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 2yy9_1_B DATA FIRST_RESID 6 DATA SEQUENCE SGHSVRVLQE LNKQREKGQY CDATLDVGGL VFKAHWSVLA CCSHFFQRIY DATA SEQUENCE GDGTGGSVVL PAGFAEIFGL LLDFFYTGHL ALTSGNRDQV LLAAKELRVP DATA SEQUENCE EAVELCQSF 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.607 174.600 0.012 0.000 1.055 6 S CA 0.000 58.203 58.200 0.006 0.000 1.107 6 S CB 0.000 63.201 63.200 0.002 0.000 0.593 7 G N 0.223 109.032 108.800 0.016 0.000 2.359 7 G HA2 0.330 4.290 3.960 0.000 0.000 0.314 7 G HA3 0.330 4.290 3.960 0.000 0.000 0.314 7 G C -0.150 174.781 174.900 0.051 0.000 1.364 7 G CA 0.549 45.672 45.100 0.038 0.000 0.978 7 G HN 1.322 nan 8.290 nan 0.000 0.615 8 H N 0.124 119.186 119.070 -0.013 0.000 2.353 8 H HA -0.051 4.505 4.556 0.000 0.000 0.298 8 H C 2.646 177.962 175.328 -0.020 0.000 1.103 8 H CA 3.237 59.276 56.048 -0.016 0.000 1.293 8 H CB 0.087 29.838 29.762 -0.018 0.000 1.372 8 H HN 0.349 nan 8.280 nan 0.000 0.501 9 S N -0.875 114.811 115.700 -0.024 0.000 2.402 9 S HA -0.112 4.358 4.470 0.000 0.000 0.229 9 S C 2.359 176.893 174.600 -0.109 0.000 1.021 9 S CA 0.945 59.093 58.200 -0.088 0.000 0.974 9 S CB -0.220 62.973 63.200 -0.011 0.000 0.800 9 S HN 0.257 nan 8.310 nan 0.000 0.484 10 V N 2.160 122.032 119.914 -0.070 0.000 2.295 10 V HA -0.174 3.946 4.120 0.000 0.000 0.246 10 V C 2.455 178.505 176.094 -0.073 0.000 1.049 10 V CA 1.660 63.927 62.300 -0.054 0.000 1.024 10 V CB -0.552 31.255 31.823 -0.027 0.000 0.648 10 V HN 0.399 nan 8.190 nan 0.000 0.447 11 R N -0.473 119.967 120.500 -0.099 0.000 2.081 11 R HA -0.113 4.227 4.340 0.000 0.000 0.235 11 R C 2.216 178.435 176.300 -0.136 0.000 1.131 11 R CA 1.391 57.430 56.100 -0.102 0.000 0.960 11 R CB -0.599 29.643 30.300 -0.095 0.000 0.856 11 R HN 0.400 nan 8.270 nan 0.000 0.436 12 V N 1.331 121.102 119.914 -0.238 0.000 2.358 12 V HA -0.207 3.913 4.120 0.000 0.000 0.246 12 V C 2.147 178.178 176.094 -0.107 0.000 1.047 12 V CA 1.397 63.568 62.300 -0.214 0.000 1.035 12 V CB -0.376 31.257 31.823 -0.316 0.000 0.658 12 V HN 0.211 nan 8.190 nan 0.000 0.452 13 L N -0.175 120.996 121.223 -0.087 0.000 2.201 13 L HA -0.138 4.202 4.340 0.000 0.000 0.212 13 L C 2.402 179.302 176.870 0.050 0.000 1.105 13 L CA 1.758 56.586 54.840 -0.020 0.000 0.775 13 L CB -0.576 41.456 42.059 -0.046 0.000 0.913 13 L HN 0.361 nan 8.230 nan 0.000 0.440 14 Q N -1.151 118.655 119.800 0.011 0.000 2.230 14 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 14 Q C 1.886 177.904 176.000 0.030 0.000 0.963 14 Q CA 1.197 57.015 55.803 0.026 0.000 0.866 14 Q CB 0.040 28.779 28.738 0.002 0.000 0.931 14 Q HN 0.431 nan 8.270 nan 0.000 0.452 15 E N 1.190 121.398 120.200 0.014 0.000 2.112 15 E HA -0.070 4.280 4.350 0.000 0.000 0.190 15 E C 1.748 178.386 176.600 0.064 0.000 0.979 15 E CA 0.741 57.155 56.400 0.022 0.000 0.814 15 E CB -0.083 29.611 29.700 -0.009 0.000 0.762 15 E HN 0.263 nan 8.360 nan 0.000 0.460 16 L N 0.496 121.769 121.223 0.082 0.000 2.093 16 L HA -0.102 4.238 4.340 0.000 0.000 0.208 16 L C 2.475 179.477 176.870 0.221 0.000 1.085 16 L CA 1.382 56.325 54.840 0.172 0.000 0.755 16 L CB -0.504 41.639 42.059 0.139 0.000 0.904 16 L HN 0.282 nan 8.230 nan 0.000 0.435 17 N N 0.355 119.152 118.700 0.162 0.000 2.084 17 N HA -0.262 4.479 4.740 0.000 0.000 0.190 17 N C 2.000 177.458 175.510 -0.087 0.000 1.030 17 N CA 1.166 54.186 53.050 -0.050 0.000 0.849 17 N CB 0.097 38.620 38.487 0.060 0.000 1.012 17 N HN 0.180 nan 8.380 nan 0.000 0.423 18 K N 0.797 121.195 120.400 -0.003 0.000 2.032 18 K HA -0.228 4.092 4.320 0.000 0.000 0.209 18 K C 2.146 178.750 176.600 0.006 0.000 1.048 18 K CA 1.527 57.813 56.287 -0.002 0.000 0.927 18 K CB -0.032 32.480 32.500 0.021 0.000 0.712 18 K HN 0.290 nan 8.250 nan 0.000 0.441 19 Q N 0.040 119.882 119.800 0.070 0.000 2.029 19 Q HA -0.262 4.078 4.340 0.000 0.000 0.209 19 Q C 2.061 178.068 176.000 0.012 0.000 0.999 19 Q CA 2.513 58.390 55.803 0.124 0.000 0.857 19 Q CB -0.244 28.686 28.738 0.319 0.000 0.926 19 Q HN 0.406 nan 8.270 nan 0.000 0.415 20 R N 0.682 121.140 120.500 -0.070 0.000 2.193 20 R HA -0.091 4.249 4.340 0.000 0.000 0.229 20 R C 1.239 177.427 176.300 -0.186 0.000 1.110 20 R CA 1.289 57.242 56.100 -0.244 0.000 0.988 20 R CB -0.200 29.803 30.300 -0.494 0.000 0.871 20 R HN 0.151 nan 8.270 nan 0.000 0.458 21 E N 0.992 121.106 120.200 -0.144 0.000 2.512 21 E HA -0.011 4.339 4.350 0.000 0.000 0.195 21 E C 0.411 176.966 176.600 -0.075 0.000 1.083 21 E CA 0.561 56.903 56.400 -0.098 0.000 0.873 21 E CB 0.308 29.963 29.700 -0.076 0.000 0.897 21 E HN 0.540 nan 8.360 nan 0.000 0.514 22 K N -1.256 119.097 120.400 -0.078 0.000 2.554 22 K HA 0.157 4.477 4.320 0.000 0.000 0.211 22 K C 0.722 177.268 176.600 -0.090 0.000 1.226 22 K CA 0.388 56.633 56.287 -0.070 0.000 1.025 22 K CB 1.682 34.151 32.500 -0.051 0.000 1.021 22 K HN 0.092 nan 8.250 nan 0.000 0.600 23 G N 2.621 111.357 108.800 -0.107 0.000 2.160 23 G HA2 -0.308 3.653 3.960 0.000 0.000 0.251 23 G HA3 -0.308 3.653 3.960 0.000 0.000 0.251 23 G C -0.286 174.531 174.900 -0.139 0.000 1.008 23 G CA 0.258 45.285 45.100 -0.122 0.000 0.724 23 G HN 0.327 nan 8.290 nan 0.000 0.514 24 Q N -1.229 118.490 119.800 -0.135 0.000 2.261 24 Q HA 0.510 4.850 4.340 0.000 0.000 0.252 24 Q C 0.624 176.563 176.000 -0.102 0.000 0.915 24 Q CA -0.846 54.797 55.803 -0.268 0.000 0.915 24 Q CB 0.589 29.159 28.738 -0.281 0.000 1.204 24 Q HN 0.551 nan 8.270 nan 0.000 0.421 25 Y N -1.759 118.592 120.300 0.085 0.000 4.236 25 Y HA -0.296 4.254 4.550 -0.000 0.000 0.220 25 Y C -0.233 175.774 175.900 0.180 0.000 1.115 25 Y CA -0.192 57.996 58.100 0.146 0.000 1.811 25 Y CB -2.412 36.160 38.460 0.185 0.000 1.581 25 Y HN 0.544 nan 8.280 nan 0.000 0.643 26 C N 2.180 121.520 119.300 0.067 0.000 2.347 26 C HA 0.318 4.778 4.460 0.000 0.000 0.353 26 C C 1.351 176.360 174.990 0.031 0.000 1.273 26 C CA -0.245 58.711 59.018 -0.103 0.000 1.861 26 C CB 0.488 28.068 27.740 -0.265 0.000 2.420 26 C HN 0.532 nan 8.230 nan 0.000 0.542 27 D N 1.003 121.474 120.400 0.118 0.000 2.369 27 D HA 0.269 4.909 4.640 0.000 0.000 0.211 27 D C 0.286 176.721 176.300 0.224 0.000 1.077 27 D CA 0.083 54.230 54.000 0.245 0.000 0.842 27 D CB 0.157 41.219 40.800 0.436 0.000 0.947 27 D HN 0.526 nan 8.370 nan 0.000 0.509 28 A N -0.229 122.509 122.820 -0.136 0.000 2.355 28 A HA 0.676 4.996 4.320 0.000 0.000 0.317 28 A C -0.578 176.883 177.584 -0.205 0.000 1.094 28 A CA -0.623 51.172 52.037 -0.403 0.000 0.764 28 A CB 1.564 19.757 19.000 -1.345 0.000 1.230 28 A HN -0.008 nan 8.150 nan 0.000 0.448 29 T N 3.159 117.667 114.554 -0.077 0.000 2.815 29 T HA 0.497 4.847 4.350 0.000 0.000 0.289 29 T C -0.616 174.098 174.700 0.024 0.000 1.000 29 T CA -0.103 61.989 62.100 -0.013 0.000 0.958 29 T CB 0.267 69.152 68.868 0.029 0.000 0.944 29 T HN 0.455 nan 8.240 nan 0.000 0.442 30 L N 3.520 124.781 121.223 0.064 0.000 2.276 30 L HA 0.449 4.789 4.340 0.000 0.000 0.286 30 L C 0.100 177.038 176.870 0.114 0.000 1.024 30 L CA -0.762 54.151 54.840 0.122 0.000 0.826 30 L CB 0.922 43.116 42.059 0.225 0.000 1.211 30 L HN 0.538 nan 8.230 nan 0.000 0.422 31 D N 3.708 124.144 120.400 0.060 0.000 2.443 31 D HA 0.137 4.777 4.640 0.000 0.000 0.221 31 D C -0.802 175.496 176.300 -0.004 0.000 1.097 31 D CA -0.073 53.945 54.000 0.030 0.000 0.865 31 D CB 2.010 42.830 40.800 0.033 0.000 1.034 31 D HN 0.221 nan 8.370 nan 0.000 0.511 32 V N 3.724 123.619 119.914 -0.032 0.000 2.257 32 V HA 0.506 4.626 4.120 0.000 0.000 0.269 32 V C 1.040 177.138 176.094 0.007 0.000 1.040 32 V CA 0.494 62.753 62.300 -0.068 0.000 0.813 32 V CB 0.282 31.911 31.823 -0.324 0.000 1.065 32 V HN 0.754 nan 8.190 nan 0.000 0.457 33 G N 4.139 112.949 108.800 0.016 0.000 2.168 33 G HA2 -0.071 3.889 3.960 0.000 0.000 0.263 33 G HA3 -0.071 3.889 3.960 0.000 0.000 0.263 33 G C 1.312 176.214 174.900 0.004 0.000 0.977 33 G CA 0.827 45.934 45.100 0.012 0.000 0.659 33 G HN 2.250 nan 8.290 nan 0.000 0.533 34 G N -1.251 107.548 108.800 -0.002 0.000 3.288 34 G HA2 0.091 4.052 3.960 0.000 0.000 0.195 34 G HA3 0.091 4.052 3.960 0.000 0.000 0.195 34 G C 0.487 175.362 174.900 -0.041 0.000 1.093 34 G CA 0.104 45.194 45.100 -0.017 0.000 0.852 34 G HN 1.802 nan 8.290 nan 0.000 0.453 35 L N 1.456 122.651 121.223 -0.047 0.000 2.276 35 L HA 0.904 5.244 4.340 0.000 0.000 0.286 35 L C 0.570 177.335 176.870 -0.176 0.000 1.061 35 L CA -1.201 53.556 54.840 -0.138 0.000 0.807 35 L CB 1.610 43.572 42.059 -0.162 0.000 1.177 35 L HN 0.443 nan 8.230 nan 0.000 0.429 36 V N 1.894 121.663 119.914 -0.241 0.000 2.713 36 V HA 0.633 4.754 4.120 0.000 0.000 0.307 36 V C -0.832 175.049 176.094 -0.356 0.000 1.052 36 V CA -0.351 61.853 62.300 -0.159 0.000 0.967 36 V CB 1.533 33.308 31.823 -0.079 0.000 1.019 36 V HN 0.678 nan 8.190 nan 0.000 0.459 37 F N 2.947 122.896 119.950 -0.001 0.000 2.529 37 F HA 0.648 5.175 4.527 0.000 0.000 0.320 37 F C 0.283 176.047 175.800 -0.060 0.000 1.118 37 F CA -0.833 57.170 58.000 0.005 0.000 0.915 37 F CB 2.260 41.341 39.000 0.134 0.000 1.161 37 F HN 0.357 nan 8.300 nan 0.000 0.445 38 K N 2.403 122.827 120.400 0.041 0.000 2.143 38 K HA 0.883 5.204 4.320 0.000 0.000 0.272 38 K C -0.401 176.108 176.600 -0.152 0.000 1.001 38 K CA -0.377 55.864 56.287 -0.078 0.000 0.915 38 K CB 1.834 34.263 32.500 -0.118 0.000 1.047 38 K HN 0.791 nan 8.250 nan 0.000 0.458 39 A N 2.114 124.788 122.820 -0.244 0.000 2.529 39 A HA 0.587 4.907 4.320 0.000 0.000 0.296 39 A C -1.623 175.745 177.584 -0.360 0.000 1.205 39 A CA -0.787 51.086 52.037 -0.273 0.000 0.671 39 A CB 0.785 19.694 19.000 -0.151 0.000 1.301 39 A HN 0.785 nan 8.150 nan 0.000 0.450 40 H N -0.994 118.120 119.070 0.074 0.000 2.481 40 H HA 0.336 4.892 4.556 -0.000 0.000 0.333 40 H C -0.177 175.161 175.328 0.016 0.000 1.066 40 H CA -0.175 55.920 56.048 0.079 0.000 1.209 40 H CB 1.033 30.897 29.762 0.169 0.000 1.445 40 H HN 0.741 nan 8.280 nan 0.000 0.488 41 W N 1.510 122.926 121.300 0.193 0.000 2.338 41 W HA -0.259 4.402 4.660 0.001 0.000 0.304 41 W C 2.486 179.006 176.519 0.001 0.000 1.212 41 W CA 1.601 59.014 57.345 0.113 0.000 1.264 41 W CB -0.153 29.434 29.460 0.211 0.000 1.142 41 W HN 0.645 nan 8.180 nan 0.000 0.512 42 S N -0.144 115.700 115.700 0.240 0.000 2.374 42 S HA -0.240 4.230 4.470 0.000 0.000 0.227 42 S C 1.677 176.275 174.600 -0.004 0.000 1.037 42 S CA 1.799 60.040 58.200 0.068 0.000 1.024 42 S CB -1.206 62.022 63.200 0.047 0.000 0.861 42 S HN 0.107 nan 8.310 nan 0.000 0.456 43 V N 1.807 121.715 119.914 -0.009 0.000 2.488 43 V HA 0.052 4.172 4.120 0.000 0.000 0.246 43 V C 2.490 178.475 176.094 -0.183 0.000 1.046 43 V CA 1.220 63.416 62.300 -0.173 0.000 1.053 43 V CB -0.780 30.841 31.823 -0.337 0.000 0.679 43 V HN 0.431 nan 8.190 nan 0.000 0.458 44 L N 0.327 121.511 121.223 -0.066 0.000 2.083 44 L HA -0.151 4.190 4.340 0.000 0.000 0.209 44 L C 2.685 179.573 176.870 0.030 0.000 1.083 44 L CA 1.556 56.350 54.840 -0.076 0.000 0.752 44 L CB -0.697 41.210 42.059 -0.254 0.000 0.899 44 L HN 0.370 nan 8.230 nan 0.000 0.433 45 A N -1.052 121.814 122.820 0.077 0.000 1.969 45 A HA -0.194 4.126 4.320 0.000 0.000 0.218 45 A C 2.346 179.920 177.584 -0.017 0.000 1.169 45 A CA 1.548 53.632 52.037 0.077 0.000 0.635 45 A CB -0.991 18.016 19.000 0.012 0.000 0.810 45 A HN 0.548 nan 8.150 nan 0.000 0.445 46 C N -1.766 117.467 119.300 -0.112 0.000 2.435 46 C HA -0.095 4.365 4.460 0.000 0.000 0.279 46 C C 2.541 177.404 174.990 -0.212 0.000 1.321 46 C CA 0.859 59.783 59.018 -0.158 0.000 1.752 46 C CB -1.474 26.141 27.740 -0.209 0.000 1.959 46 C HN 0.743 nan 8.230 nan 0.000 0.500 47 C N -0.721 118.363 119.300 -0.361 0.000 2.865 47 C HA 0.289 4.749 4.460 0.000 0.000 0.280 47 C C 1.063 175.939 174.990 -0.190 0.000 1.255 47 C CA 0.092 58.822 59.018 -0.479 0.000 1.705 47 C CB -1.060 25.879 27.740 -1.335 0.000 2.080 47 C HN 0.614 nan 8.230 nan 0.000 0.591 48 S N 0.057 115.771 115.700 0.023 0.000 2.572 48 S HA 0.311 4.781 4.470 0.000 0.000 0.274 48 S C 0.461 175.192 174.600 0.218 0.000 1.150 48 S CA -0.431 57.889 58.200 0.200 0.000 0.944 48 S CB 0.437 63.919 63.200 0.471 0.000 1.071 48 S HN 0.579 nan 8.310 nan 0.000 0.479 49 H N 3.864 123.036 119.070 0.169 0.000 2.548 49 H HA 0.056 4.612 4.556 0.001 0.000 0.268 49 H C 1.487 176.908 175.328 0.154 0.000 0.975 49 H CA 0.538 56.667 56.048 0.135 0.000 1.195 49 H CB -0.307 29.508 29.762 0.087 0.000 1.397 49 H HN 0.674 nan 8.280 nan 0.000 0.572 50 F N 1.723 121.405 119.950 -0.447 0.000 2.134 50 F HA -0.124 4.403 4.527 0.000 0.000 0.299 50 F C 1.523 177.209 175.800 -0.191 0.000 1.097 50 F CA 1.313 59.081 58.000 -0.386 0.000 1.264 50 F CB -0.417 38.259 39.000 -0.541 0.000 1.001 50 F HN -0.022 nan 8.300 nan 0.000 0.479 51 F N 0.744 120.717 119.950 0.039 0.000 2.325 51 F HA -0.129 4.399 4.527 0.000 0.000 0.299 51 F C 2.433 178.339 175.800 0.176 0.000 1.090 51 F CA 1.085 59.166 58.000 0.135 0.000 1.392 51 F CB -0.632 38.569 39.000 0.335 0.000 1.053 51 F HN 0.015 nan 8.300 nan 0.000 0.521 52 Q N -0.054 119.897 119.800 0.252 0.000 2.124 52 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 52 Q C 2.310 178.364 176.000 0.089 0.000 0.977 52 Q CA 1.078 56.968 55.803 0.146 0.000 0.850 52 Q CB -0.207 28.607 28.738 0.127 0.000 0.901 52 Q HN 0.364 nan 8.270 nan 0.000 0.429 53 R N 0.426 120.950 120.500 0.040 0.000 2.062 53 R HA -0.037 4.303 4.340 0.000 0.000 0.229 53 R C 2.302 178.562 176.300 -0.067 0.000 1.128 53 R CA 0.950 57.047 56.100 -0.005 0.000 0.960 53 R CB -0.336 29.965 30.300 0.002 0.000 0.855 53 R HN 0.318 nan 8.270 nan 0.000 0.432 54 I N -0.061 120.417 120.570 -0.155 0.000 2.208 54 I HA -0.341 3.829 4.170 0.000 0.000 0.245 54 I C 2.393 178.415 176.117 -0.159 0.000 1.097 54 I CA 1.449 62.667 61.300 -0.136 0.000 1.363 54 I CB -0.466 37.489 38.000 -0.075 0.000 1.051 54 I HN 0.135 nan 8.210 nan 0.000 0.413 55 Y N 1.568 121.619 120.300 -0.414 0.000 2.224 55 Y HA -0.187 4.363 4.550 -0.001 0.000 0.289 55 Y C 2.248 177.905 175.900 -0.405 0.000 1.146 55 Y CA 1.738 59.387 58.100 -0.752 0.000 1.182 55 Y CB -0.518 37.450 38.460 -0.819 0.000 0.983 55 Y HN 0.063 nan 8.280 nan 0.000 0.524 56 G N -1.023 107.774 108.800 -0.006 0.000 2.486 56 G HA2 -0.110 3.850 3.960 0.000 0.000 0.210 56 G HA3 -0.110 3.850 3.960 0.000 0.000 0.210 56 G C 0.511 175.365 174.900 -0.077 0.000 1.168 56 G CA 0.439 45.528 45.100 -0.018 0.000 0.820 56 G HN 0.302 nan 8.290 nan 0.000 0.544 57 D N 1.407 121.773 120.400 -0.057 0.000 2.644 57 D HA 0.405 5.045 4.640 0.000 0.000 0.252 57 D C 1.208 177.469 176.300 -0.067 0.000 1.254 57 D CA 0.928 54.899 54.000 -0.048 0.000 0.884 57 D CB -0.617 40.168 40.800 -0.026 0.000 1.034 57 D HN 0.449 nan 8.370 nan 0.000 0.473 58 G N 0.767 109.503 108.800 -0.106 0.000 3.293 58 G HA2 -0.153 3.807 3.960 0.000 0.000 0.683 58 G HA3 -0.153 3.807 3.960 0.000 0.000 0.683 58 G C 0.431 175.284 174.900 -0.079 0.000 1.352 58 G CA 0.089 45.125 45.100 -0.107 0.000 1.179 58 G HN 0.469 nan 8.290 nan 0.000 0.590 59 T N -0.162 114.345 114.554 -0.079 0.000 4.898 59 T HA 0.571 4.921 4.350 0.000 0.000 0.313 59 T C 2.162 176.865 174.700 0.004 0.000 0.900 59 T CA 0.937 63.028 62.100 -0.015 0.000 0.811 59 T CB -0.240 68.646 68.868 0.030 0.000 0.848 59 T HN 2.663 nan 8.240 nan 0.000 0.377 60 G N 1.863 110.647 108.800 -0.026 0.000 2.699 60 G HA2 -0.164 3.796 3.960 0.000 0.000 0.351 60 G HA3 -0.164 3.796 3.960 0.000 0.000 0.351 60 G C 0.947 175.858 174.900 0.017 0.000 1.191 60 G CA 1.108 46.202 45.100 -0.010 0.000 0.953 60 G HN 1.402 nan 8.290 nan 0.000 0.557 61 G N -0.952 107.885 108.800 0.062 0.000 2.463 61 G HA2 0.441 4.402 3.960 0.000 0.000 0.211 61 G HA3 0.441 4.402 3.960 0.000 0.000 0.211 61 G C 0.858 175.857 174.900 0.166 0.000 1.881 61 G CA 1.364 46.530 45.100 0.110 0.000 0.722 61 G HN 1.606 nan 8.290 nan 0.000 0.709 62 S N 0.099 115.871 115.700 0.119 0.000 2.549 62 S HA 0.318 4.788 4.470 0.000 0.000 0.286 62 S C -0.070 174.618 174.600 0.146 0.000 1.314 62 S CA -0.408 57.863 58.200 0.119 0.000 1.062 62 S CB 0.567 63.811 63.200 0.073 0.000 0.865 62 S HN 0.218 nan 8.310 nan 0.000 0.498 63 V N 6.633 126.651 119.914 0.174 0.000 2.383 63 V HA 0.317 4.437 4.120 0.000 0.000 0.275 63 V C -0.180 175.998 176.094 0.141 0.000 1.036 63 V CA -0.604 61.816 62.300 0.200 0.000 0.889 63 V CB 1.384 33.381 31.823 0.290 0.000 0.985 63 V HN 0.736 nan 8.190 nan 0.000 0.459 64 V N 6.818 126.805 119.914 0.122 0.000 2.318 64 V HA 0.381 4.501 4.120 0.000 0.000 0.271 64 V C -0.016 176.144 176.094 0.110 0.000 1.030 64 V CA -0.479 61.877 62.300 0.093 0.000 0.844 64 V CB 1.027 32.894 31.823 0.072 0.000 1.015 64 V HN 0.496 nan 8.190 nan 0.000 0.460 65 L N 6.901 128.182 121.223 0.097 0.000 2.387 65 L HA 0.641 4.981 4.340 0.000 0.000 0.266 65 L C -2.000 174.947 176.870 0.128 0.000 1.059 65 L CA -2.135 52.785 54.840 0.133 0.000 0.801 65 L CB 1.469 43.578 42.059 0.085 0.000 1.223 65 L HN 0.368 nan 8.230 nan 0.000 0.456 66 P HA 0.100 nan 4.420 nan 0.000 0.275 66 P C 0.114 177.444 177.300 0.050 0.000 1.227 66 P CA -0.325 62.826 63.100 0.084 0.000 0.781 66 P CB 0.809 32.537 31.700 0.046 0.000 0.906 67 A N 3.419 126.236 122.820 -0.005 0.000 2.194 67 A HA -0.109 4.211 4.320 0.000 0.000 0.220 67 A C 2.294 179.829 177.584 -0.082 0.000 1.162 67 A CA 1.835 53.861 52.037 -0.019 0.000 0.674 67 A CB -1.627 17.361 19.000 -0.021 0.000 0.789 67 A HN 0.678 nan 8.150 nan 0.000 0.470 68 G N -0.647 108.017 108.800 -0.227 0.000 2.469 68 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 68 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 68 G C 1.232 175.887 174.900 -0.409 0.000 1.136 68 G CA 1.284 46.142 45.100 -0.402 0.000 0.759 68 G HN 0.575 nan 8.290 nan 0.000 0.562 69 F N 1.185 121.135 119.950 -0.001 0.000 2.387 69 F HA 0.335 4.862 4.527 0.000 0.000 0.294 69 F C 2.896 178.745 175.800 0.081 0.000 1.093 69 F CA 0.193 58.219 58.000 0.045 0.000 1.420 69 F CB -0.539 38.511 39.000 0.083 0.000 1.086 69 F HN 0.222 nan 8.300 nan 0.000 0.531 70 A N 1.590 124.536 122.820 0.210 0.000 1.888 70 A HA -0.461 3.860 4.320 0.000 0.000 0.249 70 A C 2.166 179.892 177.584 0.236 0.000 2.120 70 A CA 3.119 55.280 52.037 0.206 0.000 0.772 70 A CB -1.511 17.557 19.000 0.114 0.000 0.844 70 A HN 0.624 nan 8.150 nan 0.000 0.525 71 E N -1.151 119.140 120.200 0.152 0.000 2.045 71 E HA -0.258 4.092 4.350 0.000 0.000 0.212 71 E C 1.811 178.499 176.600 0.147 0.000 1.039 71 E CA 1.809 58.283 56.400 0.123 0.000 0.860 71 E CB -0.549 29.193 29.700 0.071 0.000 0.776 71 E HN 0.585 nan 8.360 nan 0.000 0.467 72 I N -0.174 120.486 120.570 0.151 0.000 3.059 72 I HA -0.010 4.160 4.170 0.000 0.000 0.270 72 I C 1.789 177.968 176.117 0.103 0.000 1.238 72 I CA 0.129 61.498 61.300 0.115 0.000 1.478 72 I CB -0.197 37.860 38.000 0.094 0.000 1.097 72 I HN 0.138 nan 8.210 nan 0.000 0.455 73 F N 1.463 121.404 119.950 -0.015 0.000 2.085 73 F HA -0.274 4.253 4.527 -0.000 0.000 0.299 73 F C 2.406 177.960 175.800 -0.411 0.000 1.096 73 F CA 2.073 59.943 58.000 -0.216 0.000 1.227 73 F CB -1.046 37.800 39.000 -0.257 0.000 0.983 73 F HN 0.162 nan 8.300 nan 0.000 0.482 74 G N 0.276 108.966 108.800 -0.183 0.000 2.469 74 G HA2 -0.261 3.700 3.960 0.000 0.000 0.219 74 G HA3 -0.261 3.700 3.960 0.000 0.000 0.219 74 G C 1.797 176.584 174.900 -0.190 0.000 1.150 74 G CA 1.205 46.197 45.100 -0.180 0.000 0.763 74 G HN 0.436 nan 8.290 nan 0.000 0.561 75 L N -0.269 120.887 121.223 -0.110 0.000 1.994 75 L HA -0.033 4.307 4.340 0.000 0.000 0.208 75 L C 2.793 179.585 176.870 -0.131 0.000 1.071 75 L CA 0.526 55.323 54.840 -0.072 0.000 0.745 75 L CB -0.583 41.453 42.059 -0.039 0.000 0.892 75 L HN 0.138 nan 8.230 nan 0.000 0.431 76 L N -0.032 121.040 121.223 -0.251 0.000 2.081 76 L HA -0.240 4.101 4.340 0.000 0.000 0.212 76 L C 2.452 178.993 176.870 -0.548 0.000 1.080 76 L CA 1.830 56.481 54.840 -0.314 0.000 0.754 76 L CB -0.649 41.161 42.059 -0.415 0.000 0.893 76 L HN 0.265 nan 8.230 nan 0.000 0.433 77 L N -0.509 120.240 121.223 -0.789 0.000 2.240 77 L HA -0.104 4.236 4.340 0.000 0.000 0.211 77 L C 2.078 178.811 176.870 -0.228 0.000 1.106 77 L CA 1.301 55.645 54.840 -0.827 0.000 0.793 77 L CB -0.531 40.978 42.059 -0.916 0.000 0.927 77 L HN 0.189 nan 8.230 nan 0.000 0.446 78 D N -1.171 119.168 120.400 -0.102 0.000 2.144 78 D HA -0.214 4.426 4.640 0.000 0.000 0.200 78 D C 1.953 178.358 176.300 0.175 0.000 0.978 78 D CA 1.039 55.078 54.000 0.064 0.000 0.833 78 D CB -0.098 40.745 40.800 0.072 0.000 0.961 78 D HN 0.345 nan 8.370 nan 0.000 0.470 79 F N 1.075 121.054 119.950 0.047 0.000 2.171 79 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 79 F C 1.893 177.837 175.800 0.240 0.000 1.090 79 F CA 0.996 59.072 58.000 0.126 0.000 1.293 79 F CB -0.316 38.743 39.000 0.099 0.000 1.013 79 F HN -0.205 nan 8.300 nan 0.000 0.486 80 F N -0.333 119.501 119.950 -0.193 0.000 2.095 80 F HA -0.210 4.317 4.527 0.000 0.000 0.298 80 F C 2.114 177.668 175.800 -0.410 0.000 1.104 80 F CA 1.456 59.240 58.000 -0.361 0.000 1.232 80 F CB -1.671 37.169 39.000 -0.266 0.000 0.987 80 F HN 0.015 nan 8.300 nan 0.000 0.475 81 Y N -0.788 119.529 120.300 0.029 0.000 2.490 81 Y HA 0.025 4.576 4.550 0.000 0.000 0.281 81 Y C 2.125 177.998 175.900 -0.045 0.000 1.174 81 Y CA 1.058 59.149 58.100 -0.015 0.000 1.295 81 Y CB -0.302 38.167 38.460 0.015 0.000 1.062 81 Y HN 0.146 nan 8.280 nan 0.000 0.522 82 T N -6.790 107.795 114.554 0.053 0.000 3.010 82 T HA 0.383 4.733 4.350 0.000 0.000 0.253 82 T C 1.702 176.396 174.700 -0.010 0.000 0.939 82 T CA 0.523 62.648 62.100 0.041 0.000 0.910 82 T CB 0.308 69.238 68.868 0.103 0.000 1.226 82 T HN 0.213 nan 8.240 nan 0.000 0.508 83 G N 1.257 109.967 108.800 -0.149 0.000 2.176 83 G HA2 -0.206 3.754 3.960 0.000 0.000 0.253 83 G HA3 -0.206 3.754 3.960 0.000 0.000 0.253 83 G C -0.121 174.939 174.900 0.266 0.000 0.979 83 G CA 0.288 45.280 45.100 -0.180 0.000 0.641 83 G HN 0.962 nan 8.290 nan 0.000 0.530 84 H N 0.141 119.363 119.070 0.254 0.000 2.658 84 H HA 0.566 5.123 4.556 0.000 0.000 0.337 84 H C -0.656 174.853 175.328 0.300 0.000 1.009 84 H CA -0.699 55.521 56.048 0.286 0.000 1.231 84 H CB 1.119 30.961 29.762 0.134 0.000 1.508 84 H HN 0.349 nan 8.280 nan 0.000 0.517 85 L N 3.116 124.266 121.223 -0.122 0.000 2.272 85 L HA 0.524 4.864 4.340 0.000 0.000 0.289 85 L C 0.823 177.528 176.870 -0.276 0.000 1.032 85 L CA -1.074 53.690 54.840 -0.127 0.000 0.810 85 L CB 0.687 42.588 42.059 -0.263 0.000 1.205 85 L HN 0.588 nan 8.230 nan 0.000 0.422 86 A N 3.641 126.440 122.820 -0.036 0.000 3.110 86 A HA 0.180 4.500 4.320 0.000 0.000 0.265 86 A C 0.502 178.046 177.584 -0.067 0.000 1.962 86 A CA -0.222 51.829 52.037 0.024 0.000 1.493 86 A CB -1.249 17.803 19.000 0.086 0.000 0.941 86 A HN 0.681 nan 8.150 nan 0.000 0.610 87 L N 1.803 122.932 121.223 -0.157 0.000 2.704 87 L HA 0.106 4.446 4.340 0.000 0.000 0.279 87 L C 0.724 177.492 176.870 -0.169 0.000 1.147 87 L CA 1.069 55.807 54.840 -0.171 0.000 0.994 87 L CB -0.485 41.441 42.059 -0.220 0.000 1.332 87 L HN 0.443 nan 8.230 nan 0.000 0.471 88 T N 1.657 116.136 114.554 -0.124 0.000 2.922 88 T HA 0.068 4.418 4.350 0.000 0.000 0.285 88 T C 1.256 175.875 174.700 -0.136 0.000 1.005 88 T CA -0.095 61.935 62.100 -0.117 0.000 1.061 88 T CB 1.709 70.540 68.868 -0.061 0.000 1.007 88 T HN 0.608 nan 8.240 nan 0.000 0.502 89 S N 1.525 117.143 115.700 -0.137 0.000 2.442 89 S HA -0.049 4.421 4.470 0.000 0.000 0.236 89 S C 2.042 176.609 174.600 -0.054 0.000 1.007 89 S CA 1.553 59.689 58.200 -0.107 0.000 0.965 89 S CB -0.492 62.668 63.200 -0.067 0.000 0.773 89 S HN 0.854 nan 8.310 nan 0.000 0.504 90 G N 0.661 109.434 108.800 -0.045 0.000 2.939 90 G HA2 0.016 3.976 3.960 0.000 0.000 0.210 90 G HA3 0.016 3.976 3.960 0.000 0.000 0.210 90 G C 0.958 175.843 174.900 -0.024 0.000 1.160 90 G CA 0.547 45.631 45.100 -0.026 0.000 0.770 90 G HN 0.733 nan 8.290 nan 0.000 0.543 91 N N -0.855 117.822 118.700 -0.037 0.000 2.297 91 N HA 0.033 4.773 4.740 0.000 0.000 0.208 91 N C 1.659 177.145 175.510 -0.040 0.000 1.176 91 N CA -0.203 52.829 53.050 -0.030 0.000 0.882 91 N CB -0.437 38.034 38.487 -0.027 0.000 1.134 91 N HN -0.021 nan 8.380 nan 0.000 0.489 92 R N 1.131 121.594 120.500 -0.061 0.000 2.228 92 R HA -0.229 4.111 4.340 0.000 0.000 0.264 92 R C -0.141 176.137 176.300 -0.036 0.000 1.179 92 R CA 2.196 58.256 56.100 -0.066 0.000 0.998 92 R CB -0.532 29.723 30.300 -0.075 0.000 0.885 92 R HN 0.422 nan 8.270 nan 0.000 0.466 93 D N -0.232 120.155 120.400 -0.021 0.000 2.197 93 D HA -0.095 4.545 4.640 0.000 0.000 0.212 93 D C 1.858 178.157 176.300 -0.002 0.000 0.963 93 D CA 0.974 54.969 54.000 -0.008 0.000 0.864 93 D CB -0.223 40.574 40.800 -0.004 0.000 1.009 93 D HN 0.319 nan 8.370 nan 0.000 0.479 94 Q N 0.880 120.679 119.800 -0.001 0.000 2.488 94 Q HA -0.013 4.328 4.340 0.000 0.000 0.211 94 Q C 1.687 177.708 176.000 0.036 0.000 0.967 94 Q CA 0.613 56.425 55.803 0.014 0.000 0.926 94 Q CB -0.127 28.617 28.738 0.010 0.000 0.992 94 Q HN 0.256 nan 8.270 nan 0.000 0.506 95 V N 0.772 120.690 119.914 0.007 0.000 2.575 95 V HA -0.077 4.043 4.120 0.000 0.000 0.242 95 V C 2.197 178.284 176.094 -0.012 0.000 1.045 95 V CA 0.604 62.900 62.300 -0.007 0.000 1.065 95 V CB -0.425 31.365 31.823 -0.055 0.000 0.717 95 V HN 0.222 nan 8.190 nan 0.000 0.467 96 L N -0.137 121.075 121.223 -0.017 0.000 2.056 96 L HA -0.134 4.206 4.340 0.000 0.000 0.207 96 L C 2.382 179.259 176.870 0.012 0.000 1.078 96 L CA 1.601 56.432 54.840 -0.016 0.000 0.749 96 L CB -0.145 41.904 42.059 -0.015 0.000 0.901 96 L HN 0.365 nan 8.230 nan 0.000 0.433 97 L N 0.217 121.458 121.223 0.029 0.000 2.131 97 L HA -0.128 4.212 4.340 0.000 0.000 0.210 97 L C 2.452 179.386 176.870 0.106 0.000 1.092 97 L CA 2.035 56.906 54.840 0.050 0.000 0.759 97 L CB -0.739 41.343 42.059 0.039 0.000 0.903 97 L HN 0.241 nan 8.230 nan 0.000 0.435 98 A N -0.780 122.127 122.820 0.145 0.000 1.970 98 A HA 0.111 4.431 4.320 0.000 0.000 0.216 98 A C 2.424 180.027 177.584 0.032 0.000 1.170 98 A CA 1.223 53.391 52.037 0.218 0.000 0.645 98 A CB -0.914 18.261 19.000 0.290 0.000 0.816 98 A HN 0.535 nan 8.150 nan 0.000 0.447 99 A N 0.242 123.071 122.820 0.016 0.000 1.898 99 A HA -0.135 4.185 4.320 0.000 0.000 0.216 99 A C 2.101 179.682 177.584 -0.004 0.000 1.181 99 A CA 1.721 53.758 52.037 -0.000 0.000 0.620 99 A CB -0.393 18.594 19.000 -0.021 0.000 0.819 99 A HN 0.506 nan 8.150 nan 0.000 0.442 100 K N -0.800 119.601 120.400 0.002 0.000 2.097 100 K HA -0.135 4.185 4.320 0.000 0.000 0.205 100 K C 2.069 178.651 176.600 -0.030 0.000 1.050 100 K CA 1.416 57.704 56.287 0.002 0.000 0.938 100 K CB -0.067 32.441 32.500 0.014 0.000 0.718 100 K HN 0.440 nan 8.250 nan 0.000 0.442 101 E N 0.866 121.045 120.200 -0.036 0.000 2.047 101 E HA -0.116 4.234 4.350 0.000 0.000 0.191 101 E C 1.358 177.758 176.600 -0.334 0.000 0.987 101 E CA 0.986 57.329 56.400 -0.096 0.000 0.799 101 E CB 0.060 29.804 29.700 0.074 0.000 0.752 101 E HN 0.021 nan 8.360 nan 0.000 0.449 102 L N 0.647 121.654 121.223 -0.359 0.000 2.599 102 L HA 0.140 4.480 4.340 0.000 0.000 0.230 102 L C -0.079 176.645 176.870 -0.242 0.000 1.141 102 L CA 0.460 55.002 54.840 -0.496 0.000 0.877 102 L CB -0.227 41.665 42.059 -0.279 0.000 1.009 102 L HN 0.055 nan 8.230 nan 0.000 0.447 103 R N -0.933 119.478 120.500 -0.148 0.000 3.201 103 R HA -0.109 4.231 4.340 0.000 0.000 0.254 103 R C -0.872 175.456 176.300 0.046 0.000 0.978 103 R CA 0.220 56.282 56.100 -0.064 0.000 0.661 103 R CB -2.871 27.238 30.300 -0.319 0.000 1.170 103 R HN 0.037 nan 8.270 nan 0.000 0.430 104 V N 0.949 120.913 119.914 0.084 0.000 2.250 104 V HA 0.147 4.268 4.120 0.000 0.000 0.268 104 V C -1.174 174.977 176.094 0.095 0.000 1.043 104 V CA -1.487 60.895 62.300 0.136 0.000 0.814 104 V CB 1.791 33.761 31.823 0.245 0.000 1.072 104 V HN 0.045 nan 8.190 nan 0.000 0.451 105 P HA -0.188 nan 4.420 nan 0.000 0.214 105 P C 1.561 178.894 177.300 0.055 0.000 1.169 105 P CA 1.530 64.671 63.100 0.068 0.000 0.908 105 P CB 0.383 32.126 31.700 0.072 0.000 0.791 106 E N -0.705 119.553 120.200 0.095 0.000 2.118 106 E HA -0.201 4.149 4.350 0.000 0.000 0.195 106 E C 2.055 178.641 176.600 -0.024 0.000 0.992 106 E CA 1.260 57.733 56.400 0.122 0.000 0.804 106 E CB -0.557 29.325 29.700 0.303 0.000 0.741 106 E HN 0.184 nan 8.360 nan 0.000 0.458 107 A N 1.249 124.003 122.820 -0.110 0.000 1.877 107 A HA -0.167 4.153 4.320 0.000 0.000 0.216 107 A C 2.591 180.042 177.584 -0.222 0.000 1.186 107 A CA 1.723 53.523 52.037 -0.395 0.000 0.620 107 A CB -0.980 17.868 19.000 -0.253 0.000 0.822 107 A HN 0.245 nan 8.150 nan 0.000 0.443 108 V N -1.866 117.991 119.914 -0.094 0.000 2.343 108 V HA -0.243 3.877 4.120 0.000 0.000 0.247 108 V C 2.012 178.075 176.094 -0.052 0.000 1.051 108 V CA 2.329 64.594 62.300 -0.058 0.000 1.036 108 V CB -1.091 30.723 31.823 -0.016 0.000 0.654 108 V HN 0.495 nan 8.190 nan 0.000 0.451 109 E N 0.928 121.104 120.200 -0.039 0.000 2.086 109 E HA -0.226 4.124 4.350 0.000 0.000 0.200 109 E C 2.275 178.857 176.600 -0.030 0.000 1.012 109 E CA 2.246 58.634 56.400 -0.020 0.000 0.812 109 E CB -0.495 29.204 29.700 -0.001 0.000 0.743 109 E HN 0.677 nan 8.360 nan 0.000 0.453 110 L N 0.050 121.227 121.223 -0.076 0.000 2.027 110 L HA -0.159 4.181 4.340 0.000 0.000 0.206 110 L C 2.844 179.676 176.870 -0.064 0.000 1.074 110 L CA 0.867 55.659 54.840 -0.079 0.000 0.745 110 L CB -0.633 41.327 42.059 -0.166 0.000 0.898 110 L HN 0.173 nan 8.230 nan 0.000 0.433 111 C N -0.037 119.206 119.300 -0.096 0.000 2.398 111 C HA -0.221 4.239 4.460 0.000 0.000 0.279 111 C C 2.885 177.872 174.990 -0.006 0.000 1.250 111 C CA 1.039 60.017 59.018 -0.067 0.000 1.786 111 C CB -0.959 26.739 27.740 -0.070 0.000 2.018 111 C HN 0.556 nan 8.230 nan 0.000 0.494 112 Q N -0.122 119.680 119.800 0.003 0.000 2.033 112 Q HA -0.101 4.239 4.340 0.000 0.000 0.196 112 Q C 2.394 178.432 176.000 0.063 0.000 0.970 112 Q CA 1.585 57.406 55.803 0.030 0.000 0.828 112 Q CB -0.367 28.380 28.738 0.015 0.000 0.895 112 Q HN 0.602 nan 8.270 nan 0.000 0.440 113 S N 0.067 115.800 115.700 0.056 0.000 2.407 113 S HA -0.120 4.350 4.470 0.000 0.000 0.235 113 S C 0.403 175.121 174.600 0.197 0.000 1.036 113 S CA 1.293 59.543 58.200 0.084 0.000 1.013 113 S CB -0.096 63.144 63.200 0.067 0.000 0.820 113 S HN 0.400 nan 8.310 nan 0.000 0.476 114 F N 0.000 119.932 119.950 -0.029 0.000 2.286 114 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 114 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 114 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 114 F HN 0.000 nan 8.300 nan 0.000 0.574