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 1qe6_1_A DATA FIRST_RESID 5 DATA SEQUENCE cRcQcIKTYS KPFHPKFIKE LRVIESGPcc ANTEIIVKLS DGRELcLDPK DATA SEQUENCE ENWVQRVVEK FLKRAENS 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 5 c HA 0.000 nan 4.570 nan 0.000 0.325 5 c C 0.000 174.088 174.090 -0.004 0.000 1.270 5 c CA 0.000 56.327 56.329 -0.004 0.000 1.963 5 c CB 0.000 42.508 42.510 -0.003 0.000 2.134 6 R N 0.210 120.708 120.500 -0.004 0.000 2.905 6 R HA 0.894 5.233 4.340 -0.002 0.000 0.260 6 R C -0.595 175.702 176.300 -0.005 0.000 1.086 6 R CA -0.464 55.633 56.100 -0.004 0.000 0.978 6 R CB 0.192 30.489 30.300 -0.004 0.000 1.215 6 R HN 0.288 nan 8.270 nan 0.000 0.480 7 c N 1.285 119.882 118.600 -0.005 0.000 2.605 7 c HA 0.180 4.749 4.570 -0.002 0.000 0.404 7 c C 1.194 175.279 174.090 -0.008 0.000 1.284 7 c CA -0.467 55.858 56.329 -0.006 0.000 2.199 7 c CB 1.084 43.592 42.510 -0.004 0.000 2.647 7 c HN 0.762 nan 8.230 nan 0.000 0.604 8 Q N 0.302 120.096 119.800 -0.011 0.000 2.392 8 Q HA 0.114 4.453 4.340 -0.002 0.000 0.203 8 Q C 0.063 176.054 176.000 -0.015 0.000 0.917 8 Q CA 0.502 56.296 55.803 -0.015 0.000 0.939 8 Q CB 0.208 28.933 28.738 -0.021 0.000 1.063 8 Q HN 0.797 nan 8.270 nan 0.000 0.516 9 c N 0.588 119.182 118.600 -0.009 0.000 2.498 9 c HA 0.473 5.041 4.570 -0.002 0.000 0.316 9 c C 1.586 175.678 174.090 0.004 0.000 1.209 9 c CA -0.799 55.528 56.329 -0.004 0.000 1.518 9 c CB 1.023 43.532 42.510 -0.003 0.000 2.147 9 c HN 0.223 nan 8.230 nan 0.000 0.483 10 I N 1.427 122.003 120.570 0.009 0.000 2.729 10 I HA 0.119 4.288 4.170 -0.002 0.000 0.256 10 I C 0.652 176.781 176.117 0.021 0.000 1.115 10 I CA 1.032 62.340 61.300 0.013 0.000 1.446 10 I CB -0.860 37.148 38.000 0.013 0.000 1.176 10 I HN 0.695 nan 8.210 nan 0.000 0.446 11 K N 0.771 121.190 120.400 0.032 0.000 2.502 11 K HA 0.487 4.806 4.320 -0.002 0.000 0.257 11 K C -0.388 176.251 176.600 0.065 0.000 0.938 11 K CA -0.658 55.655 56.287 0.043 0.000 0.819 11 K CB 0.967 33.494 32.500 0.045 0.000 1.333 11 K HN 0.026 nan 8.250 nan 0.000 0.434 12 T N -1.158 113.439 114.554 0.072 0.000 2.909 12 T HA 0.272 4.620 4.350 -0.002 0.000 0.289 12 T C -0.559 174.241 174.700 0.166 0.000 1.005 12 T CA -0.571 61.592 62.100 0.105 0.000 1.084 12 T CB 0.352 69.270 68.868 0.084 0.000 0.975 12 T HN 0.459 nan 8.240 nan 0.000 0.509 13 Y N 1.517 121.855 120.300 0.064 0.000 2.335 13 Y HA 0.420 4.969 4.550 -0.002 0.000 0.331 13 Y C 1.263 177.294 175.900 0.218 0.000 1.094 13 Y CA 0.029 58.190 58.100 0.101 0.000 1.253 13 Y CB 1.441 39.933 38.460 0.052 0.000 1.203 13 Y HN 0.830 nan 8.280 nan 0.000 0.508 14 S N 3.361 118.964 115.700 -0.162 0.000 2.687 14 S HA 0.261 4.730 4.470 -0.002 0.000 0.247 14 S C 0.061 174.552 174.600 -0.182 0.000 1.050 14 S CA -0.374 57.826 58.200 0.000 0.000 1.063 14 S CB 0.007 63.214 63.200 0.012 0.000 1.039 14 S HN 0.604 nan 8.310 nan 0.000 0.580 15 K N 2.749 122.819 120.400 -0.549 0.000 2.295 15 K HA 0.315 4.633 4.320 -0.002 0.000 0.270 15 K C -2.705 173.901 176.600 0.009 0.000 1.011 15 K CA -1.613 54.471 56.287 -0.339 0.000 0.953 15 K CB 0.296 32.526 32.500 -0.450 0.000 0.956 15 K HN 0.117 nan 8.250 nan 0.000 0.477 16 P HA 0.059 nan 4.420 nan 0.000 0.268 16 P C -1.136 176.347 177.300 0.305 0.000 1.205 16 P CA -0.015 63.124 63.100 0.065 0.000 0.771 16 P CB 0.271 31.941 31.700 -0.051 0.000 0.858 17 F N -1.006 119.039 119.950 0.159 0.000 2.686 17 F HA 0.489 5.016 4.527 -0.001 0.000 0.311 17 F C -1.138 174.782 175.800 0.201 0.000 1.128 17 F CA -1.189 56.942 58.000 0.220 0.000 0.946 17 F CB 1.161 40.327 39.000 0.277 0.000 1.336 17 F HN 0.209 nan 8.300 nan 0.000 0.457 18 H N 4.180 123.432 119.070 0.304 0.000 2.705 18 H HA 0.359 4.914 4.556 -0.002 0.000 0.291 18 H C -1.927 173.541 175.328 0.233 0.000 1.085 18 H CA -2.516 53.602 56.048 0.116 0.000 1.357 18 H CB 1.830 31.661 29.762 0.115 0.000 1.419 18 H HN 0.428 nan 8.280 nan 0.000 0.462 19 P HA -0.228 nan 4.420 nan 0.000 0.217 19 P C 1.217 178.741 177.300 0.373 0.000 1.148 19 P CA 1.435 64.771 63.100 0.393 0.000 0.828 19 P CB 0.230 32.026 31.700 0.160 0.000 0.783 20 K N -0.815 119.779 120.400 0.323 0.000 2.360 20 K HA -0.130 4.189 4.320 -0.002 0.000 0.201 20 K C 1.149 177.670 176.600 -0.132 0.000 1.046 20 K CA 1.208 57.455 56.287 -0.066 0.000 0.940 20 K CB -0.805 31.383 32.500 -0.520 0.000 0.748 20 K HN 0.052 nan 8.250 nan 0.000 0.465 21 F N 1.626 121.673 119.950 0.162 0.000 2.765 21 F HA 0.322 4.848 4.527 -0.001 0.000 0.302 21 F C 0.630 176.482 175.800 0.086 0.000 1.111 21 F CA -0.723 57.340 58.000 0.106 0.000 1.359 21 F CB 0.031 39.091 39.000 0.100 0.000 1.097 21 F HN -0.132 nan 8.300 nan 0.000 0.577 22 I N 1.754 122.467 120.570 0.238 0.000 2.471 22 I HA 0.012 4.181 4.170 -0.002 0.000 0.286 22 I C 1.179 177.339 176.117 0.072 0.000 1.079 22 I CA 0.244 61.551 61.300 0.011 0.000 1.398 22 I CB 0.932 38.799 38.000 -0.222 0.000 1.403 22 I HN 0.169 nan 8.210 nan 0.000 0.530 23 K N 4.434 124.851 120.400 0.029 0.000 2.391 23 K HA 0.351 4.670 4.320 -0.002 0.000 0.197 23 K C 0.352 177.075 176.600 0.205 0.000 1.087 23 K CA -0.214 56.191 56.287 0.197 0.000 1.012 23 K CB 0.974 33.555 32.500 0.135 0.000 0.925 23 K HN 0.538 nan 8.250 nan 0.000 0.547 24 E N 0.962 121.127 120.200 -0.058 0.000 2.343 24 E HA 0.349 4.698 4.350 -0.002 0.000 0.278 24 E C -2.098 174.370 176.600 -0.220 0.000 0.910 24 E CA -0.944 55.454 56.400 -0.005 0.000 0.757 24 E CB 2.045 31.753 29.700 0.015 0.000 1.218 24 E HN 0.112 nan 8.360 nan 0.000 0.435 25 L N 3.317 124.503 121.223 -0.063 0.000 2.386 25 L HA 0.636 4.974 4.340 -0.002 0.000 0.271 25 L C -1.416 175.452 176.870 -0.003 0.000 0.993 25 L CA -0.363 54.421 54.840 -0.094 0.000 0.819 25 L CB 1.768 43.824 42.059 -0.005 0.000 1.294 25 L HN 0.550 nan 8.230 nan 0.000 0.414 26 R N 3.485 123.964 120.500 -0.035 0.000 2.575 26 R HA 0.814 5.153 4.340 -0.002 0.000 0.293 26 R C -1.976 174.313 176.300 -0.019 0.000 0.983 26 R CA -0.624 55.466 56.100 -0.016 0.000 0.887 26 R CB 2.001 32.284 30.300 -0.027 0.000 1.184 26 R HN 0.553 nan 8.270 nan 0.000 0.445 27 V N 6.534 126.445 119.914 -0.005 0.000 2.409 27 V HA 0.428 4.547 4.120 -0.002 0.000 0.290 27 V C -0.307 175.783 176.094 -0.007 0.000 1.017 27 V CA -0.638 61.657 62.300 -0.008 0.000 0.841 27 V CB 1.595 33.417 31.823 -0.000 0.000 1.003 27 V HN 0.657 nan 8.190 nan 0.000 0.426 28 I N 3.435 123.998 120.570 -0.012 0.000 2.354 28 I HA 0.428 4.597 4.170 -0.002 0.000 0.286 28 I C 0.483 176.595 176.117 -0.009 0.000 1.007 28 I CA -0.360 60.934 61.300 -0.009 0.000 1.167 28 I CB 1.415 39.408 38.000 -0.011 0.000 1.320 28 I HN 0.620 nan 8.210 nan 0.000 0.458 29 E N 4.304 124.500 120.200 -0.006 0.000 2.404 29 E HA 0.146 4.495 4.350 -0.002 0.000 0.261 29 E C -0.070 176.527 176.600 -0.005 0.000 1.074 29 E CA -0.354 56.042 56.400 -0.006 0.000 0.917 29 E CB 1.001 30.699 29.700 -0.003 0.000 0.965 29 E HN 0.699 nan 8.360 nan 0.000 0.433 30 S N 1.093 116.790 115.700 -0.005 0.000 2.573 30 S HA 0.557 5.026 4.470 -0.002 0.000 0.277 30 S C 0.435 175.034 174.600 -0.003 0.000 1.346 30 S CA -0.220 57.978 58.200 -0.004 0.000 1.034 30 S CB 1.479 64.676 63.200 -0.004 0.000 0.879 30 S HN 0.770 nan 8.310 nan 0.000 0.528 31 G N 0.377 109.176 108.800 -0.003 0.000 2.392 31 G HA2 0.425 4.383 3.960 -0.002 0.000 0.260 31 G HA3 0.425 4.383 3.960 -0.002 0.000 0.260 31 G C -2.765 172.134 174.900 -0.002 0.000 1.226 31 G CA -0.576 44.523 45.100 -0.002 0.000 0.913 31 G HN 0.436 nan 8.290 nan 0.000 0.483 32 P HA 0.103 nan 4.420 nan 0.000 0.221 32 P C 1.510 178.809 177.300 -0.002 0.000 1.145 32 P CA 1.226 64.325 63.100 -0.001 0.000 0.795 32 P CB 0.066 31.765 31.700 -0.001 0.000 0.775 33 c N -2.852 115.747 118.600 -0.002 0.000 2.551 33 c HA 0.295 4.864 4.570 -0.002 0.000 0.277 33 c C 1.150 175.238 174.090 -0.003 0.000 1.349 33 c CA -0.014 56.313 56.329 -0.003 0.000 1.750 33 c CB -0.652 41.856 42.510 -0.004 0.000 2.058 33 c HN 0.259 nan 8.230 nan 0.000 0.518 34 c N 0.163 118.762 118.600 -0.003 0.000 2.871 34 c HA 0.596 5.164 4.570 -0.002 0.000 0.378 34 c C 1.328 175.416 174.090 -0.003 0.000 1.052 34 c CA -0.171 56.157 56.329 -0.003 0.000 1.250 34 c CB 0.307 42.814 42.510 -0.005 0.000 1.689 34 c HN 0.551 nan 8.230 nan 0.000 0.506 35 A N 4.592 127.410 122.820 -0.002 0.000 2.019 35 A HA 0.016 4.335 4.320 -0.002 0.000 0.219 35 A C 0.680 178.263 177.584 -0.002 0.000 1.164 35 A CA 1.369 53.405 52.037 -0.001 0.000 0.644 35 A CB -0.377 18.623 19.000 -0.000 0.000 0.805 35 A HN 0.923 nan 8.150 nan 0.000 0.449 36 N N -1.437 117.261 118.700 -0.003 0.000 2.384 36 N HA 0.446 5.185 4.740 -0.002 0.000 0.301 36 N C -0.759 174.747 175.510 -0.007 0.000 1.133 36 N CA -0.380 52.668 53.050 -0.004 0.000 0.853 36 N CB 1.170 39.655 38.487 -0.003 0.000 1.241 36 N HN -0.039 nan 8.380 nan 0.000 0.502 37 T N 1.161 115.709 114.554 -0.010 0.000 2.919 37 T HA 0.100 4.449 4.350 -0.002 0.000 0.302 37 T C -0.247 174.443 174.700 -0.017 0.000 1.031 37 T CA 0.197 62.289 62.100 -0.013 0.000 1.127 37 T CB 0.172 69.032 68.868 -0.015 0.000 0.952 37 T HN 0.359 nan 8.240 nan 0.000 0.540 38 E N 1.954 122.143 120.200 -0.018 0.000 2.199 38 E HA 0.498 4.847 4.350 -0.002 0.000 0.269 38 E C -0.668 175.914 176.600 -0.031 0.000 0.899 38 E CA -0.599 55.787 56.400 -0.023 0.000 0.772 38 E CB 1.892 31.581 29.700 -0.020 0.000 1.155 38 E HN 0.469 nan 8.360 nan 0.000 0.408 39 I N 4.459 125.003 120.570 -0.042 0.000 2.411 39 I HA 0.364 4.532 4.170 -0.002 0.000 0.284 39 I C -0.849 175.227 176.117 -0.068 0.000 1.012 39 I CA -0.554 60.713 61.300 -0.055 0.000 1.119 39 I CB 1.044 39.003 38.000 -0.069 0.000 1.261 39 I HN 0.351 nan 8.210 nan 0.000 0.448 40 I N 7.382 127.908 120.570 -0.074 0.000 2.389 40 I HA 0.374 4.542 4.170 -0.002 0.000 0.288 40 I C -0.179 175.861 176.117 -0.128 0.000 0.999 40 I CA -0.890 60.353 61.300 -0.095 0.000 1.129 40 I CB 1.952 39.905 38.000 -0.077 0.000 1.288 40 I HN 0.245 nan 8.210 nan 0.000 0.444 41 V N 2.614 122.422 119.914 -0.176 0.000 2.581 41 V HA 0.591 4.709 4.120 -0.002 0.000 0.303 41 V C -0.457 175.501 176.094 -0.226 0.000 1.041 41 V CA -0.835 61.325 62.300 -0.232 0.000 0.907 41 V CB 1.683 33.339 31.823 -0.279 0.000 0.994 41 V HN 0.723 nan 8.190 nan 0.000 0.442 42 K N 4.115 124.393 120.400 -0.203 0.000 2.240 42 K HA 0.632 4.951 4.320 -0.002 0.000 0.271 42 K C -0.888 175.630 176.600 -0.137 0.000 1.018 42 K CA -0.674 55.522 56.287 -0.153 0.000 0.874 42 K CB 1.294 33.736 32.500 -0.098 0.000 1.098 42 K HN 0.817 nan 8.250 nan 0.000 0.458 43 L N 1.996 123.140 121.223 -0.132 0.000 2.421 43 L HA 0.154 4.492 4.340 -0.002 0.000 0.263 43 L C 1.738 178.590 176.870 -0.030 0.000 1.122 43 L CA -0.242 54.560 54.840 -0.063 0.000 0.804 43 L CB 1.503 43.504 42.059 -0.097 0.000 1.150 43 L HN 0.759 nan 8.230 nan 0.000 0.457 44 S N 0.834 116.556 115.700 0.036 0.000 2.374 44 S HA -0.207 4.262 4.470 -0.002 0.000 0.227 44 S C 1.289 175.849 174.600 -0.067 0.000 1.037 44 S CA 1.900 60.111 58.200 0.018 0.000 1.024 44 S CB -0.330 62.930 63.200 0.099 0.000 0.861 44 S HN 0.910 nan 8.310 nan 0.000 0.456 45 D N -0.416 119.901 120.400 -0.139 0.000 2.390 45 D HA 0.189 4.828 4.640 -0.002 0.000 0.235 45 D C 1.386 177.625 176.300 -0.102 0.000 1.040 45 D CA 0.976 54.889 54.000 -0.146 0.000 0.923 45 D CB -0.933 39.753 40.800 -0.190 0.000 0.886 45 D HN 0.560 nan 8.370 nan 0.000 0.532 46 G N -0.229 108.520 108.800 -0.085 0.000 2.284 46 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.247 46 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.247 46 G C 0.527 175.370 174.900 -0.096 0.000 1.012 46 G CA -0.017 45.038 45.100 -0.076 0.000 0.618 46 G HN 0.458 nan 8.290 nan 0.000 0.521 47 R N 1.246 121.673 120.500 -0.122 0.000 2.698 47 R HA 0.325 4.664 4.340 -0.002 0.000 0.266 47 R C -0.173 176.016 176.300 -0.184 0.000 1.026 47 R CA 0.601 56.607 56.100 -0.157 0.000 1.102 47 R CB 0.232 30.414 30.300 -0.198 0.000 0.978 47 R HN 0.478 nan 8.270 nan 0.000 0.436 48 E N 3.075 123.159 120.200 -0.193 0.000 2.216 48 E HA 0.258 4.607 4.350 -0.002 0.000 0.260 48 E C -1.019 175.432 176.600 -0.247 0.000 0.880 48 E CA -0.448 55.835 56.400 -0.195 0.000 0.765 48 E CB 1.430 31.052 29.700 -0.130 0.000 1.174 48 E HN 0.283 nan 8.360 nan 0.000 0.417 49 L N 2.187 123.223 121.223 -0.312 0.000 2.329 49 L HA 0.524 4.863 4.340 -0.002 0.000 0.279 49 L C -0.498 176.264 176.870 -0.181 0.000 1.014 49 L CA -1.006 53.630 54.840 -0.340 0.000 0.814 49 L CB 1.644 43.330 42.059 -0.622 0.000 1.257 49 L HN 0.487 nan 8.230 nan 0.000 0.424 50 c N 4.101 122.656 118.600 -0.075 0.000 2.347 50 c HA 0.578 5.147 4.570 -0.002 0.000 0.353 50 c C 0.317 174.418 174.090 0.019 0.000 1.273 50 c CA -0.524 55.788 56.329 -0.028 0.000 1.861 50 c CB -0.271 42.239 42.510 -0.000 0.000 2.420 50 c HN 0.542 nan 8.230 nan 0.000 0.542 51 L N 2.790 123.998 121.223 -0.026 0.000 2.334 51 L HA 0.425 4.764 4.340 -0.002 0.000 0.273 51 L C -0.012 176.816 176.870 -0.070 0.000 1.013 51 L CA -0.443 54.373 54.840 -0.040 0.000 0.816 51 L CB 1.112 43.097 42.059 -0.124 0.000 1.278 51 L HN 0.526 nan 8.230 nan 0.000 0.431 52 D N 3.312 123.666 120.400 -0.077 0.000 2.338 52 D HA 0.117 4.756 4.640 -0.002 0.000 0.255 52 D C -1.755 174.468 176.300 -0.127 0.000 1.237 52 D CA -1.739 52.221 54.000 -0.067 0.000 0.883 52 D CB 1.594 42.385 40.800 -0.016 0.000 1.087 52 D HN 0.191 nan 8.370 nan 0.000 0.485 53 P HA -0.066 nan 4.420 nan 0.000 0.225 53 P C 0.681 177.933 177.300 -0.079 0.000 1.148 53 P CA 0.956 64.002 63.100 -0.090 0.000 0.779 53 P CB 0.296 31.963 31.700 -0.055 0.000 0.780 54 K N -0.861 119.503 120.400 -0.060 0.000 2.361 54 K HA 0.042 4.361 4.320 -0.002 0.000 0.196 54 K C 0.503 177.081 176.600 -0.036 0.000 1.039 54 K CA 0.244 56.510 56.287 -0.035 0.000 1.001 54 K CB 0.136 32.629 32.500 -0.011 0.000 0.795 54 K HN 0.181 nan 8.250 nan 0.000 0.495 55 E N 1.141 121.293 120.200 -0.080 0.000 2.316 55 E HA 0.016 4.364 4.350 -0.002 0.000 0.275 55 E C 0.004 176.539 176.600 -0.108 0.000 1.029 55 E CA 0.131 56.491 56.400 -0.066 0.000 0.871 55 E CB 0.993 30.605 29.700 -0.146 0.000 1.022 55 E HN 0.165 nan 8.360 nan 0.000 0.418 56 N N 2.676 121.394 118.700 0.030 0.000 2.166 56 N HA -0.139 4.599 4.740 -0.002 0.000 0.186 56 N C 1.723 177.275 175.510 0.070 0.000 1.019 56 N CA 1.280 54.357 53.050 0.045 0.000 0.856 56 N CB -0.076 38.464 38.487 0.088 0.000 0.993 56 N HN 0.675 nan 8.380 nan 0.000 0.426 57 W N 0.681 121.991 121.300 0.016 0.000 2.363 57 W HA -0.037 4.621 4.660 -0.002 0.000 0.296 57 W C 1.169 177.707 176.519 0.032 0.000 1.212 57 W CA 0.373 57.725 57.345 0.012 0.000 1.260 57 W CB -1.122 28.337 29.460 -0.001 0.000 1.131 57 W HN -0.137 nan 8.180 nan 0.000 0.530 58 V N 2.516 121.927 119.914 -0.839 0.000 2.295 58 V HA -0.326 3.793 4.120 -0.002 0.000 0.246 58 V C 2.835 178.757 176.094 -0.287 0.000 1.049 58 V CA 2.572 64.392 62.300 -0.800 0.000 1.024 58 V CB -1.034 30.289 31.823 -0.832 0.000 0.648 58 V HN 0.205 nan 8.190 nan 0.000 0.447 59 Q N -0.430 119.257 119.800 -0.188 0.000 2.170 59 Q HA -0.229 4.110 4.340 -0.002 0.000 0.203 59 Q C 2.389 178.378 176.000 -0.018 0.000 0.976 59 Q CA 1.455 57.212 55.803 -0.076 0.000 0.858 59 Q CB -0.227 28.482 28.738 -0.049 0.000 0.907 59 Q HN 0.525 nan 8.270 nan 0.000 0.433 60 R N 0.073 120.577 120.500 0.006 0.000 2.093 60 R HA -0.046 4.293 4.340 -0.002 0.000 0.224 60 R C 2.192 178.534 176.300 0.069 0.000 1.101 60 R CA 0.546 56.676 56.100 0.049 0.000 0.979 60 R CB 0.076 30.424 30.300 0.079 0.000 0.877 60 R HN 0.043 nan 8.270 nan 0.000 0.441 61 V N -0.146 119.812 119.914 0.074 0.000 2.358 61 V HA -0.205 3.914 4.120 -0.002 0.000 0.246 61 V C 2.111 178.286 176.094 0.134 0.000 1.047 61 V CA 1.496 63.866 62.300 0.117 0.000 1.035 61 V CB -0.020 31.890 31.823 0.145 0.000 0.658 61 V HN 0.164 nan 8.190 nan 0.000 0.452 62 V N -0.244 119.718 119.914 0.079 0.000 2.343 62 V HA -0.236 3.883 4.120 -0.002 0.000 0.247 62 V C 2.536 178.723 176.094 0.155 0.000 1.051 62 V CA 2.203 64.569 62.300 0.111 0.000 1.036 62 V CB -0.502 31.343 31.823 0.037 0.000 0.654 62 V HN 0.579 nan 8.190 nan 0.000 0.451 63 E N 0.583 120.840 120.200 0.094 0.000 2.051 63 E HA -0.214 4.135 4.350 -0.002 0.000 0.192 63 E C 2.183 178.831 176.600 0.079 0.000 0.991 63 E CA 1.590 58.034 56.400 0.073 0.000 0.799 63 E CB -0.220 29.507 29.700 0.045 0.000 0.748 63 E HN 0.518 nan 8.360 nan 0.000 0.449 64 K N -0.860 119.598 120.400 0.098 0.000 2.097 64 K HA -0.112 4.207 4.320 -0.002 0.000 0.205 64 K C 2.060 178.722 176.600 0.104 0.000 1.050 64 K CA 1.257 57.597 56.287 0.087 0.000 0.938 64 K CB -0.344 32.214 32.500 0.095 0.000 0.718 64 K HN 0.163 nan 8.250 nan 0.000 0.442 65 F N 1.415 121.389 119.950 0.041 0.000 2.146 65 F HA -0.177 4.349 4.527 -0.002 0.000 0.298 65 F C 1.864 177.682 175.800 0.029 0.000 1.096 65 F CA 0.930 58.956 58.000 0.044 0.000 1.275 65 F CB -0.308 38.729 39.000 0.061 0.000 1.008 65 F HN -0.109 nan 8.300 nan 0.000 0.480 66 L N 1.075 122.270 121.223 -0.047 0.000 2.012 66 L HA -0.225 4.113 4.340 -0.002 0.000 0.210 66 L C 2.331 179.093 176.870 -0.180 0.000 1.073 66 L CA 1.880 56.639 54.840 -0.135 0.000 0.748 66 L CB -0.828 41.249 42.059 0.031 0.000 0.891 66 L HN -0.032 nan 8.230 nan 0.000 0.431 67 K N -0.487 119.852 120.400 -0.102 0.000 2.097 67 K HA -0.177 4.142 4.320 -0.002 0.000 0.205 67 K C 2.227 178.755 176.600 -0.120 0.000 1.050 67 K CA 1.520 57.757 56.287 -0.084 0.000 0.938 67 K CB -0.493 31.984 32.500 -0.039 0.000 0.718 67 K HN 0.411 nan 8.250 nan 0.000 0.442 68 R N 0.813 121.219 120.500 -0.157 0.000 2.066 68 R HA -0.060 4.279 4.340 -0.002 0.000 0.232 68 R C 2.132 178.297 176.300 -0.225 0.000 1.131 68 R CA 1.443 57.448 56.100 -0.158 0.000 0.955 68 R CB -0.237 29.984 30.300 -0.132 0.000 0.851 68 R HN 0.105 nan 8.270 nan 0.000 0.432 69 A N 0.980 123.554 122.820 -0.410 0.000 1.972 69 A HA -0.153 4.165 4.320 -0.002 0.000 0.219 69 A C 1.819 179.279 177.584 -0.208 0.000 1.169 69 A CA 1.561 53.364 52.037 -0.389 0.000 0.635 69 A CB -0.369 18.234 19.000 -0.662 0.000 0.810 69 A HN 0.548 nan 8.150 nan 0.000 0.446 70 E N -0.302 119.792 120.200 -0.176 0.000 2.418 70 E HA -0.091 4.258 4.350 -0.002 0.000 0.197 70 E C 0.653 177.207 176.600 -0.076 0.000 1.026 70 E CA 0.443 56.782 56.400 -0.102 0.000 0.862 70 E CB -0.057 29.595 29.700 -0.081 0.000 0.799 70 E HN 0.526 nan 8.360 nan 0.000 0.518 71 N N -0.184 118.465 118.700 -0.085 0.000 2.383 71 N HA 0.022 4.761 4.740 -0.002 0.000 0.192 71 N C -0.778 174.702 175.510 -0.051 0.000 1.141 71 N CA 0.144 53.158 53.050 -0.059 0.000 0.851 71 N CB 0.641 39.095 38.487 -0.056 0.000 0.976 71 N HN -0.046 nan 8.380 nan 0.000 0.465 72 S N 0.000 115.665 115.700 -0.059 0.000 0.000 72 S HA 0.000 4.469 4.470 -0.002 0.000 0.000 72 S CA 0.000 58.174 58.200 -0.043 0.000 0.000 72 S CB 0.000 63.173 63.200 -0.045 0.000 0.000 72 S HN 0.000 nan 8.310 nan 0.000 0.000