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 3g4s_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 1 S CB 0.000 63.116 63.200 -0.139 0.000 0.593 2 W N 3.476 124.774 121.300 -0.003 0.000 2.190 2 W HA 0.521 5.181 4.660 -0.000 0.000 0.330 2 W C -0.783 175.733 176.519 -0.005 0.000 1.299 2 W CA -0.185 57.160 57.345 -0.001 0.000 1.215 2 W CB -0.020 29.442 29.460 0.003 0.000 1.147 2 W HN 0.531 nan 8.180 nan 0.000 0.563 3 D N 1.888 122.432 120.400 0.239 0.000 2.193 3 D HA 0.182 4.822 4.640 0.000 0.000 0.249 3 D C 1.163 177.644 176.300 0.302 0.000 1.034 3 D CA -0.490 53.579 54.000 0.115 0.000 0.902 3 D CB 3.031 43.871 40.800 0.066 0.000 1.182 3 D HN 0.109 nan 8.370 nan 0.000 0.436 4 V N 1.802 121.829 119.914 0.189 0.000 2.231 4 V HA -0.109 4.011 4.120 0.000 0.000 0.240 4 V C 1.275 177.453 176.094 0.140 0.000 1.039 4 V CA 0.912 63.369 62.300 0.262 0.000 0.998 4 V CB -0.263 31.647 31.823 0.145 0.000 0.639 4 V HN 0.493 nan 8.190 nan 0.000 0.451 5 I N 0.740 121.327 120.570 0.029 0.000 2.471 5 I HA 0.085 4.255 4.170 0.000 0.000 0.286 5 I C 1.145 177.307 176.117 0.076 0.000 1.079 5 I CA 0.387 61.673 61.300 -0.023 0.000 1.398 5 I CB 0.582 38.477 38.000 -0.175 0.000 1.403 5 I HN 0.179 nan 8.210 nan 0.000 0.530 6 K N 4.501 124.990 120.400 0.147 0.000 2.157 6 K HA 0.179 4.499 4.320 0.000 0.000 0.207 6 K C -0.159 176.631 176.600 0.317 0.000 1.030 6 K CA 0.420 56.845 56.287 0.231 0.000 0.965 6 K CB 0.304 32.997 32.500 0.322 0.000 0.877 6 K HN 0.820 nan 8.250 nan 0.000 0.460 7 H N -1.899 117.279 119.070 0.181 0.000 3.064 7 H HA 0.378 4.934 4.556 0.000 0.000 0.352 7 H C -3.174 172.334 175.328 0.300 0.000 1.260 7 H CA -2.272 53.899 56.048 0.205 0.000 1.160 7 H CB 1.577 31.415 29.762 0.127 0.000 1.879 7 H HN -0.208 nan 8.280 nan 0.000 0.544 8 P HA 0.076 nan 4.420 nan 0.000 0.279 8 P C -0.777 176.460 177.300 -0.104 0.000 1.239 8 P CA -0.212 62.905 63.100 0.028 0.000 0.789 8 P CB 0.484 32.183 31.700 -0.002 0.000 0.933 9 H N 2.697 121.621 119.070 -0.242 0.000 2.846 9 H HA 0.236 4.792 4.556 -0.000 0.000 0.278 9 H C -0.764 174.479 175.328 -0.142 0.000 1.117 9 H CA -0.048 55.897 56.048 -0.173 0.000 1.406 9 H CB 0.508 30.175 29.762 -0.158 0.000 1.445 9 H HN 0.073 nan 8.280 nan 0.000 0.469 10 V N 7.131 126.957 119.914 -0.147 0.000 2.235 10 V HA 0.223 4.343 4.120 0.000 0.000 0.266 10 V C -0.176 175.848 176.094 -0.116 0.000 1.055 10 V CA -0.179 62.058 62.300 -0.106 0.000 0.844 10 V CB 0.716 32.493 31.823 -0.076 0.000 1.097 10 V HN 0.894 nan 8.190 nan 0.000 0.453 11 T N 0.922 115.427 114.554 -0.082 0.000 2.927 11 T HA 0.516 4.866 4.350 0.000 0.000 0.286 11 T C 0.810 175.481 174.700 -0.049 0.000 1.040 11 T CA -0.387 61.675 62.100 -0.064 0.000 1.010 11 T CB 1.748 70.600 68.868 -0.026 0.000 1.177 11 T HN 0.421 nan 8.240 nan 0.000 0.546 12 E N -0.048 120.123 120.200 -0.048 0.000 2.153 12 E HA -0.081 4.269 4.350 0.000 0.000 0.194 12 E C 1.884 178.436 176.600 -0.081 0.000 0.988 12 E CA 0.817 57.178 56.400 -0.064 0.000 0.811 12 E CB -0.010 29.656 29.700 -0.057 0.000 0.746 12 E HN 0.596 nan 8.360 nan 0.000 0.466 13 K N 0.272 120.640 120.400 -0.055 0.000 2.365 13 K HA 0.096 4.416 4.320 0.000 0.000 0.197 13 K C 1.698 178.256 176.600 -0.069 0.000 1.042 13 K CA 0.606 56.854 56.287 -0.065 0.000 0.987 13 K CB 0.158 32.637 32.500 -0.035 0.000 0.779 13 K HN 0.091 nan 8.250 nan 0.000 0.484 14 A N 0.449 123.242 122.820 -0.046 0.000 2.208 14 A HA 0.011 4.331 4.320 0.000 0.000 0.209 14 A C 1.704 179.229 177.584 -0.098 0.000 1.161 14 A CA 0.540 52.542 52.037 -0.058 0.000 0.782 14 A CB -0.041 18.948 19.000 -0.018 0.000 0.816 14 A HN 0.189 nan 8.150 nan 0.000 0.477 15 M N -0.860 118.673 119.600 -0.112 0.000 2.552 15 M HA 0.116 4.596 4.480 0.000 0.000 0.264 15 M C 1.066 177.249 176.300 -0.194 0.000 1.159 15 M CA 0.640 55.861 55.300 -0.132 0.000 1.176 15 M CB -1.340 31.185 32.600 -0.124 0.000 1.327 15 M HN 0.248 nan 8.290 nan 0.000 0.481 16 N N 1.386 119.940 118.700 -0.244 0.000 2.519 16 N HA -0.114 4.626 4.740 0.000 0.000 0.186 16 N C 0.560 175.932 175.510 -0.230 0.000 1.062 16 N CA 1.069 53.887 53.050 -0.386 0.000 0.910 16 N CB -0.042 38.258 38.487 -0.311 0.000 0.958 16 N HN 0.345 nan 8.380 nan 0.000 0.445 17 D N -1.167 119.158 120.400 -0.125 0.000 2.422 17 D HA 0.124 4.764 4.640 0.000 0.000 0.218 17 D C 1.740 178.019 176.300 -0.035 0.000 1.047 17 D CA 0.029 53.997 54.000 -0.053 0.000 0.885 17 D CB 0.318 41.083 40.800 -0.059 0.000 1.035 17 D HN 0.114 nan 8.370 nan 0.000 0.502 18 M N 0.384 119.945 119.600 -0.064 0.000 2.160 18 M HA -0.096 4.384 4.480 0.000 0.000 0.264 18 M C 0.729 177.030 176.300 0.003 0.000 1.073 18 M CA 1.452 56.721 55.300 -0.051 0.000 1.142 18 M CB 0.290 32.840 32.600 -0.082 0.000 1.358 18 M HN -0.176 nan 8.290 nan 0.000 0.422 19 D N 0.041 120.452 120.400 0.019 0.000 2.085 19 D HA -0.095 4.545 4.640 0.000 0.000 0.199 19 D C 1.923 178.406 176.300 0.306 0.000 0.981 19 D CA 1.587 55.668 54.000 0.135 0.000 0.834 19 D CB -0.638 40.244 40.800 0.137 0.000 0.992 19 D HN 0.423 nan 8.370 nan 0.000 0.457 20 F N 0.856 120.793 119.950 -0.022 0.000 2.098 20 F HA -0.063 4.464 4.527 0.000 0.000 0.294 20 F C 2.334 178.123 175.800 -0.017 0.000 1.107 20 F CA 0.604 58.594 58.000 -0.017 0.000 1.234 20 F CB 0.088 39.078 39.000 -0.016 0.000 1.002 20 F HN -0.136 nan 8.300 nan 0.000 0.472 21 Q N -0.235 119.679 119.800 0.190 0.000 2.282 21 Q HA 0.032 4.372 4.340 0.000 0.000 0.206 21 Q C -0.337 175.692 176.000 0.048 0.000 0.878 21 Q CA -0.140 55.718 55.803 0.092 0.000 0.944 21 Q CB 0.331 29.113 28.738 0.074 0.000 1.100 21 Q HN 0.259 nan 8.270 nan 0.000 0.509 22 N N 1.863 120.588 118.700 0.043 0.000 2.708 22 N HA -0.172 4.568 4.740 0.000 0.000 0.255 22 N C -1.685 173.824 175.510 -0.001 0.000 1.046 22 N CA 0.773 53.833 53.050 0.016 0.000 0.715 22 N CB -0.621 37.877 38.487 0.019 0.000 0.895 22 N HN 0.144 nan 8.380 nan 0.000 0.545 23 K N 0.844 121.231 120.400 -0.021 0.000 2.397 23 K HA 0.499 4.819 4.320 0.000 0.000 0.253 23 K C -0.552 175.989 176.600 -0.099 0.000 0.932 23 K CA -0.704 55.559 56.287 -0.041 0.000 0.795 23 K CB 1.580 34.060 32.500 -0.033 0.000 1.159 23 K HN 0.094 nan 8.250 nan 0.000 0.424 24 L N 3.034 124.180 121.223 -0.128 0.000 2.296 24 L HA 0.345 4.685 4.340 0.000 0.000 0.286 24 L C -0.295 176.338 176.870 -0.395 0.000 1.023 24 L CA -0.612 54.046 54.840 -0.303 0.000 0.812 24 L CB 1.531 43.394 42.059 -0.328 0.000 1.223 24 L HN 0.453 nan 8.230 nan 0.000 0.421 25 Q N 3.152 122.659 119.800 -0.488 0.000 2.271 25 Q HA 0.576 4.916 4.340 0.000 0.000 0.258 25 Q C -1.435 174.227 176.000 -0.562 0.000 0.936 25 Q CA -0.304 55.275 55.803 -0.374 0.000 0.909 25 Q CB 1.979 30.599 28.738 -0.198 0.000 1.253 25 Q HN 0.378 nan 8.270 nan 0.000 0.440 26 F N 0.167 120.089 119.950 -0.047 0.000 2.593 26 F HA 0.657 5.184 4.527 -0.000 0.000 0.320 26 F C -0.216 175.530 175.800 -0.089 0.000 1.060 26 F CA -1.186 56.780 58.000 -0.056 0.000 0.940 26 F CB 1.699 40.692 39.000 -0.011 0.000 1.268 26 F HN 0.469 nan 8.300 nan 0.000 0.475 27 A N 2.350 125.208 122.820 0.062 0.000 2.394 27 A HA 0.663 4.983 4.320 0.000 0.000 0.333 27 A C -0.513 177.119 177.584 0.080 0.000 1.397 27 A CA -0.576 51.465 52.037 0.007 0.000 0.884 27 A CB -0.058 18.882 19.000 -0.099 0.000 1.147 27 A HN 0.706 nan 8.150 nan 0.000 0.505 28 V N -0.026 119.942 119.914 0.091 0.000 3.369 28 V HA 0.579 4.699 4.120 0.000 0.000 0.309 28 V C 0.057 176.188 176.094 0.063 0.000 1.069 28 V CA -0.822 61.533 62.300 0.091 0.000 1.042 28 V CB 1.087 32.960 31.823 0.082 0.000 1.192 28 V HN 0.658 nan 8.190 nan 0.000 0.447 29 D N 1.187 121.620 120.400 0.055 0.000 2.348 29 D HA 0.134 4.774 4.640 0.000 0.000 0.253 29 D C 1.165 177.370 176.300 -0.159 0.000 1.161 29 D CA 0.209 54.178 54.000 -0.052 0.000 0.876 29 D CB 0.956 41.721 40.800 -0.059 0.000 1.160 29 D HN 0.765 nan 8.370 nan 0.000 0.459 30 D N 3.398 123.698 120.400 -0.165 0.000 2.357 30 D HA -0.218 4.422 4.640 0.000 0.000 0.216 30 D C 0.960 177.122 176.300 -0.230 0.000 0.973 30 D CA 0.608 54.512 54.000 -0.160 0.000 0.912 30 D CB 0.042 40.773 40.800 -0.115 0.000 0.900 30 D HN 0.439 nan 8.370 nan 0.000 0.501 31 R N 0.165 120.403 120.500 -0.437 0.000 2.317 31 R HA 0.303 4.643 4.340 0.000 0.000 0.208 31 R C 0.619 176.708 176.300 -0.352 0.000 0.914 31 R CA -0.037 55.768 56.100 -0.492 0.000 1.060 31 R CB 0.607 30.396 30.300 -0.853 0.000 1.015 31 R HN 0.082 nan 8.270 nan 0.000 0.498 32 A N 1.233 123.916 122.820 -0.230 0.000 2.309 32 A HA 0.401 4.721 4.320 0.000 0.000 0.298 32 A C 0.309 177.924 177.584 0.052 0.000 1.165 32 A CA -0.502 51.571 52.037 0.059 0.000 0.821 32 A CB 0.752 19.848 19.000 0.160 0.000 1.102 32 A HN 0.245 nan 8.150 nan 0.000 0.500 33 S N 1.752 117.507 115.700 0.092 0.000 2.693 33 S HA 0.350 4.820 4.470 0.000 0.000 0.276 33 S C 0.750 175.384 174.600 0.057 0.000 1.192 33 S CA -0.481 57.754 58.200 0.059 0.000 0.994 33 S CB 1.029 64.265 63.200 0.060 0.000 1.012 33 S HN 0.638 nan 8.310 nan 0.000 0.550 34 K N 0.563 120.988 120.400 0.041 0.000 2.152 34 K HA -0.057 4.263 4.320 0.000 0.000 0.206 34 K C 2.037 178.662 176.600 0.042 0.000 1.048 34 K CA 1.386 57.697 56.287 0.039 0.000 0.933 34 K CB -0.756 31.762 32.500 0.029 0.000 0.721 34 K HN 0.824 nan 8.250 nan 0.000 0.447 35 G N 0.704 109.528 108.800 0.041 0.000 2.464 35 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 35 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 35 G C 1.105 176.030 174.900 0.041 0.000 1.138 35 G CA 0.237 45.359 45.100 0.037 0.000 0.793 35 G HN 0.286 nan 8.290 nan 0.000 0.539 36 E N -0.155 120.080 120.200 0.059 0.000 2.170 36 E HA 0.024 4.374 4.350 0.000 0.000 0.191 36 E C 2.569 179.206 176.600 0.062 0.000 0.981 36 E CA 0.182 56.623 56.400 0.069 0.000 0.830 36 E CB 0.224 30.004 29.700 0.134 0.000 0.775 36 E HN 0.287 nan 8.360 nan 0.000 0.470 37 V N 1.346 121.299 119.914 0.064 0.000 2.453 37 V HA -0.190 3.930 4.120 0.000 0.000 0.247 37 V C 2.291 178.404 176.094 0.033 0.000 1.048 37 V CA 1.636 63.965 62.300 0.049 0.000 1.049 37 V CB -0.570 31.290 31.823 0.062 0.000 0.672 37 V HN 0.268 nan 8.190 nan 0.000 0.457 38 A N 0.454 123.299 122.820 0.040 0.000 1.851 38 A HA -0.272 4.048 4.320 0.000 0.000 0.216 38 A C 2.021 179.621 177.584 0.027 0.000 1.195 38 A CA 2.184 54.245 52.037 0.040 0.000 0.622 38 A CB -0.803 18.219 19.000 0.037 0.000 0.831 38 A HN 0.514 nan 8.150 nan 0.000 0.444 39 D N 0.036 120.445 120.400 0.016 0.000 2.123 39 D HA -0.090 4.550 4.640 0.000 0.000 0.196 39 D C 2.193 178.483 176.300 -0.015 0.000 0.992 39 D CA 1.583 55.583 54.000 0.001 0.000 0.833 39 D CB -0.506 40.290 40.800 -0.006 0.000 0.954 39 D HN 0.444 nan 8.370 nan 0.000 0.455 40 A N 0.615 123.421 122.820 -0.025 0.000 1.902 40 A HA -0.129 4.191 4.320 0.000 0.000 0.217 40 A C 2.528 180.069 177.584 -0.072 0.000 1.181 40 A CA 1.196 53.198 52.037 -0.059 0.000 0.623 40 A CB -0.646 18.319 19.000 -0.059 0.000 0.818 40 A HN 0.163 nan 8.150 nan 0.000 0.443 41 V N 0.066 119.959 119.914 -0.036 0.000 2.427 41 V HA -0.230 3.890 4.120 0.000 0.000 0.248 41 V C 2.323 178.492 176.094 0.125 0.000 1.051 41 V CA 2.131 64.454 62.300 0.038 0.000 1.048 41 V CB -0.822 31.049 31.823 0.081 0.000 0.666 41 V HN 0.631 nan 8.190 nan 0.000 0.456 42 E N 0.143 120.382 120.200 0.064 0.000 2.072 42 E HA -0.191 4.159 4.350 0.000 0.000 0.190 42 E C 1.979 178.589 176.600 0.015 0.000 0.982 42 E CA 1.103 57.539 56.400 0.060 0.000 0.803 42 E CB -0.107 29.616 29.700 0.038 0.000 0.755 42 E HN 0.654 nan 8.360 nan 0.000 0.453 43 E N 0.192 120.374 120.200 -0.030 0.000 2.511 43 E HA -0.071 4.279 4.350 0.000 0.000 0.196 43 E C 1.604 178.126 176.600 -0.129 0.000 1.066 43 E CA 0.212 56.572 56.400 -0.066 0.000 0.871 43 E CB 0.305 29.964 29.700 -0.067 0.000 0.863 43 E HN 0.121 nan 8.360 nan 0.000 0.520 44 Q N -1.555 118.125 119.800 -0.200 0.000 2.342 44 Q HA 0.082 4.422 4.340 0.000 0.000 0.261 44 Q C 0.459 176.084 176.000 -0.625 0.000 0.841 44 Q CA 0.495 56.029 55.803 -0.450 0.000 0.969 44 Q CB 0.773 29.123 28.738 -0.647 0.000 1.136 44 Q HN 0.411 nan 8.270 nan 0.000 0.528 45 Y N -0.342 119.960 120.300 0.003 0.000 2.527 45 Y HA 0.174 4.724 4.550 0.000 0.000 0.247 45 Y C -0.036 175.881 175.900 0.027 0.000 1.138 45 Y CA -0.401 57.718 58.100 0.030 0.000 1.228 45 Y CB 1.058 39.558 38.460 0.066 0.000 1.252 45 Y HN -0.041 nan 8.280 nan 0.000 0.531 46 D N 1.622 122.089 120.400 0.112 0.000 2.699 46 D HA -0.133 4.507 4.640 0.000 0.000 0.239 46 D C -0.459 175.896 176.300 0.092 0.000 1.136 46 D CA 0.880 54.926 54.000 0.076 0.000 0.668 46 D CB -0.900 39.932 40.800 0.054 0.000 1.060 46 D HN 0.231 nan 8.370 nan 0.000 0.429 47 V N -3.114 116.867 119.914 0.111 0.000 3.229 47 V HA 0.890 5.010 4.120 0.000 0.000 0.310 47 V C 0.567 176.703 176.094 0.071 0.000 1.206 47 V CA -0.421 61.936 62.300 0.095 0.000 1.051 47 V CB 2.213 34.106 31.823 0.118 0.000 1.183 47 V HN 0.073 nan 8.190 nan 0.000 0.466 48 T N 0.938 115.528 114.554 0.059 0.000 2.892 48 T HA 0.552 4.902 4.350 0.000 0.000 0.311 48 T C -0.540 174.189 174.700 0.048 0.000 1.033 48 T CA -0.259 61.869 62.100 0.047 0.000 0.991 48 T CB 1.011 69.900 68.868 0.035 0.000 0.981 48 T HN 0.646 nan 8.240 nan 0.000 0.457 49 V N 3.882 123.827 119.914 0.052 0.000 2.461 49 V HA 0.239 4.359 4.120 0.000 0.000 0.275 49 V C 0.996 177.114 176.094 0.040 0.000 1.047 49 V CA -0.248 62.083 62.300 0.053 0.000 0.955 49 V CB 1.348 33.209 31.823 0.064 0.000 0.988 49 V HN 0.819 nan 8.190 nan 0.000 0.471 50 E N 2.589 122.811 120.200 0.036 0.000 2.206 50 E HA 0.115 4.465 4.350 0.000 0.000 0.195 50 E C 0.492 177.108 176.600 0.027 0.000 0.935 50 E CA 0.387 56.803 56.400 0.028 0.000 0.875 50 E CB 0.771 30.485 29.700 0.023 0.000 0.841 50 E HN 0.751 nan 8.360 nan 0.000 0.477 51 Q N 0.128 119.946 119.800 0.030 0.000 2.379 51 Q HA 0.463 4.803 4.340 0.000 0.000 0.278 51 Q C -1.787 174.233 176.000 0.034 0.000 1.068 51 Q CA -0.544 55.275 55.803 0.027 0.000 0.816 51 Q CB 2.704 31.454 28.738 0.021 0.000 1.387 51 Q HN -0.156 nan 8.270 nan 0.000 0.413 52 V N 2.676 122.610 119.914 0.033 0.000 2.623 52 V HA 0.479 4.599 4.120 0.000 0.000 0.304 52 V C -1.070 175.039 176.094 0.026 0.000 1.054 52 V CA -0.762 61.561 62.300 0.039 0.000 0.882 52 V CB 1.895 33.746 31.823 0.047 0.000 1.002 52 V HN 0.806 nan 8.190 nan 0.000 0.424 53 N N 2.247 120.958 118.700 0.019 0.000 2.399 53 N HA 0.662 5.402 4.740 0.000 0.000 0.280 53 N C -0.433 175.077 175.510 0.000 0.000 1.008 53 N CA -0.553 52.501 53.050 0.007 0.000 0.894 53 N CB 2.338 40.824 38.487 -0.001 0.000 1.273 53 N HN 0.817 nan 8.380 nan 0.000 0.486 54 T N -0.699 113.854 114.554 -0.001 0.000 2.945 54 T HA 0.463 4.813 4.350 0.000 0.000 0.286 54 T C -0.501 174.188 174.700 -0.018 0.000 1.025 54 T CA -0.743 61.353 62.100 -0.008 0.000 1.039 54 T CB 2.304 71.172 68.868 0.001 0.000 1.068 54 T HN 0.469 nan 8.240 nan 0.000 0.497 55 Q N 0.664 120.447 119.800 -0.028 0.000 2.353 55 Q HA 0.262 4.602 4.340 0.000 0.000 0.275 55 Q C -1.715 174.266 176.000 -0.032 0.000 1.029 55 Q CA -0.713 55.071 55.803 -0.032 0.000 0.848 55 Q CB 1.801 30.511 28.738 -0.046 0.000 1.390 55 Q HN 0.734 nan 8.270 nan 0.000 0.401 56 N N 2.834 121.519 118.700 -0.025 0.000 2.558 56 N HA 0.175 4.915 4.740 0.000 0.000 0.233 56 N C -0.830 174.670 175.510 -0.017 0.000 1.038 56 N CA 0.116 53.154 53.050 -0.021 0.000 0.934 56 N CB 1.246 39.720 38.487 -0.021 0.000 1.175 56 N HN 0.594 nan 8.380 nan 0.000 0.512 57 T N 1.448 115.993 114.554 -0.015 0.000 2.788 57 T HA -0.007 4.343 4.350 0.000 0.000 0.333 57 T C 1.737 176.441 174.700 0.007 0.000 1.090 57 T CA -0.064 62.034 62.100 -0.003 0.000 1.094 57 T CB 0.800 69.676 68.868 0.014 0.000 0.999 57 T HN 0.260 nan 8.240 nan 0.000 0.549 58 M N 1.497 121.105 119.600 0.014 0.000 2.654 58 M HA 0.094 4.574 4.480 0.000 0.000 0.217 58 M C -0.008 176.305 176.300 0.021 0.000 1.183 58 M CA 0.534 55.842 55.300 0.014 0.000 0.991 58 M CB -1.305 31.303 32.600 0.013 0.000 1.749 58 M HN 0.557 nan 8.290 nan 0.000 0.475 59 D N -0.997 119.420 120.400 0.030 0.000 2.469 59 D HA 0.313 4.953 4.640 0.000 0.000 0.213 59 D C 1.411 177.728 176.300 0.029 0.000 1.135 59 D CA 0.630 54.652 54.000 0.037 0.000 0.834 59 D CB 0.745 41.584 40.800 0.065 0.000 1.009 59 D HN 0.446 nan 8.370 nan 0.000 0.507 60 G N 0.712 109.522 108.800 0.017 0.000 2.234 60 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 60 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 60 G C 0.272 175.174 174.900 0.004 0.000 0.987 60 G CA 0.083 45.185 45.100 0.005 0.000 0.625 60 G HN 0.380 nan 8.290 nan 0.000 0.532 61 E N 0.187 120.402 120.200 0.025 0.000 2.314 61 E HA 0.546 4.896 4.350 0.000 0.000 0.262 61 E C 0.020 176.630 176.600 0.016 0.000 1.093 61 E CA -0.599 55.822 56.400 0.035 0.000 0.908 61 E CB 1.082 30.837 29.700 0.091 0.000 1.091 61 E HN 0.228 nan 8.360 nan 0.000 0.425 62 K N 1.682 122.088 120.400 0.010 0.000 2.235 62 K HA 0.178 4.498 4.320 0.000 0.000 0.266 62 K C -0.932 175.663 176.600 -0.008 0.000 0.980 62 K CA -0.530 55.753 56.287 -0.007 0.000 0.849 62 K CB 1.005 33.496 32.500 -0.016 0.000 1.098 62 K HN 0.238 nan 8.250 nan 0.000 0.445 63 K N 2.823 123.195 120.400 -0.047 0.000 2.234 63 K HA 0.377 4.697 4.320 0.000 0.000 0.277 63 K C -1.373 175.192 176.600 -0.059 0.000 1.038 63 K CA -0.426 55.798 56.287 -0.104 0.000 0.888 63 K CB 1.326 33.689 32.500 -0.227 0.000 1.091 63 K HN 0.630 nan 8.250 nan 0.000 0.467 64 A N 4.011 126.825 122.820 -0.010 0.000 2.287 64 A HA 0.426 4.746 4.320 0.000 0.000 0.317 64 A C -0.960 176.644 177.584 0.033 0.000 1.220 64 A CA -0.758 51.301 52.037 0.038 0.000 0.835 64 A CB 1.149 20.213 19.000 0.106 0.000 1.180 64 A HN 0.489 nan 8.150 nan 0.000 0.500 65 V N 3.888 123.805 119.914 0.005 0.000 2.318 65 V HA 0.269 4.389 4.120 0.000 0.000 0.271 65 V C -0.131 175.978 176.094 0.026 0.000 1.030 65 V CA -0.443 61.849 62.300 -0.014 0.000 0.844 65 V CB 0.928 32.730 31.823 -0.035 0.000 1.015 65 V HN 0.580 nan 8.190 nan 0.000 0.460 66 V N 6.107 126.053 119.914 0.052 0.000 2.350 66 V HA 0.417 4.537 4.120 0.000 0.000 0.276 66 V C 0.441 176.562 176.094 0.045 0.000 1.028 66 V CA -0.558 61.792 62.300 0.084 0.000 0.860 66 V CB 1.451 33.390 31.823 0.193 0.000 0.990 66 V HN 0.830 nan 8.190 nan 0.000 0.453 67 R N 5.062 125.585 120.500 0.038 0.000 2.254 67 R HA 0.597 4.937 4.340 0.000 0.000 0.318 67 R C -0.743 175.578 176.300 0.035 0.000 1.031 67 R CA -0.487 55.629 56.100 0.026 0.000 0.905 67 R CB 0.740 31.053 30.300 0.021 0.000 1.050 67 R HN 0.657 nan 8.270 nan 0.000 0.456 68 L N 1.853 123.093 121.223 0.029 0.000 2.472 68 L HA 0.414 4.754 4.340 0.000 0.000 0.256 68 L C 0.631 177.517 176.870 0.026 0.000 1.111 68 L CA -0.836 54.023 54.840 0.033 0.000 0.800 68 L CB 1.419 43.496 42.059 0.029 0.000 1.286 68 L HN 0.713 nan 8.230 nan 0.000 0.479 69 S N -1.702 114.014 115.700 0.027 0.000 2.693 69 S HA 0.226 4.696 4.470 0.000 0.000 0.276 69 S C 0.591 175.202 174.600 0.019 0.000 1.192 69 S CA -0.770 57.443 58.200 0.022 0.000 0.994 69 S CB 1.427 64.640 63.200 0.022 0.000 1.012 69 S HN 0.622 nan 8.310 nan 0.000 0.550 70 E N 0.599 120.808 120.200 0.015 0.000 2.209 70 E HA -0.175 4.175 4.350 0.000 0.000 0.196 70 E C 0.916 177.524 176.600 0.014 0.000 0.993 70 E CA 1.420 57.827 56.400 0.013 0.000 0.819 70 E CB -0.205 29.501 29.700 0.009 0.000 0.745 70 E HN 0.639 nan 8.360 nan 0.000 0.477 71 D N 0.997 121.407 120.400 0.016 0.000 2.264 71 D HA -0.066 4.574 4.640 0.000 0.000 0.208 71 D C 0.187 176.499 176.300 0.020 0.000 0.966 71 D CA 0.916 54.926 54.000 0.017 0.000 0.864 71 D CB -0.050 40.761 40.800 0.018 0.000 0.933 71 D HN 0.187 nan 8.370 nan 0.000 0.499 72 D N 0.724 121.137 120.400 0.023 0.000 2.252 72 D HA 0.296 4.936 4.640 0.000 0.000 0.245 72 D C -0.818 175.493 176.300 0.018 0.000 1.009 72 D CA -0.401 53.614 54.000 0.025 0.000 0.870 72 D CB 2.190 43.011 40.800 0.034 0.000 1.251 72 D HN -0.189 nan 8.370 nan 0.000 0.460 73 D N -0.282 120.127 120.400 0.015 0.000 2.391 73 D HA 0.430 5.070 4.640 0.000 0.000 0.245 73 D C 0.560 176.858 176.300 -0.004 0.000 1.069 73 D CA -0.690 53.315 54.000 0.008 0.000 0.831 73 D CB 1.913 42.719 40.800 0.010 0.000 1.204 73 D HN 0.291 nan 8.370 nan 0.000 0.503 74 A N 3.356 126.168 122.820 -0.014 0.000 1.902 74 A HA -0.215 4.105 4.320 0.000 0.000 0.217 74 A C 1.764 179.319 177.584 -0.048 0.000 1.181 74 A CA 1.482 53.494 52.037 -0.042 0.000 0.623 74 A CB -0.460 18.512 19.000 -0.047 0.000 0.818 74 A HN 0.740 nan 8.150 nan 0.000 0.443 75 Q N -0.571 119.214 119.800 -0.025 0.000 2.170 75 Q HA -0.163 4.177 4.340 0.000 0.000 0.203 75 Q C 1.781 177.771 176.000 -0.017 0.000 0.976 75 Q CA 1.485 57.275 55.803 -0.021 0.000 0.858 75 Q CB -0.143 28.594 28.738 -0.002 0.000 0.907 75 Q HN 0.744 nan 8.270 nan 0.000 0.433 76 E N -0.176 120.019 120.200 -0.009 0.000 2.285 76 E HA -0.081 4.269 4.350 0.000 0.000 0.194 76 E C 1.848 178.449 176.600 0.001 0.000 0.997 76 E CA 0.632 57.033 56.400 0.001 0.000 0.845 76 E CB 0.362 30.068 29.700 0.010 0.000 0.782 76 E HN 0.159 nan 8.360 nan 0.000 0.491 77 V N 0.952 120.853 119.914 -0.022 0.000 2.446 77 V HA -0.082 4.038 4.120 0.000 0.000 0.244 77 V C 2.188 178.246 176.094 -0.059 0.000 1.039 77 V CA 1.494 63.771 62.300 -0.039 0.000 1.045 77 V CB -0.280 31.483 31.823 -0.100 0.000 0.681 77 V HN 0.219 nan 8.190 nan 0.000 0.459 78 A N 0.839 123.612 122.820 -0.077 0.000 2.216 78 A HA -0.096 4.224 4.320 0.000 0.000 0.214 78 A C 2.401 179.972 177.584 -0.020 0.000 1.160 78 A CA 1.513 53.509 52.037 -0.069 0.000 0.725 78 A CB -0.463 18.483 19.000 -0.090 0.000 0.784 78 A HN 0.669 nan 8.150 nan 0.000 0.472 79 S N 1.250 116.948 115.700 -0.003 0.000 2.348 79 S HA -0.197 4.273 4.470 0.000 0.000 0.219 79 S C 2.060 176.679 174.600 0.031 0.000 1.033 79 S CA 0.822 59.029 58.200 0.012 0.000 0.974 79 S CB -0.593 62.615 63.200 0.012 0.000 0.868 79 S HN 0.768 nan 8.310 nan 0.000 0.459 80 R N 2.241 122.770 120.500 0.048 0.000 2.120 80 R HA 0.094 4.434 4.340 0.000 0.000 0.234 80 R C 1.496 177.846 176.300 0.082 0.000 1.123 80 R CA 1.116 57.257 56.100 0.067 0.000 0.975 80 R CB -1.142 29.210 30.300 0.086 0.000 0.866 80 R HN 0.661 nan 8.270 nan 0.000 0.446 81 I N 0.000 120.630 120.570 0.101 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.373 61.300 0.121 0.000 0.000 81 I CB 0.000 38.124 38.000 0.207 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000