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_H 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 58.152 58.100 0.086 0.000 0.000 11 Y CB 0.000 38.511 38.460 0.085 0.000 0.000 12 Q N 2.303 121.950 119.800 -0.255 0.000 1.990 12 Q HA 0.188 4.528 4.340 -0.000 0.000 0.195 12 Q C 0.328 176.099 176.000 -0.382 0.000 0.977 12 Q CA 1.435 57.119 55.803 -0.199 0.000 0.828 12 Q CB 0.252 28.904 28.738 -0.144 0.000 0.896 12 Q HN 0.618 nan 8.270 nan 0.000 0.447 13 T N -1.372 112.793 114.554 -0.648 0.000 2.769 13 T HA 0.578 4.928 4.350 -0.000 0.000 0.306 13 T C -1.665 172.679 174.700 -0.594 0.000 1.400 13 T CA -0.154 61.606 62.100 -0.567 0.000 1.007 13 T CB 1.264 70.010 68.868 -0.204 0.000 1.392 13 T HN 0.267 nan 8.240 nan 0.000 0.500 14 A N 3.915 126.561 122.820 -0.290 0.000 2.584 14 A HA 0.476 4.796 4.320 -0.000 0.000 0.239 14 A C -1.812 175.758 177.584 -0.024 0.000 1.043 14 A CA -0.311 51.654 52.037 -0.121 0.000 0.756 14 A CB -0.630 18.344 19.000 -0.044 0.000 0.963 14 A HN 0.659 nan 8.150 nan 0.000 0.511 15 P HA 0.329 nan 4.420 nan 0.000 0.282 15 P C -0.247 177.179 177.300 0.210 0.000 1.287 15 P CA -0.611 62.586 63.100 0.163 0.000 0.792 15 P CB 0.432 32.272 31.700 0.232 0.000 1.163 16 F N 0.982 120.993 119.950 0.101 0.000 2.572 16 F HA 0.155 4.682 4.527 -0.000 0.000 0.370 16 F C 0.226 176.120 175.800 0.156 0.000 1.103 16 F CA 0.375 58.442 58.000 0.112 0.000 1.286 16 F CB 0.050 39.101 39.000 0.084 0.000 1.105 16 F HN 0.095 nan 8.300 nan 0.000 0.583 17 D N 3.825 123.802 120.400 -0.705 0.000 2.446 17 D HA 0.126 4.766 4.640 -0.000 0.000 0.251 17 D C 0.902 176.730 176.300 -0.787 0.000 1.137 17 D CA 0.169 53.912 54.000 -0.429 0.000 0.890 17 D CB 1.369 42.220 40.800 0.085 0.000 1.071 17 D HN 0.616 nan 8.370 nan 0.000 0.528 18 S N 3.988 119.292 115.700 -0.661 0.000 2.413 18 S HA -0.315 4.155 4.470 -0.000 0.000 0.237 18 S C 1.754 176.231 174.600 -0.204 0.000 1.044 18 S CA 1.035 59.064 58.200 -0.285 0.000 1.024 18 S CB -0.342 62.893 63.200 0.057 0.000 0.829 18 S HN 0.676 nan 8.310 nan 0.000 0.475 19 R N 0.439 120.782 120.500 -0.261 0.000 2.189 19 R HA 0.058 4.398 4.340 -0.000 0.000 0.223 19 R C -0.202 175.746 176.300 -0.587 0.000 1.092 19 R CA 0.810 56.649 56.100 -0.435 0.000 0.989 19 R CB -0.569 29.376 30.300 -0.592 0.000 0.876 19 R HN 0.565 nan 8.270 nan 0.000 0.457 20 F N 2.129 122.008 119.950 -0.118 0.000 2.449 20 F HA 0.391 4.918 4.527 -0.000 0.000 0.329 20 F C -1.835 173.903 175.800 -0.105 0.000 1.245 20 F CA -2.569 55.392 58.000 -0.065 0.000 1.193 20 F CB 1.847 40.826 39.000 -0.034 0.000 1.425 20 F HN -0.084 nan 8.300 nan 0.000 0.544 21 P HA 0.061 nan 4.420 nan 0.000 0.261 21 P C -0.412 177.033 177.300 0.242 0.000 1.268 21 P CA 0.452 63.676 63.100 0.206 0.000 0.833 21 P CB 0.571 32.422 31.700 0.251 0.000 1.231 22 N N 0.036 118.843 118.700 0.178 0.000 2.471 22 N HA 0.111 4.851 4.740 -0.000 0.000 0.288 22 N C 1.050 176.641 175.510 0.135 0.000 1.220 22 N CA -0.569 52.570 53.050 0.147 0.000 0.893 22 N CB 1.145 39.700 38.487 0.112 0.000 1.256 22 N HN -0.120 nan 8.380 nan 0.000 0.534 23 Q N 0.150 120.014 119.800 0.107 0.000 2.242 23 Q HA -0.202 4.138 4.340 -0.000 0.000 0.211 23 Q C -0.014 176.039 176.000 0.088 0.000 0.992 23 Q CA 1.532 57.388 55.803 0.089 0.000 0.889 23 Q CB -0.002 28.777 28.738 0.068 0.000 0.913 23 Q HN 0.372 nan 8.270 nan 0.000 0.422 24 N N 0.369 119.128 118.700 0.097 0.000 2.415 24 N HA -0.016 4.724 4.740 -0.000 0.000 0.246 24 N C -0.268 175.319 175.510 0.127 0.000 1.078 24 N CA 0.204 53.316 53.050 0.103 0.000 0.942 24 N CB 1.004 39.550 38.487 0.098 0.000 1.140 24 N HN 0.179 nan 8.380 nan 0.000 0.501 25 Q N 1.894 121.760 119.800 0.110 0.000 2.319 25 Q HA 0.050 4.390 4.340 -0.000 0.000 0.202 25 Q C 0.998 177.063 176.000 0.108 0.000 0.896 25 Q CA 0.230 56.089 55.803 0.093 0.000 0.942 25 Q CB 0.117 28.883 28.738 0.046 0.000 1.083 25 Q HN 0.629 nan 8.270 nan 0.000 0.510 26 T N 0.986 115.647 114.554 0.179 0.000 2.653 26 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 26 T C 1.750 176.621 174.700 0.285 0.000 1.037 26 T CA 1.265 63.542 62.100 0.296 0.000 1.159 26 T CB -0.003 69.035 68.868 0.285 0.000 0.859 26 T HN 0.191 nan 8.240 nan 0.000 0.449 27 R N 0.741 121.368 120.500 0.213 0.000 2.148 27 R HA 0.051 4.391 4.340 -0.000 0.000 0.223 27 R C 2.341 178.632 176.300 -0.014 0.000 1.088 27 R CA 0.602 56.858 56.100 0.260 0.000 0.985 27 R CB -0.587 29.952 30.300 0.398 0.000 0.880 27 R HN 0.340 nan 8.270 nan 0.000 0.451 28 N N 0.744 119.176 118.700 -0.446 0.000 2.084 28 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 28 N C 1.959 177.273 175.510 -0.327 0.000 1.030 28 N CA 1.521 53.936 53.050 -1.058 0.000 0.849 28 N CB -0.603 37.448 38.487 -0.726 0.000 1.012 28 N HN 0.224 nan 8.380 nan 0.000 0.423 29 c N 0.498 119.100 118.600 0.004 0.000 2.413 29 c HA -0.087 4.483 4.570 -0.000 0.000 0.277 29 c C 2.600 176.906 174.090 0.360 0.000 1.228 29 c CA 0.955 57.424 56.329 0.233 0.000 1.731 29 c CB -1.826 40.904 42.510 0.366 0.000 2.042 29 c HN 0.667 nan 8.230 nan 0.000 0.468 30 W N 1.097 122.514 121.300 0.195 0.000 2.335 30 W HA -0.173 4.487 4.660 -0.000 0.000 0.311 30 W C 2.424 178.949 176.519 0.010 0.000 1.213 30 W CA 1.989 59.361 57.345 0.045 0.000 1.274 30 W CB -0.875 28.591 29.460 0.010 0.000 1.148 30 W HN 0.456 nan 8.180 nan 0.000 0.498 31 Q N 1.167 121.012 119.800 0.075 0.000 2.045 31 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 31 Q C 1.932 177.852 176.000 -0.135 0.000 0.991 31 Q CA 2.488 58.280 55.803 -0.017 0.000 0.851 31 Q CB -1.064 27.797 28.738 0.205 0.000 0.911 31 Q HN 0.267 nan 8.270 nan 0.000 0.418 32 N N -0.982 117.667 118.700 -0.085 0.000 2.120 32 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 32 N C 1.687 177.196 175.510 -0.001 0.000 1.024 32 N CA 1.391 54.397 53.050 -0.072 0.000 0.852 32 N CB -0.483 38.025 38.487 0.034 0.000 1.003 32 N HN 0.377 nan 8.380 nan 0.000 0.424 33 Y N 1.870 122.054 120.300 -0.194 0.000 2.207 33 Y HA -0.104 4.446 4.550 -0.000 0.000 0.287 33 Y C 2.310 178.040 175.900 -0.283 0.000 1.156 33 Y CA 1.240 59.063 58.100 -0.461 0.000 1.182 33 Y CB -0.368 37.808 38.460 -0.473 0.000 0.979 33 Y HN -0.017 nan 8.280 nan 0.000 0.521 34 L N -0.448 120.633 121.223 -0.237 0.000 2.023 34 L HA -0.208 4.132 4.340 -0.000 0.000 0.205 34 L C 2.165 178.920 176.870 -0.191 0.000 1.073 34 L CA 1.601 56.272 54.840 -0.283 0.000 0.745 34 L CB -0.599 41.181 42.059 -0.465 0.000 0.900 34 L HN 0.173 nan 8.230 nan 0.000 0.435 35 D N -0.245 120.029 120.400 -0.211 0.000 2.126 35 D HA -0.274 4.366 4.640 -0.000 0.000 0.190 35 D C 1.803 178.118 176.300 0.025 0.000 1.001 35 D CA 1.497 55.358 54.000 -0.231 0.000 0.841 35 D CB -0.300 40.101 40.800 -0.665 0.000 0.949 35 D HN 0.234 nan 8.370 nan 0.000 0.446 36 F N 1.148 121.090 119.950 -0.014 0.000 2.026 36 F HA -0.233 4.294 4.527 -0.000 0.000 0.296 36 F C 2.399 178.119 175.800 -0.132 0.000 1.133 36 F CA 1.982 60.048 58.000 0.109 0.000 1.188 36 F CB -0.887 38.123 39.000 0.017 0.000 0.968 36 F HN 0.074 nan 8.300 nan 0.000 0.476 37 H N -0.353 118.355 119.070 -0.603 0.000 2.422 37 H HA -0.061 4.495 4.556 -0.000 0.000 0.298 37 H C 2.358 177.424 175.328 -0.437 0.000 1.098 37 H CA 1.781 57.407 56.048 -0.704 0.000 1.315 37 H CB -0.158 29.275 29.762 -0.549 0.000 1.382 37 H HN 0.263 nan 8.280 nan 0.000 0.523 38 R N -0.579 119.814 120.500 -0.179 0.000 2.073 38 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 38 R C 2.521 178.759 176.300 -0.103 0.000 1.120 38 R CA 1.190 57.226 56.100 -0.107 0.000 0.967 38 R CB -0.653 29.611 30.300 -0.060 0.000 0.862 38 R HN 0.370 nan 8.270 nan 0.000 0.436 39 C N 1.164 120.413 119.300 -0.085 0.000 2.435 39 C HA -0.070 4.390 4.460 -0.000 0.000 0.279 39 C C 2.481 177.379 174.990 -0.154 0.000 1.321 39 C CA 0.789 59.776 59.018 -0.052 0.000 1.752 39 C CB -0.639 27.137 27.740 0.061 0.000 1.959 39 C HN 0.493 nan 8.230 nan 0.000 0.500 40 E N 0.543 120.551 120.200 -0.320 0.000 2.006 40 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 40 E C 2.276 178.767 176.600 -0.182 0.000 0.993 40 E CA 1.207 57.413 56.400 -0.323 0.000 0.808 40 E CB -0.339 29.010 29.700 -0.585 0.000 0.764 40 E HN 0.590 nan 8.360 nan 0.000 0.449 41 K N 0.153 120.452 120.400 -0.168 0.000 2.077 41 K HA -0.293 4.027 4.320 -0.000 0.000 0.213 41 K C 2.019 178.575 176.600 -0.072 0.000 1.051 41 K CA 1.564 57.791 56.287 -0.100 0.000 0.929 41 K CB -0.304 32.144 32.500 -0.087 0.000 0.715 41 K HN 0.215 nan 8.250 nan 0.000 0.451 42 A N 1.210 123.988 122.820 -0.070 0.000 1.849 42 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 42 A C 2.120 179.679 177.584 -0.043 0.000 1.202 42 A CA 2.299 54.309 52.037 -0.046 0.000 0.629 42 A CB -0.567 18.411 19.000 -0.036 0.000 0.834 42 A HN 0.308 nan 8.150 nan 0.000 0.447 43 M N -0.335 119.233 119.600 -0.053 0.000 2.082 43 M HA -0.134 4.346 4.480 -0.000 0.000 0.258 43 M C 2.211 178.488 176.300 -0.039 0.000 1.069 43 M CA 2.250 57.523 55.300 -0.044 0.000 1.102 43 M CB -2.391 30.177 32.600 -0.052 0.000 1.336 43 M HN 0.469 nan 8.290 nan 0.000 0.404 44 T N 1.273 115.798 114.554 -0.048 0.000 2.684 44 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 44 T C 1.259 175.941 174.700 -0.029 0.000 1.036 44 T CA 1.615 63.693 62.100 -0.038 0.000 1.148 44 T CB -0.360 68.482 68.868 -0.044 0.000 0.863 44 T HN 0.522 nan 8.240 nan 0.000 0.436 45 A N 0.847 123.649 122.820 -0.030 0.000 3.019 45 A HA 0.359 4.679 4.320 -0.000 0.000 0.262 45 A C 1.398 178.971 177.584 -0.019 0.000 1.509 45 A CA 0.091 52.115 52.037 -0.022 0.000 1.159 45 A CB -0.327 18.660 19.000 -0.022 0.000 1.042 45 A HN 0.372 nan 8.150 nan 0.000 0.641 46 K N -1.841 118.548 120.400 -0.019 0.000 2.014 46 K HA 0.087 4.407 4.320 -0.000 0.000 0.138 46 K C 1.124 177.714 176.600 -0.016 0.000 2.057 46 K CA 1.222 57.499 56.287 -0.016 0.000 1.047 46 K CB -0.725 31.765 32.500 -0.017 0.000 2.102 46 K HN 1.177 nan 8.250 nan 0.000 0.436 47 G N 0.962 109.752 108.800 -0.018 0.000 5.266 47 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.262 47 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.262 47 G C 0.852 175.742 174.900 -0.017 0.000 1.359 47 G CA 1.352 46.443 45.100 -0.016 0.000 0.955 47 G HN 1.321 nan 8.290 nan 0.000 0.754 48 G N 0.137 108.927 108.800 -0.016 0.000 2.314 48 G HA2 0.127 4.087 3.960 -0.000 0.000 0.292 48 G HA3 0.127 4.087 3.960 -0.000 0.000 0.292 48 G C 0.352 175.243 174.900 -0.015 0.000 1.059 48 G CA 1.279 46.369 45.100 -0.016 0.000 0.982 48 G HN 2.109 nan 8.290 nan 0.000 0.505 49 D N -3.197 117.195 120.400 -0.013 0.000 3.077 49 D HA -0.195 4.445 4.640 -0.000 0.000 0.217 49 D C 1.121 177.414 176.300 -0.012 0.000 1.162 49 D CA 1.820 55.813 54.000 -0.011 0.000 0.943 49 D CB -1.378 39.416 40.800 -0.011 0.000 1.122 49 D HN 1.689 nan 8.370 nan 0.000 0.413 50 V N -1.845 118.061 119.914 -0.013 0.000 6.629 50 V HA -0.255 3.865 4.120 -0.000 0.000 0.347 50 V C 0.805 176.890 176.094 -0.015 0.000 0.444 50 V CA 0.677 62.969 62.300 -0.013 0.000 0.717 50 V CB -2.425 29.392 31.823 -0.010 0.000 0.354 50 V HN 0.539 nan 8.190 nan 0.000 0.961 51 S N -0.181 115.507 115.700 -0.019 0.000 2.603 51 S HA 0.839 5.309 4.470 -0.000 0.000 0.268 51 S C -0.043 174.542 174.600 -0.025 0.000 1.317 51 S CA -0.177 58.010 58.200 -0.022 0.000 1.012 51 S CB 2.461 65.646 63.200 -0.026 0.000 0.926 51 S HN 1.862 nan 8.310 nan 0.000 0.539 52 V N -2.189 117.711 119.914 -0.023 0.000 2.655 52 V HA 0.399 4.519 4.120 -0.000 0.000 0.301 52 V C -0.222 175.863 176.094 -0.015 0.000 1.082 52 V CA -1.358 60.933 62.300 -0.015 0.000 0.899 52 V CB 0.195 32.022 31.823 0.006 0.000 1.014 52 V HN 1.212 nan 8.190 nan 0.000 0.429 53 C N 1.186 120.471 119.300 -0.025 0.000 2.518 53 C HA 0.516 4.976 4.460 -0.000 0.000 0.456 53 C C 1.420 176.449 174.990 0.065 0.000 1.016 53 C CA -0.118 58.865 59.018 -0.059 0.000 1.210 53 C CB -1.353 26.312 27.740 -0.125 0.000 1.542 53 C HN 1.078 nan 8.230 nan 0.000 0.545 54 E N 2.011 122.240 120.200 0.049 0.000 2.112 54 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 54 E C 1.833 178.443 176.600 0.015 0.000 0.979 54 E CA 1.020 57.444 56.400 0.039 0.000 0.814 54 E CB -0.241 29.454 29.700 -0.009 0.000 0.762 54 E HN 0.859 nan 8.360 nan 0.000 0.460 55 W N 0.435 121.647 121.300 -0.147 0.000 2.304 55 W HA -0.325 4.335 4.660 -0.000 0.000 0.315 55 W C 1.016 177.583 176.519 0.079 0.000 1.233 55 W CA 1.761 59.052 57.345 -0.090 0.000 1.261 55 W CB -0.502 28.904 29.460 -0.089 0.000 1.150 55 W HN 0.178 nan 8.180 nan 0.000 0.494 56 Y N 0.514 120.896 120.300 0.136 0.000 2.256 56 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 56 Y C 2.764 178.609 175.900 -0.092 0.000 1.155 56 Y CA 1.601 59.749 58.100 0.079 0.000 1.203 56 Y CB -1.475 37.174 38.460 0.315 0.000 0.980 56 Y HN 0.091 nan 8.280 nan 0.000 0.530 57 R N -0.204 120.179 120.500 -0.196 0.000 2.075 57 R HA -0.061 4.279 4.340 -0.000 0.000 0.226 57 R C 2.350 178.162 176.300 -0.814 0.000 1.114 57 R CA 0.458 56.055 56.100 -0.838 0.000 0.972 57 R CB 0.144 29.769 30.300 -1.124 0.000 0.869 57 R HN 0.036 nan 8.270 nan 0.000 0.437 58 R N 0.228 120.353 120.500 -0.626 0.000 2.091 58 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 58 R C 2.183 178.157 176.300 -0.544 0.000 1.136 58 R CA 1.025 56.704 56.100 -0.701 0.000 0.959 58 R CB -0.861 28.824 30.300 -1.025 0.000 0.856 58 R HN 0.159 nan 8.270 nan 0.000 0.437 59 V N 0.892 120.496 119.914 -0.517 0.000 2.239 59 V HA -0.252 3.868 4.120 -0.000 0.000 0.242 59 V C 2.236 178.258 176.094 -0.120 0.000 1.038 59 V CA 1.920 64.047 62.300 -0.288 0.000 1.002 59 V CB -0.821 30.784 31.823 -0.363 0.000 0.641 59 V HN 0.347 nan 8.190 nan 0.000 0.449 60 Y N 0.880 121.110 120.300 -0.116 0.000 2.365 60 Y HA -0.167 4.383 4.550 0.000 0.000 0.287 60 Y C 2.170 178.068 175.900 -0.003 0.000 1.162 60 Y CA 1.289 59.391 58.100 0.003 0.000 1.260 60 Y CB -0.661 37.863 38.460 0.108 0.000 0.976 60 Y HN 0.051 nan 8.280 nan 0.000 0.548 61 K N 0.568 120.705 120.400 -0.439 0.000 2.062 61 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 61 K C 2.231 178.743 176.600 -0.147 0.000 1.051 61 K CA 1.210 57.267 56.287 -0.383 0.000 0.941 61 K CB -0.324 31.868 32.500 -0.514 0.000 0.719 61 K HN 0.448 nan 8.250 nan 0.000 0.440 62 S N 1.419 117.054 115.700 -0.110 0.000 2.355 62 S HA -0.028 4.442 4.470 -0.000 0.000 0.222 62 S C 2.061 176.631 174.600 -0.050 0.000 1.031 62 S CA 0.988 59.160 58.200 -0.048 0.000 0.993 62 S CB -0.119 63.082 63.200 0.002 0.000 0.859 62 S HN 0.190 nan 8.310 nan 0.000 0.453 63 L N 0.608 121.811 121.223 -0.033 0.000 2.127 63 L HA 0.087 4.427 4.340 -0.000 0.000 0.203 63 L C 0.735 177.550 176.870 -0.093 0.000 1.080 63 L CA 0.076 54.888 54.840 -0.047 0.000 0.768 63 L CB -0.594 41.452 42.059 -0.021 0.000 0.924 63 L HN 0.262 nan 8.230 nan 0.000 0.444 64 c N 2.120 120.714 118.600 -0.010 0.000 2.632 64 c HA 0.268 4.838 4.570 -0.000 0.000 0.415 64 c C -1.632 172.294 174.090 -0.274 0.000 1.332 64 c CA -1.399 54.867 56.329 -0.104 0.000 1.874 64 c CB -0.249 42.390 42.510 0.214 0.000 2.596 64 c HN 0.181 nan 8.230 nan 0.000 0.590 65 P HA 0.177 nan 4.420 nan 0.000 0.275 65 P C 0.764 177.894 177.300 -0.283 0.000 1.228 65 P CA -0.149 62.655 63.100 -0.493 0.000 0.786 65 P CB 0.631 31.882 31.700 -0.748 0.000 0.927 66 I N 1.898 122.379 120.570 -0.149 0.000 2.113 66 I HA -0.363 3.807 4.170 -0.000 0.000 0.242 66 I C 2.452 178.547 176.117 -0.037 0.000 1.057 66 I CA 2.215 63.480 61.300 -0.058 0.000 1.314 66 I CB -1.104 36.872 38.000 -0.041 0.000 1.022 66 I HN 0.363 nan 8.210 nan 0.000 0.408 67 S N -0.801 114.876 115.700 -0.038 0.000 2.374 67 S HA -0.240 4.230 4.470 -0.000 0.000 0.227 67 S C 1.653 176.258 174.600 0.009 0.000 1.037 67 S CA 1.503 59.714 58.200 0.018 0.000 1.024 67 S CB -0.695 62.549 63.200 0.072 0.000 0.861 67 S HN 0.444 nan 8.310 nan 0.000 0.456 68 W N 1.868 122.913 121.300 -0.424 0.000 2.354 68 W HA -0.060 4.600 4.660 0.000 0.000 0.315 68 W C 2.523 178.441 176.519 -1.002 0.000 1.206 68 W CA 0.181 56.976 57.345 -0.917 0.000 1.290 68 W CB -1.540 27.265 29.460 -1.091 0.000 1.152 68 W HN 0.123 nan 8.180 nan 0.000 0.489 69 V N -0.125 119.656 119.914 -0.221 0.000 2.295 69 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 69 V C 2.228 178.405 176.094 0.139 0.000 1.049 69 V CA 2.227 64.580 62.300 0.089 0.000 1.024 69 V CB -1.657 30.354 31.823 0.314 0.000 0.648 69 V HN 0.068 nan 8.190 nan 0.000 0.447 70 S N 1.287 117.028 115.700 0.070 0.000 2.359 70 S HA -0.259 4.211 4.470 -0.000 0.000 0.223 70 S C 2.211 176.859 174.600 0.080 0.000 1.039 70 S CA 2.349 60.597 58.200 0.080 0.000 1.042 70 S CB -0.821 62.405 63.200 0.044 0.000 0.915 70 S HN 0.880 nan 8.310 nan 0.000 0.439 71 T N -1.171 113.390 114.554 0.012 0.000 2.867 71 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 71 T C 1.445 176.262 174.700 0.196 0.000 1.057 71 T CA 0.817 62.945 62.100 0.047 0.000 1.136 71 T CB -0.408 68.444 68.868 -0.027 0.000 0.874 71 T HN 0.386 nan 8.240 nan 0.000 0.466 72 W N 2.393 123.749 121.300 0.095 0.000 2.379 72 W HA 0.079 4.739 4.660 -0.000 0.000 0.307 72 W C 1.939 178.513 176.519 0.091 0.000 1.200 72 W CA 0.227 57.647 57.345 0.125 0.000 1.297 72 W CB -1.036 28.329 29.460 -0.158 0.000 1.140 72 W HN 0.312 nan 8.180 nan 0.000 0.507 73 D N 0.235 120.833 120.400 0.329 0.000 2.084 73 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 73 D C 1.505 177.875 176.300 0.117 0.000 0.990 73 D CA 1.810 55.913 54.000 0.172 0.000 0.826 73 D CB -0.754 40.163 40.800 0.196 0.000 0.971 73 D HN 0.037 nan 8.370 nan 0.000 0.453 74 D N 0.305 120.784 120.400 0.133 0.000 2.157 74 D HA -0.173 4.467 4.640 -0.000 0.000 0.191 74 D C 2.173 178.542 176.300 0.116 0.000 1.004 74 D CA 1.084 55.147 54.000 0.104 0.000 0.854 74 D CB -0.120 40.738 40.800 0.096 0.000 0.936 74 D HN 0.002 nan 8.370 nan 0.000 0.446 75 R N 0.215 120.822 120.500 0.178 0.000 2.081 75 R HA 0.081 4.421 4.340 -0.000 0.000 0.235 75 R C 2.313 178.721 176.300 0.181 0.000 1.131 75 R CA 0.952 57.180 56.100 0.215 0.000 0.960 75 R CB -0.267 30.249 30.300 0.360 0.000 0.856 75 R HN 0.195 nan 8.270 nan 0.000 0.436 76 R N -0.302 120.259 120.500 0.102 0.000 2.120 76 R HA -0.023 4.317 4.340 -0.000 0.000 0.234 76 R C 2.110 178.407 176.300 -0.006 0.000 1.123 76 R CA 1.281 57.360 56.100 -0.035 0.000 0.975 76 R CB -0.353 29.763 30.300 -0.308 0.000 0.866 76 R HN 0.230 nan 8.270 nan 0.000 0.446 77 A N 2.033 124.863 122.820 0.017 0.000 1.841 77 A HA -0.206 4.114 4.320 -0.000 0.000 0.214 77 A C 1.948 179.553 177.584 0.034 0.000 1.195 77 A CA 1.557 53.606 52.037 0.021 0.000 0.611 77 A CB -0.499 18.521 19.000 0.033 0.000 0.835 77 A HN 0.514 nan 8.150 nan 0.000 0.443 78 E N -0.685 119.546 120.200 0.051 0.000 2.516 78 E HA 0.250 4.600 4.350 -0.000 0.000 0.199 78 E C 0.995 177.628 176.600 0.055 0.000 1.069 78 E CA 0.631 57.061 56.400 0.050 0.000 0.876 78 E CB -0.641 29.092 29.700 0.054 0.000 0.843 78 E HN 0.929 nan 8.360 nan 0.000 0.530 79 G N 1.152 109.991 108.800 0.065 0.000 2.153 79 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.252 79 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.252 79 G C 0.777 175.733 174.900 0.093 0.000 0.994 79 G CA 0.778 45.921 45.100 0.072 0.000 0.698 79 G HN 0.535 nan 8.290 nan 0.000 0.521 80 T N -2.525 112.099 114.554 0.117 0.000 3.176 80 T HA 0.502 4.852 4.350 -0.000 0.000 0.263 80 T C 0.475 175.270 174.700 0.158 0.000 1.021 80 T CA -0.230 61.934 62.100 0.108 0.000 0.905 80 T CB 0.091 69.009 68.868 0.083 0.000 1.057 80 T HN 0.671 nan 8.240 nan 0.000 0.558 81 F N 5.034 125.008 119.950 0.040 0.000 2.438 81 F HA 0.361 4.888 4.527 -0.000 0.000 0.360 81 F C -1.154 174.669 175.800 0.038 0.000 1.118 81 F CA -2.585 55.444 58.000 0.048 0.000 1.164 81 F CB 1.291 40.310 39.000 0.032 0.000 1.131 81 F HN -0.032 nan 8.300 nan 0.000 0.527 82 P HA 0.049 nan 4.420 nan 0.000 0.239 82 P C 0.420 177.521 177.300 -0.331 0.000 1.184 82 P CA 0.304 63.239 63.100 -0.274 0.000 0.760 82 P CB -0.023 31.530 31.700 -0.245 0.000 0.884 83 G N 0.584 108.943 108.800 -0.735 0.000 2.448 83 G HA2 0.328 4.288 3.960 -0.000 0.000 0.285 83 G HA3 0.328 4.288 3.960 -0.000 0.000 0.285 83 G C -0.775 174.155 174.900 0.050 0.000 1.176 83 G CA -0.339 44.582 45.100 -0.299 0.000 0.852 83 G HN -0.124 nan 8.290 nan 0.000 0.530 84 K N 1.101 121.543 120.400 0.069 0.000 2.263 84 K HA 0.472 4.792 4.320 -0.000 0.000 0.282 84 K C 0.021 176.656 176.600 0.060 0.000 1.089 84 K CA -0.181 56.147 56.287 0.069 0.000 0.907 84 K CB 0.238 32.763 32.500 0.040 0.000 1.148 84 K HN 0.378 nan 8.250 nan 0.000 0.470 85 I N 0.000 120.613 120.570 0.071 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.309 61.300 0.016 0.000 1.566 85 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494