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 2dwm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPVAHVALPV PLPRTFDYLL PEGMTVKAGC RVRVPFGKQQ ERIGIVVSVS DATA SEQUENCE DASELPLNEL KAVVEVLDSE PVFTHSVWRL LLWAADYYHH PIGDVLFHAL DATA SEQUENCE PILLR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 P HA 0.516 nan 4.420 nan 0.000 0.291 2 P C -0.834 176.426 177.300 -0.067 0.000 1.341 2 P CA 0.150 63.228 63.100 -0.037 0.000 0.999 2 P CB 1.369 33.053 31.700 -0.027 0.000 1.501 3 V N 1.036 120.890 119.914 -0.099 0.000 2.407 3 V HA 0.671 4.790 4.120 -0.001 0.000 0.291 3 V C -0.138 175.788 176.094 -0.280 0.000 1.018 3 V CA -1.100 61.077 62.300 -0.204 0.000 0.842 3 V CB 1.487 33.153 31.823 -0.263 0.000 0.996 3 V HN 0.209 nan 8.190 nan 0.000 0.426 4 A N 4.171 126.848 122.820 -0.238 0.000 2.253 4 A HA 0.589 4.908 4.320 -0.001 0.000 0.316 4 A C -0.112 177.339 177.584 -0.223 0.000 1.327 4 A CA -0.491 51.444 52.037 -0.170 0.000 0.917 4 A CB -0.050 18.904 19.000 -0.078 0.000 1.162 4 A HN 0.867 nan 8.150 nan 0.000 0.535 5 H N 2.306 121.381 119.070 0.008 0.000 2.864 5 H HA 0.288 4.843 4.556 -0.002 0.000 0.281 5 H C -0.437 174.898 175.328 0.011 0.000 1.093 5 H CA 0.234 56.289 56.048 0.012 0.000 1.453 5 H CB 0.801 30.573 29.762 0.016 0.000 1.462 5 H HN 0.327 nan 8.280 nan 0.000 0.480 6 V N 2.733 122.701 119.914 0.091 0.000 2.513 6 V HA 0.470 4.589 4.120 -0.001 0.000 0.299 6 V C 0.503 176.631 176.094 0.056 0.000 1.035 6 V CA -0.948 61.386 62.300 0.057 0.000 0.889 6 V CB 1.628 33.465 31.823 0.024 0.000 0.988 6 V HN 0.870 nan 8.190 nan 0.000 0.440 7 A N 5.623 128.470 122.820 0.045 0.000 2.293 7 A HA 0.932 5.251 4.320 -0.001 0.000 0.302 7 A C -0.773 176.826 177.584 0.025 0.000 1.119 7 A CA -0.420 51.640 52.037 0.038 0.000 0.823 7 A CB 0.589 19.610 19.000 0.033 0.000 1.097 7 A HN 0.788 nan 8.150 nan 0.000 0.491 8 L N 1.107 122.343 121.223 0.021 0.000 2.434 8 L HA 0.413 4.752 4.340 -0.001 0.000 0.260 8 L C -2.452 174.425 176.870 0.011 0.000 0.983 8 L CA -1.814 53.033 54.840 0.012 0.000 0.820 8 L CB 2.348 44.411 42.059 0.007 0.000 1.361 8 L HN 0.424 nan 8.230 nan 0.000 0.410 9 P HA 0.070 nan 4.420 nan 0.000 0.235 9 P C -0.307 176.996 177.300 0.004 0.000 1.765 9 P CA -0.185 62.919 63.100 0.006 0.000 1.034 9 P CB -0.322 31.380 31.700 0.003 0.000 1.984 10 V N 0.172 120.088 119.914 0.004 0.000 3.051 10 V HA 0.344 4.463 4.120 -0.001 0.000 0.306 10 V C -1.611 174.480 176.094 -0.006 0.000 1.083 10 V CA -1.825 60.473 62.300 -0.004 0.000 1.104 10 V CB -0.790 31.029 31.823 -0.008 0.000 1.027 10 V HN 0.175 nan 8.190 nan 0.000 0.483 11 P HA 0.167 nan 4.420 nan 0.000 0.271 11 P C 1.086 178.372 177.300 -0.023 0.000 1.244 11 P CA -0.420 62.669 63.100 -0.018 0.000 0.793 11 P CB 0.396 32.084 31.700 -0.019 0.000 0.984 12 L N 1.239 122.441 121.223 -0.036 0.000 2.035 12 L HA -0.118 4.221 4.340 -0.001 0.000 0.243 12 L C -1.083 175.764 176.870 -0.039 0.000 1.100 12 L CA 1.654 56.461 54.840 -0.056 0.000 0.835 12 L CB -1.350 40.672 42.059 -0.063 0.000 0.927 12 L HN 0.466 nan 8.230 nan 0.000 0.442 13 P HA 0.160 nan 4.420 nan 0.000 0.284 13 P C -1.487 175.819 177.300 0.009 0.000 1.432 13 P CA -0.456 62.642 63.100 -0.003 0.000 0.929 13 P CB 0.363 32.063 31.700 0.001 0.000 1.158 14 R N 1.437 121.944 120.500 0.013 0.000 2.357 14 R HA 0.379 4.718 4.340 -0.001 0.000 0.330 14 R C 0.025 176.324 176.300 -0.000 0.000 1.102 14 R CA -0.290 55.797 56.100 -0.022 0.000 0.974 14 R CB -0.315 29.982 30.300 -0.006 0.000 1.002 14 R HN 0.245 nan 8.270 nan 0.000 0.463 15 T N 2.281 116.798 114.554 -0.060 0.000 2.927 15 T HA 0.597 4.946 4.350 -0.001 0.000 0.286 15 T C -1.243 173.325 174.700 -0.221 0.000 1.040 15 T CA -0.740 61.390 62.100 0.050 0.000 1.010 15 T CB 0.791 69.744 68.868 0.141 0.000 1.177 15 T HN 0.413 nan 8.240 nan 0.000 0.546 16 F N 2.083 122.142 119.950 0.182 0.000 2.427 16 F HA 0.402 4.928 4.527 -0.002 0.000 0.348 16 F C 0.018 175.955 175.800 0.228 0.000 1.125 16 F CA -1.227 56.894 58.000 0.200 0.000 0.989 16 F CB 1.122 40.322 39.000 0.333 0.000 1.165 16 F HN 0.397 nan 8.300 nan 0.000 0.442 17 D N 2.775 123.261 120.400 0.142 0.000 2.351 17 D HA 0.234 4.873 4.640 -0.001 0.000 0.251 17 D C -0.852 175.418 176.300 -0.049 0.000 1.137 17 D CA 0.466 54.530 54.000 0.108 0.000 0.879 17 D CB 0.544 41.358 40.800 0.023 0.000 1.181 17 D HN 0.294 nan 8.370 nan 0.000 0.448 18 Y N 0.398 120.766 120.300 0.114 0.000 2.512 18 Y HA 0.373 4.922 4.550 -0.002 0.000 0.348 18 Y C -0.358 175.585 175.900 0.073 0.000 0.990 18 Y CA -1.250 56.910 58.100 0.099 0.000 1.033 18 Y CB 1.448 39.972 38.460 0.107 0.000 1.259 18 Y HN 0.182 nan 8.280 nan 0.000 0.461 19 L N 3.405 124.737 121.223 0.181 0.000 2.326 19 L HA 0.406 4.745 4.340 -0.001 0.000 0.278 19 L C -1.041 175.903 176.870 0.123 0.000 1.092 19 L CA -0.432 54.479 54.840 0.119 0.000 0.810 19 L CB 0.483 42.586 42.059 0.075 0.000 1.153 19 L HN 0.461 nan 8.230 nan 0.000 0.439 20 L N 6.957 128.235 121.223 0.092 0.000 2.313 20 L HA 0.356 4.695 4.340 -0.001 0.000 0.282 20 L C -1.751 175.153 176.870 0.056 0.000 1.092 20 L CA -1.301 53.582 54.840 0.072 0.000 0.831 20 L CB 0.452 42.546 42.059 0.058 0.000 1.159 20 L HN 0.575 nan 8.230 nan 0.000 0.442 21 P HA -0.006 nan 4.420 nan 0.000 0.271 21 P C -0.113 177.206 177.300 0.031 0.000 1.238 21 P CA -0.423 62.702 63.100 0.041 0.000 0.794 21 P CB 0.431 32.154 31.700 0.038 0.000 0.959 22 E N 0.974 121.189 120.200 0.026 0.000 2.406 22 E HA 0.104 4.453 4.350 -0.001 0.000 0.258 22 E C 0.917 177.527 176.600 0.017 0.000 1.043 22 E CA 0.915 57.328 56.400 0.020 0.000 0.929 22 E CB -0.733 28.977 29.700 0.018 0.000 0.969 22 E HN 0.755 nan 8.360 nan 0.000 0.462 23 G N 4.189 112.999 108.800 0.016 0.000 2.179 23 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.260 23 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.260 23 G C 0.322 175.229 174.900 0.012 0.000 0.977 23 G CA 0.444 45.552 45.100 0.012 0.000 0.641 23 G HN 0.576 nan 8.290 nan 0.000 0.533 24 M N 1.609 121.219 119.600 0.016 0.000 2.216 24 M HA 0.602 5.081 4.480 -0.001 0.000 0.356 24 M C -0.031 176.277 176.300 0.014 0.000 1.205 24 M CA 0.075 55.384 55.300 0.015 0.000 1.122 24 M CB 1.378 33.990 32.600 0.021 0.000 1.571 24 M HN 0.160 nan 8.290 nan 0.000 0.464 25 T N 5.491 120.050 114.554 0.008 0.000 2.840 25 T HA 0.688 5.038 4.350 -0.001 0.000 0.287 25 T C -1.380 173.319 174.700 -0.001 0.000 0.991 25 T CA -0.616 61.487 62.100 0.004 0.000 0.964 25 T CB 0.691 69.558 68.868 -0.001 0.000 0.954 25 T HN 0.659 nan 8.240 nan 0.000 0.438 26 V N 2.857 122.771 119.914 0.000 0.000 3.007 26 V HA 0.872 4.991 4.120 -0.001 0.000 0.311 26 V C -1.028 175.056 176.094 -0.017 0.000 1.120 26 V CA -1.214 61.081 62.300 -0.009 0.000 0.980 26 V CB 2.047 33.870 31.823 -0.001 0.000 1.033 26 V HN 0.998 nan 8.190 nan 0.000 0.429 27 K N 2.581 122.956 120.400 -0.042 0.000 2.378 27 K HA 0.921 5.240 4.320 -0.001 0.000 0.244 27 K C -0.093 176.439 176.600 -0.112 0.000 1.039 27 K CA -0.482 55.768 56.287 -0.061 0.000 0.863 27 K CB 2.154 34.612 32.500 -0.071 0.000 1.326 27 K HN 1.310 nan 8.250 nan 0.000 0.460 28 A N 0.068 122.798 122.820 -0.151 0.000 2.565 28 A HA 0.374 4.693 4.320 -0.001 0.000 0.237 28 A C 1.187 178.394 177.584 -0.630 0.000 1.053 28 A CA 1.083 52.939 52.037 -0.302 0.000 0.755 28 A CB -1.231 17.611 19.000 -0.263 0.000 0.980 28 A HN 1.259 nan 8.150 nan 0.000 0.506 29 G N 0.379 108.682 108.800 -0.830 0.000 2.157 29 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.239 29 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.239 29 G C 0.150 174.941 174.900 -0.182 0.000 0.982 29 G CA 0.070 44.697 45.100 -0.789 0.000 0.650 29 G HN 1.253 nan 8.290 nan 0.000 0.527 30 C N 0.390 119.617 119.300 -0.121 0.000 2.391 30 C HA 0.827 5.286 4.460 -0.001 0.000 0.339 30 C C 0.792 175.783 174.990 0.003 0.000 1.205 30 C CA -1.166 57.822 59.018 -0.050 0.000 1.937 30 C CB 1.152 28.857 27.740 -0.058 0.000 2.341 30 C HN 0.554 nan 8.230 nan 0.000 0.516 31 R N 1.051 121.550 120.500 -0.001 0.000 2.459 31 R HA 0.703 5.042 4.340 -0.001 0.000 0.281 31 R C -0.346 175.960 176.300 0.011 0.000 1.050 31 R CA -0.169 55.946 56.100 0.026 0.000 1.055 31 R CB 0.756 31.064 30.300 0.015 0.000 1.045 31 R HN 0.718 nan 8.270 nan 0.000 0.495 32 V N -1.379 118.541 119.914 0.011 0.000 3.114 32 V HA 0.588 4.708 4.120 -0.001 0.000 0.308 32 V C -0.548 175.513 176.094 -0.055 0.000 1.168 32 V CA -1.269 61.015 62.300 -0.027 0.000 1.015 32 V CB 2.151 33.948 31.823 -0.044 0.000 1.050 32 V HN 0.666 nan 8.190 nan 0.000 0.433 33 R N 0.841 121.302 120.500 -0.064 0.000 2.368 33 R HA 0.844 5.183 4.340 -0.001 0.000 0.302 33 R C -0.886 175.336 176.300 -0.129 0.000 1.002 33 R CA -0.263 55.792 56.100 -0.076 0.000 0.929 33 R CB 1.771 32.049 30.300 -0.037 0.000 1.073 33 R HN 1.083 nan 8.270 nan 0.000 0.464 34 V N 1.206 121.017 119.914 -0.173 0.000 3.114 34 V HA 0.656 4.775 4.120 -0.001 0.000 0.308 34 V C -2.854 173.259 176.094 0.032 0.000 1.168 34 V CA -2.652 59.513 62.300 -0.224 0.000 1.015 34 V CB 2.103 33.338 31.823 -0.979 0.000 1.050 34 V HN 0.635 nan 8.190 nan 0.000 0.433 35 P HA 0.619 nan 4.420 nan 0.000 0.276 35 P C -1.441 176.129 177.300 0.450 0.000 1.261 35 P CA -0.091 63.179 63.100 0.284 0.000 0.800 35 P CB 0.472 32.325 31.700 0.255 0.000 1.066 36 F N -0.705 119.316 119.950 0.118 0.000 2.713 36 F HA 0.536 5.062 4.527 -0.002 0.000 0.311 36 F C 0.301 176.126 175.800 0.042 0.000 1.141 36 F CA 0.354 58.401 58.000 0.079 0.000 0.939 36 F CB 1.050 40.055 39.000 0.008 0.000 1.325 36 F HN 0.659 nan 8.300 nan 0.000 0.453 37 G N 3.235 111.818 108.800 -0.362 0.000 2.719 37 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.454 37 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.454 37 G C 0.486 175.350 174.900 -0.060 0.000 1.353 37 G CA 0.425 45.409 45.100 -0.194 0.000 0.923 37 G HN 1.153 nan 8.290 nan 0.000 0.554 38 K N -0.333 120.042 120.400 -0.042 0.000 2.525 38 K HA 0.048 4.367 4.320 -0.001 0.000 0.192 38 K C 1.756 178.362 176.600 0.009 0.000 1.029 38 K CA 1.567 57.845 56.287 -0.015 0.000 1.029 38 K CB -0.122 32.367 32.500 -0.018 0.000 0.814 38 K HN 0.600 nan 8.250 nan 0.000 0.503 39 Q N 0.081 119.893 119.800 0.021 0.000 2.341 39 Q HA 0.029 4.368 4.340 -0.001 0.000 0.173 39 Q C 0.150 176.182 176.000 0.052 0.000 0.659 39 Q CA -0.046 55.777 55.803 0.033 0.000 0.776 39 Q CB 0.063 28.818 28.738 0.029 0.000 1.108 39 Q HN 0.371 nan 8.270 nan 0.000 0.538 40 Q N 1.232 121.073 119.800 0.067 0.000 2.382 40 Q HA 0.332 4.671 4.340 -0.001 0.000 0.229 40 Q C -0.554 175.507 176.000 0.102 0.000 1.006 40 Q CA -0.107 55.740 55.803 0.074 0.000 0.916 40 Q CB 0.953 29.730 28.738 0.065 0.000 1.235 40 Q HN 0.054 nan 8.270 nan 0.000 0.512 41 E N 0.357 120.594 120.200 0.061 0.000 2.239 41 E HA 0.596 4.946 4.350 -0.001 0.000 0.261 41 E C -0.593 175.999 176.600 -0.014 0.000 1.016 41 E CA -0.916 55.510 56.400 0.043 0.000 0.882 41 E CB 1.489 31.201 29.700 0.020 0.000 1.190 41 E HN 0.439 nan 8.360 nan 0.000 0.415 42 R N 0.121 120.580 120.500 -0.068 0.000 2.712 42 R HA 0.415 4.754 4.340 -0.001 0.000 0.272 42 R C -1.145 175.061 176.300 -0.157 0.000 1.032 42 R CA -0.726 55.281 56.100 -0.154 0.000 0.874 42 R CB 1.143 31.262 30.300 -0.303 0.000 1.256 42 R HN 0.423 nan 8.270 nan 0.000 0.468 43 I N 0.680 121.159 120.570 -0.151 0.000 2.392 43 I HA 0.532 4.701 4.170 -0.001 0.000 0.295 43 I C 0.640 176.737 176.117 -0.033 0.000 0.985 43 I CA -0.214 61.050 61.300 -0.060 0.000 1.221 43 I CB 1.901 39.924 38.000 0.039 0.000 1.366 43 I HN 0.729 nan 8.210 nan 0.000 0.467 44 G N 5.780 114.629 108.800 0.080 0.000 2.798 44 G HA2 0.810 4.769 3.960 -0.001 0.000 0.286 44 G HA3 0.810 4.769 3.960 -0.001 0.000 0.286 44 G C -1.310 173.792 174.900 0.337 0.000 1.389 44 G CA -0.553 44.701 45.100 0.256 0.000 0.894 44 G HN 0.433 nan 8.290 nan 0.000 0.488 45 I N 0.410 121.191 120.570 0.351 0.000 2.466 45 I HA 0.278 4.447 4.170 -0.001 0.000 0.289 45 I C -0.182 176.071 176.117 0.228 0.000 1.026 45 I CA -0.911 60.519 61.300 0.216 0.000 1.078 45 I CB 2.373 40.468 38.000 0.160 0.000 1.249 45 I HN 0.120 nan 8.210 nan 0.000 0.429 46 V N 6.991 126.998 119.914 0.156 0.000 2.655 46 V HA 0.024 4.143 4.120 -0.001 0.000 0.300 46 V C 0.935 177.178 176.094 0.248 0.000 1.044 46 V CA 0.007 62.404 62.300 0.161 0.000 1.095 46 V CB 1.364 33.237 31.823 0.083 0.000 0.952 46 V HN 0.618 nan 8.190 nan 0.000 0.485 47 V N 2.919 123.006 119.914 0.288 0.000 3.565 47 V HA 0.185 4.304 4.120 -0.001 0.000 0.260 47 V C 0.637 176.920 176.094 0.315 0.000 1.231 47 V CA 1.094 63.638 62.300 0.407 0.000 1.100 47 V CB -0.070 31.917 31.823 0.273 0.000 0.807 47 V HN 1.058 nan 8.190 nan 0.000 0.454 48 S N -1.638 114.179 115.700 0.195 0.000 2.688 48 S HA 0.558 5.027 4.470 -0.001 0.000 0.266 48 S C -1.475 173.188 174.600 0.105 0.000 1.061 48 S CA -0.656 57.628 58.200 0.139 0.000 0.844 48 S CB 2.079 65.362 63.200 0.139 0.000 1.103 48 S HN 0.007 nan 8.310 nan 0.000 0.471 49 V N 1.978 121.940 119.914 0.080 0.000 2.532 49 V HA 0.770 4.889 4.120 -0.001 0.000 0.294 49 V C 0.098 176.226 176.094 0.057 0.000 1.036 49 V CA 0.171 62.512 62.300 0.068 0.000 0.876 49 V CB 0.905 32.759 31.823 0.053 0.000 1.012 49 V HN 1.300 nan 8.190 nan 0.000 0.432 50 S N 1.924 117.658 115.700 0.056 0.000 2.798 50 S HA 0.551 5.021 4.470 -0.001 0.000 0.312 50 S C -0.003 174.620 174.600 0.039 0.000 1.122 50 S CA -0.613 57.614 58.200 0.044 0.000 0.949 50 S CB 2.328 65.554 63.200 0.042 0.000 1.235 50 S HN 0.520 nan 8.310 nan 0.000 0.552 51 D N 0.743 121.161 120.400 0.031 0.000 2.342 51 D HA 0.514 5.153 4.640 -0.001 0.000 0.221 51 D C -0.023 176.291 176.300 0.023 0.000 1.101 51 D CA 0.357 54.373 54.000 0.027 0.000 0.837 51 D CB 0.732 41.545 40.800 0.022 0.000 0.938 51 D HN 0.687 nan 8.370 nan 0.000 0.508 52 A N -0.110 122.725 122.820 0.025 0.000 2.515 52 A HA 0.594 4.913 4.320 -0.001 0.000 0.298 52 A C -0.697 176.899 177.584 0.019 0.000 1.059 52 A CA -0.599 51.449 52.037 0.019 0.000 0.698 52 A CB 2.068 21.077 19.000 0.014 0.000 1.289 52 A HN -0.048 nan 8.150 nan 0.000 0.404 53 S N 0.382 116.089 115.700 0.011 0.000 2.542 53 S HA 0.526 4.995 4.470 -0.001 0.000 0.293 53 S C -0.290 174.306 174.600 -0.006 0.000 1.089 53 S CA -0.291 57.912 58.200 0.005 0.000 0.961 53 S CB 1.724 64.926 63.200 0.002 0.000 1.062 53 S HN 0.612 nan 8.310 nan 0.000 0.483 54 E N 1.931 122.122 120.200 -0.015 0.000 2.296 54 E HA 0.385 4.734 4.350 -0.001 0.000 0.196 54 E C -1.156 175.430 176.600 -0.023 0.000 1.143 54 E CA 0.203 56.592 56.400 -0.018 0.000 1.145 54 E CB -0.116 29.572 29.700 -0.021 0.000 1.215 54 E HN 0.456 nan 8.360 nan 0.000 0.447 55 L N -0.587 120.623 121.223 -0.022 0.000 2.465 55 L HA 0.424 4.763 4.340 -0.001 0.000 0.257 55 L C -2.460 174.400 176.870 -0.017 0.000 0.988 55 L CA -2.526 52.300 54.840 -0.024 0.000 0.827 55 L CB 1.326 43.364 42.059 -0.036 0.000 1.397 55 L HN -0.183 nan 8.230 nan 0.000 0.410 56 P HA 0.006 nan 4.420 nan 0.000 0.258 56 P C 0.459 177.754 177.300 -0.009 0.000 1.172 56 P CA -0.050 63.044 63.100 -0.011 0.000 0.762 56 P CB 0.307 32.001 31.700 -0.011 0.000 0.764 57 L N 2.816 124.038 121.223 -0.002 0.000 2.549 57 L HA -0.128 4.211 4.340 -0.001 0.000 0.230 57 L C 1.947 178.819 176.870 0.004 0.000 1.162 57 L CA 1.513 56.355 54.840 0.003 0.000 0.834 57 L CB -1.136 40.928 42.059 0.009 0.000 0.947 57 L HN 0.497 nan 8.230 nan 0.000 0.452 58 N N 0.021 118.721 118.700 0.000 0.000 2.439 58 N HA -0.131 4.608 4.740 -0.001 0.000 0.176 58 N C 1.633 177.141 175.510 -0.004 0.000 1.029 58 N CA 0.506 53.556 53.050 0.001 0.000 0.886 58 N CB 0.308 38.796 38.487 0.001 0.000 1.057 58 N HN 0.484 nan 8.380 nan 0.000 0.437 59 E N 0.891 121.084 120.200 -0.011 0.000 2.516 59 E HA -0.033 4.316 4.350 -0.001 0.000 0.199 59 E C 0.177 176.759 176.600 -0.030 0.000 1.069 59 E CA 0.012 56.401 56.400 -0.018 0.000 0.876 59 E CB -0.093 29.594 29.700 -0.021 0.000 0.843 59 E HN 0.418 nan 8.360 nan 0.000 0.530 60 L N -0.406 120.798 121.223 -0.031 0.000 2.307 60 L HA 0.593 4.932 4.340 -0.001 0.000 0.284 60 L C -0.421 176.425 176.870 -0.039 0.000 1.023 60 L CA -1.321 53.483 54.840 -0.060 0.000 0.810 60 L CB 1.395 43.409 42.059 -0.075 0.000 1.231 60 L HN -0.309 nan 8.230 nan 0.000 0.423 61 K N 2.126 122.489 120.400 -0.062 0.000 2.285 61 K HA 0.436 4.756 4.320 -0.001 0.000 0.255 61 K C 0.084 176.739 176.600 0.092 0.000 1.000 61 K CA 0.452 56.750 56.287 0.019 0.000 0.887 61 K CB 0.427 32.957 32.500 0.050 0.000 0.997 61 K HN 0.852 nan 8.250 nan 0.000 0.510 62 A N 0.725 123.636 122.820 0.153 0.000 2.340 62 A HA 0.482 4.801 4.320 -0.001 0.000 0.331 62 A C -0.640 177.082 177.584 0.231 0.000 1.140 62 A CA -0.899 51.245 52.037 0.180 0.000 0.801 62 A CB 0.867 19.930 19.000 0.106 0.000 1.234 62 A HN 0.383 nan 8.150 nan 0.000 0.469 63 V N 2.059 122.099 119.914 0.209 0.000 2.928 63 V HA -0.014 4.105 4.120 -0.001 0.000 0.307 63 V C 1.447 177.581 176.094 0.068 0.000 1.105 63 V CA 0.456 62.822 62.300 0.109 0.000 1.223 63 V CB 0.906 32.766 31.823 0.061 0.000 0.930 63 V HN 0.724 nan 8.190 nan 0.000 0.499 64 V N 2.685 122.616 119.914 0.028 0.000 2.391 64 V HA 0.120 4.239 4.120 -0.001 0.000 0.237 64 V C 0.556 176.657 176.094 0.012 0.000 1.046 64 V CA 1.397 63.712 62.300 0.025 0.000 1.053 64 V CB -0.119 31.713 31.823 0.016 0.000 0.704 64 V HN 1.113 nan 8.190 nan 0.000 0.475 65 E N -0.719 119.480 120.200 -0.003 0.000 2.412 65 E HA 0.567 4.916 4.350 -0.001 0.000 0.279 65 E C -1.382 175.211 176.600 -0.012 0.000 0.984 65 E CA -0.745 55.653 56.400 -0.004 0.000 0.788 65 E CB 2.451 32.149 29.700 -0.003 0.000 1.277 65 E HN -0.011 nan 8.360 nan 0.000 0.455 66 V N 3.509 123.418 119.914 -0.009 0.000 2.357 66 V HA 0.276 4.395 4.120 -0.001 0.000 0.284 66 V C 0.293 176.379 176.094 -0.015 0.000 1.018 66 V CA -0.590 61.702 62.300 -0.013 0.000 0.841 66 V CB 0.613 32.429 31.823 -0.011 0.000 0.991 66 V HN 0.878 nan 8.190 nan 0.000 0.437 67 L N 3.720 124.933 121.223 -0.016 0.000 2.376 67 L HA 0.231 4.570 4.340 -0.001 0.000 0.219 67 L C 0.354 177.208 176.870 -0.027 0.000 1.133 67 L CA 0.665 55.494 54.840 -0.019 0.000 0.816 67 L CB -0.224 41.826 42.059 -0.016 0.000 0.933 67 L HN 0.636 nan 8.230 nan 0.000 0.449 68 D N -1.119 119.262 120.400 -0.031 0.000 2.362 68 D HA 0.230 4.869 4.640 -0.001 0.000 0.247 68 D C 0.407 176.685 176.300 -0.038 0.000 1.050 68 D CA -0.123 53.853 54.000 -0.041 0.000 0.839 68 D CB 2.312 43.080 40.800 -0.053 0.000 1.283 68 D HN -0.196 nan 8.370 nan 0.000 0.477 69 S N 0.795 116.473 115.700 -0.038 0.000 2.486 69 S HA 0.014 4.483 4.470 -0.001 0.000 0.220 69 S C 0.618 175.193 174.600 -0.042 0.000 1.011 69 S CA 0.083 58.263 58.200 -0.034 0.000 0.921 69 S CB 0.352 63.534 63.200 -0.029 0.000 0.785 69 S HN 0.639 nan 8.310 nan 0.000 0.517 70 E N 0.523 120.694 120.200 -0.049 0.000 2.383 70 E HA 0.455 4.804 4.350 -0.001 0.000 0.275 70 E C -3.461 173.097 176.600 -0.069 0.000 0.918 70 E CA -2.783 53.583 56.400 -0.057 0.000 0.764 70 E CB 0.969 30.641 29.700 -0.047 0.000 1.252 70 E HN -0.225 nan 8.360 nan 0.000 0.449 71 P HA -0.108 nan 4.420 nan 0.000 0.256 71 P C 0.709 177.974 177.300 -0.058 0.000 1.173 71 P CA 0.051 63.099 63.100 -0.087 0.000 0.768 71 P CB 0.755 32.387 31.700 -0.114 0.000 0.758 72 V N 4.730 124.582 119.914 -0.103 0.000 2.867 72 V HA -0.124 3.995 4.120 -0.001 0.000 0.260 72 V C 0.377 176.283 176.094 -0.312 0.000 1.099 72 V CA 1.502 63.662 62.300 -0.233 0.000 1.122 72 V CB -0.735 30.878 31.823 -0.350 0.000 0.708 72 V HN 0.239 nan 8.190 nan 0.000 0.490 73 F N -0.088 119.872 119.950 0.016 0.000 2.440 73 F HA 0.485 5.011 4.527 -0.001 0.000 0.328 73 F C 0.814 176.662 175.800 0.081 0.000 1.070 73 F CA -0.618 57.437 58.000 0.091 0.000 1.011 73 F CB 1.314 40.465 39.000 0.252 0.000 1.226 73 F HN -0.314 nan 8.300 nan 0.000 0.491 74 T N 0.259 114.997 114.554 0.307 0.000 2.910 74 T HA 0.041 4.390 4.350 -0.001 0.000 0.293 74 T C 0.938 175.795 174.700 0.261 0.000 1.015 74 T CA -0.053 62.177 62.100 0.217 0.000 1.094 74 T CB 0.656 69.620 68.868 0.161 0.000 0.968 74 T HN 0.609 nan 8.240 nan 0.000 0.521 75 H N 2.321 121.467 119.070 0.127 0.000 2.394 75 H HA -0.146 4.410 4.556 -0.001 0.000 0.297 75 H C 2.302 177.735 175.328 0.175 0.000 1.113 75 H CA 2.558 58.687 56.048 0.136 0.000 1.277 75 H CB -0.000 29.803 29.762 0.068 0.000 1.370 75 H HN 0.580 nan 8.280 nan 0.000 0.506 76 S N -1.354 114.409 115.700 0.105 0.000 2.348 76 S HA -0.093 4.376 4.470 -0.001 0.000 0.219 76 S C 2.372 177.001 174.600 0.049 0.000 1.033 76 S CA 0.989 59.210 58.200 0.035 0.000 0.974 76 S CB -0.810 62.419 63.200 0.050 0.000 0.868 76 S HN 0.187 nan 8.310 nan 0.000 0.459 77 V N 1.388 121.371 119.914 0.114 0.000 2.317 77 V HA -0.202 3.917 4.120 -0.001 0.000 0.251 77 V C 2.240 178.386 176.094 0.087 0.000 1.065 77 V CA 2.189 64.568 62.300 0.132 0.000 1.049 77 V CB -1.075 30.889 31.823 0.235 0.000 0.651 77 V HN 0.705 nan 8.190 nan 0.000 0.450 78 W N 1.035 122.296 121.300 -0.066 0.000 2.353 78 W HA -0.242 4.418 4.660 -0.001 0.000 0.319 78 W C 2.747 179.176 176.519 -0.149 0.000 1.207 78 W CA 2.197 59.440 57.345 -0.170 0.000 1.291 78 W CB -0.458 28.926 29.460 -0.126 0.000 1.159 78 W HN 0.141 nan 8.180 nan 0.000 0.478 79 R N 0.462 120.924 120.500 -0.064 0.000 2.133 79 R HA -0.246 4.093 4.340 -0.001 0.000 0.247 79 R C 2.457 178.698 176.300 -0.097 0.000 1.151 79 R CA 1.860 57.884 56.100 -0.125 0.000 0.971 79 R CB -0.869 29.362 30.300 -0.116 0.000 0.866 79 R HN 0.243 nan 8.270 nan 0.000 0.447 80 L N 0.997 122.187 121.223 -0.056 0.000 2.027 80 L HA -0.155 4.184 4.340 -0.001 0.000 0.206 80 L C 2.123 179.061 176.870 0.114 0.000 1.074 80 L CA 1.614 56.486 54.840 0.053 0.000 0.745 80 L CB -0.728 41.358 42.059 0.045 0.000 0.898 80 L HN 0.339 nan 8.230 nan 0.000 0.433 81 L N -0.754 120.415 121.223 -0.090 0.000 2.017 81 L HA -0.269 4.070 4.340 -0.001 0.000 0.208 81 L C 2.685 179.410 176.870 -0.243 0.000 1.073 81 L CA 0.900 55.631 54.840 -0.182 0.000 0.745 81 L CB -0.711 41.107 42.059 -0.402 0.000 0.894 81 L HN 0.277 nan 8.230 nan 0.000 0.432 82 L N -1.160 119.814 121.223 -0.416 0.000 2.079 82 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 82 L C 2.405 179.191 176.870 -0.139 0.000 1.081 82 L CA 1.984 56.605 54.840 -0.365 0.000 0.752 82 L CB -0.811 40.965 42.059 -0.472 0.000 0.896 82 L HN 0.531 nan 8.230 nan 0.000 0.433 83 W N 1.018 122.186 121.300 -0.220 0.000 2.418 83 W HA -0.142 4.518 4.660 -0.001 0.000 0.319 83 W C 2.673 179.117 176.519 -0.125 0.000 1.183 83 W CA 1.806 59.053 57.345 -0.163 0.000 1.327 83 W CB -0.543 28.817 29.460 -0.166 0.000 1.163 83 W HN 0.090 nan 8.180 nan 0.000 0.479 84 A N 1.375 124.057 122.820 -0.230 0.000 1.929 84 A HA -0.306 4.013 4.320 -0.001 0.000 0.221 84 A C 2.146 179.550 177.584 -0.300 0.000 1.211 84 A CA 3.535 55.307 52.037 -0.442 0.000 0.657 84 A CB -1.781 17.275 19.000 0.094 0.000 0.827 84 A HN 0.702 nan 8.150 nan 0.000 0.462 85 A N -1.059 121.658 122.820 -0.171 0.000 1.972 85 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 85 A C 1.967 179.411 177.584 -0.234 0.000 1.169 85 A CA 1.951 53.923 52.037 -0.108 0.000 0.635 85 A CB -0.464 18.483 19.000 -0.088 0.000 0.810 85 A HN 0.714 nan 8.150 nan 0.000 0.446 86 D N -2.128 118.070 120.400 -0.337 0.000 2.149 86 D HA -0.138 4.501 4.640 -0.001 0.000 0.206 86 D C 1.778 177.739 176.300 -0.566 0.000 0.967 86 D CA 0.983 54.752 54.000 -0.386 0.000 0.848 86 D CB -0.189 40.454 40.800 -0.263 0.000 0.998 86 D HN 0.418 nan 8.370 nan 0.000 0.474 87 Y N 0.500 120.275 120.300 -0.875 0.000 2.165 87 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 87 Y C 1.404 176.826 175.900 -0.797 0.000 1.155 87 Y CA 1.763 59.291 58.100 -0.952 0.000 1.164 87 Y CB -0.390 37.136 38.460 -1.555 0.000 0.978 87 Y HN 0.063 nan 8.280 nan 0.000 0.513 88 Y N -1.082 118.962 120.300 -0.427 0.000 2.468 88 Y HA 0.120 4.669 4.550 -0.002 0.000 0.268 88 Y C -0.027 175.563 175.900 -0.515 0.000 1.177 88 Y CA 0.070 57.915 58.100 -0.425 0.000 1.265 88 Y CB -0.336 37.874 38.460 -0.417 0.000 1.103 88 Y HN 0.167 nan 8.280 nan 0.000 0.522 89 H N -0.591 118.247 119.070 -0.388 0.000 2.672 89 H HA -0.213 4.342 4.556 -0.000 0.000 0.325 89 H C -0.894 174.281 175.328 -0.255 0.000 1.158 89 H CA 0.409 56.290 56.048 -0.278 0.000 1.134 89 H CB -2.251 27.381 29.762 -0.218 0.000 1.553 89 H HN 0.547 nan 8.280 nan 0.000 0.419 90 H N -0.626 118.467 119.070 0.039 0.000 2.538 90 H HA 0.330 4.885 4.556 -0.002 0.000 0.353 90 H C -2.189 173.152 175.328 0.022 0.000 1.109 90 H CA -2.569 53.505 56.048 0.045 0.000 1.192 90 H CB 1.497 31.288 29.762 0.048 0.000 1.555 90 H HN 0.060 nan 8.280 nan 0.000 0.518 91 P HA -0.114 nan 4.420 nan 0.000 0.258 91 P C 0.765 178.125 177.300 0.101 0.000 1.172 91 P CA 0.279 63.451 63.100 0.119 0.000 0.762 91 P CB 0.439 32.214 31.700 0.126 0.000 0.764 92 I N 4.752 125.360 120.570 0.063 0.000 2.194 92 I HA -0.210 3.959 4.170 -0.001 0.000 0.246 92 I C 2.046 178.206 176.117 0.072 0.000 1.093 92 I CA 2.322 63.635 61.300 0.022 0.000 1.355 92 I CB -1.044 36.957 38.000 0.001 0.000 1.046 92 I HN 0.472 nan 8.210 nan 0.000 0.413 93 G N -0.362 108.520 108.800 0.136 0.000 2.422 93 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.218 93 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.218 93 G C 1.541 176.563 174.900 0.203 0.000 1.146 93 G CA 0.941 46.165 45.100 0.207 0.000 0.769 93 G HN 0.493 nan 8.290 nan 0.000 0.547 94 D N 0.499 120.979 120.400 0.134 0.000 2.084 94 D HA -0.113 4.527 4.640 -0.001 0.000 0.196 94 D C 2.773 179.181 176.300 0.181 0.000 0.985 94 D CA 1.246 55.336 54.000 0.150 0.000 0.826 94 D CB -0.293 40.612 40.800 0.175 0.000 0.978 94 D HN 0.182 nan 8.370 nan 0.000 0.456 95 V N 1.558 121.547 119.914 0.125 0.000 2.233 95 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 95 V C 2.946 179.071 176.094 0.052 0.000 1.050 95 V CA 1.462 63.809 62.300 0.078 0.000 1.010 95 V CB -0.775 31.055 31.823 0.012 0.000 0.637 95 V HN 0.247 nan 8.190 nan 0.000 0.444 96 L N -1.221 119.997 121.223 -0.007 0.000 1.990 96 L HA -0.214 4.125 4.340 -0.001 0.000 0.213 96 L C 2.496 179.372 176.870 0.010 0.000 1.072 96 L CA 1.997 56.788 54.840 -0.081 0.000 0.755 96 L CB -0.732 41.239 42.059 -0.146 0.000 0.889 96 L HN 0.247 nan 8.230 nan 0.000 0.432 97 F N -1.291 118.675 119.950 0.027 0.000 2.259 97 F HA -0.135 4.392 4.527 -0.002 0.000 0.298 97 F C 2.685 178.435 175.800 -0.082 0.000 1.088 97 F CA 0.955 58.933 58.000 -0.037 0.000 1.358 97 F CB -0.442 38.463 39.000 -0.157 0.000 1.040 97 F HN 0.127 nan 8.300 nan 0.000 0.505 98 H N -0.787 118.403 119.070 0.200 0.000 2.436 98 H HA 0.130 4.686 4.556 -0.001 0.000 0.294 98 H C 2.277 177.663 175.328 0.097 0.000 1.048 98 H CA 1.120 57.237 56.048 0.115 0.000 1.353 98 H CB -0.429 29.369 29.762 0.060 0.000 1.414 98 H HN 0.247 nan 8.280 nan 0.000 0.536 99 A N 0.922 123.869 122.820 0.212 0.000 1.970 99 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 99 A C 2.435 180.136 177.584 0.195 0.000 1.170 99 A CA 0.514 52.662 52.037 0.186 0.000 0.645 99 A CB -0.557 18.547 19.000 0.173 0.000 0.816 99 A HN 0.233 nan 8.150 nan 0.000 0.447 100 L N 0.577 121.914 121.223 0.190 0.000 1.978 100 L HA -0.122 4.217 4.340 -0.001 0.000 0.218 100 L C -0.852 176.024 176.870 0.010 0.000 1.075 100 L CA 2.641 57.517 54.840 0.060 0.000 0.767 100 L CB -1.241 40.794 42.059 -0.039 0.000 0.890 100 L HN 0.175 nan 8.230 nan 0.000 0.434 101 P HA -0.073 nan 4.420 nan 0.000 0.228 101 P C 1.730 179.052 177.300 0.036 0.000 1.151 101 P CA 1.351 64.470 63.100 0.032 0.000 0.770 101 P CB 0.090 31.823 31.700 0.056 0.000 0.786 102 I N -1.726 118.879 120.570 0.058 0.000 2.810 102 I HA -0.066 4.103 4.170 -0.001 0.000 0.262 102 I C 2.071 178.218 176.117 0.052 0.000 1.131 102 I CA 0.356 61.689 61.300 0.055 0.000 1.453 102 I CB -0.242 37.800 38.000 0.070 0.000 1.161 102 I HN -0.094 nan 8.210 nan 0.000 0.444 103 L N 1.304 122.570 121.223 0.071 0.000 2.056 103 L HA -0.047 4.293 4.340 -0.001 0.000 0.207 103 L C 1.158 178.039 176.870 0.017 0.000 1.078 103 L CA 1.676 56.559 54.840 0.073 0.000 0.749 103 L CB -0.495 41.652 42.059 0.147 0.000 0.901 103 L HN 0.117 nan 8.230 nan 0.000 0.433 104 L N 2.123 123.332 121.223 -0.025 0.000 2.448 104 L HA 0.044 4.383 4.340 -0.001 0.000 0.278 104 L C 0.318 177.175 176.870 -0.021 0.000 1.201 104 L CA -0.185 54.626 54.840 -0.049 0.000 1.036 104 L CB -0.321 41.685 42.059 -0.088 0.000 1.325 104 L HN 0.346 nan 8.230 nan 0.000 0.441 105 R N 0.000 120.494 120.500 -0.010 0.000 2.786 105 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 105 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 105 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 105 R HN 0.000 nan 8.270 nan 0.000 0.535