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 3fks_1_H DATA FIRST_RESID 11 DATA SEQUENCE KLQFALPHET LYSGSEVTQV NLPAKSGRIG VLANHVPTVE QLLPGVVEVM DATA SEQUENCE EGSNSKKFFI SGGFATVQPD SQLCVTAIEA XXLESFSXXX IKNLLAEAKK DATA SEQUENCE NVSSXXXXEA AEAAIQVEVL ENLQS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.600 176.600 -0.000 0.000 0.988 11 K CA 0.000 56.297 56.287 0.017 0.000 0.838 11 K CB 0.000 32.514 32.500 0.023 0.000 1.064 12 L N 1.867 123.084 121.223 -0.011 0.000 2.331 12 L HA 0.466 4.806 4.340 -0.001 0.000 0.275 12 L C -0.663 176.228 176.870 0.035 0.000 1.022 12 L CA 0.242 55.050 54.840 -0.053 0.000 0.812 12 L CB 1.653 43.576 42.059 -0.226 0.000 1.257 12 L HN 0.725 nan 8.230 nan 0.000 0.435 13 Q N 3.433 123.250 119.800 0.028 0.000 3.230 13 Q HA 0.267 4.607 4.340 -0.001 0.000 0.303 13 Q C -1.514 174.538 176.000 0.086 0.000 0.884 13 Q CA -0.472 55.382 55.803 0.085 0.000 0.859 13 Q CB 0.353 29.113 28.738 0.037 0.000 1.432 13 Q HN 0.608 nan 8.270 nan 0.000 0.403 14 F N 1.355 121.333 119.950 0.046 0.000 2.529 14 F HA 0.463 4.990 4.527 -0.001 0.000 0.365 14 F C 0.052 175.844 175.800 -0.014 0.000 1.102 14 F CA 0.240 58.244 58.000 0.006 0.000 1.271 14 F CB 0.812 39.834 39.000 0.036 0.000 1.120 14 F HN 0.416 nan 8.300 nan 0.000 0.579 15 A N 6.604 129.575 122.820 0.250 0.000 2.515 15 A HA 0.844 5.164 4.320 -0.001 0.000 0.298 15 A C -1.702 175.929 177.584 0.077 0.000 1.059 15 A CA -0.655 51.452 52.037 0.117 0.000 0.698 15 A CB 1.315 20.328 19.000 0.022 0.000 1.289 15 A HN 0.732 nan 8.150 nan 0.000 0.404 16 L N 2.091 123.290 121.223 -0.039 0.000 2.424 16 L HA 0.528 4.868 4.340 -0.001 0.000 0.258 16 L C -1.576 175.161 176.870 -0.221 0.000 0.995 16 L CA -1.932 52.798 54.840 -0.183 0.000 0.821 16 L CB 2.701 44.523 42.059 -0.395 0.000 1.383 16 L HN 0.567 nan 8.230 nan 0.000 0.410 17 P HA -0.176 nan 4.420 nan 0.000 0.218 17 P C 0.774 178.028 177.300 -0.076 0.000 1.148 17 P CA 1.700 64.735 63.100 -0.109 0.000 0.822 17 P CB 0.020 31.693 31.700 -0.046 0.000 0.784 18 H N -2.077 116.993 119.070 -0.001 0.000 2.516 18 H HA 0.422 4.977 4.556 -0.001 0.000 0.284 18 H C 0.616 175.932 175.328 -0.021 0.000 0.999 18 H CA -0.187 55.855 56.048 -0.011 0.000 1.303 18 H CB -0.001 29.751 29.762 -0.016 0.000 1.452 18 H HN 0.126 nan 8.280 nan 0.000 0.530 19 E N 0.633 120.802 120.200 -0.053 0.000 2.321 19 E HA 0.277 4.627 4.350 -0.001 0.000 0.281 19 E C -1.237 175.319 176.600 -0.073 0.000 0.910 19 E CA -0.801 55.608 56.400 0.016 0.000 0.770 19 E CB 1.951 31.729 29.700 0.130 0.000 1.225 19 E HN 0.245 nan 8.360 nan 0.000 0.417 20 T N 4.584 119.112 114.554 -0.044 0.000 2.817 20 T HA 0.271 4.620 4.350 -0.001 0.000 0.293 20 T C 1.200 175.859 174.700 -0.068 0.000 0.964 20 T CA -0.258 61.823 62.100 -0.031 0.000 1.085 20 T CB 0.857 69.720 68.868 -0.009 0.000 0.921 20 T HN 0.438 nan 8.240 nan 0.000 0.502 21 L N 1.483 122.664 121.223 -0.070 0.000 2.189 21 L HA 0.292 4.631 4.340 -0.001 0.000 0.199 21 L C -0.117 176.610 176.870 -0.238 0.000 1.074 21 L CA 0.602 55.316 54.840 -0.210 0.000 0.783 21 L CB 0.069 41.887 42.059 -0.402 0.000 0.955 21 L HN 0.558 nan 8.230 nan 0.000 0.460 22 Y N -1.334 118.965 120.300 -0.001 0.000 2.509 22 Y HA 0.419 4.969 4.550 -0.001 0.000 0.341 22 Y C 0.090 176.010 175.900 0.035 0.000 1.038 22 Y CA -0.675 57.445 58.100 0.034 0.000 1.089 22 Y CB 2.068 40.577 38.460 0.081 0.000 1.241 22 Y HN -0.278 nan 8.280 nan 0.000 0.468 23 S N 1.226 117.029 115.700 0.172 0.000 2.386 23 S HA 0.450 4.920 4.470 -0.001 0.000 0.152 23 S C 0.348 175.003 174.600 0.092 0.000 1.511 23 S CA 0.073 58.334 58.200 0.100 0.000 1.246 23 S CB -0.526 62.703 63.200 0.048 0.000 1.338 23 S HN 1.270 nan 8.310 nan 0.000 0.409 24 G N 1.530 110.391 108.800 0.101 0.000 2.162 24 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.260 24 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.260 24 G C 0.457 175.413 174.900 0.094 0.000 0.976 24 G CA 0.389 45.535 45.100 0.076 0.000 0.655 24 G HN 1.413 nan 8.290 nan 0.000 0.533 25 S N -0.200 115.592 115.700 0.155 0.000 2.568 25 S HA 0.679 5.149 4.470 -0.001 0.000 0.282 25 S C 0.504 175.188 174.600 0.139 0.000 1.338 25 S CA 1.230 59.538 58.200 0.179 0.000 1.045 25 S CB 0.251 63.649 63.200 0.329 0.000 0.873 25 S HN 1.935 nan 8.310 nan 0.000 0.516 26 E N 0.907 121.172 120.200 0.108 0.000 2.223 26 E HA 0.540 4.890 4.350 -0.001 0.000 0.282 26 E C -0.058 176.586 176.600 0.073 0.000 1.046 26 E CA -0.292 56.151 56.400 0.073 0.000 0.857 26 E CB 0.131 29.865 29.700 0.057 0.000 1.055 26 E HN 1.782 nan 8.360 nan 0.000 0.409 27 V N -0.412 119.522 119.914 0.035 0.000 2.914 27 V HA 0.735 4.855 4.120 -0.001 0.000 0.314 27 V C 0.783 176.882 176.094 0.008 0.000 1.084 27 V CA -0.088 62.220 62.300 0.014 0.000 0.963 27 V CB 1.676 33.465 31.823 -0.057 0.000 1.025 27 V HN 0.566 nan 8.190 nan 0.000 0.432 28 T N 1.024 115.584 114.554 0.011 0.000 2.939 28 T HA 0.150 4.500 4.350 -0.001 0.000 0.254 28 T C 0.533 175.232 174.700 -0.001 0.000 1.041 28 T CA 1.312 63.418 62.100 0.009 0.000 1.142 28 T CB -0.104 68.773 68.868 0.014 0.000 0.874 28 T HN 0.858 nan 8.240 nan 0.000 0.452 29 Q N 0.274 120.069 119.800 -0.008 0.000 2.403 29 Q HA 0.503 4.842 4.340 -0.001 0.000 0.267 29 Q C -2.465 173.521 176.000 -0.023 0.000 0.991 29 Q CA -0.440 55.352 55.803 -0.018 0.000 0.906 29 Q CB 2.145 30.875 28.738 -0.014 0.000 1.422 29 Q HN 0.087 nan 8.270 nan 0.000 0.400 30 V N 3.381 123.273 119.914 -0.036 0.000 2.588 30 V HA 0.465 4.584 4.120 -0.001 0.000 0.304 30 V C -0.624 175.451 176.094 -0.032 0.000 1.042 30 V CA -0.815 61.468 62.300 -0.028 0.000 0.877 30 V CB 2.024 33.819 31.823 -0.047 0.000 0.996 30 V HN 0.752 nan 8.190 nan 0.000 0.425 31 N N 5.330 124.027 118.700 -0.005 0.000 2.485 31 N HA 0.502 5.242 4.740 -0.001 0.000 0.243 31 N C -1.198 174.309 175.510 -0.006 0.000 0.987 31 N CA -0.365 52.676 53.050 -0.013 0.000 0.940 31 N CB 1.762 40.249 38.487 0.000 0.000 1.122 31 N HN 0.480 nan 8.380 nan 0.000 0.509 32 L N 3.417 124.616 121.223 -0.040 0.000 2.296 32 L HA 0.418 4.757 4.340 -0.001 0.000 0.286 32 L C -2.197 174.640 176.870 -0.055 0.000 1.023 32 L CA -1.965 52.844 54.840 -0.052 0.000 0.812 32 L CB 1.663 43.669 42.059 -0.087 0.000 1.223 32 L HN 0.198 nan 8.230 nan 0.000 0.421 33 P HA 0.153 nan 4.420 nan 0.000 0.252 33 P C -0.148 177.103 177.300 -0.082 0.000 1.727 33 P CA -0.108 62.960 63.100 -0.055 0.000 1.134 33 P CB 0.573 32.244 31.700 -0.049 0.000 1.876 34 A N 2.934 125.706 122.820 -0.081 0.000 2.325 34 A HA 0.101 4.421 4.320 -0.001 0.000 0.260 34 A C 1.720 179.248 177.584 -0.094 0.000 1.133 34 A CA -0.170 51.807 52.037 -0.100 0.000 0.801 34 A CB 0.183 19.135 19.000 -0.081 0.000 1.092 34 A HN 0.344 nan 8.150 nan 0.000 0.504 35 K N -0.505 119.830 120.400 -0.107 0.000 2.362 35 K HA -0.073 4.246 4.320 -0.001 0.000 0.200 35 K C 1.448 178.015 176.600 -0.055 0.000 1.046 35 K CA 1.507 57.741 56.287 -0.088 0.000 0.952 35 K CB -0.100 32.340 32.500 -0.099 0.000 0.753 35 K HN 0.642 nan 8.250 nan 0.000 0.466 36 S N -0.723 114.949 115.700 -0.048 0.000 2.400 36 S HA 0.245 4.715 4.470 -0.001 0.000 0.170 36 S C 0.738 175.322 174.600 -0.027 0.000 0.917 36 S CA 0.175 58.356 58.200 -0.031 0.000 1.028 36 S CB 0.323 63.508 63.200 -0.024 0.000 0.810 36 S HN 0.424 nan 8.310 nan 0.000 0.504 37 G N -0.138 108.645 108.800 -0.027 0.000 2.612 37 G HA2 0.542 4.502 3.960 -0.001 0.000 0.298 37 G HA3 0.542 4.502 3.960 -0.001 0.000 0.298 37 G C -0.731 174.151 174.900 -0.030 0.000 1.336 37 G CA -0.863 44.223 45.100 -0.024 0.000 0.953 37 G HN 0.549 nan 8.290 nan 0.000 0.482 38 R N 1.815 122.300 120.500 -0.025 0.000 2.586 38 R HA 0.380 4.720 4.340 -0.001 0.000 0.346 38 R C 0.570 176.849 176.300 -0.035 0.000 1.044 38 R CA 0.214 56.298 56.100 -0.028 0.000 1.004 38 R CB -0.947 29.345 30.300 -0.013 0.000 0.968 38 R HN 1.051 nan 8.270 nan 0.000 0.438 39 I N 0.274 120.812 120.570 -0.053 0.000 2.412 39 I HA 0.708 4.878 4.170 -0.001 0.000 0.296 39 I C 0.352 176.412 176.117 -0.095 0.000 0.987 39 I CA -1.399 59.858 61.300 -0.072 0.000 1.180 39 I CB 1.610 39.558 38.000 -0.086 0.000 1.340 39 I HN 0.437 nan 8.210 nan 0.000 0.455 40 G N 5.770 114.514 108.800 -0.092 0.000 2.349 40 G HA2 0.429 4.388 3.960 -0.001 0.000 0.281 40 G HA3 0.429 4.388 3.960 -0.001 0.000 0.281 40 G C -0.240 174.561 174.900 -0.165 0.000 1.182 40 G CA -0.366 44.677 45.100 -0.096 0.000 0.899 40 G HN 0.560 nan 8.290 nan 0.000 0.455 41 V N 4.806 124.616 119.914 -0.174 0.000 2.470 41 V HA 0.109 4.229 4.120 -0.001 0.000 0.276 41 V C 1.004 177.023 176.094 -0.125 0.000 1.040 41 V CA -0.198 61.958 62.300 -0.241 0.000 1.008 41 V CB 0.316 32.042 31.823 -0.162 0.000 0.990 41 V HN 0.525 nan 8.190 nan 0.000 0.477 42 L N 4.166 125.328 121.223 -0.102 0.000 2.464 42 L HA 0.287 4.626 4.340 -0.001 0.000 0.224 42 L C 1.932 178.820 176.870 0.029 0.000 1.219 42 L CA 0.284 55.120 54.840 -0.006 0.000 0.831 42 L CB -0.059 42.024 42.059 0.039 0.000 1.284 42 L HN 0.678 nan 8.230 nan 0.000 0.522 43 A N 0.077 122.915 122.820 0.031 0.000 1.872 43 A HA -0.076 4.243 4.320 -0.001 0.000 0.214 43 A C 1.077 178.687 177.584 0.043 0.000 1.187 43 A CA 1.356 53.411 52.037 0.029 0.000 0.614 43 A CB -0.421 18.592 19.000 0.022 0.000 0.826 43 A HN 0.771 nan 8.150 nan 0.000 0.442 44 N N -0.154 118.577 118.700 0.052 0.000 2.761 44 N HA 0.242 4.981 4.740 -0.001 0.000 0.317 44 N C -0.573 174.978 175.510 0.068 0.000 1.546 44 N CA -0.193 52.885 53.050 0.046 0.000 1.015 44 N CB -0.062 38.440 38.487 0.024 0.000 1.343 44 N HN 0.598 nan 8.380 nan 0.000 0.504 45 H N -0.798 118.268 119.070 -0.008 0.000 2.615 45 H HA 0.285 4.840 4.556 -0.001 0.000 0.363 45 H C 0.004 175.327 175.328 -0.009 0.000 1.148 45 H CA -0.246 55.797 56.048 -0.009 0.000 1.401 45 H CB 0.734 30.489 29.762 -0.012 0.000 1.461 45 H HN -0.122 nan 8.280 nan 0.000 0.588 46 V N 6.542 125.983 119.914 -0.789 0.000 2.585 46 V HA 0.101 4.221 4.120 -0.001 0.000 0.296 46 V C -1.923 173.923 176.094 -0.412 0.000 1.035 46 V CA -1.283 60.711 62.300 -0.510 0.000 1.084 46 V CB 0.522 32.091 31.823 -0.423 0.000 0.953 46 V HN 0.873 nan 8.190 nan 0.000 0.483 47 P HA 0.102 nan 4.420 nan 0.000 0.257 47 P C -0.117 177.150 177.300 -0.056 0.000 1.189 47 P CA 0.525 63.580 63.100 -0.077 0.000 0.780 47 P CB 0.032 31.700 31.700 -0.052 0.000 0.772 48 T N -0.037 114.517 114.554 0.001 0.000 2.901 48 T HA 0.647 4.996 4.350 -0.001 0.000 0.293 48 T C -0.840 173.892 174.700 0.054 0.000 1.084 48 T CA -0.848 61.271 62.100 0.032 0.000 1.008 48 T CB 1.299 70.212 68.868 0.074 0.000 1.170 48 T HN -0.063 nan 8.240 nan 0.000 0.509 49 V N 1.769 121.722 119.914 0.065 0.000 2.385 49 V HA 0.483 4.603 4.120 -0.001 0.000 0.277 49 V C -0.611 175.566 176.094 0.138 0.000 1.012 49 V CA -0.596 61.769 62.300 0.109 0.000 0.832 49 V CB 0.862 32.746 31.823 0.101 0.000 1.028 49 V HN 0.963 nan 8.190 nan 0.000 0.436 50 E N 3.350 123.605 120.200 0.091 0.000 2.266 50 E HA 0.455 4.805 4.350 -0.001 0.000 0.268 50 E C -0.815 175.650 176.600 -0.226 0.000 0.879 50 E CA -0.869 55.522 56.400 -0.016 0.000 0.762 50 E CB 2.479 32.158 29.700 -0.035 0.000 1.199 50 E HN 0.748 nan 8.360 nan 0.000 0.422 51 Q N 2.397 121.900 119.800 -0.495 0.000 2.352 51 Q HA 0.294 4.634 4.340 -0.001 0.000 0.260 51 Q C -0.513 175.199 176.000 -0.481 0.000 0.976 51 Q CA 0.015 55.246 55.803 -0.952 0.000 0.881 51 Q CB 0.733 28.904 28.738 -0.945 0.000 1.235 51 Q HN 0.412 nan 8.270 nan 0.000 0.419 52 L N 3.576 124.535 121.223 -0.439 0.000 2.272 52 L HA 0.339 4.678 4.340 -0.001 0.000 0.289 52 L C -0.385 176.362 176.870 -0.206 0.000 1.032 52 L CA -1.105 53.582 54.840 -0.254 0.000 0.810 52 L CB 0.804 42.737 42.059 -0.211 0.000 1.205 52 L HN 0.575 nan 8.230 nan 0.000 0.422 53 L N 2.565 123.694 121.223 -0.157 0.000 2.399 53 L HA 0.637 4.977 4.340 -0.001 0.000 0.266 53 L C -2.411 174.383 176.870 -0.126 0.000 1.114 53 L CA -2.136 52.632 54.840 -0.119 0.000 0.804 53 L CB -0.793 41.215 42.059 -0.084 0.000 1.146 53 L HN 0.244 nan 8.230 nan 0.000 0.451 54 P HA 0.268 nan 4.420 nan 0.000 0.260 54 P C 0.105 177.271 177.300 -0.223 0.000 1.185 54 P CA 0.597 63.559 63.100 -0.231 0.000 0.763 54 P CB 0.411 32.039 31.700 -0.121 0.000 0.776 55 G N 1.407 109.989 108.800 -0.363 0.000 2.694 55 G HA2 0.442 4.402 3.960 -0.001 0.000 0.246 55 G HA3 0.442 4.402 3.960 -0.001 0.000 0.246 55 G C -1.559 173.277 174.900 -0.106 0.000 1.205 55 G CA -0.426 44.594 45.100 -0.134 0.000 0.891 55 G HN 0.287 nan 8.290 nan 0.000 0.515 56 V N 0.649 120.601 119.914 0.064 0.000 2.417 56 V HA 0.569 4.689 4.120 -0.001 0.000 0.291 56 V C -0.331 175.831 176.094 0.113 0.000 1.024 56 V CA -0.636 61.744 62.300 0.134 0.000 0.861 56 V CB 1.407 33.322 31.823 0.154 0.000 0.985 56 V HN 0.503 nan 8.190 nan 0.000 0.436 57 V N 4.424 124.451 119.914 0.188 0.000 2.311 57 V HA 0.336 4.456 4.120 -0.001 0.000 0.275 57 V C 0.206 176.446 176.094 0.244 0.000 1.022 57 V CA -0.420 62.023 62.300 0.238 0.000 0.830 57 V CB 1.277 33.354 31.823 0.423 0.000 1.012 57 V HN 0.941 nan 8.190 nan 0.000 0.452 58 E N 4.265 124.548 120.200 0.139 0.000 2.146 58 E HA 0.498 4.848 4.350 -0.001 0.000 0.282 58 E C -1.338 175.322 176.600 0.100 0.000 0.989 58 E CA -0.404 56.051 56.400 0.092 0.000 0.799 58 E CB 1.630 31.355 29.700 0.041 0.000 1.088 58 E HN 0.489 nan 8.360 nan 0.000 0.397 59 V N 5.943 125.930 119.914 0.122 0.000 2.384 59 V HA 0.282 4.402 4.120 -0.001 0.000 0.287 59 V C -0.047 176.086 176.094 0.065 0.000 1.020 59 V CA -0.761 61.590 62.300 0.084 0.000 0.850 59 V CB 1.509 33.393 31.823 0.103 0.000 0.987 59 V HN 0.766 nan 8.190 nan 0.000 0.436 60 M N 4.049 123.667 119.600 0.031 0.000 2.152 60 M HA 0.384 4.864 4.480 -0.001 0.000 0.354 60 M C 0.114 176.440 176.300 0.044 0.000 1.173 60 M CA -0.074 55.246 55.300 0.034 0.000 1.110 60 M CB 0.486 33.097 32.600 0.018 0.000 1.366 60 M HN 0.606 nan 8.290 nan 0.000 0.415 61 E N 2.020 122.263 120.200 0.073 0.000 1.893 61 E HA 0.402 4.752 4.350 -0.001 0.000 0.269 61 E C 1.162 177.796 176.600 0.057 0.000 1.129 61 E CA 0.050 56.501 56.400 0.084 0.000 0.904 61 E CB 0.343 30.119 29.700 0.126 0.000 1.077 61 E HN 0.967 nan 8.360 nan 0.000 0.407 62 G N 3.016 111.841 108.800 0.043 0.000 4.766 62 G HA2 -0.415 3.544 3.960 -0.001 0.000 0.314 62 G HA3 -0.415 3.544 3.960 -0.001 0.000 0.314 62 G C 1.037 175.952 174.900 0.025 0.000 1.427 62 G CA 0.621 45.740 45.100 0.032 0.000 1.024 62 G HN 0.514 nan 8.290 nan 0.000 0.754 63 S N 0.189 115.904 115.700 0.025 0.000 2.648 63 S HA 0.236 4.706 4.470 -0.001 0.000 0.270 63 S C 0.527 175.138 174.600 0.019 0.000 1.080 63 S CA 0.974 59.185 58.200 0.018 0.000 1.159 63 S CB -0.158 63.050 63.200 0.014 0.000 1.091 63 S HN 0.776 nan 8.310 nan 0.000 0.605 64 N N 1.471 120.186 118.700 0.025 0.000 2.454 64 N HA 0.126 4.866 4.740 -0.001 0.000 0.254 64 N C -0.712 174.812 175.510 0.023 0.000 1.228 64 N CA 0.344 53.409 53.050 0.024 0.000 0.900 64 N CB 0.539 39.047 38.487 0.035 0.000 1.089 64 N HN 0.158 nan 8.380 nan 0.000 0.449 65 S N 1.636 117.341 115.700 0.008 0.000 2.437 65 S HA 0.415 4.885 4.470 -0.001 0.000 0.305 65 S C -1.146 173.434 174.600 -0.033 0.000 1.109 65 S CA -0.711 57.486 58.200 -0.005 0.000 1.099 65 S CB 0.460 63.652 63.200 -0.014 0.000 1.004 65 S HN 0.434 nan 8.310 nan 0.000 0.475 66 K N 3.471 123.846 120.400 -0.042 0.000 2.376 66 K HA 0.499 4.819 4.320 -0.001 0.000 0.257 66 K C -1.067 175.361 176.600 -0.287 0.000 0.939 66 K CA -0.410 55.774 56.287 -0.171 0.000 0.809 66 K CB 1.652 34.126 32.500 -0.043 0.000 1.121 66 K HN 0.450 nan 8.250 nan 0.000 0.425 67 K N 2.953 123.068 120.400 -0.475 0.000 2.376 67 K HA 0.512 4.832 4.320 -0.001 0.000 0.257 67 K C -1.083 175.189 176.600 -0.547 0.000 0.939 67 K CA -0.656 55.426 56.287 -0.342 0.000 0.809 67 K CB 1.224 33.651 32.500 -0.122 0.000 1.121 67 K HN 0.321 nan 8.250 nan 0.000 0.425 68 F N 1.700 121.696 119.950 0.077 0.000 2.546 68 F HA 0.426 4.953 4.527 -0.000 0.000 0.320 68 F C -0.208 175.688 175.800 0.159 0.000 1.076 68 F CA -1.116 56.930 58.000 0.077 0.000 0.928 68 F CB 1.031 39.998 39.000 -0.055 0.000 1.189 68 F HN 0.350 nan 8.300 nan 0.000 0.465 69 F N 3.800 123.881 119.950 0.218 0.000 2.411 69 F HA 0.583 5.109 4.527 -0.001 0.000 0.350 69 F C -0.503 175.402 175.800 0.174 0.000 1.114 69 F CA -0.825 57.271 58.000 0.159 0.000 1.135 69 F CB 0.444 39.510 39.000 0.109 0.000 1.120 69 F HN 0.363 nan 8.300 nan 0.000 0.495 70 I N 4.554 124.841 120.570 -0.472 0.000 2.498 70 I HA 0.176 4.345 4.170 -0.001 0.000 0.301 70 I C 0.952 176.845 176.117 -0.373 0.000 0.984 70 I CA -0.120 61.042 61.300 -0.230 0.000 1.204 70 I CB 2.107 40.072 38.000 -0.058 0.000 1.362 70 I HN 0.752 nan 8.210 nan 0.000 0.471 71 S N 4.140 119.774 115.700 -0.109 0.000 2.395 71 S HA 0.205 4.674 4.470 -0.001 0.000 0.225 71 S C 0.502 175.055 174.600 -0.078 0.000 1.027 71 S CA 0.872 59.039 58.200 -0.055 0.000 0.965 71 S CB -0.153 63.067 63.200 0.034 0.000 0.812 71 S HN 1.066 nan 8.310 nan 0.000 0.482 72 G N -1.270 107.483 108.800 -0.079 0.000 3.239 72 G HA2 0.430 4.390 3.960 -0.001 0.000 0.666 72 G HA3 0.430 4.390 3.960 -0.001 0.000 0.666 72 G C -0.181 174.684 174.900 -0.058 0.000 1.313 72 G CA -0.452 44.595 45.100 -0.089 0.000 1.001 72 G HN 0.896 nan 8.290 nan 0.000 0.573 73 G N 0.023 108.769 108.800 -0.090 0.000 3.319 73 G HA2 0.760 4.720 3.960 -0.001 0.000 0.158 73 G HA3 0.760 4.720 3.960 -0.001 0.000 0.158 73 G C -1.398 173.452 174.900 -0.084 0.000 1.205 73 G CA -0.415 44.675 45.100 -0.016 0.000 1.252 73 G HN 1.043 nan 8.290 nan 0.000 0.668 74 F N 0.941 120.832 119.950 -0.099 0.000 2.569 74 F HA 0.735 5.262 4.527 -0.000 0.000 0.312 74 F C 0.222 175.947 175.800 -0.124 0.000 1.109 74 F CA -0.490 57.455 58.000 -0.093 0.000 0.919 74 F CB 2.629 41.587 39.000 -0.070 0.000 1.211 74 F HN 0.603 nan 8.300 nan 0.000 0.446 75 A N 1.894 124.731 122.820 0.029 0.000 2.324 75 A HA 0.858 5.178 4.320 -0.001 0.000 0.330 75 A C -0.909 176.706 177.584 0.052 0.000 1.165 75 A CA -0.465 51.559 52.037 -0.022 0.000 0.813 75 A CB 0.990 19.937 19.000 -0.089 0.000 1.197 75 A HN 0.648 nan 8.150 nan 0.000 0.484 76 T N 1.833 116.398 114.554 0.019 0.000 3.050 76 T HA 0.393 4.743 4.350 -0.001 0.000 0.310 76 T C -0.760 173.950 174.700 0.017 0.000 0.978 76 T CA -0.346 61.773 62.100 0.033 0.000 1.013 76 T CB 1.092 69.974 68.868 0.023 0.000 1.000 76 T HN 0.469 nan 8.240 nan 0.000 0.447 77 V N 4.937 124.874 119.914 0.037 0.000 2.432 77 V HA 0.273 4.392 4.120 -0.001 0.000 0.271 77 V C 0.330 176.432 176.094 0.014 0.000 1.046 77 V CA -0.660 61.665 62.300 0.042 0.000 0.945 77 V CB 0.867 32.752 31.823 0.103 0.000 0.992 77 V HN 0.721 nan 8.190 nan 0.000 0.471 78 Q N 5.997 125.800 119.800 0.005 0.000 2.260 78 Q HA 0.314 4.654 4.340 -0.001 0.000 0.238 78 Q C -1.636 174.358 176.000 -0.010 0.000 0.948 78 Q CA -2.203 53.596 55.803 -0.005 0.000 0.895 78 Q CB 0.824 29.559 28.738 -0.006 0.000 1.218 78 Q HN 0.308 nan 8.270 nan 0.000 0.470 79 P HA -0.184 nan 4.420 nan 0.000 0.216 79 P C 0.338 177.631 177.300 -0.013 0.000 1.150 79 P CA 1.514 64.603 63.100 -0.019 0.000 0.843 79 P CB 0.103 31.793 31.700 -0.017 0.000 0.787 80 D N -1.423 118.973 120.400 -0.007 0.000 2.504 80 D HA 0.010 4.649 4.640 -0.001 0.000 0.243 80 D C -0.279 176.023 176.300 0.002 0.000 1.203 80 D CA -0.026 53.973 54.000 -0.003 0.000 0.847 80 D CB -0.833 39.966 40.800 -0.001 0.000 0.973 80 D HN -0.095 nan 8.370 nan 0.000 0.490 81 S N -0.443 115.259 115.700 0.002 0.000 3.486 81 S HA -0.262 4.207 4.470 -0.001 0.000 0.371 81 S C 0.092 174.701 174.600 0.014 0.000 1.001 81 S CA 0.638 58.846 58.200 0.013 0.000 1.164 81 S CB -1.483 61.726 63.200 0.016 0.000 0.911 81 S HN 0.742 nan 8.310 nan 0.000 0.472 82 Q N 0.016 119.821 119.800 0.009 0.000 2.316 82 Q HA 0.662 5.001 4.340 -0.001 0.000 0.264 82 Q C -0.770 175.230 176.000 -0.000 0.000 0.987 82 Q CA -0.909 54.897 55.803 0.005 0.000 0.852 82 Q CB 0.867 29.608 28.738 0.004 0.000 1.287 82 Q HN 0.335 nan 8.270 nan 0.000 0.448 83 L N 3.708 124.924 121.223 -0.011 0.000 2.289 83 L HA 0.442 4.781 4.340 -0.001 0.000 0.285 83 L C -1.473 175.368 176.870 -0.048 0.000 1.049 83 L CA -0.212 54.610 54.840 -0.030 0.000 0.804 83 L CB 1.405 43.434 42.059 -0.049 0.000 1.195 83 L HN 0.784 nan 8.230 nan 0.000 0.428 84 C N 5.107 124.372 119.300 -0.057 0.000 2.335 84 C HA 0.590 5.050 4.460 -0.001 0.000 0.318 84 C C -0.283 174.629 174.990 -0.129 0.000 1.150 84 C CA -0.954 58.020 59.018 -0.073 0.000 1.466 84 C CB 0.475 28.191 27.740 -0.041 0.000 2.024 84 C HN 0.525 nan 8.230 nan 0.000 0.429 85 V N 4.245 124.009 119.914 -0.250 0.000 2.398 85 V HA 0.751 4.871 4.120 -0.001 0.000 0.286 85 V C 0.351 176.182 176.094 -0.438 0.000 1.026 85 V CA -0.065 61.969 62.300 -0.443 0.000 0.868 85 V CB 1.840 33.145 31.823 -0.863 0.000 0.982 85 V HN 0.905 nan 8.190 nan 0.000 0.443 86 T N 1.731 116.122 114.554 -0.272 0.000 2.909 86 T HA 0.952 5.302 4.350 -0.001 0.000 0.299 86 T C -0.543 174.107 174.700 -0.083 0.000 1.073 86 T CA -0.213 61.805 62.100 -0.136 0.000 0.999 86 T CB 2.313 71.153 68.868 -0.046 0.000 1.098 86 T HN 1.289 nan 8.240 nan 0.000 0.477 87 A N 1.447 124.257 122.820 -0.017 0.000 2.493 87 A HA 0.748 5.068 4.320 -0.001 0.000 0.300 87 A C 0.186 177.775 177.584 0.009 0.000 1.152 87 A CA -0.877 51.165 52.037 0.008 0.000 0.643 87 A CB 0.178 19.197 19.000 0.032 0.000 1.316 87 A HN 0.674 nan 8.150 nan 0.000 0.469 88 I N 0.059 120.643 120.570 0.023 0.000 2.235 88 I HA 0.110 4.280 4.170 -0.001 0.000 0.241 88 I C 0.571 176.721 176.117 0.054 0.000 1.085 88 I CA 1.455 62.775 61.300 0.032 0.000 1.378 88 I CB -0.012 38.023 38.000 0.059 0.000 1.076 88 I HN 0.619 nan 8.210 nan 0.000 0.415 89 E N -0.262 120.002 120.200 0.106 0.000 2.287 89 E HA 0.646 4.996 4.350 -0.001 0.000 0.274 89 E C -1.031 175.656 176.600 0.145 0.000 0.896 89 E CA -0.511 56.007 56.400 0.196 0.000 0.788 89 E CB 2.108 31.957 29.700 0.248 0.000 1.244 89 E HN 0.197 nan 8.360 nan 0.000 0.408 94 E N -1.005 119.249 120.200 0.090 0.000 2.332 94 E HA 0.134 4.483 4.350 -0.001 0.000 0.202 94 E C 1.290 177.921 176.600 0.052 0.000 0.877 94 E CA 1.208 57.641 56.400 0.055 0.000 0.979 94 E CB 0.390 30.085 29.700 -0.009 0.000 0.969 94 E HN 0.589 nan 8.360 nan 0.000 0.495 95 S N -0.766 114.969 115.700 0.059 0.000 2.562 95 S HA 0.052 4.522 4.470 -0.001 0.000 0.221 95 S C 1.383 176.008 174.600 0.042 0.000 0.975 95 S CA 0.018 58.237 58.200 0.031 0.000 0.918 95 S CB -0.201 63.009 63.200 0.017 0.000 0.772 95 S HN 0.210 nan 8.310 nan 0.000 0.531 96 F N 1.845 121.799 119.950 0.007 0.000 2.694 96 F HA 0.450 4.977 4.527 -0.000 0.000 0.292 96 F C 1.309 177.114 175.800 0.007 0.000 1.121 96 F CA -0.431 57.577 58.000 0.013 0.000 1.352 96 F CB 0.177 39.195 39.000 0.031 0.000 1.107 96 F HN 0.074 nan 8.300 nan 0.000 0.597 102 K N 3.455 123.850 120.400 -0.009 0.000 2.389 102 K HA 0.638 4.957 4.320 -0.001 0.000 0.261 102 K C 0.133 176.733 176.600 -0.001 0.000 1.014 102 K CA -0.238 56.048 56.287 -0.002 0.000 0.920 102 K CB 0.636 33.138 32.500 0.002 0.000 1.149 102 K HN 0.842 nan 8.250 nan 0.000 0.444 103 N N 3.332 122.033 118.700 0.000 0.000 2.143 103 N HA 0.118 4.858 4.740 -0.001 0.000 0.222 103 N C -0.033 175.479 175.510 0.003 0.000 1.264 103 N CA -0.105 52.946 53.050 0.001 0.000 0.897 103 N CB 0.562 39.048 38.487 -0.001 0.000 1.092 103 N HN 0.355 nan 8.380 nan 0.000 0.516 104 L N 1.228 122.454 121.223 0.004 0.000 2.777 104 L HA 0.162 4.501 4.340 -0.001 0.000 0.244 104 L C 0.044 176.919 176.870 0.007 0.000 1.235 104 L CA 0.342 55.185 54.840 0.005 0.000 1.062 104 L CB -0.205 41.857 42.059 0.005 0.000 1.340 104 L HN 0.215 nan 8.230 nan 0.000 0.439 105 L N -1.909 119.319 121.223 0.008 0.000 3.039 105 L HA 0.310 4.650 4.340 -0.001 0.000 0.269 105 L C 2.006 178.882 176.870 0.009 0.000 1.169 105 L CA 0.436 55.282 54.840 0.010 0.000 0.986 105 L CB -0.219 41.848 42.059 0.013 0.000 1.377 105 L HN 0.054 nan 8.230 nan 0.000 0.575 106 A N -0.293 122.532 122.820 0.008 0.000 2.169 106 A HA 0.033 4.353 4.320 -0.001 0.000 0.212 106 A C 2.101 179.689 177.584 0.006 0.000 1.153 106 A CA 1.336 53.377 52.037 0.007 0.000 0.756 106 A CB 0.052 19.055 19.000 0.006 0.000 0.813 106 A HN 0.451 nan 8.150 nan 0.000 0.471 107 E N -1.319 118.885 120.200 0.006 0.000 2.629 107 E HA 0.263 4.613 4.350 -0.001 0.000 0.197 107 E C 1.886 178.489 176.600 0.006 0.000 0.955 107 E CA 0.561 56.965 56.400 0.005 0.000 1.191 107 E CB -0.043 29.660 29.700 0.004 0.000 1.175 107 E HN 0.316 nan 8.360 nan 0.000 0.501 108 A N 1.062 123.886 122.820 0.006 0.000 2.067 108 A HA -0.056 4.264 4.320 -0.001 0.000 0.219 108 A C 1.916 179.505 177.584 0.008 0.000 1.158 108 A CA 1.082 53.123 52.037 0.007 0.000 0.661 108 A CB -0.025 18.979 19.000 0.007 0.000 0.801 108 A HN 0.052 nan 8.150 nan 0.000 0.452 109 K N -1.126 119.279 120.400 0.009 0.000 2.312 109 K HA 0.108 4.428 4.320 -0.001 0.000 0.206 109 K C 1.841 178.447 176.600 0.010 0.000 1.121 109 K CA 0.909 57.202 56.287 0.010 0.000 0.923 109 K CB -0.377 32.130 32.500 0.012 0.000 1.162 109 K HN 0.248 nan 8.250 nan 0.000 0.478 110 K N 2.101 122.507 120.400 0.010 0.000 2.103 110 K HA -0.025 4.295 4.320 -0.001 0.000 0.207 110 K C 1.200 177.805 176.600 0.008 0.000 1.048 110 K CA 1.475 57.767 56.287 0.009 0.000 0.930 110 K CB -0.049 32.456 32.500 0.009 0.000 0.716 110 K HN 0.132 nan 8.250 nan 0.000 0.444 111 N N -0.111 118.593 118.700 0.007 0.000 2.235 111 N HA -0.016 4.724 4.740 -0.001 0.000 0.209 111 N C -0.090 175.424 175.510 0.006 0.000 1.122 111 N CA 0.043 53.097 53.050 0.006 0.000 0.845 111 N CB 0.920 39.410 38.487 0.005 0.000 1.004 111 N HN -0.047 nan 8.380 nan 0.000 0.499 112 V N 1.100 121.019 119.914 0.007 0.000 3.416 112 V HA 0.034 4.154 4.120 -0.001 0.000 0.334 112 V C 0.713 176.811 176.094 0.007 0.000 1.271 112 V CA 0.192 62.497 62.300 0.007 0.000 1.274 112 V CB -0.603 31.224 31.823 0.007 0.000 1.153 112 V HN 0.104 nan 8.190 nan 0.000 0.433 113 S N 0.415 116.119 115.700 0.007 0.000 2.525 113 S HA 0.233 4.703 4.470 -0.001 0.000 0.285 113 S C 0.242 174.845 174.600 0.006 0.000 1.283 113 S CA 0.695 58.899 58.200 0.006 0.000 1.072 113 S CB 0.682 63.885 63.200 0.006 0.000 0.867 113 S HN 0.707 nan 8.310 nan 0.000 0.492 120 A N 1.826 124.653 122.820 0.011 0.000 1.881 120 A HA 0.614 4.933 4.320 -0.001 0.000 0.210 120 A C 2.452 180.042 177.584 0.010 0.000 1.239 120 A CA 1.330 53.373 52.037 0.010 0.000 0.629 120 A CB -0.681 18.324 19.000 0.009 0.000 0.906 120 A HN 0.406 nan 8.150 nan 0.000 0.460 121 A N -0.621 122.204 122.820 0.009 0.000 2.024 121 A HA 0.118 4.438 4.320 -0.001 0.000 0.220 121 A C 1.884 179.474 177.584 0.010 0.000 1.164 121 A CA 2.260 54.302 52.037 0.009 0.000 0.643 121 A CB -0.752 18.253 19.000 0.008 0.000 0.806 121 A HN 0.787 nan 8.150 nan 0.000 0.451 122 E N -0.860 119.347 120.200 0.011 0.000 2.476 122 E HA 0.582 4.932 4.350 -0.001 0.000 0.196 122 E C 0.809 177.417 176.600 0.014 0.000 1.029 122 E CA 0.383 56.790 56.400 0.012 0.000 0.896 122 E CB -0.642 29.065 29.700 0.012 0.000 1.012 122 E HN 0.934 nan 8.360 nan 0.000 0.475 123 A N 0.494 123.322 122.820 0.013 0.000 3.052 123 A HA 0.607 4.926 4.320 -0.001 0.000 0.266 123 A C 1.311 178.904 177.584 0.015 0.000 1.855 123 A CA 0.681 52.727 52.037 0.015 0.000 1.473 123 A CB -0.861 18.148 19.000 0.014 0.000 1.038 123 A HN 0.991 nan 8.150 nan 0.000 0.619 124 A N 0.454 123.283 122.820 0.016 0.000 2.606 124 A HA 0.315 4.635 4.320 -0.001 0.000 0.230 124 A C 1.173 178.769 177.584 0.019 0.000 1.279 124 A CA 0.106 52.152 52.037 0.016 0.000 1.010 124 A CB 0.204 19.212 19.000 0.013 0.000 1.271 124 A HN 0.468 nan 8.150 nan 0.000 0.584 125 I N 0.523 121.106 120.570 0.022 0.000 2.876 125 I HA -0.109 4.061 4.170 -0.001 0.000 0.264 125 I C 2.167 178.305 176.117 0.035 0.000 1.204 125 I CA 1.036 62.352 61.300 0.026 0.000 1.485 125 I CB -1.392 36.623 38.000 0.025 0.000 1.103 125 I HN 0.426 nan 8.210 nan 0.000 0.446 126 Q N 0.748 120.568 119.800 0.032 0.000 2.084 126 Q HA -0.150 4.190 4.340 -0.001 0.000 0.202 126 Q C 2.428 178.449 176.000 0.036 0.000 0.978 126 Q CA 2.107 57.932 55.803 0.037 0.000 0.844 126 Q CB -0.180 28.575 28.738 0.030 0.000 0.898 126 Q HN 0.571 nan 8.270 nan 0.000 0.426 127 V N -1.349 118.582 119.914 0.029 0.000 2.427 127 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 127 V C 1.559 177.671 176.094 0.031 0.000 1.051 127 V CA 1.802 64.118 62.300 0.025 0.000 1.048 127 V CB -0.602 31.232 31.823 0.019 0.000 0.666 127 V HN 0.252 nan 8.190 nan 0.000 0.456 128 E N 0.625 120.847 120.200 0.037 0.000 2.274 128 E HA -0.062 4.288 4.350 -0.001 0.000 0.194 128 E C 2.228 178.868 176.600 0.068 0.000 0.996 128 E CA 1.265 57.691 56.400 0.043 0.000 0.840 128 E CB -0.076 29.646 29.700 0.037 0.000 0.772 128 E HN 0.619 nan 8.360 nan 0.000 0.491 129 V N 1.050 121.013 119.914 0.082 0.000 2.379 129 V HA -0.169 3.951 4.120 -0.001 0.000 0.243 129 V C 2.173 178.338 176.094 0.118 0.000 1.035 129 V CA 1.169 63.553 62.300 0.140 0.000 1.035 129 V CB -0.270 31.643 31.823 0.150 0.000 0.673 129 V HN 0.209 nan 8.190 nan 0.000 0.457 130 L N -0.050 121.204 121.223 0.053 0.000 2.156 130 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 130 L C 2.527 179.389 176.870 -0.013 0.000 1.095 130 L CA 1.387 56.225 54.840 -0.003 0.000 0.770 130 L CB -0.477 41.580 42.059 -0.004 0.000 0.914 130 L HN 0.407 nan 8.230 nan 0.000 0.439 131 E N 1.118 121.326 120.200 0.013 0.000 2.070 131 E HA -0.266 4.084 4.350 -0.001 0.000 0.197 131 E C 1.707 178.312 176.600 0.008 0.000 1.004 131 E CA 1.780 58.186 56.400 0.009 0.000 0.805 131 E CB 0.015 29.726 29.700 0.019 0.000 0.744 131 E HN 0.596 nan 8.360 nan 0.000 0.451 132 N N 0.667 119.387 118.700 0.034 0.000 2.422 132 N HA -0.119 4.621 4.740 -0.001 0.000 0.181 132 N C 1.950 177.466 175.510 0.009 0.000 1.080 132 N CA 0.296 53.376 53.050 0.049 0.000 0.893 132 N CB -0.181 38.369 38.487 0.105 0.000 0.973 132 N HN 0.205 nan 8.380 nan 0.000 0.456 133 L N 1.312 122.481 121.223 -0.090 0.000 2.083 133 L HA -0.071 4.269 4.340 -0.001 0.000 0.209 133 L C 2.188 178.938 176.870 -0.200 0.000 1.083 133 L CA 1.677 56.320 54.840 -0.329 0.000 0.752 133 L CB -0.647 41.152 42.059 -0.434 0.000 0.899 133 L HN 0.093 nan 8.230 nan 0.000 0.433 134 Q N -0.800 118.935 119.800 -0.109 0.000 2.224 134 Q HA -0.036 4.303 4.340 -0.001 0.000 0.203 134 Q C 0.929 176.901 176.000 -0.046 0.000 0.970 134 Q CA 0.839 56.600 55.803 -0.071 0.000 0.865 134 Q CB -0.086 28.625 28.738 -0.046 0.000 0.922 134 Q HN 0.505 nan 8.270 nan 0.000 0.445 135 S N 0.000 115.682 115.700 -0.029 0.000 2.498 135 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 135 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 135 S CB 0.000 63.210 63.200 0.017 0.000 0.593 135 S HN 0.000 nan 8.310 nan 0.000 0.517