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 1ic0_1_D DATA FIRST_RESID 2 DATA SEQUENCE HNFNVVINAY DTTIPELNVE GVTVKNIRAF NVLNEPETLV VKKGDAVKVV DATA SEQUENCE VENKSPISEG FSIDAFGVQE VIKAGETKTI SFTADKAGAF TIWCQLHPKN DATA SEQUENCE IHLPGTLNVV E 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.235 175.328 -0.155 0.000 0.993 2 H CA 0.000 55.982 56.048 -0.109 0.000 1.023 2 H CB 0.000 29.695 29.762 -0.112 0.000 1.292 3 N N 2.248 120.798 118.700 -0.249 0.000 3.496 3 N HA 0.270 5.010 4.740 -0.000 0.000 0.331 3 N C -1.726 173.579 175.510 -0.343 0.000 1.532 3 N CA -0.666 52.245 53.050 -0.231 0.000 0.863 3 N CB 0.994 39.416 38.487 -0.108 0.000 1.927 3 N HN 0.083 nan 8.380 nan 0.000 0.529 4 F N 0.156 120.084 119.950 -0.037 0.000 2.399 4 F HA 0.515 5.042 4.527 -0.000 0.000 0.334 4 F C 0.187 175.965 175.800 -0.037 0.000 1.097 4 F CA -0.423 57.565 58.000 -0.020 0.000 1.076 4 F CB 1.029 40.048 39.000 0.031 0.000 1.162 4 F HN 0.239 nan 8.300 nan 0.000 0.495 5 N N 1.956 120.771 118.700 0.191 0.000 2.443 5 N HA 0.460 5.200 4.740 -0.000 0.000 0.269 5 N C -1.532 174.038 175.510 0.100 0.000 0.985 5 N CA -0.228 52.875 53.050 0.088 0.000 0.921 5 N CB 2.357 40.864 38.487 0.035 0.000 1.195 5 N HN 0.211 nan 8.380 nan 0.000 0.492 6 V N 2.416 122.371 119.914 0.069 0.000 2.540 6 V HA 0.429 4.549 4.120 -0.000 0.000 0.302 6 V C -0.072 176.061 176.094 0.065 0.000 1.035 6 V CA -0.765 61.586 62.300 0.086 0.000 0.873 6 V CB 2.239 34.135 31.823 0.122 0.000 0.992 6 V HN 0.261 nan 8.190 nan 0.000 0.428 7 V N 5.637 125.598 119.914 0.078 0.000 2.417 7 V HA 0.491 4.610 4.120 -0.000 0.000 0.291 7 V C -0.262 175.882 176.094 0.083 0.000 1.024 7 V CA -0.614 61.723 62.300 0.062 0.000 0.861 7 V CB 1.831 33.684 31.823 0.050 0.000 0.985 7 V HN 0.575 nan 8.190 nan 0.000 0.436 8 I N 4.954 125.567 120.570 0.071 0.000 2.304 8 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 8 I C -0.013 176.097 176.117 -0.011 0.000 1.018 8 I CA -0.116 61.224 61.300 0.067 0.000 1.260 8 I CB 0.972 39.035 38.000 0.104 0.000 1.390 8 I HN 0.601 nan 8.210 nan 0.000 0.475 9 N N 4.368 123.042 118.700 -0.042 0.000 2.272 9 N HA 0.683 5.423 4.740 -0.000 0.000 0.305 9 N C -0.732 174.579 175.510 -0.331 0.000 1.103 9 N CA -0.463 52.474 53.050 -0.188 0.000 0.791 9 N CB 2.874 41.255 38.487 -0.177 0.000 1.356 9 N HN 0.646 nan 8.380 nan 0.000 0.486 10 A N 1.527 124.056 122.820 -0.486 0.000 2.324 10 A HA 0.732 5.051 4.320 -0.000 0.000 0.330 10 A C -1.569 175.597 177.584 -0.696 0.000 1.165 10 A CA -0.399 51.373 52.037 -0.442 0.000 0.813 10 A CB 0.513 19.387 19.000 -0.211 0.000 1.197 10 A HN 0.621 nan 8.150 nan 0.000 0.484 11 Y N 0.612 120.807 120.300 -0.176 0.000 2.373 11 Y HA 0.430 4.980 4.550 -0.000 0.000 0.336 11 Y C -0.445 175.471 175.900 0.026 0.000 0.979 11 Y CA -0.789 57.270 58.100 -0.067 0.000 1.080 11 Y CB 2.284 40.694 38.460 -0.083 0.000 1.190 11 Y HN 0.645 nan 8.280 nan 0.000 0.446 12 D N 2.678 123.230 120.400 0.253 0.000 2.461 12 D HA 0.285 4.925 4.640 -0.000 0.000 0.240 12 D C -1.140 175.273 176.300 0.190 0.000 1.094 12 D CA -0.206 53.984 54.000 0.318 0.000 0.868 12 D CB 1.105 42.052 40.800 0.245 0.000 1.062 12 D HN 0.511 nan 8.370 nan 0.000 0.530 13 T N 2.779 117.435 114.554 0.170 0.000 2.786 13 T HA 0.460 4.810 4.350 -0.000 0.000 0.283 13 T C -0.291 174.457 174.700 0.081 0.000 0.992 13 T CA -0.426 61.740 62.100 0.110 0.000 0.954 13 T CB 1.440 70.361 68.868 0.088 0.000 0.934 13 T HN 0.139 nan 8.240 nan 0.000 0.440 14 T N 4.162 118.752 114.554 0.060 0.000 2.906 14 T HA 0.502 4.852 4.350 -0.000 0.000 0.302 14 T C -0.305 174.414 174.700 0.032 0.000 1.002 14 T CA -0.460 61.666 62.100 0.043 0.000 0.988 14 T CB 0.327 69.217 68.868 0.035 0.000 0.972 14 T HN 0.489 nan 8.240 nan 0.000 0.447 15 I N 5.343 125.929 120.570 0.026 0.000 2.537 15 I HA 0.255 4.425 4.170 -0.000 0.000 0.276 15 I C -1.934 174.192 176.117 0.016 0.000 1.063 15 I CA -2.441 58.870 61.300 0.020 0.000 1.144 15 I CB 2.246 40.257 38.000 0.018 0.000 1.252 15 I HN 0.316 nan 8.210 nan 0.000 0.480 16 P HA -0.145 nan 4.420 nan 0.000 0.216 16 P C 0.033 177.339 177.300 0.009 0.000 1.153 16 P CA 1.352 64.459 63.100 0.011 0.000 0.858 16 P CB 0.328 32.034 31.700 0.009 0.000 0.789 17 E N -1.764 118.442 120.200 0.009 0.000 2.451 17 E HA 0.468 4.818 4.350 -0.000 0.000 0.295 17 E C -2.233 174.371 176.600 0.007 0.000 0.966 17 E CA -0.703 55.701 56.400 0.007 0.000 0.808 17 E CB 0.813 30.516 29.700 0.006 0.000 1.242 17 E HN -0.196 nan 8.360 nan 0.000 0.412 18 L N 3.848 125.075 121.223 0.006 0.000 2.513 18 L HA 0.500 4.840 4.340 -0.000 0.000 0.261 18 L C -1.971 174.902 176.870 0.005 0.000 0.945 18 L CA -0.484 54.360 54.840 0.006 0.000 0.848 18 L CB 2.000 44.064 42.059 0.007 0.000 1.334 18 L HN 0.589 nan 8.230 nan 0.000 0.407 19 N N 4.103 122.805 118.700 0.004 0.000 2.457 19 N HA 0.424 5.164 4.740 -0.000 0.000 0.250 19 N C -1.693 173.819 175.510 0.003 0.000 0.982 19 N CA -0.149 52.903 53.050 0.003 0.000 0.941 19 N CB 1.454 39.942 38.487 0.003 0.000 1.120 19 N HN 0.454 nan 8.380 nan 0.000 0.505 20 V N 4.104 124.019 119.914 0.003 0.000 2.334 20 V HA 0.212 4.332 4.120 -0.000 0.000 0.281 20 V C 0.328 176.423 176.094 0.002 0.000 1.016 20 V CA -0.572 61.729 62.300 0.002 0.000 0.832 20 V CB 0.681 32.506 31.823 0.002 0.000 0.999 20 V HN 0.777 nan 8.190 nan 0.000 0.439 21 E N 3.825 124.026 120.200 0.002 0.000 2.360 21 E HA -0.282 4.068 4.350 -0.000 0.000 0.238 21 E C 1.240 177.841 176.600 0.001 0.000 1.186 21 E CA 0.584 56.985 56.400 0.002 0.000 0.719 21 E CB -1.276 28.425 29.700 0.001 0.000 1.236 21 E HN 1.442 nan 8.360 nan 0.000 0.386 22 G N -1.744 107.057 108.800 0.002 0.000 2.176 22 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.253 22 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.253 22 G C 0.293 175.194 174.900 0.001 0.000 0.979 22 G CA 0.135 45.236 45.100 0.001 0.000 0.641 22 G HN 0.415 nan 8.290 nan 0.000 0.530 23 V N 1.687 121.602 119.914 0.001 0.000 2.398 23 V HA 0.617 4.737 4.120 -0.000 0.000 0.286 23 V C 0.518 176.613 176.094 0.001 0.000 1.026 23 V CA -0.211 62.089 62.300 0.001 0.000 0.868 23 V CB 1.656 33.479 31.823 0.000 0.000 0.982 23 V HN 0.247 nan 8.190 nan 0.000 0.443 24 T N 5.037 119.592 114.554 0.002 0.000 2.806 24 T HA 0.545 4.895 4.350 -0.000 0.000 0.290 24 T C -0.161 174.541 174.700 0.002 0.000 0.966 24 T CA -0.268 61.833 62.100 0.002 0.000 1.060 24 T CB 1.237 70.106 68.868 0.002 0.000 0.927 24 T HN 0.760 nan 8.240 nan 0.000 0.485 25 V N 1.570 121.486 119.914 0.003 0.000 2.735 25 V HA 0.932 5.052 4.120 -0.000 0.000 0.310 25 V C -0.848 175.249 176.094 0.005 0.000 1.061 25 V CA -1.179 61.123 62.300 0.003 0.000 0.913 25 V CB 1.843 33.667 31.823 0.003 0.000 1.005 25 V HN 0.984 nan 8.190 nan 0.000 0.428 26 K N 1.816 122.219 120.400 0.005 0.000 2.548 26 K HA 0.596 4.916 4.320 -0.000 0.000 0.282 26 K C -0.484 176.121 176.600 0.008 0.000 1.006 26 K CA -0.829 55.462 56.287 0.007 0.000 0.892 26 K CB 1.407 33.910 32.500 0.006 0.000 1.499 26 K HN 0.546 nan 8.250 nan 0.000 0.433 27 N N 0.207 118.912 118.700 0.009 0.000 2.754 27 N HA -0.132 4.608 4.740 -0.000 0.000 0.248 27 N C -0.871 174.647 175.510 0.014 0.000 1.093 27 N CA 0.750 53.807 53.050 0.011 0.000 0.699 27 N CB -1.019 37.473 38.487 0.009 0.000 1.016 27 N HN 0.513 nan 8.380 nan 0.000 0.552 28 I N 0.559 121.138 120.570 0.015 0.000 2.365 28 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 28 I C 0.921 177.054 176.117 0.027 0.000 1.004 28 I CA 0.031 61.343 61.300 0.018 0.000 1.311 28 I CB 1.324 39.334 38.000 0.016 0.000 1.401 28 I HN 0.040 nan 8.210 nan 0.000 0.491 29 R N 5.391 125.911 120.500 0.034 0.000 2.772 29 R HA 0.640 4.980 4.340 -0.000 0.000 0.288 29 R C -2.036 174.303 176.300 0.065 0.000 1.365 29 R CA -0.384 55.745 56.100 0.049 0.000 1.023 29 R CB 1.580 31.905 30.300 0.042 0.000 1.261 29 R HN 0.732 nan 8.270 nan 0.000 0.422 30 A N 4.465 127.335 122.820 0.083 0.000 2.398 30 A HA 0.713 5.033 4.320 -0.000 0.000 0.301 30 A C -1.828 175.854 177.584 0.163 0.000 1.041 30 A CA -0.632 51.463 52.037 0.095 0.000 0.711 30 A CB 1.207 20.234 19.000 0.045 0.000 1.240 30 A HN 0.492 nan 8.150 nan 0.000 0.420 31 F N 3.813 123.780 119.950 0.030 0.000 2.460 31 F HA 0.623 5.150 4.527 -0.000 0.000 0.341 31 F C -0.775 175.047 175.800 0.036 0.000 1.130 31 F CA -0.706 57.314 58.000 0.032 0.000 0.962 31 F CB 1.209 40.213 39.000 0.007 0.000 1.171 31 F HN 0.602 nan 8.300 nan 0.000 0.436 32 N N 3.752 122.060 118.700 -0.653 0.000 2.647 32 N HA 0.608 5.348 4.740 -0.000 0.000 0.266 32 N C -1.906 173.280 175.510 -0.541 0.000 1.373 32 N CA -0.585 52.156 53.050 -0.514 0.000 0.807 32 N CB 2.784 41.169 38.487 -0.170 0.000 1.513 32 N HN 0.297 nan 8.380 nan 0.000 0.505 33 V N 1.771 121.447 119.914 -0.398 0.000 2.540 33 V HA 0.566 4.686 4.120 -0.000 0.000 0.302 33 V C -0.402 175.514 176.094 -0.296 0.000 1.035 33 V CA -0.597 61.448 62.300 -0.426 0.000 0.873 33 V CB 1.846 33.263 31.823 -0.675 0.000 0.992 33 V HN 0.407 nan 8.190 nan 0.000 0.428 34 L N 3.531 124.693 121.223 -0.103 0.000 2.370 34 L HA 0.627 4.967 4.340 -0.000 0.000 0.266 34 L C -0.680 176.250 176.870 0.100 0.000 1.002 34 L CA -0.832 54.036 54.840 0.047 0.000 0.818 34 L CB 2.402 44.530 42.059 0.115 0.000 1.325 34 L HN 0.495 nan 8.230 nan 0.000 0.418 35 N N 1.351 120.157 118.700 0.176 0.000 2.426 35 N HA 0.340 5.080 4.740 -0.000 0.000 0.275 35 N C -1.187 174.409 175.510 0.144 0.000 1.019 35 N CA -0.336 52.837 53.050 0.205 0.000 0.941 35 N CB 1.194 39.828 38.487 0.245 0.000 1.123 35 N HN 0.489 nan 8.380 nan 0.000 0.486 36 E N 2.696 122.975 120.200 0.131 0.000 2.182 36 E HA 0.299 4.649 4.350 -0.000 0.000 0.258 36 E C -2.326 174.333 176.600 0.098 0.000 0.879 36 E CA -1.707 54.754 56.400 0.102 0.000 0.754 36 E CB 2.036 31.796 29.700 0.100 0.000 1.162 36 E HN 0.416 nan 8.360 nan 0.000 0.419 37 P HA 0.117 nan 4.420 nan 0.000 0.276 37 P C -0.184 177.163 177.300 0.080 0.000 1.261 37 P CA -0.208 62.936 63.100 0.074 0.000 0.800 37 P CB 1.406 33.144 31.700 0.064 0.000 1.066 38 E N -0.659 119.578 120.200 0.062 0.000 2.250 38 E HA 0.037 4.387 4.350 -0.000 0.000 0.192 38 E C 0.057 176.678 176.600 0.035 0.000 0.986 38 E CA 0.862 57.298 56.400 0.060 0.000 0.849 38 E CB 0.049 29.778 29.700 0.048 0.000 0.797 38 E HN 0.466 nan 8.360 nan 0.000 0.482 39 T N 1.613 116.177 114.554 0.017 0.000 2.824 39 T HA 0.521 4.870 4.350 -0.000 0.000 0.280 39 T C -0.352 174.311 174.700 -0.061 0.000 0.995 39 T CA -0.460 61.638 62.100 -0.004 0.000 1.009 39 T CB 1.290 70.163 68.868 0.008 0.000 0.955 39 T HN -0.042 nan 8.240 nan 0.000 0.452 40 L N 2.859 124.018 121.223 -0.106 0.000 2.381 40 L HA 0.681 5.021 4.340 -0.000 0.000 0.274 40 L C -0.891 175.908 176.870 -0.118 0.000 0.988 40 L CA -1.174 53.479 54.840 -0.311 0.000 0.824 40 L CB 2.004 43.748 42.059 -0.525 0.000 1.263 40 L HN 0.333 nan 8.230 nan 0.000 0.410 41 V N 3.977 123.875 119.914 -0.028 0.000 2.409 41 V HA 0.613 4.733 4.120 -0.000 0.000 0.291 41 V C 0.029 176.242 176.094 0.198 0.000 1.020 41 V CA -0.600 61.759 62.300 0.097 0.000 0.848 41 V CB 1.985 33.868 31.823 0.099 0.000 0.990 41 V HN 0.568 nan 8.190 nan 0.000 0.430 42 V N 2.451 122.473 119.914 0.179 0.000 3.158 42 V HA 0.734 4.854 4.120 -0.000 0.000 0.311 42 V C -0.689 175.477 176.094 0.120 0.000 1.181 42 V CA -1.246 61.163 62.300 0.181 0.000 1.054 42 V CB 2.311 34.239 31.823 0.176 0.000 1.085 42 V HN 0.722 nan 8.190 nan 0.000 0.446 43 K N 1.001 121.450 120.400 0.081 0.000 2.138 43 K HA 0.440 4.759 4.320 -0.000 0.000 0.263 43 K C -0.495 176.137 176.600 0.053 0.000 0.965 43 K CA -0.733 55.592 56.287 0.064 0.000 0.868 43 K CB 1.781 34.305 32.500 0.040 0.000 1.083 43 K HN 0.776 nan 8.250 nan 0.000 0.443 44 K N 0.839 121.282 120.400 0.073 0.000 2.511 44 K HA -0.101 4.219 4.320 -0.000 0.000 0.280 44 K C 0.679 177.302 176.600 0.037 0.000 1.008 44 K CA 1.444 57.777 56.287 0.076 0.000 1.050 44 K CB -0.022 32.536 32.500 0.097 0.000 0.889 44 K HN 0.833 nan 8.250 nan 0.000 0.484 45 G N 3.068 111.879 108.800 0.019 0.000 2.234 45 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.235 45 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.235 45 G C -0.411 174.465 174.900 -0.039 0.000 0.997 45 G CA 0.149 45.248 45.100 -0.002 0.000 0.623 45 G HN 0.732 nan 8.290 nan 0.000 0.514 46 D N 1.090 121.456 120.400 -0.056 0.000 2.414 46 D HA 0.541 5.181 4.640 -0.000 0.000 0.242 46 D C 0.601 176.801 176.300 -0.167 0.000 1.129 46 D CA 1.111 55.055 54.000 -0.092 0.000 0.885 46 D CB 1.174 41.931 40.800 -0.072 0.000 1.198 46 D HN 0.741 nan 8.370 nan 0.000 0.437 47 A N 2.497 125.217 122.820 -0.166 0.000 2.621 47 A HA 0.417 4.737 4.320 -0.000 0.000 0.329 47 A C -0.191 177.222 177.584 -0.286 0.000 1.458 47 A CA -0.712 51.196 52.037 -0.214 0.000 1.052 47 A CB -0.011 18.909 19.000 -0.132 0.000 1.142 47 A HN 0.372 nan 8.150 nan 0.000 0.523 48 V N 2.930 122.528 119.914 -0.526 0.000 2.715 48 V HA 0.241 4.361 4.120 -0.000 0.000 0.299 48 V C 0.180 176.042 176.094 -0.386 0.000 1.054 48 V CA -0.102 61.876 62.300 -0.535 0.000 1.077 48 V CB 0.908 32.138 31.823 -0.988 0.000 0.972 48 V HN 0.688 nan 8.190 nan 0.000 0.484 49 K N 3.435 123.753 120.400 -0.136 0.000 2.545 49 K HA 0.556 4.876 4.320 -0.000 0.000 0.252 49 K C -1.445 175.198 176.600 0.072 0.000 0.948 49 K CA -0.457 55.803 56.287 -0.046 0.000 0.827 49 K CB 2.113 34.578 32.500 -0.058 0.000 1.128 49 K HN 0.428 nan 8.250 nan 0.000 0.429 50 V N 3.041 123.007 119.914 0.086 0.000 2.409 50 V HA 0.307 4.427 4.120 -0.000 0.000 0.291 50 V C -0.082 175.992 176.094 -0.034 0.000 1.020 50 V CA -1.027 61.328 62.300 0.090 0.000 0.848 50 V CB 1.977 33.843 31.823 0.072 0.000 0.990 50 V HN 0.370 nan 8.190 nan 0.000 0.430 51 V N 6.203 126.107 119.914 -0.017 0.000 2.334 51 V HA 0.279 4.399 4.120 -0.000 0.000 0.267 51 V C 0.022 176.071 176.094 -0.076 0.000 1.040 51 V CA -0.329 61.941 62.300 -0.051 0.000 0.866 51 V CB 1.470 33.275 31.823 -0.030 0.000 1.019 51 V HN 0.630 nan 8.190 nan 0.000 0.468 52 V N 5.133 124.964 119.914 -0.138 0.000 2.333 52 V HA 0.325 4.445 4.120 -0.000 0.000 0.274 52 V C 0.293 176.349 176.094 -0.065 0.000 1.028 52 V CA -0.513 61.702 62.300 -0.140 0.000 0.851 52 V CB 1.363 33.001 31.823 -0.308 0.000 1.000 52 V HN 0.903 nan 8.190 nan 0.000 0.456 53 E N 4.444 124.631 120.200 -0.023 0.000 2.115 53 E HA 0.207 4.557 4.350 -0.000 0.000 0.282 53 E C -0.321 176.284 176.600 0.009 0.000 0.987 53 E CA -0.583 55.812 56.400 -0.008 0.000 0.797 53 E CB 0.674 30.372 29.700 -0.003 0.000 1.086 53 E HN 0.652 nan 8.360 nan 0.000 0.397 54 N N 4.491 123.197 118.700 0.010 0.000 2.439 54 N HA 0.053 4.793 4.740 -0.000 0.000 0.243 54 N C -0.265 175.248 175.510 0.006 0.000 1.088 54 N CA 0.010 53.073 53.050 0.022 0.000 0.940 54 N CB 0.652 39.160 38.487 0.035 0.000 1.180 54 N HN 0.411 nan 8.380 nan 0.000 0.505 55 K N 0.786 121.181 120.400 -0.008 0.000 2.417 55 K HA 0.076 4.396 4.320 -0.000 0.000 0.196 55 K C 0.347 176.917 176.600 -0.051 0.000 1.023 55 K CA -0.143 56.126 56.287 -0.029 0.000 1.122 55 K CB 0.256 32.732 32.500 -0.039 0.000 0.850 55 K HN 0.383 nan 8.250 nan 0.000 0.521 56 S N 1.313 116.991 115.700 -0.037 0.000 2.592 56 S HA 0.145 4.615 4.470 -0.000 0.000 0.271 56 S C -1.934 172.660 174.600 -0.009 0.000 1.326 56 S CA -1.443 56.731 58.200 -0.042 0.000 1.024 56 S CB 0.806 63.995 63.200 -0.018 0.000 0.921 56 S HN -0.080 nan 8.310 nan 0.000 0.527 57 P HA 0.154 nan 4.420 nan 0.000 0.237 57 P C 0.000 177.318 177.300 0.030 0.000 1.178 57 P CA 0.406 63.512 63.100 0.010 0.000 0.766 57 P CB -0.110 31.596 31.700 0.010 0.000 0.876 58 I N -5.810 114.792 120.570 0.054 0.000 3.239 58 I HA 0.440 4.610 4.170 -0.000 0.000 0.314 58 I C -0.561 175.621 176.117 0.108 0.000 1.126 58 I CA -1.466 59.883 61.300 0.081 0.000 0.973 58 I CB 1.201 39.266 38.000 0.108 0.000 1.252 58 I HN -0.445 nan 8.210 nan 0.000 0.463 59 S N 2.008 117.775 115.700 0.112 0.000 2.560 59 S HA 0.248 4.718 4.470 -0.000 0.000 0.284 59 S C -0.085 174.604 174.600 0.149 0.000 1.327 59 S CA -0.282 57.976 58.200 0.096 0.000 1.055 59 S CB 0.165 63.400 63.200 0.059 0.000 0.868 59 S HN 0.477 nan 8.310 nan 0.000 0.506 60 E N 0.594 120.864 120.200 0.116 0.000 2.336 60 E HA 0.589 4.939 4.350 -0.000 0.000 0.267 60 E C 0.087 176.716 176.600 0.048 0.000 0.906 60 E CA -0.684 55.808 56.400 0.153 0.000 0.781 60 E CB 2.057 31.897 29.700 0.233 0.000 1.261 60 E HN 0.666 nan 8.360 nan 0.000 0.436 61 G N 0.285 109.071 108.800 -0.023 0.000 2.441 61 G HA2 0.635 4.595 3.960 -0.000 0.000 0.334 61 G HA3 0.635 4.595 3.960 -0.000 0.000 0.334 61 G C -1.525 173.336 174.900 -0.065 0.000 1.161 61 G CA -0.482 44.546 45.100 -0.119 0.000 0.935 61 G HN 0.290 nan 8.290 nan 0.000 0.488 62 F N 1.284 121.085 119.950 -0.247 0.000 2.831 62 F HA 0.565 5.092 4.527 -0.000 0.000 0.346 62 F C -0.413 175.209 175.800 -0.297 0.000 1.224 62 F CA -0.515 57.353 58.000 -0.220 0.000 1.048 62 F CB 1.656 40.599 39.000 -0.095 0.000 1.339 62 F HN 0.426 nan 8.300 nan 0.000 0.514 63 S N 6.467 121.775 115.700 -0.655 0.000 2.536 63 S HA 0.732 5.202 4.470 -0.000 0.000 0.287 63 S C -0.914 173.456 174.600 -0.384 0.000 1.101 63 S CA -0.644 57.224 58.200 -0.554 0.000 0.950 63 S CB 2.046 64.685 63.200 -0.935 0.000 1.056 63 S HN 0.491 nan 8.310 nan 0.000 0.481 64 I N 2.435 122.907 120.570 -0.164 0.000 2.542 64 I HA 0.220 4.390 4.170 -0.000 0.000 0.278 64 I C -0.222 175.866 176.117 -0.048 0.000 1.069 64 I CA -0.589 60.682 61.300 -0.048 0.000 1.100 64 I CB 1.594 39.519 38.000 -0.125 0.000 1.204 64 I HN 0.458 nan 8.210 nan 0.000 0.470 65 D N 4.270 124.713 120.400 0.071 0.000 2.137 65 D HA -0.248 4.392 4.640 -0.000 0.000 0.189 65 D C 2.250 178.435 176.300 -0.192 0.000 0.998 65 D CA 2.037 56.039 54.000 0.003 0.000 0.839 65 D CB -0.015 40.826 40.800 0.068 0.000 0.962 65 D HN 0.653 nan 8.370 nan 0.000 0.446 66 A N -0.275 122.325 122.820 -0.367 0.000 2.054 66 A HA -0.206 4.114 4.320 -0.000 0.000 0.223 66 A C 1.563 178.492 177.584 -1.091 0.000 1.169 66 A CA 1.369 52.916 52.037 -0.816 0.000 0.655 66 A CB -0.818 17.341 19.000 -1.401 0.000 0.812 66 A HN 0.329 nan 8.150 nan 0.000 0.462 67 F N -1.689 118.087 119.950 -0.290 0.000 2.698 67 F HA 0.426 4.953 4.527 -0.000 0.000 0.304 67 F C 1.524 177.224 175.800 -0.167 0.000 1.108 67 F CA 0.303 58.157 58.000 -0.243 0.000 1.263 67 F CB 0.388 39.167 39.000 -0.369 0.000 1.013 67 F HN 0.280 nan 8.300 nan 0.000 0.532 68 G N 1.196 109.964 108.800 -0.053 0.000 2.198 68 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 68 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 68 G C -0.145 174.741 174.900 -0.023 0.000 1.025 68 G CA 0.106 45.194 45.100 -0.021 0.000 0.769 68 G HN 0.177 nan 8.290 nan 0.000 0.507 69 V N 0.448 120.320 119.914 -0.071 0.000 2.406 69 V HA 0.624 4.744 4.120 -0.000 0.000 0.272 69 V C 0.407 176.464 176.094 -0.061 0.000 1.043 69 V CA 0.260 62.526 62.300 -0.058 0.000 0.915 69 V CB 1.649 33.400 31.823 -0.121 0.000 0.988 69 V HN 0.531 nan 8.190 nan 0.000 0.466 70 Q N 3.996 123.774 119.800 -0.037 0.000 2.444 70 Q HA 0.369 4.709 4.340 -0.000 0.000 0.239 70 Q C -1.523 174.450 176.000 -0.046 0.000 0.853 70 Q CA -0.427 55.323 55.803 -0.088 0.000 0.856 70 Q CB 1.619 30.296 28.738 -0.102 0.000 1.413 70 Q HN 0.748 nan 8.270 nan 0.000 0.437 71 E N 1.970 122.153 120.200 -0.028 0.000 2.317 71 E HA 0.489 4.839 4.350 -0.000 0.000 0.270 71 E C -1.202 175.382 176.600 -0.027 0.000 0.885 71 E CA -0.787 55.608 56.400 -0.009 0.000 0.760 71 E CB 2.727 32.441 29.700 0.023 0.000 1.227 71 E HN 0.357 nan 8.360 nan 0.000 0.434 72 V N 3.327 123.225 119.914 -0.027 0.000 2.376 72 V HA 0.414 4.534 4.120 -0.000 0.000 0.287 72 V C -0.098 175.993 176.094 -0.005 0.000 1.015 72 V CA -0.563 61.720 62.300 -0.028 0.000 0.834 72 V CB 0.988 32.789 31.823 -0.037 0.000 1.001 72 V HN 0.489 nan 8.190 nan 0.000 0.428 73 I N 4.773 125.350 120.570 0.013 0.000 2.339 73 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 73 I C 0.457 176.589 176.117 0.025 0.000 0.994 73 I CA -0.686 60.623 61.300 0.015 0.000 1.191 73 I CB 1.308 39.319 38.000 0.018 0.000 1.343 73 I HN 0.472 nan 8.210 nan 0.000 0.458 74 K N 3.907 124.317 120.400 0.016 0.000 2.276 74 K HA 0.403 4.723 4.320 -0.000 0.000 0.259 74 K C 0.284 176.898 176.600 0.024 0.000 1.001 74 K CA -0.502 55.798 56.287 0.021 0.000 0.927 74 K CB 0.629 33.136 32.500 0.012 0.000 0.969 74 K HN 0.738 nan 8.250 nan 0.000 0.490 75 A N 1.047 123.884 122.820 0.028 0.000 2.546 75 A HA 0.308 4.628 4.320 -0.000 0.000 0.243 75 A C 1.285 178.876 177.584 0.011 0.000 1.063 75 A CA 0.813 52.864 52.037 0.023 0.000 0.757 75 A CB -0.816 18.198 19.000 0.023 0.000 0.991 75 A HN 0.924 nan 8.150 nan 0.000 0.503 76 G N 1.600 110.404 108.800 0.006 0.000 2.212 76 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.266 76 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.266 76 G C 0.143 175.043 174.900 -0.000 0.000 0.978 76 G CA 0.778 45.879 45.100 0.000 0.000 0.632 76 G HN 0.886 nan 8.290 nan 0.000 0.537 77 E N 0.178 120.379 120.200 0.002 0.000 2.280 77 E HA 0.606 4.956 4.350 -0.000 0.000 0.264 77 E C -0.281 176.314 176.600 -0.008 0.000 1.064 77 E CA -0.150 56.248 56.400 -0.003 0.000 0.900 77 E CB 1.063 30.762 29.700 -0.002 0.000 1.123 77 E HN 0.128 nan 8.360 nan 0.000 0.418 78 T N 1.404 115.950 114.554 -0.014 0.000 2.887 78 T HA 0.451 4.801 4.350 -0.000 0.000 0.288 78 T C -0.817 173.864 174.700 -0.032 0.000 1.021 78 T CA -0.738 61.348 62.100 -0.024 0.000 1.000 78 T CB 1.339 70.193 68.868 -0.023 0.000 1.034 78 T HN 0.240 nan 8.240 nan 0.000 0.467 79 K N 1.609 121.979 120.400 -0.051 0.000 2.553 79 K HA 0.437 4.757 4.320 -0.000 0.000 0.250 79 K C -1.102 175.452 176.600 -0.077 0.000 0.953 79 K CA -0.486 55.767 56.287 -0.056 0.000 0.800 79 K CB 1.427 33.893 32.500 -0.056 0.000 1.243 79 K HN 0.551 nan 8.250 nan 0.000 0.435 80 T N 4.785 119.308 114.554 -0.053 0.000 2.749 80 T HA 0.358 4.708 4.350 -0.000 0.000 0.295 80 T C 0.124 174.802 174.700 -0.037 0.000 0.936 80 T CA -0.189 61.882 62.100 -0.049 0.000 1.060 80 T CB 0.053 68.902 68.868 -0.031 0.000 0.904 80 T HN 0.366 nan 8.240 nan 0.000 0.500 81 I N 3.591 124.137 120.570 -0.040 0.000 2.354 81 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 81 I C 0.320 176.504 176.117 0.112 0.000 0.989 81 I CA -0.571 60.746 61.300 0.030 0.000 1.188 81 I CB 1.478 39.468 38.000 -0.016 0.000 1.342 81 I HN 0.626 nan 8.210 nan 0.000 0.457 82 S N 6.337 122.122 115.700 0.141 0.000 2.538 82 S HA 0.871 5.341 4.470 -0.000 0.000 0.288 82 S C -0.762 173.958 174.600 0.200 0.000 1.108 82 S CA -0.659 57.589 58.200 0.080 0.000 0.971 82 S CB 1.827 65.026 63.200 -0.001 0.000 1.041 82 S HN 0.553 nan 8.310 nan 0.000 0.483 83 F N -1.756 118.187 119.950 -0.011 0.000 2.741 83 F HA 0.791 5.318 4.527 -0.000 0.000 0.313 83 F C -1.081 174.665 175.800 -0.090 0.000 1.153 83 F CA -0.982 57.001 58.000 -0.028 0.000 0.931 83 F CB 0.923 39.919 39.000 -0.008 0.000 1.335 83 F HN 0.429 nan 8.300 nan 0.000 0.460 84 T N 1.582 116.135 114.554 -0.003 0.000 2.771 84 T HA 0.647 4.997 4.350 -0.000 0.000 0.281 84 T C -0.071 174.508 174.700 -0.201 0.000 0.982 84 T CA -0.239 61.775 62.100 -0.143 0.000 0.978 84 T CB 1.292 70.140 68.868 -0.033 0.000 0.930 84 T HN 0.913 nan 8.240 nan 0.000 0.447 85 A N 3.061 125.664 122.820 -0.361 0.000 2.990 85 A HA 0.287 4.607 4.320 -0.000 0.000 0.282 85 A C 1.218 178.720 177.584 -0.136 0.000 1.688 85 A CA -0.640 51.080 52.037 -0.529 0.000 1.391 85 A CB -0.665 18.146 19.000 -0.315 0.000 1.112 85 A HN 0.910 nan 8.150 nan 0.000 0.588 86 D N 0.684 121.114 120.400 0.051 0.000 2.317 86 D HA -0.026 4.614 4.640 -0.000 0.000 0.211 86 D C 0.447 176.892 176.300 0.242 0.000 0.966 86 D CA 1.125 55.223 54.000 0.164 0.000 0.876 86 D CB 0.098 41.003 40.800 0.176 0.000 0.927 86 D HN 0.456 nan 8.370 nan 0.000 0.519 87 K N -0.061 120.587 120.400 0.414 0.000 2.259 87 K HA 0.710 5.030 4.320 -0.000 0.000 0.249 87 K C -0.884 176.013 176.600 0.496 0.000 0.942 87 K CA -1.070 55.445 56.287 0.379 0.000 0.816 87 K CB 2.356 35.038 32.500 0.303 0.000 1.155 87 K HN 0.062 nan 8.250 nan 0.000 0.428 88 A N 1.210 124.257 122.820 0.379 0.000 2.304 88 A HA 0.860 5.180 4.320 -0.000 0.000 0.301 88 A C 0.223 177.987 177.584 0.300 0.000 1.132 88 A CA 0.292 52.529 52.037 0.333 0.000 0.819 88 A CB 0.853 19.960 19.000 0.178 0.000 1.094 88 A HN 0.832 nan 8.150 nan 0.000 0.492 89 G N -0.958 107.920 108.800 0.130 0.000 2.332 89 G HA2 0.579 4.539 3.960 -0.000 0.000 0.265 89 G HA3 0.579 4.539 3.960 -0.000 0.000 0.265 89 G C -0.730 173.884 174.900 -0.477 0.000 1.329 89 G CA 0.057 44.996 45.100 -0.269 0.000 0.949 89 G HN 2.101 nan 8.290 nan 0.000 0.476 90 A N -0.426 121.912 122.820 -0.804 0.000 2.332 90 A HA 0.855 5.175 4.320 -0.000 0.000 0.300 90 A C -1.240 175.900 177.584 -0.741 0.000 1.153 90 A CA -0.469 51.255 52.037 -0.522 0.000 0.764 90 A CB 0.489 19.337 19.000 -0.254 0.000 1.174 90 A HN 1.119 nan 8.150 nan 0.000 0.467 91 F N 0.862 120.844 119.950 0.053 0.000 2.520 91 F HA 0.482 5.009 4.527 -0.000 0.000 0.322 91 F C 0.791 176.597 175.800 0.010 0.000 1.103 91 F CA -0.550 57.463 58.000 0.022 0.000 0.926 91 F CB 2.251 41.286 39.000 0.059 0.000 1.154 91 F HN 0.410 nan 8.300 nan 0.000 0.453 92 T N 4.169 118.799 114.554 0.127 0.000 2.870 92 T HA 0.379 4.728 4.350 -0.000 0.000 0.300 92 T C 0.129 174.913 174.700 0.140 0.000 0.989 92 T CA -0.028 62.110 62.100 0.063 0.000 1.139 92 T CB 0.144 68.970 68.868 -0.070 0.000 0.920 92 T HN 0.316 nan 8.240 nan 0.000 0.537 93 I N 5.430 126.035 120.570 0.058 0.000 2.321 93 I HA 0.493 4.662 4.170 -0.000 0.000 0.291 93 I C -0.118 175.990 176.117 -0.015 0.000 0.998 93 I CA -0.653 60.584 61.300 -0.104 0.000 1.227 93 I CB 0.712 38.558 38.000 -0.257 0.000 1.368 93 I HN 0.680 nan 8.210 nan 0.000 0.466 94 W N 5.696 126.764 121.300 -0.386 0.000 3.042 94 W HA 0.458 5.119 4.660 0.000 0.000 0.342 94 W C -1.798 174.488 176.519 -0.388 0.000 1.240 94 W CA -1.947 55.195 57.345 -0.338 0.000 1.166 94 W CB 0.734 30.065 29.460 -0.216 0.000 1.469 94 W HN 0.457 nan 8.180 nan 0.000 0.579 95 C N 4.553 123.615 119.300 -0.396 0.000 2.255 95 C HA 0.245 4.705 4.460 -0.000 0.000 0.326 95 C C 1.487 176.201 174.990 -0.461 0.000 1.258 95 C CA -0.257 58.428 59.018 -0.556 0.000 1.676 95 C CB 0.096 27.450 27.740 -0.643 0.000 2.314 95 C HN 0.589 nan 8.230 nan 0.000 0.509 96 Q N 4.214 123.552 119.800 -0.770 0.000 2.444 96 Q HA -0.001 4.339 4.340 -0.000 0.000 0.206 96 Q C 0.535 176.385 176.000 -0.251 0.000 0.948 96 Q CA 0.756 56.189 55.803 -0.617 0.000 0.946 96 Q CB -0.068 28.225 28.738 -0.742 0.000 1.027 96 Q HN 0.724 nan 8.270 nan 0.000 0.513 97 L N -0.227 120.809 121.223 -0.312 0.000 2.316 97 L HA 0.246 4.586 4.340 -0.000 0.000 0.207 97 L C 0.473 177.195 176.870 -0.246 0.000 1.070 97 L CA 1.021 55.649 54.840 -0.353 0.000 0.820 97 L CB -0.139 41.544 42.059 -0.627 0.000 0.992 97 L HN 0.238 nan 8.230 nan 0.000 0.466 98 H N -1.967 117.161 119.070 0.097 0.000 2.737 98 H HA 0.442 4.998 4.556 -0.000 0.000 0.358 98 H C -2.150 173.265 175.328 0.145 0.000 1.187 98 H CA -2.452 53.679 56.048 0.138 0.000 1.221 98 H CB 0.214 30.090 29.762 0.190 0.000 1.799 98 H HN -0.187 nan 8.280 nan 0.000 0.568 99 P HA -0.035 nan 4.420 nan 0.000 0.265 99 P C 0.463 177.873 177.300 0.184 0.000 1.193 99 P CA -0.220 62.993 63.100 0.188 0.000 0.765 99 P CB 0.834 32.627 31.700 0.154 0.000 0.823 100 K N 2.590 123.073 120.400 0.138 0.000 2.160 100 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 100 K C 1.129 177.787 176.600 0.097 0.000 1.047 100 K CA 1.497 57.851 56.287 0.112 0.000 0.930 100 K CB -0.441 32.086 32.500 0.043 0.000 0.720 100 K HN 0.588 nan 8.250 nan 0.000 0.450 101 N N 0.151 118.900 118.700 0.083 0.000 2.270 101 N HA -0.035 4.705 4.740 -0.000 0.000 0.198 101 N C 1.114 176.665 175.510 0.068 0.000 1.117 101 N CA 0.214 53.302 53.050 0.064 0.000 0.845 101 N CB 0.212 38.725 38.487 0.043 0.000 0.980 101 N HN 0.043 nan 8.380 nan 0.000 0.486 102 I N 0.211 120.839 120.570 0.097 0.000 2.899 102 I HA 0.060 4.230 4.170 -0.000 0.000 0.257 102 I C 0.430 176.575 176.117 0.046 0.000 1.115 102 I CA 0.450 61.783 61.300 0.055 0.000 1.451 102 I CB -1.022 37.039 38.000 0.101 0.000 1.251 102 I HN 0.219 nan 8.210 nan 0.000 0.456 103 H N 2.931 122.027 119.070 0.042 0.000 2.724 103 H HA 0.409 4.965 4.556 -0.000 0.000 0.278 103 H C -0.215 175.155 175.328 0.069 0.000 1.159 103 H CA -0.503 55.582 56.048 0.061 0.000 1.254 103 H CB 0.184 30.045 29.762 0.165 0.000 1.412 103 H HN 0.035 nan 8.280 nan 0.000 0.488 104 L N 6.711 128.089 121.223 0.258 0.000 2.490 104 L HA 0.127 4.467 4.340 -0.000 0.000 0.274 104 L C -1.928 175.040 176.870 0.162 0.000 1.201 104 L CA -1.809 53.127 54.840 0.160 0.000 0.869 104 L CB 0.262 42.373 42.059 0.088 0.000 1.123 104 L HN 0.578 nan 8.230 nan 0.000 0.484 105 P HA 0.258 nan 4.420 nan 0.000 0.274 105 P C -0.182 177.141 177.300 0.039 0.000 1.237 105 P CA -0.300 62.833 63.100 0.054 0.000 0.793 105 P CB 1.034 32.753 31.700 0.032 0.000 0.977 106 G N -0.404 108.406 108.800 0.018 0.000 3.175 106 G HA2 0.705 4.665 3.960 -0.000 0.000 0.255 106 G HA3 0.705 4.665 3.960 -0.000 0.000 0.255 106 G C -1.415 173.491 174.900 0.011 0.000 1.352 106 G CA -0.576 44.533 45.100 0.016 0.000 1.037 106 G HN 0.414 nan 8.290 nan 0.000 0.556 107 T N 0.620 115.185 114.554 0.018 0.000 2.952 107 T HA 0.468 4.818 4.350 -0.000 0.000 0.305 107 T C -1.312 173.426 174.700 0.063 0.000 1.064 107 T CA -0.439 61.682 62.100 0.036 0.000 1.008 107 T CB 1.749 70.626 68.868 0.016 0.000 1.078 107 T HN 0.444 nan 8.240 nan 0.000 0.459 108 L N 3.806 125.113 121.223 0.140 0.000 2.294 108 L HA 0.537 4.877 4.340 -0.000 0.000 0.283 108 L C -0.960 176.075 176.870 0.275 0.000 1.015 108 L CA -0.498 54.464 54.840 0.204 0.000 0.831 108 L CB 0.763 42.999 42.059 0.294 0.000 1.217 108 L HN 0.625 nan 8.230 nan 0.000 0.420 109 N N 4.490 123.298 118.700 0.180 0.000 2.419 109 N HA 0.354 5.094 4.740 -0.000 0.000 0.277 109 N C -0.872 174.765 175.510 0.213 0.000 1.006 109 N CA -0.324 52.820 53.050 0.157 0.000 0.923 109 N CB 2.725 41.256 38.487 0.074 0.000 1.140 109 N HN 0.359 nan 8.380 nan 0.000 0.488 110 V N 3.040 123.120 119.914 0.277 0.000 2.326 110 V HA 0.227 4.347 4.120 -0.000 0.000 0.281 110 V C 0.560 176.764 176.094 0.184 0.000 1.015 110 V CA -0.846 61.619 62.300 0.274 0.000 0.823 110 V CB 1.110 33.200 31.823 0.445 0.000 1.009 110 V HN 0.413 nan 8.190 nan 0.000 0.436 111 V N 1.519 121.509 119.914 0.127 0.000 2.973 111 V HA 0.658 4.778 4.120 -0.000 0.000 0.314 111 V C 0.531 176.675 176.094 0.083 0.000 1.066 111 V CA -0.758 61.595 62.300 0.089 0.000 1.021 111 V CB 1.356 33.220 31.823 0.068 0.000 1.076 111 V HN 0.660 nan 8.190 nan 0.000 0.462 112 E N 0.000 120.240 120.200 0.066 0.000 2.725 112 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 112 E CA 0.000 56.434 56.400 0.057 0.000 0.976 112 E CB 0.000 29.727 29.700 0.045 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440