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 1rfx_1_C DATA FIRST_RESID 6 DATA SEQUENCE CPIDEAIDKK IKQDFNSLFP NAIKNIGLNc WTVSSRGKLA ScPEGTAVLS DATA SEQUENCE cScGSAcGSW DIREEKVcHc QcARIDWTAA RccKLQVAS 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 6 C HA 0.000 nan 4.460 nan 0.000 0.325 6 C C 0.000 174.989 174.990 -0.002 0.000 1.270 6 C CA 0.000 59.016 59.018 -0.003 0.000 1.963 6 C CB 0.000 27.738 27.740 -0.004 0.000 2.134 7 P HA -0.087 nan 4.420 nan 0.000 0.218 7 P C 1.416 178.716 177.300 0.000 0.000 1.148 7 P CA 1.438 64.538 63.100 -0.001 0.000 0.822 7 P CB 0.515 32.215 31.700 -0.000 0.000 0.784 8 I N 0.010 120.581 120.570 0.000 0.000 2.277 8 I HA -0.176 3.997 4.170 0.005 0.000 0.243 8 I C 1.963 178.080 176.117 0.001 0.000 1.094 8 I CA 1.400 62.701 61.300 0.001 0.000 1.393 8 I CB -0.787 37.214 38.000 0.002 0.000 1.078 8 I HN -0.148 nan 8.210 nan 0.000 0.417 9 D N 1.428 121.828 120.400 -0.000 0.000 2.116 9 D HA -0.230 4.412 4.640 0.005 0.000 0.193 9 D C 2.371 178.670 176.300 -0.002 0.000 0.998 9 D CA 1.950 55.949 54.000 -0.001 0.000 0.836 9 D CB -0.284 40.515 40.800 -0.003 0.000 0.951 9 D HN 0.453 nan 8.370 nan 0.000 0.449 10 E N 0.575 120.773 120.200 -0.003 0.000 2.110 10 E HA -0.021 4.331 4.350 0.005 0.000 0.193 10 E C 2.095 178.694 176.600 -0.001 0.000 0.988 10 E CA 1.513 57.911 56.400 -0.004 0.000 0.804 10 E CB -0.986 28.712 29.700 -0.004 0.000 0.745 10 E HN 0.347 nan 8.360 nan 0.000 0.458 11 A N 0.438 123.259 122.820 0.001 0.000 1.902 11 A HA 0.012 4.334 4.320 0.005 0.000 0.217 11 A C 2.498 180.085 177.584 0.006 0.000 1.181 11 A CA 1.569 53.608 52.037 0.004 0.000 0.623 11 A CB -0.360 18.642 19.000 0.004 0.000 0.818 11 A HN 0.512 nan 8.150 nan 0.000 0.443 12 I N -0.399 120.175 120.570 0.006 0.000 2.286 12 I HA -0.184 3.989 4.170 0.005 0.000 0.245 12 I C 1.810 177.932 176.117 0.008 0.000 1.104 12 I CA 1.197 62.502 61.300 0.008 0.000 1.397 12 I CB -0.419 37.586 38.000 0.007 0.000 1.072 12 I HN 0.216 nan 8.210 nan 0.000 0.417 13 D N 0.696 121.097 120.400 0.002 0.000 2.123 13 D HA -0.196 4.447 4.640 0.005 0.000 0.196 13 D C 2.256 178.555 176.300 -0.001 0.000 0.992 13 D CA 1.137 55.134 54.000 -0.004 0.000 0.833 13 D CB -0.169 40.624 40.800 -0.012 0.000 0.954 13 D HN 0.051 nan 8.370 nan 0.000 0.455 14 K N 0.726 121.127 120.400 0.002 0.000 2.057 14 K HA -0.154 4.169 4.320 0.005 0.000 0.207 14 K C 1.989 178.600 176.600 0.018 0.000 1.049 14 K CA 1.499 57.789 56.287 0.006 0.000 0.931 14 K CB -0.216 32.288 32.500 0.006 0.000 0.714 14 K HN 0.014 nan 8.250 nan 0.000 0.440 15 K N 0.854 121.266 120.400 0.020 0.000 2.057 15 K HA 0.098 4.421 4.320 0.005 0.000 0.206 15 K C 1.995 178.622 176.600 0.044 0.000 1.050 15 K CA 1.915 58.219 56.287 0.029 0.000 0.935 15 K CB -0.564 31.950 32.500 0.024 0.000 0.715 15 K HN 0.439 nan 8.250 nan 0.000 0.439 16 I N 0.560 121.154 120.570 0.041 0.000 2.208 16 I HA -0.323 3.850 4.170 0.005 0.000 0.245 16 I C 2.450 178.623 176.117 0.092 0.000 1.097 16 I CA 1.512 62.849 61.300 0.062 0.000 1.363 16 I CB -0.341 37.682 38.000 0.038 0.000 1.051 16 I HN 0.138 nan 8.210 nan 0.000 0.413 17 K N 0.540 120.972 120.400 0.054 0.000 2.057 17 K HA -0.180 4.143 4.320 0.005 0.000 0.206 17 K C 1.974 178.643 176.600 0.115 0.000 1.050 17 K CA 1.629 57.951 56.287 0.057 0.000 0.935 17 K CB -0.449 32.051 32.500 -0.000 0.000 0.715 17 K HN 0.501 nan 8.250 nan 0.000 0.439 18 Q N -0.022 119.826 119.800 0.081 0.000 2.084 18 Q HA -0.135 4.208 4.340 0.005 0.000 0.202 18 Q C 2.078 178.134 176.000 0.095 0.000 0.978 18 Q CA 2.022 57.871 55.803 0.077 0.000 0.844 18 Q CB -0.252 28.515 28.738 0.049 0.000 0.898 18 Q HN 0.496 nan 8.270 nan 0.000 0.426 19 D N 0.035 120.494 120.400 0.099 0.000 2.117 19 D HA -0.139 4.503 4.640 0.005 0.000 0.197 19 D C 1.413 177.784 176.300 0.117 0.000 0.987 19 D CA 0.731 54.785 54.000 0.090 0.000 0.829 19 D CB -0.240 40.608 40.800 0.079 0.000 0.961 19 D HN 0.126 nan 8.370 nan 0.000 0.460 20 F N 1.603 121.575 119.950 0.037 0.000 2.069 20 F HA -0.223 4.306 4.527 0.002 0.000 0.298 20 F C 1.935 177.784 175.800 0.081 0.000 1.113 20 F CA 1.304 59.337 58.000 0.055 0.000 1.214 20 F CB -0.131 38.880 39.000 0.018 0.000 0.978 20 F HN -0.126 nan 8.300 nan 0.000 0.474 21 N N -0.188 118.672 118.700 0.268 0.000 2.166 21 N HA -0.184 4.559 4.740 0.005 0.000 0.186 21 N C 2.136 177.699 175.510 0.088 0.000 1.019 21 N CA 1.380 54.533 53.050 0.172 0.000 0.856 21 N CB -0.818 37.756 38.487 0.145 0.000 0.993 21 N HN 0.321 nan 8.380 nan 0.000 0.426 22 S N 0.334 116.072 115.700 0.063 0.000 2.356 22 S HA 0.065 4.538 4.470 0.005 0.000 0.223 22 S C 1.811 176.412 174.600 0.003 0.000 1.032 22 S CA 0.728 58.948 58.200 0.034 0.000 1.005 22 S CB -0.089 63.129 63.200 0.030 0.000 0.867 22 S HN 0.228 nan 8.310 nan 0.000 0.449 23 L N -0.100 121.104 121.223 -0.033 0.000 2.375 23 L HA 0.154 4.496 4.340 0.005 0.000 0.215 23 L C 2.049 178.841 176.870 -0.129 0.000 1.108 23 L CA 0.370 55.164 54.840 -0.077 0.000 0.830 23 L CB -0.394 41.616 42.059 -0.081 0.000 0.959 23 L HN 0.357 nan 8.230 nan 0.000 0.457 24 F N 2.381 122.123 119.950 -0.347 0.000 2.102 24 F HA -0.105 4.424 4.527 0.004 0.000 0.298 24 F C -0.550 175.136 175.800 -0.190 0.000 1.105 24 F CA 1.452 59.211 58.000 -0.401 0.000 1.239 24 F CB -1.353 37.328 39.000 -0.532 0.000 0.991 24 F HN 0.025 nan 8.300 nan 0.000 0.474 25 P HA -0.190 nan 4.420 nan 0.000 0.215 25 P C 1.130 178.287 177.300 -0.237 0.000 1.157 25 P CA 1.931 64.908 63.100 -0.205 0.000 0.874 25 P CB -0.121 31.560 31.700 -0.032 0.000 0.790 26 N N -0.919 117.680 118.700 -0.169 0.000 2.244 26 N HA -0.062 4.681 4.740 0.005 0.000 0.183 26 N C 1.666 177.071 175.510 -0.174 0.000 1.016 26 N CA 1.303 54.270 53.050 -0.139 0.000 0.866 26 N CB -0.733 37.700 38.487 -0.090 0.000 0.980 26 N HN 0.055 nan 8.380 nan 0.000 0.430 27 A N 0.704 123.382 122.820 -0.236 0.000 1.930 27 A HA -0.003 4.320 4.320 0.005 0.000 0.217 27 A C 2.089 179.513 177.584 -0.266 0.000 1.175 27 A CA 0.731 52.632 52.037 -0.228 0.000 0.627 27 A CB -0.351 18.507 19.000 -0.236 0.000 0.815 27 A HN 0.290 nan 8.150 nan 0.000 0.443 28 I N -0.293 120.027 120.570 -0.417 0.000 3.793 28 I HA -0.047 4.126 4.170 0.005 0.000 0.315 28 I C 2.089 178.073 176.117 -0.223 0.000 1.275 28 I CA 0.650 61.727 61.300 -0.372 0.000 1.214 28 I CB -0.077 37.535 38.000 -0.646 0.000 1.018 28 I HN 0.471 nan 8.210 nan 0.000 0.439 29 K N -0.183 120.106 120.400 -0.186 0.000 2.280 29 K HA -0.129 4.194 4.320 0.005 0.000 0.202 29 K C 0.951 177.504 176.600 -0.079 0.000 1.047 29 K CA 1.269 57.486 56.287 -0.117 0.000 0.942 29 K CB -0.200 32.242 32.500 -0.097 0.000 0.739 29 K HN 0.266 nan 8.250 nan 0.000 0.457 30 N N 0.715 119.369 118.700 -0.077 0.000 2.280 30 N HA 0.100 4.843 4.740 0.005 0.000 0.192 30 N C 0.095 175.584 175.510 -0.036 0.000 1.109 30 N CA -0.017 53.004 53.050 -0.049 0.000 0.855 30 N CB 0.375 38.836 38.487 -0.043 0.000 0.974 30 N HN 0.284 nan 8.380 nan 0.000 0.482 31 I N 0.694 121.238 120.570 -0.044 0.000 2.474 31 I HA 0.381 4.554 4.170 0.005 0.000 0.287 31 I C 0.277 176.386 176.117 -0.013 0.000 1.048 31 I CA -0.025 61.262 61.300 -0.023 0.000 1.383 31 I CB 0.668 38.654 38.000 -0.023 0.000 1.412 31 I HN -0.023 nan 8.210 nan 0.000 0.531 32 G N 6.392 115.194 108.800 0.003 0.000 2.660 32 G HA2 0.449 4.412 3.960 0.005 0.000 0.290 32 G HA3 0.449 4.412 3.960 0.005 0.000 0.290 32 G C -2.071 172.842 174.900 0.023 0.000 1.432 32 G CA -0.847 44.259 45.100 0.010 0.000 0.807 32 G HN 0.555 nan 8.290 nan 0.000 0.485 33 L N 1.234 122.470 121.223 0.022 0.000 2.281 33 L HA 0.488 4.831 4.340 0.005 0.000 0.285 33 L C 0.271 177.166 176.870 0.043 0.000 1.074 33 L CA -0.593 54.261 54.840 0.024 0.000 0.817 33 L CB 0.889 42.953 42.059 0.008 0.000 1.168 33 L HN 0.594 nan 8.230 nan 0.000 0.434 34 N N 4.457 123.201 118.700 0.074 0.000 2.372 34 N HA 0.453 5.196 4.740 0.005 0.000 0.285 34 N C -1.583 174.014 175.510 0.144 0.000 1.008 34 N CA -0.603 52.533 53.050 0.144 0.000 0.880 34 N CB 0.995 39.609 38.487 0.211 0.000 1.239 34 N HN 0.577 nan 8.380 nan 0.000 0.484 35 c N 3.079 121.762 118.600 0.138 0.000 2.561 35 c HA 0.731 5.304 4.570 0.005 0.000 0.319 35 c C -0.866 173.358 174.090 0.224 0.000 1.198 35 c CA -0.676 55.645 56.329 -0.014 0.000 1.665 35 c CB 0.008 42.477 42.510 -0.069 0.000 2.258 35 c HN 0.968 nan 8.230 nan 0.000 0.493 36 W N -0.001 121.293 121.300 -0.010 0.000 3.018 36 W HA 0.719 5.382 4.660 0.004 0.000 0.352 36 W C -1.116 175.395 176.519 -0.013 0.000 1.230 36 W CA -0.665 56.675 57.345 -0.009 0.000 1.162 36 W CB 0.382 29.839 29.460 -0.005 0.000 1.483 36 W HN 0.405 nan 8.180 nan 0.000 0.584 37 T N 1.833 116.512 114.554 0.209 0.000 2.823 37 T HA 0.539 4.891 4.350 0.005 0.000 0.279 37 T C -1.097 173.717 174.700 0.189 0.000 0.998 37 T CA -0.496 61.654 62.100 0.084 0.000 0.994 37 T CB 1.435 70.343 68.868 0.067 0.000 0.960 37 T HN 0.374 nan 8.240 nan 0.000 0.448 38 V N 3.516 123.492 119.914 0.104 0.000 2.357 38 V HA 0.478 4.601 4.120 0.005 0.000 0.284 38 V C -0.034 176.112 176.094 0.086 0.000 1.018 38 V CA -0.601 61.775 62.300 0.125 0.000 0.841 38 V CB 1.533 33.418 31.823 0.103 0.000 0.991 38 V HN 0.950 nan 8.190 nan 0.000 0.437 39 S N 3.200 118.979 115.700 0.132 0.000 2.472 39 S HA 0.777 5.250 4.470 0.005 0.000 0.303 39 S C -0.312 174.334 174.600 0.078 0.000 1.099 39 S CA -0.590 57.725 58.200 0.192 0.000 1.077 39 S CB 1.763 65.188 63.200 0.374 0.000 1.031 39 S HN 0.736 nan 8.310 nan 0.000 0.487 40 S N 1.404 117.063 115.700 -0.068 0.000 2.546 40 S HA 0.454 4.927 4.470 0.005 0.000 0.274 40 S C -0.524 173.612 174.600 -0.772 0.000 1.121 40 S CA -0.983 56.991 58.200 -0.376 0.000 0.887 40 S CB 1.375 64.455 63.200 -0.201 0.000 1.094 40 S HN 0.589 nan 8.310 nan 0.000 0.474 41 R N 1.102 120.896 120.500 -1.176 0.000 2.623 41 R HA 0.487 4.830 4.340 0.005 0.000 0.271 41 R C 1.058 177.070 176.300 -0.479 0.000 1.043 41 R CA 1.266 56.687 56.100 -1.131 0.000 1.083 41 R CB 0.014 29.843 30.300 -0.785 0.000 0.974 41 R HN 1.023 nan 8.270 nan 0.000 0.436 42 G N 1.684 110.307 108.800 -0.295 0.000 2.512 42 G HA2 -0.255 3.708 3.960 0.005 0.000 0.210 42 G HA3 -0.255 3.708 3.960 0.005 0.000 0.210 42 G C -0.128 174.741 174.900 -0.052 0.000 1.295 42 G CA -0.313 44.717 45.100 -0.118 0.000 0.934 42 G HN 0.584 nan 8.290 nan 0.000 0.554 43 K N -0.344 120.054 120.400 -0.004 0.000 2.374 43 K HA 0.389 4.711 4.320 0.005 0.000 0.196 43 K C 0.434 177.077 176.600 0.072 0.000 1.023 43 K CA 0.271 56.580 56.287 0.035 0.000 1.103 43 K CB 0.365 32.916 32.500 0.084 0.000 0.848 43 K HN 0.342 nan 8.250 nan 0.000 0.528 44 L N 0.637 121.882 121.223 0.037 0.000 2.386 44 L HA 0.584 4.927 4.340 0.005 0.000 0.271 44 L C -1.040 175.824 176.870 -0.009 0.000 0.993 44 L CA -1.001 53.865 54.840 0.044 0.000 0.819 44 L CB 2.141 44.226 42.059 0.043 0.000 1.294 44 L HN -0.150 nan 8.230 nan 0.000 0.414 45 A N 1.695 124.511 122.820 -0.007 0.000 2.375 45 A HA 0.757 5.080 4.320 0.005 0.000 0.295 45 A C -0.804 176.771 177.584 -0.016 0.000 1.066 45 A CA -0.407 51.617 52.037 -0.021 0.000 0.722 45 A CB 1.607 20.591 19.000 -0.027 0.000 1.206 45 A HN 0.548 nan 8.150 nan 0.000 0.435 46 S N 0.812 116.509 115.700 -0.006 0.000 2.489 46 S HA 0.431 4.904 4.470 0.005 0.000 0.291 46 S C -0.009 174.598 174.600 0.010 0.000 1.151 46 S CA -0.380 57.821 58.200 0.001 0.000 1.082 46 S CB 0.790 63.995 63.200 0.008 0.000 1.019 46 S HN 0.780 nan 8.310 nan 0.000 0.492 47 c N 5.258 123.856 118.600 -0.004 0.000 2.536 47 c HA 0.437 5.009 4.570 0.005 0.000 0.396 47 c C -1.782 172.340 174.090 0.054 0.000 1.279 47 c CA -1.311 55.022 56.329 0.005 0.000 2.148 47 c CB -0.119 42.353 42.510 -0.064 0.000 2.584 47 c HN 0.610 nan 8.230 nan 0.000 0.579 48 P HA 0.100 nan 4.420 nan 0.000 0.272 48 P C -0.327 177.033 177.300 0.100 0.000 1.230 48 P CA 0.012 63.188 63.100 0.128 0.000 0.788 48 P CB 0.377 32.199 31.700 0.203 0.000 0.949 49 E N 0.431 120.676 120.200 0.075 0.000 2.442 49 E HA 0.174 4.527 4.350 0.005 0.000 0.262 49 E C 1.422 178.070 176.600 0.079 0.000 1.004 49 E CA 1.160 57.596 56.400 0.059 0.000 0.928 49 E CB -0.272 29.454 29.700 0.043 0.000 0.937 49 E HN 0.840 nan 8.360 nan 0.000 0.446 50 G N 2.179 111.019 108.800 0.066 0.000 2.176 50 G HA2 -0.262 3.701 3.960 0.005 0.000 0.253 50 G HA3 -0.262 3.701 3.960 0.005 0.000 0.253 50 G C 0.413 175.367 174.900 0.091 0.000 0.979 50 G CA 0.615 45.761 45.100 0.077 0.000 0.641 50 G HN 0.764 nan 8.290 nan 0.000 0.530 51 T N -2.336 112.260 114.554 0.069 0.000 2.916 51 T HA 0.911 5.264 4.350 0.005 0.000 0.292 51 T C -0.177 174.497 174.700 -0.044 0.000 1.064 51 T CA 0.333 62.435 62.100 0.003 0.000 1.011 51 T CB 2.378 71.217 68.868 -0.048 0.000 1.152 51 T HN 1.760 nan 8.240 nan 0.000 0.510 52 A N 1.137 123.902 122.820 -0.092 0.000 2.340 52 A HA 0.732 5.055 4.320 0.005 0.000 0.331 52 A C -0.289 177.218 177.584 -0.129 0.000 1.140 52 A CA -0.869 51.120 52.037 -0.080 0.000 0.801 52 A CB 1.242 20.209 19.000 -0.055 0.000 1.234 52 A HN 0.905 nan 8.150 nan 0.000 0.469 53 V N 3.127 122.985 119.914 -0.095 0.000 2.408 53 V HA 0.141 4.264 4.120 0.005 0.000 0.267 53 V C 0.476 176.515 176.094 -0.091 0.000 1.047 53 V CA 0.093 62.322 62.300 -0.117 0.000 0.937 53 V CB 0.628 32.401 31.823 -0.083 0.000 0.999 53 V HN 0.831 nan 8.190 nan 0.000 0.472 54 L N 3.756 124.903 121.223 -0.126 0.000 2.515 54 L HA 0.358 4.701 4.340 0.005 0.000 0.223 54 L C 0.898 177.725 176.870 -0.071 0.000 1.079 54 L CA 1.054 55.847 54.840 -0.079 0.000 0.857 54 L CB 0.438 42.443 42.059 -0.090 0.000 1.050 54 L HN 0.738 nan 8.230 nan 0.000 0.476 55 S N -2.283 113.307 115.700 -0.183 0.000 2.567 55 S HA 0.621 5.094 4.470 0.005 0.000 0.270 55 S C -1.636 172.612 174.600 -0.587 0.000 1.152 55 S CA -0.761 57.257 58.200 -0.303 0.000 0.835 55 S CB 0.844 63.947 63.200 -0.162 0.000 1.115 55 S HN -0.042 nan 8.310 nan 0.000 0.459 56 c N 2.302 120.246 118.600 -1.094 0.000 2.802 56 c HA 0.972 5.545 4.570 0.005 0.000 0.307 56 c C -0.346 173.235 174.090 -0.848 0.000 1.222 56 c CA -0.657 55.021 56.329 -1.086 0.000 1.580 56 c CB 1.238 42.801 42.510 -1.578 0.000 2.119 56 c HN 0.957 nan 8.230 nan 0.000 0.479 57 S N 0.104 115.539 115.700 -0.442 0.000 2.549 57 S HA 0.811 5.284 4.470 0.005 0.000 0.280 57 S C -1.127 173.418 174.600 -0.092 0.000 1.109 57 S CA -0.546 57.535 58.200 -0.198 0.000 0.905 57 S CB 0.989 64.131 63.200 -0.096 0.000 1.081 57 S HN 0.830 nan 8.310 nan 0.000 0.477 58 c N 1.721 120.324 118.600 0.005 0.000 2.456 58 c HA 0.860 5.433 4.570 0.005 0.000 0.325 58 c C 1.227 175.352 174.090 0.059 0.000 1.217 58 c CA -0.593 55.763 56.329 0.045 0.000 1.687 58 c CB 0.793 43.353 42.510 0.083 0.000 2.270 58 c HN 1.170 nan 8.230 nan 0.000 0.499 59 G N 2.050 110.901 108.800 0.086 0.000 2.254 59 G HA2 0.372 4.334 3.960 0.005 0.000 0.253 59 G HA3 0.372 4.334 3.960 0.005 0.000 0.253 59 G C 0.201 175.137 174.900 0.060 0.000 1.246 59 G CA 0.460 45.612 45.100 0.087 0.000 0.946 59 G HN 1.274 nan 8.290 nan 0.000 0.474 60 S N 0.438 116.160 115.700 0.036 0.000 3.634 60 S HA 0.060 4.533 4.470 0.005 0.000 0.501 60 S C 1.148 175.766 174.600 0.031 0.000 0.789 60 S CA 0.963 59.179 58.200 0.028 0.000 1.378 60 S CB -1.515 61.703 63.200 0.031 0.000 0.896 60 S HN 2.706 nan 8.310 nan 0.000 0.703 61 A N -1.149 121.689 122.820 0.029 0.000 3.009 61 A HA -0.147 4.176 4.320 0.005 0.000 0.264 61 A C 0.561 178.165 177.584 0.034 0.000 1.408 61 A CA 0.598 52.651 52.037 0.028 0.000 0.789 61 A CB -2.057 16.955 19.000 0.020 0.000 1.040 61 A HN 2.040 nan 8.150 nan 0.000 0.576 62 c N -0.014 118.615 118.600 0.049 0.000 2.346 62 c HA 0.672 5.245 4.570 0.005 0.000 0.326 62 c C 1.551 175.699 174.090 0.096 0.000 1.224 62 c CA 0.374 56.737 56.329 0.058 0.000 1.408 62 c CB 0.361 42.905 42.510 0.056 0.000 2.089 62 c HN 1.333 nan 8.230 nan 0.000 0.456 63 G N 3.154 111.999 108.800 0.074 0.000 3.088 63 G HA2 0.182 4.144 3.960 0.005 0.000 0.217 63 G HA3 0.182 4.144 3.960 0.005 0.000 0.217 63 G C 0.393 175.308 174.900 0.025 0.000 1.159 63 G CA 0.180 45.333 45.100 0.089 0.000 0.760 63 G HN 0.680 nan 8.290 nan 0.000 0.550 64 S N 1.845 117.556 115.700 0.018 0.000 2.448 64 S HA 0.554 5.027 4.470 0.005 0.000 0.320 64 S C -0.754 173.857 174.600 0.019 0.000 1.071 64 S CA -0.853 57.296 58.200 -0.084 0.000 1.113 64 S CB 0.423 63.589 63.200 -0.057 0.000 0.972 64 S HN 0.476 nan 8.310 nan 0.000 0.465 65 W N 2.595 123.872 121.300 -0.038 0.000 3.062 65 W HA 0.688 5.351 4.660 0.004 0.000 0.336 65 W C -1.412 175.110 176.519 0.005 0.000 1.224 65 W CA -0.921 56.396 57.345 -0.046 0.000 1.159 65 W CB 0.870 30.306 29.460 -0.040 0.000 1.454 65 W HN 0.559 nan 8.180 nan 0.000 0.569 66 D N -0.052 120.605 120.400 0.429 0.000 2.570 66 D HA 0.627 5.269 4.640 0.005 0.000 0.244 66 D C -1.406 175.133 176.300 0.398 0.000 1.178 66 D CA -0.638 53.573 54.000 0.352 0.000 0.881 66 D CB 2.564 43.480 40.800 0.193 0.000 1.453 66 D HN 0.348 nan 8.370 nan 0.000 0.447 67 I N 0.510 121.258 120.570 0.296 0.000 2.378 67 I HA 0.324 4.496 4.170 0.005 0.000 0.291 67 I C 0.219 176.408 176.117 0.121 0.000 0.992 67 I CA -0.772 60.647 61.300 0.198 0.000 1.154 67 I CB 1.587 39.694 38.000 0.179 0.000 1.315 67 I HN 0.054 nan 8.210 nan 0.000 0.448 68 R N 5.599 126.151 120.500 0.086 0.000 2.297 68 R HA 0.283 4.625 4.340 0.005 0.000 0.308 68 R C -0.070 176.248 176.300 0.030 0.000 1.029 68 R CA -0.558 55.568 56.100 0.042 0.000 0.929 68 R CB 0.732 31.040 30.300 0.013 0.000 1.046 68 R HN 0.502 nan 8.270 nan 0.000 0.461 69 E N 2.750 122.964 120.200 0.022 0.000 2.494 69 E HA -0.259 4.094 4.350 0.005 0.000 0.249 69 E C -0.523 176.089 176.600 0.019 0.000 1.184 69 E CA 1.010 57.420 56.400 0.016 0.000 0.727 69 E CB -0.960 28.745 29.700 0.009 0.000 1.281 69 E HN 0.784 nan 8.360 nan 0.000 0.405 70 E N -1.504 118.712 120.200 0.027 0.000 2.539 70 E HA -0.276 4.077 4.350 0.005 0.000 0.253 70 E C 0.937 177.545 176.600 0.012 0.000 1.145 70 E CA 1.770 58.185 56.400 0.024 0.000 0.738 70 E CB -1.173 28.539 29.700 0.019 0.000 1.308 70 E HN 0.709 nan 8.360 nan 0.000 0.409 71 K N -0.813 119.595 120.400 0.013 0.000 2.711 71 K HA 0.119 4.441 4.320 0.005 0.000 0.197 71 K C -0.150 176.449 176.600 -0.001 0.000 1.535 71 K CA 0.498 56.787 56.287 0.003 0.000 1.170 71 K CB 1.173 33.678 32.500 0.008 0.000 1.596 71 K HN -0.038 nan 8.250 nan 0.000 0.584 72 V N 2.288 122.210 119.914 0.014 0.000 2.407 72 V HA 0.301 4.423 4.120 0.005 0.000 0.291 72 V C -0.284 175.836 176.094 0.044 0.000 1.018 72 V CA -1.046 61.266 62.300 0.019 0.000 0.842 72 V CB 1.083 32.920 31.823 0.024 0.000 0.996 72 V HN 0.242 nan 8.190 nan 0.000 0.426 73 c N 5.201 123.806 118.600 0.009 0.000 2.632 73 c HA 0.250 4.823 4.570 0.005 0.000 0.415 73 c C 0.471 174.628 174.090 0.113 0.000 1.332 73 c CA -0.094 56.244 56.329 0.014 0.000 1.874 73 c CB -1.015 41.418 42.510 -0.128 0.000 2.596 73 c HN 0.940 nan 8.230 nan 0.000 0.590 74 H N 2.871 121.990 119.070 0.080 0.000 2.727 74 H HA 0.346 4.905 4.556 0.005 0.000 0.330 74 H C -1.051 174.365 175.328 0.145 0.000 0.986 74 H CA -0.543 55.557 56.048 0.087 0.000 1.251 74 H CB 1.020 30.829 29.762 0.079 0.000 1.493 74 H HN 0.688 nan 8.280 nan 0.000 0.515 75 c N 4.810 123.238 118.600 -0.288 0.000 2.415 75 c HA 0.111 4.684 4.570 0.005 0.000 0.369 75 c C 1.634 175.439 174.090 -0.474 0.000 1.279 75 c CA -0.287 55.910 56.329 -0.219 0.000 1.886 75 c CB 0.756 43.230 42.510 -0.061 0.000 2.468 75 c HN 0.879 nan 8.230 nan 0.000 0.553 76 Q N 0.892 120.521 119.800 -0.285 0.000 2.339 76 Q HA 0.034 4.377 4.340 0.005 0.000 0.205 76 Q C 0.783 176.740 176.000 -0.073 0.000 0.925 76 Q CA 0.476 56.145 55.803 -0.224 0.000 0.898 76 Q CB 0.171 28.863 28.738 -0.077 0.000 1.013 76 Q HN 0.832 nan 8.270 nan 0.000 0.504 77 c N 1.845 120.421 118.600 -0.040 0.000 2.689 77 c HA 0.413 4.986 4.570 0.005 0.000 0.409 77 c C 1.002 175.095 174.090 0.005 0.000 1.293 77 c CA -1.232 55.094 56.329 -0.005 0.000 2.136 77 c CB -0.291 42.224 42.510 0.008 0.000 2.719 77 c HN 0.428 nan 8.230 nan 0.000 0.644 78 A N 2.061 124.890 122.820 0.015 0.000 2.477 78 A HA 0.480 4.802 4.320 0.005 0.000 0.246 78 A C 1.052 178.650 177.584 0.024 0.000 1.078 78 A CA 0.047 52.097 52.037 0.022 0.000 0.770 78 A CB -0.183 18.830 19.000 0.021 0.000 1.011 78 A HN 1.069 nan 8.150 nan 0.000 0.494 79 R N -0.550 119.967 120.500 0.028 0.000 3.654 79 R HA -0.164 4.179 4.340 0.005 0.000 0.302 79 R C -0.067 176.258 176.300 0.041 0.000 1.166 79 R CA 0.797 56.916 56.100 0.033 0.000 0.810 79 R CB -2.008 28.310 30.300 0.030 0.000 1.323 79 R HN 1.057 nan 8.270 nan 0.000 0.478 80 I N -0.463 120.131 120.570 0.040 0.000 2.575 80 I HA 0.166 4.339 4.170 0.005 0.000 0.285 80 I C 1.050 177.216 176.117 0.082 0.000 1.085 80 I CA 0.041 61.375 61.300 0.057 0.000 1.403 80 I CB 1.013 39.039 38.000 0.043 0.000 1.409 80 I HN 0.142 nan 8.210 nan 0.000 0.557 81 D N 4.763 125.247 120.400 0.141 0.000 2.216 81 D HA 0.058 4.701 4.640 0.005 0.000 0.208 81 D C -0.640 175.849 176.300 0.314 0.000 0.960 81 D CA 0.796 54.939 54.000 0.237 0.000 0.861 81 D CB -0.144 40.839 40.800 0.305 0.000 0.985 81 D HN 0.595 nan 8.370 nan 0.000 0.493 82 W N -0.480 120.819 121.300 -0.002 0.000 3.217 82 W HA 0.531 5.194 4.660 0.005 0.000 0.323 82 W C -1.053 175.456 176.519 -0.016 0.000 1.216 82 W CA -0.603 56.738 57.345 -0.006 0.000 1.194 82 W CB 1.931 31.387 29.460 -0.006 0.000 1.397 82 W HN -0.433 nan 8.180 nan 0.000 0.537 83 T N 2.112 116.757 114.554 0.152 0.000 2.863 83 T HA 0.830 5.183 4.350 0.005 0.000 0.285 83 T C -0.895 173.848 174.700 0.071 0.000 1.009 83 T CA -0.574 61.567 62.100 0.069 0.000 0.989 83 T CB 1.584 70.455 68.868 0.006 0.000 1.004 83 T HN 0.485 nan 8.240 nan 0.000 0.455 84 A N 1.697 124.523 122.820 0.009 0.000 2.374 84 A HA 0.884 5.207 4.320 0.005 0.000 0.305 84 A C -0.494 177.018 177.584 -0.119 0.000 1.053 84 A CA -0.853 51.177 52.037 -0.012 0.000 0.726 84 A CB 1.165 20.176 19.000 0.019 0.000 1.229 84 A HN 1.061 nan 8.150 nan 0.000 0.431 85 A N 1.687 124.441 122.820 -0.109 0.000 2.317 85 A HA 0.761 5.084 4.320 0.005 0.000 0.327 85 A C -0.028 177.446 177.584 -0.184 0.000 1.178 85 A CA -0.694 51.236 52.037 -0.177 0.000 0.817 85 A CB 0.660 19.576 19.000 -0.141 0.000 1.189 85 A HN 0.774 nan 8.150 nan 0.000 0.489 86 R N 1.481 121.841 120.500 -0.234 0.000 2.204 86 R HA 0.495 4.838 4.340 0.005 0.000 0.341 86 R C -1.409 174.691 176.300 -0.333 0.000 1.035 86 R CA -0.044 55.907 56.100 -0.249 0.000 0.887 86 R CB -0.155 30.029 30.300 -0.194 0.000 1.114 86 R HN 0.715 nan 8.270 nan 0.000 0.473 87 c N 3.820 122.096 118.600 -0.539 0.000 2.355 87 c HA 0.694 5.267 4.570 0.005 0.000 0.332 87 c C -0.279 173.245 174.090 -0.944 0.000 1.255 87 c CA -0.738 55.175 56.329 -0.694 0.000 1.792 87 c CB 0.254 42.268 42.510 -0.827 0.000 2.300 87 c HN 0.798 nan 8.230 nan 0.000 0.515 88 c N 2.653 120.889 118.600 -0.606 0.000 2.898 88 c HA 0.891 5.464 4.570 0.005 0.000 0.304 88 c C -0.477 173.475 174.090 -0.230 0.000 1.237 88 c CA -0.852 55.216 56.329 -0.436 0.000 1.529 88 c CB 1.687 44.062 42.510 -0.225 0.000 2.021 88 c HN 1.034 nan 8.230 nan 0.000 0.474 89 K N 0.858 121.219 120.400 -0.065 0.000 2.509 89 K HA 0.796 5.119 4.320 0.005 0.000 0.266 89 K C -1.719 174.915 176.600 0.058 0.000 0.987 89 K CA -0.718 55.593 56.287 0.039 0.000 0.868 89 K CB 1.033 33.620 32.500 0.145 0.000 1.421 89 K HN 0.576 nan 8.250 nan 0.000 0.444 90 L N 1.511 122.764 121.223 0.049 0.000 2.349 90 L HA 0.331 4.673 4.340 0.005 0.000 0.275 90 L C -0.184 176.718 176.870 0.055 0.000 1.115 90 L CA -0.354 54.513 54.840 0.044 0.000 0.820 90 L CB 1.212 43.290 42.059 0.033 0.000 1.135 90 L HN 0.655 nan 8.230 nan 0.000 0.445 91 Q N 1.745 121.573 119.800 0.047 0.000 2.347 91 Q HA 0.519 4.862 4.340 0.005 0.000 0.271 91 Q C -1.628 174.385 176.000 0.022 0.000 1.064 91 Q CA -0.631 55.198 55.803 0.043 0.000 0.800 91 Q CB 2.848 31.620 28.738 0.056 0.000 1.304 91 Q HN 0.404 nan 8.270 nan 0.000 0.438 92 V N 3.311 123.234 119.914 0.014 0.000 2.370 92 V HA 0.777 4.900 4.120 0.005 0.000 0.283 92 V C 0.200 176.293 176.094 -0.002 0.000 1.023 92 V CA 0.546 62.847 62.300 0.001 0.000 0.857 92 V CB 0.264 32.086 31.823 -0.001 0.000 0.985 92 V HN 1.108 nan 8.190 nan 0.000 0.443 93 A N 5.122 127.937 122.820 -0.008 0.000 6.365 93 A HA -0.103 4.220 4.320 0.005 0.000 0.240 93 A C 0.451 178.031 177.584 -0.008 0.000 2.238 93 A CA 0.630 52.660 52.037 -0.012 0.000 0.699 93 A CB -1.800 17.191 19.000 -0.015 0.000 0.959 93 A HN 0.904 nan 8.150 nan 0.000 0.362 94 S N 0.000 115.694 115.700 -0.010 0.000 2.498 94 S HA 0.000 4.473 4.470 0.005 0.000 0.327 94 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 94 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 94 S HN 0.000 nan 8.310 nan 0.000 0.517