 A HA 0.600 4.920 4.320 0.000 0.000 0.294 77 A C -0.918 176.698 177.584 0.054 0.000 1.055 77 A CA -0.365 51.707 52.037 0.058 0.000 0.683 77 A CB 1.221 20.253 19.000 0.054 0.000 1.278 77 A HN -0.096 nan 8.150 nan 0.000 0.412 78 T N 1.916 116.499 114.554 0.050 0.000 2.809 78 T HA 0.602 4.952 4.350 0.000 0.000 0.296 78 T C -0.735 173.998 174.700 0.057 0.000 1.015 78 T CA 0.004 62.135 62.100 0.052 0.000 0.954 78 T CB 0.027 68.918 68.868 0.039 0.000 0.950 78 T HN 0.461 nan 8.240 nan 0.000 0.450 79 L N 2.749 124.021 121.223 0.081 0.000 2.341 79 L HA 0.710 5.050 4.340 0.000 0.000 0.267 79 L C -0.055 176.875 176.870 0.099 0.000 1.009 79 L CA -0.793 54.090 54.840 0.072 0.000 0.819 79 L CB 1.927 44.015 42.059 0.048 0.000 1.323 79 L HN 0.371 nan 8.230 nan 0.000 0.425 80 K N 1.514 121.952 120.400 0.064 0.000 2.652 80 K HA 0.245 4.565 4.320 0.000 0.000 0.249 80 K C 0.488 177.111 176.600 0.038 0.000 0.986 80 K CA -0.642 55.689 56.287 0.073 0.000 0.867 80 K CB 1.533 34.068 32.500 0.059 0.000 1.201 80 K HN 0.567 nan 8.250 nan 0.000 0.450 81 M N 2.657 122.274 119.600 0.029 0.000 2.195 81 M HA -0.213 4.267 4.480 0.000 0.000 0.254 81 M C 1.200 177.506 176.300 0.009 0.000 1.083 81 M CA 2.613 57.915 55.300 0.003 0.000 1.069 81 M CB -0.203 32.397 32.600 0.000 0.000 1.364 81 M HN 0.515 nan 8.290 nan 0.000 0.403 82 S N -2.717 112.993 115.700 0.018 0.000 2.572 82 S HA 0.287 4.757 4.470 0.000 0.000 0.228 82 S C 0.999 175.607 174.600 0.012 0.000 0.963 82 S CA 0.019 58.227 58.200 0.013 0.000 0.939 82 S CB 0.161 63.370 63.200 0.015 0.000 0.804 82 S HN 0.301 nan 8.310 nan 0.000 0.480 83 V N -0.010 119.913 119.914 0.014 0.000 3.177 83 V HA 0.413 4.533 4.120 0.000 0.000 0.220 83 V C 0.209 176.310 176.094 0.012 0.000 1.395 83 V CA 0.143 62.451 62.300 0.013 0.000 1.317 83 V CB 0.516 32.349 31.823 0.017 0.000 1.148 83 V HN 0.501 nan 8.190 nan 0.000 0.499 84 Q N 1.025 120.833 119.800 0.014 0.000 3.605 84 Q HA 0.266 4.606 4.340 0.000 0.000 0.222 84 Q C -2.347 173.657 176.000 0.007 0.000 0.915 84 Q CA -1.289 54.521 55.803 0.011 0.000 0.731 84 Q CB 2.190 30.937 28.738 0.016 0.000 1.423 84 Q HN 0.279 nan 8.270 nan 0.000 0.446 85 P HA -0.019 nan 4.420 nan 0.000 0.239 85 P C -0.501 176.791 177.300 -0.012 0.000 1.184 85 P CA 0.567 63.659 63.100 -0.014 0.000 0.760 85 P CB 0.401 32.092 31.700 -0.015 0.000 0.884 86 T N -0.655 113.897 114.554 -0.003 0.000 3.295 86 T HA 0.296 4.646 4.350 0.000 0.000 0.331 86 T C -0.908 173.797 174.700 0.009 0.000 1.142 86 T CA -0.394 61.707 62.100 0.001 0.000 1.078 86 T CB 2.041 70.907 68.868 -0.003 0.000 1.150 86 T HN -0.364 nan 8.240 nan 0.000 0.465 87 V N 2.320 122.244 119.914 0.017 0.000 2.513 87 V HA 0.777 4.897 4.120 0.000 0.000 0.299 87 V C -0.007 176.104 176.094 0.028 0.000 1.035 87 V CA -0.645 61.669 62.300 0.024 0.000 0.889 87 V CB 2.022 33.865 31.823 0.034 0.000 0.988 87 V HN 0.886 nan 8.190 nan 0.000 0.440 88 S N 3.759 119.475 115.700 0.027 0.000 2.498 88 S HA 0.568 5.038 4.470 0.000 0.000 0.317 88 S C 0.506 175.131 174.600 0.042 0.000 1.090 88 S CA -0.658 57.560 58.200 0.031 0.000 1.089 88 S CB 0.907 64.118 63.200 0.019 0.000 0.997 88 S HN 0.591 nan 8.310 nan 0.000 0.470 89 L N 4.085 125.349 121.223 0.068 0.000 2.477 89 L HA 0.359 4.699 4.340 0.000 0.000 0.220 89 L C 1.506 178.416 176.870 0.065 0.000 1.106 89 L CA 0.085 54.981 54.840 0.094 0.000 0.851 89 L CB -0.709 41.476 42.059 0.211 0.000 0.994 89 L HN 0.911 nan 8.230 nan 0.000 0.462 90 G N 1.350 110.183 108.800 0.055 0.000 2.325 90 G HA2 -0.058 3.902 3.960 0.000 0.000 0.274 90 G HA3 -0.058 3.902 3.960 0.000 0.000 0.274 90 G C 0.827 175.755 174.900 0.045 0.000 0.921 90 G CA 0.329 45.451 45.100 0.038 0.000 1.340 90 G HN 0.795 nan 8.290 nan 0.000 0.447 91 G N -0.152 108.692 108.800 0.072 0.000 2.368 91 G HA2 -0.078 3.882 3.960 0.000 0.000 0.290 91 G HA3 -0.078 3.882 3.960 0.000 0.000 0.290 91 G C 0.115 175.098 174.900 0.138 0.000 1.098 91 G CA 0.200 45.348 45.100 0.080 0.000 1.073 91 G HN 1.805 nan 8.290 nan 0.000 0.511 92 F N 0.940 120.879 119.950 -0.019 0.000 2.371 92 F HA 0.495 5.022 4.527 0.000 0.000 0.363 92 F C 0.527 176.305 175.800 -0.037 0.000 1.122 92 F CA -0.995 56.992 58.000 -0.022 0.000 1.129 92 F CB 0.653 39.642 39.000 -0.019 0.000 1.173 92 F HN 0.256 nan 8.300 nan 0.000 0.489 93 E N 6.951 127.390 120.200 0.399 0.000 2.167 93 E HA 0.398 4.748 4.350 0.000 0.000 0.284 93 E C -0.743 175.924 176.600 0.111 0.000 1.016 93 E CA -0.350 56.143 56.400 0.154 0.000 0.817 93 E CB 1.701 31.462 29.700 0.102 0.000 1.080 93 E HN 0.559 nan 8.360 nan 0.000 0.397 94 I N 2.418 122.953 120.570 -0.057 0.000 2.465 94 I HA 0.213 4.383 4.170 0.000 0.000 0.291 94 I C -0.198 175.897 176.117 -0.038 0.000 1.014 94 I CA -0.833 60.420 61.300 -0.079 0.000 1.093 94 I CB 2.233 40.098 38.000 -0.224 0.000 1.267 94 I HN 0.348 nan 8.210 nan 0.000 0.431 95 T N 7.165 121.731 114.554 0.020 0.000 2.737 95 T HA 0.220 4.570 4.350 0.000 0.000 0.296 95 T C -2.145 172.596 174.700 0.069 0.000 0.922 95 T CA -0.944 61.190 62.100 0.057 0.000 1.079 95 T CB 0.261 69.170 68.868 0.069 0.000 0.892 95 T HN 0.392 nan 8.240 nan 0.000 0.514 96 P HA 0.156 nan 4.420 nan 0.000 0.270 96 P C -2.430 174.905 177.300 0.060 0.000 1.227 96 P CA -1.159 62.020 63.100 0.131 0.000 0.788 96 P CB -0.330 31.475 31.700 0.175 0.000 0.926 97 P HA 0.192 nan 4.420 nan 0.000 0.275 97 P C -0.858 176.491 177.300 0.081 0.000 1.228 97 P CA -0.064 63.061 63.100 0.041 0.000 0.786 97 P CB 1.099 32.803 31.700 0.008 0.000 0.927 98 V N 2.648 122.639 119.914 0.128 0.000 2.971 98 V HA 0.443 4.563 4.120 0.000 0.000 0.309 98 V C -1.068 175.083 176.094 0.095 0.000 1.130 98 V CA -0.789 61.564 62.300 0.088 0.000 0.964 98 V CB 2.565 34.411 31.823 0.038 0.000 1.029 98 V HN 0.303 nan 8.190 nan 0.000 0.427 99 V N 6.623 126.549 119.914 0.020 0.000 2.555 99 V HA 0.596 4.716 4.120 0.000 0.000 0.302 99 V C -0.439 175.640 176.094 -0.025 0.000 1.038 99 V CA -0.598 61.661 62.300 -0.068 0.000 0.887 99 V CB 1.650 33.385 31.823 -0.146 0.000 0.991 99 V HN 0.734 nan 8.190 nan 0.000 0.434 100 L N 5.873 127.107 121.223 0.018 0.000 2.362 100 L HA 0.851 5.191 4.340 0.000 0.000 0.275 100 L C -0.144 176.738 176.870 0.020 0.000 0.998 100 L CA -0.537 54.322 54.840 0.031 0.000 0.820 100 L CB 1.855 43.956 42.059 0.071 0.000 1.270 100 L HN 0.863 nan 8.230 nan 0.000 0.415 101 R N 2.162 122.664 120.500 0.004 0.000 2.728 101 R HA 0.572 4.912 4.340 0.000 0.000 0.274 101 R C -2.108 174.199 176.300 0.012 0.000 1.030 101 R CA -1.053 55.051 56.100 0.007 0.000 0.876 101 R CB 1.143 31.439 30.300 -0.006 0.000 1.259 101 R HN 0.234 nan 8.270 nan 0.000 0.468 102 L N 2.605 123.840 121.223 0.018 0.000 2.261 102 L HA 0.323 4.664 4.340 0.000 0.000 0.289 102 L C 1.524 178.399 176.870 0.008 0.000 1.059 102 L CA 0.120 54.975 54.840 0.025 0.000 0.816 102 L CB 1.122 43.207 42.059 0.042 0.000 1.191 102 L HN 0.845 nan 8.230 nan 0.000 0.431 103 K N 2.269 122.673 120.400 0.006 0.000 2.160 103 K HA -0.095 4.225 4.320 0.000 0.000 0.206 103 K C 0.018 176.609 176.600 -0.016 0.000 1.047 103 K CA 1.316 57.602 56.287 -0.002 0.000 0.930 103 K CB 0.160 32.662 32.500 0.002 0.000 0.720 103 K HN 0.834 nan 8.250 nan 0.000 0.450 104 C N -3.498 115.783 119.300 -0.032 0.000 3.276 104 C HA 0.688 5.148 4.460 0.000 0.000 0.394 104 C C -0.545 174.350 174.990 -0.159 0.000 1.065 104 C CA -0.570 58.406 59.018 -0.071 0.000 1.159 104 C CB 1.027 28.726 27.740 -0.067 0.000 1.527 104 C HN 0.500 nan 8.230 nan 0.000 0.571 105 G N 2.289 110.963 108.800 -0.211 0.000 2.634 105 G HA2 0.459 4.419 3.960 0.000 0.000 0.568 105 G HA3 0.459 4.419 3.960 0.000 0.000 0.568 105 G C 0.327 175.128 174.900 -0.165 0.000 1.495 105 G CA 0.249 45.059 45.100 -0.484 0.000 0.903 105 G HN 2.421 nan 8.290 nan 0.000 0.646 106 S N 0.888 116.547 115.700 -0.068 0.000 2.423 106 S HA 0.264 4.734 4.470 0.000 0.000 0.238 106 S C 2.204 176.901 174.600 0.161 0.000 1.028 106 S CA 1.698 59.942 58.200 0.074 0.000 1.000 106 S CB -0.505 62.745 63.200 0.082 0.000 0.797 106 S HN 2.863 nan 8.310 nan 0.000 0.487 107 G N 1.216 110.259 108.800 0.405 0.000 2.782 107 G HA2 -0.101 3.860 3.960 0.000 0.000 0.228 107 G HA3 -0.101 3.860 3.960 0.000 0.000 0.228 107 G C -3.017 171.918 174.900 0.058 0.000 1.372 107 G CA -0.566 44.638 45.100 0.175 0.000 0.862 107 G HN 0.518 nan 8.290 nan 0.000 0.547 108 P HA 0.495 nan 4.420 nan 0.000 0.273 108 P C -0.332 176.873 177.300 -0.159 0.000 1.250 108 P CA -0.393 62.641 63.100 -0.110 0.000 0.793 108 P CB 0.945 32.547 31.700 -0.165 0.000 1.011 109 V N 1.431 121.226 119.914 -0.199 0.000 2.567 109 V HA 0.193 4.313 4.120 0.000 0.000 0.298 109 V C -0.475 175.486 176.094 -0.221 0.000 1.047 109 V CA -0.547 61.659 62.300 -0.158 0.000 0.880 109 V CB 1.193 32.973 31.823 -0.072 0.000 1.009 109 V HN 0.571 nan 8.190 nan 0.000 0.429 110 H N 5.368 124.387 119.070 -0.086 0.000 2.668 110 H HA 0.521 5.077 4.556 0.000 0.000 0.303 110 H C -0.516 174.751 175.328 -0.103 0.000 1.074 110 H CA 0.057 56.044 56.048 -0.101 0.000 1.406 110 H CB 1.666 31.373 29.762 -0.090 0.000 1.442 110 H HN 0.460 nan 8.280 nan 0.000 0.482 111 I N 3.126 123.666 120.570 -0.050 0.000 2.378 111 I HA 0.122 4.292 4.170 0.000 0.000 0.291 111 I C 0.301 176.352 176.117 -0.111 0.000 0.992 111 I CA -0.558 60.704 61.300 -0.065 0.000 1.154 111 I CB 1.655 39.607 38.000 -0.079 0.000 1.315 111 I HN 0.447 nan 8.210 nan 0.000 0.448 112 S N 4.123 119.798 115.700 -0.042 0.000 2.568 112 S HA 0.993 5.463 4.470 0.000 0.000 0.302 112 S C -0.312 174.322 174.600 0.056 0.000 1.082 112 S CA -0.476 57.699 58.200 -0.041 0.000 1.009 112 S CB 2.709 65.894 63.200 -0.024 0.000 1.069 112 S HN 0.977 nan 8.310 nan 0.000 0.500 113 G N 0.787 109.662 108.800 0.124 0.000 2.450 113 G HA2 0.513 4.473 3.960 0.000 0.000 0.273 113 G HA3 0.513 4.473 3.960 0.000 0.000 0.273 113 G C -2.190 172.833 174.900 0.205 0.000 1.221 113 G CA -0.724 44.481 45.100 0.175 0.000 0.900 113 G HN 0.763 nan 8.290 nan 0.000 0.483 114 Q N -0.799 119.089 119.800 0.147 0.000 2.421 114 Q HA 0.438 4.778 4.340 0.000 0.000 0.280 114 Q C -1.618 174.445 176.000 0.105 0.000 1.085 114 Q CA -0.940 54.958 55.803 0.158 0.000 0.807 114 Q CB 2.786 31.588 28.738 0.108 0.000 1.405 114 Q HN 0.542 nan 8.270 nan 0.000 0.419 115 H N 2.637 121.802 119.070 0.158 0.000 2.661 115 H HA 0.387 4.943 4.556 0.000 0.000 0.290 115 H C -1.365 174.141 175.328 0.297 0.000 1.082 115 H CA -0.299 55.875 56.048 0.211 0.000 1.234 115 H CB 0.028 30.011 29.762 0.369 0.000 1.387 115 H HN 0.480 nan 8.280 nan 0.000 0.476 116 L N 5.183 126.657 121.223 0.418 0.000 2.312 116 L HA 0.407 4.747 4.340 0.000 0.000 0.281 116 L C -0.229 176.815 176.870 0.291 0.000 1.070 116 L CA -0.964 54.047 54.840 0.285 0.000 0.805 116 L CB 1.605 43.747 42.059 0.139 0.000 1.174 116 L HN 0.221 nan 8.230 nan 0.000 0.434 117 V N 2.004 121.996 119.914 0.130 0.000 2.588 117 V HA 0.585 4.705 4.120 0.000 0.000 0.304 117 V C 0.623 176.642 176.094 -0.125 0.000 1.042 117 V CA -0.999 61.207 62.300 -0.156 0.000 0.877 117 V CB 1.420 33.208 31.823 -0.059 0.000 0.996 117 V HN 1.008 nan 8.190 nan 0.000 0.425 118 A N 0.000 122.696 122.820 -0.207 0.000 2.254 118 A HA 0.000 4.320 4.320 0.000 0.000 0.244 118 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 118 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486