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 1rh7_1_C DATA FIRST_RESID 2 DATA SEQUENCE CSFESLVDQR IKEALSRQEP KTIScTSVTS SGRLAScPAG MVVTGcAcGY DATA SEQUENCE GcGSWDIRNG NTcHcQcSVM DWASARccRM A 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 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 174.990 174.990 0.001 0.000 1.270 2 C CA 0.000 59.018 59.018 0.001 0.000 1.963 2 C CB 0.000 27.740 27.740 0.000 0.000 2.134 3 S N 0.424 116.124 115.700 0.001 0.000 2.658 3 S HA 0.505 4.976 4.470 0.002 0.000 0.312 3 S C 0.510 175.110 174.600 0.001 0.000 1.006 3 S CA -0.048 58.153 58.200 0.001 0.000 0.855 3 S CB -0.259 62.941 63.200 0.001 0.000 1.053 3 S HN 1.624 nan 8.310 nan 0.000 0.455 4 F N 0.395 120.345 119.950 0.001 0.000 2.147 4 F HA 0.166 4.694 4.527 0.002 0.000 0.301 4 F C 2.233 178.033 175.800 0.001 0.000 1.084 4 F CA 3.037 61.038 58.000 0.001 0.000 1.268 4 F CB -1.843 37.158 39.000 0.001 0.000 1.009 4 F HN 1.188 nan 8.300 nan 0.000 0.486 5 E N -0.683 119.517 120.200 0.001 0.000 2.306 5 E HA 0.043 4.395 4.350 0.002 0.000 0.277 5 E C 2.203 178.803 176.600 0.001 0.000 0.826 5 E CA 2.436 58.836 56.400 0.001 0.000 1.583 5 E CB -1.594 28.106 29.700 0.001 0.000 1.089 5 E HN 1.660 nan 8.360 nan 0.000 0.580 6 S N -1.084 114.617 115.700 0.001 0.000 2.659 6 S HA -0.438 4.033 4.470 0.002 0.000 0.489 6 S C 2.288 176.889 174.600 0.001 0.000 1.066 6 S CA 4.374 62.574 58.200 0.001 0.000 2.859 6 S CB -1.969 61.231 63.200 0.001 0.000 2.084 6 S HN 2.095 nan 8.310 nan 0.000 0.507 7 L N 2.040 123.263 121.223 0.001 0.000 2.103 7 L HA -0.063 4.279 4.340 0.002 0.000 0.215 7 L C 3.128 179.999 176.870 0.001 0.000 1.080 7 L CA 3.086 57.926 54.840 0.001 0.000 0.764 7 L CB -2.175 39.884 42.059 0.001 0.000 0.890 7 L HN 0.754 nan 8.230 nan 0.000 0.435 8 V N -0.198 119.716 119.914 0.001 0.000 2.295 8 V HA -0.278 3.843 4.120 0.002 0.000 0.246 8 V C 2.477 178.571 176.094 0.001 0.000 1.049 8 V CA 1.931 64.231 62.300 0.001 0.000 1.024 8 V CB -1.009 30.815 31.823 0.001 0.000 0.648 8 V HN 0.729 nan 8.190 nan 0.000 0.447 9 D N 0.511 120.911 120.400 0.001 0.000 2.117 9 D HA -0.161 4.480 4.640 0.002 0.000 0.197 9 D C 2.505 178.806 176.300 0.001 0.000 0.987 9 D CA 1.813 55.814 54.000 0.001 0.000 0.829 9 D CB -0.432 40.369 40.800 0.001 0.000 0.961 9 D HN 0.582 nan 8.370 nan 0.000 0.460 10 Q N 0.712 120.512 119.800 0.001 0.000 2.443 10 Q HA -0.150 4.191 4.340 0.002 0.000 0.213 10 Q C 2.049 178.049 176.000 0.001 0.000 0.982 10 Q CA 1.812 57.615 55.803 0.001 0.000 0.894 10 Q CB -0.618 28.120 28.738 0.001 0.000 0.947 10 Q HN 0.112 nan 8.270 nan 0.000 0.480 11 R N -0.708 119.793 120.500 0.001 0.000 2.103 11 R HA 0.290 4.631 4.340 0.002 0.000 0.212 11 R C 2.013 178.313 176.300 0.001 0.000 1.107 11 R CA 0.901 57.001 56.100 0.001 0.000 1.025 11 R CB -0.342 29.959 30.300 0.001 0.000 0.929 11 R HN 0.520 nan 8.270 nan 0.000 0.456 12 I N 1.484 122.054 120.570 0.001 0.000 2.052 12 I HA -0.258 3.913 4.170 0.002 0.000 0.235 12 I C 1.932 178.050 176.117 0.001 0.000 1.046 12 I CA 2.357 63.657 61.300 0.001 0.000 1.308 12 I CB -0.452 37.549 38.000 0.001 0.000 1.031 12 I HN 0.273 nan 8.210 nan 0.000 0.395 13 K N 0.940 121.340 120.400 0.001 0.000 2.878 13 K HA 0.261 4.582 4.320 0.002 0.000 0.242 13 K C 0.904 177.504 176.600 0.001 0.000 0.985 13 K CA 1.192 57.480 56.287 0.001 0.000 1.168 13 K CB -1.701 30.799 32.500 0.001 0.000 0.993 13 K HN 0.622 nan 8.250 nan 0.000 0.476 14 E N -0.549 119.652 120.200 0.001 0.000 2.645 14 E HA 0.567 4.919 4.350 0.002 0.000 0.198 14 E C 2.049 178.650 176.600 0.001 0.000 1.091 14 E CA 0.443 56.843 56.400 0.001 0.000 1.096 14 E CB -0.618 29.083 29.700 0.001 0.000 2.013 14 E HN 0.771 nan 8.360 nan 0.000 0.537 15 A N -0.071 122.749 122.820 0.001 0.000 2.258 15 A HA 0.341 4.662 4.320 0.002 0.000 0.206 15 A C 1.982 179.567 177.584 0.001 0.000 1.222 15 A CA 1.119 53.157 52.037 0.001 0.000 0.822 15 A CB -0.544 18.456 19.000 0.001 0.000 0.804 15 A HN 0.440 nan 8.150 nan 0.000 0.483 16 L N -1.330 119.893 121.223 0.001 0.000 2.249 16 L HA 0.127 4.468 4.340 0.002 0.000 0.207 16 L C 2.188 179.059 176.870 0.001 0.000 1.090 16 L CA 1.948 56.788 54.840 0.001 0.000 0.802 16 L CB -0.403 41.657 42.059 0.001 0.000 0.947 16 L HN 0.204 nan 8.230 nan 0.000 0.453 17 S N -0.133 115.567 115.700 0.001 0.000 2.507 17 S HA -0.087 4.384 4.470 0.002 0.000 0.235 17 S C 2.135 176.736 174.600 0.001 0.000 0.988 17 S CA 0.951 59.152 58.200 0.001 0.000 0.944 17 S CB -0.470 62.731 63.200 0.001 0.000 0.762 17 S HN 0.647 nan 8.310 nan 0.000 0.526 18 R N 1.139 121.639 120.500 0.001 0.000 2.276 18 R HA 0.166 4.507 4.340 0.002 0.000 0.203 18 R C 0.925 177.225 176.300 0.001 0.000 1.017 18 R CA 0.542 56.642 56.100 0.001 0.000 1.010 18 R CB -0.867 29.434 30.300 0.001 0.000 0.900 18 R HN 0.535 nan 8.270 nan 0.000 0.469 19 Q N 0.695 120.496 119.800 0.001 0.000 2.311 19 Q HA 0.360 4.702 4.340 0.002 0.000 0.272 19 Q C -0.231 175.770 176.000 0.001 0.000 1.012 19 Q CA 0.421 56.224 55.803 0.001 0.000 0.891 19 Q CB 0.987 29.726 28.738 0.001 0.000 1.201 19 Q HN 0.671 nan 8.270 nan 0.000 0.391 20 E N 3.862 124.063 120.200 0.001 0.000 2.081 20 E HA 0.324 4.675 4.350 0.002 0.000 0.281 20 E C -2.450 174.150 176.600 0.001 0.000 0.986 20 E CA -1.859 54.541 56.400 0.001 0.000 0.796 20 E CB -0.089 29.611 29.700 0.001 0.000 1.085 20 E HN 0.365 nan 8.360 nan 0.000 0.398 21 P HA 0.257 nan 4.420 nan 0.000 0.276 21 P C -0.229 177.072 177.300 0.002 0.000 1.230 21 P CA -0.650 62.451 63.100 0.002 0.000 0.776 21 P CB 0.971 32.672 31.700 0.002 0.000 0.888 22 K N 0.679 121.080 120.400 0.002 0.000 2.168 22 K HA 0.597 4.918 4.320 0.002 0.000 0.258 22 K C 0.563 177.164 176.600 0.002 0.000 1.010 22 K CA -0.575 55.713 56.287 0.002 0.000 0.929 22 K CB 0.494 32.996 32.500 0.002 0.000 0.998 22 K HN 0.803 nan 8.250 nan 0.000 0.479 23 T N -2.613 111.942 114.554 0.002 0.000 2.896 23 T HA 0.614 4.965 4.350 0.002 0.000 0.297 23 T C 0.145 174.847 174.700 0.002 0.000 1.108 23 T CA -0.941 61.160 62.100 0.002 0.000 1.004 23 T CB 0.547 69.416 68.868 0.002 0.000 1.159 23 T HN 0.415 nan 8.240 nan 0.000 0.499 24 I N 2.015 122.587 120.570 0.003 0.000 2.692 24 I HA 0.406 4.578 4.170 0.002 0.000 0.284 24 I C 0.686 176.804 176.117 0.001 0.000 1.159 24 I CA 0.102 61.403 61.300 0.003 0.000 1.423 24 I CB 1.044 39.047 38.000 0.005 0.000 1.380 24 I HN 0.717 nan 8.210 nan 0.000 0.580 25 S N 5.221 120.921 115.700 0.000 0.000 2.614 25 S HA 0.573 5.044 4.470 0.002 0.000 0.288 25 S C -0.881 173.717 174.600 -0.003 0.000 1.137 25 S CA -0.585 57.614 58.200 -0.002 0.000 0.992 25 S CB 0.787 63.986 63.200 -0.003 0.000 1.026 25 S HN 0.680 nan 8.310 nan 0.000 0.486 26 c N 2.379 120.976 118.600 -0.005 0.000 2.595 26 c HA 1.000 5.571 4.570 0.002 0.000 0.338 26 c C 0.375 174.459 174.090 -0.011 0.000 1.219 26 c CA -0.348 55.976 56.329 -0.007 0.000 1.811 26 c CB 1.622 44.129 42.510 -0.006 0.000 2.313 26 c HN 0.926 nan 8.230 nan 0.000 0.499 27 T N 0.305 114.850 114.554 -0.015 0.000 2.830 27 T HA 0.497 4.848 4.350 0.002 0.000 0.322 27 T C -1.129 173.556 174.700 -0.024 0.000 1.501 27 T CA -0.166 61.923 62.100 -0.019 0.000 1.036 27 T CB 1.424 70.282 68.868 -0.017 0.000 1.379 27 T HN 0.701 nan 8.240 nan 0.000 0.493 28 S N 0.940 116.623 115.700 -0.029 0.000 2.638 28 S HA 0.853 5.324 4.470 0.002 0.000 0.298 28 S C -0.920 173.662 174.600 -0.031 0.000 1.111 28 S CA -0.649 57.531 58.200 -0.033 0.000 1.027 28 S CB 1.678 64.854 63.200 -0.039 0.000 1.064 28 S HN 0.593 nan 8.310 nan 0.000 0.525 29 V N 1.988 121.885 119.914 -0.027 0.000 2.638 29 V HA 0.596 4.718 4.120 0.002 0.000 0.306 29 V C -0.733 175.358 176.094 -0.005 0.000 1.052 29 V CA -0.520 61.769 62.300 -0.018 0.000 0.885 29 V CB 2.216 34.032 31.823 -0.013 0.000 0.999 29 V HN 0.983 nan 8.190 nan 0.000 0.424 30 T N 2.935 117.486 114.554 -0.006 0.000 2.879 30 T HA 0.655 5.006 4.350 0.002 0.000 0.290 30 T C -0.592 174.130 174.700 0.037 0.000 0.993 30 T CA -0.579 61.531 62.100 0.017 0.000 0.975 30 T CB 1.661 70.488 68.868 -0.069 0.000 0.981 30 T HN 0.601 nan 8.240 nan 0.000 0.439 31 S N 1.506 117.265 115.700 0.098 0.000 2.570 31 S HA 0.737 5.208 4.470 0.002 0.000 0.286 31 S C 0.191 174.882 174.600 0.152 0.000 1.099 31 S CA -1.041 57.214 58.200 0.092 0.000 0.913 31 S CB 1.832 65.073 63.200 0.068 0.000 1.085 31 S HN 0.891 nan 8.310 nan 0.000 0.480 32 S N 1.216 116.987 115.700 0.120 0.000 2.608 32 S HA 0.711 5.182 4.470 0.002 0.000 0.261 32 S C 1.016 175.675 174.600 0.098 0.000 1.314 32 S CA 0.361 58.644 58.200 0.139 0.000 0.992 32 S CB -0.076 63.182 63.200 0.097 0.000 0.935 32 S HN 2.027 nan 8.310 nan 0.000 0.564 33 G N 1.723 110.566 108.800 0.073 0.000 2.547 33 G HA2 -0.290 3.671 3.960 0.002 0.000 0.271 33 G HA3 -0.290 3.671 3.960 0.002 0.000 0.271 33 G C 0.239 175.135 174.900 -0.006 0.000 1.209 33 G CA 0.385 45.496 45.100 0.020 0.000 0.959 33 G HN 1.560 nan 8.290 nan 0.000 0.563 34 R N -0.517 119.979 120.500 -0.007 0.000 2.629 34 R HA 0.599 4.940 4.340 0.002 0.000 0.408 34 R C -0.221 176.091 176.300 0.020 0.000 1.057 34 R CA -0.259 55.812 56.100 -0.048 0.000 1.119 34 R CB -0.017 30.226 30.300 -0.094 0.000 1.403 34 R HN 0.465 nan 8.270 nan 0.000 0.576 35 L N 1.052 122.306 121.223 0.053 0.000 2.431 35 L HA 0.807 5.148 4.340 0.002 0.000 0.266 35 L C -1.061 175.840 176.870 0.052 0.000 0.978 35 L CA -1.024 53.860 54.840 0.072 0.000 0.822 35 L CB 2.345 44.454 42.059 0.084 0.000 1.310 35 L HN 0.225 nan 8.230 nan 0.000 0.409 36 A N 1.633 124.475 122.820 0.038 0.000 2.459 36 A HA 0.831 5.153 4.320 0.002 0.000 0.296 36 A C -1.141 176.449 177.584 0.009 0.000 1.039 36 A CA -0.456 51.596 52.037 0.026 0.000 0.698 36 A CB 1.872 20.889 19.000 0.028 0.000 1.261 36 A HN 0.510 nan 8.150 nan 0.000 0.405 37 S N 0.441 116.146 115.700 0.008 0.000 2.500 37 S HA 0.518 4.990 4.470 0.002 0.000 0.301 37 S C -0.240 174.358 174.600 -0.004 0.000 1.092 37 S CA -0.521 57.681 58.200 0.003 0.000 1.030 37 S CB 1.199 64.404 63.200 0.009 0.000 1.031 37 S HN 0.831 nan 8.310 nan 0.000 0.483 38 c N 5.007 123.602 118.600 -0.008 0.000 2.601 38 c HA 0.370 4.941 4.570 0.002 0.000 0.409 38 c C -1.686 172.402 174.090 -0.003 0.000 1.293 38 c CA -1.185 55.139 56.329 -0.009 0.000 2.101 38 c CB -0.452 42.051 42.510 -0.011 0.000 2.639 38 c HN 0.615 nan 8.230 nan 0.000 0.592 39 P HA 0.187 nan 4.420 nan 0.000 0.268 39 P C -0.383 176.917 177.300 -0.001 0.000 1.205 39 P CA 0.269 63.368 63.100 -0.002 0.000 0.771 39 P CB 0.496 32.194 31.700 -0.003 0.000 0.858 40 A N 2.372 125.192 122.820 0.001 0.000 2.483 40 A HA 0.439 4.761 4.320 0.002 0.000 0.238 40 A C 1.512 179.097 177.584 0.001 0.000 1.070 40 A CA 0.734 52.772 52.037 0.002 0.000 0.770 40 A CB -1.129 17.872 19.000 0.003 0.000 1.008 40 A HN 0.882 nan 8.150 nan 0.000 0.497 41 G N -0.029 108.772 108.800 0.002 0.000 2.217 41 G HA2 -0.216 3.745 3.960 0.002 0.000 0.246 41 G HA3 -0.216 3.745 3.960 0.002 0.000 0.246 41 G C 0.142 175.043 174.900 0.002 0.000 0.990 41 G CA 0.581 45.682 45.100 0.002 0.000 0.627 41 G HN 0.767 nan 8.290 nan 0.000 0.522 42 M N 1.318 120.918 119.600 0.001 0.000 2.364 42 M HA 0.601 5.083 4.480 0.002 0.000 0.334 42 M C 0.693 176.994 176.300 0.001 0.000 1.107 42 M CA -0.972 54.328 55.300 -0.000 0.000 0.988 42 M CB 2.499 35.097 32.600 -0.004 0.000 1.673 42 M HN 0.420 nan 8.290 nan 0.000 0.441 43 V N 1.413 121.329 119.914 0.003 0.000 2.904 43 V HA 0.591 4.712 4.120 0.002 0.000 0.305 43 V C -0.196 175.899 176.094 0.000 0.000 1.067 43 V CA -0.863 61.441 62.300 0.007 0.000 1.044 43 V CB 1.184 33.015 31.823 0.013 0.000 1.050 43 V HN 0.585 nan 8.190 nan 0.000 0.475 44 V N 3.477 123.393 119.914 0.002 0.000 2.407 44 V HA 0.383 4.504 4.120 0.002 0.000 0.278 44 V C 1.263 177.356 176.094 -0.002 0.000 1.037 44 V CA 0.549 62.840 62.300 -0.016 0.000 0.900 44 V CB 1.073 32.882 31.823 -0.023 0.000 0.983 44 V HN 1.189 nan 8.190 nan 0.000 0.459 45 T N 0.289 114.832 114.554 -0.019 0.000 2.971 45 T HA 0.498 4.849 4.350 0.002 0.000 0.252 45 T C 0.633 175.342 174.700 0.015 0.000 1.022 45 T CA 0.418 62.527 62.100 0.015 0.000 0.980 45 T CB 0.719 69.595 68.868 0.013 0.000 1.044 45 T HN 1.052 nan 8.240 nan 0.000 0.501 46 G N -0.583 108.149 108.800 -0.114 0.000 2.523 46 G HA2 0.502 4.463 3.960 0.002 0.000 0.291 46 G HA3 0.502 4.463 3.960 0.002 0.000 0.291 46 G C -1.750 172.773 174.900 -0.629 0.000 1.450 46 G CA -0.598 44.338 45.100 -0.273 0.000 0.790 46 G HN 0.386 nan 8.290 nan 0.000 0.496 47 c N -0.518 117.394 118.600 -1.146 0.000 2.889 47 c HA 1.000 5.571 4.570 0.002 0.000 0.307 47 c C 0.446 174.174 174.090 -0.602 0.000 1.251 47 c CA -0.066 55.641 56.329 -1.037 0.000 1.593 47 c CB 1.211 42.746 42.510 -1.625 0.000 2.104 47 c HN 1.367 nan 8.230 nan 0.000 0.476 48 A N 0.448 123.112 122.820 -0.260 0.000 2.413 48 A HA 0.920 5.241 4.320 0.002 0.000 0.307 48 A C -1.043 176.508 177.584 -0.055 0.000 1.087 48 A CA -0.299 51.733 52.037 -0.008 0.000 0.750 48 A CB 0.975 20.105 19.000 0.217 0.000 1.296 48 A HN 0.976 nan 8.150 nan 0.000 0.423 49 c N 0.224 118.695 118.600 -0.215 0.000 2.797 49 c HA 0.799 5.370 4.570 0.002 0.000 0.306 49 c C 1.119 174.561 174.090 -1.079 0.000 1.207 49 c CA -0.372 55.594 56.329 -0.605 0.000 1.507 49 c CB 1.413 43.756 42.510 -0.278 0.000 2.028 49 c HN 1.272 nan 8.230 nan 0.000 0.475 50 G N -0.158 107.607 108.800 -1.726 0.000 2.683 50 G HA2 0.372 4.333 3.960 0.002 0.000 0.260 50 G HA3 0.372 4.333 3.960 0.002 0.000 0.260 50 G C -0.325 174.477 174.900 -0.164 0.000 1.238 50 G CA 0.325 44.777 45.100 -1.079 0.000 0.934 50 G HN 0.963 nan 8.290 nan 0.000 0.534 51 Y N -1.387 118.784 120.300 -0.215 0.000 4.538 51 Y HA -0.248 4.303 4.550 0.001 0.000 0.225 51 Y C 2.005 177.856 175.900 -0.082 0.000 1.074 51 Y CA 1.626 59.659 58.100 -0.112 0.000 1.942 51 Y CB -1.516 36.866 38.460 -0.130 0.000 1.618 51 Y HN 1.876 nan 8.280 nan 0.000 0.642 52 G N -0.754 108.071 108.800 0.042 0.000 2.249 52 G HA2 -0.336 3.626 3.960 0.002 0.000 0.273 52 G HA3 -0.336 3.626 3.960 0.002 0.000 0.273 52 G C 0.317 175.236 174.900 0.031 0.000 1.036 52 G CA 0.068 45.191 45.100 0.040 0.000 0.824 52 G HN 1.054 nan 8.290 nan 0.000 0.504 53 c N 1.165 119.766 118.600 0.001 0.000 2.349 53 c HA 0.678 5.250 4.570 0.002 0.000 0.348 53 c C 1.750 175.869 174.090 0.048 0.000 1.223 53 c CA 0.369 56.697 56.329 -0.002 0.000 1.746 53 c CB -0.312 42.161 42.510 -0.061 0.000 2.360 53 c HN 0.885 nan 8.230 nan 0.000 0.533 54 G N 4.029 112.866 108.800 0.062 0.000 3.337 54 G HA2 0.180 4.141 3.960 0.002 0.000 0.246 54 G HA3 0.180 4.141 3.960 0.002 0.000 0.246 54 G C 0.383 175.277 174.900 -0.010 0.000 1.131 54 G CA 0.060 45.229 45.100 0.114 0.000 0.773 54 G HN 0.687 nan 8.290 nan 0.000 0.544 55 S N 2.099 117.783 115.700 -0.026 0.000 2.404 55 S HA 0.512 4.983 4.470 0.002 0.000 0.309 55 S C -0.542 174.046 174.600 -0.020 0.000 1.076 55 S CA -0.834 57.294 58.200 -0.120 0.000 1.095 55 S CB 0.280 63.431 63.200 -0.082 0.000 0.972 55 S HN 0.505 nan 8.310 nan 0.000 0.484 56 W N 2.369 123.637 121.300 -0.054 0.000 3.038 56 W HA 0.727 5.389 4.660 0.002 0.000 0.347 56 W C -1.330 175.192 176.519 0.005 0.000 1.219 56 W CA -0.988 56.322 57.345 -0.057 0.000 1.142 56 W CB 0.853 30.277 29.460 -0.060 0.000 1.484 56 W HN 0.527 nan 8.180 nan 0.000 0.586 57 D N -0.408 120.281 120.400 0.482 0.000 2.609 57 D HA 0.480 5.121 4.640 0.002 0.000 0.239 57 D C -1.454 175.088 176.300 0.404 0.000 1.229 57 D CA -0.531 53.687 54.000 0.364 0.000 0.808 57 D CB 2.210 43.130 40.800 0.200 0.000 1.448 57 D HN 0.318 nan 8.370 nan 0.000 0.433 58 I N 0.787 121.542 120.570 0.308 0.000 2.359 58 I HA 0.334 4.505 4.170 0.002 0.000 0.294 58 I C 0.114 176.307 176.117 0.126 0.000 0.987 58 I CA -0.670 60.756 61.300 0.211 0.000 1.225 58 I CB 1.217 39.334 38.000 0.195 0.000 1.366 58 I HN 0.100 nan 8.210 nan 0.000 0.466 59 R N 5.756 126.312 120.500 0.093 0.000 2.534 59 R HA 0.395 4.736 4.340 0.002 0.000 0.301 59 R C -0.484 175.835 176.300 0.031 0.000 0.961 59 R CA -0.896 55.230 56.100 0.043 0.000 0.871 59 R CB 1.352 31.656 30.300 0.007 0.000 1.170 59 R HN 0.617 nan 8.270 nan 0.000 0.446 60 N N 1.377 120.089 118.700 0.020 0.000 2.756 60 N HA -0.190 4.551 4.740 0.002 0.000 0.248 60 N C 0.807 176.329 175.510 0.021 0.000 1.062 60 N CA 1.040 54.099 53.050 0.016 0.000 0.696 60 N CB -1.018 37.474 38.487 0.009 0.000 0.946 60 N HN 1.176 nan 8.380 nan 0.000 0.548 61 G N 0.894 109.711 108.800 0.028 0.000 2.296 61 G HA2 -0.381 3.580 3.960 0.002 0.000 0.284 61 G HA3 -0.381 3.580 3.960 0.002 0.000 0.284 61 G C 0.506 175.422 174.900 0.028 0.000 1.014 61 G CA 1.629 46.747 45.100 0.031 0.000 0.686 61 G HN 0.928 nan 8.290 nan 0.000 0.540 62 N N -2.402 116.312 118.700 0.024 0.000 2.301 62 N HA 0.207 4.948 4.740 0.002 0.000 0.247 62 N C -0.522 174.995 175.510 0.012 0.000 1.347 62 N CA -0.052 53.007 53.050 0.015 0.000 0.844 62 N CB 0.972 39.465 38.487 0.010 0.000 1.332 62 N HN 0.095 nan 8.380 nan 0.000 0.494 63 T N 0.909 115.477 114.554 0.025 0.000 2.890 63 T HA 0.270 4.621 4.350 0.002 0.000 0.295 63 T C -0.632 174.096 174.700 0.047 0.000 0.993 63 T CA -0.273 61.845 62.100 0.030 0.000 0.979 63 T CB 1.212 70.103 68.868 0.037 0.000 0.967 63 T HN 0.161 nan 8.240 nan 0.000 0.441 64 c N 4.392 122.997 118.600 0.009 0.000 2.555 64 c HA 0.178 4.749 4.570 0.002 0.000 0.385 64 c C 0.911 175.049 174.090 0.081 0.000 1.296 64 c CA -0.506 55.813 56.329 -0.016 0.000 1.757 64 c CB -1.510 40.913 42.510 -0.146 0.000 2.445 64 c HN 0.849 nan 8.230 nan 0.000 0.571 65 H N 3.963 123.068 119.070 0.057 0.000 2.690 65 H HA 0.263 4.820 4.556 0.002 0.000 0.280 65 H C -0.405 174.986 175.328 0.105 0.000 1.138 65 H CA -0.521 55.566 56.048 0.064 0.000 1.241 65 H CB 0.416 30.217 29.762 0.066 0.000 1.394 65 H HN 0.703 nan 8.280 nan 0.000 0.489 66 c N 4.372 122.784 118.600 -0.313 0.000 2.653 66 c HA 0.022 4.593 4.570 0.002 0.000 0.421 66 c C 1.331 175.067 174.090 -0.590 0.000 1.334 66 c CA -0.050 56.095 56.329 -0.306 0.000 1.885 66 c CB 0.049 42.411 42.510 -0.247 0.000 2.645 66 c HN 0.881 nan 8.230 nan 0.000 0.601 67 Q N 1.390 120.979 119.800 -0.352 0.000 2.089 67 Q HA 0.277 4.618 4.340 0.002 0.000 0.248 67 Q C -0.084 175.835 176.000 -0.135 0.000 0.828 67 Q CA -0.288 55.340 55.803 -0.292 0.000 1.102 67 Q CB -0.180 28.480 28.738 -0.130 0.000 1.221 67 Q HN 0.730 nan 8.270 nan 0.000 0.455 68 c N 0.334 118.845 118.600 -0.148 0.000 2.574 68 c HA 0.333 4.904 4.570 0.002 0.000 0.335 68 c C 2.066 176.085 174.090 -0.117 0.000 1.493 68 c CA 0.038 56.302 56.329 -0.109 0.000 2.217 68 c CB 1.381 43.830 42.510 -0.101 0.000 2.056 68 c HN 0.695 nan 8.230 nan 0.000 0.607 69 S N 0.117 115.761 115.700 -0.094 0.000 2.343 69 S HA -0.076 4.395 4.470 0.002 0.000 0.219 69 S C 0.498 175.011 174.600 -0.145 0.000 1.033 69 S CA 0.998 59.146 58.200 -0.086 0.000 1.014 69 S CB -0.452 62.717 63.200 -0.053 0.000 0.915 69 S HN 0.595 nan 8.310 nan 0.000 0.435 70 V N 2.366 122.145 119.914 -0.225 0.000 2.617 70 V HA 0.703 4.824 4.120 0.002 0.000 0.298 70 V C -0.353 175.340 176.094 -0.668 0.000 1.048 70 V CA -0.398 61.665 62.300 -0.396 0.000 0.964 70 V CB 1.335 32.913 31.823 -0.408 0.000 1.004 70 V HN 0.365 nan 8.190 nan 0.000 0.466 71 M N 3.336 122.540 119.600 -0.661 0.000 2.346 71 M HA 0.358 4.839 4.480 0.002 0.000 0.287 71 M C -0.773 175.307 176.300 -0.366 0.000 1.100 71 M CA -0.850 54.101 55.300 -0.582 0.000 0.950 71 M CB 1.824 34.212 32.600 -0.354 0.000 1.815 71 M HN 0.793 nan 8.290 nan 0.000 0.497 72 D N 2.138 122.367 120.400 -0.285 0.000 2.461 72 D HA 0.192 4.833 4.640 0.002 0.000 0.266 72 D C -0.187 176.192 176.300 0.132 0.000 1.085 72 D CA 0.445 54.442 54.000 -0.006 0.000 0.887 72 D CB 0.358 41.293 40.800 0.225 0.000 1.309 72 D HN 0.608 nan 8.370 nan 0.000 0.498 73 W N 0.267 121.582 121.300 0.025 0.000 3.075 73 W HA 0.787 5.448 4.660 0.001 0.000 0.334 73 W C -1.865 174.649 176.519 -0.008 0.000 1.243 73 W CA -1.645 55.706 57.345 0.010 0.000 1.170 73 W CB 1.148 30.621 29.460 0.021 0.000 1.452 73 W HN 0.014 nan 8.180 nan 0.000 0.572 74 A N 1.676 124.709 122.820 0.355 0.000 2.515 74 A HA 0.794 5.116 4.320 0.002 0.000 0.298 74 A C -1.003 176.786 177.584 0.341 0.000 1.059 74 A CA -0.620 51.547 52.037 0.216 0.000 0.698 74 A CB 1.648 20.660 19.000 0.020 0.000 1.289 74 A HN 0.840 nan 8.150 nan 0.000 0.404 75 S N 0.397 116.263 115.700 0.278 0.000 2.521 75 S HA 0.831 5.302 4.470 0.002 0.000 0.295 75 S C -0.264 174.321 174.600 -0.025 0.000 1.098 75 S CA -0.169 58.102 58.200 0.119 0.000 0.999 75 S CB 1.724 64.988 63.200 0.107 0.000 1.034 75 S HN 1.903 nan 8.310 nan 0.000 0.483 76 A N 1.918 124.708 122.820 -0.050 0.000 2.312 76 A HA 0.815 5.136 4.320 0.002 0.000 0.326 76 A C -0.074 177.459 177.584 -0.085 0.000 1.172 76 A CA -0.789 51.184 52.037 -0.107 0.000 0.821 76 A CB 0.761 19.715 19.000 -0.076 0.000 1.166 76 A HN 0.750 nan 8.150 nan 0.000 0.493 77 R N 1.154 121.587 120.500 -0.112 0.000 2.265 77 R HA 0.567 4.909 4.340 0.002 0.000 0.319 77 R C -1.531 174.737 176.300 -0.054 0.000 1.006 77 R CA -0.115 55.942 56.100 -0.071 0.000 0.880 77 R CB 0.338 30.597 30.300 -0.069 0.000 1.077 77 R HN 0.681 nan 8.270 nan 0.000 0.454 78 c N 4.349 122.929 118.600 -0.034 0.000 2.369 78 c HA 0.661 5.232 4.570 0.002 0.000 0.322 78 c C -0.513 173.568 174.090 -0.014 0.000 1.258 78 c CA -0.776 55.539 56.329 -0.023 0.000 1.487 78 c CB 0.248 42.745 42.510 -0.020 0.000 2.165 78 c HN 0.819 nan 8.230 nan 0.000 0.483 79 c N 2.116 120.711 118.600 -0.008 0.000 2.779 79 c HA 1.103 5.675 4.570 0.002 0.000 0.314 79 c C 0.380 174.470 174.090 -0.000 0.000 1.231 79 c CA -0.430 55.897 56.329 -0.003 0.000 1.652 79 c CB 1.377 43.888 42.510 0.001 0.000 2.198 79 c HN 1.156 nan 8.230 nan 0.000 0.483 80 R N 1.263 121.763 120.500 0.000 0.000 2.764 80 R HA 0.882 5.223 4.340 0.002 0.000 0.270 80 R C -1.330 174.971 176.300 0.002 0.000 1.014 80 R CA -0.563 55.538 56.100 0.001 0.000 0.904 80 R CB 0.862 31.161 30.300 -0.001 0.000 1.236 80 R HN 0.730 nan 8.270 nan 0.000 0.466 81 M N 1.258 120.860 119.600 0.003 0.000 2.233 81 M HA 0.807 5.288 4.480 0.002 0.000 0.355 81 M C 0.081 176.382 176.300 0.001 0.000 1.191 81 M CA -0.693 54.609 55.300 0.003 0.000 1.101 81 M CB 1.148 33.750 32.600 0.003 0.000 1.592 81 M HN 1.165 nan 8.290 nan 0.000 0.461 82 A N 0.000 122.821 122.820 0.001 0.000 0.000 82 A HA 0.000 4.321 4.320 0.002 0.000 0.000 82 A CA 0.000 52.037 52.037 0.000 0.000 0.000 82 A CB 0.000 19.000 19.000 -0.001 0.000 0.000 82 A HN 0.000 nan 8.150 nan 0.000 0.000