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 2vkr_1_D DATA FIRST_RESID 1 DATA SEQUENCE GIDPNYRTSR QVVGEHQGHK VYGPVDPPKV LGIHGTIVGV DFDLCIADGS DATA SEQUENCE CITACPVNVF QWYDTPGHPA SEKKADPINE QACIFCMACV NVCPVAAIDV DATA SEQUENCE KPP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.915 174.900 0.025 0.000 0.946 1 G CA 0.000 45.115 45.100 0.024 0.000 0.502 2 I N 0.775 121.357 120.570 0.020 0.000 2.775 2 I HA 0.164 4.334 4.170 0.000 0.000 0.290 2 I C 0.046 176.184 176.117 0.036 0.000 1.203 2 I CA -0.149 61.154 61.300 0.005 0.000 1.433 2 I CB 0.673 38.658 38.000 -0.025 0.000 1.354 2 I HN 0.487 nan 8.210 nan 0.000 0.579 3 D N 9.953 130.379 120.400 0.043 0.000 2.412 3 D HA 0.055 4.695 4.640 0.000 0.000 0.257 3 D C -1.573 174.830 176.300 0.171 0.000 1.217 3 D CA -1.889 52.165 54.000 0.091 0.000 0.897 3 D CB 1.017 41.874 40.800 0.095 0.000 1.132 3 D HN 0.305 nan 8.370 nan 0.000 0.493 4 P HA -0.073 nan 4.420 nan 0.000 0.230 4 P C -0.003 177.317 177.300 0.033 0.000 1.158 4 P CA 0.836 63.992 63.100 0.094 0.000 0.769 4 P CB 0.192 31.918 31.700 0.044 0.000 0.807 5 N N -1.029 117.692 118.700 0.035 0.000 2.235 5 N HA 0.014 4.754 4.740 0.000 0.000 0.209 5 N C 1.451 176.915 175.510 -0.075 0.000 1.122 5 N CA -0.267 52.759 53.050 -0.040 0.000 0.845 5 N CB -0.240 38.240 38.487 -0.012 0.000 1.004 5 N HN 0.229 nan 8.380 nan 0.000 0.499 6 Y N 1.082 121.321 120.300 -0.102 0.000 2.207 6 Y HA -0.071 4.479 4.550 0.000 0.000 0.287 6 Y C 1.984 177.753 175.900 -0.217 0.000 1.156 6 Y CA 0.904 58.919 58.100 -0.142 0.000 1.182 6 Y CB -0.412 37.936 38.460 -0.187 0.000 0.979 6 Y HN -0.140 nan 8.280 nan 0.000 0.521 7 R N 0.216 120.085 120.500 -1.052 0.000 2.159 7 R HA -0.099 4.241 4.340 0.000 0.000 0.237 7 R C 1.789 177.942 176.300 -0.245 0.000 1.131 7 R CA 1.881 57.478 56.100 -0.839 0.000 0.982 7 R CB -0.548 29.274 30.300 -0.798 0.000 0.868 7 R HN 0.690 nan 8.270 nan 0.000 0.453 8 T N -3.602 110.851 114.554 -0.167 0.000 3.054 8 T HA 0.108 4.458 4.350 0.000 0.000 0.255 8 T C 1.428 176.126 174.700 -0.004 0.000 1.035 8 T CA 0.308 62.375 62.100 -0.055 0.000 0.941 8 T CB 0.565 69.397 68.868 -0.060 0.000 1.026 8 T HN 0.164 nan 8.240 nan 0.000 0.533 9 S N -0.155 115.551 115.700 0.010 0.000 2.549 9 S HA 0.397 4.867 4.470 0.000 0.000 0.225 9 S C 0.724 175.379 174.600 0.091 0.000 1.039 9 S CA -0.754 57.472 58.200 0.045 0.000 0.942 9 S CB 0.169 63.392 63.200 0.037 0.000 0.881 9 S HN 0.282 nan 8.310 nan 0.000 0.503 10 R N 1.810 122.400 120.500 0.151 0.000 2.474 10 R HA 0.372 4.712 4.340 0.000 0.000 0.295 10 R C -0.369 176.083 176.300 0.254 0.000 0.980 10 R CA -0.458 55.775 56.100 0.221 0.000 0.934 10 R CB 1.100 31.591 30.300 0.319 0.000 1.101 10 R HN 0.411 nan 8.270 nan 0.000 0.469 11 Q N 2.178 122.073 119.800 0.159 0.000 2.313 11 Q HA 0.098 4.438 4.340 0.000 0.000 0.266 11 Q C -0.790 175.224 176.000 0.024 0.000 0.989 11 Q CA -0.238 55.615 55.803 0.084 0.000 0.890 11 Q CB 1.010 29.776 28.738 0.046 0.000 1.200 11 Q HN 0.331 nan 8.270 nan 0.000 0.396 12 V N 6.246 126.102 119.914 -0.097 0.000 2.439 12 V HA -0.006 4.114 4.120 0.000 0.000 0.271 12 V C 1.021 177.009 176.094 -0.177 0.000 1.040 12 V CA 0.104 62.218 62.300 -0.310 0.000 1.002 12 V CB 0.734 32.324 31.823 -0.389 0.000 1.000 12 V HN 0.824 nan 8.190 nan 0.000 0.477 13 V N 2.346 122.164 119.914 -0.161 0.000 3.650 13 V HA 0.688 4.808 4.120 0.000 0.000 0.271 13 V C 0.797 176.830 176.094 -0.101 0.000 1.281 13 V CA 0.931 63.175 62.300 -0.093 0.000 1.120 13 V CB -0.262 31.531 31.823 -0.050 0.000 0.856 13 V HN 0.898 nan 8.190 nan 0.000 0.443 14 G N -0.867 107.843 108.800 -0.149 0.000 2.489 14 G HA2 0.500 4.460 3.960 0.000 0.000 0.305 14 G HA3 0.500 4.460 3.960 0.000 0.000 0.305 14 G C -2.010 172.790 174.900 -0.166 0.000 1.311 14 G CA -0.500 44.523 45.100 -0.129 0.000 0.813 14 G HN 0.083 nan 8.290 nan 0.000 0.480 15 E N -0.371 119.747 120.200 -0.137 0.000 2.266 15 E HA 0.433 4.784 4.350 0.000 0.000 0.268 15 E C -1.610 174.903 176.600 -0.146 0.000 0.879 15 E CA -0.677 55.627 56.400 -0.160 0.000 0.762 15 E CB 2.139 31.762 29.700 -0.128 0.000 1.199 15 E HN 0.576 nan 8.360 nan 0.000 0.422 16 H N 4.058 122.863 119.070 -0.441 0.000 2.924 16 H HA 0.060 4.616 4.556 0.000 0.000 0.333 16 H C -0.607 174.276 175.328 -0.741 0.000 0.979 16 H CA -0.471 55.267 56.048 -0.518 0.000 1.326 16 H CB 0.724 30.171 29.762 -0.525 0.000 1.600 16 H HN 0.500 nan 8.280 nan 0.000 0.520 17 Q N 3.452 122.890 119.800 -0.603 0.000 2.411 17 Q HA -0.218 4.122 4.340 0.000 0.000 0.305 17 Q C 1.084 176.871 176.000 -0.355 0.000 1.273 17 Q CA 1.409 56.927 55.803 -0.475 0.000 0.895 17 Q CB -1.969 26.424 28.738 -0.575 0.000 1.198 17 Q HN 1.172 nan 8.270 nan 0.000 0.470 18 G N -0.295 108.333 108.800 -0.287 0.000 2.176 18 G HA2 -0.299 3.661 3.960 0.000 0.000 0.253 18 G HA3 -0.299 3.661 3.960 0.000 0.000 0.253 18 G C 0.026 174.869 174.900 -0.096 0.000 0.979 18 G CA 0.430 45.440 45.100 -0.150 0.000 0.641 18 G HN 0.910 nan 8.290 nan 0.000 0.530 19 H N -0.271 118.741 119.070 -0.097 0.000 2.573 19 H HA 0.722 5.278 4.556 0.000 0.000 0.351 19 H C -0.078 175.194 175.328 -0.092 0.000 1.163 19 H CA -0.831 55.179 56.048 -0.064 0.000 1.205 19 H CB 1.323 31.060 29.762 -0.041 0.000 1.605 19 H HN 0.173 nan 8.280 nan 0.000 0.525 20 K N 1.164 121.606 120.400 0.071 0.000 2.258 20 K HA 0.341 4.662 4.320 0.000 0.000 0.264 20 K C -0.556 175.957 176.600 -0.144 0.000 1.007 20 K CA -0.636 55.575 56.287 -0.127 0.000 0.941 20 K CB 1.363 33.709 32.500 -0.256 0.000 0.966 20 K HN 0.246 nan 8.250 nan 0.000 0.480 21 V N 3.148 122.861 119.914 -0.334 0.000 2.448 21 V HA 0.221 4.342 4.120 0.000 0.000 0.295 21 V C -1.148 174.766 176.094 -0.300 0.000 1.025 21 V CA -0.820 61.283 62.300 -0.327 0.000 0.859 21 V CB 0.730 32.275 31.823 -0.463 0.000 0.988 21 V HN 0.554 nan 8.190 nan 0.000 0.431 22 Y N 2.989 123.259 120.300 -0.050 0.000 2.353 22 Y HA 0.628 5.178 4.550 0.000 0.000 0.340 22 Y C 1.038 176.942 175.900 0.007 0.000 0.972 22 Y CA -0.146 57.968 58.100 0.023 0.000 1.157 22 Y CB 1.567 40.110 38.460 0.137 0.000 1.157 22 Y HN 0.758 nan 8.280 nan 0.000 0.495 23 G N 3.861 112.730 108.800 0.115 0.000 2.508 23 G HA2 0.433 4.393 3.960 0.000 0.000 0.278 23 G HA3 0.433 4.393 3.960 0.000 0.000 0.278 23 G C -2.613 172.346 174.900 0.099 0.000 1.389 23 G CA -1.433 43.716 45.100 0.082 0.000 1.050 23 G HN 0.359 nan 8.290 nan 0.000 0.522 24 P HA 0.344 nan 4.420 nan 0.000 0.277 24 P C -0.432 176.908 177.300 0.067 0.000 1.240 24 P CA -0.232 62.904 63.100 0.060 0.000 0.798 24 P CB 1.563 33.294 31.700 0.052 0.000 0.979 25 V N -1.508 118.443 119.914 0.061 0.000 2.604 25 V HA 0.656 4.776 4.120 0.000 0.000 0.305 25 V C -0.811 175.324 176.094 0.070 0.000 1.043 25 V CA -0.591 61.756 62.300 0.078 0.000 0.888 25 V CB 1.957 33.828 31.823 0.081 0.000 0.995 25 V HN 0.456 nan 8.190 nan 0.000 0.429 26 D N 4.824 125.273 120.400 0.082 0.000 2.517 26 D HA 0.468 5.109 4.640 0.000 0.000 0.263 26 D C -2.911 173.437 176.300 0.080 0.000 1.233 26 D CA -1.406 52.634 54.000 0.068 0.000 0.849 26 D CB 1.847 42.680 40.800 0.054 0.000 1.261 26 D HN 0.482 nan 8.370 nan 0.000 0.516 27 P HA 0.184 nan 4.420 nan 0.000 0.269 27 P C -1.828 175.512 177.300 0.067 0.000 1.215 27 P CA -0.860 62.298 63.100 0.097 0.000 0.780 27 P CB 0.396 32.151 31.700 0.093 0.000 0.898 28 P HA 0.158 nan 4.420 nan 0.000 0.261 28 P C 0.559 177.942 177.300 0.137 0.000 1.268 28 P CA 0.648 63.806 63.100 0.097 0.000 0.833 28 P CB 0.525 32.262 31.700 0.061 0.000 1.231 29 K N -0.314 120.134 120.400 0.081 0.000 2.314 29 K HA 0.165 4.485 4.320 0.000 0.000 0.198 29 K C 0.269 176.939 176.600 0.117 0.000 1.045 29 K CA 0.471 56.769 56.287 0.019 0.000 0.988 29 K CB 0.579 33.053 32.500 -0.043 0.000 0.783 29 K HN 0.016 nan 8.250 nan 0.000 0.484 30 V N 2.157 122.171 119.914 0.166 0.000 2.407 30 V HA 0.202 4.322 4.120 0.000 0.000 0.291 30 V C 0.352 176.572 176.094 0.210 0.000 1.018 30 V CA -0.349 62.066 62.300 0.192 0.000 0.842 30 V CB 1.703 33.596 31.823 0.117 0.000 0.996 30 V HN 0.134 nan 8.190 nan 0.000 0.426 31 L N 3.746 125.116 121.223 0.245 0.000 2.858 31 L HA 0.521 4.861 4.340 0.000 0.000 0.251 31 L C 1.274 178.255 176.870 0.186 0.000 1.149 31 L CA 0.524 55.503 54.840 0.232 0.000 0.955 31 L CB 0.303 42.530 42.059 0.280 0.000 1.289 31 L HN 0.946 nan 8.230 nan 0.000 0.542 32 G N 1.476 110.361 108.800 0.141 0.000 2.697 32 G HA2 -0.272 3.688 3.960 0.000 0.000 0.240 32 G HA3 -0.272 3.688 3.960 0.000 0.000 0.240 32 G C -0.502 174.410 174.900 0.019 0.000 1.346 32 G CA -0.496 44.655 45.100 0.086 0.000 0.887 32 G HN 0.062 nan 8.290 nan 0.000 0.569 33 I N 1.046 121.603 120.570 -0.021 0.000 2.377 33 I HA 0.373 4.543 4.170 0.000 0.000 0.293 33 I C 0.369 176.458 176.117 -0.048 0.000 0.987 33 I CA -0.569 60.644 61.300 -0.146 0.000 1.185 33 I CB 1.542 39.291 38.000 -0.420 0.000 1.341 33 I HN 0.448 nan 8.210 nan 0.000 0.455 34 H N 4.396 123.222 119.070 -0.408 0.000 2.476 34 H HA 0.566 5.122 4.556 0.000 0.000 0.328 34 H C 0.240 175.484 175.328 -0.140 0.000 1.073 34 H CA -0.307 55.575 56.048 -0.275 0.000 1.229 34 H CB 1.811 31.202 29.762 -0.619 0.000 1.432 34 H HN 0.883 nan 8.280 nan 0.000 0.477 35 G N 1.930 110.804 108.800 0.124 0.000 2.629 35 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 35 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 35 G C 0.208 175.284 174.900 0.294 0.000 1.232 35 G CA -0.108 45.045 45.100 0.089 0.000 0.803 35 G HN 0.566 nan 8.290 nan 0.000 0.638 36 T N 0.774 115.469 114.554 0.236 0.000 3.138 36 T HA 0.223 4.573 4.350 0.000 0.000 0.245 36 T C 2.584 177.358 174.700 0.125 0.000 0.982 36 T CA 1.142 63.375 62.100 0.221 0.000 1.134 36 T CB 0.004 69.001 68.868 0.215 0.000 1.032 36 T HN 0.452 nan 8.240 nan 0.000 0.442 37 I N 1.534 122.163 120.570 0.099 0.000 2.202 37 I HA -0.013 4.158 4.170 0.000 0.000 0.242 37 I C 0.214 176.391 176.117 0.100 0.000 1.091 37 I CA 0.954 62.315 61.300 0.101 0.000 1.368 37 I CB 0.095 38.144 38.000 0.082 0.000 1.058 37 I HN 0.014 nan 8.210 nan 0.000 0.410 38 V N 1.343 121.287 119.914 0.051 0.000 2.349 38 V HA 0.526 4.646 4.120 0.000 0.000 0.284 38 V C 0.219 176.366 176.094 0.088 0.000 1.014 38 V CA -0.713 61.621 62.300 0.058 0.000 0.826 38 V CB 0.840 32.625 31.823 -0.063 0.000 1.009 38 V HN 0.238 nan 8.190 nan 0.000 0.431 39 G N 3.430 112.317 108.800 0.145 0.000 2.335 39 G HA2 0.590 4.550 3.960 0.000 0.000 0.316 39 G HA3 0.590 4.550 3.960 0.000 0.000 0.316 39 G C -0.881 174.037 174.900 0.031 0.000 1.129 39 G CA -0.407 44.745 45.100 0.088 0.000 0.899 39 G HN 0.520 nan 8.290 nan 0.000 0.448 40 V N 3.132 123.050 119.914 0.007 0.000 2.378 40 V HA 0.208 4.329 4.120 0.000 0.000 0.288 40 V C -0.537 175.564 176.094 0.013 0.000 1.016 40 V CA -0.972 61.372 62.300 0.073 0.000 0.840 40 V CB 1.723 33.696 31.823 0.249 0.000 0.994 40 V HN 0.763 nan 8.190 nan 0.000 0.431 41 D N 4.271 124.679 120.400 0.015 0.000 2.383 41 D HA 0.122 4.763 4.640 0.000 0.000 0.245 41 D C 0.792 177.210 176.300 0.197 0.000 1.263 41 D CA -0.164 53.849 54.000 0.022 0.000 0.936 41 D CB 0.554 41.347 40.800 -0.013 0.000 1.053 41 D HN 0.336 nan 8.370 nan 0.000 0.507 42 F N 1.631 121.551 119.950 -0.051 0.000 2.333 42 F HA -0.118 4.409 4.527 0.000 0.000 0.300 42 F C 1.886 177.584 175.800 -0.170 0.000 1.083 42 F CA 0.655 58.577 58.000 -0.131 0.000 1.395 42 F CB -0.162 38.729 39.000 -0.182 0.000 1.056 42 F HN 0.414 nan 8.300 nan 0.000 0.529 43 D N -0.563 119.941 120.400 0.173 0.000 2.355 43 D HA 0.013 4.654 4.640 0.000 0.000 0.218 43 D C 2.271 178.706 176.300 0.225 0.000 1.004 43 D CA 0.555 54.719 54.000 0.274 0.000 0.880 43 D CB 0.278 41.239 40.800 0.269 0.000 0.911 43 D HN 0.300 nan 8.370 nan 0.000 0.528 44 L N -0.187 121.121 121.223 0.141 0.000 2.467 44 L HA 0.149 4.489 4.340 0.000 0.000 0.213 44 L C 1.238 178.159 176.870 0.085 0.000 1.053 44 L CA -0.152 54.748 54.840 0.101 0.000 0.847 44 L CB 0.314 42.413 42.059 0.067 0.000 1.075 44 L HN -0.025 nan 8.230 nan 0.000 0.479 45 C N 2.038 121.386 119.300 0.079 0.000 2.523 45 C HA -0.050 4.410 4.460 0.000 0.000 0.406 45 C C 1.733 176.750 174.990 0.046 0.000 1.449 45 C CA 0.010 59.059 59.018 0.051 0.000 1.588 45 C CB -0.586 27.177 27.740 0.038 0.000 2.514 45 C HN 0.442 nan 8.230 nan 0.000 0.606 46 I N 5.850 126.449 120.570 0.047 0.000 3.941 46 I HA 0.236 4.406 4.170 0.000 0.000 0.335 46 I C 1.412 177.550 176.117 0.036 0.000 1.402 46 I CA 0.909 62.233 61.300 0.041 0.000 1.112 46 I CB -0.406 37.614 38.000 0.033 0.000 1.043 46 I HN 1.022 nan 8.210 nan 0.000 0.395 47 A N 1.403 124.274 122.820 0.086 0.000 2.914 47 A HA -0.299 4.021 4.320 0.000 0.000 0.280 47 A C 1.132 178.825 177.584 0.181 0.000 1.447 47 A CA 1.104 53.236 52.037 0.159 0.000 0.759 47 A CB -2.483 16.452 19.000 -0.108 0.000 1.034 47 A HN 0.652 nan 8.150 nan 0.000 0.529 48 D N -0.799 119.697 120.400 0.159 0.000 2.117 48 D HA 0.243 4.883 4.640 0.000 0.000 0.198 48 D C 1.884 178.287 176.300 0.170 0.000 0.982 48 D CA 2.760 56.825 54.000 0.109 0.000 0.828 48 D CB -0.161 40.666 40.800 0.046 0.000 0.967 48 D HN 1.878 nan 8.370 nan 0.000 0.464 49 G N -1.072 107.870 108.800 0.236 0.000 2.217 49 G HA2 -0.348 3.612 3.960 0.000 0.000 0.246 49 G HA3 -0.348 3.612 3.960 0.000 0.000 0.246 49 G C 1.440 176.321 174.900 -0.032 0.000 0.990 49 G CA 0.727 45.939 45.100 0.187 0.000 0.627 49 G HN 0.334 nan 8.290 nan 0.000 0.522 50 S N 0.010 115.684 115.700 -0.042 0.000 2.368 50 S HA -0.217 4.253 4.470 0.000 0.000 0.225 50 S C 2.844 177.360 174.600 -0.140 0.000 1.030 50 S CA 2.529 60.689 58.200 -0.066 0.000 0.999 50 S CB -0.738 62.434 63.200 -0.045 0.000 0.844 50 S HN 1.473 nan 8.310 nan 0.000 0.459 51 C N 1.599 120.746 119.300 -0.255 0.000 2.401 51 C HA -0.031 4.429 4.460 0.000 0.000 0.276 51 C C 2.289 177.047 174.990 -0.387 0.000 1.233 51 C CA 0.231 58.998 59.018 -0.419 0.000 1.753 51 C CB -1.762 25.491 27.740 -0.812 0.000 2.029 51 C HN 0.512 nan 8.230 nan 0.000 0.478 52 I N 1.416 121.753 120.570 -0.388 0.000 2.315 52 I HA -0.145 4.025 4.170 0.000 0.000 0.248 52 I C 2.728 178.787 176.117 -0.097 0.000 1.117 52 I CA 1.890 63.043 61.300 -0.245 0.000 1.404 52 I CB -0.997 36.763 38.000 -0.402 0.000 1.071 52 I HN 0.391 nan 8.210 nan 0.000 0.419 53 T N 0.640 115.144 114.554 -0.084 0.000 2.915 53 T HA -0.015 4.335 4.350 0.000 0.000 0.269 53 T C 1.813 176.502 174.700 -0.018 0.000 1.071 53 T CA 1.336 63.418 62.100 -0.030 0.000 1.132 53 T CB 0.027 68.885 68.868 -0.016 0.000 0.878 53 T HN 0.474 nan 8.240 nan 0.000 0.479 54 A N -0.268 122.537 122.820 -0.026 0.000 2.014 54 A HA 0.191 4.511 4.320 0.000 0.000 0.210 54 A C 1.387 178.985 177.584 0.024 0.000 1.188 54 A CA -0.194 51.841 52.037 -0.003 0.000 0.731 54 A CB -0.482 18.511 19.000 -0.012 0.000 0.858 54 A HN 0.524 nan 8.150 nan 0.000 0.464 55 C N 2.980 122.317 119.300 0.061 0.000 2.651 55 C HA 0.312 4.773 4.460 0.000 0.000 0.410 55 C C -0.359 174.652 174.990 0.035 0.000 1.372 55 C CA -0.854 58.223 59.018 0.098 0.000 1.707 55 C CB 0.091 27.974 27.740 0.239 0.000 2.501 55 C HN 0.491 nan 8.230 nan 0.000 0.598 56 P HA -0.027 nan 4.420 nan 0.000 0.233 56 P C 0.712 177.994 177.300 -0.029 0.000 1.167 56 P CA 1.111 64.206 63.100 -0.010 0.000 0.770 56 P CB 0.165 31.857 31.700 -0.015 0.000 0.837 57 V N -0.562 119.323 119.914 -0.049 0.000 3.253 57 V HA 0.305 4.426 4.120 0.000 0.000 0.320 57 V C 0.240 176.280 176.094 -0.089 0.000 1.442 57 V CA 0.079 62.331 62.300 -0.079 0.000 1.097 57 V CB -1.294 30.456 31.823 -0.120 0.000 1.008 57 V HN 0.073 nan 8.190 nan 0.000 0.463 58 N N -0.677 117.984 118.700 -0.064 0.000 2.783 58 N HA -0.164 4.577 4.740 0.000 0.000 0.247 58 N C 0.586 176.014 175.510 -0.136 0.000 1.089 58 N CA 1.017 54.029 53.050 -0.063 0.000 0.690 58 N CB -1.406 37.051 38.487 -0.050 0.000 0.991 58 N HN 0.273 nan 8.380 nan 0.000 0.552 59 V N -0.827 118.931 119.914 -0.261 0.000 2.379 59 V HA 0.025 4.146 4.120 0.000 0.000 0.245 59 V C 1.031 176.814 176.094 -0.518 0.000 1.044 59 V CA 1.640 63.629 62.300 -0.519 0.000 1.036 59 V CB -0.358 30.895 31.823 -0.949 0.000 0.664 59 V HN 0.323 nan 8.190 nan 0.000 0.453 60 F N 0.041 119.921 119.950 -0.116 0.000 2.397 60 F HA 0.627 5.154 4.527 0.000 0.000 0.331 60 F C 0.177 175.878 175.800 -0.165 0.000 1.090 60 F CA -0.595 57.316 58.000 -0.148 0.000 1.065 60 F CB 1.054 39.923 39.000 -0.219 0.000 1.184 60 F HN -0.007 nan 8.300 nan 0.000 0.499 61 Q N 2.218 122.049 119.800 0.051 0.000 2.315 61 Q HA 0.301 4.641 4.340 0.000 0.000 0.273 61 Q C -1.810 174.240 176.000 0.083 0.000 1.053 61 Q CA -0.791 55.023 55.803 0.018 0.000 0.817 61 Q CB 1.268 30.057 28.738 0.084 0.000 1.326 61 Q HN 0.722 nan 8.270 nan 0.000 0.423 62 W N 2.840 124.213 121.300 0.122 0.000 2.257 62 W HA 0.108 4.768 4.660 0.000 0.000 0.337 62 W C -0.350 176.269 176.519 0.167 0.000 1.321 62 W CA 0.039 57.438 57.345 0.091 0.000 1.267 62 W CB 0.373 29.855 29.460 0.036 0.000 1.187 62 W HN 0.544 nan 8.180 nan 0.000 0.565 63 Y N 3.336 123.814 120.300 0.298 0.000 2.373 63 Y HA 0.185 4.735 4.550 0.000 0.000 0.336 63 Y C -0.395 175.524 175.900 0.032 0.000 0.979 63 Y CA -1.368 56.824 58.100 0.154 0.000 1.080 63 Y CB 0.815 39.376 38.460 0.167 0.000 1.190 63 Y HN 0.249 nan 8.280 nan 0.000 0.446 64 D N 3.295 123.424 120.400 -0.453 0.000 2.383 64 D HA 0.167 4.807 4.640 0.000 0.000 0.252 64 D C -0.099 175.875 176.300 -0.542 0.000 1.166 64 D CA 0.585 54.346 54.000 -0.399 0.000 0.879 64 D CB 1.180 41.818 40.800 -0.270 0.000 1.164 64 D HN 0.587 nan 8.370 nan 0.000 0.462 65 T N -0.649 113.711 114.554 -0.323 0.000 3.542 65 T HA 0.333 4.683 4.350 0.000 0.000 0.276 65 T C -2.778 171.861 174.700 -0.101 0.000 1.412 65 T CA -1.802 60.166 62.100 -0.219 0.000 1.664 65 T CB 0.995 69.732 68.868 -0.218 0.000 0.863 65 T HN 0.037 nan 8.240 nan 0.000 0.661 66 P HA 0.315 nan 4.420 nan 0.000 0.267 66 P C 1.219 178.512 177.300 -0.012 0.000 1.205 66 P CA 1.004 64.070 63.100 -0.056 0.000 0.765 66 P CB 0.600 32.264 31.700 -0.061 0.000 0.828 67 G N 1.292 110.089 108.800 -0.005 0.000 2.199 67 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 67 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 67 G C 0.368 175.281 174.900 0.022 0.000 0.982 67 G CA -0.028 45.073 45.100 0.002 0.000 0.632 67 G HN 0.841 nan 8.290 nan 0.000 0.529 68 H N 2.785 121.835 119.070 -0.032 0.000 2.803 68 H HA 0.235 4.791 4.556 0.000 0.000 0.330 68 H C -0.677 174.639 175.328 -0.020 0.000 1.057 68 H CA -0.360 55.679 56.048 -0.016 0.000 1.458 68 H CB 1.650 31.401 29.762 -0.017 0.000 1.470 68 H HN 0.155 nan 8.280 nan 0.000 0.560 69 P HA -0.091 nan 4.420 nan 0.000 0.222 69 P C 0.779 177.998 177.300 -0.135 0.000 1.147 69 P CA 1.197 64.136 63.100 -0.269 0.000 0.790 69 P CB 0.225 31.747 31.700 -0.298 0.000 0.780 70 A N -0.500 122.307 122.820 -0.023 0.000 2.044 70 A HA 0.279 4.599 4.320 0.000 0.000 0.213 70 A C 0.955 178.612 177.584 0.121 0.000 1.169 70 A CA 1.051 53.169 52.037 0.136 0.000 0.724 70 A CB -0.158 19.012 19.000 0.282 0.000 0.840 70 A HN 0.408 nan 8.150 nan 0.000 0.463 71 S N -1.985 113.810 115.700 0.158 0.000 2.622 71 S HA 0.223 4.693 4.470 0.000 0.000 0.275 71 S C 0.109 174.703 174.600 -0.010 0.000 1.112 71 S CA 0.153 58.366 58.200 0.022 0.000 0.837 71 S CB 0.640 63.824 63.200 -0.027 0.000 1.082 71 S HN 0.327 nan 8.310 nan 0.000 0.456 72 E N 1.045 121.195 120.200 -0.083 0.000 2.285 72 E HA 0.008 4.358 4.350 0.000 0.000 0.194 72 E C 0.345 176.842 176.600 -0.172 0.000 0.997 72 E CA 0.674 57.006 56.400 -0.112 0.000 0.845 72 E CB -0.055 29.567 29.700 -0.129 0.000 0.782 72 E HN 0.680 nan 8.360 nan 0.000 0.491 73 K N -0.414 119.858 120.400 -0.215 0.000 2.480 73 K HA 0.602 4.923 4.320 0.000 0.000 0.258 73 K C -1.212 175.304 176.600 -0.141 0.000 0.990 73 K CA -1.129 55.026 56.287 -0.220 0.000 0.857 73 K CB 1.815 34.135 32.500 -0.299 0.000 1.384 73 K HN -0.266 nan 8.250 nan 0.000 0.446 74 K N 0.126 120.496 120.400 -0.049 0.000 2.477 74 K HA 0.510 4.830 4.320 0.000 0.000 0.255 74 K C -1.469 175.223 176.600 0.154 0.000 0.952 74 K CA -0.698 55.497 56.287 -0.153 0.000 0.826 74 K CB 2.241 34.051 32.500 -1.149 0.000 1.331 74 K HN 0.806 nan 8.250 nan 0.000 0.437 75 A N 1.857 124.691 122.820 0.023 0.000 2.410 75 A HA 0.205 4.526 4.320 0.000 0.000 0.292 75 A C -0.641 177.060 177.584 0.196 0.000 1.232 75 A CA 0.039 52.001 52.037 -0.126 0.000 0.893 75 A CB -0.567 18.198 19.000 -0.391 0.000 1.131 75 A HN 0.606 nan 8.150 nan 0.000 0.530 76 D N 3.387 123.945 120.400 0.263 0.000 2.232 76 D HA 0.404 5.044 4.640 0.000 0.000 0.242 76 D C -2.181 174.234 176.300 0.191 0.000 1.093 76 D CA -1.760 52.460 54.000 0.366 0.000 0.845 76 D CB 1.403 42.438 40.800 0.392 0.000 1.124 76 D HN 0.252 nan 8.370 nan 0.000 0.467 77 P HA 0.087 nan 4.420 nan 0.000 0.226 77 P C 0.862 177.981 177.300 -0.301 0.000 1.783 77 P CA -0.013 62.924 63.100 -0.272 0.000 0.980 77 P CB -0.089 31.439 31.700 -0.286 0.000 1.967 78 I N 0.919 121.416 120.570 -0.121 0.000 2.676 78 I HA -0.088 4.082 4.170 0.000 0.000 0.259 78 I C 0.335 176.421 176.117 -0.051 0.000 1.194 78 I CA 0.888 62.191 61.300 0.004 0.000 1.473 78 I CB 0.219 38.230 38.000 0.019 0.000 1.096 78 I HN 0.029 nan 8.210 nan 0.000 0.443 79 N N 1.488 120.096 118.700 -0.153 0.000 2.538 79 N HA 0.027 4.767 4.740 0.000 0.000 0.291 79 N C 0.914 176.301 175.510 -0.205 0.000 1.323 79 N CA 0.037 52.998 53.050 -0.149 0.000 0.934 79 N CB 0.378 38.780 38.487 -0.142 0.000 1.255 79 N HN 0.537 nan 8.380 nan 0.000 0.509 80 E N 0.199 120.277 120.200 -0.203 0.000 2.160 80 E HA -0.217 4.133 4.350 0.000 0.000 0.195 80 E C 1.011 177.517 176.600 -0.158 0.000 0.991 80 E CA 1.029 57.299 56.400 -0.216 0.000 0.810 80 E CB -0.029 29.582 29.700 -0.148 0.000 0.742 80 E HN 0.123 nan 8.360 nan 0.000 0.466 81 Q N 0.226 119.964 119.800 -0.103 0.000 2.364 81 Q HA -0.044 4.296 4.340 0.000 0.000 0.209 81 Q C 1.978 177.908 176.000 -0.115 0.000 0.977 81 Q CA 1.329 57.086 55.803 -0.076 0.000 0.885 81 Q CB -0.018 28.694 28.738 -0.044 0.000 0.941 81 Q HN 0.524 nan 8.270 nan 0.000 0.464 82 A N 0.086 122.814 122.820 -0.154 0.000 2.208 82 A HA -0.018 4.303 4.320 0.000 0.000 0.209 82 A C 1.104 178.536 177.584 -0.254 0.000 1.161 82 A CA -0.171 51.764 52.037 -0.169 0.000 0.782 82 A CB -0.340 18.572 19.000 -0.147 0.000 0.816 82 A HN 0.422 nan 8.150 nan 0.000 0.477 83 C N 1.761 120.858 119.300 -0.337 0.000 2.538 83 C HA 0.233 4.693 4.460 0.000 0.000 0.408 83 C C 1.480 175.997 174.990 -0.788 0.000 1.421 83 C CA 0.248 58.974 59.018 -0.487 0.000 1.642 83 C CB -0.929 26.522 27.740 -0.481 0.000 2.553 83 C HN 0.621 nan 8.230 nan 0.000 0.604 84 I N 3.504 123.712 120.570 -0.603 0.000 3.816 84 I HA 0.342 4.512 4.170 0.000 0.000 0.334 84 I C 0.089 176.006 176.117 -0.333 0.000 1.551 84 I CA -0.243 60.740 61.300 -0.529 0.000 1.153 84 I CB -0.981 36.910 38.000 -0.181 0.000 1.197 84 I HN 0.701 nan 8.210 nan 0.000 0.439 85 F N 0.410 120.359 119.950 -0.002 0.000 3.100 85 F HA -0.282 4.245 4.527 0.000 0.000 0.283 85 F C 2.097 177.904 175.800 0.012 0.000 0.900 85 F CA 0.723 58.727 58.000 0.006 0.000 1.010 85 F CB -2.662 36.338 39.000 0.001 0.000 1.029 85 F HN 0.607 nan 8.300 nan 0.000 0.637 86 C N -1.773 117.578 119.300 0.086 0.000 2.432 86 C HA 0.015 4.475 4.460 0.000 0.000 0.282 86 C C 2.150 177.186 174.990 0.077 0.000 1.388 86 C CA 0.567 59.628 59.018 0.072 0.000 1.777 86 C CB -0.103 27.657 27.740 0.033 0.000 1.882 86 C HN 0.707 nan 8.230 nan 0.000 0.520 87 M N -0.577 119.078 119.600 0.090 0.000 2.908 87 M HA -0.259 4.222 4.480 0.000 0.000 0.191 87 M C 1.311 177.648 176.300 0.061 0.000 0.619 87 M CA 1.078 56.430 55.300 0.086 0.000 0.709 87 M CB -2.632 30.018 32.600 0.083 0.000 2.554 87 M HN 0.734 nan 8.290 nan 0.000 0.356 88 A N 0.188 123.039 122.820 0.052 0.000 1.877 88 A HA -0.196 4.124 4.320 0.000 0.000 0.216 88 A C 2.274 179.872 177.584 0.024 0.000 1.186 88 A CA 2.551 54.608 52.037 0.034 0.000 0.620 88 A CB -1.100 17.916 19.000 0.028 0.000 0.822 88 A HN 0.993 nan 8.150 nan 0.000 0.443 89 C N -1.574 117.749 119.300 0.038 0.000 2.398 89 C HA -0.092 4.368 4.460 0.000 0.000 0.276 89 C C 2.327 177.314 174.990 -0.005 0.000 1.222 89 C CA 0.914 59.930 59.018 -0.003 0.000 1.746 89 C CB -1.775 25.996 27.740 0.053 0.000 2.039 89 C HN 0.313 nan 8.230 nan 0.000 0.470 90 V N 2.597 122.534 119.914 0.038 0.000 2.568 90 V HA -0.188 3.932 4.120 0.000 0.000 0.253 90 V C 2.272 178.377 176.094 0.019 0.000 1.072 90 V CA 2.361 64.682 62.300 0.035 0.000 1.084 90 V CB -0.728 31.128 31.823 0.056 0.000 0.676 90 V HN 0.652 nan 8.190 nan 0.000 0.469 91 N N -0.357 118.352 118.700 0.015 0.000 2.254 91 N HA 0.030 4.770 4.740 0.000 0.000 0.190 91 N C 1.459 176.969 175.510 -0.001 0.000 1.107 91 N CA 1.147 54.202 53.050 0.010 0.000 0.869 91 N CB 1.213 39.709 38.487 0.014 0.000 0.983 91 N HN 0.580 nan 8.380 nan 0.000 0.487 92 V N -2.222 117.684 119.914 -0.012 0.000 3.565 92 V HA 0.258 4.378 4.120 0.000 0.000 0.260 92 V C 1.172 177.248 176.094 -0.029 0.000 1.231 92 V CA -0.459 61.829 62.300 -0.020 0.000 1.100 92 V CB -0.615 31.191 31.823 -0.028 0.000 0.807 92 V HN 0.092 nan 8.190 nan 0.000 0.454 93 C N 4.798 124.075 119.300 -0.038 0.000 2.648 93 C HA 0.368 4.829 4.460 0.000 0.000 0.415 93 C C 0.275 175.257 174.990 -0.015 0.000 1.366 93 C CA -0.451 58.543 59.018 -0.039 0.000 1.756 93 C CB 0.642 28.353 27.740 -0.047 0.000 2.549 93 C HN 0.554 nan 8.230 nan 0.000 0.597 94 P HA -0.035 nan 4.420 nan 0.000 0.229 94 P C 0.946 178.249 177.300 0.006 0.000 1.160 94 P CA 1.160 64.260 63.100 0.001 0.000 0.777 94 P CB 0.159 31.861 31.700 0.004 0.000 0.814 95 V N -0.496 119.423 119.914 0.007 0.000 3.578 95 V HA 0.378 4.498 4.120 0.000 0.000 0.290 95 V C 0.994 177.097 176.094 0.016 0.000 1.376 95 V CA 0.448 62.757 62.300 0.015 0.000 1.083 95 V CB -1.091 30.745 31.823 0.023 0.000 0.911 95 V HN 0.212 nan 8.190 nan 0.000 0.433 96 A N 0.670 123.496 122.820 0.010 0.000 2.640 96 A HA -0.227 4.093 4.320 0.000 0.000 0.300 96 A C 1.398 178.992 177.584 0.017 0.000 1.499 96 A CA 0.998 53.043 52.037 0.013 0.000 0.759 96 A CB -1.603 17.407 19.000 0.017 0.000 1.048 96 A HN 1.196 nan 8.150 nan 0.000 0.450 97 A N -0.843 121.985 122.820 0.013 0.000 2.275 97 A HA 0.548 4.868 4.320 0.000 0.000 0.212 97 A C 0.736 178.331 177.584 0.018 0.000 1.201 97 A CA 0.869 52.918 52.037 0.019 0.000 0.843 97 A CB 0.022 19.040 19.000 0.031 0.000 0.873 97 A HN 0.895 nan 8.150 nan 0.000 0.492 98 I N 0.093 120.676 120.570 0.022 0.000 2.441 98 I HA 0.335 4.505 4.170 0.000 0.000 0.295 98 I C -1.148 175.010 176.117 0.069 0.000 0.994 98 I CA -0.704 60.626 61.300 0.049 0.000 1.144 98 I CB 1.939 39.967 38.000 0.045 0.000 1.314 98 I HN 0.070 nan 8.210 nan 0.000 0.445 99 D N 5.975 126.437 120.400 0.102 0.000 2.696 99 D HA 0.357 4.997 4.640 0.000 0.000 0.251 99 D C -1.595 174.797 176.300 0.152 0.000 1.188 99 D CA -0.267 53.812 54.000 0.132 0.000 0.876 99 D CB 2.646 43.557 40.800 0.184 0.000 1.334 99 D HN 0.155 nan 8.370 nan 0.000 0.540 100 V N 4.435 124.429 119.914 0.132 0.000 2.370 100 V HA 0.274 4.395 4.120 0.000 0.000 0.283 100 V C 0.394 176.565 176.094 0.127 0.000 1.023 100 V CA -0.773 61.617 62.300 0.150 0.000 0.857 100 V CB 1.658 33.585 31.823 0.173 0.000 0.985 100 V HN 0.413 nan 8.190 nan 0.000 0.443 101 K N 6.822 127.291 120.400 0.115 0.000 2.284 101 K HA 0.373 4.693 4.320 0.000 0.000 0.287 101 K C -2.441 174.176 176.600 0.028 0.000 1.081 101 K CA -1.536 54.777 56.287 0.043 0.000 0.910 101 K CB 0.976 33.474 32.500 -0.003 0.000 1.088 101 K HN 0.398 nan 8.250 nan 0.000 0.478 102 P HA 0.128 nan 4.420 nan 0.000 0.272 102 P C -2.349 174.621 177.300 -0.550 0.000 1.230 102 P CA -1.049 61.801 63.100 -0.416 0.000 0.788 102 P CB -0.072 31.474 31.700 -0.257 0.000 0.949 103 P HA 0.000 nan 4.420 nan 0.000 0.216 103 P CA 0.000 62.752 63.100 -0.579 0.000 0.800 103 P CB 0.000 31.341 31.700 -0.599 0.000 0.726