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 1lts_1_G DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 P HA 0.181 nan 4.420 nan 0.000 0.266 2 P C 0.216 177.525 177.300 0.015 0.000 1.193 2 P CA 0.406 63.519 63.100 0.022 0.000 0.770 2 P CB 0.442 32.163 31.700 0.035 0.000 0.836 3 Q N -0.140 119.666 119.800 0.009 0.000 2.217 3 Q HA 0.126 4.466 4.340 -0.000 0.000 0.217 3 Q C 0.328 176.328 176.000 0.001 0.000 0.844 3 Q CA 0.459 56.265 55.803 0.005 0.000 0.957 3 Q CB 0.565 29.305 28.738 0.003 0.000 1.127 3 Q HN 0.683 nan 8.270 nan 0.000 0.503 4 T N -3.416 111.139 114.554 0.001 0.000 2.843 4 T HA 0.429 4.779 4.350 -0.000 0.000 0.302 4 T C 0.644 175.340 174.700 -0.007 0.000 1.232 4 T CA -0.786 61.310 62.100 -0.005 0.000 1.009 4 T CB 1.086 69.950 68.868 -0.008 0.000 1.254 4 T HN 0.009 nan 8.240 nan 0.000 0.504 5 I N 1.153 121.712 120.570 -0.018 0.000 2.454 5 I HA -0.153 4.017 4.170 -0.000 0.000 0.254 5 I C 2.423 178.525 176.117 -0.024 0.000 1.156 5 I CA 2.143 63.426 61.300 -0.030 0.000 1.433 5 I CB -0.173 37.798 38.000 -0.048 0.000 1.082 5 I HN 0.985 nan 8.210 nan 0.000 0.432 6 T N -2.093 112.450 114.554 -0.018 0.000 2.737 6 T HA -0.154 4.196 4.350 -0.000 0.000 0.265 6 T C 1.663 176.364 174.700 0.002 0.000 1.038 6 T CA 1.200 63.292 62.100 -0.014 0.000 1.144 6 T CB -0.542 68.317 68.868 -0.016 0.000 0.866 6 T HN 0.436 nan 8.240 nan 0.000 0.434 7 E N 1.081 121.285 120.200 0.006 0.000 2.049 7 E HA -0.121 4.229 4.350 -0.000 0.000 0.198 7 E C 2.191 178.814 176.600 0.037 0.000 1.007 7 E CA 1.440 57.849 56.400 0.016 0.000 0.809 7 E CB -0.376 29.332 29.700 0.013 0.000 0.749 7 E HN 0.436 nan 8.360 nan 0.000 0.450 8 L N 0.473 121.722 121.223 0.045 0.000 2.017 8 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 8 L C 2.612 179.569 176.870 0.146 0.000 1.073 8 L CA 1.341 56.236 54.840 0.093 0.000 0.745 8 L CB -0.264 41.831 42.059 0.059 0.000 0.894 8 L HN 0.287 nan 8.230 nan 0.000 0.432 9 c N -0.552 118.086 118.600 0.063 0.000 2.429 9 c HA -0.136 4.433 4.570 -0.000 0.000 0.277 9 c C 2.966 177.128 174.090 0.119 0.000 1.262 9 c CA 1.407 57.763 56.329 0.046 0.000 1.733 9 c CB -0.844 41.649 42.510 -0.029 0.000 2.010 9 c HN 0.659 nan 8.230 nan 0.000 0.483 10 S N 0.540 116.287 115.700 0.078 0.000 2.537 10 S HA -0.089 4.381 4.470 -0.000 0.000 0.240 10 S C 1.449 176.087 174.600 0.062 0.000 0.981 10 S CA 0.799 59.037 58.200 0.064 0.000 0.948 10 S CB -0.396 62.822 63.200 0.030 0.000 0.759 10 S HN 0.677 nan 8.310 nan 0.000 0.531 11 E N 0.004 120.249 120.200 0.075 0.000 2.502 11 E HA 0.088 4.438 4.350 -0.000 0.000 0.194 11 E C -0.591 175.843 176.600 -0.277 0.000 1.062 11 E CA 0.401 56.742 56.400 -0.099 0.000 0.867 11 E CB 0.155 29.744 29.700 -0.184 0.000 0.888 11 E HN 0.548 nan 8.360 nan 0.000 0.510 12 Y N -0.191 120.153 120.300 0.075 0.000 2.562 12 Y HA 0.372 4.922 4.550 -0.000 0.000 0.343 12 Y C 0.830 176.810 175.900 0.133 0.000 1.025 12 Y CA -0.966 57.215 58.100 0.136 0.000 1.082 12 Y CB 1.097 39.694 38.460 0.229 0.000 1.264 12 Y HN -0.345 nan 8.280 nan 0.000 0.478 13 R N 0.861 121.539 120.500 0.297 0.000 2.490 13 R HA 0.169 4.509 4.340 -0.000 0.000 0.278 13 R C -0.332 176.141 176.300 0.290 0.000 1.069 13 R CA -0.088 56.141 56.100 0.215 0.000 1.080 13 R CB 0.264 30.654 30.300 0.150 0.000 1.030 13 R HN 0.935 nan 8.270 nan 0.000 0.491 14 N N -0.494 118.337 118.700 0.217 0.000 2.776 14 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 14 N C -0.877 174.789 175.510 0.261 0.000 1.111 14 N CA 1.333 54.525 53.050 0.237 0.000 0.711 14 N CB -0.837 37.810 38.487 0.266 0.000 1.065 14 N HN 0.738 nan 8.380 nan 0.000 0.556 15 T N -2.957 111.699 114.554 0.171 0.000 2.952 15 T HA 0.622 4.972 4.350 -0.000 0.000 0.286 15 T C -0.369 174.359 174.700 0.048 0.000 1.024 15 T CA -0.747 61.381 62.100 0.047 0.000 1.029 15 T CB 2.860 71.693 68.868 -0.058 0.000 1.094 15 T HN 0.187 nan 8.240 nan 0.000 0.515 16 Q N 0.856 120.677 119.800 0.036 0.000 2.309 16 Q HA 0.456 4.796 4.340 -0.000 0.000 0.273 16 Q C -1.491 174.532 176.000 0.038 0.000 1.040 16 Q CA -0.952 54.873 55.803 0.036 0.000 0.834 16 Q CB 1.822 30.613 28.738 0.089 0.000 1.345 16 Q HN 0.639 nan 8.270 nan 0.000 0.414 17 I N 3.547 124.097 120.570 -0.033 0.000 2.441 17 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 17 I C -0.728 175.342 176.117 -0.078 0.000 1.049 17 I CA 0.077 61.362 61.300 -0.026 0.000 1.381 17 I CB 0.285 38.253 38.000 -0.052 0.000 1.409 17 I HN 0.644 nan 8.210 nan 0.000 0.523 18 Y N 3.603 123.855 120.300 -0.080 0.000 2.328 18 Y HA 0.271 4.821 4.550 -0.000 0.000 0.336 18 Y C 0.522 176.359 175.900 -0.105 0.000 0.960 18 Y CA -0.602 57.463 58.100 -0.059 0.000 1.134 18 Y CB 1.746 40.182 38.460 -0.039 0.000 1.166 18 Y HN 0.412 nan 8.280 nan 0.000 0.464 19 T N 5.342 119.906 114.554 0.016 0.000 2.728 19 T HA 0.266 4.616 4.350 -0.000 0.000 0.296 19 T C 1.034 175.706 174.700 -0.046 0.000 0.940 19 T CA -0.265 61.818 62.100 -0.029 0.000 1.013 19 T CB 0.639 69.485 68.868 -0.038 0.000 0.912 19 T HN 0.482 nan 8.240 nan 0.000 0.484 20 I N 2.276 122.768 120.570 -0.130 0.000 2.685 20 I HA 0.116 4.286 4.170 -0.000 0.000 0.251 20 I C 1.550 177.563 176.117 -0.174 0.000 1.102 20 I CA 0.544 61.688 61.300 -0.260 0.000 1.442 20 I CB -0.921 36.737 38.000 -0.570 0.000 1.194 20 I HN 0.828 nan 8.210 nan 0.000 0.448 21 N N 2.640 121.268 118.700 -0.119 0.000 2.699 21 N HA -0.221 4.519 4.740 -0.000 0.000 0.256 21 N C -0.721 174.772 175.510 -0.028 0.000 0.993 21 N CA 0.549 53.566 53.050 -0.057 0.000 0.759 21 N CB -0.436 38.028 38.487 -0.039 0.000 0.906 21 N HN 0.446 nan 8.380 nan 0.000 0.541 22 D N -0.185 120.207 120.400 -0.013 0.000 2.653 22 D HA 0.249 4.889 4.640 -0.000 0.000 0.258 22 D C -1.051 175.372 176.300 0.205 0.000 1.252 22 D CA -0.549 53.501 54.000 0.084 0.000 0.777 22 D CB 1.126 41.991 40.800 0.108 0.000 1.339 22 D HN 0.347 nan 8.370 nan 0.000 0.422 23 K N 0.899 121.433 120.400 0.223 0.000 2.090 23 K HA 0.545 4.865 4.320 -0.000 0.000 0.250 23 K C 0.185 176.984 176.600 0.332 0.000 1.004 23 K CA -0.713 55.715 56.287 0.235 0.000 0.919 23 K CB 0.943 33.507 32.500 0.106 0.000 1.045 23 K HN 0.373 nan 8.250 nan 0.000 0.471 24 I N 2.545 123.230 120.570 0.192 0.000 2.683 24 I HA -0.134 4.036 4.170 -0.000 0.000 0.286 24 I C 1.222 177.355 176.117 0.027 0.000 1.175 24 I CA -0.221 61.012 61.300 -0.113 0.000 1.429 24 I CB 0.551 38.565 38.000 0.023 0.000 1.371 24 I HN 0.664 nan 8.210 nan 0.000 0.569 25 L N 6.256 127.419 121.223 -0.100 0.000 2.084 25 L HA 0.072 4.412 4.340 -0.000 0.000 0.202 25 L C 0.945 177.858 176.870 0.073 0.000 1.074 25 L CA 1.367 56.231 54.840 0.041 0.000 0.757 25 L CB -0.049 42.020 42.059 0.017 0.000 0.918 25 L HN 0.768 nan 8.230 nan 0.000 0.444 26 S N -2.242 113.411 115.700 -0.078 0.000 2.595 26 S HA 0.479 4.949 4.470 -0.000 0.000 0.281 26 S C -1.236 173.202 174.600 -0.270 0.000 1.117 26 S CA -0.594 57.509 58.200 -0.161 0.000 0.873 26 S CB 1.456 64.587 63.200 -0.116 0.000 1.108 26 S HN 0.175 nan 8.310 nan 0.000 0.477 27 Y N 0.976 120.916 120.300 -0.601 0.000 2.361 27 Y HA 0.629 5.178 4.550 -0.000 0.000 0.337 27 Y C -0.977 174.734 175.900 -0.315 0.000 0.965 27 Y CA -0.168 57.629 58.100 -0.505 0.000 1.091 27 Y CB 1.986 39.969 38.460 -0.796 0.000 1.182 27 Y HN 0.866 nan 8.280 nan 0.000 0.450 28 T N 6.293 120.443 114.554 -0.673 0.000 2.824 28 T HA 0.316 4.666 4.350 -0.000 0.000 0.282 28 T C -1.410 172.890 174.700 -0.666 0.000 0.993 28 T CA -0.830 60.969 62.100 -0.502 0.000 0.967 28 T CB 1.474 70.173 68.868 -0.283 0.000 0.960 28 T HN 0.677 nan 8.240 nan 0.000 0.441 29 E N 1.820 121.747 120.200 -0.456 0.000 2.218 29 E HA 0.513 4.863 4.350 -0.000 0.000 0.263 29 E C -1.253 175.261 176.600 -0.143 0.000 0.879 29 E CA -0.521 55.694 56.400 -0.308 0.000 0.762 29 E CB 1.411 31.009 29.700 -0.170 0.000 1.166 29 E HN 0.520 nan 8.360 nan 0.000 0.415 30 S N 4.504 120.137 115.700 -0.111 0.000 2.472 30 S HA 0.381 4.851 4.470 -0.000 0.000 0.303 30 S C 0.099 174.675 174.600 -0.040 0.000 1.099 30 S CA -0.641 57.519 58.200 -0.067 0.000 1.077 30 S CB 1.290 64.451 63.200 -0.066 0.000 1.031 30 S HN 0.784 nan 8.310 nan 0.000 0.487 31 M N 4.229 123.814 119.600 -0.026 0.000 2.347 31 M HA 0.432 4.912 4.480 -0.000 0.000 0.302 31 M C 0.222 176.514 176.300 -0.013 0.000 1.051 31 M CA -0.268 55.024 55.300 -0.014 0.000 0.988 31 M CB 0.032 32.627 32.600 -0.007 0.000 1.475 31 M HN 0.719 nan 8.290 nan 0.000 0.530 32 A N 1.295 124.105 122.820 -0.018 0.000 2.488 32 A HA 0.516 4.836 4.320 -0.000 0.000 0.249 32 A C 0.768 178.345 177.584 -0.012 0.000 1.083 32 A CA 0.153 52.181 52.037 -0.015 0.000 0.768 32 A CB -0.279 18.709 19.000 -0.019 0.000 1.017 32 A HN 0.596 nan 8.150 nan 0.000 0.496 33 G N 1.510 110.305 108.800 -0.008 0.000 2.178 33 G HA2 0.336 4.296 3.960 -0.000 0.000 0.244 33 G HA3 0.336 4.296 3.960 -0.000 0.000 0.244 33 G C 0.640 175.536 174.900 -0.006 0.000 1.213 33 G CA 0.266 45.363 45.100 -0.005 0.000 0.912 33 G HN 0.932 nan 8.290 nan 0.000 0.474 34 K N 0.036 120.434 120.400 -0.003 0.000 3.547 34 K HA -0.170 4.150 4.320 -0.000 0.000 0.309 34 K C 1.060 177.659 176.600 -0.003 0.000 1.324 34 K CA 1.519 57.805 56.287 -0.002 0.000 0.988 34 K CB -0.756 31.742 32.500 -0.004 0.000 1.261 34 K HN 0.572 nan 8.250 nan 0.000 0.444 35 R N 1.302 121.797 120.500 -0.008 0.000 2.688 35 R HA 0.156 4.495 4.340 -0.000 0.000 0.396 35 R C -1.110 175.179 176.300 -0.019 0.000 1.081 35 R CA -0.131 55.960 56.100 -0.014 0.000 1.093 35 R CB 0.406 30.694 30.300 -0.020 0.000 1.338 35 R HN 0.055 nan 8.270 nan 0.000 0.613 36 E N 1.851 122.044 120.200 -0.012 0.000 1.814 36 E HA 0.183 4.533 4.350 -0.000 0.000 0.264 36 E C 0.227 176.816 176.600 -0.020 0.000 1.179 36 E CA 0.133 56.524 56.400 -0.015 0.000 0.972 36 E CB 0.209 29.906 29.700 -0.005 0.000 1.077 36 E HN 0.362 nan 8.360 nan 0.000 0.417 37 M N -1.282 118.296 119.600 -0.037 0.000 2.716 37 M HA 0.703 5.183 4.480 -0.000 0.000 0.278 37 M C -1.191 175.054 176.300 -0.091 0.000 1.281 37 M CA -1.268 54.005 55.300 -0.046 0.000 0.814 37 M CB 1.624 34.203 32.600 -0.036 0.000 1.719 37 M HN -0.067 nan 8.290 nan 0.000 0.457 38 V N 1.679 121.531 119.914 -0.103 0.000 2.656 38 V HA 0.617 4.737 4.120 -0.000 0.000 0.307 38 V C -0.872 175.122 176.094 -0.167 0.000 1.051 38 V CA -0.532 61.644 62.300 -0.206 0.000 0.893 38 V CB 2.220 33.955 31.823 -0.147 0.000 0.999 38 V HN 0.723 nan 8.190 nan 0.000 0.426 39 I N 5.914 126.342 120.570 -0.237 0.000 2.465 39 I HA 0.592 4.762 4.170 -0.000 0.000 0.291 39 I C -0.431 175.576 176.117 -0.184 0.000 1.014 39 I CA -0.555 60.654 61.300 -0.152 0.000 1.093 39 I CB 1.775 39.691 38.000 -0.140 0.000 1.267 39 I HN 0.570 nan 8.210 nan 0.000 0.431 40 I N 2.393 122.909 120.570 -0.091 0.000 2.693 40 I HA 0.829 4.999 4.170 -0.000 0.000 0.303 40 I C -0.144 175.884 176.117 -0.147 0.000 1.025 40 I CA -0.371 60.849 61.300 -0.134 0.000 1.086 40 I CB 2.284 40.230 38.000 -0.091 0.000 1.268 40 I HN 0.582 nan 8.210 nan 0.000 0.440 41 T N 0.523 114.920 114.554 -0.262 0.000 2.916 41 T HA 0.714 5.064 4.350 -0.000 0.000 0.292 41 T C -0.865 173.590 174.700 -0.408 0.000 1.055 41 T CA -0.532 61.448 62.100 -0.200 0.000 1.009 41 T CB 1.719 70.526 68.868 -0.103 0.000 1.118 41 T HN 0.453 nan 8.240 nan 0.000 0.497 42 F N 0.459 120.453 119.950 0.074 0.000 2.575 42 F HA 0.575 5.102 4.527 -0.000 0.000 0.330 42 F C 1.700 177.536 175.800 0.059 0.000 1.056 42 F CA -1.300 56.753 58.000 0.089 0.000 0.964 42 F CB 1.659 40.733 39.000 0.123 0.000 1.258 42 F HN 0.465 nan 8.300 nan 0.000 0.484 43 K N 0.314 120.881 120.400 0.278 0.000 2.152 43 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 43 K C 1.961 178.647 176.600 0.142 0.000 1.048 43 K CA 1.686 58.071 56.287 0.163 0.000 0.933 43 K CB -0.481 32.105 32.500 0.144 0.000 0.721 43 K HN 0.723 nan 8.250 nan 0.000 0.447 44 S N -0.774 115.033 115.700 0.178 0.000 2.465 44 S HA -0.082 4.388 4.470 -0.000 0.000 0.241 44 S C 1.430 176.091 174.600 0.101 0.000 1.000 44 S CA 1.232 59.508 58.200 0.127 0.000 0.964 44 S CB -0.342 62.935 63.200 0.129 0.000 0.763 44 S HN 0.428 nan 8.310 nan 0.000 0.512 45 G N 0.402 109.267 108.800 0.108 0.000 2.141 45 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.242 45 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.242 45 G C -0.322 174.592 174.900 0.023 0.000 0.982 45 G CA 0.088 45.220 45.100 0.053 0.000 0.662 45 G HN 0.613 nan 8.290 nan 0.000 0.527 46 E N 0.926 121.169 120.200 0.070 0.000 2.259 46 E HA 0.496 4.846 4.350 -0.000 0.000 0.281 46 E C -0.186 176.304 176.600 -0.183 0.000 1.027 46 E CA -0.007 56.338 56.400 -0.091 0.000 0.838 46 E CB 0.950 30.645 29.700 -0.008 0.000 1.066 46 E HN 0.168 nan 8.360 nan 0.000 0.401 47 T N 3.295 117.561 114.554 -0.480 0.000 2.823 47 T HA 0.552 4.902 4.350 -0.000 0.000 0.279 47 T C -0.859 173.425 174.700 -0.693 0.000 0.998 47 T CA -0.513 61.350 62.100 -0.394 0.000 0.994 47 T CB 0.410 69.142 68.868 -0.227 0.000 0.960 47 T HN 0.207 nan 8.240 nan 0.000 0.448 48 F N 1.325 121.258 119.950 -0.030 0.000 2.613 48 F HA 0.559 5.086 4.527 0.000 0.000 0.314 48 F C 0.022 175.800 175.800 -0.036 0.000 1.075 48 F CA -1.060 56.919 58.000 -0.036 0.000 0.945 48 F CB 2.137 41.125 39.000 -0.020 0.000 1.310 48 F HN 0.522 nan 8.300 nan 0.000 0.467 49 Q N 0.027 119.934 119.800 0.180 0.000 2.484 49 Q HA 0.871 5.211 4.340 -0.000 0.000 0.285 49 Q C -2.111 173.947 176.000 0.097 0.000 1.097 49 Q CA -1.166 54.688 55.803 0.085 0.000 0.802 49 Q CB 2.667 31.434 28.738 0.048 0.000 1.444 49 Q HN 0.409 nan 8.270 nan 0.000 0.429 50 V N 1.935 121.881 119.914 0.053 0.000 2.384 50 V HA 0.219 4.339 4.120 -0.000 0.000 0.287 50 V C -0.241 175.878 176.094 0.041 0.000 1.020 50 V CA -0.645 61.687 62.300 0.052 0.000 0.850 50 V CB 1.183 33.020 31.823 0.024 0.000 0.987 50 V HN 0.873 nan 8.190 nan 0.000 0.436 51 E N 4.264 124.502 120.200 0.062 0.000 2.373 51 E HA 0.433 4.783 4.350 -0.000 0.000 0.263 51 E C -0.459 176.155 176.600 0.023 0.000 1.073 51 E CA -0.768 55.666 56.400 0.057 0.000 0.894 51 E CB 1.138 30.898 29.700 0.100 0.000 1.008 51 E HN 0.329 nan 8.360 nan 0.000 0.420 52 V N 3.390 123.329 119.914 0.041 0.000 2.720 52 V HA -0.012 4.107 4.120 -0.000 0.000 0.307 52 V C -1.884 174.256 176.094 0.076 0.000 1.071 52 V CA -0.734 61.589 62.300 0.039 0.000 1.199 52 V CB -0.159 31.687 31.823 0.039 0.000 0.900 52 V HN 0.754 nan 8.190 nan 0.000 0.494 53 P HA 0.423 nan 4.420 nan 0.000 0.271 53 P C 0.109 177.520 177.300 0.185 0.000 1.216 53 P CA 0.431 63.592 63.100 0.102 0.000 0.771 53 P CB 0.770 32.487 31.700 0.028 0.000 0.864 54 G N 0.008 109.014 108.800 0.344 0.000 2.660 54 G HA2 0.353 4.313 3.960 -0.000 0.000 0.290 54 G HA3 0.353 4.313 3.960 -0.000 0.000 0.290 54 G C 0.628 175.546 174.900 0.029 0.000 1.432 54 G CA -0.363 44.802 45.100 0.109 0.000 0.807 54 G HN 0.330 nan 8.290 nan 0.000 0.485 55 S N -0.292 115.386 115.700 -0.036 0.000 2.469 55 S HA -0.179 4.291 4.470 -0.000 0.000 0.238 55 S C 1.900 176.448 174.600 -0.087 0.000 0.998 55 S CA 1.760 59.936 58.200 -0.041 0.000 0.957 55 S CB -0.123 63.054 63.200 -0.037 0.000 0.764 55 S HN 0.744 nan 8.310 nan 0.000 0.514 56 Q N 1.198 120.876 119.800 -0.204 0.000 2.369 56 Q HA -0.049 4.291 4.340 -0.000 0.000 0.206 56 Q C -0.243 175.608 176.000 -0.250 0.000 0.963 56 Q CA 0.864 56.509 55.803 -0.263 0.000 0.894 56 Q CB -0.684 27.825 28.738 -0.380 0.000 0.965 56 Q HN 0.658 nan 8.270 nan 0.000 0.475 57 H N 1.858 120.909 119.070 -0.031 0.000 2.517 57 H HA 0.360 4.916 4.556 -0.000 0.000 0.317 57 H C 0.458 175.782 175.328 -0.007 0.000 1.080 57 H CA -0.869 55.166 56.048 -0.022 0.000 1.301 57 H CB 0.886 30.637 29.762 -0.019 0.000 1.425 57 H HN 0.162 nan 8.280 nan 0.000 0.471 58 I N 0.049 120.690 120.570 0.118 0.000 2.836 58 I HA -0.062 4.108 4.170 -0.000 0.000 0.285 58 I C 1.653 177.813 176.117 0.071 0.000 1.174 58 I CA -0.165 61.178 61.300 0.073 0.000 1.405 58 I CB 0.823 38.860 38.000 0.062 0.000 1.385 58 I HN 0.510 nan 8.210 nan 0.000 0.594 59 D N 2.342 122.771 120.400 0.049 0.000 2.221 59 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 59 D C 2.055 178.377 176.300 0.037 0.000 0.982 59 D CA 1.859 55.883 54.000 0.040 0.000 0.857 59 D CB 0.368 41.186 40.800 0.030 0.000 0.934 59 D HN 0.815 nan 8.370 nan 0.000 0.475 60 S N -0.147 115.578 115.700 0.042 0.000 2.368 60 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 60 S C 2.004 176.628 174.600 0.040 0.000 1.030 60 S CA 0.698 58.922 58.200 0.040 0.000 0.999 60 S CB -0.396 62.833 63.200 0.048 0.000 0.844 60 S HN 0.290 nan 8.310 nan 0.000 0.459 61 Q N 0.716 120.547 119.800 0.052 0.000 2.167 61 Q HA 0.007 4.346 4.340 -0.000 0.000 0.202 61 Q C 2.096 178.088 176.000 -0.014 0.000 0.970 61 Q CA 1.047 56.872 55.803 0.037 0.000 0.855 61 Q CB -0.071 28.713 28.738 0.075 0.000 0.911 61 Q HN 0.524 nan 8.270 nan 0.000 0.438 62 K N 0.602 121.005 120.400 0.005 0.000 2.026 62 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 62 K C 1.890 178.482 176.600 -0.012 0.000 1.048 62 K CA 1.184 57.462 56.287 -0.014 0.000 0.929 62 K CB 0.137 32.648 32.500 0.017 0.000 0.713 62 K HN 0.010 nan 8.250 nan 0.000 0.439 63 K N -0.254 120.148 120.400 0.004 0.000 2.148 63 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 63 K C 2.058 178.659 176.600 0.002 0.000 1.050 63 K CA 1.202 57.492 56.287 0.005 0.000 0.942 63 K CB -0.057 32.450 32.500 0.012 0.000 0.724 63 K HN 0.138 nan 8.250 nan 0.000 0.446 64 A N 1.162 123.983 122.820 0.002 0.000 2.014 64 A HA -0.047 4.272 4.320 -0.000 0.000 0.218 64 A C 2.011 179.591 177.584 -0.008 0.000 1.163 64 A CA 0.841 52.881 52.037 0.004 0.000 0.652 64 A CB -0.364 18.645 19.000 0.016 0.000 0.808 64 A HN 0.141 nan 8.150 nan 0.000 0.449 65 I N -0.308 120.242 120.570 -0.032 0.000 2.315 65 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 65 I C 2.289 178.394 176.117 -0.020 0.000 1.117 65 I CA 1.015 62.287 61.300 -0.046 0.000 1.404 65 I CB -0.144 37.785 38.000 -0.118 0.000 1.071 65 I HN 0.268 nan 8.210 nan 0.000 0.419 66 E N 0.455 120.647 120.200 -0.013 0.000 2.072 66 E HA -0.209 4.141 4.350 -0.000 0.000 0.190 66 E C 2.119 178.725 176.600 0.010 0.000 0.982 66 E CA 0.806 57.207 56.400 0.002 0.000 0.803 66 E CB -0.348 29.353 29.700 0.003 0.000 0.755 66 E HN 0.419 nan 8.360 nan 0.000 0.453 67 R N 0.303 120.808 120.500 0.007 0.000 2.083 67 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 67 R C 2.314 178.622 176.300 0.014 0.000 1.137 67 R CA 1.778 57.884 56.100 0.010 0.000 0.951 67 R CB -0.207 30.097 30.300 0.007 0.000 0.851 67 R HN 0.051 nan 8.270 nan 0.000 0.434 68 M N 1.168 120.776 119.600 0.012 0.000 2.117 68 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 68 M C 1.642 177.965 176.300 0.038 0.000 1.065 68 M CA 1.833 57.143 55.300 0.017 0.000 1.114 68 M CB -0.022 32.584 32.600 0.009 0.000 1.361 68 M HN 0.041 nan 8.290 nan 0.000 0.408 69 K N -0.344 120.082 120.400 0.044 0.000 2.097 69 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 69 K C 1.590 178.246 176.600 0.092 0.000 1.050 69 K CA 1.420 57.756 56.287 0.081 0.000 0.938 69 K CB -0.318 32.221 32.500 0.065 0.000 0.718 69 K HN 0.360 nan 8.250 nan 0.000 0.442 70 D N 0.227 120.658 120.400 0.053 0.000 2.117 70 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 70 D C 1.836 178.152 176.300 0.026 0.000 0.987 70 D CA 1.334 55.355 54.000 0.035 0.000 0.829 70 D CB -0.409 40.404 40.800 0.020 0.000 0.961 70 D HN 0.100 nan 8.370 nan 0.000 0.460 71 T N 0.905 115.477 114.554 0.029 0.000 2.788 71 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 71 T C 2.145 176.868 174.700 0.038 0.000 1.044 71 T CA 0.550 62.664 62.100 0.024 0.000 1.139 71 T CB -0.173 68.706 68.868 0.019 0.000 0.867 71 T HN 0.127 nan 8.240 nan 0.000 0.454 72 L N 0.298 121.565 121.223 0.074 0.000 2.156 72 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 72 L C 2.819 179.728 176.870 0.065 0.000 1.095 72 L CA 1.014 55.923 54.840 0.115 0.000 0.770 72 L CB -0.453 41.718 42.059 0.188 0.000 0.914 72 L HN 0.151 nan 8.230 nan 0.000 0.439 73 R N 0.518 120.999 120.500 -0.031 0.000 2.070 73 R HA -0.197 4.143 4.340 -0.000 0.000 0.233 73 R C 2.276 178.473 176.300 -0.171 0.000 1.137 73 R CA 1.665 57.554 56.100 -0.352 0.000 0.945 73 R CB -0.220 29.910 30.300 -0.284 0.000 0.845 73 R HN 0.165 nan 8.270 nan 0.000 0.430 74 I N 0.838 121.361 120.570 -0.078 0.000 2.546 74 I HA -0.149 4.021 4.170 -0.000 0.000 0.255 74 I C 1.603 177.696 176.117 -0.040 0.000 1.163 74 I CA 1.547 62.813 61.300 -0.057 0.000 1.457 74 I CB -0.187 37.791 38.000 -0.036 0.000 1.092 74 I HN 0.172 nan 8.210 nan 0.000 0.434 75 T N -0.306 114.243 114.554 -0.008 0.000 2.708 75 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 75 T C 1.730 176.435 174.700 0.009 0.000 1.037 75 T CA 2.045 64.153 62.100 0.013 0.000 1.146 75 T CB -0.558 68.341 68.868 0.053 0.000 0.865 75 T HN 0.471 nan 8.240 nan 0.000 0.435 76 Y N 1.810 122.058 120.300 -0.086 0.000 2.114 76 Y HA -0.065 4.485 4.550 -0.000 0.000 0.284 76 Y C 1.986 177.826 175.900 -0.099 0.000 1.143 76 Y CA 1.177 59.220 58.100 -0.096 0.000 1.135 76 Y CB -0.612 37.750 38.460 -0.164 0.000 0.980 76 Y HN 0.121 nan 8.280 nan 0.000 0.499 77 L N -0.288 120.785 121.223 -0.250 0.000 2.141 77 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 77 L C 2.279 179.008 176.870 -0.235 0.000 1.094 77 L CA 1.805 56.470 54.840 -0.292 0.000 0.763 77 L CB -0.891 41.090 42.059 -0.131 0.000 0.908 77 L HN 0.396 nan 8.230 nan 0.000 0.437 78 T N -4.265 110.195 114.554 -0.157 0.000 3.129 78 T HA 0.037 4.387 4.350 -0.000 0.000 0.251 78 T C 0.662 175.293 174.700 -0.115 0.000 1.117 78 T CA -0.115 61.918 62.100 -0.112 0.000 1.034 78 T CB -0.136 68.692 68.868 -0.067 0.000 0.968 78 T HN 0.381 nan 8.240 nan 0.000 0.526 79 E N 0.777 120.880 120.200 -0.162 0.000 2.586 79 E HA -0.147 4.203 4.350 -0.000 0.000 0.259 79 E C -0.760 175.812 176.600 -0.046 0.000 1.107 79 E CA 0.443 56.768 56.400 -0.124 0.000 0.754 79 E CB -2.228 27.400 29.700 -0.120 0.000 1.335 79 E HN 0.538 nan 8.360 nan 0.000 0.411 80 T N 1.131 115.669 114.554 -0.027 0.000 2.851 80 T HA 0.123 4.473 4.350 -0.000 0.000 0.298 80 T C 0.471 175.196 174.700 0.042 0.000 0.977 80 T CA -0.234 61.868 62.100 0.004 0.000 1.126 80 T CB 1.056 69.924 68.868 0.001 0.000 0.916 80 T HN 0.069 nan 8.240 nan 0.000 0.529 81 K N 3.000 123.424 120.400 0.039 0.000 2.401 81 K HA 0.243 4.563 4.320 -0.000 0.000 0.278 81 K C -0.155 176.476 176.600 0.052 0.000 1.018 81 K CA -0.052 56.269 56.287 0.057 0.000 0.981 81 K CB 0.406 32.925 32.500 0.031 0.000 0.933 81 K HN 0.533 nan 8.250 nan 0.000 0.477 82 I N 2.736 123.350 120.570 0.072 0.000 2.392 82 I HA -0.008 4.162 4.170 -0.000 0.000 0.295 82 I C 0.962 177.062 176.117 -0.028 0.000 0.985 82 I CA -0.231 61.090 61.300 0.034 0.000 1.221 82 I CB 1.637 39.691 38.000 0.091 0.000 1.366 82 I HN 0.738 nan 8.210 nan 0.000 0.467 83 D N 4.639 125.015 120.400 -0.039 0.000 2.255 83 D HA 0.080 4.720 4.640 -0.000 0.000 0.224 83 D C 0.089 176.341 176.300 -0.079 0.000 0.997 83 D CA 1.469 55.438 54.000 -0.052 0.000 0.906 83 D CB 0.510 41.288 40.800 -0.036 0.000 1.047 83 D HN 0.368 nan 8.370 nan 0.000 0.458 84 K N -0.505 119.848 120.400 -0.079 0.000 2.395 84 K HA 0.596 4.916 4.320 -0.000 0.000 0.247 84 K C -1.072 175.454 176.600 -0.124 0.000 0.973 84 K CA -0.656 55.578 56.287 -0.089 0.000 0.828 84 K CB 2.738 35.200 32.500 -0.063 0.000 1.272 84 K HN -0.013 nan 8.250 nan 0.000 0.439 85 L N 1.326 122.457 121.223 -0.153 0.000 2.362 85 L HA 0.458 4.798 4.340 -0.000 0.000 0.275 85 L C -0.857 175.918 176.870 -0.157 0.000 0.998 85 L CA -1.067 53.633 54.840 -0.235 0.000 0.820 85 L CB 1.912 43.665 42.059 -0.510 0.000 1.270 85 L HN 0.700 nan 8.230 nan 0.000 0.415 86 c N 5.430 123.915 118.600 -0.192 0.000 2.285 86 c HA 0.716 5.286 4.570 -0.000 0.000 0.335 86 c C 0.190 174.097 174.090 -0.305 0.000 1.267 86 c CA -0.408 55.802 56.329 -0.198 0.000 1.762 86 c CB -0.049 42.322 42.510 -0.233 0.000 2.365 86 c HN 0.594 nan 8.230 nan 0.000 0.527 87 V N 4.389 124.175 119.914 -0.213 0.000 3.001 87 V HA 0.684 4.804 4.120 -0.000 0.000 0.314 87 V C -0.815 175.153 176.094 -0.211 0.000 1.099 87 V CA -0.883 61.287 62.300 -0.216 0.000 0.989 87 V CB 1.681 33.514 31.823 0.018 0.000 1.040 87 V HN 0.896 nan 8.190 nan 0.000 0.434 88 W N 4.233 125.575 121.300 0.069 0.000 2.481 88 W HA 0.293 4.953 4.660 -0.000 0.000 0.320 88 W C 0.895 177.478 176.519 0.107 0.000 1.209 88 W CA -0.224 57.166 57.345 0.075 0.000 1.400 88 W CB 0.680 30.171 29.460 0.051 0.000 1.361 88 W HN 1.026 nan 8.180 nan 0.000 0.456 89 N N 1.326 120.194 118.700 0.280 0.000 2.521 89 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 89 N C 0.568 176.193 175.510 0.191 0.000 1.146 89 N CA 0.463 53.654 53.050 0.234 0.000 0.893 89 N CB -0.664 37.950 38.487 0.212 0.000 0.975 89 N HN 0.443 nan 8.380 nan 0.000 0.451 90 N N -0.301 118.524 118.700 0.208 0.000 2.383 90 N HA -0.015 4.725 4.740 -0.000 0.000 0.192 90 N C -0.385 175.192 175.510 0.112 0.000 1.141 90 N CA -0.068 53.067 53.050 0.141 0.000 0.851 90 N CB 0.282 38.847 38.487 0.130 0.000 0.976 90 N HN 0.093 nan 8.380 nan 0.000 0.465 91 K N -0.965 119.513 120.400 0.129 0.000 2.395 91 K HA 0.439 4.759 4.320 -0.000 0.000 0.245 91 K C -1.034 175.610 176.600 0.074 0.000 1.017 91 K CA -0.713 55.628 56.287 0.091 0.000 0.852 91 K CB 1.513 34.075 32.500 0.102 0.000 1.311 91 K HN -0.162 nan 8.250 nan 0.000 0.452 92 T N 3.176 117.757 114.554 0.044 0.000 2.840 92 T HA 0.352 4.702 4.350 -0.000 0.000 0.287 92 T C -2.328 172.376 174.700 0.007 0.000 0.991 92 T CA -1.206 60.904 62.100 0.018 0.000 0.964 92 T CB 1.505 70.378 68.868 0.008 0.000 0.954 92 T HN 0.435 nan 8.240 nan 0.000 0.438 93 P HA 0.243 nan 4.420 nan 0.000 0.272 93 P C -0.347 176.976 177.300 0.040 0.000 1.240 93 P CA -0.701 62.382 63.100 -0.029 0.000 0.791 93 P CB 0.589 32.239 31.700 -0.084 0.000 0.978 94 N N -0.031 118.695 118.700 0.044 0.000 2.353 94 N HA 0.026 4.766 4.740 -0.000 0.000 0.248 94 N C 0.004 175.665 175.510 0.251 0.000 1.240 94 N CA 0.570 53.723 53.050 0.172 0.000 0.862 94 N CB -0.205 38.410 38.487 0.215 0.000 1.086 94 N HN 0.276 nan 8.380 nan 0.000 0.453 95 S N 1.498 117.364 115.700 0.277 0.000 2.508 95 S HA 0.430 4.900 4.470 -0.000 0.000 0.284 95 S C 0.638 175.353 174.600 0.192 0.000 1.192 95 S CA -0.677 57.697 58.200 0.291 0.000 1.070 95 S CB 0.700 64.162 63.200 0.435 0.000 1.004 95 S HN 0.307 nan 8.310 nan 0.000 0.493 96 I N 2.650 123.277 120.570 0.096 0.000 2.471 96 I HA 0.148 4.317 4.170 -0.000 0.000 0.286 96 I C 1.100 177.099 176.117 -0.198 0.000 1.079 96 I CA -0.148 61.096 61.300 -0.093 0.000 1.398 96 I CB 0.991 38.947 38.000 -0.073 0.000 1.403 96 I HN 0.827 nan 8.210 nan 0.000 0.530 97 A N 5.364 127.856 122.820 -0.548 0.000 2.035 97 A HA 0.702 5.022 4.320 -0.000 0.000 0.208 97 A C 0.805 178.149 177.584 -0.401 0.000 1.206 97 A CA 0.721 52.274 52.037 -0.807 0.000 0.773 97 A CB 0.275 18.410 19.000 -1.442 0.000 0.878 97 A HN 0.760 nan 8.150 nan 0.000 0.469 98 A N -1.084 121.545 122.820 -0.318 0.000 2.612 98 A HA 0.676 4.996 4.320 -0.000 0.000 0.293 98 A C -1.356 176.128 177.584 -0.166 0.000 1.075 98 A CA -0.257 51.661 52.037 -0.198 0.000 0.680 98 A CB 0.685 19.577 19.000 -0.180 0.000 1.279 98 A HN 0.647 nan 8.150 nan 0.000 0.411 99 I N 1.090 121.593 120.570 -0.112 0.000 2.647 99 I HA 0.688 4.858 4.170 -0.000 0.000 0.295 99 I C -0.315 175.764 176.117 -0.064 0.000 1.078 99 I CA -0.321 60.924 61.300 -0.092 0.000 1.048 99 I CB 2.225 40.187 38.000 -0.063 0.000 1.239 99 I HN 0.912 nan 8.210 nan 0.000 0.421 100 S N 7.027 122.692 115.700 -0.059 0.000 2.568 100 S HA 0.819 5.288 4.470 -0.000 0.000 0.293 100 S C -0.842 173.741 174.600 -0.029 0.000 1.089 100 S CA -0.895 57.281 58.200 -0.040 0.000 0.945 100 S CB 2.130 65.306 63.200 -0.041 0.000 1.077 100 S HN 0.621 nan 8.310 nan 0.000 0.485 101 M N 1.583 121.172 119.600 -0.018 0.000 2.386 101 M HA 0.531 5.011 4.480 -0.000 0.000 0.293 101 M C -0.977 175.316 176.300 -0.011 0.000 1.120 101 M CA -0.475 54.819 55.300 -0.010 0.000 0.909 101 M CB 2.765 35.364 32.600 -0.002 0.000 1.661 101 M HN 0.715 nan 8.290 nan 0.000 0.452 102 K N 2.461 122.856 120.400 -0.009 0.000 2.397 102 K HA 0.716 5.036 4.320 -0.000 0.000 0.253 102 K C -1.198 175.398 176.600 -0.006 0.000 0.932 102 K CA -0.309 55.973 56.287 -0.009 0.000 0.795 102 K CB 1.628 34.121 32.500 -0.012 0.000 1.159 102 K HN 0.872 nan 8.250 nan 0.000 0.424 103 N N 0.000 118.696 118.700 -0.006 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667