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 1lti_1_H 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 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.437 nan 4.420 nan 0.000 0.270 2 P C -0.034 177.274 177.300 0.013 0.000 1.223 2 P CA 0.057 63.167 63.100 0.017 0.000 0.785 2 P CB 0.456 32.175 31.700 0.031 0.000 0.923 3 Q N -0.632 119.172 119.800 0.008 0.000 2.189 3 Q HA 0.161 4.502 4.340 0.003 0.000 0.223 3 Q C 0.065 176.066 176.000 0.001 0.000 0.828 3 Q CA 0.116 55.922 55.803 0.004 0.000 0.967 3 Q CB 0.687 29.426 28.738 0.002 0.000 1.139 3 Q HN 0.657 nan 8.270 nan 0.000 0.497 4 T N -4.082 110.473 114.554 0.001 0.000 2.816 4 T HA 0.374 4.725 4.350 0.003 0.000 0.299 4 T C 0.490 175.186 174.700 -0.006 0.000 1.230 4 T CA -0.809 61.288 62.100 -0.005 0.000 1.007 4 T CB 0.782 69.645 68.868 -0.008 0.000 1.289 4 T HN 0.034 nan 8.240 nan 0.000 0.508 5 I N 0.648 121.208 120.570 -0.016 0.000 2.252 5 I HA -0.138 4.034 4.170 0.003 0.000 0.245 5 I C 2.329 178.434 176.117 -0.020 0.000 1.102 5 I CA 1.723 63.008 61.300 -0.026 0.000 1.385 5 I CB -0.263 37.710 38.000 -0.044 0.000 1.064 5 I HN 0.886 nan 8.210 nan 0.000 0.414 6 T N 0.127 114.669 114.554 -0.020 0.000 2.652 6 T HA -0.285 4.067 4.350 0.003 0.000 0.267 6 T C 1.737 176.437 174.700 0.001 0.000 1.039 6 T CA 1.895 63.986 62.100 -0.015 0.000 1.153 6 T CB -0.368 68.489 68.868 -0.019 0.000 0.863 6 T HN 0.457 nan 8.240 nan 0.000 0.428 7 E N 0.445 120.647 120.200 0.003 0.000 2.058 7 E HA -0.128 4.224 4.350 0.003 0.000 0.194 7 E C 2.202 178.820 176.600 0.029 0.000 0.997 7 E CA 0.934 57.340 56.400 0.010 0.000 0.801 7 E CB -0.220 29.484 29.700 0.006 0.000 0.746 7 E HN 0.406 nan 8.360 nan 0.000 0.450 8 L N 0.099 121.347 121.223 0.041 0.000 2.056 8 L HA -0.182 4.160 4.340 0.003 0.000 0.207 8 L C 2.634 179.602 176.870 0.165 0.000 1.078 8 L CA 1.242 56.138 54.840 0.094 0.000 0.749 8 L CB -0.294 41.809 42.059 0.072 0.000 0.901 8 L HN 0.357 nan 8.230 nan 0.000 0.433 9 c N -0.443 118.210 118.600 0.088 0.000 2.413 9 c HA -0.177 4.395 4.570 0.003 0.000 0.276 9 c C 2.996 177.182 174.090 0.160 0.000 1.236 9 c CA 1.555 57.936 56.329 0.087 0.000 1.735 9 c CB -0.826 41.680 42.510 -0.007 0.000 2.031 9 c HN 0.665 nan 8.230 nan 0.000 0.474 10 S N 0.253 116.004 115.700 0.086 0.000 2.500 10 S HA -0.134 4.338 4.470 0.003 0.000 0.239 10 S C 1.274 175.890 174.600 0.027 0.000 0.989 10 S CA 0.943 59.177 58.200 0.056 0.000 0.951 10 S CB -0.511 62.701 63.200 0.020 0.000 0.759 10 S HN 0.737 nan 8.310 nan 0.000 0.523 11 E N -0.247 119.948 120.200 -0.009 0.000 2.502 11 E HA 0.072 4.423 4.350 0.003 0.000 0.194 11 E C -0.751 175.565 176.600 -0.473 0.000 1.062 11 E CA 0.277 56.529 56.400 -0.246 0.000 0.867 11 E CB 0.182 29.660 29.700 -0.369 0.000 0.888 11 E HN 0.552 nan 8.360 nan 0.000 0.510 12 Y N -0.195 120.148 120.300 0.070 0.000 2.562 12 Y HA 0.377 4.929 4.550 0.002 0.000 0.343 12 Y C 0.555 176.526 175.900 0.118 0.000 1.025 12 Y CA -1.349 56.825 58.100 0.124 0.000 1.082 12 Y CB 0.974 39.556 38.460 0.204 0.000 1.264 12 Y HN -0.248 nan 8.280 nan 0.000 0.478 13 R N 0.684 121.353 120.500 0.282 0.000 2.500 13 R HA 0.263 4.604 4.340 0.003 0.000 0.275 13 R C -0.305 176.150 176.300 0.259 0.000 1.051 13 R CA -0.761 55.457 56.100 0.197 0.000 1.088 13 R CB 0.154 30.534 30.300 0.133 0.000 1.063 13 R HN 0.896 nan 8.270 nan 0.000 0.511 14 N N -1.063 117.754 118.700 0.195 0.000 2.758 14 N HA -0.183 4.558 4.740 0.003 0.000 0.248 14 N C -0.900 174.774 175.510 0.274 0.000 1.076 14 N CA 1.284 54.462 53.050 0.214 0.000 0.696 14 N CB -0.917 37.695 38.487 0.209 0.000 0.979 14 N HN 0.843 nan 8.380 nan 0.000 0.550 15 T N -2.527 112.148 114.554 0.201 0.000 2.887 15 T HA 0.730 5.082 4.350 0.003 0.000 0.292 15 T C -0.860 173.889 174.700 0.080 0.000 1.087 15 T CA -0.892 61.284 62.100 0.127 0.000 1.009 15 T CB 2.953 71.853 68.868 0.053 0.000 1.203 15 T HN 0.324 nan 8.240 nan 0.000 0.518 16 Q N 0.257 120.087 119.800 0.050 0.000 2.594 16 Q HA 0.513 4.854 4.340 0.003 0.000 0.278 16 Q C -1.895 174.094 176.000 -0.018 0.000 0.961 16 Q CA -1.182 54.620 55.803 -0.002 0.000 0.844 16 Q CB 1.246 29.959 28.738 -0.042 0.000 1.475 16 Q HN 0.563 nan 8.270 nan 0.000 0.389 17 I N 2.209 122.727 120.570 -0.087 0.000 2.365 17 I HA 0.318 4.490 4.170 0.003 0.000 0.291 17 I C -0.860 175.165 176.117 -0.153 0.000 1.004 17 I CA -0.497 60.758 61.300 -0.075 0.000 1.311 17 I CB 0.473 38.428 38.000 -0.074 0.000 1.401 17 I HN 0.647 nan 8.210 nan 0.000 0.491 18 Y N 3.583 123.817 120.300 -0.110 0.000 2.356 18 Y HA 0.229 4.780 4.550 0.003 0.000 0.334 18 Y C 0.660 176.473 175.900 -0.145 0.000 0.958 18 Y CA -0.516 57.525 58.100 -0.099 0.000 1.196 18 Y CB 1.511 39.906 38.460 -0.108 0.000 1.137 18 Y HN 0.409 nan 8.280 nan 0.000 0.485 19 T N 5.812 120.361 114.554 -0.009 0.000 2.855 19 T HA 0.141 4.493 4.350 0.003 0.000 0.290 19 T C 1.430 176.086 174.700 -0.073 0.000 0.941 19 T CA -0.049 62.021 62.100 -0.049 0.000 1.030 19 T CB -0.001 68.838 68.868 -0.048 0.000 0.935 19 T HN 0.469 nan 8.240 nan 0.000 0.564 20 I N 2.560 123.038 120.570 -0.153 0.000 2.201 20 I HA 0.022 4.194 4.170 0.003 0.000 0.233 20 I C 1.449 177.466 176.117 -0.166 0.000 1.067 20 I CA 0.778 61.914 61.300 -0.274 0.000 1.354 20 I CB -1.152 36.520 38.000 -0.547 0.000 1.108 20 I HN 0.672 nan 8.210 nan 0.000 0.411 21 N N 1.789 120.417 118.700 -0.120 0.000 2.726 21 N HA -0.199 4.543 4.740 0.003 0.000 0.253 21 N C -0.893 174.602 175.510 -0.026 0.000 1.059 21 N CA 0.841 53.858 53.050 -0.054 0.000 0.701 21 N CB -0.694 37.770 38.487 -0.039 0.000 0.899 21 N HN 0.628 nan 8.380 nan 0.000 0.548 22 D N -1.214 119.185 120.400 -0.002 0.000 2.807 22 D HA 0.299 4.940 4.640 0.003 0.000 0.279 22 D C -1.133 175.281 176.300 0.190 0.000 1.247 22 D CA -0.451 53.597 54.000 0.082 0.000 0.749 22 D CB 0.639 41.501 40.800 0.102 0.000 1.264 22 D HN 0.410 nan 8.370 nan 0.000 0.421 23 K N 0.694 121.217 120.400 0.205 0.000 2.090 23 K HA 0.652 4.973 4.320 0.003 0.000 0.250 23 K C 0.040 176.828 176.600 0.313 0.000 1.004 23 K CA -0.719 55.698 56.287 0.215 0.000 0.919 23 K CB 0.923 33.477 32.500 0.089 0.000 1.045 23 K HN 0.351 nan 8.250 nan 0.000 0.471 24 I N 2.600 123.288 120.570 0.197 0.000 2.556 24 I HA -0.083 4.089 4.170 0.003 0.000 0.284 24 I C 1.050 177.225 176.117 0.096 0.000 1.114 24 I CA -0.273 61.009 61.300 -0.031 0.000 1.418 24 I CB 0.652 38.697 38.000 0.075 0.000 1.394 24 I HN 0.659 nan 8.210 nan 0.000 0.552 25 L N 6.006 127.218 121.223 -0.019 0.000 2.102 25 L HA 0.057 4.399 4.340 0.003 0.000 0.202 25 L C 0.964 177.916 176.870 0.137 0.000 1.076 25 L CA 1.318 56.206 54.840 0.080 0.000 0.761 25 L CB 0.042 42.123 42.059 0.036 0.000 0.921 25 L HN 0.788 nan 8.230 nan 0.000 0.444 26 S N -2.277 113.416 115.700 -0.012 0.000 2.595 26 S HA 0.497 4.969 4.470 0.003 0.000 0.281 26 S C -1.258 173.187 174.600 -0.258 0.000 1.117 26 S CA -0.597 57.536 58.200 -0.113 0.000 0.873 26 S CB 1.575 64.722 63.200 -0.089 0.000 1.108 26 S HN 0.174 nan 8.310 nan 0.000 0.477 27 Y N 0.705 120.643 120.300 -0.603 0.000 2.373 27 Y HA 0.640 5.192 4.550 0.003 0.000 0.336 27 Y C -1.180 174.512 175.900 -0.347 0.000 0.979 27 Y CA -0.225 57.553 58.100 -0.537 0.000 1.080 27 Y CB 2.072 39.984 38.460 -0.914 0.000 1.190 27 Y HN 0.841 nan 8.280 nan 0.000 0.446 28 T N 6.556 120.723 114.554 -0.645 0.000 2.812 28 T HA 0.317 4.668 4.350 0.003 0.000 0.282 28 T C -1.400 172.942 174.700 -0.597 0.000 0.990 28 T CA -0.722 61.100 62.100 -0.462 0.000 0.960 28 T CB 1.289 69.998 68.868 -0.264 0.000 0.948 28 T HN 0.702 nan 8.240 nan 0.000 0.438 29 E N 1.886 121.847 120.200 -0.398 0.000 2.248 29 E HA 0.592 4.944 4.350 0.003 0.000 0.267 29 E C -1.242 175.279 176.600 -0.131 0.000 0.877 29 E CA -0.617 55.608 56.400 -0.291 0.000 0.759 29 E CB 1.549 31.159 29.700 -0.150 0.000 1.182 29 E HN 0.550 nan 8.360 nan 0.000 0.418 30 S N 3.791 119.430 115.700 -0.102 0.000 2.526 30 S HA 0.410 4.882 4.470 0.003 0.000 0.293 30 S C 0.062 174.640 174.600 -0.037 0.000 1.092 30 S CA -0.648 57.516 58.200 -0.061 0.000 0.980 30 S CB 1.031 64.193 63.200 -0.064 0.000 1.048 30 S HN 0.663 nan 8.310 nan 0.000 0.483 31 M N 3.077 122.663 119.600 -0.023 0.000 2.347 31 M HA 0.590 5.071 4.480 0.003 0.000 0.302 31 M C 0.439 176.731 176.300 -0.013 0.000 1.051 31 M CA -0.573 54.719 55.300 -0.013 0.000 0.988 31 M CB 0.326 32.923 32.600 -0.005 0.000 1.475 31 M HN 0.503 nan 8.290 nan 0.000 0.530 32 A N 1.920 124.729 122.820 -0.017 0.000 2.511 32 A HA 0.544 4.866 4.320 0.003 0.000 0.242 32 A C 0.939 178.515 177.584 -0.012 0.000 1.069 32 A CA 0.186 52.214 52.037 -0.015 0.000 0.763 32 A CB -0.393 18.596 19.000 -0.018 0.000 1.001 32 A HN 0.622 nan 8.150 nan 0.000 0.498 33 G N 1.430 110.225 108.800 -0.009 0.000 2.224 33 G HA2 0.303 4.265 3.960 0.003 0.000 0.239 33 G HA3 0.303 4.265 3.960 0.003 0.000 0.239 33 G C 0.612 175.507 174.900 -0.007 0.000 1.240 33 G CA 0.357 45.453 45.100 -0.007 0.000 0.896 33 G HN 0.978 nan 8.290 nan 0.000 0.496 34 K N 0.381 120.778 120.400 -0.005 0.000 3.529 34 K HA -0.203 4.119 4.320 0.003 0.000 0.313 34 K C 0.941 177.538 176.600 -0.005 0.000 1.316 34 K CA 1.724 58.009 56.287 -0.004 0.000 0.988 34 K CB -1.043 31.454 32.500 -0.004 0.000 1.252 34 K HN 0.707 nan 8.250 nan 0.000 0.438 35 R N 0.966 121.461 120.500 -0.009 0.000 2.711 35 R HA 0.090 4.432 4.340 0.003 0.000 0.350 35 R C -1.001 175.287 176.300 -0.020 0.000 1.146 35 R CA -0.197 55.895 56.100 -0.014 0.000 1.190 35 R CB 0.585 30.873 30.300 -0.019 0.000 1.312 35 R HN 0.036 nan 8.270 nan 0.000 0.635 36 E N 2.357 122.548 120.200 -0.014 0.000 1.932 36 E HA 0.155 4.507 4.350 0.003 0.000 0.275 36 E C 0.111 176.698 176.600 -0.022 0.000 1.159 36 E CA 0.178 56.567 56.400 -0.018 0.000 0.905 36 E CB 0.517 30.211 29.700 -0.011 0.000 1.059 36 E HN 0.323 nan 8.360 nan 0.000 0.400 37 M N -0.919 118.658 119.600 -0.039 0.000 3.213 37 M HA 0.707 5.188 4.480 0.003 0.000 0.278 37 M C -1.335 174.911 176.300 -0.091 0.000 1.332 37 M CA -1.194 54.080 55.300 -0.044 0.000 0.810 37 M CB 1.485 34.066 32.600 -0.032 0.000 1.676 37 M HN 0.004 nan 8.290 nan 0.000 0.463 38 V N 1.089 120.941 119.914 -0.104 0.000 2.876 38 V HA 0.707 4.829 4.120 0.003 0.000 0.312 38 V C -1.094 174.895 176.094 -0.174 0.000 1.085 38 V CA -0.558 61.617 62.300 -0.208 0.000 0.945 38 V CB 2.420 34.125 31.823 -0.197 0.000 1.017 38 V HN 0.752 nan 8.190 nan 0.000 0.428 39 I N 4.842 125.258 120.570 -0.257 0.000 2.569 39 I HA 0.599 4.771 4.170 0.003 0.000 0.290 39 I C -0.694 175.293 176.117 -0.216 0.000 1.088 39 I CA -0.540 60.656 61.300 -0.173 0.000 1.047 39 I CB 2.044 39.950 38.000 -0.156 0.000 1.237 39 I HN 0.604 nan 8.210 nan 0.000 0.421 40 I N 1.064 121.556 120.570 -0.130 0.000 2.957 40 I HA 0.806 4.978 4.170 0.003 0.000 0.310 40 I C -0.682 175.311 176.117 -0.206 0.000 1.063 40 I CA -0.423 60.771 61.300 -0.176 0.000 1.033 40 I CB 2.503 40.418 38.000 -0.142 0.000 1.230 40 I HN 0.371 nan 8.210 nan 0.000 0.447 41 T N 2.376 116.737 114.554 -0.322 0.000 2.900 41 T HA 0.665 5.017 4.350 0.003 0.000 0.303 41 T C -1.203 173.243 174.700 -0.424 0.000 1.142 41 T CA -0.236 61.709 62.100 -0.257 0.000 1.007 41 T CB 1.357 70.142 68.868 -0.138 0.000 1.156 41 T HN 0.416 nan 8.240 nan 0.000 0.490 42 F N 0.885 120.879 119.950 0.073 0.000 2.594 42 F HA 0.554 5.083 4.527 0.003 0.000 0.335 42 F C 1.388 177.225 175.800 0.062 0.000 1.058 42 F CA -1.029 57.025 58.000 0.090 0.000 0.981 42 F CB 1.209 40.282 39.000 0.121 0.000 1.289 42 F HN 0.401 nan 8.300 nan 0.000 0.490 43 K N 0.361 120.925 120.400 0.274 0.000 2.209 43 K HA -0.118 4.203 4.320 0.003 0.000 0.204 43 K C 1.982 178.663 176.600 0.136 0.000 1.048 43 K CA 1.593 57.975 56.287 0.158 0.000 0.940 43 K CB -0.266 32.314 32.500 0.133 0.000 0.729 43 K HN 0.607 nan 8.250 nan 0.000 0.451 44 S N -1.677 114.126 115.700 0.172 0.000 2.447 44 S HA -0.008 4.464 4.470 0.003 0.000 0.233 44 S C 1.621 176.282 174.600 0.102 0.000 1.006 44 S CA 1.047 59.323 58.200 0.126 0.000 0.957 44 S CB -0.202 63.080 63.200 0.135 0.000 0.773 44 S HN 0.460 nan 8.310 nan 0.000 0.507 45 G N 0.278 109.144 108.800 0.110 0.000 2.218 45 G HA2 -0.173 3.788 3.960 0.003 0.000 0.216 45 G HA3 -0.173 3.788 3.960 0.003 0.000 0.216 45 G C -0.268 174.644 174.900 0.019 0.000 0.994 45 G CA -0.085 45.045 45.100 0.051 0.000 0.637 45 G HN 0.484 nan 8.290 nan 0.000 0.505 46 E N 1.561 121.805 120.200 0.074 0.000 2.376 46 E HA 0.409 4.760 4.350 0.003 0.000 0.266 46 E C -0.179 176.328 176.600 -0.155 0.000 1.009 46 E CA 0.625 56.983 56.400 -0.070 0.000 0.902 46 E CB 0.923 30.679 29.700 0.093 0.000 0.972 46 E HN 0.225 nan 8.360 nan 0.000 0.439 47 T N 4.011 118.250 114.554 -0.525 0.000 2.809 47 T HA 0.545 4.896 4.350 0.003 0.000 0.284 47 T C -0.570 173.655 174.700 -0.792 0.000 0.992 47 T CA -0.468 61.362 62.100 -0.448 0.000 0.957 47 T CB 0.210 68.915 68.868 -0.271 0.000 0.942 47 T HN 0.166 nan 8.240 nan 0.000 0.439 48 F N 1.715 121.643 119.950 -0.036 0.000 2.611 48 F HA 0.648 5.177 4.527 0.002 0.000 0.324 48 F C 0.250 176.030 175.800 -0.034 0.000 1.061 48 F CA -1.084 56.897 58.000 -0.032 0.000 0.954 48 F CB 1.940 40.938 39.000 -0.004 0.000 1.301 48 F HN 0.474 nan 8.300 nan 0.000 0.482 49 Q N -0.194 119.715 119.800 0.181 0.000 2.456 49 Q HA 0.832 5.173 4.340 0.003 0.000 0.283 49 Q C -2.177 173.892 176.000 0.115 0.000 1.084 49 Q CA -1.121 54.736 55.803 0.091 0.000 0.801 49 Q CB 2.511 31.280 28.738 0.052 0.000 1.434 49 Q HN 0.414 nan 8.270 nan 0.000 0.419 50 V N 1.578 121.533 119.914 0.068 0.000 2.417 50 V HA 0.273 4.394 4.120 0.003 0.000 0.291 50 V C -0.252 175.889 176.094 0.077 0.000 1.024 50 V CA -0.648 61.702 62.300 0.083 0.000 0.861 50 V CB 1.282 33.131 31.823 0.043 0.000 0.985 50 V HN 0.775 nan 8.190 nan 0.000 0.436 51 E N 2.381 122.659 120.200 0.130 0.000 2.383 51 E HA 0.249 4.601 4.350 0.003 0.000 0.264 51 E C -0.537 176.115 176.600 0.087 0.000 1.050 51 E CA -0.407 56.072 56.400 0.130 0.000 0.896 51 E CB 1.458 31.293 29.700 0.224 0.000 0.982 51 E HN 0.469 nan 8.360 nan 0.000 0.424 52 V N 4.754 124.714 119.914 0.077 0.000 2.585 52 V HA 0.036 4.157 4.120 0.003 0.000 0.296 52 V C -2.050 174.106 176.094 0.103 0.000 1.035 52 V CA -1.226 61.103 62.300 0.050 0.000 1.084 52 V CB 0.388 32.233 31.823 0.036 0.000 0.953 52 V HN 0.596 nan 8.190 nan 0.000 0.483 53 P HA 0.289 nan 4.420 nan 0.000 0.267 53 P C 0.240 177.646 177.300 0.178 0.000 1.209 53 P CA 0.581 63.706 63.100 0.040 0.000 0.763 53 P CB 0.688 32.353 31.700 -0.058 0.000 0.816 54 G N 0.818 109.835 108.800 0.361 0.000 3.135 54 G HA2 0.297 4.259 3.960 0.003 0.000 0.278 54 G HA3 0.297 4.259 3.960 0.003 0.000 0.278 54 G C 0.737 175.686 174.900 0.082 0.000 1.302 54 G CA -0.377 44.799 45.100 0.127 0.000 0.880 54 G HN 0.242 nan 8.290 nan 0.000 0.574 55 S N 0.488 116.177 115.700 -0.018 0.000 2.383 55 S HA -0.148 4.323 4.470 0.003 0.000 0.227 55 S C 2.392 176.926 174.600 -0.111 0.000 1.026 55 S CA 1.705 59.880 58.200 -0.040 0.000 0.981 55 S CB -0.265 62.908 63.200 -0.046 0.000 0.818 55 S HN 0.712 nan 8.310 nan 0.000 0.472 56 Q N 1.710 121.363 119.800 -0.244 0.000 2.389 56 Q HA -0.188 4.153 4.340 0.003 0.000 0.213 56 Q C -0.414 175.329 176.000 -0.429 0.000 0.989 56 Q CA 1.384 56.957 55.803 -0.383 0.000 0.891 56 Q CB -0.746 27.674 28.738 -0.530 0.000 0.923 56 Q HN 0.666 nan 8.270 nan 0.000 0.455 57 H N 0.867 119.888 119.070 -0.083 0.000 2.472 57 H HA 0.511 5.068 4.556 0.003 0.000 0.335 57 H C 0.345 175.658 175.328 -0.024 0.000 1.136 57 H CA -0.797 55.217 56.048 -0.055 0.000 1.264 57 H CB 1.280 31.022 29.762 -0.033 0.000 1.486 57 H HN 0.243 nan 8.280 nan 0.000 0.517 58 I N -1.326 119.320 120.570 0.127 0.000 2.934 58 I HA 0.265 4.436 4.170 0.003 0.000 0.315 58 I C 0.134 176.299 176.117 0.079 0.000 0.997 58 I CA -0.718 60.629 61.300 0.079 0.000 1.184 58 I CB 1.172 39.214 38.000 0.069 0.000 1.400 58 I HN 0.500 nan 8.210 nan 0.000 0.549 59 D N 1.257 121.689 120.400 0.053 0.000 2.182 59 D HA -0.183 4.459 4.640 0.003 0.000 0.201 59 D C 2.133 178.454 176.300 0.036 0.000 0.986 59 D CA 2.038 56.062 54.000 0.040 0.000 0.847 59 D CB -0.057 40.761 40.800 0.030 0.000 0.942 59 D HN 0.760 nan 8.370 nan 0.000 0.467 60 S N -0.256 115.470 115.700 0.043 0.000 2.515 60 S HA -0.117 4.354 4.470 0.003 0.000 0.231 60 S C 1.689 176.313 174.600 0.041 0.000 0.987 60 S CA 0.441 58.665 58.200 0.040 0.000 0.936 60 S CB -0.155 63.074 63.200 0.048 0.000 0.766 60 S HN 0.279 nan 8.310 nan 0.000 0.528 61 Q N 0.659 120.488 119.800 0.049 0.000 2.389 61 Q HA 0.127 4.468 4.340 0.003 0.000 0.204 61 Q C 2.079 178.063 176.000 -0.027 0.000 0.944 61 Q CA 0.264 56.089 55.803 0.037 0.000 0.908 61 Q CB -0.056 28.733 28.738 0.086 0.000 1.002 61 Q HN 0.432 nan 8.270 nan 0.000 0.493 62 K N 1.772 122.158 120.400 -0.023 0.000 2.020 62 K HA -0.221 4.100 4.320 0.003 0.000 0.212 62 K C 1.634 178.213 176.600 -0.035 0.000 1.050 62 K CA 1.620 57.881 56.287 -0.044 0.000 0.929 62 K CB 0.079 32.571 32.500 -0.014 0.000 0.714 62 K HN 0.155 nan 8.250 nan 0.000 0.443 63 K N -0.266 120.127 120.400 -0.012 0.000 2.103 63 K HA -0.043 4.278 4.320 0.003 0.000 0.204 63 K C 2.224 178.821 176.600 -0.004 0.000 1.052 63 K CA 1.022 57.306 56.287 -0.005 0.000 0.945 63 K CB -0.140 32.362 32.500 0.004 0.000 0.722 63 K HN 0.144 nan 8.250 nan 0.000 0.443 64 A N 1.808 124.628 122.820 -0.000 0.000 1.972 64 A HA -0.104 4.218 4.320 0.003 0.000 0.219 64 A C 2.138 179.721 177.584 -0.003 0.000 1.169 64 A CA 1.081 53.121 52.037 0.006 0.000 0.635 64 A CB -0.579 18.434 19.000 0.022 0.000 0.810 64 A HN 0.168 nan 8.150 nan 0.000 0.446 65 I N -0.389 120.164 120.570 -0.029 0.000 2.202 65 I HA -0.204 3.968 4.170 0.003 0.000 0.242 65 I C 2.419 178.524 176.117 -0.020 0.000 1.091 65 I CA 1.213 62.487 61.300 -0.044 0.000 1.368 65 I CB -0.354 37.569 38.000 -0.128 0.000 1.058 65 I HN 0.258 nan 8.210 nan 0.000 0.410 66 E N 0.650 120.839 120.200 -0.019 0.000 2.077 66 E HA -0.253 4.099 4.350 0.003 0.000 0.193 66 E C 2.140 178.747 176.600 0.011 0.000 0.989 66 E CA 1.090 57.489 56.400 -0.003 0.000 0.800 66 E CB -0.451 29.247 29.700 -0.003 0.000 0.746 66 E HN 0.442 nan 8.360 nan 0.000 0.452 67 R N 0.253 120.758 120.500 0.009 0.000 2.081 67 R HA -0.128 4.214 4.340 0.003 0.000 0.235 67 R C 2.339 178.651 176.300 0.021 0.000 1.131 67 R CA 1.642 57.751 56.100 0.014 0.000 0.960 67 R CB -0.222 30.084 30.300 0.011 0.000 0.856 67 R HN 0.074 nan 8.270 nan 0.000 0.436 68 M N 1.322 120.933 119.600 0.019 0.000 2.149 68 M HA -0.145 4.337 4.480 0.003 0.000 0.261 68 M C 1.639 177.967 176.300 0.046 0.000 1.064 68 M CA 1.831 57.146 55.300 0.025 0.000 1.102 68 M CB -0.022 32.590 32.600 0.019 0.000 1.369 68 M HN 0.032 nan 8.290 nan 0.000 0.408 69 K N -0.316 120.112 120.400 0.047 0.000 2.097 69 K HA -0.139 4.183 4.320 0.003 0.000 0.205 69 K C 1.553 178.212 176.600 0.098 0.000 1.050 69 K CA 1.446 57.779 56.287 0.076 0.000 0.938 69 K CB -0.277 32.256 32.500 0.054 0.000 0.718 69 K HN 0.376 nan 8.250 nan 0.000 0.442 70 D N 0.091 120.528 120.400 0.062 0.000 2.117 70 D HA -0.107 4.534 4.640 0.003 0.000 0.198 70 D C 1.830 178.159 176.300 0.048 0.000 0.982 70 D CA 1.268 55.298 54.000 0.050 0.000 0.828 70 D CB -0.427 40.391 40.800 0.030 0.000 0.967 70 D HN 0.076 nan 8.370 nan 0.000 0.464 71 T N 0.998 115.579 114.554 0.046 0.000 2.746 71 T HA -0.077 4.275 4.350 0.003 0.000 0.267 71 T C 2.141 176.880 174.700 0.064 0.000 1.039 71 T CA 0.649 62.775 62.100 0.042 0.000 1.142 71 T CB -0.254 68.634 68.868 0.033 0.000 0.866 71 T HN 0.126 nan 8.240 nan 0.000 0.444 72 L N 0.386 121.669 121.223 0.100 0.000 2.141 72 L HA 0.001 4.342 4.340 0.003 0.000 0.209 72 L C 2.805 179.776 176.870 0.169 0.000 1.094 72 L CA 1.107 56.040 54.840 0.155 0.000 0.763 72 L CB -0.488 41.684 42.059 0.188 0.000 0.908 72 L HN 0.159 nan 8.230 nan 0.000 0.437 73 R N 0.982 121.550 120.500 0.112 0.000 2.075 73 R HA -0.141 4.200 4.340 0.003 0.000 0.232 73 R C 2.300 178.541 176.300 -0.099 0.000 1.126 73 R CA 1.424 57.426 56.100 -0.164 0.000 0.963 73 R CB -0.194 30.022 30.300 -0.141 0.000 0.858 73 R HN 0.264 nan 8.270 nan 0.000 0.435 74 I N 0.314 120.866 120.570 -0.030 0.000 2.179 74 I HA -0.259 3.913 4.170 0.003 0.000 0.242 74 I C 2.131 178.234 176.117 -0.025 0.000 1.088 74 I CA 1.696 62.979 61.300 -0.030 0.000 1.357 74 I CB -0.529 37.465 38.000 -0.011 0.000 1.051 74 I HN 0.247 nan 8.210 nan 0.000 0.409 75 T N 0.138 114.701 114.554 0.015 0.000 2.684 75 T HA -0.271 4.080 4.350 0.003 0.000 0.267 75 T C 1.763 176.466 174.700 0.004 0.000 1.036 75 T CA 1.819 63.935 62.100 0.026 0.000 1.148 75 T CB -0.534 68.377 68.868 0.072 0.000 0.863 75 T HN 0.358 nan 8.240 nan 0.000 0.436 76 Y N 1.931 122.201 120.300 -0.050 0.000 2.089 76 Y HA -0.082 4.470 4.550 0.003 0.000 0.282 76 Y C 2.031 177.876 175.900 -0.092 0.000 1.139 76 Y CA 1.183 59.240 58.100 -0.072 0.000 1.123 76 Y CB -0.679 37.705 38.460 -0.127 0.000 0.980 76 Y HN 0.108 nan 8.280 nan 0.000 0.493 77 L N -0.181 120.855 121.223 -0.312 0.000 2.265 77 L HA -0.179 4.162 4.340 0.003 0.000 0.215 77 L C 2.066 178.780 176.870 -0.260 0.000 1.117 77 L CA 1.840 56.492 54.840 -0.314 0.000 0.782 77 L CB -0.816 41.166 42.059 -0.129 0.000 0.914 77 L HN 0.447 nan 8.230 nan 0.000 0.441 78 T N -5.008 109.431 114.554 -0.193 0.000 3.069 78 T HA 0.113 4.465 4.350 0.003 0.000 0.252 78 T C 0.596 175.218 174.700 -0.130 0.000 1.053 78 T CA -0.306 61.715 62.100 -0.131 0.000 0.964 78 T CB 0.069 68.891 68.868 -0.077 0.000 1.005 78 T HN 0.339 nan 8.240 nan 0.000 0.532 79 E N 1.092 121.181 120.200 -0.184 0.000 2.476 79 E HA -0.143 4.209 4.350 0.003 0.000 0.251 79 E C -0.830 175.739 176.600 -0.051 0.000 1.130 79 E CA 0.390 56.712 56.400 -0.130 0.000 0.736 79 E CB -2.259 27.370 29.700 -0.119 0.000 1.298 79 E HN 0.521 nan 8.360 nan 0.000 0.400 80 T N 1.132 115.666 114.554 -0.033 0.000 2.851 80 T HA 0.161 4.513 4.350 0.003 0.000 0.298 80 T C 0.436 175.155 174.700 0.031 0.000 0.977 80 T CA -0.284 61.815 62.100 -0.003 0.000 1.126 80 T CB 1.145 70.013 68.868 0.000 0.000 0.916 80 T HN 0.149 nan 8.240 nan 0.000 0.529 81 K N 4.040 124.458 120.400 0.030 0.000 2.379 81 K HA 0.233 4.555 4.320 0.003 0.000 0.284 81 K C -0.327 176.302 176.600 0.047 0.000 1.044 81 K CA -0.205 56.109 56.287 0.046 0.000 0.974 81 K CB 0.220 32.736 32.500 0.026 0.000 0.962 81 K HN 0.531 nan 8.250 nan 0.000 0.474 82 I N 3.822 124.436 120.570 0.072 0.000 2.428 82 I HA 0.031 4.202 4.170 0.003 0.000 0.296 82 I C 0.784 176.887 176.117 -0.024 0.000 0.985 82 I CA -0.412 60.913 61.300 0.042 0.000 1.260 82 I CB 1.594 39.655 38.000 0.101 0.000 1.389 82 I HN 0.835 nan 8.210 nan 0.000 0.484 83 D N 4.597 124.974 120.400 -0.038 0.000 2.278 83 D HA 0.105 4.747 4.640 0.003 0.000 0.228 83 D C 0.120 176.368 176.300 -0.086 0.000 1.020 83 D CA 1.457 55.425 54.000 -0.053 0.000 0.922 83 D CB 0.559 41.337 40.800 -0.038 0.000 1.051 83 D HN 0.417 nan 8.370 nan 0.000 0.452 84 K N -0.599 119.749 120.400 -0.088 0.000 2.480 84 K HA 0.572 4.894 4.320 0.003 0.000 0.258 84 K C -1.097 175.423 176.600 -0.132 0.000 0.990 84 K CA -0.791 55.433 56.287 -0.105 0.000 0.857 84 K CB 2.567 35.022 32.500 -0.075 0.000 1.384 84 K HN 0.002 nan 8.250 nan 0.000 0.446 85 L N 0.678 121.805 121.223 -0.161 0.000 2.370 85 L HA 0.533 4.875 4.340 0.003 0.000 0.266 85 L C -1.062 175.712 176.870 -0.159 0.000 1.002 85 L CA -1.106 53.597 54.840 -0.228 0.000 0.818 85 L CB 2.154 43.924 42.059 -0.482 0.000 1.325 85 L HN 0.704 nan 8.230 nan 0.000 0.418 86 c N 4.038 122.519 118.600 -0.198 0.000 2.293 86 c HA 0.749 5.321 4.570 0.003 0.000 0.323 86 c C -0.227 173.693 174.090 -0.283 0.000 1.240 86 c CA -0.474 55.740 56.329 -0.193 0.000 1.497 86 c CB 0.201 42.575 42.510 -0.227 0.000 2.171 86 c HN 0.561 nan 8.230 nan 0.000 0.465 87 V N 4.403 124.229 119.914 -0.146 0.000 2.680 87 V HA 0.693 4.814 4.120 0.003 0.000 0.309 87 V C -0.711 175.370 176.094 -0.022 0.000 1.052 87 V CA -0.754 61.488 62.300 -0.096 0.000 0.908 87 V CB 1.648 33.555 31.823 0.139 0.000 1.001 87 V HN 0.890 nan 8.190 nan 0.000 0.431 88 W N 4.737 126.089 121.300 0.088 0.000 2.481 88 W HA 0.283 4.944 4.660 0.001 0.000 0.320 88 W C 0.786 177.370 176.519 0.109 0.000 1.209 88 W CA -0.277 57.114 57.345 0.076 0.000 1.400 88 W CB 0.626 30.110 29.460 0.040 0.000 1.361 88 W HN 1.020 nan 8.180 nan 0.000 0.456 89 N N 1.500 120.388 118.700 0.313 0.000 2.485 89 N HA -0.174 4.567 4.740 0.003 0.000 0.199 89 N C 0.292 175.913 175.510 0.185 0.000 1.236 89 N CA 0.269 53.468 53.050 0.248 0.000 0.852 89 N CB -0.579 38.046 38.487 0.229 0.000 1.018 89 N HN 0.231 nan 8.380 nan 0.000 0.457 90 N N -0.055 118.756 118.700 0.184 0.000 2.320 90 N HA 0.085 4.827 4.740 0.003 0.000 0.237 90 N C -0.629 174.928 175.510 0.079 0.000 1.129 90 N CA -0.132 52.982 53.050 0.108 0.000 0.854 90 N CB 0.360 38.894 38.487 0.078 0.000 1.083 90 N HN -0.018 nan 8.380 nan 0.000 0.504 91 K N -0.399 120.063 120.400 0.102 0.000 2.512 91 K HA 0.471 4.793 4.320 0.003 0.000 0.263 91 K C -1.028 175.607 176.600 0.059 0.000 0.966 91 K CA -0.398 55.932 56.287 0.072 0.000 0.851 91 K CB 1.889 34.445 32.500 0.094 0.000 1.395 91 K HN -0.054 nan 8.250 nan 0.000 0.440 92 T N 2.934 117.506 114.554 0.029 0.000 2.864 92 T HA 0.411 4.763 4.350 0.003 0.000 0.299 92 T C -2.361 172.333 174.700 -0.010 0.000 1.011 92 T CA -1.216 60.885 62.100 0.002 0.000 0.975 92 T CB 1.461 70.326 68.868 -0.005 0.000 0.962 92 T HN 0.244 nan 8.240 nan 0.000 0.448 93 P HA 0.235 nan 4.420 nan 0.000 0.273 93 P C -0.057 177.245 177.300 0.004 0.000 1.250 93 P CA -0.679 62.382 63.100 -0.066 0.000 0.793 93 P CB 0.449 32.081 31.700 -0.113 0.000 1.011 94 N N -0.263 118.432 118.700 -0.008 0.000 2.447 94 N HA 0.087 4.829 4.740 0.003 0.000 0.263 94 N C 0.065 175.736 175.510 0.270 0.000 1.226 94 N CA 0.065 53.212 53.050 0.163 0.000 0.906 94 N CB 0.199 38.824 38.487 0.229 0.000 1.060 94 N HN 0.309 nan 8.380 nan 0.000 0.468 95 S N 2.903 118.779 115.700 0.294 0.000 2.548 95 S HA 0.229 4.701 4.470 0.003 0.000 0.277 95 S C 0.097 174.874 174.600 0.294 0.000 1.315 95 S CA -0.742 57.663 58.200 0.343 0.000 1.050 95 S CB 0.242 63.717 63.200 0.458 0.000 0.918 95 S HN 0.309 nan 8.310 nan 0.000 0.497 96 I N 4.478 125.154 120.570 0.178 0.000 2.441 96 I HA 0.261 4.433 4.170 0.003 0.000 0.287 96 I C 1.048 177.025 176.117 -0.233 0.000 1.049 96 I CA -0.195 61.078 61.300 -0.044 0.000 1.381 96 I CB 1.266 39.252 38.000 -0.023 0.000 1.409 96 I HN 0.865 nan 8.210 nan 0.000 0.523 97 A N 5.164 127.648 122.820 -0.561 0.000 2.026 97 A HA 0.752 5.074 4.320 0.003 0.000 0.201 97 A C 0.703 178.034 177.584 -0.421 0.000 1.318 97 A CA 0.619 52.143 52.037 -0.856 0.000 0.857 97 A CB 0.349 18.442 19.000 -1.513 0.000 0.939 97 A HN 0.746 nan 8.150 nan 0.000 0.476 98 A N -0.986 121.647 122.820 -0.310 0.000 2.612 98 A HA 0.683 5.005 4.320 0.003 0.000 0.293 98 A C -1.332 176.162 177.584 -0.150 0.000 1.075 98 A CA -0.209 51.717 52.037 -0.186 0.000 0.680 98 A CB 0.639 19.540 19.000 -0.166 0.000 1.279 98 A HN 0.755 nan 8.150 nan 0.000 0.411 99 I N 0.674 121.186 120.570 -0.096 0.000 2.865 99 I HA 0.775 4.947 4.170 0.003 0.000 0.302 99 I C -0.529 175.556 176.117 -0.053 0.000 1.140 99 I CA -0.356 60.898 61.300 -0.077 0.000 1.021 99 I CB 2.314 40.288 38.000 -0.043 0.000 1.233 99 I HN 1.034 nan 8.210 nan 0.000 0.427 100 S N 7.053 122.723 115.700 -0.049 0.000 2.541 100 S HA 0.740 5.212 4.470 0.003 0.000 0.280 100 S C -1.075 173.509 174.600 -0.025 0.000 1.112 100 S CA -0.833 57.346 58.200 -0.035 0.000 0.925 100 S CB 1.899 65.076 63.200 -0.039 0.000 1.067 100 S HN 0.656 nan 8.310 nan 0.000 0.479 101 M N 2.366 121.957 119.600 -0.015 0.000 2.591 101 M HA 0.612 5.093 4.480 0.003 0.000 0.306 101 M C -0.665 175.629 176.300 -0.009 0.000 1.190 101 M CA -0.586 54.709 55.300 -0.008 0.000 0.889 101 M CB 2.712 35.313 32.600 0.002 0.000 1.728 101 M HN 0.810 nan 8.290 nan 0.000 0.458 102 K N 1.433 121.828 120.400 -0.008 0.000 2.508 102 K HA 0.553 4.875 4.320 0.003 0.000 0.260 102 K C -1.173 175.424 176.600 -0.006 0.000 0.949 102 K CA -0.559 55.723 56.287 -0.009 0.000 0.834 102 K CB 1.542 34.034 32.500 -0.012 0.000 1.365 102 K HN 0.800 nan 8.250 nan 0.000 0.437 103 N N 0.000 118.696 118.700 -0.006 0.000 1.763 103 N HA 0.000 4.742 4.740 0.003 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.005 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