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 1htw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MESLTQYIPD EFSMLRFGKK FAEILLKLHT EKAIMVYLNG DLGAGKTTLT DATA SEQUENCE RGMLQGIGHQ GNVKSPTYTL VEEYNIAGKM IYHFDLYRLA DPEELEFMGI DATA SEQUENCE RDYFNTDSIC LIEWSEKGQG ILPEADILVN IDYYDDARNI ELIAQTNLGK DATA SEQUENCE NIISAFSN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 E N 1.470 121.667 120.200 -0.006 0.000 2.760 2 E HA 0.264 4.614 4.350 -0.001 0.000 0.268 2 E C -0.339 176.252 176.600 -0.017 0.000 0.935 2 E CA 0.861 57.258 56.400 -0.005 0.000 0.960 2 E CB 0.551 30.256 29.700 0.008 0.000 0.931 2 E HN 0.506 nan 8.360 nan 0.000 0.483 3 S N 4.221 119.907 115.700 -0.023 0.000 2.540 3 S HA 0.544 5.013 4.470 -0.001 0.000 0.275 3 S C -1.735 172.832 174.600 -0.056 0.000 1.123 3 S CA -1.044 57.130 58.200 -0.043 0.000 0.907 3 S CB 0.755 63.932 63.200 -0.039 0.000 1.081 3 S HN 0.468 nan 8.310 nan 0.000 0.476 4 L N 4.522 125.688 121.223 -0.095 0.000 2.381 4 L HA 0.674 5.013 4.340 -0.001 0.000 0.274 4 L C -0.803 175.987 176.870 -0.133 0.000 0.988 4 L CA -0.334 54.433 54.840 -0.121 0.000 0.824 4 L CB 1.886 43.819 42.059 -0.211 0.000 1.263 4 L HN 0.995 nan 8.230 nan 0.000 0.410 5 T N 1.264 115.756 114.554 -0.103 0.000 2.770 5 T HA 0.464 4.813 4.350 -0.001 0.000 0.297 5 T C -0.419 174.216 174.700 -0.108 0.000 0.997 5 T CA -0.601 61.438 62.100 -0.102 0.000 0.949 5 T CB 1.502 70.329 68.868 -0.068 0.000 0.941 5 T HN 0.560 nan 8.240 nan 0.000 0.457 6 Q N 3.104 122.797 119.800 -0.178 0.000 2.327 6 Q HA 0.417 4.757 4.340 -0.001 0.000 0.270 6 Q C -1.604 174.295 176.000 -0.169 0.000 1.022 6 Q CA -0.919 54.756 55.803 -0.214 0.000 0.773 6 Q CB 0.928 29.377 28.738 -0.481 0.000 1.251 6 Q HN 0.761 nan 8.270 nan 0.000 0.457 7 Y N 5.117 125.308 120.300 -0.181 0.000 2.319 7 Y HA 0.437 4.986 4.550 -0.001 0.000 0.328 7 Y C -0.863 174.947 175.900 -0.150 0.000 1.133 7 Y CA -0.837 57.178 58.100 -0.143 0.000 1.265 7 Y CB 0.744 39.151 38.460 -0.089 0.000 1.218 7 Y HN 0.595 nan 8.280 nan 0.000 0.508 8 I N 9.627 129.823 120.570 -0.624 0.000 2.405 8 I HA 0.199 4.368 4.170 -0.001 0.000 0.280 8 I C -1.853 173.842 176.117 -0.703 0.000 1.027 8 I CA -2.323 58.650 61.300 -0.544 0.000 1.161 8 I CB 1.587 39.383 38.000 -0.341 0.000 1.300 8 I HN 0.544 nan 8.210 nan 0.000 0.463 9 P HA -0.056 nan 4.420 nan 0.000 0.223 9 P C -0.400 176.793 177.300 -0.179 0.000 1.151 9 P CA 1.137 63.932 63.100 -0.509 0.000 0.787 9 P CB 0.419 31.956 31.700 -0.271 0.000 0.788 10 D N -3.074 117.255 120.400 -0.118 0.000 2.713 10 D HA 0.057 4.696 4.640 -0.001 0.000 0.306 10 D C 0.629 176.924 176.300 -0.008 0.000 1.299 10 D CA -0.762 53.226 54.000 -0.020 0.000 0.823 10 D CB 0.174 41.000 40.800 0.043 0.000 1.353 10 D HN -0.209 nan 8.370 nan 0.000 0.447 11 E N -0.992 119.209 120.200 0.001 0.000 2.107 11 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 11 E C 1.127 177.690 176.600 -0.062 0.000 0.982 11 E CA 0.634 57.001 56.400 -0.056 0.000 0.809 11 E CB -0.102 29.532 29.700 -0.110 0.000 0.756 11 E HN 0.372 nan 8.360 nan 0.000 0.459 12 F N 0.932 120.880 119.950 -0.004 0.000 2.161 12 F HA -0.163 4.364 4.527 0.000 0.000 0.300 12 F C 2.588 178.397 175.800 0.015 0.000 1.089 12 F CA 1.279 59.283 58.000 0.007 0.000 1.282 12 F CB -0.284 38.720 39.000 0.006 0.000 1.010 12 F HN 0.000 nan 8.300 nan 0.000 0.485 13 S N -0.560 115.241 115.700 0.170 0.000 2.453 13 S HA -0.184 4.285 4.470 -0.001 0.000 0.231 13 S C 1.918 176.578 174.600 0.100 0.000 1.005 13 S CA 1.013 59.276 58.200 0.105 0.000 0.949 13 S CB -0.290 62.914 63.200 0.006 0.000 0.774 13 S HN 0.329 nan 8.310 nan 0.000 0.510 14 M N 1.557 121.191 119.600 0.058 0.000 2.156 14 M HA 0.106 4.586 4.480 -0.001 0.000 0.264 14 M C 1.579 177.962 176.300 0.139 0.000 1.067 14 M CA 1.495 56.840 55.300 0.074 0.000 1.131 14 M CB -0.512 32.093 32.600 0.009 0.000 1.368 14 M HN 0.214 nan 8.290 nan 0.000 0.416 15 L N -0.813 120.460 121.223 0.085 0.000 2.056 15 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 15 L C 2.695 179.642 176.870 0.129 0.000 1.078 15 L CA 1.517 56.404 54.840 0.078 0.000 0.749 15 L CB -0.838 41.235 42.059 0.023 0.000 0.901 15 L HN 0.336 nan 8.230 nan 0.000 0.433 16 R N 0.004 120.603 120.500 0.165 0.000 2.096 16 R HA -0.255 4.084 4.340 -0.001 0.000 0.240 16 R C 2.404 178.820 176.300 0.194 0.000 1.139 16 R CA 2.035 58.233 56.100 0.163 0.000 0.952 16 R CB -0.438 29.962 30.300 0.166 0.000 0.854 16 R HN 0.229 nan 8.270 nan 0.000 0.436 17 F N 0.698 120.704 119.950 0.094 0.000 2.171 17 F HA 0.000 4.526 4.527 -0.001 0.000 0.300 17 F C 1.996 177.916 175.800 0.201 0.000 1.090 17 F CA 1.743 59.826 58.000 0.138 0.000 1.293 17 F CB -0.601 38.443 39.000 0.073 0.000 1.013 17 F HN 0.127 nan 8.300 nan 0.000 0.486 18 G N 0.052 108.991 108.800 0.231 0.000 2.418 18 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.217 18 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.217 18 G C 1.714 176.645 174.900 0.052 0.000 1.158 18 G CA 0.921 46.114 45.100 0.155 0.000 0.771 18 G HN 0.407 nan 8.290 nan 0.000 0.545 19 K N 0.611 121.034 120.400 0.037 0.000 2.026 19 K HA -0.103 4.216 4.320 -0.001 0.000 0.208 19 K C 2.399 178.975 176.600 -0.039 0.000 1.048 19 K CA 1.663 57.947 56.287 -0.006 0.000 0.929 19 K CB -0.241 32.269 32.500 0.015 0.000 0.713 19 K HN 0.276 nan 8.250 nan 0.000 0.439 20 K N -0.293 120.082 120.400 -0.042 0.000 2.063 20 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 20 K C 2.095 178.579 176.600 -0.193 0.000 1.048 20 K CA 1.487 57.704 56.287 -0.117 0.000 0.928 20 K CB -0.288 32.157 32.500 -0.092 0.000 0.713 20 K HN 0.147 nan 8.250 nan 0.000 0.442 21 F N 1.548 121.290 119.950 -0.346 0.000 2.095 21 F HA -0.121 4.405 4.527 -0.001 0.000 0.298 21 F C 2.093 177.768 175.800 -0.208 0.000 1.104 21 F CA 1.326 59.154 58.000 -0.286 0.000 1.232 21 F CB -1.018 37.902 39.000 -0.133 0.000 0.987 21 F HN 0.111 nan 8.300 nan 0.000 0.475 22 A N 0.168 122.893 122.820 -0.158 0.000 1.933 22 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 22 A C 2.140 179.614 177.584 -0.183 0.000 1.175 22 A CA 1.628 53.511 52.037 -0.256 0.000 0.628 22 A CB -0.783 18.099 19.000 -0.196 0.000 0.814 22 A HN 0.554 nan 8.150 nan 0.000 0.444 23 E N -0.228 119.887 120.200 -0.142 0.000 2.077 23 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 23 E C 1.910 178.430 176.600 -0.133 0.000 0.989 23 E CA 1.312 57.639 56.400 -0.122 0.000 0.800 23 E CB -0.353 29.283 29.700 -0.107 0.000 0.746 23 E HN 0.731 nan 8.360 nan 0.000 0.452 24 I N 1.308 121.775 120.570 -0.172 0.000 2.142 24 I HA -0.292 3.878 4.170 -0.001 0.000 0.240 24 I C 2.495 178.549 176.117 -0.104 0.000 1.078 24 I CA 1.074 62.280 61.300 -0.157 0.000 1.343 24 I CB -0.293 37.569 38.000 -0.231 0.000 1.046 24 I HN 0.073 nan 8.210 nan 0.000 0.405 25 L N -0.238 120.905 121.223 -0.132 0.000 2.079 25 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 25 L C 2.498 179.313 176.870 -0.092 0.000 1.081 25 L CA 0.917 55.679 54.840 -0.129 0.000 0.752 25 L CB -0.539 41.370 42.059 -0.251 0.000 0.896 25 L HN 0.301 nan 8.230 nan 0.000 0.433 26 L N -0.051 121.115 121.223 -0.096 0.000 2.291 26 L HA -0.120 4.220 4.340 -0.001 0.000 0.214 26 L C 2.120 178.970 176.870 -0.033 0.000 1.120 26 L CA 1.613 56.415 54.840 -0.064 0.000 0.799 26 L CB -0.518 41.499 42.059 -0.071 0.000 0.925 26 L HN 0.106 nan 8.230 nan 0.000 0.446 27 K N -0.834 119.544 120.400 -0.037 0.000 2.487 27 K HA 0.142 4.461 4.320 -0.001 0.000 0.192 27 K C -0.111 176.494 176.600 0.008 0.000 1.027 27 K CA 0.032 56.307 56.287 -0.019 0.000 1.054 27 K CB 0.076 32.556 32.500 -0.033 0.000 0.824 27 K HN 0.219 nan 8.250 nan 0.000 0.510 28 L N 0.993 122.226 121.223 0.018 0.000 2.282 28 L HA 0.226 4.565 4.340 -0.001 0.000 0.288 28 L C 0.023 176.952 176.870 0.097 0.000 1.033 28 L CA -0.594 54.272 54.840 0.043 0.000 0.807 28 L CB 1.074 43.145 42.059 0.019 0.000 1.209 28 L HN 0.135 nan 8.230 nan 0.000 0.423 29 H N 3.496 122.564 119.070 -0.003 0.000 2.746 29 H HA 0.229 4.784 4.556 -0.001 0.000 0.269 29 H C -0.373 174.963 175.328 0.013 0.000 1.248 29 H CA -0.524 55.526 56.048 0.004 0.000 1.258 29 H CB 0.791 30.555 29.762 0.003 0.000 1.441 29 H HN 0.742 nan 8.280 nan 0.000 0.508 30 T N 0.942 115.381 114.554 -0.191 0.000 2.881 30 T HA 0.137 4.486 4.350 -0.001 0.000 0.278 30 T C 0.893 175.465 174.700 -0.212 0.000 0.982 30 T CA -0.730 61.283 62.100 -0.145 0.000 0.989 30 T CB 1.687 70.524 68.868 -0.051 0.000 1.058 30 T HN 0.520 nan 8.240 nan 0.000 0.529 31 E N -0.281 119.856 120.200 -0.104 0.000 2.431 31 E HA 0.310 4.659 4.350 -0.001 0.000 0.200 31 E C 0.294 176.880 176.600 -0.022 0.000 0.995 31 E CA 0.341 56.696 56.400 -0.074 0.000 0.915 31 E CB 0.392 30.067 29.700 -0.042 0.000 0.930 31 E HN 0.534 nan 8.360 nan 0.000 0.496 32 K N -0.525 119.873 120.400 -0.002 0.000 2.466 32 K HA 0.695 5.015 4.320 -0.001 0.000 0.260 32 K C -1.262 175.378 176.600 0.066 0.000 1.011 32 K CA -1.039 55.274 56.287 0.043 0.000 0.871 32 K CB 1.940 34.464 32.500 0.040 0.000 1.404 32 K HN 0.003 nan 8.250 nan 0.000 0.450 33 A N 1.634 124.530 122.820 0.126 0.000 2.440 33 A HA 0.273 4.592 4.320 -0.001 0.000 0.251 33 A C -0.109 177.540 177.584 0.109 0.000 1.089 33 A CA -0.097 52.040 52.037 0.168 0.000 0.779 33 A CB -0.395 18.795 19.000 0.317 0.000 1.022 33 A HN 0.603 nan 8.150 nan 0.000 0.492 34 I N 3.802 124.427 120.570 0.093 0.000 2.436 34 I HA 0.056 4.225 4.170 -0.001 0.000 0.289 34 I C 0.023 176.190 176.117 0.083 0.000 1.083 34 I CA 0.244 61.580 61.300 0.060 0.000 1.372 34 I CB 0.460 38.480 38.000 0.033 0.000 1.408 34 I HN 0.515 nan 8.210 nan 0.000 0.516 35 M N 7.372 127.001 119.600 0.047 0.000 2.080 35 M HA 0.376 4.855 4.480 -0.001 0.000 0.350 35 M C -0.702 175.621 176.300 0.038 0.000 1.173 35 M CA -0.547 54.785 55.300 0.053 0.000 1.052 35 M CB 1.246 33.824 32.600 -0.036 0.000 1.577 35 M HN 0.176 nan 8.290 nan 0.000 0.455 36 V N 5.065 125.068 119.914 0.148 0.000 2.407 36 V HA 0.359 4.478 4.120 -0.001 0.000 0.291 36 V C -0.915 175.387 176.094 0.346 0.000 1.018 36 V CA -0.793 61.622 62.300 0.191 0.000 0.842 36 V CB 1.468 33.414 31.823 0.205 0.000 0.996 36 V HN 0.524 nan 8.190 nan 0.000 0.426 37 Y N 4.931 125.276 120.300 0.076 0.000 2.350 37 Y HA 0.515 5.064 4.550 -0.001 0.000 0.340 37 Y C 0.232 176.160 175.900 0.046 0.000 1.006 37 Y CA -1.588 56.542 58.100 0.049 0.000 1.166 37 Y CB 1.178 39.648 38.460 0.016 0.000 1.168 37 Y HN 0.456 nan 8.280 nan 0.000 0.502 38 L N 5.569 126.894 121.223 0.169 0.000 2.255 38 L HA 0.379 4.719 4.340 -0.001 0.000 0.289 38 L C -0.251 176.577 176.870 -0.070 0.000 1.046 38 L CA -0.376 54.504 54.840 0.066 0.000 0.816 38 L CB 0.270 42.366 42.059 0.063 0.000 1.197 38 L HN 0.502 nan 8.230 nan 0.000 0.427 39 N N 2.992 121.649 118.700 -0.071 0.000 2.372 39 N HA 0.812 5.551 4.740 -0.001 0.000 0.291 39 N C -0.064 175.342 175.510 -0.173 0.000 1.024 39 N CA -0.360 52.593 53.050 -0.161 0.000 0.873 39 N CB 2.467 40.923 38.487 -0.053 0.000 1.206 39 N HN 0.770 nan 8.380 nan 0.000 0.486 40 G N 0.777 109.402 108.800 -0.292 0.000 2.340 40 G HA2 0.095 4.054 3.960 -0.001 0.000 0.298 40 G HA3 0.095 4.054 3.960 -0.001 0.000 0.298 40 G C -1.590 173.174 174.900 -0.226 0.000 1.498 40 G CA -0.761 44.246 45.100 -0.156 0.000 0.847 40 G HN 0.309 nan 8.290 nan 0.000 0.594 41 D N -0.147 120.278 120.400 0.042 0.000 2.363 41 D HA 0.283 4.922 4.640 -0.001 0.000 0.240 41 D C 1.161 177.511 176.300 0.083 0.000 1.236 41 D CA -0.018 54.087 54.000 0.175 0.000 0.927 41 D CB 0.647 41.615 40.800 0.281 0.000 1.150 41 D HN 0.371 nan 8.370 nan 0.000 0.458 42 L N 0.495 121.863 121.223 0.242 0.000 2.540 42 L HA 0.156 4.495 4.340 -0.001 0.000 0.276 42 L C 1.719 178.510 176.870 -0.132 0.000 1.212 42 L CA 0.649 55.537 54.840 0.080 0.000 0.893 42 L CB -0.077 41.992 42.059 0.016 0.000 1.138 42 L HN 0.796 nan 8.230 nan 0.000 0.491 43 G N 2.066 110.771 108.800 -0.159 0.000 2.195 43 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.246 43 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.246 43 G C 1.002 175.686 174.900 -0.360 0.000 0.984 43 G CA 0.502 45.453 45.100 -0.249 0.000 0.633 43 G HN 0.852 nan 8.290 nan 0.000 0.525 44 A N -0.067 122.533 122.820 -0.367 0.000 2.019 44 A HA 0.445 4.764 4.320 -0.001 0.000 0.219 44 A C 2.707 180.216 177.584 -0.125 0.000 1.164 44 A CA 2.577 54.443 52.037 -0.285 0.000 0.644 44 A CB -0.488 18.457 19.000 -0.092 0.000 0.805 44 A HN 2.565 nan 8.150 nan 0.000 0.449 45 G N -1.559 107.175 108.800 -0.110 0.000 2.148 45 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.157 45 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.157 45 G C 0.709 175.589 174.900 -0.033 0.000 1.012 45 G CA 0.478 45.541 45.100 -0.062 0.000 0.677 45 G HN 0.475 nan 8.290 nan 0.000 0.506 46 K N -0.168 120.208 120.400 -0.040 0.000 2.063 46 K HA -0.056 4.263 4.320 -0.001 0.000 0.208 46 K C 2.387 179.000 176.600 0.021 0.000 1.048 46 K CA 1.853 58.133 56.287 -0.012 0.000 0.928 46 K CB -0.247 32.224 32.500 -0.048 0.000 0.713 46 K HN 0.285 nan 8.250 nan 0.000 0.442 47 T N 0.493 115.069 114.554 0.037 0.000 2.985 47 T HA -0.054 4.296 4.350 -0.001 0.000 0.266 47 T C 1.858 176.560 174.700 0.003 0.000 1.076 47 T CA 1.266 63.407 62.100 0.068 0.000 1.135 47 T CB -0.111 68.819 68.868 0.103 0.000 0.890 47 T HN 0.246 nan 8.240 nan 0.000 0.480 48 T N 2.402 116.949 114.554 -0.012 0.000 2.857 48 T HA 0.025 4.374 4.350 -0.001 0.000 0.266 48 T C 1.867 176.555 174.700 -0.018 0.000 1.048 48 T CA 0.607 62.691 62.100 -0.027 0.000 1.139 48 T CB -0.327 68.517 68.868 -0.040 0.000 0.874 48 T HN 0.150 nan 8.240 nan 0.000 0.455 49 L N 1.282 122.509 121.223 0.006 0.000 2.046 49 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 49 L C 2.378 179.248 176.870 -0.001 0.000 1.077 49 L CA 1.868 56.740 54.840 0.052 0.000 0.747 49 L CB -1.226 40.898 42.059 0.107 0.000 0.896 49 L HN 0.133 nan 8.230 nan 0.000 0.432 50 T N -0.427 114.080 114.554 -0.079 0.000 2.867 50 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 50 T C 1.975 176.545 174.700 -0.217 0.000 1.057 50 T CA 1.509 63.472 62.100 -0.229 0.000 1.136 50 T CB -0.260 68.311 68.868 -0.495 0.000 0.874 50 T HN 0.380 nan 8.240 nan 0.000 0.466 51 R N 0.643 121.063 120.500 -0.133 0.000 2.075 51 R HA -0.037 4.302 4.340 -0.001 0.000 0.232 51 R C 2.683 178.937 176.300 -0.075 0.000 1.126 51 R CA 1.492 57.531 56.100 -0.102 0.000 0.963 51 R CB -0.629 29.643 30.300 -0.047 0.000 0.858 51 R HN 0.415 nan 8.270 nan 0.000 0.435 52 G N 0.703 109.477 108.800 -0.043 0.000 2.422 52 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.218 52 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.218 52 G C 1.414 176.298 174.900 -0.028 0.000 1.146 52 G CA 0.783 45.877 45.100 -0.011 0.000 0.769 52 G HN 0.235 nan 8.290 nan 0.000 0.547 53 M N -0.209 119.355 119.600 -0.060 0.000 2.059 53 M HA 0.047 4.526 4.480 -0.001 0.000 0.259 53 M C 2.608 178.821 176.300 -0.144 0.000 1.072 53 M CA 1.286 56.523 55.300 -0.106 0.000 1.117 53 M CB -0.482 32.018 32.600 -0.166 0.000 1.320 53 M HN 0.131 nan 8.290 nan 0.000 0.408 54 L N -0.358 120.740 121.223 -0.208 0.000 2.005 54 L HA -0.224 4.116 4.340 -0.001 0.000 0.207 54 L C 2.612 179.435 176.870 -0.078 0.000 1.072 54 L CA 1.443 56.137 54.840 -0.244 0.000 0.744 54 L CB -0.673 41.074 42.059 -0.520 0.000 0.895 54 L HN 0.388 nan 8.230 nan 0.000 0.433 55 Q N -0.370 119.413 119.800 -0.028 0.000 2.167 55 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 55 Q C 2.281 178.287 176.000 0.010 0.000 0.970 55 Q CA 1.233 57.057 55.803 0.036 0.000 0.855 55 Q CB -0.411 28.351 28.738 0.040 0.000 0.911 55 Q HN 0.605 nan 8.270 nan 0.000 0.438 56 G N 2.162 110.956 108.800 -0.009 0.000 2.442 56 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.219 56 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.219 56 G C 1.466 176.356 174.900 -0.016 0.000 1.141 56 G CA 1.019 46.116 45.100 -0.006 0.000 0.763 56 G HN 0.527 nan 8.290 nan 0.000 0.554 57 I N -3.121 117.431 120.570 -0.031 0.000 3.812 57 I HA 0.542 4.712 4.170 -0.001 0.000 0.320 57 I C 1.422 177.532 176.117 -0.012 0.000 1.276 57 I CA 0.506 61.785 61.300 -0.034 0.000 1.164 57 I CB 0.277 38.241 38.000 -0.060 0.000 1.009 57 I HN 0.198 nan 8.210 nan 0.000 0.431 58 G N 1.050 109.854 108.800 0.006 0.000 2.229 58 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.189 58 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.189 58 G C 0.223 175.140 174.900 0.029 0.000 1.000 58 G CA 0.013 45.120 45.100 0.011 0.000 0.663 58 G HN 0.657 nan 8.290 nan 0.000 0.493 59 H N 1.896 120.948 119.070 -0.030 0.000 3.107 59 H HA 0.471 5.026 4.556 -0.001 0.000 0.301 59 H C 0.436 175.768 175.328 0.005 0.000 0.981 59 H CA 1.186 57.231 56.048 -0.005 0.000 1.443 59 H CB 0.373 30.119 29.762 -0.025 0.000 1.479 59 H HN 0.410 nan 8.280 nan 0.000 0.564 60 Q N 4.060 123.552 119.800 -0.513 0.000 2.368 60 Q HA 0.529 4.868 4.340 -0.001 0.000 0.263 60 Q C -0.249 175.458 176.000 -0.488 0.000 1.009 60 Q CA -0.207 55.384 55.803 -0.353 0.000 0.818 60 Q CB 1.945 30.578 28.738 -0.175 0.000 1.239 60 Q HN 1.025 nan 8.270 nan 0.000 0.464 61 G N 2.039 110.669 108.800 -0.284 0.000 2.359 61 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.314 61 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.314 61 G C -1.356 173.638 174.900 0.157 0.000 1.364 61 G CA -1.155 43.900 45.100 -0.074 0.000 0.978 61 G HN 0.436 nan 8.290 nan 0.000 0.615 62 N N -1.037 117.775 118.700 0.187 0.000 2.479 62 N HA 0.340 5.080 4.740 -0.001 0.000 0.257 62 N C 0.053 175.738 175.510 0.291 0.000 1.232 62 N CA 0.058 53.225 53.050 0.194 0.000 0.920 62 N CB 1.663 40.228 38.487 0.131 0.000 1.105 62 N HN 0.422 nan 8.380 nan 0.000 0.444 63 V N 3.586 123.620 119.914 0.200 0.000 2.235 63 V HA 0.115 4.234 4.120 -0.001 0.000 0.266 63 V C 0.118 176.318 176.094 0.176 0.000 1.055 63 V CA -0.722 61.687 62.300 0.180 0.000 0.844 63 V CB 0.008 31.843 31.823 0.020 0.000 1.097 63 V HN 0.473 nan 8.190 nan 0.000 0.453 64 K N 1.719 122.244 120.400 0.210 0.000 2.276 64 K HA 0.379 4.699 4.320 -0.001 0.000 0.283 64 K C 0.480 177.150 176.600 0.117 0.000 1.044 64 K CA -0.096 56.279 56.287 0.147 0.000 0.944 64 K CB 1.296 33.895 32.500 0.164 0.000 1.012 64 K HN 0.418 nan 8.250 nan 0.000 0.472 65 S N 3.003 118.720 115.700 0.028 0.000 2.626 65 S HA -0.001 4.469 4.470 -0.001 0.000 0.303 65 S C -1.746 172.764 174.600 -0.149 0.000 1.256 65 S CA -0.891 57.278 58.200 -0.052 0.000 1.069 65 S CB 0.082 63.211 63.200 -0.118 0.000 0.807 65 S HN 0.410 nan 8.310 nan 0.000 0.500 66 P HA 0.189 nan 4.420 nan 0.000 0.256 66 P C 0.960 178.247 177.300 -0.022 0.000 1.384 66 P CA -0.094 62.965 63.100 -0.068 0.000 0.879 66 P CB 0.017 31.606 31.700 -0.185 0.000 1.403 67 T N -0.469 114.012 114.554 -0.121 0.000 2.760 67 T HA -0.223 4.126 4.350 -0.001 0.000 0.269 67 T C 1.387 176.125 174.700 0.064 0.000 1.047 67 T CA 1.876 63.955 62.100 -0.034 0.000 1.139 67 T CB -0.732 68.068 68.868 -0.113 0.000 0.855 67 T HN 0.270 nan 8.240 nan 0.000 0.471 68 Y N 1.634 121.952 120.300 0.030 0.000 2.230 68 Y HA 0.190 4.739 4.550 -0.001 0.000 0.294 68 Y C 2.615 178.524 175.900 0.015 0.000 1.120 68 Y CA 0.704 58.818 58.100 0.023 0.000 1.129 68 Y CB -1.730 36.739 38.460 0.015 0.000 1.040 68 Y HN 0.231 nan 8.280 nan 0.000 0.519 69 T N -1.728 113.062 114.554 0.393 0.000 3.067 69 T HA 0.163 4.513 4.350 -0.001 0.000 0.261 69 T C 1.423 176.179 174.700 0.094 0.000 1.110 69 T CA 0.958 63.144 62.100 0.142 0.000 1.113 69 T CB -0.119 68.807 68.868 0.096 0.000 0.917 69 T HN 0.306 nan 8.240 nan 0.000 0.499 70 L N -0.861 120.430 121.223 0.113 0.000 2.888 70 L HA -0.129 4.211 4.340 -0.001 0.000 0.410 70 L C 0.005 176.888 176.870 0.022 0.000 0.695 70 L CA 1.663 56.565 54.840 0.103 0.000 3.192 70 L CB -1.412 40.716 42.059 0.115 0.000 0.613 70 L HN 0.439 nan 8.230 nan 0.000 0.765 71 V N 1.283 121.146 119.914 -0.085 0.000 2.888 71 V HA 0.712 4.831 4.120 -0.001 0.000 0.309 71 V C -0.869 175.132 176.094 -0.154 0.000 1.114 71 V CA -0.490 61.628 62.300 -0.303 0.000 0.940 71 V CB 2.066 33.505 31.823 -0.640 0.000 1.021 71 V HN 0.280 nan 8.190 nan 0.000 0.426 72 E N 4.264 124.390 120.200 -0.123 0.000 2.222 72 E HA 0.409 4.758 4.350 -0.001 0.000 0.267 72 E C -1.115 175.402 176.600 -0.138 0.000 0.884 72 E CA -0.518 55.819 56.400 -0.103 0.000 0.764 72 E CB 2.453 32.138 29.700 -0.025 0.000 1.169 72 E HN 0.909 nan 8.360 nan 0.000 0.413 73 E N 2.121 122.145 120.200 -0.294 0.000 2.191 73 E HA 0.509 4.858 4.350 -0.001 0.000 0.274 73 E C -1.162 175.065 176.600 -0.622 0.000 0.948 73 E CA -0.633 55.571 56.400 -0.326 0.000 0.802 73 E CB 1.126 30.721 29.700 -0.175 0.000 1.137 73 E HN 0.317 nan 8.360 nan 0.000 0.397 74 Y N 1.177 121.293 120.300 -0.307 0.000 2.477 74 Y HA 0.330 4.879 4.550 -0.001 0.000 0.347 74 Y C -0.413 175.338 175.900 -0.248 0.000 0.981 74 Y CA -1.213 56.741 58.100 -0.244 0.000 1.033 74 Y CB 2.243 40.536 38.460 -0.279 0.000 1.245 74 Y HN 0.590 nan 8.280 nan 0.000 0.455 75 N N 3.342 122.038 118.700 -0.005 0.000 2.564 75 N HA 0.456 5.195 4.740 -0.001 0.000 0.248 75 N C -1.770 173.750 175.510 0.017 0.000 0.986 75 N CA -0.152 52.878 53.050 -0.032 0.000 0.921 75 N CB 0.270 38.737 38.487 -0.033 0.000 1.136 75 N HN 0.670 nan 8.380 nan 0.000 0.509 76 I N 1.718 122.285 120.570 -0.006 0.000 2.498 76 I HA 0.427 4.596 4.170 -0.001 0.000 0.290 76 I C 0.657 176.766 176.117 -0.012 0.000 1.032 76 I CA -1.157 60.148 61.300 0.009 0.000 1.073 76 I CB 1.934 39.934 38.000 0.001 0.000 1.251 76 I HN 0.578 nan 8.210 nan 0.000 0.426 77 A N 4.661 127.478 122.820 -0.005 0.000 2.500 77 A HA -0.100 4.220 4.320 -0.001 0.000 0.296 77 A C 1.498 179.072 177.584 -0.018 0.000 1.469 77 A CA 1.217 53.245 52.037 -0.015 0.000 0.793 77 A CB -1.798 17.188 19.000 -0.023 0.000 1.042 77 A HN 1.885 nan 8.150 nan 0.000 0.409 78 G N -2.173 106.619 108.800 -0.013 0.000 2.199 78 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.254 78 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.254 78 G C 0.170 175.069 174.900 -0.002 0.000 0.982 78 G CA 0.972 46.066 45.100 -0.010 0.000 0.632 78 G HN 1.033 nan 8.290 nan 0.000 0.529 79 K N 0.247 120.637 120.400 -0.016 0.000 2.259 79 K HA 0.616 4.935 4.320 -0.001 0.000 0.252 79 K C 0.167 176.720 176.600 -0.078 0.000 0.936 79 K CA -1.010 55.265 56.287 -0.021 0.000 0.810 79 K CB 0.828 33.315 32.500 -0.022 0.000 1.143 79 K HN 0.032 nan 8.250 nan 0.000 0.427 80 M N 3.814 123.348 119.600 -0.110 0.000 2.185 80 M HA 0.347 4.826 4.480 -0.001 0.000 0.357 80 M C -0.074 175.995 176.300 -0.385 0.000 1.260 80 M CA -0.064 55.057 55.300 -0.297 0.000 1.124 80 M CB -0.019 32.382 32.600 -0.331 0.000 1.600 80 M HN 0.426 nan 8.290 nan 0.000 0.467 81 I N 3.724 124.007 120.570 -0.479 0.000 2.466 81 I HA 0.310 4.480 4.170 -0.001 0.000 0.289 81 I C -1.361 174.498 176.117 -0.430 0.000 1.026 81 I CA -0.708 60.395 61.300 -0.327 0.000 1.078 81 I CB 1.666 39.564 38.000 -0.170 0.000 1.249 81 I HN 0.478 nan 8.210 nan 0.000 0.429 82 Y N 4.311 124.654 120.300 0.071 0.000 2.328 82 Y HA 0.320 4.870 4.550 -0.001 0.000 0.337 82 Y C 0.109 176.153 175.900 0.241 0.000 0.966 82 Y CA -0.598 57.524 58.100 0.037 0.000 1.136 82 Y CB 0.902 39.355 38.460 -0.010 0.000 1.170 82 Y HN 0.474 nan 8.280 nan 0.000 0.470 83 H N 4.759 123.939 119.070 0.184 0.000 2.597 83 H HA 0.385 4.940 4.556 -0.001 0.000 0.303 83 H C -1.399 174.010 175.328 0.134 0.000 1.057 83 H CA -0.652 55.520 56.048 0.208 0.000 1.261 83 H CB 0.419 30.294 29.762 0.189 0.000 1.397 83 H HN 0.522 nan 8.280 nan 0.000 0.461 84 F N 2.785 122.898 119.950 0.272 0.000 2.425 84 F HA 0.177 4.704 4.527 -0.001 0.000 0.331 84 F C 0.293 176.131 175.800 0.062 0.000 1.085 84 F CA -0.685 57.401 58.000 0.143 0.000 1.028 84 F CB 1.530 40.659 39.000 0.216 0.000 1.177 84 F HN 0.548 nan 8.300 nan 0.000 0.487 85 D N 2.833 123.361 120.400 0.214 0.000 2.358 85 D HA 0.220 4.859 4.640 -0.001 0.000 0.253 85 D C -0.421 176.045 176.300 0.277 0.000 1.288 85 D CA -0.277 53.861 54.000 0.231 0.000 0.950 85 D CB 1.029 41.906 40.800 0.128 0.000 1.197 85 D HN 0.235 nan 8.370 nan 0.000 0.550 86 L N 3.942 125.359 121.223 0.324 0.000 2.645 86 L HA 0.108 4.447 4.340 -0.001 0.000 0.234 86 L C 1.343 178.330 176.870 0.195 0.000 1.165 86 L CA 0.081 55.065 54.840 0.241 0.000 0.944 86 L CB -1.581 40.597 42.059 0.198 0.000 1.149 86 L HN 0.505 nan 8.230 nan 0.000 0.446 87 Y N 0.837 121.170 120.300 0.054 0.000 2.165 87 Y HA -0.243 4.307 4.550 -0.001 0.000 0.286 87 Y C 2.164 177.966 175.900 -0.163 0.000 1.155 87 Y CA 1.794 59.755 58.100 -0.232 0.000 1.164 87 Y CB 0.103 38.346 38.460 -0.362 0.000 0.978 87 Y HN 0.158 nan 8.280 nan 0.000 0.513 88 R N -0.347 120.147 120.500 -0.009 0.000 2.359 88 R HA 0.137 4.476 4.340 -0.001 0.000 0.231 88 R C -0.292 175.982 176.300 -0.043 0.000 0.913 88 R CA -0.355 55.706 56.100 -0.066 0.000 1.075 88 R CB -0.074 30.245 30.300 0.031 0.000 1.087 88 R HN 0.102 nan 8.270 nan 0.000 0.515 89 L N 1.013 122.225 121.223 -0.018 0.000 2.534 89 L HA 0.017 4.356 4.340 -0.001 0.000 0.271 89 L C 1.187 178.033 176.870 -0.039 0.000 1.178 89 L CA 0.267 55.108 54.840 0.000 0.000 0.907 89 L CB 0.790 42.865 42.059 0.028 0.000 1.164 89 L HN 0.112 nan 8.230 nan 0.000 0.482 90 A N 3.799 126.604 122.820 -0.025 0.000 1.855 90 A HA -0.018 4.302 4.320 -0.001 0.000 0.215 90 A C 0.404 177.972 177.584 -0.027 0.000 1.191 90 A CA 1.262 53.278 52.037 -0.035 0.000 0.613 90 A CB -0.217 18.772 19.000 -0.018 0.000 0.829 90 A HN 0.748 nan 8.150 nan 0.000 0.442 91 D N -2.369 118.027 120.400 -0.006 0.000 2.863 91 D HA 0.374 5.014 4.640 -0.001 0.000 0.245 91 D C -2.242 174.063 176.300 0.008 0.000 1.211 91 D CA -1.470 52.530 54.000 0.000 0.000 0.888 91 D CB 1.597 42.403 40.800 0.011 0.000 1.483 91 D HN -0.175 nan 8.370 nan 0.000 0.533 92 P HA -0.230 nan 4.420 nan 0.000 0.218 92 P C 1.278 178.572 177.300 -0.010 0.000 1.154 92 P CA 1.238 64.334 63.100 -0.006 0.000 0.872 92 P CB 0.608 32.301 31.700 -0.013 0.000 0.790 93 E N -0.112 120.090 120.200 0.003 0.000 2.114 93 E HA -0.290 4.059 4.350 -0.001 0.000 0.199 93 E C 1.789 178.406 176.600 0.029 0.000 1.008 93 E CA 1.198 57.605 56.400 0.013 0.000 0.810 93 E CB -0.369 29.374 29.700 0.072 0.000 0.739 93 E HN 0.010 nan 8.360 nan 0.000 0.456 94 E N 0.595 120.828 120.200 0.055 0.000 2.396 94 E HA -0.130 4.219 4.350 -0.001 0.000 0.200 94 E C 1.789 178.418 176.600 0.049 0.000 1.023 94 E CA 0.295 56.742 56.400 0.077 0.000 0.857 94 E CB -0.175 29.560 29.700 0.059 0.000 0.775 94 E HN 0.416 nan 8.360 nan 0.000 0.525 95 L N -0.327 120.898 121.223 0.004 0.000 2.127 95 L HA -0.067 4.272 4.340 -0.001 0.000 0.203 95 L C 2.289 179.104 176.870 -0.091 0.000 1.080 95 L CA 1.032 55.869 54.840 -0.006 0.000 0.768 95 L CB -0.123 41.934 42.059 -0.003 0.000 0.924 95 L HN 0.126 nan 8.230 nan 0.000 0.444 96 E N -0.130 119.925 120.200 -0.241 0.000 2.160 96 E HA -0.241 4.108 4.350 -0.001 0.000 0.195 96 E C 1.131 177.323 176.600 -0.680 0.000 0.991 96 E CA 1.517 57.599 56.400 -0.529 0.000 0.810 96 E CB 0.050 29.249 29.700 -0.835 0.000 0.742 96 E HN 0.472 nan 8.360 nan 0.000 0.466 97 F N -0.302 119.648 119.950 0.000 0.000 2.639 97 F HA 0.331 4.857 4.527 -0.001 0.000 0.302 97 F C 0.415 176.198 175.800 -0.029 0.000 1.097 97 F CA -0.169 57.822 58.000 -0.014 0.000 1.294 97 F CB 0.157 39.151 39.000 -0.011 0.000 1.027 97 F HN -0.109 nan 8.300 nan 0.000 0.550 98 M N -0.744 118.885 119.600 0.048 0.000 2.371 98 M HA 0.351 4.830 4.480 -0.001 0.000 0.301 98 M C 1.673 177.919 176.300 -0.089 0.000 1.173 98 M CA -0.196 55.103 55.300 -0.001 0.000 1.020 98 M CB 0.435 33.036 32.600 0.002 0.000 1.490 98 M HN 0.120 nan 8.290 nan 0.000 0.485 99 G N 1.000 109.702 108.800 -0.163 0.000 2.959 99 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.203 99 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.203 99 G C 1.030 175.587 174.900 -0.572 0.000 1.176 99 G CA 0.123 45.035 45.100 -0.313 0.000 0.860 99 G HN 0.828 nan 8.290 nan 0.000 0.507 100 I N -2.287 118.003 120.570 -0.467 0.000 3.055 100 I HA -0.170 4.000 4.170 -0.001 0.000 0.277 100 I C 2.334 178.060 176.117 -0.653 0.000 1.306 100 I CA 0.324 61.250 61.300 -0.625 0.000 1.426 100 I CB -0.283 37.555 38.000 -0.270 0.000 1.081 100 I HN 0.110 nan 8.210 nan 0.000 0.502 101 R N 2.180 122.425 120.500 -0.425 0.000 2.205 101 R HA -0.183 4.157 4.340 -0.001 0.000 0.221 101 R C 1.727 177.914 176.300 -0.189 0.000 1.101 101 R CA 2.348 58.309 56.100 -0.233 0.000 0.869 101 R CB -1.073 29.129 30.300 -0.162 0.000 0.815 101 R HN 0.508 nan 8.270 nan 0.000 0.434 102 D N 0.018 120.325 120.400 -0.156 0.000 2.311 102 D HA -0.154 4.486 4.640 -0.001 0.000 0.212 102 D C 1.916 178.291 176.300 0.126 0.000 0.972 102 D CA 1.098 55.112 54.000 0.023 0.000 0.887 102 D CB -0.207 40.649 40.800 0.093 0.000 0.915 102 D HN 0.308 nan 8.370 nan 0.000 0.497 103 Y N 0.161 120.220 120.300 -0.401 0.000 2.163 103 Y HA -0.097 4.453 4.550 -0.001 0.000 0.288 103 Y C 2.120 177.904 175.900 -0.194 0.000 1.136 103 Y CA 0.205 57.952 58.100 -0.589 0.000 1.147 103 Y CB -1.023 36.810 38.460 -1.045 0.000 0.987 103 Y HN -0.044 nan 8.280 nan 0.000 0.509 104 F N -0.927 119.121 119.950 0.164 0.000 2.743 104 F HA 0.077 4.603 4.527 -0.001 0.000 0.297 104 F C 1.581 177.433 175.800 0.087 0.000 1.131 104 F CA 0.016 58.083 58.000 0.113 0.000 1.426 104 F CB -0.978 38.053 39.000 0.052 0.000 1.116 104 F HN -0.019 nan 8.300 nan 0.000 0.583 105 N N -1.122 117.702 118.700 0.207 0.000 2.336 105 N HA 0.010 4.750 4.740 -0.001 0.000 0.189 105 N C 0.562 176.140 175.510 0.113 0.000 1.113 105 N CA 0.334 53.466 53.050 0.137 0.000 0.858 105 N CB 0.360 38.902 38.487 0.091 0.000 0.970 105 N HN 0.045 nan 8.380 nan 0.000 0.471 106 T N -1.564 113.073 114.554 0.139 0.000 2.807 106 T HA 0.102 4.451 4.350 -0.001 0.000 0.277 106 T C -1.083 173.669 174.700 0.087 0.000 1.006 106 T CA -0.689 61.474 62.100 0.105 0.000 1.006 106 T CB 1.017 69.962 68.868 0.127 0.000 1.274 106 T HN -0.128 nan 8.240 nan 0.000 0.569 107 D N 1.599 122.018 120.400 0.033 0.000 2.736 107 D HA 0.193 4.832 4.640 -0.001 0.000 0.228 107 D C 0.164 176.496 176.300 0.053 0.000 1.077 107 D CA 0.025 54.016 54.000 -0.016 0.000 1.096 107 D CB -0.651 40.094 40.800 -0.091 0.000 1.138 107 D HN 0.478 nan 8.370 nan 0.000 0.461 108 S N 0.198 115.958 115.700 0.100 0.000 2.751 108 S HA 0.670 5.140 4.470 -0.001 0.000 0.310 108 S C -0.224 174.444 174.600 0.114 0.000 1.128 108 S CA -0.998 57.271 58.200 0.116 0.000 0.931 108 S CB 1.311 64.663 63.200 0.253 0.000 1.177 108 S HN 0.136 nan 8.310 nan 0.000 0.530 109 I N 0.675 121.299 120.570 0.090 0.000 2.406 109 I HA 0.399 4.568 4.170 -0.001 0.000 0.290 109 I C -1.030 175.213 176.117 0.210 0.000 0.999 109 I CA -0.550 60.802 61.300 0.086 0.000 1.124 109 I CB 1.644 39.626 38.000 -0.031 0.000 1.289 109 I HN 0.623 nan 8.210 nan 0.000 0.441 110 C N 7.139 126.612 119.300 0.289 0.000 2.298 110 C HA 0.544 5.003 4.460 -0.001 0.000 0.323 110 C C 0.063 175.265 174.990 0.354 0.000 1.284 110 C CA -0.694 58.598 59.018 0.457 0.000 1.577 110 C CB 0.298 28.388 27.740 0.583 0.000 2.249 110 C HN 0.540 nan 8.230 nan 0.000 0.497 111 L N 5.204 126.660 121.223 0.388 0.000 2.276 111 L HA 0.579 4.918 4.340 -0.001 0.000 0.286 111 L C -0.495 176.636 176.870 0.435 0.000 1.024 111 L CA -0.162 54.859 54.840 0.302 0.000 0.826 111 L CB 0.690 42.834 42.059 0.140 0.000 1.211 111 L HN 0.570 nan 8.230 nan 0.000 0.422 112 I N 3.001 123.768 120.570 0.330 0.000 2.362 112 I HA 0.265 4.435 4.170 -0.001 0.000 0.289 112 I C -0.001 176.215 176.117 0.165 0.000 0.994 112 I CA -0.388 61.071 61.300 0.264 0.000 1.158 112 I CB 1.697 39.719 38.000 0.036 0.000 1.315 112 I HN 0.557 nan 8.210 nan 0.000 0.451 113 E N 5.278 125.602 120.200 0.207 0.000 2.249 113 E HA 0.173 4.522 4.350 -0.001 0.000 0.280 113 E C -1.096 175.603 176.600 0.166 0.000 1.016 113 E CA -0.582 55.868 56.400 0.083 0.000 0.830 113 E CB 0.720 30.509 29.700 0.150 0.000 1.081 113 E HN 0.540 nan 8.360 nan 0.000 0.395 114 W N 1.562 122.904 121.300 0.071 0.000 5.361 114 W HA -0.264 4.396 4.660 -0.001 0.000 0.385 114 W C 1.571 178.072 176.519 -0.031 0.000 1.458 114 W CA 0.457 57.839 57.345 0.062 0.000 0.922 114 W CB -2.238 27.319 29.460 0.162 0.000 2.606 114 W HN 0.644 nan 8.180 nan 0.000 1.450 115 S N -0.823 114.851 115.700 -0.044 0.000 2.402 115 S HA -0.328 4.141 4.470 -0.001 0.000 0.233 115 S C 1.559 176.070 174.600 -0.148 0.000 1.030 115 S CA 1.733 59.763 58.200 -0.283 0.000 1.003 115 S CB -0.368 62.289 63.200 -0.905 0.000 0.813 115 S HN 0.663 nan 8.310 nan 0.000 0.477 116 E N 1.626 121.824 120.200 -0.003 0.000 2.160 116 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 116 E C 1.455 178.075 176.600 0.034 0.000 0.991 116 E CA 0.843 57.264 56.400 0.034 0.000 0.810 116 E CB -0.371 29.389 29.700 0.100 0.000 0.742 116 E HN 0.394 nan 8.360 nan 0.000 0.466 117 K N 0.842 121.281 120.400 0.065 0.000 2.520 117 K HA -0.042 4.277 4.320 -0.001 0.000 0.197 117 K C 1.127 177.729 176.600 0.003 0.000 1.043 117 K CA 0.894 57.197 56.287 0.026 0.000 0.944 117 K CB -0.126 32.392 32.500 0.031 0.000 0.770 117 K HN 0.244 nan 8.250 nan 0.000 0.480 118 G N 0.989 109.778 108.800 -0.019 0.000 4.956 118 G HA2 0.074 4.033 3.960 -0.001 0.000 0.290 118 G HA3 0.074 4.033 3.960 -0.001 0.000 0.290 118 G C 0.642 175.513 174.900 -0.048 0.000 1.352 118 G CA -0.429 44.651 45.100 -0.034 0.000 0.983 118 G HN -0.152 nan 8.290 nan 0.000 0.581 119 Q N 1.131 120.914 119.800 -0.028 0.000 1.910 119 Q HA -0.203 4.137 4.340 -0.001 0.000 0.241 119 Q C 2.271 178.259 176.000 -0.021 0.000 1.057 119 Q CA 2.412 58.205 55.803 -0.018 0.000 0.898 119 Q CB -0.721 28.013 28.738 -0.007 0.000 1.016 119 Q HN 0.514 nan 8.270 nan 0.000 0.424 120 G N -1.696 107.089 108.800 -0.025 0.000 3.126 120 G HA2 0.215 4.175 3.960 -0.001 0.000 0.224 120 G HA3 0.215 4.175 3.960 -0.001 0.000 0.224 120 G C 1.155 176.026 174.900 -0.048 0.000 1.142 120 G CA -0.070 45.012 45.100 -0.029 0.000 0.759 120 G HN 0.137 nan 8.290 nan 0.000 0.550 121 I N 1.696 122.229 120.570 -0.062 0.000 2.130 121 I HA 0.094 4.264 4.170 -0.001 0.000 0.234 121 I C 1.687 177.745 176.117 -0.098 0.000 1.067 121 I CA 0.079 61.335 61.300 -0.073 0.000 1.339 121 I CB -0.838 37.124 38.000 -0.063 0.000 1.073 121 I HN 0.156 nan 8.210 nan 0.000 0.405 122 L N 1.489 122.618 121.223 -0.157 0.000 2.461 122 L HA 0.328 4.668 4.340 -0.001 0.000 0.272 122 L C -2.103 174.600 176.870 -0.278 0.000 1.197 122 L CA -1.640 52.976 54.840 -0.374 0.000 0.836 122 L CB -0.988 40.794 42.059 -0.461 0.000 1.105 122 L HN 0.049 nan 8.230 nan 0.000 0.477 123 P HA 0.037 nan 4.420 nan 0.000 0.271 123 P C -0.875 176.360 177.300 -0.108 0.000 1.238 123 P CA -0.242 62.733 63.100 -0.208 0.000 0.794 123 P CB 0.268 31.828 31.700 -0.233 0.000 0.959 124 E N -0.123 120.017 120.200 -0.100 0.000 2.413 124 E HA 0.365 4.715 4.350 -0.001 0.000 0.263 124 E C 0.048 176.473 176.600 -0.292 0.000 1.015 124 E CA -0.708 55.612 56.400 -0.133 0.000 0.916 124 E CB -0.108 29.528 29.700 -0.107 0.000 0.947 124 E HN 0.462 nan 8.360 nan 0.000 0.440 125 A N 3.082 125.504 122.820 -0.664 0.000 2.462 125 A HA -0.003 4.316 4.320 -0.001 0.000 0.243 125 A C 0.421 177.797 177.584 -0.347 0.000 1.076 125 A CA -0.285 51.272 52.037 -0.799 0.000 0.773 125 A CB 0.215 18.352 19.000 -1.439 0.000 1.010 125 A HN 0.814 nan 8.150 nan 0.000 0.493 126 D N 0.863 121.143 120.400 -0.200 0.000 2.162 126 D HA 0.064 4.704 4.640 -0.001 0.000 0.203 126 D C 0.169 176.431 176.300 -0.063 0.000 0.967 126 D CA 1.451 55.397 54.000 -0.090 0.000 0.840 126 D CB 0.198 40.985 40.800 -0.022 0.000 0.972 126 D HN 0.532 nan 8.370 nan 0.000 0.482 127 I N 1.334 121.868 120.570 -0.059 0.000 2.569 127 I HA 0.131 4.300 4.170 -0.001 0.000 0.290 127 I C -1.225 174.876 176.117 -0.027 0.000 1.088 127 I CA -0.822 60.478 61.300 -0.000 0.000 1.047 127 I CB 2.769 40.853 38.000 0.140 0.000 1.237 127 I HN -0.265 nan 8.210 nan 0.000 0.421 128 L N 7.001 128.206 121.223 -0.030 0.000 2.275 128 L HA 0.445 4.784 4.340 -0.001 0.000 0.288 128 L C -0.212 176.673 176.870 0.026 0.000 1.046 128 L CA -0.526 54.319 54.840 0.009 0.000 0.805 128 L CB 1.563 43.621 42.059 -0.002 0.000 1.193 128 L HN 0.219 nan 8.230 nan 0.000 0.426 129 V N 4.400 124.353 119.914 0.065 0.000 2.275 129 V HA 0.398 4.517 4.120 -0.001 0.000 0.272 129 V C -0.209 175.894 176.094 0.015 0.000 1.028 129 V CA -0.863 61.458 62.300 0.034 0.000 0.810 129 V CB 0.898 32.779 31.823 0.096 0.000 1.043 129 V HN 0.635 nan 8.190 nan 0.000 0.453 130 N N 5.384 124.076 118.700 -0.014 0.000 2.426 130 N HA 0.517 5.256 4.740 -0.001 0.000 0.257 130 N C -0.569 174.927 175.510 -0.025 0.000 1.002 130 N CA -0.148 52.892 53.050 -0.017 0.000 0.942 130 N CB 1.834 40.311 38.487 -0.016 0.000 1.112 130 N HN 0.551 nan 8.380 nan 0.000 0.499 131 I N 1.512 122.076 120.570 -0.011 0.000 2.330 131 I HA 0.253 4.423 4.170 -0.001 0.000 0.289 131 I C -0.119 176.043 176.117 0.075 0.000 1.001 131 I CA -0.727 60.579 61.300 0.010 0.000 1.193 131 I CB 1.136 39.140 38.000 0.007 0.000 1.345 131 I HN 0.122 nan 8.210 nan 0.000 0.461 132 D N 5.337 125.780 120.400 0.071 0.000 2.272 132 D HA 0.517 5.157 4.640 -0.001 0.000 0.247 132 D C -0.978 175.425 176.300 0.172 0.000 0.990 132 D CA 0.026 54.076 54.000 0.083 0.000 0.931 132 D CB 1.833 42.627 40.800 -0.011 0.000 1.195 132 D HN 0.385 nan 8.370 nan 0.000 0.477 133 Y N -1.037 119.291 120.300 0.048 0.000 2.553 133 Y HA 0.688 5.237 4.550 -0.001 0.000 0.347 133 Y C -1.687 174.300 175.900 0.146 0.000 1.019 133 Y CA -1.464 56.676 58.100 0.068 0.000 1.032 133 Y CB 1.349 39.822 38.460 0.022 0.000 1.284 133 Y HN 0.333 nan 8.280 nan 0.000 0.466 134 Y N 2.768 123.149 120.300 0.134 0.000 2.348 134 Y HA 0.407 4.957 4.550 -0.001 0.000 0.321 134 Y C 0.081 176.045 175.900 0.107 0.000 1.163 134 Y CA -0.871 57.278 58.100 0.081 0.000 1.070 134 Y CB 0.998 39.469 38.460 0.018 0.000 1.250 134 Y HN 0.987 nan 8.280 nan 0.000 0.425 135 D N 1.956 122.132 120.400 -0.373 0.000 3.574 135 D HA -0.297 4.343 4.640 -0.001 0.000 0.153 135 D C 0.037 176.334 176.300 -0.004 0.000 0.965 135 D CA 2.372 56.259 54.000 -0.188 0.000 1.047 135 D CB -0.308 40.413 40.800 -0.132 0.000 0.492 135 D HN 0.793 nan 8.370 nan 0.000 0.492 136 D N 0.466 120.889 120.400 0.038 0.000 2.427 136 D HA 0.497 5.137 4.640 -0.001 0.000 0.224 136 D C -0.155 176.174 176.300 0.048 0.000 1.157 136 D CA 0.524 54.545 54.000 0.035 0.000 0.828 136 D CB -0.087 40.726 40.800 0.021 0.000 0.974 136 D HN 0.437 nan 8.370 nan 0.000 0.498 137 A N 0.552 123.435 122.820 0.105 0.000 2.320 137 A HA 0.775 5.094 4.320 -0.001 0.000 0.334 137 A C 0.227 177.869 177.584 0.096 0.000 1.147 137 A CA -0.597 51.488 52.037 0.079 0.000 0.820 137 A CB 1.781 20.902 19.000 0.201 0.000 1.218 137 A HN -0.109 nan 8.150 nan 0.000 0.482 138 R N 0.529 121.028 120.500 -0.001 0.000 2.836 138 R HA 0.514 4.853 4.340 -0.001 0.000 0.269 138 R C -1.612 174.697 176.300 0.015 0.000 1.010 138 R CA -0.886 55.233 56.100 0.031 0.000 0.930 138 R CB 1.717 32.002 30.300 -0.025 0.000 1.218 138 R HN 0.756 nan 8.270 nan 0.000 0.473 139 N N 1.022 119.743 118.700 0.035 0.000 2.519 139 N HA 0.427 5.166 4.740 -0.001 0.000 0.286 139 N C -1.290 174.191 175.510 -0.048 0.000 1.079 139 N CA -0.314 52.753 53.050 0.028 0.000 0.878 139 N CB 0.942 39.469 38.487 0.067 0.000 1.375 139 N HN 0.502 nan 8.380 nan 0.000 0.514 140 I N 1.124 121.618 120.570 -0.128 0.000 2.493 140 I HA 0.391 4.560 4.170 -0.001 0.000 0.298 140 I C 0.018 176.045 176.117 -0.151 0.000 0.998 140 I CA -0.814 60.388 61.300 -0.164 0.000 1.137 140 I CB 2.017 39.832 38.000 -0.310 0.000 1.310 140 I HN 0.435 nan 8.210 nan 0.000 0.445 141 E N 6.387 126.520 120.200 -0.112 0.000 2.199 141 E HA 0.511 4.860 4.350 -0.001 0.000 0.265 141 E C -1.645 174.889 176.600 -0.110 0.000 0.882 141 E CA -0.641 55.694 56.400 -0.108 0.000 0.759 141 E CB 1.564 31.221 29.700 -0.071 0.000 1.148 141 E HN 0.489 nan 8.360 nan 0.000 0.412 142 L N 5.901 127.038 121.223 -0.143 0.000 2.275 142 L HA 0.507 4.846 4.340 -0.001 0.000 0.288 142 L C -0.275 176.539 176.870 -0.094 0.000 1.046 142 L CA -0.731 54.022 54.840 -0.145 0.000 0.805 142 L CB 1.051 42.958 42.059 -0.253 0.000 1.193 142 L HN 0.547 nan 8.230 nan 0.000 0.426 143 I N 3.031 123.565 120.570 -0.061 0.000 2.410 143 I HA 0.399 4.568 4.170 -0.001 0.000 0.286 143 I C 0.288 176.384 176.117 -0.036 0.000 1.009 143 I CA -0.466 60.807 61.300 -0.044 0.000 1.111 143 I CB 1.943 39.922 38.000 -0.035 0.000 1.262 143 I HN 0.642 nan 8.210 nan 0.000 0.443 144 A N 5.655 128.460 122.820 -0.025 0.000 2.388 144 A HA 0.347 4.667 4.320 -0.001 0.000 0.257 144 A C 0.500 178.067 177.584 -0.029 0.000 1.095 144 A CA -0.010 52.018 52.037 -0.015 0.000 0.791 144 A CB 0.527 19.528 19.000 0.003 0.000 1.029 144 A HN 0.847 nan 8.150 nan 0.000 0.489 145 Q N 0.191 119.966 119.800 -0.041 0.000 2.189 145 Q HA 0.156 4.495 4.340 -0.001 0.000 0.223 145 Q C -0.059 175.917 176.000 -0.041 0.000 0.828 145 Q CA 0.261 56.033 55.803 -0.051 0.000 0.967 145 Q CB 1.046 29.732 28.738 -0.087 0.000 1.139 145 Q HN 0.737 nan 8.270 nan 0.000 0.497 146 T N -1.107 113.430 114.554 -0.029 0.000 2.864 146 T HA 0.235 4.585 4.350 -0.001 0.000 0.299 146 T C 0.159 174.856 174.700 -0.005 0.000 1.166 146 T CA -0.544 61.543 62.100 -0.020 0.000 1.007 146 T CB 1.303 70.156 68.868 -0.026 0.000 1.219 146 T HN 0.084 nan 8.240 nan 0.000 0.506 147 N N 0.746 119.445 118.700 -0.002 0.000 2.149 147 N HA -0.123 4.616 4.740 -0.001 0.000 0.188 147 N C 1.702 177.220 175.510 0.014 0.000 1.019 147 N CA 0.798 53.852 53.050 0.006 0.000 0.857 147 N CB -0.051 38.438 38.487 0.005 0.000 0.997 147 N HN 0.324 nan 8.380 nan 0.000 0.426 148 L N 1.291 122.521 121.223 0.012 0.000 2.056 148 L HA 0.033 4.373 4.340 -0.001 0.000 0.207 148 L C 2.241 179.134 176.870 0.038 0.000 1.078 148 L CA 1.487 56.340 54.840 0.022 0.000 0.749 148 L CB -0.985 41.083 42.059 0.016 0.000 0.901 148 L HN 0.055 nan 8.230 nan 0.000 0.433 149 G N -0.684 108.135 108.800 0.033 0.000 2.440 149 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 149 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 149 G C 1.705 176.640 174.900 0.058 0.000 1.154 149 G CA 0.890 46.020 45.100 0.050 0.000 0.767 149 G HN 0.409 nan 8.290 nan 0.000 0.552 150 K N 0.197 120.620 120.400 0.038 0.000 2.148 150 K HA -0.019 4.300 4.320 -0.001 0.000 0.204 150 K C 2.319 178.951 176.600 0.053 0.000 1.050 150 K CA 0.817 57.127 56.287 0.039 0.000 0.942 150 K CB -0.093 32.420 32.500 0.022 0.000 0.724 150 K HN 0.167 nan 8.250 nan 0.000 0.446 151 N N 1.118 119.847 118.700 0.049 0.000 2.188 151 N HA -0.105 4.635 4.740 -0.001 0.000 0.184 151 N C 1.750 177.303 175.510 0.072 0.000 1.018 151 N CA 0.923 54.003 53.050 0.050 0.000 0.858 151 N CB -0.025 38.483 38.487 0.034 0.000 0.989 151 N HN 0.107 nan 8.380 nan 0.000 0.426 152 I N 1.600 122.229 120.570 0.098 0.000 2.226 152 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 152 I C 2.235 178.497 176.117 0.241 0.000 1.100 152 I CA 0.845 62.232 61.300 0.145 0.000 1.374 152 I CB -0.656 37.473 38.000 0.215 0.000 1.057 152 I HN 0.080 nan 8.210 nan 0.000 0.413 153 I N 0.166 120.877 120.570 0.235 0.000 2.252 153 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 153 I C 2.769 179.046 176.117 0.267 0.000 1.102 153 I CA 1.348 62.813 61.300 0.274 0.000 1.385 153 I CB -0.338 37.718 38.000 0.093 0.000 1.064 153 I HN 0.211 nan 8.210 nan 0.000 0.414 154 S N 1.027 116.817 115.700 0.149 0.000 2.400 154 S HA -0.203 4.266 4.470 -0.001 0.000 0.232 154 S C 2.138 176.805 174.600 0.112 0.000 1.025 154 S CA 1.441 59.706 58.200 0.108 0.000 0.993 154 S CB -0.190 63.048 63.200 0.064 0.000 0.808 154 S HN 0.472 nan 8.310 nan 0.000 0.478 155 A N -0.150 122.726 122.820 0.094 0.000 2.067 155 A HA 0.139 4.458 4.320 -0.001 0.000 0.219 155 A C 1.714 179.285 177.584 -0.022 0.000 1.158 155 A CA 0.938 52.976 52.037 0.000 0.000 0.661 155 A CB -0.857 18.097 19.000 -0.077 0.000 0.801 155 A HN 0.629 nan 8.150 nan 0.000 0.452 156 F N 0.246 120.198 119.950 0.003 0.000 2.407 156 F HA -0.041 4.485 4.527 -0.001 0.000 0.299 156 F C 1.874 177.687 175.800 0.022 0.000 1.097 156 F CA 1.470 59.473 58.000 0.005 0.000 1.422 156 F CB 0.207 39.213 39.000 0.010 0.000 1.067 156 F HN 0.104 nan 8.300 nan 0.000 0.539 157 S N -0.852 114.969 115.700 0.201 0.000 2.602 157 S HA 0.104 4.573 4.470 -0.001 0.000 0.240 157 S C 0.280 174.925 174.600 0.075 0.000 0.992 157 S CA -0.663 57.612 58.200 0.125 0.000 0.971 157 S CB -0.940 62.322 63.200 0.104 0.000 0.855 157 S HN 0.462 nan 8.310 nan 0.000 0.481 158 N N 0.000 118.735 118.700 0.058 0.000 1.763 158 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 158 N CA 0.000 53.069 53.050 0.031 0.000 0.885 158 N CB 0.000 38.498 38.487 0.019 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667