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 3kre_1_A DATA FIRST_RESID 5 DATA SEQUENCE EKIYEGKAKI IFATLNPLEV IQHFKDEITA FNNKKAAIIH EKGILNNYIS DATA SEQUENCE SFLMKKLIDK GIKTHFISLL NQREQLVKKI TIIPIEVVIR NLAAGNFSKR DATA SEQUENCE FQIADGTPFK SPIIEFYYKN DELSDPMVSE GHILSFQWLT NQELEKIKIL DATA SEQUENCE SLKINNILSE LFFNVGIKLV DFKLEFGKLH NDEQSDLFLA DEISPDTCRL DATA SEQUENCE WDISTNKRLD KDRYRLNLGN VIEGYREVAH KLNAIPN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.768 176.600 0.281 0.000 1.382 5 E CA 0.000 56.516 56.400 0.194 0.000 0.976 5 E CB 0.000 29.762 29.700 0.104 0.000 0.812 6 K N 4.448 124.942 120.400 0.158 0.000 2.276 6 K HA 0.329 4.700 4.320 0.085 0.000 0.283 6 K C 0.937 177.507 176.600 -0.050 0.000 1.044 6 K CA -0.021 56.218 56.287 -0.080 0.000 0.944 6 K CB 1.148 33.541 32.500 -0.178 0.000 1.012 6 K HN 0.461 nan 8.250 nan 0.000 0.472 7 I N 1.846 122.378 120.570 -0.064 0.000 3.339 7 I HA 0.016 4.237 4.170 0.085 0.000 0.285 7 I C -0.111 176.036 176.117 0.049 0.000 1.201 7 I CA 0.089 61.391 61.300 0.003 0.000 1.434 7 I CB 0.424 38.439 38.000 0.024 0.000 1.152 7 I HN 0.534 nan 8.210 nan 0.000 0.443 8 Y N 0.656 120.862 120.300 -0.156 0.000 2.558 8 Y HA 0.457 5.058 4.550 0.084 0.000 0.333 8 Y C -1.361 174.423 175.900 -0.193 0.000 1.125 8 Y CA -1.058 56.958 58.100 -0.140 0.000 1.039 8 Y CB 1.413 39.808 38.460 -0.109 0.000 1.331 8 Y HN -0.057 nan 8.280 nan 0.000 0.456 9 E N 3.678 123.340 120.200 -0.896 0.000 2.260 9 E HA 0.614 5.015 4.350 0.085 0.000 0.266 9 E C -0.964 175.029 176.600 -1.011 0.000 0.887 9 E CA -0.624 55.348 56.400 -0.713 0.000 0.777 9 E CB 1.510 30.961 29.700 -0.416 0.000 1.205 9 E HN 0.948 nan 8.360 nan 0.000 0.414 10 G N 2.600 111.030 108.800 -0.617 0.000 2.857 10 G HA2 0.167 4.177 3.960 0.085 0.000 0.217 10 G HA3 0.167 4.177 3.960 0.085 0.000 0.217 10 G C 0.294 175.105 174.900 -0.148 0.000 1.357 10 G CA -0.414 44.515 45.100 -0.285 0.000 1.033 10 G HN 0.531 nan 8.290 nan 0.000 0.571 11 K N -0.817 119.547 120.400 -0.059 0.000 2.155 11 K HA 0.111 4.482 4.320 0.085 0.000 0.203 11 K C 1.863 178.435 176.600 -0.047 0.000 1.052 11 K CA 1.230 57.485 56.287 -0.054 0.000 0.948 11 K CB 0.114 32.596 32.500 -0.031 0.000 0.728 11 K HN 0.330 nan 8.250 nan 0.000 0.448 12 A N 0.271 123.069 122.820 -0.036 0.000 2.498 12 A HA 0.199 4.570 4.320 0.085 0.000 0.238 12 A C -0.068 177.485 177.584 -0.051 0.000 1.225 12 A CA -0.159 51.864 52.037 -0.024 0.000 0.978 12 A CB 0.578 19.582 19.000 0.008 0.000 1.142 12 A HN -0.021 nan 8.150 nan 0.000 0.552 13 K N -0.437 119.910 120.400 -0.088 0.000 2.482 13 K HA 0.733 5.104 4.320 0.085 0.000 0.257 13 K C -1.640 174.898 176.600 -0.103 0.000 0.969 13 K CA -0.515 55.683 56.287 -0.148 0.000 0.842 13 K CB 2.416 34.727 32.500 -0.314 0.000 1.359 13 K HN 0.156 nan 8.250 nan 0.000 0.441 14 I N 2.406 122.908 120.570 -0.112 0.000 2.509 14 I HA 0.338 4.559 4.170 0.085 0.000 0.293 14 I C -0.664 175.287 176.117 -0.276 0.000 1.020 14 I CA -1.105 60.023 61.300 -0.287 0.000 1.088 14 I CB 1.561 39.228 38.000 -0.555 0.000 1.267 14 I HN 0.296 nan 8.210 nan 0.000 0.430 15 I N 5.874 126.303 120.570 -0.235 0.000 2.321 15 I HA 0.343 4.564 4.170 0.085 0.000 0.291 15 I C -0.412 175.537 176.117 -0.279 0.000 0.998 15 I CA -0.356 60.860 61.300 -0.139 0.000 1.227 15 I CB 0.447 38.447 38.000 -0.001 0.000 1.368 15 I HN 0.289 nan 8.210 nan 0.000 0.466 16 F N 3.766 123.730 119.950 0.023 0.000 2.450 16 F HA 0.662 5.239 4.527 0.083 0.000 0.332 16 F C 0.895 176.698 175.800 0.004 0.000 1.093 16 F CA -0.651 57.352 58.000 0.004 0.000 1.003 16 F CB 1.423 40.419 39.000 -0.006 0.000 1.151 16 F HN 0.526 nan 8.300 nan 0.000 0.474 17 A N 1.335 124.278 122.820 0.204 0.000 2.386 17 A HA 0.555 4.925 4.320 0.085 0.000 0.246 17 A C 0.285 177.927 177.584 0.098 0.000 1.089 17 A CA 0.231 52.336 52.037 0.113 0.000 0.790 17 A CB 0.030 19.077 19.000 0.078 0.000 1.042 17 A HN 0.836 nan 8.150 nan 0.000 0.497 18 T N -1.629 112.957 114.554 0.052 0.000 2.858 18 T HA 0.530 4.931 4.350 0.085 0.000 0.285 18 T C 0.861 175.570 174.700 0.015 0.000 1.052 18 T CA -0.601 61.516 62.100 0.027 0.000 1.009 18 T CB 0.501 69.377 68.868 0.015 0.000 1.241 18 T HN 0.353 nan 8.240 nan 0.000 0.542 19 L N 0.197 121.423 121.223 0.005 0.000 2.265 19 L HA 0.076 4.467 4.340 0.085 0.000 0.215 19 L C 1.370 178.240 176.870 -0.000 0.000 1.117 19 L CA 0.630 55.471 54.840 0.002 0.000 0.782 19 L CB -0.492 41.565 42.059 -0.002 0.000 0.914 19 L HN 0.642 nan 8.230 nan 0.000 0.441 20 N N 1.149 119.848 118.700 -0.003 0.000 2.406 20 N HA 0.075 4.866 4.740 0.085 0.000 0.251 20 N C -1.624 173.882 175.510 -0.005 0.000 1.069 20 N CA -1.838 51.208 53.050 -0.007 0.000 0.947 20 N CB 1.379 39.858 38.487 -0.014 0.000 1.111 20 N HN -0.085 nan 8.380 nan 0.000 0.497 21 P HA -0.084 nan 4.420 nan 0.000 0.225 21 P C 0.843 178.137 177.300 -0.010 0.000 1.148 21 P CA 0.952 64.050 63.100 -0.003 0.000 0.779 21 P CB 0.480 32.179 31.700 -0.003 0.000 0.780 22 L N -1.245 119.968 121.223 -0.018 0.000 2.640 22 L HA 0.248 4.638 4.340 0.085 0.000 0.230 22 L C 0.753 177.600 176.870 -0.038 0.000 1.123 22 L CA 0.109 54.931 54.840 -0.030 0.000 0.900 22 L CB -0.004 42.034 42.059 -0.035 0.000 1.146 22 L HN -0.116 nan 8.230 nan 0.000 0.484 23 E N 0.443 120.625 120.200 -0.030 0.000 2.248 23 E HA 0.538 4.939 4.350 0.085 0.000 0.267 23 E C -1.074 175.515 176.600 -0.017 0.000 0.877 23 E CA -0.524 55.854 56.400 -0.037 0.000 0.759 23 E CB 3.067 32.741 29.700 -0.043 0.000 1.182 23 E HN -0.063 nan 8.360 nan 0.000 0.418 24 V N -0.433 119.470 119.914 -0.019 0.000 3.074 24 V HA 0.632 4.803 4.120 0.085 0.000 0.314 24 V C -0.479 175.629 176.094 0.024 0.000 1.117 24 V CA -1.025 61.284 62.300 0.016 0.000 1.014 24 V CB 1.621 33.454 31.823 0.017 0.000 1.057 24 V HN 0.591 nan 8.190 nan 0.000 0.438 25 I N 1.937 122.565 120.570 0.096 0.000 2.336 25 I HA 0.424 4.645 4.170 0.085 0.000 0.292 25 I C -0.007 176.206 176.117 0.159 0.000 0.991 25 I CA -0.190 61.193 61.300 0.139 0.000 1.227 25 I CB 1.581 39.711 38.000 0.217 0.000 1.366 25 I HN 0.796 nan 8.210 nan 0.000 0.466 26 Q N 6.452 126.321 119.800 0.115 0.000 2.322 26 Q HA 0.221 4.612 4.340 0.085 0.000 0.256 26 Q C -1.071 175.031 176.000 0.170 0.000 0.960 26 Q CA -0.526 55.321 55.803 0.072 0.000 0.934 26 Q CB 0.745 29.497 28.738 0.024 0.000 1.200 26 Q HN 0.630 nan 8.270 nan 0.000 0.435 27 H N 3.932 123.025 119.070 0.038 0.000 2.511 27 H HA 0.328 4.937 4.556 0.088 0.000 0.328 27 H C -1.509 173.824 175.328 0.007 0.000 1.044 27 H CA -0.596 55.549 56.048 0.163 0.000 1.212 27 H CB 0.539 30.505 29.762 0.341 0.000 1.428 27 H HN 0.506 nan 8.280 nan 0.000 0.483 28 F N 4.903 124.728 119.950 -0.209 0.000 2.421 28 F HA 0.262 4.845 4.527 0.094 0.000 0.358 28 F C 0.647 176.378 175.800 -0.115 0.000 1.115 28 F CA -0.553 57.380 58.000 -0.112 0.000 1.160 28 F CB 0.776 39.700 39.000 -0.127 0.000 1.123 28 F HN 0.410 nan 8.300 nan 0.000 0.508 29 K N 1.867 122.354 120.400 0.144 0.000 2.117 29 K HA 0.152 4.523 4.320 0.085 0.000 0.240 29 K C -0.106 176.532 176.600 0.064 0.000 1.031 29 K CA -0.679 55.687 56.287 0.131 0.000 0.909 29 K CB 0.599 33.159 32.500 0.100 0.000 1.097 29 K HN 0.460 nan 8.250 nan 0.000 0.492 30 D N 1.077 121.497 120.400 0.034 0.000 2.340 30 D HA 0.021 4.712 4.640 0.085 0.000 0.217 30 D C -0.400 175.866 176.300 -0.056 0.000 1.081 30 D CA 0.348 54.334 54.000 -0.023 0.000 0.842 30 D CB 0.251 41.043 40.800 -0.013 0.000 0.934 30 D HN 0.387 nan 8.370 nan 0.000 0.511 31 E N 0.766 120.942 120.200 -0.039 0.000 2.392 31 E HA 0.283 4.683 4.350 0.085 0.000 0.264 31 E C -0.114 176.415 176.600 -0.118 0.000 1.024 31 E CA 0.155 56.512 56.400 -0.072 0.000 0.903 31 E CB 1.732 31.406 29.700 -0.043 0.000 0.963 31 E HN 0.133 nan 8.360 nan 0.000 0.432 32 I N 1.689 122.133 120.570 -0.210 0.000 2.647 32 I HA 0.336 4.557 4.170 0.085 0.000 0.295 32 I C -0.841 175.132 176.117 -0.240 0.000 1.078 32 I CA -0.264 60.863 61.300 -0.289 0.000 1.048 32 I CB 1.947 39.601 38.000 -0.576 0.000 1.239 32 I HN 0.629 nan 8.210 nan 0.000 0.421 33 T N 3.355 117.856 114.554 -0.088 0.000 2.903 33 T HA 0.931 5.332 4.350 0.085 0.000 0.299 33 T C -0.893 173.876 174.700 0.115 0.000 1.093 33 T CA -0.658 61.474 62.100 0.053 0.000 1.002 33 T CB 1.938 70.819 68.868 0.022 0.000 1.127 33 T HN 0.840 nan 8.240 nan 0.000 0.488 34 A N 1.065 123.972 122.820 0.145 0.000 2.566 34 A HA 0.801 5.172 4.320 0.085 0.000 0.292 34 A C -0.877 176.673 177.584 -0.056 0.000 1.112 34 A CA -0.977 50.979 52.037 -0.135 0.000 0.707 34 A CB 0.298 19.062 19.000 -0.392 0.000 1.302 34 A HN 1.360 nan 8.150 nan 0.000 0.409 35 F N 0.508 120.485 119.950 0.046 0.000 2.905 35 F HA -0.185 4.393 4.527 0.086 0.000 0.291 35 F C 0.789 176.601 175.800 0.020 0.000 1.002 35 F CA 0.759 58.771 58.000 0.021 0.000 0.978 35 F CB -2.079 36.926 39.000 0.008 0.000 1.036 35 F HN 0.704 nan 8.300 nan 0.000 0.820 36 N N 0.187 118.952 118.700 0.108 0.000 2.716 36 N HA -0.304 4.487 4.740 0.085 0.000 0.250 36 N C 0.471 176.024 175.510 0.072 0.000 1.033 36 N CA 1.393 54.485 53.050 0.070 0.000 0.727 36 N CB -1.275 37.255 38.487 0.072 0.000 0.950 36 N HN 0.878 nan 8.380 nan 0.000 0.541 37 N N -3.080 115.666 118.700 0.076 0.000 2.782 37 N HA -0.267 4.524 4.740 0.085 0.000 0.251 37 N C 1.074 176.641 175.510 0.096 0.000 1.101 37 N CA 1.524 54.619 53.050 0.075 0.000 0.764 37 N CB -0.794 37.716 38.487 0.039 0.000 1.122 37 N HN 0.755 nan 8.380 nan 0.000 0.561 38 K N 0.239 120.723 120.400 0.139 0.000 2.288 38 K HA 0.067 4.437 4.320 0.085 0.000 0.201 38 K C 0.791 177.475 176.600 0.139 0.000 1.048 38 K CA 1.345 57.708 56.287 0.126 0.000 0.956 38 K CB 0.191 32.768 32.500 0.129 0.000 0.746 38 K HN 0.341 nan 8.250 nan 0.000 0.461 39 K N -0.412 120.105 120.400 0.195 0.000 2.471 39 K HA 0.642 5.013 4.320 0.085 0.000 0.252 39 K C -1.779 174.978 176.600 0.261 0.000 0.938 39 K CA -0.437 55.985 56.287 0.226 0.000 0.796 39 K CB 1.986 34.649 32.500 0.272 0.000 1.161 39 K HN 0.314 nan 8.250 nan 0.000 0.425 40 A N 2.087 125.043 122.820 0.227 0.000 2.539 40 A HA 0.935 5.306 4.320 0.085 0.000 0.296 40 A C -1.720 175.936 177.584 0.120 0.000 1.073 40 A CA -0.524 51.602 52.037 0.148 0.000 0.700 40 A CB 1.930 20.966 19.000 0.060 0.000 1.296 40 A HN 0.750 nan 8.150 nan 0.000 0.405 41 A N 0.821 123.624 122.820 -0.028 0.000 2.610 41 A HA 0.702 5.073 4.320 0.085 0.000 0.291 41 A C -1.586 175.928 177.584 -0.118 0.000 1.086 41 A CA -0.452 51.557 52.037 -0.047 0.000 0.677 41 A CB 0.844 19.838 19.000 -0.010 0.000 1.278 41 A HN 0.761 nan 8.150 nan 0.000 0.414 42 I N 2.036 122.566 120.570 -0.065 0.000 2.321 42 I HA 0.328 4.549 4.170 0.085 0.000 0.291 42 I C -0.686 175.390 176.117 -0.068 0.000 0.998 42 I CA -0.465 60.800 61.300 -0.059 0.000 1.227 42 I CB 1.049 39.042 38.000 -0.011 0.000 1.368 42 I HN 0.336 nan 8.210 nan 0.000 0.466 43 I N 6.238 126.742 120.570 -0.111 0.000 2.388 43 I HA 0.142 4.362 4.170 0.085 0.000 0.281 43 I C 0.336 176.405 176.117 -0.080 0.000 1.046 43 I CA -0.752 60.474 61.300 -0.123 0.000 1.187 43 I CB 0.048 37.896 38.000 -0.253 0.000 1.351 43 I HN 0.526 nan 8.210 nan 0.000 0.472 44 H N 6.309 125.327 119.070 -0.086 0.000 3.034 44 H HA -0.032 4.576 4.556 0.087 0.000 0.324 44 H C 1.058 176.342 175.328 -0.073 0.000 1.015 44 H CA 1.648 57.659 56.048 -0.062 0.000 1.429 44 H CB 0.515 30.254 29.762 -0.038 0.000 1.429 44 H HN 0.724 nan 8.280 nan 0.000 0.585 45 E N 1.796 121.547 120.200 -0.749 0.000 4.155 45 E HA -0.362 4.039 4.350 0.085 0.000 0.367 45 E C 1.327 177.759 176.600 -0.281 0.000 0.631 45 E CA 1.104 57.173 56.400 -0.550 0.000 1.351 45 E CB -0.799 28.604 29.700 -0.495 0.000 1.759 45 E HN 0.805 nan 8.360 nan 0.000 0.401 46 K N 0.399 120.651 120.400 -0.247 0.000 2.103 46 K HA -0.129 4.242 4.320 0.085 0.000 0.207 46 K C 1.933 178.484 176.600 -0.082 0.000 1.048 46 K CA 1.796 57.952 56.287 -0.217 0.000 0.930 46 K CB -0.425 31.884 32.500 -0.319 0.000 0.716 46 K HN 0.248 nan 8.250 nan 0.000 0.444 47 G N 1.440 110.197 108.800 -0.071 0.000 2.408 47 G HA2 -0.178 3.832 3.960 0.085 0.000 0.217 47 G HA3 -0.178 3.832 3.960 0.085 0.000 0.217 47 G C 1.540 176.337 174.900 -0.172 0.000 1.150 47 G CA 0.717 45.819 45.100 0.004 0.000 0.776 47 G HN 0.270 nan 8.290 nan 0.000 0.542 48 I N 0.364 120.791 120.570 -0.238 0.000 2.179 48 I HA -0.143 4.078 4.170 0.085 0.000 0.242 48 I C 2.692 178.559 176.117 -0.418 0.000 1.088 48 I CA 0.809 61.874 61.300 -0.391 0.000 1.357 48 I CB -0.215 37.614 38.000 -0.285 0.000 1.051 48 I HN 0.125 nan 8.210 nan 0.000 0.409 49 L N 0.216 121.331 121.223 -0.180 0.000 2.083 49 L HA -0.210 4.181 4.340 0.085 0.000 0.209 49 L C 2.128 178.940 176.870 -0.096 0.000 1.083 49 L CA 1.671 56.482 54.840 -0.048 0.000 0.752 49 L CB -0.817 41.265 42.059 0.038 0.000 0.899 49 L HN 0.340 nan 8.230 nan 0.000 0.433 50 N N -0.014 118.603 118.700 -0.138 0.000 2.188 50 N HA -0.211 4.580 4.740 0.085 0.000 0.184 50 N C 1.648 176.743 175.510 -0.693 0.000 1.018 50 N CA 1.125 54.051 53.050 -0.208 0.000 0.858 50 N CB -0.110 38.407 38.487 0.050 0.000 0.989 50 N HN 0.284 nan 8.380 nan 0.000 0.426 51 N N 0.560 118.563 118.700 -1.163 0.000 2.043 51 N HA -0.192 4.598 4.740 0.085 0.000 0.193 51 N C 1.350 176.569 175.510 -0.486 0.000 1.037 51 N CA 1.597 53.871 53.050 -1.293 0.000 0.851 51 N CB -0.224 37.673 38.487 -0.984 0.000 1.027 51 N HN 0.208 nan 8.380 nan 0.000 0.422 52 Y N 0.655 120.789 120.300 -0.276 0.000 2.145 52 Y HA -0.011 4.592 4.550 0.087 0.000 0.286 52 Y C 2.285 178.127 175.900 -0.096 0.000 1.145 52 Y CA 0.721 58.740 58.100 -0.135 0.000 1.148 52 Y CB -0.669 37.727 38.460 -0.107 0.000 0.981 52 Y HN 0.122 nan 8.280 nan 0.000 0.507 53 I N -1.393 119.201 120.570 0.040 0.000 2.179 53 I HA -0.310 3.910 4.170 0.085 0.000 0.242 53 I C 2.681 178.829 176.117 0.052 0.000 1.088 53 I CA 1.662 62.982 61.300 0.033 0.000 1.357 53 I CB -0.518 37.486 38.000 0.006 0.000 1.051 53 I HN 0.109 nan 8.210 nan 0.000 0.409 54 S N -0.181 115.504 115.700 -0.025 0.000 2.355 54 S HA -0.224 4.297 4.470 0.085 0.000 0.222 54 S C 2.303 176.872 174.600 -0.051 0.000 1.031 54 S CA 1.901 60.107 58.200 0.010 0.000 0.993 54 S CB -0.345 62.907 63.200 0.087 0.000 0.859 54 S HN 0.472 nan 8.310 nan 0.000 0.453 55 S N 0.078 115.728 115.700 -0.083 0.000 2.365 55 S HA -0.192 4.329 4.470 0.085 0.000 0.225 55 S C 1.644 176.024 174.600 -0.367 0.000 1.039 55 S CA 1.834 59.851 58.200 -0.305 0.000 1.033 55 S CB -0.845 62.346 63.200 -0.015 0.000 0.887 55 S HN 0.629 nan 8.310 nan 0.000 0.447 56 F N 1.762 121.575 119.950 -0.230 0.000 2.069 56 F HA -0.026 4.582 4.527 0.135 0.000 0.298 56 F C 1.962 177.628 175.800 -0.223 0.000 1.113 56 F CA 1.826 59.707 58.000 -0.199 0.000 1.214 56 F CB -0.410 38.513 39.000 -0.130 0.000 0.978 56 F HN 0.211 nan 8.300 nan 0.000 0.474 57 L N -0.535 120.645 121.223 -0.071 0.000 2.093 57 L HA -0.243 4.148 4.340 0.085 0.000 0.208 57 L C 2.563 179.292 176.870 -0.233 0.000 1.085 57 L CA 0.765 55.503 54.840 -0.170 0.000 0.755 57 L CB -0.639 41.387 42.059 -0.055 0.000 0.904 57 L HN 0.233 nan 8.230 nan 0.000 0.435 58 M N -0.017 119.440 119.600 -0.239 0.000 2.080 58 M HA -0.239 4.292 4.480 0.085 0.000 0.260 58 M C 2.373 178.510 176.300 -0.271 0.000 1.068 58 M CA 1.753 56.917 55.300 -0.225 0.000 1.109 58 M CB -0.820 31.619 32.600 -0.267 0.000 1.342 58 M HN 0.089 nan 8.290 nan 0.000 0.405 59 K N 0.775 120.914 120.400 -0.435 0.000 2.097 59 K HA -0.126 4.245 4.320 0.085 0.000 0.206 59 K C 1.848 178.272 176.600 -0.293 0.000 1.049 59 K CA 1.405 57.494 56.287 -0.330 0.000 0.933 59 K CB -0.129 32.149 32.500 -0.371 0.000 0.717 59 K HN 0.025 nan 8.250 nan 0.000 0.442 60 K N 0.539 120.694 120.400 -0.409 0.000 2.103 60 K HA -0.094 4.277 4.320 0.085 0.000 0.207 60 K C 2.107 178.587 176.600 -0.200 0.000 1.048 60 K CA 1.403 57.485 56.287 -0.341 0.000 0.930 60 K CB -0.406 31.840 32.500 -0.423 0.000 0.716 60 K HN 0.263 nan 8.250 nan 0.000 0.444 61 L N 0.206 121.329 121.223 -0.168 0.000 2.072 61 L HA -0.076 4.315 4.340 0.085 0.000 0.205 61 L C 2.400 179.237 176.870 -0.054 0.000 1.079 61 L CA 0.718 55.503 54.840 -0.093 0.000 0.752 61 L CB -0.410 41.608 42.059 -0.069 0.000 0.906 61 L HN 0.041 nan 8.230 nan 0.000 0.436 62 I N 0.193 120.735 120.570 -0.046 0.000 2.208 62 I HA -0.325 3.896 4.170 0.085 0.000 0.245 62 I C 1.986 178.092 176.117 -0.018 0.000 1.097 62 I CA 1.259 62.558 61.300 -0.001 0.000 1.363 62 I CB -0.444 37.580 38.000 0.040 0.000 1.051 62 I HN 0.276 nan 8.210 nan 0.000 0.413 63 D N 0.903 121.271 120.400 -0.054 0.000 2.221 63 D HA -0.142 4.549 4.640 0.085 0.000 0.204 63 D C 1.702 177.978 176.300 -0.041 0.000 0.982 63 D CA 1.084 55.052 54.000 -0.053 0.000 0.857 63 D CB -0.165 40.584 40.800 -0.086 0.000 0.934 63 D HN 0.278 nan 8.370 nan 0.000 0.475 64 K N -0.551 119.823 120.400 -0.043 0.000 2.410 64 K HA 0.265 4.636 4.320 0.085 0.000 0.200 64 K C 1.097 177.688 176.600 -0.016 0.000 1.023 64 K CA 0.301 56.569 56.287 -0.030 0.000 1.149 64 K CB 1.046 33.525 32.500 -0.035 0.000 0.859 64 K HN 0.149 nan 8.250 nan 0.000 0.514 65 G N 1.518 110.312 108.800 -0.010 0.000 2.141 65 G HA2 -0.189 3.822 3.960 0.085 0.000 0.231 65 G HA3 -0.189 3.822 3.960 0.085 0.000 0.231 65 G C 0.083 174.980 174.900 -0.005 0.000 0.984 65 G CA -0.468 44.629 45.100 -0.004 0.000 0.660 65 G HN 0.177 nan 8.290 nan 0.000 0.525 66 I N 1.272 121.843 120.570 0.001 0.000 2.496 66 I HA 0.212 4.433 4.170 0.085 0.000 0.285 66 I C 0.938 177.060 176.117 0.010 0.000 1.080 66 I CA -0.154 61.153 61.300 0.011 0.000 1.404 66 I CB 0.777 38.794 38.000 0.028 0.000 1.403 66 I HN 0.096 nan 8.210 nan 0.000 0.539 67 K N 4.965 125.336 120.400 -0.047 0.000 2.276 67 K HA 0.378 4.749 4.320 0.085 0.000 0.283 67 K C 0.311 176.944 176.600 0.055 0.000 1.044 67 K CA -0.263 55.963 56.287 -0.102 0.000 0.944 67 K CB 0.944 33.098 32.500 -0.577 0.000 1.012 67 K HN 0.791 nan 8.250 nan 0.000 0.472 68 T N -2.142 112.584 114.554 0.286 0.000 2.865 68 T HA 0.187 4.588 4.350 0.085 0.000 0.294 68 T C 0.827 175.841 174.700 0.524 0.000 1.119 68 T CA -0.879 61.430 62.100 0.348 0.000 1.007 68 T CB 0.918 69.953 68.868 0.277 0.000 1.225 68 T HN 0.829 nan 8.240 nan 0.000 0.515 69 H N -0.205 119.029 119.070 0.272 0.000 2.547 69 H HA 0.328 4.934 4.556 0.083 0.000 0.266 69 H C 0.175 175.603 175.328 0.167 0.000 0.988 69 H CA -0.814 55.336 56.048 0.171 0.000 1.147 69 H CB -0.107 29.716 29.762 0.101 0.000 1.365 69 H HN 0.397 nan 8.280 nan 0.000 0.589 70 F N 1.806 121.901 119.950 0.242 0.000 2.467 70 F HA 0.232 4.813 4.527 0.090 0.000 0.362 70 F C 0.424 176.247 175.800 0.038 0.000 1.090 70 F CA -0.419 57.618 58.000 0.062 0.000 1.202 70 F CB 0.635 39.706 39.000 0.118 0.000 1.113 70 F HN -0.001 nan 8.300 nan 0.000 0.541 71 I N 2.586 122.675 120.570 -0.803 0.000 3.132 71 I HA 0.116 4.337 4.170 0.085 0.000 0.255 71 I C 0.238 175.802 176.117 -0.921 0.000 1.118 71 I CA 0.475 61.400 61.300 -0.625 0.000 1.463 71 I CB 0.107 37.909 38.000 -0.329 0.000 1.356 71 I HN 0.617 nan 8.210 nan 0.000 0.463 72 S N 0.297 115.357 115.700 -1.067 0.000 2.547 72 S HA 0.449 4.970 4.470 0.085 0.000 0.270 72 S C -1.237 173.204 174.600 -0.263 0.000 1.150 72 S CA -0.809 57.044 58.200 -0.578 0.000 0.850 72 S CB 1.834 64.904 63.200 -0.216 0.000 1.118 72 S HN 0.074 nan 8.310 nan 0.000 0.461 73 L N 2.999 124.314 121.223 0.153 0.000 2.319 73 L HA 0.515 4.906 4.340 0.085 0.000 0.280 73 L C 0.300 177.244 176.870 0.124 0.000 1.099 73 L CA -0.165 54.822 54.840 0.245 0.000 0.828 73 L CB 0.105 42.362 42.059 0.330 0.000 1.150 73 L HN 0.934 nan 8.230 nan 0.000 0.442 74 L N 3.809 125.092 121.223 0.099 0.000 2.269 74 L HA 0.280 4.671 4.340 0.085 0.000 0.200 74 L C 0.202 177.118 176.870 0.076 0.000 1.069 74 L CA 0.324 55.204 54.840 0.066 0.000 0.804 74 L CB -0.172 41.917 42.059 0.050 0.000 0.987 74 L HN 0.900 nan 8.230 nan 0.000 0.468 75 N N -2.865 115.884 118.700 0.082 0.000 3.378 75 N HA -0.020 4.771 4.740 0.085 0.000 0.294 75 N C 0.073 175.596 175.510 0.021 0.000 1.544 75 N CA -0.424 52.670 53.050 0.073 0.000 0.872 75 N CB 0.107 38.623 38.487 0.049 0.000 1.670 75 N HN -0.008 nan 8.380 nan 0.000 0.551 76 Q N -0.709 119.083 119.800 -0.012 0.000 2.181 76 Q HA -0.035 4.356 4.340 0.085 0.000 0.205 76 Q C 0.786 176.548 176.000 -0.396 0.000 0.980 76 Q CA 1.282 56.965 55.803 -0.200 0.000 0.862 76 Q CB -0.091 28.604 28.738 -0.072 0.000 0.905 76 Q HN 0.567 nan 8.270 nan 0.000 0.429 77 R N -0.211 120.154 120.500 -0.226 0.000 2.404 77 R HA 0.267 4.658 4.340 0.085 0.000 0.237 77 R C -0.219 176.024 176.300 -0.096 0.000 0.907 77 R CA 0.064 56.010 56.100 -0.256 0.000 1.063 77 R CB 0.894 30.962 30.300 -0.385 0.000 1.134 77 R HN 0.293 nan 8.270 nan 0.000 0.529 78 E N 1.078 121.275 120.200 -0.005 0.000 2.317 78 E HA 0.189 4.590 4.350 0.085 0.000 0.270 78 E C -1.047 175.642 176.600 0.147 0.000 0.885 78 E CA -0.637 55.846 56.400 0.137 0.000 0.760 78 E CB 2.324 32.114 29.700 0.151 0.000 1.227 78 E HN 0.044 nan 8.360 nan 0.000 0.434 79 Q N 1.500 121.420 119.800 0.200 0.000 2.423 79 Q HA 0.553 4.943 4.340 0.085 0.000 0.278 79 Q C -1.279 174.746 176.000 0.042 0.000 1.097 79 Q CA -1.140 54.753 55.803 0.150 0.000 0.809 79 Q CB 1.916 30.836 28.738 0.302 0.000 1.391 79 Q HN 0.336 nan 8.270 nan 0.000 0.428 80 L N 2.660 123.835 121.223 -0.079 0.000 2.290 80 L HA 0.557 4.948 4.340 0.085 0.000 0.284 80 L C -0.789 175.933 176.870 -0.248 0.000 1.078 80 L CA -0.144 54.617 54.840 -0.133 0.000 0.815 80 L CB 1.442 43.414 42.059 -0.145 0.000 1.162 80 L HN 0.646 nan 8.230 nan 0.000 0.435 81 V N 1.598 121.388 119.914 -0.205 0.000 3.130 81 V HA 0.599 4.769 4.120 0.085 0.000 0.310 81 V C -0.382 175.618 176.094 -0.157 0.000 1.158 81 V CA -1.323 60.809 62.300 -0.281 0.000 1.029 81 V CB 1.673 33.158 31.823 -0.563 0.000 1.057 81 V HN 0.665 nan 8.190 nan 0.000 0.436 82 K N 1.514 121.848 120.400 -0.110 0.000 2.448 82 K HA 0.202 4.573 4.320 0.085 0.000 0.278 82 K C -0.143 176.430 176.600 -0.045 0.000 1.009 82 K CA -0.083 56.159 56.287 -0.075 0.000 0.995 82 K CB 0.627 33.070 32.500 -0.095 0.000 0.917 82 K HN 0.716 nan 8.250 nan 0.000 0.481 83 K N 5.025 125.395 120.400 -0.051 0.000 2.316 83 K HA 0.166 4.537 4.320 0.085 0.000 0.289 83 K C -0.331 176.240 176.600 -0.049 0.000 1.070 83 K CA -0.197 56.070 56.287 -0.034 0.000 0.928 83 K CB 0.092 32.575 32.500 -0.029 0.000 1.039 83 K HN 0.542 nan 8.250 nan 0.000 0.480 84 I N -0.132 120.420 120.570 -0.030 0.000 3.042 84 I HA 0.404 4.625 4.170 0.085 0.000 0.310 84 I C -0.667 175.439 176.117 -0.018 0.000 1.117 84 I CA -0.988 60.290 61.300 -0.036 0.000 1.003 84 I CB 2.322 40.300 38.000 -0.037 0.000 1.228 84 I HN 0.206 nan 8.210 nan 0.000 0.443 85 T N 5.047 119.598 114.554 -0.005 0.000 2.749 85 T HA 0.448 4.848 4.350 0.085 0.000 0.295 85 T C 0.165 174.869 174.700 0.007 0.000 0.936 85 T CA -0.229 61.869 62.100 -0.003 0.000 1.060 85 T CB 0.405 69.280 68.868 0.012 0.000 0.904 85 T HN 0.235 nan 8.240 nan 0.000 0.500 86 I N 4.150 124.703 120.570 -0.030 0.000 2.441 86 I HA 0.236 4.457 4.170 0.085 0.000 0.287 86 I C 0.704 176.811 176.117 -0.018 0.000 1.049 86 I CA -0.813 60.470 61.300 -0.029 0.000 1.381 86 I CB 0.421 38.361 38.000 -0.100 0.000 1.409 86 I HN 0.576 nan 8.210 nan 0.000 0.523 87 I N 8.722 129.309 120.570 0.029 0.000 2.556 87 I HA 0.087 4.308 4.170 0.085 0.000 0.284 87 I C -1.545 174.534 176.117 -0.063 0.000 1.114 87 I CA -1.129 60.179 61.300 0.014 0.000 1.418 87 I CB 0.522 38.577 38.000 0.092 0.000 1.394 87 I HN 0.395 nan 8.210 nan 0.000 0.552 88 P HA 0.178 nan 4.420 nan 0.000 0.220 88 P C -0.670 176.485 177.300 -0.242 0.000 1.793 88 P CA 0.170 63.111 63.100 -0.265 0.000 0.917 88 P CB -0.599 30.878 31.700 -0.371 0.000 1.755 89 I N -3.370 117.161 120.570 -0.065 0.000 2.689 89 I HA 0.567 4.788 4.170 0.085 0.000 0.299 89 I C -0.798 175.408 176.117 0.149 0.000 1.059 89 I CA -1.422 59.924 61.300 0.076 0.000 1.055 89 I CB 2.944 41.053 38.000 0.181 0.000 1.243 89 I HN -0.263 nan 8.210 nan 0.000 0.425 90 E N 4.658 124.976 120.200 0.197 0.000 2.156 90 E HA 0.470 4.871 4.350 0.085 0.000 0.279 90 E C -1.138 175.625 176.600 0.272 0.000 0.965 90 E CA -0.899 55.611 56.400 0.183 0.000 0.789 90 E CB 2.711 32.480 29.700 0.117 0.000 1.098 90 E HN 0.471 nan 8.360 nan 0.000 0.397 91 V N 3.940 123.979 119.914 0.207 0.000 2.370 91 V HA 0.201 4.372 4.120 0.085 0.000 0.279 91 V C -0.051 176.008 176.094 -0.058 0.000 1.029 91 V CA -0.718 61.635 62.300 0.088 0.000 0.870 91 V CB 1.317 33.242 31.823 0.171 0.000 0.984 91 V HN 0.401 nan 8.190 nan 0.000 0.451 92 V N 6.751 126.603 119.914 -0.103 0.000 2.398 92 V HA 0.511 4.682 4.120 0.085 0.000 0.286 92 V C -0.335 175.582 176.094 -0.296 0.000 1.026 92 V CA -0.424 61.783 62.300 -0.156 0.000 0.868 92 V CB 1.630 33.473 31.823 0.034 0.000 0.982 92 V HN 0.689 nan 8.190 nan 0.000 0.443 93 I N 5.803 126.073 120.570 -0.500 0.000 2.362 93 I HA 0.546 4.767 4.170 0.085 0.000 0.289 93 I C 0.204 176.134 176.117 -0.312 0.000 0.994 93 I CA -0.227 60.779 61.300 -0.490 0.000 1.158 93 I CB 1.471 39.004 38.000 -0.778 0.000 1.315 93 I HN 0.464 nan 8.210 nan 0.000 0.451 94 R N 4.978 125.379 120.500 -0.165 0.000 2.437 94 R HA 0.473 4.864 4.340 0.085 0.000 0.310 94 R C 0.059 176.413 176.300 0.091 0.000 0.955 94 R CA -0.720 55.351 56.100 -0.049 0.000 0.851 94 R CB 1.466 31.726 30.300 -0.066 0.000 1.161 94 R HN 0.500 nan 8.270 nan 0.000 0.446 95 N N 1.741 120.453 118.700 0.020 0.000 2.439 95 N HA 0.133 4.924 4.740 0.085 0.000 0.176 95 N C 0.225 175.565 175.510 -0.284 0.000 1.029 95 N CA 0.794 53.835 53.050 -0.014 0.000 0.886 95 N CB 0.515 38.971 38.487 -0.053 0.000 1.057 95 N HN 0.355 nan 8.380 nan 0.000 0.437 96 L N 0.114 121.050 121.223 -0.478 0.000 2.323 96 L HA 0.654 5.045 4.340 0.085 0.000 0.265 96 L C -0.135 176.288 176.870 -0.746 0.000 1.012 96 L CA -1.321 53.037 54.840 -0.802 0.000 0.820 96 L CB 1.661 43.382 42.059 -0.564 0.000 1.334 96 L HN -0.151 nan 8.230 nan 0.000 0.427 97 A N 1.110 123.480 122.820 -0.749 0.000 2.450 97 A HA 0.710 5.081 4.320 0.085 0.000 0.255 97 A C 0.001 177.605 177.584 0.035 0.000 1.096 97 A CA 0.403 52.357 52.037 -0.139 0.000 0.778 97 A CB 0.148 19.256 19.000 0.179 0.000 1.031 97 A HN 0.901 nan 8.150 nan 0.000 0.494 98 A N 1.562 124.479 122.820 0.161 0.000 2.581 98 A HA 0.884 5.255 4.320 0.085 0.000 0.290 98 A C 0.681 178.415 177.584 0.250 0.000 1.119 98 A CA 0.280 52.440 52.037 0.205 0.000 0.670 98 A CB 0.016 19.093 19.000 0.128 0.000 1.280 98 A HN 2.795 nan 8.150 nan 0.000 0.425 99 G N 0.692 109.624 108.800 0.219 0.000 2.596 99 G HA2 -0.308 3.703 3.960 0.085 0.000 0.295 99 G HA3 -0.308 3.703 3.960 0.085 0.000 0.295 99 G C 0.583 175.606 174.900 0.204 0.000 1.240 99 G CA 0.832 46.045 45.100 0.189 0.000 0.985 99 G HN 1.125 nan 8.290 nan 0.000 0.555 100 N N -0.034 118.776 118.700 0.184 0.000 2.396 100 N HA 0.049 4.839 4.740 0.085 0.000 0.180 100 N C 1.905 177.523 175.510 0.181 0.000 1.028 100 N CA 1.436 54.576 53.050 0.151 0.000 0.893 100 N CB -0.301 38.254 38.487 0.112 0.000 0.967 100 N HN 0.456 nan 8.380 nan 0.000 0.440 101 F N 1.801 121.853 119.950 0.170 0.000 2.075 101 F HA -0.180 4.399 4.527 0.086 0.000 0.297 101 F C 2.325 178.313 175.800 0.313 0.000 1.113 101 F CA 1.258 59.434 58.000 0.293 0.000 1.218 101 F CB -0.230 38.970 39.000 0.334 0.000 0.984 101 F HN -0.073 nan 8.300 nan 0.000 0.472 102 S N 0.416 116.430 115.700 0.524 0.000 2.374 102 S HA -0.246 4.275 4.470 0.085 0.000 0.227 102 S C 1.864 176.573 174.600 0.182 0.000 1.037 102 S CA 1.774 60.195 58.200 0.368 0.000 1.024 102 S CB -0.390 62.986 63.200 0.292 0.000 0.861 102 S HN 0.384 nan 8.310 nan 0.000 0.456 103 K N 1.011 121.483 120.400 0.120 0.000 2.025 103 K HA -0.088 4.283 4.320 0.085 0.000 0.207 103 K C 2.427 178.993 176.600 -0.057 0.000 1.049 103 K CA 1.307 57.618 56.287 0.041 0.000 0.933 103 K CB -0.189 32.335 32.500 0.041 0.000 0.714 103 K HN 0.425 nan 8.250 nan 0.000 0.438 104 R N -0.023 120.369 120.500 -0.180 0.000 2.193 104 R HA -0.020 4.371 4.340 0.085 0.000 0.213 104 R C 1.052 176.993 176.300 -0.598 0.000 1.055 104 R CA 1.151 57.007 56.100 -0.407 0.000 0.995 104 R CB -0.097 29.887 30.300 -0.527 0.000 0.893 104 R HN 0.098 nan 8.270 nan 0.000 0.459 105 F N 1.237 121.076 119.950 -0.184 0.000 2.695 105 F HA 0.304 4.881 4.527 0.084 0.000 0.303 105 F C 0.128 175.896 175.800 -0.053 0.000 1.091 105 F CA -0.393 57.505 58.000 -0.171 0.000 1.300 105 F CB 0.119 38.913 39.000 -0.342 0.000 1.071 105 F HN -0.045 nan 8.300 nan 0.000 0.578 106 Q N 0.908 120.761 119.800 0.089 0.000 2.452 106 Q HA -0.213 4.178 4.340 0.085 0.000 0.318 106 Q C -0.592 175.490 176.000 0.138 0.000 1.386 106 Q CA 0.446 56.304 55.803 0.092 0.000 0.872 106 Q CB -1.732 27.041 28.738 0.058 0.000 1.151 106 Q HN 0.433 nan 8.270 nan 0.000 0.417 107 I N 0.130 120.817 120.570 0.194 0.000 2.433 107 I HA 0.519 4.740 4.170 0.085 0.000 0.292 107 I C 0.575 176.814 176.117 0.203 0.000 1.001 107 I CA -0.751 60.681 61.300 0.220 0.000 1.119 107 I CB 1.637 39.840 38.000 0.338 0.000 1.289 107 I HN 0.262 nan 8.210 nan 0.000 0.438 108 A N 4.762 127.673 122.820 0.152 0.000 2.511 108 A HA 0.089 4.460 4.320 0.085 0.000 0.242 108 A C -0.209 177.468 177.584 0.155 0.000 1.069 108 A CA -0.264 51.852 52.037 0.131 0.000 0.763 108 A CB -0.156 18.901 19.000 0.095 0.000 1.001 108 A HN 0.677 nan 8.150 nan 0.000 0.498 109 D N 1.292 121.797 120.400 0.174 0.000 2.583 109 D HA 0.316 5.007 4.640 0.085 0.000 0.232 109 D C 1.396 177.859 176.300 0.273 0.000 1.128 109 D CA 2.244 56.389 54.000 0.241 0.000 0.859 109 D CB 0.378 41.330 40.800 0.255 0.000 1.169 109 D HN 1.139 nan 8.370 nan 0.000 0.481 110 G N 1.923 110.884 108.800 0.269 0.000 2.175 110 G HA2 -0.282 3.729 3.960 0.085 0.000 0.244 110 G HA3 -0.282 3.729 3.960 0.085 0.000 0.244 110 G C 0.563 175.457 174.900 -0.011 0.000 0.982 110 G CA 0.240 45.469 45.100 0.215 0.000 0.641 110 G HN 0.602 nan 8.290 nan 0.000 0.527 111 T N 4.484 119.003 114.554 -0.057 0.000 2.829 111 T HA 0.437 4.838 4.350 0.085 0.000 0.293 111 T C -1.738 172.729 174.700 -0.388 0.000 0.970 111 T CA 0.264 62.289 62.100 -0.124 0.000 1.168 111 T CB 1.570 70.421 68.868 -0.029 0.000 0.911 111 T HN 0.346 nan 8.240 nan 0.000 0.535 112 P HA 0.335 nan 4.420 nan 0.000 0.278 112 P C -0.822 176.303 177.300 -0.291 0.000 1.238 112 P CA -0.576 62.311 63.100 -0.355 0.000 0.794 112 P CB 0.572 32.184 31.700 -0.147 0.000 0.955 113 F N 1.228 121.133 119.950 -0.074 0.000 2.399 113 F HA 0.400 4.978 4.527 0.086 0.000 0.328 113 F C 2.036 177.803 175.800 -0.055 0.000 1.084 113 F CA -0.898 57.058 58.000 -0.073 0.000 1.053 113 F CB 0.656 39.583 39.000 -0.121 0.000 1.209 113 F HN 0.302 nan 8.300 nan 0.000 0.502 114 K N 0.391 120.891 120.400 0.166 0.000 2.148 114 K HA -0.028 4.343 4.320 0.085 0.000 0.204 114 K C -0.038 176.595 176.600 0.054 0.000 1.050 114 K CA 1.145 57.477 56.287 0.074 0.000 0.942 114 K CB 0.163 32.692 32.500 0.047 0.000 0.724 114 K HN 0.710 nan 8.250 nan 0.000 0.446 115 S N -0.141 115.594 115.700 0.058 0.000 2.564 115 S HA 0.506 5.027 4.470 0.085 0.000 0.274 115 S C -2.973 171.640 174.600 0.021 0.000 1.124 115 S CA -1.781 56.434 58.200 0.025 0.000 0.869 115 S CB 1.852 65.048 63.200 -0.007 0.000 1.105 115 S HN -0.134 nan 8.310 nan 0.000 0.472 116 P HA 0.351 nan 4.420 nan 0.000 0.269 116 P C -0.956 176.276 177.300 -0.112 0.000 1.209 116 P CA -0.148 62.950 63.100 -0.003 0.000 0.776 116 P CB 0.197 31.898 31.700 0.001 0.000 0.876 117 I N 3.186 123.636 120.570 -0.200 0.000 2.355 117 I HA 0.327 4.547 4.170 0.085 0.000 0.288 117 I C 0.286 176.258 176.117 -0.242 0.000 0.999 117 I CA -0.591 60.532 61.300 -0.294 0.000 1.163 117 I CB 0.843 38.512 38.000 -0.551 0.000 1.316 117 I HN 0.124 nan 8.210 nan 0.000 0.454 118 I N 6.570 126.998 120.570 -0.238 0.000 2.353 118 I HA 0.296 4.517 4.170 0.085 0.000 0.293 118 I C -0.011 175.887 176.117 -0.364 0.000 0.992 118 I CA -0.269 60.832 61.300 -0.332 0.000 1.268 118 I CB 1.000 38.771 38.000 -0.382 0.000 1.387 118 I HN 0.579 nan 8.210 nan 0.000 0.478 119 E N 5.401 125.378 120.200 -0.372 0.000 2.266 119 E HA 0.513 4.914 4.350 0.085 0.000 0.268 119 E C -1.525 174.797 176.600 -0.463 0.000 0.879 119 E CA -0.711 55.494 56.400 -0.325 0.000 0.762 119 E CB 2.547 32.218 29.700 -0.048 0.000 1.199 119 E HN 0.245 nan 8.360 nan 0.000 0.422 120 F N 1.437 121.270 119.950 -0.195 0.000 2.450 120 F HA 0.454 5.032 4.527 0.086 0.000 0.332 120 F C -0.536 175.040 175.800 -0.373 0.000 1.093 120 F CA -0.521 57.407 58.000 -0.120 0.000 1.003 120 F CB 0.898 39.873 39.000 -0.042 0.000 1.151 120 F HN 0.354 nan 8.300 nan 0.000 0.474 121 Y N 1.077 121.519 120.300 0.236 0.000 2.477 121 Y HA 0.327 4.928 4.550 0.085 0.000 0.347 121 Y C -0.876 175.114 175.900 0.149 0.000 0.981 121 Y CA -1.332 56.858 58.100 0.150 0.000 1.033 121 Y CB 1.392 39.900 38.460 0.080 0.000 1.245 121 Y HN 0.465 nan 8.280 nan 0.000 0.455 122 Y N 3.654 124.009 120.300 0.092 0.000 2.436 122 Y HA 0.212 4.813 4.550 0.085 0.000 0.336 122 Y C 0.042 175.912 175.900 -0.050 0.000 1.049 122 Y CA -1.193 56.858 58.100 -0.081 0.000 1.294 122 Y CB 0.554 38.964 38.460 -0.084 0.000 1.179 122 Y HN 0.505 nan 8.280 nan 0.000 0.520 123 K N 6.597 126.754 120.400 -0.405 0.000 2.292 123 K HA 0.154 4.525 4.320 0.085 0.000 0.290 123 K C -0.911 175.300 176.600 -0.648 0.000 1.083 123 K CA -0.030 56.029 56.287 -0.381 0.000 0.918 123 K CB -0.146 32.217 32.500 -0.228 0.000 1.089 123 K HN 0.789 nan 8.250 nan 0.000 0.473 124 N N 4.123 122.539 118.700 -0.474 0.000 2.697 124 N HA 0.017 4.808 4.740 0.085 0.000 0.271 124 N C -0.664 174.745 175.510 -0.169 0.000 1.149 124 N CA -0.319 52.492 53.050 -0.397 0.000 0.939 124 N CB 1.393 39.536 38.487 -0.574 0.000 1.534 124 N HN 0.470 nan 8.380 nan 0.000 0.556 125 D N 2.275 122.611 120.400 -0.107 0.000 2.097 125 D HA -0.139 4.552 4.640 0.085 0.000 0.195 125 D C 1.845 178.131 176.300 -0.023 0.000 0.989 125 D CA 2.123 56.093 54.000 -0.051 0.000 0.827 125 D CB -0.066 40.712 40.800 -0.036 0.000 0.966 125 D HN 0.833 nan 8.370 nan 0.000 0.456 126 E N 0.756 120.947 120.200 -0.016 0.000 2.130 126 E HA -0.128 4.273 4.350 0.085 0.000 0.196 126 E C 2.164 178.782 176.600 0.029 0.000 0.998 126 E CA 1.039 57.447 56.400 0.013 0.000 0.806 126 E CB -0.912 28.803 29.700 0.025 0.000 0.738 126 E HN 0.343 nan 8.360 nan 0.000 0.459 127 L N 0.014 121.255 121.223 0.031 0.000 2.607 127 L HA 0.184 4.575 4.340 0.085 0.000 0.228 127 L C 0.424 177.326 176.870 0.055 0.000 1.123 127 L CA 0.318 55.197 54.840 0.065 0.000 0.890 127 L CB 0.207 42.340 42.059 0.122 0.000 1.103 127 L HN 0.148 nan 8.230 nan 0.000 0.468 128 S N 1.013 116.729 115.700 0.025 0.000 3.706 128 S HA -0.174 4.347 4.470 0.085 0.000 0.363 128 S C -0.191 174.430 174.600 0.034 0.000 0.999 128 S CA 0.586 58.800 58.200 0.024 0.000 1.143 128 S CB -1.384 61.840 63.200 0.040 0.000 0.902 128 S HN 0.677 nan 8.310 nan 0.000 0.476 129 D N -0.806 119.600 120.400 0.009 0.000 2.904 129 D HA -0.127 4.564 4.640 0.085 0.000 0.231 129 D C -1.735 174.684 176.300 0.197 0.000 1.185 129 D CA 1.136 55.161 54.000 0.041 0.000 0.783 129 D CB -0.815 39.974 40.800 -0.018 0.000 0.961 129 D HN 0.423 nan 8.370 nan 0.000 0.409 130 P HA -0.011 nan 4.420 nan 0.000 0.271 130 P C 0.623 178.065 177.300 0.236 0.000 1.216 130 P CA -0.384 62.849 63.100 0.221 0.000 0.776 130 P CB 0.695 32.500 31.700 0.174 0.000 0.881 131 M N 3.598 123.291 119.600 0.154 0.000 2.249 131 M HA 0.144 4.675 4.480 0.085 0.000 0.340 131 M C -0.354 175.877 176.300 -0.116 0.000 1.166 131 M CA 0.295 55.486 55.300 -0.182 0.000 1.115 131 M CB 0.250 32.714 32.600 -0.227 0.000 1.606 131 M HN 0.234 nan 8.290 nan 0.000 0.448 132 V N 2.098 121.922 119.914 -0.150 0.000 2.876 132 V HA 0.756 4.926 4.120 0.085 0.000 0.312 132 V C -0.229 175.846 176.094 -0.031 0.000 1.085 132 V CA -0.786 61.417 62.300 -0.161 0.000 0.945 132 V CB 1.322 32.960 31.823 -0.309 0.000 1.017 132 V HN 0.957 nan 8.190 nan 0.000 0.428 133 S N 1.691 117.397 115.700 0.010 0.000 2.624 133 S HA 0.339 4.860 4.470 0.085 0.000 0.263 133 S C 0.770 175.376 174.600 0.010 0.000 1.287 133 S CA 0.157 58.388 58.200 0.052 0.000 0.990 133 S CB 0.892 64.127 63.200 0.058 0.000 0.950 133 S HN 0.848 nan 8.310 nan 0.000 0.561 134 E N 1.239 121.434 120.200 -0.007 0.000 2.085 134 E HA -0.117 4.284 4.350 0.085 0.000 0.194 134 E C 2.133 178.691 176.600 -0.071 0.000 0.994 134 E CA 1.230 57.567 56.400 -0.104 0.000 0.801 134 E CB -0.817 28.848 29.700 -0.058 0.000 0.743 134 E HN 0.898 nan 8.360 nan 0.000 0.453 135 G N 0.154 108.940 108.800 -0.024 0.000 2.432 135 G HA2 -0.304 3.706 3.960 0.085 0.000 0.219 135 G HA3 -0.304 3.706 3.960 0.085 0.000 0.219 135 G C 1.257 176.145 174.900 -0.021 0.000 1.135 135 G CA 1.195 46.278 45.100 -0.029 0.000 0.767 135 G HN 0.350 nan 8.290 nan 0.000 0.550 136 H N 0.167 119.173 119.070 -0.106 0.000 2.299 136 H HA 0.045 4.652 4.556 0.085 0.000 0.302 136 H C 2.601 177.747 175.328 -0.304 0.000 1.078 136 H CA 1.363 57.322 56.048 -0.149 0.000 1.323 136 H CB -0.059 29.598 29.762 -0.175 0.000 1.381 136 H HN 0.315 nan 8.280 nan 0.000 0.498 137 I N 0.405 120.940 120.570 -0.058 0.000 2.151 137 I HA -0.323 3.898 4.170 0.085 0.000 0.243 137 I C 2.193 178.209 176.117 -0.169 0.000 1.080 137 I CA 1.224 62.444 61.300 -0.132 0.000 1.339 137 I CB -0.208 37.744 38.000 -0.080 0.000 1.039 137 I HN 0.338 nan 8.210 nan 0.000 0.409 138 L N -0.690 120.458 121.223 -0.125 0.000 2.072 138 L HA -0.170 4.221 4.340 0.085 0.000 0.205 138 L C 2.710 179.491 176.870 -0.148 0.000 1.079 138 L CA 1.160 55.933 54.840 -0.113 0.000 0.752 138 L CB -0.564 41.441 42.059 -0.090 0.000 0.906 138 L HN 0.215 nan 8.230 nan 0.000 0.436 139 S N -0.143 115.457 115.700 -0.166 0.000 2.368 139 S HA -0.129 4.392 4.470 0.085 0.000 0.225 139 S C 1.719 176.099 174.600 -0.367 0.000 1.030 139 S CA 1.259 59.315 58.200 -0.239 0.000 0.999 139 S CB -0.235 62.817 63.200 -0.246 0.000 0.844 139 S HN 0.315 nan 8.310 nan 0.000 0.459 140 F N 1.665 121.275 119.950 -0.567 0.000 2.802 140 F HA 0.270 4.848 4.527 0.085 0.000 0.300 140 F C 1.306 176.780 175.800 -0.543 0.000 1.168 140 F CA 0.483 58.059 58.000 -0.706 0.000 1.433 140 F CB -0.352 37.856 39.000 -1.319 0.000 1.115 140 F HN 0.252 nan 8.300 nan 0.000 0.582 141 Q N -1.675 117.990 119.800 -0.225 0.000 2.475 141 Q HA -0.270 4.121 4.340 0.085 0.000 0.280 141 Q C 0.428 176.504 176.000 0.125 0.000 1.234 141 Q CA 0.386 56.156 55.803 -0.054 0.000 0.873 141 Q CB -1.722 26.996 28.738 -0.033 0.000 1.256 141 Q HN 0.529 nan 8.270 nan 0.000 0.475 142 W N -0.194 121.153 121.300 0.078 0.000 2.436 142 W HA 0.191 4.902 4.660 0.085 0.000 0.284 142 W C 0.944 177.477 176.519 0.022 0.000 1.225 142 W CA 0.686 58.067 57.345 0.061 0.000 1.271 142 W CB 0.103 29.600 29.460 0.061 0.000 1.114 142 W HN 0.197 nan 8.180 nan 0.000 0.559 143 L N -0.490 120.849 121.223 0.194 0.000 2.424 143 L HA 0.323 4.714 4.340 0.085 0.000 0.258 143 L C 0.660 177.543 176.870 0.022 0.000 0.995 143 L CA -0.777 54.111 54.840 0.079 0.000 0.821 143 L CB 1.930 44.003 42.059 0.023 0.000 1.383 143 L HN -0.352 nan 8.230 nan 0.000 0.410 144 T N -3.309 111.249 114.554 0.008 0.000 2.788 144 T HA 0.137 4.538 4.350 0.085 0.000 0.287 144 T C 0.891 175.572 174.700 -0.030 0.000 1.007 144 T CA -0.474 61.619 62.100 -0.012 0.000 1.005 144 T CB 0.843 69.708 68.868 -0.006 0.000 1.012 144 T HN 0.556 nan 8.240 nan 0.000 0.530 145 N N 0.911 119.591 118.700 -0.033 0.000 2.069 145 N HA -0.202 4.589 4.740 0.085 0.000 0.191 145 N C 2.640 178.130 175.510 -0.033 0.000 1.031 145 N CA 2.018 55.046 53.050 -0.037 0.000 0.852 145 N CB -0.835 37.633 38.487 -0.032 0.000 1.018 145 N HN 0.863 nan 8.380 nan 0.000 0.423 146 Q N 1.321 121.105 119.800 -0.026 0.000 2.084 146 Q HA -0.148 4.243 4.340 0.085 0.000 0.202 146 Q C 1.922 177.902 176.000 -0.034 0.000 0.978 146 Q CA 1.806 57.593 55.803 -0.025 0.000 0.844 146 Q CB -0.878 27.849 28.738 -0.018 0.000 0.898 146 Q HN 0.606 nan 8.270 nan 0.000 0.426 147 E N -0.158 120.021 120.200 -0.036 0.000 2.110 147 E HA -0.106 4.295 4.350 0.085 0.000 0.193 147 E C 2.059 178.613 176.600 -0.076 0.000 0.988 147 E CA 1.085 57.454 56.400 -0.053 0.000 0.804 147 E CB -0.055 29.625 29.700 -0.032 0.000 0.745 147 E HN 0.466 nan 8.360 nan 0.000 0.458 148 L N 1.395 122.576 121.223 -0.070 0.000 2.072 148 L HA -0.151 4.240 4.340 0.085 0.000 0.205 148 L C 2.246 179.091 176.870 -0.042 0.000 1.079 148 L CA 1.854 56.640 54.840 -0.090 0.000 0.752 148 L CB -0.362 41.622 42.059 -0.125 0.000 0.906 148 L HN -0.031 nan 8.230 nan 0.000 0.436 149 E N 0.038 120.219 120.200 -0.032 0.000 2.077 149 E HA -0.284 4.117 4.350 0.085 0.000 0.193 149 E C 2.204 178.791 176.600 -0.023 0.000 0.989 149 E CA 1.653 58.045 56.400 -0.013 0.000 0.800 149 E CB -0.219 29.472 29.700 -0.015 0.000 0.746 149 E HN 0.362 nan 8.360 nan 0.000 0.452 150 K N 0.435 120.806 120.400 -0.049 0.000 2.057 150 K HA -0.039 4.332 4.320 0.085 0.000 0.207 150 K C 2.190 178.723 176.600 -0.112 0.000 1.049 150 K CA 1.512 57.756 56.287 -0.071 0.000 0.931 150 K CB -0.659 31.790 32.500 -0.085 0.000 0.714 150 K HN 0.342 nan 8.250 nan 0.000 0.440 151 I N 0.426 120.903 120.570 -0.156 0.000 2.361 151 I HA -0.296 3.924 4.170 0.085 0.000 0.251 151 I C 1.599 177.674 176.117 -0.070 0.000 1.133 151 I CA 1.424 62.565 61.300 -0.265 0.000 1.413 151 I CB 0.035 37.868 38.000 -0.280 0.000 1.073 151 I HN 0.206 nan 8.210 nan 0.000 0.424 152 K N 0.373 120.792 120.400 0.032 0.000 2.062 152 K HA -0.086 4.284 4.320 0.085 0.000 0.205 152 K C 2.027 178.644 176.600 0.030 0.000 1.051 152 K CA 1.313 57.640 56.287 0.067 0.000 0.941 152 K CB -0.086 32.475 32.500 0.102 0.000 0.719 152 K HN 0.331 nan 8.250 nan 0.000 0.440 153 I N 1.386 121.962 120.570 0.011 0.000 2.179 153 I HA -0.292 3.929 4.170 0.085 0.000 0.242 153 I C 2.238 178.373 176.117 0.030 0.000 1.088 153 I CA 1.250 62.557 61.300 0.012 0.000 1.357 153 I CB -0.234 37.765 38.000 -0.002 0.000 1.051 153 I HN 0.101 nan 8.210 nan 0.000 0.409 154 L N -0.287 120.950 121.223 0.022 0.000 2.046 154 L HA -0.199 4.192 4.340 0.085 0.000 0.208 154 L C 2.694 179.664 176.870 0.167 0.000 1.077 154 L CA 1.218 56.106 54.840 0.081 0.000 0.747 154 L CB -0.573 41.525 42.059 0.065 0.000 0.896 154 L HN 0.179 nan 8.230 nan 0.000 0.432 155 S N 0.139 115.940 115.700 0.167 0.000 2.359 155 S HA -0.143 4.378 4.470 0.085 0.000 0.224 155 S C 1.969 176.671 174.600 0.171 0.000 1.035 155 S CA 1.268 59.592 58.200 0.207 0.000 1.018 155 S CB -0.311 62.958 63.200 0.115 0.000 0.876 155 S HN 0.286 nan 8.310 nan 0.000 0.448 156 L N 1.154 122.437 121.223 0.099 0.000 2.093 156 L HA -0.087 4.304 4.340 0.085 0.000 0.208 156 L C 2.531 179.459 176.870 0.097 0.000 1.085 156 L CA 1.198 56.090 54.840 0.085 0.000 0.755 156 L CB -0.422 41.662 42.059 0.041 0.000 0.904 156 L HN 0.277 nan 8.230 nan 0.000 0.435 157 K N 1.018 121.469 120.400 0.086 0.000 2.057 157 K HA -0.165 4.205 4.320 0.085 0.000 0.206 157 K C 2.106 178.754 176.600 0.081 0.000 1.050 157 K CA 1.351 57.678 56.287 0.066 0.000 0.935 157 K CB -0.077 32.453 32.500 0.050 0.000 0.715 157 K HN 0.171 nan 8.250 nan 0.000 0.439 158 I N 1.578 122.226 120.570 0.130 0.000 2.208 158 I HA -0.308 3.913 4.170 0.085 0.000 0.245 158 I C 2.311 178.496 176.117 0.113 0.000 1.097 158 I CA 1.289 62.665 61.300 0.126 0.000 1.363 158 I CB -0.473 37.656 38.000 0.215 0.000 1.051 158 I HN 0.335 nan 8.210 nan 0.000 0.413 159 N N 1.353 120.218 118.700 0.276 0.000 2.069 159 N HA -0.218 4.573 4.740 0.085 0.000 0.191 159 N C 1.563 177.133 175.510 0.100 0.000 1.031 159 N CA 1.791 55.011 53.050 0.283 0.000 0.852 159 N CB -0.231 38.472 38.487 0.361 0.000 1.018 159 N HN 0.219 nan 8.380 nan 0.000 0.423 160 N N 0.359 119.103 118.700 0.074 0.000 2.084 160 N HA -0.092 4.698 4.740 0.085 0.000 0.190 160 N C 1.866 177.377 175.510 0.003 0.000 1.030 160 N CA 1.133 54.200 53.050 0.029 0.000 0.849 160 N CB -0.394 38.104 38.487 0.018 0.000 1.012 160 N HN 0.394 nan 8.380 nan 0.000 0.423 161 I N 1.042 121.607 120.570 -0.008 0.000 2.142 161 I HA -0.245 3.976 4.170 0.085 0.000 0.240 161 I C 2.143 178.217 176.117 -0.071 0.000 1.078 161 I CA 0.962 62.237 61.300 -0.041 0.000 1.343 161 I CB -0.316 37.653 38.000 -0.052 0.000 1.046 161 I HN 0.052 nan 8.210 nan 0.000 0.405 162 L N -0.253 120.913 121.223 -0.096 0.000 2.046 162 L HA -0.182 4.209 4.340 0.085 0.000 0.208 162 L C 2.702 179.596 176.870 0.040 0.000 1.077 162 L CA 1.160 55.928 54.840 -0.121 0.000 0.747 162 L CB -0.639 41.289 42.059 -0.218 0.000 0.896 162 L HN 0.192 nan 8.230 nan 0.000 0.432 163 S N -0.439 115.293 115.700 0.054 0.000 2.370 163 S HA -0.253 4.268 4.470 0.085 0.000 0.226 163 S C 1.901 176.585 174.600 0.141 0.000 1.033 163 S CA 1.680 59.950 58.200 0.118 0.000 1.011 163 S CB -0.171 63.066 63.200 0.062 0.000 0.852 163 S HN 0.457 nan 8.310 nan 0.000 0.457 164 E N 0.946 121.185 120.200 0.065 0.000 2.072 164 E HA -0.153 4.247 4.350 0.085 0.000 0.190 164 E C 2.086 178.752 176.600 0.109 0.000 0.982 164 E CA 1.165 57.609 56.400 0.074 0.000 0.803 164 E CB -0.170 29.536 29.700 0.011 0.000 0.755 164 E HN 0.508 nan 8.360 nan 0.000 0.453 165 L N -0.972 120.254 121.223 0.005 0.000 2.109 165 L HA 0.030 4.421 4.340 0.085 0.000 0.207 165 L C 1.965 178.804 176.870 -0.053 0.000 1.086 165 L CA 1.468 56.269 54.840 -0.065 0.000 0.760 165 L CB -0.848 41.104 42.059 -0.179 0.000 0.910 165 L HN -0.012 nan 8.230 nan 0.000 0.437 166 F N -0.325 119.654 119.950 0.048 0.000 2.146 166 F HA -0.052 4.513 4.527 0.063 0.000 0.298 166 F C 2.327 178.163 175.800 0.059 0.000 1.096 166 F CA 1.483 59.502 58.000 0.031 0.000 1.275 166 F CB -0.936 38.062 39.000 -0.003 0.000 1.008 166 F HN 0.145 nan 8.300 nan 0.000 0.480 167 F N 1.429 121.473 119.950 0.156 0.000 2.126 167 F HA -0.251 4.334 4.527 0.097 0.000 0.299 167 F C 2.106 177.943 175.800 0.061 0.000 1.096 167 F CA 1.602 59.653 58.000 0.086 0.000 1.255 167 F CB -0.536 38.495 39.000 0.052 0.000 0.997 167 F HN -0.118 nan 8.300 nan 0.000 0.479 168 N N 0.247 119.045 118.700 0.163 0.000 2.453 168 N HA -0.078 4.712 4.740 0.085 0.000 0.183 168 N C 1.373 176.864 175.510 -0.031 0.000 1.041 168 N CA 1.433 54.520 53.050 0.061 0.000 0.900 168 N CB -0.179 38.376 38.487 0.113 0.000 0.961 168 N HN 0.415 nan 8.380 nan 0.000 0.443 169 V N -4.309 115.596 119.914 -0.016 0.000 3.214 169 V HA 0.578 4.749 4.120 0.085 0.000 0.330 169 V C 0.956 177.028 176.094 -0.037 0.000 1.403 169 V CA 0.007 62.296 62.300 -0.018 0.000 1.143 169 V CB -0.026 31.807 31.823 0.016 0.000 1.098 169 V HN 0.137 nan 8.190 nan 0.000 0.463 170 G N 1.079 109.802 108.800 -0.129 0.000 2.149 170 G HA2 -0.208 3.803 3.960 0.085 0.000 0.235 170 G HA3 -0.208 3.803 3.960 0.085 0.000 0.235 170 G C -0.284 174.577 174.900 -0.065 0.000 1.018 170 G CA 0.452 45.456 45.100 -0.160 0.000 0.728 170 G HN 0.652 nan 8.290 nan 0.000 0.508 171 I N -0.468 120.102 120.570 0.001 0.000 2.545 171 I HA 0.444 4.665 4.170 0.085 0.000 0.292 171 I C -0.071 176.074 176.117 0.047 0.000 1.040 171 I CA -1.296 60.021 61.300 0.028 0.000 1.068 171 I CB 2.112 40.139 38.000 0.044 0.000 1.251 171 I HN -0.014 nan 8.210 nan 0.000 0.424 172 K N 5.831 126.235 120.400 0.006 0.000 2.211 172 K HA 0.374 4.745 4.320 0.085 0.000 0.275 172 K C -1.050 175.439 176.600 -0.185 0.000 1.024 172 K CA -0.458 55.819 56.287 -0.016 0.000 0.887 172 K CB 0.978 33.473 32.500 -0.009 0.000 1.084 172 K HN 0.428 nan 8.250 nan 0.000 0.463 173 L N 6.857 127.991 121.223 -0.150 0.000 2.363 173 L HA 0.160 4.551 4.340 0.085 0.000 0.286 173 L C 0.295 177.038 176.870 -0.212 0.000 1.106 173 L CA 0.359 55.066 54.840 -0.222 0.000 0.859 173 L CB 0.434 42.449 42.059 -0.074 0.000 1.223 173 L HN 0.686 nan 8.230 nan 0.000 0.446 174 V N 3.247 122.938 119.914 -0.372 0.000 2.302 174 V HA 0.008 4.179 4.120 0.085 0.000 0.243 174 V C 0.374 176.324 176.094 -0.241 0.000 1.036 174 V CA 1.681 63.685 62.300 -0.492 0.000 1.020 174 V CB -0.600 30.648 31.823 -0.958 0.000 0.657 174 V HN 0.990 nan 8.190 nan 0.000 0.453 175 D N -1.727 118.607 120.400 -0.111 0.000 2.692 175 D HA 0.491 5.182 4.640 0.085 0.000 0.290 175 D C -0.817 175.603 176.300 0.201 0.000 1.281 175 D CA -0.648 53.364 54.000 0.019 0.000 0.804 175 D CB 1.415 42.175 40.800 -0.067 0.000 1.331 175 D HN 0.195 nan 8.370 nan 0.000 0.432 176 F N -3.077 116.834 119.950 -0.065 0.000 2.741 176 F HA 0.661 5.243 4.527 0.091 0.000 0.311 176 F C -1.723 174.065 175.800 -0.021 0.000 1.149 176 F CA -1.145 56.828 58.000 -0.044 0.000 0.930 176 F CB 1.617 40.600 39.000 -0.028 0.000 1.312 176 F HN 0.405 nan 8.300 nan 0.000 0.450 177 K N 2.830 123.270 120.400 0.066 0.000 2.270 177 K HA 0.681 5.052 4.320 0.085 0.000 0.255 177 K C -2.016 174.625 176.600 0.069 0.000 0.936 177 K CA -0.471 55.804 56.287 -0.020 0.000 0.809 177 K CB 1.848 34.340 32.500 -0.014 0.000 1.131 177 K HN 0.912 nan 8.250 nan 0.000 0.427 178 L N 2.498 123.737 121.223 0.026 0.000 2.341 178 L HA 0.540 4.931 4.340 0.085 0.000 0.267 178 L C -0.143 176.718 176.870 -0.015 0.000 1.009 178 L CA -0.864 53.973 54.840 -0.005 0.000 0.819 178 L CB 2.120 44.191 42.059 0.020 0.000 1.323 178 L HN 0.605 nan 8.230 nan 0.000 0.425 179 E N 1.143 121.247 120.200 -0.159 0.000 2.317 179 E HA 0.604 5.005 4.350 0.085 0.000 0.270 179 E C -1.689 174.756 176.600 -0.258 0.000 0.885 179 E CA -0.562 55.796 56.400 -0.071 0.000 0.760 179 E CB 2.848 32.506 29.700 -0.070 0.000 1.227 179 E HN 0.220 nan 8.360 nan 0.000 0.434 180 F N 0.074 120.035 119.950 0.020 0.000 2.579 180 F HA 0.754 5.333 4.527 0.087 0.000 0.324 180 F C 0.716 176.538 175.800 0.038 0.000 1.058 180 F CA -0.485 57.537 58.000 0.037 0.000 0.944 180 F CB 2.384 41.424 39.000 0.067 0.000 1.245 180 F HN 0.515 nan 8.300 nan 0.000 0.477 181 G N 0.698 109.664 108.800 0.276 0.000 2.766 181 G HA2 0.686 4.697 3.960 0.085 0.000 0.288 181 G HA3 0.686 4.697 3.960 0.085 0.000 0.288 181 G C -1.959 173.100 174.900 0.264 0.000 1.408 181 G CA -0.924 44.290 45.100 0.191 0.000 0.852 181 G HN 0.419 nan 8.290 nan 0.000 0.487 182 K N -0.163 120.340 120.400 0.172 0.000 2.385 182 K HA 0.460 4.831 4.320 0.085 0.000 0.248 182 K C -0.516 176.112 176.600 0.047 0.000 0.955 182 K CA -0.767 55.632 56.287 0.187 0.000 0.816 182 K CB 2.692 35.286 32.500 0.157 0.000 1.250 182 K HN 0.319 nan 8.250 nan 0.000 0.434 183 L N 2.494 123.707 121.223 -0.017 0.000 2.490 183 L HA 0.063 4.454 4.340 0.085 0.000 0.274 183 L C 1.208 178.061 176.870 -0.028 0.000 1.201 183 L CA 0.073 54.848 54.840 -0.109 0.000 0.869 183 L CB -0.360 41.611 42.059 -0.147 0.000 1.123 183 L HN 0.835 nan 8.230 nan 0.000 0.484 184 H N 2.895 121.940 119.070 -0.043 0.000 3.209 184 H HA -0.073 4.534 4.556 0.085 0.000 0.297 184 H C 1.068 176.392 175.328 -0.006 0.000 0.936 184 H CA 0.327 56.364 56.048 -0.019 0.000 1.392 184 H CB -0.492 29.253 29.762 -0.027 0.000 1.349 184 H HN 0.860 nan 8.280 nan 0.000 0.568 185 N N 0.368 119.073 118.700 0.008 0.000 2.741 185 N HA -0.152 4.638 4.740 0.085 0.000 0.251 185 N C -0.772 174.749 175.510 0.018 0.000 1.112 185 N CA 1.737 54.795 53.050 0.012 0.000 0.750 185 N CB -0.775 37.716 38.487 0.006 0.000 1.119 185 N HN 0.969 nan 8.380 nan 0.000 0.561 186 D N 0.495 120.910 120.400 0.026 0.000 2.421 186 D HA 0.141 4.832 4.640 0.085 0.000 0.254 186 D C 1.106 177.436 176.300 0.049 0.000 1.238 186 D CA -0.425 53.597 54.000 0.038 0.000 0.919 186 D CB 0.780 41.606 40.800 0.044 0.000 1.152 186 D HN 0.151 nan 8.370 nan 0.000 0.552 187 E N 2.788 123.014 120.200 0.043 0.000 2.418 187 E HA -0.135 4.266 4.350 0.085 0.000 0.197 187 E C 0.122 176.752 176.600 0.050 0.000 1.026 187 E CA 0.716 57.143 56.400 0.045 0.000 0.862 187 E CB 0.175 29.896 29.700 0.035 0.000 0.799 187 E HN 0.433 nan 8.360 nan 0.000 0.518 188 Q N 0.949 120.782 119.800 0.054 0.000 2.188 188 Q HA 0.182 4.573 4.340 0.085 0.000 0.212 188 Q C 0.097 176.147 176.000 0.083 0.000 0.846 188 Q CA -0.129 55.708 55.803 0.057 0.000 0.989 188 Q CB 0.669 29.435 28.738 0.046 0.000 1.114 188 Q HN 0.106 nan 8.270 nan 0.000 0.488 189 S N 1.540 117.306 115.700 0.110 0.000 2.558 189 S HA -0.039 4.482 4.470 0.085 0.000 0.293 189 S C 0.153 174.865 174.600 0.185 0.000 1.292 189 S CA -0.147 58.165 58.200 0.186 0.000 1.063 189 S CB 0.476 63.792 63.200 0.194 0.000 0.831 189 S HN 0.196 nan 8.310 nan 0.000 0.499 190 D N 1.977 122.504 120.400 0.213 0.000 2.414 190 D HA 0.256 4.947 4.640 0.085 0.000 0.251 190 D C -0.147 176.207 176.300 0.090 0.000 1.252 190 D CA -0.291 53.738 54.000 0.048 0.000 0.999 190 D CB 0.416 41.150 40.800 -0.109 0.000 1.093 190 D HN 0.546 nan 8.370 nan 0.000 0.515 191 L N 1.714 122.915 121.223 -0.037 0.000 2.281 191 L HA 0.270 4.661 4.340 0.085 0.000 0.285 191 L C -0.367 176.538 176.870 0.059 0.000 1.074 191 L CA -0.454 54.438 54.840 0.086 0.000 0.817 191 L CB 0.311 42.316 42.059 -0.089 0.000 1.168 191 L HN 0.202 nan 8.230 nan 0.000 0.434 192 F N 3.360 123.472 119.950 0.270 0.000 2.427 192 F HA 0.318 4.895 4.527 0.084 0.000 0.346 192 F C 0.214 176.110 175.800 0.161 0.000 1.120 192 F CA -0.784 57.343 58.000 0.211 0.000 1.033 192 F CB 1.611 40.691 39.000 0.134 0.000 1.126 192 F HN 0.262 nan 8.300 nan 0.000 0.462 193 L N 3.827 125.120 121.223 0.117 0.000 2.455 193 L HA 0.493 4.884 4.340 0.085 0.000 0.272 193 L C 0.004 176.666 176.870 -0.346 0.000 1.174 193 L CA 0.513 55.157 54.840 -0.326 0.000 0.869 193 L CB -0.044 41.843 42.059 -0.288 0.000 1.130 193 L HN 0.777 nan 8.230 nan 0.000 0.474 194 A N 3.186 125.689 122.820 -0.528 0.000 3.042 194 A HA 0.672 5.043 4.320 0.085 0.000 0.229 194 A C 0.172 177.417 177.584 -0.565 0.000 1.185 194 A CA 0.239 51.755 52.037 -0.869 0.000 0.844 194 A CB -0.246 18.500 19.000 -0.423 0.000 1.403 194 A HN 0.820 nan 8.150 nan 0.000 0.555 195 D N -1.100 119.120 120.400 -0.300 0.000 3.417 195 D HA -0.211 4.480 4.640 0.085 0.000 0.163 195 D C 0.208 176.554 176.300 0.076 0.000 1.070 195 D CA 2.464 56.429 54.000 -0.058 0.000 1.047 195 D CB -0.559 40.195 40.800 -0.076 0.000 0.514 195 D HN 0.922 nan 8.370 nan 0.000 0.532 196 E N -0.411 119.845 120.200 0.093 0.000 2.429 196 E HA 0.634 5.035 4.350 0.085 0.000 0.276 196 E C -0.822 175.855 176.600 0.127 0.000 0.953 196 E CA -0.904 55.620 56.400 0.207 0.000 0.787 196 E CB 1.410 31.327 29.700 0.361 0.000 1.307 196 E HN 0.438 nan 8.360 nan 0.000 0.458 197 I N 2.216 122.861 120.570 0.125 0.000 2.437 197 I HA 0.363 4.583 4.170 0.085 0.000 0.279 197 I C -0.595 175.573 176.117 0.086 0.000 1.028 197 I CA -0.226 61.123 61.300 0.082 0.000 1.142 197 I CB 1.370 39.389 38.000 0.033 0.000 1.266 197 I HN 0.745 nan 8.210 nan 0.000 0.461 198 S N 4.864 120.607 115.700 0.073 0.000 2.727 198 S HA 0.563 5.084 4.470 0.085 0.000 0.278 198 S C -2.633 171.925 174.600 -0.070 0.000 1.186 198 S CA -1.157 57.059 58.200 0.026 0.000 0.836 198 S CB 1.808 65.050 63.200 0.070 0.000 1.186 198 S HN 0.157 nan 8.310 nan 0.000 0.499 199 P HA 0.121 nan 4.420 nan 0.000 0.234 199 P C 0.142 177.267 177.300 -0.292 0.000 1.167 199 P CA 0.906 63.726 63.100 -0.467 0.000 0.763 199 P CB -0.158 30.875 31.700 -1.112 0.000 0.835 200 D N -1.616 118.746 120.400 -0.063 0.000 2.277 200 D HA -0.053 4.638 4.640 0.085 0.000 0.208 200 D C 1.583 177.907 176.300 0.040 0.000 0.962 200 D CA 1.379 55.423 54.000 0.073 0.000 0.865 200 D CB -0.295 40.593 40.800 0.147 0.000 0.939 200 D HN 0.243 nan 8.370 nan 0.000 0.510 201 T N -3.797 110.774 114.554 0.030 0.000 3.043 201 T HA 0.264 4.665 4.350 0.085 0.000 0.272 201 T C 0.406 175.151 174.700 0.076 0.000 0.990 201 T CA -0.437 61.695 62.100 0.053 0.000 0.897 201 T CB -0.332 68.583 68.868 0.079 0.000 1.111 201 T HN -0.053 nan 8.240 nan 0.000 0.529 202 C N 2.054 121.366 119.300 0.021 0.000 2.441 202 C HA 0.654 5.165 4.460 0.085 0.000 0.318 202 C C 0.177 175.124 174.990 -0.072 0.000 1.222 202 C CA -1.315 57.708 59.018 0.009 0.000 1.474 202 C CB 1.250 28.942 27.740 -0.079 0.000 2.125 202 C HN 0.438 nan 8.230 nan 0.000 0.479 203 R N 2.045 122.503 120.500 -0.070 0.000 2.340 203 R HA 0.664 5.055 4.340 0.085 0.000 0.300 203 R C -1.186 174.972 176.300 -0.235 0.000 1.069 203 R CA -0.052 55.989 56.100 -0.098 0.000 0.984 203 R CB 0.549 30.788 30.300 -0.102 0.000 1.003 203 R HN 0.624 nan 8.270 nan 0.000 0.459 204 L N 3.912 125.054 121.223 -0.136 0.000 2.441 204 L HA 0.429 4.820 4.340 0.085 0.000 0.270 204 L C -1.239 175.714 176.870 0.139 0.000 0.973 204 L CA -0.772 53.941 54.840 -0.213 0.000 0.842 204 L CB 1.365 43.211 42.059 -0.355 0.000 1.239 204 L HN 0.431 nan 8.230 nan 0.000 0.406 205 W N 1.315 122.524 121.300 -0.152 0.000 2.632 205 W HA 0.301 5.007 4.660 0.076 0.000 0.328 205 W C 0.075 176.544 176.519 -0.083 0.000 1.044 205 W CA -1.574 55.715 57.345 -0.093 0.000 1.225 205 W CB 1.371 30.793 29.460 -0.064 0.000 1.396 205 W HN 0.418 nan 8.180 nan 0.000 0.499 206 D N 1.896 122.383 120.400 0.145 0.000 2.458 206 D HA 0.035 4.726 4.640 0.085 0.000 0.243 206 D C 1.217 177.567 176.300 0.083 0.000 1.146 206 D CA 0.430 54.471 54.000 0.067 0.000 0.877 206 D CB 0.892 41.706 40.800 0.024 0.000 1.176 206 D HN 0.351 nan 8.370 nan 0.000 0.461 207 I N 2.333 122.930 120.570 0.045 0.000 2.252 207 I HA -0.250 3.970 4.170 0.085 0.000 0.245 207 I C 2.303 178.443 176.117 0.038 0.000 1.102 207 I CA 1.133 62.463 61.300 0.050 0.000 1.385 207 I CB -0.245 37.747 38.000 -0.013 0.000 1.064 207 I HN 0.528 nan 8.210 nan 0.000 0.414 208 S N -0.465 115.240 115.700 0.008 0.000 2.406 208 S HA -0.136 4.385 4.470 0.085 0.000 0.228 208 S C 1.815 176.417 174.600 0.004 0.000 1.020 208 S CA 1.457 59.659 58.200 0.003 0.000 0.965 208 S CB -0.685 62.509 63.200 -0.011 0.000 0.798 208 S HN 0.563 nan 8.310 nan 0.000 0.488 209 T N -2.348 112.205 114.554 -0.002 0.000 2.985 209 T HA 0.331 4.732 4.350 0.085 0.000 0.254 209 T C 0.458 175.128 174.700 -0.050 0.000 1.021 209 T CA 0.201 62.287 62.100 -0.024 0.000 0.957 209 T CB -0.769 68.080 68.868 -0.032 0.000 1.047 209 T HN 0.483 nan 8.240 nan 0.000 0.511 210 N N 0.490 119.175 118.700 -0.025 0.000 2.753 210 N HA -0.169 4.622 4.740 0.085 0.000 0.251 210 N C -0.184 175.164 175.510 -0.271 0.000 1.097 210 N CA 0.589 53.580 53.050 -0.100 0.000 0.786 210 N CB -1.188 37.196 38.487 -0.172 0.000 1.137 210 N HN 0.532 nan 8.380 nan 0.000 0.566 211 K N 1.691 122.000 120.400 -0.150 0.000 2.451 211 K HA 0.094 4.465 4.320 0.085 0.000 0.280 211 K C -0.052 176.445 176.600 -0.172 0.000 1.020 211 K CA 0.005 56.195 56.287 -0.163 0.000 1.008 211 K CB 0.534 32.991 32.500 -0.073 0.000 0.917 211 K HN 0.109 nan 8.250 nan 0.000 0.478 212 R N 4.466 124.827 120.500 -0.233 0.000 2.389 212 R HA 0.123 4.513 4.340 0.085 0.000 0.295 212 R C 0.508 176.821 176.300 0.021 0.000 1.075 212 R CA -0.164 55.878 56.100 -0.097 0.000 1.005 212 R CB 0.495 30.724 30.300 -0.118 0.000 0.987 212 R HN 0.638 nan 8.270 nan 0.000 0.452 213 L N 1.428 122.692 121.223 0.069 0.000 2.664 213 L HA 0.089 4.480 4.340 0.085 0.000 0.233 213 L C 0.789 177.657 176.870 -0.003 0.000 1.113 213 L CA 0.094 54.950 54.840 0.027 0.000 0.896 213 L CB -0.117 41.932 42.059 -0.017 0.000 1.163 213 L HN 0.725 nan 8.230 nan 0.000 0.497 214 D N -0.491 119.911 120.400 0.005 0.000 2.567 214 D HA 0.029 4.719 4.640 0.085 0.000 0.275 214 D C 0.692 177.069 176.300 0.129 0.000 1.195 214 D CA -0.627 53.309 54.000 -0.107 0.000 1.087 214 D CB 1.212 41.961 40.800 -0.086 0.000 1.165 214 D HN -0.201 nan 8.370 nan 0.000 0.609 215 K N -0.321 120.160 120.400 0.136 0.000 2.286 215 K HA -0.188 4.183 4.320 0.085 0.000 0.203 215 K C 1.133 177.860 176.600 0.213 0.000 1.045 215 K CA 1.411 57.864 56.287 0.276 0.000 0.935 215 K CB -0.111 32.502 32.500 0.188 0.000 0.737 215 K HN 0.235 nan 8.250 nan 0.000 0.460 216 D N 0.628 121.116 120.400 0.148 0.000 2.221 216 D HA -0.151 4.540 4.640 0.085 0.000 0.204 216 D C 1.735 178.105 176.300 0.118 0.000 0.982 216 D CA 0.843 54.916 54.000 0.121 0.000 0.857 216 D CB 0.035 40.917 40.800 0.136 0.000 0.934 216 D HN 0.309 nan 8.370 nan 0.000 0.475 217 R N -0.604 119.987 120.500 0.151 0.000 2.096 217 R HA -0.175 4.216 4.340 0.085 0.000 0.235 217 R C 2.186 178.575 176.300 0.149 0.000 1.127 217 R CA 0.885 57.064 56.100 0.131 0.000 0.968 217 R CB -0.396 29.994 30.300 0.150 0.000 0.861 217 R HN 0.320 nan 8.270 nan 0.000 0.440 218 Y N 1.579 121.922 120.300 0.071 0.000 2.184 218 Y HA -0.080 4.520 4.550 0.083 0.000 0.290 218 Y C 2.271 178.211 175.900 0.067 0.000 1.129 218 Y CA 1.171 59.300 58.100 0.049 0.000 1.144 218 Y CB -0.073 38.405 38.460 0.029 0.000 0.995 218 Y HN -0.177 nan 8.280 nan 0.000 0.513 219 R N 0.027 120.486 120.500 -0.068 0.000 2.103 219 R HA -0.139 4.252 4.340 0.085 0.000 0.242 219 R C 1.670 178.006 176.300 0.061 0.000 1.142 219 R CA 1.873 57.906 56.100 -0.112 0.000 0.960 219 R CB -0.506 29.732 30.300 -0.104 0.000 0.858 219 R HN 0.377 nan 8.270 nan 0.000 0.439 220 L N 0.461 121.708 121.223 0.040 0.000 2.653 220 L HA 0.120 4.511 4.340 0.085 0.000 0.231 220 L C 0.295 177.164 176.870 -0.003 0.000 1.153 220 L CA -0.202 54.665 54.840 0.044 0.000 0.933 220 L CB -0.473 41.613 42.059 0.045 0.000 1.175 220 L HN 0.351 nan 8.230 nan 0.000 0.473 221 N N 1.403 120.078 118.700 -0.042 0.000 2.699 221 N HA -0.206 4.584 4.740 0.085 0.000 0.256 221 N C 0.663 176.170 175.510 -0.004 0.000 0.993 221 N CA -0.113 52.914 53.050 -0.038 0.000 0.759 221 N CB -0.368 38.090 38.487 -0.049 0.000 0.906 221 N HN 0.452 nan 8.380 nan 0.000 0.541 222 L N 0.134 121.364 121.223 0.012 0.000 2.558 222 L HA 0.195 4.586 4.340 0.085 0.000 0.225 222 L C 1.571 178.452 176.870 0.019 0.000 1.128 222 L CA 0.644 55.489 54.840 0.010 0.000 0.868 222 L CB -0.417 41.646 42.059 0.007 0.000 1.006 222 L HN 0.538 nan 8.230 nan 0.000 0.454 223 G N 0.511 109.333 108.800 0.036 0.000 2.855 223 G HA2 -0.313 3.697 3.960 0.085 0.000 0.352 223 G HA3 -0.313 3.697 3.960 0.085 0.000 0.352 223 G C 0.131 175.055 174.900 0.040 0.000 1.415 223 G CA -0.225 44.898 45.100 0.038 0.000 0.871 223 G HN 0.390 nan 8.290 nan 0.000 0.543 224 N N -2.024 116.696 118.700 0.033 0.000 2.727 224 N HA -0.189 4.602 4.740 0.085 0.000 0.249 224 N C 1.513 177.049 175.510 0.043 0.000 1.048 224 N CA 1.390 54.458 53.050 0.030 0.000 0.714 224 N CB -1.106 37.397 38.487 0.026 0.000 0.959 224 N HN 1.226 nan 8.380 nan 0.000 0.544 225 V N -0.420 119.515 119.914 0.035 0.000 2.261 225 V HA -0.199 3.972 4.120 0.085 0.000 0.246 225 V C 2.229 178.296 176.094 -0.044 0.000 1.047 225 V CA 1.851 64.166 62.300 0.025 0.000 1.015 225 V CB -0.365 31.449 31.823 -0.016 0.000 0.642 225 V HN 0.495 nan 8.190 nan 0.000 0.446 226 I N 0.244 120.753 120.570 -0.103 0.000 2.315 226 I HA -0.164 4.057 4.170 0.085 0.000 0.248 226 I C 2.259 178.367 176.117 -0.014 0.000 1.117 226 I CA 1.508 62.730 61.300 -0.130 0.000 1.404 226 I CB -0.326 37.604 38.000 -0.117 0.000 1.071 226 I HN 0.286 nan 8.210 nan 0.000 0.419 227 E N 0.283 120.489 120.200 0.009 0.000 2.118 227 E HA -0.136 4.265 4.350 0.085 0.000 0.195 227 E C 2.256 178.881 176.600 0.043 0.000 0.992 227 E CA 1.327 57.738 56.400 0.018 0.000 0.804 227 E CB -0.848 28.866 29.700 0.023 0.000 0.741 227 E HN 0.584 nan 8.360 nan 0.000 0.458 228 G N -0.480 108.382 108.800 0.102 0.000 2.404 228 G HA2 -0.263 3.748 3.960 0.085 0.000 0.215 228 G HA3 -0.263 3.748 3.960 0.085 0.000 0.215 228 G C 1.268 176.254 174.900 0.142 0.000 1.174 228 G CA 0.691 45.864 45.100 0.122 0.000 0.780 228 G HN 0.300 nan 8.290 nan 0.000 0.537 229 Y N 0.121 120.391 120.300 -0.050 0.000 2.224 229 Y HA -0.051 4.547 4.550 0.079 0.000 0.289 229 Y C 3.078 178.906 175.900 -0.119 0.000 1.146 229 Y CA 1.189 59.251 58.100 -0.064 0.000 1.182 229 Y CB -0.029 38.395 38.460 -0.060 0.000 0.983 229 Y HN 0.053 nan 8.280 nan 0.000 0.524 230 R N 0.735 121.234 120.500 -0.000 0.000 2.092 230 R HA -0.197 4.194 4.340 0.085 0.000 0.231 230 R C 2.189 178.248 176.300 -0.401 0.000 1.119 230 R CA 1.581 57.524 56.100 -0.262 0.000 0.970 230 R CB -0.174 29.952 30.300 -0.289 0.000 0.864 230 R HN 0.411 nan 8.270 nan 0.000 0.440 231 E N -0.195 119.906 120.200 -0.165 0.000 2.085 231 E HA -0.179 4.221 4.350 0.085 0.000 0.194 231 E C 1.764 178.338 176.600 -0.043 0.000 0.994 231 E CA 1.644 58.002 56.400 -0.069 0.000 0.801 231 E CB 0.094 29.793 29.700 -0.002 0.000 0.743 231 E HN 0.168 nan 8.360 nan 0.000 0.453 232 V N 1.221 121.108 119.914 -0.045 0.000 2.295 232 V HA -0.282 3.889 4.120 0.085 0.000 0.246 232 V C 2.489 178.563 176.094 -0.034 0.000 1.049 232 V CA 1.871 64.166 62.300 -0.008 0.000 1.024 232 V CB -0.902 30.904 31.823 -0.029 0.000 0.648 232 V HN 0.479 nan 8.190 nan 0.000 0.447 233 A N -0.950 121.815 122.820 -0.091 0.000 1.908 233 A HA -0.273 4.097 4.320 0.085 0.000 0.218 233 A C 2.011 179.554 177.584 -0.068 0.000 1.181 233 A CA 2.181 54.149 52.037 -0.114 0.000 0.627 233 A CB -0.898 18.040 19.000 -0.103 0.000 0.818 233 A HN 0.744 nan 8.150 nan 0.000 0.445 234 H N -0.624 118.398 119.070 -0.079 0.000 2.321 234 H HA -0.065 4.457 4.556 -0.056 0.000 0.300 234 H C 2.119 177.385 175.328 -0.103 0.000 1.087 234 H CA 1.395 57.391 56.048 -0.088 0.000 1.319 234 H CB 0.007 29.739 29.762 -0.050 0.000 1.379 234 H HN 0.418 nan 8.280 nan 0.000 0.501 235 K N 0.612 121.048 120.400 0.060 0.000 2.147 235 K HA -0.095 4.276 4.320 0.085 0.000 0.205 235 K C 1.975 178.535 176.600 -0.068 0.000 1.049 235 K CA 0.799 57.089 56.287 0.004 0.000 0.936 235 K CB 0.051 32.569 32.500 0.031 0.000 0.722 235 K HN 0.269 nan 8.250 nan 0.000 0.446 236 L N 0.505 121.637 121.223 -0.152 0.000 2.395 236 L HA -0.047 4.344 4.340 0.085 0.000 0.218 236 L C 0.415 176.953 176.870 -0.553 0.000 1.130 236 L CA 0.049 54.666 54.840 -0.373 0.000 0.826 236 L CB -0.453 41.278 42.059 -0.546 0.000 0.941 236 L HN 0.328 nan 8.230 nan 0.000 0.451 237 N N -0.306 118.189 118.700 -0.342 0.000 2.740 237 N HA -0.228 4.563 4.740 0.085 0.000 0.248 237 N C 0.597 175.829 175.510 -0.463 0.000 1.062 237 N CA 0.707 53.582 53.050 -0.292 0.000 0.704 237 N CB -0.616 37.769 38.487 -0.170 0.000 0.968 237 N HN 0.394 nan 8.380 nan 0.000 0.547 238 A N -0.534 121.955 122.820 -0.552 0.000 2.178 238 A HA 0.277 4.647 4.320 0.085 0.000 0.211 238 A C 0.984 178.381 177.584 -0.313 0.000 1.157 238 A CA 0.208 51.914 52.037 -0.551 0.000 0.780 238 A CB 0.236 18.944 19.000 -0.486 0.000 0.828 238 A HN 0.425 nan 8.150 nan 0.000 0.476 239 I N 2.574 122.956 120.570 -0.313 0.000 2.325 239 I HA 0.215 4.435 4.170 0.085 0.000 0.291 239 I C -2.015 173.852 176.117 -0.417 0.000 1.019 239 I CA -2.004 58.992 61.300 -0.507 0.000 1.302 239 I CB 1.232 39.071 38.000 -0.269 0.000 1.401 239 I HN 0.131 nan 8.210 nan 0.000 0.485 240 P HA 0.185 nan 4.420 nan 0.000 0.272 240 P C -0.662 176.528 177.300 -0.182 0.000 1.230 240 P CA -0.426 62.517 63.100 -0.260 0.000 0.788 240 P CB 0.533 32.111 31.700 -0.204 0.000 0.949 241 N N 0.000 118.640 118.700 -0.100 0.000 1.763 241 N HA 0.000 4.791 4.740 0.085 0.000 0.220 241 N CA 0.000 53.012 53.050 -0.063 0.000 0.885 241 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667