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_F 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 -0.053 0.000 1.214 2 Q N 1.444 121.247 119.800 0.004 0.000 2.421 2 Q HA 0.661 5.001 4.340 -0.000 0.000 0.280 2 Q C -1.211 174.889 176.000 0.166 0.000 1.085 2 Q CA -0.717 55.150 55.803 0.106 0.000 0.807 2 Q CB 2.875 31.661 28.738 0.079 0.000 1.405 2 Q HN 0.093 nan 8.270 nan 0.000 0.419 3 R N 0.435 121.116 120.500 0.302 0.000 2.515 3 R HA 0.318 4.658 4.340 -0.000 0.000 0.291 3 R C -0.975 175.561 176.300 0.393 0.000 1.046 3 R CA -0.460 55.816 56.100 0.293 0.000 0.914 3 R CB 2.261 32.729 30.300 0.280 0.000 1.191 3 R HN 0.601 nan 8.270 nan 0.000 0.435 4 T N 3.426 118.156 114.554 0.294 0.000 2.918 4 T HA 0.266 4.616 4.350 -0.000 0.000 0.302 4 T C -1.984 172.884 174.700 0.280 0.000 1.045 4 T CA -1.281 61.006 62.100 0.311 0.000 1.114 4 T CB 0.625 69.608 68.868 0.192 0.000 0.965 4 T HN 0.297 nan 8.240 nan 0.000 0.540 5 P HA 0.301 nan 4.420 nan 0.000 0.275 5 P C -1.034 176.347 177.300 0.136 0.000 1.228 5 P CA -0.498 62.715 63.100 0.188 0.000 0.786 5 P CB 0.715 32.355 31.700 -0.101 0.000 0.927 6 K N 2.487 122.977 120.400 0.150 0.000 2.185 6 K HA 0.561 4.881 4.320 -0.000 0.000 0.269 6 K C -0.001 176.664 176.600 0.108 0.000 0.987 6 K CA -0.672 55.687 56.287 0.121 0.000 0.865 6 K CB 1.121 33.697 32.500 0.126 0.000 1.090 6 K HN 0.442 nan 8.250 nan 0.000 0.450 7 I N 1.658 122.294 120.570 0.110 0.000 2.693 7 I HA 0.330 4.500 4.170 -0.000 0.000 0.303 7 I C -0.422 175.808 176.117 0.188 0.000 1.025 7 I CA -0.917 60.457 61.300 0.124 0.000 1.086 7 I CB 1.918 39.967 38.000 0.082 0.000 1.268 7 I HN 0.404 nan 8.210 nan 0.000 0.440 8 Q N 3.442 123.395 119.800 0.255 0.000 2.281 8 Q HA 0.491 4.831 4.340 -0.000 0.000 0.263 8 Q C -1.753 174.446 176.000 0.332 0.000 0.989 8 Q CA -0.554 55.454 55.803 0.341 0.000 0.852 8 Q CB 3.509 32.521 28.738 0.456 0.000 1.337 8 Q HN 0.406 nan 8.270 nan 0.000 0.418 9 V N 3.781 123.874 119.914 0.299 0.000 2.495 9 V HA 0.694 4.814 4.120 -0.000 0.000 0.298 9 V C -1.039 175.214 176.094 0.264 0.000 1.031 9 V CA -0.529 61.845 62.300 0.124 0.000 0.871 9 V CB 0.860 32.766 31.823 0.139 0.000 0.988 9 V HN 0.764 nan 8.190 nan 0.000 0.432 10 Y N 1.412 121.705 120.300 -0.012 0.000 2.779 10 Y HA 0.744 5.294 4.550 -0.000 0.000 0.340 10 Y C -0.393 175.407 175.900 -0.167 0.000 1.252 10 Y CA -1.229 56.902 58.100 0.052 0.000 1.072 10 Y CB 0.989 39.520 38.460 0.118 0.000 1.343 10 Y HN 0.530 nan 8.280 nan 0.000 0.450 11 S N 0.296 116.118 115.700 0.203 0.000 2.565 11 S HA 0.471 4.941 4.470 -0.000 0.000 0.290 11 S C 0.644 175.383 174.600 0.232 0.000 1.150 11 S CA -0.521 57.729 58.200 0.084 0.000 1.058 11 S CB 2.291 65.690 63.200 0.331 0.000 1.032 11 S HN 0.979 nan 8.310 nan 0.000 0.510 12 R N 1.092 121.690 120.500 0.162 0.000 2.080 12 R HA -0.083 4.257 4.340 -0.000 0.000 0.236 12 R C -0.066 176.177 176.300 -0.095 0.000 1.137 12 R CA 1.778 57.905 56.100 0.045 0.000 0.943 12 R CB -0.412 29.939 30.300 0.086 0.000 0.846 12 R HN 0.867 nan 8.270 nan 0.000 0.431 13 H N -1.245 117.941 119.070 0.193 0.000 2.651 13 H HA 0.388 4.944 4.556 -0.000 0.000 0.353 13 H C -2.339 173.105 175.328 0.193 0.000 1.178 13 H CA -2.554 53.591 56.048 0.161 0.000 1.224 13 H CB 0.843 30.691 29.762 0.144 0.000 1.702 13 H HN 0.010 nan 8.280 nan 0.000 0.550 14 P HA 0.018 nan 4.420 nan 0.000 0.260 14 P C -0.775 176.674 177.300 0.248 0.000 1.172 14 P CA 0.212 63.447 63.100 0.225 0.000 0.760 14 P CB 0.211 32.005 31.700 0.156 0.000 0.773 15 A N 3.731 126.728 122.820 0.294 0.000 2.545 15 A HA 0.110 4.430 4.320 -0.000 0.000 0.253 15 A C 0.397 178.081 177.584 0.167 0.000 1.074 15 A CA 0.568 52.792 52.037 0.312 0.000 0.760 15 A CB -0.568 18.658 19.000 0.376 0.000 1.005 15 A HN 0.602 nan 8.150 nan 0.000 0.506 16 E N 3.394 123.670 120.200 0.126 0.000 2.378 16 E HA 0.138 4.488 4.350 -0.000 0.000 0.282 16 E C -0.827 175.785 176.600 0.021 0.000 0.910 16 E CA -0.734 55.703 56.400 0.061 0.000 0.816 16 E CB 0.574 30.307 29.700 0.053 0.000 1.359 16 E HN 0.817 nan 8.360 nan 0.000 0.397 17 N N 2.163 120.870 118.700 0.012 0.000 2.292 17 N HA -0.032 4.708 4.740 -0.000 0.000 0.242 17 N C 1.114 176.607 175.510 -0.028 0.000 1.243 17 N CA 1.845 54.887 53.050 -0.013 0.000 0.851 17 N CB 0.736 39.222 38.487 -0.001 0.000 1.093 17 N HN 0.936 nan 8.380 nan 0.000 0.450 18 G N 0.508 109.279 108.800 -0.047 0.000 2.257 18 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.267 18 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.267 18 G C -0.034 174.835 174.900 -0.053 0.000 0.984 18 G CA 0.615 45.688 45.100 -0.044 0.000 0.626 18 G HN 0.591 nan 8.290 nan 0.000 0.540 19 K N 0.836 121.201 120.400 -0.060 0.000 2.182 19 K HA 0.558 4.878 4.320 -0.000 0.000 0.262 19 K C 0.431 176.979 176.600 -0.087 0.000 0.957 19 K CA -0.091 56.162 56.287 -0.056 0.000 0.842 19 K CB 1.801 34.283 32.500 -0.031 0.000 1.099 19 K HN 0.171 nan 8.250 nan 0.000 0.438 20 S N 2.310 117.962 115.700 -0.081 0.000 2.563 20 S HA 0.033 4.503 4.470 -0.000 0.000 0.284 20 S C -0.082 174.491 174.600 -0.044 0.000 1.331 20 S CA 0.145 58.288 58.200 -0.095 0.000 1.047 20 S CB 0.175 63.324 63.200 -0.084 0.000 0.859 20 S HN 0.710 nan 8.310 nan 0.000 0.514 21 N N 1.122 119.821 118.700 -0.002 0.000 3.517 21 N HA 0.469 5.209 4.740 -0.000 0.000 0.329 21 N C -2.118 173.524 175.510 0.219 0.000 1.569 21 N CA -0.425 52.778 53.050 0.254 0.000 0.852 21 N CB 0.762 39.485 38.487 0.393 0.000 1.955 21 N HN 0.566 nan 8.380 nan 0.000 0.555 22 F N 1.066 121.192 119.950 0.294 0.000 2.574 22 F HA 0.441 4.968 4.527 -0.000 0.000 0.313 22 F C -0.384 175.098 175.800 -0.531 0.000 1.130 22 F CA -0.660 57.315 58.000 -0.042 0.000 0.936 22 F CB 1.638 40.650 39.000 0.019 0.000 1.219 22 F HN 0.219 nan 8.300 nan 0.000 0.445 23 L N 4.310 125.010 121.223 -0.872 0.000 2.276 23 L HA 0.500 4.840 4.340 -0.000 0.000 0.286 23 L C -0.882 175.652 176.870 -0.560 0.000 1.061 23 L CA -0.049 54.089 54.840 -1.170 0.000 0.807 23 L CB 0.650 41.751 42.059 -1.598 0.000 1.177 23 L HN 0.585 nan 8.230 nan 0.000 0.429 24 N N 3.707 122.040 118.700 -0.611 0.000 2.321 24 N HA 0.551 5.291 4.740 -0.000 0.000 0.299 24 N C -1.658 173.549 175.510 -0.506 0.000 1.048 24 N CA -0.666 52.071 53.050 -0.523 0.000 0.836 24 N CB 1.723 39.697 38.487 -0.856 0.000 1.269 24 N HN 0.586 nan 8.380 nan 0.000 0.486 25 c N 3.223 121.719 118.600 -0.173 0.000 2.364 25 c HA 0.483 5.053 4.570 -0.000 0.000 0.324 25 c C -1.448 172.757 174.090 0.191 0.000 1.234 25 c CA -0.610 55.703 56.329 -0.027 0.000 1.417 25 c CB -0.672 41.840 42.510 0.003 0.000 2.101 25 c HN 0.786 nan 8.230 nan 0.000 0.466 26 Y N 5.698 126.056 120.300 0.097 0.000 2.328 26 Y HA 0.678 5.228 4.550 -0.000 0.000 0.333 26 Y C -0.691 175.351 175.900 0.237 0.000 0.958 26 Y CA -0.585 57.644 58.100 0.216 0.000 1.167 26 Y CB 1.368 40.008 38.460 0.300 0.000 1.151 26 Y HN 0.548 nan 8.280 nan 0.000 0.470 27 V N 5.931 125.780 119.914 -0.108 0.000 2.459 27 V HA 0.789 4.909 4.120 -0.000 0.000 0.295 27 V C -0.450 175.638 176.094 -0.009 0.000 1.029 27 V CA -0.303 61.974 62.300 -0.038 0.000 0.874 27 V CB 1.097 32.926 31.823 0.011 0.000 0.985 27 V HN 0.858 nan 8.190 nan 0.000 0.438 28 S N 1.770 117.554 115.700 0.140 0.000 2.688 28 S HA 0.759 5.229 4.470 -0.000 0.000 0.275 28 S C 0.672 175.411 174.600 0.231 0.000 1.175 28 S CA 0.034 58.324 58.200 0.150 0.000 0.818 28 S CB 1.335 64.474 63.200 -0.102 0.000 1.157 28 S HN 2.226 nan 8.310 nan 0.000 0.482 29 G N 0.300 109.159 108.800 0.098 0.000 2.200 29 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.268 29 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.268 29 G C -0.095 174.911 174.900 0.176 0.000 0.986 29 G CA 1.080 46.244 45.100 0.107 0.000 0.677 29 G HN 1.673 nan 8.290 nan 0.000 0.532 30 F N -1.303 118.729 119.950 0.136 0.000 2.399 30 F HA 0.831 5.358 4.527 -0.000 0.000 0.328 30 F C 0.837 176.796 175.800 0.265 0.000 1.084 30 F CA -1.024 57.054 58.000 0.130 0.000 1.053 30 F CB 0.772 39.708 39.000 -0.107 0.000 1.209 30 F HN 0.034 nan 8.300 nan 0.000 0.502 31 H N 1.482 120.800 119.070 0.414 0.000 2.396 31 H HA 0.335 4.891 4.556 -0.000 0.000 0.330 31 H C -2.030 173.571 175.328 0.455 0.000 1.271 31 H CA -0.139 56.156 56.048 0.412 0.000 1.927 31 H CB -0.501 29.447 29.762 0.310 0.000 1.537 31 H HN 0.351 nan 8.280 nan 0.000 0.627 32 P HA -0.111 nan 4.420 nan 0.000 0.247 32 P C 0.761 178.124 177.300 0.105 0.000 1.115 32 P CA 1.000 64.314 63.100 0.357 0.000 0.799 32 P CB 0.064 31.998 31.700 0.390 0.000 0.721 33 S N 1.844 117.274 115.700 -0.450 0.000 2.400 33 S HA -0.269 4.201 4.470 -0.000 0.000 0.234 33 S C 0.811 175.343 174.600 -0.114 0.000 1.049 33 S CA 1.218 59.014 58.200 -0.673 0.000 1.039 33 S CB -0.972 61.647 63.200 -0.969 0.000 0.856 33 S HN 0.460 nan 8.310 nan 0.000 0.465 34 D N 1.018 121.400 120.400 -0.030 0.000 2.472 34 D HA 0.441 5.081 4.640 -0.000 0.000 0.248 34 D C -0.578 175.761 176.300 0.065 0.000 1.174 34 D CA 0.489 54.507 54.000 0.029 0.000 0.883 34 D CB 0.082 40.909 40.800 0.044 0.000 1.149 34 D HN 0.462 nan 8.370 nan 0.000 0.488 35 I N 2.226 122.785 120.570 -0.018 0.000 2.842 35 I HA 0.245 4.415 4.170 -0.000 0.000 0.297 35 I C -1.505 174.543 176.117 -0.116 0.000 1.380 35 I CA -0.746 60.475 61.300 -0.131 0.000 1.018 35 I CB 1.929 39.643 38.000 -0.477 0.000 1.311 35 I HN 0.282 nan 8.210 nan 0.000 0.439 36 E N 5.775 125.885 120.200 -0.150 0.000 2.155 36 E HA 0.593 4.943 4.350 -0.000 0.000 0.264 36 E C -1.900 174.523 176.600 -0.295 0.000 0.886 36 E CA -0.584 55.708 56.400 -0.180 0.000 0.752 36 E CB 1.962 31.590 29.700 -0.121 0.000 1.133 36 E HN 0.383 nan 8.360 nan 0.000 0.414 37 V N 4.853 124.471 119.914 -0.494 0.000 2.531 37 V HA 0.398 4.518 4.120 -0.000 0.000 0.301 37 V C -0.683 175.048 176.094 -0.605 0.000 1.034 37 V CA -0.809 61.080 62.300 -0.684 0.000 0.865 37 V CB 1.995 33.047 31.823 -1.286 0.000 0.995 37 V HN 0.702 nan 8.190 nan 0.000 0.424 38 D N 3.757 123.942 120.400 -0.359 0.000 2.671 38 D HA 0.567 5.207 4.640 -0.000 0.000 0.232 38 D C -0.843 175.363 176.300 -0.157 0.000 1.114 38 D CA -0.346 53.516 54.000 -0.230 0.000 0.858 38 D CB 2.957 43.668 40.800 -0.148 0.000 1.544 38 D HN 0.273 nan 8.370 nan 0.000 0.471 39 L N 1.479 122.639 121.223 -0.106 0.000 2.322 39 L HA 0.541 4.881 4.340 -0.000 0.000 0.279 39 L C -0.457 176.415 176.870 0.004 0.000 1.036 39 L CA -0.752 54.057 54.840 -0.051 0.000 0.807 39 L CB 1.200 43.222 42.059 -0.060 0.000 1.226 39 L HN 0.134 nan 8.230 nan 0.000 0.433 40 L N 3.501 124.758 121.223 0.057 0.000 2.381 40 L HA 0.478 4.818 4.340 -0.000 0.000 0.274 40 L C -0.434 176.506 176.870 0.117 0.000 0.988 40 L CA -0.562 54.318 54.840 0.066 0.000 0.824 40 L CB 2.092 44.169 42.059 0.030 0.000 1.263 40 L HN 0.492 nan 8.230 nan 0.000 0.410 41 K N 3.877 124.313 120.400 0.061 0.000 2.334 41 K HA 0.281 4.601 4.320 -0.000 0.000 0.265 41 K C -0.174 176.337 176.600 -0.149 0.000 1.039 41 K CA -0.320 55.889 56.287 -0.129 0.000 0.920 41 K CB 0.476 32.983 32.500 0.011 0.000 1.160 41 K HN 0.668 nan 8.250 nan 0.000 0.451 42 N N 3.062 121.646 118.700 -0.195 0.000 2.778 42 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 42 N C 0.525 176.003 175.510 -0.053 0.000 1.069 42 N CA 1.588 54.571 53.050 -0.112 0.000 0.831 42 N CB -1.338 37.087 38.487 -0.103 0.000 1.142 42 N HN 1.032 nan 8.380 nan 0.000 0.573 43 G N -1.100 107.679 108.800 -0.035 0.000 2.184 43 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.206 43 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.206 43 G C -0.410 174.483 174.900 -0.012 0.000 0.995 43 G CA 0.188 45.279 45.100 -0.015 0.000 0.651 43 G HN 0.465 nan 8.290 nan 0.000 0.511 44 E N 0.545 120.739 120.200 -0.011 0.000 2.151 44 E HA 0.391 4.741 4.350 -0.000 0.000 0.275 44 E C 0.449 177.050 176.600 0.001 0.000 0.936 44 E CA -0.923 55.474 56.400 -0.006 0.000 0.777 44 E CB 1.346 31.042 29.700 -0.006 0.000 1.108 44 E HN 0.277 nan 8.360 nan 0.000 0.401 45 R N 3.917 124.411 120.500 -0.010 0.000 2.549 45 R HA -0.043 4.297 4.340 -0.000 0.000 0.336 45 R C -0.113 176.183 176.300 -0.006 0.000 0.891 45 R CA 0.150 56.239 56.100 -0.018 0.000 1.102 45 R CB -0.114 30.168 30.300 -0.030 0.000 0.899 45 R HN 0.499 nan 8.270 nan 0.000 0.407 46 I N 5.002 125.573 120.570 0.003 0.000 2.648 46 I HA -0.106 4.064 4.170 -0.000 0.000 0.284 46 I C 1.512 177.626 176.117 -0.005 0.000 1.153 46 I CA 0.034 61.344 61.300 0.016 0.000 1.426 46 I CB 0.916 38.936 38.000 0.034 0.000 1.381 46 I HN 0.723 nan 8.210 nan 0.000 0.571 47 E N 4.710 124.911 120.200 0.002 0.000 1.964 47 E HA -0.213 4.137 4.350 -0.000 0.000 0.209 47 E C 0.817 177.407 176.600 -0.017 0.000 0.988 47 E CA 1.092 57.488 56.400 -0.006 0.000 0.875 47 E CB -0.089 29.613 29.700 0.002 0.000 0.813 47 E HN 0.460 nan 8.360 nan 0.000 0.533 48 K N 1.777 122.168 120.400 -0.015 0.000 2.294 48 K HA 0.140 4.460 4.320 -0.000 0.000 0.288 48 K C -1.542 175.027 176.600 -0.052 0.000 1.072 48 K CA -0.035 56.235 56.287 -0.027 0.000 0.960 48 K CB 0.189 32.679 32.500 -0.016 0.000 1.043 48 K HN -0.039 nan 8.250 nan 0.000 0.455 49 V N 4.806 124.678 119.914 -0.069 0.000 2.525 49 V HA 0.266 4.386 4.120 -0.000 0.000 0.299 49 V C -0.656 175.356 176.094 -0.137 0.000 1.034 49 V CA -0.873 61.364 62.300 -0.106 0.000 0.863 49 V CB 1.769 33.556 31.823 -0.061 0.000 0.999 49 V HN 0.795 nan 8.190 nan 0.000 0.423 50 E N 3.781 123.783 120.200 -0.330 0.000 2.249 50 E HA 0.703 5.053 4.350 -0.000 0.000 0.263 50 E C -1.268 175.106 176.600 -0.376 0.000 0.950 50 E CA -0.837 55.372 56.400 -0.318 0.000 0.827 50 E CB 2.240 31.696 29.700 -0.407 0.000 1.220 50 E HN 0.883 nan 8.360 nan 0.000 0.411 51 H N -1.740 117.127 119.070 -0.339 0.000 2.946 51 H HA 0.426 4.982 4.556 -0.000 0.000 0.365 51 H C -0.628 174.663 175.328 -0.061 0.000 1.197 51 H CA -1.296 54.542 56.048 -0.350 0.000 1.131 51 H CB 0.436 29.544 29.762 -1.090 0.000 1.849 51 H HN 0.496 nan 8.280 nan 0.000 0.555 52 S N 0.311 115.957 115.700 -0.090 0.000 2.634 52 S HA 0.144 4.614 4.470 -0.000 0.000 0.261 52 S C -0.181 174.216 174.600 -0.339 0.000 1.271 52 S CA -0.734 57.387 58.200 -0.132 0.000 0.985 52 S CB 0.430 63.616 63.200 -0.023 0.000 0.968 52 S HN 0.602 nan 8.310 nan 0.000 0.568 53 D N 0.856 121.119 120.400 -0.229 0.000 2.304 53 D HA 0.245 4.884 4.640 -0.000 0.000 0.250 53 D C 0.189 176.377 176.300 -0.187 0.000 1.107 53 D CA -0.400 53.466 54.000 -0.225 0.000 0.885 53 D CB 0.801 41.513 40.800 -0.147 0.000 1.192 53 D HN 0.449 nan 8.370 nan 0.000 0.436 54 L N 2.130 123.268 121.223 -0.143 0.000 2.573 54 L HA 0.062 4.402 4.340 -0.000 0.000 0.290 54 L C 0.119 176.908 176.870 -0.136 0.000 1.247 54 L CA 1.090 55.879 54.840 -0.085 0.000 0.876 54 L CB 0.326 42.389 42.059 0.006 0.000 1.123 54 L HN 0.359 nan 8.230 nan 0.000 0.505 55 S N 3.092 118.633 115.700 -0.266 0.000 2.611 55 S HA 0.783 5.253 4.470 -0.000 0.000 0.268 55 S C -1.324 172.963 174.600 -0.521 0.000 1.156 55 S CA -0.465 57.451 58.200 -0.474 0.000 0.817 55 S CB 0.669 63.467 63.200 -0.672 0.000 1.122 55 S HN 0.693 nan 8.310 nan 0.000 0.466 56 F N 0.300 120.076 119.950 -0.290 0.000 2.599 56 F HA 0.880 5.407 4.527 -0.000 0.000 0.311 56 F C -0.018 175.820 175.800 0.064 0.000 1.076 56 F CA -0.839 57.030 58.000 -0.219 0.000 0.937 56 F CB 0.935 39.598 39.000 -0.561 0.000 1.282 56 F HN 0.421 nan 8.300 nan 0.000 0.460 57 S N 1.299 117.178 115.700 0.298 0.000 2.652 57 S HA 0.281 4.751 4.470 -0.000 0.000 0.267 57 S C 1.021 175.610 174.600 -0.019 0.000 1.201 57 S CA -0.822 57.437 58.200 0.098 0.000 0.996 57 S CB 0.816 64.022 63.200 0.011 0.000 1.054 57 S HN 0.735 nan 8.310 nan 0.000 0.561 58 K N 1.344 121.665 120.400 -0.131 0.000 2.044 58 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 58 K C 1.282 177.628 176.600 -0.424 0.000 1.049 58 K CA 1.722 57.846 56.287 -0.271 0.000 0.927 58 K CB -0.418 31.971 32.500 -0.184 0.000 0.713 58 K HN 0.698 nan 8.250 nan 0.000 0.443 59 D N -0.929 119.335 120.400 -0.227 0.000 2.352 59 D HA -0.165 4.475 4.640 -0.000 0.000 0.232 59 D C -0.116 176.164 176.300 -0.032 0.000 1.055 59 D CA 0.178 54.090 54.000 -0.147 0.000 0.891 59 D CB -0.454 40.336 40.800 -0.017 0.000 0.897 59 D HN 0.506 nan 8.370 nan 0.000 0.529 60 W N 0.090 121.352 121.300 -0.063 0.000 1.619 60 W HA -0.286 4.374 4.660 -0.000 0.000 0.250 60 W C 0.513 176.816 176.519 -0.361 0.000 1.014 60 W CA 0.425 57.610 57.345 -0.268 0.000 0.427 60 W CB -2.299 27.017 29.460 -0.240 0.000 2.027 60 W HN 0.192 nan 8.180 nan 0.000 1.216 61 S N 0.629 116.330 115.700 0.002 0.000 2.592 61 S HA 0.620 5.090 4.470 -0.000 0.000 0.271 61 S C -0.050 174.371 174.600 -0.298 0.000 1.326 61 S CA -0.567 57.582 58.200 -0.086 0.000 1.024 61 S CB 0.956 64.178 63.200 0.036 0.000 0.921 61 S HN 0.073 nan 8.310 nan 0.000 0.527 62 F N 0.548 120.246 119.950 -0.419 0.000 2.364 62 F HA 0.662 5.189 4.527 -0.000 0.000 0.316 62 F C 0.047 175.560 175.800 -0.478 0.000 1.133 62 F CA -0.661 57.024 58.000 -0.525 0.000 1.051 62 F CB 0.684 39.196 39.000 -0.813 0.000 1.342 62 F HN 0.808 nan 8.300 nan 0.000 0.507 63 Y N -1.141 119.098 120.300 -0.101 0.000 2.457 63 Y HA 0.692 5.242 4.550 -0.000 0.000 0.322 63 Y C -2.310 173.668 175.900 0.130 0.000 1.218 63 Y CA -1.738 56.367 58.100 0.009 0.000 1.116 63 Y CB 0.372 38.785 38.460 -0.078 0.000 1.335 63 Y HN 0.478 nan 8.280 nan 0.000 0.452 64 L N 3.893 125.278 121.223 0.270 0.000 2.359 64 L HA 0.697 5.037 4.340 -0.000 0.000 0.256 64 L C -1.604 175.427 176.870 0.269 0.000 1.026 64 L CA -1.364 53.591 54.840 0.192 0.000 0.828 64 L CB 2.563 44.729 42.059 0.178 0.000 1.406 64 L HN 0.744 nan 8.230 nan 0.000 0.413 65 L N 1.226 122.583 121.223 0.223 0.000 2.372 65 L HA 0.503 4.843 4.340 -0.000 0.000 0.273 65 L C -1.497 175.510 176.870 0.228 0.000 0.989 65 L CA 0.051 55.098 54.840 0.346 0.000 0.841 65 L CB 0.990 43.245 42.059 0.327 0.000 1.225 65 L HN 0.252 nan 8.230 nan 0.000 0.414 66 Y N 5.358 125.813 120.300 0.259 0.000 2.323 66 Y HA 0.599 5.148 4.550 -0.000 0.000 0.331 66 Y C -0.383 175.625 175.900 0.179 0.000 1.092 66 Y CA 0.119 58.325 58.100 0.177 0.000 1.150 66 Y CB 1.221 39.698 38.460 0.028 0.000 1.200 66 Y HN 0.619 nan 8.280 nan 0.000 0.472 67 Y N -0.850 119.509 120.300 0.098 0.000 2.655 67 Y HA 0.801 5.351 4.550 -0.000 0.000 0.336 67 Y C -0.968 174.958 175.900 0.043 0.000 1.154 67 Y CA -1.537 56.568 58.100 0.008 0.000 1.055 67 Y CB 1.714 40.171 38.460 -0.005 0.000 1.295 67 Y HN 0.501 nan 8.280 nan 0.000 0.465 68 T N 0.300 114.912 114.554 0.098 0.000 2.942 68 T HA 0.265 4.615 4.350 -0.000 0.000 0.327 68 T C -1.873 172.821 174.700 -0.011 0.000 1.360 68 T CA -0.656 61.446 62.100 0.004 0.000 1.055 68 T CB 1.558 70.361 68.868 -0.108 0.000 1.261 68 T HN 0.944 nan 8.240 nan 0.000 0.485 69 E N 3.380 123.502 120.200 -0.129 0.000 2.290 69 E HA 0.521 4.871 4.350 -0.000 0.000 0.277 69 E C -0.723 175.768 176.600 -0.182 0.000 1.035 69 E CA -0.539 55.526 56.400 -0.558 0.000 0.873 69 E CB 0.320 29.690 29.700 -0.550 0.000 1.029 69 E HN 0.432 nan 8.360 nan 0.000 0.419 70 F N 1.078 120.773 119.950 -0.425 0.000 2.715 70 F HA 0.603 5.130 4.527 -0.000 0.000 0.318 70 F C -1.444 174.229 175.800 -0.212 0.000 1.141 70 F CA -1.545 56.285 58.000 -0.284 0.000 0.950 70 F CB 1.050 39.825 39.000 -0.375 0.000 1.374 70 F HN 0.217 nan 8.300 nan 0.000 0.477 71 T N 1.077 115.358 114.554 -0.455 0.000 3.038 71 T HA 0.519 4.869 4.350 -0.000 0.000 0.344 71 T C -2.913 171.484 174.700 -0.505 0.000 1.054 71 T CA -1.330 60.477 62.100 -0.489 0.000 1.092 71 T CB 0.925 69.674 68.868 -0.198 0.000 1.031 71 T HN 0.680 nan 8.240 nan 0.000 0.482 72 P HA 0.356 nan 4.420 nan 0.000 0.271 72 P C -0.204 177.076 177.300 -0.034 0.000 1.233 72 P CA 0.065 63.013 63.100 -0.252 0.000 0.789 72 P CB 0.874 32.495 31.700 -0.132 0.000 0.951 73 T N -3.157 111.449 114.554 0.087 0.000 2.883 73 T HA 0.234 4.584 4.350 -0.000 0.000 0.301 73 T C 0.857 175.592 174.700 0.059 0.000 1.158 73 T CA -0.740 61.390 62.100 0.049 0.000 1.007 73 T CB 1.378 70.271 68.868 0.041 0.000 1.186 73 T HN 0.240 nan 8.240 nan 0.000 0.499 74 E N 0.546 120.761 120.200 0.026 0.000 2.333 74 E HA -0.109 4.241 4.350 -0.000 0.000 0.200 74 E C 1.242 177.849 176.600 0.011 0.000 1.010 74 E CA 1.190 57.597 56.400 0.011 0.000 0.841 74 E CB 0.064 29.765 29.700 0.001 0.000 0.757 74 E HN 0.663 nan 8.360 nan 0.000 0.508 75 K N -0.050 120.362 120.400 0.019 0.000 2.266 75 K HA 0.050 4.370 4.320 -0.000 0.000 0.209 75 K C 0.383 176.985 176.600 0.004 0.000 1.065 75 K CA -0.255 56.036 56.287 0.007 0.000 0.946 75 K CB 0.230 32.730 32.500 -0.001 0.000 1.069 75 K HN -0.058 nan 8.250 nan 0.000 0.472 76 D N 3.189 123.595 120.400 0.009 0.000 2.581 76 D HA -0.088 4.552 4.640 -0.000 0.000 0.238 76 D C -0.391 175.861 176.300 -0.079 0.000 1.145 76 D CA 0.989 54.948 54.000 -0.068 0.000 0.866 76 D CB 0.541 41.322 40.800 -0.032 0.000 1.151 76 D HN 0.174 nan 8.370 nan 0.000 0.500 77 E N 2.041 122.133 120.200 -0.180 0.000 2.175 77 E HA 0.288 4.638 4.350 -0.000 0.000 0.278 77 E C -1.191 175.299 176.600 -0.183 0.000 0.969 77 E CA -0.639 55.729 56.400 -0.052 0.000 0.796 77 E CB 0.747 30.442 29.700 -0.008 0.000 1.104 77 E HN 0.274 nan 8.360 nan 0.000 0.395 78 Y N 1.590 122.096 120.300 0.343 0.000 2.468 78 Y HA 0.745 5.295 4.550 -0.000 0.000 0.342 78 Y C 0.170 176.218 175.900 0.247 0.000 1.021 78 Y CA -0.612 57.659 58.100 0.284 0.000 1.079 78 Y CB 2.321 40.968 38.460 0.311 0.000 1.226 78 Y HN 0.616 nan 8.280 nan 0.000 0.460 79 A N 0.564 123.552 122.820 0.280 0.000 2.588 79 A HA 0.731 5.051 4.320 -0.000 0.000 0.290 79 A C -1.828 175.811 177.584 0.092 0.000 1.136 79 A CA -0.746 51.400 52.037 0.181 0.000 0.681 79 A CB 1.219 20.294 19.000 0.125 0.000 1.282 79 A HN 0.835 nan 8.150 nan 0.000 0.421 80 c N 0.380 119.013 118.600 0.055 0.000 2.498 80 c HA 0.847 5.417 4.570 -0.000 0.000 0.316 80 c C -0.189 173.887 174.090 -0.024 0.000 1.209 80 c CA -0.497 55.827 56.329 -0.007 0.000 1.518 80 c CB 0.836 43.335 42.510 -0.018 0.000 2.147 80 c HN 0.894 nan 8.230 nan 0.000 0.483 81 R N 4.648 125.107 120.500 -0.069 0.000 2.360 81 R HA 0.713 5.053 4.340 -0.000 0.000 0.318 81 R C -1.639 174.586 176.300 -0.125 0.000 0.950 81 R CA -0.297 55.758 56.100 -0.075 0.000 0.837 81 R CB 1.237 31.497 30.300 -0.067 0.000 1.165 81 R HN 0.673 nan 8.270 nan 0.000 0.458 82 V N 4.230 124.083 119.914 -0.103 0.000 2.459 82 V HA 0.352 4.472 4.120 -0.000 0.000 0.295 82 V C -0.464 175.572 176.094 -0.097 0.000 1.029 82 V CA -0.913 61.304 62.300 -0.138 0.000 0.874 82 V CB 1.650 33.395 31.823 -0.129 0.000 0.985 82 V HN 0.720 nan 8.190 nan 0.000 0.438 83 N N 2.593 121.228 118.700 -0.109 0.000 2.354 83 N HA 0.496 5.236 4.740 -0.000 0.000 0.287 83 N C -1.126 174.389 175.510 0.008 0.000 1.016 83 N CA -0.447 52.574 53.050 -0.049 0.000 0.871 83 N CB 1.260 39.712 38.487 -0.058 0.000 1.299 83 N HN 0.926 nan 8.380 nan 0.000 0.482 84 H N 2.233 121.249 119.070 -0.091 0.000 3.046 84 H HA 0.234 4.790 4.556 -0.000 0.000 0.361 84 H C 0.116 175.429 175.328 -0.025 0.000 1.235 84 H CA -0.794 55.208 56.048 -0.076 0.000 1.146 84 H CB 1.539 31.242 29.762 -0.099 0.000 1.859 84 H HN 0.239 nan 8.280 nan 0.000 0.548 85 V N 1.993 121.641 119.914 -0.443 0.000 2.453 85 V HA -0.255 3.865 4.120 -0.000 0.000 0.252 85 V C 2.334 178.238 176.094 -0.317 0.000 1.068 85 V CA 2.566 64.656 62.300 -0.350 0.000 1.070 85 V CB -0.876 30.760 31.823 -0.311 0.000 0.664 85 V HN 0.896 nan 8.190 nan 0.000 0.461 86 T N -2.348 111.930 114.554 -0.460 0.000 3.160 86 T HA 0.176 4.526 4.350 -0.000 0.000 0.257 86 T C 0.410 175.089 174.700 -0.035 0.000 1.147 86 T CA 0.248 62.261 62.100 -0.145 0.000 1.064 86 T CB -0.461 68.409 68.868 0.003 0.000 0.949 86 T HN 0.303 nan 8.240 nan 0.000 0.526 87 L N 1.124 122.324 121.223 -0.037 0.000 2.309 87 L HA 0.418 4.758 4.340 -0.000 0.000 0.282 87 L C 1.197 178.060 176.870 -0.011 0.000 1.036 87 L CA -0.812 54.029 54.840 0.001 0.000 0.806 87 L CB 1.734 43.805 42.059 0.021 0.000 1.220 87 L HN 0.038 nan 8.230 nan 0.000 0.429 88 S N 1.208 116.907 115.700 -0.002 0.000 2.387 88 S HA -0.086 4.384 4.470 -0.000 0.000 0.226 88 S C 0.282 174.879 174.600 -0.005 0.000 1.026 88 S CA 0.825 59.022 58.200 -0.004 0.000 0.972 88 S CB -0.054 63.147 63.200 0.002 0.000 0.814 88 S HN 0.764 nan 8.310 nan 0.000 0.477 89 Q N -0.267 119.532 119.800 -0.002 0.000 2.435 89 Q HA 0.559 4.899 4.340 -0.000 0.000 0.282 89 Q C -3.446 172.553 176.000 -0.003 0.000 1.020 89 Q CA -2.317 53.484 55.803 -0.004 0.000 0.820 89 Q CB 0.668 29.405 28.738 -0.001 0.000 1.436 89 Q HN -0.159 nan 8.270 nan 0.000 0.395 90 P HA -0.085 nan 4.420 nan 0.000 0.269 90 P C -1.256 176.040 177.300 -0.005 0.000 1.200 90 P CA 0.076 63.168 63.100 -0.013 0.000 0.779 90 P CB 0.421 32.108 31.700 -0.021 0.000 0.841 91 K N 2.162 122.557 120.400 -0.008 0.000 2.324 91 K HA 0.579 4.899 4.320 -0.000 0.000 0.253 91 K C -1.117 175.482 176.600 -0.001 0.000 0.932 91 K CA -0.561 55.728 56.287 0.003 0.000 0.799 91 K CB 0.792 33.300 32.500 0.012 0.000 1.154 91 K HN 0.349 nan 8.250 nan 0.000 0.425 92 I N 4.004 124.581 120.570 0.012 0.000 2.498 92 I HA 0.322 4.492 4.170 -0.000 0.000 0.290 92 I C -0.957 175.185 176.117 0.041 0.000 1.032 92 I CA -1.241 60.070 61.300 0.019 0.000 1.073 92 I CB 2.154 40.165 38.000 0.018 0.000 1.251 92 I HN 0.257 nan 8.210 nan 0.000 0.426 93 V N 5.956 125.904 119.914 0.056 0.000 2.487 93 V HA 0.341 4.461 4.120 -0.000 0.000 0.298 93 V C 0.013 176.179 176.094 0.119 0.000 1.028 93 V CA -0.955 61.397 62.300 0.086 0.000 0.860 93 V CB 1.902 33.784 31.823 0.098 0.000 0.991 93 V HN 0.628 nan 8.190 nan 0.000 0.427 94 K N 2.953 123.431 120.400 0.129 0.000 2.270 94 K HA 0.176 4.496 4.320 -0.000 0.000 0.276 94 K C -0.406 176.354 176.600 0.265 0.000 1.023 94 K CA -0.423 55.968 56.287 0.173 0.000 0.955 94 K CB 1.034 33.607 32.500 0.121 0.000 0.975 94 K HN 0.671 nan 8.250 nan 0.000 0.471 95 W N 3.420 124.789 121.300 0.114 0.000 2.137 95 W HA 0.047 4.707 4.660 -0.000 0.000 0.344 95 W C -0.357 176.240 176.519 0.130 0.000 1.286 95 W CA 0.107 57.533 57.345 0.135 0.000 1.240 95 W CB 0.437 30.009 29.460 0.187 0.000 1.141 95 W HN 0.467 nan 8.180 nan 0.000 0.579 96 D N 3.803 124.105 120.400 -0.163 0.000 2.763 96 D HA 0.202 4.842 4.640 -0.000 0.000 0.235 96 D C 0.363 176.361 176.300 -0.503 0.000 1.334 96 D CA -0.499 53.303 54.000 -0.331 0.000 0.950 96 D CB 1.189 41.964 40.800 -0.043 0.000 1.433 96 D HN 0.564 nan 8.370 nan 0.000 0.580 97 R N 1.695 121.779 120.500 -0.694 0.000 2.357 97 R HA 0.036 4.376 4.340 -0.000 0.000 0.202 97 R C 0.225 176.472 176.300 -0.087 0.000 1.047 97 R CA 0.772 56.628 56.100 -0.406 0.000 1.034 97 R CB 0.416 30.459 30.300 -0.428 0.000 0.875 97 R HN 0.363 nan 8.270 nan 0.000 0.473 98 D N -1.008 119.354 120.400 -0.063 0.000 2.498 98 D HA 0.080 4.720 4.640 -0.000 0.000 0.223 98 D C 0.466 176.787 176.300 0.034 0.000 1.125 98 D CA 0.168 54.166 54.000 -0.003 0.000 0.835 98 D CB 0.605 41.392 40.800 -0.022 0.000 1.086 98 D HN 0.119 nan 8.370 nan 0.000 0.510 99 M N 0.000 119.634 119.600 0.057 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.350 55.300 0.084 0.000 0.988 99 M CB 0.000 32.645 32.600 0.074 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411