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 3i8h_1_M DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.002 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 3.718 124.287 120.570 -0.002 0.000 2.301 4 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 4 I C -0.137 175.979 176.117 -0.002 0.000 1.046 4 I CA -0.356 60.943 61.300 -0.002 0.000 1.282 4 I CB 0.879 38.877 38.000 -0.003 0.000 1.409 4 I HN 0.179 nan 8.210 nan 0.000 0.484 5 R N 7.278 127.777 120.500 -0.003 0.000 2.778 5 R HA 0.833 5.173 4.340 -0.000 0.000 0.277 5 R C -1.505 174.793 176.300 -0.004 0.000 0.977 5 R CA -0.729 55.369 56.100 -0.003 0.000 0.950 5 R CB 1.820 32.119 30.300 -0.002 0.000 1.165 5 R HN 0.650 nan 8.270 nan 0.000 0.474 6 I N -0.502 120.065 120.570 -0.004 0.000 2.611 6 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 6 I C -1.370 174.743 176.117 -0.006 0.000 1.184 6 I CA -0.762 60.535 61.300 -0.006 0.000 1.054 6 I CB 1.990 39.986 38.000 -0.007 0.000 1.257 6 I HN 0.428 nan 8.210 nan 0.000 0.435 7 K N 6.148 126.544 120.400 -0.007 0.000 2.156 7 K HA 0.763 5.083 4.320 -0.000 0.000 0.271 7 K C -1.096 175.497 176.600 -0.011 0.000 0.995 7 K CA -0.622 55.661 56.287 -0.006 0.000 0.890 7 K CB 1.990 34.486 32.500 -0.006 0.000 1.073 7 K HN 0.579 nan 8.250 nan 0.000 0.454 8 L N 4.035 125.253 121.223 -0.008 0.000 2.316 8 L HA 0.449 4.789 4.340 -0.000 0.000 0.280 8 L C -0.358 176.503 176.870 -0.014 0.000 1.006 8 L CA -0.597 54.235 54.840 -0.015 0.000 0.836 8 L CB 1.239 43.291 42.059 -0.011 0.000 1.221 8 L HN 0.456 nan 8.230 nan 0.000 0.418 9 R N 2.148 122.624 120.500 -0.040 0.000 2.534 9 R HA 0.838 5.178 4.340 -0.000 0.000 0.301 9 R C -0.192 176.026 176.300 -0.137 0.000 0.961 9 R CA -0.624 55.438 56.100 -0.063 0.000 0.871 9 R CB 2.405 32.659 30.300 -0.076 0.000 1.170 9 R HN 0.730 nan 8.270 nan 0.000 0.446 10 G N 0.664 109.383 108.800 -0.135 0.000 2.645 10 G HA2 0.341 4.301 3.960 -0.000 0.000 0.292 10 G HA3 0.341 4.301 3.960 -0.000 0.000 0.292 10 G C -0.511 174.297 174.900 -0.153 0.000 1.415 10 G CA -0.659 44.288 45.100 -0.255 0.000 0.785 10 G HN 0.476 nan 8.290 nan 0.000 0.483 11 F N -0.777 119.253 119.950 0.132 0.000 2.374 11 F HA 0.230 4.757 4.527 -0.000 0.000 0.291 11 F C 1.053 177.002 175.800 0.249 0.000 1.084 11 F CA 0.100 58.186 58.000 0.143 0.000 1.413 11 F CB 0.757 39.811 39.000 0.090 0.000 1.099 11 F HN 0.249 nan 8.300 nan 0.000 0.534 12 D N 0.323 120.941 120.400 0.364 0.000 2.428 12 D HA 0.001 4.641 4.640 -0.000 0.000 0.221 12 D C 1.364 177.780 176.300 0.193 0.000 1.123 12 D CA -0.174 54.000 54.000 0.290 0.000 0.869 12 D CB 0.199 41.104 40.800 0.175 0.000 1.032 12 D HN 0.261 nan 8.370 nan 0.000 0.506 13 H N 4.205 123.249 119.070 -0.042 0.000 2.352 13 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 13 H C 1.467 176.704 175.328 -0.151 0.000 1.097 13 H CA 1.685 57.536 56.048 -0.328 0.000 1.311 13 H CB -0.150 29.091 29.762 -0.868 0.000 1.377 13 H HN 0.431 nan 8.280 nan 0.000 0.504 14 K N 0.749 120.521 120.400 -1.047 0.000 2.077 14 K HA -0.210 4.110 4.320 -0.000 0.000 0.213 14 K C 2.362 178.768 176.600 -0.323 0.000 1.051 14 K CA 3.093 58.922 56.287 -0.763 0.000 0.929 14 K CB -0.091 32.170 32.500 -0.399 0.000 0.715 14 K HN 0.636 nan 8.250 nan 0.000 0.451 15 T N -0.783 113.665 114.554 -0.177 0.000 2.953 15 T HA -0.041 4.309 4.350 -0.000 0.000 0.247 15 T C 1.876 176.528 174.700 -0.080 0.000 1.029 15 T CA 0.448 62.490 62.100 -0.098 0.000 1.144 15 T CB -0.449 68.392 68.868 -0.046 0.000 0.870 15 T HN 0.173 nan 8.240 nan 0.000 0.446 16 L N 2.344 123.530 121.223 -0.061 0.000 2.054 16 L HA -0.247 4.093 4.340 -0.000 0.000 0.220 16 L C 2.160 179.000 176.870 -0.050 0.000 1.081 16 L CA 2.909 57.726 54.840 -0.039 0.000 0.780 16 L CB -1.401 40.654 42.059 -0.007 0.000 0.893 16 L HN 0.401 nan 8.230 nan 0.000 0.438 17 D N -0.569 119.783 120.400 -0.080 0.000 2.117 17 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 17 D C 2.051 178.314 176.300 -0.061 0.000 0.987 17 D CA 1.508 55.466 54.000 -0.070 0.000 0.829 17 D CB 0.204 40.945 40.800 -0.099 0.000 0.961 17 D HN 0.479 nan 8.370 nan 0.000 0.460 18 A N 0.515 123.291 122.820 -0.073 0.000 1.865 18 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 18 A C 2.336 179.897 177.584 -0.038 0.000 1.191 18 A CA 2.695 54.699 52.037 -0.055 0.000 0.623 18 A CB -0.922 18.042 19.000 -0.059 0.000 0.826 18 A HN 0.404 nan 8.150 nan 0.000 0.444 19 S N -0.396 115.282 115.700 -0.036 0.000 2.603 19 S HA 0.309 4.779 4.470 -0.000 0.000 0.229 19 S C 1.602 176.188 174.600 -0.023 0.000 0.972 19 S CA 0.885 59.069 58.200 -0.026 0.000 0.935 19 S CB -0.187 62.998 63.200 -0.024 0.000 0.769 19 S HN 0.793 nan 8.310 nan 0.000 0.536 20 A N 1.809 124.614 122.820 -0.025 0.000 1.887 20 A HA 0.146 4.466 4.320 -0.000 0.000 0.210 20 A C 2.156 179.729 177.584 -0.017 0.000 1.221 20 A CA 0.681 52.707 52.037 -0.019 0.000 0.635 20 A CB -0.703 18.286 19.000 -0.018 0.000 0.881 20 A HN 0.477 nan 8.150 nan 0.000 0.456 21 Q N -0.413 119.375 119.800 -0.021 0.000 2.368 21 Q HA -0.208 4.132 4.340 -0.000 0.000 0.210 21 Q C 1.918 177.908 176.000 -0.016 0.000 0.982 21 Q CA 1.506 57.298 55.803 -0.018 0.000 0.884 21 Q CB -0.006 28.719 28.738 -0.022 0.000 0.933 21 Q HN 0.460 nan 8.270 nan 0.000 0.460 22 K N 1.097 121.487 120.400 -0.017 0.000 2.020 22 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 22 K C 2.000 178.593 176.600 -0.012 0.000 1.038 22 K CA 1.053 57.331 56.287 -0.015 0.000 0.947 22 K CB -0.534 31.956 32.500 -0.016 0.000 0.744 22 K HN 0.305 nan 8.250 nan 0.000 0.442 23 I N 1.769 122.332 120.570 -0.012 0.000 2.479 23 I HA -0.263 3.907 4.170 -0.000 0.000 0.258 23 I C 2.159 178.271 176.117 -0.008 0.000 1.165 23 I CA 0.800 62.094 61.300 -0.010 0.000 1.422 23 I CB -0.197 37.797 38.000 -0.010 0.000 1.087 23 I HN -0.084 nan 8.210 nan 0.000 0.441 24 V N 0.452 120.361 119.914 -0.009 0.000 2.667 24 V HA -0.181 3.939 4.120 -0.000 0.000 0.252 24 V C 2.002 178.092 176.094 -0.007 0.000 1.065 24 V CA 1.518 63.814 62.300 -0.007 0.000 1.083 24 V CB -0.523 31.296 31.823 -0.007 0.000 0.692 24 V HN 0.444 nan 8.190 nan 0.000 0.468 25 E N 0.434 120.629 120.200 -0.008 0.000 2.489 25 E HA 0.173 4.523 4.350 -0.000 0.000 0.193 25 E C 1.327 177.923 176.600 -0.006 0.000 1.057 25 E CA 0.494 56.890 56.400 -0.007 0.000 0.866 25 E CB 0.082 29.778 29.700 -0.008 0.000 0.916 25 E HN 0.519 nan 8.360 nan 0.000 0.500 26 A N 0.564 123.380 122.820 -0.006 0.000 3.258 26 A HA 0.568 4.888 4.320 -0.000 0.000 0.275 26 A C 0.837 178.418 177.584 -0.005 0.000 1.452 26 A CA 0.454 52.487 52.037 -0.006 0.000 1.120 26 A CB -0.171 18.825 19.000 -0.006 0.000 1.107 26 A HN 0.210 nan 8.150 nan 0.000 0.651 27 A N -0.550 122.267 122.820 -0.005 0.000 1.586 27 A HA 0.148 4.468 4.320 -0.000 0.000 0.194 27 A C 1.519 179.101 177.584 -0.004 0.000 1.991 27 A CA 0.106 52.141 52.037 -0.004 0.000 1.590 27 A CB -0.181 18.816 19.000 -0.004 0.000 1.564 27 A HN 0.356 nan 8.150 nan 0.000 0.295 28 R N -0.009 120.489 120.500 -0.004 0.000 2.293 28 R HA 0.043 4.383 4.340 -0.000 0.000 0.219 28 R C 1.380 177.678 176.300 -0.003 0.000 1.091 28 R CA 1.299 57.397 56.100 -0.003 0.000 1.004 28 R CB -0.051 30.247 30.300 -0.004 0.000 0.865 28 R HN 0.377 nan 8.270 nan 0.000 0.469 29 R N -0.065 120.433 120.500 -0.004 0.000 2.734 29 R HA 0.058 4.398 4.340 -0.000 0.000 0.395 29 R C -0.285 176.013 176.300 -0.003 0.000 1.096 29 R CA 0.334 56.432 56.100 -0.003 0.000 1.071 29 R CB 0.551 30.849 30.300 -0.004 0.000 1.348 29 R HN 0.179 nan 8.270 nan 0.000 0.600 30 S N -3.483 112.215 115.700 -0.003 0.000 1.687 30 S HA 0.091 4.561 4.470 -0.000 0.000 0.152 30 S C 0.454 175.053 174.600 -0.003 0.000 0.619 30 S CA -0.027 58.172 58.200 -0.003 0.000 1.520 30 S CB 0.045 63.243 63.200 -0.003 0.000 0.855 30 S HN 0.283 nan 8.310 nan 0.000 0.296 31 G N 1.324 110.123 108.800 -0.003 0.000 3.013 31 G HA2 0.821 4.781 3.960 -0.000 0.000 0.278 31 G HA3 0.821 4.781 3.960 -0.000 0.000 0.278 31 G C 0.083 174.982 174.900 -0.002 0.000 1.353 31 G CA -0.243 44.855 45.100 -0.003 0.000 1.043 31 G HN 0.797 nan 8.290 nan 0.000 0.523 32 A N -0.878 121.941 122.820 -0.002 0.000 2.267 32 A HA 0.461 4.781 4.320 -0.000 0.000 0.276 32 A C 0.732 178.315 177.584 -0.002 0.000 1.336 32 A CA -0.101 51.935 52.037 -0.002 0.000 0.815 32 A CB -0.251 18.748 19.000 -0.002 0.000 1.256 32 A HN 0.644 nan 8.150 nan 0.000 0.512 33 Q N -1.315 118.483 119.800 -0.002 0.000 2.386 33 Q HA 0.369 4.709 4.340 -0.000 0.000 0.282 33 Q C -1.114 174.885 176.000 -0.002 0.000 1.050 33 Q CA 0.289 56.091 55.803 -0.002 0.000 0.918 33 Q CB 0.605 29.343 28.738 -0.001 0.000 1.266 33 Q HN 0.412 nan 8.270 nan 0.000 0.423 34 V N 1.720 121.633 119.914 -0.002 0.000 2.577 34 V HA 0.154 4.274 4.120 -0.000 0.000 0.303 34 V C -0.393 175.700 176.094 -0.002 0.000 1.042 34 V CA -0.945 61.354 62.300 -0.002 0.000 0.872 34 V CB 1.857 33.678 31.823 -0.003 0.000 0.998 34 V HN 0.887 nan 8.190 nan 0.000 0.423 35 S N 3.155 118.854 115.700 -0.001 0.000 2.466 35 S HA 0.347 4.817 4.470 -0.000 0.000 0.286 35 S C 0.891 175.491 174.600 -0.001 0.000 1.221 35 S CA -0.005 58.194 58.200 -0.001 0.000 1.091 35 S CB 0.433 63.633 63.200 -0.000 0.000 0.956 35 S HN 1.373 nan 8.310 nan 0.000 0.501 36 G N 3.697 112.496 108.800 -0.001 0.000 2.765 36 G HA2 0.181 4.141 3.960 -0.000 0.000 0.230 36 G HA3 0.181 4.141 3.960 -0.000 0.000 0.230 36 G C -2.587 172.313 174.900 -0.001 0.000 1.238 36 G CA -1.060 44.040 45.100 -0.001 0.000 0.854 36 G HN 0.584 nan 8.290 nan 0.000 0.579 37 P HA 0.060 nan 4.420 nan 0.000 0.258 37 P C 0.327 177.629 177.300 0.003 0.000 1.214 37 P CA 0.306 63.406 63.100 -0.001 0.000 0.872 37 P CB -0.088 31.610 31.700 -0.004 0.000 0.890 38 I N 3.019 123.592 120.570 0.005 0.000 2.308 38 I HA 0.368 4.538 4.170 -0.000 0.000 0.293 38 I C -2.238 173.887 176.117 0.014 0.000 1.078 38 I CA -2.898 58.407 61.300 0.008 0.000 1.292 38 I CB 0.806 38.810 38.000 0.007 0.000 1.423 38 I HN 0.102 nan 8.210 nan 0.000 0.493 39 P HA 0.202 nan 4.420 nan 0.000 0.270 39 P C -0.404 176.915 177.300 0.031 0.000 1.242 39 P CA 0.052 63.169 63.100 0.029 0.000 0.768 39 P CB 1.159 32.877 31.700 0.030 0.000 0.820 40 L N 5.950 127.195 121.223 0.036 0.000 2.468 40 L HA 0.410 4.750 4.340 -0.000 0.000 0.254 40 L C -1.449 175.444 176.870 0.038 0.000 1.171 40 L CA -2.242 52.616 54.840 0.030 0.000 0.809 40 L CB 0.072 42.146 42.059 0.025 0.000 1.155 40 L HN 0.263 nan 8.230 nan 0.000 0.473 41 P HA 0.068 nan 4.420 nan 0.000 0.271 41 P C -0.792 176.519 177.300 0.019 0.000 1.216 41 P CA -0.255 62.858 63.100 0.021 0.000 0.771 41 P CB 0.563 32.268 31.700 0.008 0.000 0.864 42 T N 4.366 118.932 114.554 0.020 0.000 2.901 42 T HA 0.181 4.531 4.350 -0.000 0.000 0.301 42 T C 0.651 175.323 174.700 -0.047 0.000 1.012 42 T CA -0.354 61.734 62.100 -0.019 0.000 1.135 42 T CB 0.244 69.089 68.868 -0.040 0.000 0.936 42 T HN 0.200 nan 8.240 nan 0.000 0.539 43 R N 3.092 123.556 120.500 -0.060 0.000 2.280 43 R HA 0.336 4.676 4.340 -0.000 0.000 0.326 43 R C -0.594 175.665 176.300 -0.068 0.000 1.080 43 R CA -0.359 55.712 56.100 -0.049 0.000 1.002 43 R CB 0.469 30.754 30.300 -0.025 0.000 1.136 43 R HN 0.402 nan 8.270 nan 0.000 0.509 44 V N 3.382 123.245 119.914 -0.085 0.000 2.775 44 V HA 0.271 4.391 4.120 -0.000 0.000 0.299 44 V C 1.032 177.045 176.094 -0.135 0.000 1.062 44 V CA -0.228 62.006 62.300 -0.110 0.000 1.063 44 V CB 1.066 32.820 31.823 -0.115 0.000 0.994 44 V HN 0.487 nan 8.190 nan 0.000 0.483 45 R N 3.540 123.924 120.500 -0.194 0.000 2.513 45 R HA 0.390 4.730 4.340 -0.000 0.000 0.283 45 R C -0.584 175.262 176.300 -0.756 0.000 1.535 45 R CA -0.511 55.381 56.100 -0.346 0.000 1.315 45 R CB 0.926 31.108 30.300 -0.196 0.000 1.163 45 R HN 0.729 nan 8.270 nan 0.000 0.573 46 R N 2.207 122.314 120.500 -0.655 0.000 2.457 46 R HA 0.447 4.787 4.340 -0.000 0.000 0.284 46 R C -0.790 175.016 176.300 -0.823 0.000 1.024 46 R CA -0.235 55.461 56.100 -0.674 0.000 1.025 46 R CB 0.937 31.048 30.300 -0.314 0.000 1.063 46 R HN 0.152 nan 8.270 nan 0.000 0.493 47 F N -0.568 119.422 119.950 0.066 0.000 2.539 47 F HA 0.346 4.873 4.527 -0.000 0.000 0.318 47 F C -0.139 175.699 175.800 0.063 0.000 1.135 47 F CA -1.026 57.020 58.000 0.076 0.000 0.915 47 F CB 1.958 41.026 39.000 0.114 0.000 1.176 47 F HN 0.248 nan 8.300 nan 0.000 0.440 48 T N 3.027 117.704 114.554 0.205 0.000 2.771 48 T HA 0.721 5.071 4.350 -0.000 0.000 0.281 48 T C -0.418 174.294 174.700 0.020 0.000 0.982 48 T CA -0.610 61.551 62.100 0.101 0.000 0.978 48 T CB 1.659 70.582 68.868 0.091 0.000 0.930 48 T HN 0.399 nan 8.240 nan 0.000 0.447 49 V N 3.344 123.210 119.914 -0.079 0.000 3.040 49 V HA 0.455 4.575 4.120 -0.000 0.000 0.312 49 V C -0.476 175.568 176.094 -0.084 0.000 1.115 49 V CA -1.178 61.093 62.300 -0.048 0.000 0.998 49 V CB 2.292 34.122 31.823 0.011 0.000 1.042 49 V HN 0.742 nan 8.190 nan 0.000 0.433 50 I N 2.885 123.433 120.570 -0.035 0.000 2.396 50 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 50 I C 1.648 177.769 176.117 0.005 0.000 1.056 50 I CA 0.371 61.657 61.300 -0.022 0.000 1.365 50 I CB 0.623 38.622 38.000 -0.001 0.000 1.407 50 I HN 0.707 nan 8.210 nan 0.000 0.509 51 R N 3.916 124.414 120.500 -0.003 0.000 2.105 51 R HA -0.099 4.241 4.340 -0.000 0.000 0.239 51 R C 1.185 177.524 176.300 0.065 0.000 1.135 51 R CA 1.110 57.224 56.100 0.024 0.000 0.967 51 R CB -0.142 30.162 30.300 0.006 0.000 0.861 51 R HN 0.779 nan 8.270 nan 0.000 0.442 52 G N 0.846 109.707 108.800 0.101 0.000 2.444 52 G HA2 0.175 4.135 3.960 -0.000 0.000 0.268 52 G HA3 0.175 4.135 3.960 -0.000 0.000 0.268 52 G C -1.702 173.287 174.900 0.148 0.000 1.203 52 G CA -1.092 44.112 45.100 0.174 0.000 0.835 52 G HN 0.065 nan 8.290 nan 0.000 0.543 53 P HA 0.056 nan 4.420 nan 0.000 0.240 53 P C 0.589 178.020 177.300 0.218 0.000 1.190 53 P CA 0.354 63.541 63.100 0.145 0.000 0.781 53 P CB 0.397 32.168 31.700 0.118 0.000 0.931 54 F N 1.296 121.259 119.950 0.021 0.000 2.376 54 F HA 0.422 4.949 4.527 -0.000 0.000 0.234 54 F C -0.207 175.530 175.800 -0.105 0.000 1.010 54 F CA 0.408 58.385 58.000 -0.038 0.000 1.100 54 F CB 0.233 39.204 39.000 -0.048 0.000 1.360 54 F HN -0.396 nan 8.300 nan 0.000 0.649 55 K N 0.397 120.592 120.400 -0.343 0.000 2.729 55 K HA 0.290 4.610 4.320 -0.000 0.000 0.269 55 K C -1.552 174.627 176.600 -0.702 0.000 1.065 55 K CA -0.269 55.691 56.287 -0.545 0.000 1.000 55 K CB 0.952 32.992 32.500 -0.765 0.000 1.283 55 K HN 0.302 nan 8.250 nan 0.000 0.491 56 H N 1.930 120.973 119.070 -0.044 0.000 3.407 56 H HA 0.095 4.651 4.556 0.000 0.000 0.222 56 H C 0.666 175.971 175.328 -0.038 0.000 1.357 56 H CA -0.470 55.565 56.048 -0.022 0.000 1.145 56 H CB 0.582 30.349 29.762 0.008 0.000 2.622 56 H HN 0.412 nan 8.280 nan 0.000 0.556 57 K N 0.856 121.255 120.400 -0.002 0.000 2.450 57 K HA -0.230 4.090 4.320 -0.000 0.000 0.211 57 K C 0.462 177.054 176.600 -0.014 0.000 0.957 57 K CA 1.888 58.162 56.287 -0.022 0.000 0.914 57 K CB -0.022 32.454 32.500 -0.040 0.000 1.105 57 K HN 0.550 nan 8.250 nan 0.000 0.505 58 D N -0.616 119.786 120.400 0.003 0.000 2.348 58 D HA 0.011 4.651 4.640 -0.000 0.000 0.272 58 D C 0.023 176.311 176.300 -0.020 0.000 1.237 58 D CA -0.072 53.919 54.000 -0.015 0.000 1.042 58 D CB 0.016 40.813 40.800 -0.006 0.000 1.117 58 D HN -0.018 nan 8.370 nan 0.000 0.548 59 S N -0.170 115.508 115.700 -0.036 0.000 3.415 59 S HA -0.209 4.261 4.470 -0.000 0.000 0.257 59 S C 0.531 175.095 174.600 -0.060 0.000 0.773 59 S CA 0.536 58.707 58.200 -0.049 0.000 1.382 59 S CB -0.592 62.586 63.200 -0.038 0.000 1.146 59 S HN 0.252 nan 8.310 nan 0.000 0.432 60 R N 1.399 121.831 120.500 -0.113 0.000 2.722 60 R HA 0.714 5.054 4.340 -0.000 0.000 0.210 60 R C 0.125 176.312 176.300 -0.188 0.000 1.453 60 R CA -0.857 55.157 56.100 -0.144 0.000 0.964 60 R CB 0.516 30.696 30.300 -0.201 0.000 2.311 60 R HN 0.497 nan 8.270 nan 0.000 0.517 61 E N 1.038 121.069 120.200 -0.282 0.000 2.683 61 E HA 0.085 4.435 4.350 -0.000 0.000 0.339 61 E C -1.735 174.548 176.600 -0.530 0.000 0.921 61 E CA -0.269 55.930 56.400 -0.334 0.000 0.786 61 E CB 0.642 30.195 29.700 -0.246 0.000 1.363 61 E HN 0.728 nan 8.360 nan 0.000 0.401 62 H N 2.383 121.163 119.070 -0.483 0.000 2.499 62 H HA 0.658 5.214 4.556 0.000 0.000 0.340 62 H C -0.758 174.276 175.328 -0.491 0.000 1.148 62 H CA -0.962 54.793 56.048 -0.489 0.000 1.215 62 H CB 1.097 30.747 29.762 -0.186 0.000 1.529 62 H HN 0.079 nan 8.280 nan 0.000 0.510 63 F N -0.039 120.067 119.950 0.260 0.000 2.631 63 F HA 0.384 4.911 4.527 -0.000 0.000 0.350 63 F C 0.064 175.950 175.800 0.143 0.000 1.080 63 F CA -1.129 56.988 58.000 0.196 0.000 1.026 63 F CB 1.580 40.724 39.000 0.239 0.000 1.347 63 F HN 0.724 nan 8.300 nan 0.000 0.501 64 E N 0.021 120.415 120.200 0.323 0.000 2.383 64 E HA 0.625 4.975 4.350 -0.000 0.000 0.275 64 E C -1.998 174.694 176.600 0.153 0.000 0.918 64 E CA -1.085 55.352 56.400 0.061 0.000 0.764 64 E CB 2.646 32.320 29.700 -0.044 0.000 1.252 64 E HN 0.476 nan 8.360 nan 0.000 0.449 65 L N 2.044 123.300 121.223 0.055 0.000 2.433 65 L HA 0.371 4.711 4.340 -0.000 0.000 0.256 65 L C -0.804 176.088 176.870 0.037 0.000 1.063 65 L CA -0.375 54.507 54.840 0.070 0.000 0.922 65 L CB 0.636 42.788 42.059 0.154 0.000 1.238 65 L HN 0.493 nan 8.230 nan 0.000 0.466 66 R N 2.444 122.957 120.500 0.022 0.000 2.449 66 R HA 0.293 4.633 4.340 -0.000 0.000 0.296 66 R C -0.437 175.843 176.300 -0.033 0.000 1.047 66 R CA -0.022 56.017 56.100 -0.101 0.000 1.018 66 R CB 0.220 30.384 30.300 -0.226 0.000 0.962 66 R HN 0.457 nan 8.270 nan 0.000 0.428 67 T N 3.958 118.448 114.554 -0.107 0.000 3.154 67 T HA 0.178 4.528 4.350 -0.000 0.000 0.381 67 T C -0.450 174.162 174.700 -0.146 0.000 1.368 67 T CA -0.640 61.443 62.100 -0.028 0.000 1.155 67 T CB -0.009 68.897 68.868 0.062 0.000 1.120 67 T HN 0.503 nan 8.240 nan 0.000 0.570 68 H N 1.921 121.024 119.070 0.054 0.000 2.730 68 H HA 0.356 4.912 4.556 0.000 0.000 0.376 68 H C 0.644 175.977 175.328 0.007 0.000 1.299 68 H CA 0.097 56.167 56.048 0.036 0.000 1.447 68 H CB 0.522 30.324 29.762 0.067 0.000 1.493 68 H HN 0.345 nan 8.280 nan 0.000 0.619 69 N N 1.063 119.851 118.700 0.146 0.000 2.336 69 N HA 0.345 5.085 4.740 -0.000 0.000 0.290 69 N C -1.086 174.461 175.510 0.061 0.000 1.058 69 N CA -0.702 52.389 53.050 0.069 0.000 0.865 69 N CB 2.888 41.398 38.487 0.037 0.000 1.581 69 N HN 0.470 nan 8.380 nan 0.000 0.480 70 R N 1.508 122.029 120.500 0.036 0.000 2.533 70 R HA 0.461 4.801 4.340 -0.000 0.000 0.288 70 R C -1.680 174.626 176.300 0.011 0.000 1.039 70 R CA -0.651 55.462 56.100 0.023 0.000 0.909 70 R CB 1.496 31.807 30.300 0.018 0.000 1.195 70 R HN 0.472 nan 8.270 nan 0.000 0.438 71 L N 4.368 125.596 121.223 0.008 0.000 2.342 71 L HA 0.747 5.087 4.340 -0.000 0.000 0.271 71 L C -1.539 175.332 176.870 0.002 0.000 1.008 71 L CA -0.604 54.238 54.840 0.004 0.000 0.818 71 L CB 2.307 44.369 42.059 0.004 0.000 1.296 71 L HN 0.400 nan 8.230 nan 0.000 0.427 72 V N 2.840 122.753 119.914 -0.001 0.000 2.851 72 V HA 0.538 4.658 4.120 -0.000 0.000 0.307 72 V C -1.479 174.613 176.094 -0.002 0.000 1.129 72 V CA -0.684 61.615 62.300 -0.002 0.000 0.932 72 V CB 2.236 34.057 31.823 -0.003 0.000 1.024 72 V HN 0.814 nan 8.190 nan 0.000 0.426 73 D N 3.549 123.947 120.400 -0.002 0.000 2.575 73 D HA 0.717 5.357 4.640 -0.000 0.000 0.236 73 D C -0.897 175.402 176.300 -0.002 0.000 1.075 73 D CA -0.432 53.567 54.000 -0.002 0.000 0.860 73 D CB 2.261 43.060 40.800 -0.001 0.000 1.475 73 D HN 0.548 nan 8.370 nan 0.000 0.474 74 I N 0.689 121.257 120.570 -0.002 0.000 2.436 74 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 74 I C 0.818 176.934 176.117 -0.002 0.000 1.010 74 I CA -0.818 60.480 61.300 -0.002 0.000 1.098 74 I CB 1.092 39.091 38.000 -0.003 0.000 1.266 74 I HN 0.557 nan 8.210 nan 0.000 0.434 75 I N 3.222 123.791 120.570 -0.002 0.000 2.130 75 I HA 0.036 4.206 4.170 -0.000 0.000 0.232 75 I C 0.836 176.953 176.117 -0.001 0.000 1.064 75 I CA 0.758 62.058 61.300 -0.001 0.000 1.338 75 I CB -0.476 37.523 38.000 -0.001 0.000 1.084 75 I HN 0.570 nan 8.210 nan 0.000 0.404 76 N N 3.032 121.732 118.700 -0.002 0.000 2.452 76 N HA 0.178 4.918 4.740 -0.000 0.000 0.266 76 N C -2.243 173.266 175.510 -0.002 0.000 1.175 76 N CA -1.529 51.520 53.050 -0.002 0.000 0.945 76 N CB 0.489 38.975 38.487 -0.001 0.000 1.063 76 N HN 0.239 nan 8.380 nan 0.000 0.472 77 P HA 0.019 nan 4.420 nan 0.000 0.235 77 P C -1.013 176.286 177.300 -0.002 0.000 1.765 77 P CA -0.135 62.964 63.100 -0.002 0.000 1.034 77 P CB -0.286 31.413 31.700 -0.002 0.000 1.984 78 N N 2.693 121.391 118.700 -0.002 0.000 2.452 78 N HA 0.020 4.760 4.740 -0.000 0.000 0.266 78 N C 1.537 177.046 175.510 -0.002 0.000 1.209 78 N CA -0.157 52.892 53.050 -0.002 0.000 0.929 78 N CB 0.800 39.286 38.487 -0.002 0.000 1.063 78 N HN 0.116 nan 8.380 nan 0.000 0.472 79 R N 2.251 122.750 120.500 -0.002 0.000 2.200 79 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 79 R C 1.433 177.731 176.300 -0.002 0.000 1.127 79 R CA 0.975 57.074 56.100 -0.002 0.000 0.989 79 R CB -0.078 30.221 30.300 -0.002 0.000 0.869 79 R HN 0.435 nan 8.270 nan 0.000 0.459 80 K N 0.416 120.815 120.400 -0.002 0.000 2.439 80 K HA -0.054 4.266 4.320 -0.000 0.000 0.197 80 K C 1.579 178.178 176.600 -0.003 0.000 1.041 80 K CA 1.407 57.693 56.287 -0.002 0.000 0.970 80 K CB 0.073 32.572 32.500 -0.002 0.000 0.773 80 K HN 0.340 nan 8.250 nan 0.000 0.479 81 T N -2.352 112.201 114.554 -0.003 0.000 3.071 81 T HA 0.091 4.441 4.350 -0.000 0.000 0.239 81 T C 1.727 176.425 174.700 -0.003 0.000 0.997 81 T CA 0.089 62.187 62.100 -0.003 0.000 1.134 81 T CB -0.187 68.679 68.868 -0.003 0.000 0.928 81 T HN -0.089 nan 8.240 nan 0.000 0.453 82 I N 2.870 123.438 120.570 -0.003 0.000 2.113 82 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 82 I C 2.645 178.760 176.117 -0.003 0.000 1.057 82 I CA 2.107 63.405 61.300 -0.003 0.000 1.314 82 I CB -1.545 36.454 38.000 -0.002 0.000 1.022 82 I HN 0.502 nan 8.210 nan 0.000 0.408 83 E N 0.885 121.083 120.200 -0.003 0.000 2.049 83 E HA -0.274 4.076 4.350 -0.000 0.000 0.198 83 E C 2.194 178.792 176.600 -0.003 0.000 1.007 83 E CA 1.723 58.121 56.400 -0.003 0.000 0.809 83 E CB -0.062 29.637 29.700 -0.002 0.000 0.749 83 E HN 0.586 nan 8.360 nan 0.000 0.450 84 Q N 0.102 119.900 119.800 -0.003 0.000 1.985 84 Q HA -0.146 4.194 4.340 -0.000 0.000 0.207 84 Q C 1.551 177.548 176.000 -0.004 0.000 0.996 84 Q CA 1.445 57.246 55.803 -0.004 0.000 0.851 84 Q CB -0.259 28.476 28.738 -0.004 0.000 0.921 84 Q HN 0.378 nan 8.270 nan 0.000 0.418 85 L N 0.953 122.173 121.223 -0.005 0.000 2.672 85 L HA 0.096 4.436 4.340 -0.000 0.000 0.238 85 L C 0.652 177.519 176.870 -0.005 0.000 1.392 85 L CA -0.105 54.731 54.840 -0.005 0.000 1.238 85 L CB -0.068 41.988 42.059 -0.006 0.000 1.548 85 L HN 0.285 nan 8.230 nan 0.000 0.423 86 M N -0.780 118.817 119.600 -0.004 0.000 2.227 86 M HA 0.046 4.526 4.480 -0.000 0.000 0.422 86 M C 0.690 176.988 176.300 -0.003 0.000 0.947 86 M CA 0.562 55.860 55.300 -0.004 0.000 1.034 86 M CB 0.349 32.947 32.600 -0.003 0.000 2.060 86 M HN 0.333 nan 8.290 nan 0.000 0.689 87 T N -3.283 111.269 114.554 -0.004 0.000 3.769 87 T HA 0.252 4.602 4.350 -0.000 0.000 0.271 87 T C -0.168 174.530 174.700 -0.004 0.000 0.931 87 T CA -0.210 61.888 62.100 -0.003 0.000 1.159 87 T CB -0.048 68.818 68.868 -0.003 0.000 1.083 87 T HN 0.072 nan 8.240 nan 0.000 0.418 88 L N 4.133 125.353 121.223 -0.004 0.000 2.505 88 L HA 0.417 4.757 4.340 -0.000 0.000 0.279 88 L C -1.462 175.404 176.870 -0.006 0.000 1.211 88 L CA 0.256 55.093 54.840 -0.005 0.000 1.059 88 L CB -1.149 40.907 42.059 -0.005 0.000 1.340 88 L HN 0.322 nan 8.230 nan 0.000 0.447 89 D N 5.564 125.961 120.400 -0.006 0.000 2.763 89 D HA 0.227 4.867 4.640 -0.000 0.000 0.235 89 D C -0.792 175.504 176.300 -0.007 0.000 1.334 89 D CA -0.247 53.749 54.000 -0.007 0.000 0.950 89 D CB 1.839 42.635 40.800 -0.008 0.000 1.433 89 D HN 0.206 nan 8.370 nan 0.000 0.580 90 L N 3.391 124.609 121.223 -0.008 0.000 2.719 90 L HA 0.279 4.619 4.340 -0.000 0.000 0.236 90 L C -1.987 174.877 176.870 -0.009 0.000 1.221 90 L CA -1.101 53.734 54.840 -0.007 0.000 1.048 90 L CB 0.145 42.199 42.059 -0.007 0.000 1.364 90 L HN 0.117 nan 8.230 nan 0.000 0.447 91 P HA 0.235 nan 4.420 nan 0.000 0.285 91 P C 0.674 177.971 177.300 -0.006 0.000 1.448 91 P CA -0.309 62.785 63.100 -0.011 0.000 0.953 91 P CB 1.821 33.512 31.700 -0.015 0.000 1.175 92 T N 2.154 116.707 114.554 -0.002 0.000 2.588 92 T HA -0.052 4.298 4.350 -0.000 0.000 0.261 92 T C 1.325 176.032 174.700 0.013 0.000 1.069 92 T CA 1.982 64.086 62.100 0.007 0.000 1.172 92 T CB -0.669 68.206 68.868 0.011 0.000 0.863 92 T HN 0.438 nan 8.240 nan 0.000 0.408 93 G N 1.374 110.183 108.800 0.016 0.000 4.222 93 G HA2 0.525 4.485 3.960 -0.000 0.000 0.301 93 G HA3 0.525 4.485 3.960 -0.000 0.000 0.301 93 G C -0.455 174.430 174.900 -0.025 0.000 1.171 93 G CA -0.299 44.814 45.100 0.022 0.000 0.937 93 G HN 0.480 nan 8.290 nan 0.000 0.557 94 V N -0.092 119.803 119.914 -0.032 0.000 2.732 94 V HA 0.590 4.710 4.120 -0.000 0.000 0.310 94 V C -0.305 175.754 176.094 -0.059 0.000 1.053 94 V CA -0.907 61.361 62.300 -0.053 0.000 0.957 94 V CB 2.069 33.872 31.823 -0.035 0.000 1.018 94 V HN 0.407 nan 8.190 nan 0.000 0.452 95 E N 3.207 123.363 120.200 -0.073 0.000 2.244 95 E HA 0.716 5.066 4.350 -0.000 0.000 0.266 95 E C -1.286 175.289 176.600 -0.042 0.000 0.914 95 E CA -0.637 55.726 56.400 -0.062 0.000 0.794 95 E CB 1.796 31.444 29.700 -0.087 0.000 1.210 95 E HN 0.627 nan 8.360 nan 0.000 0.414 96 I N 0.343 120.895 120.570 -0.031 0.000 2.722 96 I HA 0.591 4.761 4.170 -0.000 0.000 0.295 96 I C -1.365 174.742 176.117 -0.017 0.000 1.161 96 I CA -0.753 60.534 61.300 -0.022 0.000 1.032 96 I CB 1.864 39.853 38.000 -0.017 0.000 1.244 96 I HN 0.521 nan 8.210 nan 0.000 0.421 97 E N 5.848 126.040 120.200 -0.014 0.000 2.218 97 E HA 0.519 4.869 4.350 -0.000 0.000 0.263 97 E C -1.244 175.352 176.600 -0.008 0.000 0.879 97 E CA -0.490 55.904 56.400 -0.011 0.000 0.762 97 E CB 2.820 32.514 29.700 -0.010 0.000 1.166 97 E HN 0.599 nan 8.360 nan 0.000 0.415 98 I N 2.863 123.429 120.570 -0.006 0.000 2.460 98 I HA 0.239 4.409 4.170 -0.000 0.000 0.277 98 I C 0.325 176.440 176.117 -0.004 0.000 1.057 98 I CA -0.220 61.077 61.300 -0.005 0.000 1.179 98 I CB 0.728 38.724 38.000 -0.005 0.000 1.329 98 I HN 0.026 nan 8.210 nan 0.000 0.478 99 K N 2.853 123.251 120.400 -0.003 0.000 2.139 99 K HA 0.825 5.145 4.320 -0.000 0.000 0.243 99 K C -0.184 176.415 176.600 -0.002 0.000 0.983 99 K CA -0.772 55.514 56.287 -0.002 0.000 0.890 99 K CB 1.909 34.408 32.500 -0.002 0.000 1.090 99 K HN 0.544 nan 8.250 nan 0.000 0.445 100 T N -1.384 113.169 114.554 -0.002 0.000 3.008 100 T HA 0.579 4.929 4.350 -0.000 0.000 0.328 100 T C -0.665 174.034 174.700 -0.001 0.000 1.020 100 T CA -0.746 61.353 62.100 -0.001 0.000 1.043 100 T CB 0.540 69.407 68.868 -0.001 0.000 1.010 100 T HN 0.438 nan 8.240 nan 0.000 0.466 101 V N 0.000 119.913 119.914 -0.001 0.000 2.409 101 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 101 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 101 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556