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 1c16_1_D 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 0.000 176.066 176.117 -0.084 0.000 1.063 1 I CA 0.000 61.243 61.300 -0.095 0.000 1.566 1 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 2 Q N 1.433 121.236 119.800 0.004 0.000 2.421 2 Q HA 0.656 4.996 4.340 0.000 0.000 0.280 2 Q C -1.210 174.890 176.000 0.166 0.000 1.085 2 Q CA -0.717 55.151 55.803 0.107 0.000 0.807 2 Q CB 2.874 31.660 28.738 0.081 0.000 1.405 2 Q HN 0.091 nan 8.270 nan 0.000 0.419 3 R N 0.485 121.167 120.500 0.303 0.000 2.515 3 R HA 0.309 4.649 4.340 0.000 0.000 0.291 3 R C -0.955 175.579 176.300 0.390 0.000 1.046 3 R CA -0.453 55.822 56.100 0.293 0.000 0.914 3 R CB 2.235 32.704 30.300 0.281 0.000 1.191 3 R HN 0.611 nan 8.270 nan 0.000 0.435 4 T N 3.426 118.155 114.554 0.292 0.000 2.926 4 T HA 0.248 4.598 4.350 0.000 0.000 0.307 4 T C -1.961 172.901 174.700 0.271 0.000 1.059 4 T CA -1.210 61.073 62.100 0.306 0.000 1.122 4 T CB 0.608 69.590 68.868 0.189 0.000 0.972 4 T HN 0.298 nan 8.240 nan 0.000 0.545 5 P HA 0.302 nan 4.420 nan 0.000 0.278 5 P C -1.031 176.348 177.300 0.132 0.000 1.238 5 P CA -0.512 62.695 63.100 0.178 0.000 0.794 5 P CB 0.727 32.365 31.700 -0.103 0.000 0.955 6 K N 2.564 123.053 120.400 0.147 0.000 2.159 6 K HA 0.557 4.877 4.320 0.000 0.000 0.266 6 K C 0.027 176.691 176.600 0.108 0.000 0.975 6 K CA -0.678 55.681 56.287 0.119 0.000 0.865 6 K CB 1.134 33.708 32.500 0.124 0.000 1.087 6 K HN 0.443 nan 8.250 nan 0.000 0.446 7 I N 1.691 122.328 120.570 0.111 0.000 2.693 7 I HA 0.322 4.492 4.170 0.000 0.000 0.303 7 I C -0.400 175.831 176.117 0.189 0.000 1.025 7 I CA -0.913 60.462 61.300 0.125 0.000 1.086 7 I CB 1.896 39.947 38.000 0.084 0.000 1.268 7 I HN 0.407 nan 8.210 nan 0.000 0.440 8 Q N 3.464 123.418 119.800 0.257 0.000 2.281 8 Q HA 0.487 4.827 4.340 0.000 0.000 0.263 8 Q C -1.744 174.458 176.000 0.336 0.000 0.989 8 Q CA -0.548 55.460 55.803 0.343 0.000 0.852 8 Q CB 3.483 32.492 28.738 0.453 0.000 1.337 8 Q HN 0.402 nan 8.270 nan 0.000 0.418 9 V N 3.785 123.880 119.914 0.301 0.000 2.495 9 V HA 0.694 4.814 4.120 0.000 0.000 0.298 9 V C -1.023 175.235 176.094 0.274 0.000 1.031 9 V CA -0.539 61.839 62.300 0.129 0.000 0.871 9 V CB 0.841 32.748 31.823 0.140 0.000 0.988 9 V HN 0.763 nan 8.190 nan 0.000 0.432 10 Y N 1.407 121.707 120.300 -0.001 0.000 2.779 10 Y HA 0.744 5.294 4.550 0.000 0.000 0.340 10 Y C -0.395 175.416 175.900 -0.148 0.000 1.252 10 Y CA -1.226 56.913 58.100 0.065 0.000 1.072 10 Y CB 0.973 39.508 38.460 0.124 0.000 1.343 10 Y HN 0.534 nan 8.280 nan 0.000 0.450 11 S N 0.323 116.151 115.700 0.212 0.000 2.565 11 S HA 0.477 4.947 4.470 0.000 0.000 0.290 11 S C 0.647 175.385 174.600 0.230 0.000 1.150 11 S CA -0.522 57.730 58.200 0.086 0.000 1.058 11 S CB 2.309 65.707 63.200 0.330 0.000 1.032 11 S HN 0.978 nan 8.310 nan 0.000 0.510 12 R N 1.037 121.636 120.500 0.166 0.000 2.082 12 R HA -0.077 4.263 4.340 0.000 0.000 0.234 12 R C -0.063 176.186 176.300 -0.085 0.000 1.136 12 R CA 1.768 57.898 56.100 0.050 0.000 0.935 12 R CB -0.426 29.932 30.300 0.096 0.000 0.842 12 R HN 0.866 nan 8.270 nan 0.000 0.430 13 H N -1.200 117.986 119.070 0.194 0.000 2.651 13 H HA 0.385 4.941 4.556 0.000 0.000 0.353 13 H C -2.333 173.111 175.328 0.193 0.000 1.178 13 H CA -2.549 53.595 56.048 0.161 0.000 1.224 13 H CB 0.824 30.672 29.762 0.143 0.000 1.702 13 H HN 0.016 nan 8.280 nan 0.000 0.550 14 P HA 0.013 nan 4.420 nan 0.000 0.260 14 P C -0.768 176.680 177.300 0.247 0.000 1.172 14 P CA 0.228 63.462 63.100 0.223 0.000 0.760 14 P CB 0.197 31.990 31.700 0.155 0.000 0.773 15 A N 3.749 126.744 122.820 0.293 0.000 2.545 15 A HA 0.111 4.431 4.320 0.000 0.000 0.253 15 A C 0.400 178.084 177.584 0.167 0.000 1.074 15 A CA 0.575 52.798 52.037 0.311 0.000 0.760 15 A CB -0.550 18.672 19.000 0.371 0.000 1.005 15 A HN 0.602 nan 8.150 nan 0.000 0.506 16 E N 3.338 123.614 120.200 0.126 0.000 2.378 16 E HA 0.138 4.488 4.350 0.000 0.000 0.282 16 E C -0.849 175.764 176.600 0.022 0.000 0.910 16 E CA -0.733 55.704 56.400 0.062 0.000 0.816 16 E CB 0.581 30.313 29.700 0.053 0.000 1.359 16 E HN 0.816 nan 8.360 nan 0.000 0.397 17 N N 2.201 120.909 118.700 0.013 0.000 2.292 17 N HA -0.025 4.715 4.740 0.000 0.000 0.242 17 N C 1.105 176.599 175.510 -0.028 0.000 1.243 17 N CA 1.847 54.889 53.050 -0.012 0.000 0.851 17 N CB 0.775 39.262 38.487 -0.000 0.000 1.093 17 N HN 0.938 nan 8.380 nan 0.000 0.450 18 G N 0.591 109.362 108.800 -0.048 0.000 2.257 18 G HA2 -0.330 3.630 3.960 0.000 0.000 0.267 18 G HA3 -0.330 3.630 3.960 0.000 0.000 0.267 18 G C -0.036 174.831 174.900 -0.054 0.000 0.984 18 G CA 0.566 45.639 45.100 -0.045 0.000 0.626 18 G HN 0.589 nan 8.290 nan 0.000 0.540 19 K N 0.870 121.234 120.400 -0.061 0.000 2.182 19 K HA 0.559 4.879 4.320 0.000 0.000 0.262 19 K C 0.434 176.980 176.600 -0.089 0.000 0.957 19 K CA -0.072 56.180 56.287 -0.057 0.000 0.842 19 K CB 1.808 34.290 32.500 -0.031 0.000 1.099 19 K HN 0.178 nan 8.250 nan 0.000 0.438 20 S N 2.334 117.985 115.700 -0.083 0.000 2.563 20 S HA 0.030 4.500 4.470 0.000 0.000 0.284 20 S C -0.075 174.497 174.600 -0.047 0.000 1.331 20 S CA 0.145 58.286 58.200 -0.097 0.000 1.047 20 S CB 0.180 63.329 63.200 -0.084 0.000 0.859 20 S HN 0.712 nan 8.310 nan 0.000 0.514 21 N N 1.128 119.822 118.700 -0.009 0.000 3.526 21 N HA 0.470 5.210 4.740 0.000 0.000 0.328 21 N C -2.116 173.508 175.510 0.190 0.000 1.601 21 N CA -0.430 52.764 53.050 0.241 0.000 0.834 21 N CB 0.763 39.478 38.487 0.380 0.000 1.983 21 N HN 0.565 nan 8.380 nan 0.000 0.579 22 F N 1.059 121.181 119.950 0.288 0.000 2.574 22 F HA 0.450 4.977 4.527 0.000 0.000 0.313 22 F C -0.345 175.149 175.800 -0.510 0.000 1.130 22 F CA -0.663 57.319 58.000 -0.030 0.000 0.936 22 F CB 1.646 40.662 39.000 0.025 0.000 1.219 22 F HN 0.220 nan 8.300 nan 0.000 0.445 23 L N 4.272 124.984 121.223 -0.852 0.000 2.276 23 L HA 0.498 4.838 4.340 0.000 0.000 0.286 23 L C -0.881 175.660 176.870 -0.550 0.000 1.061 23 L CA -0.054 54.093 54.840 -1.154 0.000 0.807 23 L CB 0.666 41.767 42.059 -1.597 0.000 1.177 23 L HN 0.588 nan 8.230 nan 0.000 0.429 24 N N 3.700 122.039 118.700 -0.602 0.000 2.321 24 N HA 0.550 5.290 4.740 0.000 0.000 0.299 24 N C -1.669 173.542 175.510 -0.498 0.000 1.048 24 N CA -0.668 52.072 53.050 -0.517 0.000 0.836 24 N CB 1.718 39.696 38.487 -0.849 0.000 1.269 24 N HN 0.588 nan 8.380 nan 0.000 0.486 25 c N 3.277 121.779 118.600 -0.164 0.000 2.364 25 c HA 0.481 5.051 4.570 0.000 0.000 0.324 25 c C -1.456 172.754 174.090 0.200 0.000 1.234 25 c CA -0.606 55.713 56.329 -0.016 0.000 1.417 25 c CB -0.681 41.835 42.510 0.010 0.000 2.101 25 c HN 0.786 nan 8.230 nan 0.000 0.466 26 Y N 5.731 126.094 120.300 0.105 0.000 2.328 26 Y HA 0.674 5.224 4.550 0.000 0.000 0.333 26 Y C -0.690 175.355 175.900 0.241 0.000 0.958 26 Y CA -0.599 57.633 58.100 0.221 0.000 1.167 26 Y CB 1.371 40.013 38.460 0.303 0.000 1.151 26 Y HN 0.549 nan 8.280 nan 0.000 0.470 27 V N 5.985 125.840 119.914 -0.098 0.000 2.435 27 V HA 0.780 4.900 4.120 0.000 0.000 0.290 27 V C -0.418 175.669 176.094 -0.011 0.000 1.030 27 V CA -0.287 61.995 62.300 -0.031 0.000 0.881 27 V CB 1.041 32.886 31.823 0.037 0.000 0.983 27 V HN 0.856 nan 8.190 nan 0.000 0.445 28 S N 1.848 117.623 115.700 0.125 0.000 2.688 28 S HA 0.765 5.235 4.470 0.000 0.000 0.275 28 S C 0.692 175.426 174.600 0.222 0.000 1.175 28 S CA 0.021 58.303 58.200 0.137 0.000 0.818 28 S CB 1.344 64.481 63.200 -0.105 0.000 1.157 28 S HN 2.207 nan 8.310 nan 0.000 0.482 29 G N 0.296 109.153 108.800 0.095 0.000 2.200 29 G HA2 -0.251 3.709 3.960 0.000 0.000 0.268 29 G HA3 -0.251 3.709 3.960 0.000 0.000 0.268 29 G C -0.093 174.914 174.900 0.178 0.000 0.986 29 G CA 1.092 46.256 45.100 0.106 0.000 0.677 29 G HN 1.661 nan 8.290 nan 0.000 0.532 30 F N -1.280 118.749 119.950 0.131 0.000 2.399 30 F HA 0.829 5.356 4.527 0.000 0.000 0.328 30 F C 0.835 176.788 175.800 0.254 0.000 1.084 30 F CA -1.042 57.032 58.000 0.122 0.000 1.053 30 F CB 0.767 39.699 39.000 -0.114 0.000 1.209 30 F HN 0.036 nan 8.300 nan 0.000 0.502 31 H N 1.561 120.892 119.070 0.435 0.000 2.396 31 H HA 0.333 4.889 4.556 0.000 0.000 0.330 31 H C -2.026 173.583 175.328 0.468 0.000 1.271 31 H CA -0.134 56.170 56.048 0.425 0.000 1.927 31 H CB -0.509 29.441 29.762 0.314 0.000 1.537 31 H HN 0.352 nan 8.280 nan 0.000 0.627 32 P HA -0.111 nan 4.420 nan 0.000 0.247 32 P C 0.756 178.129 177.300 0.122 0.000 1.115 32 P CA 1.003 64.321 63.100 0.363 0.000 0.799 32 P CB 0.073 32.008 31.700 0.392 0.000 0.721 33 S N 1.838 117.283 115.700 -0.426 0.000 2.400 33 S HA -0.269 4.201 4.470 0.000 0.000 0.234 33 S C 0.811 175.353 174.600 -0.096 0.000 1.049 33 S CA 1.222 59.040 58.200 -0.638 0.000 1.039 33 S CB -0.975 61.662 63.200 -0.939 0.000 0.856 33 S HN 0.464 nan 8.310 nan 0.000 0.465 34 D N 0.986 121.374 120.400 -0.021 0.000 2.472 34 D HA 0.449 5.089 4.640 0.000 0.000 0.248 34 D C -0.562 175.776 176.300 0.063 0.000 1.174 34 D CA 0.493 54.512 54.000 0.031 0.000 0.883 34 D CB 0.110 40.937 40.800 0.044 0.000 1.149 34 D HN 0.461 nan 8.370 nan 0.000 0.488 35 I N 2.142 122.701 120.570 -0.019 0.000 2.842 35 I HA 0.244 4.414 4.170 0.000 0.000 0.297 35 I C -1.553 174.495 176.117 -0.114 0.000 1.380 35 I CA -0.735 60.487 61.300 -0.131 0.000 1.018 35 I CB 1.928 39.639 38.000 -0.481 0.000 1.311 35 I HN 0.295 nan 8.210 nan 0.000 0.439 36 E N 5.610 125.720 120.200 -0.149 0.000 2.165 36 E HA 0.604 4.954 4.350 0.000 0.000 0.266 36 E C -1.917 174.507 176.600 -0.293 0.000 0.889 36 E CA -0.587 55.706 56.400 -0.178 0.000 0.756 36 E CB 2.015 31.642 29.700 -0.120 0.000 1.131 36 E HN 0.380 nan 8.360 nan 0.000 0.411 37 V N 4.831 124.450 119.914 -0.492 0.000 2.531 37 V HA 0.401 4.521 4.120 0.000 0.000 0.301 37 V C -0.699 175.033 176.094 -0.603 0.000 1.034 37 V CA -0.811 61.080 62.300 -0.681 0.000 0.865 37 V CB 1.997 33.055 31.823 -1.275 0.000 0.995 37 V HN 0.703 nan 8.190 nan 0.000 0.424 38 D N 3.754 123.940 120.400 -0.356 0.000 2.671 38 D HA 0.579 5.219 4.640 0.000 0.000 0.232 38 D C -0.851 175.356 176.300 -0.154 0.000 1.114 38 D CA -0.347 53.517 54.000 -0.227 0.000 0.858 38 D CB 2.964 43.677 40.800 -0.146 0.000 1.544 38 D HN 0.271 nan 8.370 nan 0.000 0.471 39 L N 1.393 122.554 121.223 -0.104 0.000 2.334 39 L HA 0.554 4.894 4.340 0.000 0.000 0.275 39 L C -0.481 176.391 176.870 0.003 0.000 1.036 39 L CA -0.775 54.035 54.840 -0.050 0.000 0.807 39 L CB 1.256 43.280 42.059 -0.059 0.000 1.231 39 L HN 0.132 nan 8.230 nan 0.000 0.438 40 L N 3.311 124.567 121.223 0.055 0.000 2.409 40 L HA 0.477 4.817 4.340 0.000 0.000 0.272 40 L C -0.458 176.476 176.870 0.107 0.000 0.980 40 L CA -0.560 54.317 54.840 0.062 0.000 0.826 40 L CB 2.125 44.200 42.059 0.026 0.000 1.268 40 L HN 0.490 nan 8.230 nan 0.000 0.407 41 K N 3.820 124.251 120.400 0.052 0.000 2.334 41 K HA 0.284 4.604 4.320 0.000 0.000 0.265 41 K C -0.180 176.324 176.600 -0.160 0.000 1.039 41 K CA -0.308 55.893 56.287 -0.144 0.000 0.920 41 K CB 0.459 32.959 32.500 -0.000 0.000 1.160 41 K HN 0.671 nan 8.250 nan 0.000 0.451 42 N N 3.047 121.625 118.700 -0.204 0.000 2.828 42 N HA -0.204 4.536 4.740 0.000 0.000 0.248 42 N C 0.519 175.995 175.510 -0.057 0.000 1.044 42 N CA 1.578 54.558 53.050 -0.117 0.000 0.851 42 N CB -1.336 37.086 38.487 -0.107 0.000 1.136 42 N HN 1.028 nan 8.380 nan 0.000 0.572 43 G N -1.077 107.700 108.800 -0.039 0.000 2.184 43 G HA2 -0.247 3.713 3.960 0.000 0.000 0.206 43 G HA3 -0.247 3.713 3.960 0.000 0.000 0.206 43 G C -0.407 174.484 174.900 -0.014 0.000 0.995 43 G CA 0.191 45.281 45.100 -0.017 0.000 0.651 43 G HN 0.463 nan 8.290 nan 0.000 0.511 44 E N 0.563 120.754 120.200 -0.014 0.000 2.151 44 E HA 0.388 4.739 4.350 0.000 0.000 0.275 44 E C 0.458 177.058 176.600 -0.001 0.000 0.936 44 E CA -0.917 55.478 56.400 -0.008 0.000 0.777 44 E CB 1.326 31.021 29.700 -0.007 0.000 1.108 44 E HN 0.278 nan 8.360 nan 0.000 0.401 45 R N 3.922 124.415 120.500 -0.011 0.000 2.549 45 R HA -0.045 4.295 4.340 0.000 0.000 0.336 45 R C -0.108 176.187 176.300 -0.007 0.000 0.891 45 R CA 0.160 56.249 56.100 -0.019 0.000 1.102 45 R CB -0.100 30.181 30.300 -0.031 0.000 0.899 45 R HN 0.502 nan 8.270 nan 0.000 0.407 46 I N 5.053 125.624 120.570 0.001 0.000 2.648 46 I HA -0.105 4.065 4.170 0.000 0.000 0.284 46 I C 1.511 177.624 176.117 -0.006 0.000 1.153 46 I CA 0.034 61.343 61.300 0.015 0.000 1.426 46 I CB 0.922 38.941 38.000 0.032 0.000 1.381 46 I HN 0.725 nan 8.210 nan 0.000 0.571 47 E N 4.767 124.968 120.200 0.001 0.000 1.937 47 E HA -0.217 4.133 4.350 0.000 0.000 0.210 47 E C 0.821 177.410 176.600 -0.018 0.000 0.961 47 E CA 1.100 57.496 56.400 -0.007 0.000 0.883 47 E CB -0.091 29.610 29.700 0.001 0.000 0.819 47 E HN 0.461 nan 8.360 nan 0.000 0.560 48 K N 1.778 122.168 120.400 -0.016 0.000 2.294 48 K HA 0.134 4.454 4.320 0.000 0.000 0.288 48 K C -1.540 175.027 176.600 -0.055 0.000 1.072 48 K CA -0.037 56.233 56.287 -0.028 0.000 0.960 48 K CB 0.156 32.646 32.500 -0.016 0.000 1.043 48 K HN -0.036 nan 8.250 nan 0.000 0.455 49 V N 4.760 124.630 119.914 -0.073 0.000 2.577 49 V HA 0.269 4.389 4.120 0.000 0.000 0.303 49 V C -0.630 175.376 176.094 -0.148 0.000 1.042 49 V CA -0.879 61.352 62.300 -0.115 0.000 0.872 49 V CB 1.774 33.557 31.823 -0.067 0.000 0.998 49 V HN 0.791 nan 8.190 nan 0.000 0.423 50 E N 3.703 123.692 120.200 -0.352 0.000 2.249 50 E HA 0.703 5.053 4.350 0.000 0.000 0.263 50 E C -1.264 175.116 176.600 -0.367 0.000 0.950 50 E CA -0.837 55.370 56.400 -0.321 0.000 0.827 50 E CB 2.203 31.670 29.700 -0.389 0.000 1.220 50 E HN 0.885 nan 8.360 nan 0.000 0.411 51 H N -1.777 117.102 119.070 -0.318 0.000 2.946 51 H HA 0.430 4.986 4.556 0.000 0.000 0.365 51 H C -0.621 174.684 175.328 -0.039 0.000 1.197 51 H CA -1.303 54.550 56.048 -0.326 0.000 1.131 51 H CB 0.408 29.533 29.762 -1.061 0.000 1.849 51 H HN 0.497 nan 8.280 nan 0.000 0.555 52 S N 0.253 115.901 115.700 -0.087 0.000 2.641 52 S HA 0.148 4.618 4.470 0.000 0.000 0.261 52 S C -0.184 174.212 174.600 -0.339 0.000 1.257 52 S CA -0.735 57.385 58.200 -0.134 0.000 0.983 52 S CB 0.418 63.601 63.200 -0.028 0.000 0.990 52 S HN 0.602 nan 8.310 nan 0.000 0.572 53 D N 0.851 121.114 120.400 -0.228 0.000 2.304 53 D HA 0.252 4.892 4.640 0.000 0.000 0.250 53 D C 0.176 176.364 176.300 -0.187 0.000 1.107 53 D CA -0.403 53.463 54.000 -0.224 0.000 0.885 53 D CB 0.793 41.504 40.800 -0.148 0.000 1.192 53 D HN 0.446 nan 8.370 nan 0.000 0.436 54 L N 2.124 123.261 121.223 -0.142 0.000 2.573 54 L HA 0.073 4.413 4.340 0.000 0.000 0.290 54 L C 0.110 176.899 176.870 -0.134 0.000 1.247 54 L CA 1.077 55.866 54.840 -0.085 0.000 0.876 54 L CB 0.321 42.383 42.059 0.006 0.000 1.123 54 L HN 0.356 nan 8.230 nan 0.000 0.505 55 S N 3.109 118.652 115.700 -0.261 0.000 2.587 55 S HA 0.777 5.247 4.470 0.000 0.000 0.269 55 S C -1.316 172.975 174.600 -0.514 0.000 1.154 55 S CA -0.472 57.450 58.200 -0.464 0.000 0.824 55 S CB 0.655 63.462 63.200 -0.654 0.000 1.118 55 S HN 0.697 nan 8.310 nan 0.000 0.462 56 F N 0.349 120.121 119.950 -0.297 0.000 2.588 56 F HA 0.884 5.411 4.527 0.000 0.000 0.314 56 F C -0.007 175.824 175.800 0.051 0.000 1.069 56 F CA -0.836 57.024 58.000 -0.233 0.000 0.931 56 F CB 0.936 39.598 39.000 -0.563 0.000 1.260 56 F HN 0.423 nan 8.300 nan 0.000 0.465 57 S N 1.298 117.178 115.700 0.300 0.000 2.652 57 S HA 0.286 4.756 4.470 0.000 0.000 0.267 57 S C 1.017 175.611 174.600 -0.010 0.000 1.201 57 S CA -0.829 57.435 58.200 0.107 0.000 0.996 57 S CB 0.818 64.029 63.200 0.018 0.000 1.054 57 S HN 0.734 nan 8.310 nan 0.000 0.561 58 K N 1.347 121.672 120.400 -0.125 0.000 2.044 58 K HA -0.174 4.146 4.320 0.000 0.000 0.210 58 K C 1.290 177.642 176.600 -0.413 0.000 1.049 58 K CA 1.732 57.861 56.287 -0.263 0.000 0.927 58 K CB -0.427 31.965 32.500 -0.179 0.000 0.713 58 K HN 0.701 nan 8.250 nan 0.000 0.443 59 D N -0.931 119.337 120.400 -0.219 0.000 2.352 59 D HA -0.167 4.473 4.640 0.000 0.000 0.232 59 D C -0.110 176.177 176.300 -0.021 0.000 1.055 59 D CA 0.188 54.104 54.000 -0.139 0.000 0.891 59 D CB -0.457 40.334 40.800 -0.014 0.000 0.897 59 D HN 0.508 nan 8.370 nan 0.000 0.529 60 W N 0.085 121.343 121.300 -0.070 0.000 1.619 60 W HA -0.286 4.374 4.660 -0.000 0.000 0.250 60 W C 0.510 176.807 176.519 -0.369 0.000 1.014 60 W CA 0.419 57.596 57.345 -0.279 0.000 0.427 60 W CB -2.293 27.022 29.460 -0.241 0.000 2.027 60 W HN 0.191 nan 8.180 nan 0.000 1.216 61 S N 0.613 116.312 115.700 -0.002 0.000 2.585 61 S HA 0.621 5.091 4.470 0.000 0.000 0.273 61 S C -0.058 174.357 174.600 -0.307 0.000 1.339 61 S CA -0.550 57.596 58.200 -0.089 0.000 1.028 61 S CB 0.968 64.189 63.200 0.035 0.000 0.906 61 S HN 0.072 nan 8.310 nan 0.000 0.528 62 F N 0.511 120.200 119.950 -0.436 0.000 2.364 62 F HA 0.670 5.197 4.527 0.000 0.000 0.316 62 F C 0.028 175.528 175.800 -0.501 0.000 1.133 62 F CA -0.681 56.995 58.000 -0.541 0.000 1.051 62 F CB 0.715 39.217 39.000 -0.830 0.000 1.342 62 F HN 0.808 nan 8.300 nan 0.000 0.507 63 Y N -1.140 119.086 120.300 -0.123 0.000 2.465 63 Y HA 0.696 5.246 4.550 0.000 0.000 0.323 63 Y C -2.312 173.659 175.900 0.118 0.000 1.191 63 Y CA -1.754 56.339 58.100 -0.012 0.000 1.082 63 Y CB 0.396 38.803 38.460 -0.088 0.000 1.334 63 Y HN 0.475 nan 8.280 nan 0.000 0.449 64 L N 3.911 125.291 121.223 0.261 0.000 2.376 64 L HA 0.696 5.036 4.340 0.000 0.000 0.258 64 L C -1.604 175.431 176.870 0.275 0.000 1.013 64 L CA -1.344 53.612 54.840 0.193 0.000 0.822 64 L CB 2.572 44.743 42.059 0.185 0.000 1.388 64 L HN 0.744 nan 8.230 nan 0.000 0.413 65 L N 1.299 122.659 121.223 0.228 0.000 2.372 65 L HA 0.505 4.845 4.340 0.000 0.000 0.273 65 L C -1.489 175.523 176.870 0.237 0.000 0.989 65 L CA 0.052 55.103 54.840 0.351 0.000 0.841 65 L CB 0.978 43.233 42.059 0.327 0.000 1.225 65 L HN 0.254 nan 8.230 nan 0.000 0.414 66 Y N 5.353 125.814 120.300 0.268 0.000 2.323 66 Y HA 0.598 5.148 4.550 0.000 0.000 0.331 66 Y C -0.384 175.627 175.900 0.184 0.000 1.092 66 Y CA 0.114 58.324 58.100 0.184 0.000 1.150 66 Y CB 1.209 39.689 38.460 0.033 0.000 1.200 66 Y HN 0.616 nan 8.280 nan 0.000 0.472 67 Y N -0.855 119.506 120.300 0.102 0.000 2.625 67 Y HA 0.797 5.347 4.550 0.000 0.000 0.338 67 Y C -0.967 174.961 175.900 0.047 0.000 1.123 67 Y CA -1.538 56.571 58.100 0.014 0.000 1.046 67 Y CB 1.700 40.163 38.460 0.005 0.000 1.299 67 Y HN 0.504 nan 8.280 nan 0.000 0.464 68 T N 0.284 114.893 114.554 0.091 0.000 2.942 68 T HA 0.271 4.621 4.350 0.000 0.000 0.327 68 T C -1.869 172.820 174.700 -0.018 0.000 1.360 68 T CA -0.658 61.441 62.100 -0.002 0.000 1.055 68 T CB 1.579 70.379 68.868 -0.112 0.000 1.261 68 T HN 0.943 nan 8.240 nan 0.000 0.485 69 E N 3.345 123.464 120.200 -0.135 0.000 2.290 69 E HA 0.519 4.869 4.350 0.000 0.000 0.277 69 E C -0.736 175.751 176.600 -0.190 0.000 1.035 69 E CA -0.547 55.515 56.400 -0.563 0.000 0.873 69 E CB 0.314 29.695 29.700 -0.532 0.000 1.029 69 E HN 0.432 nan 8.360 nan 0.000 0.419 70 F N 1.140 120.830 119.950 -0.432 0.000 2.715 70 F HA 0.605 5.132 4.527 0.000 0.000 0.318 70 F C -1.440 174.229 175.800 -0.218 0.000 1.141 70 F CA -1.542 56.284 58.000 -0.291 0.000 0.950 70 F CB 1.077 39.845 39.000 -0.386 0.000 1.374 70 F HN 0.213 nan 8.300 nan 0.000 0.477 71 T N 1.102 115.366 114.554 -0.483 0.000 3.077 71 T HA 0.513 4.863 4.350 0.000 0.000 0.359 71 T C -2.914 171.475 174.700 -0.519 0.000 1.108 71 T CA -1.332 60.465 62.100 -0.505 0.000 1.170 71 T CB 0.882 69.627 68.868 -0.205 0.000 1.045 71 T HN 0.677 nan 8.240 nan 0.000 0.505 72 P HA 0.348 nan 4.420 nan 0.000 0.270 72 P C -0.184 177.094 177.300 -0.037 0.000 1.223 72 P CA 0.085 63.031 63.100 -0.258 0.000 0.785 72 P CB 0.864 32.488 31.700 -0.127 0.000 0.923 73 T N -3.144 111.463 114.554 0.088 0.000 2.883 73 T HA 0.236 4.586 4.350 0.000 0.000 0.301 73 T C 0.853 175.591 174.700 0.062 0.000 1.158 73 T CA -0.737 61.394 62.100 0.052 0.000 1.007 73 T CB 1.380 70.274 68.868 0.043 0.000 1.186 73 T HN 0.240 nan 8.240 nan 0.000 0.499 74 E N 0.523 120.741 120.200 0.029 0.000 2.396 74 E HA -0.101 4.249 4.350 0.000 0.000 0.200 74 E C 1.243 177.852 176.600 0.015 0.000 1.023 74 E CA 1.162 57.571 56.400 0.015 0.000 0.857 74 E CB 0.069 29.770 29.700 0.003 0.000 0.775 74 E HN 0.661 nan 8.360 nan 0.000 0.525 75 K N -0.033 120.381 120.400 0.023 0.000 2.266 75 K HA 0.050 4.370 4.320 0.000 0.000 0.209 75 K C 0.375 176.981 176.600 0.009 0.000 1.065 75 K CA -0.252 56.041 56.287 0.011 0.000 0.946 75 K CB 0.222 32.723 32.500 0.002 0.000 1.069 75 K HN -0.057 nan 8.250 nan 0.000 0.472 76 D N 3.203 123.612 120.400 0.015 0.000 2.581 76 D HA -0.089 4.551 4.640 0.000 0.000 0.238 76 D C -0.377 175.881 176.300 -0.070 0.000 1.145 76 D CA 0.986 54.950 54.000 -0.061 0.000 0.866 76 D CB 0.533 41.321 40.800 -0.020 0.000 1.151 76 D HN 0.176 nan 8.370 nan 0.000 0.500 77 E N 2.012 122.106 120.200 -0.176 0.000 2.175 77 E HA 0.295 4.645 4.350 0.000 0.000 0.278 77 E C -1.193 175.295 176.600 -0.186 0.000 0.969 77 E CA -0.636 55.735 56.400 -0.048 0.000 0.796 77 E CB 0.751 30.447 29.700 -0.006 0.000 1.104 77 E HN 0.276 nan 8.360 nan 0.000 0.395 78 Y N 1.560 122.064 120.300 0.340 0.000 2.468 78 Y HA 0.748 5.298 4.550 0.000 0.000 0.342 78 Y C 0.155 176.198 175.900 0.238 0.000 1.021 78 Y CA -0.626 57.639 58.100 0.274 0.000 1.079 78 Y CB 2.333 40.964 38.460 0.284 0.000 1.226 78 Y HN 0.619 nan 8.280 nan 0.000 0.460 79 A N 0.538 123.521 122.820 0.272 0.000 2.588 79 A HA 0.731 5.051 4.320 0.000 0.000 0.290 79 A C -1.832 175.806 177.584 0.089 0.000 1.136 79 A CA -0.747 51.396 52.037 0.177 0.000 0.681 79 A CB 1.218 20.291 19.000 0.123 0.000 1.282 79 A HN 0.841 nan 8.150 nan 0.000 0.421 80 c N 0.378 119.010 118.600 0.054 0.000 2.498 80 c HA 0.853 5.423 4.570 0.000 0.000 0.316 80 c C -0.205 173.871 174.090 -0.023 0.000 1.209 80 c CA -0.499 55.826 56.329 -0.007 0.000 1.518 80 c CB 0.877 43.377 42.510 -0.016 0.000 2.147 80 c HN 0.902 nan 8.230 nan 0.000 0.483 81 R N 4.638 125.098 120.500 -0.068 0.000 2.360 81 R HA 0.712 5.052 4.340 0.000 0.000 0.318 81 R C -1.669 174.558 176.300 -0.123 0.000 0.950 81 R CA -0.299 55.757 56.100 -0.074 0.000 0.837 81 R CB 1.252 31.512 30.300 -0.067 0.000 1.165 81 R HN 0.674 nan 8.270 nan 0.000 0.458 82 V N 4.228 124.082 119.914 -0.101 0.000 2.459 82 V HA 0.354 4.474 4.120 0.000 0.000 0.295 82 V C -0.466 175.571 176.094 -0.095 0.000 1.029 82 V CA -0.910 61.309 62.300 -0.135 0.000 0.874 82 V CB 1.639 33.387 31.823 -0.125 0.000 0.985 82 V HN 0.720 nan 8.190 nan 0.000 0.438 83 N N 2.596 121.231 118.700 -0.107 0.000 2.354 83 N HA 0.492 5.232 4.740 0.000 0.000 0.287 83 N C -1.132 174.382 175.510 0.006 0.000 1.016 83 N CA -0.448 52.572 53.050 -0.049 0.000 0.871 83 N CB 1.264 39.716 38.487 -0.058 0.000 1.299 83 N HN 0.923 nan 8.380 nan 0.000 0.482 84 H N 2.260 121.273 119.070 -0.095 0.000 3.046 84 H HA 0.238 4.794 4.556 0.000 0.000 0.361 84 H C 0.139 175.449 175.328 -0.030 0.000 1.235 84 H CA -0.794 55.205 56.048 -0.082 0.000 1.146 84 H CB 1.567 31.264 29.762 -0.108 0.000 1.859 84 H HN 0.240 nan 8.280 nan 0.000 0.548 85 V N 2.007 121.638 119.914 -0.471 0.000 2.453 85 V HA -0.257 3.863 4.120 0.000 0.000 0.252 85 V C 2.336 178.235 176.094 -0.325 0.000 1.068 85 V CA 2.565 64.647 62.300 -0.364 0.000 1.070 85 V CB -0.884 30.745 31.823 -0.324 0.000 0.664 85 V HN 0.896 nan 8.190 nan 0.000 0.461 86 T N -2.356 111.920 114.554 -0.462 0.000 3.160 86 T HA 0.172 4.522 4.350 0.000 0.000 0.257 86 T C 0.423 175.101 174.700 -0.036 0.000 1.147 86 T CA 0.253 62.267 62.100 -0.144 0.000 1.064 86 T CB -0.452 68.421 68.868 0.010 0.000 0.949 86 T HN 0.305 nan 8.240 nan 0.000 0.526 87 L N 1.146 122.346 121.223 -0.039 0.000 2.309 87 L HA 0.416 4.756 4.340 0.000 0.000 0.282 87 L C 1.204 178.067 176.870 -0.013 0.000 1.036 87 L CA -0.806 54.033 54.840 -0.001 0.000 0.806 87 L CB 1.714 43.784 42.059 0.019 0.000 1.220 87 L HN 0.039 nan 8.230 nan 0.000 0.429 88 S N 1.195 116.893 115.700 -0.003 0.000 2.387 88 S HA -0.084 4.386 4.470 0.000 0.000 0.226 88 S C 0.286 174.882 174.600 -0.006 0.000 1.026 88 S CA 0.820 59.017 58.200 -0.005 0.000 0.972 88 S CB -0.049 63.151 63.200 0.001 0.000 0.814 88 S HN 0.765 nan 8.310 nan 0.000 0.477 89 Q N -0.291 119.508 119.800 -0.003 0.000 2.418 89 Q HA 0.561 4.901 4.340 0.000 0.000 0.282 89 Q C -3.446 172.551 176.000 -0.003 0.000 1.044 89 Q CA -2.325 53.475 55.803 -0.005 0.000 0.813 89 Q CB 0.663 29.400 28.738 -0.002 0.000 1.428 89 Q HN -0.160 nan 8.270 nan 0.000 0.402 90 P HA -0.074 nan 4.420 nan 0.000 0.269 90 P C -1.269 176.027 177.300 -0.006 0.000 1.205 90 P CA 0.066 63.158 63.100 -0.014 0.000 0.780 90 P CB 0.420 32.107 31.700 -0.022 0.000 0.858 91 K N 2.212 122.607 120.400 -0.008 0.000 2.345 91 K HA 0.571 4.891 4.320 0.000 0.000 0.255 91 K C -1.144 175.456 176.600 -0.001 0.000 0.934 91 K CA -0.546 55.743 56.287 0.003 0.000 0.801 91 K CB 0.802 33.310 32.500 0.012 0.000 1.137 91 K HN 0.349 nan 8.250 nan 0.000 0.424 92 I N 4.082 124.659 120.570 0.012 0.000 2.498 92 I HA 0.325 4.495 4.170 0.000 0.000 0.290 92 I C -0.937 175.205 176.117 0.041 0.000 1.032 92 I CA -1.242 60.069 61.300 0.019 0.000 1.073 92 I CB 2.142 40.153 38.000 0.018 0.000 1.251 92 I HN 0.260 nan 8.210 nan 0.000 0.426 93 V N 5.995 125.942 119.914 0.056 0.000 2.487 93 V HA 0.342 4.462 4.120 0.000 0.000 0.298 93 V C 0.011 176.176 176.094 0.118 0.000 1.028 93 V CA -0.956 61.395 62.300 0.086 0.000 0.860 93 V CB 1.920 33.802 31.823 0.098 0.000 0.991 93 V HN 0.628 nan 8.190 nan 0.000 0.427 94 K N 2.921 123.398 120.400 0.129 0.000 2.270 94 K HA 0.180 4.500 4.320 0.000 0.000 0.276 94 K C -0.425 176.334 176.600 0.265 0.000 1.023 94 K CA -0.432 55.958 56.287 0.172 0.000 0.955 94 K CB 1.036 33.609 32.500 0.122 0.000 0.975 94 K HN 0.670 nan 8.250 nan 0.000 0.471 95 W N 3.447 124.815 121.300 0.113 0.000 2.137 95 W HA 0.042 4.702 4.660 0.000 0.000 0.344 95 W C -0.351 176.245 176.519 0.128 0.000 1.286 95 W CA 0.100 57.525 57.345 0.133 0.000 1.240 95 W CB 0.427 29.997 29.460 0.183 0.000 1.141 95 W HN 0.463 nan 8.180 nan 0.000 0.579 96 D N 3.965 124.273 120.400 -0.153 0.000 2.736 96 D HA 0.209 4.850 4.640 0.000 0.000 0.243 96 D C 0.378 176.371 176.300 -0.513 0.000 1.304 96 D CA -0.502 53.300 54.000 -0.330 0.000 0.934 96 D CB 1.206 41.979 40.800 -0.046 0.000 1.382 96 D HN 0.561 nan 8.370 nan 0.000 0.571 97 R N 1.713 121.799 120.500 -0.691 0.000 2.357 97 R HA 0.040 4.380 4.340 0.000 0.000 0.202 97 R C 0.218 176.458 176.300 -0.100 0.000 1.047 97 R CA 0.756 56.602 56.100 -0.423 0.000 1.034 97 R CB 0.429 30.466 30.300 -0.437 0.000 0.875 97 R HN 0.367 nan 8.270 nan 0.000 0.473 98 D N -0.990 119.366 120.400 -0.072 0.000 2.498 98 D HA 0.077 4.717 4.640 0.000 0.000 0.223 98 D C 0.470 176.787 176.300 0.030 0.000 1.125 98 D CA 0.165 54.160 54.000 -0.008 0.000 0.835 98 D CB 0.607 41.392 40.800 -0.025 0.000 1.086 98 D HN 0.120 nan 8.370 nan 0.000 0.510 99 M N 0.000 119.631 119.600 0.052 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.348 55.300 0.080 0.000 0.988 99 M CB 0.000 32.643 32.600 0.071 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411