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 3lh2_1_N DATA FIRST_RESID 0 DATA SEQUENCE AEIVLTQSPG TQSLSPGERA TLScRASQSV GNNKLAWYQQ RPGQAPRLLI DATA SEQUENCE YGASSRPSGV ADRFSGSGSG TDFTLTISRL EPEDFAVYYc QQYGQSLSTF DATA SEQUENCE GQGTKVEVKL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.585 177.584 0.002 0.000 1.274 0 A CA 0.000 52.038 52.037 0.002 0.000 0.836 0 A CB 0.000 19.002 19.000 0.004 0.000 0.831 1 E N 1.495 121.698 120.200 0.005 0.000 1.852 1 E HA 0.364 4.714 4.350 0.000 0.000 0.276 1 E C -0.493 176.112 176.600 0.008 0.000 1.163 1 E CA -0.292 56.112 56.400 0.006 0.000 1.117 1 E CB -0.543 29.163 29.700 0.011 0.000 1.124 1 E HN 0.441 nan 8.360 nan 0.000 0.458 2 I N 3.907 124.478 120.570 0.002 0.000 2.919 2 I HA -0.126 4.044 4.170 0.000 0.000 0.299 2 I C -0.032 176.091 176.117 0.010 0.000 1.221 2 I CA 0.183 61.486 61.300 0.004 0.000 1.424 2 I CB 0.276 38.271 38.000 -0.008 0.000 1.358 2 I HN 0.247 nan 8.210 nan 0.000 0.551 3 V N 8.337 128.263 119.914 0.020 0.000 2.465 3 V HA 0.297 4.417 4.120 0.000 0.000 0.279 3 V C 0.246 176.362 176.094 0.036 0.000 1.045 3 V CA -0.523 61.796 62.300 0.031 0.000 0.938 3 V CB 1.458 33.302 31.823 0.035 0.000 0.986 3 V HN 0.435 nan 8.190 nan 0.000 0.467 4 L N 4.393 125.641 121.223 0.042 0.000 2.298 4 L HA 0.453 4.794 4.340 0.000 0.000 0.284 4 L C 0.044 176.955 176.870 0.069 0.000 1.013 4 L CA -0.173 54.694 54.840 0.045 0.000 0.824 4 L CB 1.735 43.800 42.059 0.010 0.000 1.221 4 L HN 0.593 nan 8.230 nan 0.000 0.418 5 T N 2.974 117.573 114.554 0.075 0.000 2.743 5 T HA 0.311 4.661 4.350 0.000 0.000 0.292 5 T C -0.200 174.563 174.700 0.105 0.000 0.972 5 T CA -0.442 61.709 62.100 0.085 0.000 0.967 5 T CB 0.909 69.820 68.868 0.072 0.000 0.926 5 T HN 0.463 nan 8.240 nan 0.000 0.459 6 Q N 2.238 122.110 119.800 0.120 0.000 2.290 6 Q HA 0.580 4.920 4.340 0.000 0.000 0.259 6 Q C -0.214 175.864 176.000 0.131 0.000 0.941 6 Q CA -0.727 55.169 55.803 0.154 0.000 0.912 6 Q CB 1.530 30.376 28.738 0.180 0.000 1.244 6 Q HN 0.764 nan 8.270 nan 0.000 0.441 7 S N 1.692 117.472 115.700 0.133 0.000 2.568 7 S HA 0.762 5.232 4.470 0.000 0.000 0.293 7 S C -2.746 171.909 174.600 0.090 0.000 1.089 7 S CA -1.707 56.551 58.200 0.097 0.000 0.945 7 S CB 1.860 65.106 63.200 0.076 0.000 1.077 7 S HN 0.227 nan 8.310 nan 0.000 0.485 8 P HA 0.319 nan 4.420 nan 0.000 0.274 8 P C 1.114 178.454 177.300 0.067 0.000 1.256 8 P CA -0.368 62.766 63.100 0.057 0.000 0.795 8 P CB 0.144 31.869 31.700 0.042 0.000 1.038 9 G N -0.256 108.580 108.800 0.061 0.000 2.434 9 G HA2 -0.030 3.930 3.960 0.000 0.000 0.214 9 G HA3 -0.030 3.930 3.960 0.000 0.000 0.214 9 G C -0.047 174.889 174.900 0.059 0.000 1.202 9 G CA 0.960 46.097 45.100 0.062 0.000 0.788 9 G HN 0.538 nan 8.290 nan 0.000 0.539 10 T N -0.532 114.055 114.554 0.055 0.000 2.900 10 T HA 0.615 4.966 4.350 0.000 0.000 0.295 10 T C -1.169 173.565 174.700 0.057 0.000 1.044 10 T CA -0.458 61.678 62.100 0.059 0.000 0.995 10 T CB 2.323 71.224 68.868 0.055 0.000 1.072 10 T HN 0.357 nan 8.240 nan 0.000 0.473 11 Q N 1.436 121.277 119.800 0.068 0.000 2.378 11 Q HA 0.496 4.836 4.340 0.000 0.000 0.262 11 Q C -1.671 174.382 176.000 0.088 0.000 0.978 11 Q CA -0.752 55.087 55.803 0.061 0.000 0.918 11 Q CB 1.732 30.496 28.738 0.042 0.000 1.415 11 Q HN 0.737 nan 8.270 nan 0.000 0.409 12 S N 4.498 120.248 115.700 0.084 0.000 2.475 12 S HA 0.848 5.318 4.470 0.000 0.000 0.298 12 S C -0.481 174.191 174.600 0.119 0.000 1.119 12 S CA -0.468 57.803 58.200 0.118 0.000 1.085 12 S CB 1.072 64.320 63.200 0.080 0.000 1.028 12 S HN 0.597 nan 8.310 nan 0.000 0.489 13 L N 1.405 122.750 121.223 0.203 0.000 2.397 13 L HA 0.620 4.960 4.340 0.000 0.000 0.251 13 L C -0.281 176.748 176.870 0.265 0.000 1.064 13 L CA -0.953 53.988 54.840 0.168 0.000 0.859 13 L CB 2.338 44.449 42.059 0.086 0.000 1.468 13 L HN 0.647 nan 8.230 nan 0.000 0.411 14 S N 0.231 116.042 115.700 0.185 0.000 2.549 14 S HA 0.501 4.971 4.470 0.000 0.000 0.297 14 S C -2.565 172.173 174.600 0.230 0.000 1.115 14 S CA -1.157 57.159 58.200 0.194 0.000 1.059 14 S CB 1.702 64.955 63.200 0.088 0.000 1.046 14 S HN 0.260 nan 8.310 nan 0.000 0.506 15 P HA 0.093 nan 4.420 nan 0.000 0.263 15 P C 0.982 178.331 177.300 0.082 0.000 1.168 15 P CA 1.317 64.546 63.100 0.215 0.000 0.759 15 P CB 0.106 31.917 31.700 0.186 0.000 0.782 16 G N 1.606 110.420 108.800 0.023 0.000 2.241 16 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 16 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 16 G C 0.210 175.089 174.900 -0.035 0.000 0.998 16 G CA -0.186 44.906 45.100 -0.013 0.000 0.621 16 G HN 0.550 nan 8.290 nan 0.000 0.519 17 E N 0.293 120.477 120.200 -0.027 0.000 2.369 17 E HA 0.458 4.808 4.350 0.000 0.000 0.255 17 E C 0.587 177.132 176.600 -0.091 0.000 1.172 17 E CA -0.680 55.694 56.400 -0.044 0.000 0.932 17 E CB 0.677 30.367 29.700 -0.018 0.000 1.040 17 E HN 0.339 nan 8.360 nan 0.000 0.454 18 R N 0.610 121.054 120.500 -0.092 0.000 2.297 18 R HA 0.450 4.790 4.340 0.000 0.000 0.308 18 R C -1.377 174.842 176.300 -0.134 0.000 1.029 18 R CA -0.281 55.744 56.100 -0.124 0.000 0.929 18 R CB 0.909 31.148 30.300 -0.102 0.000 1.046 18 R HN 0.463 nan 8.270 nan 0.000 0.461 19 A N 2.992 125.700 122.820 -0.186 0.000 2.318 19 A HA 0.374 4.694 4.320 0.000 0.000 0.324 19 A C -0.599 176.859 177.584 -0.210 0.000 1.170 19 A CA -0.542 51.377 52.037 -0.197 0.000 0.810 19 A CB 1.652 20.496 19.000 -0.261 0.000 1.198 19 A HN 0.695 nan 8.150 nan 0.000 0.484 20 T N 3.220 117.675 114.554 -0.165 0.000 2.833 20 T HA 0.578 4.928 4.350 0.000 0.000 0.297 20 T C -1.030 173.585 174.700 -0.142 0.000 1.015 20 T CA -0.383 61.621 62.100 -0.161 0.000 0.963 20 T CB -0.319 68.485 68.868 -0.106 0.000 0.955 20 T HN 0.355 nan 8.240 nan 0.000 0.449 21 L N 3.833 124.933 121.223 -0.205 0.000 2.331 21 L HA 0.708 5.048 4.340 0.000 0.000 0.275 21 L C 0.428 177.312 176.870 0.023 0.000 1.022 21 L CA -0.294 54.470 54.840 -0.127 0.000 0.812 21 L CB 2.111 44.016 42.059 -0.257 0.000 1.257 21 L HN 0.649 nan 8.230 nan 0.000 0.435 22 S N 0.104 115.912 115.700 0.181 0.000 2.568 22 S HA 0.683 5.153 4.470 0.000 0.000 0.302 22 S C -1.169 173.682 174.600 0.418 0.000 1.082 22 S CA -0.604 57.765 58.200 0.282 0.000 1.009 22 S CB 1.810 65.105 63.200 0.158 0.000 1.069 22 S HN 0.720 nan 8.310 nan 0.000 0.500 23 c N 2.378 121.222 118.600 0.407 0.000 2.505 23 c HA 0.818 5.388 4.570 0.000 0.000 0.342 23 c C 0.003 174.234 174.090 0.236 0.000 1.121 23 c CA -0.275 56.204 56.329 0.251 0.000 1.306 23 c CB -0.360 42.153 42.510 0.005 0.000 1.897 23 c HN 1.070 nan 8.230 nan 0.000 0.446 24 R N 3.354 123.949 120.500 0.159 0.000 2.460 24 R HA 0.918 5.258 4.340 0.000 0.000 0.303 24 R C -0.113 176.257 176.300 0.117 0.000 0.968 24 R CA 0.195 56.374 56.100 0.132 0.000 0.889 24 R CB 1.267 31.618 30.300 0.085 0.000 1.123 24 R HN 1.942 nan 8.270 nan 0.000 0.455 25 A N 1.175 124.072 122.820 0.128 0.000 2.304 25 A HA 0.505 4.826 4.320 0.000 0.000 0.323 25 A C 1.279 178.901 177.584 0.063 0.000 1.195 25 A CA 0.079 52.176 52.037 0.101 0.000 0.826 25 A CB 1.096 20.189 19.000 0.155 0.000 1.184 25 A HN 1.585 nan 8.150 nan 0.000 0.496 26 S N 1.301 117.027 115.700 0.045 0.000 2.500 26 S HA -0.062 4.408 4.470 0.000 0.000 0.239 26 S C 0.593 175.209 174.600 0.025 0.000 0.989 26 S CA 1.302 59.521 58.200 0.031 0.000 0.951 26 S CB -0.276 62.940 63.200 0.026 0.000 0.759 26 S HN 0.944 nan 8.310 nan 0.000 0.523 27 Q N -0.199 119.619 119.800 0.030 0.000 2.482 27 Q HA 0.460 4.800 4.340 0.000 0.000 0.286 27 Q C -1.383 174.638 176.000 0.035 0.000 1.007 27 Q CA -0.601 55.216 55.803 0.023 0.000 0.801 27 Q CB 1.527 30.274 28.738 0.015 0.000 1.455 27 Q HN 0.089 nan 8.270 nan 0.000 0.398 28 S N 1.118 116.834 115.700 0.026 0.000 2.544 28 S HA 0.148 4.618 4.470 0.000 0.000 0.290 28 S C -0.326 174.302 174.600 0.046 0.000 1.276 28 S CA -0.258 57.964 58.200 0.037 0.000 1.075 28 S CB 0.103 63.313 63.200 0.016 0.000 0.849 28 S HN 0.375 nan 8.310 nan 0.000 0.494 29 V N 5.450 125.423 119.914 0.098 0.000 2.488 29 V HA 0.334 4.454 4.120 0.000 0.000 0.277 29 V C 1.291 177.389 176.094 0.007 0.000 1.046 29 V CA -0.370 61.958 62.300 0.047 0.000 0.986 29 V CB 0.854 32.715 31.823 0.064 0.000 0.989 29 V HN 0.973 nan 8.190 nan 0.000 0.475 30 G N 3.537 112.306 108.800 -0.051 0.000 2.340 30 G HA2 0.157 4.117 3.960 0.000 0.000 0.245 30 G HA3 0.157 4.117 3.960 0.000 0.000 0.245 30 G C 0.638 175.490 174.900 -0.079 0.000 1.294 30 G CA 0.095 45.161 45.100 -0.056 0.000 0.896 30 G HN 1.034 nan 8.290 nan 0.000 0.522 31 N N 1.196 119.871 118.700 -0.041 0.000 2.686 31 N HA -0.259 4.481 4.740 0.000 0.000 0.249 31 N C 0.881 176.359 175.510 -0.054 0.000 1.082 31 N CA 1.237 54.264 53.050 -0.037 0.000 0.725 31 N CB -1.029 37.433 38.487 -0.041 0.000 1.009 31 N HN 0.731 nan 8.380 nan 0.000 0.545 32 N N -2.060 116.625 118.700 -0.026 0.000 2.708 32 N HA -0.207 4.533 4.740 0.000 0.000 0.251 32 N C -1.137 174.251 175.510 -0.203 0.000 1.123 32 N CA 1.119 54.165 53.050 -0.006 0.000 0.739 32 N CB -0.627 37.897 38.487 0.061 0.000 1.113 32 N HN 0.464 nan 8.380 nan 0.000 0.561 33 K N 0.707 120.877 120.400 -0.383 0.000 2.083 33 K HA 0.200 4.520 4.320 0.000 0.000 0.246 33 K C 0.224 176.261 176.600 -0.939 0.000 1.160 33 K CA 0.019 55.786 56.287 -0.866 0.000 1.060 33 K CB -0.185 31.630 32.500 -1.142 0.000 1.417 33 K HN 0.374 nan 8.250 nan 0.000 0.329 34 L N 0.823 121.703 121.223 -0.571 0.000 2.406 34 L HA 0.532 4.872 4.340 0.000 0.000 0.272 34 L C -1.057 175.694 176.870 -0.198 0.000 0.980 34 L CA -0.391 54.141 54.840 -0.514 0.000 0.831 34 L CB 1.653 43.045 42.059 -1.112 0.000 1.253 34 L HN 0.441 nan 8.230 nan 0.000 0.406 35 A N 3.865 126.656 122.820 -0.048 0.000 2.330 35 A HA 0.808 5.129 4.320 0.000 0.000 0.329 35 A C -1.934 175.490 177.584 -0.268 0.000 1.135 35 A CA -0.473 51.525 52.037 -0.065 0.000 0.817 35 A CB 0.821 19.769 19.000 -0.085 0.000 1.269 35 A HN 0.766 nan 8.150 nan 0.000 0.469 36 W N -0.313 120.867 121.300 -0.200 0.000 2.736 36 W HA 0.659 5.319 4.660 0.001 0.000 0.335 36 W C -1.292 175.083 176.519 -0.240 0.000 1.059 36 W CA 0.098 57.405 57.345 -0.063 0.000 1.226 36 W CB 1.683 31.154 29.460 0.018 0.000 1.416 36 W HN 0.613 nan 8.180 nan 0.000 0.505 37 Y N 0.921 121.488 120.300 0.445 0.000 2.536 37 Y HA 0.377 4.927 4.550 0.000 0.000 0.347 37 Y C -0.134 175.894 175.900 0.213 0.000 1.000 37 Y CA -1.433 56.833 58.100 0.276 0.000 1.051 37 Y CB 2.076 40.688 38.460 0.254 0.000 1.259 37 Y HN 0.304 nan 8.280 nan 0.000 0.468 38 Q N 2.510 122.400 119.800 0.150 0.000 2.312 38 Q HA 0.414 4.754 4.340 0.000 0.000 0.263 38 Q C -1.506 174.433 176.000 -0.101 0.000 0.995 38 Q CA -0.830 54.834 55.803 -0.231 0.000 0.853 38 Q CB 1.857 30.392 28.738 -0.338 0.000 1.300 38 Q HN 0.807 nan 8.270 nan 0.000 0.448 39 Q N 3.774 123.479 119.800 -0.159 0.000 2.310 39 Q HA 0.407 4.747 4.340 0.000 0.000 0.270 39 Q C -1.242 174.711 176.000 -0.078 0.000 1.025 39 Q CA -0.570 55.208 55.803 -0.040 0.000 0.772 39 Q CB 1.547 30.341 28.738 0.092 0.000 1.253 39 Q HN 0.655 nan 8.270 nan 0.000 0.450 40 R N 3.117 123.593 120.500 -0.040 0.000 2.596 40 R HA 0.466 4.806 4.340 0.000 0.000 0.267 40 R C -2.350 173.954 176.300 0.006 0.000 1.026 40 R CA -1.949 54.143 56.100 -0.012 0.000 1.087 40 R CB 0.462 30.766 30.300 0.007 0.000 1.132 40 R HN 0.472 nan 8.270 nan 0.000 0.531 41 P HA -0.059 nan 4.420 nan 0.000 0.260 41 P C 0.133 177.439 177.300 0.010 0.000 1.172 41 P CA 1.029 64.140 63.100 0.018 0.000 0.760 41 P CB 0.317 32.031 31.700 0.023 0.000 0.773 42 G N 1.989 110.792 108.800 0.005 0.000 2.273 42 G HA2 -0.257 3.703 3.960 0.000 0.000 0.280 42 G HA3 -0.257 3.703 3.960 0.000 0.000 0.280 42 G C -0.224 174.673 174.900 -0.005 0.000 1.047 42 G CA -0.134 44.965 45.100 -0.002 0.000 0.869 42 G HN 0.606 nan 8.290 nan 0.000 0.502 43 Q N -1.296 118.500 119.800 -0.007 0.000 2.456 43 Q HA 0.701 5.042 4.340 0.000 0.000 0.284 43 Q C 0.105 176.092 176.000 -0.022 0.000 1.061 43 Q CA -0.554 55.243 55.803 -0.011 0.000 0.799 43 Q CB 2.014 30.750 28.738 -0.003 0.000 1.445 43 Q HN 0.860 nan 8.270 nan 0.000 0.411 44 A N 2.069 124.872 122.820 -0.027 0.000 2.462 44 A HA 0.439 4.759 4.320 0.000 0.000 0.243 44 A C -2.186 175.382 177.584 -0.027 0.000 1.076 44 A CA -0.738 51.273 52.037 -0.043 0.000 0.773 44 A CB -0.538 18.438 19.000 -0.040 0.000 1.010 44 A HN 0.340 nan 8.150 nan 0.000 0.493 45 P HA 0.184 nan 4.420 nan 0.000 0.270 45 P C -0.295 177.051 177.300 0.076 0.000 1.221 45 P CA 0.035 63.143 63.100 0.014 0.000 0.788 45 P CB 0.382 32.040 31.700 -0.070 0.000 0.904 46 R N 1.149 121.739 120.500 0.151 0.000 2.574 46 R HA 0.428 4.768 4.340 0.000 0.000 0.288 46 R C -1.203 175.210 176.300 0.189 0.000 1.004 46 R CA -1.078 55.102 56.100 0.134 0.000 0.895 46 R CB 0.880 31.199 30.300 0.031 0.000 1.191 46 R HN 0.311 nan 8.270 nan 0.000 0.444 47 L N 5.400 126.716 121.223 0.155 0.000 2.410 47 L HA 0.166 4.506 4.340 0.000 0.000 0.273 47 L C -0.201 176.620 176.870 -0.082 0.000 1.144 47 L CA 0.681 55.500 54.840 -0.035 0.000 0.863 47 L CB 0.767 42.808 42.059 -0.030 0.000 1.140 47 L HN 0.836 nan 8.230 nan 0.000 0.463 48 L N 5.042 126.189 121.223 -0.128 0.000 2.519 48 L HA 0.333 4.673 4.340 0.000 0.000 0.194 48 L C -0.093 176.769 176.870 -0.015 0.000 1.072 48 L CA -0.028 54.731 54.840 -0.136 0.000 0.845 48 L CB 0.179 42.100 42.059 -0.230 0.000 1.138 48 L HN 0.424 nan 8.230 nan 0.000 0.487 49 I N -0.409 120.186 120.570 0.041 0.000 2.647 49 I HA 0.319 4.489 4.170 0.000 0.000 0.295 49 I C -1.117 175.085 176.117 0.140 0.000 1.078 49 I CA -0.662 60.699 61.300 0.101 0.000 1.048 49 I CB 1.863 39.988 38.000 0.209 0.000 1.239 49 I HN 0.039 nan 8.210 nan 0.000 0.421 50 Y N 0.765 121.087 120.300 0.036 0.000 2.609 50 Y HA 0.727 5.277 4.550 0.000 0.000 0.342 50 Y C 0.745 176.702 175.900 0.095 0.000 1.058 50 Y CA -1.053 57.086 58.100 0.065 0.000 1.055 50 Y CB 1.393 39.876 38.460 0.037 0.000 1.292 50 Y HN 0.774 nan 8.280 nan 0.000 0.476 51 G N 0.720 109.650 108.800 0.217 0.000 2.283 51 G HA2 0.032 3.992 3.960 0.000 0.000 0.280 51 G HA3 0.032 3.992 3.960 0.000 0.000 0.280 51 G C 0.958 175.841 174.900 -0.029 0.000 1.029 51 G CA 1.590 46.714 45.100 0.040 0.000 0.840 51 G HN 2.375 nan 8.290 nan 0.000 0.505 52 A N -2.774 120.041 122.820 -0.008 0.000 3.261 52 A HA -0.122 4.198 4.320 0.000 0.000 0.240 52 A C 2.261 179.920 177.584 0.125 0.000 0.644 52 A CA 3.107 55.193 52.037 0.081 0.000 1.228 52 A CB -1.784 17.323 19.000 0.178 0.000 1.281 52 A HN 2.431 nan 8.150 nan 0.000 0.685 53 S N -2.247 113.457 115.700 0.007 0.000 2.744 53 S HA 0.521 4.991 4.470 0.000 0.000 0.265 53 S C 0.329 174.857 174.600 -0.119 0.000 1.065 53 S CA 0.947 59.138 58.200 -0.015 0.000 1.191 53 S CB 0.118 63.319 63.200 0.002 0.000 1.150 53 S HN 1.040 nan 8.310 nan 0.000 0.646 54 S N 2.327 117.845 115.700 -0.304 0.000 2.545 54 S HA 0.521 4.991 4.470 0.000 0.000 0.275 54 S C -0.252 174.101 174.600 -0.412 0.000 1.299 54 S CA -0.560 57.351 58.200 -0.483 0.000 1.048 54 S CB 1.027 63.637 63.200 -0.983 0.000 0.938 54 S HN 0.504 nan 8.310 nan 0.000 0.496 55 R N 2.703 123.108 120.500 -0.159 0.000 2.437 55 R HA 0.445 4.786 4.340 0.000 0.000 0.310 55 R C -2.893 173.480 176.300 0.121 0.000 0.955 55 R CA -1.954 54.150 56.100 0.007 0.000 0.851 55 R CB 0.718 31.037 30.300 0.031 0.000 1.161 55 R HN 0.322 nan 8.270 nan 0.000 0.446 56 P HA 0.094 nan 4.420 nan 0.000 0.271 56 P C -0.826 176.537 177.300 0.104 0.000 1.216 56 P CA -0.146 63.068 63.100 0.189 0.000 0.771 56 P CB 1.108 32.892 31.700 0.140 0.000 0.864 57 S N 1.570 117.321 115.700 0.086 0.000 2.558 57 S HA 0.336 4.806 4.470 0.000 0.000 0.288 57 S C 1.570 176.202 174.600 0.053 0.000 1.318 57 S CA 1.013 59.250 58.200 0.062 0.000 1.056 57 S CB -0.096 63.134 63.200 0.051 0.000 0.853 57 S HN 0.921 nan 8.310 nan 0.000 0.505 58 G N 1.031 109.862 108.800 0.051 0.000 2.254 58 G HA2 -0.231 3.729 3.960 0.000 0.000 0.225 58 G HA3 -0.231 3.729 3.960 0.000 0.000 0.225 58 G C -0.003 174.931 174.900 0.057 0.000 1.003 58 G CA -0.107 45.022 45.100 0.047 0.000 0.622 58 G HN 0.761 nan 8.290 nan 0.000 0.507 59 V N 2.301 122.254 119.914 0.065 0.000 2.407 59 V HA 0.727 4.847 4.120 0.000 0.000 0.278 59 V C 1.110 177.290 176.094 0.144 0.000 1.037 59 V CA -0.333 62.017 62.300 0.084 0.000 0.900 59 V CB 1.074 32.921 31.823 0.041 0.000 0.983 59 V HN 1.170 nan 8.190 nan 0.000 0.459 60 A N 3.612 126.565 122.820 0.222 0.000 2.507 60 A HA 0.158 4.478 4.320 0.000 0.000 0.235 60 A C 1.103 178.799 177.584 0.186 0.000 1.070 60 A CA 0.119 52.271 52.037 0.193 0.000 0.768 60 A CB 0.046 19.161 19.000 0.192 0.000 1.011 60 A HN 0.973 nan 8.150 nan 0.000 0.502 61 D N 0.964 121.413 120.400 0.082 0.000 2.363 61 D HA -0.144 4.497 4.640 0.000 0.000 0.220 61 D C 1.484 177.777 176.300 -0.011 0.000 0.994 61 D CA 0.848 54.875 54.000 0.046 0.000 0.890 61 D CB -0.357 40.454 40.800 0.019 0.000 0.906 61 D HN 0.788 nan 8.370 nan 0.000 0.530 62 R N 0.091 120.543 120.500 -0.081 0.000 2.148 62 R HA -0.016 4.324 4.340 0.000 0.000 0.227 62 R C 0.189 176.293 176.300 -0.327 0.000 1.103 62 R CA 0.338 56.294 56.100 -0.239 0.000 0.983 62 R CB -0.755 29.329 30.300 -0.361 0.000 0.874 62 R HN 0.039 nan 8.270 nan 0.000 0.451 63 F N 2.383 122.296 119.950 -0.062 0.000 2.445 63 F HA 0.223 4.750 4.527 0.000 0.000 0.359 63 F C 0.438 176.183 175.800 -0.092 0.000 1.101 63 F CA -0.280 57.666 58.000 -0.090 0.000 1.177 63 F CB 1.403 40.374 39.000 -0.050 0.000 1.110 63 F HN 0.089 nan 8.300 nan 0.000 0.522 64 S N 2.183 117.900 115.700 0.029 0.000 2.540 64 S HA 0.890 5.360 4.470 0.000 0.000 0.275 64 S C -0.658 173.901 174.600 -0.068 0.000 1.123 64 S CA -0.755 57.438 58.200 -0.012 0.000 0.907 64 S CB 1.747 64.928 63.200 -0.033 0.000 1.081 64 S HN 0.871 nan 8.310 nan 0.000 0.476 65 G N 0.730 109.512 108.800 -0.029 0.000 2.481 65 G HA2 0.765 4.725 3.960 0.000 0.000 0.315 65 G HA3 0.765 4.725 3.960 0.000 0.000 0.315 65 G C -0.579 174.367 174.900 0.076 0.000 1.231 65 G CA -0.416 44.685 45.100 0.001 0.000 0.968 65 G HN 1.635 nan 8.290 nan 0.000 0.482 66 S N -0.780 115.006 115.700 0.144 0.000 2.688 66 S HA 0.950 5.420 4.470 0.000 0.000 0.275 66 S C 0.005 174.739 174.600 0.224 0.000 1.175 66 S CA 0.204 58.487 58.200 0.139 0.000 0.818 66 S CB 1.526 64.758 63.200 0.055 0.000 1.157 66 S HN 2.678 nan 8.310 nan 0.000 0.482 67 G N -0.083 108.785 108.800 0.113 0.000 2.541 67 G HA2 0.449 4.409 3.960 0.000 0.000 0.686 67 G HA3 0.449 4.409 3.960 0.000 0.000 0.686 67 G C -0.498 174.337 174.900 -0.108 0.000 1.286 67 G CA 0.136 45.208 45.100 -0.046 0.000 0.894 67 G HN 2.442 nan 8.290 nan 0.000 0.575 68 S N -1.409 113.989 115.700 -0.502 0.000 2.595 68 S HA 0.929 5.399 4.470 0.000 0.000 0.270 68 S C 1.163 175.457 174.600 -0.511 0.000 1.145 68 S CA 0.690 58.695 58.200 -0.326 0.000 0.825 68 S CB 1.272 64.424 63.200 -0.080 0.000 1.107 68 S HN 3.086 nan 8.310 nan 0.000 0.461 69 G N 1.605 110.304 108.800 -0.167 0.000 3.879 69 G HA2 -0.381 3.580 3.960 0.000 0.000 0.318 69 G HA3 -0.381 3.580 3.960 0.000 0.000 0.318 69 G C 0.949 175.797 174.900 -0.088 0.000 1.344 69 G CA 1.814 46.855 45.100 -0.098 0.000 1.024 69 G HN 2.239 nan 8.290 nan 0.000 0.681 70 T N -2.944 111.468 114.554 -0.238 0.000 2.966 70 T HA 0.565 4.915 4.350 0.000 0.000 0.254 70 T C 0.765 175.345 174.700 -0.200 0.000 0.961 70 T CA 1.563 63.607 62.100 -0.092 0.000 0.915 70 T CB 0.226 69.075 68.868 -0.032 0.000 1.186 70 T HN 1.735 nan 8.240 nan 0.000 0.505 71 D N 0.893 121.023 120.400 -0.451 0.000 2.329 71 D HA 0.629 5.269 4.640 0.000 0.000 0.232 71 D C -0.920 175.055 176.300 -0.542 0.000 1.088 71 D CA -0.643 53.173 54.000 -0.306 0.000 0.835 71 D CB 0.317 41.011 40.800 -0.177 0.000 1.078 71 D HN 0.362 nan 8.370 nan 0.000 0.495 72 F N 0.192 120.211 119.950 0.115 0.000 2.579 72 F HA 0.782 5.309 4.527 0.000 0.000 0.324 72 F C 0.554 176.544 175.800 0.318 0.000 1.058 72 F CA -0.711 57.410 58.000 0.203 0.000 0.944 72 F CB 3.108 42.228 39.000 0.199 0.000 1.245 72 F HN 0.279 nan 8.300 nan 0.000 0.477 73 T N 2.467 117.334 114.554 0.522 0.000 2.993 73 T HA 0.466 4.816 4.350 0.000 0.000 0.312 73 T C -1.871 172.782 174.700 -0.077 0.000 1.115 73 T CA -0.452 61.790 62.100 0.237 0.000 1.027 73 T CB 1.820 70.733 68.868 0.076 0.000 1.116 73 T HN 0.409 nan 8.240 nan 0.000 0.464 74 L N 3.259 124.100 121.223 -0.637 0.000 2.305 74 L HA 0.688 5.029 4.340 0.000 0.000 0.284 74 L C -0.413 176.143 176.870 -0.523 0.000 1.013 74 L CA 0.135 54.393 54.840 -0.971 0.000 0.819 74 L CB 1.312 42.214 42.059 -1.928 0.000 1.227 74 L HN 0.654 nan 8.230 nan 0.000 0.417 75 T N 6.687 121.039 114.554 -0.337 0.000 2.779 75 T HA 0.593 4.943 4.350 0.000 0.000 0.280 75 T C -0.111 174.437 174.700 -0.253 0.000 0.987 75 T CA -0.076 61.875 62.100 -0.248 0.000 0.966 75 T CB 0.654 69.423 68.868 -0.165 0.000 0.933 75 T HN 0.413 nan 8.240 nan 0.000 0.442 76 I N 3.066 123.454 120.570 -0.302 0.000 2.390 76 I HA 0.201 4.371 4.170 0.000 0.000 0.283 76 I C 1.438 177.370 176.117 -0.308 0.000 1.016 76 I CA -0.595 60.469 61.300 -0.394 0.000 1.151 76 I CB 1.674 39.391 38.000 -0.471 0.000 1.293 76 I HN 0.718 nan 8.210 nan 0.000 0.458 77 S N 5.418 120.953 115.700 -0.275 0.000 2.436 77 S HA 0.147 4.618 4.470 0.000 0.000 0.228 77 S C 0.944 175.439 174.600 -0.176 0.000 1.014 77 S CA 0.364 58.450 58.200 -0.190 0.000 0.950 77 S CB 0.153 63.262 63.200 -0.152 0.000 0.784 77 S HN 0.634 nan 8.310 nan 0.000 0.504 78 R N 0.276 120.646 120.500 -0.217 0.000 2.512 78 R HA 0.427 4.767 4.340 0.000 0.000 0.291 78 R C -1.732 174.445 176.300 -0.205 0.000 1.097 78 R CA -0.401 55.597 56.100 -0.169 0.000 0.940 78 R CB 1.575 31.801 30.300 -0.123 0.000 1.198 78 R HN 0.255 nan 8.270 nan 0.000 0.429 79 L N 3.970 125.086 121.223 -0.179 0.000 2.313 79 L HA 0.190 4.530 4.340 0.000 0.000 0.282 79 L C 0.516 177.333 176.870 -0.088 0.000 1.092 79 L CA 0.026 54.737 54.840 -0.214 0.000 0.831 79 L CB 0.583 42.456 42.059 -0.310 0.000 1.159 79 L HN 0.352 nan 8.230 nan 0.000 0.442 80 E N 4.617 124.778 120.200 -0.065 0.000 2.250 80 E HA 0.241 4.591 4.350 0.000 0.000 0.265 80 E C -1.767 174.926 176.600 0.155 0.000 1.033 80 E CA -1.969 54.457 56.400 0.044 0.000 0.888 80 E CB 0.714 30.436 29.700 0.036 0.000 1.151 80 E HN 0.278 nan 8.360 nan 0.000 0.412 81 P HA -0.219 nan 4.420 nan 0.000 0.217 81 P C 1.050 178.557 177.300 0.346 0.000 1.148 81 P CA 1.497 64.794 63.100 0.328 0.000 0.834 81 P CB 0.250 32.047 31.700 0.162 0.000 0.783 82 E N -0.857 119.467 120.200 0.207 0.000 2.358 82 E HA -0.135 4.215 4.350 0.000 0.000 0.195 82 E C 0.847 177.555 176.600 0.181 0.000 1.010 82 E CA 0.924 57.428 56.400 0.175 0.000 0.856 82 E CB -0.994 28.782 29.700 0.127 0.000 0.795 82 E HN 0.267 nan 8.360 nan 0.000 0.504 83 D N 0.580 121.067 120.400 0.145 0.000 2.371 83 D HA -0.006 4.635 4.640 0.000 0.000 0.221 83 D C -0.281 176.049 176.300 0.050 0.000 0.986 83 D CA 0.258 54.334 54.000 0.126 0.000 0.899 83 D CB -0.384 40.416 40.800 0.000 0.000 0.902 83 D HN 0.142 nan 8.370 nan 0.000 0.530 84 F N 1.005 121.040 119.950 0.142 0.000 2.468 84 F HA 0.384 4.912 4.527 0.000 0.000 0.356 84 F C 0.917 176.764 175.800 0.077 0.000 1.167 84 F CA -0.206 57.865 58.000 0.119 0.000 1.135 84 F CB 0.316 39.360 39.000 0.073 0.000 1.197 84 F HN -0.170 nan 8.300 nan 0.000 0.569 85 A N 1.818 124.747 122.820 0.182 0.000 2.467 85 A HA 0.742 5.062 4.320 0.000 0.000 0.301 85 A C -1.568 175.985 177.584 -0.052 0.000 1.126 85 A CA -0.827 51.214 52.037 0.007 0.000 0.632 85 A CB 0.543 19.456 19.000 -0.145 0.000 1.331 85 A HN 0.151 nan 8.150 nan 0.000 0.482 86 V N 0.361 120.177 119.914 -0.164 0.000 2.481 86 V HA 0.527 4.647 4.120 0.000 0.000 0.286 86 V C -1.186 174.684 176.094 -0.374 0.000 1.042 86 V CA -0.106 62.081 62.300 -0.189 0.000 0.928 86 V CB 0.833 32.535 31.823 -0.201 0.000 0.986 86 V HN 0.646 nan 8.190 nan 0.000 0.462 87 Y N 3.235 123.421 120.300 -0.189 0.000 2.341 87 Y HA 0.622 5.172 4.550 0.000 0.000 0.338 87 Y C -0.504 175.348 175.900 -0.081 0.000 0.965 87 Y CA -0.628 57.468 58.100 -0.006 0.000 1.108 87 Y CB 1.567 40.111 38.460 0.141 0.000 1.180 87 Y HN 0.526 nan 8.280 nan 0.000 0.458 88 Y N 1.971 122.554 120.300 0.472 0.000 2.409 88 Y HA 0.555 5.105 4.550 0.000 0.000 0.339 88 Y C 0.258 176.373 175.900 0.357 0.000 1.033 88 Y CA -1.159 57.173 58.100 0.386 0.000 1.094 88 Y CB 1.389 40.032 38.460 0.306 0.000 1.210 88 Y HN 0.736 nan 8.280 nan 0.000 0.456 89 c N 1.776 120.471 118.600 0.157 0.000 2.399 89 c HA 0.805 5.375 4.570 0.000 0.000 0.348 89 c C -0.690 173.344 174.090 -0.094 0.000 1.183 89 c CA -0.625 55.475 56.329 -0.381 0.000 2.023 89 c CB 1.282 43.138 42.510 -1.090 0.000 2.361 89 c HN 0.916 nan 8.230 nan 0.000 0.521 90 Q N 1.602 121.257 119.800 -0.241 0.000 2.268 90 Q HA 0.466 4.806 4.340 0.000 0.000 0.266 90 Q C -1.505 174.353 176.000 -0.236 0.000 1.006 90 Q CA -0.096 55.497 55.803 -0.349 0.000 0.824 90 Q CB 1.998 30.459 28.738 -0.461 0.000 1.306 90 Q HN 0.938 nan 8.270 nan 0.000 0.424 91 Q N 2.456 122.109 119.800 -0.244 0.000 2.271 91 Q HA 0.369 4.709 4.340 0.000 0.000 0.258 91 Q C -1.216 174.743 176.000 -0.068 0.000 0.936 91 Q CA -0.302 55.381 55.803 -0.200 0.000 0.909 91 Q CB 0.677 29.292 28.738 -0.204 0.000 1.253 91 Q HN 0.667 nan 8.270 nan 0.000 0.440 92 Y N -0.464 119.727 120.300 -0.181 0.000 2.658 92 Y HA 0.647 5.197 4.550 0.000 0.000 0.273 92 Y C 0.590 176.439 175.900 -0.084 0.000 0.992 92 Y CA -0.977 57.046 58.100 -0.129 0.000 1.105 92 Y CB 0.419 38.809 38.460 -0.116 0.000 1.188 92 Y HN 0.719 nan 8.280 nan 0.000 0.616 93 G N 0.892 109.556 108.800 -0.227 0.000 3.284 93 G HA2 0.306 4.266 3.960 0.000 0.000 0.236 93 G HA3 0.306 4.266 3.960 0.000 0.000 0.236 93 G C -0.073 174.778 174.900 -0.081 0.000 1.158 93 G CA 0.100 45.086 45.100 -0.190 0.000 0.774 93 G HN 0.536 nan 8.290 nan 0.000 0.545 94 Q N -2.501 117.272 119.800 -0.046 0.000 2.630 94 Q HA 0.435 4.775 4.340 0.000 0.000 0.295 94 Q C 0.187 176.185 176.000 -0.003 0.000 0.944 94 Q CA -0.614 55.177 55.803 -0.021 0.000 0.766 94 Q CB 0.693 29.417 28.738 -0.023 0.000 1.471 94 Q HN -0.114 nan 8.270 nan 0.000 0.416 95 S N -0.148 115.552 115.700 0.000 0.000 2.383 95 S HA -0.106 4.364 4.470 0.000 0.000 0.229 95 S C 0.767 175.369 174.600 0.004 0.000 1.030 95 S CA 1.085 59.288 58.200 0.006 0.000 1.002 95 S CB -0.227 62.975 63.200 0.004 0.000 0.829 95 S HN 0.483 nan 8.310 nan 0.000 0.467 96 L N 2.407 123.629 121.223 -0.002 0.000 2.302 96 L HA 0.415 4.755 4.340 0.000 0.000 0.285 96 L C 0.077 176.939 176.870 -0.013 0.000 1.090 96 L CA -0.088 54.750 54.840 -0.003 0.000 0.866 96 L CB 0.359 42.416 42.059 -0.002 0.000 1.244 96 L HN -0.076 nan 8.230 nan 0.000 0.435 97 S N 3.435 119.125 115.700 -0.017 0.000 2.565 97 S HA 0.737 5.207 4.470 0.000 0.000 0.274 97 S C 0.108 174.664 174.600 -0.074 0.000 1.309 97 S CA 0.125 58.292 58.200 -0.055 0.000 1.043 97 S CB 0.290 63.450 63.200 -0.066 0.000 0.939 97 S HN 0.867 nan 8.310 nan 0.000 0.504 98 T N 1.577 116.051 114.554 -0.133 0.000 2.883 98 T HA 0.721 5.071 4.350 0.000 0.000 0.296 98 T C -1.012 173.566 174.700 -0.204 0.000 1.117 98 T CA -0.679 61.377 62.100 -0.075 0.000 1.006 98 T CB 0.861 69.719 68.868 -0.016 0.000 1.191 98 T HN 0.412 nan 8.240 nan 0.000 0.508 99 F N 0.027 119.963 119.950 -0.023 0.000 2.538 99 F HA 0.691 5.218 4.527 0.000 0.000 0.325 99 F C 1.253 177.068 175.800 0.025 0.000 1.066 99 F CA -0.477 57.513 58.000 -0.015 0.000 0.946 99 F CB 1.941 40.892 39.000 -0.081 0.000 1.199 99 F HN 1.043 nan 8.300 nan 0.000 0.473 100 G N 0.753 109.715 108.800 0.270 0.000 2.667 100 G HA2 0.186 4.146 3.960 0.000 0.000 0.250 100 G HA3 0.186 4.146 3.960 0.000 0.000 0.250 100 G C 0.461 175.560 174.900 0.332 0.000 1.212 100 G CA -0.409 44.831 45.100 0.233 0.000 0.874 100 G HN 0.662 nan 8.290 nan 0.000 0.561 101 Q N -0.216 119.735 119.800 0.251 0.000 2.432 101 Q HA 0.235 4.575 4.340 0.000 0.000 0.205 101 Q C 0.794 176.977 176.000 0.305 0.000 0.945 101 Q CA 0.933 56.886 55.803 0.250 0.000 0.924 101 Q CB -0.010 28.819 28.738 0.152 0.000 1.016 101 Q HN 1.836 nan 8.270 nan 0.000 0.503 102 G N 0.662 109.587 108.800 0.208 0.000 3.067 102 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 102 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 102 G C -0.926 173.957 174.900 -0.028 0.000 1.119 102 G CA -0.275 44.734 45.100 -0.152 0.000 0.790 102 G HN 0.140 nan 8.290 nan 0.000 0.605 103 T N 2.416 116.974 114.554 0.006 0.000 2.795 103 T HA 0.566 4.916 4.350 0.000 0.000 0.282 103 T C 0.376 175.125 174.700 0.081 0.000 0.980 103 T CA -0.319 61.828 62.100 0.078 0.000 1.012 103 T CB 1.488 70.439 68.868 0.138 0.000 0.936 103 T HN 0.653 nan 8.240 nan 0.000 0.457 104 K N 3.197 123.644 120.400 0.078 0.000 2.293 104 K HA 0.517 4.838 4.320 0.000 0.000 0.267 104 K C -1.093 175.589 176.600 0.136 0.000 1.010 104 K CA -0.598 55.748 56.287 0.098 0.000 0.875 104 K CB 0.745 33.285 32.500 0.068 0.000 1.106 104 K HN 0.330 nan 8.250 nan 0.000 0.450 105 V N 5.926 125.958 119.914 0.197 0.000 2.334 105 V HA 0.167 4.287 4.120 0.000 0.000 0.267 105 V C -0.062 176.238 176.094 0.343 0.000 1.040 105 V CA -0.535 61.883 62.300 0.197 0.000 0.866 105 V CB 0.456 32.354 31.823 0.126 0.000 1.019 105 V HN 0.851 nan 8.190 nan 0.000 0.468 106 E N 3.904 124.302 120.200 0.330 0.000 2.264 106 E HA 0.706 5.056 4.350 0.000 0.000 0.260 106 E C -1.015 175.764 176.600 0.298 0.000 0.961 106 E CA -1.037 55.560 56.400 0.328 0.000 0.834 106 E CB 1.950 31.731 29.700 0.135 0.000 1.230 106 E HN 0.223 nan 8.360 nan 0.000 0.412 107 V N 1.550 121.396 119.914 -0.113 0.000 2.572 107 V HA 0.029 4.150 4.120 0.000 0.000 0.291 107 V C 0.554 176.613 176.094 -0.059 0.000 1.039 107 V CA -0.174 61.937 62.300 -0.315 0.000 1.055 107 V CB 0.657 32.151 31.823 -0.549 0.000 0.969 107 V HN 0.601 nan 8.190 nan 0.000 0.482 108 K N 4.577 124.986 120.400 0.015 0.000 2.379 108 K HA 0.270 4.590 4.320 0.000 0.000 0.284 108 K C -0.096 176.497 176.600 -0.012 0.000 1.044 108 K CA -0.357 55.945 56.287 0.025 0.000 0.974 108 K CB 0.334 32.865 32.500 0.051 0.000 0.962 108 K HN 0.502 nan 8.250 nan 0.000 0.474 109 L N 0.000 121.218 121.223 -0.009 0.000 2.949 109 L HA 0.000 4.340 4.340 0.000 0.000 0.249 109 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 109 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502