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 1llr_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.104 62.100 0.007 0.000 1.349 1 T CB 0.000 68.876 68.868 0.013 0.000 0.612 2 P HA 0.344 nan 4.420 nan 0.000 0.268 2 P C 0.351 177.653 177.300 0.003 0.000 1.205 2 P CA -0.215 62.888 63.100 0.007 0.000 0.771 2 P CB 0.520 32.230 31.700 0.016 0.000 0.858 3 Q N 1.137 120.936 119.800 -0.002 0.000 2.398 3 Q HA 0.032 4.372 4.340 -0.001 0.000 0.204 3 Q C 0.191 176.188 176.000 -0.005 0.000 0.932 3 Q CA 0.889 56.690 55.803 -0.003 0.000 0.916 3 Q CB -0.068 28.666 28.738 -0.005 0.000 1.024 3 Q HN 0.725 nan 8.270 nan 0.000 0.504 4 N N -2.248 116.448 118.700 -0.007 0.000 3.116 4 N HA 0.098 4.837 4.740 -0.001 0.000 0.244 4 N C -0.006 175.495 175.510 -0.015 0.000 1.485 4 N CA -0.595 52.448 53.050 -0.012 0.000 0.884 4 N CB 0.089 38.567 38.487 -0.014 0.000 1.415 4 N HN -0.117 nan 8.380 nan 0.000 0.524 5 I N -0.405 120.151 120.570 -0.023 0.000 2.361 5 I HA -0.213 3.957 4.170 -0.001 0.000 0.251 5 I C 1.024 177.119 176.117 -0.037 0.000 1.133 5 I CA 1.590 62.869 61.300 -0.034 0.000 1.413 5 I CB -0.110 37.862 38.000 -0.046 0.000 1.073 5 I HN 0.724 nan 8.210 nan 0.000 0.424 6 T N 0.559 115.094 114.554 -0.033 0.000 2.737 6 T HA -0.165 4.184 4.350 -0.001 0.000 0.265 6 T C 1.430 176.116 174.700 -0.024 0.000 1.038 6 T CA 1.693 63.773 62.100 -0.033 0.000 1.144 6 T CB -0.312 68.537 68.868 -0.031 0.000 0.866 6 T HN 0.386 nan 8.240 nan 0.000 0.434 7 D N 0.959 121.349 120.400 -0.017 0.000 2.144 7 D HA -0.021 4.618 4.640 -0.001 0.000 0.199 7 D C 2.023 178.323 176.300 0.000 0.000 0.984 7 D CA 0.463 54.456 54.000 -0.012 0.000 0.834 7 D CB -0.460 40.333 40.800 -0.011 0.000 0.955 7 D HN 0.256 nan 8.370 nan 0.000 0.465 8 L N -0.011 121.220 121.223 0.014 0.000 2.017 8 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 8 L C 2.444 179.383 176.870 0.114 0.000 1.073 8 L CA 1.293 56.171 54.840 0.063 0.000 0.745 8 L CB -0.253 41.831 42.059 0.041 0.000 0.894 8 L HN 0.102 nan 8.230 nan 0.000 0.432 9 c N 0.019 118.636 118.600 0.028 0.000 2.413 9 c HA -0.118 4.452 4.570 -0.001 0.000 0.277 9 c C 2.935 177.053 174.090 0.048 0.000 1.265 9 c CA 0.840 57.169 56.329 -0.000 0.000 1.752 9 c CB -1.101 41.365 42.510 -0.073 0.000 1.998 9 c HN 0.674 nan 8.230 nan 0.000 0.489 10 A N -0.433 122.392 122.820 0.009 0.000 2.209 10 A HA -0.068 4.251 4.320 -0.001 0.000 0.212 10 A C 1.902 179.444 177.584 -0.070 0.000 1.158 10 A CA 1.053 53.076 52.037 -0.023 0.000 0.742 10 A CB -0.546 18.436 19.000 -0.031 0.000 0.790 10 A HN 0.801 nan 8.150 nan 0.000 0.472 11 E N -1.564 118.581 120.200 -0.092 0.000 2.427 11 E HA -0.009 4.341 4.350 -0.001 0.000 0.196 11 E C -0.766 175.477 176.600 -0.595 0.000 1.028 11 E CA 0.273 56.476 56.400 -0.329 0.000 0.864 11 E CB 0.044 29.508 29.700 -0.393 0.000 0.813 11 E HN 0.775 nan 8.360 nan 0.000 0.514 12 Y N -0.399 119.816 120.300 -0.143 0.000 2.468 12 Y HA 0.290 4.841 4.550 0.003 0.000 0.342 12 Y C 0.138 175.957 175.900 -0.136 0.000 1.021 12 Y CA -0.972 57.061 58.100 -0.112 0.000 1.079 12 Y CB 1.034 39.510 38.460 0.027 0.000 1.226 12 Y HN -0.094 nan 8.280 nan 0.000 0.460 13 H N 0.501 119.716 119.070 0.243 0.000 2.607 13 H HA 0.209 4.763 4.556 -0.002 0.000 0.367 13 H C -0.037 175.435 175.328 0.241 0.000 1.181 13 H CA 0.122 56.278 56.048 0.179 0.000 1.402 13 H CB 0.313 30.154 29.762 0.132 0.000 1.474 13 H HN 0.732 nan 8.280 nan 0.000 0.596 14 N N -0.814 118.066 118.700 0.300 0.000 2.776 14 N HA -0.190 4.550 4.740 -0.001 0.000 0.250 14 N C -0.909 174.710 175.510 0.183 0.000 1.112 14 N CA 0.692 53.885 53.050 0.238 0.000 0.733 14 N CB -0.807 37.860 38.487 0.299 0.000 1.097 14 N HN 0.718 nan 8.380 nan 0.000 0.558 15 T N -2.064 112.537 114.554 0.079 0.000 2.940 15 T HA 0.642 4.992 4.350 -0.001 0.000 0.288 15 T C -0.450 174.216 174.700 -0.057 0.000 1.033 15 T CA -0.788 61.270 62.100 -0.070 0.000 1.033 15 T CB 2.612 71.370 68.868 -0.184 0.000 1.079 15 T HN 0.264 nan 8.240 nan 0.000 0.496 16 Q N 0.840 120.590 119.800 -0.084 0.000 2.482 16 Q HA 0.551 4.891 4.340 -0.001 0.000 0.286 16 Q C -1.661 174.286 176.000 -0.088 0.000 1.007 16 Q CA -1.216 54.536 55.803 -0.084 0.000 0.801 16 Q CB 1.651 30.328 28.738 -0.103 0.000 1.455 16 Q HN 0.560 nan 8.270 nan 0.000 0.398 17 I N 2.252 122.755 120.570 -0.112 0.000 2.353 17 I HA 0.317 4.487 4.170 -0.001 0.000 0.293 17 I C -0.188 175.828 176.117 -0.167 0.000 0.992 17 I CA -0.399 60.843 61.300 -0.096 0.000 1.268 17 I CB 1.007 38.958 38.000 -0.082 0.000 1.387 17 I HN 0.633 nan 8.210 nan 0.000 0.478 18 H N 4.541 123.577 119.070 -0.057 0.000 2.476 18 H HA 0.298 4.853 4.556 -0.001 0.000 0.328 18 H C -0.428 174.821 175.328 -0.131 0.000 1.073 18 H CA -0.373 55.641 56.048 -0.056 0.000 1.229 18 H CB 1.580 31.313 29.762 -0.049 0.000 1.432 18 H HN 0.402 nan 8.280 nan 0.000 0.477 19 T N 5.520 120.062 114.554 -0.020 0.000 2.781 19 T HA 0.176 4.526 4.350 -0.001 0.000 0.305 19 T C 1.483 176.125 174.700 -0.096 0.000 1.001 19 T CA -0.401 61.661 62.100 -0.063 0.000 0.950 19 T CB 0.638 69.477 68.868 -0.049 0.000 0.955 19 T HN 0.380 nan 8.240 nan 0.000 0.471 20 L N 2.276 123.391 121.223 -0.180 0.000 2.269 20 L HA 0.251 4.590 4.340 -0.001 0.000 0.200 20 L C 0.982 177.774 176.870 -0.130 0.000 1.069 20 L CA -0.051 54.634 54.840 -0.258 0.000 0.804 20 L CB -0.206 41.461 42.059 -0.654 0.000 0.987 20 L HN 0.542 nan 8.230 nan 0.000 0.468 21 N N 1.659 120.308 118.700 -0.086 0.000 2.705 21 N HA -0.210 4.529 4.740 -0.001 0.000 0.255 21 N C -0.756 174.764 175.510 0.017 0.000 1.008 21 N CA 1.097 54.132 53.050 -0.024 0.000 0.742 21 N CB -1.039 37.437 38.487 -0.018 0.000 0.906 21 N HN 0.420 nan 8.380 nan 0.000 0.541 22 D N -0.518 119.917 120.400 0.058 0.000 2.623 22 D HA 0.230 4.869 4.640 -0.001 0.000 0.241 22 D C -0.656 175.815 176.300 0.286 0.000 1.241 22 D CA -0.675 53.419 54.000 0.157 0.000 0.788 22 D CB 1.103 42.017 40.800 0.189 0.000 1.413 22 D HN 0.193 nan 8.370 nan 0.000 0.429 23 K N 1.129 121.673 120.400 0.240 0.000 2.180 23 K HA 0.397 4.716 4.320 -0.001 0.000 0.251 23 K C 0.134 176.911 176.600 0.295 0.000 1.014 23 K CA -0.478 55.943 56.287 0.223 0.000 0.913 23 K CB 0.690 33.254 32.500 0.107 0.000 1.008 23 K HN 0.378 nan 8.250 nan 0.000 0.490 24 I N 2.089 122.740 120.570 0.135 0.000 2.496 24 I HA -0.022 4.147 4.170 -0.001 0.000 0.285 24 I C 0.769 176.960 176.117 0.123 0.000 1.080 24 I CA -0.219 61.001 61.300 -0.132 0.000 1.404 24 I CB 0.371 38.363 38.000 -0.012 0.000 1.403 24 I HN 0.690 nan 8.210 nan 0.000 0.539 25 F N 5.256 125.159 119.950 -0.078 0.000 2.387 25 F HA 0.061 4.588 4.527 -0.001 0.000 0.294 25 F C 1.112 176.996 175.800 0.140 0.000 1.093 25 F CA 0.283 58.328 58.000 0.076 0.000 1.420 25 F CB 0.383 39.406 39.000 0.038 0.000 1.086 25 F HN 0.502 nan 8.300 nan 0.000 0.531 26 S N -1.152 114.522 115.700 -0.045 0.000 2.541 26 S HA 0.427 4.896 4.470 -0.001 0.000 0.271 26 S C -1.648 172.743 174.600 -0.348 0.000 1.133 26 S CA -0.584 57.447 58.200 -0.281 0.000 0.876 26 S CB 1.601 64.707 63.200 -0.158 0.000 1.105 26 S HN 0.219 nan 8.310 nan 0.000 0.470 27 Y N 1.252 121.116 120.300 -0.727 0.000 2.373 27 Y HA 0.647 5.197 4.550 -0.001 0.000 0.336 27 Y C -0.962 174.725 175.900 -0.355 0.000 0.979 27 Y CA -0.121 57.651 58.100 -0.546 0.000 1.080 27 Y CB 2.140 40.150 38.460 -0.749 0.000 1.190 27 Y HN 0.888 nan 8.280 nan 0.000 0.446 28 T N 6.456 120.519 114.554 -0.819 0.000 2.861 28 T HA 0.468 4.817 4.350 -0.001 0.000 0.287 28 T C -1.358 172.921 174.700 -0.701 0.000 1.003 28 T CA -0.862 60.903 62.100 -0.559 0.000 0.977 28 T CB 1.461 70.142 68.868 -0.312 0.000 0.996 28 T HN 0.716 nan 8.240 nan 0.000 0.448 29 E N 0.513 120.479 120.200 -0.391 0.000 2.356 29 E HA 0.696 5.045 4.350 -0.001 0.000 0.275 29 E C -1.355 175.178 176.600 -0.111 0.000 0.904 29 E CA -0.939 55.318 56.400 -0.239 0.000 0.757 29 E CB 2.034 31.670 29.700 -0.108 0.000 1.232 29 E HN 0.417 nan 8.360 nan 0.000 0.442 30 S N 1.878 117.531 115.700 -0.078 0.000 2.521 30 S HA 0.386 4.855 4.470 -0.001 0.000 0.295 30 S C -0.088 174.497 174.600 -0.025 0.000 1.098 30 S CA -0.819 57.352 58.200 -0.048 0.000 0.999 30 S CB 0.989 64.158 63.200 -0.051 0.000 1.034 30 S HN 0.640 nan 8.310 nan 0.000 0.483 31 L N 2.924 124.137 121.223 -0.016 0.000 2.693 31 L HA 0.718 5.058 4.340 -0.001 0.000 0.235 31 L C 0.776 177.640 176.870 -0.009 0.000 1.127 31 L CA -0.174 54.661 54.840 -0.009 0.000 0.914 31 L CB -0.578 41.480 42.059 -0.003 0.000 1.193 31 L HN 0.564 nan 8.230 nan 0.000 0.502 32 A N 0.895 123.707 122.820 -0.013 0.000 2.462 32 A HA 0.546 4.865 4.320 -0.001 0.000 0.243 32 A C 0.982 178.561 177.584 -0.008 0.000 1.076 32 A CA 0.206 52.236 52.037 -0.011 0.000 0.773 32 A CB -0.368 18.623 19.000 -0.014 0.000 1.010 32 A HN 0.444 nan 8.150 nan 0.000 0.493 33 G N 1.037 109.834 108.800 -0.006 0.000 2.272 33 G HA2 0.394 4.354 3.960 -0.001 0.000 0.247 33 G HA3 0.394 4.354 3.960 -0.001 0.000 0.247 33 G C 0.489 175.387 174.900 -0.003 0.000 1.272 33 G CA 0.138 45.236 45.100 -0.004 0.000 0.921 33 G HN 0.932 nan 8.290 nan 0.000 0.495 34 K N 0.718 121.118 120.400 -0.001 0.000 3.512 34 K HA -0.140 4.180 4.320 -0.001 0.000 0.309 34 K C 0.694 177.294 176.600 -0.000 0.000 1.350 34 K CA 1.037 57.325 56.287 0.001 0.000 0.960 34 K CB -1.002 31.498 32.500 -0.000 0.000 1.290 34 K HN 0.625 nan 8.250 nan 0.000 0.454 35 R N 0.769 121.266 120.500 -0.004 0.000 2.661 35 R HA 0.119 4.458 4.340 -0.001 0.000 0.429 35 R C -0.697 175.596 176.300 -0.011 0.000 1.044 35 R CA -0.248 55.847 56.100 -0.008 0.000 1.065 35 R CB 0.470 30.762 30.300 -0.014 0.000 1.377 35 R HN 0.143 nan 8.270 nan 0.000 0.600 36 E N 2.500 122.697 120.200 -0.005 0.000 1.802 36 E HA 0.148 4.497 4.350 -0.001 0.000 0.265 36 E C 0.607 177.203 176.600 -0.006 0.000 1.168 36 E CA 0.138 56.534 56.400 -0.007 0.000 1.033 36 E CB 0.210 29.909 29.700 -0.002 0.000 1.095 36 E HN 0.297 nan 8.360 nan 0.000 0.436 37 M N -0.792 118.798 119.600 -0.017 0.000 2.716 37 M HA 0.874 5.353 4.480 -0.001 0.000 0.278 37 M C -1.463 174.802 176.300 -0.059 0.000 1.281 37 M CA -1.254 54.033 55.300 -0.020 0.000 0.814 37 M CB 1.912 34.504 32.600 -0.014 0.000 1.719 37 M HN 0.129 nan 8.290 nan 0.000 0.457 38 A N 1.276 124.057 122.820 -0.065 0.000 2.413 38 A HA 0.930 5.249 4.320 -0.001 0.000 0.307 38 A C -1.323 176.174 177.584 -0.144 0.000 1.087 38 A CA -0.825 51.108 52.037 -0.174 0.000 0.750 38 A CB 1.516 20.436 19.000 -0.134 0.000 1.296 38 A HN 0.840 nan 8.150 nan 0.000 0.423 39 I N 2.037 122.458 120.570 -0.248 0.000 2.533 39 I HA 0.476 4.646 4.170 -0.001 0.000 0.290 39 I C -0.664 175.347 176.117 -0.177 0.000 1.056 39 I CA -0.509 60.706 61.300 -0.143 0.000 1.057 39 I CB 1.976 39.896 38.000 -0.133 0.000 1.240 39 I HN 0.729 nan 8.210 nan 0.000 0.423 40 I N 2.112 122.659 120.570 -0.039 0.000 2.846 40 I HA 0.846 5.016 4.170 -0.001 0.000 0.307 40 I C -0.319 175.788 176.117 -0.017 0.000 1.053 40 I CA -0.425 60.843 61.300 -0.053 0.000 1.050 40 I CB 2.372 40.372 38.000 -0.000 0.000 1.239 40 I HN 0.586 nan 8.210 nan 0.000 0.439 41 T N 0.179 114.679 114.554 -0.090 0.000 2.906 41 T HA 0.681 5.031 4.350 -0.001 0.000 0.295 41 T C -0.855 173.738 174.700 -0.179 0.000 1.075 41 T CA -0.543 61.551 62.100 -0.009 0.000 1.005 41 T CB 1.683 70.600 68.868 0.082 0.000 1.136 41 T HN 0.450 nan 8.240 nan 0.000 0.498 42 F N 0.581 120.660 119.950 0.214 0.000 2.509 42 F HA 0.628 5.155 4.527 -0.001 0.000 0.334 42 F C 1.703 177.538 175.800 0.059 0.000 1.060 42 F CA -1.253 56.867 58.000 0.199 0.000 0.997 42 F CB 1.553 40.657 39.000 0.175 0.000 1.271 42 F HN 0.620 nan 8.300 nan 0.000 0.488 43 K N 1.335 121.827 120.400 0.153 0.000 2.147 43 K HA -0.190 4.129 4.320 -0.001 0.000 0.205 43 K C 1.321 177.828 176.600 -0.155 0.000 1.049 43 K CA 1.779 57.925 56.287 -0.235 0.000 0.936 43 K CB -0.409 32.011 32.500 -0.134 0.000 0.722 43 K HN 0.629 nan 8.250 nan 0.000 0.446 44 N N -0.921 117.786 118.700 0.012 0.000 2.571 44 N HA 0.025 4.764 4.740 -0.001 0.000 0.189 44 N C 1.091 176.595 175.510 -0.009 0.000 1.154 44 N CA 1.036 54.085 53.050 -0.001 0.000 0.907 44 N CB 0.084 38.595 38.487 0.040 0.000 0.977 44 N HN 0.303 nan 8.380 nan 0.000 0.449 45 G N -1.348 107.447 108.800 -0.008 0.000 2.258 45 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.233 45 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.233 45 G C 0.290 175.185 174.900 -0.008 0.000 1.006 45 G CA 0.063 45.151 45.100 -0.021 0.000 0.620 45 G HN 0.824 nan 8.290 nan 0.000 0.511 46 A N 0.643 123.486 122.820 0.039 0.000 2.546 46 A HA 0.540 4.859 4.320 -0.001 0.000 0.243 46 A C 0.609 178.099 177.584 -0.157 0.000 1.063 46 A CA 1.756 53.746 52.037 -0.079 0.000 0.757 46 A CB 0.130 19.157 19.000 0.044 0.000 0.991 46 A HN 0.930 nan 8.150 nan 0.000 0.503 47 T N 2.557 116.781 114.554 -0.549 0.000 2.841 47 T HA 0.666 5.015 4.350 -0.001 0.000 0.283 47 T C -0.897 173.274 174.700 -0.882 0.000 1.000 47 T CA 0.041 61.864 62.100 -0.462 0.000 0.977 47 T CB 0.586 69.294 68.868 -0.266 0.000 0.979 47 T HN 0.389 nan 8.240 nan 0.000 0.446 48 F N 1.561 121.519 119.950 0.013 0.000 2.588 48 F HA 0.562 5.088 4.527 -0.001 0.000 0.314 48 F C 0.128 175.950 175.800 0.036 0.000 1.069 48 F CA -1.134 56.889 58.000 0.038 0.000 0.931 48 F CB 2.053 41.105 39.000 0.086 0.000 1.260 48 F HN 0.484 nan 8.300 nan 0.000 0.465 49 Q N 0.188 120.130 119.800 0.237 0.000 2.399 49 Q HA 0.820 5.160 4.340 -0.001 0.000 0.276 49 Q C -1.873 174.232 176.000 0.174 0.000 1.098 49 Q CA -1.161 54.729 55.803 0.145 0.000 0.827 49 Q CB 2.506 31.302 28.738 0.097 0.000 1.386 49 Q HN 0.430 nan 8.270 nan 0.000 0.443 50 V N 2.158 122.141 119.914 0.115 0.000 2.333 50 V HA 0.176 4.295 4.120 -0.001 0.000 0.274 50 V C 0.011 176.160 176.094 0.092 0.000 1.028 50 V CA -0.488 61.881 62.300 0.115 0.000 0.851 50 V CB 0.694 32.568 31.823 0.085 0.000 1.000 50 V HN 0.764 nan 8.190 nan 0.000 0.456 51 E N 2.572 122.849 120.200 0.128 0.000 2.418 51 E HA 0.152 4.501 4.350 -0.001 0.000 0.261 51 E C -0.244 176.404 176.600 0.080 0.000 1.070 51 E CA -0.369 56.102 56.400 0.118 0.000 0.931 51 E CB 1.055 30.863 29.700 0.180 0.000 0.954 51 E HN 0.469 nan 8.360 nan 0.000 0.439 52 V N 4.162 124.117 119.914 0.069 0.000 2.694 52 V HA -0.030 4.089 4.120 -0.001 0.000 0.306 52 V C -1.982 174.166 176.094 0.091 0.000 1.054 52 V CA -0.896 61.435 62.300 0.052 0.000 1.161 52 V CB -0.028 31.819 31.823 0.040 0.000 0.916 52 V HN 0.612 nan 8.190 nan 0.000 0.490 53 P HA 0.365 nan 4.420 nan 0.000 0.268 53 P C 0.202 177.612 177.300 0.185 0.000 1.204 53 P CA 0.497 63.631 63.100 0.057 0.000 0.768 53 P CB 0.743 32.423 31.700 -0.033 0.000 0.842 54 G N 0.345 109.371 108.800 0.376 0.000 2.782 54 G HA2 0.358 4.317 3.960 -0.001 0.000 0.304 54 G HA3 0.358 4.317 3.960 -0.001 0.000 0.304 54 G C 0.640 175.575 174.900 0.059 0.000 1.315 54 G CA -0.162 45.014 45.100 0.127 0.000 0.791 54 G HN 0.326 nan 8.290 nan 0.000 0.519 55 S N -0.423 115.262 115.700 -0.024 0.000 2.515 55 S HA -0.123 4.346 4.470 -0.001 0.000 0.231 55 S C 1.797 176.334 174.600 -0.105 0.000 0.987 55 S CA 1.631 59.806 58.200 -0.042 0.000 0.936 55 S CB -0.065 63.114 63.200 -0.036 0.000 0.766 55 S HN 0.685 nan 8.310 nan 0.000 0.528 56 Q N 0.991 120.652 119.800 -0.231 0.000 2.451 56 Q HA 0.050 4.389 4.340 -0.001 0.000 0.206 56 Q C -0.436 175.333 176.000 -0.385 0.000 0.947 56 Q CA 0.652 56.255 55.803 -0.334 0.000 0.937 56 Q CB -0.674 27.775 28.738 -0.481 0.000 1.025 56 Q HN 0.753 nan 8.270 nan 0.000 0.511 57 H N 1.177 120.201 119.070 -0.076 0.000 2.463 57 H HA 0.449 5.004 4.556 -0.002 0.000 0.332 57 H C 0.304 175.621 175.328 -0.019 0.000 1.127 57 H CA -0.839 55.177 56.048 -0.054 0.000 1.238 57 H CB 1.420 31.157 29.762 -0.042 0.000 1.478 57 H HN 0.250 nan 8.280 nan 0.000 0.499 58 I N -1.039 119.611 120.570 0.133 0.000 3.021 58 I HA 0.183 4.352 4.170 -0.001 0.000 0.303 58 I C 0.944 177.112 176.117 0.085 0.000 1.044 58 I CA -0.468 60.884 61.300 0.088 0.000 1.266 58 I CB 0.969 39.015 38.000 0.077 0.000 1.447 58 I HN 0.562 nan 8.210 nan 0.000 0.593 59 D N 1.274 121.708 120.400 0.057 0.000 2.144 59 D HA -0.209 4.430 4.640 -0.001 0.000 0.199 59 D C 2.100 178.422 176.300 0.037 0.000 0.984 59 D CA 2.041 56.066 54.000 0.043 0.000 0.834 59 D CB 0.144 40.963 40.800 0.032 0.000 0.955 59 D HN 0.766 nan 8.370 nan 0.000 0.465 60 S N -0.695 115.032 115.700 0.044 0.000 2.442 60 S HA -0.200 4.269 4.470 -0.001 0.000 0.236 60 S C 1.822 176.446 174.600 0.040 0.000 1.007 60 S CA 0.693 58.918 58.200 0.041 0.000 0.965 60 S CB -0.435 62.795 63.200 0.050 0.000 0.773 60 S HN 0.389 nan 8.310 nan 0.000 0.504 61 Q N 0.574 120.404 119.800 0.049 0.000 2.311 61 Q HA 0.053 4.392 4.340 -0.001 0.000 0.203 61 Q C 1.781 177.759 176.000 -0.037 0.000 0.954 61 Q CA 0.568 56.389 55.803 0.030 0.000 0.885 61 Q CB -0.044 28.741 28.738 0.079 0.000 0.963 61 Q HN 0.387 nan 8.270 nan 0.000 0.471 62 K N 1.465 121.847 120.400 -0.030 0.000 2.009 62 K HA -0.152 4.167 4.320 -0.001 0.000 0.210 62 K C 1.797 178.372 176.600 -0.042 0.000 1.049 62 K CA 1.381 57.634 56.287 -0.057 0.000 0.929 62 K CB -0.277 32.209 32.500 -0.024 0.000 0.714 62 K HN 0.164 nan 8.250 nan 0.000 0.440 63 K N 0.402 120.793 120.400 -0.015 0.000 2.097 63 K HA -0.060 4.259 4.320 -0.001 0.000 0.206 63 K C 2.129 178.725 176.600 -0.006 0.000 1.049 63 K CA 1.229 57.513 56.287 -0.006 0.000 0.933 63 K CB -0.120 32.382 32.500 0.003 0.000 0.717 63 K HN 0.167 nan 8.250 nan 0.000 0.442 64 A N 1.033 123.850 122.820 -0.004 0.000 1.968 64 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 64 A C 2.017 179.599 177.584 -0.003 0.000 1.169 64 A CA 0.883 52.923 52.037 0.004 0.000 0.638 64 A CB -0.390 18.621 19.000 0.018 0.000 0.812 64 A HN 0.149 nan 8.150 nan 0.000 0.446 65 I N -0.058 120.491 120.570 -0.035 0.000 2.208 65 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 65 I C 2.411 178.520 176.117 -0.014 0.000 1.097 65 I CA 1.272 62.544 61.300 -0.045 0.000 1.363 65 I CB -0.248 37.668 38.000 -0.139 0.000 1.051 65 I HN 0.287 nan 8.210 nan 0.000 0.413 66 E N 0.515 120.706 120.200 -0.014 0.000 2.051 66 E HA -0.257 4.092 4.350 -0.001 0.000 0.192 66 E C 2.158 178.766 176.600 0.014 0.000 0.991 66 E CA 1.103 57.505 56.400 0.002 0.000 0.799 66 E CB -0.494 29.205 29.700 -0.001 0.000 0.748 66 E HN 0.445 nan 8.360 nan 0.000 0.449 67 R N 0.258 120.764 120.500 0.010 0.000 2.091 67 R HA -0.160 4.179 4.340 -0.001 0.000 0.238 67 R C 2.342 178.655 176.300 0.022 0.000 1.136 67 R CA 1.824 57.932 56.100 0.014 0.000 0.959 67 R CB -0.215 30.091 30.300 0.011 0.000 0.856 67 R HN 0.082 nan 8.270 nan 0.000 0.437 68 M N 1.185 120.802 119.600 0.028 0.000 2.117 68 M HA -0.120 4.359 4.480 -0.001 0.000 0.262 68 M C 1.633 177.973 176.300 0.067 0.000 1.065 68 M CA 1.819 57.145 55.300 0.044 0.000 1.114 68 M CB -0.001 32.629 32.600 0.049 0.000 1.361 68 M HN 0.019 nan 8.290 nan 0.000 0.408 69 K N -0.160 120.284 120.400 0.073 0.000 2.097 69 K HA -0.152 4.167 4.320 -0.001 0.000 0.206 69 K C 1.594 178.247 176.600 0.090 0.000 1.049 69 K CA 1.464 57.825 56.287 0.124 0.000 0.933 69 K CB -0.353 32.217 32.500 0.115 0.000 0.717 69 K HN 0.374 nan 8.250 nan 0.000 0.442 70 D N 0.230 120.655 120.400 0.041 0.000 2.104 70 D HA -0.132 4.507 4.640 -0.001 0.000 0.194 70 D C 1.865 178.157 176.300 -0.015 0.000 0.994 70 D CA 1.409 55.411 54.000 0.003 0.000 0.830 70 D CB -0.471 40.331 40.800 0.003 0.000 0.959 70 D HN 0.126 nan 8.370 nan 0.000 0.452 71 T N 1.124 115.683 114.554 0.009 0.000 2.746 71 T HA -0.066 4.283 4.350 -0.001 0.000 0.267 71 T C 2.216 176.920 174.700 0.006 0.000 1.039 71 T CA 0.591 62.695 62.100 0.007 0.000 1.142 71 T CB -0.270 68.611 68.868 0.020 0.000 0.866 71 T HN 0.122 nan 8.240 nan 0.000 0.444 72 L N 0.444 121.692 121.223 0.041 0.000 2.093 72 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 72 L C 2.854 179.665 176.870 -0.097 0.000 1.085 72 L CA 1.249 56.133 54.840 0.073 0.000 0.755 72 L CB -0.515 41.678 42.059 0.224 0.000 0.904 72 L HN 0.167 nan 8.230 nan 0.000 0.435 73 R N 0.462 120.767 120.500 -0.326 0.000 2.073 73 R HA -0.208 4.132 4.340 -0.001 0.000 0.234 73 R C 2.293 178.446 176.300 -0.247 0.000 1.134 73 R CA 1.721 57.428 56.100 -0.656 0.000 0.952 73 R CB -0.240 29.702 30.300 -0.596 0.000 0.850 73 R HN 0.195 nan 8.270 nan 0.000 0.433 74 I N 0.962 121.450 120.570 -0.136 0.000 2.439 74 I HA -0.067 4.102 4.170 -0.001 0.000 0.251 74 I C 2.036 178.120 176.117 -0.056 0.000 1.139 74 I CA 1.206 62.458 61.300 -0.081 0.000 1.438 74 I CB -0.207 37.759 38.000 -0.057 0.000 1.085 74 I HN 0.280 nan 8.210 nan 0.000 0.427 75 A N -0.140 122.663 122.820 -0.028 0.000 1.883 75 A HA -0.314 4.005 4.320 -0.001 0.000 0.217 75 A C 2.381 179.957 177.584 -0.012 0.000 1.186 75 A CA 2.114 54.150 52.037 -0.001 0.000 0.624 75 A CB -1.399 17.625 19.000 0.040 0.000 0.822 75 A HN 0.587 nan 8.150 nan 0.000 0.444 76 Y N 0.584 120.825 120.300 -0.099 0.000 2.097 76 Y HA -0.204 4.345 4.550 -0.001 0.000 0.282 76 Y C 1.958 177.800 175.900 -0.095 0.000 1.152 76 Y CA 2.080 60.120 58.100 -0.099 0.000 1.136 76 Y CB -0.434 37.943 38.460 -0.138 0.000 0.975 76 Y HN 0.210 nan 8.280 nan 0.000 0.498 77 L N -0.396 120.700 121.223 -0.211 0.000 2.201 77 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 77 L C 2.252 178.988 176.870 -0.223 0.000 1.105 77 L CA 1.758 56.446 54.840 -0.254 0.000 0.775 77 L CB -0.823 41.179 42.059 -0.095 0.000 0.913 77 L HN 0.413 nan 8.230 nan 0.000 0.440 78 T N -4.443 110.016 114.554 -0.159 0.000 3.107 78 T HA 0.066 4.415 4.350 -0.001 0.000 0.249 78 T C 0.641 175.272 174.700 -0.115 0.000 1.096 78 T CA -0.113 61.919 62.100 -0.114 0.000 1.012 78 T CB -0.056 68.770 68.868 -0.069 0.000 0.977 78 T HN 0.396 nan 8.240 nan 0.000 0.527 79 E N 0.178 120.278 120.200 -0.167 0.000 2.637 79 E HA -0.172 4.177 4.350 -0.001 0.000 0.265 79 E C 0.244 176.818 176.600 -0.044 0.000 1.073 79 E CA 0.066 56.391 56.400 -0.125 0.000 0.778 79 E CB -2.150 27.483 29.700 -0.111 0.000 1.362 79 E HN 0.841 nan 8.360 nan 0.000 0.413 80 A N 1.540 124.344 122.820 -0.026 0.000 2.488 80 A HA 0.164 4.484 4.320 -0.001 0.000 0.249 80 A C 0.494 178.106 177.584 0.048 0.000 1.083 80 A CA 0.234 52.276 52.037 0.008 0.000 0.768 80 A CB 0.441 19.446 19.000 0.008 0.000 1.017 80 A HN 0.234 nan 8.150 nan 0.000 0.496 81 K N 2.717 123.146 120.400 0.048 0.000 2.368 81 K HA 0.329 4.649 4.320 -0.001 0.000 0.282 81 K C -0.699 175.948 176.600 0.079 0.000 1.035 81 K CA -0.276 56.056 56.287 0.075 0.000 0.973 81 K CB 0.393 32.922 32.500 0.049 0.000 0.957 81 K HN 0.428 nan 8.250 nan 0.000 0.474 82 V N 5.151 125.141 119.914 0.127 0.000 2.432 82 V HA 0.006 4.125 4.120 -0.001 0.000 0.271 82 V C 1.358 177.459 176.094 0.011 0.000 1.046 82 V CA -0.071 62.288 62.300 0.099 0.000 0.945 82 V CB 1.103 33.053 31.823 0.212 0.000 0.992 82 V HN 0.975 nan 8.190 nan 0.000 0.471 83 E N 4.639 124.832 120.200 -0.011 0.000 2.011 83 E HA 0.033 4.383 4.350 -0.001 0.000 0.191 83 E C 0.339 176.893 176.600 -0.077 0.000 0.980 83 E CA 0.828 57.206 56.400 -0.037 0.000 0.814 83 E CB 0.391 30.076 29.700 -0.025 0.000 0.775 83 E HN 0.639 nan 8.360 nan 0.000 0.454 84 K N 0.026 120.380 120.400 -0.076 0.000 2.435 84 K HA 0.503 4.822 4.320 -0.001 0.000 0.251 84 K C -1.138 175.391 176.600 -0.119 0.000 0.954 84 K CA -0.582 55.646 56.287 -0.098 0.000 0.820 84 K CB 2.298 34.756 32.500 -0.071 0.000 1.292 84 K HN 0.031 nan 8.250 nan 0.000 0.436 85 L N 1.224 122.353 121.223 -0.155 0.000 2.346 85 L HA 0.482 4.821 4.340 -0.001 0.000 0.276 85 L C -0.714 176.089 176.870 -0.112 0.000 1.006 85 L CA -1.060 53.671 54.840 -0.183 0.000 0.817 85 L CB 1.906 43.722 42.059 -0.405 0.000 1.272 85 L HN 0.681 nan 8.230 nan 0.000 0.421 86 c N 4.961 123.481 118.600 -0.134 0.000 2.307 86 c HA 0.779 5.348 4.570 -0.001 0.000 0.340 86 c C 0.107 174.074 174.090 -0.206 0.000 1.275 86 c CA -0.408 55.822 56.329 -0.165 0.000 1.811 86 c CB 0.097 42.470 42.510 -0.228 0.000 2.372 86 c HN 0.622 nan 8.230 nan 0.000 0.531 87 V N 4.432 124.264 119.914 -0.137 0.000 3.040 87 V HA 0.708 4.827 4.120 -0.001 0.000 0.312 87 V C -0.948 175.050 176.094 -0.161 0.000 1.115 87 V CA -0.889 61.376 62.300 -0.058 0.000 0.998 87 V CB 1.796 33.786 31.823 0.278 0.000 1.042 87 V HN 0.924 nan 8.190 nan 0.000 0.433 88 W N 3.328 124.658 121.300 0.050 0.000 2.331 88 W HA 0.352 5.010 4.660 -0.003 0.000 0.306 88 W C 0.382 176.851 176.519 -0.083 0.000 1.162 88 W CA -0.215 57.130 57.345 0.000 0.000 1.232 88 W CB 1.464 30.936 29.460 0.020 0.000 1.235 88 W HN 1.000 nan 8.180 nan 0.000 0.479 89 N N 1.278 119.961 118.700 -0.028 0.000 2.268 89 N HA -0.148 4.592 4.740 -0.001 0.000 0.204 89 N C 0.475 175.936 175.510 -0.081 0.000 1.124 89 N CA 0.069 52.880 53.050 -0.399 0.000 0.838 89 N CB -0.479 37.707 38.487 -0.503 0.000 0.994 89 N HN 0.272 nan 8.380 nan 0.000 0.489 90 N N 0.013 118.750 118.700 0.063 0.000 2.270 90 N HA 0.010 4.749 4.740 -0.001 0.000 0.198 90 N C -0.432 175.128 175.510 0.082 0.000 1.117 90 N CA 0.151 53.245 53.050 0.073 0.000 0.845 90 N CB 0.339 38.865 38.487 0.065 0.000 0.980 90 N HN -0.001 nan 8.380 nan 0.000 0.486 91 K N 0.030 120.508 120.400 0.130 0.000 2.340 91 K HA 0.473 4.793 4.320 -0.001 0.000 0.244 91 K C -0.828 175.900 176.600 0.213 0.000 0.973 91 K CA -0.409 55.962 56.287 0.140 0.000 0.828 91 K CB 1.920 34.506 32.500 0.144 0.000 1.226 91 K HN -0.099 nan 8.250 nan 0.000 0.437 92 T N 2.732 117.369 114.554 0.139 0.000 2.841 92 T HA 0.409 4.759 4.350 -0.001 0.000 0.285 92 T C -2.406 172.324 174.700 0.049 0.000 0.991 92 T CA -1.327 60.834 62.100 0.101 0.000 0.966 92 T CB 1.594 70.498 68.868 0.060 0.000 0.962 92 T HN 0.269 nan 8.240 nan 0.000 0.438 93 P HA 0.084 nan 4.420 nan 0.000 0.269 93 P C -0.019 177.367 177.300 0.143 0.000 1.211 93 P CA -0.216 62.867 63.100 -0.028 0.000 0.781 93 P CB 0.218 31.875 31.700 -0.072 0.000 0.877 94 H N -0.241 118.853 119.070 0.041 0.000 3.038 94 H HA 0.224 4.779 4.556 -0.000 0.000 0.338 94 H C 0.295 175.795 175.328 0.288 0.000 1.041 94 H CA -0.610 55.557 56.048 0.198 0.000 1.394 94 H CB 0.420 30.355 29.762 0.288 0.000 1.357 94 H HN 0.453 nan 8.280 nan 0.000 0.600 95 A N 4.499 127.588 122.820 0.448 0.000 2.274 95 A HA 0.319 4.639 4.320 -0.001 0.000 0.309 95 A C 0.165 178.012 177.584 0.439 0.000 1.226 95 A CA -0.684 51.608 52.037 0.425 0.000 0.853 95 A CB 0.181 19.442 19.000 0.437 0.000 1.146 95 A HN 0.653 nan 8.150 nan 0.000 0.518 96 I N 2.459 123.221 120.570 0.320 0.000 2.598 96 I HA 0.123 4.293 4.170 -0.001 0.000 0.284 96 I C 1.329 177.523 176.117 0.129 0.000 1.140 96 I CA 0.249 61.646 61.300 0.162 0.000 1.420 96 I CB 1.350 39.420 38.000 0.117 0.000 1.387 96 I HN 0.795 nan 8.210 nan 0.000 0.553 97 A N 5.424 128.114 122.820 -0.217 0.000 2.035 97 A HA 0.706 5.026 4.320 -0.001 0.000 0.208 97 A C 0.803 178.242 177.584 -0.240 0.000 1.206 97 A CA 0.726 52.486 52.037 -0.461 0.000 0.773 97 A CB 0.293 18.539 19.000 -1.257 0.000 0.878 97 A HN 0.760 nan 8.150 nan 0.000 0.469 98 A N -1.060 121.643 122.820 -0.195 0.000 2.612 98 A HA 0.687 5.007 4.320 -0.001 0.000 0.293 98 A C -1.344 176.186 177.584 -0.090 0.000 1.075 98 A CA -0.255 51.710 52.037 -0.120 0.000 0.680 98 A CB 0.683 19.605 19.000 -0.130 0.000 1.279 98 A HN 0.680 nan 8.150 nan 0.000 0.411 99 I N 0.863 121.400 120.570 -0.054 0.000 2.730 99 I HA 0.699 4.868 4.170 -0.001 0.000 0.298 99 I C -0.370 175.729 176.117 -0.030 0.000 1.089 99 I CA -0.352 60.923 61.300 -0.041 0.000 1.041 99 I CB 2.308 40.304 38.000 -0.007 0.000 1.235 99 I HN 0.896 nan 8.210 nan 0.000 0.423 100 S N 7.018 122.699 115.700 -0.030 0.000 2.513 100 S HA 0.735 5.204 4.470 -0.001 0.000 0.299 100 S C -0.843 173.752 174.600 -0.007 0.000 1.087 100 S CA -0.897 57.291 58.200 -0.020 0.000 1.012 100 S CB 1.880 65.064 63.200 -0.027 0.000 1.044 100 S HN 0.607 nan 8.310 nan 0.000 0.485 101 M N 2.319 121.920 119.600 0.001 0.000 2.321 101 M HA 0.773 5.252 4.480 -0.001 0.000 0.315 101 M C -0.563 175.739 176.300 0.004 0.000 1.052 101 M CA -0.500 54.806 55.300 0.010 0.000 0.936 101 M CB 2.205 34.815 32.600 0.017 0.000 1.639 101 M HN 1.015 nan 8.290 nan 0.000 0.433 102 A N 2.830 125.653 122.820 0.006 0.000 2.589 102 A HA 0.547 4.867 4.320 -0.001 0.000 0.296 102 A C -1.658 175.929 177.584 0.006 0.000 1.062 102 A CA -0.866 51.173 52.037 0.002 0.000 0.686 102 A CB 1.547 20.545 19.000 -0.003 0.000 1.282 102 A HN 0.941 nan 8.150 nan 0.000 0.404 103 N N 0.000 118.703 118.700 0.005 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.054 53.050 0.007 0.000 0.885 103 N CB 0.000 38.490 38.487 0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667