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 1kd1_1_R DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 S N -1.191 114.507 115.700 -0.004 0.000 2.496 2 S HA 0.311 4.781 4.470 -0.000 0.000 0.224 2 S C 0.693 175.291 174.600 -0.004 0.000 0.996 2 S CA 0.816 59.014 58.200 -0.004 0.000 0.927 2 S CB -0.254 62.944 63.200 -0.005 0.000 0.774 2 S HN 0.732 nan 8.310 nan 0.000 0.524 3 S N 0.298 115.995 115.700 -0.004 0.000 2.638 3 S HA 0.624 5.094 4.470 -0.000 0.000 0.274 3 S C -0.860 173.738 174.600 -0.002 0.000 1.157 3 S CA -0.919 57.279 58.200 -0.004 0.000 0.826 3 S CB 1.287 64.482 63.200 -0.007 0.000 1.139 3 S HN 0.101 nan 8.310 nan 0.000 0.474 4 N N -0.225 118.475 118.700 -0.000 0.000 2.553 4 N HA 0.364 5.104 4.740 -0.000 0.000 0.298 4 N C 0.063 175.578 175.510 0.009 0.000 1.596 4 N CA -0.037 53.017 53.050 0.006 0.000 0.910 4 N CB 0.581 39.074 38.487 0.010 0.000 1.336 4 N HN 0.915 nan 8.380 nan 0.000 0.497 5 G N 0.192 108.989 108.800 -0.005 0.000 2.537 5 G HA2 0.246 4.206 3.960 -0.000 0.000 0.273 5 G HA3 0.246 4.206 3.960 -0.000 0.000 0.273 5 G C -1.376 173.501 174.900 -0.039 0.000 1.189 5 G CA -1.062 44.027 45.100 -0.018 0.000 0.881 5 G HN 0.075 nan 8.290 nan 0.000 0.535 6 P HA -0.075 nan 4.420 nan 0.000 0.217 6 P C 1.425 178.574 177.300 -0.251 0.000 1.148 6 P CA 0.884 63.834 63.100 -0.250 0.000 0.828 6 P CB 0.148 31.648 31.700 -0.334 0.000 0.783 7 L N -1.162 119.969 121.223 -0.152 0.000 2.629 7 L HA 0.118 4.458 4.340 -0.000 0.000 0.230 7 L C 1.089 177.915 176.870 -0.074 0.000 1.151 7 L CA -0.171 54.597 54.840 -0.120 0.000 0.924 7 L CB -0.634 41.366 42.059 -0.099 0.000 1.137 7 L HN 0.031 nan 8.230 nan 0.000 0.457 8 E N 2.019 122.185 120.200 -0.057 0.000 2.351 8 E HA 0.044 4.393 4.350 -0.000 0.000 0.266 8 E C 0.906 177.489 176.600 -0.028 0.000 1.031 8 E CA 0.819 57.200 56.400 -0.032 0.000 0.911 8 E CB 0.823 30.512 29.700 -0.018 0.000 0.986 8 E HN 0.393 nan 8.360 nan 0.000 0.446 9 G N 3.923 112.709 108.800 -0.024 0.000 2.176 9 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 9 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 9 G C 0.617 175.503 174.900 -0.023 0.000 1.024 9 G CA 0.870 45.958 45.100 -0.019 0.000 0.755 9 G HN 0.699 nan 8.290 nan 0.000 0.507 10 T N -3.168 111.366 114.554 -0.034 0.000 3.044 10 T HA 0.323 4.673 4.350 -0.000 0.000 0.260 10 T C 1.788 176.469 174.700 -0.032 0.000 1.019 10 T CA 0.753 62.829 62.100 -0.039 0.000 0.921 10 T CB 0.313 69.142 68.868 -0.065 0.000 1.053 10 T HN 0.366 nan 8.240 nan 0.000 0.533 11 R N 1.485 121.970 120.500 -0.026 0.000 2.133 11 R HA -0.153 4.187 4.340 -0.000 0.000 0.245 11 R C 2.342 178.632 176.300 -0.017 0.000 1.137 11 R CA 2.445 58.533 56.100 -0.021 0.000 0.947 11 R CB -1.224 29.066 30.300 -0.016 0.000 0.865 11 R HN 0.538 nan 8.270 nan 0.000 0.437 12 G N 1.460 110.252 108.800 -0.013 0.000 2.484 12 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.215 12 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.215 12 G C 1.309 176.205 174.900 -0.007 0.000 1.219 12 G CA 1.240 46.335 45.100 -0.008 0.000 0.791 12 G HN 0.554 nan 8.290 nan 0.000 0.550 13 K N 0.226 120.622 120.400 -0.007 0.000 2.360 13 K HA 0.066 4.386 4.320 -0.000 0.000 0.201 13 K C 1.519 178.110 176.600 -0.014 0.000 1.046 13 K CA 1.040 57.325 56.287 -0.003 0.000 0.940 13 K CB -0.244 32.258 32.500 0.002 0.000 0.748 13 K HN 0.378 nan 8.250 nan 0.000 0.465 14 L N 0.616 121.823 121.223 -0.026 0.000 2.965 14 L HA 0.286 4.626 4.340 -0.000 0.000 0.254 14 L C 0.034 176.890 176.870 -0.022 0.000 1.220 14 L CA -0.478 54.341 54.840 -0.036 0.000 1.023 14 L CB 0.337 42.360 42.059 -0.060 0.000 1.355 14 L HN 0.132 nan 8.230 nan 0.000 0.545 15 K N 0.772 121.164 120.400 -0.012 0.000 2.318 15 K HA 0.381 4.701 4.320 -0.000 0.000 0.249 15 K C -0.774 175.826 176.600 -0.000 0.000 0.942 15 K CA -0.583 55.699 56.287 -0.007 0.000 0.808 15 K CB 2.095 34.591 32.500 -0.008 0.000 1.189 15 K HN 0.006 nan 8.250 nan 0.000 0.428 16 N N 1.758 120.459 118.700 0.002 0.000 2.487 16 N HA 0.159 4.899 4.740 -0.000 0.000 0.292 16 N C -1.167 174.345 175.510 0.004 0.000 1.108 16 N CA -0.697 52.357 53.050 0.005 0.000 0.956 16 N CB 1.129 39.620 38.487 0.006 0.000 1.176 16 N HN 0.262 nan 8.380 nan 0.000 0.484 17 K N 2.111 122.514 120.400 0.005 0.000 2.350 17 K HA 0.115 4.435 4.320 -0.000 0.000 0.279 17 K C -1.679 174.923 176.600 0.003 0.000 1.027 17 K CA -1.483 54.807 56.287 0.004 0.000 0.969 17 K CB 0.677 33.180 32.500 0.005 0.000 0.954 17 K HN 0.284 nan 8.250 nan 0.000 0.474 18 P HA -0.287 nan 4.420 nan 0.000 0.222 18 P C 0.456 177.757 177.300 0.002 0.000 1.155 18 P CA 1.678 64.779 63.100 0.002 0.000 0.890 18 P CB 0.200 31.901 31.700 0.001 0.000 0.790 19 R N -1.062 119.439 120.500 0.003 0.000 2.148 19 R HA -0.039 4.301 4.340 -0.000 0.000 0.223 19 R C 0.997 177.299 176.300 0.004 0.000 1.088 19 R CA 1.020 57.122 56.100 0.003 0.000 0.985 19 R CB -0.330 29.972 30.300 0.004 0.000 0.880 19 R HN 0.301 nan 8.270 nan 0.000 0.451 20 D N 0.550 120.953 120.400 0.005 0.000 2.325 20 D HA -0.037 4.603 4.640 -0.000 0.000 0.225 20 D C 0.339 176.642 176.300 0.006 0.000 1.096 20 D CA 0.061 54.065 54.000 0.007 0.000 0.844 20 D CB 0.199 41.005 40.800 0.009 0.000 0.925 20 D HN 0.048 nan 8.370 nan 0.000 0.513 21 R N 1.307 121.810 120.500 0.004 0.000 2.643 21 R HA 0.334 4.674 4.340 -0.000 0.000 0.270 21 R C 0.428 176.730 176.300 0.003 0.000 1.061 21 R CA 0.738 56.840 56.100 0.003 0.000 1.107 21 R CB 0.464 30.766 30.300 0.002 0.000 0.999 21 R HN 0.200 nan 8.270 nan 0.000 0.460 22 G N 1.531 110.333 108.800 0.003 0.000 2.663 22 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.686 22 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.686 22 G C -0.714 174.188 174.900 0.002 0.000 1.246 22 G CA -0.411 44.690 45.100 0.002 0.000 0.795 22 G HN 0.682 nan 8.290 nan 0.000 0.627 23 T N 1.741 116.296 114.554 0.001 0.000 2.828 23 T HA 0.328 4.678 4.350 -0.000 0.000 0.282 23 T C 1.127 175.826 174.700 -0.001 0.000 1.031 23 T CA 1.090 63.190 62.100 -0.000 0.000 1.136 23 T CB 0.194 69.062 68.868 -0.000 0.000 1.057 23 T HN 1.045 nan 8.240 nan 0.000 0.499 24 S N 4.012 119.709 115.700 -0.005 0.000 2.646 24 S HA 0.440 4.910 4.470 -0.000 0.000 0.276 24 S C -2.113 172.483 174.600 -0.006 0.000 1.222 24 S CA -1.280 56.916 58.200 -0.005 0.000 1.014 24 S CB 0.629 63.822 63.200 -0.011 0.000 0.991 24 S HN 0.506 nan 8.310 nan 0.000 0.533 25 P HA 0.183 nan 4.420 nan 0.000 0.265 25 P C -2.015 175.281 177.300 -0.006 0.000 1.193 25 P CA -0.926 62.172 63.100 -0.003 0.000 0.765 25 P CB -0.024 31.676 31.700 -0.000 0.000 0.823 26 P HA -0.141 nan 4.420 nan 0.000 0.221 26 P C 1.539 178.835 177.300 -0.006 0.000 1.150 26 P CA 0.720 63.816 63.100 -0.006 0.000 0.800 26 P CB 0.118 31.816 31.700 -0.004 0.000 0.787 27 Q N 1.434 121.229 119.800 -0.008 0.000 2.082 27 Q HA -0.249 4.091 4.340 -0.000 0.000 0.211 27 Q C 2.210 178.201 176.000 -0.015 0.000 1.002 27 Q CA 2.304 58.099 55.803 -0.013 0.000 0.868 27 Q CB -0.586 28.145 28.738 -0.012 0.000 0.931 27 Q HN 0.283 nan 8.270 nan 0.000 0.414 28 R N -1.031 119.466 120.500 -0.005 0.000 2.276 28 R HA 0.170 4.510 4.340 -0.000 0.000 0.203 28 R C 1.672 177.982 176.300 0.018 0.000 1.017 28 R CA 0.908 57.012 56.100 0.006 0.000 1.010 28 R CB -0.190 30.125 30.300 0.025 0.000 0.900 28 R HN 0.211 nan 8.270 nan 0.000 0.469 29 A N 0.986 123.811 122.820 0.007 0.000 2.178 29 A HA 0.146 4.466 4.320 -0.000 0.000 0.211 29 A C 1.753 179.363 177.584 0.043 0.000 1.157 29 A CA 0.315 52.362 52.037 0.018 0.000 0.780 29 A CB 0.348 19.345 19.000 -0.005 0.000 0.828 29 A HN 0.171 nan 8.150 nan 0.000 0.476 30 V N -0.244 119.681 119.914 0.019 0.000 3.661 30 V HA 0.049 4.169 4.120 -0.000 0.000 0.271 30 V C 0.714 176.803 176.094 -0.008 0.000 1.315 30 V CA 0.197 62.508 62.300 0.018 0.000 1.072 30 V CB -0.342 31.481 31.823 -0.000 0.000 0.830 30 V HN 0.545 nan 8.190 nan 0.000 0.443 31 E N 2.196 122.357 120.200 -0.064 0.000 2.653 31 E HA -0.105 4.245 4.350 -0.000 0.000 0.264 31 E C 0.003 176.420 176.600 -0.304 0.000 0.949 31 E CA 0.673 56.926 56.400 -0.244 0.000 0.953 31 E CB 0.260 29.733 29.700 -0.379 0.000 0.925 31 E HN 0.351 nan 8.360 nan 0.000 0.475 32 E N 3.664 123.652 120.200 -0.354 0.000 2.151 32 E HA 0.272 4.622 4.350 -0.000 0.000 0.275 32 E C -0.765 175.627 176.600 -0.347 0.000 0.936 32 E CA -0.452 55.867 56.400 -0.135 0.000 0.777 32 E CB 0.761 30.449 29.700 -0.021 0.000 1.108 32 E HN 0.345 nan 8.360 nan 0.000 0.401 33 F N 1.041 121.087 119.950 0.161 0.000 2.522 33 F HA 0.309 4.836 4.527 -0.000 0.000 0.324 33 F C 0.789 176.681 175.800 0.153 0.000 1.077 33 F CA -0.907 57.083 58.000 -0.016 0.000 0.944 33 F CB 1.473 40.246 39.000 -0.379 0.000 1.175 33 F HN 0.126 nan 8.300 nan 0.000 0.468 34 D N 0.747 121.303 120.400 0.261 0.000 2.217 34 D HA 0.163 4.803 4.640 -0.000 0.000 0.248 34 D C -0.932 175.454 176.300 0.143 0.000 1.008 34 D CA -0.431 53.675 54.000 0.177 0.000 0.914 34 D CB 1.215 42.076 40.800 0.102 0.000 1.182 34 D HN 0.383 nan 8.370 nan 0.000 0.451 35 D N 0.074 120.542 120.400 0.113 0.000 2.450 35 D HA 0.327 4.967 4.640 -0.000 0.000 0.247 35 D C 1.493 177.816 176.300 0.038 0.000 1.162 35 D CA 0.638 54.682 54.000 0.073 0.000 0.879 35 D CB 0.918 41.752 40.800 0.056 0.000 1.163 35 D HN 0.683 nan 8.370 nan 0.000 0.472 36 G N 2.421 111.229 108.800 0.013 0.000 2.259 36 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 36 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 36 G C 0.272 175.158 174.900 -0.022 0.000 1.001 36 G CA -0.413 44.683 45.100 -0.006 0.000 0.627 36 G HN 0.514 nan 8.290 nan 0.000 0.501 37 E N 1.417 121.609 120.200 -0.013 0.000 2.398 37 E HA 0.323 4.673 4.350 -0.000 0.000 0.263 37 E C 0.002 176.534 176.600 -0.114 0.000 1.046 37 E CA 0.041 56.421 56.400 -0.034 0.000 0.908 37 E CB 0.505 30.222 29.700 0.029 0.000 0.963 37 E HN 0.050 nan 8.360 nan 0.000 0.431 38 K N 2.013 122.333 120.400 -0.133 0.000 2.258 38 K HA 0.259 4.579 4.320 -0.000 0.000 0.284 38 K C -0.472 175.939 176.600 -0.316 0.000 1.051 38 K CA -0.390 55.775 56.287 -0.202 0.000 0.923 38 K CB 1.153 33.548 32.500 -0.175 0.000 1.046 38 K HN 0.355 nan 8.250 nan 0.000 0.474 39 V N -0.048 119.638 119.914 -0.381 0.000 2.709 39 V HA 0.422 4.542 4.120 -0.000 0.000 0.308 39 V C -0.523 175.360 176.094 -0.352 0.000 1.062 39 V CA -1.109 60.910 62.300 -0.468 0.000 0.901 39 V CB 1.293 32.719 31.823 -0.661 0.000 1.003 39 V HN 0.733 nan 8.190 nan 0.000 0.425 40 H N 3.928 122.918 119.070 -0.133 0.000 2.610 40 H HA 0.607 5.163 4.556 -0.000 0.000 0.336 40 H C -0.751 174.542 175.328 -0.058 0.000 1.087 40 H CA -0.408 55.595 56.048 -0.075 0.000 1.405 40 H CB 1.533 31.284 29.762 -0.019 0.000 1.460 40 H HN 0.526 nan 8.280 nan 0.000 0.538 41 L N 3.861 125.123 121.223 0.065 0.000 2.257 41 L HA 0.292 4.632 4.340 -0.000 0.000 0.290 41 L C -0.206 176.852 176.870 0.314 0.000 1.044 41 L CA -0.138 54.736 54.840 0.056 0.000 0.810 41 L CB 0.592 42.412 42.059 -0.398 0.000 1.193 41 L HN 0.517 nan 8.230 nan 0.000 0.425 42 K N 4.213 124.892 120.400 0.465 0.000 2.619 42 K HA 0.477 4.797 4.320 -0.000 0.000 0.251 42 K C -1.053 175.741 176.600 0.323 0.000 0.987 42 K CA -0.294 56.216 56.287 0.372 0.000 0.844 42 K CB 0.811 33.436 32.500 0.209 0.000 1.237 42 K HN 0.404 nan 8.250 nan 0.000 0.447 43 I N 2.641 123.284 120.570 0.121 0.000 2.648 43 I HA 0.037 4.207 4.170 -0.000 0.000 0.284 43 I C 0.304 176.535 176.117 0.190 0.000 1.153 43 I CA 0.151 61.448 61.300 -0.004 0.000 1.426 43 I CB 0.562 38.340 38.000 -0.371 0.000 1.381 43 I HN 0.611 nan 8.210 nan 0.000 0.571 44 D N 8.561 129.196 120.400 0.392 0.000 2.313 44 D HA 0.202 4.842 4.640 -0.000 0.000 0.239 44 D C -1.746 174.626 176.300 0.120 0.000 1.142 44 D CA -2.130 51.964 54.000 0.156 0.000 0.847 44 D CB 1.845 42.660 40.800 0.026 0.000 1.082 44 D HN 0.169 nan 8.370 nan 0.000 0.480 45 P HA -0.104 nan 4.420 nan 0.000 0.216 45 P C 1.120 178.437 177.300 0.028 0.000 1.150 45 P CA 0.950 64.065 63.100 0.025 0.000 0.843 45 P CB 0.369 32.076 31.700 0.011 0.000 0.787 46 S N -1.369 114.347 115.700 0.027 0.000 2.453 46 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 46 S C 0.880 175.493 174.600 0.021 0.000 1.005 46 S CA 0.540 58.750 58.200 0.017 0.000 0.949 46 S CB -0.340 62.865 63.200 0.008 0.000 0.774 46 S HN -0.059 nan 8.310 nan 0.000 0.510 47 V N 3.483 123.421 119.914 0.040 0.000 2.304 47 V HA 0.202 4.322 4.120 -0.000 0.000 0.269 47 V C -1.733 174.432 176.094 0.118 0.000 1.036 47 V CA -1.643 60.682 62.300 0.041 0.000 0.840 47 V CB 0.956 32.735 31.823 -0.073 0.000 1.036 47 V HN 0.121 nan 8.190 nan 0.000 0.466 48 P HA -0.115 nan 4.420 nan 0.000 0.213 48 P C 0.502 177.847 177.300 0.075 0.000 1.170 48 P CA 1.280 64.412 63.100 0.053 0.000 0.902 48 P CB 0.162 31.879 31.700 0.029 0.000 0.789 49 N N -1.331 117.429 118.700 0.099 0.000 2.379 49 N HA 0.238 4.978 4.740 -0.000 0.000 0.260 49 N C 1.268 176.906 175.510 0.213 0.000 1.254 49 N CA 0.717 53.834 53.050 0.110 0.000 0.958 49 N CB -0.417 38.119 38.487 0.081 0.000 1.208 49 N HN 0.179 nan 8.380 nan 0.000 0.532 50 G N -0.132 108.766 108.800 0.163 0.000 2.203 50 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 50 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 50 G C 0.223 175.232 174.900 0.182 0.000 1.012 50 G CA 0.337 45.574 45.100 0.227 0.000 0.749 50 G HN 0.528 nan 8.290 nan 0.000 0.512 51 R N -0.898 119.567 120.500 -0.058 0.000 2.583 51 R HA 0.645 4.985 4.340 -0.000 0.000 0.268 51 R C 0.548 176.755 176.300 -0.154 0.000 1.101 51 R CA 0.226 56.078 56.100 -0.414 0.000 1.180 51 R CB 0.328 30.365 30.300 -0.438 0.000 1.128 51 R HN 0.444 nan 8.270 nan 0.000 0.568 52 F N -2.355 117.544 119.950 -0.084 0.000 2.631 52 F HA 0.325 4.852 4.527 -0.000 0.000 0.328 52 F C 0.023 175.887 175.800 0.108 0.000 1.067 52 F CA -1.456 56.592 58.000 0.081 0.000 0.969 52 F CB 0.356 39.446 39.000 0.150 0.000 1.332 52 F HN 0.304 nan 8.300 nan 0.000 0.490 53 H N 2.755 122.076 119.070 0.418 0.000 3.091 53 H HA 0.167 4.723 4.556 -0.000 0.000 0.289 53 H C -1.915 173.442 175.328 0.048 0.000 0.995 53 H CA -1.636 54.481 56.048 0.116 0.000 1.461 53 H CB 1.261 31.021 29.762 -0.003 0.000 1.510 53 H HN 0.338 nan 8.280 nan 0.000 0.546 54 P HA -0.230 nan 4.420 nan 0.000 0.221 54 P C 1.345 178.711 177.300 0.111 0.000 1.151 54 P CA 1.599 64.701 63.100 0.003 0.000 0.843 54 P CB 0.074 31.689 31.700 -0.141 0.000 0.778 55 R N -2.266 118.300 120.500 0.110 0.000 2.285 55 R HA -0.051 4.289 4.340 -0.000 0.000 0.213 55 R C 1.047 177.218 176.300 -0.215 0.000 1.068 55 R CA 0.845 56.827 56.100 -0.197 0.000 1.004 55 R CB -0.381 29.579 30.300 -0.567 0.000 0.873 55 R HN 0.270 nan 8.270 nan 0.000 0.467 56 F N -0.158 119.934 119.950 0.237 0.000 2.695 56 F HA 0.166 4.693 4.527 0.000 0.000 0.303 56 F C 0.392 176.263 175.800 0.118 0.000 1.091 56 F CA -1.123 56.928 58.000 0.084 0.000 1.300 56 F CB -0.238 38.714 39.000 -0.079 0.000 1.071 56 F HN -0.231 nan 8.300 nan 0.000 0.578 57 D N 0.114 120.789 120.400 0.458 0.000 2.525 57 D HA 0.343 4.983 4.640 -0.000 0.000 0.235 57 D C 1.363 177.784 176.300 0.202 0.000 1.137 57 D CA 1.888 56.128 54.000 0.399 0.000 0.868 57 D CB 0.644 41.600 40.800 0.260 0.000 1.180 57 D HN 0.419 nan 8.370 nan 0.000 0.465 58 G N 2.241 111.134 108.800 0.154 0.000 2.234 58 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.235 58 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.235 58 G C 0.418 175.354 174.900 0.059 0.000 0.997 58 G CA -0.207 44.942 45.100 0.082 0.000 0.623 58 G HN 0.518 nan 8.290 nan 0.000 0.514 59 Q N 0.700 120.529 119.800 0.048 0.000 2.454 59 Q HA 0.513 4.853 4.340 -0.000 0.000 0.247 59 Q C -0.320 175.682 176.000 0.003 0.000 1.028 59 Q CA 0.810 56.614 55.803 0.003 0.000 0.910 59 Q CB 0.925 29.622 28.738 -0.067 0.000 1.276 59 Q HN 0.272 nan 8.270 nan 0.000 0.489 60 T N 1.234 115.785 114.554 -0.005 0.000 2.930 60 T HA 0.542 4.892 4.350 -0.000 0.000 0.313 60 T C -0.095 174.549 174.700 -0.093 0.000 1.019 60 T CA -0.556 61.540 62.100 -0.006 0.000 1.004 60 T CB 1.173 70.102 68.868 0.102 0.000 0.987 60 T HN 0.658 nan 8.240 nan 0.000 0.456 61 G N 1.443 110.149 108.800 -0.157 0.000 2.971 61 G HA2 0.703 4.663 3.960 -0.000 0.000 0.235 61 G HA3 0.703 4.663 3.960 -0.000 0.000 0.235 61 G C -0.891 173.909 174.900 -0.166 0.000 1.351 61 G CA -0.653 44.349 45.100 -0.162 0.000 1.039 61 G HN 0.512 nan 8.290 nan 0.000 0.563 62 T N 0.480 114.948 114.554 -0.144 0.000 2.809 62 T HA 0.427 4.777 4.350 -0.000 0.000 0.284 62 T C -0.080 174.554 174.700 -0.111 0.000 0.992 62 T CA -0.248 61.778 62.100 -0.123 0.000 0.957 62 T CB 1.616 70.433 68.868 -0.085 0.000 0.942 62 T HN 0.329 nan 8.240 nan 0.000 0.439 63 V N 4.259 124.100 119.914 -0.121 0.000 2.599 63 V HA 0.124 4.244 4.120 -0.000 0.000 0.300 63 V C 0.481 176.577 176.094 0.004 0.000 1.034 63 V CA 0.428 62.692 62.300 -0.060 0.000 1.115 63 V CB 0.275 32.069 31.823 -0.049 0.000 0.934 63 V HN 0.813 nan 8.190 nan 0.000 0.485 64 E N 4.122 124.341 120.200 0.031 0.000 3.352 64 E HA 0.461 4.811 4.350 -0.000 0.000 0.254 64 E C 0.250 176.877 176.600 0.045 0.000 1.229 64 E CA 0.333 56.750 56.400 0.028 0.000 0.949 64 E CB 1.284 30.983 29.700 -0.002 0.000 1.373 64 E HN 1.036 nan 8.360 nan 0.000 0.392 65 G N 2.345 111.189 108.800 0.074 0.000 2.746 65 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.685 65 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.685 65 G C -0.484 174.448 174.900 0.055 0.000 1.350 65 G CA -0.398 44.733 45.100 0.051 0.000 0.837 65 G HN 0.346 nan 8.290 nan 0.000 0.564 66 K N -1.099 119.292 120.400 -0.016 0.000 2.409 66 K HA 0.841 5.161 4.320 -0.000 0.000 0.252 66 K C -0.518 176.048 176.600 -0.057 0.000 1.036 66 K CA -1.110 55.131 56.287 -0.078 0.000 0.871 66 K CB 2.038 34.354 32.500 -0.308 0.000 1.374 66 K HN 0.676 nan 8.250 nan 0.000 0.459 67 Q N 0.289 120.056 119.800 -0.056 0.000 2.533 67 Q HA 0.379 4.719 4.340 -0.000 0.000 0.251 67 Q C -0.265 175.714 176.000 -0.034 0.000 0.966 67 Q CA 0.267 56.053 55.803 -0.028 0.000 0.714 67 Q CB 1.185 29.924 28.738 0.002 0.000 1.284 67 Q HN 0.979 nan 8.270 nan 0.000 0.478 68 G N 2.941 111.715 108.800 -0.043 0.000 2.512 68 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 68 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 68 G C 0.117 174.974 174.900 -0.072 0.000 1.199 68 G CA 0.156 45.234 45.100 -0.037 0.000 0.941 68 G HN 0.666 nan 8.290 nan 0.000 0.569 69 D N 1.412 121.780 120.400 -0.052 0.000 2.323 69 D HA 0.333 4.973 4.640 -0.000 0.000 0.209 69 D C 1.695 177.933 176.300 -0.104 0.000 0.973 69 D CA 1.114 55.065 54.000 -0.082 0.000 0.874 69 D CB -0.265 40.523 40.800 -0.020 0.000 0.930 69 D HN 0.884 nan 8.370 nan 0.000 0.521 70 A N 0.370 123.175 122.820 -0.025 0.000 2.445 70 A HA 0.245 4.565 4.320 -0.000 0.000 0.242 70 A C -0.550 177.035 177.584 0.003 0.000 1.075 70 A CA 0.001 52.074 52.037 0.060 0.000 0.777 70 A CB 0.068 19.123 19.000 0.091 0.000 1.013 70 A HN -0.010 nan 8.150 nan 0.000 0.493 71 Y N 0.347 120.697 120.300 0.084 0.000 2.453 71 Y HA 0.415 4.965 4.550 -0.000 0.000 0.326 71 Y C 0.663 176.578 175.900 0.025 0.000 1.186 71 Y CA -0.134 58.001 58.100 0.058 0.000 1.200 71 Y CB 1.603 40.100 38.460 0.061 0.000 1.247 71 Y HN 0.522 nan 8.280 nan 0.000 0.482 72 K N 2.279 122.780 120.400 0.170 0.000 2.404 72 K HA 0.473 4.793 4.320 -0.000 0.000 0.257 72 K C -1.486 175.130 176.600 0.028 0.000 1.026 72 K CA -0.435 55.892 56.287 0.068 0.000 0.951 72 K CB 1.117 33.639 32.500 0.037 0.000 1.203 72 K HN 0.328 nan 8.250 nan 0.000 0.446 73 V N 2.518 122.413 119.914 -0.031 0.000 2.472 73 V HA 0.198 4.318 4.120 -0.000 0.000 0.290 73 V C -0.055 175.960 176.094 -0.132 0.000 1.037 73 V CA -0.882 61.356 62.300 -0.102 0.000 0.908 73 V CB 1.586 33.306 31.823 -0.171 0.000 0.985 73 V HN 0.601 nan 8.190 nan 0.000 0.454 74 D N 4.250 124.575 120.400 -0.125 0.000 2.198 74 D HA 0.663 5.303 4.640 -0.000 0.000 0.245 74 D C -0.133 176.068 176.300 -0.164 0.000 1.079 74 D CA 0.085 54.006 54.000 -0.132 0.000 0.854 74 D CB 2.080 42.825 40.800 -0.092 0.000 1.148 74 D HN 0.597 nan 8.370 nan 0.000 0.456 75 I N -2.361 118.090 120.570 -0.200 0.000 3.264 75 I HA 0.667 4.837 4.170 -0.000 0.000 0.315 75 I C -1.170 174.846 176.117 -0.168 0.000 1.154 75 I CA -1.119 60.058 61.300 -0.204 0.000 0.962 75 I CB 2.185 40.003 38.000 -0.304 0.000 1.265 75 I HN -0.038 nan 8.210 nan 0.000 0.463 76 V N 1.942 121.780 119.914 -0.127 0.000 2.409 76 V HA 0.300 4.420 4.120 -0.000 0.000 0.290 76 V C -1.131 174.931 176.094 -0.053 0.000 1.017 76 V CA -0.183 62.067 62.300 -0.083 0.000 0.841 76 V CB 1.196 32.987 31.823 -0.054 0.000 1.003 76 V HN 0.736 nan 8.190 nan 0.000 0.426 77 D N 4.136 124.513 120.400 -0.039 0.000 2.365 77 D HA 0.496 5.136 4.640 -0.000 0.000 0.237 77 D C 1.042 177.359 176.300 0.029 0.000 1.190 77 D CA 1.700 55.722 54.000 0.037 0.000 0.867 77 D CB 1.086 41.950 40.800 0.106 0.000 1.050 77 D HN 0.789 nan 8.370 nan 0.000 0.491 78 G N 3.936 112.753 108.800 0.028 0.000 2.846 78 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.317 78 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.317 78 G C 0.885 175.788 174.900 0.004 0.000 1.210 78 G CA 0.382 45.491 45.100 0.016 0.000 0.972 78 G HN 0.896 nan 8.290 nan 0.000 0.567 79 G N 0.378 109.179 108.800 0.002 0.000 3.596 79 G HA2 0.517 4.477 3.960 -0.000 0.000 0.274 79 G HA3 0.517 4.477 3.960 -0.000 0.000 0.274 79 G C 0.283 175.177 174.900 -0.009 0.000 1.007 79 G CA 1.099 46.196 45.100 -0.005 0.000 0.825 79 G HN 0.682 nan 8.290 nan 0.000 0.508 80 K N 0.969 121.363 120.400 -0.010 0.000 2.164 80 K HA 0.419 4.739 4.320 -0.000 0.000 0.258 80 K C -0.731 175.848 176.600 -0.035 0.000 0.951 80 K CA -0.555 55.722 56.287 -0.016 0.000 0.844 80 K CB 1.659 34.155 32.500 -0.006 0.000 1.099 80 K HN 0.059 nan 8.250 nan 0.000 0.435 81 E N 2.826 123.001 120.200 -0.041 0.000 2.313 81 E HA 0.173 4.523 4.350 -0.000 0.000 0.276 81 E C -1.113 175.440 176.600 -0.077 0.000 1.031 81 E CA -0.093 56.270 56.400 -0.061 0.000 0.857 81 E CB 0.974 30.645 29.700 -0.048 0.000 1.040 81 E HN 0.346 nan 8.360 nan 0.000 0.408 82 K N 1.518 121.845 120.400 -0.122 0.000 2.532 82 K HA 0.392 4.712 4.320 -0.000 0.000 0.265 82 K C -1.328 175.166 176.600 -0.176 0.000 0.948 82 K CA -0.802 55.395 56.287 -0.151 0.000 0.842 82 K CB 2.356 34.721 32.500 -0.225 0.000 1.392 82 K HN 0.317 nan 8.250 nan 0.000 0.436 83 T N 1.922 116.390 114.554 -0.144 0.000 2.797 83 T HA 0.539 4.889 4.350 -0.000 0.000 0.279 83 T C -0.368 174.251 174.700 -0.136 0.000 0.991 83 T CA -0.576 61.450 62.100 -0.124 0.000 0.979 83 T CB 0.536 69.365 68.868 -0.064 0.000 0.943 83 T HN 0.307 nan 8.240 nan 0.000 0.444 84 I N 3.731 124.212 120.570 -0.149 0.000 2.406 84 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 84 I C -0.412 175.701 176.117 -0.006 0.000 0.999 84 I CA -1.091 60.142 61.300 -0.111 0.000 1.124 84 I CB 1.705 39.555 38.000 -0.250 0.000 1.289 84 I HN 0.358 nan 8.210 nan 0.000 0.441 85 I N 7.064 127.674 120.570 0.066 0.000 2.322 85 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 85 I C -0.067 176.155 176.117 0.175 0.000 1.060 85 I CA -0.083 61.281 61.300 0.106 0.000 1.309 85 I CB 0.867 38.925 38.000 0.097 0.000 1.415 85 I HN 0.250 nan 8.210 nan 0.000 0.492 86 V N 6.864 126.901 119.914 0.205 0.000 2.851 86 V HA 0.532 4.652 4.120 -0.000 0.000 0.307 86 V C 0.121 176.415 176.094 0.333 0.000 1.129 86 V CA -0.404 62.075 62.300 0.299 0.000 0.932 86 V CB 2.518 34.548 31.823 0.347 0.000 1.024 86 V HN 0.890 nan 8.190 nan 0.000 0.426 87 T N 3.674 118.448 114.554 0.367 0.000 2.868 87 T HA 0.580 4.930 4.350 -0.000 0.000 0.292 87 T C 1.429 176.328 174.700 0.331 0.000 1.028 87 T CA 0.200 62.508 62.100 0.346 0.000 1.059 87 T CB 1.519 70.539 68.868 0.253 0.000 0.991 87 T HN 1.512 nan 8.240 nan 0.000 0.531 88 A N 1.596 124.633 122.820 0.362 0.000 1.948 88 A HA 0.063 4.383 4.320 -0.000 0.000 0.220 88 A C 2.678 180.369 177.584 0.178 0.000 1.177 88 A CA 2.045 54.288 52.037 0.344 0.000 0.636 88 A CB -1.635 17.567 19.000 0.338 0.000 0.815 88 A HN 1.376 nan 8.150 nan 0.000 0.449 89 A N -1.247 121.593 122.820 0.032 0.000 2.042 89 A HA -0.237 4.083 4.320 -0.000 0.000 0.222 89 A C 1.680 179.099 177.584 -0.275 0.000 1.167 89 A CA 1.776 53.704 52.037 -0.181 0.000 0.649 89 A CB -0.779 18.000 19.000 -0.369 0.000 0.809 89 A HN 0.718 nan 8.150 nan 0.000 0.457 90 H N -1.869 117.293 119.070 0.154 0.000 2.528 90 H HA 0.477 5.033 4.556 -0.000 0.000 0.282 90 H C -0.311 175.138 175.328 0.201 0.000 1.097 90 H CA -0.089 56.067 56.048 0.180 0.000 1.121 90 H CB -0.038 29.853 29.762 0.215 0.000 1.590 90 H HN 0.328 nan 8.280 nan 0.000 0.553 91 L N 0.976 122.320 121.223 0.201 0.000 2.323 91 L HA 0.589 4.929 4.340 -0.000 0.000 0.265 91 L C -0.106 176.839 176.870 0.126 0.000 1.012 91 L CA -1.065 53.812 54.840 0.062 0.000 0.820 91 L CB 2.073 43.984 42.059 -0.246 0.000 1.334 91 L HN -0.111 nan 8.230 nan 0.000 0.427 92 R N 1.206 121.740 120.500 0.056 0.000 2.651 92 R HA 0.440 4.780 4.340 -0.000 0.000 0.278 92 R C -1.027 175.309 176.300 0.059 0.000 1.010 92 R CA -0.925 55.269 56.100 0.156 0.000 0.896 92 R CB 2.266 32.685 30.300 0.199 0.000 1.211 92 R HN 0.578 nan 8.270 nan 0.000 0.456 93 R N 1.469 122.073 120.500 0.172 0.000 2.537 93 R HA 0.028 4.368 4.340 -0.000 0.000 0.280 93 R C 0.349 176.610 176.300 -0.065 0.000 1.058 93 R CA 0.063 56.209 56.100 0.077 0.000 1.057 93 R CB 0.766 31.157 30.300 0.151 0.000 0.973 93 R HN 0.489 nan 8.270 nan 0.000 0.438 94 Q N 2.699 122.350 119.800 -0.249 0.000 2.327 94 Q HA 0.040 4.380 4.340 -0.000 0.000 0.254 94 Q C -0.681 175.300 176.000 -0.030 0.000 0.952 94 Q CA -0.097 55.529 55.803 -0.296 0.000 0.884 94 Q CB 0.756 29.236 28.738 -0.429 0.000 1.224 94 Q HN 0.527 nan 8.270 nan 0.000 0.422 95 E N 0.000 120.246 120.200 0.077 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.437 56.400 0.061 0.000 0.976 95 E CB 0.000 29.717 29.700 0.028 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440