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 2o2l_1_E DATA FIRST_RESID 1 DATA SEQUENCE APQSITELCS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLCVWNN KTPNSIAAIS DATA SEQUENCE MEK 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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 P HA 0.293 nan 4.420 nan 0.000 0.270 2 P C -0.425 176.877 177.300 0.003 0.000 1.223 2 P CA 0.126 63.229 63.100 0.005 0.000 0.785 2 P CB 0.591 32.301 31.700 0.016 0.000 0.923 3 Q N -0.513 119.286 119.800 -0.003 0.000 2.171 3 Q HA 0.220 4.560 4.340 -0.001 0.000 0.218 3 Q C 0.103 176.098 176.000 -0.008 0.000 0.822 3 Q CA -0.140 55.660 55.803 -0.004 0.000 0.987 3 Q CB 0.590 29.325 28.738 -0.006 0.000 1.144 3 Q HN 0.661 nan 8.270 nan 0.000 0.494 4 S N -1.673 114.021 115.700 -0.010 0.000 2.595 4 S HA 0.308 4.778 4.470 -0.001 0.000 0.270 4 S C 0.220 174.806 174.600 -0.022 0.000 1.145 4 S CA -0.850 57.340 58.200 -0.017 0.000 0.825 4 S CB 0.510 63.699 63.200 -0.018 0.000 1.107 4 S HN 0.153 nan 8.310 nan 0.000 0.461 5 I N 1.153 121.703 120.570 -0.032 0.000 2.286 5 I HA -0.142 4.028 4.170 -0.001 0.000 0.248 5 I C 2.139 178.226 176.117 -0.049 0.000 1.115 5 I CA 2.048 63.319 61.300 -0.048 0.000 1.392 5 I CB -0.352 37.611 38.000 -0.061 0.000 1.065 5 I HN 0.897 nan 8.210 nan 0.000 0.418 6 T N 0.377 114.906 114.554 -0.042 0.000 2.746 6 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 6 T C 1.661 176.344 174.700 -0.029 0.000 1.039 6 T CA 1.658 63.733 62.100 -0.041 0.000 1.142 6 T CB -0.289 68.556 68.868 -0.037 0.000 0.866 6 T HN 0.472 nan 8.240 nan 0.000 0.444 7 E N 0.683 120.870 120.200 -0.021 0.000 2.051 7 E HA -0.090 4.260 4.350 -0.001 0.000 0.192 7 E C 2.209 178.809 176.600 -0.000 0.000 0.991 7 E CA 0.872 57.263 56.400 -0.014 0.000 0.799 7 E CB -0.295 29.398 29.700 -0.012 0.000 0.748 7 E HN 0.336 nan 8.360 nan 0.000 0.449 8 L N 0.697 121.927 121.223 0.011 0.000 2.017 8 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 8 L C 2.638 179.567 176.870 0.099 0.000 1.073 8 L CA 1.473 56.350 54.840 0.061 0.000 0.745 8 L CB -0.354 41.724 42.059 0.032 0.000 0.894 8 L HN 0.299 nan 8.230 nan 0.000 0.432 9 C N -0.678 118.625 119.300 0.006 0.000 2.403 9 C HA -0.192 4.268 4.460 -0.001 0.000 0.277 9 C C 2.968 177.973 174.990 0.025 0.000 1.248 9 C CA 1.621 60.627 59.018 -0.021 0.000 1.762 9 C CB -0.971 26.723 27.740 -0.076 0.000 2.014 9 C HN 0.669 nan 8.230 nan 0.000 0.486 10 S N -0.103 115.597 115.700 0.001 0.000 2.515 10 S HA -0.065 4.405 4.470 -0.001 0.000 0.231 10 S C 1.531 176.088 174.600 -0.071 0.000 0.987 10 S CA 0.756 58.940 58.200 -0.028 0.000 0.936 10 S CB -0.369 62.811 63.200 -0.033 0.000 0.766 10 S HN 0.728 nan 8.310 nan 0.000 0.528 11 E N -0.506 119.654 120.200 -0.067 0.000 2.371 11 E HA 0.023 4.372 4.350 -0.001 0.000 0.194 11 E C -0.557 175.758 176.600 -0.476 0.000 1.012 11 E CA 0.528 56.773 56.400 -0.259 0.000 0.860 11 E CB 0.224 29.738 29.700 -0.310 0.000 0.811 11 E HN 0.502 nan 8.360 nan 0.000 0.502 12 Y N -0.496 119.713 120.300 -0.152 0.000 2.528 12 Y HA 0.273 4.823 4.550 -0.000 0.000 0.335 12 Y C 0.527 176.332 175.900 -0.157 0.000 1.093 12 Y CA -1.029 57.000 58.100 -0.119 0.000 1.134 12 Y CB 1.021 39.487 38.460 0.010 0.000 1.253 12 Y HN -0.058 nan 8.280 nan 0.000 0.478 13 H N 1.848 121.091 119.070 0.290 0.000 2.472 13 H HA 0.233 4.788 4.556 -0.000 0.000 0.335 13 H C -0.091 175.404 175.328 0.278 0.000 1.136 13 H CA -0.342 55.832 56.048 0.210 0.000 1.264 13 H CB 1.051 30.908 29.762 0.159 0.000 1.486 13 H HN 0.693 nan 8.280 nan 0.000 0.517 14 N N 0.589 119.497 118.700 0.346 0.000 2.780 14 N HA -0.153 4.587 4.740 -0.001 0.000 0.248 14 N C -0.371 175.303 175.510 0.274 0.000 1.102 14 N CA 1.105 54.335 53.050 0.300 0.000 0.697 14 N CB -1.396 37.293 38.487 0.337 0.000 1.028 14 N HN 0.757 nan 8.380 nan 0.000 0.554 15 T N -2.166 112.472 114.554 0.140 0.000 2.908 15 T HA 0.691 5.040 4.350 -0.001 0.000 0.290 15 T C -0.177 174.522 174.700 -0.001 0.000 1.034 15 T CA -0.822 61.270 62.100 -0.013 0.000 1.010 15 T CB 3.143 71.912 68.868 -0.164 0.000 1.068 15 T HN 0.312 nan 8.240 nan 0.000 0.481 16 Q N 1.003 120.789 119.800 -0.025 0.000 2.462 16 Q HA 0.572 4.911 4.340 -0.001 0.000 0.285 16 Q C -1.660 174.300 176.000 -0.067 0.000 1.035 16 Q CA -1.244 54.529 55.803 -0.049 0.000 0.799 16 Q CB 1.632 30.332 28.738 -0.064 0.000 1.452 16 Q HN 0.545 nan 8.270 nan 0.000 0.404 17 I N 2.342 122.846 120.570 -0.110 0.000 2.342 17 I HA 0.291 4.460 4.170 -0.001 0.000 0.291 17 I C -0.884 175.150 176.117 -0.138 0.000 1.010 17 I CA -0.476 60.767 61.300 -0.096 0.000 1.308 17 I CB 0.233 38.179 38.000 -0.090 0.000 1.400 17 I HN 0.645 nan 8.210 nan 0.000 0.488 18 Y N 3.965 124.213 120.300 -0.087 0.000 2.331 18 Y HA 0.250 4.800 4.550 -0.001 0.000 0.338 18 Y C 0.739 176.577 175.900 -0.104 0.000 0.976 18 Y CA -0.339 57.729 58.100 -0.054 0.000 1.137 18 Y CB 1.594 40.064 38.460 0.018 0.000 1.172 18 Y HN 0.418 nan 8.280 nan 0.000 0.478 19 T N 5.736 120.313 114.554 0.039 0.000 2.728 19 T HA 0.227 4.576 4.350 -0.001 0.000 0.296 19 T C 1.004 175.689 174.700 -0.025 0.000 0.940 19 T CA -0.223 61.868 62.100 -0.014 0.000 1.013 19 T CB 0.441 69.294 68.868 -0.025 0.000 0.912 19 T HN 0.477 nan 8.240 nan 0.000 0.484 20 I N 1.778 122.288 120.570 -0.098 0.000 2.947 20 I HA 0.104 4.274 4.170 -0.001 0.000 0.263 20 I C 0.797 176.855 176.117 -0.098 0.000 1.130 20 I CA 0.225 61.410 61.300 -0.193 0.000 1.448 20 I CB -0.912 36.810 38.000 -0.464 0.000 1.222 20 I HN 0.557 nan 8.210 nan 0.000 0.453 21 N N 3.199 121.862 118.700 -0.061 0.000 2.689 21 N HA -0.222 4.518 4.740 -0.001 0.000 0.263 21 N C -0.466 175.052 175.510 0.013 0.000 0.987 21 N CA 1.153 54.193 53.050 -0.017 0.000 0.782 21 N CB -0.947 37.534 38.487 -0.009 0.000 0.903 21 N HN 0.527 nan 8.380 nan 0.000 0.547 22 D N -0.913 119.510 120.400 0.038 0.000 2.685 22 D HA 0.207 4.847 4.640 -0.001 0.000 0.236 22 D C -0.752 175.679 176.300 0.218 0.000 1.233 22 D CA -0.704 53.366 54.000 0.116 0.000 0.760 22 D CB 1.018 41.906 40.800 0.147 0.000 1.410 22 D HN 0.230 nan 8.370 nan 0.000 0.439 23 K N 1.143 121.661 120.400 0.198 0.000 2.138 23 K HA 0.506 4.825 4.320 -0.001 0.000 0.251 23 K C 0.165 176.939 176.600 0.289 0.000 1.015 23 K CA -0.583 55.823 56.287 0.197 0.000 0.917 23 K CB 0.762 33.304 32.500 0.070 0.000 1.021 23 K HN 0.363 nan 8.250 nan 0.000 0.485 24 I N 2.413 123.082 120.570 0.165 0.000 2.588 24 I HA -0.082 4.088 4.170 -0.001 0.000 0.283 24 I C 1.152 177.293 176.117 0.040 0.000 1.119 24 I CA -0.332 60.904 61.300 -0.107 0.000 1.419 24 I CB 0.791 38.792 38.000 0.002 0.000 1.394 24 I HN 0.665 nan 8.210 nan 0.000 0.562 25 L N 5.856 127.027 121.223 -0.086 0.000 2.102 25 L HA 0.069 4.409 4.340 -0.001 0.000 0.202 25 L C 0.932 177.884 176.870 0.136 0.000 1.076 25 L CA 1.335 56.206 54.840 0.052 0.000 0.761 25 L CB 0.028 42.089 42.059 0.004 0.000 0.921 25 L HN 0.762 nan 8.230 nan 0.000 0.444 26 S N -2.111 113.570 115.700 -0.032 0.000 2.546 26 S HA 0.454 4.924 4.470 -0.001 0.000 0.274 26 S C -1.271 173.164 174.600 -0.274 0.000 1.121 26 S CA -0.601 57.516 58.200 -0.138 0.000 0.887 26 S CB 1.332 64.466 63.200 -0.110 0.000 1.094 26 S HN 0.186 nan 8.310 nan 0.000 0.474 27 Y N 1.552 121.470 120.300 -0.637 0.000 2.338 27 Y HA 0.632 5.182 4.550 -0.000 0.000 0.333 27 Y C -0.946 174.753 175.900 -0.336 0.000 0.968 27 Y CA -0.170 57.620 58.100 -0.516 0.000 1.123 27 Y CB 1.933 39.932 38.460 -0.768 0.000 1.165 27 Y HN 0.852 nan 8.280 nan 0.000 0.452 28 T N 6.408 120.567 114.554 -0.658 0.000 2.841 28 T HA 0.369 4.718 4.350 -0.001 0.000 0.283 28 T C -1.408 172.899 174.700 -0.655 0.000 1.000 28 T CA -0.812 60.986 62.100 -0.503 0.000 0.977 28 T CB 1.539 70.239 68.868 -0.281 0.000 0.979 28 T HN 0.702 nan 8.240 nan 0.000 0.446 29 E N 1.531 121.468 120.200 -0.439 0.000 2.275 29 E HA 0.554 4.903 4.350 -0.001 0.000 0.270 29 E C -1.476 175.039 176.600 -0.141 0.000 0.882 29 E CA -0.619 55.595 56.400 -0.310 0.000 0.758 29 E CB 1.661 31.235 29.700 -0.211 0.000 1.195 29 E HN 0.545 nan 8.360 nan 0.000 0.419 30 S N 4.193 119.830 115.700 -0.104 0.000 2.538 30 S HA 0.397 4.866 4.470 -0.001 0.000 0.288 30 S C 0.151 174.727 174.600 -0.040 0.000 1.108 30 S CA -0.674 57.488 58.200 -0.064 0.000 0.971 30 S CB 1.030 64.191 63.200 -0.064 0.000 1.041 30 S HN 0.667 nan 8.310 nan 0.000 0.483 31 M N 3.321 122.906 119.600 -0.026 0.000 2.405 31 M HA 0.574 5.053 4.480 -0.001 0.000 0.292 31 M C 0.480 176.771 176.300 -0.015 0.000 1.111 31 M CA -0.592 54.698 55.300 -0.016 0.000 0.979 31 M CB 0.176 32.771 32.600 -0.008 0.000 1.426 31 M HN 0.507 nan 8.290 nan 0.000 0.509 32 A N 1.845 124.654 122.820 -0.019 0.000 2.511 32 A HA 0.526 4.846 4.320 -0.001 0.000 0.242 32 A C 0.883 178.459 177.584 -0.014 0.000 1.069 32 A CA 0.214 52.241 52.037 -0.016 0.000 0.763 32 A CB -0.313 18.675 19.000 -0.020 0.000 1.001 32 A HN 0.630 nan 8.150 nan 0.000 0.498 33 G N 0.903 109.697 108.800 -0.010 0.000 2.305 33 G HA2 0.354 4.314 3.960 -0.001 0.000 0.243 33 G HA3 0.354 4.314 3.960 -0.001 0.000 0.243 33 G C 0.555 175.450 174.900 -0.008 0.000 1.288 33 G CA 0.333 45.428 45.100 -0.008 0.000 0.901 33 G HN 1.031 nan 8.290 nan 0.000 0.516 34 K N 0.083 120.479 120.400 -0.006 0.000 3.472 34 K HA -0.165 4.154 4.320 -0.001 0.000 0.315 34 K C 0.762 177.358 176.600 -0.006 0.000 1.320 34 K CA 1.283 57.567 56.287 -0.005 0.000 0.962 34 K CB -0.536 31.961 32.500 -0.005 0.000 1.251 34 K HN 0.451 nan 8.250 nan 0.000 0.443 35 R N 0.922 121.416 120.500 -0.011 0.000 2.698 35 R HA 0.102 4.441 4.340 -0.001 0.000 0.422 35 R C -0.984 175.304 176.300 -0.020 0.000 1.073 35 R CA -0.194 55.897 56.100 -0.015 0.000 1.054 35 R CB 0.559 30.847 30.300 -0.021 0.000 1.373 35 R HN 0.168 nan 8.270 nan 0.000 0.593 36 E N 2.498 122.690 120.200 -0.014 0.000 1.791 36 E HA 0.131 4.481 4.350 -0.001 0.000 0.263 36 E C 0.534 177.122 176.600 -0.020 0.000 1.213 36 E CA 0.234 56.624 56.400 -0.017 0.000 0.991 36 E CB 0.148 29.841 29.700 -0.011 0.000 1.068 36 E HN 0.294 nan 8.360 nan 0.000 0.417 37 M N -1.283 118.297 119.600 -0.034 0.000 2.622 37 M HA 0.671 5.151 4.480 -0.001 0.000 0.276 37 M C -1.319 174.933 176.300 -0.081 0.000 1.265 37 M CA -1.242 54.036 55.300 -0.038 0.000 0.850 37 M CB 1.669 34.253 32.600 -0.027 0.000 1.720 37 M HN -0.071 nan 8.290 nan 0.000 0.465 38 V N 1.876 121.739 119.914 -0.084 0.000 2.680 38 V HA 0.657 4.777 4.120 -0.001 0.000 0.309 38 V C -0.760 175.254 176.094 -0.134 0.000 1.052 38 V CA -0.558 61.635 62.300 -0.179 0.000 0.908 38 V CB 2.236 33.968 31.823 -0.153 0.000 1.001 38 V HN 0.754 nan 8.190 nan 0.000 0.431 39 I N 5.357 125.802 120.570 -0.208 0.000 2.509 39 I HA 0.599 4.769 4.170 -0.001 0.000 0.293 39 I C -0.476 175.547 176.117 -0.157 0.000 1.020 39 I CA -0.550 60.675 61.300 -0.125 0.000 1.088 39 I CB 1.891 39.817 38.000 -0.123 0.000 1.267 39 I HN 0.590 nan 8.210 nan 0.000 0.430 40 I N 1.213 121.753 120.570 -0.050 0.000 2.846 40 I HA 0.764 4.934 4.170 -0.001 0.000 0.307 40 I C -0.739 175.306 176.117 -0.120 0.000 1.053 40 I CA -0.381 60.863 61.300 -0.094 0.000 1.050 40 I CB 2.495 40.472 38.000 -0.039 0.000 1.239 40 I HN 0.347 nan 8.210 nan 0.000 0.439 41 T N 3.226 117.609 114.554 -0.285 0.000 2.912 41 T HA 0.677 5.027 4.350 -0.001 0.000 0.299 41 T C -1.185 173.253 174.700 -0.437 0.000 1.052 41 T CA -0.232 61.730 62.100 -0.231 0.000 0.996 41 T CB 1.234 70.014 68.868 -0.146 0.000 1.070 41 T HN 0.430 nan 8.240 nan 0.000 0.465 42 F N 1.050 121.016 119.950 0.027 0.000 2.598 42 F HA 0.507 5.034 4.527 -0.001 0.000 0.327 42 F C 1.588 177.406 175.800 0.030 0.000 1.057 42 F CA -1.036 56.999 58.000 0.057 0.000 0.957 42 F CB 1.426 40.477 39.000 0.086 0.000 1.278 42 F HN 0.371 nan 8.300 nan 0.000 0.484 43 K N -0.028 120.527 120.400 0.259 0.000 2.280 43 K HA -0.104 4.215 4.320 -0.001 0.000 0.202 43 K C 1.867 178.540 176.600 0.121 0.000 1.047 43 K CA 1.501 57.876 56.287 0.145 0.000 0.942 43 K CB -0.221 32.355 32.500 0.127 0.000 0.739 43 K HN 0.675 nan 8.250 nan 0.000 0.457 44 S N -0.538 115.252 115.700 0.149 0.000 2.507 44 S HA -0.039 4.431 4.470 -0.001 0.000 0.235 44 S C 1.474 176.115 174.600 0.068 0.000 0.988 44 S CA 1.076 59.334 58.200 0.097 0.000 0.944 44 S CB -0.041 63.214 63.200 0.092 0.000 0.762 44 S HN 0.457 nan 8.310 nan 0.000 0.526 45 G N 0.280 109.119 108.800 0.065 0.000 2.195 45 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.224 45 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.224 45 G C 0.215 175.091 174.900 -0.041 0.000 0.990 45 G CA -0.120 44.988 45.100 0.014 0.000 0.639 45 G HN 1.281 nan 8.290 nan 0.000 0.514 46 A N 0.300 123.096 122.820 -0.040 0.000 2.425 46 A HA 0.704 5.024 4.320 -0.001 0.000 0.249 46 A C 0.449 177.832 177.584 -0.335 0.000 1.084 46 A CA 1.269 53.143 52.037 -0.272 0.000 0.781 46 A CB 0.510 19.324 19.000 -0.310 0.000 1.019 46 A HN 0.815 nan 8.150 nan 0.000 0.490 47 T N 1.940 116.113 114.554 -0.634 0.000 2.861 47 T HA 0.670 5.019 4.350 -0.001 0.000 0.287 47 T C -1.115 173.137 174.700 -0.746 0.000 1.003 47 T CA 0.024 61.835 62.100 -0.482 0.000 0.977 47 T CB 0.590 69.306 68.868 -0.254 0.000 0.996 47 T HN 0.383 nan 8.240 nan 0.000 0.448 48 F N 1.449 121.404 119.950 0.008 0.000 2.613 48 F HA 0.580 5.107 4.527 -0.001 0.000 0.314 48 F C 0.015 175.819 175.800 0.007 0.000 1.075 48 F CA -1.089 56.922 58.000 0.017 0.000 0.945 48 F CB 2.068 41.105 39.000 0.062 0.000 1.310 48 F HN 0.502 nan 8.300 nan 0.000 0.467 49 Q N 0.034 119.984 119.800 0.249 0.000 2.387 49 Q HA 0.819 5.159 4.340 -0.001 0.000 0.273 49 Q C -1.859 174.228 176.000 0.145 0.000 1.089 49 Q CA -1.188 54.695 55.803 0.135 0.000 0.824 49 Q CB 2.490 31.281 28.738 0.087 0.000 1.367 49 Q HN 0.395 nan 8.270 nan 0.000 0.443 50 V N 2.327 122.295 119.914 0.090 0.000 2.348 50 V HA 0.150 4.270 4.120 -0.001 0.000 0.270 50 V C 0.059 176.192 176.094 0.066 0.000 1.037 50 V CA -0.587 61.766 62.300 0.089 0.000 0.872 50 V CB 0.207 32.066 31.823 0.060 0.000 1.002 50 V HN 0.847 nan 8.190 nan 0.000 0.464 51 E N 4.005 124.265 120.200 0.101 0.000 2.390 51 E HA 0.417 4.766 4.350 -0.001 0.000 0.261 51 E C -0.357 176.284 176.600 0.069 0.000 1.076 51 E CA -0.875 55.578 56.400 0.090 0.000 0.905 51 E CB 0.919 30.690 29.700 0.118 0.000 0.984 51 E HN 0.334 nan 8.360 nan 0.000 0.427 52 V N 2.873 122.816 119.914 0.049 0.000 2.790 52 V HA -0.057 4.063 4.120 -0.001 0.000 0.304 52 V C -1.890 174.249 176.094 0.075 0.000 1.142 52 V CA -0.655 61.666 62.300 0.036 0.000 1.282 52 V CB -0.502 31.337 31.823 0.027 0.000 0.877 52 V HN 0.730 nan 8.190 nan 0.000 0.504 53 P HA 0.352 nan 4.420 nan 0.000 0.265 53 P C 0.249 177.630 177.300 0.135 0.000 1.193 53 P CA 0.676 63.797 63.100 0.036 0.000 0.765 53 P CB 0.621 32.296 31.700 -0.042 0.000 0.823 54 G N 0.351 109.304 108.800 0.254 0.000 2.663 54 G HA2 0.354 4.314 3.960 -0.001 0.000 0.299 54 G HA3 0.354 4.314 3.960 -0.001 0.000 0.299 54 G C 0.813 175.748 174.900 0.059 0.000 1.372 54 G CA -0.037 45.125 45.100 0.105 0.000 0.781 54 G HN 0.326 nan 8.290 nan 0.000 0.491 55 S N -0.405 115.294 115.700 -0.002 0.000 2.400 55 S HA -0.228 4.241 4.470 -0.001 0.000 0.232 55 S C 1.982 176.545 174.600 -0.062 0.000 1.025 55 S CA 2.101 60.289 58.200 -0.020 0.000 0.993 55 S CB -0.315 62.869 63.200 -0.027 0.000 0.808 55 S HN 0.804 nan 8.310 nan 0.000 0.478 56 Q N 1.451 121.162 119.800 -0.148 0.000 2.437 56 Q HA -0.102 4.237 4.340 -0.001 0.000 0.210 56 Q C -0.204 175.603 176.000 -0.322 0.000 0.972 56 Q CA 0.952 56.601 55.803 -0.257 0.000 0.903 56 Q CB -0.711 27.810 28.738 -0.362 0.000 0.967 56 Q HN 0.680 nan 8.270 nan 0.000 0.486 57 H N 1.804 120.831 119.070 -0.072 0.000 2.489 57 H HA 0.331 4.887 4.556 -0.000 0.000 0.322 57 H C 0.449 175.763 175.328 -0.023 0.000 1.091 57 H CA -0.703 55.312 56.048 -0.056 0.000 1.291 57 H CB 1.088 30.821 29.762 -0.047 0.000 1.436 57 H HN 0.299 nan 8.280 nan 0.000 0.480 58 I N -0.537 120.103 120.570 0.118 0.000 2.764 58 I HA 0.106 4.275 4.170 -0.001 0.000 0.294 58 I C 0.602 176.765 176.117 0.076 0.000 1.045 58 I CA -0.634 60.714 61.300 0.079 0.000 1.340 58 I CB 0.906 38.949 38.000 0.071 0.000 1.436 58 I HN 0.272 nan 8.210 nan 0.000 0.567 59 D N 2.252 122.683 120.400 0.052 0.000 2.158 59 D HA -0.189 4.450 4.640 -0.001 0.000 0.197 59 D C 2.297 178.617 176.300 0.034 0.000 0.995 59 D CA 2.049 56.072 54.000 0.037 0.000 0.846 59 D CB -0.163 40.654 40.800 0.029 0.000 0.941 59 D HN 0.807 nan 8.370 nan 0.000 0.456 60 S N -0.067 115.659 115.700 0.043 0.000 2.447 60 S HA -0.144 4.326 4.470 -0.001 0.000 0.233 60 S C 1.794 176.419 174.600 0.042 0.000 1.006 60 S CA 0.597 58.822 58.200 0.042 0.000 0.957 60 S CB -0.304 62.927 63.200 0.050 0.000 0.773 60 S HN 0.286 nan 8.310 nan 0.000 0.507 61 Q N 0.875 120.706 119.800 0.052 0.000 2.297 61 Q HA 0.069 4.409 4.340 -0.001 0.000 0.204 61 Q C 2.041 178.020 176.000 -0.036 0.000 0.962 61 Q CA 0.748 56.572 55.803 0.035 0.000 0.879 61 Q CB -0.113 28.681 28.738 0.093 0.000 0.947 61 Q HN 0.601 nan 8.270 nan 0.000 0.462 62 K N 0.766 121.148 120.400 -0.029 0.000 2.057 62 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 62 K C 1.884 178.460 176.600 -0.040 0.000 1.049 62 K CA 1.089 57.344 56.287 -0.053 0.000 0.931 62 K CB 0.054 32.540 32.500 -0.023 0.000 0.714 62 K HN 0.033 nan 8.250 nan 0.000 0.440 63 K N -0.026 120.364 120.400 -0.016 0.000 2.217 63 K HA -0.033 4.287 4.320 -0.001 0.000 0.202 63 K C 1.968 178.563 176.600 -0.007 0.000 1.051 63 K CA 0.853 57.135 56.287 -0.008 0.000 0.952 63 K CB 0.087 32.588 32.500 0.002 0.000 0.736 63 K HN 0.108 nan 8.250 nan 0.000 0.453 64 A N 0.970 123.786 122.820 -0.006 0.000 1.968 64 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 64 A C 1.966 179.545 177.584 -0.008 0.000 1.169 64 A CA 0.892 52.930 52.037 0.002 0.000 0.638 64 A CB -0.329 18.683 19.000 0.020 0.000 0.812 64 A HN 0.133 nan 8.150 nan 0.000 0.446 65 I N -0.222 120.321 120.570 -0.044 0.000 2.142 65 I HA -0.217 3.953 4.170 -0.001 0.000 0.240 65 I C 2.450 178.551 176.117 -0.027 0.000 1.078 65 I CA 1.259 62.522 61.300 -0.062 0.000 1.343 65 I CB -0.318 37.585 38.000 -0.161 0.000 1.046 65 I HN 0.233 nan 8.210 nan 0.000 0.405 66 E N 0.627 120.811 120.200 -0.026 0.000 2.070 66 E HA -0.287 4.063 4.350 -0.001 0.000 0.197 66 E C 2.148 178.754 176.600 0.010 0.000 1.004 66 E CA 1.313 57.710 56.400 -0.005 0.000 0.805 66 E CB -0.534 29.163 29.700 -0.006 0.000 0.744 66 E HN 0.433 nan 8.360 nan 0.000 0.451 67 R N 0.131 120.635 120.500 0.008 0.000 2.073 67 R HA -0.152 4.187 4.340 -0.001 0.000 0.234 67 R C 2.354 178.668 176.300 0.023 0.000 1.134 67 R CA 1.811 57.919 56.100 0.014 0.000 0.952 67 R CB -0.255 30.052 30.300 0.011 0.000 0.850 67 R HN 0.086 nan 8.270 nan 0.000 0.433 68 M N 1.340 120.954 119.600 0.024 0.000 2.108 68 M HA -0.158 4.322 4.480 -0.001 0.000 0.261 68 M C 1.656 177.990 176.300 0.057 0.000 1.066 68 M CA 1.858 57.179 55.300 0.035 0.000 1.107 68 M CB -0.067 32.555 32.600 0.036 0.000 1.356 68 M HN 0.055 nan 8.290 nan 0.000 0.406 69 K N -0.372 120.063 120.400 0.059 0.000 2.097 69 K HA -0.140 4.179 4.320 -0.001 0.000 0.205 69 K C 1.632 178.295 176.600 0.105 0.000 1.050 69 K CA 1.428 57.772 56.287 0.096 0.000 0.938 69 K CB -0.331 32.213 32.500 0.074 0.000 0.718 69 K HN 0.361 nan 8.250 nan 0.000 0.442 70 D N 0.290 120.727 120.400 0.062 0.000 2.104 70 D HA -0.136 4.503 4.640 -0.001 0.000 0.194 70 D C 1.862 178.181 176.300 0.032 0.000 0.994 70 D CA 1.398 55.422 54.000 0.040 0.000 0.830 70 D CB -0.468 40.346 40.800 0.023 0.000 0.959 70 D HN 0.111 nan 8.370 nan 0.000 0.452 71 T N 1.031 115.608 114.554 0.038 0.000 2.708 71 T HA -0.077 4.273 4.350 -0.001 0.000 0.266 71 T C 2.205 176.936 174.700 0.051 0.000 1.037 71 T CA 0.616 62.737 62.100 0.035 0.000 1.146 71 T CB -0.282 68.607 68.868 0.035 0.000 0.865 71 T HN 0.118 nan 8.240 nan 0.000 0.435 72 L N 0.407 121.685 121.223 0.090 0.000 2.056 72 L HA -0.065 4.275 4.340 -0.001 0.000 0.207 72 L C 2.835 179.755 176.870 0.083 0.000 1.078 72 L CA 1.340 56.262 54.840 0.138 0.000 0.749 72 L CB -0.516 41.670 42.059 0.211 0.000 0.901 72 L HN 0.179 nan 8.230 nan 0.000 0.433 73 R N 0.536 121.025 120.500 -0.019 0.000 2.082 73 R HA -0.232 4.108 4.340 -0.001 0.000 0.234 73 R C 2.320 178.507 176.300 -0.189 0.000 1.136 73 R CA 1.986 57.841 56.100 -0.408 0.000 0.935 73 R CB -0.379 29.714 30.300 -0.346 0.000 0.842 73 R HN 0.172 nan 8.270 nan 0.000 0.430 74 I N 1.027 121.547 120.570 -0.083 0.000 2.361 74 I HA -0.191 3.978 4.170 -0.001 0.000 0.251 74 I C 1.678 177.778 176.117 -0.028 0.000 1.133 74 I CA 1.704 62.973 61.300 -0.051 0.000 1.413 74 I CB -0.299 37.683 38.000 -0.029 0.000 1.073 74 I HN 0.241 nan 8.210 nan 0.000 0.424 75 T N -0.418 114.139 114.554 0.005 0.000 2.708 75 T HA -0.251 4.099 4.350 -0.001 0.000 0.266 75 T C 1.741 176.454 174.700 0.021 0.000 1.037 75 T CA 1.977 64.094 62.100 0.028 0.000 1.146 75 T CB -0.595 68.317 68.868 0.073 0.000 0.865 75 T HN 0.477 nan 8.240 nan 0.000 0.435 76 Y N 1.705 121.959 120.300 -0.076 0.000 2.128 76 Y HA -0.108 4.442 4.550 -0.000 0.000 0.284 76 Y C 1.972 177.818 175.900 -0.091 0.000 1.154 76 Y CA 1.260 59.307 58.100 -0.088 0.000 1.149 76 Y CB -0.500 37.874 38.460 -0.143 0.000 0.976 76 Y HN 0.135 nan 8.280 nan 0.000 0.505 77 L N -0.591 120.539 121.223 -0.155 0.000 2.156 77 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 77 L C 2.297 179.055 176.870 -0.188 0.000 1.095 77 L CA 1.687 56.413 54.840 -0.191 0.000 0.770 77 L CB -0.761 41.254 42.059 -0.073 0.000 0.914 77 L HN 0.366 nan 8.230 nan 0.000 0.439 78 T N -4.452 110.021 114.554 -0.135 0.000 3.129 78 T HA 0.047 4.396 4.350 -0.001 0.000 0.251 78 T C 0.698 175.333 174.700 -0.108 0.000 1.117 78 T CA -0.048 61.992 62.100 -0.099 0.000 1.034 78 T CB -0.039 68.794 68.868 -0.058 0.000 0.968 78 T HN 0.374 nan 8.240 nan 0.000 0.526 79 E N 0.593 120.696 120.200 -0.160 0.000 2.791 79 E HA -0.148 4.202 4.350 -0.001 0.000 0.271 79 E C -0.722 175.848 176.600 -0.050 0.000 1.044 79 E CA 0.503 56.822 56.400 -0.134 0.000 0.814 79 E CB -2.324 27.299 29.700 -0.127 0.000 1.400 79 E HN 0.536 nan 8.360 nan 0.000 0.423 80 T N 1.293 115.830 114.554 -0.028 0.000 2.888 80 T HA 0.057 4.407 4.350 -0.001 0.000 0.301 80 T C 0.431 175.156 174.700 0.041 0.000 1.001 80 T CA 0.014 62.117 62.100 0.005 0.000 1.147 80 T CB 0.898 69.770 68.868 0.007 0.000 0.931 80 T HN 0.083 nan 8.240 nan 0.000 0.541 81 K N 3.623 124.047 120.400 0.039 0.000 2.383 81 K HA 0.198 4.518 4.320 -0.001 0.000 0.286 81 K C -0.150 176.486 176.600 0.060 0.000 1.051 81 K CA -0.177 56.145 56.287 0.058 0.000 0.974 81 K CB 0.252 32.773 32.500 0.035 0.000 0.968 81 K HN 0.542 nan 8.250 nan 0.000 0.475 82 I N 3.905 124.531 120.570 0.094 0.000 2.395 82 I HA -0.061 4.108 4.170 -0.001 0.000 0.289 82 I C 1.169 177.286 176.117 -0.000 0.000 1.023 82 I CA -0.141 61.195 61.300 0.061 0.000 1.350 82 I CB 1.289 39.357 38.000 0.114 0.000 1.409 82 I HN 0.760 nan 8.210 nan 0.000 0.507 83 D N 5.832 126.223 120.400 -0.015 0.000 2.128 83 D HA 0.029 4.669 4.640 -0.001 0.000 0.213 83 D C 0.237 176.502 176.300 -0.059 0.000 0.983 83 D CA 1.608 55.589 54.000 -0.032 0.000 0.889 83 D CB 0.450 41.236 40.800 -0.024 0.000 1.018 83 D HN 0.390 nan 8.370 nan 0.000 0.448 84 K N -0.625 119.737 120.400 -0.064 0.000 2.395 84 K HA 0.606 4.925 4.320 -0.001 0.000 0.247 84 K C -1.021 175.510 176.600 -0.115 0.000 0.973 84 K CA -0.808 55.430 56.287 -0.082 0.000 0.828 84 K CB 2.544 35.004 32.500 -0.066 0.000 1.272 84 K HN 0.052 nan 8.250 nan 0.000 0.439 85 L N 1.056 122.191 121.223 -0.146 0.000 2.385 85 L HA 0.402 4.742 4.340 -0.001 0.000 0.273 85 L C -0.909 175.848 176.870 -0.188 0.000 0.990 85 L CA -1.002 53.702 54.840 -0.227 0.000 0.821 85 L CB 2.027 43.809 42.059 -0.460 0.000 1.279 85 L HN 0.693 nan 8.230 nan 0.000 0.412 86 C N 5.249 124.416 119.300 -0.222 0.000 2.281 86 C HA 0.658 5.118 4.460 -0.001 0.000 0.336 86 C C 0.187 174.979 174.990 -0.329 0.000 1.217 86 C CA -0.523 58.345 59.018 -0.249 0.000 1.730 86 C CB -0.302 27.262 27.740 -0.293 0.000 2.338 86 C HN 0.549 nan 8.230 nan 0.000 0.521 87 V N 4.975 124.761 119.914 -0.214 0.000 2.715 87 V HA 0.656 4.776 4.120 -0.001 0.000 0.310 87 V C -0.511 175.535 176.094 -0.080 0.000 1.054 87 V CA -0.913 61.305 62.300 -0.137 0.000 0.928 87 V CB 1.480 33.327 31.823 0.040 0.000 1.007 87 V HN 0.887 nan 8.190 nan 0.000 0.437 88 W N 4.265 125.607 121.300 0.071 0.000 2.356 88 W HA 0.282 4.941 4.660 -0.001 0.000 0.311 88 W C 0.599 177.191 176.519 0.122 0.000 1.328 88 W CA -0.016 57.378 57.345 0.082 0.000 1.251 88 W CB 0.946 30.439 29.460 0.055 0.000 1.280 88 W HN 1.021 nan 8.180 nan 0.000 0.524 89 N N 1.362 120.253 118.700 0.318 0.000 2.268 89 N HA -0.140 4.600 4.740 -0.001 0.000 0.204 89 N C 0.388 176.017 175.510 0.199 0.000 1.124 89 N CA 0.037 53.239 53.050 0.253 0.000 0.838 89 N CB -0.524 38.096 38.487 0.221 0.000 0.994 89 N HN 0.267 nan 8.380 nan 0.000 0.489 90 N N 0.206 119.029 118.700 0.205 0.000 2.268 90 N HA 0.022 4.762 4.740 -0.001 0.000 0.204 90 N C -0.530 175.038 175.510 0.097 0.000 1.124 90 N CA 0.033 53.161 53.050 0.130 0.000 0.838 90 N CB 0.293 38.846 38.487 0.110 0.000 0.994 90 N HN 0.006 nan 8.380 nan 0.000 0.489 91 K N -0.147 120.329 120.400 0.127 0.000 2.328 91 K HA 0.440 4.760 4.320 -0.001 0.000 0.246 91 K C -0.843 175.814 176.600 0.095 0.000 0.955 91 K CA -0.426 55.917 56.287 0.093 0.000 0.817 91 K CB 1.863 34.424 32.500 0.101 0.000 1.208 91 K HN -0.076 nan 8.250 nan 0.000 0.432 92 T N 3.459 118.049 114.554 0.059 0.000 2.786 92 T HA 0.378 4.728 4.350 -0.001 0.000 0.283 92 T C -2.178 172.539 174.700 0.028 0.000 0.992 92 T CA -1.325 60.799 62.100 0.040 0.000 0.954 92 T CB 1.424 70.305 68.868 0.022 0.000 0.934 92 T HN 0.362 nan 8.240 nan 0.000 0.440 93 P HA 0.262 nan 4.420 nan 0.000 0.274 93 P C -0.283 177.080 177.300 0.106 0.000 1.256 93 P CA -0.741 62.370 63.100 0.017 0.000 0.795 93 P CB 0.522 32.203 31.700 -0.031 0.000 1.038 94 N N -0.264 118.525 118.700 0.149 0.000 2.353 94 N HA 0.046 4.786 4.740 -0.001 0.000 0.248 94 N C 0.169 175.908 175.510 0.382 0.000 1.240 94 N CA 0.412 53.647 53.050 0.309 0.000 0.862 94 N CB -0.173 38.571 38.487 0.428 0.000 1.086 94 N HN 0.308 nan 8.380 nan 0.000 0.453 95 S N 1.791 117.705 115.700 0.357 0.000 2.462 95 S HA 0.468 4.937 4.470 -0.001 0.000 0.294 95 S C 0.046 174.858 174.600 0.353 0.000 1.144 95 S CA -0.871 57.547 58.200 0.363 0.000 1.088 95 S CB 0.197 63.632 63.200 0.392 0.000 1.009 95 S HN 0.362 nan 8.310 nan 0.000 0.484 96 I N 4.792 125.492 120.570 0.217 0.000 2.452 96 I HA 0.211 4.381 4.170 -0.001 0.000 0.287 96 I C 1.161 177.290 176.117 0.021 0.000 1.079 96 I CA -0.225 61.089 61.300 0.023 0.000 1.387 96 I CB 1.048 39.042 38.000 -0.011 0.000 1.404 96 I HN 0.863 nan 8.210 nan 0.000 0.522 97 A N 5.484 128.075 122.820 -0.382 0.000 1.993 97 A HA 0.686 5.006 4.320 -0.001 0.000 0.207 97 A C 0.887 178.253 177.584 -0.365 0.000 1.224 97 A CA 0.727 52.343 52.037 -0.702 0.000 0.749 97 A CB 0.265 18.224 19.000 -1.735 0.000 0.884 97 A HN 0.731 nan 8.150 nan 0.000 0.467 98 A N -1.050 121.586 122.820 -0.306 0.000 2.606 98 A HA 0.711 5.031 4.320 -0.001 0.000 0.293 98 A C -1.211 176.281 177.584 -0.154 0.000 1.082 98 A CA -0.300 51.623 52.037 -0.190 0.000 0.685 98 A CB 0.864 19.751 19.000 -0.188 0.000 1.284 98 A HN 0.634 nan 8.150 nan 0.000 0.408 99 I N 0.825 121.337 120.570 -0.098 0.000 2.769 99 I HA 0.729 4.899 4.170 -0.001 0.000 0.298 99 I C -0.483 175.603 176.117 -0.051 0.000 1.128 99 I CA -0.324 60.931 61.300 -0.074 0.000 1.031 99 I CB 2.295 40.275 38.000 -0.033 0.000 1.235 99 I HN 0.959 nan 8.210 nan 0.000 0.423 100 S N 7.863 123.536 115.700 -0.045 0.000 2.541 100 S HA 0.784 5.254 4.470 -0.001 0.000 0.280 100 S C -0.853 173.737 174.600 -0.017 0.000 1.112 100 S CA -0.823 57.358 58.200 -0.031 0.000 0.925 100 S CB 1.934 65.112 63.200 -0.038 0.000 1.067 100 S HN 0.690 nan 8.310 nan 0.000 0.479 101 M N 1.045 120.640 119.600 -0.007 0.000 2.446 101 M HA 0.726 5.206 4.480 -0.001 0.000 0.294 101 M C -1.216 175.083 176.300 -0.002 0.000 1.158 101 M CA -0.523 54.778 55.300 0.001 0.000 0.899 101 M CB 2.037 34.645 32.600 0.014 0.000 1.687 101 M HN 0.844 nan 8.290 nan 0.000 0.455 102 E N 2.056 122.255 120.200 -0.001 0.000 2.290 102 E HA 0.645 4.995 4.350 -0.001 0.000 0.274 102 E C -1.858 174.742 176.600 -0.000 0.000 0.889 102 E CA -0.422 55.976 56.400 -0.003 0.000 0.760 102 E CB 2.647 32.343 29.700 -0.007 0.000 1.206 102 E HN 0.827 nan 8.360 nan 0.000 0.419 103 K N 0.000 120.399 120.400 -0.001 0.000 2.780 103 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 103 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 103 K CB 0.000 32.500 32.500 0.000 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543