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 2ewc_1_C DATA FIRST_RESID 3 DATA SEQUENCE TIRRYDVNED RGHTGLVEAG DFYYLNYCVG NVGQDIESQI NGAFDEXERR DATA SEQUENCE LALVGLTLDA VVQXDCLFRD VWNIPVXEKX IKERFNGRYP ARKSIQTEFA DATA SEQUENCE HHGGPQGLLF QVDGVAYSKH 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.676 174.700 -0.041 0.000 1.109 3 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 3 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 4 I N 3.032 123.581 120.570 -0.036 0.000 2.471 4 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 4 I C 0.388 176.477 176.117 -0.047 0.000 1.079 4 I CA -0.065 61.215 61.300 -0.033 0.000 1.398 4 I CB 0.557 38.540 38.000 -0.028 0.000 1.403 4 I HN -0.067 nan 8.210 nan 0.000 0.530 5 R N 6.505 126.981 120.500 -0.039 0.000 2.532 5 R HA 0.601 4.941 4.340 -0.000 0.000 0.295 5 R C -0.692 175.527 176.300 -0.134 0.000 0.968 5 R CA -0.920 55.104 56.100 -0.128 0.000 0.916 5 R CB 1.843 32.055 30.300 -0.146 0.000 1.124 5 R HN 0.552 nan 8.270 nan 0.000 0.463 6 R N 2.562 122.905 120.500 -0.262 0.000 2.393 6 R HA 0.336 4.676 4.340 -0.000 0.000 0.315 6 R C -1.191 174.958 176.300 -0.252 0.000 0.952 6 R CA -0.532 55.488 56.100 -0.132 0.000 0.842 6 R CB 1.332 31.594 30.300 -0.063 0.000 1.163 6 R HN 0.494 nan 8.270 nan 0.000 0.450 7 Y N 0.262 120.602 120.300 0.067 0.000 2.549 7 Y HA 0.141 4.691 4.550 -0.000 0.000 0.339 7 Y C 0.379 176.311 175.900 0.054 0.000 1.053 7 Y CA -0.947 57.188 58.100 0.059 0.000 1.105 7 Y CB 1.448 39.951 38.460 0.072 0.000 1.258 7 Y HN 0.642 nan 8.280 nan 0.000 0.478 8 D N 0.448 120.975 120.400 0.211 0.000 2.737 8 D HA -0.152 4.488 4.640 -0.000 0.000 0.238 8 D C -1.318 175.049 176.300 0.112 0.000 1.157 8 D CA 0.330 54.410 54.000 0.132 0.000 0.694 8 D CB -0.691 40.178 40.800 0.115 0.000 1.021 8 D HN 0.222 nan 8.370 nan 0.000 0.420 9 V N 1.890 121.851 119.914 0.079 0.000 2.583 9 V HA 0.234 4.354 4.120 -0.000 0.000 0.287 9 V C 0.914 177.027 176.094 0.031 0.000 1.051 9 V CA -0.426 61.910 62.300 0.060 0.000 1.010 9 V CB 1.560 33.397 31.823 0.023 0.000 0.988 9 V HN 0.426 nan 8.190 nan 0.000 0.478 10 N N 3.845 122.539 118.700 -0.010 0.000 2.558 10 N HA 0.163 4.903 4.740 -0.000 0.000 0.242 10 N C 0.808 176.220 175.510 -0.163 0.000 0.979 10 N CA -0.349 52.635 53.050 -0.111 0.000 0.931 10 N CB 1.499 39.854 38.487 -0.220 0.000 1.122 10 N HN 0.624 nan 8.380 nan 0.000 0.508 11 E N 2.211 122.360 120.200 -0.086 0.000 2.077 11 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 11 E C 0.261 176.815 176.600 -0.076 0.000 0.989 11 E CA 1.157 57.516 56.400 -0.068 0.000 0.800 11 E CB 0.318 29.995 29.700 -0.037 0.000 0.746 11 E HN 0.587 nan 8.360 nan 0.000 0.452 12 D N -0.269 120.088 120.400 -0.073 0.000 2.178 12 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 12 D C 1.926 178.180 176.300 -0.076 0.000 0.980 12 D CA 0.937 54.904 54.000 -0.055 0.000 0.842 12 D CB -0.052 40.728 40.800 -0.032 0.000 0.948 12 D HN -0.029 nan 8.370 nan 0.000 0.472 13 R N -0.541 119.859 120.500 -0.167 0.000 2.290 13 R HA 0.236 4.576 4.340 -0.000 0.000 0.197 13 R C 0.818 176.996 176.300 -0.204 0.000 0.913 13 R CA 0.621 56.596 56.100 -0.208 0.000 1.040 13 R CB 0.238 30.284 30.300 -0.424 0.000 0.992 13 R HN 0.103 nan 8.270 nan 0.000 0.500 14 G N 1.538 110.224 108.800 -0.190 0.000 2.338 14 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.296 14 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.296 14 G C -0.682 174.204 174.900 -0.022 0.000 1.040 14 G CA 1.111 46.158 45.100 -0.088 0.000 1.004 14 G HN 0.678 nan 8.290 nan 0.000 0.509 15 H N -2.758 116.328 119.070 0.027 0.000 2.977 15 H HA 0.845 5.401 4.556 -0.000 0.000 0.350 15 H C -0.414 174.917 175.328 0.006 0.000 1.238 15 H CA -0.707 55.353 56.048 0.021 0.000 1.124 15 H CB 0.756 30.534 29.762 0.026 0.000 1.866 15 H HN 0.083 nan 8.280 nan 0.000 0.550 16 T N 0.957 115.664 114.554 0.255 0.000 2.779 16 T HA 0.376 4.726 4.350 -0.000 0.000 0.280 16 T C 1.398 176.171 174.700 0.121 0.000 0.987 16 T CA -0.091 62.113 62.100 0.173 0.000 0.966 16 T CB 1.373 70.309 68.868 0.112 0.000 0.933 16 T HN 0.891 nan 8.240 nan 0.000 0.442 17 G N 2.273 111.142 108.800 0.115 0.000 2.422 17 G HA2 0.071 4.031 3.960 -0.000 0.000 0.218 17 G HA3 0.071 4.031 3.960 -0.000 0.000 0.218 17 G C 0.206 175.144 174.900 0.064 0.000 1.146 17 G CA 0.699 45.812 45.100 0.021 0.000 0.769 17 G HN 0.527 nan 8.290 nan 0.000 0.547 18 L N 0.245 121.563 121.223 0.158 0.000 2.516 18 L HA 0.582 4.922 4.340 -0.000 0.000 0.267 18 L C -1.231 175.827 176.870 0.314 0.000 0.957 18 L CA -0.626 54.347 54.840 0.222 0.000 0.860 18 L CB 2.448 44.624 42.059 0.195 0.000 1.265 18 L HN -0.137 nan 8.230 nan 0.000 0.403 19 V N 4.169 124.264 119.914 0.301 0.000 2.370 19 V HA 0.442 4.562 4.120 -0.000 0.000 0.283 19 V C -0.055 176.210 176.094 0.285 0.000 1.023 19 V CA -0.554 61.907 62.300 0.268 0.000 0.857 19 V CB 1.514 33.449 31.823 0.186 0.000 0.985 19 V HN 0.793 nan 8.190 nan 0.000 0.443 20 E N 3.889 124.223 120.200 0.224 0.000 2.146 20 E HA 0.642 4.992 4.350 -0.000 0.000 0.282 20 E C -0.404 176.168 176.600 -0.046 0.000 0.989 20 E CA -0.530 55.852 56.400 -0.030 0.000 0.799 20 E CB 1.223 31.009 29.700 0.142 0.000 1.088 20 E HN 0.822 nan 8.360 nan 0.000 0.397 21 A N 4.502 127.280 122.820 -0.071 0.000 2.646 21 A HA 0.613 4.933 4.320 -0.000 0.000 0.312 21 A C 0.531 178.136 177.584 0.036 0.000 1.245 21 A CA 0.111 52.165 52.037 0.028 0.000 0.755 21 A CB 0.537 19.614 19.000 0.128 0.000 1.132 21 A HN 0.955 nan 8.150 nan 0.000 0.458 22 G N 1.959 110.730 108.800 -0.049 0.000 2.565 22 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.295 22 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.295 22 G C 0.418 175.269 174.900 -0.082 0.000 1.165 22 G CA 0.697 45.776 45.100 -0.034 0.000 0.977 22 G HN 0.562 nan 8.290 nan 0.000 0.546 23 D N 0.900 121.331 120.400 0.052 0.000 2.340 23 D HA 0.327 4.967 4.640 -0.000 0.000 0.220 23 D C 0.448 176.499 176.300 -0.414 0.000 1.039 23 D CA 0.526 54.449 54.000 -0.129 0.000 0.866 23 D CB 0.034 40.666 40.800 -0.280 0.000 0.913 23 D HN 0.168 nan 8.370 nan 0.000 0.523 24 F N -0.204 119.674 119.950 -0.119 0.000 2.522 24 F HA 0.408 4.935 4.527 -0.000 0.000 0.324 24 F C -0.432 175.161 175.800 -0.346 0.000 1.077 24 F CA -1.018 56.944 58.000 -0.064 0.000 0.944 24 F CB 1.386 40.432 39.000 0.077 0.000 1.175 24 F HN -0.265 nan 8.300 nan 0.000 0.468 25 Y N 1.437 121.791 120.300 0.091 0.000 2.346 25 Y HA 0.446 4.996 4.550 -0.000 0.000 0.332 25 Y C -1.280 174.574 175.900 -0.077 0.000 0.985 25 Y CA -1.134 57.017 58.100 0.085 0.000 1.112 25 Y CB 1.299 39.777 38.460 0.031 0.000 1.170 25 Y HN 0.417 nan 8.280 nan 0.000 0.447 26 Y N 3.696 124.138 120.300 0.238 0.000 2.331 26 Y HA 0.526 5.076 4.550 -0.000 0.000 0.338 26 Y C -0.424 175.560 175.900 0.141 0.000 0.976 26 Y CA -0.809 57.394 58.100 0.171 0.000 1.137 26 Y CB 1.145 39.674 38.460 0.116 0.000 1.172 26 Y HN 0.417 nan 8.280 nan 0.000 0.478 27 L N 4.145 125.490 121.223 0.202 0.000 2.275 27 L HA 0.289 4.629 4.340 -0.000 0.000 0.288 27 L C 0.486 177.401 176.870 0.075 0.000 1.046 27 L CA -0.412 54.500 54.840 0.119 0.000 0.805 27 L CB 0.738 42.852 42.059 0.091 0.000 1.193 27 L HN 0.712 nan 8.230 nan 0.000 0.426 28 N N 1.874 120.560 118.700 -0.024 0.000 2.340 28 N HA -0.043 4.697 4.740 -0.000 0.000 0.236 28 N C -0.679 174.719 175.510 -0.187 0.000 1.296 28 N CA -0.402 52.546 53.050 -0.170 0.000 0.896 28 N CB 0.580 38.800 38.487 -0.445 0.000 1.127 28 N HN 0.419 nan 8.380 nan 0.000 0.442 29 Y N -0.344 119.889 120.300 -0.112 0.000 2.811 29 Y HA 0.173 4.723 4.550 -0.000 0.000 0.334 29 Y C -0.219 175.616 175.900 -0.109 0.000 1.247 29 Y CA -1.126 56.914 58.100 -0.100 0.000 1.526 29 Y CB -0.164 38.239 38.460 -0.095 0.000 1.284 29 Y HN 0.125 nan 8.280 nan 0.000 0.586 30 C N 5.007 124.306 119.300 -0.000 0.000 2.411 30 C HA 0.806 5.266 4.460 -0.000 0.000 0.330 30 C C -0.111 174.887 174.990 0.013 0.000 1.224 30 C CA -0.964 58.038 59.018 -0.027 0.000 1.770 30 C CB 0.965 28.716 27.740 0.020 0.000 2.297 30 C HN 0.872 nan 8.230 nan 0.000 0.507 31 V N 1.777 121.696 119.914 0.008 0.000 2.971 31 V HA 0.988 5.107 4.120 -0.000 0.000 0.309 31 V C -0.010 176.074 176.094 -0.017 0.000 1.130 31 V CA 0.390 62.682 62.300 -0.014 0.000 0.964 31 V CB 2.357 34.177 31.823 -0.005 0.000 1.029 31 V HN 1.192 nan 8.190 nan 0.000 0.427 32 G N 1.816 110.599 108.800 -0.028 0.000 2.608 32 G HA2 0.458 4.418 3.960 -0.000 0.000 0.291 32 G HA3 0.458 4.418 3.960 -0.000 0.000 0.291 32 G C -0.684 174.193 174.900 -0.039 0.000 1.425 32 G CA -0.439 44.645 45.100 -0.027 0.000 0.787 32 G HN 0.801 nan 8.290 nan 0.000 0.484 33 N N -1.023 117.658 118.700 -0.033 0.000 2.707 33 N HA -0.159 4.581 4.740 -0.000 0.000 0.253 33 N C 0.575 176.057 175.510 -0.047 0.000 0.998 33 N CA 1.045 54.075 53.050 -0.034 0.000 0.751 33 N CB -1.192 37.277 38.487 -0.029 0.000 0.920 33 N HN 0.658 nan 8.380 nan 0.000 0.539 34 V N -1.261 118.615 119.914 -0.065 0.000 2.924 34 V HA 0.522 4.642 4.120 -0.000 0.000 0.305 34 V C 1.835 177.890 176.094 -0.065 0.000 1.073 34 V CA 0.599 62.843 62.300 -0.093 0.000 1.098 34 V CB 1.177 32.901 31.823 -0.164 0.000 1.000 34 V HN 0.660 nan 8.190 nan 0.000 0.484 35 G N 2.308 111.070 108.800 -0.063 0.000 2.241 35 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.244 35 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.244 35 G C 0.193 175.089 174.900 -0.006 0.000 0.998 35 G CA 0.380 45.468 45.100 -0.020 0.000 0.621 35 G HN 0.679 nan 8.290 nan 0.000 0.519 36 Q N 0.760 120.549 119.800 -0.017 0.000 2.171 36 Q HA 0.503 4.843 4.340 -0.000 0.000 0.217 36 Q C 0.336 176.333 176.000 -0.006 0.000 0.995 36 Q CA -0.273 55.524 55.803 -0.009 0.000 0.979 36 Q CB 0.567 29.295 28.738 -0.015 0.000 1.152 36 Q HN 0.532 nan 8.270 nan 0.000 0.525 37 D N -0.469 119.930 120.400 -0.002 0.000 2.384 37 D HA -0.063 4.576 4.640 -0.000 0.000 0.244 37 D C 0.695 176.989 176.300 -0.009 0.000 1.251 37 D CA -0.368 53.635 54.000 0.004 0.000 0.961 37 D CB 0.533 41.337 40.800 0.007 0.000 1.116 37 D HN 0.451 nan 8.370 nan 0.000 0.484 38 I N -0.411 120.161 120.570 0.004 0.000 2.208 38 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 38 I C 2.027 178.091 176.117 -0.089 0.000 1.097 38 I CA 1.724 63.016 61.300 -0.014 0.000 1.363 38 I CB -0.532 37.498 38.000 0.049 0.000 1.051 38 I HN 0.657 nan 8.210 nan 0.000 0.413 39 E N -0.464 119.700 120.200 -0.060 0.000 2.058 39 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 39 E C 2.341 178.884 176.600 -0.095 0.000 0.997 39 E CA 1.605 57.959 56.400 -0.077 0.000 0.801 39 E CB -0.300 29.382 29.700 -0.029 0.000 0.746 39 E HN 0.532 nan 8.360 nan 0.000 0.450 40 S N -0.171 115.492 115.700 -0.062 0.000 2.370 40 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 40 S C 1.946 176.498 174.600 -0.081 0.000 1.033 40 S CA 1.593 59.761 58.200 -0.053 0.000 1.011 40 S CB -0.163 63.019 63.200 -0.031 0.000 0.852 40 S HN 0.322 nan 8.310 nan 0.000 0.457 41 Q N -0.195 119.545 119.800 -0.100 0.000 2.167 41 Q HA 0.013 4.353 4.340 -0.000 0.000 0.202 41 Q C 2.174 178.064 176.000 -0.183 0.000 0.970 41 Q CA 1.308 57.053 55.803 -0.096 0.000 0.855 41 Q CB -0.186 28.522 28.738 -0.050 0.000 0.911 41 Q HN 0.602 nan 8.270 nan 0.000 0.438 42 I N 0.785 121.097 120.570 -0.430 0.000 2.202 42 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 42 I C 1.665 177.472 176.117 -0.517 0.000 1.091 42 I CA 1.162 61.958 61.300 -0.839 0.000 1.368 42 I CB -0.276 37.152 38.000 -0.953 0.000 1.058 42 I HN 0.230 nan 8.210 nan 0.000 0.410 43 N N 0.575 119.148 118.700 -0.210 0.000 2.104 43 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 43 N C 1.955 177.467 175.510 0.003 0.000 1.024 43 N CA 1.320 54.358 53.050 -0.019 0.000 0.853 43 N CB -0.294 38.200 38.487 0.012 0.000 1.008 43 N HN 0.396 nan 8.380 nan 0.000 0.424 44 G N 0.399 109.176 108.800 -0.037 0.000 2.402 44 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 44 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 44 G C 1.555 176.459 174.900 0.007 0.000 1.162 44 G CA 0.821 45.915 45.100 -0.010 0.000 0.777 44 G HN 0.382 nan 8.290 nan 0.000 0.539 45 A N 0.624 123.436 122.820 -0.014 0.000 1.902 45 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 45 A C 2.139 179.791 177.584 0.113 0.000 1.181 45 A CA 1.454 53.506 52.037 0.026 0.000 0.623 45 A CB -0.544 18.511 19.000 0.091 0.000 0.818 45 A HN 0.251 nan 8.150 nan 0.000 0.443 46 F N 0.905 120.937 119.950 0.136 0.000 2.171 46 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 46 F C 2.032 177.844 175.800 0.021 0.000 1.090 46 F CA 0.972 59.030 58.000 0.096 0.000 1.293 46 F CB -0.934 38.128 39.000 0.104 0.000 1.013 46 F HN 0.227 nan 8.300 nan 0.000 0.486 47 D N 0.224 120.732 120.400 0.179 0.000 2.104 47 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 47 D C 1.297 177.631 176.300 0.056 0.000 0.994 47 D CA 0.909 54.957 54.000 0.081 0.000 0.830 47 D CB -0.504 40.324 40.800 0.047 0.000 0.959 47 D HN 0.387 nan 8.370 nan 0.000 0.452 51 R N 1.510 121.995 120.500 -0.025 0.000 2.083 51 R HA -0.038 4.302 4.340 -0.000 0.000 0.237 51 R C 2.295 178.570 176.300 -0.041 0.000 1.137 51 R CA 1.711 57.794 56.100 -0.029 0.000 0.951 51 R CB -0.092 30.201 30.300 -0.012 0.000 0.851 51 R HN 0.006 nan 8.270 nan 0.000 0.434 52 R N 0.305 120.786 120.500 -0.032 0.000 2.066 52 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 52 R C 2.342 178.588 176.300 -0.089 0.000 1.131 52 R CA 1.202 57.279 56.100 -0.038 0.000 0.955 52 R CB -0.297 29.998 30.300 -0.009 0.000 0.851 52 R HN 0.181 nan 8.270 nan 0.000 0.432 53 L N -0.065 121.099 121.223 -0.098 0.000 2.131 53 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 53 L C 2.468 179.221 176.870 -0.195 0.000 1.092 53 L CA 1.047 55.787 54.840 -0.166 0.000 0.759 53 L CB -0.444 41.524 42.059 -0.153 0.000 0.903 53 L HN 0.271 nan 8.230 nan 0.000 0.435 54 A N -0.079 122.655 122.820 -0.143 0.000 2.067 54 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 54 A C 2.212 179.706 177.584 -0.149 0.000 1.158 54 A CA 0.877 52.833 52.037 -0.134 0.000 0.661 54 A CB -0.533 18.410 19.000 -0.094 0.000 0.801 54 A HN 0.379 nan 8.150 nan 0.000 0.452 55 L N -0.330 120.791 121.223 -0.170 0.000 2.187 55 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 55 L C 1.747 178.427 176.870 -0.316 0.000 1.100 55 L CA 1.473 56.185 54.840 -0.213 0.000 0.765 55 L CB -0.361 41.550 42.059 -0.246 0.000 0.904 55 L HN 0.453 nan 8.230 nan 0.000 0.437 56 V N -4.321 115.385 119.914 -0.347 0.000 3.176 56 V HA 0.544 4.664 4.120 -0.000 0.000 0.332 56 V C 1.074 177.022 176.094 -0.244 0.000 1.414 56 V CA 0.088 62.194 62.300 -0.324 0.000 1.133 56 V CB -0.156 31.434 31.823 -0.390 0.000 1.088 56 V HN 0.403 nan 8.190 nan 0.000 0.473 57 G N 0.983 109.663 108.800 -0.201 0.000 2.160 57 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.251 57 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.251 57 G C -0.187 174.594 174.900 -0.198 0.000 1.008 57 G CA 0.727 45.728 45.100 -0.165 0.000 0.724 57 G HN 0.602 nan 8.290 nan 0.000 0.514 58 L N -0.035 121.040 121.223 -0.247 0.000 2.332 58 L HA 0.878 5.217 4.340 -0.000 0.000 0.269 58 L C 0.999 177.753 176.870 -0.194 0.000 1.016 58 L CA -0.374 54.315 54.840 -0.252 0.000 0.809 58 L CB 1.988 43.830 42.059 -0.362 0.000 1.280 58 L HN 0.391 nan 8.230 nan 0.000 0.447 59 T N -2.978 111.471 114.554 -0.175 0.000 2.858 59 T HA 0.416 4.766 4.350 -0.000 0.000 0.285 59 T C 0.941 175.541 174.700 -0.167 0.000 1.052 59 T CA -0.858 61.144 62.100 -0.164 0.000 1.009 59 T CB 0.863 69.640 68.868 -0.152 0.000 1.241 59 T HN 0.432 nan 8.240 nan 0.000 0.542 60 L N 0.387 121.475 121.223 -0.225 0.000 2.349 60 L HA -0.085 4.255 4.340 -0.000 0.000 0.220 60 L C 2.361 179.161 176.870 -0.116 0.000 1.130 60 L CA 1.303 55.975 54.840 -0.280 0.000 0.791 60 L CB -0.577 41.041 42.059 -0.735 0.000 0.918 60 L HN 0.770 nan 8.230 nan 0.000 0.444 61 D N 0.480 120.813 120.400 -0.112 0.000 2.218 61 D HA -0.140 4.500 4.640 -0.000 0.000 0.204 61 D C 1.940 178.227 176.300 -0.022 0.000 0.976 61 D CA 1.305 55.271 54.000 -0.056 0.000 0.853 61 D CB 0.378 41.129 40.800 -0.082 0.000 0.939 61 D HN 0.331 nan 8.370 nan 0.000 0.481 62 A N -0.054 122.740 122.820 -0.043 0.000 2.251 62 A HA 0.137 4.457 4.320 -0.000 0.000 0.209 62 A C 0.906 178.510 177.584 0.034 0.000 1.187 62 A CA -0.133 51.890 52.037 -0.023 0.000 0.823 62 A CB 0.275 19.208 19.000 -0.111 0.000 0.846 62 A HN 0.024 nan 8.150 nan 0.000 0.486 63 V N 1.600 121.550 119.914 0.061 0.000 2.479 63 V HA 0.082 4.202 4.120 -0.000 0.000 0.281 63 V C 1.578 177.740 176.094 0.115 0.000 1.031 63 V CA 0.669 63.037 62.300 0.113 0.000 1.038 63 V CB 0.976 32.917 31.823 0.196 0.000 0.981 63 V HN 0.439 nan 8.190 nan 0.000 0.478 64 V N 1.308 121.286 119.914 0.108 0.000 3.263 64 V HA 0.330 4.449 4.120 -0.000 0.000 0.248 64 V C 0.447 176.589 176.094 0.079 0.000 1.145 64 V CA 0.646 63.000 62.300 0.091 0.000 1.107 64 V CB 0.486 32.373 31.823 0.106 0.000 0.797 64 V HN 0.767 nan 8.190 nan 0.000 0.467 68 C N 2.763 122.093 119.300 0.051 0.000 2.298 68 C HA 0.646 5.106 4.460 -0.000 0.000 0.323 68 C C 0.277 175.216 174.990 -0.084 0.000 1.284 68 C CA -0.778 58.197 59.018 -0.071 0.000 1.577 68 C CB -0.161 27.711 27.740 0.220 0.000 2.249 68 C HN 0.376 nan 8.230 nan 0.000 0.497 69 L N 3.309 124.321 121.223 -0.353 0.000 2.296 69 L HA 0.623 4.963 4.340 -0.000 0.000 0.286 69 L C -0.743 176.074 176.870 -0.088 0.000 1.023 69 L CA -0.104 54.679 54.840 -0.094 0.000 0.812 69 L CB 0.796 42.870 42.059 0.026 0.000 1.223 69 L HN 0.546 nan 8.230 nan 0.000 0.421 70 F N 1.503 121.535 119.950 0.138 0.000 2.520 70 F HA 0.433 4.960 4.527 -0.000 0.000 0.322 70 F C 1.168 177.048 175.800 0.132 0.000 1.103 70 F CA -0.718 57.436 58.000 0.257 0.000 0.926 70 F CB 2.075 41.195 39.000 0.200 0.000 1.154 70 F HN 0.430 nan 8.300 nan 0.000 0.453 71 R N 0.546 121.316 120.500 0.451 0.000 2.092 71 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 71 R C -0.376 176.050 176.300 0.209 0.000 1.119 71 R CA 1.446 57.689 56.100 0.238 0.000 0.970 71 R CB 0.037 30.529 30.300 0.319 0.000 0.864 71 R HN 0.639 nan 8.270 nan 0.000 0.440 72 D N -0.158 120.420 120.400 0.297 0.000 2.469 72 D HA 0.015 4.655 4.640 -0.000 0.000 0.251 72 D C 0.332 176.718 176.300 0.144 0.000 1.173 72 D CA -0.284 53.854 54.000 0.230 0.000 0.882 72 D CB 2.038 42.973 40.800 0.226 0.000 1.129 72 D HN -0.096 nan 8.370 nan 0.000 0.549 73 V N 4.507 124.402 119.914 -0.033 0.000 2.913 73 V HA -0.086 4.034 4.120 -0.000 0.000 0.260 73 V C 1.060 176.814 176.094 -0.568 0.000 1.098 73 V CA 1.073 63.105 62.300 -0.447 0.000 1.121 73 V CB -0.459 31.140 31.823 -0.373 0.000 0.714 73 V HN 0.613 nan 8.190 nan 0.000 0.487 74 W N -0.043 121.123 121.300 -0.223 0.000 2.632 74 W HA -0.032 4.628 4.660 -0.000 0.000 0.248 74 W C 1.907 178.319 176.519 -0.179 0.000 1.259 74 W CA 0.476 57.719 57.345 -0.171 0.000 1.288 74 W CB -0.474 28.935 29.460 -0.085 0.000 1.136 74 W HN 0.273 nan 8.180 nan 0.000 0.640 75 N N 0.378 119.037 118.700 -0.069 0.000 2.461 75 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 75 N C 1.461 176.898 175.510 -0.122 0.000 1.134 75 N CA 0.549 53.598 53.050 -0.002 0.000 0.878 75 N CB -0.299 38.328 38.487 0.235 0.000 0.972 75 N HN 0.261 nan 8.380 nan 0.000 0.456 76 I N 1.703 121.991 120.570 -0.471 0.000 2.143 76 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 76 I C -0.684 175.416 176.117 -0.028 0.000 1.068 76 I CA 1.633 62.768 61.300 -0.276 0.000 1.326 76 I CB -1.239 36.566 38.000 -0.324 0.000 1.028 76 I HN 0.079 nan 8.210 nan 0.000 0.412 77 P HA -0.050 nan 4.420 nan 0.000 0.220 77 P C 0.744 178.065 177.300 0.035 0.000 1.148 77 P CA 0.792 63.900 63.100 0.013 0.000 0.803 77 P CB -0.048 31.666 31.700 0.024 0.000 0.782 84 K N 1.688 122.169 120.400 0.134 0.000 2.148 84 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 84 K C 1.464 178.186 176.600 0.204 0.000 1.050 84 K CA 1.272 57.673 56.287 0.190 0.000 0.942 84 K CB 0.047 32.590 32.500 0.072 0.000 0.724 84 K HN 0.378 nan 8.250 nan 0.000 0.446 85 E N 0.377 120.674 120.200 0.161 0.000 2.107 85 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 85 E C 1.895 178.557 176.600 0.104 0.000 0.982 85 E CA 0.906 57.377 56.400 0.118 0.000 0.809 85 E CB 0.204 29.964 29.700 0.100 0.000 0.756 85 E HN 0.248 nan 8.360 nan 0.000 0.459 86 R N -1.084 119.497 120.500 0.136 0.000 2.250 86 R HA 0.121 4.461 4.340 -0.000 0.000 0.194 86 R C 1.291 177.518 176.300 -0.121 0.000 0.927 86 R CA 0.042 56.136 56.100 -0.009 0.000 1.052 86 R CB 0.290 30.544 30.300 -0.077 0.000 1.055 86 R HN 0.044 nan 8.270 nan 0.000 0.537 87 F N 2.846 122.784 119.950 -0.020 0.000 2.765 87 F HA 0.084 4.611 4.527 -0.000 0.000 0.302 87 F C 0.295 176.040 175.800 -0.092 0.000 1.111 87 F CA -0.349 57.625 58.000 -0.043 0.000 1.359 87 F CB -0.239 38.796 39.000 0.059 0.000 1.097 87 F HN 0.081 nan 8.300 nan 0.000 0.577 88 N N 0.536 119.282 118.700 0.077 0.000 2.844 88 N HA -0.275 4.465 4.740 -0.000 0.000 0.298 88 N C 1.100 176.539 175.510 -0.119 0.000 1.063 88 N CA 0.732 53.783 53.050 0.002 0.000 0.818 88 N CB -1.201 37.271 38.487 -0.025 0.000 0.971 88 N HN 0.607 nan 8.380 nan 0.000 0.596 89 G N 0.364 109.014 108.800 -0.249 0.000 2.184 89 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.264 89 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.264 89 G C 0.083 174.511 174.900 -0.786 0.000 0.975 89 G CA 0.563 45.376 45.100 -0.478 0.000 0.642 89 G HN 0.741 nan 8.290 nan 0.000 0.536 90 R N -0.048 120.014 120.500 -0.730 0.000 2.358 90 R HA 0.534 4.874 4.340 -0.000 0.000 0.309 90 R C -1.145 174.951 176.300 -0.340 0.000 1.026 90 R CA -0.576 55.253 56.100 -0.452 0.000 0.909 90 R CB 0.763 30.961 30.300 -0.171 0.000 1.153 90 R HN 0.226 nan 8.270 nan 0.000 0.515 91 Y N 2.376 122.680 120.300 0.006 0.000 2.409 91 Y HA 0.442 4.992 4.550 -0.000 0.000 0.339 91 Y C -1.584 174.268 175.900 -0.080 0.000 1.033 91 Y CA -3.015 55.025 58.100 -0.099 0.000 1.094 91 Y CB 0.468 38.850 38.460 -0.131 0.000 1.210 91 Y HN 0.437 nan 8.280 nan 0.000 0.456 92 P HA 0.447 nan 4.420 nan 0.000 0.278 92 P C -0.871 176.443 177.300 0.023 0.000 1.266 92 P CA -0.658 62.459 63.100 0.030 0.000 0.807 92 P CB 0.842 32.555 31.700 0.021 0.000 1.094 93 A N 1.370 124.209 122.820 0.031 0.000 2.407 93 A HA 0.539 4.859 4.320 -0.000 0.000 0.248 93 A C 0.589 178.187 177.584 0.025 0.000 1.082 93 A CA -0.084 51.968 52.037 0.025 0.000 0.785 93 A CB -0.098 18.919 19.000 0.029 0.000 1.020 93 A HN 0.763 nan 8.150 nan 0.000 0.489 94 R N 0.251 120.764 120.500 0.022 0.000 2.733 94 R HA 0.703 5.043 4.340 -0.000 0.000 0.272 94 R C -1.367 174.957 176.300 0.039 0.000 1.029 94 R CA -1.000 55.124 56.100 0.039 0.000 0.888 94 R CB 1.253 31.581 30.300 0.046 0.000 1.251 94 R HN 0.756 nan 8.270 nan 0.000 0.464 95 K N 0.414 120.848 120.400 0.057 0.000 2.482 95 K HA 0.616 4.936 4.320 -0.000 0.000 0.257 95 K C -1.368 175.290 176.600 0.095 0.000 0.969 95 K CA -0.942 55.377 56.287 0.053 0.000 0.842 95 K CB 2.509 35.030 32.500 0.034 0.000 1.359 95 K HN 0.484 nan 8.250 nan 0.000 0.441 96 S N 1.200 116.956 115.700 0.093 0.000 2.513 96 S HA 0.608 5.078 4.470 -0.000 0.000 0.299 96 S C -0.808 173.853 174.600 0.101 0.000 1.087 96 S CA -0.775 57.532 58.200 0.178 0.000 1.012 96 S CB 0.652 63.972 63.200 0.200 0.000 1.044 96 S HN 0.515 nan 8.310 nan 0.000 0.485 97 I N 1.967 122.629 120.570 0.154 0.000 2.582 97 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 97 I C -0.323 175.853 176.117 0.100 0.000 1.066 97 I CA -0.501 60.838 61.300 0.066 0.000 1.053 97 I CB 2.181 40.197 38.000 0.027 0.000 1.241 97 I HN 0.490 nan 8.210 nan 0.000 0.421 98 Q N 3.987 123.799 119.800 0.019 0.000 2.274 98 Q HA 0.522 4.862 4.340 -0.000 0.000 0.256 98 Q C -0.892 175.059 176.000 -0.082 0.000 0.927 98 Q CA -0.074 55.734 55.803 0.008 0.000 0.939 98 Q CB 1.536 30.266 28.738 -0.012 0.000 1.201 98 Q HN 0.706 nan 8.270 nan 0.000 0.426 99 T N 2.350 116.784 114.554 -0.201 0.000 2.894 99 T HA 0.264 4.614 4.350 -0.000 0.000 0.309 99 T C -1.211 173.176 174.700 -0.521 0.000 1.208 99 T CA -0.761 61.141 62.100 -0.329 0.000 1.016 99 T CB 1.364 70.015 68.868 -0.361 0.000 1.192 99 T HN 0.576 nan 8.240 nan 0.000 0.491 100 E N 1.733 121.712 120.200 -0.369 0.000 2.390 100 E HA 0.357 4.707 4.350 -0.000 0.000 0.261 100 E C -0.768 175.527 176.600 -0.509 0.000 1.076 100 E CA 0.148 56.346 56.400 -0.337 0.000 0.905 100 E CB 0.438 30.058 29.700 -0.133 0.000 0.984 100 E HN 0.443 nan 8.360 nan 0.000 0.427 101 F N -0.637 119.303 119.950 -0.017 0.000 2.507 101 F HA 0.373 4.899 4.527 -0.000 0.000 0.327 101 F C 0.883 176.648 175.800 -0.058 0.000 1.068 101 F CA -1.073 56.901 58.000 -0.043 0.000 0.965 101 F CB 1.158 40.152 39.000 -0.010 0.000 1.192 101 F HN 0.438 nan 8.300 nan 0.000 0.476 102 A N 1.721 124.585 122.820 0.073 0.000 2.810 102 A HA 0.218 4.538 4.320 -0.000 0.000 0.247 102 A C -0.410 176.976 177.584 -0.331 0.000 1.576 102 A CA 0.413 52.384 52.037 -0.111 0.000 1.294 102 A CB -1.487 17.410 19.000 -0.171 0.000 0.976 102 A HN 0.662 nan 8.150 nan 0.000 0.631 103 H N -0.120 119.002 119.070 0.087 0.000 3.046 103 H HA 0.209 4.765 4.556 -0.000 0.000 0.361 103 H C -0.483 174.874 175.328 0.049 0.000 1.235 103 H CA -0.653 55.410 56.048 0.024 0.000 1.146 103 H CB 1.068 30.777 29.762 -0.088 0.000 1.859 103 H HN 0.699 nan 8.280 nan 0.000 0.548 104 H N 0.247 119.435 119.070 0.198 0.000 2.790 104 H HA 0.294 4.850 4.556 -0.000 0.000 0.358 104 H C 0.129 175.537 175.328 0.133 0.000 1.103 104 H CA 0.183 56.310 56.048 0.132 0.000 1.426 104 H CB 1.001 30.819 29.762 0.093 0.000 1.424 104 H HN 0.666 nan 8.280 nan 0.000 0.599 105 G N 0.779 109.717 108.800 0.229 0.000 2.829 105 G HA2 0.467 4.427 3.960 -0.000 0.000 0.173 105 G HA3 0.467 4.427 3.960 -0.000 0.000 0.173 105 G C 0.343 175.381 174.900 0.229 0.000 1.476 105 G CA -0.180 45.026 45.100 0.177 0.000 1.072 105 G HN 1.118 nan 8.290 nan 0.000 0.577 106 G N -0.514 108.381 108.800 0.159 0.000 2.601 106 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.252 106 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.252 106 G C -2.477 172.503 174.900 0.133 0.000 1.294 106 G CA -0.085 45.095 45.100 0.133 0.000 0.912 106 G HN 0.763 nan 8.290 nan 0.000 0.574 107 P HA 0.420 nan 4.420 nan 0.000 0.263 107 P C 0.154 177.533 177.300 0.133 0.000 1.195 107 P CA 0.736 63.892 63.100 0.093 0.000 0.762 107 P CB 0.399 32.137 31.700 0.064 0.000 0.799 108 Q N -0.245 119.612 119.800 0.097 0.000 2.481 108 Q HA -0.181 4.159 4.340 -0.000 0.000 0.258 108 Q C 0.801 176.840 176.000 0.066 0.000 0.961 108 Q CA 1.421 57.278 55.803 0.090 0.000 1.121 108 Q CB -2.303 26.503 28.738 0.113 0.000 1.503 108 Q HN 0.712 nan 8.270 nan 0.000 0.544 109 G N -0.557 108.266 108.800 0.037 0.000 2.547 109 G HA2 0.529 4.489 3.960 -0.000 0.000 0.291 109 G HA3 0.529 4.489 3.960 -0.000 0.000 0.291 109 G C -0.759 174.053 174.900 -0.148 0.000 1.211 109 G CA -0.719 44.286 45.100 -0.157 0.000 0.950 109 G HN 0.167 nan 8.290 nan 0.000 0.504 110 L N 0.002 121.105 121.223 -0.199 0.000 2.319 110 L HA 0.407 4.747 4.340 -0.000 0.000 0.280 110 L C 0.580 177.417 176.870 -0.056 0.000 1.099 110 L CA 0.122 54.835 54.840 -0.212 0.000 0.828 110 L CB 0.712 42.551 42.059 -0.367 0.000 1.150 110 L HN 0.467 nan 8.230 nan 0.000 0.442 111 L N 5.147 126.352 121.223 -0.029 0.000 2.642 111 L HA 0.367 4.706 4.340 -0.000 0.000 0.233 111 L C -0.394 176.642 176.870 0.277 0.000 1.077 111 L CA -0.083 54.863 54.840 0.177 0.000 0.879 111 L CB 0.216 42.364 42.059 0.149 0.000 1.151 111 L HN 0.534 nan 8.230 nan 0.000 0.495 112 F N 0.553 120.373 119.950 -0.218 0.000 2.650 112 F HA 0.491 5.018 4.527 -0.000 0.000 0.310 112 F C -1.420 174.155 175.800 -0.375 0.000 1.112 112 F CA -0.470 57.368 58.000 -0.271 0.000 0.986 112 F CB 1.565 40.369 39.000 -0.326 0.000 1.285 112 F HN -0.179 nan 8.300 nan 0.000 0.440 113 Q N 3.507 122.696 119.800 -1.019 0.000 2.456 113 Q HA 0.796 5.136 4.340 -0.000 0.000 0.284 113 Q C -1.944 173.423 176.000 -1.055 0.000 1.061 113 Q CA -1.335 54.002 55.803 -0.776 0.000 0.799 113 Q CB 3.403 31.924 28.738 -0.361 0.000 1.445 113 Q HN 0.569 nan 8.270 nan 0.000 0.411 114 V N 1.368 120.972 119.914 -0.516 0.000 2.888 114 V HA 0.533 4.653 4.120 -0.000 0.000 0.309 114 V C -1.897 174.185 176.094 -0.019 0.000 1.114 114 V CA -0.382 61.756 62.300 -0.270 0.000 0.940 114 V CB 2.170 33.954 31.823 -0.065 0.000 1.021 114 V HN 0.966 nan 8.190 nan 0.000 0.426 115 D N 3.786 124.210 120.400 0.040 0.000 2.585 115 D HA 0.913 5.553 4.640 -0.000 0.000 0.254 115 D C -0.123 176.245 176.300 0.113 0.000 1.067 115 D CA -0.057 53.995 54.000 0.087 0.000 1.090 115 D CB 1.968 42.828 40.800 0.099 0.000 1.408 115 D HN 1.061 nan 8.370 nan 0.000 0.554 116 G N -1.647 107.224 108.800 0.118 0.000 2.488 116 G HA2 0.515 4.475 3.960 -0.000 0.000 0.301 116 G HA3 0.515 4.475 3.960 -0.000 0.000 0.301 116 G C -1.918 173.033 174.900 0.085 0.000 1.339 116 G CA -0.572 44.597 45.100 0.114 0.000 0.803 116 G HN 0.561 nan 8.290 nan 0.000 0.482 117 V N 0.054 119.999 119.914 0.052 0.000 2.638 117 V HA 0.824 4.944 4.120 -0.000 0.000 0.306 117 V C 0.308 176.438 176.094 0.060 0.000 1.052 117 V CA -0.178 62.097 62.300 -0.043 0.000 0.885 117 V CB 1.139 32.904 31.823 -0.097 0.000 0.999 117 V HN 1.518 nan 8.190 nan 0.000 0.424 118 A N 3.719 126.593 122.820 0.089 0.000 2.350 118 A HA 0.935 5.255 4.320 -0.000 0.000 0.318 118 A C -1.770 175.946 177.584 0.219 0.000 1.132 118 A CA -0.635 51.480 52.037 0.131 0.000 0.811 118 A CB 1.746 20.767 19.000 0.036 0.000 1.313 118 A HN 0.975 nan 8.150 nan 0.000 0.454 119 Y N 0.296 120.570 120.300 -0.044 0.000 2.442 119 Y HA 0.634 5.183 4.550 -0.000 0.000 0.344 119 Y C -0.385 175.433 175.900 -0.137 0.000 0.976 119 Y CA -0.346 57.625 58.100 -0.214 0.000 1.040 119 Y CB 2.147 40.398 38.460 -0.348 0.000 1.228 119 Y HN 0.730 nan 8.280 nan 0.000 0.451 120 S N 6.115 121.384 115.700 -0.719 0.000 2.668 120 S HA 0.310 4.780 4.470 -0.000 0.000 0.277 120 S C -1.665 172.407 174.600 -0.881 0.000 1.170 120 S CA -0.920 56.891 58.200 -0.649 0.000 0.994 120 S CB 0.648 63.618 63.200 -0.382 0.000 1.051 120 S HN 0.708 nan 8.310 nan 0.000 0.484 121 K N 4.633 124.574 120.400 -0.766 0.000 2.349 121 K HA 0.226 4.546 4.320 -0.000 0.000 0.288 121 K C -0.102 176.286 176.600 -0.353 0.000 1.058 121 K CA -0.253 55.748 56.287 -0.477 0.000 0.953 121 K CB 0.240 32.654 32.500 -0.143 0.000 0.997 121 K HN 0.710 nan 8.250 nan 0.000 0.477 122 H N 0.000 118.985 119.070 -0.142 0.000 2.539 122 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 122 H CA 0.000 56.009 56.048 -0.065 0.000 1.023 122 H CB 0.000 29.736 29.762 -0.043 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496