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 2e7d_1_B DATA FIRST_RESID 11 DATA SEQUENCE LTDLQEAHFV VFESEENSES VMDGFVEHPF YTATLNGQKY VVMKTKDDSY DATA SEQUENCE WKDLIVEGKR VTTVSKDPKN NSRTLIFPYI PDKAVYNAIV KVVVANIGYE DATA SEQUENCE GQYHVRIINQ DI 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.834 176.870 -0.059 0.000 1.165 11 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 11 L CB 0.000 42.001 42.059 -0.096 0.000 0.961 12 T N -2.778 111.751 114.554 -0.042 0.000 2.906 12 T HA 0.605 4.955 4.350 0.000 0.000 0.295 12 T C -0.117 174.567 174.700 -0.027 0.000 1.075 12 T CA -0.321 61.759 62.100 -0.033 0.000 1.005 12 T CB 2.432 71.286 68.868 -0.024 0.000 1.136 12 T HN 0.632 nan 8.240 nan 0.000 0.498 13 D N 0.180 120.566 120.400 -0.024 0.000 2.746 13 D HA -0.146 4.494 4.640 0.000 0.000 0.236 13 D C -0.556 175.740 176.300 -0.007 0.000 1.129 13 D CA 0.295 54.285 54.000 -0.017 0.000 0.691 13 D CB -1.464 39.323 40.800 -0.021 0.000 1.077 13 D HN 0.712 nan 8.370 nan 0.000 0.432 14 L N 1.119 122.336 121.223 -0.010 0.000 2.536 14 L HA 0.078 4.418 4.340 0.000 0.000 0.282 14 L C 0.861 177.802 176.870 0.117 0.000 1.147 14 L CA 0.371 55.219 54.840 0.013 0.000 0.936 14 L CB 0.308 42.312 42.059 -0.092 0.000 1.279 14 L HN 0.068 nan 8.230 nan 0.000 0.461 15 Q N 3.138 123.035 119.800 0.163 0.000 2.306 15 Q HA 0.375 4.715 4.340 0.000 0.000 0.265 15 Q C -0.430 175.686 176.000 0.195 0.000 1.022 15 Q CA -0.638 55.264 55.803 0.164 0.000 0.853 15 Q CB 2.272 31.037 28.738 0.045 0.000 1.327 15 Q HN 0.495 nan 8.270 nan 0.000 0.449 16 E N 0.488 120.708 120.200 0.033 0.000 2.404 16 E HA 0.459 4.809 4.350 0.000 0.000 0.261 16 E C -0.719 175.789 176.600 -0.154 0.000 1.074 16 E CA -0.126 56.080 56.400 -0.323 0.000 0.917 16 E CB 0.875 30.429 29.700 -0.244 0.000 0.965 16 E HN 0.598 nan 8.360 nan 0.000 0.433 17 A N 2.149 124.903 122.820 -0.110 0.000 2.524 17 A HA 0.494 4.814 4.320 0.000 0.000 0.286 17 A C -1.402 176.321 177.584 0.232 0.000 1.203 17 A CA -0.661 51.414 52.037 0.062 0.000 0.736 17 A CB 1.094 20.292 19.000 0.330 0.000 1.322 17 A HN 0.744 nan 8.150 nan 0.000 0.424 18 H N -0.433 118.721 119.070 0.139 0.000 2.725 18 H HA 0.523 5.079 4.556 0.000 0.000 0.283 18 H C -1.721 173.492 175.328 -0.191 0.000 1.110 18 H CA -0.043 55.997 56.048 -0.013 0.000 1.289 18 H CB 0.668 30.377 29.762 -0.088 0.000 1.400 18 H HN 0.412 nan 8.280 nan 0.000 0.493 19 F N 1.669 121.492 119.950 -0.211 0.000 2.577 19 F HA 0.536 5.063 4.527 0.000 0.000 0.318 19 F C -0.396 175.054 175.800 -0.583 0.000 1.065 19 F CA -1.019 56.682 58.000 -0.499 0.000 0.929 19 F CB 2.175 40.658 39.000 -0.862 0.000 1.237 19 F HN 0.194 nan 8.300 nan 0.000 0.468 20 V N 2.287 122.029 119.914 -0.287 0.000 3.048 20 V HA 0.626 4.746 4.120 0.000 0.000 0.303 20 V C -1.831 174.252 176.094 -0.018 0.000 1.214 20 V CA -0.739 61.497 62.300 -0.107 0.000 0.984 20 V CB 2.417 34.168 31.823 -0.120 0.000 1.054 20 V HN 0.451 nan 8.190 nan 0.000 0.430 21 V N 6.967 127.007 119.914 0.211 0.000 2.334 21 V HA 0.466 4.586 4.120 0.000 0.000 0.267 21 V C -0.196 176.149 176.094 0.419 0.000 1.040 21 V CA -0.272 62.195 62.300 0.279 0.000 0.866 21 V CB 0.535 32.549 31.823 0.319 0.000 1.019 21 V HN 0.621 nan 8.190 nan 0.000 0.468 22 F N 2.300 122.306 119.950 0.095 0.000 2.408 22 F HA 0.497 5.024 4.527 -0.000 0.000 0.325 22 F C 1.033 176.879 175.800 0.076 0.000 1.082 22 F CA -1.650 56.393 58.000 0.070 0.000 1.032 22 F CB 1.044 40.078 39.000 0.056 0.000 1.259 22 F HN 0.481 nan 8.300 nan 0.000 0.503 23 E N -0.228 120.070 120.200 0.163 0.000 2.371 23 E HA 0.121 4.471 4.350 0.000 0.000 0.257 23 E C 0.972 177.657 176.600 0.142 0.000 1.134 23 E CA 0.298 56.767 56.400 0.116 0.000 0.919 23 E CB 0.727 30.449 29.700 0.037 0.000 1.025 23 E HN 0.638 nan 8.360 nan 0.000 0.438 24 S N 1.550 117.335 115.700 0.142 0.000 2.374 24 S HA -0.259 4.211 4.470 0.000 0.000 0.227 24 S C 1.278 175.936 174.600 0.097 0.000 1.037 24 S CA 1.634 59.916 58.200 0.136 0.000 1.024 24 S CB -0.166 63.115 63.200 0.135 0.000 0.861 24 S HN 0.573 nan 8.310 nan 0.000 0.456 25 E N 0.390 120.629 120.200 0.065 0.000 2.399 25 E HA 0.233 4.583 4.350 0.000 0.000 0.205 25 E C 0.110 176.726 176.600 0.026 0.000 0.906 25 E CA 0.009 56.434 56.400 0.042 0.000 0.998 25 E CB 0.432 30.146 29.700 0.024 0.000 1.002 25 E HN 0.605 nan 8.360 nan 0.000 0.501 26 E N 1.335 121.536 120.200 0.001 0.000 2.191 26 E HA 0.255 4.605 4.350 0.000 0.000 0.274 26 E C -0.767 175.757 176.600 -0.127 0.000 0.948 26 E CA -0.371 55.998 56.400 -0.051 0.000 0.802 26 E CB 1.278 30.932 29.700 -0.077 0.000 1.137 26 E HN 0.068 nan 8.360 nan 0.000 0.397 27 N N 1.364 119.977 118.700 -0.144 0.000 3.103 27 N HA 0.076 4.817 4.740 0.000 0.000 0.305 27 N C -1.169 173.792 175.510 -0.916 0.000 1.232 27 N CA 0.019 52.902 53.050 -0.278 0.000 1.190 27 N CB 0.305 38.824 38.487 0.053 0.000 1.461 27 N HN 0.172 nan 8.380 nan 0.000 0.538 28 S N 0.310 115.251 115.700 -1.264 0.000 2.570 28 S HA 0.207 4.677 4.470 0.000 0.000 0.270 28 S C -0.613 173.491 174.600 -0.827 0.000 1.149 28 S CA -0.912 56.672 58.200 -1.026 0.000 0.837 28 S CB 1.818 64.770 63.200 -0.413 0.000 1.124 28 S HN 0.263 nan 8.310 nan 0.000 0.465 29 E N 1.760 121.743 120.200 -0.361 0.000 2.568 29 E HA 0.149 4.499 4.350 0.000 0.000 0.262 29 E C 0.064 176.672 176.600 0.014 0.000 0.961 29 E CA 0.431 56.842 56.400 0.019 0.000 0.945 29 E CB 0.422 30.156 29.700 0.057 0.000 0.924 29 E HN 0.432 nan 8.360 nan 0.000 0.467 30 S N 1.927 117.693 115.700 0.109 0.000 2.610 30 S HA 0.132 4.602 4.470 0.000 0.000 0.273 30 S C 1.288 175.913 174.600 0.041 0.000 1.274 30 S CA -0.391 57.843 58.200 0.057 0.000 1.023 30 S CB 0.938 64.186 63.200 0.080 0.000 0.962 30 S HN 0.449 nan 8.310 nan 0.000 0.523 31 V N 2.973 122.871 119.914 -0.027 0.000 2.720 31 V HA -0.096 4.025 4.120 0.000 0.000 0.256 31 V C 2.042 178.202 176.094 0.110 0.000 1.082 31 V CA 1.216 63.529 62.300 0.023 0.000 1.101 31 V CB -0.960 30.864 31.823 0.000 0.000 0.693 31 V HN 0.800 nan 8.190 nan 0.000 0.479 32 M N 0.968 120.550 119.600 -0.029 0.000 2.374 32 M HA -0.075 4.406 4.480 0.000 0.000 0.264 32 M C 1.866 178.353 176.300 0.312 0.000 1.067 32 M CA 1.827 57.166 55.300 0.065 0.000 1.103 32 M CB -1.407 31.100 32.600 -0.154 0.000 1.402 32 M HN 0.575 nan 8.290 nan 0.000 0.444 33 D N 0.052 120.619 120.400 0.278 0.000 2.263 33 D HA -0.097 4.543 4.640 0.000 0.000 0.208 33 D C 1.900 178.436 176.300 0.394 0.000 0.971 33 D CA 1.371 55.599 54.000 0.381 0.000 0.867 33 D CB -0.098 40.892 40.800 0.316 0.000 0.929 33 D HN 0.402 nan 8.370 nan 0.000 0.492 34 G N -1.548 107.408 108.800 0.261 0.000 2.744 34 G HA2 -0.108 3.853 3.960 0.000 0.000 0.211 34 G HA3 -0.108 3.853 3.960 0.000 0.000 0.211 34 G C 0.684 175.578 174.900 -0.009 0.000 1.143 34 G CA -0.052 45.102 45.100 0.090 0.000 0.788 34 G HN 0.256 nan 8.290 nan 0.000 0.534 35 F N 0.376 120.480 119.950 0.258 0.000 2.641 35 F HA 0.330 4.857 4.527 0.000 0.000 0.302 35 F C 0.535 176.655 175.800 0.533 0.000 1.098 35 F CA -0.606 57.618 58.000 0.374 0.000 1.318 35 F CB 0.940 40.115 39.000 0.291 0.000 1.035 35 F HN 0.013 nan 8.300 nan 0.000 0.551 36 V N -3.360 116.867 119.914 0.521 0.000 2.876 36 V HA 0.536 4.656 4.120 0.000 0.000 0.312 36 V C -0.294 175.947 176.094 0.244 0.000 1.085 36 V CA -1.199 61.308 62.300 0.344 0.000 0.945 36 V CB 1.764 33.797 31.823 0.350 0.000 1.017 36 V HN 0.002 nan 8.190 nan 0.000 0.428 37 E N 1.547 121.807 120.200 0.101 0.000 2.371 37 E HA 0.511 4.861 4.350 0.000 0.000 0.257 37 E C -1.191 175.468 176.600 0.099 0.000 1.134 37 E CA -0.347 56.146 56.400 0.155 0.000 0.919 37 E CB 0.710 30.463 29.700 0.088 0.000 1.025 37 E HN 0.884 nan 8.360 nan 0.000 0.438 38 H N 0.024 119.240 119.070 0.244 0.000 2.851 38 H HA 0.309 4.865 4.556 0.000 0.000 0.372 38 H C -2.032 173.403 175.328 0.178 0.000 1.158 38 H CA -1.414 54.795 56.048 0.270 0.000 1.159 38 H CB 0.997 30.870 29.762 0.186 0.000 1.757 38 H HN 0.412 nan 8.280 nan 0.000 0.546 39 P HA 0.265 nan 4.420 nan 0.000 0.279 39 P C -0.478 176.964 177.300 0.237 0.000 1.276 39 P CA -0.455 62.781 63.100 0.227 0.000 0.801 39 P CB 1.315 33.060 31.700 0.076 0.000 1.127 40 F N -1.032 118.869 119.950 -0.082 0.000 2.352 40 F HA 0.296 4.823 4.527 0.000 0.000 0.304 40 F C 0.452 176.084 175.800 -0.280 0.000 1.215 40 F CA -0.444 57.485 58.000 -0.119 0.000 1.121 40 F CB 0.510 39.405 39.000 -0.176 0.000 1.329 40 F HN 0.212 nan 8.300 nan 0.000 0.528 41 Y N -1.201 119.122 120.300 0.037 0.000 2.615 41 Y HA 0.368 4.918 4.550 0.000 0.000 0.341 41 Y C -0.311 175.532 175.900 -0.094 0.000 1.089 41 Y CA -1.010 57.080 58.100 -0.017 0.000 1.049 41 Y CB 2.294 40.721 38.460 -0.056 0.000 1.296 41 Y HN 0.414 nan 8.280 nan 0.000 0.470 42 T N -0.378 114.244 114.554 0.113 0.000 2.841 42 T HA 0.952 5.302 4.350 0.000 0.000 0.285 42 T C -0.685 174.016 174.700 0.002 0.000 0.991 42 T CA -0.628 61.473 62.100 0.001 0.000 0.966 42 T CB 1.486 70.319 68.868 -0.057 0.000 0.962 42 T HN 0.890 nan 8.240 nan 0.000 0.438 43 A N 2.384 125.196 122.820 -0.013 0.000 2.524 43 A HA 0.940 5.260 4.320 0.000 0.000 0.286 43 A C -0.271 177.330 177.584 0.028 0.000 1.203 43 A CA -1.007 51.026 52.037 -0.007 0.000 0.736 43 A CB 1.466 20.449 19.000 -0.027 0.000 1.322 43 A HN 0.818 nan 8.150 nan 0.000 0.424 44 T N 0.872 115.442 114.554 0.026 0.000 2.829 44 T HA 0.655 5.005 4.350 0.000 0.000 0.280 44 T C -1.054 173.690 174.700 0.073 0.000 0.999 44 T CA -0.186 61.952 62.100 0.062 0.000 0.983 44 T CB 0.865 69.743 68.868 0.017 0.000 0.968 44 T HN 0.584 nan 8.240 nan 0.000 0.446 45 L N 3.420 124.733 121.223 0.149 0.000 2.505 45 L HA 0.399 4.739 4.340 0.000 0.000 0.266 45 L C -0.643 176.308 176.870 0.135 0.000 0.954 45 L CA -0.693 54.194 54.840 0.078 0.000 0.852 45 L CB 1.389 43.411 42.059 -0.063 0.000 1.282 45 L HN 0.651 nan 8.230 nan 0.000 0.403 46 N N 3.482 122.220 118.700 0.063 0.000 2.721 46 N HA -0.207 4.533 4.740 0.000 0.000 0.249 46 N C 0.866 176.420 175.510 0.073 0.000 1.072 46 N CA 1.386 54.474 53.050 0.064 0.000 0.710 46 N CB -0.952 37.581 38.487 0.077 0.000 0.993 46 N HN 1.139 nan 8.380 nan 0.000 0.547 47 G N -0.986 107.849 108.800 0.059 0.000 2.155 47 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 47 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 47 G C -0.119 174.804 174.900 0.039 0.000 0.983 47 G CA 0.924 46.048 45.100 0.039 0.000 0.676 47 G HN 0.592 nan 8.290 nan 0.000 0.528 48 Q N -0.777 119.072 119.800 0.082 0.000 2.377 48 Q HA 0.592 4.933 4.340 0.000 0.000 0.271 48 Q C -0.229 175.758 176.000 -0.022 0.000 1.077 48 Q CA -0.850 54.954 55.803 0.001 0.000 0.820 48 Q CB 2.043 30.767 28.738 -0.024 0.000 1.347 48 Q HN 0.229 nan 8.270 nan 0.000 0.444 49 K N 1.945 122.251 120.400 -0.157 0.000 2.211 49 K HA 0.376 4.696 4.320 0.000 0.000 0.275 49 K C -1.539 174.924 176.600 -0.228 0.000 1.024 49 K CA -0.139 56.075 56.287 -0.122 0.000 0.887 49 K CB 0.584 32.972 32.500 -0.186 0.000 1.084 49 K HN 0.451 nan 8.250 nan 0.000 0.463 50 Y N 1.154 121.436 120.300 -0.029 0.000 2.562 50 Y HA 0.349 4.899 4.550 0.000 0.000 0.343 50 Y C -0.242 175.535 175.900 -0.205 0.000 1.025 50 Y CA -1.099 56.954 58.100 -0.078 0.000 1.082 50 Y CB 1.630 40.018 38.460 -0.121 0.000 1.264 50 Y HN 0.126 nan 8.280 nan 0.000 0.478 51 V N 2.964 122.671 119.914 -0.345 0.000 2.498 51 V HA 0.360 4.480 4.120 0.000 0.000 0.279 51 V C -0.350 175.372 176.094 -0.621 0.000 1.048 51 V CA -0.722 61.183 62.300 -0.659 0.000 0.967 51 V CB 1.051 32.005 31.823 -1.449 0.000 0.988 51 V HN 0.498 nan 8.190 nan 0.000 0.473 52 V N 6.254 125.937 119.914 -0.385 0.000 2.483 52 V HA 0.584 4.704 4.120 0.000 0.000 0.295 52 V C -0.089 175.762 176.094 -0.405 0.000 1.035 52 V CA -0.435 61.680 62.300 -0.309 0.000 0.896 52 V CB 1.588 33.317 31.823 -0.157 0.000 0.986 52 V HN 0.897 nan 8.190 nan 0.000 0.447 53 M N 4.260 123.588 119.600 -0.454 0.000 2.433 53 M HA 0.546 5.027 4.480 0.000 0.000 0.290 53 M C -1.526 174.514 176.300 -0.432 0.000 1.173 53 M CA -0.651 54.251 55.300 -0.663 0.000 0.905 53 M CB 2.449 34.547 32.600 -0.837 0.000 1.692 53 M HN 0.556 nan 8.290 nan 0.000 0.462 54 K N 2.231 122.404 120.400 -0.379 0.000 2.164 54 K HA 0.544 4.864 4.320 0.000 0.000 0.258 54 K C -0.358 176.106 176.600 -0.226 0.000 0.951 54 K CA -0.587 55.553 56.287 -0.244 0.000 0.844 54 K CB 2.092 34.512 32.500 -0.134 0.000 1.099 54 K HN 0.762 nan 8.250 nan 0.000 0.435 55 T N -0.441 113.965 114.554 -0.247 0.000 2.927 55 T HA 0.435 4.785 4.350 0.000 0.000 0.281 55 T C -0.253 174.458 174.700 0.018 0.000 0.998 55 T CA -0.910 61.054 62.100 -0.227 0.000 1.019 55 T CB 1.216 69.675 68.868 -0.681 0.000 1.061 55 T HN 0.358 nan 8.240 nan 0.000 0.518 56 K N 0.611 121.172 120.400 0.268 0.000 2.316 56 K HA 0.404 4.724 4.320 0.000 0.000 0.251 56 K C -0.830 176.061 176.600 0.486 0.000 0.934 56 K CA -0.821 55.634 56.287 0.281 0.000 0.802 56 K CB 1.368 33.996 32.500 0.214 0.000 1.171 56 K HN 0.870 nan 8.250 nan 0.000 0.426 57 D N 1.940 122.537 120.400 0.330 0.000 2.735 57 D HA -0.214 4.426 4.640 0.000 0.000 0.235 57 D C 0.591 177.230 176.300 0.565 0.000 1.175 57 D CA 0.775 55.012 54.000 0.395 0.000 0.683 57 D CB -0.665 40.399 40.800 0.440 0.000 1.008 57 D HN 0.728 nan 8.370 nan 0.000 0.416 58 D N -0.543 120.073 120.400 0.359 0.000 2.182 58 D HA -0.196 4.444 4.640 0.000 0.000 0.201 58 D C 1.678 178.190 176.300 0.352 0.000 0.986 58 D CA 1.587 55.758 54.000 0.285 0.000 0.847 58 D CB 0.060 40.872 40.800 0.020 0.000 0.942 58 D HN 0.525 nan 8.370 nan 0.000 0.467 59 S N -0.830 115.041 115.700 0.284 0.000 2.440 59 S HA -0.214 4.256 4.470 0.000 0.000 0.238 59 S C 2.056 176.845 174.600 0.315 0.000 1.010 59 S CA 0.532 58.876 58.200 0.239 0.000 0.972 59 S CB -0.922 62.388 63.200 0.185 0.000 0.774 59 S HN 0.515 nan 8.310 nan 0.000 0.501 60 Y N 0.801 121.251 120.300 0.250 0.000 2.314 60 Y HA 0.118 4.668 4.550 0.000 0.000 0.293 60 Y C 0.497 176.451 175.900 0.089 0.000 1.129 60 Y CA -0.334 57.854 58.100 0.148 0.000 1.201 60 Y CB 0.063 38.596 38.460 0.123 0.000 0.999 60 Y HN 0.215 nan 8.280 nan 0.000 0.541 61 W N 1.904 123.210 121.300 0.010 0.000 2.158 61 W HA 0.157 4.817 4.660 0.000 0.000 0.339 61 W C 1.472 177.927 176.519 -0.106 0.000 1.294 61 W CA -0.013 57.270 57.345 -0.104 0.000 1.231 61 W CB 0.616 30.066 29.460 -0.016 0.000 1.143 61 W HN -0.121 nan 8.180 nan 0.000 0.571 62 K N -0.052 120.404 120.400 0.094 0.000 2.362 62 K HA 0.064 4.384 4.320 0.000 0.000 0.203 62 K C -0.515 176.126 176.600 0.069 0.000 1.198 62 K CA 0.511 56.815 56.287 0.028 0.000 0.908 62 K CB 0.425 32.878 32.500 -0.080 0.000 1.236 62 K HN 0.452 nan 8.250 nan 0.000 0.487 63 D N -0.513 119.948 120.400 0.102 0.000 2.653 63 D HA 0.315 4.955 4.640 0.000 0.000 0.258 63 D C -2.315 174.081 176.300 0.161 0.000 1.252 63 D CA -0.593 53.466 54.000 0.099 0.000 0.777 63 D CB 1.714 42.530 40.800 0.027 0.000 1.339 63 D HN 0.021 nan 8.370 nan 0.000 0.422 64 L N 2.330 123.628 121.223 0.125 0.000 2.482 64 L HA 0.627 4.967 4.340 0.000 0.000 0.269 64 L C -1.712 175.184 176.870 0.045 0.000 0.967 64 L CA -0.353 54.566 54.840 0.132 0.000 0.851 64 L CB 1.304 43.472 42.059 0.181 0.000 1.242 64 L HN 0.492 nan 8.230 nan 0.000 0.404 65 I N 6.005 126.580 120.570 0.009 0.000 2.382 65 I HA 0.453 4.623 4.170 0.000 0.000 0.285 65 I C -0.666 175.420 176.117 -0.052 0.000 1.007 65 I CA -0.929 60.360 61.300 -0.018 0.000 1.142 65 I CB 1.866 39.850 38.000 -0.027 0.000 1.289 65 I HN 0.236 nan 8.210 nan 0.000 0.453 66 V N 6.053 125.924 119.914 -0.072 0.000 2.370 66 V HA 0.242 4.363 4.120 0.000 0.000 0.279 66 V C 0.692 176.770 176.094 -0.027 0.000 1.029 66 V CA -0.445 61.779 62.300 -0.127 0.000 0.870 66 V CB 1.027 32.632 31.823 -0.364 0.000 0.984 66 V HN 0.817 nan 8.190 nan 0.000 0.451 67 E N 3.818 124.011 120.200 -0.010 0.000 2.539 67 E HA -0.310 4.041 4.350 0.000 0.000 0.253 67 E C 1.287 177.894 176.600 0.011 0.000 1.145 67 E CA 1.088 57.493 56.400 0.009 0.000 0.738 67 E CB -1.370 28.345 29.700 0.025 0.000 1.308 67 E HN 1.571 nan 8.360 nan 0.000 0.409 68 G N 0.040 108.841 108.800 0.001 0.000 2.175 68 G HA2 -0.352 3.608 3.960 0.000 0.000 0.244 68 G HA3 -0.352 3.608 3.960 0.000 0.000 0.244 68 G C 0.190 175.099 174.900 0.014 0.000 0.982 68 G CA 0.646 45.749 45.100 0.005 0.000 0.641 68 G HN 0.323 nan 8.290 nan 0.000 0.527 69 K N 0.488 120.903 120.400 0.025 0.000 2.292 69 K HA 0.566 4.886 4.320 0.000 0.000 0.257 69 K C 0.429 177.054 176.600 0.041 0.000 0.940 69 K CA -1.038 55.274 56.287 0.042 0.000 0.811 69 K CB 0.958 33.500 32.500 0.071 0.000 1.120 69 K HN 0.222 nan 8.250 nan 0.000 0.428 70 R N 3.751 124.272 120.500 0.036 0.000 2.449 70 R HA 0.051 4.391 4.340 0.000 0.000 0.296 70 R C 0.385 176.717 176.300 0.054 0.000 1.047 70 R CA -0.384 55.736 56.100 0.033 0.000 1.018 70 R CB 0.333 30.646 30.300 0.022 0.000 0.962 70 R HN 0.521 nan 8.270 nan 0.000 0.428 71 V N 1.750 121.700 119.914 0.061 0.000 3.566 71 V HA 0.235 4.355 4.120 0.000 0.000 0.301 71 V C 0.263 176.379 176.094 0.036 0.000 1.105 71 V CA 0.092 62.448 62.300 0.093 0.000 1.142 71 V CB 1.037 32.928 31.823 0.112 0.000 1.107 71 V HN 0.940 nan 8.190 nan 0.000 0.481 72 T N -0.745 113.815 114.554 0.010 0.000 2.841 72 T HA 0.577 4.927 4.350 0.000 0.000 0.283 72 T C -0.233 174.418 174.700 -0.082 0.000 1.000 72 T CA -0.404 61.670 62.100 -0.044 0.000 0.977 72 T CB 1.144 69.968 68.868 -0.073 0.000 0.979 72 T HN 0.964 nan 8.240 nan 0.000 0.446 73 T N 2.468 116.971 114.554 -0.084 0.000 2.889 73 T HA 0.422 4.772 4.350 0.000 0.000 0.291 73 T C 1.577 176.209 174.700 -0.112 0.000 0.995 73 T CA -0.261 61.776 62.100 -0.104 0.000 1.092 73 T CB 1.328 70.141 68.868 -0.091 0.000 0.954 73 T HN 0.906 nan 8.240 nan 0.000 0.506 74 V N -0.385 119.453 119.914 -0.127 0.000 3.572 74 V HA 0.442 4.562 4.120 0.000 0.000 0.260 74 V C 0.378 176.408 176.094 -0.107 0.000 1.324 74 V CA 0.362 62.587 62.300 -0.124 0.000 1.068 74 V CB -0.005 31.729 31.823 -0.148 0.000 0.837 74 V HN 0.878 nan 8.190 nan 0.000 0.450 75 S N -0.376 115.260 115.700 -0.107 0.000 2.552 75 S HA 0.673 5.143 4.470 0.000 0.000 0.272 75 S C -1.316 173.230 174.600 -0.090 0.000 1.150 75 S CA -0.891 57.253 58.200 -0.092 0.000 0.849 75 S CB 1.985 65.128 63.200 -0.096 0.000 1.113 75 S HN 0.402 nan 8.310 nan 0.000 0.458 76 K N 0.695 121.053 120.400 -0.071 0.000 2.397 76 K HA 0.514 4.834 4.320 0.000 0.000 0.253 76 K C -1.794 174.776 176.600 -0.049 0.000 0.932 76 K CA -0.644 55.606 56.287 -0.062 0.000 0.795 76 K CB 1.796 34.267 32.500 -0.048 0.000 1.159 76 K HN 0.637 nan 8.250 nan 0.000 0.424 77 D N 4.013 124.386 120.400 -0.045 0.000 2.456 77 D HA 0.238 4.878 4.640 0.000 0.000 0.287 77 D C -2.012 174.278 176.300 -0.016 0.000 1.186 77 D CA -2.400 51.581 54.000 -0.032 0.000 0.916 77 D CB 1.278 42.056 40.800 -0.036 0.000 1.029 77 D HN 0.122 nan 8.370 nan 0.000 0.498 78 P HA -0.148 nan 4.420 nan 0.000 0.221 78 P C 1.321 178.626 177.300 0.009 0.000 1.145 78 P CA 0.663 63.765 63.100 0.003 0.000 0.795 78 P CB 0.362 32.063 31.700 0.002 0.000 0.775 79 K N -0.006 120.396 120.400 0.003 0.000 2.148 79 K HA -0.052 4.268 4.320 0.000 0.000 0.204 79 K C 0.351 176.957 176.600 0.010 0.000 1.050 79 K CA 1.316 57.606 56.287 0.005 0.000 0.942 79 K CB -0.411 32.089 32.500 -0.000 0.000 0.724 79 K HN 0.115 nan 8.250 nan 0.000 0.446 80 N N 0.707 119.412 118.700 0.009 0.000 2.401 80 N HA 0.059 4.799 4.740 0.000 0.000 0.264 80 N C -0.928 174.598 175.510 0.028 0.000 1.238 80 N CA -0.077 52.983 53.050 0.016 0.000 0.889 80 N CB -0.062 38.430 38.487 0.009 0.000 1.196 80 N HN 0.188 nan 8.380 nan 0.000 0.511 81 N N 0.429 119.150 118.700 0.035 0.000 2.700 81 N HA -0.270 4.470 4.740 0.000 0.000 0.265 81 N C -0.931 174.612 175.510 0.055 0.000 0.975 81 N CA 0.393 53.477 53.050 0.058 0.000 0.800 81 N CB -0.379 38.160 38.487 0.087 0.000 0.908 81 N HN 0.246 nan 8.380 nan 0.000 0.551 82 S N 0.094 115.801 115.700 0.012 0.000 2.740 82 S HA 0.808 5.278 4.470 0.000 0.000 0.300 82 S C -0.986 173.571 174.600 -0.073 0.000 1.147 82 S CA -0.772 57.412 58.200 -0.026 0.000 0.871 82 S CB 2.053 65.237 63.200 -0.027 0.000 1.173 82 S HN 0.499 nan 8.310 nan 0.000 0.510 83 R N 0.586 121.007 120.500 -0.131 0.000 2.664 83 R HA 0.401 4.741 4.340 0.000 0.000 0.260 83 R C -1.971 174.211 176.300 -0.197 0.000 1.062 83 R CA -0.390 55.616 56.100 -0.157 0.000 0.902 83 R CB 1.322 31.513 30.300 -0.181 0.000 1.258 83 R HN 0.649 nan 8.270 nan 0.000 0.465 84 T N 5.085 119.534 114.554 -0.175 0.000 2.771 84 T HA 0.512 4.862 4.350 0.000 0.000 0.281 84 T C -0.609 173.975 174.700 -0.193 0.000 0.982 84 T CA -0.599 61.385 62.100 -0.194 0.000 0.978 84 T CB 0.766 69.531 68.868 -0.171 0.000 0.930 84 T HN 0.410 nan 8.240 nan 0.000 0.447 85 L N 1.849 122.944 121.223 -0.214 0.000 2.303 85 L HA 0.928 5.268 4.340 0.000 0.000 0.256 85 L C -0.737 176.032 176.870 -0.170 0.000 1.034 85 L CA -1.355 53.382 54.840 -0.170 0.000 0.832 85 L CB 1.212 43.180 42.059 -0.151 0.000 1.403 85 L HN 0.720 nan 8.230 nan 0.000 0.419 86 I N -1.409 119.091 120.570 -0.118 0.000 2.994 86 I HA 0.899 5.069 4.170 0.000 0.000 0.306 86 I C -1.587 174.573 176.117 0.072 0.000 1.195 86 I CA -0.734 60.475 61.300 -0.151 0.000 1.001 86 I CB 2.560 40.418 38.000 -0.237 0.000 1.244 86 I HN 0.797 nan 8.210 nan 0.000 0.437 87 F N 1.207 121.221 119.950 0.106 0.000 2.619 87 F HA 0.800 5.328 4.527 0.000 0.000 0.308 87 F C -2.993 173.010 175.800 0.338 0.000 1.097 87 F CA -2.624 55.498 58.000 0.204 0.000 0.953 87 F CB 1.029 40.087 39.000 0.096 0.000 1.287 87 F HN 0.239 nan 8.300 nan 0.000 0.446 88 P HA -0.091 nan 4.420 nan 0.000 0.262 88 P C -1.220 176.221 177.300 0.235 0.000 1.182 88 P CA 0.617 63.773 63.100 0.093 0.000 0.761 88 P CB 0.472 32.224 31.700 0.085 0.000 0.795 89 Y N 4.673 124.943 120.300 -0.049 0.000 2.308 89 Y HA 0.477 5.027 4.550 0.000 0.000 0.329 89 Y C -0.123 175.870 175.900 0.155 0.000 1.111 89 Y CA -0.667 57.509 58.100 0.128 0.000 1.179 89 Y CB 0.699 39.164 38.460 0.008 0.000 1.201 89 Y HN 0.228 nan 8.280 nan 0.000 0.483 90 I N 8.772 129.304 120.570 -0.064 0.000 2.439 90 I HA 0.301 4.471 4.170 0.000 0.000 0.285 90 I C -2.349 173.723 176.117 -0.075 0.000 1.021 90 I CA -2.382 58.917 61.300 -0.002 0.000 1.091 90 I CB 2.059 40.006 38.000 -0.087 0.000 1.242 90 I HN 0.516 nan 8.210 nan 0.000 0.439 91 P HA -0.023 nan 4.420 nan 0.000 0.263 91 P C -0.046 177.299 177.300 0.075 0.000 1.195 91 P CA 0.577 63.825 63.100 0.245 0.000 0.762 91 P CB 0.708 32.531 31.700 0.205 0.000 0.799 92 D N 0.285 120.727 120.400 0.071 0.000 3.076 92 D HA -0.168 4.472 4.640 0.000 0.000 0.218 92 D C -0.133 176.141 176.300 -0.044 0.000 1.156 92 D CA 1.196 55.205 54.000 0.015 0.000 0.921 92 D CB -1.109 39.699 40.800 0.014 0.000 1.113 92 D HN 0.445 nan 8.370 nan 0.000 0.418 93 K N -0.245 120.098 120.400 -0.095 0.000 2.264 93 K HA 0.622 4.942 4.320 0.000 0.000 0.277 93 K C 1.033 177.565 176.600 -0.113 0.000 1.067 93 K CA 0.185 56.361 56.287 -0.186 0.000 0.900 93 K CB 0.757 33.020 32.500 -0.394 0.000 1.124 93 K HN 0.114 nan 8.250 nan 0.000 0.469 94 A N 4.363 127.128 122.820 -0.092 0.000 1.878 94 A HA 0.074 4.394 4.320 0.000 0.000 0.213 94 A C 0.362 177.951 177.584 0.009 0.000 1.192 94 A CA 0.639 52.644 52.037 -0.053 0.000 0.619 94 A CB 0.313 19.276 19.000 -0.062 0.000 0.837 94 A HN 0.426 nan 8.150 nan 0.000 0.446 95 V N 0.521 120.416 119.914 -0.031 0.000 2.347 95 V HA 0.341 4.461 4.120 0.000 0.000 0.280 95 V C -1.379 174.718 176.094 0.004 0.000 1.021 95 V CA -0.498 61.826 62.300 0.039 0.000 0.847 95 V CB 0.488 32.321 31.823 0.016 0.000 0.990 95 V HN 0.377 nan 8.190 nan 0.000 0.444 96 Y N 3.114 123.435 120.300 0.034 0.000 2.491 96 Y HA 0.357 4.908 4.550 0.000 0.000 0.334 96 Y C 0.896 176.792 175.900 -0.006 0.000 0.969 96 Y CA -0.783 57.328 58.100 0.018 0.000 1.241 96 Y CB 0.416 38.896 38.460 0.034 0.000 1.105 96 Y HN 0.614 nan 8.280 nan 0.000 0.503 97 N N 2.108 120.863 118.700 0.092 0.000 2.492 97 N HA 0.497 5.237 4.740 0.000 0.000 0.262 97 N C -0.450 175.081 175.510 0.035 0.000 1.202 97 N CA -0.008 53.084 53.050 0.071 0.000 0.926 97 N CB 0.626 39.144 38.487 0.052 0.000 1.078 97 N HN 0.685 nan 8.380 nan 0.000 0.454 98 A N 2.307 125.140 122.820 0.022 0.000 2.593 98 A HA 0.721 5.041 4.320 0.000 0.000 0.290 98 A C -1.288 176.253 177.584 -0.071 0.000 1.126 98 A CA -0.585 51.434 52.037 -0.030 0.000 0.695 98 A CB 1.289 20.269 19.000 -0.034 0.000 1.290 98 A HN 0.553 nan 8.150 nan 0.000 0.414 99 I N 0.859 121.370 120.570 -0.098 0.000 2.478 99 I HA 0.435 4.605 4.170 0.000 0.000 0.287 99 I C -1.048 175.042 176.117 -0.046 0.000 1.042 99 I CA -0.829 60.375 61.300 -0.161 0.000 1.067 99 I CB 2.061 39.896 38.000 -0.275 0.000 1.233 99 I HN 0.341 nan 8.210 nan 0.000 0.431 100 V N 6.297 126.206 119.914 -0.008 0.000 2.483 100 V HA 0.453 4.573 4.120 0.000 0.000 0.295 100 V C -0.138 175.919 176.094 -0.062 0.000 1.035 100 V CA -0.755 61.540 62.300 -0.008 0.000 0.896 100 V CB 1.874 33.640 31.823 -0.094 0.000 0.986 100 V HN 0.613 nan 8.190 nan 0.000 0.447 101 K N 3.344 123.685 120.400 -0.098 0.000 2.376 101 K HA 0.736 5.057 4.320 0.000 0.000 0.257 101 K C -0.862 175.565 176.600 -0.289 0.000 0.939 101 K CA -0.586 55.601 56.287 -0.166 0.000 0.809 101 K CB 2.347 34.778 32.500 -0.115 0.000 1.121 101 K HN 0.609 nan 8.250 nan 0.000 0.425 102 V N -0.521 119.131 119.914 -0.437 0.000 3.103 102 V HA 0.836 4.957 4.120 0.000 0.000 0.318 102 V C -0.526 175.208 176.094 -0.600 0.000 1.114 102 V CA -0.808 61.061 62.300 -0.718 0.000 1.020 102 V CB 1.819 32.930 31.823 -1.185 0.000 1.085 102 V HN 0.534 nan 8.190 nan 0.000 0.446 103 V N 0.992 120.567 119.914 -0.564 0.000 3.177 103 V HA 0.655 4.775 4.120 0.000 0.000 0.287 103 V C -1.559 174.521 176.094 -0.023 0.000 1.465 103 V CA -0.151 61.961 62.300 -0.314 0.000 1.020 103 V CB 2.435 34.131 31.823 -0.212 0.000 1.152 103 V HN 1.059 nan 8.190 nan 0.000 0.448 104 V N 5.851 125.827 119.914 0.103 0.000 2.554 104 V HA 0.437 4.557 4.120 0.000 0.000 0.258 104 V C 1.151 177.326 176.094 0.135 0.000 0.919 104 V CA 0.389 62.816 62.300 0.213 0.000 0.910 104 V CB 0.507 32.543 31.823 0.354 0.000 1.100 104 V HN 1.299 nan 8.190 nan 0.000 0.491 105 A N 2.131 124.995 122.820 0.073 0.000 2.042 105 A HA -0.272 4.049 4.320 0.000 0.000 0.222 105 A C 1.942 179.563 177.584 0.062 0.000 1.167 105 A CA 2.672 54.739 52.037 0.049 0.000 0.649 105 A CB -0.556 18.463 19.000 0.032 0.000 0.809 105 A HN 0.777 nan 8.150 nan 0.000 0.457 106 N N 0.114 118.860 118.700 0.077 0.000 2.348 106 N HA -0.102 4.638 4.740 0.000 0.000 0.185 106 N C 1.000 176.551 175.510 0.069 0.000 1.019 106 N CA 1.646 54.737 53.050 0.068 0.000 0.880 106 N CB -0.329 38.202 38.487 0.072 0.000 0.965 106 N HN 0.709 nan 8.380 nan 0.000 0.437 107 I N -6.153 114.471 120.570 0.090 0.000 3.813 107 I HA 0.505 4.675 4.170 0.000 0.000 0.323 107 I C 0.802 176.981 176.117 0.103 0.000 1.536 107 I CA -0.213 61.139 61.300 0.087 0.000 1.083 107 I CB 0.268 38.322 38.000 0.089 0.000 1.265 107 I HN -0.030 nan 8.210 nan 0.000 0.507 108 G N 1.917 110.769 108.800 0.087 0.000 2.233 108 G HA2 -0.368 3.592 3.960 0.000 0.000 0.270 108 G HA3 -0.368 3.592 3.960 0.000 0.000 0.270 108 G C -0.034 174.930 174.900 0.108 0.000 1.011 108 G CA 0.869 46.012 45.100 0.072 0.000 0.762 108 G HN 0.789 nan 8.290 nan 0.000 0.511 109 Y N 0.198 120.503 120.300 0.008 0.000 2.320 109 Y HA 0.627 5.177 4.550 0.000 0.000 0.324 109 Y C 0.202 176.087 175.900 -0.026 0.000 1.190 109 Y CA -0.529 57.571 58.100 -0.000 0.000 1.215 109 Y CB 1.270 39.745 38.460 0.025 0.000 1.221 109 Y HN 0.226 nan 8.280 nan 0.000 0.486 110 E N 3.339 122.918 120.200 -1.035 0.000 2.307 110 E HA 0.488 4.838 4.350 0.000 0.000 0.280 110 E C -1.507 174.486 176.600 -1.012 0.000 0.900 110 E CA -0.611 55.231 56.400 -0.930 0.000 0.790 110 E CB 1.452 30.915 29.700 -0.395 0.000 1.261 110 E HN 0.916 nan 8.360 nan 0.000 0.405 111 G N 2.509 110.759 108.800 -0.917 0.000 2.519 111 G HA2 0.533 4.493 3.960 0.000 0.000 0.307 111 G HA3 0.533 4.493 3.960 0.000 0.000 0.307 111 G C -1.445 173.241 174.900 -0.358 0.000 1.266 111 G CA -0.434 44.375 45.100 -0.484 0.000 0.970 111 G HN 0.387 nan 8.290 nan 0.000 0.481 112 Q N 0.158 119.749 119.800 -0.349 0.000 2.289 112 Q HA 0.510 4.850 4.340 0.000 0.000 0.270 112 Q C -1.997 173.836 176.000 -0.278 0.000 1.038 112 Q CA -0.705 54.961 55.803 -0.229 0.000 0.812 112 Q CB 2.254 30.912 28.738 -0.133 0.000 1.300 112 Q HN 0.575 nan 8.270 nan 0.000 0.427 113 Y N 1.294 121.568 120.300 -0.043 0.000 2.376 113 Y HA 0.355 4.905 4.550 0.000 0.000 0.340 113 Y C -0.695 175.231 175.900 0.042 0.000 0.965 113 Y CA -0.748 57.368 58.100 0.027 0.000 1.078 113 Y CB 1.655 40.105 38.460 -0.017 0.000 1.193 113 Y HN 0.650 nan 8.280 nan 0.000 0.452 114 H N 2.040 121.197 119.070 0.145 0.000 2.604 114 H HA 0.553 5.109 4.556 0.000 0.000 0.306 114 H C -0.330 175.077 175.328 0.131 0.000 1.075 114 H CA -0.593 55.517 56.048 0.102 0.000 1.357 114 H CB 0.679 30.480 29.762 0.065 0.000 1.426 114 H HN 0.486 nan 8.280 nan 0.000 0.470 115 V N 1.346 121.365 119.914 0.175 0.000 3.141 115 V HA 0.670 4.790 4.120 0.000 0.000 0.312 115 V C -0.309 175.880 176.094 0.159 0.000 1.157 115 V CA -1.338 61.065 62.300 0.173 0.000 1.041 115 V CB 2.543 34.459 31.823 0.155 0.000 1.071 115 V HN 0.649 nan 8.190 nan 0.000 0.441 116 R N 1.595 122.207 120.500 0.188 0.000 2.388 116 R HA 0.633 4.973 4.340 0.000 0.000 0.314 116 R C -1.076 175.330 176.300 0.176 0.000 0.959 116 R CA -0.530 55.676 56.100 0.177 0.000 0.851 116 R CB 1.788 32.199 30.300 0.185 0.000 1.168 116 R HN 0.729 nan 8.270 nan 0.000 0.472 117 I N 5.184 125.863 120.570 0.183 0.000 2.322 117 I HA 0.185 4.355 4.170 0.000 0.000 0.292 117 I C 0.129 176.371 176.117 0.210 0.000 1.060 117 I CA -0.405 61.020 61.300 0.208 0.000 1.309 117 I CB 0.608 38.742 38.000 0.224 0.000 1.415 117 I HN 0.338 nan 8.210 nan 0.000 0.492 118 I N 5.774 126.342 120.570 -0.003 0.000 2.353 118 I HA 0.152 4.322 4.170 0.000 0.000 0.293 118 I C 0.359 176.181 176.117 -0.491 0.000 0.992 118 I CA -0.352 60.840 61.300 -0.180 0.000 1.268 118 I CB 1.015 38.753 38.000 -0.437 0.000 1.387 118 I HN 0.623 nan 8.210 nan 0.000 0.478 119 N N 5.386 123.738 118.700 -0.579 0.000 2.439 119 N HA 0.110 4.851 4.740 0.000 0.000 0.243 119 N C 0.763 175.921 175.510 -0.586 0.000 1.088 119 N CA -0.308 52.013 53.050 -1.214 0.000 0.940 119 N CB 0.681 38.779 38.487 -0.647 0.000 1.180 119 N HN 0.495 nan 8.380 nan 0.000 0.505 120 Q N 1.339 120.820 119.800 -0.531 0.000 2.291 120 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 120 Q C 0.285 176.206 176.000 -0.132 0.000 0.976 120 Q CA 0.995 56.642 55.803 -0.261 0.000 0.875 120 Q CB 0.240 28.867 28.738 -0.185 0.000 0.927 120 Q HN 0.676 nan 8.270 nan 0.000 0.450 121 D N -0.195 120.126 120.400 -0.132 0.000 2.363 121 D HA -0.020 4.620 4.640 0.000 0.000 0.226 121 D C 0.525 176.799 176.300 -0.044 0.000 1.020 121 D CA 0.531 54.499 54.000 -0.053 0.000 0.892 121 D CB 0.286 41.048 40.800 -0.062 0.000 0.900 121 D HN 0.161 nan 8.370 nan 0.000 0.531 122 I N 0.000 120.526 120.570 -0.073 0.000 2.984 122 I HA 0.000 4.170 4.170 0.000 0.000 0.288 122 I CA 0.000 61.273 61.300 -0.044 0.000 1.566 122 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 122 I HN 0.000 nan 8.210 nan 0.000 0.494