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 2dlf_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGNQAS IScRSSSNGN TYLHWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFcSQ STHVPFTFGS DATA SEQUENCE GTKLEIKR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.289 176.300 -0.018 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 V N 1.118 121.017 119.914 -0.025 0.000 2.479 2 V HA 0.190 4.308 4.120 -0.003 0.000 0.281 2 V C 0.351 176.441 176.094 -0.007 0.000 1.031 2 V CA -0.358 61.917 62.300 -0.041 0.000 1.038 2 V CB 0.989 32.780 31.823 -0.053 0.000 0.981 2 V HN 0.339 nan 8.190 nan 0.000 0.478 3 V N 7.236 127.149 119.914 -0.002 0.000 2.432 3 V HA 0.312 4.430 4.120 -0.003 0.000 0.271 3 V C 0.332 176.440 176.094 0.023 0.000 1.046 3 V CA -0.418 61.893 62.300 0.018 0.000 0.945 3 V CB 1.160 32.995 31.823 0.021 0.000 0.992 3 V HN 0.707 nan 8.190 nan 0.000 0.471 4 M N 5.099 124.717 119.600 0.030 0.000 2.157 4 M HA 0.439 4.917 4.480 -0.003 0.000 0.354 4 M C 0.059 176.395 176.300 0.061 0.000 1.170 4 M CA -0.218 55.099 55.300 0.029 0.000 1.060 4 M CB 1.146 33.745 32.600 -0.001 0.000 1.615 4 M HN 0.767 nan 8.290 nan 0.000 0.460 5 T N 1.557 116.149 114.554 0.065 0.000 2.848 5 T HA 0.769 5.117 4.350 -0.003 0.000 0.285 5 T C -0.641 174.116 174.700 0.095 0.000 0.995 5 T CA -0.930 61.217 62.100 0.079 0.000 0.970 5 T CB 2.027 70.934 68.868 0.066 0.000 0.976 5 T HN 0.703 nan 8.240 nan 0.000 0.441 6 Q N 0.853 120.720 119.800 0.111 0.000 2.389 6 Q HA 0.771 5.109 4.340 -0.003 0.000 0.277 6 Q C -1.279 174.793 176.000 0.120 0.000 1.082 6 Q CA -1.098 54.789 55.803 0.140 0.000 0.810 6 Q CB 2.311 31.162 28.738 0.189 0.000 1.374 6 Q HN 0.796 nan 8.270 nan 0.000 0.422 7 T N -1.021 113.605 114.554 0.121 0.000 2.909 7 T HA 0.694 5.042 4.350 -0.003 0.000 0.299 7 T C -2.792 171.955 174.700 0.079 0.000 1.073 7 T CA -1.700 60.451 62.100 0.085 0.000 0.999 7 T CB 1.829 70.736 68.868 0.066 0.000 1.098 7 T HN 0.548 nan 8.240 nan 0.000 0.477 8 P HA 0.296 nan 4.420 nan 0.000 0.279 8 P C 0.645 177.974 177.300 0.048 0.000 1.276 8 P CA -0.768 62.359 63.100 0.045 0.000 0.801 8 P CB 0.962 32.679 31.700 0.029 0.000 1.127 9 L N -0.177 121.070 121.223 0.040 0.000 2.056 9 L HA 0.047 4.385 4.340 -0.003 0.000 0.207 9 L C 0.731 177.616 176.870 0.025 0.000 1.078 9 L CA 1.959 56.818 54.840 0.033 0.000 0.749 9 L CB -1.168 40.911 42.059 0.032 0.000 0.901 9 L HN 0.314 nan 8.230 nan 0.000 0.433 10 S N -0.627 115.088 115.700 0.025 0.000 2.521 10 S HA 0.494 4.962 4.470 -0.003 0.000 0.295 10 S C -0.527 174.085 174.600 0.021 0.000 1.098 10 S CA -0.407 57.808 58.200 0.024 0.000 0.999 10 S CB 2.422 65.635 63.200 0.021 0.000 1.034 10 S HN 0.109 nan 8.310 nan 0.000 0.483 11 L N 4.408 125.643 121.223 0.021 0.000 2.433 11 L HA 0.418 4.757 4.340 -0.003 0.000 0.256 11 L C -2.799 174.074 176.870 0.006 0.000 1.063 11 L CA -2.191 52.653 54.840 0.007 0.000 0.922 11 L CB 1.544 43.599 42.059 -0.007 0.000 1.238 11 L HN 0.357 nan 8.230 nan 0.000 0.466 12 P HA 0.198 nan 4.420 nan 0.000 0.276 12 P C -1.014 176.282 177.300 -0.006 0.000 1.243 12 P CA -0.042 63.060 63.100 0.004 0.000 0.768 12 P CB 1.328 33.030 31.700 0.005 0.000 0.856 13 V N 0.177 120.086 119.914 -0.008 0.000 3.078 13 V HA 0.617 4.735 4.120 -0.003 0.000 0.311 13 V C -0.217 175.869 176.094 -0.014 0.000 1.138 13 V CA -0.926 61.363 62.300 -0.018 0.000 1.007 13 V CB 1.981 33.784 31.823 -0.033 0.000 1.045 13 V HN 0.281 nan 8.190 nan 0.000 0.432 14 S N 2.348 118.037 115.700 -0.018 0.000 2.584 14 S HA 0.590 5.059 4.470 -0.003 0.000 0.273 14 S C 0.058 174.646 174.600 -0.020 0.000 1.311 14 S CA -0.559 57.632 58.200 -0.015 0.000 1.034 14 S CB 0.770 63.961 63.200 -0.016 0.000 0.939 14 S HN 0.677 nan 8.310 nan 0.000 0.513 15 L N 2.175 123.389 121.223 -0.014 0.000 2.559 15 L HA 0.166 4.504 4.340 -0.003 0.000 0.282 15 L C 1.613 178.468 176.870 -0.025 0.000 1.232 15 L CA 0.763 55.593 54.840 -0.017 0.000 0.885 15 L CB -0.390 41.664 42.059 -0.008 0.000 1.131 15 L HN 1.091 nan 8.230 nan 0.000 0.498 16 G N 2.134 110.913 108.800 -0.035 0.000 2.225 16 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.254 16 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.254 16 G C 0.386 175.256 174.900 -0.051 0.000 0.988 16 G CA 0.004 45.079 45.100 -0.041 0.000 0.625 16 G HN 0.685 nan 8.290 nan 0.000 0.527 17 N N 0.206 118.875 118.700 -0.051 0.000 2.408 17 N HA 0.389 5.127 4.740 -0.003 0.000 0.260 17 N C 0.037 175.499 175.510 -0.080 0.000 1.242 17 N CA -0.324 52.692 53.050 -0.057 0.000 0.959 17 N CB 0.630 39.089 38.487 -0.046 0.000 1.201 17 N HN 0.409 nan 8.380 nan 0.000 0.511 18 Q N 0.471 120.222 119.800 -0.082 0.000 2.259 18 Q HA 0.502 4.840 4.340 -0.003 0.000 0.249 18 Q C -1.463 174.473 176.000 -0.107 0.000 0.914 18 Q CA -0.614 55.126 55.803 -0.105 0.000 0.904 18 Q CB 1.027 29.709 28.738 -0.092 0.000 1.213 18 Q HN 0.633 nan 8.270 nan 0.000 0.428 19 A N 2.575 125.310 122.820 -0.142 0.000 2.365 19 A HA 0.669 4.988 4.320 -0.003 0.000 0.318 19 A C -1.195 176.288 177.584 -0.169 0.000 1.091 19 A CA -0.564 51.388 52.037 -0.142 0.000 0.763 19 A CB 2.090 20.995 19.000 -0.159 0.000 1.248 19 A HN 0.562 nan 8.150 nan 0.000 0.442 20 S N 1.807 117.427 115.700 -0.133 0.000 2.594 20 S HA 0.690 5.158 4.470 -0.003 0.000 0.296 20 S C -0.931 173.607 174.600 -0.104 0.000 1.124 20 S CA -0.474 57.646 58.200 -0.133 0.000 1.011 20 S CB 0.276 63.424 63.200 -0.086 0.000 1.016 20 S HN 0.531 nan 8.310 nan 0.000 0.485 21 I N 3.600 124.088 120.570 -0.136 0.000 2.377 21 I HA 0.370 4.538 4.170 -0.003 0.000 0.293 21 I C 0.089 176.276 176.117 0.117 0.000 0.987 21 I CA -0.518 60.764 61.300 -0.030 0.000 1.185 21 I CB 2.094 40.040 38.000 -0.091 0.000 1.341 21 I HN 0.464 nan 8.210 nan 0.000 0.455 22 S N 4.625 120.427 115.700 0.170 0.000 2.508 22 S HA 0.430 4.898 4.470 -0.003 0.000 0.284 22 S C -0.717 174.062 174.600 0.299 0.000 1.192 22 S CA -0.555 57.774 58.200 0.215 0.000 1.070 22 S CB 1.487 64.761 63.200 0.123 0.000 1.004 22 S HN 0.737 nan 8.310 nan 0.000 0.493 23 c N 4.637 123.440 118.600 0.338 0.000 2.535 23 c HA 0.743 5.311 4.570 -0.003 0.000 0.319 23 c C -0.494 173.736 174.090 0.233 0.000 1.171 23 c CA -0.645 55.834 56.329 0.250 0.000 1.394 23 c CB 0.697 43.283 42.510 0.126 0.000 1.990 23 c HN 1.041 nan 8.230 nan 0.000 0.466 24 R N 3.565 124.159 120.500 0.156 0.000 2.686 24 R HA 0.738 5.076 4.340 -0.003 0.000 0.286 24 R C -0.469 175.902 176.300 0.119 0.000 0.969 24 R CA -0.028 56.156 56.100 0.139 0.000 0.898 24 R CB 2.078 32.427 30.300 0.081 0.000 1.183 24 R HN 0.933 nan 8.270 nan 0.000 0.456 25 S N 0.969 116.752 115.700 0.139 0.000 2.578 25 S HA 0.185 4.654 4.470 -0.003 0.000 0.301 25 S C 0.849 175.484 174.600 0.058 0.000 1.091 25 S CA -0.428 57.827 58.200 0.092 0.000 1.032 25 S CB 1.861 65.136 63.200 0.125 0.000 1.064 25 S HN 0.715 nan 8.310 nan 0.000 0.508 26 S N 1.330 117.045 115.700 0.025 0.000 2.436 26 S HA 0.043 4.511 4.470 -0.003 0.000 0.228 26 S C 1.062 175.656 174.600 -0.010 0.000 1.014 26 S CA 0.769 58.972 58.200 0.005 0.000 0.950 26 S CB -0.444 62.751 63.200 -0.008 0.000 0.784 26 S HN 0.679 nan 8.310 nan 0.000 0.504 27 S N 1.303 117.023 115.700 0.032 0.000 2.560 27 S HA 0.119 4.587 4.470 -0.003 0.000 0.281 27 S C 1.010 175.637 174.600 0.046 0.000 1.075 27 S CA 0.064 58.286 58.200 0.037 0.000 1.295 27 S CB 0.003 63.220 63.200 0.028 0.000 1.156 27 S HN 0.707 nan 8.310 nan 0.000 0.627 28 N N 2.077 120.818 118.700 0.067 0.000 2.461 28 N HA 0.182 4.920 4.740 -0.003 0.000 0.188 28 N C 1.210 176.763 175.510 0.071 0.000 1.134 28 N CA 1.127 54.222 53.050 0.075 0.000 0.878 28 N CB -0.325 38.222 38.487 0.101 0.000 0.972 28 N HN 0.437 nan 8.380 nan 0.000 0.456 29 G N -0.678 108.160 108.800 0.063 0.000 2.225 29 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.254 29 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.254 29 G C -0.140 174.771 174.900 0.018 0.000 0.988 29 G CA 0.087 45.211 45.100 0.039 0.000 0.625 29 G HN 0.534 nan 8.290 nan 0.000 0.527 30 N N 0.238 118.950 118.700 0.021 0.000 2.463 30 N HA 0.499 5.238 4.740 -0.003 0.000 0.270 30 N C -0.782 174.597 175.510 -0.218 0.000 1.205 30 N CA 0.293 53.267 53.050 -0.127 0.000 0.974 30 N CB 0.805 39.174 38.487 -0.197 0.000 1.197 30 N HN 0.086 nan 8.380 nan 0.000 0.504 31 T N 1.891 116.206 114.554 -0.398 0.000 2.833 31 T HA 0.244 4.592 4.350 -0.003 0.000 0.297 31 T C -0.738 173.642 174.700 -0.534 0.000 1.015 31 T CA -0.362 61.565 62.100 -0.289 0.000 0.963 31 T CB -0.003 68.817 68.868 -0.080 0.000 0.955 31 T HN 0.303 nan 8.240 nan 0.000 0.449 32 Y N 3.525 123.670 120.300 -0.259 0.000 2.812 32 Y HA 0.360 4.909 4.550 -0.002 0.000 0.354 32 Y C 0.285 175.667 175.900 -0.863 0.000 1.276 32 Y CA -0.869 56.962 58.100 -0.448 0.000 1.639 32 Y CB 0.222 38.505 38.460 -0.296 0.000 1.741 32 Y HN 0.332 nan 8.280 nan 0.000 0.479 33 L N 4.222 124.955 121.223 -0.817 0.000 2.282 33 L HA 0.470 4.808 4.340 -0.003 0.000 0.288 33 L C -0.909 175.449 176.870 -0.853 0.000 1.033 33 L CA -0.179 54.092 54.840 -0.948 0.000 0.807 33 L CB 0.475 41.782 42.059 -1.254 0.000 1.209 33 L HN 0.444 nan 8.230 nan 0.000 0.423 34 H N 3.240 122.072 119.070 -0.397 0.000 2.834 34 H HA 0.389 4.943 4.556 -0.003 0.000 0.369 34 H C -1.539 173.557 175.328 -0.387 0.000 1.174 34 H CA -0.502 55.376 56.048 -0.284 0.000 1.165 34 H CB 1.355 30.965 29.762 -0.255 0.000 1.820 34 H HN 0.586 nan 8.280 nan 0.000 0.558 35 W N 0.914 122.216 121.300 0.003 0.000 2.656 35 W HA 0.418 5.078 4.660 -0.001 0.000 0.327 35 W C -0.970 175.511 176.519 -0.063 0.000 1.041 35 W CA -0.559 56.841 57.345 0.090 0.000 1.229 35 W CB 1.032 30.571 29.460 0.132 0.000 1.397 35 W HN 0.377 nan 8.180 nan 0.000 0.479 36 Y N 2.776 123.332 120.300 0.426 0.000 2.487 36 Y HA 0.631 5.179 4.550 -0.003 0.000 0.337 36 Y C -0.329 175.721 175.900 0.250 0.000 1.076 36 Y CA -1.315 56.949 58.100 0.273 0.000 1.115 36 Y CB 1.501 40.099 38.460 0.229 0.000 1.235 36 Y HN 0.167 nan 8.280 nan 0.000 0.468 37 L N 2.951 124.284 121.223 0.184 0.000 2.333 37 L HA 0.503 4.842 4.340 -0.003 0.000 0.280 37 L C -0.961 175.920 176.870 0.017 0.000 1.004 37 L CA -0.620 54.151 54.840 -0.114 0.000 0.820 37 L CB 1.694 43.533 42.059 -0.367 0.000 1.247 37 L HN 0.724 nan 8.230 nan 0.000 0.416 38 Q N 4.303 124.126 119.800 0.038 0.000 2.331 38 Q HA 0.440 4.778 4.340 -0.003 0.000 0.267 38 Q C -1.109 174.903 176.000 0.019 0.000 1.006 38 Q CA -0.883 54.975 55.803 0.091 0.000 0.818 38 Q CB 1.345 30.240 28.738 0.260 0.000 1.276 38 Q HN 0.517 nan 8.270 nan 0.000 0.450 39 K N 3.432 123.840 120.400 0.014 0.000 2.090 39 K HA 0.484 4.802 4.320 -0.003 0.000 0.249 39 K C -2.496 174.118 176.600 0.023 0.000 0.995 39 K CA -2.076 54.217 56.287 0.011 0.000 0.914 39 K CB 0.484 32.990 32.500 0.010 0.000 1.057 39 K HN 0.497 nan 8.250 nan 0.000 0.462 40 P HA 0.028 nan 4.420 nan 0.000 0.267 40 P C 0.525 177.835 177.300 0.016 0.000 1.205 40 P CA 0.789 63.902 63.100 0.022 0.000 0.765 40 P CB 0.289 32.001 31.700 0.020 0.000 0.828 41 G N 1.161 109.969 108.800 0.014 0.000 2.162 41 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.260 41 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.260 41 G C 0.110 175.011 174.900 0.001 0.000 0.976 41 G CA -0.100 45.003 45.100 0.006 0.000 0.655 41 G HN 0.527 nan 8.290 nan 0.000 0.533 42 Q N 0.068 119.871 119.800 0.005 0.000 2.418 42 Q HA 0.702 5.041 4.340 -0.003 0.000 0.276 42 Q C 0.537 176.531 176.000 -0.011 0.000 1.081 42 Q CA -0.034 55.769 55.803 0.000 0.000 0.864 42 Q CB 1.402 30.146 28.738 0.009 0.000 1.384 42 Q HN 0.722 nan 8.270 nan 0.000 0.467 43 S N -0.087 115.601 115.700 -0.020 0.000 2.617 43 S HA 0.544 5.012 4.470 -0.003 0.000 0.269 43 S C -2.395 172.189 174.600 -0.028 0.000 1.292 43 S CA -1.137 57.033 58.200 -0.049 0.000 1.010 43 S CB 0.274 63.442 63.200 -0.054 0.000 0.944 43 S HN 0.240 nan 8.310 nan 0.000 0.536 44 P HA 0.240 nan 4.420 nan 0.000 0.268 44 P C -0.763 176.609 177.300 0.120 0.000 1.204 44 P CA -0.153 62.950 63.100 0.005 0.000 0.768 44 P CB 0.297 31.868 31.700 -0.214 0.000 0.842 45 K N 2.694 123.207 120.400 0.189 0.000 2.221 45 K HA 0.357 4.676 4.320 -0.003 0.000 0.258 45 K C -0.344 176.336 176.600 0.134 0.000 0.944 45 K CA -1.205 55.176 56.287 0.156 0.000 0.823 45 K CB 1.492 34.043 32.500 0.085 0.000 1.113 45 K HN 0.332 nan 8.250 nan 0.000 0.431 46 L N 3.496 124.659 121.223 -0.099 0.000 2.513 46 L HA -0.016 4.323 4.340 -0.003 0.000 0.272 46 L C 0.734 177.418 176.870 -0.310 0.000 1.187 46 L CA 0.424 54.924 54.840 -0.566 0.000 0.895 46 L CB 0.079 41.481 42.059 -1.095 0.000 1.147 46 L HN 0.746 nan 8.230 nan 0.000 0.483 47 L N 5.669 126.773 121.223 -0.199 0.000 2.488 47 L HA 0.448 4.786 4.340 -0.003 0.000 0.186 47 L C 0.005 176.907 176.870 0.054 0.000 1.124 47 L CA 0.457 55.272 54.840 -0.041 0.000 0.838 47 L CB 0.340 42.379 42.059 -0.034 0.000 1.107 47 L HN 0.441 nan 8.230 nan 0.000 0.494 48 I N 0.560 121.190 120.570 0.101 0.000 2.509 48 I HA 0.292 4.461 4.170 -0.003 0.000 0.293 48 I C -1.227 175.005 176.117 0.193 0.000 1.020 48 I CA -0.602 60.788 61.300 0.150 0.000 1.088 48 I CB 1.485 39.619 38.000 0.223 0.000 1.267 48 I HN 0.216 nan 8.210 nan 0.000 0.430 49 Y N 2.715 123.076 120.300 0.102 0.000 2.536 49 Y HA 0.555 5.103 4.550 -0.003 0.000 0.347 49 Y C 0.085 176.083 175.900 0.164 0.000 1.000 49 Y CA -1.621 56.583 58.100 0.173 0.000 1.051 49 Y CB 1.194 39.647 38.460 -0.013 0.000 1.259 49 Y HN 0.566 nan 8.280 nan 0.000 0.468 50 K N 2.985 123.573 120.400 0.313 0.000 3.451 50 K HA -0.225 4.093 4.320 -0.003 0.000 0.273 50 K C 0.234 176.758 176.600 -0.126 0.000 0.944 50 K CA 0.810 57.057 56.287 -0.066 0.000 0.734 50 K CB -1.475 30.994 32.500 -0.051 0.000 1.437 50 K HN 0.897 nan 8.250 nan 0.000 0.454 51 V N -3.086 116.765 119.914 -0.106 0.000 0.481 51 V HA -0.460 3.658 4.120 -0.003 0.000 0.092 51 V C 1.218 177.363 176.094 0.085 0.000 2.400 51 V CA 2.595 64.903 62.300 0.013 0.000 3.646 51 V CB -1.381 30.482 31.823 0.065 0.000 0.927 51 V HN 0.906 nan 8.190 nan 0.000 0.973 52 S N -1.824 113.864 115.700 -0.021 0.000 2.817 52 S HA 0.267 4.735 4.470 -0.003 0.000 0.262 52 S C 0.053 174.580 174.600 -0.121 0.000 1.051 52 S CA 0.002 58.185 58.200 -0.029 0.000 1.185 52 S CB 0.184 63.375 63.200 -0.015 0.000 1.152 52 S HN 0.667 nan 8.310 nan 0.000 0.653 53 N N 2.678 121.198 118.700 -0.301 0.000 2.434 53 N HA 0.284 5.023 4.740 -0.003 0.000 0.272 53 N C -0.737 174.542 175.510 -0.386 0.000 1.040 53 N CA -0.231 52.517 53.050 -0.504 0.000 0.956 53 N CB 1.044 38.833 38.487 -1.162 0.000 1.108 53 N HN 0.308 nan 8.380 nan 0.000 0.481 54 R N 1.609 122.035 120.500 -0.123 0.000 2.347 54 R HA 0.161 4.500 4.340 -0.003 0.000 0.304 54 R C 0.211 176.648 176.300 0.227 0.000 1.072 54 R CA -0.357 55.773 56.100 0.051 0.000 0.980 54 R CB 0.455 30.794 30.300 0.066 0.000 0.986 54 R HN 0.415 nan 8.270 nan 0.000 0.448 55 F N 1.095 121.132 119.950 0.146 0.000 2.480 55 F HA -0.011 4.514 4.527 -0.002 0.000 0.319 55 F C 1.047 176.903 175.800 0.094 0.000 1.230 55 F CA 0.146 58.266 58.000 0.200 0.000 1.285 55 F CB 0.861 39.934 39.000 0.122 0.000 1.208 55 F HN 0.323 nan 8.300 nan 0.000 0.579 56 S N 1.284 116.692 115.700 -0.487 0.000 2.546 56 S HA 0.347 4.816 4.470 -0.003 0.000 0.290 56 S C 0.798 175.336 174.600 -0.102 0.000 1.262 56 S CA 0.888 58.889 58.200 -0.331 0.000 1.083 56 S CB -0.631 62.257 63.200 -0.520 0.000 0.859 56 S HN 1.299 nan 8.310 nan 0.000 0.495 57 G N 3.005 111.783 108.800 -0.037 0.000 2.176 57 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.253 57 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.253 57 G C 0.076 175.002 174.900 0.044 0.000 0.979 57 G CA 0.058 45.162 45.100 0.007 0.000 0.641 57 G HN 0.847 nan 8.290 nan 0.000 0.530 58 V N 3.355 123.303 119.914 0.057 0.000 2.461 58 V HA 0.419 4.537 4.120 -0.003 0.000 0.275 58 V C -0.994 175.183 176.094 0.138 0.000 1.047 58 V CA -1.308 61.028 62.300 0.061 0.000 0.955 58 V CB 1.228 33.059 31.823 0.013 0.000 0.988 58 V HN 0.232 nan 8.190 nan 0.000 0.471 59 P HA 0.092 nan 4.420 nan 0.000 0.269 59 P C -0.019 177.422 177.300 0.236 0.000 1.215 59 P CA -0.214 63.026 63.100 0.234 0.000 0.780 59 P CB 0.583 32.439 31.700 0.261 0.000 0.898 60 D N 0.901 121.372 120.400 0.118 0.000 2.378 60 D HA -0.105 4.533 4.640 -0.003 0.000 0.227 60 D C 1.316 177.633 176.300 0.029 0.000 1.012 60 D CA 0.694 54.740 54.000 0.076 0.000 0.905 60 D CB -0.475 40.347 40.800 0.036 0.000 0.895 60 D HN 0.313 nan 8.370 nan 0.000 0.532 61 R N -0.567 119.925 120.500 -0.013 0.000 2.189 61 R HA 0.036 4.374 4.340 -0.003 0.000 0.223 61 R C -0.031 176.085 176.300 -0.307 0.000 1.092 61 R CA 0.369 56.362 56.100 -0.177 0.000 0.989 61 R CB -0.246 29.888 30.300 -0.277 0.000 0.876 61 R HN 0.210 nan 8.270 nan 0.000 0.457 62 F N 1.047 120.971 119.950 -0.044 0.000 2.404 62 F HA 0.130 4.656 4.527 -0.003 0.000 0.358 62 F C 0.450 176.200 175.800 -0.083 0.000 1.120 62 F CA -0.473 57.480 58.000 -0.077 0.000 1.144 62 F CB 1.288 40.266 39.000 -0.037 0.000 1.133 62 F HN -0.156 nan 8.300 nan 0.000 0.495 63 S N 1.998 117.704 115.700 0.009 0.000 2.647 63 S HA 0.804 5.272 4.470 -0.003 0.000 0.300 63 S C -0.402 174.171 174.600 -0.047 0.000 1.129 63 S CA -0.845 57.349 58.200 -0.010 0.000 1.029 63 S CB 1.394 64.576 63.200 -0.030 0.000 1.007 63 S HN 0.825 nan 8.310 nan 0.000 0.484 64 G N 1.542 110.338 108.800 -0.008 0.000 2.389 64 G HA2 0.647 4.605 3.960 -0.003 0.000 0.317 64 G HA3 0.647 4.605 3.960 -0.003 0.000 0.317 64 G C -0.338 174.622 174.900 0.100 0.000 1.137 64 G CA -0.529 44.595 45.100 0.040 0.000 0.870 64 G HN 1.383 nan 8.290 nan 0.000 0.496 65 S N -0.244 115.556 115.700 0.167 0.000 2.651 65 S HA 0.967 5.436 4.470 -0.003 0.000 0.279 65 S C -0.006 174.738 174.600 0.239 0.000 1.148 65 S CA -0.034 58.255 58.200 0.148 0.000 0.837 65 S CB 1.812 65.050 63.200 0.063 0.000 1.138 65 S HN 2.497 nan 8.310 nan 0.000 0.478 66 G N 0.013 108.882 108.800 0.116 0.000 2.353 66 G HA2 0.456 4.414 3.960 -0.003 0.000 0.615 66 G HA3 0.456 4.414 3.960 -0.003 0.000 0.615 66 G C -0.624 174.181 174.900 -0.159 0.000 1.280 66 G CA 0.073 45.125 45.100 -0.081 0.000 1.000 66 G HN 2.390 nan 8.290 nan 0.000 0.516 67 S N -1.624 113.731 115.700 -0.574 0.000 2.578 67 S HA 0.885 5.353 4.470 -0.003 0.000 0.272 67 S C 1.115 175.449 174.600 -0.443 0.000 1.145 67 S CA 0.736 58.744 58.200 -0.319 0.000 0.835 67 S CB 1.255 64.387 63.200 -0.114 0.000 1.104 67 S HN 3.086 nan 8.310 nan 0.000 0.458 68 G N 1.906 110.655 108.800 -0.084 0.000 3.181 68 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.322 68 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.322 68 G C 0.940 175.871 174.900 0.051 0.000 1.246 68 G CA 1.740 46.833 45.100 -0.011 0.000 0.989 68 G HN 2.284 nan 8.290 nan 0.000 0.607 69 T N -2.330 112.167 114.554 -0.094 0.000 3.003 69 T HA 0.430 4.779 4.350 -0.003 0.000 0.261 69 T C 0.051 174.690 174.700 -0.102 0.000 1.003 69 T CA 0.982 63.099 62.100 0.028 0.000 0.917 69 T CB 0.695 69.575 68.868 0.020 0.000 1.084 69 T HN 0.481 nan 8.240 nan 0.000 0.522 70 D N 0.915 120.994 120.400 -0.537 0.000 2.492 70 D HA 0.550 5.188 4.640 -0.003 0.000 0.248 70 D C -1.360 174.465 176.300 -0.792 0.000 1.101 70 D CA -0.279 53.461 54.000 -0.433 0.000 0.840 70 D CB 1.677 42.342 40.800 -0.224 0.000 1.209 70 D HN 0.213 nan 8.370 nan 0.000 0.524 71 F N 0.197 120.198 119.950 0.085 0.000 2.603 71 F HA 0.485 5.010 4.527 -0.003 0.000 0.317 71 F C 0.497 176.444 175.800 0.245 0.000 1.066 71 F CA -0.782 57.311 58.000 0.154 0.000 0.941 71 F CB 2.322 41.419 39.000 0.161 0.000 1.291 71 F HN 0.029 nan 8.300 nan 0.000 0.472 72 T N 0.205 115.021 114.554 0.438 0.000 2.916 72 T HA 0.661 5.010 4.350 -0.003 0.000 0.298 72 T C -1.714 173.047 174.700 0.101 0.000 1.031 72 T CA -0.700 61.558 62.100 0.264 0.000 0.993 72 T CB 1.639 70.562 68.868 0.091 0.000 1.045 72 T HN 0.584 nan 8.240 nan 0.000 0.454 73 L N 2.310 123.351 121.223 -0.302 0.000 2.287 73 L HA 0.637 4.975 4.340 -0.003 0.000 0.287 73 L C -0.137 176.488 176.870 -0.408 0.000 1.022 73 L CA -0.410 54.017 54.840 -0.687 0.000 0.814 73 L CB 1.060 42.149 42.059 -1.616 0.000 1.217 73 L HN 0.809 nan 8.230 nan 0.000 0.420 74 K N 6.227 126.461 120.400 -0.277 0.000 2.235 74 K HA 0.496 4.814 4.320 -0.003 0.000 0.266 74 K C -1.277 175.158 176.600 -0.275 0.000 0.980 74 K CA -0.556 55.593 56.287 -0.229 0.000 0.849 74 K CB 0.868 33.277 32.500 -0.150 0.000 1.098 74 K HN 0.698 nan 8.250 nan 0.000 0.445 75 I N 3.251 123.623 120.570 -0.331 0.000 2.359 75 I HA 0.128 4.297 4.170 -0.003 0.000 0.284 75 I C -0.136 175.772 176.117 -0.347 0.000 1.018 75 I CA -0.493 60.526 61.300 -0.468 0.000 1.173 75 I CB 1.708 39.400 38.000 -0.513 0.000 1.326 75 I HN 0.419 nan 8.210 nan 0.000 0.462 76 S N 5.584 121.090 115.700 -0.323 0.000 2.584 76 S HA 0.357 4.825 4.470 -0.003 0.000 0.273 76 S C 0.376 174.852 174.600 -0.208 0.000 1.311 76 S CA -0.637 57.433 58.200 -0.216 0.000 1.034 76 S CB 0.625 63.726 63.200 -0.164 0.000 0.939 76 S HN 0.639 nan 8.310 nan 0.000 0.513 77 R N -0.005 120.409 120.500 -0.143 0.000 3.127 77 R HA -0.135 4.204 4.340 -0.003 0.000 0.247 77 R C -0.670 175.560 176.300 -0.118 0.000 0.896 77 R CA -0.156 55.878 56.100 -0.109 0.000 0.624 77 R CB -2.247 28.000 30.300 -0.089 0.000 1.154 77 R HN 0.386 nan 8.270 nan 0.000 0.474 78 V N 1.516 121.358 119.914 -0.119 0.000 2.720 78 V HA -0.107 4.012 4.120 -0.003 0.000 0.307 78 V C 1.211 177.275 176.094 -0.050 0.000 1.071 78 V CA 1.035 63.274 62.300 -0.102 0.000 1.199 78 V CB 0.635 32.411 31.823 -0.079 0.000 0.900 78 V HN 0.360 nan 8.190 nan 0.000 0.494 79 E N 2.568 122.754 120.200 -0.023 0.000 2.339 79 E HA 0.618 4.966 4.350 -0.003 0.000 0.262 79 E C 0.877 177.501 176.600 0.041 0.000 0.934 79 E CA -0.381 56.025 56.400 0.010 0.000 0.802 79 E CB 1.653 31.366 29.700 0.020 0.000 1.275 79 E HN 0.584 nan 8.360 nan 0.000 0.427 80 A N 1.182 124.026 122.820 0.040 0.000 2.019 80 A HA -0.240 4.078 4.320 -0.003 0.000 0.219 80 A C 1.916 179.543 177.584 0.072 0.000 1.164 80 A CA 2.114 54.181 52.037 0.050 0.000 0.644 80 A CB -0.740 18.282 19.000 0.037 0.000 0.805 80 A HN 0.749 nan 8.150 nan 0.000 0.449 81 E N 0.467 120.716 120.200 0.081 0.000 2.265 81 E HA -0.198 4.150 4.350 -0.003 0.000 0.196 81 E C 0.677 177.371 176.600 0.157 0.000 0.996 81 E CA 1.565 58.027 56.400 0.104 0.000 0.832 81 E CB -0.320 29.444 29.700 0.107 0.000 0.756 81 E HN 0.512 nan 8.360 nan 0.000 0.491 82 D N 0.557 121.076 120.400 0.200 0.000 2.355 82 D HA 0.049 4.687 4.640 -0.003 0.000 0.218 82 D C 0.410 176.894 176.300 0.306 0.000 1.004 82 D CA 0.191 54.399 54.000 0.345 0.000 0.880 82 D CB -0.017 40.973 40.800 0.316 0.000 0.911 82 D HN 0.279 nan 8.370 nan 0.000 0.528 83 L N 0.482 121.811 121.223 0.176 0.000 2.483 83 L HA 0.343 4.681 4.340 -0.003 0.000 0.276 83 L C 1.298 178.215 176.870 0.079 0.000 1.213 83 L CA 0.426 55.348 54.840 0.137 0.000 0.843 83 L CB 0.472 42.582 42.059 0.084 0.000 1.107 83 L HN 0.122 nan 8.230 nan 0.000 0.487 84 G N 1.726 110.561 108.800 0.059 0.000 2.362 84 G HA2 0.174 4.132 3.960 -0.003 0.000 0.288 84 G HA3 0.174 4.132 3.960 -0.003 0.000 0.288 84 G C -1.797 173.069 174.900 -0.058 0.000 1.305 84 G CA -0.874 44.203 45.100 -0.039 0.000 0.910 84 G HN 0.355 nan 8.290 nan 0.000 0.518 85 V N 0.829 120.662 119.914 -0.134 0.000 2.384 85 V HA 0.549 4.667 4.120 -0.003 0.000 0.287 85 V C -0.849 175.058 176.094 -0.312 0.000 1.020 85 V CA -0.593 61.593 62.300 -0.190 0.000 0.850 85 V CB 0.897 32.574 31.823 -0.244 0.000 0.987 85 V HN 0.575 nan 8.190 nan 0.000 0.436 86 Y N 4.466 124.686 120.300 -0.133 0.000 2.320 86 Y HA 0.605 5.153 4.550 -0.003 0.000 0.334 86 Y C -0.212 175.695 175.900 0.013 0.000 1.055 86 Y CA -0.307 57.842 58.100 0.082 0.000 1.143 86 Y CB 1.177 39.739 38.460 0.171 0.000 1.193 86 Y HN 0.513 nan 8.280 nan 0.000 0.477 87 F N 2.555 122.804 119.950 0.498 0.000 2.467 87 F HA 0.472 4.997 4.527 -0.003 0.000 0.336 87 F C 0.123 176.127 175.800 0.341 0.000 1.123 87 F CA -1.213 57.023 58.000 0.392 0.000 0.964 87 F CB 0.940 40.124 39.000 0.308 0.000 1.136 87 F HN 0.532 nan 8.300 nan 0.000 0.447 88 c N 0.901 119.578 118.600 0.129 0.000 2.443 88 c HA 0.887 5.455 4.570 -0.003 0.000 0.369 88 c C 0.177 174.189 174.090 -0.131 0.000 1.241 88 c CA -0.635 55.392 56.329 -0.504 0.000 2.413 88 c CB 0.997 42.779 42.510 -1.214 0.000 2.451 88 c HN 0.866 nan 8.230 nan 0.000 0.595 89 S N 0.893 116.426 115.700 -0.277 0.000 2.537 89 S HA 0.623 5.092 4.470 -0.003 0.000 0.271 89 S C -1.458 172.907 174.600 -0.392 0.000 1.148 89 S CA -0.418 57.611 58.200 -0.284 0.000 0.868 89 S CB 1.584 64.701 63.200 -0.138 0.000 1.115 89 S HN 1.115 nan 8.310 nan 0.000 0.461 90 Q N 1.385 120.946 119.800 -0.398 0.000 2.342 90 Q HA 0.764 5.103 4.340 -0.003 0.000 0.267 90 Q C -0.223 175.544 176.000 -0.387 0.000 1.038 90 Q CA -0.585 54.993 55.803 -0.375 0.000 0.832 90 Q CB 1.668 30.274 28.738 -0.220 0.000 1.323 90 Q HN 0.507 nan 8.270 nan 0.000 0.448 91 S N 0.170 115.589 115.700 -0.467 0.000 2.855 91 S HA 0.164 4.632 4.470 -0.003 0.000 0.249 91 S C 0.306 174.601 174.600 -0.507 0.000 1.033 91 S CA -0.096 57.568 58.200 -0.894 0.000 1.038 91 S CB 0.128 62.507 63.200 -1.368 0.000 0.960 91 S HN 0.600 nan 8.310 nan 0.000 0.548 92 T N 2.184 116.582 114.554 -0.260 0.000 2.812 92 T HA 0.056 4.404 4.350 -0.003 0.000 0.264 92 T C 0.309 174.791 174.700 -0.362 0.000 1.042 92 T CA 1.035 62.952 62.100 -0.306 0.000 1.140 92 T CB -0.230 68.419 68.868 -0.364 0.000 0.870 92 T HN 0.614 nan 8.240 nan 0.000 0.445 93 H N 0.047 119.147 119.070 0.049 0.000 2.492 93 H HA 0.511 5.066 4.556 -0.003 0.000 0.345 93 H C -0.787 174.652 175.328 0.186 0.000 1.136 93 H CA -0.696 55.406 56.048 0.090 0.000 1.202 93 H CB 1.548 31.340 29.762 0.050 0.000 1.524 93 H HN -0.049 nan 8.280 nan 0.000 0.506 94 V N 5.115 125.168 119.914 0.232 0.000 2.432 94 V HA 0.160 4.278 4.120 -0.003 0.000 0.275 94 V C -1.501 174.627 176.094 0.058 0.000 1.043 94 V CA -1.243 61.114 62.300 0.095 0.000 0.925 94 V CB 0.938 32.754 31.823 -0.013 0.000 0.985 94 V HN 0.663 nan 8.190 nan 0.000 0.466 95 P HA 0.394 nan 4.420 nan 0.000 0.277 95 P C -0.778 176.609 177.300 0.145 0.000 1.240 95 P CA -0.564 62.518 63.100 -0.030 0.000 0.798 95 P CB 0.600 32.279 31.700 -0.034 0.000 0.979 96 F N 0.926 120.850 119.950 -0.043 0.000 2.572 96 F HA 0.253 4.779 4.527 -0.001 0.000 0.370 96 F C 1.564 177.248 175.800 -0.193 0.000 1.103 96 F CA -0.208 57.712 58.000 -0.132 0.000 1.286 96 F CB -0.438 38.477 39.000 -0.141 0.000 1.105 96 F HN 0.304 nan 8.300 nan 0.000 0.583 97 T N -0.279 114.177 114.554 -0.164 0.000 2.887 97 T HA 0.832 5.181 4.350 -0.003 0.000 0.292 97 T C -1.153 173.240 174.700 -0.512 0.000 1.087 97 T CA -0.875 61.123 62.100 -0.170 0.000 1.009 97 T CB 1.998 70.858 68.868 -0.013 0.000 1.203 97 T HN 0.158 nan 8.240 nan 0.000 0.518 98 F N -0.395 119.563 119.950 0.013 0.000 2.578 98 F HA 0.678 5.202 4.527 -0.004 0.000 0.311 98 F C 0.936 176.772 175.800 0.060 0.000 1.094 98 F CA -0.835 57.172 58.000 0.012 0.000 0.923 98 F CB 2.018 40.979 39.000 -0.065 0.000 1.230 98 F HN 1.053 nan 8.300 nan 0.000 0.450 99 G N 0.131 109.089 108.800 0.263 0.000 2.667 99 G HA2 0.330 4.288 3.960 -0.003 0.000 0.250 99 G HA3 0.330 4.288 3.960 -0.003 0.000 0.250 99 G C 0.705 175.823 174.900 0.363 0.000 1.212 99 G CA -0.061 45.185 45.100 0.242 0.000 0.874 99 G HN 0.772 nan 8.290 nan 0.000 0.561 100 S N -0.826 115.030 115.700 0.260 0.000 2.522 100 S HA 0.384 4.852 4.470 -0.003 0.000 0.227 100 S C 1.259 176.000 174.600 0.235 0.000 0.986 100 S CA 0.567 58.919 58.200 0.254 0.000 0.929 100 S CB -0.456 62.834 63.200 0.149 0.000 0.769 100 S HN 2.335 nan 8.310 nan 0.000 0.529 101 G N -0.439 108.426 108.800 0.110 0.000 2.650 101 G HA2 0.124 4.082 3.960 -0.003 0.000 0.686 101 G HA3 0.124 4.082 3.960 -0.003 0.000 0.686 101 G C -0.776 174.040 174.900 -0.140 0.000 1.205 101 G CA -0.605 44.282 45.100 -0.354 0.000 0.781 101 G HN 0.418 nan 8.290 nan 0.000 0.648 102 T N 1.480 115.956 114.554 -0.129 0.000 2.949 102 T HA 0.472 4.821 4.350 -0.003 0.000 0.300 102 T C 0.089 174.811 174.700 0.038 0.000 0.988 102 T CA -0.634 61.475 62.100 0.014 0.000 0.993 102 T CB 1.543 70.472 68.868 0.103 0.000 0.984 102 T HN 0.718 nan 8.240 nan 0.000 0.442 103 K N 3.915 124.328 120.400 0.021 0.000 2.316 103 K HA 0.343 4.661 4.320 -0.003 0.000 0.289 103 K C -0.376 176.279 176.600 0.091 0.000 1.070 103 K CA -0.701 55.616 56.287 0.050 0.000 0.928 103 K CB 0.389 32.903 32.500 0.023 0.000 1.039 103 K HN 0.371 nan 8.250 nan 0.000 0.480 104 L N 5.461 126.785 121.223 0.167 0.000 2.360 104 L HA 0.160 4.498 4.340 -0.003 0.000 0.276 104 L C -0.564 176.363 176.870 0.095 0.000 1.121 104 L CA 0.675 55.597 54.840 0.137 0.000 0.845 104 L CB 0.516 42.717 42.059 0.236 0.000 1.143 104 L HN 0.756 nan 8.230 nan 0.000 0.452 105 E N 4.724 124.957 120.200 0.056 0.000 2.383 105 E HA 0.426 4.774 4.350 -0.003 0.000 0.275 105 E C -1.330 175.287 176.600 0.027 0.000 0.918 105 E CA -1.043 55.383 56.400 0.043 0.000 0.764 105 E CB 1.565 31.285 29.700 0.034 0.000 1.252 105 E HN 0.255 nan 8.360 nan 0.000 0.449 106 I N 2.561 123.146 120.570 0.025 0.000 2.352 106 I HA 0.161 4.329 4.170 -0.003 0.000 0.290 106 I C 0.170 176.294 176.117 0.011 0.000 1.036 106 I CA -0.415 60.894 61.300 0.015 0.000 1.336 106 I CB 0.227 38.237 38.000 0.016 0.000 1.407 106 I HN 0.582 nan 8.210 nan 0.000 0.497 107 K N 7.196 127.600 120.400 0.005 0.000 2.164 107 K HA 0.802 5.120 4.320 -0.003 0.000 0.258 107 K C -0.482 176.119 176.600 0.001 0.000 0.951 107 K CA -0.897 55.393 56.287 0.004 0.000 0.844 107 K CB 2.238 34.739 32.500 0.002 0.000 1.099 107 K HN 0.432 nan 8.250 nan 0.000 0.435 108 R N 0.000 120.501 120.500 0.002 0.000 2.786 108 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 108 R CA 0.000 56.100 56.100 0.001 0.000 0.921 108 R CB 0.000 30.301 30.300 0.002 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535