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 1r1c_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNFVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DFLKPDDSRV IAQTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEHWMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.547 177.584 -0.062 0.000 1.274 1 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 1 A CB 0.000 18.939 19.000 -0.101 0.000 0.831 2 E N -1.392 118.757 120.200 -0.084 0.000 2.451 2 E HA 0.407 4.758 4.350 0.001 0.000 0.295 2 E C -0.544 175.988 176.600 -0.113 0.000 0.966 2 E CA 0.388 56.750 56.400 -0.064 0.000 0.808 2 E CB 1.098 30.771 29.700 -0.044 0.000 1.242 2 E HN 1.582 nan 8.360 nan 0.000 0.412 3 c N 1.317 119.870 118.600 -0.079 0.000 4.326 3 c HA -0.153 4.417 4.570 0.001 0.000 0.284 3 c C 0.719 174.428 174.090 -0.636 0.000 1.419 3 c CA 1.475 57.734 56.329 -0.116 0.000 1.920 3 c CB -2.502 39.954 42.510 -0.091 0.000 1.306 3 c HN 0.671 nan 8.230 nan 0.000 0.786 4 S N -1.692 113.595 115.700 -0.689 0.000 2.588 4 S HA 0.853 5.323 4.470 0.001 0.000 0.275 4 S C -1.110 173.131 174.600 -0.599 0.000 1.130 4 S CA -0.099 57.588 58.200 -0.854 0.000 0.855 4 S CB 2.471 65.395 63.200 -0.460 0.000 1.116 4 S HN 1.330 nan 8.310 nan 0.000 0.472 5 V N 1.157 120.742 119.914 -0.548 0.000 2.971 5 V HA 0.577 4.698 4.120 0.001 0.000 0.309 5 V C -1.951 173.992 176.094 -0.251 0.000 1.130 5 V CA -0.683 61.469 62.300 -0.246 0.000 0.964 5 V CB 2.343 34.135 31.823 -0.053 0.000 1.029 5 V HN 1.073 nan 8.190 nan 0.000 0.427 6 D N 4.596 124.894 120.400 -0.170 0.000 2.232 6 D HA 0.667 5.308 4.640 0.001 0.000 0.242 6 D C -0.782 175.441 176.300 -0.129 0.000 1.093 6 D CA 0.286 54.199 54.000 -0.144 0.000 0.845 6 D CB 1.405 42.150 40.800 -0.091 0.000 1.124 6 D HN 0.367 nan 8.370 nan 0.000 0.467 7 I N 1.601 122.086 120.570 -0.141 0.000 2.569 7 I HA 0.301 4.472 4.170 0.001 0.000 0.296 7 I C -0.167 175.966 176.117 0.027 0.000 1.028 7 I CA -0.765 60.478 61.300 -0.095 0.000 1.082 7 I CB 1.788 39.650 38.000 -0.230 0.000 1.264 7 I HN 0.115 nan 8.210 nan 0.000 0.429 8 Q N 3.045 122.906 119.800 0.101 0.000 2.342 8 Q HA 0.807 5.148 4.340 0.001 0.000 0.267 8 Q C -0.333 175.784 176.000 0.196 0.000 1.038 8 Q CA -0.978 54.902 55.803 0.129 0.000 0.832 8 Q CB 2.563 31.349 28.738 0.079 0.000 1.323 8 Q HN 0.869 nan 8.270 nan 0.000 0.448 9 G N 1.515 110.366 108.800 0.085 0.000 2.530 9 G HA2 0.501 4.461 3.960 0.001 0.000 0.316 9 G HA3 0.501 4.461 3.960 0.001 0.000 0.316 9 G C -0.853 173.838 174.900 -0.348 0.000 1.298 9 G CA -0.441 44.507 45.100 -0.252 0.000 0.948 9 G HN 0.652 nan 8.290 nan 0.000 0.486 10 N N 0.254 118.776 118.700 -0.297 0.000 3.178 10 N HA 0.331 5.072 4.740 0.001 0.000 0.352 10 N C 0.104 175.593 175.510 -0.035 0.000 1.423 10 N CA -0.752 52.192 53.050 -0.176 0.000 0.698 10 N CB 0.592 39.048 38.487 -0.052 0.000 1.400 10 N HN 0.140 nan 8.380 nan 0.000 0.586 11 D N -1.029 119.399 120.400 0.048 0.000 2.355 11 D HA 0.004 4.645 4.640 0.001 0.000 0.218 11 D C 0.482 176.779 176.300 -0.005 0.000 1.004 11 D CA 0.639 54.682 54.000 0.073 0.000 0.880 11 D CB 0.061 40.912 40.800 0.085 0.000 0.911 11 D HN 0.382 nan 8.370 nan 0.000 0.528 12 Q N -0.379 119.398 119.800 -0.039 0.000 2.280 12 Q HA 0.171 4.512 4.340 0.001 0.000 0.201 12 Q C 0.801 176.719 176.000 -0.135 0.000 0.890 12 Q CA -0.284 55.477 55.803 -0.070 0.000 0.947 12 Q CB 0.320 29.027 28.738 -0.052 0.000 1.081 12 Q HN 0.287 nan 8.270 nan 0.000 0.502 13 M N 0.880 120.367 119.600 -0.189 0.000 2.427 13 M HA -0.208 4.272 4.480 0.001 0.000 0.204 13 M C -1.371 174.714 176.300 -0.358 0.000 0.413 13 M CA 0.647 55.735 55.300 -0.354 0.000 0.507 13 M CB -0.387 31.972 32.600 -0.401 0.000 1.823 13 M HN 0.081 nan 8.290 nan 0.000 0.859 14 Q N 0.240 119.840 119.800 -0.334 0.000 2.375 14 Q HA 0.518 4.858 4.340 0.001 0.000 0.271 14 Q C -0.797 175.039 176.000 -0.275 0.000 1.074 14 Q CA -0.530 55.121 55.803 -0.252 0.000 0.808 14 Q CB 1.587 30.264 28.738 -0.101 0.000 1.327 14 Q HN 0.251 nan 8.270 nan 0.000 0.441 15 F N 2.445 122.348 119.950 -0.077 0.000 2.382 15 F HA 0.068 4.596 4.527 0.001 0.000 0.331 15 F C 1.730 177.551 175.800 0.036 0.000 1.121 15 F CA -0.562 57.447 58.000 0.015 0.000 1.183 15 F CB 0.524 39.647 39.000 0.205 0.000 1.207 15 F HN 0.524 nan 8.300 nan 0.000 0.555 16 N N -0.650 118.208 118.700 0.264 0.000 2.457 16 N HA -0.073 4.668 4.740 0.001 0.000 0.180 16 N C 0.378 175.980 175.510 0.154 0.000 1.050 16 N CA 0.484 53.623 53.050 0.148 0.000 0.906 16 N CB -0.217 38.327 38.487 0.094 0.000 0.968 16 N HN 0.485 nan 8.380 nan 0.000 0.445 17 T N -0.171 114.510 114.554 0.211 0.000 2.893 17 T HA 0.361 4.711 4.350 0.001 0.000 0.291 17 T C -0.063 174.846 174.700 0.348 0.000 1.028 17 T CA -0.899 61.327 62.100 0.209 0.000 0.995 17 T CB 1.053 70.004 68.868 0.138 0.000 1.051 17 T HN 0.411 nan 8.240 nan 0.000 0.470 18 N N 2.042 120.905 118.700 0.272 0.000 2.203 18 N HA 0.495 5.235 4.740 0.001 0.000 0.207 18 N C -0.156 175.519 175.510 0.276 0.000 1.130 18 N CA -0.725 52.478 53.050 0.253 0.000 0.861 18 N CB 0.736 39.297 38.487 0.122 0.000 1.005 18 N HN 0.550 nan 8.380 nan 0.000 0.507 19 A N 0.882 123.891 122.820 0.316 0.000 2.488 19 A HA 0.611 4.931 4.320 0.001 0.000 0.295 19 A C -1.452 176.269 177.584 0.230 0.000 1.045 19 A CA -0.608 51.597 52.037 0.280 0.000 0.703 19 A CB 1.187 20.285 19.000 0.163 0.000 1.271 19 A HN 0.222 nan 8.150 nan 0.000 0.400 20 I N 1.996 122.703 120.570 0.228 0.000 2.545 20 I HA 0.569 4.739 4.170 0.001 0.000 0.292 20 I C 0.191 176.343 176.117 0.058 0.000 1.040 20 I CA -0.516 60.848 61.300 0.107 0.000 1.068 20 I CB 2.745 40.765 38.000 0.033 0.000 1.251 20 I HN 0.773 nan 8.210 nan 0.000 0.424 21 T N 3.093 117.655 114.554 0.014 0.000 2.856 21 T HA 0.723 5.074 4.350 0.001 0.000 0.283 21 T C -0.607 173.998 174.700 -0.157 0.000 1.008 21 T CA -0.781 61.297 62.100 -0.038 0.000 0.997 21 T CB 1.912 70.785 68.868 0.009 0.000 0.992 21 T HN 0.443 nan 8.240 nan 0.000 0.454 22 V N 0.295 120.054 119.914 -0.259 0.000 2.540 22 V HA 0.500 4.620 4.120 0.001 0.000 0.302 22 V C -0.351 175.661 176.094 -0.136 0.000 1.035 22 V CA -0.880 61.196 62.300 -0.374 0.000 0.873 22 V CB 1.650 32.945 31.823 -0.880 0.000 0.992 22 V HN 1.032 nan 8.190 nan 0.000 0.428 23 D N 4.329 124.713 120.400 -0.027 0.000 2.412 23 D HA 0.003 4.644 4.640 0.001 0.000 0.257 23 D C 0.976 177.265 176.300 -0.020 0.000 1.217 23 D CA 0.298 54.297 54.000 -0.002 0.000 0.897 23 D CB 1.161 41.978 40.800 0.028 0.000 1.132 23 D HN 0.804 nan 8.370 nan 0.000 0.493 24 K N 2.139 122.527 120.400 -0.020 0.000 2.520 24 K HA -0.122 4.199 4.320 0.001 0.000 0.197 24 K C 1.477 178.069 176.600 -0.012 0.000 1.043 24 K CA 0.639 56.915 56.287 -0.019 0.000 0.944 24 K CB 0.199 32.697 32.500 -0.004 0.000 0.770 24 K HN 0.392 nan 8.250 nan 0.000 0.480 25 S N -0.287 115.409 115.700 -0.007 0.000 2.414 25 S HA -0.037 4.434 4.470 0.001 0.000 0.227 25 S C 1.162 175.755 174.600 -0.011 0.000 1.022 25 S CA 0.042 58.238 58.200 -0.006 0.000 0.958 25 S CB -0.602 62.596 63.200 -0.004 0.000 0.797 25 S HN 0.227 nan 8.310 nan 0.000 0.493 26 c N 3.271 121.866 118.600 -0.008 0.000 2.596 26 c HA 0.180 4.751 4.570 0.001 0.000 0.414 26 c C 1.891 175.962 174.090 -0.031 0.000 1.396 26 c CA -0.274 56.046 56.329 -0.014 0.000 1.698 26 c CB -0.461 42.061 42.510 0.021 0.000 2.572 26 c HN 0.562 nan 8.230 nan 0.000 0.604 27 K N 0.817 121.194 120.400 -0.039 0.000 2.103 27 K HA -0.045 4.276 4.320 0.001 0.000 0.204 27 K C 0.729 177.288 176.600 -0.068 0.000 1.052 27 K CA 1.285 57.546 56.287 -0.042 0.000 0.945 27 K CB 0.152 32.629 32.500 -0.038 0.000 0.722 27 K HN 0.739 nan 8.250 nan 0.000 0.443 28 Q N -1.216 118.525 119.800 -0.099 0.000 2.421 28 Q HA 0.357 4.698 4.340 0.001 0.000 0.280 28 Q C -1.761 174.114 176.000 -0.208 0.000 1.085 28 Q CA -0.770 54.926 55.803 -0.178 0.000 0.807 28 Q CB 2.341 30.985 28.738 -0.157 0.000 1.405 28 Q HN -0.028 nan 8.270 nan 0.000 0.419 29 F N 0.072 119.636 119.950 -0.643 0.000 2.578 29 F HA 0.522 5.049 4.527 0.001 0.000 0.311 29 F C -1.153 174.274 175.800 -0.622 0.000 1.094 29 F CA -0.226 57.399 58.000 -0.624 0.000 0.923 29 F CB 2.236 40.821 39.000 -0.691 0.000 1.230 29 F HN 0.344 nan 8.300 nan 0.000 0.450 30 T N 4.921 118.895 114.554 -0.968 0.000 2.807 30 T HA 0.586 4.936 4.350 0.001 0.000 0.279 30 T C -1.188 173.103 174.700 -0.682 0.000 0.993 30 T CA -0.563 61.164 62.100 -0.620 0.000 0.970 30 T CB 1.637 70.234 68.868 -0.452 0.000 0.950 30 T HN 0.350 nan 8.240 nan 0.000 0.441 31 V N 4.703 124.378 119.914 -0.399 0.000 2.357 31 V HA 0.393 4.514 4.120 0.001 0.000 0.284 31 V C -0.313 175.558 176.094 -0.372 0.000 1.018 31 V CA -1.048 60.963 62.300 -0.481 0.000 0.841 31 V CB 1.249 32.580 31.823 -0.821 0.000 0.991 31 V HN 0.761 nan 8.190 nan 0.000 0.437 32 N N 4.644 123.155 118.700 -0.315 0.000 2.457 32 N HA 0.424 5.165 4.740 0.001 0.000 0.250 32 N C -0.793 174.621 175.510 -0.159 0.000 0.982 32 N CA -0.366 52.566 53.050 -0.197 0.000 0.941 32 N CB 2.076 40.468 38.487 -0.159 0.000 1.120 32 N HN 0.543 nan 8.380 nan 0.000 0.505 33 L N 2.160 123.328 121.223 -0.093 0.000 2.309 33 L HA 0.538 4.878 4.340 0.001 0.000 0.282 33 L C 0.021 176.932 176.870 0.068 0.000 1.036 33 L CA -0.192 54.648 54.840 -0.000 0.000 0.806 33 L CB 1.071 43.179 42.059 0.081 0.000 1.220 33 L HN 0.532 nan 8.230 nan 0.000 0.429 34 S N 2.625 118.387 115.700 0.103 0.000 2.632 34 S HA 0.552 5.022 4.470 0.001 0.000 0.289 34 S C -0.977 173.753 174.600 0.217 0.000 1.115 34 S CA -0.711 57.571 58.200 0.136 0.000 0.889 34 S CB 1.501 64.754 63.200 0.088 0.000 1.116 34 S HN 0.749 nan 8.310 nan 0.000 0.486 35 H N 2.249 121.389 119.070 0.117 0.000 2.866 35 H HA 0.425 4.982 4.556 0.001 0.000 0.287 35 H C -2.466 172.915 175.328 0.087 0.000 1.106 35 H CA -2.195 53.936 56.048 0.138 0.000 1.396 35 H CB 1.672 31.519 29.762 0.143 0.000 1.469 35 H HN 0.452 nan 8.280 nan 0.000 0.500 36 P HA 0.094 nan 4.420 nan 0.000 0.249 36 P C 0.816 178.243 177.300 0.211 0.000 1.241 36 P CA 0.128 63.342 63.100 0.189 0.000 0.781 36 P CB 0.334 32.099 31.700 0.109 0.000 1.088 37 G N 0.761 109.803 108.800 0.404 0.000 2.563 37 G HA2 0.108 4.068 3.960 0.001 0.000 0.283 37 G HA3 0.108 4.068 3.960 0.001 0.000 0.283 37 G C 0.611 175.583 174.900 0.120 0.000 1.309 37 G CA -0.337 44.940 45.100 0.294 0.000 1.022 37 G HN -0.002 nan 8.290 nan 0.000 0.501 38 N N -1.395 117.343 118.700 0.063 0.000 2.197 38 N HA 0.143 4.884 4.740 0.001 0.000 0.201 38 N C 0.465 175.946 175.510 -0.048 0.000 1.148 38 N CA -0.093 52.952 53.050 -0.008 0.000 0.883 38 N CB 0.401 38.892 38.487 0.007 0.000 1.012 38 N HN 0.260 nan 8.380 nan 0.000 0.507 39 L N 2.440 123.641 121.223 -0.037 0.000 2.395 39 L HA 0.341 4.681 4.340 0.001 0.000 0.269 39 L C -1.860 174.915 176.870 -0.157 0.000 1.133 39 L CA -1.512 53.291 54.840 -0.063 0.000 0.812 39 L CB 0.791 42.840 42.059 -0.017 0.000 1.125 39 L HN -0.082 nan 8.230 nan 0.000 0.452 40 P HA 0.104 nan 4.420 nan 0.000 0.278 40 P C -0.493 176.753 177.300 -0.091 0.000 1.266 40 P CA -0.678 62.358 63.100 -0.107 0.000 0.807 40 P CB 0.684 32.358 31.700 -0.043 0.000 1.094 41 K N 0.844 121.213 120.400 -0.052 0.000 2.362 41 K HA -0.125 4.195 4.320 0.001 0.000 0.200 41 K C 1.036 177.720 176.600 0.141 0.000 1.046 41 K CA 1.761 58.057 56.287 0.015 0.000 0.952 41 K CB -0.843 31.696 32.500 0.065 0.000 0.753 41 K HN 0.449 nan 8.250 nan 0.000 0.466 42 N N 0.298 119.086 118.700 0.147 0.000 2.461 42 N HA -0.070 4.670 4.740 0.001 0.000 0.188 42 N C 1.333 177.026 175.510 0.305 0.000 1.134 42 N CA 0.274 53.495 53.050 0.286 0.000 0.878 42 N CB 0.980 39.576 38.487 0.181 0.000 0.972 42 N HN 0.095 nan 8.380 nan 0.000 0.456 43 V N -0.976 119.000 119.914 0.103 0.000 3.539 43 V HA 0.367 4.487 4.120 0.001 0.000 0.262 43 V C 0.247 176.206 176.094 -0.225 0.000 1.381 43 V CA 0.195 62.528 62.300 0.053 0.000 1.060 43 V CB 0.541 32.388 31.823 0.038 0.000 0.842 43 V HN 0.322 nan 8.190 nan 0.000 0.445 44 M N 1.323 120.702 119.600 -0.368 0.000 4.045 44 M HA 0.572 5.052 4.480 0.001 0.000 0.498 44 M C 0.221 176.161 176.300 -0.600 0.000 1.896 44 M CA 0.018 55.049 55.300 -0.447 0.000 0.626 44 M CB 0.255 32.762 32.600 -0.155 0.000 1.458 44 M HN 0.226 nan 8.290 nan 0.000 0.556 45 G N 0.559 108.927 108.800 -0.720 0.000 2.491 45 G HA2 0.454 4.414 3.960 0.001 0.000 0.242 45 G HA3 0.454 4.414 3.960 0.001 0.000 0.242 45 G C -0.913 173.851 174.900 -0.227 0.000 1.266 45 G CA -0.030 44.920 45.100 -0.248 0.000 0.844 45 G HN 0.598 nan 8.290 nan 0.000 0.571 46 H N 0.402 119.627 119.070 0.259 0.000 2.806 46 H HA 0.368 4.925 4.556 0.001 0.000 0.367 46 H C -0.264 175.255 175.328 0.319 0.000 1.136 46 H CA -0.895 55.310 56.048 0.262 0.000 1.178 46 H CB 2.255 32.115 29.762 0.162 0.000 1.718 46 H HN 0.698 nan 8.280 nan 0.000 0.540 47 N N 0.778 119.773 118.700 0.491 0.000 2.577 47 N HA 0.382 5.122 4.740 0.001 0.000 0.285 47 N C -1.518 174.292 175.510 0.499 0.000 1.309 47 N CA -0.920 52.384 53.050 0.423 0.000 0.798 47 N CB 1.787 40.474 38.487 0.333 0.000 1.463 47 N HN 0.411 nan 8.380 nan 0.000 0.518 48 F N 0.490 120.580 119.950 0.232 0.000 2.427 48 F HA 0.686 5.214 4.527 0.001 0.000 0.348 48 F C -1.594 174.212 175.800 0.010 0.000 1.125 48 F CA -0.671 57.409 58.000 0.134 0.000 0.989 48 F CB 1.081 40.083 39.000 0.003 0.000 1.165 48 F HN 0.260 nan 8.300 nan 0.000 0.442 49 V N 7.474 127.068 119.914 -0.534 0.000 2.531 49 V HA 0.476 4.596 4.120 0.001 0.000 0.301 49 V C -1.089 174.376 176.094 -1.049 0.000 1.034 49 V CA -0.770 61.176 62.300 -0.590 0.000 0.865 49 V CB 1.683 33.246 31.823 -0.434 0.000 0.995 49 V HN 0.719 nan 8.190 nan 0.000 0.424 50 L N 5.206 126.070 121.223 -0.599 0.000 2.341 50 L HA 0.947 5.288 4.340 0.001 0.000 0.278 50 L C 0.002 176.752 176.870 -0.200 0.000 1.005 50 L CA 0.533 55.094 54.840 -0.465 0.000 0.818 50 L CB 1.986 43.841 42.059 -0.340 0.000 1.259 50 L HN 0.896 nan 8.230 nan 0.000 0.418 51 S N 1.091 116.801 115.700 0.017 0.000 2.705 51 S HA 0.723 5.193 4.470 0.001 0.000 0.280 51 S C -0.298 174.508 174.600 0.343 0.000 1.174 51 S CA -0.164 58.159 58.200 0.206 0.000 0.823 51 S CB 1.022 64.400 63.200 0.296 0.000 1.162 51 S HN 0.868 nan 8.310 nan 0.000 0.487 52 T N -1.212 113.523 114.554 0.302 0.000 2.813 52 T HA 0.587 4.937 4.350 0.001 0.000 0.297 52 T C 1.665 176.431 174.700 0.110 0.000 1.036 52 T CA -0.192 62.014 62.100 0.178 0.000 1.044 52 T CB 0.248 69.147 68.868 0.051 0.000 0.993 52 T HN 1.325 nan 8.240 nan 0.000 0.535 53 A N 1.033 123.863 122.820 0.016 0.000 1.940 53 A HA 0.123 4.444 4.320 0.001 0.000 0.219 53 A C 2.557 180.125 177.584 -0.027 0.000 1.176 53 A CA 1.806 53.843 52.037 0.000 0.000 0.631 53 A CB -1.434 17.532 19.000 -0.058 0.000 0.814 53 A HN 1.214 nan 8.150 nan 0.000 0.446 54 A N -1.020 121.778 122.820 -0.037 0.000 2.021 54 A HA 0.017 4.337 4.320 0.001 0.000 0.216 54 A C 1.509 179.080 177.584 -0.021 0.000 1.163 54 A CA 1.302 53.313 52.037 -0.044 0.000 0.676 54 A CB -0.191 18.779 19.000 -0.051 0.000 0.818 54 A HN 0.373 nan 8.150 nan 0.000 0.453 55 D N -0.779 119.631 120.400 0.017 0.000 2.349 55 D HA -0.009 4.632 4.640 0.001 0.000 0.224 55 D C 1.642 177.947 176.300 0.008 0.000 1.029 55 D CA 0.330 54.347 54.000 0.030 0.000 0.879 55 D CB -0.066 40.779 40.800 0.075 0.000 0.906 55 D HN 0.550 nan 8.370 nan 0.000 0.528 56 M N 0.311 119.890 119.600 -0.034 0.000 2.080 56 M HA -0.296 4.185 4.480 0.001 0.000 0.260 56 M C 2.077 178.177 176.300 -0.333 0.000 1.068 56 M CA 1.651 56.804 55.300 -0.245 0.000 1.109 56 M CB 0.151 32.569 32.600 -0.302 0.000 1.342 56 M HN -0.178 nan 8.290 nan 0.000 0.405 57 Q N 0.208 119.883 119.800 -0.209 0.000 2.084 57 Q HA -0.065 4.276 4.340 0.001 0.000 0.202 57 Q C 1.866 177.792 176.000 -0.123 0.000 0.978 57 Q CA 2.362 58.059 55.803 -0.176 0.000 0.844 57 Q CB -0.999 27.667 28.738 -0.119 0.000 0.898 57 Q HN 0.649 nan 8.270 nan 0.000 0.426 58 G N -0.601 108.153 108.800 -0.077 0.000 2.418 58 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 58 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 58 G C 1.419 176.309 174.900 -0.018 0.000 1.158 58 G CA 1.014 46.092 45.100 -0.036 0.000 0.771 58 G HN 0.313 nan 8.290 nan 0.000 0.545 59 V N 0.391 120.302 119.914 -0.005 0.000 2.515 59 V HA -0.130 3.991 4.120 0.001 0.000 0.250 59 V C 2.968 179.090 176.094 0.047 0.000 1.058 59 V CA 1.206 63.546 62.300 0.066 0.000 1.064 59 V CB -0.047 31.894 31.823 0.196 0.000 0.675 59 V HN 0.246 nan 8.190 nan 0.000 0.461 60 V N -0.139 119.733 119.914 -0.069 0.000 2.270 60 V HA -0.251 3.869 4.120 0.001 0.000 0.245 60 V C 2.585 178.657 176.094 -0.036 0.000 1.043 60 V CA 2.660 64.915 62.300 -0.076 0.000 1.014 60 V CB -0.933 30.756 31.823 -0.223 0.000 0.645 60 V HN 0.589 nan 8.190 nan 0.000 0.447 61 T N -0.099 114.424 114.554 -0.052 0.000 2.684 61 T HA -0.198 4.153 4.350 0.001 0.000 0.267 61 T C 1.576 176.273 174.700 -0.005 0.000 1.036 61 T CA 1.795 63.875 62.100 -0.035 0.000 1.148 61 T CB -0.387 68.459 68.868 -0.037 0.000 0.863 61 T HN 0.498 nan 8.240 nan 0.000 0.436 62 D N 0.630 121.037 120.400 0.011 0.000 2.269 62 D HA 0.039 4.680 4.640 0.001 0.000 0.208 62 D C 2.270 178.604 176.300 0.055 0.000 0.963 62 D CA 0.700 54.717 54.000 0.028 0.000 0.864 62 D CB -0.548 40.270 40.800 0.029 0.000 0.936 62 D HN 0.489 nan 8.370 nan 0.000 0.505 63 G N 1.115 109.960 108.800 0.074 0.000 2.403 63 G HA2 -0.225 3.735 3.960 0.001 0.000 0.216 63 G HA3 -0.225 3.735 3.960 0.001 0.000 0.216 63 G C 1.543 176.549 174.900 0.177 0.000 1.154 63 G CA 0.439 45.618 45.100 0.132 0.000 0.784 63 G HN 0.188 nan 8.290 nan 0.000 0.538 64 M N 1.011 120.665 119.600 0.091 0.000 2.080 64 M HA -0.038 4.442 4.480 0.001 0.000 0.260 64 M C 2.735 179.106 176.300 0.119 0.000 1.068 64 M CA 1.968 57.308 55.300 0.067 0.000 1.109 64 M CB -0.151 32.411 32.600 -0.062 0.000 1.342 64 M HN 0.264 nan 8.290 nan 0.000 0.405 65 A N -0.470 122.387 122.820 0.061 0.000 1.972 65 A HA -0.123 4.197 4.320 0.001 0.000 0.219 65 A C 2.063 179.672 177.584 0.042 0.000 1.169 65 A CA 2.045 54.108 52.037 0.043 0.000 0.635 65 A CB -0.857 18.155 19.000 0.021 0.000 0.810 65 A HN 0.650 nan 8.150 nan 0.000 0.446 66 S N -1.032 114.698 115.700 0.050 0.000 2.442 66 S HA 0.329 4.800 4.470 0.001 0.000 0.236 66 S C 1.165 175.731 174.600 -0.056 0.000 1.007 66 S CA 0.821 59.025 58.200 0.007 0.000 0.965 66 S CB -0.630 62.579 63.200 0.016 0.000 0.773 66 S HN 1.800 nan 8.310 nan 0.000 0.504 67 G N 0.575 109.342 108.800 -0.055 0.000 2.699 67 G HA2 -0.115 3.845 3.960 0.001 0.000 0.686 67 G HA3 -0.115 3.845 3.960 0.001 0.000 0.686 67 G C 0.072 174.452 174.900 -0.866 0.000 1.301 67 G CA -0.263 44.666 45.100 -0.286 0.000 0.816 67 G HN 0.339 nan 8.290 nan 0.000 0.595 68 L N -0.045 120.622 121.223 -0.926 0.000 2.012 68 L HA 0.067 4.407 4.340 0.001 0.000 0.210 68 L C 2.202 178.748 176.870 -0.539 0.000 1.073 68 L CA 3.133 57.347 54.840 -1.044 0.000 0.748 68 L CB -0.534 41.293 42.059 -0.387 0.000 0.891 68 L HN 0.620 nan 8.230 nan 0.000 0.431 69 D N -0.140 120.074 120.400 -0.310 0.000 2.263 69 D HA -0.117 4.523 4.640 0.001 0.000 0.208 69 D C 1.336 177.544 176.300 -0.155 0.000 0.971 69 D CA 1.033 54.930 54.000 -0.172 0.000 0.867 69 D CB -0.025 40.708 40.800 -0.113 0.000 0.929 69 D HN 0.478 nan 8.370 nan 0.000 0.492 70 K N 0.546 120.821 120.400 -0.209 0.000 2.446 70 K HA 0.051 4.372 4.320 0.001 0.000 0.203 70 K C -0.387 176.144 176.600 -0.114 0.000 1.027 70 K CA -0.058 56.153 56.287 -0.127 0.000 1.166 70 K CB 0.827 33.271 32.500 -0.093 0.000 0.869 70 K HN -0.085 nan 8.250 nan 0.000 0.504 71 D N 0.498 120.797 120.400 -0.169 0.000 2.981 71 D HA -0.184 4.457 4.640 0.001 0.000 0.223 71 D C -0.507 175.817 176.300 0.040 0.000 1.151 71 D CA 0.680 54.653 54.000 -0.046 0.000 0.827 71 D CB -1.579 39.256 40.800 0.058 0.000 1.101 71 D HN 0.315 nan 8.370 nan 0.000 0.426 72 F N -1.811 118.145 119.950 0.010 0.000 3.048 72 F HA -0.275 4.252 4.527 0.001 0.000 0.269 72 F C 0.519 176.339 175.800 0.034 0.000 0.960 72 F CA 0.677 58.669 58.000 -0.013 0.000 0.909 72 F CB -1.503 37.465 39.000 -0.054 0.000 0.837 72 F HN 0.209 nan 8.300 nan 0.000 0.768 73 L N 0.008 121.310 121.223 0.131 0.000 2.436 73 L HA 0.331 4.671 4.340 0.001 0.000 0.268 73 L C 0.275 177.185 176.870 0.067 0.000 0.974 73 L CA -1.000 53.909 54.840 0.114 0.000 0.826 73 L CB 2.121 44.245 42.059 0.108 0.000 1.291 73 L HN 0.009 nan 8.230 nan 0.000 0.406 74 K N 4.330 124.772 120.400 0.069 0.000 2.416 74 K HA 0.242 4.563 4.320 0.001 0.000 0.283 74 K C -2.322 174.302 176.600 0.040 0.000 1.037 74 K CA -1.257 55.058 56.287 0.046 0.000 0.995 74 K CB 0.804 33.332 32.500 0.046 0.000 0.938 74 K HN 0.160 nan 8.250 nan 0.000 0.475 75 P HA -0.038 nan 4.420 nan 0.000 0.265 75 P C -1.130 176.188 177.300 0.029 0.000 1.193 75 P CA 0.293 63.408 63.100 0.025 0.000 0.765 75 P CB 0.360 32.069 31.700 0.015 0.000 0.823 76 D N -0.571 119.848 120.400 0.032 0.000 2.701 76 D HA -0.203 4.438 4.640 0.001 0.000 0.235 76 D C -0.091 176.230 176.300 0.035 0.000 1.155 76 D CA 0.911 54.930 54.000 0.032 0.000 0.649 76 D CB -1.007 39.809 40.800 0.026 0.000 1.050 76 D HN 0.463 nan 8.370 nan 0.000 0.425 77 D N 0.661 121.087 120.400 0.042 0.000 2.382 77 D HA 0.064 4.705 4.640 0.001 0.000 0.259 77 D C 1.298 177.626 176.300 0.048 0.000 1.224 77 D CA 0.245 54.273 54.000 0.047 0.000 0.894 77 D CB 0.876 41.712 40.800 0.060 0.000 1.127 77 D HN 0.141 nan 8.370 nan 0.000 0.487 78 S N 3.747 119.473 115.700 0.043 0.000 2.515 78 S HA -0.088 4.383 4.470 0.001 0.000 0.231 78 S C 1.528 176.159 174.600 0.051 0.000 0.987 78 S CA 0.345 58.571 58.200 0.043 0.000 0.936 78 S CB 0.021 63.243 63.200 0.038 0.000 0.766 78 S HN 0.513 nan 8.310 nan 0.000 0.528 79 R N 0.581 121.117 120.500 0.060 0.000 2.275 79 R HA 0.241 4.582 4.340 0.001 0.000 0.199 79 R C -0.289 176.061 176.300 0.082 0.000 0.989 79 R CA 0.102 56.247 56.100 0.075 0.000 1.016 79 R CB -0.003 30.348 30.300 0.084 0.000 0.918 79 R HN 0.264 nan 8.270 nan 0.000 0.473 80 V N 1.897 121.850 119.914 0.065 0.000 2.427 80 V HA 0.056 4.176 4.120 0.001 0.000 0.268 80 V C 1.386 177.477 176.094 -0.005 0.000 1.046 80 V CA 0.137 62.462 62.300 0.041 0.000 0.970 80 V CB 1.173 33.024 31.823 0.047 0.000 1.001 80 V HN 0.208 nan 8.190 nan 0.000 0.476 81 I N 3.669 124.200 120.570 -0.064 0.000 2.406 81 I HA 0.177 4.348 4.170 0.001 0.000 0.249 81 I C 1.057 177.040 176.117 -0.222 0.000 1.122 81 I CA 1.089 62.296 61.300 -0.155 0.000 1.431 81 I CB 0.160 38.004 38.000 -0.260 0.000 1.087 81 I HN 0.705 nan 8.210 nan 0.000 0.424 82 A N 0.896 123.589 122.820 -0.211 0.000 2.566 82 A HA 0.657 4.978 4.320 0.001 0.000 0.297 82 A C -1.236 176.350 177.584 0.003 0.000 1.059 82 A CA -0.538 51.431 52.037 -0.113 0.000 0.691 82 A CB 1.301 20.132 19.000 -0.282 0.000 1.282 82 A HN 0.201 nan 8.150 nan 0.000 0.401 83 Q N 0.245 120.099 119.800 0.090 0.000 2.340 83 Q HA 0.745 5.086 4.340 0.001 0.000 0.276 83 Q C -0.557 175.539 176.000 0.160 0.000 1.048 83 Q CA -0.488 55.387 55.803 0.120 0.000 0.832 83 Q CB 1.849 30.635 28.738 0.081 0.000 1.373 83 Q HN 0.974 nan 8.270 nan 0.000 0.409 84 T N -1.307 113.368 114.554 0.201 0.000 2.910 84 T HA 0.539 4.890 4.350 0.001 0.000 0.279 84 T C 0.075 174.868 174.700 0.155 0.000 0.989 84 T CA -0.813 61.389 62.100 0.170 0.000 0.968 84 T CB 1.172 70.156 68.868 0.194 0.000 1.135 84 T HN 0.782 nan 8.240 nan 0.000 0.562 85 K N -0.100 120.380 120.400 0.134 0.000 2.117 85 K HA 0.495 4.815 4.320 0.001 0.000 0.240 85 K C -0.450 176.255 176.600 0.174 0.000 1.031 85 K CA -0.977 55.386 56.287 0.127 0.000 0.909 85 K CB 0.300 32.855 32.500 0.092 0.000 1.097 85 K HN 0.439 nan 8.250 nan 0.000 0.492 86 L N 2.506 123.833 121.223 0.175 0.000 2.360 86 L HA 0.277 4.618 4.340 0.001 0.000 0.276 86 L C -0.319 176.664 176.870 0.189 0.000 1.121 86 L CA -0.015 54.963 54.840 0.229 0.000 0.845 86 L CB 0.190 42.403 42.059 0.255 0.000 1.143 86 L HN 0.671 nan 8.230 nan 0.000 0.452 87 I N 1.688 122.388 120.570 0.217 0.000 2.797 87 I HA 0.976 5.147 4.170 0.001 0.000 0.307 87 I C 0.162 176.362 176.117 0.138 0.000 1.033 87 I CA -0.622 60.777 61.300 0.165 0.000 1.071 87 I CB 1.940 40.049 38.000 0.182 0.000 1.255 87 I HN 0.601 nan 8.210 nan 0.000 0.445 88 G N 1.223 110.027 108.800 0.007 0.000 3.262 88 G HA2 0.384 4.345 3.960 0.001 0.000 0.229 88 G HA3 0.384 4.345 3.960 0.001 0.000 0.229 88 G C -0.898 173.729 174.900 -0.455 0.000 1.280 88 G CA -0.719 44.247 45.100 -0.223 0.000 0.951 88 G HN 0.755 nan 8.290 nan 0.000 0.589 89 S N -0.725 114.590 115.700 -0.642 0.000 2.593 89 S HA 0.362 4.833 4.470 0.001 0.000 0.300 89 S C 1.648 176.141 174.600 -0.177 0.000 1.267 89 S CA 1.570 59.470 58.200 -0.500 0.000 1.065 89 S CB -0.288 62.740 63.200 -0.287 0.000 0.807 89 S HN 2.405 nan 8.310 nan 0.000 0.499 90 G N 3.432 112.200 108.800 -0.053 0.000 2.184 90 G HA2 -0.228 3.733 3.960 0.001 0.000 0.264 90 G HA3 -0.228 3.733 3.960 0.001 0.000 0.264 90 G C -0.006 174.904 174.900 0.017 0.000 0.975 90 G CA 0.624 45.724 45.100 -0.000 0.000 0.642 90 G HN 0.730 nan 8.290 nan 0.000 0.536 91 E N 0.204 120.418 120.200 0.023 0.000 2.267 91 E HA 0.660 5.010 4.350 0.001 0.000 0.258 91 E C 0.357 177.006 176.600 0.081 0.000 1.074 91 E CA -0.384 56.043 56.400 0.045 0.000 0.915 91 E CB 0.879 30.601 29.700 0.038 0.000 1.186 91 E HN 0.533 nan 8.360 nan 0.000 0.439 92 K N 0.552 120.993 120.400 0.068 0.000 2.556 92 K HA 0.591 4.912 4.320 0.001 0.000 0.274 92 K C -1.762 174.872 176.600 0.058 0.000 0.966 92 K CA -0.836 55.492 56.287 0.068 0.000 0.865 92 K CB 2.196 34.720 32.500 0.041 0.000 1.444 92 K HN 0.345 nan 8.250 nan 0.000 0.433 93 D N -0.213 120.218 120.400 0.052 0.000 2.717 93 D HA 0.419 5.059 4.640 0.001 0.000 0.223 93 D C -1.625 174.678 176.300 0.005 0.000 1.240 93 D CA -0.125 53.899 54.000 0.040 0.000 0.801 93 D CB 2.661 43.505 40.800 0.072 0.000 1.556 93 D HN 0.567 nan 8.370 nan 0.000 0.462 94 S N 0.318 116.010 115.700 -0.013 0.000 2.600 94 S HA 0.801 5.272 4.470 0.001 0.000 0.300 94 S C -1.293 173.291 174.600 -0.027 0.000 1.087 94 S CA -0.745 57.421 58.200 -0.056 0.000 0.965 94 S CB 2.059 65.209 63.200 -0.083 0.000 1.089 94 S HN 0.353 nan 8.310 nan 0.000 0.496 95 V N 1.977 121.866 119.914 -0.042 0.000 2.686 95 V HA 0.671 4.791 4.120 0.001 0.000 0.306 95 V C -1.106 175.009 176.094 0.035 0.000 1.065 95 V CA -0.133 62.189 62.300 0.037 0.000 0.894 95 V CB 2.184 34.077 31.823 0.117 0.000 1.004 95 V HN 0.947 nan 8.190 nan 0.000 0.424 96 T N 7.776 122.355 114.554 0.041 0.000 2.807 96 T HA 0.748 5.099 4.350 0.001 0.000 0.279 96 T C -0.810 173.942 174.700 0.086 0.000 0.993 96 T CA -0.105 61.971 62.100 -0.041 0.000 0.970 96 T CB 0.899 69.703 68.868 -0.106 0.000 0.950 96 T HN 0.654 nan 8.240 nan 0.000 0.441 97 F N -0.667 119.292 119.950 0.015 0.000 2.629 97 F HA 0.659 5.186 4.527 0.001 0.000 0.316 97 F C -0.632 175.174 175.800 0.011 0.000 1.081 97 F CA -1.532 56.477 58.000 0.015 0.000 0.954 97 F CB 0.798 39.809 39.000 0.019 0.000 1.337 97 F HN 0.188 nan 8.300 nan 0.000 0.474 98 D N 1.843 122.331 120.400 0.146 0.000 2.382 98 D HA 0.094 4.735 4.640 0.001 0.000 0.259 98 D C 1.405 177.774 176.300 0.116 0.000 1.224 98 D CA 0.191 54.227 54.000 0.061 0.000 0.894 98 D CB 1.871 42.713 40.800 0.071 0.000 1.127 98 D HN 0.490 nan 8.370 nan 0.000 0.487 99 V N 3.105 123.005 119.914 -0.024 0.000 2.380 99 V HA -0.322 3.799 4.120 0.001 0.000 0.251 99 V C 2.464 178.558 176.094 -0.001 0.000 1.063 99 V CA 2.319 64.608 62.300 -0.018 0.000 1.055 99 V CB -0.644 31.136 31.823 -0.073 0.000 0.657 99 V HN 0.705 nan 8.190 nan 0.000 0.455 100 S N -0.462 115.244 115.700 0.011 0.000 2.512 100 S HA -0.290 4.180 4.470 0.001 0.000 0.253 100 S C 1.669 176.290 174.600 0.035 0.000 0.984 100 S CA 1.761 59.974 58.200 0.022 0.000 0.962 100 S CB -0.592 62.624 63.200 0.026 0.000 0.747 100 S HN 0.678 nan 8.310 nan 0.000 0.525 101 K N 0.269 120.694 120.400 0.042 0.000 2.444 101 K HA 0.309 4.630 4.320 0.001 0.000 0.193 101 K C -0.167 176.415 176.600 -0.030 0.000 1.024 101 K CA 0.060 56.368 56.287 0.035 0.000 1.077 101 K CB 0.019 32.553 32.500 0.057 0.000 0.833 101 K HN 0.450 nan 8.250 nan 0.000 0.517 102 L N 3.153 124.297 121.223 -0.132 0.000 2.328 102 L HA 0.185 4.525 4.340 0.001 0.000 0.280 102 L C -0.573 176.426 176.870 0.214 0.000 1.111 102 L CA -0.519 54.123 54.840 -0.331 0.000 0.909 102 L CB 0.183 41.729 42.059 -0.855 0.000 1.277 102 L HN -0.025 nan 8.230 nan 0.000 0.433 103 K N 1.881 122.563 120.400 0.471 0.000 2.350 103 K HA 0.192 4.512 4.320 0.001 0.000 0.279 103 K C 0.008 176.849 176.600 0.401 0.000 1.027 103 K CA -0.548 55.937 56.287 0.330 0.000 0.969 103 K CB 0.920 33.550 32.500 0.217 0.000 0.954 103 K HN 0.324 nan 8.250 nan 0.000 0.474 104 E N 0.782 121.126 120.200 0.239 0.000 2.652 104 E HA -0.123 4.228 4.350 0.001 0.000 0.255 104 E C 0.932 177.573 176.600 0.068 0.000 0.952 104 E CA 1.259 57.757 56.400 0.164 0.000 0.947 104 E CB 0.087 29.844 29.700 0.094 0.000 0.912 104 E HN 0.837 nan 8.360 nan 0.000 0.489 105 G N 3.203 111.994 108.800 -0.015 0.000 2.253 105 G HA2 -0.262 3.699 3.960 0.001 0.000 0.251 105 G HA3 -0.262 3.699 3.960 0.001 0.000 0.251 105 G C 0.384 175.132 174.900 -0.254 0.000 0.998 105 G CA 0.196 45.224 45.100 -0.121 0.000 0.621 105 G HN 0.533 nan 8.290 nan 0.000 0.524 106 E N 0.826 120.812 120.200 -0.356 0.000 2.425 106 E HA 0.414 4.764 4.350 0.001 0.000 0.258 106 E C -0.036 175.880 176.600 -1.140 0.000 1.151 106 E CA 0.123 56.142 56.400 -0.634 0.000 0.958 106 E CB 0.233 29.534 29.700 -0.666 0.000 0.968 106 E HN 0.567 nan 8.360 nan 0.000 0.451 107 H N 0.095 118.553 119.070 -1.021 0.000 2.529 107 H HA 0.371 4.928 4.556 0.001 0.000 0.348 107 H C -0.649 174.232 175.328 -0.745 0.000 1.079 107 H CA -0.501 55.087 56.048 -0.768 0.000 1.198 107 H CB 0.859 30.416 29.762 -0.341 0.000 1.521 107 H HN 0.249 nan 8.280 nan 0.000 0.514 108 W N 3.400 124.768 121.300 0.114 0.000 2.736 108 W HA 0.472 5.133 4.660 0.001 0.000 0.335 108 W C -0.806 175.766 176.519 0.089 0.000 1.059 108 W CA -0.795 56.599 57.345 0.082 0.000 1.226 108 W CB 1.789 31.272 29.460 0.038 0.000 1.416 108 W HN 0.321 nan 8.180 nan 0.000 0.505 109 M N 3.271 123.057 119.600 0.309 0.000 2.528 109 M HA 0.430 4.911 4.480 0.001 0.000 0.321 109 M C -0.671 175.717 176.300 0.148 0.000 1.153 109 M CA -0.886 54.540 55.300 0.211 0.000 0.951 109 M CB 1.601 34.334 32.600 0.222 0.000 1.705 109 M HN 0.354 nan 8.290 nan 0.000 0.451 110 F N 1.423 121.340 119.950 -0.055 0.000 2.507 110 F HA 0.974 5.501 4.527 0.001 0.000 0.327 110 F C -1.125 174.552 175.800 -0.204 0.000 1.068 110 F CA -1.196 56.488 58.000 -0.526 0.000 0.965 110 F CB 1.252 39.769 39.000 -0.805 0.000 1.192 110 F HN 0.537 nan 8.300 nan 0.000 0.476 111 F N -0.188 119.759 119.950 -0.004 0.000 2.842 111 F HA 0.509 5.037 4.527 0.001 0.000 0.319 111 F C -1.608 174.384 175.800 0.320 0.000 1.159 111 F CA -1.993 56.127 58.000 0.200 0.000 0.902 111 F CB 0.207 39.230 39.000 0.037 0.000 1.311 111 F HN 0.856 nan 8.300 nan 0.000 0.453 112 C N 1.592 121.250 119.300 0.595 0.000 2.350 112 C HA 0.661 5.122 4.460 0.001 0.000 0.348 112 C C 1.369 176.615 174.990 0.427 0.000 1.260 112 C CA 0.647 59.941 59.018 0.460 0.000 1.966 112 C CB 0.561 28.482 27.740 0.302 0.000 2.380 112 C HN 1.050 nan 8.230 nan 0.000 0.535 113 T N 2.041 116.819 114.554 0.373 0.000 3.105 113 T HA 0.178 4.529 4.350 0.001 0.000 0.253 113 T C 0.266 174.990 174.700 0.041 0.000 1.047 113 T CA -0.245 62.003 62.100 0.247 0.000 0.944 113 T CB -0.390 68.652 68.868 0.290 0.000 1.016 113 T HN 0.635 nan 8.240 nan 0.000 0.544 114 F N 3.861 123.726 119.950 -0.143 0.000 2.608 114 F HA 0.267 4.795 4.527 0.001 0.000 0.380 114 F C -2.221 173.168 175.800 -0.685 0.000 1.083 114 F CA -2.209 55.403 58.000 -0.647 0.000 1.266 114 F CB 0.400 38.959 39.000 -0.735 0.000 1.076 114 F HN -0.000 nan 8.300 nan 0.000 0.574 115 P HA 0.095 nan 4.420 nan 0.000 0.261 115 P C 0.460 177.683 177.300 -0.129 0.000 1.183 115 P CA 1.657 64.439 63.100 -0.529 0.000 0.761 115 P CB 0.412 31.712 31.700 -0.666 0.000 0.785 116 G N 2.489 111.276 108.800 -0.022 0.000 2.268 116 G HA2 -0.334 3.626 3.960 0.001 0.000 0.240 116 G HA3 -0.334 3.626 3.960 0.001 0.000 0.240 116 G C 1.130 176.157 174.900 0.211 0.000 1.010 116 G CA 0.165 45.324 45.100 0.099 0.000 0.618 116 G HN 0.663 nan 8.290 nan 0.000 0.516 117 H N 1.051 120.163 119.070 0.069 0.000 2.462 117 H HA 0.015 4.571 4.556 0.001 0.000 0.292 117 H C 2.881 178.204 175.328 -0.009 0.000 1.049 117 H CA 1.266 57.336 56.048 0.038 0.000 1.334 117 H CB 0.181 29.998 29.762 0.092 0.000 1.404 117 H HN 0.645 nan 8.280 nan 0.000 0.544 118 S N 0.730 116.508 115.700 0.129 0.000 2.474 118 S HA -0.066 4.405 4.470 0.001 0.000 0.235 118 S C 2.265 176.866 174.600 0.002 0.000 0.997 118 S CA 0.545 58.780 58.200 0.059 0.000 0.949 118 S CB -0.076 63.106 63.200 -0.029 0.000 0.766 118 S HN 0.414 nan 8.310 nan 0.000 0.517 119 A N 1.403 124.223 122.820 -0.000 0.000 1.969 119 A HA 0.226 4.546 4.320 0.001 0.000 0.218 119 A C 2.142 179.710 177.584 -0.027 0.000 1.169 119 A CA 1.252 53.276 52.037 -0.021 0.000 0.635 119 A CB -0.448 18.543 19.000 -0.015 0.000 0.810 119 A HN 0.576 nan 8.150 nan 0.000 0.445 120 L N -2.012 119.190 121.223 -0.035 0.000 2.433 120 L HA 0.241 4.582 4.340 0.001 0.000 0.200 120 L C 0.987 177.821 176.870 -0.060 0.000 1.059 120 L CA 0.068 54.874 54.840 -0.056 0.000 0.835 120 L CB -0.172 41.829 42.059 -0.097 0.000 1.076 120 L HN 0.190 nan 8.230 nan 0.000 0.481 121 M N 2.702 122.242 119.600 -0.100 0.000 3.213 121 M HA 0.198 4.678 4.480 0.001 0.000 0.275 121 M C -0.772 175.624 176.300 0.160 0.000 1.424 121 M CA 0.394 55.601 55.300 -0.157 0.000 1.561 121 M CB -0.579 31.716 32.600 -0.508 0.000 1.109 121 M HN 0.134 nan 8.290 nan 0.000 0.552 122 K N 0.035 120.523 120.400 0.146 0.000 2.568 122 K HA 0.941 5.261 4.320 0.001 0.000 0.273 122 K C -0.805 175.581 176.600 -0.355 0.000 0.951 122 K CA -1.117 55.136 56.287 -0.056 0.000 0.854 122 K CB 2.025 34.509 32.500 -0.026 0.000 1.424 122 K HN 0.341 nan 8.250 nan 0.000 0.427 123 G N 0.110 108.391 108.800 -0.865 0.000 2.550 123 G HA2 0.510 4.471 3.960 0.001 0.000 0.293 123 G HA3 0.510 4.471 3.960 0.001 0.000 0.293 123 G C -1.451 173.133 174.900 -0.527 0.000 1.402 123 G CA -0.554 44.108 45.100 -0.730 0.000 0.784 123 G HN 0.827 nan 8.290 nan 0.000 0.482 124 T N -1.615 112.921 114.554 -0.031 0.000 2.829 124 T HA 0.687 5.037 4.350 0.001 0.000 0.282 124 T C -0.398 174.505 174.700 0.338 0.000 0.990 124 T CA -0.587 61.598 62.100 0.142 0.000 1.028 124 T CB 1.738 70.678 68.868 0.120 0.000 0.951 124 T HN 0.836 nan 8.240 nan 0.000 0.460 125 L N 2.637 124.073 121.223 0.355 0.000 2.307 125 L HA 0.755 5.095 4.340 0.001 0.000 0.284 125 L C -0.087 176.948 176.870 0.276 0.000 1.023 125 L CA -0.115 54.905 54.840 0.300 0.000 0.810 125 L CB 1.950 44.159 42.059 0.249 0.000 1.231 125 L HN 0.992 nan 8.230 nan 0.000 0.423 126 T N 4.542 119.194 114.554 0.164 0.000 2.906 126 T HA 0.489 4.839 4.350 0.001 0.000 0.295 126 T C -0.677 174.082 174.700 0.097 0.000 1.061 126 T CA -0.633 61.591 62.100 0.206 0.000 1.000 126 T CB 1.012 69.961 68.868 0.135 0.000 1.103 126 T HN 0.519 nan 8.240 nan 0.000 0.486 127 L N 4.155 125.476 121.223 0.163 0.000 2.361 127 L HA 0.406 4.747 4.340 0.001 0.000 0.278 127 L C 0.645 177.531 176.870 0.028 0.000 1.113 127 L CA -0.481 54.382 54.840 0.038 0.000 0.849 127 L CB 0.594 42.704 42.059 0.086 0.000 1.155 127 L HN 0.473 nan 8.230 nan 0.000 0.452 128 K N 0.000 120.395 120.400 -0.008 0.000 2.780 128 K HA 0.000 4.320 4.320 0.001 0.000 0.191 128 K CA 0.000 56.289 56.287 0.004 0.000 0.838 128 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543