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 2pf5_1_E DATA FIRST_RESID 1 DATA SEQUENCE GVYHREARSG KYKLTYAEAK AVcEFEGGHL ATYKQLEAAR KIGFHVCAAG DATA SEQUENCE WMAKGRVGYP IXXXXXXXXX XXXGIIDYGI RLNRSERWDA YcYNPHA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.823 174.900 -0.128 0.000 0.946 1 G CA 0.000 45.027 45.100 -0.121 0.000 0.502 2 V N 0.675 120.515 119.914 -0.123 0.000 2.547 2 V HA 0.799 4.921 4.120 0.003 0.000 0.299 2 V C -0.515 175.357 176.094 -0.371 0.000 1.040 2 V CA -0.459 61.704 62.300 -0.227 0.000 0.913 2 V CB 0.844 32.507 31.823 -0.267 0.000 0.992 2 V HN 0.978 nan 8.190 nan 0.000 0.449 3 Y N 0.658 120.878 120.300 -0.133 0.000 2.597 3 Y HA 0.584 5.136 4.550 0.003 0.000 0.340 3 Y C -0.546 175.578 175.900 0.373 0.000 1.097 3 Y CA -1.194 56.948 58.100 0.069 0.000 1.037 3 Y CB 1.294 39.783 38.460 0.048 0.000 1.305 3 Y HN 0.718 nan 8.280 nan 0.000 0.463 4 H N 2.797 122.193 119.070 0.543 0.000 2.527 4 H HA 0.635 5.193 4.556 0.003 0.000 0.321 4 H C -1.214 174.223 175.328 0.180 0.000 1.087 4 H CA -0.627 55.552 56.048 0.219 0.000 1.337 4 H CB 1.101 31.024 29.762 0.267 0.000 1.440 4 H HN 0.765 nan 8.280 nan 0.000 0.490 5 R N 3.045 123.340 120.500 -0.342 0.000 2.686 5 R HA 0.282 4.624 4.340 0.003 0.000 0.286 5 R C -1.129 174.947 176.300 -0.373 0.000 0.969 5 R CA -0.592 55.352 56.100 -0.260 0.000 0.898 5 R CB 1.573 31.868 30.300 -0.008 0.000 1.183 5 R HN 0.762 nan 8.270 nan 0.000 0.456 6 E N 0.999 121.045 120.200 -0.255 0.000 2.244 6 E HA 0.639 4.991 4.350 0.003 0.000 0.266 6 E C -0.766 175.811 176.600 -0.039 0.000 0.914 6 E CA -1.214 55.112 56.400 -0.122 0.000 0.794 6 E CB 1.876 31.505 29.700 -0.118 0.000 1.210 6 E HN 0.716 nan 8.360 nan 0.000 0.414 7 A N 1.542 124.366 122.820 0.006 0.000 2.507 7 A HA -0.027 4.295 4.320 0.003 0.000 0.235 7 A C 1.289 178.864 177.584 -0.015 0.000 1.070 7 A CA 0.357 52.397 52.037 0.005 0.000 0.768 7 A CB 0.319 19.334 19.000 0.025 0.000 1.011 7 A HN 0.885 nan 8.150 nan 0.000 0.502 8 R N 0.664 121.150 120.500 -0.022 0.000 2.117 8 R HA -0.163 4.179 4.340 0.003 0.000 0.243 8 R C 1.776 178.064 176.300 -0.021 0.000 1.143 8 R CA 2.326 58.410 56.100 -0.026 0.000 0.968 8 R CB -0.388 29.892 30.300 -0.034 0.000 0.863 8 R HN 0.842 nan 8.270 nan 0.000 0.444 9 S N -1.158 114.533 115.700 -0.015 0.000 2.522 9 S HA 0.250 4.722 4.470 0.003 0.000 0.227 9 S C 0.865 175.457 174.600 -0.014 0.000 0.986 9 S CA 0.115 58.308 58.200 -0.013 0.000 0.929 9 S CB 0.390 63.585 63.200 -0.008 0.000 0.769 9 S HN 0.769 nan 8.310 nan 0.000 0.529 10 G N 0.844 109.634 108.800 -0.015 0.000 2.316 10 G HA2 0.055 4.017 3.960 0.003 0.000 0.349 10 G HA3 0.055 4.017 3.960 0.003 0.000 0.349 10 G C -1.305 173.577 174.900 -0.029 0.000 1.274 10 G CA -0.811 44.273 45.100 -0.027 0.000 1.018 10 G HN 0.361 nan 8.290 nan 0.000 0.486 11 K N -0.001 120.355 120.400 -0.074 0.000 2.412 11 K HA 0.419 4.740 4.320 0.003 0.000 0.281 11 K C -0.353 176.215 176.600 -0.053 0.000 1.027 11 K CA -0.223 55.969 56.287 -0.158 0.000 0.989 11 K CB -0.097 32.200 32.500 -0.339 0.000 0.935 11 K HN 0.944 nan 8.250 nan 0.000 0.475 12 Y N 1.787 122.106 120.300 0.032 0.000 3.038 12 Y HA -0.226 4.326 4.550 0.002 0.000 0.176 12 Y C -0.096 175.782 175.900 -0.036 0.000 1.628 12 Y CA 0.550 58.645 58.100 -0.007 0.000 1.020 12 Y CB -1.561 36.834 38.460 -0.108 0.000 1.423 12 Y HN 0.752 nan 8.280 nan 0.000 0.418 13 K N -0.072 120.434 120.400 0.176 0.000 2.562 13 K HA 0.373 4.695 4.320 0.003 0.000 0.201 13 K C -0.220 176.460 176.600 0.134 0.000 1.131 13 K CA -0.151 56.200 56.287 0.106 0.000 1.059 13 K CB 0.910 33.447 32.500 0.060 0.000 0.913 13 K HN 0.180 nan 8.250 nan 0.000 0.563 14 L N 2.093 123.452 121.223 0.228 0.000 2.313 14 L HA 0.279 4.621 4.340 0.003 0.000 0.283 14 L C 0.683 177.799 176.870 0.410 0.000 1.013 14 L CA -0.750 54.242 54.840 0.254 0.000 0.816 14 L CB 1.630 43.854 42.059 0.275 0.000 1.236 14 L HN 0.106 nan 8.230 nan 0.000 0.419 15 T N -1.466 113.228 114.554 0.234 0.000 2.748 15 T HA -0.021 4.331 4.350 0.003 0.000 0.304 15 T C 1.075 175.626 174.700 -0.248 0.000 1.041 15 T CA 0.012 62.225 62.100 0.190 0.000 1.033 15 T CB 0.670 69.578 68.868 0.066 0.000 0.995 15 T HN 0.499 nan 8.240 nan 0.000 0.536 16 Y N 1.523 121.249 120.300 -0.957 0.000 2.097 16 Y HA -0.082 4.469 4.550 0.003 0.000 0.282 16 Y C 2.736 178.286 175.900 -0.583 0.000 1.152 16 Y CA 2.207 59.412 58.100 -1.491 0.000 1.136 16 Y CB -1.139 36.443 38.460 -1.464 0.000 0.975 16 Y HN 0.797 nan 8.280 nan 0.000 0.498 17 A N 0.032 122.633 122.820 -0.364 0.000 1.933 17 A HA -0.216 4.106 4.320 0.003 0.000 0.218 17 A C 2.065 179.509 177.584 -0.233 0.000 1.175 17 A CA 1.993 53.865 52.037 -0.274 0.000 0.628 17 A CB -0.725 18.217 19.000 -0.096 0.000 0.814 17 A HN 0.662 nan 8.150 nan 0.000 0.444 18 E N -0.289 119.811 120.200 -0.166 0.000 2.072 18 E HA -0.018 4.333 4.350 0.003 0.000 0.191 18 E C 2.354 178.902 176.600 -0.086 0.000 0.985 18 E CA 0.864 57.211 56.400 -0.089 0.000 0.801 18 E CB -0.314 29.372 29.700 -0.023 0.000 0.750 18 E HN 0.602 nan 8.360 nan 0.000 0.452 19 A N 1.821 124.578 122.820 -0.105 0.000 1.892 19 A HA -0.315 4.007 4.320 0.003 0.000 0.218 19 A C 2.084 179.604 177.584 -0.106 0.000 1.188 19 A CA 2.046 54.062 52.037 -0.036 0.000 0.631 19 A CB -0.518 18.524 19.000 0.070 0.000 0.822 19 A HN 0.113 nan 8.150 nan 0.000 0.447 20 K N -0.468 119.768 120.400 -0.273 0.000 2.032 20 K HA -0.116 4.205 4.320 0.003 0.000 0.209 20 K C 2.131 178.670 176.600 -0.102 0.000 1.048 20 K CA 1.415 57.563 56.287 -0.232 0.000 0.927 20 K CB -0.368 31.886 32.500 -0.410 0.000 0.712 20 K HN 0.376 nan 8.250 nan 0.000 0.441 21 A N 0.486 123.250 122.820 -0.092 0.000 1.933 21 A HA -0.098 4.223 4.320 0.003 0.000 0.218 21 A C 2.225 179.826 177.584 0.028 0.000 1.175 21 A CA 1.579 53.599 52.037 -0.028 0.000 0.628 21 A CB -0.575 18.400 19.000 -0.041 0.000 0.814 21 A HN 0.184 nan 8.150 nan 0.000 0.444 22 V N -0.693 119.230 119.914 0.016 0.000 2.261 22 V HA -0.336 3.785 4.120 0.003 0.000 0.246 22 V C 2.671 178.838 176.094 0.121 0.000 1.047 22 V CA 2.189 64.531 62.300 0.070 0.000 1.015 22 V CB -1.093 30.759 31.823 0.049 0.000 0.642 22 V HN 0.719 nan 8.190 nan 0.000 0.446 23 c N -0.191 118.445 118.600 0.060 0.000 2.425 23 c HA -0.130 4.441 4.570 0.003 0.000 0.277 23 c C 2.640 176.737 174.090 0.011 0.000 1.280 23 c CA 0.810 57.166 56.329 0.045 0.000 1.744 23 c CB -1.095 41.417 42.510 0.003 0.000 1.989 23 c HN 0.627 nan 8.230 nan 0.000 0.491 24 E N 0.000 120.193 120.200 -0.012 0.000 2.106 24 E HA -0.203 4.149 4.350 0.003 0.000 0.192 24 E C 1.826 178.427 176.600 0.002 0.000 0.984 24 E CA 1.117 57.478 56.400 -0.065 0.000 0.806 24 E CB -0.312 29.363 29.700 -0.041 0.000 0.750 24 E HN 0.725 nan 8.360 nan 0.000 0.458 25 F N 2.135 122.055 119.950 -0.050 0.000 2.216 25 F HA -0.144 4.385 4.527 0.003 0.000 0.300 25 F C 1.683 177.466 175.800 -0.029 0.000 1.085 25 F CA 1.377 59.356 58.000 -0.035 0.000 1.326 25 F CB 0.158 39.144 39.000 -0.023 0.000 1.027 25 F HN -0.113 nan 8.300 nan 0.000 0.497 26 E N -0.590 119.615 120.200 0.010 0.000 2.489 26 E HA 0.167 4.518 4.350 0.003 0.000 0.193 26 E C 1.405 177.948 176.600 -0.094 0.000 1.057 26 E CA 0.456 56.829 56.400 -0.046 0.000 0.866 26 E CB -0.197 29.598 29.700 0.159 0.000 0.916 26 E HN 0.565 nan 8.360 nan 0.000 0.500 27 G N 0.298 109.017 108.800 -0.134 0.000 2.159 27 G HA2 -0.205 3.757 3.960 0.003 0.000 0.227 27 G HA3 -0.205 3.757 3.960 0.003 0.000 0.227 27 G C 0.380 175.204 174.900 -0.126 0.000 0.986 27 G CA -0.229 44.789 45.100 -0.136 0.000 0.651 27 G HN 0.510 nan 8.290 nan 0.000 0.523 28 G N -1.381 107.328 108.800 -0.151 0.000 3.252 28 G HA2 0.747 4.709 3.960 0.003 0.000 0.181 28 G HA3 0.747 4.709 3.960 0.003 0.000 0.181 28 G C -0.755 173.852 174.900 -0.488 0.000 1.187 28 G CA -0.338 44.647 45.100 -0.192 0.000 0.886 28 G HN 0.515 nan 8.290 nan 0.000 0.615 29 H N -1.337 117.789 119.070 0.094 0.000 3.017 29 H HA 0.301 4.858 4.556 0.003 0.000 0.346 29 H C -0.689 174.687 175.328 0.081 0.000 1.286 29 H CA -0.658 55.440 56.048 0.083 0.000 1.120 29 H CB 1.562 31.386 29.762 0.104 0.000 1.860 29 H HN 0.235 nan 8.280 nan 0.000 0.542 30 L N 1.444 122.784 121.223 0.196 0.000 2.525 30 L HA 0.112 4.454 4.340 0.003 0.000 0.278 30 L C 0.988 177.980 176.870 0.203 0.000 1.218 30 L CA -0.168 54.776 54.840 0.173 0.000 0.878 30 L CB 0.214 42.375 42.059 0.170 0.000 1.127 30 L HN 0.627 nan 8.230 nan 0.000 0.492 31 A N 2.778 125.718 122.820 0.199 0.000 2.462 31 A HA 0.357 4.679 4.320 0.003 0.000 0.243 31 A C 0.576 178.236 177.584 0.128 0.000 1.076 31 A CA -0.182 51.956 52.037 0.168 0.000 0.773 31 A CB 0.099 19.196 19.000 0.161 0.000 1.010 31 A HN 0.774 nan 8.150 nan 0.000 0.493 32 T N -0.139 114.443 114.554 0.045 0.000 2.828 32 T HA 0.225 4.576 4.350 0.003 0.000 0.290 32 T C 0.884 175.627 174.700 0.072 0.000 1.019 32 T CA 0.311 62.447 62.100 0.060 0.000 1.031 32 T CB 0.265 69.133 68.868 0.001 0.000 1.001 32 T HN 0.579 nan 8.240 nan 0.000 0.531 33 Y N 1.335 121.635 120.300 -0.001 0.000 2.128 33 Y HA -0.111 4.441 4.550 0.003 0.000 0.284 33 Y C 2.692 178.574 175.900 -0.030 0.000 1.154 33 Y CA 2.179 60.270 58.100 -0.014 0.000 1.149 33 Y CB -0.237 38.214 38.460 -0.014 0.000 0.976 33 Y HN 0.806 nan 8.280 nan 0.000 0.505 34 K N -0.019 120.453 120.400 0.120 0.000 2.032 34 K HA -0.275 4.047 4.320 0.003 0.000 0.209 34 K C 2.142 178.695 176.600 -0.078 0.000 1.048 34 K CA 2.170 58.473 56.287 0.026 0.000 0.927 34 K CB -0.197 32.315 32.500 0.019 0.000 0.712 34 K HN 0.463 nan 8.250 nan 0.000 0.441 35 Q N -0.055 119.677 119.800 -0.113 0.000 2.079 35 Q HA -0.152 4.190 4.340 0.003 0.000 0.200 35 Q C 2.071 178.017 176.000 -0.089 0.000 0.974 35 Q CA 1.358 57.076 55.803 -0.142 0.000 0.840 35 Q CB -0.105 28.480 28.738 -0.256 0.000 0.898 35 Q HN 0.231 nan 8.270 nan 0.000 0.430 36 L N 1.021 122.171 121.223 -0.121 0.000 2.083 36 L HA -0.183 4.158 4.340 0.003 0.000 0.209 36 L C 2.099 178.874 176.870 -0.159 0.000 1.083 36 L CA 1.845 56.602 54.840 -0.137 0.000 0.752 36 L CB -0.341 41.580 42.059 -0.229 0.000 0.899 36 L HN 0.206 nan 8.230 nan 0.000 0.433 37 E N -0.930 119.105 120.200 -0.275 0.000 2.072 37 E HA -0.187 4.165 4.350 0.003 0.000 0.191 37 E C 2.088 178.640 176.600 -0.079 0.000 0.985 37 E CA 0.980 57.247 56.400 -0.222 0.000 0.801 37 E CB -0.111 29.427 29.700 -0.270 0.000 0.750 37 E HN 0.579 nan 8.360 nan 0.000 0.452 38 A N 0.927 123.711 122.820 -0.060 0.000 1.969 38 A HA -0.006 4.316 4.320 0.003 0.000 0.218 38 A C 2.291 179.877 177.584 0.002 0.000 1.169 38 A CA 1.441 53.465 52.037 -0.022 0.000 0.635 38 A CB -0.510 18.475 19.000 -0.024 0.000 0.810 38 A HN 0.388 nan 8.150 nan 0.000 0.445 39 A N -0.251 122.572 122.820 0.005 0.000 1.855 39 A HA -0.140 4.182 4.320 0.003 0.000 0.215 39 A C 2.254 179.909 177.584 0.118 0.000 1.191 39 A CA 1.499 53.554 52.037 0.031 0.000 0.613 39 A CB -0.598 18.360 19.000 -0.070 0.000 0.829 39 A HN 0.449 nan 8.150 nan 0.000 0.442 40 R N 0.128 120.710 120.500 0.137 0.000 2.136 40 R HA -0.203 4.139 4.340 0.003 0.000 0.242 40 R C 1.892 178.241 176.300 0.083 0.000 1.131 40 R CA 2.163 58.342 56.100 0.131 0.000 0.937 40 R CB -0.375 29.957 30.300 0.053 0.000 0.863 40 R HN 0.486 nan 8.270 nan 0.000 0.435 41 K N 0.127 120.557 120.400 0.051 0.000 2.362 41 K HA -0.084 4.238 4.320 0.003 0.000 0.200 41 K C 1.960 178.575 176.600 0.025 0.000 1.046 41 K CA 0.473 56.785 56.287 0.042 0.000 0.952 41 K CB -0.050 32.465 32.500 0.026 0.000 0.753 41 K HN 0.317 nan 8.250 nan 0.000 0.466 42 I N -0.465 120.116 120.570 0.018 0.000 2.584 42 I HA -0.108 4.063 4.170 0.003 0.000 0.255 42 I C 1.346 177.448 176.117 -0.025 0.000 1.145 42 I CA 1.499 62.803 61.300 0.007 0.000 1.462 42 I CB 0.293 38.302 38.000 0.016 0.000 1.102 42 I HN 0.350 nan 8.210 nan 0.000 0.433 43 G N -0.467 108.284 108.800 -0.082 0.000 3.609 43 G HA2 -0.173 3.789 3.960 0.003 0.000 0.219 43 G HA3 -0.173 3.789 3.960 0.003 0.000 0.219 43 G C 0.238 174.841 174.900 -0.494 0.000 0.951 43 G CA -0.342 44.596 45.100 -0.270 0.000 0.867 43 G HN 0.109 nan 8.290 nan 0.000 0.478 44 F N 5.269 125.041 119.950 -0.295 0.000 2.355 44 F HA 0.302 4.832 4.527 0.004 0.000 0.365 44 F C -0.039 175.700 175.800 -0.100 0.000 1.075 44 F CA -0.137 57.768 58.000 -0.159 0.000 0.959 44 F CB -0.214 38.765 39.000 -0.034 0.000 0.913 44 F HN 0.165 nan 8.300 nan 0.000 0.539 45 H N 4.627 123.491 119.070 -0.342 0.000 2.547 45 H HA 0.663 5.221 4.556 0.004 0.000 0.342 45 H C -0.836 174.227 175.328 -0.442 0.000 1.048 45 H CA -1.004 54.833 56.048 -0.351 0.000 1.204 45 H CB 1.590 31.268 29.762 -0.140 0.000 1.493 45 H HN 0.280 nan 8.280 nan 0.000 0.511 46 V N 2.568 122.300 119.914 -0.303 0.000 2.655 46 V HA 0.090 4.212 4.120 0.003 0.000 0.301 46 V C -0.145 175.888 176.094 -0.102 0.000 1.082 46 V CA -0.728 61.428 62.300 -0.239 0.000 0.899 46 V CB 1.888 33.540 31.823 -0.286 0.000 1.014 46 V HN 0.904 nan 8.190 nan 0.000 0.429 47 C N 4.751 123.974 119.300 -0.129 0.000 2.560 47 C HA 0.813 5.275 4.460 0.003 0.000 0.506 47 C C 0.761 175.579 174.990 -0.286 0.000 1.116 47 C CA -0.487 58.420 59.018 -0.184 0.000 1.425 47 C CB -1.655 26.009 27.740 -0.127 0.000 1.543 47 C HN 0.925 nan 8.230 nan 0.000 0.586 48 A N 1.134 123.784 122.820 -0.283 0.000 2.465 48 A HA 0.785 5.107 4.320 0.003 0.000 0.292 48 A C -0.303 177.303 177.584 0.037 0.000 1.041 48 A CA -0.221 51.730 52.037 -0.143 0.000 0.718 48 A CB 0.467 19.344 19.000 -0.204 0.000 1.266 48 A HN 0.859 nan 8.150 nan 0.000 0.403 49 A N 1.254 124.124 122.820 0.084 0.000 2.450 49 A HA 0.675 4.997 4.320 0.003 0.000 0.255 49 A C 0.645 178.278 177.584 0.082 0.000 1.096 49 A CA 0.561 52.545 52.037 -0.089 0.000 0.778 49 A CB 0.155 18.697 19.000 -0.764 0.000 1.031 49 A HN 2.155 nan 8.150 nan 0.000 0.494 50 G N 0.721 109.590 108.800 0.115 0.000 2.660 50 G HA2 0.505 4.467 3.960 0.003 0.000 0.294 50 G HA3 0.505 4.467 3.960 0.003 0.000 0.294 50 G C -0.970 173.982 174.900 0.087 0.000 1.369 50 G CA -0.882 44.282 45.100 0.107 0.000 0.912 50 G HN 0.735 nan 8.290 nan 0.000 0.479 51 W N 0.470 121.895 121.300 0.208 0.000 2.257 51 W HA 0.449 5.112 4.660 0.005 0.000 0.337 51 W C 0.765 177.446 176.519 0.271 0.000 1.321 51 W CA 0.061 57.550 57.345 0.240 0.000 1.267 51 W CB 0.486 30.114 29.460 0.281 0.000 1.187 51 W HN 0.187 nan 8.180 nan 0.000 0.565 52 M N 2.319 122.254 119.600 0.558 0.000 2.745 52 M HA 0.596 5.078 4.480 0.003 0.000 0.290 52 M C 0.195 176.748 176.300 0.421 0.000 1.262 52 M CA -1.289 54.256 55.300 0.409 0.000 0.795 52 M CB 1.129 33.911 32.600 0.304 0.000 1.758 52 M HN 0.417 nan 8.290 nan 0.000 0.461 53 A N 0.544 123.545 122.820 0.301 0.000 2.555 53 A HA 0.177 4.498 4.320 0.003 0.000 0.233 53 A C 0.499 178.240 177.584 0.262 0.000 1.060 53 A CA 0.582 52.780 52.037 0.270 0.000 0.759 53 A CB -0.200 18.900 19.000 0.166 0.000 0.995 53 A HN 0.916 nan 8.150 nan 0.000 0.506 54 K N -0.081 120.460 120.400 0.235 0.000 3.553 54 K HA -0.213 4.109 4.320 0.003 0.000 0.303 54 K C 0.920 177.540 176.600 0.034 0.000 1.327 54 K CA 1.175 57.530 56.287 0.113 0.000 0.983 54 K CB -2.003 30.546 32.500 0.081 0.000 1.275 54 K HN 2.503 nan 8.250 nan 0.000 0.453 55 G N 1.308 110.171 108.800 0.106 0.000 2.147 55 G HA2 -0.373 3.589 3.960 0.003 0.000 0.244 55 G HA3 -0.373 3.589 3.960 0.003 0.000 0.244 55 G C -0.013 175.078 174.900 0.318 0.000 1.005 55 G CA 0.707 45.826 45.100 0.031 0.000 0.713 55 G HN 0.411 nan 8.290 nan 0.000 0.515 56 R N -0.506 120.150 120.500 0.260 0.000 2.641 56 R HA 0.516 4.858 4.340 0.003 0.000 0.269 56 R C -0.030 176.342 176.300 0.121 0.000 1.074 56 R CA -0.176 56.022 56.100 0.164 0.000 1.133 56 R CB 0.635 31.015 30.300 0.134 0.000 1.029 56 R HN 0.089 nan 8.270 nan 0.000 0.488 57 V N 2.642 122.484 119.914 -0.121 0.000 2.555 57 V HA 0.739 4.861 4.120 0.003 0.000 0.302 57 V C 0.433 176.414 176.094 -0.188 0.000 1.038 57 V CA -0.175 61.898 62.300 -0.378 0.000 0.887 57 V CB 1.711 32.880 31.823 -1.091 0.000 0.991 57 V HN 1.036 nan 8.190 nan 0.000 0.434 58 G N 2.988 111.720 108.800 -0.114 0.000 2.663 58 G HA2 0.754 4.716 3.960 0.003 0.000 0.299 58 G HA3 0.754 4.716 3.960 0.003 0.000 0.299 58 G C -1.881 173.057 174.900 0.063 0.000 1.372 58 G CA -0.543 44.525 45.100 -0.053 0.000 0.781 58 G HN 0.960 nan 8.290 nan 0.000 0.491 59 Y N -1.933 118.268 120.300 -0.165 0.000 2.482 59 Y HA 0.746 5.297 4.550 0.003 0.000 0.334 59 Y C -2.956 172.808 175.900 -0.226 0.000 1.091 59 Y CA -2.853 55.128 58.100 -0.199 0.000 1.027 59 Y CB 2.015 40.417 38.460 -0.097 0.000 1.306 59 Y HN 0.483 nan 8.280 nan 0.000 0.446 60 P HA 0.289 nan 4.420 nan 0.000 0.280 60 P C -0.664 176.568 177.300 -0.114 0.000 1.244 60 P CA 0.159 63.138 63.100 -0.203 0.000 0.784 60 P CB 1.834 33.403 31.700 -0.217 0.000 0.913 75 I N 1.171 121.655 120.570 -0.144 0.000 2.406 75 I HA 0.342 4.514 4.170 0.003 0.000 0.290 75 I C -0.323 175.661 176.117 -0.222 0.000 0.999 75 I CA -0.948 60.219 61.300 -0.221 0.000 1.124 75 I CB 1.767 39.630 38.000 -0.229 0.000 1.289 75 I HN 0.184 nan 8.210 nan 0.000 0.441 76 I N 4.807 125.082 120.570 -0.491 0.000 2.396 76 I HA 0.106 4.278 4.170 0.003 0.000 0.289 76 I C 0.029 176.039 176.117 -0.178 0.000 1.056 76 I CA -0.021 61.022 61.300 -0.428 0.000 1.365 76 I CB 0.639 38.143 38.000 -0.828 0.000 1.407 76 I HN 0.527 nan 8.210 nan 0.000 0.509 77 D N 5.696 126.090 120.400 -0.010 0.000 2.317 77 D HA 0.131 4.773 4.640 0.003 0.000 0.234 77 D C 0.211 176.578 176.300 0.112 0.000 1.112 77 D CA -0.145 53.887 54.000 0.053 0.000 0.840 77 D CB 0.601 41.403 40.800 0.002 0.000 1.078 77 D HN 0.267 nan 8.370 nan 0.000 0.486 78 Y N 2.939 123.140 120.300 -0.166 0.000 2.490 78 Y HA 0.310 4.861 4.550 0.002 0.000 0.281 78 Y C 1.486 177.282 175.900 -0.173 0.000 1.174 78 Y CA 0.517 58.490 58.100 -0.211 0.000 1.295 78 Y CB -0.090 38.109 38.460 -0.435 0.000 1.062 78 Y HN 0.684 nan 8.280 nan 0.000 0.522 79 G N 0.550 109.331 108.800 -0.033 0.000 2.781 79 G HA2 -0.252 3.710 3.960 0.003 0.000 0.683 79 G HA3 -0.252 3.710 3.960 0.003 0.000 0.683 79 G C -0.494 174.396 174.900 -0.017 0.000 1.390 79 G CA -0.679 44.396 45.100 -0.041 0.000 0.850 79 G HN 0.126 nan 8.290 nan 0.000 0.557 80 I N 1.756 122.326 120.570 -0.001 0.000 2.517 80 I HA 0.157 4.329 4.170 0.003 0.000 0.285 80 I C 0.997 177.146 176.117 0.053 0.000 1.106 80 I CA -0.395 60.926 61.300 0.035 0.000 1.402 80 I CB 0.462 38.472 38.000 0.016 0.000 1.399 80 I HN 0.278 nan 8.210 nan 0.000 0.535 81 R N 5.872 126.447 120.500 0.124 0.000 2.308 81 R HA 0.141 4.483 4.340 0.003 0.000 0.305 81 R C 0.717 177.109 176.300 0.153 0.000 1.053 81 R CA -0.687 55.514 56.100 0.167 0.000 0.957 81 R CB 0.886 31.364 30.300 0.297 0.000 1.022 81 R HN 0.560 nan 8.270 nan 0.000 0.461 82 L N 2.248 123.539 121.223 0.113 0.000 2.027 82 L HA -0.080 4.261 4.340 0.003 0.000 0.206 82 L C 0.530 177.463 176.870 0.105 0.000 1.074 82 L CA 1.728 56.617 54.840 0.081 0.000 0.745 82 L CB -0.336 41.759 42.059 0.059 0.000 0.898 82 L HN 0.546 nan 8.230 nan 0.000 0.433 83 N N 0.139 118.935 118.700 0.160 0.000 2.469 83 N HA 0.074 4.816 4.740 0.003 0.000 0.239 83 N C 0.399 176.080 175.510 0.285 0.000 1.053 83 N CA 0.008 53.163 53.050 0.175 0.000 0.937 83 N CB 0.388 38.970 38.487 0.159 0.000 1.163 83 N HN 0.120 nan 8.380 nan 0.000 0.509 84 R N 1.637 122.242 120.500 0.176 0.000 2.323 84 R HA 0.079 4.421 4.340 0.003 0.000 0.198 84 R C 0.333 176.720 176.300 0.145 0.000 0.988 84 R CA 0.240 56.400 56.100 0.100 0.000 1.041 84 R CB 0.075 30.321 30.300 -0.090 0.000 0.926 84 R HN 0.431 nan 8.270 nan 0.000 0.476 85 S N 0.485 116.306 115.700 0.202 0.000 2.556 85 S HA 0.056 4.528 4.470 0.003 0.000 0.216 85 S C 0.250 175.000 174.600 0.250 0.000 0.970 85 S CA -0.085 58.221 58.200 0.177 0.000 0.912 85 S CB 0.377 63.640 63.200 0.105 0.000 0.790 85 S HN 0.318 nan 8.310 nan 0.000 0.504 86 E N 2.110 122.547 120.200 0.396 0.000 2.442 86 E HA 0.044 4.396 4.350 0.003 0.000 0.262 86 E C -0.025 176.766 176.600 0.318 0.000 1.004 86 E CA 0.454 57.036 56.400 0.303 0.000 0.928 86 E CB 0.437 30.396 29.700 0.432 0.000 0.937 86 E HN 0.207 nan 8.360 nan 0.000 0.446 87 R N 3.130 123.556 120.500 -0.124 0.000 2.265 87 R HA 0.317 4.659 4.340 0.003 0.000 0.328 87 R C -0.864 175.209 176.300 -0.379 0.000 0.969 87 R CA -0.278 55.797 56.100 -0.042 0.000 0.832 87 R CB 0.767 31.058 30.300 -0.015 0.000 1.139 87 R HN 0.507 nan 8.270 nan 0.000 0.457 88 W N 0.531 121.924 121.300 0.155 0.000 3.429 88 W HA 0.298 4.960 4.660 0.002 0.000 0.355 88 W C 0.136 176.793 176.519 0.230 0.000 1.131 88 W CA -0.606 56.713 57.345 -0.043 0.000 1.031 88 W CB 0.694 29.833 29.460 -0.535 0.000 1.534 88 W HN 0.337 nan 8.180 nan 0.000 0.605 89 D N -0.347 120.379 120.400 0.543 0.000 2.496 89 D HA 0.681 5.323 4.640 0.003 0.000 0.283 89 D C -0.810 175.655 176.300 0.275 0.000 1.214 89 D CA -0.180 54.029 54.000 0.348 0.000 1.089 89 D CB 0.478 41.492 40.800 0.358 0.000 1.141 89 D HN 0.326 nan 8.370 nan 0.000 0.580 90 A N -0.540 122.330 122.820 0.083 0.000 2.486 90 A HA 0.593 4.915 4.320 0.003 0.000 0.300 90 A C -1.841 175.657 177.584 -0.142 0.000 1.048 90 A CA -0.562 51.533 52.037 0.097 0.000 0.696 90 A CB 0.857 19.927 19.000 0.116 0.000 1.278 90 A HN 0.460 nan 8.150 nan 0.000 0.405 91 Y N 0.582 121.010 120.300 0.214 0.000 2.328 91 Y HA 0.447 4.998 4.550 0.002 0.000 0.333 91 Y C 0.173 176.070 175.900 -0.006 0.000 0.958 91 Y CA -0.375 57.808 58.100 0.138 0.000 1.167 91 Y CB 1.752 40.332 38.460 0.201 0.000 1.151 91 Y HN 0.740 nan 8.280 nan 0.000 0.470 92 c N 3.242 121.749 118.600 -0.156 0.000 2.366 92 c HA 0.391 4.962 4.570 0.003 0.000 0.345 92 c C -0.557 173.363 174.090 -0.284 0.000 1.209 92 c CA -1.139 54.997 56.329 -0.322 0.000 2.050 92 c CB 0.199 42.256 42.510 -0.755 0.000 2.359 92 c HN 0.762 nan 8.230 nan 0.000 0.527 93 Y N 3.055 123.265 120.300 -0.149 0.000 2.335 93 Y HA 0.511 5.063 4.550 0.003 0.000 0.338 93 Y C -0.260 175.667 175.900 0.045 0.000 0.977 93 Y CA -0.204 57.863 58.100 -0.055 0.000 1.114 93 Y CB 0.630 39.096 38.460 0.010 0.000 1.182 93 Y HN 0.739 nan 8.280 nan 0.000 0.463 94 N N 7.979 126.337 118.700 -0.570 0.000 2.480 94 N HA 0.312 5.054 4.740 0.003 0.000 0.289 94 N C -2.524 172.639 175.510 -0.579 0.000 1.073 94 N CA -2.190 50.655 53.050 -0.341 0.000 0.885 94 N CB 2.580 41.106 38.487 0.065 0.000 1.421 94 N HN 0.354 nan 8.380 nan 0.000 0.503 95 P HA -0.108 nan 4.420 nan 0.000 0.218 95 P C 0.261 177.370 177.300 -0.318 0.000 1.146 95 P CA 1.500 64.396 63.100 -0.340 0.000 0.820 95 P CB 0.227 31.817 31.700 -0.182 0.000 0.778 96 H N -1.830 117.165 119.070 -0.124 0.000 2.548 96 H HA 0.298 4.855 4.556 0.003 0.000 0.268 96 H C 1.223 176.494 175.328 -0.095 0.000 0.975 96 H CA 0.241 56.237 56.048 -0.087 0.000 1.195 96 H CB -0.321 29.397 29.762 -0.073 0.000 1.397 96 H HN 0.103 nan 8.280 nan 0.000 0.572 97 A N 0.000 122.806 122.820 -0.023 0.000 2.254 97 A HA 0.000 4.322 4.320 0.003 0.000 0.244 97 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 97 A CB 0.000 19.017 19.000 0.028 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486