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 1a1m_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 0.000 176.174 176.117 0.094 0.000 1.063 1 I CA 0.000 61.315 61.300 0.024 0.000 1.566 1 I CB 0.000 38.013 38.000 0.021 0.000 1.214 2 Q N 2.055 121.921 119.800 0.109 0.000 2.331 2 Q HA 0.670 5.011 4.340 0.001 0.000 0.267 2 Q C -1.247 174.867 176.000 0.189 0.000 1.006 2 Q CA -0.640 55.270 55.803 0.179 0.000 0.818 2 Q CB 2.182 31.009 28.738 0.149 0.000 1.276 2 Q HN 0.231 nan 8.270 nan 0.000 0.450 3 R N 0.933 121.595 120.500 0.270 0.000 2.534 3 R HA 0.391 4.732 4.340 0.001 0.000 0.301 3 R C -0.516 175.928 176.300 0.241 0.000 0.961 3 R CA -0.531 55.703 56.100 0.224 0.000 0.871 3 R CB 2.188 32.607 30.300 0.199 0.000 1.170 3 R HN 0.406 nan 8.270 nan 0.000 0.446 4 T N 3.977 118.631 114.554 0.168 0.000 2.897 4 T HA 0.279 4.630 4.350 0.001 0.000 0.294 4 T C -2.141 172.600 174.700 0.070 0.000 1.004 4 T CA -1.632 60.537 62.100 0.116 0.000 1.106 4 T CB 0.726 69.658 68.868 0.106 0.000 0.949 4 T HN 0.337 nan 8.240 nan 0.000 0.520 5 P HA 0.303 nan 4.420 nan 0.000 0.275 5 P C -0.908 176.427 177.300 0.057 0.000 1.227 5 P CA -0.512 62.618 63.100 0.050 0.000 0.781 5 P CB 0.805 32.381 31.700 -0.206 0.000 0.906 6 K N 2.299 122.758 120.400 0.098 0.000 2.118 6 K HA 0.579 4.899 4.320 0.001 0.000 0.267 6 K C -0.015 176.630 176.600 0.074 0.000 0.991 6 K CA -0.433 55.902 56.287 0.079 0.000 0.916 6 K CB 0.695 33.245 32.500 0.084 0.000 1.041 6 K HN 0.431 nan 8.250 nan 0.000 0.455 7 I N 1.802 122.424 120.570 0.088 0.000 2.569 7 I HA 0.247 4.417 4.170 0.001 0.000 0.290 7 I C -0.919 175.302 176.117 0.174 0.000 1.088 7 I CA -0.745 60.623 61.300 0.113 0.000 1.047 7 I CB 2.142 40.189 38.000 0.078 0.000 1.237 7 I HN 0.387 nan 8.210 nan 0.000 0.421 8 Q N 5.116 125.078 119.800 0.271 0.000 2.292 8 Q HA 0.547 4.887 4.340 0.001 0.000 0.270 8 Q C -1.442 174.861 176.000 0.505 0.000 1.024 8 Q CA -0.741 55.279 55.803 0.361 0.000 0.768 8 Q CB 3.439 32.371 28.738 0.324 0.000 1.250 8 Q HN 0.425 nan 8.270 nan 0.000 0.447 9 V N 3.768 123.943 119.914 0.435 0.000 2.398 9 V HA 0.634 4.755 4.120 0.001 0.000 0.286 9 V C -0.790 175.638 176.094 0.557 0.000 1.026 9 V CA -0.598 61.906 62.300 0.340 0.000 0.868 9 V CB -0.033 31.962 31.823 0.286 0.000 0.982 9 V HN 0.743 nan 8.190 nan 0.000 0.443 10 Y N 1.588 121.972 120.300 0.140 0.000 2.788 10 Y HA 0.796 5.346 4.550 0.001 0.000 0.335 10 Y C -0.415 175.446 175.900 -0.065 0.000 1.287 10 Y CA -1.406 56.828 58.100 0.223 0.000 1.068 10 Y CB 0.859 39.444 38.460 0.208 0.000 1.340 10 Y HN 0.530 nan 8.280 nan 0.000 0.449 11 S N 0.314 116.105 115.700 0.151 0.000 2.578 11 S HA 0.489 4.960 4.470 0.001 0.000 0.301 11 S C 0.578 175.255 174.600 0.129 0.000 1.091 11 S CA -0.765 57.457 58.200 0.035 0.000 1.032 11 S CB 2.430 65.778 63.200 0.246 0.000 1.064 11 S HN 0.973 nan 8.310 nan 0.000 0.508 12 R N 0.424 120.938 120.500 0.024 0.000 2.096 12 R HA -0.047 4.293 4.340 0.001 0.000 0.235 12 R C -0.049 176.109 176.300 -0.237 0.000 1.127 12 R CA 1.256 57.265 56.100 -0.152 0.000 0.968 12 R CB -0.067 30.040 30.300 -0.323 0.000 0.861 12 R HN 0.746 nan 8.270 nan 0.000 0.440 13 H N -0.885 118.282 119.070 0.161 0.000 2.797 13 H HA 0.357 4.913 4.556 0.001 0.000 0.372 13 H C -2.409 173.018 175.328 0.164 0.000 1.168 13 H CA -2.770 53.358 56.048 0.134 0.000 1.163 13 H CB 1.476 31.303 29.762 0.108 0.000 1.778 13 H HN -0.023 nan 8.280 nan 0.000 0.551 14 P HA 0.057 nan 4.420 nan 0.000 0.265 14 P C -0.600 176.833 177.300 0.223 0.000 1.193 14 P CA -0.085 63.149 63.100 0.223 0.000 0.765 14 P CB 0.383 32.175 31.700 0.153 0.000 0.823 15 A N 3.717 126.700 122.820 0.273 0.000 2.491 15 A HA 0.119 4.440 4.320 0.001 0.000 0.261 15 A C 0.144 177.822 177.584 0.156 0.000 1.101 15 A CA 0.184 52.385 52.037 0.273 0.000 0.772 15 A CB -0.370 18.932 19.000 0.503 0.000 1.043 15 A HN 0.530 nan 8.150 nan 0.000 0.501 16 E N 2.898 123.153 120.200 0.092 0.000 2.235 16 E HA 0.135 4.485 4.350 0.001 0.000 0.252 16 E C -0.970 175.643 176.600 0.021 0.000 0.886 16 E CA -0.978 55.451 56.400 0.047 0.000 0.767 16 E CB 0.979 30.691 29.700 0.020 0.000 1.205 16 E HN 0.704 nan 8.360 nan 0.000 0.421 17 N N 1.838 120.561 118.700 0.039 0.000 2.301 17 N HA -0.059 4.681 4.740 0.001 0.000 0.267 17 N C 1.032 176.541 175.510 -0.001 0.000 1.304 17 N CA 1.510 54.578 53.050 0.030 0.000 0.851 17 N CB 0.902 39.413 38.487 0.041 0.000 1.070 17 N HN 0.952 nan 8.380 nan 0.000 0.483 18 G N 1.617 110.402 108.800 -0.024 0.000 2.345 18 G HA2 -0.277 3.684 3.960 0.001 0.000 0.218 18 G HA3 -0.277 3.684 3.960 0.001 0.000 0.218 18 G C 0.135 175.000 174.900 -0.058 0.000 1.058 18 G CA -0.136 44.945 45.100 -0.032 0.000 0.632 18 G HN 0.525 nan 8.290 nan 0.000 0.508 19 K N 1.770 122.131 120.400 -0.065 0.000 2.276 19 K HA 0.640 4.961 4.320 0.001 0.000 0.283 19 K C 0.641 177.159 176.600 -0.138 0.000 1.044 19 K CA 0.350 56.591 56.287 -0.077 0.000 0.944 19 K CB 1.434 33.902 32.500 -0.053 0.000 1.012 19 K HN 0.253 nan 8.250 nan 0.000 0.472 20 S N 2.566 118.187 115.700 -0.132 0.000 2.573 20 S HA 0.127 4.598 4.470 0.001 0.000 0.277 20 S C -0.047 174.458 174.600 -0.158 0.000 1.346 20 S CA -0.106 57.984 58.200 -0.182 0.000 1.034 20 S CB 0.190 63.311 63.200 -0.131 0.000 0.879 20 S HN 0.686 nan 8.310 nan 0.000 0.528 21 N N 0.508 119.070 118.700 -0.230 0.000 3.588 21 N HA 0.481 5.221 4.740 0.001 0.000 0.340 21 N C -2.134 173.390 175.510 0.023 0.000 1.609 21 N CA -0.495 52.557 53.050 0.003 0.000 0.811 21 N CB 0.485 38.916 38.487 -0.094 0.000 2.184 21 N HN 0.515 nan 8.380 nan 0.000 0.577 22 F N 1.027 121.152 119.950 0.292 0.000 2.562 22 F HA 0.450 4.978 4.527 0.001 0.000 0.319 22 F C -0.431 175.288 175.800 -0.136 0.000 1.154 22 F CA -0.680 57.406 58.000 0.142 0.000 0.931 22 F CB 1.545 40.543 39.000 -0.004 0.000 1.198 22 F HN 0.207 nan 8.300 nan 0.000 0.444 23 L N 5.376 126.328 121.223 -0.452 0.000 2.281 23 L HA 0.489 4.830 4.340 0.001 0.000 0.285 23 L C -0.781 175.793 176.870 -0.493 0.000 1.074 23 L CA -0.115 54.082 54.840 -1.072 0.000 0.817 23 L CB 0.137 41.259 42.059 -1.562 0.000 1.168 23 L HN 0.451 nan 8.230 nan 0.000 0.434 24 N N 3.653 122.002 118.700 -0.586 0.000 2.314 24 N HA 0.445 5.185 4.740 0.001 0.000 0.304 24 N C -1.455 173.789 175.510 -0.442 0.000 1.073 24 N CA -0.302 52.448 53.050 -0.501 0.000 0.822 24 N CB 1.922 39.857 38.487 -0.920 0.000 1.280 24 N HN 0.629 nan 8.380 nan 0.000 0.489 25 c N 3.553 122.103 118.600 -0.083 0.000 2.442 25 c HA 0.443 5.014 4.570 0.001 0.000 0.335 25 c C -1.256 173.029 174.090 0.325 0.000 1.134 25 c CA -0.752 55.638 56.329 0.101 0.000 1.344 25 c CB -1.082 41.477 42.510 0.082 0.000 1.956 25 c HN 0.693 nan 8.230 nan 0.000 0.438 26 Y N 6.615 127.089 120.300 0.291 0.000 2.342 26 Y HA 0.612 5.162 4.550 0.001 0.000 0.338 26 Y C -0.187 175.894 175.900 0.302 0.000 0.965 26 Y CA -0.640 57.664 58.100 0.340 0.000 1.159 26 Y CB 1.375 40.081 38.460 0.410 0.000 1.157 26 Y HN 0.669 nan 8.280 nan 0.000 0.486 27 V N 3.744 123.619 119.914 -0.065 0.000 2.417 27 V HA 0.902 5.022 4.120 0.001 0.000 0.291 27 V C -0.467 175.610 176.094 -0.029 0.000 1.024 27 V CA -0.337 61.955 62.300 -0.014 0.000 0.861 27 V CB 0.657 32.502 31.823 0.036 0.000 0.985 27 V HN 0.825 nan 8.190 nan 0.000 0.436 28 S N 1.939 117.647 115.700 0.013 0.000 2.651 28 S HA 0.866 5.337 4.470 0.001 0.000 0.279 28 S C 0.627 175.308 174.600 0.136 0.000 1.148 28 S CA -0.125 58.088 58.200 0.023 0.000 0.837 28 S CB 1.336 64.428 63.200 -0.179 0.000 1.138 28 S HN 2.594 nan 8.310 nan 0.000 0.478 29 G N 0.400 109.215 108.800 0.023 0.000 2.198 29 G HA2 -0.182 3.779 3.960 0.001 0.000 0.260 29 G HA3 -0.182 3.779 3.960 0.001 0.000 0.260 29 G C -0.277 174.680 174.900 0.096 0.000 1.025 29 G CA 0.640 45.768 45.100 0.048 0.000 0.769 29 G HN 1.579 nan 8.290 nan 0.000 0.507 30 F N -1.208 118.797 119.950 0.093 0.000 2.523 30 F HA 0.921 5.448 4.527 0.001 0.000 0.329 30 F C 0.014 175.989 175.800 0.291 0.000 1.061 30 F CA -1.960 56.060 58.000 0.033 0.000 0.967 30 F CB 1.592 40.388 39.000 -0.340 0.000 1.218 30 F HN 0.197 nan 8.300 nan 0.000 0.480 31 H N 1.319 120.631 119.070 0.402 0.000 3.129 31 H HA 0.302 4.859 4.556 0.001 0.000 0.342 31 H C -3.083 172.526 175.328 0.470 0.000 1.092 31 H CA -1.416 54.902 56.048 0.450 0.000 1.310 31 H CB 3.098 33.021 29.762 0.269 0.000 1.932 31 H HN 0.511 nan 8.280 nan 0.000 0.507 32 P HA 0.034 nan 4.420 nan 0.000 0.286 32 P C 0.665 178.005 177.300 0.068 0.000 1.293 32 P CA -0.065 63.055 63.100 0.033 0.000 0.770 32 P CB 0.903 32.614 31.700 0.019 0.000 1.206 33 S N -2.270 113.187 115.700 -0.405 0.000 2.428 33 S HA -0.046 4.425 4.470 0.001 0.000 0.230 33 S C 0.572 175.115 174.600 -0.096 0.000 1.014 33 S CA 0.438 58.305 58.200 -0.554 0.000 0.957 33 S CB -0.958 61.556 63.200 -1.144 0.000 0.784 33 S HN 0.360 nan 8.310 nan 0.000 0.499 34 D N 1.845 122.195 120.400 -0.084 0.000 2.450 34 D HA 0.474 5.114 4.640 0.001 0.000 0.247 34 D C -0.546 175.753 176.300 -0.002 0.000 1.162 34 D CA 0.499 54.461 54.000 -0.065 0.000 0.879 34 D CB 0.691 41.434 40.800 -0.095 0.000 1.163 34 D HN 0.371 nan 8.370 nan 0.000 0.472 35 I N 1.032 121.566 120.570 -0.060 0.000 2.841 35 I HA 0.235 4.405 4.170 0.001 0.000 0.298 35 I C -1.427 174.601 176.117 -0.148 0.000 1.304 35 I CA -0.533 60.687 61.300 -0.133 0.000 1.019 35 I CB 2.291 40.038 38.000 -0.423 0.000 1.282 35 I HN 0.117 nan 8.210 nan 0.000 0.432 36 E N 5.411 125.503 120.200 -0.179 0.000 2.216 36 E HA 0.649 5.000 4.350 0.001 0.000 0.260 36 E C -1.890 174.535 176.600 -0.291 0.000 0.880 36 E CA -0.619 55.664 56.400 -0.195 0.000 0.765 36 E CB 1.885 31.507 29.700 -0.131 0.000 1.174 36 E HN 0.453 nan 8.360 nan 0.000 0.417 37 V N 4.155 123.777 119.914 -0.487 0.000 2.540 37 V HA 0.428 4.549 4.120 0.001 0.000 0.302 37 V C -0.615 175.178 176.094 -0.503 0.000 1.035 37 V CA -0.890 61.053 62.300 -0.595 0.000 0.873 37 V CB 1.998 33.191 31.823 -1.049 0.000 0.992 37 V HN 0.649 nan 8.190 nan 0.000 0.428 38 D N 3.577 123.805 120.400 -0.286 0.000 2.646 38 D HA 0.482 5.123 4.640 0.001 0.000 0.245 38 D C -1.124 175.110 176.300 -0.111 0.000 1.099 38 D CA -0.472 53.426 54.000 -0.171 0.000 0.849 38 D CB 2.882 43.619 40.800 -0.105 0.000 1.448 38 D HN 0.169 nan 8.370 nan 0.000 0.489 39 L N 2.065 123.245 121.223 -0.071 0.000 2.264 39 L HA 0.414 4.754 4.340 0.001 0.000 0.289 39 L C -0.301 176.576 176.870 0.012 0.000 1.044 39 L CA -0.375 54.445 54.840 -0.034 0.000 0.807 39 L CB 0.832 42.861 42.059 -0.049 0.000 1.192 39 L HN 0.222 nan 8.230 nan 0.000 0.425 40 L N 4.128 125.379 121.223 0.048 0.000 2.313 40 L HA 0.513 4.854 4.340 0.001 0.000 0.283 40 L C 0.089 177.015 176.870 0.094 0.000 1.013 40 L CA -0.690 54.183 54.840 0.055 0.000 0.816 40 L CB 1.555 43.633 42.059 0.031 0.000 1.236 40 L HN 0.530 nan 8.230 nan 0.000 0.419 41 K N 4.452 124.865 120.400 0.022 0.000 2.414 41 K HA 0.244 4.564 4.320 0.001 0.000 0.251 41 K C -0.222 176.278 176.600 -0.167 0.000 1.037 41 K CA -0.351 55.836 56.287 -0.165 0.000 0.980 41 K CB 0.292 32.752 32.500 -0.067 0.000 1.280 41 K HN 0.641 nan 8.250 nan 0.000 0.451 42 N N 3.182 121.775 118.700 -0.179 0.000 2.754 42 N HA -0.210 4.530 4.740 0.001 0.000 0.248 42 N C 0.525 176.005 175.510 -0.050 0.000 1.093 42 N CA 1.343 54.332 53.050 -0.102 0.000 0.699 42 N CB -1.098 37.325 38.487 -0.106 0.000 1.016 42 N HN 1.064 nan 8.380 nan 0.000 0.552 43 G N -0.981 107.800 108.800 -0.031 0.000 2.317 43 G HA2 -0.310 3.651 3.960 0.001 0.000 0.227 43 G HA3 -0.310 3.651 3.960 0.001 0.000 0.227 43 G C -0.026 174.866 174.900 -0.013 0.000 1.042 43 G CA 0.564 45.654 45.100 -0.015 0.000 0.623 43 G HN 0.507 nan 8.290 nan 0.000 0.509 44 E N 0.778 120.967 120.200 -0.017 0.000 2.283 44 E HA 0.576 4.926 4.350 0.001 0.000 0.267 44 E C 0.582 177.180 176.600 -0.003 0.000 1.045 44 E CA -0.743 55.651 56.400 -0.010 0.000 0.884 44 E CB 0.617 30.311 29.700 -0.011 0.000 1.106 44 E HN 0.629 nan 8.360 nan 0.000 0.408 45 R N 1.219 121.718 120.500 -0.002 0.000 2.368 45 R HA 0.404 4.745 4.340 0.001 0.000 0.302 45 R C -0.756 175.551 176.300 0.011 0.000 1.002 45 R CA -0.743 55.358 56.100 0.002 0.000 0.929 45 R CB 0.335 30.629 30.300 -0.011 0.000 1.073 45 R HN 0.258 nan 8.270 nan 0.000 0.464 46 I N 2.829 123.413 120.570 0.022 0.000 2.692 46 I HA -0.069 4.101 4.170 0.001 0.000 0.284 46 I C 1.413 177.536 176.117 0.011 0.000 1.159 46 I CA 0.463 61.780 61.300 0.028 0.000 1.423 46 I CB 0.776 38.800 38.000 0.040 0.000 1.380 46 I HN 0.781 nan 8.210 nan 0.000 0.580 47 E N 4.240 124.446 120.200 0.010 0.000 2.024 47 E HA -0.018 4.333 4.350 0.001 0.000 0.190 47 E C 0.304 176.903 176.600 -0.002 0.000 0.974 47 E CA 0.709 57.111 56.400 0.004 0.000 0.810 47 E CB 0.038 29.741 29.700 0.004 0.000 0.775 47 E HN 0.427 nan 8.360 nan 0.000 0.453 48 K N 1.991 122.388 120.400 -0.004 0.000 2.220 48 K HA 0.212 4.532 4.320 0.001 0.000 0.283 48 K C -1.141 175.439 176.600 -0.033 0.000 1.098 48 K CA -0.088 56.189 56.287 -0.016 0.000 0.928 48 K CB 0.783 33.278 32.500 -0.009 0.000 1.214 48 K HN -0.089 nan 8.250 nan 0.000 0.442 49 V N 3.236 123.119 119.914 -0.050 0.000 2.531 49 V HA 0.231 4.351 4.120 0.001 0.000 0.301 49 V C -0.127 175.854 176.094 -0.189 0.000 1.034 49 V CA -0.905 61.342 62.300 -0.089 0.000 0.865 49 V CB 1.889 33.711 31.823 -0.002 0.000 0.995 49 V HN 0.654 nan 8.190 nan 0.000 0.424 50 E N 2.640 122.535 120.200 -0.507 0.000 2.259 50 E HA 0.771 5.122 4.350 0.001 0.000 0.257 50 E C -1.269 174.840 176.600 -0.818 0.000 0.998 50 E CA -0.768 55.202 56.400 -0.717 0.000 0.866 50 E CB 2.059 31.282 29.700 -0.795 0.000 1.220 50 E HN 0.969 nan 8.360 nan 0.000 0.415 51 H N -2.751 116.030 119.070 -0.481 0.000 3.037 51 H HA 0.373 4.929 4.556 0.001 0.000 0.355 51 H C -1.084 174.194 175.328 -0.083 0.000 1.263 51 H CA -1.096 54.721 56.048 -0.385 0.000 1.129 51 H CB 0.435 29.631 29.762 -0.943 0.000 1.861 51 H HN 0.388 nan 8.280 nan 0.000 0.546 52 S N 0.443 116.266 115.700 0.204 0.000 2.600 52 S HA 0.180 4.651 4.470 0.001 0.000 0.265 52 S C -0.355 174.353 174.600 0.180 0.000 1.325 52 S CA -0.769 57.539 58.200 0.180 0.000 1.002 52 S CB 0.470 63.778 63.200 0.180 0.000 0.921 52 S HN 0.640 nan 8.310 nan 0.000 0.554 53 D N 0.791 121.259 120.400 0.112 0.000 2.382 53 D HA 0.204 4.845 4.640 0.001 0.000 0.245 53 D C 0.143 176.465 176.300 0.038 0.000 1.120 53 D CA -0.397 53.653 54.000 0.083 0.000 0.890 53 D CB 0.391 41.223 40.800 0.053 0.000 1.201 53 D HN 0.419 nan 8.370 nan 0.000 0.433 54 L N 1.854 123.097 121.223 0.034 0.000 2.525 54 L HA 0.100 4.440 4.340 0.001 0.000 0.278 54 L C 0.266 177.132 176.870 -0.007 0.000 1.218 54 L CA 1.111 55.964 54.840 0.022 0.000 0.878 54 L CB 0.269 42.362 42.059 0.056 0.000 1.127 54 L HN 0.321 nan 8.230 nan 0.000 0.492 55 S N 3.116 118.725 115.700 -0.152 0.000 2.656 55 S HA 0.829 5.300 4.470 0.001 0.000 0.273 55 S C -1.314 173.027 174.600 -0.432 0.000 1.168 55 S CA -0.519 57.474 58.200 -0.345 0.000 0.817 55 S CB 0.825 63.721 63.200 -0.507 0.000 1.146 55 S HN 0.495 nan 8.310 nan 0.000 0.475 56 F N -0.259 119.489 119.950 -0.336 0.000 2.626 56 F HA 0.847 5.374 4.527 0.001 0.000 0.311 56 F C 0.018 175.855 175.800 0.063 0.000 1.088 56 F CA -0.904 56.940 58.000 -0.260 0.000 0.949 56 F CB 0.843 39.516 39.000 -0.546 0.000 1.322 56 F HN 0.394 nan 8.300 nan 0.000 0.461 57 S N 0.321 116.188 115.700 0.278 0.000 2.652 57 S HA 0.202 4.673 4.470 0.001 0.000 0.267 57 S C 1.051 175.624 174.600 -0.045 0.000 1.201 57 S CA -0.469 57.796 58.200 0.109 0.000 0.996 57 S CB 0.739 63.977 63.200 0.063 0.000 1.054 57 S HN 0.829 nan 8.310 nan 0.000 0.561 58 K N 0.557 120.868 120.400 -0.150 0.000 2.439 58 K HA -0.069 4.252 4.320 0.001 0.000 0.197 58 K C 0.138 176.465 176.600 -0.455 0.000 1.041 58 K CA 1.324 57.427 56.287 -0.306 0.000 0.970 58 K CB -0.356 32.010 32.500 -0.224 0.000 0.773 58 K HN 0.562 nan 8.250 nan 0.000 0.479 59 D N -0.780 119.453 120.400 -0.279 0.000 2.342 59 D HA -0.066 4.574 4.640 0.001 0.000 0.221 59 D C -0.207 176.029 176.300 -0.108 0.000 1.101 59 D CA -0.397 53.473 54.000 -0.217 0.000 0.837 59 D CB -0.522 40.240 40.800 -0.063 0.000 0.938 59 D HN 0.506 nan 8.370 nan 0.000 0.508 60 W N 0.248 121.528 121.300 -0.033 0.000 1.446 60 W HA -0.300 4.361 4.660 0.000 0.000 0.238 60 W C 0.473 176.819 176.519 -0.288 0.000 0.976 60 W CA 0.541 57.760 57.345 -0.211 0.000 0.404 60 W CB -2.241 27.033 29.460 -0.311 0.000 1.980 60 W HN 0.193 nan 8.180 nan 0.000 1.274 61 S N 0.975 116.695 115.700 0.034 0.000 2.576 61 S HA 0.556 5.027 4.470 0.001 0.000 0.276 61 S C -0.159 174.322 174.600 -0.198 0.000 1.339 61 S CA -0.605 57.587 58.200 -0.013 0.000 1.039 61 S CB 0.734 63.953 63.200 0.031 0.000 0.902 61 S HN 0.077 nan 8.310 nan 0.000 0.516 62 F N 1.520 121.278 119.950 -0.319 0.000 2.370 62 F HA 0.571 5.099 4.527 0.001 0.000 0.319 62 F C 0.219 175.641 175.800 -0.630 0.000 1.129 62 F CA -0.535 57.149 58.000 -0.526 0.000 1.109 62 F CB 0.738 39.276 39.000 -0.769 0.000 1.262 62 F HN 0.774 nan 8.300 nan 0.000 0.534 63 Y N -0.620 119.623 120.300 -0.096 0.000 2.519 63 Y HA 0.799 5.350 4.550 0.001 0.000 0.336 63 Y C -2.107 173.897 175.900 0.173 0.000 1.089 63 Y CA -1.792 56.297 58.100 -0.018 0.000 1.025 63 Y CB 0.939 39.392 38.460 -0.011 0.000 1.318 63 Y HN 0.488 nan 8.280 nan 0.000 0.452 64 L N 3.736 125.169 121.223 0.349 0.000 2.466 64 L HA 0.575 4.916 4.340 0.001 0.000 0.258 64 L C -1.701 175.392 176.870 0.373 0.000 0.973 64 L CA -1.134 53.878 54.840 0.287 0.000 0.826 64 L CB 2.660 44.836 42.059 0.194 0.000 1.372 64 L HN 0.757 nan 8.230 nan 0.000 0.409 65 L N 1.779 123.204 121.223 0.336 0.000 2.305 65 L HA 0.535 4.875 4.340 0.001 0.000 0.284 65 L C -1.577 175.428 176.870 0.226 0.000 1.013 65 L CA 0.049 55.137 54.840 0.413 0.000 0.819 65 L CB 1.031 43.324 42.059 0.390 0.000 1.227 65 L HN 0.291 nan 8.230 nan 0.000 0.417 66 Y N 5.709 126.176 120.300 0.278 0.000 2.328 66 Y HA 0.575 5.126 4.550 0.001 0.000 0.337 66 Y C -0.749 175.234 175.900 0.138 0.000 0.966 66 Y CA -0.251 57.939 58.100 0.150 0.000 1.136 66 Y CB 1.266 39.760 38.460 0.056 0.000 1.170 66 Y HN 0.594 nan 8.280 nan 0.000 0.470 67 Y N -0.203 120.165 120.300 0.113 0.000 2.545 67 Y HA 0.831 5.381 4.550 0.001 0.000 0.348 67 Y C -0.748 175.199 175.900 0.078 0.000 1.002 67 Y CA -1.521 56.607 58.100 0.047 0.000 1.039 67 Y CB 1.885 40.368 38.460 0.039 0.000 1.271 67 Y HN 0.427 nan 8.280 nan 0.000 0.467 68 T N 1.579 116.222 114.554 0.149 0.000 2.971 68 T HA 0.243 4.593 4.350 0.001 0.000 0.304 68 T C -1.409 173.289 174.700 -0.004 0.000 1.038 68 T CA -0.632 61.498 62.100 0.050 0.000 1.007 68 T CB 1.129 69.962 68.868 -0.058 0.000 1.055 68 T HN 0.864 nan 8.240 nan 0.000 0.451 69 E N 3.584 123.710 120.200 -0.122 0.000 2.417 69 E HA 0.434 4.785 4.350 0.001 0.000 0.261 69 E C -0.508 176.000 176.600 -0.154 0.000 1.000 69 E CA -0.054 56.033 56.400 -0.522 0.000 0.919 69 E CB 0.243 29.660 29.700 -0.471 0.000 0.955 69 E HN 0.439 nan 8.360 nan 0.000 0.455 70 F N 1.091 120.785 119.950 -0.425 0.000 2.824 70 F HA 0.691 5.218 4.527 0.001 0.000 0.330 70 F C -1.210 174.457 175.800 -0.222 0.000 1.175 70 F CA -1.289 56.533 58.000 -0.295 0.000 0.974 70 F CB 1.443 40.173 39.000 -0.451 0.000 1.430 70 F HN 0.104 nan 8.300 nan 0.000 0.507 71 T N 3.272 117.545 114.554 -0.470 0.000 3.176 71 T HA 0.357 4.708 4.350 0.001 0.000 0.337 71 T C -2.917 171.551 174.700 -0.387 0.000 0.957 71 T CA -0.833 60.980 62.100 -0.479 0.000 1.092 71 T CB 1.163 69.920 68.868 -0.186 0.000 1.018 71 T HN 0.525 nan 8.240 nan 0.000 0.473 72 P HA 0.259 nan 4.420 nan 0.000 0.269 72 P C -0.187 177.150 177.300 0.062 0.000 1.217 72 P CA 0.104 63.148 63.100 -0.093 0.000 0.783 72 P CB 0.668 32.348 31.700 -0.032 0.000 0.898 73 T N -3.174 111.491 114.554 0.185 0.000 2.792 73 T HA 0.240 4.591 4.350 0.001 0.000 0.303 73 T C 0.933 175.709 174.700 0.126 0.000 1.310 73 T CA -0.527 61.642 62.100 0.115 0.000 1.007 73 T CB 1.625 70.549 68.868 0.093 0.000 1.335 73 T HN 0.302 nan 8.240 nan 0.000 0.504 74 E N 1.354 121.600 120.200 0.078 0.000 2.058 74 E HA -0.187 4.164 4.350 0.001 0.000 0.194 74 E C 1.755 178.393 176.600 0.063 0.000 0.997 74 E CA 2.549 58.986 56.400 0.062 0.000 0.801 74 E CB -0.268 29.455 29.700 0.038 0.000 0.746 74 E HN 0.754 nan 8.360 nan 0.000 0.450 75 K N 0.003 120.436 120.400 0.055 0.000 2.067 75 K HA 0.070 4.390 4.320 0.001 0.000 0.203 75 K C 0.332 176.956 176.600 0.040 0.000 1.048 75 K CA 0.671 56.982 56.287 0.039 0.000 0.954 75 K CB -0.356 32.157 32.500 0.021 0.000 0.737 75 K HN -0.066 nan 8.250 nan 0.000 0.444 76 D N 2.493 122.920 120.400 0.045 0.000 2.571 76 D HA -0.026 4.614 4.640 0.001 0.000 0.231 76 D C -0.387 175.913 176.300 0.001 0.000 1.133 76 D CA 0.809 54.793 54.000 -0.027 0.000 0.862 76 D CB 0.523 41.302 40.800 -0.036 0.000 1.179 76 D HN 0.283 nan 8.370 nan 0.000 0.474 77 E N 0.868 120.987 120.200 -0.135 0.000 2.207 77 E HA 0.432 4.782 4.350 0.001 0.000 0.270 77 E C -0.870 175.637 176.600 -0.155 0.000 0.927 77 E CA -0.699 55.697 56.400 -0.008 0.000 0.799 77 E CB 1.476 31.180 29.700 0.007 0.000 1.172 77 E HN 0.331 nan 8.360 nan 0.000 0.404 78 Y N -0.228 120.225 120.300 0.255 0.000 2.524 78 Y HA 0.654 5.205 4.550 0.001 0.000 0.347 78 Y C -0.159 175.849 175.900 0.180 0.000 1.005 78 Y CA -0.684 57.526 58.100 0.184 0.000 1.025 78 Y CB 2.382 40.925 38.460 0.138 0.000 1.275 78 Y HN 0.616 nan 8.280 nan 0.000 0.460 79 A N 0.541 123.514 122.820 0.254 0.000 2.602 79 A HA 0.745 5.065 4.320 0.001 0.000 0.290 79 A C -1.897 175.741 177.584 0.089 0.000 1.114 79 A CA -0.757 51.380 52.037 0.166 0.000 0.683 79 A CB 1.291 20.359 19.000 0.113 0.000 1.281 79 A HN 0.843 nan 8.150 nan 0.000 0.416 80 c N 0.426 119.064 118.600 0.063 0.000 2.441 80 c HA 0.851 5.421 4.570 0.001 0.000 0.318 80 c C -0.170 173.915 174.090 -0.007 0.000 1.222 80 c CA -0.453 55.882 56.329 0.010 0.000 1.474 80 c CB 0.708 43.229 42.510 0.018 0.000 2.125 80 c HN 0.906 nan 8.230 nan 0.000 0.479 81 R N 4.445 124.917 120.500 -0.048 0.000 2.393 81 R HA 0.777 5.117 4.340 0.001 0.000 0.315 81 R C -1.670 174.569 176.300 -0.101 0.000 0.952 81 R CA -0.321 55.746 56.100 -0.054 0.000 0.842 81 R CB 1.397 31.668 30.300 -0.048 0.000 1.163 81 R HN 0.655 nan 8.270 nan 0.000 0.450 82 V N 4.289 124.150 119.914 -0.088 0.000 2.540 82 V HA 0.409 4.530 4.120 0.001 0.000 0.302 82 V C -0.463 175.576 176.094 -0.092 0.000 1.035 82 V CA -0.888 61.337 62.300 -0.125 0.000 0.873 82 V CB 1.788 33.537 31.823 -0.123 0.000 0.992 82 V HN 0.832 nan 8.190 nan 0.000 0.428 83 N N 2.270 120.908 118.700 -0.104 0.000 2.296 83 N HA 0.504 5.245 4.740 0.001 0.000 0.294 83 N C -1.557 173.937 175.510 -0.027 0.000 1.033 83 N CA -0.519 52.495 53.050 -0.059 0.000 0.839 83 N CB 1.414 39.862 38.487 -0.065 0.000 1.395 83 N HN 0.922 nan 8.380 nan 0.000 0.479 84 H N 2.678 121.677 119.070 -0.120 0.000 3.012 84 H HA 0.087 4.644 4.556 0.001 0.000 0.367 84 H C 0.375 175.669 175.328 -0.058 0.000 1.211 84 H CA -0.568 55.409 56.048 -0.118 0.000 1.139 84 H CB 2.167 31.841 29.762 -0.146 0.000 1.838 84 H HN 0.367 nan 8.280 nan 0.000 0.550 85 V N 3.121 122.702 119.914 -0.555 0.000 2.363 85 V HA -0.295 3.826 4.120 0.001 0.000 0.254 85 V C 2.238 178.257 176.094 -0.125 0.000 1.074 85 V CA 3.265 65.374 62.300 -0.318 0.000 1.069 85 V CB -0.654 30.962 31.823 -0.346 0.000 0.659 85 V HN 0.944 nan 8.190 nan 0.000 0.455 86 T N -2.231 112.321 114.554 -0.003 0.000 3.072 86 T HA 0.051 4.401 4.350 0.001 0.000 0.266 86 T C 0.648 175.399 174.700 0.086 0.000 1.127 86 T CA 0.388 62.560 62.100 0.120 0.000 1.107 86 T CB -0.473 68.556 68.868 0.269 0.000 0.910 86 T HN 0.387 nan 8.240 nan 0.000 0.513 87 L N 2.713 123.977 121.223 0.067 0.000 2.260 87 L HA 0.315 4.656 4.340 0.001 0.000 0.289 87 L C 1.574 178.452 176.870 0.013 0.000 1.057 87 L CA -0.699 54.165 54.840 0.041 0.000 0.811 87 L CB 1.286 43.370 42.059 0.041 0.000 1.184 87 L HN 0.187 nan 8.230 nan 0.000 0.429 88 S N 2.278 117.986 115.700 0.014 0.000 2.402 88 S HA -0.200 4.271 4.470 0.001 0.000 0.233 88 S C 0.434 175.034 174.600 -0.001 0.000 1.030 88 S CA 0.968 59.171 58.200 0.005 0.000 1.003 88 S CB -0.463 62.742 63.200 0.009 0.000 0.813 88 S HN 0.787 nan 8.310 nan 0.000 0.477 89 Q N -1.054 118.746 119.800 -0.000 0.000 2.578 89 Q HA 0.519 4.860 4.340 0.001 0.000 0.284 89 Q C -3.651 172.344 176.000 -0.007 0.000 0.960 89 Q CA -2.330 53.469 55.803 -0.006 0.000 0.809 89 Q CB 0.357 29.092 28.738 -0.004 0.000 1.462 89 Q HN -0.137 nan 8.270 nan 0.000 0.392 90 P HA -0.042 nan 4.420 nan 0.000 0.261 90 P C -1.143 176.149 177.300 -0.013 0.000 1.183 90 P CA 0.208 63.295 63.100 -0.021 0.000 0.761 90 P CB 0.409 32.091 31.700 -0.029 0.000 0.785 91 K N 4.041 124.433 120.400 -0.013 0.000 2.234 91 K HA 0.385 4.706 4.320 0.001 0.000 0.282 91 K C -0.506 176.092 176.600 -0.003 0.000 1.039 91 K CA -0.449 55.836 56.287 -0.002 0.000 0.928 91 K CB 0.349 32.851 32.500 0.003 0.000 1.039 91 K HN 0.418 nan 8.250 nan 0.000 0.470 92 I N 4.353 124.928 120.570 0.009 0.000 2.433 92 I HA 0.231 4.402 4.170 0.001 0.000 0.292 92 I C -0.879 175.260 176.117 0.037 0.000 1.001 92 I CA -1.100 60.211 61.300 0.017 0.000 1.119 92 I CB 2.057 40.067 38.000 0.017 0.000 1.289 92 I HN 0.263 nan 8.210 nan 0.000 0.438 93 V N 6.651 126.597 119.914 0.054 0.000 2.378 93 V HA 0.296 4.417 4.120 0.001 0.000 0.288 93 V C 0.038 176.201 176.094 0.115 0.000 1.016 93 V CA -0.940 61.409 62.300 0.081 0.000 0.840 93 V CB 1.546 33.425 31.823 0.094 0.000 0.994 93 V HN 0.615 nan 8.190 nan 0.000 0.431 94 K N 3.415 123.884 120.400 0.115 0.000 2.368 94 K HA 0.132 4.452 4.320 0.001 0.000 0.282 94 K C -0.379 176.352 176.600 0.219 0.000 1.035 94 K CA -0.419 55.958 56.287 0.151 0.000 0.973 94 K CB 0.866 33.425 32.500 0.099 0.000 0.957 94 K HN 0.675 nan 8.250 nan 0.000 0.474 95 W N 4.483 125.843 121.300 0.100 0.000 2.251 95 W HA 0.001 4.662 4.660 0.001 0.000 0.327 95 W C -0.286 176.305 176.519 0.120 0.000 1.361 95 W CA 0.039 57.451 57.345 0.111 0.000 1.234 95 W CB 0.312 29.845 29.460 0.121 0.000 1.212 95 W HN 0.450 nan 8.180 nan 0.000 0.557 96 D N 4.765 124.940 120.400 -0.374 0.000 2.362 96 D HA 0.263 4.903 4.640 0.001 0.000 0.247 96 D C 0.998 176.829 176.300 -0.782 0.000 1.050 96 D CA -0.492 53.228 54.000 -0.466 0.000 0.839 96 D CB 1.497 42.207 40.800 -0.150 0.000 1.283 96 D HN 0.565 nan 8.370 nan 0.000 0.477 97 R N 1.522 121.549 120.500 -0.788 0.000 2.120 97 R HA -0.061 4.280 4.340 0.001 0.000 0.234 97 R C 0.179 176.389 176.300 -0.150 0.000 1.123 97 R CA 0.989 56.753 56.100 -0.559 0.000 0.975 97 R CB 0.174 30.235 30.300 -0.398 0.000 0.866 97 R HN 0.384 nan 8.270 nan 0.000 0.446 98 D N -0.249 120.079 120.400 -0.120 0.000 2.370 98 D HA 0.138 4.778 4.640 0.001 0.000 0.230 98 D C 0.516 176.820 176.300 0.006 0.000 1.143 98 D CA 0.567 54.549 54.000 -0.029 0.000 0.834 98 D CB 0.311 41.092 40.800 -0.032 0.000 0.944 98 D HN 0.161 nan 8.370 nan 0.000 0.504 99 M N 0.000 119.622 119.600 0.036 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.344 55.300 0.073 0.000 0.988 99 M CB 0.000 32.636 32.600 0.060 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411