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 1mhe_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.092 176.117 -0.042 0.000 1.063 1 I CA 0.000 61.250 61.300 -0.083 0.000 1.566 1 I CB 0.000 37.917 38.000 -0.139 0.000 1.214 2 Q N 2.117 121.938 119.800 0.035 0.000 2.399 2 Q HA 0.708 nan 4.340 nan 0.000 0.276 2 Q C -1.446 174.647 176.000 0.155 0.000 1.098 2 Q CA -1.192 54.692 55.803 0.135 0.000 0.827 2 Q CB 2.590 31.407 28.738 0.130 0.000 1.386 2 Q HN 0.106 8.392 8.270 0.026 0.000 0.443 3 R N 0.102 120.755 120.500 0.256 0.000 2.548 3 R HA 0.302 nan 4.340 nan 0.000 0.280 3 R C -1.304 175.151 176.300 0.259 0.000 1.061 3 R CA -0.427 55.803 56.100 0.217 0.000 0.915 3 R CB 3.789 34.204 30.300 0.191 0.000 1.210 3 R HN 0.765 9.167 8.270 0.370 0.090 0.442 4 T N 6.132 120.797 114.554 0.185 0.000 2.901 4 T HA 0.201 nan 4.350 nan 0.000 0.301 4 T C -1.128 173.630 174.700 0.096 0.000 1.012 4 T CA -1.233 60.955 62.100 0.146 0.000 1.135 4 T CB -0.478 68.456 68.868 0.110 0.000 0.936 4 T HN 0.339 8.670 8.240 0.151 0.000 0.539 5 P HA 0.171 nan 4.420 nan 0.000 0.272 5 P C -2.033 175.251 177.300 -0.027 0.000 1.230 5 P CA -0.642 62.416 63.100 -0.070 0.000 0.788 5 P CB 1.036 32.489 31.700 -0.411 0.000 0.949 6 K N 0.517 120.917 120.400 -0.001 0.000 2.358 6 K HA 0.327 nan 4.320 nan 0.000 0.260 6 K C -0.819 175.790 176.600 0.015 0.000 0.956 6 K CA -1.056 55.250 56.287 0.031 0.000 0.834 6 K CB 2.394 34.940 32.500 0.076 0.000 1.102 6 K HN 0.250 8.504 8.250 0.008 0.000 0.431 7 I N 2.522 123.111 120.570 0.032 0.000 2.498 7 I HA 0.300 nan 4.170 nan 0.000 0.301 7 I C -0.579 175.623 176.117 0.142 0.000 0.984 7 I CA -1.017 60.317 61.300 0.057 0.000 1.204 7 I CB 1.503 39.517 38.000 0.024 0.000 1.362 7 I HN 0.344 8.575 8.210 0.035 0.000 0.471 8 Q N 4.510 124.444 119.800 0.223 0.000 2.296 8 Q HA 0.271 nan 4.340 nan 0.000 0.254 8 Q C -2.089 174.150 176.000 0.399 0.000 0.936 8 Q CA -0.510 55.485 55.803 0.321 0.000 0.834 8 Q CB 3.702 32.676 28.738 0.394 0.000 1.340 8 Q HN 0.060 8.456 8.270 0.209 0.000 0.428 9 V N 4.683 124.802 119.914 0.342 0.000 2.394 9 V HA 0.797 nan 4.120 nan 0.000 0.282 9 V C -1.210 175.139 176.094 0.424 0.000 1.031 9 V CA -1.470 60.978 62.300 0.247 0.000 0.881 9 V CB -0.244 31.705 31.823 0.210 0.000 0.982 9 V HN 0.404 8.776 8.190 0.304 0.000 0.451 10 Y N 1.783 122.100 120.300 0.029 0.000 2.750 10 Y HA 0.436 nan 4.550 nan 0.000 0.335 10 Y C -2.458 173.326 175.900 -0.193 0.000 1.252 10 Y CA -1.670 56.459 58.100 0.049 0.000 1.064 10 Y CB 1.928 40.465 38.460 0.130 0.000 1.321 10 Y HN 0.915 8.918 8.280 -0.462 0.000 0.451 11 S N -1.158 114.629 115.700 0.144 0.000 2.593 11 S HA 0.380 nan 4.470 nan 0.000 0.297 11 S C 0.063 174.763 174.600 0.165 0.000 1.112 11 S CA -1.656 56.564 58.200 0.034 0.000 1.043 11 S CB 1.978 65.272 63.200 0.156 0.000 1.054 11 S HN -0.059 8.526 8.310 0.459 0.000 0.516 12 R N 2.606 123.134 120.500 0.045 0.000 2.083 12 R HA -0.245 nan 4.340 nan 0.000 0.237 12 R C 0.143 176.273 176.300 -0.282 0.000 1.137 12 R CA 2.284 58.287 56.100 -0.161 0.000 0.951 12 R CB 0.628 30.727 30.300 -0.337 0.000 0.851 12 R HN 0.348 8.669 8.270 0.085 0.000 0.434 13 H N -3.004 116.175 119.070 0.182 0.000 2.737 13 H HA 0.367 nan 4.556 nan 0.000 0.358 13 H C -2.640 172.792 175.328 0.174 0.000 1.187 13 H CA -3.190 52.946 56.048 0.146 0.000 1.221 13 H CB 0.316 30.151 29.762 0.122 0.000 1.799 13 H HN -0.578 7.990 8.280 0.054 -0.256 0.568 14 P HA -0.067 nan 4.420 nan 0.000 0.268 14 P C -1.507 175.939 177.300 0.243 0.000 1.204 14 P CA 0.232 63.472 63.100 0.233 0.000 0.768 14 P CB 0.384 32.179 31.700 0.159 0.000 0.842 15 A N 4.991 127.992 122.820 0.303 0.000 2.477 15 A HA -0.038 nan 4.320 nan 0.000 0.246 15 A C -1.277 176.408 177.584 0.168 0.000 1.078 15 A CA 0.468 52.689 52.037 0.307 0.000 0.770 15 A CB 0.581 19.898 19.000 0.529 0.000 1.011 15 A HN 0.350 8.708 8.150 0.347 0.000 0.494 16 E N 2.573 122.838 120.200 0.108 0.000 2.334 16 E HA 0.037 nan 4.350 nan 0.000 0.280 16 E C -1.549 175.064 176.600 0.022 0.000 0.899 16 E CA -1.255 55.178 56.400 0.056 0.000 0.813 16 E CB 2.867 32.591 29.700 0.039 0.000 1.318 16 E HN 0.290 8.703 8.360 0.089 0.000 0.399 17 N N 4.099 122.815 118.700 0.028 0.000 2.232 17 N HA -0.412 nan 4.740 nan 0.000 0.251 17 N C 0.766 176.267 175.510 -0.016 0.000 1.242 17 N CA 2.343 55.399 53.050 0.010 0.000 0.837 17 N CB -0.025 38.476 38.487 0.024 0.000 1.079 17 N HN 0.360 8.765 8.380 0.041 0.000 0.461 18 G N 1.626 110.405 108.800 -0.034 0.000 2.220 18 G HA2 -0.575 nan 3.960 nan 0.000 0.269 18 G HA3 -0.575 nan 3.960 nan 0.000 0.269 18 G C -0.699 174.166 174.900 -0.059 0.000 0.977 18 G CA 0.642 45.718 45.100 -0.040 0.000 0.634 18 G HN 0.365 8.633 8.290 -0.037 0.000 0.539 19 K N 2.122 122.478 120.400 -0.073 0.000 2.183 19 K HA 0.228 nan 4.320 nan 0.000 0.274 19 K C -0.515 176.004 176.600 -0.134 0.000 1.009 19 K CA -2.056 54.185 56.287 -0.076 0.000 0.888 19 K CB 0.530 33.002 32.500 -0.046 0.000 1.078 19 K HN -0.426 7.686 8.250 -0.069 0.096 0.459 20 S N 2.472 118.099 115.700 -0.122 0.000 2.568 20 S HA 0.007 nan 4.470 nan 0.000 0.282 20 S C -0.667 173.849 174.600 -0.140 0.000 1.338 20 S CA 0.699 58.795 58.200 -0.172 0.000 1.045 20 S CB 0.684 63.805 63.200 -0.132 0.000 0.873 20 S HN 0.293 8.551 8.310 -0.087 0.000 0.516 21 N N 4.341 122.908 118.700 -0.223 0.000 3.522 21 N HA 0.257 nan 4.740 nan 0.000 0.328 21 N C -2.084 173.355 175.510 -0.119 0.000 1.623 21 N CA -0.923 52.127 53.050 0.000 0.000 0.812 21 N CB 2.942 41.437 38.487 0.012 0.000 2.008 21 N HN 0.193 8.371 8.380 -0.337 0.000 0.601 22 F N -2.369 117.743 119.950 0.270 0.000 2.574 22 F HA 0.503 nan 4.527 nan 0.000 0.313 22 F C -1.623 174.111 175.800 -0.109 0.000 1.130 22 F CA -0.633 57.452 58.000 0.142 0.000 0.936 22 F CB 4.121 43.150 39.000 0.047 0.000 1.219 22 F HN 0.061 8.620 8.300 0.432 0.000 0.445 23 L N 3.195 124.203 121.223 -0.358 0.000 2.289 23 L HA 0.589 nan 4.340 nan 0.000 0.285 23 L C -2.204 174.401 176.870 -0.442 0.000 1.049 23 L CA -1.593 52.725 54.840 -0.870 0.000 0.804 23 L CB 2.072 43.193 42.059 -1.564 0.000 1.195 23 L HN 0.706 8.788 8.230 -0.247 0.000 0.428 24 N N 5.748 124.116 118.700 -0.552 0.000 2.269 24 N HA 0.557 nan 4.740 nan 0.000 0.304 24 N C -2.385 172.834 175.510 -0.484 0.000 1.072 24 N CA -1.135 51.613 53.050 -0.504 0.000 0.802 24 N CB 3.717 41.650 38.487 -0.923 0.000 1.348 24 N HN 0.722 8.583 8.380 -0.701 0.098 0.484 25 c N 4.360 122.867 118.600 -0.155 0.000 2.316 25 c HA 0.590 nan 4.570 nan 0.000 0.324 25 c C -2.474 171.716 174.090 0.168 0.000 1.226 25 c CA -1.780 54.543 56.329 -0.011 0.000 1.450 25 c CB 0.808 43.325 42.510 0.010 0.000 2.123 25 c HN 0.841 9.059 8.230 -0.019 0.000 0.454 26 Y N 9.682 130.036 120.300 0.091 0.000 2.356 26 Y HA 0.558 nan 4.550 nan 0.000 0.334 26 Y C -2.257 173.741 175.900 0.164 0.000 0.958 26 Y CA -1.459 56.752 58.100 0.185 0.000 1.196 26 Y CB 1.831 40.477 38.460 0.310 0.000 1.137 26 Y HN 0.600 9.073 8.280 0.321 0.000 0.485 27 V N 3.795 123.570 119.914 -0.232 0.000 2.547 27 V HA 0.749 nan 4.120 nan 0.000 0.299 27 V C -2.065 173.849 176.094 -0.301 0.000 1.040 27 V CA -3.401 58.722 62.300 -0.295 0.000 0.913 27 V CB 0.807 32.404 31.823 -0.377 0.000 0.992 27 V HN 0.251 8.372 8.190 -0.115 0.000 0.449 28 S N 2.680 118.330 115.700 -0.082 0.000 2.672 28 S HA 0.535 nan 4.470 nan 0.000 0.271 28 S C 0.046 174.894 174.600 0.412 0.000 1.171 28 S CA -1.014 57.339 58.200 0.256 0.000 0.817 28 S CB 2.703 65.896 63.200 -0.012 0.000 1.150 28 S HN 0.196 8.445 8.310 -0.102 0.000 0.478 29 G N 0.224 109.238 108.800 0.356 0.000 2.341 29 G HA2 -0.425 nan 3.960 nan 0.000 0.292 29 G HA3 -0.425 nan 3.960 nan 0.000 0.292 29 G C -1.157 173.927 174.900 0.307 0.000 1.021 29 G CA 1.210 46.458 45.100 0.246 0.000 0.905 29 G HN 0.021 8.509 8.290 0.330 0.000 0.508 30 F N -4.771 115.234 119.950 0.091 0.000 2.579 30 F HA 0.642 nan 4.527 nan 0.000 0.324 30 F C -2.590 173.361 175.800 0.251 0.000 1.058 30 F CA -3.264 54.777 58.000 0.069 0.000 0.944 30 F CB 2.087 40.987 39.000 -0.167 0.000 1.245 30 F HN -0.900 7.596 8.300 0.350 0.014 0.477 31 H N -0.290 118.936 119.070 0.260 0.000 3.123 31 H HA 0.375 nan 4.556 nan 0.000 0.346 31 H C -2.853 172.712 175.328 0.395 0.000 1.138 31 H CA -1.021 55.185 56.048 0.263 0.000 1.273 31 H CB 3.927 33.730 29.762 0.067 0.000 1.926 31 H HN 0.245 8.816 8.280 0.485 0.000 0.524 32 P HA 0.298 nan 4.420 nan 0.000 0.286 32 P C 0.547 177.974 177.300 0.212 0.000 1.293 32 P CA -0.340 62.912 63.100 0.253 0.000 0.770 32 P CB 1.463 33.286 31.700 0.204 0.000 1.206 33 S N -2.702 112.912 115.700 -0.144 0.000 2.414 33 S HA -0.198 nan 4.470 nan 0.000 0.227 33 S C -0.379 174.219 174.600 -0.003 0.000 1.022 33 S CA 1.321 59.284 58.200 -0.394 0.000 0.958 33 S CB -0.107 62.495 63.200 -0.997 0.000 0.797 33 S HN 0.107 8.309 8.310 -0.179 0.000 0.493 34 D N 2.555 122.974 120.400 0.033 0.000 2.472 34 D HA -0.092 nan 4.640 nan 0.000 0.248 34 D C -1.643 174.769 176.300 0.187 0.000 1.174 34 D CA 1.563 55.599 54.000 0.060 0.000 0.883 34 D CB 0.186 40.997 40.800 0.018 0.000 1.149 34 D HN -0.544 7.828 8.370 0.003 0.000 0.488 35 I N 1.842 122.492 120.570 0.133 0.000 2.842 35 I HA 0.312 nan 4.170 nan 0.000 0.297 35 I C -2.380 173.731 176.117 -0.009 0.000 1.380 35 I CA -1.579 59.791 61.300 0.118 0.000 1.018 35 I CB 3.615 41.664 38.000 0.081 0.000 1.311 35 I HN -0.079 8.172 8.210 0.068 0.000 0.439 36 E N 7.018 127.182 120.200 -0.059 0.000 2.165 36 E HA 0.393 nan 4.350 nan 0.000 0.266 36 E C -1.991 174.471 176.600 -0.230 0.000 0.889 36 E CA -1.320 55.005 56.400 -0.125 0.000 0.756 36 E CB 2.592 32.244 29.700 -0.080 0.000 1.131 36 E HN 0.288 8.629 8.360 -0.033 0.000 0.411 37 V N 4.154 123.828 119.914 -0.400 0.000 2.540 37 V HA 0.494 nan 4.120 nan 0.000 0.302 37 V C -1.301 174.516 176.094 -0.462 0.000 1.035 37 V CA -1.518 60.445 62.300 -0.562 0.000 0.873 37 V CB 1.611 32.721 31.823 -1.188 0.000 0.992 37 V HN 0.413 8.365 8.190 -0.397 0.000 0.428 38 D N 5.446 125.671 120.400 -0.291 0.000 2.879 38 D HA 0.371 nan 4.640 nan 0.000 0.236 38 D C -1.809 174.416 176.300 -0.125 0.000 1.171 38 D CA -0.772 53.120 54.000 -0.181 0.000 0.868 38 D CB 4.296 45.028 40.800 -0.114 0.000 1.598 38 D HN 0.441 8.566 8.370 -0.256 0.091 0.497 39 L N 1.817 122.987 121.223 -0.089 0.000 2.289 39 L HA 0.746 nan 4.340 nan 0.000 0.285 39 L C -1.246 175.624 176.870 -0.001 0.000 1.049 39 L CA -0.630 54.180 54.840 -0.050 0.000 0.804 39 L CB 1.399 43.419 42.059 -0.066 0.000 1.195 39 L HN 0.518 8.696 8.230 -0.087 0.000 0.428 40 L N 1.283 122.531 121.223 0.042 0.000 2.354 40 L HA 0.733 nan 4.340 nan 0.000 0.269 40 L C -1.810 175.124 176.870 0.107 0.000 1.005 40 L CA -1.451 53.423 54.840 0.056 0.000 0.819 40 L CB 2.664 44.739 42.059 0.026 0.000 1.311 40 L HN 0.880 9.139 8.230 0.049 0.000 0.423 41 K N 1.674 122.087 120.400 0.021 0.000 2.572 41 K HA 0.217 nan 4.320 nan 0.000 0.244 41 K C -0.690 175.826 176.600 -0.141 0.000 0.965 41 K CA -0.906 55.293 56.287 -0.147 0.000 0.943 41 K CB 1.351 33.820 32.500 -0.051 0.000 1.154 41 K HN 0.876 9.025 8.250 0.015 0.110 0.447 42 N N 8.429 127.027 118.700 -0.169 0.000 2.725 42 N HA -0.389 nan 4.740 nan 0.000 0.251 42 N C -0.349 175.130 175.510 -0.052 0.000 1.031 42 N CA 1.253 54.243 53.050 -0.100 0.000 0.720 42 N CB -1.920 36.506 38.487 -0.100 0.000 0.930 42 N HN 1.198 9.445 8.380 -0.221 0.000 0.543 43 G N -5.922 102.858 108.800 -0.034 0.000 2.347 43 G HA2 -0.569 nan 3.960 nan 0.000 0.247 43 G HA3 -0.569 nan 3.960 nan 0.000 0.247 43 G C -0.345 174.546 174.900 -0.015 0.000 1.037 43 G CA 0.234 45.323 45.100 -0.018 0.000 0.622 43 G HN 0.430 8.701 8.290 -0.033 0.000 0.521 44 E N 1.636 121.825 120.200 -0.019 0.000 2.360 44 E HA -0.031 nan 4.350 nan 0.000 0.269 44 E C -0.790 175.809 176.600 -0.001 0.000 1.022 44 E CA -0.619 55.775 56.400 -0.010 0.000 0.887 44 E CB 1.121 30.815 29.700 -0.009 0.000 0.990 44 E HN -0.349 7.800 8.360 -0.030 0.193 0.426 45 R N 5.912 126.410 120.500 -0.003 0.000 2.242 45 R HA 0.144 nan 4.340 nan 0.000 0.334 45 R C -0.212 176.091 176.300 0.005 0.000 1.071 45 R CA -0.110 55.988 56.100 -0.004 0.000 0.922 45 R CB 0.031 30.323 30.300 -0.013 0.000 1.023 45 R HN 0.253 8.520 8.270 -0.005 0.000 0.458 46 I N 9.204 129.783 120.570 0.015 0.000 2.692 46 I HA -0.235 nan 4.170 nan 0.000 0.284 46 I C -0.542 175.578 176.117 0.005 0.000 1.159 46 I CA 1.551 62.865 61.300 0.023 0.000 1.423 46 I CB 0.683 38.706 38.000 0.037 0.000 1.380 46 I HN 0.255 8.476 8.210 0.018 0.000 0.580 47 E N 4.276 124.479 120.200 0.006 0.000 2.281 47 E HA 0.191 nan 4.350 nan 0.000 0.257 47 E C -1.097 175.499 176.600 -0.007 0.000 0.971 47 E CA -1.536 54.864 56.400 0.000 0.000 0.839 47 E CB 1.310 31.012 29.700 0.002 0.000 1.238 47 E HN -0.090 8.277 8.360 0.013 0.000 0.412 48 K N -2.582 117.812 120.400 -0.009 0.000 3.619 48 K HA -0.304 nan 4.320 nan 0.000 0.275 48 K C -1.786 174.783 176.600 -0.052 0.000 0.993 48 K CA -0.026 56.247 56.287 -0.023 0.000 0.787 48 K CB -1.534 30.955 32.500 -0.019 0.000 1.431 48 K HN 0.239 8.488 8.250 -0.002 0.000 0.451 49 V N -1.786 118.101 119.914 -0.044 0.000 2.417 49 V HA 0.331 nan 4.120 nan 0.000 0.291 49 V C -0.276 175.753 176.094 -0.109 0.000 1.024 49 V CA -1.275 60.975 62.300 -0.083 0.000 0.861 49 V CB 1.458 33.284 31.823 0.005 0.000 0.985 49 V HN -0.345 7.839 8.190 -0.009 0.000 0.436 50 E N 6.257 126.230 120.200 -0.378 0.000 2.292 50 E HA 0.384 nan 4.350 nan 0.000 0.258 50 E C -2.058 174.362 176.600 -0.301 0.000 1.115 50 E CA -0.914 55.230 56.400 -0.428 0.000 0.929 50 E CB 2.797 32.142 29.700 -0.592 0.000 1.161 50 E HN 0.323 8.334 8.360 -0.581 0.000 0.453 51 H N -4.523 114.462 119.070 -0.142 0.000 3.094 51 H HA 0.377 nan 4.556 nan 0.000 0.346 51 H C -1.194 174.092 175.328 -0.069 0.000 1.238 51 H CA -1.794 54.127 56.048 -0.212 0.000 1.209 51 H CB 3.149 32.369 29.762 -0.903 0.000 1.911 51 H HN -0.030 7.935 8.280 -0.524 0.000 0.540 52 S N 1.560 117.318 115.700 0.097 0.000 2.598 52 S HA -0.098 nan 4.470 nan 0.000 0.256 52 S C 0.124 174.788 174.600 0.107 0.000 1.350 52 S CA -0.073 58.169 58.200 0.070 0.000 0.984 52 S CB 0.967 64.220 63.200 0.088 0.000 0.930 52 S HN 0.231 8.597 8.310 0.095 0.000 0.577 53 D N -0.065 120.362 120.400 0.045 0.000 2.345 53 D HA 0.066 nan 4.640 nan 0.000 0.247 53 D C -0.453 175.842 176.300 -0.008 0.000 1.108 53 D CA 0.285 54.304 54.000 0.032 0.000 0.894 53 D CB 0.684 41.483 40.800 -0.001 0.000 1.203 53 D HN -0.008 8.378 8.370 0.027 0.000 0.430 54 L N 3.394 124.603 121.223 -0.024 0.000 2.525 54 L HA 0.053 nan 4.340 nan 0.000 0.278 54 L C -1.323 175.469 176.870 -0.131 0.000 1.218 54 L CA 1.001 55.788 54.840 -0.087 0.000 0.878 54 L CB 0.849 42.841 42.059 -0.110 0.000 1.127 54 L HN 0.021 8.255 8.230 0.007 0.000 0.492 55 S N 4.099 119.647 115.700 -0.254 0.000 2.636 55 S HA 0.294 nan 4.470 nan 0.000 0.268 55 S C -2.405 171.937 174.600 -0.431 0.000 1.159 55 S CA -0.829 57.124 58.200 -0.411 0.000 0.815 55 S CB 1.424 64.299 63.200 -0.542 0.000 1.130 55 S HN -0.081 8.055 8.310 -0.290 0.000 0.471 56 F N -4.043 115.764 119.950 -0.238 0.000 2.715 56 F HA 0.906 nan 4.527 nan 0.000 0.318 56 F C -1.864 174.021 175.800 0.142 0.000 1.141 56 F CA -1.875 56.059 58.000 -0.110 0.000 0.950 56 F CB 3.052 41.897 39.000 -0.258 0.000 1.374 56 F HN -0.039 7.687 8.300 -0.956 0.000 0.477 57 S N -1.962 113.985 115.700 0.413 0.000 2.766 57 S HA 0.379 nan 4.470 nan 0.000 0.307 57 S C 0.755 175.365 174.600 0.017 0.000 1.121 57 S CA -1.850 56.472 58.200 0.203 0.000 0.980 57 S CB 2.319 65.607 63.200 0.147 0.000 1.159 57 S HN 0.387 8.913 8.310 0.360 0.000 0.546 58 K N 0.419 120.755 120.400 -0.107 0.000 2.189 58 K HA -0.322 nan 4.320 nan 0.000 0.207 58 K C 0.057 176.367 176.600 -0.484 0.000 1.046 58 K CA 2.926 59.041 56.287 -0.287 0.000 0.928 58 K CB -0.206 32.186 32.500 -0.180 0.000 0.720 58 K HN 0.516 8.732 8.250 -0.056 0.000 0.458 59 D N -4.492 115.733 120.400 -0.293 0.000 2.336 59 D HA -0.065 nan 4.640 nan 0.000 0.228 59 D C -0.460 175.740 176.300 -0.167 0.000 1.120 59 D CA -0.976 52.879 54.000 -0.241 0.000 0.839 59 D CB -1.837 38.926 40.800 -0.062 0.000 0.932 59 D HN -0.249 7.995 8.370 -0.155 0.033 0.509 60 W N -5.196 116.046 121.300 -0.098 0.000 2.062 60 W HA -0.459 nan 4.660 nan 0.000 0.257 60 W C -1.008 175.258 176.519 -0.421 0.000 1.024 60 W CA 0.829 57.974 57.345 -0.333 0.000 0.471 60 W CB -2.759 26.484 29.460 -0.363 0.000 2.039 60 W HN 0.153 7.749 8.180 -0.646 0.197 1.321 61 S N -1.935 113.720 115.700 -0.076 0.000 2.584 61 S HA 0.332 nan 4.470 nan 0.000 0.273 61 S C -0.208 174.225 174.600 -0.280 0.000 1.311 61 S CA -0.489 57.598 58.200 -0.188 0.000 1.034 61 S CB 1.363 64.565 63.200 0.004 0.000 0.939 61 S HN -0.709 7.798 8.310 -0.017 -0.208 0.513 62 F N 0.830 120.600 119.950 -0.299 0.000 2.368 62 F HA 0.642 nan 4.527 nan 0.000 0.315 62 F C -0.724 174.959 175.800 -0.196 0.000 1.145 62 F CA -0.036 57.689 58.000 -0.458 0.000 1.095 62 F CB 1.489 39.879 39.000 -1.017 0.000 1.286 62 F HN 0.184 8.061 8.300 -0.705 0.000 0.530 63 Y N -6.352 114.096 120.300 0.248 0.000 2.480 63 Y HA 0.683 nan 4.550 nan 0.000 0.329 63 Y C -2.874 173.171 175.900 0.243 0.000 1.127 63 Y CA -1.559 56.721 58.100 0.300 0.000 1.037 63 Y CB 1.951 40.474 38.460 0.105 0.000 1.320 63 Y HN 0.143 8.333 8.280 -0.151 0.000 0.446 64 L N 0.448 121.869 121.223 0.329 0.000 2.359 64 L HA 0.811 nan 4.340 nan 0.000 0.256 64 L C -2.613 174.379 176.870 0.203 0.000 1.026 64 L CA -1.558 53.406 54.840 0.206 0.000 0.828 64 L CB 5.195 47.343 42.059 0.148 0.000 1.406 64 L HN 0.606 8.991 8.230 0.258 0.000 0.413 65 L N -0.215 121.109 121.223 0.168 0.000 2.404 65 L HA 0.586 nan 4.340 nan 0.000 0.272 65 L C -2.249 174.703 176.870 0.136 0.000 0.980 65 L CA -1.070 53.916 54.840 0.243 0.000 0.836 65 L CB 2.976 45.193 42.059 0.263 0.000 1.238 65 L HN 0.061 8.341 8.230 0.084 0.000 0.408 66 Y N 6.270 126.710 120.300 0.234 0.000 2.387 66 Y HA 0.729 nan 4.550 nan 0.000 0.330 66 Y C -1.396 174.651 175.900 0.245 0.000 1.133 66 Y CA -0.880 57.354 58.100 0.223 0.000 1.152 66 Y CB 2.667 41.167 38.460 0.068 0.000 1.215 66 Y HN 0.608 9.151 8.280 0.439 0.000 0.466 67 Y N -2.448 117.909 120.300 0.095 0.000 2.641 67 Y HA 0.636 nan 4.550 nan 0.000 0.333 67 Y C -2.919 173.004 175.900 0.038 0.000 1.174 67 Y CA -1.664 56.436 58.100 -0.001 0.000 1.057 67 Y CB 1.833 40.276 38.460 -0.028 0.000 1.322 67 Y HN 0.627 8.909 8.280 0.002 0.000 0.457 68 T N -0.501 114.048 114.554 -0.007 0.000 2.792 68 T HA 0.332 nan 4.350 nan 0.000 0.303 68 T C -2.628 172.095 174.700 0.038 0.000 1.310 68 T CA -1.739 60.329 62.100 -0.053 0.000 1.007 68 T CB 3.170 71.968 68.868 -0.117 0.000 1.335 68 T HN 0.174 8.443 8.240 0.048 0.000 0.504 69 E N 2.752 122.912 120.200 -0.068 0.000 2.266 69 E HA 0.539 nan 4.350 nan 0.000 0.277 69 E C -1.345 175.208 176.600 -0.078 0.000 1.018 69 E CA -1.286 54.911 56.400 -0.338 0.000 0.840 69 E CB 1.295 30.777 29.700 -0.363 0.000 1.082 69 E HN 0.334 8.668 8.360 -0.042 0.000 0.395 70 F N 1.912 121.615 119.950 -0.412 0.000 2.713 70 F HA 0.480 nan 4.527 nan 0.000 0.311 70 F C -2.402 173.262 175.800 -0.226 0.000 1.141 70 F CA -1.686 56.140 58.000 -0.290 0.000 0.939 70 F CB 2.881 41.626 39.000 -0.425 0.000 1.325 70 F HN 0.037 8.304 8.300 -0.055 0.000 0.453 71 T N 3.062 117.361 114.554 -0.426 0.000 2.892 71 T HA 0.458 nan 4.350 nan 0.000 0.311 71 T C -1.690 172.791 174.700 -0.364 0.000 1.033 71 T CA -2.140 59.685 62.100 -0.459 0.000 0.991 71 T CB 0.319 69.078 68.868 -0.182 0.000 0.981 71 T HN 0.514 8.699 8.240 -0.092 0.000 0.457 72 P HA -0.023 nan 4.420 nan 0.000 0.268 72 P C -1.349 175.993 177.300 0.070 0.000 1.208 72 P CA 0.110 63.166 63.100 -0.074 0.000 0.777 72 P CB 0.702 32.391 31.700 -0.018 0.000 0.875 73 T N 0.153 114.816 114.554 0.182 0.000 2.889 73 T HA 0.146 nan 4.350 nan 0.000 0.315 73 T C -0.280 174.490 174.700 0.116 0.000 1.291 73 T CA -0.228 61.939 62.100 0.112 0.000 1.028 73 T CB 3.650 72.575 68.868 0.094 0.000 1.235 73 T HN -0.079 8.347 8.240 0.309 0.000 0.491 74 E N 1.844 122.084 120.200 0.067 0.000 2.338 74 E HA -0.236 nan 4.350 nan 0.000 0.197 74 E C 0.484 177.109 176.600 0.041 0.000 1.007 74 E CA 2.437 58.865 56.400 0.048 0.000 0.849 74 E CB -0.035 29.681 29.700 0.026 0.000 0.774 74 E HN 0.526 8.916 8.360 0.051 0.000 0.506 75 K N -2.883 117.541 120.400 0.039 0.000 2.168 75 K HA -0.049 nan 4.320 nan 0.000 0.201 75 K C -0.475 176.132 176.600 0.011 0.000 1.049 75 K CA 0.554 56.853 56.287 0.020 0.000 0.974 75 K CB 0.094 32.601 32.500 0.011 0.000 0.792 75 K HN -0.294 7.936 8.250 0.046 0.048 0.463 76 D N 1.353 121.764 120.400 0.018 0.000 2.455 76 D HA -0.075 nan 4.640 nan 0.000 0.241 76 D C -1.542 174.727 176.300 -0.052 0.000 1.138 76 D CA 1.018 54.981 54.000 -0.062 0.000 0.877 76 D CB 0.693 41.454 40.800 -0.066 0.000 1.187 76 D HN -0.457 7.942 8.370 0.049 0.000 0.451 77 E N 3.079 123.181 120.200 -0.163 0.000 2.176 77 E HA 0.317 nan 4.350 nan 0.000 0.267 77 E C -1.756 174.762 176.600 -0.136 0.000 0.893 77 E CA -1.150 55.226 56.400 -0.040 0.000 0.761 77 E CB 2.314 32.012 29.700 -0.003 0.000 1.133 77 E HN 0.083 8.480 8.360 -0.220 -0.169 0.409 78 Y N 3.446 123.893 120.300 0.245 0.000 2.487 78 Y HA 0.641 nan 4.550 nan 0.000 0.337 78 Y C -1.371 174.627 175.900 0.164 0.000 1.076 78 Y CA -1.782 56.429 58.100 0.185 0.000 1.115 78 Y CB 3.457 42.020 38.460 0.173 0.000 1.235 78 Y HN 0.336 8.919 8.280 0.506 0.000 0.468 79 A N 0.011 122.977 122.820 0.242 0.000 2.602 79 A HA 0.691 nan 4.320 nan 0.000 0.290 79 A C -2.910 174.717 177.584 0.071 0.000 1.114 79 A CA -1.310 50.817 52.037 0.150 0.000 0.683 79 A CB 3.691 22.753 19.000 0.102 0.000 1.281 79 A HN 0.360 8.648 8.150 0.230 0.000 0.416 80 c N -0.168 118.458 118.600 0.043 0.000 2.417 80 c HA 0.846 nan 4.570 nan 0.000 0.324 80 c C -1.681 172.394 174.090 -0.025 0.000 1.240 80 c CA -2.140 54.181 56.329 -0.013 0.000 1.632 80 c CB 2.220 44.720 42.510 -0.016 0.000 2.241 80 c HN 0.544 8.706 8.230 0.065 0.107 0.499 81 R N 7.003 127.466 120.500 -0.061 0.000 2.409 81 R HA 0.770 nan 4.340 nan 0.000 0.313 81 R C -2.371 173.867 176.300 -0.103 0.000 0.953 81 R CA -1.029 55.034 56.100 -0.061 0.000 0.849 81 R CB 2.865 33.135 30.300 -0.051 0.000 1.171 81 R HN 0.904 9.017 8.270 -0.090 0.104 0.458 82 V N 6.997 126.857 119.914 -0.090 0.000 2.604 82 V HA 0.554 nan 4.120 nan 0.000 0.305 82 V C -2.253 173.799 176.094 -0.070 0.000 1.043 82 V CA -1.495 60.734 62.300 -0.118 0.000 0.888 82 V CB 3.253 34.992 31.823 -0.139 0.000 0.995 82 V HN 0.880 9.034 8.190 -0.062 0.000 0.429 83 N N 5.386 124.049 118.700 -0.061 0.000 2.295 83 N HA 0.486 nan 4.740 nan 0.000 0.293 83 N C -2.789 172.764 175.510 0.071 0.000 1.040 83 N CA -1.175 51.873 53.050 -0.002 0.000 0.840 83 N CB 3.269 41.748 38.487 -0.015 0.000 1.468 83 N HN 0.465 8.688 8.380 -0.093 0.101 0.478 84 H N 2.098 121.148 119.070 -0.033 0.000 3.016 84 H HA 0.251 nan 4.556 nan 0.000 0.362 84 H C -0.584 174.758 175.328 0.022 0.000 1.233 84 H CA -0.840 55.208 56.048 -0.000 0.000 1.124 84 H CB 3.668 33.435 29.762 0.009 0.000 1.850 84 H HN 0.115 8.466 8.280 0.118 0.000 0.549 85 V N 3.395 123.037 119.914 -0.453 0.000 2.469 85 V HA -0.253 nan 4.120 nan 0.000 0.251 85 V C 0.566 176.581 176.094 -0.131 0.000 1.064 85 V CA 3.058 65.189 62.300 -0.282 0.000 1.066 85 V CB 0.023 31.656 31.823 -0.316 0.000 0.667 85 V HN 0.753 8.403 8.190 -0.901 0.000 0.461 86 T N -4.403 110.122 114.554 -0.049 0.000 3.113 86 T HA -0.151 nan 4.350 nan 0.000 0.263 86 T C 0.499 175.271 174.700 0.120 0.000 1.143 86 T CA 1.421 63.600 62.100 0.132 0.000 1.090 86 T CB -0.088 68.959 68.868 0.298 0.000 0.922 86 T HN -0.396 7.686 8.240 -0.233 0.018 0.521 87 L N 1.739 123.026 121.223 0.107 0.000 2.289 87 L HA 0.209 nan 4.340 nan 0.000 0.285 87 L C 0.813 177.706 176.870 0.038 0.000 1.049 87 L CA -0.283 54.601 54.840 0.074 0.000 0.804 87 L CB 1.068 43.172 42.059 0.075 0.000 1.195 87 L HN -0.185 7.905 8.230 0.109 0.205 0.428 88 S N 4.361 120.080 115.700 0.031 0.000 2.383 88 S HA -0.212 nan 4.470 nan 0.000 0.227 88 S C -0.198 174.410 174.600 0.014 0.000 1.026 88 S CA 1.414 59.626 58.200 0.019 0.000 0.981 88 S CB 0.588 63.799 63.200 0.018 0.000 0.818 88 S HN 0.600 8.932 8.310 0.036 0.000 0.472 89 Q N -0.563 119.247 119.800 0.016 0.000 2.426 89 Q HA 0.427 nan 4.340 nan 0.000 0.278 89 Q C -2.934 173.072 176.000 0.010 0.000 1.007 89 Q CA -3.021 52.787 55.803 0.009 0.000 0.850 89 Q CB 0.956 29.698 28.738 0.007 0.000 1.427 89 Q HN -0.324 7.945 8.270 0.021 0.014 0.391 90 P HA -0.209 nan 4.420 nan 0.000 0.259 90 P C -1.921 175.377 177.300 -0.003 0.000 1.163 90 P CA 0.376 63.474 63.100 -0.004 0.000 0.760 90 P CB 0.375 32.067 31.700 -0.013 0.000 0.762 91 K N 4.735 125.132 120.400 -0.005 0.000 2.156 91 K HA 0.268 nan 4.320 nan 0.000 0.271 91 K C -1.286 175.310 176.600 -0.006 0.000 0.995 91 K CA -0.813 55.474 56.287 -0.001 0.000 0.890 91 K CB 2.169 34.670 32.500 0.002 0.000 1.073 91 K HN 0.287 8.532 8.250 -0.010 0.000 0.454 92 I N 2.790 123.363 120.570 0.005 0.000 2.436 92 I HA 0.548 nan 4.170 nan 0.000 0.289 92 I C -1.206 174.927 176.117 0.028 0.000 1.010 92 I CA -1.238 60.069 61.300 0.011 0.000 1.098 92 I CB 2.013 40.020 38.000 0.012 0.000 1.266 92 I HN 0.154 8.370 8.210 0.010 0.000 0.434 93 V N 7.056 126.994 119.914 0.041 0.000 2.577 93 V HA 0.547 nan 4.120 nan 0.000 0.303 93 V C -2.272 173.879 176.094 0.096 0.000 1.042 93 V CA -2.106 60.233 62.300 0.065 0.000 0.872 93 V CB 3.162 35.028 31.823 0.071 0.000 0.998 93 V HN 0.586 8.796 8.190 0.034 0.000 0.423 94 K N 5.486 125.952 120.400 0.110 0.000 2.098 94 K HA 0.330 nan 4.320 nan 0.000 0.261 94 K C -1.156 175.585 176.600 0.235 0.000 0.987 94 K CA -1.276 55.108 56.287 0.162 0.000 0.916 94 K CB 1.205 33.780 32.500 0.125 0.000 1.039 94 K HN -0.025 8.278 8.250 0.088 0.000 0.455 95 W N 3.522 124.880 121.300 0.095 0.000 2.251 95 W HA -0.215 nan 4.660 nan 0.000 0.327 95 W C -0.946 175.645 176.519 0.119 0.000 1.361 95 W CA 1.215 58.626 57.345 0.110 0.000 1.234 95 W CB 0.538 30.070 29.460 0.121 0.000 1.212 95 W HN 0.228 8.562 8.180 0.445 0.113 0.557 96 D N 7.208 127.377 120.400 -0.385 0.000 2.471 96 D HA 0.140 nan 4.640 nan 0.000 0.245 96 D C 0.264 176.090 176.300 -0.790 0.000 1.116 96 D CA -1.927 51.779 54.000 -0.490 0.000 0.853 96 D CB 1.257 41.965 40.800 -0.154 0.000 1.123 96 D HN -0.103 8.230 8.370 -0.062 0.000 0.540 97 R N 3.867 123.686 120.500 -1.135 0.000 2.303 97 R HA -0.225 nan 4.340 nan 0.000 0.225 97 R C 0.535 176.745 176.300 -0.151 0.000 1.114 97 R CA 2.239 57.913 56.100 -0.710 0.000 1.007 97 R CB -0.590 29.336 30.300 -0.623 0.000 0.861 97 R HN 0.539 8.148 8.270 -1.101 0.000 0.471 98 D N -0.832 119.477 120.400 -0.151 0.000 2.339 98 D HA 0.040 nan 4.640 nan 0.000 0.217 98 D C -0.168 176.137 176.300 0.008 0.000 1.050 98 D CA 1.178 55.152 54.000 -0.042 0.000 0.856 98 D CB 1.018 41.786 40.800 -0.053 0.000 0.922 98 D HN -0.075 8.414 8.370 -0.239 -0.262 0.518 99 M N 0.000 119.622 119.600 0.036 0.000 2.572 99 M HA 0.000 nan 4.480 nan 0.000 0.227 99 M CA 0.000 55.346 55.300 0.077 0.000 0.988 99 M CB 0.000 32.637 32.600 0.062 0.000 1.302 99 M HN 0.000 8.121 8.290 0.002 0.170 0.411