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 1z0k_1_C DATA FIRST_RESID 5 DATA SEQUENCE YDFLFKFLVI GNAGTGKSCL LHQFIEKKFK DDSNHTIGVE FGSKIINVGG DATA SEQUENCE KYVKLQIWDT AGLERFRSVT RSYYRGAAGA LLVYDITSRE TYNALTNWLT DATA SEQUENCE DARMLASQNI VIILCGNKKD LDADREVTFL EASRFAQENE LMFLETSALT DATA SEQUENCE GEDVEEAFVQ CARKILNK 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.854 175.900 -0.076 0.000 1.272 5 Y CA 0.000 58.075 58.100 -0.041 0.000 1.940 5 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 6 D N 0.566 121.058 120.400 0.153 0.000 2.277 6 D HA 0.187 4.833 4.640 0.011 0.000 0.209 6 D C -0.559 175.431 176.300 -0.517 0.000 0.970 6 D CA 1.394 55.283 54.000 -0.186 0.000 0.874 6 D CB 0.526 41.252 40.800 -0.123 0.000 0.982 6 D HN 0.294 nan 8.370 nan 0.000 0.504 7 F N -0.080 119.924 119.950 0.089 0.000 2.613 7 F HA 0.462 4.995 4.527 0.010 0.000 0.310 7 F C -0.622 174.942 175.800 -0.393 0.000 1.085 7 F CA -1.003 56.904 58.000 -0.156 0.000 0.945 7 F CB 2.340 41.073 39.000 -0.444 0.000 1.298 7 F HN -0.363 nan 8.300 nan 0.000 0.455 8 L N 2.858 123.937 121.223 -0.240 0.000 2.404 8 L HA 0.668 5.015 4.340 0.011 0.000 0.272 8 L C -1.925 174.912 176.870 -0.056 0.000 0.980 8 L CA -0.344 54.272 54.840 -0.374 0.000 0.836 8 L CB 0.853 42.650 42.059 -0.436 0.000 1.238 8 L HN 0.412 nan 8.230 nan 0.000 0.408 9 F N 3.432 123.396 119.950 0.023 0.000 2.469 9 F HA 0.475 5.008 4.527 0.010 0.000 0.332 9 F C 0.178 176.087 175.800 0.182 0.000 1.103 9 F CA -1.158 56.927 58.000 0.142 0.000 0.979 9 F CB 1.678 40.809 39.000 0.218 0.000 1.137 9 F HN 0.334 nan 8.300 nan 0.000 0.463 10 K N 2.945 123.647 120.400 0.503 0.000 2.276 10 K HA 0.412 4.739 4.320 0.011 0.000 0.285 10 K C -1.570 175.413 176.600 0.639 0.000 1.062 10 K CA -0.107 56.481 56.287 0.502 0.000 0.918 10 K CB 0.351 33.126 32.500 0.459 0.000 1.055 10 K HN 0.359 nan 8.250 nan 0.000 0.477 11 F N 4.110 124.207 119.950 0.245 0.000 2.492 11 F HA 0.454 4.987 4.527 0.010 0.000 0.327 11 F C -0.097 175.828 175.800 0.209 0.000 1.079 11 F CA -1.024 57.079 58.000 0.172 0.000 0.967 11 F CB 1.291 40.381 39.000 0.150 0.000 1.169 11 F HN 0.282 nan 8.300 nan 0.000 0.472 12 L N 2.955 124.275 121.223 0.162 0.000 2.334 12 L HA 0.742 5.088 4.340 0.011 0.000 0.273 12 L C -1.018 175.845 176.870 -0.012 0.000 1.013 12 L CA -1.155 53.736 54.840 0.085 0.000 0.816 12 L CB 1.998 43.974 42.059 -0.138 0.000 1.278 12 L HN 0.158 nan 8.230 nan 0.000 0.431 13 V N 3.730 123.651 119.914 0.011 0.000 2.350 13 V HA 0.506 4.633 4.120 0.011 0.000 0.285 13 V C -0.149 175.867 176.094 -0.130 0.000 1.014 13 V CA -0.420 61.839 62.300 -0.068 0.000 0.831 13 V CB 1.346 33.175 31.823 0.009 0.000 1.000 13 V HN 0.615 nan 8.190 nan 0.000 0.433 14 I N 1.699 122.120 120.570 -0.248 0.000 2.785 14 I HA 1.119 5.295 4.170 0.011 0.000 0.302 14 I C 0.147 175.840 176.117 -0.706 0.000 1.069 14 I CA -0.673 60.369 61.300 -0.429 0.000 1.045 14 I CB 2.534 40.311 38.000 -0.372 0.000 1.236 14 I HN 0.805 nan 8.210 nan 0.000 0.429 15 G N 2.592 110.633 108.800 -1.265 0.000 2.361 15 G HA2 0.041 4.007 3.960 0.011 0.000 0.305 15 G HA3 0.041 4.007 3.960 0.011 0.000 0.305 15 G C -1.691 172.899 174.900 -0.516 0.000 1.367 15 G CA -1.117 43.247 45.100 -1.226 0.000 0.951 15 G HN 0.820 nan 8.290 nan 0.000 0.615 16 N N 0.179 118.893 118.700 0.023 0.000 2.374 16 N HA 0.471 5.218 4.740 0.011 0.000 0.241 16 N C 0.951 176.569 175.510 0.180 0.000 1.262 16 N CA 0.851 54.081 53.050 0.301 0.000 0.880 16 N CB 0.714 39.393 38.487 0.320 0.000 1.105 16 N HN 1.178 nan 8.380 nan 0.000 0.438 17 A N 0.642 123.596 122.820 0.223 0.000 2.540 17 A HA 0.420 4.746 4.320 0.011 0.000 0.239 17 A C 1.412 179.135 177.584 0.231 0.000 1.061 17 A CA 0.492 52.663 52.037 0.224 0.000 0.758 17 A CB -0.792 18.319 19.000 0.185 0.000 0.991 17 A HN 1.058 nan 8.150 nan 0.000 0.502 18 G N 1.464 110.411 108.800 0.244 0.000 2.143 18 G HA2 -0.282 3.684 3.960 0.011 0.000 0.249 18 G HA3 -0.282 3.684 3.960 0.011 0.000 0.249 18 G C 0.852 175.817 174.900 0.109 0.000 0.981 18 G CA 1.359 46.566 45.100 0.179 0.000 0.665 18 G HN 1.902 nan 8.290 nan 0.000 0.528 19 T N -2.572 112.037 114.554 0.092 0.000 3.023 19 T HA 0.398 4.754 4.350 0.011 0.000 0.266 19 T C 2.235 176.954 174.700 0.031 0.000 1.093 19 T CA 1.730 63.866 62.100 0.060 0.000 1.129 19 T CB 0.268 69.163 68.868 0.044 0.000 0.899 19 T HN 2.153 nan 8.240 nan 0.000 0.491 20 G N 1.047 109.869 108.800 0.036 0.000 2.164 20 G HA2 -0.172 3.794 3.960 0.011 0.000 0.154 20 G HA3 -0.172 3.794 3.960 0.011 0.000 0.154 20 G C 0.702 175.625 174.900 0.038 0.000 1.014 20 G CA 0.134 45.262 45.100 0.046 0.000 0.683 20 G HN 0.458 nan 8.290 nan 0.000 0.500 21 K N 0.628 121.038 120.400 0.017 0.000 2.032 21 K HA -0.054 4.273 4.320 0.011 0.000 0.209 21 K C 2.567 179.197 176.600 0.049 0.000 1.048 21 K CA 1.795 58.092 56.287 0.015 0.000 0.927 21 K CB -0.205 32.286 32.500 -0.015 0.000 0.712 21 K HN 0.316 nan 8.250 nan 0.000 0.441 22 S N 0.679 116.397 115.700 0.030 0.000 2.371 22 S HA -0.119 4.358 4.470 0.011 0.000 0.224 22 S C 2.233 176.855 174.600 0.037 0.000 1.029 22 S CA 0.988 59.203 58.200 0.027 0.000 0.978 22 S CB -0.291 62.900 63.200 -0.015 0.000 0.833 22 S HN 0.361 nan 8.310 nan 0.000 0.466 23 C N 1.593 120.897 119.300 0.007 0.000 2.425 23 C HA 0.038 4.504 4.460 0.011 0.000 0.277 23 C C 2.487 177.560 174.990 0.138 0.000 1.280 23 C CA 0.353 59.377 59.018 0.010 0.000 1.744 23 C CB -1.546 26.195 27.740 0.001 0.000 1.989 23 C HN 0.517 nan 8.230 nan 0.000 0.491 24 L N 0.091 121.404 121.223 0.150 0.000 2.017 24 L HA -0.172 4.175 4.340 0.011 0.000 0.208 24 L C 2.587 179.628 176.870 0.285 0.000 1.073 24 L CA 1.144 56.109 54.840 0.209 0.000 0.745 24 L CB -0.651 41.504 42.059 0.160 0.000 0.894 24 L HN 0.310 nan 8.230 nan 0.000 0.432 25 L N -0.915 120.454 121.223 0.243 0.000 2.046 25 L HA -0.267 4.080 4.340 0.011 0.000 0.208 25 L C 2.648 179.579 176.870 0.102 0.000 1.077 25 L CA 1.860 56.815 54.840 0.192 0.000 0.747 25 L CB -0.927 41.209 42.059 0.128 0.000 0.896 25 L HN 0.285 nan 8.230 nan 0.000 0.432 26 H N -0.983 118.093 119.070 0.010 0.000 2.353 26 H HA -0.198 4.365 4.556 0.011 0.000 0.300 26 H C 2.130 177.450 175.328 -0.015 0.000 1.090 26 H CA 1.964 57.987 56.048 -0.040 0.000 1.327 26 H CB 0.280 29.994 29.762 -0.081 0.000 1.383 26 H HN 0.467 nan 8.280 nan 0.000 0.508 27 Q N 0.198 120.099 119.800 0.168 0.000 2.084 27 Q HA -0.160 4.187 4.340 0.011 0.000 0.202 27 Q C 2.215 178.271 176.000 0.094 0.000 0.978 27 Q CA 1.699 57.592 55.803 0.149 0.000 0.844 27 Q CB -0.855 28.012 28.738 0.214 0.000 0.898 27 Q HN 0.381 nan 8.270 nan 0.000 0.426 28 F N 0.098 119.992 119.950 -0.094 0.000 2.095 28 F HA -0.148 4.385 4.527 0.010 0.000 0.298 28 F C 1.762 177.398 175.800 -0.273 0.000 1.104 28 F CA 1.614 59.474 58.000 -0.233 0.000 1.232 28 F CB -0.399 38.243 39.000 -0.597 0.000 0.987 28 F HN 0.179 nan 8.300 nan 0.000 0.475 29 I N -0.504 119.818 120.570 -0.413 0.000 2.494 29 I HA -0.116 4.060 4.170 0.011 0.000 0.250 29 I C 1.905 177.785 176.117 -0.394 0.000 1.112 29 I CA 0.828 61.810 61.300 -0.530 0.000 1.438 29 I CB -0.287 37.440 38.000 -0.456 0.000 1.111 29 I HN 0.006 nan 8.210 nan 0.000 0.431 30 E N 0.837 120.806 120.200 -0.386 0.000 2.452 30 E HA 0.015 4.372 4.350 0.011 0.000 0.197 30 E C 0.185 176.679 176.600 -0.177 0.000 1.022 30 E CA 0.079 56.276 56.400 -0.339 0.000 0.890 30 E CB 0.222 29.574 29.700 -0.580 0.000 0.918 30 E HN 0.298 nan 8.360 nan 0.000 0.496 31 K N -0.095 120.231 120.400 -0.122 0.000 3.035 31 K HA -0.212 4.114 4.320 0.011 0.000 0.262 31 K C 0.134 176.749 176.600 0.024 0.000 1.024 31 K CA 1.123 57.391 56.287 -0.030 0.000 0.748 31 K CB -2.013 30.460 32.500 -0.044 0.000 1.247 31 K HN 0.209 nan 8.250 nan 0.000 0.482 32 K N 0.607 121.048 120.400 0.068 0.000 2.527 32 K HA 0.544 4.871 4.320 0.011 0.000 0.260 32 K C -1.240 175.518 176.600 0.264 0.000 0.937 32 K CA -0.679 55.697 56.287 0.148 0.000 0.826 32 K CB 1.029 33.605 32.500 0.128 0.000 1.359 32 K HN 0.183 nan 8.250 nan 0.000 0.434 33 F N 2.582 122.588 119.950 0.093 0.000 2.504 33 F HA 0.322 4.855 4.527 0.011 0.000 0.369 33 F C 0.911 176.721 175.800 0.017 0.000 1.082 33 F CA -0.260 57.780 58.000 0.066 0.000 1.216 33 F CB 0.928 39.942 39.000 0.023 0.000 1.108 33 F HN 0.608 nan 8.300 nan 0.000 0.554 34 K N 5.214 125.145 120.400 -0.782 0.000 2.379 34 K HA 0.069 4.395 4.320 0.011 0.000 0.284 34 K C -0.747 175.358 176.600 -0.825 0.000 1.044 34 K CA -0.572 55.169 56.287 -0.910 0.000 0.974 34 K CB 0.255 32.119 32.500 -1.059 0.000 0.962 34 K HN 0.572 nan 8.250 nan 0.000 0.474 35 D N 3.635 123.769 120.400 -0.444 0.000 2.350 35 D HA 0.018 4.665 4.640 0.011 0.000 0.249 35 D C -0.455 175.700 176.300 -0.242 0.000 1.119 35 D CA 0.385 54.234 54.000 -0.252 0.000 0.886 35 D CB 0.670 41.398 40.800 -0.120 0.000 1.195 35 D HN 0.592 nan 8.370 nan 0.000 0.437 36 D N 0.486 120.789 120.400 -0.162 0.000 2.803 36 D HA -0.197 4.450 4.640 0.011 0.000 0.233 36 D C -0.491 175.713 176.300 -0.160 0.000 1.182 36 D CA 0.514 54.441 54.000 -0.122 0.000 0.726 36 D CB -0.943 39.810 40.800 -0.078 0.000 0.987 36 D HN 0.141 nan 8.370 nan 0.000 0.412 37 S N 0.785 116.360 115.700 -0.208 0.000 2.465 37 S HA 0.114 4.591 4.470 0.011 0.000 0.280 37 S C 0.326 174.825 174.600 -0.169 0.000 1.232 37 S CA -0.572 57.504 58.200 -0.206 0.000 1.066 37 S CB 0.383 63.438 63.200 -0.241 0.000 0.929 37 S HN 0.151 nan 8.310 nan 0.000 0.494 38 N N 3.555 122.178 118.700 -0.128 0.000 2.508 38 N HA 0.215 4.961 4.740 0.011 0.000 0.285 38 N C -0.299 175.156 175.510 -0.092 0.000 1.144 38 N CA -0.393 52.597 53.050 -0.099 0.000 0.978 38 N CB 0.255 38.728 38.487 -0.024 0.000 1.180 38 N HN 0.634 nan 8.380 nan 0.000 0.484 39 H N 0.534 119.618 119.070 0.024 0.000 3.094 39 H HA -0.023 4.539 4.556 0.011 0.000 0.320 39 H C 0.220 175.556 175.328 0.013 0.000 1.000 39 H CA 0.733 56.807 56.048 0.043 0.000 1.413 39 H CB 0.194 30.010 29.762 0.090 0.000 1.405 39 H HN 0.303 nan 8.280 nan 0.000 0.586 40 T N 5.051 119.668 114.554 0.105 0.000 2.870 40 T HA 0.113 4.470 4.350 0.011 0.000 0.300 40 T C 1.030 175.598 174.700 -0.221 0.000 0.989 40 T CA -0.482 61.597 62.100 -0.035 0.000 1.139 40 T CB 0.312 69.156 68.868 -0.040 0.000 0.920 40 T HN 0.271 nan 8.240 nan 0.000 0.537 41 I N 4.047 124.429 120.570 -0.312 0.000 2.291 41 I HA 0.376 4.553 4.170 0.011 0.000 0.290 41 I C 1.343 177.029 176.117 -0.718 0.000 1.050 41 I CA 0.219 61.109 61.300 -0.683 0.000 1.245 41 I CB -0.439 37.428 38.000 -0.222 0.000 1.405 41 I HN 0.964 nan 8.210 nan 0.000 0.478 42 G N 6.376 114.431 108.800 -1.242 0.000 2.536 42 G HA2 -0.188 3.779 3.960 0.011 0.000 0.277 42 G HA3 -0.188 3.779 3.960 0.011 0.000 0.277 42 G C -0.365 174.366 174.900 -0.281 0.000 1.155 42 G CA -0.123 44.681 45.100 -0.493 0.000 0.960 42 G HN 0.497 nan 8.290 nan 0.000 0.544 43 V N 1.447 121.246 119.914 -0.192 0.000 2.638 43 V HA 0.632 4.758 4.120 0.011 0.000 0.306 43 V C 0.044 176.136 176.094 -0.004 0.000 1.052 43 V CA -0.544 61.646 62.300 -0.183 0.000 0.885 43 V CB 1.640 33.096 31.823 -0.612 0.000 0.999 43 V HN 0.781 nan 8.190 nan 0.000 0.424 44 E N 2.314 122.556 120.200 0.070 0.000 2.254 44 E HA 0.653 5.009 4.350 0.011 0.000 0.258 44 E C -1.601 175.153 176.600 0.258 0.000 1.033 44 E CA -0.589 55.900 56.400 0.149 0.000 0.893 44 E CB 2.387 32.130 29.700 0.071 0.000 1.204 44 E HN 0.488 nan 8.360 nan 0.000 0.425 45 F N -0.464 119.481 119.950 -0.007 0.000 2.576 45 F HA 0.669 5.202 4.527 0.011 0.000 0.313 45 F C -0.584 175.113 175.800 -0.171 0.000 1.078 45 F CA -0.281 57.608 58.000 -0.184 0.000 0.921 45 F CB 2.169 41.019 39.000 -0.250 0.000 1.232 45 F HN 0.410 nan 8.300 nan 0.000 0.459 46 G N 1.738 109.831 108.800 -1.177 0.000 2.706 46 G HA2 0.518 4.485 3.960 0.011 0.000 0.297 46 G HA3 0.518 4.485 3.960 0.011 0.000 0.297 46 G C -2.080 172.116 174.900 -1.172 0.000 1.403 46 G CA -0.819 43.761 45.100 -0.866 0.000 0.954 46 G HN 0.733 nan 8.290 nan 0.000 0.500 47 S N -0.092 115.179 115.700 -0.716 0.000 2.538 47 S HA 0.802 5.278 4.470 0.011 0.000 0.288 47 S C -0.816 173.561 174.600 -0.371 0.000 1.108 47 S CA -0.724 57.167 58.200 -0.516 0.000 0.971 47 S CB 1.578 64.608 63.200 -0.283 0.000 1.041 47 S HN 0.742 nan 8.310 nan 0.000 0.483 48 K N 4.072 124.276 120.400 -0.326 0.000 2.557 48 K HA 0.496 4.822 4.320 0.011 0.000 0.257 48 K C -1.743 174.725 176.600 -0.219 0.000 0.933 48 K CA -0.542 55.551 56.287 -0.323 0.000 0.820 48 K CB 1.173 33.347 32.500 -0.543 0.000 1.330 48 K HN 0.656 nan 8.250 nan 0.000 0.432 49 I N 6.116 126.591 120.570 -0.159 0.000 2.336 49 I HA 0.375 4.552 4.170 0.011 0.000 0.292 49 I C 0.156 176.256 176.117 -0.028 0.000 0.991 49 I CA -0.897 60.368 61.300 -0.058 0.000 1.227 49 I CB 1.027 39.042 38.000 0.025 0.000 1.366 49 I HN 0.491 nan 8.210 nan 0.000 0.466 50 I N 2.695 123.269 120.570 0.006 0.000 2.648 50 I HA 0.569 4.746 4.170 0.011 0.000 0.304 50 I C -0.527 175.588 176.117 -0.003 0.000 1.009 50 I CA -0.808 60.505 61.300 0.022 0.000 1.114 50 I CB 1.832 39.875 38.000 0.073 0.000 1.293 50 I HN 0.396 nan 8.210 nan 0.000 0.449 51 N N 4.046 122.706 118.700 -0.067 0.000 2.422 51 N HA 0.417 5.163 4.740 0.011 0.000 0.266 51 N C -1.332 174.098 175.510 -0.133 0.000 1.007 51 N CA -0.379 52.528 53.050 -0.238 0.000 0.941 51 N CB 1.535 39.840 38.487 -0.304 0.000 1.115 51 N HN 0.549 nan 8.380 nan 0.000 0.492 52 V N 2.443 122.281 119.914 -0.126 0.000 2.340 52 V HA 0.443 4.569 4.120 0.011 0.000 0.277 52 V C 0.887 176.950 176.094 -0.052 0.000 1.017 52 V CA -0.533 61.736 62.300 -0.050 0.000 0.820 52 V CB 0.783 32.605 31.823 -0.002 0.000 1.028 52 V HN 0.867 nan 8.190 nan 0.000 0.436 53 G N 3.445 112.214 108.800 -0.052 0.000 2.338 53 G HA2 0.066 4.032 3.960 0.011 0.000 0.296 53 G HA3 0.066 4.032 3.960 0.011 0.000 0.296 53 G C 1.199 176.073 174.900 -0.043 0.000 1.040 53 G CA 0.785 45.865 45.100 -0.033 0.000 1.004 53 G HN 2.195 nan 8.290 nan 0.000 0.509 54 G N -2.283 106.451 108.800 -0.111 0.000 2.225 54 G HA2 0.258 4.224 3.960 0.011 0.000 0.254 54 G HA3 0.258 4.224 3.960 0.011 0.000 0.254 54 G C 0.649 175.447 174.900 -0.171 0.000 0.988 54 G CA 1.658 46.680 45.100 -0.130 0.000 0.625 54 G HN 2.199 nan 8.290 nan 0.000 0.527 55 K N -0.007 120.327 120.400 -0.110 0.000 2.227 55 K HA 0.706 5.033 4.320 0.011 0.000 0.280 55 K C -0.376 176.167 176.600 -0.095 0.000 1.041 55 K CA -0.696 55.609 56.287 0.031 0.000 0.905 55 K CB 0.377 33.028 32.500 0.252 0.000 1.068 55 K HN 0.475 nan 8.250 nan 0.000 0.470 56 Y N 1.145 121.517 120.300 0.120 0.000 2.404 56 Y HA 0.351 4.907 4.550 0.010 0.000 0.344 56 Y C 0.310 176.273 175.900 0.105 0.000 0.995 56 Y CA -0.644 57.507 58.100 0.085 0.000 1.201 56 Y CB 1.240 39.736 38.460 0.060 0.000 1.151 56 Y HN 0.294 nan 8.280 nan 0.000 0.517 57 V N 5.115 125.104 119.914 0.125 0.000 2.357 57 V HA 0.237 4.363 4.120 0.011 0.000 0.284 57 V C -0.114 175.902 176.094 -0.130 0.000 1.018 57 V CA -1.388 60.885 62.300 -0.045 0.000 0.841 57 V CB 1.298 33.036 31.823 -0.141 0.000 0.991 57 V HN 0.596 nan 8.190 nan 0.000 0.437 58 K N 5.534 125.778 120.400 -0.260 0.000 2.297 58 K HA 0.537 4.863 4.320 0.011 0.000 0.286 58 K C -1.011 175.378 176.600 -0.351 0.000 1.053 58 K CA -0.423 55.663 56.287 -0.336 0.000 0.940 58 K CB 0.623 32.771 32.500 -0.587 0.000 1.019 58 K HN 0.615 nan 8.250 nan 0.000 0.475 59 L N 4.981 126.023 121.223 -0.301 0.000 2.287 59 L HA 0.269 4.615 4.340 0.011 0.000 0.287 59 L C -0.290 176.406 176.870 -0.291 0.000 1.022 59 L CA -0.886 53.746 54.840 -0.347 0.000 0.814 59 L CB 1.622 43.412 42.059 -0.448 0.000 1.217 59 L HN 0.533 nan 8.230 nan 0.000 0.420 60 Q N 5.324 125.014 119.800 -0.184 0.000 2.398 60 Q HA 0.505 4.851 4.340 0.011 0.000 0.251 60 Q C -0.630 175.204 176.000 -0.276 0.000 0.999 60 Q CA -0.163 55.520 55.803 -0.200 0.000 0.874 60 Q CB 2.234 31.024 28.738 0.086 0.000 1.215 60 Q HN 0.559 nan 8.270 nan 0.000 0.470 61 I N 1.769 121.989 120.570 -0.583 0.000 2.354 61 I HA 0.329 4.506 4.170 0.011 0.000 0.292 61 I C -0.627 175.246 176.117 -0.407 0.000 0.989 61 I CA -0.700 60.429 61.300 -0.285 0.000 1.188 61 I CB 0.958 38.886 38.000 -0.121 0.000 1.342 61 I HN 0.372 nan 8.210 nan 0.000 0.457 62 W N 5.010 126.420 121.300 0.183 0.000 2.294 62 W HA 0.296 4.962 4.660 0.010 0.000 0.314 62 W C -0.105 176.436 176.519 0.035 0.000 1.044 62 W CA -0.578 56.847 57.345 0.134 0.000 1.284 62 W CB 0.870 30.429 29.460 0.164 0.000 1.231 62 W HN 0.363 nan 8.180 nan 0.000 0.419 63 D N 3.451 123.970 120.400 0.198 0.000 2.441 63 D HA 0.102 4.748 4.640 0.011 0.000 0.221 63 D C 0.325 176.660 176.300 0.057 0.000 1.156 63 D CA -0.127 53.934 54.000 0.102 0.000 0.896 63 D CB 0.583 41.425 40.800 0.071 0.000 1.028 63 D HN 0.246 nan 8.370 nan 0.000 0.509 64 T N 0.724 115.301 114.554 0.038 0.000 2.910 64 T HA 0.613 4.970 4.350 0.011 0.000 0.293 64 T C 0.563 175.279 174.700 0.027 0.000 1.015 64 T CA -0.943 61.169 62.100 0.020 0.000 1.094 64 T CB 1.424 70.341 68.868 0.082 0.000 0.968 64 T HN 0.390 nan 8.240 nan 0.000 0.521 65 A N 1.568 124.409 122.820 0.034 0.000 2.462 65 A HA 0.558 4.885 4.320 0.011 0.000 0.243 65 A C 1.473 179.180 177.584 0.205 0.000 1.076 65 A CA -0.182 51.910 52.037 0.091 0.000 0.773 65 A CB -0.226 18.793 19.000 0.031 0.000 1.010 65 A HN 1.183 nan 8.150 nan 0.000 0.493 66 G N 1.481 110.410 108.800 0.216 0.000 2.662 66 G HA2 0.252 4.219 3.960 0.011 0.000 0.212 66 G HA3 0.252 4.219 3.960 0.011 0.000 0.212 66 G C 0.543 175.630 174.900 0.312 0.000 1.141 66 G CA -0.301 44.961 45.100 0.270 0.000 0.797 66 G HN 0.615 nan 8.290 nan 0.000 0.531 67 L N 1.115 122.509 121.223 0.286 0.000 2.540 67 L HA 0.278 4.624 4.340 0.011 0.000 0.276 67 L C 2.071 179.052 176.870 0.186 0.000 1.212 67 L CA 0.090 55.054 54.840 0.207 0.000 0.893 67 L CB 0.514 42.702 42.059 0.215 0.000 1.138 67 L HN 0.382 nan 8.230 nan 0.000 0.491 68 E N 4.524 124.770 120.200 0.077 0.000 2.160 68 E HA -0.222 4.134 4.350 0.011 0.000 0.195 68 E C 1.969 178.544 176.600 -0.041 0.000 0.991 68 E CA 1.607 58.027 56.400 0.033 0.000 0.810 68 E CB -0.610 29.085 29.700 -0.008 0.000 0.742 68 E HN 0.811 nan 8.360 nan 0.000 0.466 69 R N -1.178 119.215 120.500 -0.179 0.000 2.193 69 R HA 0.036 4.382 4.340 0.011 0.000 0.229 69 R C 1.254 177.340 176.300 -0.356 0.000 1.110 69 R CA 1.546 57.446 56.100 -0.335 0.000 0.988 69 R CB -0.417 29.576 30.300 -0.510 0.000 0.871 69 R HN 0.411 nan 8.270 nan 0.000 0.458 70 F N 0.412 120.397 119.950 0.059 0.000 2.727 70 F HA 0.340 4.871 4.527 0.008 0.000 0.302 70 F C 2.124 177.979 175.800 0.092 0.000 1.097 70 F CA -0.653 57.392 58.000 0.074 0.000 1.330 70 F CB 0.030 39.081 39.000 0.085 0.000 1.084 70 F HN -0.105 nan 8.300 nan 0.000 0.578 71 R N 1.436 122.057 120.500 0.201 0.000 2.094 71 R HA -0.198 4.148 4.340 0.011 0.000 0.239 71 R C 2.449 178.818 176.300 0.115 0.000 1.137 71 R CA 2.293 58.493 56.100 0.167 0.000 0.943 71 R CB -0.876 29.470 30.300 0.076 0.000 0.850 71 R HN 0.293 nan 8.270 nan 0.000 0.433 72 S N -0.955 114.787 115.700 0.070 0.000 2.382 72 S HA -0.095 4.382 4.470 0.011 0.000 0.228 72 S C 2.107 176.755 174.600 0.080 0.000 1.027 72 S CA 1.306 59.528 58.200 0.037 0.000 0.991 72 S CB -0.670 62.539 63.200 0.015 0.000 0.823 72 S HN 0.112 nan 8.310 nan 0.000 0.469 73 V N 3.124 123.126 119.914 0.146 0.000 2.295 73 V HA -0.174 3.953 4.120 0.011 0.000 0.246 73 V C 3.265 179.520 176.094 0.268 0.000 1.049 73 V CA 2.199 64.617 62.300 0.198 0.000 1.024 73 V CB -1.690 30.280 31.823 0.244 0.000 0.648 73 V HN 0.886 nan 8.190 nan 0.000 0.447 74 T N -1.065 113.644 114.554 0.259 0.000 2.803 74 T HA -0.269 4.088 4.350 0.011 0.000 0.269 74 T C 1.910 176.838 174.700 0.379 0.000 1.052 74 T CA 1.515 63.798 62.100 0.305 0.000 1.136 74 T CB -0.466 68.592 68.868 0.316 0.000 0.864 74 T HN 0.442 nan 8.240 nan 0.000 0.467 75 R N 0.938 121.507 120.500 0.115 0.000 2.189 75 R HA 0.105 4.452 4.340 0.011 0.000 0.223 75 R C 2.745 179.035 176.300 -0.018 0.000 1.092 75 R CA 1.113 57.079 56.100 -0.224 0.000 0.989 75 R CB -0.306 29.806 30.300 -0.314 0.000 0.876 75 R HN 0.387 nan 8.270 nan 0.000 0.457 76 S N -0.096 115.650 115.700 0.077 0.000 2.500 76 S HA -0.106 4.371 4.470 0.011 0.000 0.239 76 S C 0.892 175.395 174.600 -0.161 0.000 0.989 76 S CA 0.960 59.130 58.200 -0.050 0.000 0.951 76 S CB -0.096 63.037 63.200 -0.110 0.000 0.759 76 S HN 0.396 nan 8.310 nan 0.000 0.523 77 Y N -1.193 119.130 120.300 0.038 0.000 2.500 77 Y HA 0.174 4.729 4.550 0.009 0.000 0.270 77 Y C 1.567 177.553 175.900 0.143 0.000 1.134 77 Y CA -0.041 58.031 58.100 -0.047 0.000 1.293 77 Y CB -0.070 38.300 38.460 -0.151 0.000 1.063 77 Y HN 0.198 nan 8.280 nan 0.000 0.534 78 Y N 1.004 121.365 120.300 0.102 0.000 2.220 78 Y HA -0.106 4.451 4.550 0.011 0.000 0.291 78 Y C 1.313 177.254 175.900 0.068 0.000 1.129 78 Y CA 0.228 58.389 58.100 0.102 0.000 1.161 78 Y CB -0.669 37.849 38.460 0.096 0.000 0.997 78 Y HN 0.009 nan 8.280 nan 0.000 0.522 79 R N 1.015 121.630 120.500 0.193 0.000 2.481 79 R HA 0.065 4.411 4.340 0.011 0.000 0.291 79 R C 1.065 177.427 176.300 0.104 0.000 0.934 79 R CA 0.969 57.133 56.100 0.106 0.000 1.116 79 R CB -0.529 29.795 30.300 0.040 0.000 0.895 79 R HN 0.548 nan 8.270 nan 0.000 0.410 80 G N 1.560 110.421 108.800 0.102 0.000 2.155 80 G HA2 -0.355 3.611 3.960 0.011 0.000 0.257 80 G HA3 -0.355 3.611 3.960 0.011 0.000 0.257 80 G C 0.299 175.286 174.900 0.145 0.000 0.983 80 G CA 0.226 45.394 45.100 0.113 0.000 0.676 80 G HN 1.121 nan 8.290 nan 0.000 0.528 81 A N -0.214 122.689 122.820 0.138 0.000 2.409 81 A HA 0.802 5.129 4.320 0.011 0.000 0.267 81 A C 1.411 179.031 177.584 0.061 0.000 1.127 81 A CA 0.995 53.117 52.037 0.141 0.000 0.795 81 A CB 0.809 19.866 19.000 0.094 0.000 1.061 81 A HN 1.665 nan 8.150 nan 0.000 0.502 82 A N 2.647 125.511 122.820 0.073 0.000 2.044 82 A HA 0.511 4.838 4.320 0.011 0.000 0.213 82 A C 1.149 178.611 177.584 -0.203 0.000 1.169 82 A CA 1.114 53.116 52.037 -0.057 0.000 0.724 82 A CB -0.109 18.834 19.000 -0.096 0.000 0.840 82 A HN 1.518 nan 8.150 nan 0.000 0.463 83 G N -1.942 106.669 108.800 -0.315 0.000 2.619 83 G HA2 0.642 4.609 3.960 0.011 0.000 0.296 83 G HA3 0.642 4.609 3.960 0.011 0.000 0.296 83 G C -1.115 173.383 174.900 -0.671 0.000 1.334 83 G CA 0.047 44.701 45.100 -0.743 0.000 0.934 83 G HN 0.950 nan 8.290 nan 0.000 0.476 84 A N 0.544 123.019 122.820 -0.575 0.000 2.427 84 A HA 0.682 5.008 4.320 0.011 0.000 0.298 84 A C -1.384 175.966 177.584 -0.390 0.000 1.036 84 A CA -0.522 51.269 52.037 -0.410 0.000 0.701 84 A CB 1.560 20.389 19.000 -0.285 0.000 1.250 84 A HN 0.615 nan 8.150 nan 0.000 0.412 85 L N 2.445 123.449 121.223 -0.364 0.000 2.261 85 L HA 0.419 4.765 4.340 0.011 0.000 0.289 85 L C -0.288 176.442 176.870 -0.233 0.000 1.059 85 L CA -0.174 54.468 54.840 -0.329 0.000 0.816 85 L CB 1.087 42.878 42.059 -0.446 0.000 1.191 85 L HN 0.662 nan 8.230 nan 0.000 0.431 86 L N 6.091 127.219 121.223 -0.159 0.000 2.257 86 L HA 0.585 4.931 4.340 0.011 0.000 0.290 86 L C -0.601 176.237 176.870 -0.053 0.000 1.044 86 L CA -0.068 54.699 54.840 -0.121 0.000 0.810 86 L CB 1.193 43.237 42.059 -0.025 0.000 1.193 86 L HN 0.276 nan 8.230 nan 0.000 0.425 87 V N 6.679 126.523 119.914 -0.117 0.000 2.459 87 V HA 0.528 4.654 4.120 0.011 0.000 0.295 87 V C -0.496 175.631 176.094 0.055 0.000 1.029 87 V CA -0.585 61.681 62.300 -0.056 0.000 0.874 87 V CB 1.087 32.844 31.823 -0.110 0.000 0.985 87 V HN 0.765 nan 8.190 nan 0.000 0.438 88 Y N 0.809 121.125 120.300 0.026 0.000 2.633 88 Y HA 0.826 5.382 4.550 0.010 0.000 0.339 88 Y C -0.777 175.172 175.900 0.083 0.000 1.045 88 Y CA -1.468 56.673 58.100 0.069 0.000 1.098 88 Y CB 1.555 40.092 38.460 0.128 0.000 1.296 88 Y HN 0.508 nan 8.280 nan 0.000 0.494 89 D N 1.756 122.244 120.400 0.147 0.000 2.280 89 D HA 0.177 4.823 4.640 0.011 0.000 0.236 89 D C 0.813 177.209 176.300 0.159 0.000 1.082 89 D CA -0.638 53.396 54.000 0.057 0.000 0.834 89 D CB 1.271 42.132 40.800 0.101 0.000 1.100 89 D HN 0.773 nan 8.370 nan 0.000 0.486 90 I N 1.446 122.041 120.570 0.041 0.000 2.850 90 I HA -0.086 4.090 4.170 0.011 0.000 0.266 90 I C 1.448 177.629 176.117 0.108 0.000 1.257 90 I CA 1.262 62.648 61.300 0.143 0.000 1.465 90 I CB -0.415 37.639 38.000 0.089 0.000 1.091 90 I HN 0.326 nan 8.210 nan 0.000 0.467 91 T N -2.936 111.668 114.554 0.083 0.000 3.086 91 T HA 0.165 4.521 4.350 0.011 0.000 0.250 91 T C 0.806 175.550 174.700 0.074 0.000 1.074 91 T CA 0.164 62.301 62.100 0.062 0.000 0.988 91 T CB -0.121 68.774 68.868 0.044 0.000 0.988 91 T HN 0.271 nan 8.240 nan 0.000 0.530 92 S N 0.577 116.343 115.700 0.109 0.000 2.745 92 S HA 0.476 4.953 4.470 0.011 0.000 0.283 92 S C 0.782 175.464 174.600 0.137 0.000 1.170 92 S CA -0.854 57.413 58.200 0.112 0.000 1.119 92 S CB 1.230 64.501 63.200 0.119 0.000 1.035 92 S HN 0.328 nan 8.310 nan 0.000 0.483 93 R N 3.615 124.172 120.500 0.095 0.000 2.105 93 R HA -0.073 4.274 4.340 0.011 0.000 0.239 93 R C 1.769 178.140 176.300 0.118 0.000 1.135 93 R CA 2.487 58.644 56.100 0.094 0.000 0.967 93 R CB -0.478 29.852 30.300 0.050 0.000 0.861 93 R HN 0.811 nan 8.270 nan 0.000 0.442 94 E N -0.686 119.572 120.200 0.096 0.000 2.070 94 E HA -0.223 4.134 4.350 0.011 0.000 0.197 94 E C 1.457 178.125 176.600 0.112 0.000 1.004 94 E CA 2.148 58.599 56.400 0.085 0.000 0.805 94 E CB -0.141 29.607 29.700 0.080 0.000 0.744 94 E HN 0.665 nan 8.360 nan 0.000 0.451 95 T N -1.828 112.826 114.554 0.166 0.000 2.915 95 T HA -0.195 4.162 4.350 0.011 0.000 0.269 95 T C 1.805 176.624 174.700 0.198 0.000 1.071 95 T CA 1.149 63.383 62.100 0.223 0.000 1.132 95 T CB -0.494 68.531 68.868 0.261 0.000 0.878 95 T HN 0.316 nan 8.240 nan 0.000 0.479 96 Y N 2.739 123.017 120.300 -0.037 0.000 2.243 96 Y HA 0.110 4.666 4.550 0.011 0.000 0.293 96 Y C 2.059 177.769 175.900 -0.318 0.000 1.124 96 Y CA 1.069 58.963 58.100 -0.343 0.000 1.159 96 Y CB -0.479 37.719 38.460 -0.437 0.000 1.008 96 Y HN 0.127 nan 8.280 nan 0.000 0.527 97 N N 0.475 119.062 118.700 -0.188 0.000 2.443 97 N HA -0.099 4.648 4.740 0.011 0.000 0.184 97 N C 1.612 177.004 175.510 -0.197 0.000 1.037 97 N CA 1.083 53.995 53.050 -0.230 0.000 0.896 97 N CB -0.399 38.042 38.487 -0.077 0.000 0.959 97 N HN 0.490 nan 8.380 nan 0.000 0.442 98 A N 0.246 123.010 122.820 -0.094 0.000 2.208 98 A HA 0.135 4.462 4.320 0.011 0.000 0.209 98 A C 2.165 179.781 177.584 0.054 0.000 1.161 98 A CA 0.048 52.073 52.037 -0.020 0.000 0.782 98 A CB -0.292 18.795 19.000 0.145 0.000 0.816 98 A HN 0.154 nan 8.150 nan 0.000 0.477 99 L N -0.734 120.465 121.223 -0.040 0.000 2.046 99 L HA -0.172 4.175 4.340 0.011 0.000 0.208 99 L C 2.738 179.717 176.870 0.181 0.000 1.077 99 L CA 1.793 56.674 54.840 0.069 0.000 0.747 99 L CB -0.974 40.889 42.059 -0.328 0.000 0.896 99 L HN 0.323 nan 8.230 nan 0.000 0.432 100 T N -0.371 114.252 114.554 0.115 0.000 2.684 100 T HA -0.165 4.192 4.350 0.011 0.000 0.267 100 T C 1.703 176.440 174.700 0.062 0.000 1.036 100 T CA 1.604 63.797 62.100 0.154 0.000 1.148 100 T CB -0.293 68.636 68.868 0.101 0.000 0.863 100 T HN 0.303 nan 8.240 nan 0.000 0.436 101 N N 0.215 118.895 118.700 -0.034 0.000 2.104 101 N HA -0.078 4.668 4.740 0.011 0.000 0.190 101 N C 1.550 177.014 175.510 -0.076 0.000 1.024 101 N CA 1.102 54.075 53.050 -0.128 0.000 0.853 101 N CB -0.483 37.833 38.487 -0.286 0.000 1.008 101 N HN 0.597 nan 8.380 nan 0.000 0.424 102 W N 1.464 122.794 121.300 0.049 0.000 2.355 102 W HA -0.092 4.573 4.660 0.009 0.000 0.309 102 W C 2.075 178.649 176.519 0.092 0.000 1.206 102 W CA 0.406 57.803 57.345 0.086 0.000 1.284 102 W CB -0.537 28.969 29.460 0.076 0.000 1.145 102 W HN 0.106 nan 8.180 nan 0.000 0.502 103 L N -1.518 119.889 121.223 0.306 0.000 2.141 103 L HA 0.003 4.349 4.340 0.011 0.000 0.209 103 L C 1.863 178.810 176.870 0.129 0.000 1.094 103 L CA 2.090 57.038 54.840 0.182 0.000 0.763 103 L CB -1.799 40.334 42.059 0.123 0.000 0.908 103 L HN -0.229 nan 8.230 nan 0.000 0.437 104 T N 0.151 114.768 114.554 0.104 0.000 2.708 104 T HA -0.143 4.213 4.350 0.011 0.000 0.266 104 T C 1.492 176.245 174.700 0.089 0.000 1.037 104 T CA 1.699 63.835 62.100 0.061 0.000 1.146 104 T CB -0.422 68.459 68.868 0.020 0.000 0.865 104 T HN 0.420 nan 8.240 nan 0.000 0.435 105 D N 1.452 121.929 120.400 0.128 0.000 2.097 105 D HA -0.021 4.625 4.640 0.011 0.000 0.195 105 D C 2.378 178.871 176.300 0.321 0.000 0.989 105 D CA 1.283 55.384 54.000 0.168 0.000 0.827 105 D CB -0.606 40.307 40.800 0.190 0.000 0.966 105 D HN 0.393 nan 8.370 nan 0.000 0.456 106 A N 0.896 123.947 122.820 0.385 0.000 1.883 106 A HA -0.203 4.123 4.320 0.011 0.000 0.217 106 A C 2.191 179.891 177.584 0.192 0.000 1.186 106 A CA 1.553 53.778 52.037 0.313 0.000 0.624 106 A CB -0.490 18.584 19.000 0.123 0.000 0.822 106 A HN 0.129 nan 8.150 nan 0.000 0.444 107 R N -1.457 119.115 120.500 0.121 0.000 2.148 107 R HA 0.127 4.473 4.340 0.011 0.000 0.223 107 R C 2.172 178.514 176.300 0.070 0.000 1.088 107 R CA 1.245 57.385 56.100 0.068 0.000 0.985 107 R CB -0.225 30.095 30.300 0.033 0.000 0.880 107 R HN 0.545 nan 8.270 nan 0.000 0.451 108 M N -0.186 119.464 119.600 0.083 0.000 2.287 108 M HA -0.037 4.450 4.480 0.011 0.000 0.266 108 M C 1.718 178.060 176.300 0.069 0.000 1.079 108 M CA 1.426 56.760 55.300 0.057 0.000 1.146 108 M CB 0.229 32.849 32.600 0.034 0.000 1.374 108 M HN 0.127 nan 8.290 nan 0.000 0.435 109 L N -1.420 119.877 121.223 0.124 0.000 2.354 109 L HA 0.148 4.494 4.340 0.011 0.000 0.212 109 L C 2.314 179.301 176.870 0.194 0.000 1.091 109 L CA 0.148 55.062 54.840 0.124 0.000 0.828 109 L CB -0.593 41.482 42.059 0.027 0.000 0.973 109 L HN 0.173 nan 8.230 nan 0.000 0.461 110 A N 0.214 123.174 122.820 0.233 0.000 2.353 110 A HA 0.311 4.637 4.320 0.011 0.000 0.218 110 A C 0.848 178.485 177.584 0.089 0.000 1.760 110 A CA 0.954 53.082 52.037 0.152 0.000 0.638 110 A CB -0.189 18.873 19.000 0.102 0.000 1.280 110 A HN 0.364 nan 8.150 nan 0.000 0.511 111 S N -2.626 113.110 115.700 0.061 0.000 2.611 111 S HA 0.303 4.779 4.470 0.011 0.000 0.268 111 S C 0.055 174.667 174.600 0.020 0.000 1.156 111 S CA 0.197 58.419 58.200 0.037 0.000 0.817 111 S CB 0.671 63.887 63.200 0.027 0.000 1.122 111 S HN 0.721 nan 8.310 nan 0.000 0.466 112 Q N 0.645 120.451 119.800 0.011 0.000 2.500 112 Q HA 0.015 4.361 4.340 0.011 0.000 0.213 112 Q C 0.450 176.440 176.000 -0.017 0.000 0.974 112 Q CA 1.623 57.425 55.803 -0.002 0.000 0.918 112 Q CB -0.970 27.765 28.738 -0.005 0.000 0.980 112 Q HN 0.753 nan 8.270 nan 0.000 0.505 113 N N 0.502 119.192 118.700 -0.017 0.000 2.336 113 N HA 0.196 4.943 4.740 0.011 0.000 0.189 113 N C -0.077 175.399 175.510 -0.057 0.000 1.113 113 N CA -0.223 52.807 53.050 -0.033 0.000 0.858 113 N CB 0.480 38.952 38.487 -0.025 0.000 0.970 113 N HN 0.268 nan 8.380 nan 0.000 0.471 114 I N 1.629 122.167 120.570 -0.054 0.000 2.648 114 I HA -0.030 4.147 4.170 0.011 0.000 0.284 114 I C -0.333 175.713 176.117 -0.118 0.000 1.153 114 I CA -0.174 61.072 61.300 -0.090 0.000 1.426 114 I CB 0.668 38.623 38.000 -0.075 0.000 1.381 114 I HN -0.205 nan 8.210 nan 0.000 0.571 115 V N 8.982 128.792 119.914 -0.173 0.000 2.408 115 V HA 0.249 4.376 4.120 0.011 0.000 0.267 115 V C 0.278 176.244 176.094 -0.213 0.000 1.047 115 V CA -0.186 62.006 62.300 -0.179 0.000 0.937 115 V CB 0.722 32.426 31.823 -0.199 0.000 0.999 115 V HN 0.431 nan 8.190 nan 0.000 0.472 116 I N 6.191 126.671 120.570 -0.150 0.000 2.354 116 I HA 0.485 4.662 4.170 0.011 0.000 0.292 116 I C -0.254 175.797 176.117 -0.110 0.000 0.989 116 I CA -0.365 60.850 61.300 -0.142 0.000 1.188 116 I CB 1.781 39.732 38.000 -0.081 0.000 1.342 116 I HN 0.503 nan 8.210 nan 0.000 0.457 117 I N 7.123 127.610 120.570 -0.138 0.000 2.330 117 I HA 0.295 4.471 4.170 0.011 0.000 0.289 117 I C -0.698 175.408 176.117 -0.018 0.000 1.001 117 I CA -0.839 60.414 61.300 -0.078 0.000 1.193 117 I CB 1.184 39.105 38.000 -0.131 0.000 1.345 117 I HN 0.441 nan 8.210 nan 0.000 0.461 118 L N 8.631 129.927 121.223 0.121 0.000 2.410 118 L HA 0.281 4.627 4.340 0.011 0.000 0.273 118 L C -0.951 176.092 176.870 0.289 0.000 1.152 118 L CA 0.400 55.396 54.840 0.260 0.000 0.855 118 L CB 0.371 42.663 42.059 0.390 0.000 1.129 118 L HN 0.679 nan 8.230 nan 0.000 0.463 119 C N 4.631 124.033 119.300 0.169 0.000 2.291 119 C HA 0.533 4.999 4.460 0.011 0.000 0.322 119 C C 0.904 175.814 174.990 -0.133 0.000 1.205 119 C CA -1.040 57.981 59.018 0.005 0.000 1.495 119 C CB 0.140 27.814 27.740 -0.110 0.000 2.127 119 C HN 0.991 nan 8.230 nan 0.000 0.452 120 G N 3.320 112.049 108.800 -0.117 0.000 2.605 120 G HA2 0.209 4.176 3.960 0.011 0.000 0.301 120 G HA3 0.209 4.176 3.960 0.011 0.000 0.301 120 G C -0.115 174.548 174.900 -0.395 0.000 0.881 120 G CA 0.138 44.864 45.100 -0.623 0.000 1.553 120 G HN 0.743 nan 8.290 nan 0.000 0.483 121 N N 1.167 119.616 118.700 -0.419 0.000 2.463 121 N HA 0.274 5.020 4.740 0.011 0.000 0.270 121 N C 0.698 176.134 175.510 -0.123 0.000 1.205 121 N CA -0.419 52.517 53.050 -0.189 0.000 0.974 121 N CB 0.431 38.844 38.487 -0.123 0.000 1.197 121 N HN 0.475 nan 8.380 nan 0.000 0.504 122 K N -0.591 119.770 120.400 -0.064 0.000 3.251 122 K HA -0.196 4.131 4.320 0.011 0.000 0.282 122 K C 0.332 176.906 176.600 -0.043 0.000 1.201 122 K CA 0.829 57.089 56.287 -0.044 0.000 0.827 122 K CB -1.377 31.110 32.500 -0.022 0.000 1.286 122 K HN 0.768 nan 8.250 nan 0.000 0.503 123 K N 0.689 121.061 120.400 -0.046 0.000 2.362 123 K HA -0.157 4.170 4.320 0.011 0.000 0.200 123 K C 1.230 177.808 176.600 -0.038 0.000 1.046 123 K CA 1.822 58.091 56.287 -0.030 0.000 0.952 123 K CB -0.005 32.479 32.500 -0.027 0.000 0.753 123 K HN 0.403 nan 8.250 nan 0.000 0.466 124 D N 1.764 122.130 120.400 -0.056 0.000 2.218 124 D HA -0.190 4.456 4.640 0.011 0.000 0.204 124 D C 1.384 177.651 176.300 -0.055 0.000 0.976 124 D CA 0.750 54.710 54.000 -0.066 0.000 0.853 124 D CB -0.213 40.526 40.800 -0.101 0.000 0.939 124 D HN 0.337 nan 8.370 nan 0.000 0.481 125 L N 0.900 122.096 121.223 -0.045 0.000 2.862 125 L HA 0.144 4.490 4.340 0.011 0.000 0.240 125 L C 2.118 178.980 176.870 -0.013 0.000 1.283 125 L CA 0.254 55.076 54.840 -0.029 0.000 1.117 125 L CB -0.598 41.447 42.059 -0.023 0.000 1.444 125 L HN 0.037 nan 8.230 nan 0.000 0.456 126 D N 0.759 121.151 120.400 -0.014 0.000 2.221 126 D HA -0.136 4.511 4.640 0.011 0.000 0.204 126 D C 2.185 178.485 176.300 -0.000 0.000 0.982 126 D CA 1.325 55.323 54.000 -0.002 0.000 0.857 126 D CB 0.145 40.940 40.800 -0.008 0.000 0.934 126 D HN 0.526 nan 8.370 nan 0.000 0.475 127 A N 0.564 123.380 122.820 -0.006 0.000 1.978 127 A HA -0.064 4.262 4.320 0.011 0.000 0.220 127 A C 1.513 179.099 177.584 0.002 0.000 1.170 127 A CA 1.828 53.862 52.037 -0.004 0.000 0.636 127 A CB 0.018 19.013 19.000 -0.008 0.000 0.810 127 A HN 0.457 nan 8.150 nan 0.000 0.448 128 D N -1.164 119.238 120.400 0.005 0.000 2.424 128 D HA 0.089 4.736 4.640 0.011 0.000 0.220 128 D C 0.565 176.875 176.300 0.018 0.000 1.150 128 D CA -0.210 53.796 54.000 0.011 0.000 0.831 128 D CB -0.122 40.685 40.800 0.011 0.000 0.981 128 D HN 0.410 nan 8.370 nan 0.000 0.500 129 R N 1.449 121.960 120.500 0.018 0.000 2.583 129 R HA -0.042 4.305 4.340 0.011 0.000 0.274 129 R C 0.427 176.739 176.300 0.020 0.000 0.998 129 R CA 0.848 56.963 56.100 0.026 0.000 1.081 129 R CB 0.452 30.770 30.300 0.030 0.000 0.940 129 R HN 0.023 nan 8.270 nan 0.000 0.413 130 E N 2.147 122.359 120.200 0.020 0.000 2.639 130 E HA 0.119 4.475 4.350 0.011 0.000 0.225 130 E C -0.917 175.657 176.600 -0.042 0.000 0.921 130 E CA -0.114 56.287 56.400 0.002 0.000 1.184 130 E CB 1.466 31.176 29.700 0.018 0.000 1.160 130 E HN 0.274 nan 8.360 nan 0.000 0.547 131 V N 2.152 122.035 119.914 -0.053 0.000 2.531 131 V HA 0.223 4.350 4.120 0.011 0.000 0.301 131 V C 0.309 176.346 176.094 -0.094 0.000 1.034 131 V CA -0.929 61.254 62.300 -0.195 0.000 0.865 131 V CB 1.609 33.255 31.823 -0.295 0.000 0.995 131 V HN 0.187 nan 8.190 nan 0.000 0.424 132 T N 0.951 115.431 114.554 -0.123 0.000 2.882 132 T HA 0.307 4.663 4.350 0.011 0.000 0.287 132 T C 0.814 175.560 174.700 0.076 0.000 1.014 132 T CA -0.081 62.024 62.100 0.008 0.000 1.049 132 T CB 0.794 69.669 68.868 0.012 0.000 1.001 132 T HN 0.455 nan 8.240 nan 0.000 0.525 133 F N 1.601 121.594 119.950 0.071 0.000 2.186 133 F HA 0.068 4.601 4.527 0.011 0.000 0.299 133 F C 1.830 177.721 175.800 0.151 0.000 1.090 133 F CA 0.847 58.961 58.000 0.190 0.000 1.307 133 F CB -0.299 38.806 39.000 0.175 0.000 1.019 133 F HN 0.536 nan 8.300 nan 0.000 0.489 134 L N 1.349 122.702 121.223 0.216 0.000 2.017 134 L HA -0.194 4.152 4.340 0.011 0.000 0.208 134 L C 2.562 179.411 176.870 -0.035 0.000 1.073 134 L CA 2.427 57.328 54.840 0.103 0.000 0.745 134 L CB -1.185 40.949 42.059 0.124 0.000 0.894 134 L HN 0.446 nan 8.230 nan 0.000 0.432 135 E N -0.581 119.583 120.200 -0.060 0.000 2.077 135 E HA -0.223 4.133 4.350 0.011 0.000 0.193 135 E C 1.971 178.514 176.600 -0.096 0.000 0.989 135 E CA 1.266 57.623 56.400 -0.071 0.000 0.800 135 E CB -0.611 29.030 29.700 -0.097 0.000 0.746 135 E HN 0.489 nan 8.360 nan 0.000 0.452 136 A N 1.420 124.077 122.820 -0.272 0.000 1.898 136 A HA -0.118 4.208 4.320 0.011 0.000 0.216 136 A C 2.422 179.609 177.584 -0.662 0.000 1.181 136 A CA 1.610 53.391 52.037 -0.427 0.000 0.620 136 A CB -0.599 18.029 19.000 -0.621 0.000 0.819 136 A HN 0.275 nan 8.150 nan 0.000 0.442 137 S N -0.454 114.853 115.700 -0.654 0.000 2.368 137 S HA -0.163 4.313 4.470 0.011 0.000 0.225 137 S C 2.080 176.579 174.600 -0.169 0.000 1.030 137 S CA 1.484 59.450 58.200 -0.390 0.000 0.999 137 S CB -0.289 62.765 63.200 -0.242 0.000 0.844 137 S HN 0.610 nan 8.310 nan 0.000 0.459 138 R N -0.318 120.120 120.500 -0.104 0.000 2.092 138 R HA 0.003 4.349 4.340 0.011 0.000 0.231 138 R C 2.075 178.357 176.300 -0.030 0.000 1.119 138 R CA 1.272 57.349 56.100 -0.038 0.000 0.970 138 R CB -0.411 29.887 30.300 -0.003 0.000 0.864 138 R HN 0.418 nan 8.270 nan 0.000 0.440 139 F N 1.500 121.358 119.950 -0.153 0.000 2.102 139 F HA -0.176 4.357 4.527 0.011 0.000 0.298 139 F C 2.297 177.999 175.800 -0.164 0.000 1.105 139 F CA 1.517 59.428 58.000 -0.150 0.000 1.239 139 F CB -0.371 38.539 39.000 -0.151 0.000 0.991 139 F HN -0.019 nan 8.300 nan 0.000 0.474 140 A N -0.134 122.613 122.820 -0.122 0.000 1.908 140 A HA -0.289 4.037 4.320 0.011 0.000 0.218 140 A C 2.089 179.576 177.584 -0.161 0.000 1.181 140 A CA 1.925 53.873 52.037 -0.149 0.000 0.627 140 A CB -1.102 17.854 19.000 -0.073 0.000 0.818 140 A HN 0.570 nan 8.150 nan 0.000 0.445 141 Q N 0.036 119.762 119.800 -0.124 0.000 2.061 141 Q HA -0.229 4.117 4.340 0.011 0.000 0.204 141 Q C 1.923 177.839 176.000 -0.140 0.000 0.984 141 Q CA 2.438 58.184 55.803 -0.095 0.000 0.846 141 Q CB -0.377 28.327 28.738 -0.057 0.000 0.902 141 Q HN 0.645 nan 8.270 nan 0.000 0.421 142 E N 0.172 120.255 120.200 -0.194 0.000 2.118 142 E HA -0.144 4.213 4.350 0.011 0.000 0.195 142 E C 0.693 177.131 176.600 -0.270 0.000 0.992 142 E CA 1.627 57.896 56.400 -0.218 0.000 0.804 142 E CB -0.185 29.370 29.700 -0.242 0.000 0.741 142 E HN 0.469 nan 8.360 nan 0.000 0.458 143 N N 0.777 119.242 118.700 -0.392 0.000 2.251 143 N HA -0.012 4.734 4.740 0.011 0.000 0.217 143 N C -0.749 174.630 175.510 -0.220 0.000 1.124 143 N CA 0.339 53.166 53.050 -0.370 0.000 0.843 143 N CB 0.609 38.712 38.487 -0.641 0.000 1.024 143 N HN 0.102 nan 8.380 nan 0.000 0.501 144 E N 0.470 120.572 120.200 -0.164 0.000 2.269 144 E HA -0.203 4.154 4.350 0.011 0.000 0.223 144 E C -0.504 176.046 176.600 -0.084 0.000 1.244 144 E CA 0.704 57.042 56.400 -0.102 0.000 0.713 144 E CB -1.899 27.751 29.700 -0.083 0.000 1.178 144 E HN 0.497 nan 8.360 nan 0.000 0.370 145 L N -0.549 120.626 121.223 -0.080 0.000 2.325 145 L HA 0.503 4.849 4.340 0.011 0.000 0.278 145 L C 1.131 178.009 176.870 0.014 0.000 1.023 145 L CA -0.919 53.901 54.840 -0.032 0.000 0.811 145 L CB 1.080 43.135 42.059 -0.008 0.000 1.249 145 L HN -0.063 nan 8.230 nan 0.000 0.431 146 M N 2.126 121.740 119.600 0.024 0.000 2.226 146 M HA 0.301 4.788 4.480 0.011 0.000 0.324 146 M C -0.840 175.565 176.300 0.175 0.000 1.112 146 M CA 0.416 55.754 55.300 0.063 0.000 1.176 146 M CB 0.669 33.276 32.600 0.010 0.000 1.430 146 M HN 0.370 nan 8.290 nan 0.000 0.462 147 F N 2.427 122.373 119.950 -0.006 0.000 2.574 147 F HA 0.710 5.243 4.527 0.010 0.000 0.313 147 F C -2.134 173.684 175.800 0.031 0.000 1.130 147 F CA -0.996 57.010 58.000 0.011 0.000 0.936 147 F CB 1.153 40.146 39.000 -0.010 0.000 1.219 147 F HN 0.393 nan 8.300 nan 0.000 0.445 148 L N 4.946 125.831 121.223 -0.562 0.000 2.455 148 L HA 0.427 4.774 4.340 0.011 0.000 0.264 148 L C -0.757 175.704 176.870 -0.682 0.000 0.968 148 L CA -0.842 53.629 54.840 -0.614 0.000 0.827 148 L CB 2.497 44.410 42.059 -0.243 0.000 1.317 148 L HN 0.550 nan 8.230 nan 0.000 0.407 149 E N 1.644 121.529 120.200 -0.525 0.000 2.313 149 E HA 0.410 4.766 4.350 0.011 0.000 0.276 149 E C -0.606 175.909 176.600 -0.141 0.000 1.031 149 E CA -0.185 56.086 56.400 -0.215 0.000 0.857 149 E CB 1.701 31.406 29.700 0.008 0.000 1.040 149 E HN 0.608 nan 8.360 nan 0.000 0.408 150 T N -0.855 113.630 114.554 -0.114 0.000 2.906 150 T HA 0.497 4.854 4.350 0.011 0.000 0.295 150 T C -0.459 174.210 174.700 -0.053 0.000 1.075 150 T CA -0.928 61.127 62.100 -0.075 0.000 1.005 150 T CB 1.839 70.665 68.868 -0.069 0.000 1.136 150 T HN 0.204 nan 8.240 nan 0.000 0.498 151 S N -0.171 115.513 115.700 -0.026 0.000 2.707 151 S HA 0.595 5.072 4.470 0.011 0.000 0.303 151 S C 1.117 175.736 174.600 0.032 0.000 1.132 151 S CA -0.219 57.969 58.200 -0.020 0.000 1.046 151 S CB 0.674 63.844 63.200 -0.049 0.000 1.004 151 S HN 1.096 nan 8.310 nan 0.000 0.483 152 A N 4.935 127.807 122.820 0.086 0.000 2.067 152 A HA 0.069 4.395 4.320 0.011 0.000 0.219 152 A C 1.814 179.571 177.584 0.289 0.000 1.158 152 A CA 1.000 53.166 52.037 0.215 0.000 0.661 152 A CB -0.508 18.666 19.000 0.289 0.000 0.801 152 A HN 0.851 nan 8.150 nan 0.000 0.452 153 L N -0.168 121.040 121.223 -0.025 0.000 1.988 153 L HA -0.131 4.216 4.340 0.011 0.000 0.207 153 L C 2.819 179.620 176.870 -0.116 0.000 1.071 153 L CA 2.270 56.867 54.840 -0.405 0.000 0.744 153 L CB -0.316 41.320 42.059 -0.704 0.000 0.893 153 L HN 0.550 nan 8.230 nan 0.000 0.433 154 T N -4.078 110.429 114.554 -0.078 0.000 3.067 154 T HA 0.193 4.550 4.350 0.011 0.000 0.257 154 T C 1.422 176.131 174.700 0.015 0.000 1.105 154 T CA 0.520 62.600 62.100 -0.034 0.000 1.104 154 T CB 0.323 69.163 68.868 -0.046 0.000 0.925 154 T HN 0.639 nan 8.240 nan 0.000 0.498 155 G N 1.255 110.082 108.800 0.045 0.000 2.176 155 G HA2 -0.275 3.692 3.960 0.011 0.000 0.253 155 G HA3 -0.275 3.692 3.960 0.011 0.000 0.253 155 G C -0.136 174.794 174.900 0.049 0.000 0.979 155 G CA 0.190 45.332 45.100 0.070 0.000 0.641 155 G HN 0.834 nan 8.290 nan 0.000 0.530 156 E N 1.050 121.260 120.200 0.017 0.000 2.415 156 E HA 0.329 4.685 4.350 0.011 0.000 0.260 156 E C 0.639 177.239 176.600 0.000 0.000 1.016 156 E CA 0.419 56.819 56.400 0.000 0.000 0.924 156 E CB 0.020 29.705 29.700 -0.024 0.000 0.961 156 E HN 0.248 nan 8.360 nan 0.000 0.459 157 D N 2.170 122.573 120.400 0.004 0.000 3.046 157 D HA -0.197 4.450 4.640 0.011 0.000 0.210 157 D C 0.888 177.199 176.300 0.017 0.000 1.124 157 D CA 0.934 54.931 54.000 -0.005 0.000 0.986 157 D CB -1.252 39.519 40.800 -0.049 0.000 1.118 157 D HN 0.295 nan 8.370 nan 0.000 0.416 158 V N 0.117 120.072 119.914 0.068 0.000 2.255 158 V HA -0.208 3.918 4.120 0.011 0.000 0.243 158 V C 2.519 178.737 176.094 0.207 0.000 1.038 158 V CA 2.324 64.706 62.300 0.136 0.000 1.008 158 V CB -0.292 31.642 31.823 0.185 0.000 0.645 158 V HN 0.185 nan 8.190 nan 0.000 0.449 159 E N 0.744 121.081 120.200 0.227 0.000 2.097 159 E HA -0.278 4.078 4.350 0.011 0.000 0.196 159 E C 1.957 178.661 176.600 0.173 0.000 1.000 159 E CA 1.986 58.555 56.400 0.283 0.000 0.804 159 E CB -0.214 29.624 29.700 0.231 0.000 0.740 159 E HN 0.653 nan 8.360 nan 0.000 0.454 160 E N 0.037 120.297 120.200 0.100 0.000 2.110 160 E HA -0.134 4.222 4.350 0.011 0.000 0.193 160 E C 1.921 178.530 176.600 0.015 0.000 0.988 160 E CA 1.321 57.753 56.400 0.053 0.000 0.804 160 E CB -0.421 29.292 29.700 0.022 0.000 0.745 160 E HN 0.421 nan 8.360 nan 0.000 0.458 161 A N 0.214 123.014 122.820 -0.033 0.000 1.877 161 A HA -0.167 4.160 4.320 0.011 0.000 0.216 161 A C 1.985 179.460 177.584 -0.181 0.000 1.186 161 A CA 1.314 53.263 52.037 -0.147 0.000 0.620 161 A CB -0.875 17.974 19.000 -0.252 0.000 0.822 161 A HN 0.234 nan 8.150 nan 0.000 0.443 162 F N -0.216 119.600 119.950 -0.223 0.000 2.102 162 F HA -0.144 4.389 4.527 0.010 0.000 0.298 162 F C 2.478 178.269 175.800 -0.014 0.000 1.105 162 F CA 1.596 59.463 58.000 -0.221 0.000 1.239 162 F CB -0.560 37.853 39.000 -0.979 0.000 0.991 162 F HN 0.027 nan 8.300 nan 0.000 0.474 163 V N -0.458 119.555 119.914 0.166 0.000 2.358 163 V HA -0.255 3.872 4.120 0.011 0.000 0.246 163 V C 2.371 178.537 176.094 0.120 0.000 1.047 163 V CA 1.558 63.951 62.300 0.155 0.000 1.035 163 V CB -0.584 31.318 31.823 0.133 0.000 0.658 163 V HN 0.291 nan 8.190 nan 0.000 0.452 164 Q N -1.037 118.806 119.800 0.072 0.000 2.119 164 Q HA -0.196 4.151 4.340 0.011 0.000 0.201 164 Q C 2.413 178.437 176.000 0.041 0.000 0.972 164 Q CA 1.893 57.721 55.803 0.041 0.000 0.847 164 Q CB -1.297 27.446 28.738 0.008 0.000 0.903 164 Q HN 0.717 nan 8.270 nan 0.000 0.433 165 C N 0.565 119.892 119.300 0.045 0.000 2.413 165 C HA -0.094 4.372 4.460 0.011 0.000 0.276 165 C C 2.819 177.896 174.990 0.146 0.000 1.236 165 C CA 1.175 60.202 59.018 0.014 0.000 1.735 165 C CB -1.067 26.613 27.740 -0.101 0.000 2.031 165 C HN 0.576 nan 8.230 nan 0.000 0.474 166 A N 0.307 123.338 122.820 0.353 0.000 1.902 166 A HA -0.147 4.179 4.320 0.011 0.000 0.217 166 A C 2.312 180.024 177.584 0.214 0.000 1.181 166 A CA 1.542 53.823 52.037 0.407 0.000 0.623 166 A CB -0.625 18.599 19.000 0.373 0.000 0.818 166 A HN 0.752 nan 8.150 nan 0.000 0.443 167 R N -0.779 119.796 120.500 0.125 0.000 2.081 167 R HA -0.129 4.217 4.340 0.011 0.000 0.235 167 R C 2.278 178.588 176.300 0.017 0.000 1.131 167 R CA 1.590 57.726 56.100 0.059 0.000 0.960 167 R CB -0.242 30.083 30.300 0.042 0.000 0.856 167 R HN 0.414 nan 8.270 nan 0.000 0.436 168 K N 1.324 121.725 120.400 0.002 0.000 2.026 168 K HA -0.084 4.242 4.320 0.011 0.000 0.208 168 K C 1.839 178.393 176.600 -0.076 0.000 1.048 168 K CA 1.317 57.583 56.287 -0.036 0.000 0.929 168 K CB -0.238 32.234 32.500 -0.046 0.000 0.713 168 K HN 0.081 nan 8.250 nan 0.000 0.439 169 I N 0.304 120.803 120.570 -0.119 0.000 2.163 169 I HA -0.294 3.882 4.170 0.011 0.000 0.243 169 I C 2.125 178.118 176.117 -0.207 0.000 1.085 169 I CA 1.186 62.332 61.300 -0.257 0.000 1.347 169 I CB -0.293 37.367 38.000 -0.567 0.000 1.044 169 I HN 0.110 nan 8.210 nan 0.000 0.408 170 L N 0.532 121.698 121.223 -0.095 0.000 2.131 170 L HA -0.195 4.151 4.340 0.011 0.000 0.210 170 L C 1.780 178.603 176.870 -0.079 0.000 1.092 170 L CA 1.173 55.962 54.840 -0.085 0.000 0.759 170 L CB -0.491 41.522 42.059 -0.076 0.000 0.903 170 L HN 0.334 nan 8.230 nan 0.000 0.435 171 N N -0.604 118.065 118.700 -0.052 0.000 2.412 171 N HA 0.011 4.757 4.740 0.011 0.000 0.184 171 N C 0.508 176.000 175.510 -0.030 0.000 1.101 171 N CA 0.193 53.224 53.050 -0.032 0.000 0.881 171 N CB 0.124 38.599 38.487 -0.020 0.000 0.969 171 N HN 0.212 nan 8.380 nan 0.000 0.459 172 K N 0.000 120.372 120.400 -0.047 0.000 2.780 172 K HA 0.000 4.326 4.320 0.011 0.000 0.191 172 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 172 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543