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 2dyr_1_U DATA FIRST_RESID 7 DATA SEQUENCE KIKNYQTAPF DSRFPNQNQT RNcWQNYLDF HRcEKAMTAK GGDVSVcEWY DATA SEQUENCE RRVYKSLcPI SWVSTWDDRR AEGTFPGKI 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.608 176.600 0.014 0.000 0.988 7 K CA 0.000 56.296 56.287 0.015 0.000 0.838 7 K CB 0.000 32.505 32.500 0.009 0.000 1.064 8 I N 0.759 121.336 120.570 0.013 0.000 5.538 8 I HA -0.319 3.851 4.170 0.000 0.000 0.130 8 I C 0.386 176.523 176.117 0.035 0.000 1.814 8 I CA 1.432 62.733 61.300 0.002 0.000 2.037 8 I CB -0.688 37.290 38.000 -0.035 0.000 3.356 8 I HN 0.605 nan 8.210 nan 0.000 0.169 9 K N 0.376 120.820 120.400 0.073 0.000 4.085 9 K HA 0.515 4.835 4.320 0.000 0.000 0.195 9 K C 1.044 177.737 176.600 0.155 0.000 1.134 9 K CA 0.781 57.154 56.287 0.143 0.000 1.809 9 K CB -0.020 32.553 32.500 0.121 0.000 2.561 9 K HN 0.203 nan 8.250 nan 0.000 0.604 10 N N -0.988 117.801 118.700 0.148 0.000 2.815 10 N HA -0.241 4.499 4.740 0.000 0.000 0.248 10 N C -1.599 174.019 175.510 0.180 0.000 1.110 10 N CA 0.504 53.633 53.050 0.130 0.000 0.699 10 N CB -1.765 36.773 38.487 0.084 0.000 1.040 10 N HN 0.421 nan 8.380 nan 0.000 0.555 11 Y N 0.949 121.291 120.300 0.070 0.000 2.620 11 Y HA 0.006 4.556 4.550 0.000 0.000 0.330 11 Y C 1.598 177.507 175.900 0.015 0.000 1.186 11 Y CA 0.924 59.061 58.100 0.062 0.000 1.467 11 Y CB 0.555 39.032 38.460 0.028 0.000 1.262 11 Y HN 0.248 nan 8.280 nan 0.000 0.550 12 Q N 2.665 122.298 119.800 -0.279 0.000 2.240 12 Q HA 0.094 4.434 4.340 0.000 0.000 0.194 12 Q C 0.065 175.690 176.000 -0.626 0.000 0.982 12 Q CA 1.021 56.649 55.803 -0.291 0.000 0.842 12 Q CB 0.565 29.197 28.738 -0.178 0.000 0.941 12 Q HN 0.689 nan 8.270 nan 0.000 0.516 13 T N -1.208 112.841 114.554 -0.842 0.000 2.816 13 T HA 0.560 4.910 4.350 0.000 0.000 0.299 13 T C -1.753 172.491 174.700 -0.759 0.000 1.230 13 T CA -0.365 61.235 62.100 -0.833 0.000 1.007 13 T CB 1.526 70.206 68.868 -0.314 0.000 1.289 13 T HN 0.253 nan 8.240 nan 0.000 0.508 14 A N 4.099 126.723 122.820 -0.325 0.000 2.545 14 A HA 0.484 4.804 4.320 0.000 0.000 0.253 14 A C -1.850 175.759 177.584 0.040 0.000 1.074 14 A CA -0.535 51.486 52.037 -0.027 0.000 0.760 14 A CB -0.625 18.404 19.000 0.048 0.000 1.005 14 A HN 0.634 nan 8.150 nan 0.000 0.506 15 P HA 0.223 nan 4.420 nan 0.000 0.276 15 P C -0.090 177.359 177.300 0.249 0.000 1.261 15 P CA -0.521 62.709 63.100 0.216 0.000 0.800 15 P CB 0.408 32.286 31.700 0.296 0.000 1.066 16 F N 1.107 121.137 119.950 0.134 0.000 2.607 16 F HA 0.067 4.594 4.527 0.000 0.000 0.374 16 F C 0.311 176.219 175.800 0.180 0.000 1.104 16 F CA 0.465 58.548 58.000 0.138 0.000 1.296 16 F CB 0.203 39.263 39.000 0.100 0.000 1.085 16 F HN 0.131 nan 8.300 nan 0.000 0.584 17 D N 4.038 124.026 120.400 -0.686 0.000 2.471 17 D HA 0.103 4.743 4.640 0.000 0.000 0.245 17 D C 0.778 176.574 176.300 -0.840 0.000 1.116 17 D CA 0.054 53.793 54.000 -0.435 0.000 0.853 17 D CB 1.750 42.593 40.800 0.073 0.000 1.123 17 D HN 0.621 nan 8.370 nan 0.000 0.540 18 S N 3.989 119.290 115.700 -0.665 0.000 2.440 18 S HA -0.216 4.254 4.470 0.000 0.000 0.240 18 S C 1.545 175.979 174.600 -0.277 0.000 1.014 18 S CA 0.833 58.820 58.200 -0.356 0.000 0.980 18 S CB -0.102 63.086 63.200 -0.020 0.000 0.775 18 S HN 0.533 nan 8.310 nan 0.000 0.499 19 R N -0.190 120.076 120.500 -0.390 0.000 2.148 19 R HA 0.134 4.474 4.340 0.000 0.000 0.223 19 R C -0.254 175.519 176.300 -0.880 0.000 1.088 19 R CA 0.923 56.620 56.100 -0.672 0.000 0.985 19 R CB -0.178 29.538 30.300 -0.973 0.000 0.880 19 R HN 0.550 nan 8.270 nan 0.000 0.451 20 F N 0.490 120.398 119.950 -0.070 0.000 2.660 20 F HA 0.293 4.820 4.527 0.000 0.000 0.352 20 F C -1.820 173.963 175.800 -0.027 0.000 1.257 20 F CA -1.937 56.057 58.000 -0.010 0.000 1.200 20 F CB 1.804 40.821 39.000 0.028 0.000 1.473 20 F HN -0.157 nan 8.300 nan 0.000 0.561 21 P HA 0.070 nan 4.420 nan 0.000 0.261 21 P C -0.354 177.109 177.300 0.272 0.000 1.268 21 P CA 0.479 63.756 63.100 0.295 0.000 0.833 21 P CB 0.558 32.445 31.700 0.312 0.000 1.231 22 N N -0.007 118.819 118.700 0.209 0.000 2.530 22 N HA 0.168 4.908 4.740 0.000 0.000 0.283 22 N C 1.297 176.898 175.510 0.151 0.000 1.238 22 N CA -0.555 52.594 53.050 0.164 0.000 0.971 22 N CB 0.671 39.239 38.487 0.134 0.000 1.195 22 N HN -0.062 nan 8.380 nan 0.000 0.583 23 Q N -0.132 119.738 119.800 0.116 0.000 2.170 23 Q HA -0.078 4.262 4.340 0.000 0.000 0.203 23 Q C 0.024 176.084 176.000 0.099 0.000 0.976 23 Q CA 0.968 56.830 55.803 0.098 0.000 0.858 23 Q CB -0.070 28.713 28.738 0.074 0.000 0.907 23 Q HN 0.365 nan 8.270 nan 0.000 0.433 24 N N 1.050 119.815 118.700 0.109 0.000 2.401 24 N HA -0.038 4.702 4.740 0.000 0.000 0.255 24 N C -0.120 175.471 175.510 0.135 0.000 1.110 24 N CA 0.327 53.445 53.050 0.114 0.000 0.949 24 N CB 0.833 39.385 38.487 0.108 0.000 1.110 24 N HN 0.077 nan 8.380 nan 0.000 0.490 25 Q N 2.081 121.951 119.800 0.118 0.000 2.198 25 Q HA 0.098 4.438 4.340 0.000 0.000 0.209 25 Q C 0.891 176.947 176.000 0.093 0.000 0.848 25 Q CA 0.068 55.926 55.803 0.092 0.000 0.974 25 Q CB 0.265 29.046 28.738 0.071 0.000 1.115 25 Q HN 0.616 nan 8.270 nan 0.000 0.494 26 T N 0.774 115.429 114.554 0.169 0.000 2.699 26 T HA -0.212 4.138 4.350 0.000 0.000 0.268 26 T C 1.862 176.697 174.700 0.224 0.000 1.036 26 T CA 1.706 63.977 62.100 0.284 0.000 1.147 26 T CB 0.026 69.031 68.868 0.229 0.000 0.862 26 T HN 0.173 nan 8.240 nan 0.000 0.446 27 R N 1.516 122.070 120.500 0.090 0.000 2.092 27 R HA 0.017 4.357 4.340 0.000 0.000 0.231 27 R C 2.332 178.444 176.300 -0.313 0.000 1.119 27 R CA 1.102 57.236 56.100 0.057 0.000 0.970 27 R CB -0.609 29.808 30.300 0.195 0.000 0.864 27 R HN 0.235 nan 8.270 nan 0.000 0.440 28 N N 0.097 118.327 118.700 -0.783 0.000 2.069 28 N HA -0.202 4.538 4.740 0.000 0.000 0.191 28 N C 1.814 177.201 175.510 -0.205 0.000 1.031 28 N CA 1.640 54.082 53.050 -1.013 0.000 0.852 28 N CB -0.741 37.396 38.487 -0.583 0.000 1.018 28 N HN 0.414 nan 8.380 nan 0.000 0.423 29 c N 0.618 119.257 118.600 0.066 0.000 2.436 29 c HA -0.074 4.496 4.570 0.000 0.000 0.277 29 c C 2.625 176.990 174.090 0.458 0.000 1.241 29 c CA 0.970 57.488 56.329 0.315 0.000 1.721 29 c CB -1.853 40.910 42.510 0.421 0.000 2.043 29 c HN 0.669 nan 8.230 nan 0.000 0.472 30 W N 1.116 122.560 121.300 0.239 0.000 2.317 30 W HA -0.243 4.417 4.660 0.000 0.000 0.318 30 W C 2.414 178.956 176.519 0.038 0.000 1.227 30 W CA 2.050 59.435 57.345 0.066 0.000 1.269 30 W CB -0.817 28.634 29.460 -0.015 0.000 1.155 30 W HN 0.466 nan 8.180 nan 0.000 0.484 31 Q N 1.080 120.927 119.800 0.078 0.000 2.030 31 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 31 Q C 1.939 177.912 176.000 -0.045 0.000 0.986 31 Q CA 2.354 58.133 55.803 -0.040 0.000 0.843 31 Q CB -1.077 27.752 28.738 0.151 0.000 0.904 31 Q HN 0.268 nan 8.270 nan 0.000 0.420 32 N N -1.000 117.756 118.700 0.095 0.000 2.223 32 N HA -0.173 4.567 4.740 0.000 0.000 0.185 32 N C 1.605 177.204 175.510 0.149 0.000 1.016 32 N CA 1.254 54.416 53.050 0.186 0.000 0.863 32 N CB -0.303 38.366 38.487 0.302 0.000 0.983 32 N HN 0.370 nan 8.380 nan 0.000 0.429 33 Y N 1.942 122.212 120.300 -0.050 0.000 2.145 33 Y HA -0.084 4.466 4.550 0.000 0.000 0.286 33 Y C 2.319 178.076 175.900 -0.239 0.000 1.145 33 Y CA 1.229 59.152 58.100 -0.294 0.000 1.148 33 Y CB -0.407 37.928 38.460 -0.208 0.000 0.981 33 Y HN -0.063 nan 8.280 nan 0.000 0.507 34 L N -0.123 120.916 121.223 -0.305 0.000 1.994 34 L HA -0.262 4.078 4.340 0.000 0.000 0.208 34 L C 2.179 178.853 176.870 -0.327 0.000 1.071 34 L CA 1.682 56.275 54.840 -0.412 0.000 0.745 34 L CB -0.690 41.022 42.059 -0.578 0.000 0.892 34 L HN 0.207 nan 8.230 nan 0.000 0.431 35 D N -0.310 119.892 120.400 -0.331 0.000 2.116 35 D HA -0.251 4.389 4.640 0.000 0.000 0.193 35 D C 1.862 177.904 176.300 -0.431 0.000 0.998 35 D CA 1.370 55.072 54.000 -0.498 0.000 0.836 35 D CB -0.322 39.959 40.800 -0.864 0.000 0.951 35 D HN 0.223 nan 8.370 nan 0.000 0.449 36 F N 0.987 120.740 119.950 -0.328 0.000 2.102 36 F HA -0.190 4.337 4.527 0.000 0.000 0.298 36 F C 2.246 177.836 175.800 -0.350 0.000 1.105 36 F CA 1.710 59.596 58.000 -0.190 0.000 1.239 36 F CB -0.487 38.456 39.000 -0.095 0.000 0.991 36 F HN 0.036 nan 8.300 nan 0.000 0.474 37 H N -0.632 118.155 119.070 -0.471 0.000 2.491 37 H HA 0.047 4.603 4.556 0.000 0.000 0.290 37 H C 2.248 177.322 175.328 -0.424 0.000 1.050 37 H CA 1.296 57.026 56.048 -0.529 0.000 1.309 37 H CB -0.080 29.355 29.762 -0.544 0.000 1.392 37 H HN 0.228 nan 8.280 nan 0.000 0.554 38 R N -0.771 119.559 120.500 -0.284 0.000 2.062 38 R HA -0.066 4.274 4.340 0.000 0.000 0.226 38 R C 2.482 178.643 176.300 -0.231 0.000 1.125 38 R CA 1.164 57.133 56.100 -0.220 0.000 0.966 38 R CB -0.599 29.580 30.300 -0.202 0.000 0.861 38 R HN 0.352 nan 8.270 nan 0.000 0.433 39 c N 1.223 119.656 118.600 -0.278 0.000 2.429 39 c HA -0.089 4.481 4.570 0.000 0.000 0.277 39 c C 2.541 176.459 174.090 -0.286 0.000 1.262 39 c CA 1.001 57.200 56.329 -0.216 0.000 1.733 39 c CB -0.687 41.753 42.510 -0.116 0.000 2.010 39 c HN 0.530 nan 8.230 nan 0.000 0.483 40 E N 0.467 120.358 120.200 -0.515 0.000 2.110 40 E HA -0.292 4.058 4.350 0.000 0.000 0.193 40 E C 2.192 178.625 176.600 -0.278 0.000 0.988 40 E CA 1.568 57.665 56.400 -0.505 0.000 0.804 40 E CB -0.214 28.965 29.700 -0.868 0.000 0.745 40 E HN 0.769 nan 8.360 nan 0.000 0.458 41 K N 0.134 120.391 120.400 -0.238 0.000 2.103 41 K HA -0.049 4.271 4.320 0.000 0.000 0.204 41 K C 1.985 178.519 176.600 -0.110 0.000 1.052 41 K CA 1.121 57.322 56.287 -0.143 0.000 0.945 41 K CB -0.159 32.268 32.500 -0.121 0.000 0.722 41 K HN 0.115 nan 8.250 nan 0.000 0.443 42 A N 1.090 123.841 122.820 -0.115 0.000 1.898 42 A HA -0.118 4.202 4.320 0.000 0.000 0.216 42 A C 2.119 179.661 177.584 -0.069 0.000 1.181 42 A CA 1.519 53.508 52.037 -0.081 0.000 0.620 42 A CB -0.411 18.544 19.000 -0.075 0.000 0.819 42 A HN 0.307 nan 8.150 nan 0.000 0.442 43 M N -0.417 119.133 119.600 -0.084 0.000 2.156 43 M HA -0.064 4.416 4.480 0.000 0.000 0.264 43 M C 2.088 178.354 176.300 -0.057 0.000 1.067 43 M CA 1.865 57.126 55.300 -0.065 0.000 1.131 43 M CB -2.077 30.481 32.600 -0.070 0.000 1.368 43 M HN 0.379 nan 8.290 nan 0.000 0.416 44 T N 1.074 115.586 114.554 -0.070 0.000 2.915 44 T HA 0.023 4.373 4.350 0.000 0.000 0.269 44 T C 1.871 176.547 174.700 -0.041 0.000 1.071 44 T CA 1.284 63.352 62.100 -0.053 0.000 1.132 44 T CB -0.171 68.662 68.868 -0.059 0.000 0.878 44 T HN 0.439 nan 8.240 nan 0.000 0.479 45 A N 2.175 124.968 122.820 -0.045 0.000 1.838 45 A HA 0.043 4.363 4.320 0.000 0.000 0.215 45 A C 1.984 179.552 177.584 -0.028 0.000 1.273 45 A CA 0.615 52.631 52.037 -0.035 0.000 0.602 45 A CB -0.262 18.715 19.000 -0.038 0.000 0.934 45 A HN 0.210 nan 8.150 nan 0.000 0.461 46 K N 0.180 120.563 120.400 -0.029 0.000 2.633 46 K HA 0.035 4.355 4.320 0.000 0.000 0.193 46 K C 0.607 177.195 176.600 -0.019 0.000 1.033 46 K CA 0.724 56.998 56.287 -0.022 0.000 0.980 46 K CB -1.029 31.458 32.500 -0.023 0.000 0.800 46 K HN 0.974 nan 8.250 nan 0.000 0.493 47 G N 0.864 109.652 108.800 -0.020 0.000 2.587 47 G HA2 -0.146 3.814 3.960 0.000 0.000 0.274 47 G HA3 -0.146 3.814 3.960 0.000 0.000 0.274 47 G C 0.103 174.994 174.900 -0.016 0.000 1.046 47 G CA 0.006 45.096 45.100 -0.016 0.000 1.308 47 G HN 0.572 nan 8.290 nan 0.000 0.529 48 G N -0.345 108.444 108.800 -0.019 0.000 2.749 48 G HA2 0.687 4.647 3.960 0.000 0.000 0.300 48 G HA3 0.687 4.647 3.960 0.000 0.000 0.300 48 G C -1.646 173.244 174.900 -0.017 0.000 1.352 48 G CA 0.070 45.160 45.100 -0.017 0.000 0.789 48 G HN 0.524 nan 8.290 nan 0.000 0.509 49 D N -1.006 119.386 120.400 -0.013 0.000 2.278 49 D HA 0.447 5.087 4.640 0.000 0.000 0.245 49 D C 1.221 177.515 176.300 -0.011 0.000 1.052 49 D CA -0.504 53.490 54.000 -0.009 0.000 0.834 49 D CB 2.113 42.912 40.800 -0.001 0.000 1.194 49 D HN 0.069 nan 8.370 nan 0.000 0.481 50 V N 2.809 122.716 119.914 -0.012 0.000 3.241 50 V HA -0.155 3.965 4.120 0.000 0.000 0.269 50 V C 2.233 178.349 176.094 0.036 0.000 1.151 50 V CA 1.668 63.959 62.300 -0.015 0.000 1.158 50 V CB -0.887 30.922 31.823 -0.022 0.000 0.764 50 V HN 0.714 nan 8.190 nan 0.000 0.508 51 S N 1.109 116.831 115.700 0.035 0.000 2.442 51 S HA -0.150 4.320 4.470 0.000 0.000 0.236 51 S C 1.953 176.585 174.600 0.053 0.000 1.007 51 S CA 1.502 59.731 58.200 0.047 0.000 0.965 51 S CB -0.567 62.650 63.200 0.027 0.000 0.773 51 S HN 0.642 nan 8.310 nan 0.000 0.504 52 V N -0.583 119.356 119.914 0.042 0.000 2.667 52 V HA 0.001 4.121 4.120 0.000 0.000 0.252 52 V C 2.181 178.328 176.094 0.088 0.000 1.065 52 V CA 1.050 63.377 62.300 0.044 0.000 1.083 52 V CB -1.795 30.045 31.823 0.028 0.000 0.692 52 V HN 0.669 nan 8.190 nan 0.000 0.468 53 c N 0.579 119.251 118.600 0.121 0.000 2.576 53 c HA 0.169 4.739 4.570 0.000 0.000 0.267 53 c C 2.400 176.717 174.090 0.379 0.000 1.364 53 c CA 0.461 56.938 56.329 0.248 0.000 1.723 53 c CB -1.087 41.437 42.510 0.023 0.000 1.778 53 c HN 0.735 nan 8.230 nan 0.000 0.572 54 E N 1.534 121.861 120.200 0.213 0.000 2.065 54 E HA -0.247 4.103 4.350 0.000 0.000 0.201 54 E C 1.980 178.597 176.600 0.029 0.000 1.016 54 E CA 1.796 58.265 56.400 0.115 0.000 0.818 54 E CB -0.494 29.237 29.700 0.051 0.000 0.749 54 E HN 0.740 nan 8.360 nan 0.000 0.453 55 W N 0.388 121.578 121.300 -0.184 0.000 2.304 55 W HA -0.324 4.336 4.660 0.000 0.000 0.315 55 W C 1.694 178.079 176.519 -0.222 0.000 1.233 55 W CA 2.090 59.259 57.345 -0.295 0.000 1.261 55 W CB -0.793 28.429 29.460 -0.396 0.000 1.150 55 W HN 0.258 nan 8.180 nan 0.000 0.494 56 Y N 0.040 120.419 120.300 0.131 0.000 2.224 56 Y HA -0.204 4.346 4.550 0.000 0.000 0.289 56 Y C 2.898 178.813 175.900 0.025 0.000 1.146 56 Y CA 1.895 60.062 58.100 0.112 0.000 1.182 56 Y CB -0.901 37.753 38.460 0.324 0.000 0.983 56 Y HN -0.089 nan 8.280 nan 0.000 0.524 57 R N 0.399 120.910 120.500 0.018 0.000 2.075 57 R HA -0.139 4.201 4.340 0.000 0.000 0.232 57 R C 2.265 178.163 176.300 -0.670 0.000 1.126 57 R CA 1.052 56.822 56.100 -0.551 0.000 0.963 57 R CB 0.051 29.870 30.300 -0.802 0.000 0.858 57 R HN 0.136 nan 8.270 nan 0.000 0.435 58 R N 0.070 120.206 120.500 -0.607 0.000 2.066 58 R HA -0.065 4.275 4.340 0.000 0.000 0.232 58 R C 2.284 178.211 176.300 -0.623 0.000 1.131 58 R CA 1.080 56.712 56.100 -0.780 0.000 0.955 58 R CB -0.958 28.564 30.300 -1.297 0.000 0.851 58 R HN 0.162 nan 8.270 nan 0.000 0.432 59 V N 1.331 120.890 119.914 -0.592 0.000 2.295 59 V HA -0.275 3.845 4.120 0.000 0.000 0.246 59 V C 2.317 178.385 176.094 -0.043 0.000 1.049 59 V CA 2.073 64.214 62.300 -0.264 0.000 1.024 59 V CB -0.844 30.785 31.823 -0.323 0.000 0.648 59 V HN 0.350 nan 8.190 nan 0.000 0.447 60 Y N 0.925 121.203 120.300 -0.037 0.000 2.293 60 Y HA -0.091 4.459 4.550 0.000 0.000 0.291 60 Y C 2.270 178.205 175.900 0.058 0.000 1.137 60 Y CA 1.296 59.449 58.100 0.089 0.000 1.202 60 Y CB -0.671 37.916 38.460 0.213 0.000 0.990 60 Y HN 0.057 nan 8.280 nan 0.000 0.537 61 K N 0.368 120.398 120.400 -0.617 0.000 2.057 61 K HA -0.119 4.201 4.320 0.000 0.000 0.207 61 K C 2.293 178.787 176.600 -0.176 0.000 1.049 61 K CA 1.453 57.443 56.287 -0.496 0.000 0.931 61 K CB -0.213 31.941 32.500 -0.577 0.000 0.714 61 K HN 0.374 nan 8.250 nan 0.000 0.440 62 S N 1.258 116.891 115.700 -0.111 0.000 2.355 62 S HA -0.043 4.427 4.470 0.000 0.000 0.222 62 S C 1.955 176.539 174.600 -0.027 0.000 1.031 62 S CA 1.009 59.192 58.200 -0.028 0.000 0.993 62 S CB -0.056 63.179 63.200 0.057 0.000 0.859 62 S HN 0.192 nan 8.310 nan 0.000 0.453 63 L N 0.378 121.605 121.223 0.007 0.000 2.202 63 L HA 0.122 4.462 4.340 0.000 0.000 0.205 63 L C 0.607 177.456 176.870 -0.035 0.000 1.083 63 L CA 0.024 54.867 54.840 0.004 0.000 0.790 63 L CB -0.403 41.688 42.059 0.053 0.000 0.942 63 L HN 0.248 nan 8.230 nan 0.000 0.452 64 c N 1.415 120.045 118.600 0.049 0.000 2.585 64 c HA 0.293 4.863 4.570 0.000 0.000 0.406 64 c C -1.765 172.203 174.090 -0.203 0.000 1.312 64 c CA -1.354 54.967 56.329 -0.014 0.000 1.924 64 c CB -0.200 42.483 42.510 0.289 0.000 2.578 64 c HN 0.079 nan 8.230 nan 0.000 0.580 65 P HA 0.115 nan 4.420 nan 0.000 0.266 65 P C 0.877 178.005 177.300 -0.286 0.000 1.195 65 P CA 0.232 63.007 63.100 -0.542 0.000 0.768 65 P CB 0.393 31.432 31.700 -1.102 0.000 0.838 66 I N 1.466 121.935 120.570 -0.168 0.000 2.194 66 I HA -0.321 3.849 4.170 0.000 0.000 0.246 66 I C 2.140 178.225 176.117 -0.053 0.000 1.093 66 I CA 2.144 63.400 61.300 -0.073 0.000 1.355 66 I CB -0.579 37.388 38.000 -0.055 0.000 1.046 66 I HN 0.417 nan 8.210 nan 0.000 0.413 67 S N -0.226 115.438 115.700 -0.061 0.000 2.402 67 S HA -0.175 4.295 4.470 0.000 0.000 0.229 67 S C 1.632 176.229 174.600 -0.005 0.000 1.021 67 S CA 0.551 58.748 58.200 -0.004 0.000 0.974 67 S CB -0.621 62.601 63.200 0.036 0.000 0.800 67 S HN 0.447 nan 8.310 nan 0.000 0.484 68 W N 1.852 122.898 121.300 -0.422 0.000 2.378 68 W HA 0.142 4.802 4.660 0.000 0.000 0.313 68 W C 2.615 178.521 176.519 -1.022 0.000 1.197 68 W CA -0.284 56.529 57.345 -0.887 0.000 1.304 68 W CB -1.356 27.486 29.460 -1.031 0.000 1.148 68 W HN 0.139 nan 8.180 nan 0.000 0.494 69 V N 0.090 119.827 119.914 -0.296 0.000 2.332 69 V HA -0.322 3.798 4.120 0.000 0.000 0.248 69 V C 2.474 178.609 176.094 0.069 0.000 1.055 69 V CA 2.303 64.601 62.300 -0.003 0.000 1.038 69 V CB -1.503 30.488 31.823 0.280 0.000 0.651 69 V HN 0.264 nan 8.190 nan 0.000 0.450 70 S N -0.471 115.244 115.700 0.025 0.000 2.368 70 S HA -0.227 4.243 4.470 0.000 0.000 0.225 70 S C 2.064 176.691 174.600 0.045 0.000 1.030 70 S CA 2.379 60.610 58.200 0.051 0.000 0.999 70 S CB -0.412 62.805 63.200 0.028 0.000 0.844 70 S HN 0.692 nan 8.310 nan 0.000 0.459 71 T N 0.907 115.445 114.554 -0.027 0.000 2.777 71 T HA -0.066 4.284 4.350 0.000 0.000 0.266 71 T C 1.342 176.141 174.700 0.166 0.000 1.040 71 T CA 1.245 63.351 62.100 0.010 0.000 1.141 71 T CB -0.376 68.434 68.868 -0.097 0.000 0.868 71 T HN 0.525 nan 8.240 nan 0.000 0.444 72 W N 2.082 123.404 121.300 0.037 0.000 2.358 72 W HA -0.009 4.651 4.660 0.000 0.000 0.303 72 W C 2.000 178.519 176.519 -0.000 0.000 1.208 72 W CA 0.247 57.620 57.345 0.048 0.000 1.274 72 W CB -1.181 28.113 29.460 -0.277 0.000 1.138 72 W HN 0.305 nan 8.180 nan 0.000 0.515 73 D N 0.083 120.632 120.400 0.248 0.000 2.097 73 D HA -0.158 4.482 4.640 0.000 0.000 0.195 73 D C 1.541 177.905 176.300 0.106 0.000 0.989 73 D CA 1.680 55.769 54.000 0.147 0.000 0.827 73 D CB -0.621 40.286 40.800 0.179 0.000 0.966 73 D HN 0.052 nan 8.370 nan 0.000 0.456 74 D N 0.257 120.728 120.400 0.119 0.000 2.149 74 D HA -0.101 4.539 4.640 0.000 0.000 0.198 74 D C 2.154 178.520 176.300 0.110 0.000 0.990 74 D CA 0.750 54.809 54.000 0.097 0.000 0.839 74 D CB -0.129 40.723 40.800 0.086 0.000 0.948 74 D HN 0.177 nan 8.370 nan 0.000 0.460 75 R N 0.060 120.659 120.500 0.165 0.000 2.090 75 R HA 0.112 4.452 4.340 0.000 0.000 0.228 75 R C 2.363 178.772 176.300 0.181 0.000 1.110 75 R CA 0.573 56.793 56.100 0.201 0.000 0.973 75 R CB 0.050 30.538 30.300 0.313 0.000 0.869 75 R HN 0.114 nan 8.270 nan 0.000 0.440 76 R N 0.167 120.730 120.500 0.105 0.000 2.096 76 R HA -0.055 4.285 4.340 0.000 0.000 0.235 76 R C 2.216 178.534 176.300 0.029 0.000 1.127 76 R CA 1.358 57.459 56.100 0.002 0.000 0.968 76 R CB -0.224 29.940 30.300 -0.227 0.000 0.861 76 R HN 0.192 nan 8.270 nan 0.000 0.440 77 A N 0.845 123.689 122.820 0.040 0.000 1.929 77 A HA -0.167 4.153 4.320 0.000 0.000 0.216 77 A C 1.947 179.560 177.584 0.048 0.000 1.176 77 A CA 1.134 53.195 52.037 0.041 0.000 0.628 77 A CB -0.267 18.761 19.000 0.045 0.000 0.816 77 A HN 0.350 nan 8.150 nan 0.000 0.444 78 E N -1.100 119.138 120.200 0.063 0.000 2.274 78 E HA 0.110 4.460 4.350 0.000 0.000 0.194 78 E C 1.153 177.789 176.600 0.060 0.000 0.996 78 E CA 0.687 57.123 56.400 0.059 0.000 0.840 78 E CB -0.174 29.566 29.700 0.067 0.000 0.772 78 E HN 0.717 nan 8.360 nan 0.000 0.491 79 G N 0.605 109.450 108.800 0.075 0.000 2.141 79 G HA2 -0.261 3.699 3.960 0.000 0.000 0.231 79 G HA3 -0.261 3.699 3.960 0.000 0.000 0.231 79 G C 0.741 175.695 174.900 0.090 0.000 0.984 79 G CA 0.716 45.861 45.100 0.075 0.000 0.660 79 G HN 0.406 nan 8.290 nan 0.000 0.525 80 T N -2.306 112.317 114.554 0.115 0.000 3.174 80 T HA 0.516 4.866 4.350 0.000 0.000 0.269 80 T C 0.517 175.306 174.700 0.149 0.000 1.017 80 T CA -0.299 61.864 62.100 0.104 0.000 0.899 80 T CB 0.147 69.062 68.868 0.079 0.000 1.077 80 T HN 0.694 nan 8.240 nan 0.000 0.552 81 F N 5.170 125.142 119.950 0.036 0.000 2.502 81 F HA 0.327 4.854 4.527 0.000 0.000 0.371 81 F C -0.852 174.967 175.800 0.032 0.000 1.083 81 F CA -2.598 55.426 58.000 0.042 0.000 1.174 81 F CB 1.185 40.200 39.000 0.024 0.000 1.096 81 F HN -0.036 nan 8.300 nan 0.000 0.545 82 P HA 0.046 nan 4.420 nan 0.000 0.225 82 P C 0.576 177.658 177.300 -0.364 0.000 1.156 82 P CA 0.496 63.395 63.100 -0.336 0.000 0.787 82 P CB 0.003 31.526 31.700 -0.295 0.000 0.802 83 G N 0.616 108.951 108.800 -0.776 0.000 2.572 83 G HA2 0.192 4.152 3.960 0.000 0.000 0.261 83 G HA3 0.192 4.152 3.960 0.000 0.000 0.261 83 G C -0.672 174.210 174.900 -0.029 0.000 1.197 83 G CA -0.462 44.452 45.100 -0.309 0.000 0.870 83 G HN 0.039 nan 8.290 nan 0.000 0.548 84 K N 0.452 120.858 120.400 0.010 0.000 2.262 84 K HA 0.476 4.796 4.320 0.000 0.000 0.282 84 K C -0.199 176.411 176.600 0.017 0.000 1.066 84 K CA -0.069 56.232 56.287 0.024 0.000 0.901 84 K CB 0.508 33.007 32.500 -0.003 0.000 1.089 84 K HN 0.333 nan 8.250 nan 0.000 0.476 85 I N 0.000 120.591 120.570 0.035 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 85 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494