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 1ocz_1_U DATA FIRST_RESID 11 DATA SEQUENCE YQTAPFDSRF PNQNQTRNcW QNYLDFHRCE KAMTAKGGDV SVCEWYRRVY DATA SEQUENCE KSLcPISWVS TWDDRRAEGT FPGKI 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 Y HA 0.000 nan 4.550 nan 0.000 0.000 11 Y C 0.000 175.924 175.900 0.040 0.000 0.000 11 Y CA 0.000 58.153 58.100 0.088 0.000 0.000 11 Y CB 0.000 38.513 38.460 0.088 0.000 0.000 12 Q N 2.328 121.963 119.800 -0.275 0.000 2.042 12 Q HA 0.187 4.527 4.340 0.000 0.000 0.194 12 Q C 0.351 176.113 176.000 -0.397 0.000 0.978 12 Q CA 1.448 57.123 55.803 -0.212 0.000 0.828 12 Q CB 0.281 28.929 28.738 -0.150 0.000 0.901 12 Q HN 0.621 nan 8.270 nan 0.000 0.461 13 T N -1.410 112.745 114.554 -0.665 0.000 2.769 13 T HA 0.574 4.924 4.350 0.000 0.000 0.306 13 T C -1.673 172.662 174.700 -0.608 0.000 1.400 13 T CA -0.152 61.599 62.100 -0.581 0.000 1.007 13 T CB 1.237 69.981 68.868 -0.207 0.000 1.392 13 T HN 0.255 nan 8.240 nan 0.000 0.500 14 A N 3.856 126.502 122.820 -0.291 0.000 2.567 14 A HA 0.484 4.804 4.320 0.000 0.000 0.240 14 A C -1.782 175.792 177.584 -0.017 0.000 1.053 14 A CA -0.327 51.642 52.037 -0.114 0.000 0.755 14 A CB -0.645 18.330 19.000 -0.042 0.000 0.978 14 A HN 0.665 nan 8.150 nan 0.000 0.507 15 P HA 0.323 nan 4.420 nan 0.000 0.282 15 P C -0.248 177.180 177.300 0.212 0.000 1.287 15 P CA -0.610 62.590 63.100 0.167 0.000 0.792 15 P CB 0.410 32.250 31.700 0.235 0.000 1.163 16 F N 0.979 120.991 119.950 0.104 0.000 2.529 16 F HA 0.160 4.687 4.527 0.000 0.000 0.365 16 F C 0.196 176.092 175.800 0.159 0.000 1.102 16 F CA 0.302 58.370 58.000 0.114 0.000 1.271 16 F CB 0.007 39.058 39.000 0.085 0.000 1.120 16 F HN 0.089 nan 8.300 nan 0.000 0.579 17 D N 3.828 123.820 120.400 -0.680 0.000 2.454 17 D HA 0.133 4.773 4.640 0.000 0.000 0.247 17 D C 0.911 176.738 176.300 -0.787 0.000 1.129 17 D CA 0.156 53.898 54.000 -0.430 0.000 0.877 17 D CB 1.357 42.211 40.800 0.090 0.000 1.082 17 D HN 0.604 nan 8.370 nan 0.000 0.537 18 S N 4.054 119.344 115.700 -0.682 0.000 2.407 18 S HA -0.320 4.150 4.470 0.000 0.000 0.235 18 S C 1.771 176.246 174.600 -0.209 0.000 1.036 18 S CA 1.052 59.069 58.200 -0.304 0.000 1.013 18 S CB -0.353 62.871 63.200 0.039 0.000 0.820 18 S HN 0.679 nan 8.310 nan 0.000 0.476 19 R N 0.510 120.853 120.500 -0.263 0.000 2.189 19 R HA 0.045 4.385 4.340 0.000 0.000 0.223 19 R C -0.155 175.796 176.300 -0.581 0.000 1.092 19 R CA 0.866 56.702 56.100 -0.439 0.000 0.989 19 R CB -0.589 29.349 30.300 -0.604 0.000 0.876 19 R HN 0.568 nan 8.270 nan 0.000 0.457 20 F N 2.110 121.989 119.950 -0.118 0.000 2.449 20 F HA 0.392 4.919 4.527 0.000 0.000 0.329 20 F C -1.819 173.919 175.800 -0.104 0.000 1.245 20 F CA -2.571 55.391 58.000 -0.064 0.000 1.193 20 F CB 1.803 40.784 39.000 -0.031 0.000 1.425 20 F HN -0.082 nan 8.300 nan 0.000 0.544 21 P HA 0.047 nan 4.420 nan 0.000 0.255 21 P C -0.397 177.055 177.300 0.253 0.000 1.248 21 P CA 0.479 63.711 63.100 0.219 0.000 0.807 21 P CB 0.556 32.414 31.700 0.264 0.000 1.150 22 N N 0.060 118.871 118.700 0.185 0.000 2.432 22 N HA 0.108 4.848 4.740 0.000 0.000 0.292 22 N C 1.079 176.671 175.510 0.137 0.000 1.193 22 N CA -0.564 52.577 53.050 0.151 0.000 0.878 22 N CB 1.134 39.691 38.487 0.115 0.000 1.252 22 N HN -0.114 nan 8.380 nan 0.000 0.520 23 Q N 0.182 120.047 119.800 0.109 0.000 2.197 23 Q HA -0.205 4.135 4.340 0.000 0.000 0.211 23 Q C 0.011 176.065 176.000 0.090 0.000 0.993 23 Q CA 1.549 57.406 55.803 0.090 0.000 0.883 23 Q CB -0.005 28.774 28.738 0.069 0.000 0.916 23 Q HN 0.382 nan 8.270 nan 0.000 0.418 24 N N 0.382 119.141 118.700 0.098 0.000 2.415 24 N HA -0.020 4.720 4.740 0.000 0.000 0.246 24 N C -0.246 175.341 175.510 0.128 0.000 1.078 24 N CA 0.215 53.328 53.050 0.105 0.000 0.942 24 N CB 0.985 39.532 38.487 0.099 0.000 1.140 24 N HN 0.192 nan 8.380 nan 0.000 0.501 25 Q N 1.895 121.762 119.800 0.110 0.000 2.360 25 Q HA 0.041 4.381 4.340 0.000 0.000 0.202 25 Q C 1.007 177.071 176.000 0.107 0.000 0.915 25 Q CA 0.250 56.108 55.803 0.092 0.000 0.943 25 Q CB 0.105 28.870 28.738 0.046 0.000 1.064 25 Q HN 0.629 nan 8.270 nan 0.000 0.511 26 T N 1.000 115.663 114.554 0.182 0.000 2.653 26 T HA -0.217 4.133 4.350 0.000 0.000 0.267 26 T C 1.749 176.621 174.700 0.287 0.000 1.037 26 T CA 1.268 63.550 62.100 0.304 0.000 1.159 26 T CB -0.013 69.030 68.868 0.293 0.000 0.859 26 T HN 0.196 nan 8.240 nan 0.000 0.449 27 R N 0.746 121.371 120.500 0.209 0.000 2.148 27 R HA 0.056 4.396 4.340 0.000 0.000 0.223 27 R C 2.334 178.619 176.300 -0.024 0.000 1.088 27 R CA 0.566 56.817 56.100 0.252 0.000 0.985 27 R CB -0.563 29.970 30.300 0.387 0.000 0.880 27 R HN 0.338 nan 8.270 nan 0.000 0.451 28 N N 0.748 119.173 118.700 -0.459 0.000 2.084 28 N HA -0.159 4.581 4.740 0.000 0.000 0.190 28 N C 1.946 177.262 175.510 -0.323 0.000 1.030 28 N CA 1.421 53.836 53.050 -1.059 0.000 0.849 28 N CB -0.542 37.506 38.487 -0.732 0.000 1.012 28 N HN 0.222 nan 8.380 nan 0.000 0.423 29 c N 0.407 119.015 118.600 0.014 0.000 2.436 29 c HA -0.074 4.496 4.570 0.000 0.000 0.277 29 c C 2.596 176.913 174.090 0.378 0.000 1.241 29 c CA 0.877 57.357 56.329 0.251 0.000 1.721 29 c CB -1.815 40.931 42.510 0.393 0.000 2.043 29 c HN 0.666 nan 8.230 nan 0.000 0.472 30 W N 1.131 122.553 121.300 0.203 0.000 2.355 30 W HA -0.153 4.507 4.660 0.000 0.000 0.309 30 W C 2.409 178.942 176.519 0.023 0.000 1.206 30 W CA 1.982 59.362 57.345 0.057 0.000 1.284 30 W CB -0.888 28.580 29.460 0.013 0.000 1.145 30 W HN 0.455 nan 8.180 nan 0.000 0.502 31 Q N 1.204 121.068 119.800 0.106 0.000 2.045 31 Q HA -0.235 4.105 4.340 0.000 0.000 0.206 31 Q C 1.932 177.862 176.000 -0.117 0.000 0.991 31 Q CA 2.480 58.292 55.803 0.015 0.000 0.851 31 Q CB -1.062 27.819 28.738 0.240 0.000 0.911 31 Q HN 0.251 nan 8.270 nan 0.000 0.418 32 N N -0.945 117.713 118.700 -0.070 0.000 2.120 32 N HA -0.186 4.554 4.740 0.000 0.000 0.188 32 N C 1.686 177.192 175.510 -0.006 0.000 1.024 32 N CA 1.409 54.422 53.050 -0.062 0.000 0.852 32 N CB -0.499 38.017 38.487 0.049 0.000 1.003 32 N HN 0.382 nan 8.380 nan 0.000 0.424 33 Y N 1.826 122.006 120.300 -0.200 0.000 2.165 33 Y HA -0.100 4.450 4.550 0.000 0.000 0.286 33 Y C 2.323 178.046 175.900 -0.294 0.000 1.155 33 Y CA 1.249 59.062 58.100 -0.477 0.000 1.164 33 Y CB -0.369 37.816 38.460 -0.458 0.000 0.978 33 Y HN -0.020 nan 8.280 nan 0.000 0.513 34 L N -0.423 120.655 121.223 -0.243 0.000 2.005 34 L HA -0.213 4.127 4.340 0.000 0.000 0.207 34 L C 2.163 178.920 176.870 -0.188 0.000 1.072 34 L CA 1.618 56.292 54.840 -0.275 0.000 0.744 34 L CB -0.614 41.178 42.059 -0.445 0.000 0.895 34 L HN 0.184 nan 8.230 nan 0.000 0.433 35 D N -0.224 120.051 120.400 -0.208 0.000 2.126 35 D HA -0.277 4.363 4.640 0.000 0.000 0.190 35 D C 1.795 178.109 176.300 0.024 0.000 1.001 35 D CA 1.538 55.398 54.000 -0.232 0.000 0.841 35 D CB -0.330 40.066 40.800 -0.675 0.000 0.949 35 D HN 0.232 nan 8.370 nan 0.000 0.446 36 F N 1.158 121.104 119.950 -0.007 0.000 2.025 36 F HA -0.244 4.283 4.527 0.000 0.000 0.297 36 F C 2.422 178.146 175.800 -0.127 0.000 1.132 36 F CA 2.045 60.110 58.000 0.109 0.000 1.191 36 F CB -0.942 38.054 39.000 -0.007 0.000 0.963 36 F HN 0.087 nan 8.300 nan 0.000 0.481 37 H N -0.354 118.337 119.070 -0.632 0.000 2.422 37 H HA -0.085 4.471 4.556 0.000 0.000 0.298 37 H C 2.371 177.434 175.328 -0.440 0.000 1.098 37 H CA 1.852 57.468 56.048 -0.719 0.000 1.315 37 H CB -0.162 29.267 29.762 -0.554 0.000 1.382 37 H HN 0.268 nan 8.280 nan 0.000 0.523 38 R N -0.590 119.805 120.500 -0.175 0.000 2.073 38 R HA -0.097 4.243 4.340 0.000 0.000 0.229 38 R C 2.526 178.766 176.300 -0.100 0.000 1.120 38 R CA 1.166 57.205 56.100 -0.102 0.000 0.967 38 R CB -0.623 29.643 30.300 -0.056 0.000 0.862 38 R HN 0.371 nan 8.270 nan 0.000 0.436 39 C N 1.114 120.363 119.300 -0.086 0.000 2.435 39 C HA -0.061 4.399 4.460 0.000 0.000 0.279 39 C C 2.457 177.356 174.990 -0.151 0.000 1.321 39 C CA 0.737 59.725 59.018 -0.050 0.000 1.752 39 C CB -0.617 27.162 27.740 0.066 0.000 1.959 39 C HN 0.488 nan 8.230 nan 0.000 0.500 40 E N 0.559 120.569 120.200 -0.317 0.000 2.001 40 E HA -0.231 4.119 4.350 0.000 0.000 0.193 40 E C 2.267 178.761 176.600 -0.178 0.000 0.994 40 E CA 1.197 57.406 56.400 -0.319 0.000 0.815 40 E CB -0.325 29.035 29.700 -0.565 0.000 0.770 40 E HN 0.577 nan 8.360 nan 0.000 0.453 41 K N 0.133 120.434 120.400 -0.164 0.000 2.077 41 K HA -0.297 4.023 4.320 0.000 0.000 0.213 41 K C 2.017 178.575 176.600 -0.069 0.000 1.051 41 K CA 1.586 57.815 56.287 -0.097 0.000 0.929 41 K CB -0.306 32.145 32.500 -0.082 0.000 0.715 41 K HN 0.216 nan 8.250 nan 0.000 0.451 42 A N 1.181 123.961 122.820 -0.067 0.000 1.849 42 A HA -0.247 4.073 4.320 0.000 0.000 0.217 42 A C 2.120 179.680 177.584 -0.040 0.000 1.202 42 A CA 2.298 54.309 52.037 -0.043 0.000 0.629 42 A CB -0.556 18.424 19.000 -0.033 0.000 0.834 42 A HN 0.311 nan 8.150 nan 0.000 0.447 43 M N -0.331 119.240 119.600 -0.050 0.000 2.082 43 M HA -0.130 4.350 4.480 0.000 0.000 0.258 43 M C 2.206 178.484 176.300 -0.037 0.000 1.069 43 M CA 2.216 57.491 55.300 -0.041 0.000 1.102 43 M CB -2.391 30.180 32.600 -0.049 0.000 1.336 43 M HN 0.464 nan 8.290 nan 0.000 0.404 44 T N 1.357 115.884 114.554 -0.045 0.000 2.684 44 T HA -0.076 4.274 4.350 0.000 0.000 0.267 44 T C 1.275 175.959 174.700 -0.027 0.000 1.036 44 T CA 1.652 63.731 62.100 -0.035 0.000 1.148 44 T CB -0.369 68.475 68.868 -0.041 0.000 0.863 44 T HN 0.525 nan 8.240 nan 0.000 0.436 45 A N 0.885 123.688 122.820 -0.028 0.000 2.916 45 A HA 0.336 4.656 4.320 0.000 0.000 0.254 45 A C 1.406 178.980 177.584 -0.017 0.000 1.544 45 A CA 0.164 52.189 52.037 -0.020 0.000 1.224 45 A CB -0.358 18.630 19.000 -0.020 0.000 1.012 45 A HN 0.386 nan 8.150 nan 0.000 0.636 46 K N -1.885 118.505 120.400 -0.017 0.000 2.014 46 K HA 0.086 4.406 4.320 0.000 0.000 0.138 46 K C 1.123 177.715 176.600 -0.014 0.000 2.057 46 K CA 1.207 57.485 56.287 -0.015 0.000 1.047 46 K CB -0.736 31.755 32.500 -0.015 0.000 2.102 46 K HN 1.169 nan 8.250 nan 0.000 0.436 47 G N 0.978 109.768 108.800 -0.016 0.000 5.266 47 G HA2 -0.397 3.563 3.960 0.000 0.000 0.262 47 G HA3 -0.397 3.563 3.960 0.000 0.000 0.262 47 G C 0.849 175.740 174.900 -0.016 0.000 1.359 47 G CA 1.370 46.461 45.100 -0.014 0.000 0.955 47 G HN 1.322 nan 8.290 nan 0.000 0.754 48 G N 0.123 108.915 108.800 -0.014 0.000 2.314 48 G HA2 0.130 4.090 3.960 0.000 0.000 0.292 48 G HA3 0.130 4.090 3.960 0.000 0.000 0.292 48 G C 0.348 175.240 174.900 -0.013 0.000 1.059 48 G CA 1.274 46.365 45.100 -0.014 0.000 0.982 48 G HN 2.115 nan 8.290 nan 0.000 0.505 49 D N -3.202 117.191 120.400 -0.011 0.000 3.077 49 D HA -0.194 4.446 4.640 0.000 0.000 0.217 49 D C 1.122 177.416 176.300 -0.010 0.000 1.162 49 D CA 1.805 55.799 54.000 -0.010 0.000 0.943 49 D CB -1.391 39.403 40.800 -0.010 0.000 1.122 49 D HN 1.688 nan 8.370 nan 0.000 0.413 50 V N -1.845 118.062 119.914 -0.012 0.000 6.496 50 V HA -0.258 3.862 4.120 0.000 0.000 0.336 50 V C 0.825 176.911 176.094 -0.013 0.000 0.472 50 V CA 0.687 62.980 62.300 -0.012 0.000 0.692 50 V CB -2.429 29.388 31.823 -0.009 0.000 0.328 50 V HN 0.545 nan 8.190 nan 0.000 0.921 51 S N -0.198 115.491 115.700 -0.017 0.000 2.603 51 S HA 0.831 5.301 4.470 0.000 0.000 0.268 51 S C -0.041 174.546 174.600 -0.022 0.000 1.317 51 S CA -0.169 58.019 58.200 -0.020 0.000 1.012 51 S CB 2.443 65.629 63.200 -0.024 0.000 0.926 51 S HN 1.861 nan 8.310 nan 0.000 0.539 52 V N -2.161 117.741 119.914 -0.020 0.000 2.655 52 V HA 0.397 4.517 4.120 0.000 0.000 0.301 52 V C -0.195 175.891 176.094 -0.012 0.000 1.082 52 V CA -1.362 60.931 62.300 -0.012 0.000 0.899 52 V CB 0.183 32.011 31.823 0.009 0.000 1.014 52 V HN 1.227 nan 8.190 nan 0.000 0.429 53 C N 1.118 120.405 119.300 -0.022 0.000 2.518 53 C HA 0.524 4.984 4.460 0.000 0.000 0.456 53 C C 1.417 176.445 174.990 0.063 0.000 1.016 53 C CA -0.099 58.885 59.018 -0.057 0.000 1.210 53 C CB -1.288 26.377 27.740 -0.124 0.000 1.542 53 C HN 1.078 nan 8.230 nan 0.000 0.545 54 E N 2.098 122.327 120.200 0.048 0.000 2.112 54 E HA -0.113 4.237 4.350 0.000 0.000 0.190 54 E C 1.834 178.442 176.600 0.013 0.000 0.979 54 E CA 1.079 57.503 56.400 0.041 0.000 0.814 54 E CB -0.262 29.434 29.700 -0.007 0.000 0.762 54 E HN 0.859 nan 8.360 nan 0.000 0.460 55 W N 0.444 121.651 121.300 -0.156 0.000 2.304 55 W HA -0.332 4.328 4.660 0.000 0.000 0.315 55 W C 1.041 177.602 176.519 0.071 0.000 1.233 55 W CA 1.816 59.099 57.345 -0.102 0.000 1.261 55 W CB -0.502 28.893 29.460 -0.107 0.000 1.150 55 W HN 0.188 nan 8.180 nan 0.000 0.494 56 Y N 0.452 120.833 120.300 0.135 0.000 2.315 56 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 56 Y C 2.748 178.616 175.900 -0.053 0.000 1.154 56 Y CA 1.545 59.697 58.100 0.087 0.000 1.229 56 Y CB -1.468 37.182 38.460 0.317 0.000 0.980 56 Y HN 0.089 nan 8.280 nan 0.000 0.540 57 R N -0.175 120.231 120.500 -0.157 0.000 2.062 57 R HA -0.063 4.277 4.340 0.000 0.000 0.226 57 R C 2.354 178.181 176.300 -0.788 0.000 1.125 57 R CA 0.498 56.133 56.100 -0.774 0.000 0.966 57 R CB 0.136 29.797 30.300 -1.065 0.000 0.861 57 R HN 0.030 nan 8.270 nan 0.000 0.433 58 R N 0.254 120.385 120.500 -0.615 0.000 2.105 58 R HA -0.100 4.240 4.340 0.000 0.000 0.239 58 R C 2.185 178.156 176.300 -0.549 0.000 1.135 58 R CA 1.023 56.703 56.100 -0.700 0.000 0.967 58 R CB -0.861 28.827 30.300 -1.019 0.000 0.861 58 R HN 0.164 nan 8.270 nan 0.000 0.442 59 V N 0.867 120.469 119.914 -0.521 0.000 2.239 59 V HA -0.254 3.866 4.120 0.000 0.000 0.242 59 V C 2.231 178.248 176.094 -0.128 0.000 1.038 59 V CA 1.929 64.052 62.300 -0.294 0.000 1.002 59 V CB -0.838 30.764 31.823 -0.367 0.000 0.641 59 V HN 0.350 nan 8.190 nan 0.000 0.449 60 Y N 0.871 121.103 120.300 -0.112 0.000 2.365 60 Y HA -0.173 4.377 4.550 0.000 0.000 0.287 60 Y C 2.179 178.077 175.900 -0.003 0.000 1.162 60 Y CA 1.334 59.438 58.100 0.006 0.000 1.260 60 Y CB -0.643 37.884 38.460 0.113 0.000 0.976 60 Y HN 0.049 nan 8.280 nan 0.000 0.548 61 K N 0.580 120.686 120.400 -0.489 0.000 2.062 61 K HA -0.058 4.262 4.320 0.000 0.000 0.205 61 K C 2.236 178.733 176.600 -0.172 0.000 1.051 61 K CA 1.222 57.252 56.287 -0.428 0.000 0.941 61 K CB -0.336 31.843 32.500 -0.534 0.000 0.719 61 K HN 0.448 nan 8.250 nan 0.000 0.440 62 S N 1.460 117.084 115.700 -0.125 0.000 2.355 62 S HA -0.036 4.434 4.470 0.000 0.000 0.222 62 S C 2.065 176.630 174.600 -0.058 0.000 1.031 62 S CA 1.012 59.178 58.200 -0.056 0.000 0.993 62 S CB -0.131 63.068 63.200 -0.001 0.000 0.859 62 S HN 0.193 nan 8.310 nan 0.000 0.453 63 L N 0.578 121.778 121.223 -0.039 0.000 2.127 63 L HA 0.084 4.425 4.340 0.000 0.000 0.203 63 L C 0.720 177.534 176.870 -0.093 0.000 1.080 63 L CA 0.092 54.903 54.840 -0.048 0.000 0.768 63 L CB -0.579 41.469 42.059 -0.018 0.000 0.924 63 L HN 0.264 nan 8.230 nan 0.000 0.444 64 c N 2.151 120.746 118.600 -0.008 0.000 2.585 64 c HA 0.275 4.845 4.570 0.000 0.000 0.406 64 c C -1.624 172.304 174.090 -0.270 0.000 1.312 64 c CA -1.427 54.846 56.329 -0.094 0.000 1.924 64 c CB -0.200 42.449 42.510 0.233 0.000 2.578 64 c HN 0.182 nan 8.230 nan 0.000 0.580 65 P HA 0.160 nan 4.420 nan 0.000 0.271 65 P C 0.758 177.884 177.300 -0.290 0.000 1.218 65 P CA -0.112 62.688 63.100 -0.500 0.000 0.780 65 P CB 0.644 31.887 31.700 -0.763 0.000 0.901 66 I N 1.938 122.414 120.570 -0.158 0.000 2.143 66 I HA -0.357 3.813 4.170 0.000 0.000 0.245 66 I C 2.474 178.563 176.117 -0.046 0.000 1.068 66 I CA 2.191 63.451 61.300 -0.067 0.000 1.326 66 I CB -1.089 36.882 38.000 -0.048 0.000 1.028 66 I HN 0.364 nan 8.210 nan 0.000 0.412 67 S N -0.730 114.943 115.700 -0.045 0.000 2.374 67 S HA -0.243 4.227 4.470 0.000 0.000 0.227 67 S C 1.655 176.256 174.600 0.002 0.000 1.037 67 S CA 1.540 59.749 58.200 0.014 0.000 1.024 67 S CB -0.709 62.534 63.200 0.072 0.000 0.861 67 S HN 0.441 nan 8.310 nan 0.000 0.456 68 W N 1.876 122.910 121.300 -0.444 0.000 2.333 68 W HA -0.072 4.588 4.660 0.000 0.000 0.316 68 W C 2.535 178.421 176.519 -1.055 0.000 1.215 68 W CA 0.226 56.993 57.345 -0.963 0.000 1.278 68 W CB -1.587 27.186 29.460 -1.146 0.000 1.154 68 W HN 0.128 nan 8.180 nan 0.000 0.486 69 V N -0.082 119.676 119.914 -0.260 0.000 2.295 69 V HA -0.311 3.809 4.120 0.000 0.000 0.246 69 V C 2.225 178.391 176.094 0.120 0.000 1.049 69 V CA 2.260 64.599 62.300 0.065 0.000 1.024 69 V CB -1.677 30.333 31.823 0.313 0.000 0.648 69 V HN 0.075 nan 8.190 nan 0.000 0.447 70 S N 1.249 116.982 115.700 0.054 0.000 2.359 70 S HA -0.248 4.222 4.470 0.000 0.000 0.223 70 S C 2.204 176.845 174.600 0.068 0.000 1.039 70 S CA 2.302 60.543 58.200 0.069 0.000 1.042 70 S CB -0.797 62.425 63.200 0.036 0.000 0.915 70 S HN 0.882 nan 8.310 nan 0.000 0.439 71 T N -1.175 113.380 114.554 0.002 0.000 2.915 71 T HA -0.082 4.268 4.350 0.000 0.000 0.269 71 T C 1.433 176.247 174.700 0.190 0.000 1.071 71 T CA 0.768 62.894 62.100 0.044 0.000 1.132 71 T CB -0.387 68.468 68.868 -0.022 0.000 0.878 71 T HN 0.381 nan 8.240 nan 0.000 0.479 72 W N 2.389 123.728 121.300 0.064 0.000 2.379 72 W HA 0.087 4.747 4.660 0.000 0.000 0.307 72 W C 1.946 178.472 176.519 0.012 0.000 1.200 72 W CA 0.182 57.559 57.345 0.053 0.000 1.297 72 W CB -1.070 28.228 29.460 -0.270 0.000 1.140 72 W HN 0.299 nan 8.180 nan 0.000 0.507 73 D N 0.271 120.845 120.400 0.289 0.000 2.092 73 D HA -0.179 4.461 4.640 0.000 0.000 0.193 73 D C 1.497 177.852 176.300 0.092 0.000 0.994 73 D CA 1.849 55.934 54.000 0.142 0.000 0.828 73 D CB -0.753 40.153 40.800 0.177 0.000 0.963 73 D HN 0.045 nan 8.370 nan 0.000 0.450 74 D N 0.262 120.732 120.400 0.115 0.000 2.149 74 D HA -0.171 4.469 4.640 0.000 0.000 0.194 74 D C 2.173 178.535 176.300 0.104 0.000 1.001 74 D CA 1.058 55.114 54.000 0.093 0.000 0.849 74 D CB -0.114 40.739 40.800 0.089 0.000 0.939 74 D HN 0.009 nan 8.370 nan 0.000 0.449 75 R N 0.205 120.802 120.500 0.162 0.000 2.075 75 R HA 0.086 4.426 4.340 0.000 0.000 0.232 75 R C 2.309 178.708 176.300 0.166 0.000 1.126 75 R CA 0.929 57.152 56.100 0.204 0.000 0.963 75 R CB -0.268 30.247 30.300 0.359 0.000 0.858 75 R HN 0.194 nan 8.270 nan 0.000 0.435 76 R N -0.306 120.236 120.500 0.070 0.000 2.120 76 R HA -0.012 4.328 4.340 0.000 0.000 0.234 76 R C 2.101 178.393 176.300 -0.014 0.000 1.123 76 R CA 1.273 57.341 56.100 -0.052 0.000 0.975 76 R CB -0.333 29.770 30.300 -0.328 0.000 0.866 76 R HN 0.227 nan 8.270 nan 0.000 0.446 77 A N 2.002 124.826 122.820 0.008 0.000 1.841 77 A HA -0.199 4.121 4.320 0.000 0.000 0.214 77 A C 1.923 179.525 177.584 0.031 0.000 1.195 77 A CA 1.516 53.562 52.037 0.016 0.000 0.611 77 A CB -0.462 18.554 19.000 0.027 0.000 0.835 77 A HN 0.508 nan 8.150 nan 0.000 0.443 78 E N -0.635 119.594 120.200 0.048 0.000 2.516 78 E HA 0.267 4.617 4.350 0.000 0.000 0.199 78 E C 0.985 177.618 176.600 0.055 0.000 1.069 78 E CA 0.591 57.020 56.400 0.049 0.000 0.876 78 E CB -0.653 29.079 29.700 0.053 0.000 0.843 78 E HN 0.888 nan 8.360 nan 0.000 0.530 79 G N 1.216 110.055 108.800 0.065 0.000 2.153 79 G HA2 -0.358 3.602 3.960 0.000 0.000 0.252 79 G HA3 -0.358 3.602 3.960 0.000 0.000 0.252 79 G C 0.805 175.761 174.900 0.094 0.000 0.994 79 G CA 0.822 45.965 45.100 0.073 0.000 0.698 79 G HN 0.537 nan 8.290 nan 0.000 0.521 80 T N -2.557 112.067 114.554 0.118 0.000 3.186 80 T HA 0.496 4.846 4.350 0.000 0.000 0.257 80 T C 0.506 175.305 174.700 0.165 0.000 1.029 80 T CA -0.211 61.956 62.100 0.111 0.000 0.916 80 T CB 0.110 69.030 68.868 0.087 0.000 1.041 80 T HN 0.660 nan 8.240 nan 0.000 0.562 81 F N 5.140 125.112 119.950 0.037 0.000 2.462 81 F HA 0.355 4.882 4.527 0.000 0.000 0.360 81 F C -1.147 174.673 175.800 0.033 0.000 1.134 81 F CA -2.709 55.317 58.000 0.043 0.000 1.148 81 F CB 1.243 40.258 39.000 0.025 0.000 1.147 81 F HN -0.028 nan 8.300 nan 0.000 0.550 82 P HA 0.052 nan 4.420 nan 0.000 0.239 82 P C 0.431 177.506 177.300 -0.375 0.000 1.184 82 P CA 0.293 63.219 63.100 -0.291 0.000 0.760 82 P CB -0.031 31.527 31.700 -0.237 0.000 0.884 83 G N 0.601 108.897 108.800 -0.841 0.000 2.448 83 G HA2 0.324 4.284 3.960 0.000 0.000 0.285 83 G HA3 0.324 4.284 3.960 0.000 0.000 0.285 83 G C -0.768 174.081 174.900 -0.085 0.000 1.176 83 G CA -0.326 44.488 45.100 -0.476 0.000 0.852 83 G HN -0.117 nan 8.290 nan 0.000 0.530 84 K N 1.029 121.430 120.400 0.002 0.000 2.268 84 K HA 0.483 4.803 4.320 0.000 0.000 0.276 84 K C -0.008 176.619 176.600 0.045 0.000 1.080 84 K CA -0.203 56.105 56.287 0.035 0.000 0.910 84 K CB 0.296 32.807 32.500 0.020 0.000 1.163 84 K HN 0.381 nan 8.250 nan 0.000 0.465 85 I N 0.000 120.612 120.570 0.070 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.317 61.300 0.029 0.000 1.566 85 I CB 0.000 38.013 38.000 0.021 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494