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 3krz_1_B DATA FIRST_RESID 3 DATA SEQUENCE ILHMPLKIKD ITIKNRIMMS PMCMYSASTD GMPNDWHIVH YATRAIGGVG DATA SEQUENCE LIMQEATAVE SRGRITDHDL GIWNDEQVKE LKKIVDICKA NGAVMGIQLA DATA SEQUENCE HAGRKCNISY EDVVGPSPIK AGDRYKLPRE LSVEEIKSIV KAFGEAAKRA DATA SEQUENCE NLAGYDVVEI HAAHGYLIHE FLSPLSNKRK DEYGNSIENR ARFLIEVIDE DATA SEQUENCE VRKNWPENKP IFVRVSADDY MEGGINIDMM VEYINMIKDK VDLIDVSSGG DATA SEQUENCE LLNVDINLYP GYQVKYAETI KKRCNIKTSA VGLITTQELA EEILSNERAD DATA SEQUENCE LVALGRELLR NPYWVLHTYT SKEDWPKQYE RAFK 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.115 176.117 -0.003 0.000 1.063 3 I CA 0.000 61.310 61.300 0.018 0.000 1.566 3 I CB 0.000 38.010 38.000 0.017 0.000 1.214 4 L N 1.679 122.857 121.223 -0.075 0.000 2.043 4 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 4 L C 1.768 178.564 176.870 -0.124 0.000 1.075 4 L CA 2.322 57.071 54.840 -0.151 0.000 0.752 4 L CB -0.260 41.614 42.059 -0.309 0.000 0.891 4 L HN 0.393 nan 8.230 nan 0.000 0.432 5 H N -1.832 117.303 119.070 0.109 0.000 2.517 5 H HA 0.198 4.754 4.556 -0.000 0.000 0.282 5 H C -0.015 175.369 175.328 0.094 0.000 1.023 5 H CA -0.723 55.402 56.048 0.128 0.000 1.169 5 H CB 0.240 30.099 29.762 0.162 0.000 1.454 5 H HN 0.156 nan 8.280 nan 0.000 0.556 6 M N 1.930 121.617 119.600 0.145 0.000 2.180 6 M HA 0.228 4.708 4.480 -0.000 0.000 0.358 6 M C -2.378 173.976 176.300 0.090 0.000 1.233 6 M CA -3.218 52.144 55.300 0.103 0.000 1.114 6 M CB 0.784 33.427 32.600 0.071 0.000 1.594 6 M HN -0.049 nan 8.290 nan 0.000 0.467 7 P HA 0.218 nan 4.420 nan 0.000 0.270 7 P C -0.917 176.419 177.300 0.060 0.000 1.223 7 P CA -0.436 62.705 63.100 0.068 0.000 0.785 7 P CB 0.500 32.232 31.700 0.054 0.000 0.923 8 L N 1.787 123.048 121.223 0.063 0.000 2.404 8 L HA 0.447 4.786 4.340 -0.000 0.000 0.272 8 L C -0.407 176.502 176.870 0.065 0.000 0.980 8 L CA -0.603 54.272 54.840 0.059 0.000 0.836 8 L CB 1.226 43.323 42.059 0.063 0.000 1.238 8 L HN 0.139 nan 8.230 nan 0.000 0.408 9 K N 5.868 126.301 120.400 0.054 0.000 2.227 9 K HA 0.613 4.933 4.320 -0.000 0.000 0.280 9 K C -1.271 175.369 176.600 0.066 0.000 1.041 9 K CA -0.366 55.954 56.287 0.055 0.000 0.905 9 K CB 0.618 33.141 32.500 0.039 0.000 1.068 9 K HN 0.709 nan 8.250 nan 0.000 0.470 10 I N 5.707 126.329 120.570 0.087 0.000 2.439 10 I HA 0.186 4.355 4.170 -0.000 0.000 0.285 10 I C 0.176 176.349 176.117 0.093 0.000 1.021 10 I CA -0.796 60.569 61.300 0.108 0.000 1.091 10 I CB 1.717 39.830 38.000 0.188 0.000 1.242 10 I HN 0.861 nan 8.210 nan 0.000 0.439 11 K N 2.959 123.403 120.400 0.072 0.000 1.824 11 K HA -0.271 4.048 4.320 -0.000 0.000 0.120 11 K C 0.024 176.642 176.600 0.030 0.000 1.268 11 K CA 1.942 58.258 56.287 0.048 0.000 0.420 11 K CB -0.521 32.012 32.500 0.056 0.000 0.586 11 K HN 0.664 nan 8.250 nan 0.000 0.907 12 D N 0.424 120.831 120.400 0.012 0.000 2.328 12 D HA 0.185 4.824 4.640 -0.000 0.000 0.221 12 D C -0.339 175.963 176.300 0.003 0.000 1.072 12 D CA 0.361 54.360 54.000 -0.002 0.000 0.850 12 D CB 0.117 40.901 40.800 -0.026 0.000 0.922 12 D HN 0.140 nan 8.370 nan 0.000 0.516 13 I N 0.995 121.579 120.570 0.024 0.000 2.336 13 I HA 0.191 4.361 4.170 -0.000 0.000 0.292 13 I C 0.297 176.441 176.117 0.045 0.000 0.991 13 I CA -0.227 61.092 61.300 0.030 0.000 1.227 13 I CB 1.385 39.411 38.000 0.043 0.000 1.366 13 I HN -0.326 nan 8.210 nan 0.000 0.466 14 T N 7.533 122.108 114.554 0.035 0.000 2.770 14 T HA 0.556 4.906 4.350 -0.000 0.000 0.297 14 T C 0.325 175.054 174.700 0.049 0.000 0.997 14 T CA -0.296 61.829 62.100 0.042 0.000 0.949 14 T CB 0.609 69.494 68.868 0.028 0.000 0.941 14 T HN 0.235 nan 8.240 nan 0.000 0.457 15 I N 4.109 124.719 120.570 0.067 0.000 2.371 15 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 15 I C 1.681 177.841 176.117 0.072 0.000 1.028 15 I CA -0.528 60.817 61.300 0.074 0.000 1.345 15 I CB 1.221 39.281 38.000 0.100 0.000 1.407 15 I HN 0.662 nan 8.210 nan 0.000 0.501 16 K N 4.396 124.839 120.400 0.071 0.000 2.365 16 K HA -0.020 4.299 4.320 -0.000 0.000 0.199 16 K C 0.066 176.734 176.600 0.114 0.000 1.045 16 K CA 0.737 57.070 56.287 0.077 0.000 0.962 16 K CB -0.107 32.432 32.500 0.065 0.000 0.759 16 K HN 0.803 nan 8.250 nan 0.000 0.469 17 N N -1.086 117.688 118.700 0.124 0.000 3.243 17 N HA 0.227 4.966 4.740 -0.000 0.000 0.280 17 N C -0.556 175.018 175.510 0.108 0.000 1.545 17 N CA -1.123 52.016 53.050 0.148 0.000 0.854 17 N CB 0.729 39.352 38.487 0.227 0.000 1.612 17 N HN -0.246 nan 8.380 nan 0.000 0.577 18 R N -0.312 120.243 120.500 0.092 0.000 2.426 18 R HA 0.378 4.717 4.340 -0.000 0.000 0.263 18 R C -0.339 175.991 176.300 0.050 0.000 0.961 18 R CA -0.229 55.908 56.100 0.062 0.000 1.086 18 R CB -0.686 29.639 30.300 0.041 0.000 1.186 18 R HN 0.583 nan 8.270 nan 0.000 0.537 19 I N 1.429 122.037 120.570 0.063 0.000 2.321 19 I HA 0.336 4.505 4.170 -0.000 0.000 0.291 19 I C 0.170 176.301 176.117 0.023 0.000 0.998 19 I CA -0.743 60.568 61.300 0.018 0.000 1.227 19 I CB 1.251 39.268 38.000 0.029 0.000 1.368 19 I HN -0.062 nan 8.210 nan 0.000 0.466 20 M N 7.322 126.924 119.600 0.003 0.000 2.364 20 M HA 0.445 4.925 4.480 -0.000 0.000 0.334 20 M C -0.607 175.693 176.300 0.000 0.000 1.107 20 M CA -0.617 54.702 55.300 0.032 0.000 0.988 20 M CB 2.045 34.689 32.600 0.073 0.000 1.673 20 M HN 0.596 nan 8.290 nan 0.000 0.441 21 M N 4.161 123.776 119.600 0.026 0.000 2.194 21 M HA 0.175 4.654 4.480 -0.000 0.000 0.347 21 M C -0.380 175.957 176.300 0.063 0.000 1.439 21 M CA 0.161 55.481 55.300 0.034 0.000 1.131 21 M CB 0.777 33.420 32.600 0.071 0.000 1.733 21 M HN 0.828 nan 8.290 nan 0.000 0.467 22 S N 6.867 122.596 115.700 0.048 0.000 2.562 22 S HA 0.329 4.799 4.470 -0.000 0.000 0.281 22 S C -2.272 172.390 174.600 0.103 0.000 1.333 22 S CA -1.187 57.050 58.200 0.063 0.000 1.052 22 S CB 0.438 63.670 63.200 0.054 0.000 0.884 22 S HN 0.548 nan 8.310 nan 0.000 0.506 23 P HA 0.139 nan 4.420 nan 0.000 0.267 23 P C -1.067 176.319 177.300 0.142 0.000 1.205 23 P CA 0.286 63.452 63.100 0.110 0.000 0.765 23 P CB 0.191 31.904 31.700 0.021 0.000 0.828 24 M N 2.806 122.516 119.600 0.185 0.000 2.122 24 M HA 0.193 4.672 4.480 -0.000 0.000 0.269 24 M C -0.527 175.820 176.300 0.078 0.000 0.954 24 M CA -0.522 54.867 55.300 0.147 0.000 0.998 24 M CB 1.619 34.318 32.600 0.164 0.000 1.755 24 M HN 0.243 nan 8.290 nan 0.000 0.459 25 C N 3.846 123.118 119.300 -0.046 0.000 2.563 25 C HA 0.054 4.514 4.460 -0.000 0.000 0.411 25 C C 1.728 176.435 174.990 -0.472 0.000 1.386 25 C CA 0.104 58.917 59.018 -0.342 0.000 1.703 25 C CB 0.025 27.333 27.740 -0.719 0.000 2.596 25 C HN 0.832 nan 8.230 nan 0.000 0.605 26 M N 1.844 121.211 119.600 -0.388 0.000 2.337 26 M HA 0.131 4.611 4.480 -0.000 0.000 0.256 26 M C 0.296 176.454 176.300 -0.237 0.000 1.075 26 M CA 0.186 55.307 55.300 -0.299 0.000 1.024 26 M CB -0.496 31.957 32.600 -0.245 0.000 1.429 26 M HN 0.834 nan 8.290 nan 0.000 0.497 27 Y N -0.379 119.919 120.300 -0.003 0.000 3.225 27 Y HA -0.270 4.280 4.550 -0.000 0.000 0.211 27 Y C 1.037 176.892 175.900 -0.074 0.000 1.223 27 Y CA 0.646 58.760 58.100 0.024 0.000 1.284 27 Y CB -3.033 35.431 38.460 0.007 0.000 1.367 27 Y HN 0.168 nan 8.280 nan 0.000 0.566 28 S N -2.103 113.604 115.700 0.011 0.000 2.666 28 S HA 0.599 5.069 4.470 -0.000 0.000 0.239 28 S C 1.115 175.806 174.600 0.152 0.000 1.031 28 S CA 0.026 58.138 58.200 -0.145 0.000 1.015 28 S CB 0.417 63.255 63.200 -0.604 0.000 0.981 28 S HN 0.598 nan 8.310 nan 0.000 0.547 29 A N 2.275 125.282 122.820 0.311 0.000 2.287 29 A HA 0.691 5.011 4.320 -0.000 0.000 0.273 29 A C 0.763 178.501 177.584 0.257 0.000 1.091 29 A CA -0.365 51.841 52.037 0.282 0.000 0.817 29 A CB 0.168 19.262 19.000 0.156 0.000 1.069 29 A HN 0.439 nan 8.150 nan 0.000 0.492 30 S N -0.503 115.315 115.700 0.196 0.000 2.596 30 S HA 0.191 4.661 4.470 -0.000 0.000 0.260 30 S C 1.205 175.940 174.600 0.225 0.000 1.336 30 S CA 0.352 58.672 58.200 0.200 0.000 0.993 30 S CB 0.271 63.545 63.200 0.123 0.000 0.923 30 S HN 1.384 nan 8.310 nan 0.000 0.567 31 T N -2.228 112.449 114.554 0.205 0.000 3.051 31 T HA -0.020 4.330 4.350 -0.000 0.000 0.269 31 T C 0.469 175.298 174.700 0.215 0.000 1.127 31 T CA 1.020 63.223 62.100 0.172 0.000 1.107 31 T CB -0.508 68.441 68.868 0.134 0.000 0.898 31 T HN 0.605 nan 8.240 nan 0.000 0.517 32 D N 1.102 121.611 120.400 0.181 0.000 2.328 32 D HA 0.267 4.907 4.640 -0.000 0.000 0.221 32 D C 1.639 177.968 176.300 0.048 0.000 1.072 32 D CA 0.616 54.723 54.000 0.178 0.000 0.850 32 D CB -0.127 40.726 40.800 0.088 0.000 0.922 32 D HN 0.593 nan 8.370 nan 0.000 0.516 33 G N 0.964 109.822 108.800 0.098 0.000 2.148 33 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.254 33 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.254 33 G C 0.360 175.177 174.900 -0.139 0.000 0.981 33 G CA -0.063 45.015 45.100 -0.036 0.000 0.670 33 G HN 0.137 nan 8.290 nan 0.000 0.528 34 M N 1.481 121.037 119.600 -0.073 0.000 2.180 34 M HA 0.320 4.800 4.480 -0.000 0.000 0.358 34 M C -1.615 174.648 176.300 -0.062 0.000 1.233 34 M CA -2.326 52.925 55.300 -0.081 0.000 1.114 34 M CB 0.607 33.184 32.600 -0.038 0.000 1.594 34 M HN 0.074 nan 8.290 nan 0.000 0.467 35 P HA 0.262 nan 4.420 nan 0.000 0.275 35 P C -1.202 176.171 177.300 0.121 0.000 1.266 35 P CA -0.247 62.739 63.100 -0.191 0.000 0.793 35 P CB 0.722 32.294 31.700 -0.214 0.000 1.074 36 N N -1.567 117.377 118.700 0.407 0.000 3.387 36 N HA 0.197 4.937 4.740 -0.000 0.000 0.322 36 N C 0.183 175.881 175.510 0.313 0.000 1.588 36 N CA -0.586 52.641 53.050 0.296 0.000 0.778 36 N CB -0.559 38.078 38.487 0.250 0.000 1.883 36 N HN 0.012 nan 8.380 nan 0.000 0.628 37 D N -1.150 119.376 120.400 0.211 0.000 2.218 37 D HA -0.083 4.556 4.640 -0.000 0.000 0.204 37 D C 0.992 177.373 176.300 0.135 0.000 0.976 37 D CA 0.754 54.843 54.000 0.149 0.000 0.853 37 D CB -0.254 40.607 40.800 0.101 0.000 0.939 37 D HN 0.527 nan 8.370 nan 0.000 0.481 38 W N 1.016 122.333 121.300 0.029 0.000 2.335 38 W HA -0.231 4.428 4.660 -0.001 0.000 0.311 38 W C 2.228 178.698 176.519 -0.081 0.000 1.213 38 W CA 1.879 59.179 57.345 -0.075 0.000 1.274 38 W CB -0.386 28.960 29.460 -0.190 0.000 1.148 38 W HN 0.158 nan 8.180 nan 0.000 0.498 39 H N -0.730 118.545 119.070 0.341 0.000 2.353 39 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 39 H C 2.171 177.609 175.328 0.183 0.000 1.090 39 H CA 2.368 58.588 56.048 0.286 0.000 1.327 39 H CB -0.586 29.408 29.762 0.385 0.000 1.383 39 H HN 0.157 nan 8.280 nan 0.000 0.508 40 I N -0.268 120.452 120.570 0.250 0.000 2.179 40 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 40 I C 2.053 178.198 176.117 0.048 0.000 1.088 40 I CA 0.933 62.330 61.300 0.163 0.000 1.357 40 I CB -0.225 37.841 38.000 0.110 0.000 1.051 40 I HN 0.116 nan 8.210 nan 0.000 0.409 41 V N 0.445 120.315 119.914 -0.074 0.000 2.307 41 V HA -0.330 3.790 4.120 -0.000 0.000 0.245 41 V C 2.501 178.449 176.094 -0.243 0.000 1.045 41 V CA 2.359 64.563 62.300 -0.160 0.000 1.024 41 V CB -0.943 30.740 31.823 -0.234 0.000 0.651 41 V HN 0.495 nan 8.190 nan 0.000 0.449 42 H N -0.435 118.291 119.070 -0.574 0.000 2.289 42 H HA -0.257 4.298 4.556 -0.000 0.000 0.294 42 H C 2.087 177.183 175.328 -0.386 0.000 1.095 42 H CA 2.656 58.302 56.048 -0.671 0.000 1.256 42 H CB -0.374 28.751 29.762 -1.061 0.000 1.359 42 H HN 0.484 nan 8.280 nan 0.000 0.487 43 Y N -0.273 119.924 120.300 -0.172 0.000 2.243 43 Y HA 0.082 4.632 4.550 -0.000 0.000 0.293 43 Y C 2.833 178.668 175.900 -0.107 0.000 1.124 43 Y CA 0.893 58.900 58.100 -0.154 0.000 1.159 43 Y CB -0.853 37.616 38.460 0.016 0.000 1.008 43 Y HN 0.404 nan 8.280 nan 0.000 0.527 44 A N -0.349 122.512 122.820 0.069 0.000 1.940 44 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 44 A C 2.280 179.878 177.584 0.022 0.000 1.176 44 A CA 2.364 54.422 52.037 0.035 0.000 0.631 44 A CB -1.276 17.738 19.000 0.024 0.000 0.814 44 A HN 0.425 nan 8.150 nan 0.000 0.446 45 T N -0.509 114.040 114.554 -0.008 0.000 2.720 45 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 45 T C 2.044 176.814 174.700 0.115 0.000 1.037 45 T CA 1.892 64.034 62.100 0.070 0.000 1.144 45 T CB -0.204 68.655 68.868 -0.016 0.000 0.864 45 T HN 0.482 nan 8.240 nan 0.000 0.444 46 R N 0.891 121.398 120.500 0.013 0.000 2.193 46 R HA 0.309 4.649 4.340 -0.000 0.000 0.213 46 R C 2.496 178.814 176.300 0.030 0.000 1.055 46 R CA 0.840 56.959 56.100 0.033 0.000 0.995 46 R CB -0.539 29.749 30.300 -0.020 0.000 0.893 46 R HN 0.374 nan 8.270 nan 0.000 0.459 47 A N 1.029 123.864 122.820 0.024 0.000 1.873 47 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 47 A C 1.891 179.456 177.584 -0.031 0.000 1.186 47 A CA 1.068 53.108 52.037 0.006 0.000 0.616 47 A CB -0.371 18.635 19.000 0.009 0.000 0.823 47 A HN 0.090 nan 8.150 nan 0.000 0.442 48 I N 0.325 120.873 120.570 -0.036 0.000 2.264 48 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 48 I C 2.526 178.479 176.117 -0.274 0.000 1.111 48 I CA 1.672 62.901 61.300 -0.117 0.000 1.382 48 I CB -1.840 36.135 38.000 -0.040 0.000 1.060 48 I HN 0.378 nan 8.210 nan 0.000 0.418 49 G N -0.186 108.494 108.800 -0.201 0.000 2.708 49 G HA2 0.085 4.045 3.960 -0.000 0.000 0.210 49 G HA3 0.085 4.045 3.960 -0.000 0.000 0.210 49 G C 1.379 176.167 174.900 -0.186 0.000 1.141 49 G CA 0.735 45.686 45.100 -0.249 0.000 0.788 49 G HN 0.637 nan 8.290 nan 0.000 0.531 50 G N -1.472 107.264 108.800 -0.106 0.000 2.157 50 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.239 50 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.239 50 G C 0.332 175.252 174.900 0.033 0.000 0.982 50 G CA -0.004 45.084 45.100 -0.021 0.000 0.650 50 G HN 0.692 nan 8.290 nan 0.000 0.527 51 V N 0.960 120.891 119.914 0.028 0.000 2.617 51 V HA 0.378 4.497 4.120 -0.000 0.000 0.304 51 V C 2.037 178.165 176.094 0.057 0.000 1.040 51 V CA 1.377 63.706 62.300 0.048 0.000 1.149 51 V CB 1.024 32.869 31.823 0.037 0.000 0.914 51 V HN 0.579 nan 8.190 nan 0.000 0.487 52 G N 4.449 113.292 108.800 0.072 0.000 2.394 52 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.214 52 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.214 52 G C 0.250 175.188 174.900 0.064 0.000 1.176 52 G CA 0.479 45.625 45.100 0.076 0.000 0.786 52 G HN 0.493 nan 8.290 nan 0.000 0.533 53 L N 0.559 121.821 121.223 0.065 0.000 2.404 53 L HA 0.582 4.922 4.340 -0.000 0.000 0.272 53 L C -1.099 175.804 176.870 0.054 0.000 0.980 53 L CA -1.144 53.734 54.840 0.062 0.000 0.836 53 L CB 1.683 43.800 42.059 0.097 0.000 1.238 53 L HN 0.029 nan 8.230 nan 0.000 0.408 54 I N 5.549 126.144 120.570 0.042 0.000 2.304 54 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 54 I C -0.171 175.958 176.117 0.020 0.000 1.018 54 I CA -0.384 60.947 61.300 0.051 0.000 1.260 54 I CB 1.476 39.513 38.000 0.061 0.000 1.390 54 I HN 0.649 nan 8.210 nan 0.000 0.475 55 M N 7.327 126.949 119.600 0.038 0.000 2.063 55 M HA 0.218 4.697 4.480 -0.000 0.000 0.348 55 M C -0.057 176.241 176.300 -0.002 0.000 1.180 55 M CA -0.052 55.245 55.300 -0.004 0.000 1.059 55 M CB 0.657 33.265 32.600 0.014 0.000 1.544 55 M HN 0.492 nan 8.290 nan 0.000 0.447 56 Q N 3.827 123.551 119.800 -0.127 0.000 2.349 56 Q HA 0.025 4.364 4.340 -0.000 0.000 0.287 56 Q C -0.209 175.790 176.000 -0.002 0.000 1.044 56 Q CA 0.118 55.808 55.803 -0.188 0.000 0.918 56 Q CB 0.614 29.192 28.738 -0.267 0.000 1.242 56 Q HN 0.757 nan 8.270 nan 0.000 0.405 57 E N 1.810 122.113 120.200 0.171 0.000 2.485 57 E HA 0.020 4.370 4.350 -0.000 0.000 0.266 57 E C -0.608 176.012 176.600 0.032 0.000 1.090 57 E CA 0.109 56.589 56.400 0.133 0.000 0.987 57 E CB 0.225 30.036 29.700 0.185 0.000 0.974 57 E HN 0.656 nan 8.360 nan 0.000 0.455 58 A N 2.683 125.522 122.820 0.032 0.000 2.563 58 A HA 0.047 4.366 4.320 -0.000 0.000 0.256 58 A C -0.145 177.430 177.584 -0.015 0.000 1.056 58 A CA 0.505 52.559 52.037 0.028 0.000 0.775 58 A CB -0.410 18.635 19.000 0.076 0.000 0.973 58 A HN 0.524 nan 8.150 nan 0.000 0.516 59 T N 2.878 117.404 114.554 -0.046 0.000 2.791 59 T HA 0.550 4.900 4.350 -0.000 0.000 0.288 59 T C 0.319 174.986 174.700 -0.056 0.000 0.999 59 T CA 0.339 62.403 62.100 -0.060 0.000 0.952 59 T CB 1.340 70.136 68.868 -0.120 0.000 0.938 59 T HN 1.074 nan 8.240 nan 0.000 0.444 60 A N 2.641 125.464 122.820 0.005 0.000 2.450 60 A HA 0.385 4.704 4.320 -0.000 0.000 0.255 60 A C 1.591 179.191 177.584 0.026 0.000 1.096 60 A CA -0.516 51.513 52.037 -0.014 0.000 0.778 60 A CB 0.025 19.033 19.000 0.013 0.000 1.031 60 A HN 1.005 nan 8.150 nan 0.000 0.494 61 V N -0.300 119.516 119.914 -0.163 0.000 3.306 61 V HA 0.195 4.315 4.120 -0.000 0.000 0.264 61 V C 0.398 176.470 176.094 -0.036 0.000 1.149 61 V CA 1.091 63.283 62.300 -0.179 0.000 1.143 61 V CB -1.071 30.400 31.823 -0.588 0.000 0.767 61 V HN 0.763 nan 8.190 nan 0.000 0.476 62 E N 0.061 120.185 120.200 -0.126 0.000 2.383 62 E HA 0.362 4.712 4.350 -0.000 0.000 0.275 62 E C 0.537 176.742 176.600 -0.658 0.000 0.918 62 E CA 0.276 56.502 56.400 -0.290 0.000 0.764 62 E CB 2.183 31.757 29.700 -0.210 0.000 1.252 62 E HN 0.216 nan 8.360 nan 0.000 0.449 63 S N 1.752 116.714 115.700 -1.229 0.000 2.399 63 S HA -0.223 4.247 4.470 -0.000 0.000 0.231 63 S C 1.689 175.896 174.600 -0.655 0.000 1.022 63 S CA 1.229 58.607 58.200 -1.370 0.000 0.983 63 S CB -0.291 62.070 63.200 -1.398 0.000 0.803 63 S HN 0.636 nan 8.310 nan 0.000 0.480 64 R N 1.096 121.305 120.500 -0.486 0.000 2.307 64 R HA 0.205 4.545 4.340 -0.000 0.000 0.199 64 R C 1.854 177.908 176.300 -0.409 0.000 1.000 64 R CA 0.887 56.792 56.100 -0.325 0.000 1.023 64 R CB -0.739 29.456 30.300 -0.176 0.000 0.908 64 R HN 0.429 nan 8.270 nan 0.000 0.473 65 G N 1.060 109.452 108.800 -0.681 0.000 3.042 65 G HA2 0.051 4.011 3.960 -0.000 0.000 0.212 65 G HA3 0.051 4.011 3.960 -0.000 0.000 0.212 65 G C 0.083 174.704 174.900 -0.465 0.000 1.166 65 G CA -0.602 43.893 45.100 -1.007 0.000 0.767 65 G HN 0.146 nan 8.290 nan 0.000 0.546 66 R N -0.286 120.021 120.500 -0.321 0.000 2.594 66 R HA 0.322 4.662 4.340 -0.000 0.000 0.272 66 R C 1.095 177.314 176.300 -0.134 0.000 1.074 66 R CA -0.344 55.653 56.100 -0.172 0.000 1.105 66 R CB 1.058 31.295 30.300 -0.106 0.000 1.008 66 R HN 0.097 nan 8.270 nan 0.000 0.472 67 I N 0.181 120.704 120.570 -0.078 0.000 2.277 67 I HA -0.130 4.040 4.170 -0.000 0.000 0.243 67 I C 1.317 177.464 176.117 0.050 0.000 1.094 67 I CA 1.089 62.399 61.300 0.016 0.000 1.393 67 I CB -0.169 37.874 38.000 0.072 0.000 1.078 67 I HN 0.693 nan 8.210 nan 0.000 0.417 68 T N -2.382 112.214 114.554 0.070 0.000 2.887 68 T HA 0.232 4.582 4.350 -0.000 0.000 0.292 68 T C -0.152 174.533 174.700 -0.026 0.000 1.087 68 T CA -0.700 61.417 62.100 0.029 0.000 1.009 68 T CB 1.928 70.877 68.868 0.136 0.000 1.203 68 T HN 0.187 nan 8.240 nan 0.000 0.518 69 D N -0.658 119.655 120.400 -0.145 0.000 2.323 69 D HA 0.035 4.675 4.640 -0.000 0.000 0.239 69 D C 0.509 176.652 176.300 -0.262 0.000 1.129 69 D CA 0.008 53.909 54.000 -0.165 0.000 0.865 69 D CB -0.436 40.295 40.800 -0.115 0.000 0.913 69 D HN 0.648 nan 8.370 nan 0.000 0.517 70 H N -0.166 118.988 119.070 0.139 0.000 2.512 70 H HA 0.265 4.821 4.556 -0.000 0.000 0.276 70 H C -0.499 174.915 175.328 0.144 0.000 1.126 70 H CA -0.524 55.610 56.048 0.144 0.000 1.060 70 H CB 0.154 30.000 29.762 0.139 0.000 1.646 70 H HN 0.111 nan 8.280 nan 0.000 0.571 71 D N 0.731 121.248 120.400 0.194 0.000 2.313 71 D HA 0.173 4.813 4.640 -0.000 0.000 0.247 71 D C 0.719 177.085 176.300 0.109 0.000 1.094 71 D CA -0.394 53.680 54.000 0.123 0.000 0.925 71 D CB 1.635 42.485 40.800 0.083 0.000 1.188 71 D HN 0.065 nan 8.370 nan 0.000 0.430 72 L N 0.691 121.940 121.223 0.044 0.000 2.461 72 L HA 0.422 4.762 4.340 -0.000 0.000 0.272 72 L C 1.131 178.005 176.870 0.006 0.000 1.197 72 L CA -0.008 54.815 54.840 -0.028 0.000 0.836 72 L CB 0.468 42.483 42.059 -0.073 0.000 1.105 72 L HN 0.336 nan 8.230 nan 0.000 0.477 73 G N 1.927 110.658 108.800 -0.114 0.000 2.519 73 G HA2 0.633 4.593 3.960 -0.000 0.000 0.307 73 G HA3 0.633 4.593 3.960 -0.000 0.000 0.307 73 G C -0.723 173.999 174.900 -0.296 0.000 1.266 73 G CA -0.320 44.679 45.100 -0.168 0.000 0.970 73 G HN 0.643 nan 8.290 nan 0.000 0.481 74 I N 1.226 121.700 120.570 -0.160 0.000 3.171 74 I HA 0.253 4.422 4.170 -0.000 0.000 0.329 74 I C 0.511 176.584 176.117 -0.073 0.000 1.522 74 I CA -0.814 60.384 61.300 -0.169 0.000 0.948 74 I CB 0.078 38.006 38.000 -0.119 0.000 1.527 74 I HN 0.725 nan 8.210 nan 0.000 0.547 75 W N 1.450 122.705 121.300 -0.074 0.000 3.290 75 W HA 0.358 5.018 4.660 -0.001 0.000 0.287 75 W C 0.072 176.568 176.519 -0.037 0.000 1.288 75 W CA -0.268 57.036 57.345 -0.068 0.000 1.725 75 W CB -0.666 28.749 29.460 -0.075 0.000 1.103 75 W HN 0.277 nan 8.180 nan 0.000 0.670 76 N N -0.725 117.828 118.700 -0.245 0.000 2.455 76 N HA 0.165 4.905 4.740 -0.000 0.000 0.278 76 N C 0.036 175.471 175.510 -0.126 0.000 1.291 76 N CA -0.499 52.477 53.050 -0.123 0.000 0.780 76 N CB 0.887 39.301 38.487 -0.122 0.000 1.520 76 N HN -0.229 nan 8.380 nan 0.000 0.486 77 D N -0.062 120.304 120.400 -0.058 0.000 2.264 77 D HA -0.082 4.557 4.640 -0.000 0.000 0.208 77 D C 0.593 176.855 176.300 -0.064 0.000 0.966 77 D CA 1.147 55.120 54.000 -0.045 0.000 0.864 77 D CB 0.045 40.836 40.800 -0.015 0.000 0.933 77 D HN 0.646 nan 8.370 nan 0.000 0.499 78 E N 0.555 120.703 120.200 -0.086 0.000 2.204 78 E HA -0.098 4.251 4.350 -0.000 0.000 0.194 78 E C 1.904 178.436 176.600 -0.114 0.000 0.989 78 E CA 0.539 56.888 56.400 -0.085 0.000 0.824 78 E CB -0.142 29.512 29.700 -0.077 0.000 0.756 78 E HN 0.368 nan 8.360 nan 0.000 0.477 79 Q N -0.218 119.476 119.800 -0.177 0.000 2.297 79 Q HA -0.053 4.287 4.340 -0.000 0.000 0.204 79 Q C 1.992 177.927 176.000 -0.108 0.000 0.962 79 Q CA 0.659 56.348 55.803 -0.191 0.000 0.879 79 Q CB 0.146 28.688 28.738 -0.326 0.000 0.947 79 Q HN 0.151 nan 8.270 nan 0.000 0.462 80 V N 0.691 120.559 119.914 -0.076 0.000 2.255 80 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 80 V C 2.267 178.345 176.094 -0.027 0.000 1.051 80 V CA 2.158 64.442 62.300 -0.028 0.000 1.018 80 V CB -0.654 31.161 31.823 -0.013 0.000 0.641 80 V HN 0.245 nan 8.190 nan 0.000 0.445 81 K N -0.770 119.609 120.400 -0.035 0.000 2.152 81 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 81 K C 2.094 178.676 176.600 -0.030 0.000 1.048 81 K CA 1.692 57.960 56.287 -0.030 0.000 0.933 81 K CB -0.402 32.083 32.500 -0.027 0.000 0.721 81 K HN 0.705 nan 8.250 nan 0.000 0.447 82 E N 0.380 120.559 120.200 -0.035 0.000 2.076 82 E HA 0.046 4.396 4.350 -0.000 0.000 0.190 82 E C 2.244 178.831 176.600 -0.022 0.000 0.979 82 E CA 1.173 57.557 56.400 -0.026 0.000 0.807 82 E CB -0.314 29.365 29.700 -0.034 0.000 0.761 82 E HN 0.427 nan 8.360 nan 0.000 0.454 83 L N 1.026 122.235 121.223 -0.023 0.000 2.131 83 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 83 L C 2.616 179.451 176.870 -0.058 0.000 1.092 83 L CA 1.056 55.899 54.840 0.005 0.000 0.759 83 L CB -0.353 41.760 42.059 0.090 0.000 0.903 83 L HN 0.078 nan 8.230 nan 0.000 0.435 84 K N 0.688 121.045 120.400 -0.073 0.000 2.211 84 K HA -0.209 4.111 4.320 -0.000 0.000 0.204 84 K C 2.024 178.560 176.600 -0.106 0.000 1.047 84 K CA 1.294 57.507 56.287 -0.123 0.000 0.935 84 K CB 0.109 32.560 32.500 -0.081 0.000 0.728 84 K HN 0.251 nan 8.250 nan 0.000 0.452 85 K N 0.327 120.693 120.400 -0.056 0.000 2.097 85 K HA -0.111 4.208 4.320 -0.000 0.000 0.206 85 K C 2.036 178.621 176.600 -0.025 0.000 1.049 85 K CA 1.529 57.798 56.287 -0.029 0.000 0.933 85 K CB -0.106 32.395 32.500 0.003 0.000 0.717 85 K HN 0.187 nan 8.250 nan 0.000 0.442 86 I N 0.553 121.111 120.570 -0.022 0.000 2.163 86 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 86 I C 2.227 178.284 176.117 -0.099 0.000 1.081 86 I CA 1.021 62.318 61.300 -0.005 0.000 1.353 86 I CB -0.392 37.625 38.000 0.027 0.000 1.054 86 I HN -0.081 nan 8.210 nan 0.000 0.407 87 V N 0.999 120.775 119.914 -0.231 0.000 2.287 87 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 87 V C 2.129 178.115 176.094 -0.181 0.000 1.053 87 V CA 2.138 64.243 62.300 -0.326 0.000 1.027 87 V CB -0.728 30.759 31.823 -0.560 0.000 0.646 87 V HN 0.405 nan 8.190 nan 0.000 0.447 88 D N -0.420 119.897 120.400 -0.138 0.000 2.117 88 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 88 D C 2.003 178.266 176.300 -0.062 0.000 0.987 88 D CA 1.426 55.372 54.000 -0.091 0.000 0.829 88 D CB -0.199 40.558 40.800 -0.072 0.000 0.961 88 D HN 0.459 nan 8.370 nan 0.000 0.460 89 I N 0.103 120.647 120.570 -0.044 0.000 2.353 89 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 89 I C 1.887 177.992 176.117 -0.021 0.000 1.119 89 I CA 0.777 62.064 61.300 -0.022 0.000 1.417 89 I CB 0.203 38.203 38.000 -0.000 0.000 1.078 89 I HN 0.010 nan 8.210 nan 0.000 0.421 90 C N 0.757 120.042 119.300 -0.024 0.000 2.446 90 C HA -0.118 4.341 4.460 -0.000 0.000 0.277 90 C C 2.607 177.579 174.990 -0.031 0.000 1.275 90 C CA 0.776 59.784 59.018 -0.017 0.000 1.727 90 C CB -0.973 26.757 27.740 -0.017 0.000 2.010 90 C HN 0.434 nan 8.230 nan 0.000 0.486 91 K N 1.226 121.596 120.400 -0.050 0.000 2.097 91 K HA -0.071 4.248 4.320 -0.000 0.000 0.205 91 K C 2.236 178.812 176.600 -0.041 0.000 1.050 91 K CA 1.466 57.724 56.287 -0.048 0.000 0.938 91 K CB -0.309 32.153 32.500 -0.064 0.000 0.718 91 K HN 0.460 nan 8.250 nan 0.000 0.442 92 A N 1.649 124.444 122.820 -0.042 0.000 1.972 92 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 92 A C 1.355 178.916 177.584 -0.040 0.000 1.169 92 A CA 1.673 53.687 52.037 -0.039 0.000 0.635 92 A CB -0.475 18.503 19.000 -0.037 0.000 0.810 92 A HN 0.360 nan 8.150 nan 0.000 0.446 93 N N -1.445 117.233 118.700 -0.037 0.000 2.268 93 N HA 0.360 5.099 4.740 -0.000 0.000 0.204 93 N C 0.749 176.235 175.510 -0.040 0.000 1.124 93 N CA 0.581 53.606 53.050 -0.042 0.000 0.838 93 N CB 0.509 38.974 38.487 -0.037 0.000 0.994 93 N HN 0.576 nan 8.380 nan 0.000 0.489 94 G N -0.535 108.245 108.800 -0.032 0.000 2.159 94 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.227 94 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.227 94 G C 0.072 174.967 174.900 -0.008 0.000 0.986 94 G CA -0.048 45.037 45.100 -0.025 0.000 0.651 94 G HN 0.489 nan 8.290 nan 0.000 0.523 95 A N -0.386 122.430 122.820 -0.006 0.000 2.282 95 A HA 0.843 5.163 4.320 -0.000 0.000 0.319 95 A C 0.412 177.997 177.584 0.002 0.000 1.121 95 A CA -0.164 51.877 52.037 0.007 0.000 0.836 95 A CB 1.526 20.534 19.000 0.013 0.000 1.146 95 A HN 1.098 nan 8.150 nan 0.000 0.494 96 V N 1.955 121.878 119.914 0.015 0.000 2.530 96 V HA 0.293 4.413 4.120 -0.000 0.000 0.282 96 V C 0.137 176.238 176.094 0.013 0.000 1.048 96 V CA 0.038 62.346 62.300 0.014 0.000 0.997 96 V CB 0.980 32.820 31.823 0.028 0.000 0.987 96 V HN 0.894 nan 8.190 nan 0.000 0.477 97 M N 4.780 124.387 119.600 0.012 0.000 2.180 97 M HA 0.685 5.164 4.480 -0.000 0.000 0.350 97 M C 0.114 176.492 176.300 0.130 0.000 1.125 97 M CA 0.146 55.469 55.300 0.039 0.000 1.031 97 M CB 1.161 33.739 32.600 -0.035 0.000 1.623 97 M HN 0.715 nan 8.290 nan 0.000 0.451 98 G N 4.522 113.371 108.800 0.081 0.000 2.454 98 G HA2 0.742 4.702 3.960 -0.000 0.000 0.329 98 G HA3 0.742 4.702 3.960 -0.000 0.000 0.329 98 G C -1.753 173.089 174.900 -0.096 0.000 1.177 98 G CA -0.686 44.404 45.100 -0.017 0.000 0.951 98 G HN 0.861 nan 8.290 nan 0.000 0.485 99 I N -0.071 120.282 120.570 -0.362 0.000 2.498 99 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 99 I C -0.415 175.475 176.117 -0.378 0.000 1.032 99 I CA -0.830 60.135 61.300 -0.558 0.000 1.073 99 I CB 2.159 39.448 38.000 -1.186 0.000 1.251 99 I HN 0.475 nan 8.210 nan 0.000 0.426 100 Q N 7.857 127.505 119.800 -0.254 0.000 2.361 100 Q HA 0.395 4.735 4.340 -0.000 0.000 0.250 100 Q C -1.485 174.438 176.000 -0.128 0.000 1.023 100 Q CA -0.595 55.109 55.803 -0.166 0.000 0.915 100 Q CB 0.834 29.497 28.738 -0.124 0.000 1.238 100 Q HN 0.656 nan 8.270 nan 0.000 0.451 101 L N 3.240 124.402 121.223 -0.102 0.000 2.319 101 L HA 0.574 4.914 4.340 -0.000 0.000 0.280 101 L C -0.070 176.875 176.870 0.124 0.000 1.099 101 L CA -0.421 54.393 54.840 -0.043 0.000 0.828 101 L CB 0.953 43.003 42.059 -0.015 0.000 1.150 101 L HN 0.658 nan 8.230 nan 0.000 0.442 102 A N 3.037 125.876 122.820 0.031 0.000 2.515 102 A HA 0.729 5.048 4.320 -0.000 0.000 0.296 102 A C -1.405 176.197 177.584 0.030 0.000 1.094 102 A CA -0.465 51.641 52.037 0.115 0.000 0.718 102 A CB 1.751 20.787 19.000 0.060 0.000 1.307 102 A HN 0.745 nan 8.150 nan 0.000 0.408 103 H N 1.007 120.108 119.070 0.051 0.000 3.149 103 H HA 0.519 5.075 4.556 -0.000 0.000 0.334 103 H C 0.402 175.751 175.328 0.035 0.000 1.000 103 H CA 0.148 56.214 56.048 0.029 0.000 1.415 103 H CB 1.797 31.662 29.762 0.171 0.000 1.819 103 H HN 0.772 nan 8.280 nan 0.000 0.486 104 A N 3.732 126.548 122.820 -0.007 0.000 2.121 104 A HA 0.167 4.487 4.320 -0.000 0.000 0.218 104 A C 1.746 179.532 177.584 0.337 0.000 1.154 104 A CA 1.315 53.396 52.037 0.072 0.000 0.679 104 A CB -0.597 18.361 19.000 -0.070 0.000 0.795 104 A HN 1.157 nan 8.150 nan 0.000 0.458 105 G N 0.641 109.715 108.800 0.457 0.000 2.634 105 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.309 105 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.309 105 G C 1.069 176.053 174.900 0.141 0.000 1.265 105 G CA 1.360 46.635 45.100 0.292 0.000 0.998 105 G HN 1.157 nan 8.290 nan 0.000 0.551 106 R N 0.771 121.293 120.500 0.037 0.000 2.316 106 R HA 0.160 4.499 4.340 -0.000 0.000 0.202 106 R C 1.833 178.073 176.300 -0.100 0.000 1.029 106 R CA 1.645 57.719 56.100 -0.043 0.000 1.018 106 R CB -0.154 30.073 30.300 -0.121 0.000 0.888 106 R HN 0.461 nan 8.270 nan 0.000 0.471 107 K N 0.767 121.148 120.400 -0.031 0.000 2.417 107 K HA 0.074 4.393 4.320 -0.000 0.000 0.196 107 K C -0.018 176.759 176.600 0.295 0.000 1.023 107 K CA -0.253 56.024 56.287 -0.017 0.000 1.122 107 K CB 0.251 32.776 32.500 0.042 0.000 0.850 107 K HN 0.171 nan 8.250 nan 0.000 0.521 108 C N 2.183 121.596 119.300 0.189 0.000 2.592 108 C HA 0.054 4.514 4.460 -0.000 0.000 0.408 108 C C 1.059 176.146 174.990 0.162 0.000 1.436 108 C CA -0.007 59.077 59.018 0.110 0.000 1.595 108 C CB -0.946 26.796 27.740 0.005 0.000 2.487 108 C HN 0.382 nan 8.230 nan 0.000 0.610 109 N N 4.340 123.097 118.700 0.096 0.000 2.376 109 N HA 0.327 5.066 4.740 -0.000 0.000 0.249 109 N C -0.470 174.966 175.510 -0.123 0.000 1.140 109 N CA -0.084 52.962 53.050 -0.007 0.000 0.870 109 N CB -0.143 38.328 38.487 -0.027 0.000 1.124 109 N HN 0.763 nan 8.380 nan 0.000 0.505 110 I N 0.943 121.400 120.570 -0.188 0.000 2.307 110 I HA 0.094 4.264 4.170 -0.000 0.000 0.289 110 I C 1.429 177.306 176.117 -0.400 0.000 1.021 110 I CA -0.385 60.680 61.300 -0.392 0.000 1.224 110 I CB 1.392 39.053 38.000 -0.565 0.000 1.376 110 I HN 0.076 nan 8.210 nan 0.000 0.470 111 S N 5.174 120.698 115.700 -0.294 0.000 2.419 111 S HA -0.243 4.227 4.470 -0.000 0.000 0.233 111 S C 1.539 176.087 174.600 -0.087 0.000 1.016 111 S CA 0.993 59.116 58.200 -0.129 0.000 0.974 111 S CB -0.483 62.699 63.200 -0.030 0.000 0.786 111 S HN 0.779 nan 8.310 nan 0.000 0.492 112 Y N 0.187 120.464 120.300 -0.038 0.000 2.466 112 Y HA 0.542 5.091 4.550 -0.000 0.000 0.272 112 Y C 0.658 176.532 175.900 -0.043 0.000 1.169 112 Y CA -0.969 57.109 58.100 -0.037 0.000 1.285 112 Y CB -0.317 38.121 38.460 -0.037 0.000 1.078 112 Y HN 0.019 nan 8.280 nan 0.000 0.523 113 E N 1.661 121.697 120.200 -0.273 0.000 2.345 113 E HA -0.009 4.340 4.350 -0.000 0.000 0.259 113 E C -0.771 175.779 176.600 -0.083 0.000 1.117 113 E CA -0.197 56.098 56.400 -0.175 0.000 0.913 113 E CB 0.800 30.330 29.700 -0.284 0.000 1.057 113 E HN 0.234 nan 8.360 nan 0.000 0.432 114 D N 1.299 121.658 120.400 -0.068 0.000 2.608 114 D HA 0.081 4.721 4.640 -0.000 0.000 0.224 114 D C -0.803 175.477 176.300 -0.033 0.000 1.123 114 D CA -0.213 53.764 54.000 -0.040 0.000 1.030 114 D CB -0.337 40.441 40.800 -0.037 0.000 1.093 114 D HN -0.044 nan 8.370 nan 0.000 0.497 115 V N 3.268 123.165 119.914 -0.028 0.000 2.529 115 V HA 0.181 4.301 4.120 -0.000 0.000 0.292 115 V C 0.736 176.833 176.094 0.005 0.000 1.028 115 V CA -0.220 62.077 62.300 -0.005 0.000 1.074 115 V CB 0.753 32.578 31.823 0.003 0.000 0.958 115 V HN 0.357 nan 8.190 nan 0.000 0.481 116 V N 2.507 122.440 119.914 0.031 0.000 3.001 116 V HA 1.145 5.265 4.120 -0.000 0.000 0.314 116 V C 0.053 176.137 176.094 -0.017 0.000 1.099 116 V CA -0.050 62.252 62.300 0.003 0.000 0.989 116 V CB 1.808 33.634 31.823 0.006 0.000 1.040 116 V HN 1.052 nan 8.190 nan 0.000 0.434 117 G N 0.922 109.672 108.800 -0.083 0.000 2.600 117 G HA2 0.675 4.635 3.960 -0.000 0.000 0.293 117 G HA3 0.675 4.635 3.960 -0.000 0.000 0.293 117 G C -2.678 172.045 174.900 -0.296 0.000 1.408 117 G CA -0.332 44.675 45.100 -0.155 0.000 0.782 117 G HN 0.525 nan 8.290 nan 0.000 0.482 118 P HA 0.095 nan 4.420 nan 0.000 0.220 118 P C 0.522 177.565 177.300 -0.427 0.000 1.152 118 P CA 0.751 63.335 63.100 -0.860 0.000 0.812 118 P CB 0.461 31.218 31.700 -1.573 0.000 0.792 119 S N -0.127 115.384 115.700 -0.314 0.000 2.546 119 S HA 0.418 4.888 4.470 -0.000 0.000 0.274 119 S C -2.858 171.653 174.600 -0.148 0.000 1.121 119 S CA -1.157 56.925 58.200 -0.196 0.000 0.887 119 S CB 2.199 65.293 63.200 -0.177 0.000 1.094 119 S HN -0.018 nan 8.310 nan 0.000 0.474 120 P HA 0.396 nan 4.420 nan 0.000 0.244 120 P C -1.120 176.136 177.300 -0.072 0.000 1.769 120 P CA 0.104 63.157 63.100 -0.080 0.000 1.102 120 P CB -0.711 30.953 31.700 -0.060 0.000 1.937 121 I N 1.572 122.091 120.570 -0.086 0.000 2.534 121 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 121 I C 0.456 176.523 176.117 -0.084 0.000 1.077 121 I CA -1.067 60.185 61.300 -0.079 0.000 1.051 121 I CB 2.765 40.709 38.000 -0.093 0.000 1.234 121 I HN -0.112 nan 8.210 nan 0.000 0.425 122 K N 3.114 123.479 120.400 -0.057 0.000 2.355 122 K HA 0.271 4.591 4.320 -0.000 0.000 0.270 122 K C 1.009 177.539 176.600 -0.116 0.000 1.003 122 K CA -0.002 56.256 56.287 -0.049 0.000 0.957 122 K CB 1.077 33.586 32.500 0.015 0.000 0.939 122 K HN 0.784 nan 8.250 nan 0.000 0.482 123 A N 2.141 124.816 122.820 -0.242 0.000 2.066 123 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 123 A C 0.853 178.310 177.584 -0.211 0.000 1.157 123 A CA 1.498 53.283 52.037 -0.419 0.000 0.670 123 A CB -0.147 18.260 19.000 -0.988 0.000 0.804 123 A HN 0.823 nan 8.150 nan 0.000 0.453 124 G N -1.545 107.284 108.800 0.047 0.000 2.356 124 G HA2 0.329 4.289 3.960 -0.000 0.000 0.294 124 G HA3 0.329 4.289 3.960 -0.000 0.000 0.294 124 G C -0.019 175.008 174.900 0.211 0.000 1.423 124 G CA 0.273 45.483 45.100 0.182 0.000 0.806 124 G HN 0.115 nan 8.290 nan 0.000 0.527 125 D N -0.505 119.963 120.400 0.113 0.000 2.221 125 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 125 D C 1.652 177.977 176.300 0.042 0.000 0.982 125 D CA 0.680 54.717 54.000 0.061 0.000 0.857 125 D CB 0.200 41.016 40.800 0.027 0.000 0.934 125 D HN 0.409 nan 8.370 nan 0.000 0.475 126 R N -0.982 119.528 120.500 0.017 0.000 2.276 126 R HA 0.049 4.389 4.340 -0.000 0.000 0.203 126 R C 0.246 176.440 176.300 -0.177 0.000 1.017 126 R CA 0.125 56.155 56.100 -0.116 0.000 1.010 126 R CB 0.047 30.210 30.300 -0.228 0.000 0.900 126 R HN 0.261 nan 8.270 nan 0.000 0.469 127 Y N 1.089 121.375 120.300 -0.023 0.000 2.354 127 Y HA 0.158 4.707 4.550 -0.000 0.000 0.322 127 Y C 0.633 176.516 175.900 -0.028 0.000 1.253 127 Y CA -0.531 57.554 58.100 -0.025 0.000 1.272 127 Y CB 0.633 39.079 38.460 -0.023 0.000 1.255 127 Y HN -0.251 nan 8.280 nan 0.000 0.500 128 K N 1.778 122.261 120.400 0.139 0.000 2.326 128 K HA 0.224 4.544 4.320 -0.000 0.000 0.275 128 K C -0.848 175.788 176.600 0.059 0.000 1.018 128 K CA -0.634 55.692 56.287 0.065 0.000 0.962 128 K CB 0.409 32.928 32.500 0.032 0.000 0.953 128 K HN 0.601 nan 8.250 nan 0.000 0.475 129 L N 7.311 128.550 121.223 0.026 0.000 2.477 129 L HA 0.178 4.517 4.340 -0.000 0.000 0.272 129 L C -2.157 174.709 176.870 -0.007 0.000 1.157 129 L CA -0.931 53.912 54.840 0.004 0.000 0.889 129 L CB 0.236 42.293 42.059 -0.004 0.000 1.158 129 L HN 0.586 nan 8.230 nan 0.000 0.473 130 P HA 0.163 nan 4.420 nan 0.000 0.278 130 P C -1.005 176.270 177.300 -0.041 0.000 1.238 130 P CA -0.438 62.643 63.100 -0.032 0.000 0.794 130 P CB 0.635 32.304 31.700 -0.053 0.000 0.955 131 R N 1.341 121.820 120.500 -0.036 0.000 2.442 131 R HA 0.091 4.430 4.340 -0.000 0.000 0.291 131 R C 0.687 176.951 176.300 -0.061 0.000 1.069 131 R CA -0.119 55.957 56.100 -0.040 0.000 1.022 131 R CB 0.307 30.589 30.300 -0.031 0.000 0.976 131 R HN 0.552 nan 8.270 nan 0.000 0.443 132 E N 3.848 124.009 120.200 -0.066 0.000 2.265 132 E HA 0.011 4.361 4.350 -0.000 0.000 0.272 132 E C -0.489 176.064 176.600 -0.078 0.000 1.067 132 E CA -0.293 56.054 56.400 -0.088 0.000 0.900 132 E CB 0.525 30.178 29.700 -0.079 0.000 1.017 132 E HN 0.355 nan 8.360 nan 0.000 0.431 133 L N 4.195 125.359 121.223 -0.097 0.000 2.453 133 L HA 0.023 4.362 4.340 -0.000 0.000 0.272 133 L C 0.791 177.617 176.870 -0.073 0.000 1.182 133 L CA -0.058 54.730 54.840 -0.086 0.000 0.858 133 L CB 0.718 42.715 42.059 -0.103 0.000 1.120 133 L HN 0.614 nan 8.230 nan 0.000 0.474 134 S N 2.050 117.715 115.700 -0.057 0.000 2.624 134 S HA 0.196 4.666 4.470 -0.000 0.000 0.263 134 S C 1.126 175.694 174.600 -0.054 0.000 1.287 134 S CA -0.954 57.226 58.200 -0.035 0.000 0.990 134 S CB 1.515 64.704 63.200 -0.017 0.000 0.950 134 S HN 0.329 nan 8.310 nan 0.000 0.561 135 V N 1.244 121.158 119.914 -0.001 0.000 2.407 135 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 135 V C 2.829 178.929 176.094 0.009 0.000 1.055 135 V CA 2.490 64.810 62.300 0.032 0.000 1.049 135 V CB -1.286 30.630 31.823 0.155 0.000 0.662 135 V HN 1.040 nan 8.190 nan 0.000 0.455 136 E N 0.645 120.853 120.200 0.013 0.000 2.077 136 E HA -0.241 4.108 4.350 -0.000 0.000 0.193 136 E C 2.086 178.680 176.600 -0.011 0.000 0.989 136 E CA 1.809 58.216 56.400 0.011 0.000 0.800 136 E CB -0.250 29.459 29.700 0.014 0.000 0.746 136 E HN 0.671 nan 8.360 nan 0.000 0.452 137 E N -0.067 120.112 120.200 -0.034 0.000 2.110 137 E HA -0.150 4.199 4.350 -0.000 0.000 0.193 137 E C 2.188 178.738 176.600 -0.084 0.000 0.988 137 E CA 1.181 57.553 56.400 -0.047 0.000 0.804 137 E CB -0.156 29.511 29.700 -0.055 0.000 0.745 137 E HN 0.407 nan 8.360 nan 0.000 0.458 138 I N 0.908 121.381 120.570 -0.162 0.000 2.179 138 I HA -0.313 3.856 4.170 -0.000 0.000 0.242 138 I C 2.649 178.721 176.117 -0.075 0.000 1.088 138 I CA 1.079 62.208 61.300 -0.284 0.000 1.357 138 I CB -0.289 37.331 38.000 -0.633 0.000 1.051 138 I HN -0.050 nan 8.210 nan 0.000 0.409 139 K N 0.851 121.242 120.400 -0.015 0.000 2.103 139 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 139 K C 2.343 178.981 176.600 0.063 0.000 1.048 139 K CA 1.901 58.220 56.287 0.053 0.000 0.930 139 K CB -0.761 31.773 32.500 0.056 0.000 0.716 139 K HN 0.690 nan 8.250 nan 0.000 0.444 140 S N -0.012 115.714 115.700 0.042 0.000 2.402 140 S HA -0.032 4.438 4.470 -0.000 0.000 0.229 140 S C 2.052 176.703 174.600 0.086 0.000 1.021 140 S CA 1.508 59.739 58.200 0.052 0.000 0.974 140 S CB -0.480 62.739 63.200 0.031 0.000 0.800 140 S HN 0.536 nan 8.310 nan 0.000 0.484 141 I N 1.338 121.969 120.570 0.102 0.000 2.353 141 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 141 I C 2.426 178.744 176.117 0.335 0.000 1.119 141 I CA 0.674 62.091 61.300 0.195 0.000 1.417 141 I CB -0.455 37.638 38.000 0.155 0.000 1.078 141 I HN 0.190 nan 8.210 nan 0.000 0.421 142 V N 1.297 121.378 119.914 0.279 0.000 2.287 142 V HA -0.353 3.766 4.120 -0.000 0.000 0.248 142 V C 2.570 178.768 176.094 0.175 0.000 1.053 142 V CA 2.175 64.589 62.300 0.190 0.000 1.027 142 V CB -0.724 31.161 31.823 0.103 0.000 0.646 142 V HN 0.434 nan 8.190 nan 0.000 0.447 143 K N 0.200 120.679 120.400 0.132 0.000 2.063 143 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 143 K C 2.139 178.806 176.600 0.111 0.000 1.048 143 K CA 1.684 58.034 56.287 0.104 0.000 0.928 143 K CB -0.353 32.193 32.500 0.078 0.000 0.713 143 K HN 0.446 nan 8.250 nan 0.000 0.442 144 A N 0.278 123.170 122.820 0.120 0.000 1.933 144 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 144 A C 1.906 179.501 177.584 0.019 0.000 1.175 144 A CA 1.191 53.265 52.037 0.061 0.000 0.628 144 A CB -0.734 18.286 19.000 0.034 0.000 0.814 144 A HN 0.365 nan 8.150 nan 0.000 0.444 145 F N 0.395 120.359 119.950 0.023 0.000 2.134 145 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 145 F C 2.629 178.410 175.800 -0.031 0.000 1.097 145 F CA 1.267 59.253 58.000 -0.023 0.000 1.264 145 F CB -0.668 38.283 39.000 -0.082 0.000 1.001 145 F HN 0.296 nan 8.300 nan 0.000 0.479 146 G N -0.524 108.378 108.800 0.170 0.000 2.421 146 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 146 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 146 G C 1.520 176.471 174.900 0.084 0.000 1.171 146 G CA 0.851 46.013 45.100 0.105 0.000 0.775 146 G HN 0.343 nan 8.290 nan 0.000 0.543 147 E N 0.491 120.734 120.200 0.071 0.000 2.110 147 E HA -0.011 4.338 4.350 -0.000 0.000 0.193 147 E C 2.928 179.553 176.600 0.042 0.000 0.988 147 E CA 0.689 57.123 56.400 0.057 0.000 0.804 147 E CB -0.181 29.552 29.700 0.055 0.000 0.745 147 E HN 0.401 nan 8.360 nan 0.000 0.458 148 A N 1.516 124.344 122.820 0.013 0.000 1.908 148 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 148 A C 2.390 179.965 177.584 -0.015 0.000 1.181 148 A CA 1.827 53.847 52.037 -0.028 0.000 0.627 148 A CB -0.679 18.256 19.000 -0.109 0.000 0.818 148 A HN 0.306 nan 8.150 nan 0.000 0.445 149 A N -0.281 122.542 122.820 0.006 0.000 1.898 149 A HA -0.146 4.173 4.320 -0.000 0.000 0.216 149 A C 2.127 179.835 177.584 0.208 0.000 1.181 149 A CA 1.973 54.026 52.037 0.027 0.000 0.620 149 A CB -0.452 18.554 19.000 0.011 0.000 0.819 149 A HN 0.587 nan 8.150 nan 0.000 0.442 150 K N -0.310 120.185 120.400 0.158 0.000 2.032 150 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 150 K C 2.252 178.934 176.600 0.136 0.000 1.048 150 K CA 1.515 57.893 56.287 0.152 0.000 0.927 150 K CB -0.205 32.354 32.500 0.098 0.000 0.712 150 K HN 0.434 nan 8.250 nan 0.000 0.441 151 R N -0.061 120.498 120.500 0.098 0.000 2.081 151 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 151 R C 2.434 178.818 176.300 0.140 0.000 1.131 151 R CA 1.233 57.382 56.100 0.081 0.000 0.960 151 R CB -0.379 29.941 30.300 0.033 0.000 0.856 151 R HN 0.279 nan 8.270 nan 0.000 0.436 152 A N 1.375 124.296 122.820 0.169 0.000 1.940 152 A HA -0.249 4.070 4.320 -0.000 0.000 0.219 152 A C 1.898 179.769 177.584 0.478 0.000 1.176 152 A CA 1.884 54.103 52.037 0.303 0.000 0.631 152 A CB -0.643 18.402 19.000 0.074 0.000 0.814 152 A HN 0.333 nan 8.150 nan 0.000 0.446 153 N N -0.032 118.937 118.700 0.449 0.000 2.142 153 N HA -0.073 4.666 4.740 -0.000 0.000 0.186 153 N C 1.551 177.126 175.510 0.110 0.000 1.023 153 N CA 1.499 54.702 53.050 0.255 0.000 0.852 153 N CB -0.384 38.171 38.487 0.114 0.000 0.998 153 N HN 0.463 nan 8.380 nan 0.000 0.424 154 L N -0.247 121.038 121.223 0.104 0.000 2.079 154 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 154 L C 2.278 179.167 176.870 0.031 0.000 1.081 154 L CA 1.303 56.172 54.840 0.048 0.000 0.752 154 L CB -0.567 41.518 42.059 0.043 0.000 0.896 154 L HN 0.260 nan 8.230 nan 0.000 0.433 155 A N -0.732 122.131 122.820 0.072 0.000 2.066 155 A HA 0.109 4.428 4.320 -0.000 0.000 0.218 155 A C 1.794 179.303 177.584 -0.125 0.000 1.157 155 A CA 1.201 53.235 52.037 -0.005 0.000 0.670 155 A CB -0.418 18.632 19.000 0.083 0.000 0.804 155 A HN 0.571 nan 8.150 nan 0.000 0.453 156 G N -2.986 105.785 108.800 -0.049 0.000 2.148 156 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.203 156 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.203 156 G C -0.032 174.809 174.900 -0.100 0.000 0.993 156 G CA -0.083 44.960 45.100 -0.094 0.000 0.661 156 G HN 0.384 nan 8.290 nan 0.000 0.518 157 Y N 1.324 121.667 120.300 0.071 0.000 2.702 157 Y HA 0.188 4.738 4.550 -0.000 0.000 0.336 157 Y C 1.643 177.642 175.900 0.164 0.000 1.235 157 Y CA 0.829 58.996 58.100 0.111 0.000 1.492 157 Y CB 0.536 39.079 38.460 0.139 0.000 1.308 157 Y HN 0.112 nan 8.280 nan 0.000 0.589 158 D N 0.984 121.533 120.400 0.248 0.000 2.271 158 D HA 0.050 4.690 4.640 -0.000 0.000 0.206 158 D C -0.341 176.127 176.300 0.280 0.000 0.967 158 D CA 0.924 55.016 54.000 0.154 0.000 0.867 158 D CB 0.475 41.310 40.800 0.059 0.000 0.960 158 D HN 0.161 nan 8.370 nan 0.000 0.509 159 V N 0.985 121.060 119.914 0.269 0.000 2.760 159 V HA 0.299 4.418 4.120 -0.000 0.000 0.309 159 V C -0.555 175.440 176.094 -0.166 0.000 1.077 159 V CA -0.939 61.387 62.300 0.043 0.000 0.910 159 V CB 3.113 34.695 31.823 -0.403 0.000 1.008 159 V HN -0.223 nan 8.190 nan 0.000 0.424 160 V N 3.857 123.492 119.914 -0.466 0.000 2.459 160 V HA 0.629 4.749 4.120 -0.000 0.000 0.295 160 V C -0.366 175.443 176.094 -0.476 0.000 1.029 160 V CA -0.138 61.721 62.300 -0.734 0.000 0.874 160 V CB 1.724 32.694 31.823 -1.421 0.000 0.985 160 V HN 1.043 nan 8.190 nan 0.000 0.438 161 E N 5.634 125.629 120.200 -0.340 0.000 2.176 161 E HA 0.494 4.844 4.350 -0.000 0.000 0.267 161 E C -1.135 175.397 176.600 -0.112 0.000 0.893 161 E CA -0.748 55.558 56.400 -0.157 0.000 0.761 161 E CB 1.643 31.292 29.700 -0.084 0.000 1.133 161 E HN 0.730 nan 8.360 nan 0.000 0.409 162 I N 4.036 124.565 120.570 -0.069 0.000 2.325 162 I HA 0.068 4.238 4.170 -0.000 0.000 0.291 162 I C 0.035 176.181 176.117 0.048 0.000 1.019 162 I CA -0.565 60.721 61.300 -0.024 0.000 1.302 162 I CB 0.572 38.486 38.000 -0.144 0.000 1.401 162 I HN 0.509 nan 8.210 nan 0.000 0.485 163 H N 7.168 126.256 119.070 0.030 0.000 3.067 163 H HA 0.341 4.897 4.556 -0.001 0.000 0.265 163 H C 0.228 175.587 175.328 0.052 0.000 1.234 163 H CA -0.659 55.413 56.048 0.039 0.000 1.452 163 H CB 0.803 30.618 29.762 0.088 0.000 1.527 163 H HN 0.674 nan 8.280 nan 0.000 0.486 164 A N 3.823 126.768 122.820 0.207 0.000 2.610 164 A HA 0.611 4.931 4.320 -0.000 0.000 0.286 164 A C 0.656 178.266 177.584 0.043 0.000 1.306 164 A CA 0.301 52.374 52.037 0.060 0.000 0.942 164 A CB -0.107 18.848 19.000 -0.075 0.000 1.112 164 A HN 0.660 nan 8.150 nan 0.000 0.527 165 A N -1.551 121.361 122.820 0.153 0.000 2.470 165 A HA 0.690 5.010 4.320 -0.000 0.000 0.271 165 A C 0.385 178.093 177.584 0.206 0.000 1.269 165 A CA -0.156 51.902 52.037 0.034 0.000 0.828 165 A CB 0.102 19.022 19.000 -0.132 0.000 1.374 165 A HN 0.719 nan 8.150 nan 0.000 0.454 166 H N -1.273 117.942 119.070 0.241 0.000 2.861 166 H HA -0.215 4.341 4.556 -0.000 0.000 0.289 166 H C 1.229 176.306 175.328 -0.418 0.000 1.176 166 H CA 1.017 57.089 56.048 0.041 0.000 1.146 166 H CB -1.356 28.518 29.762 0.188 0.000 1.330 166 H HN 2.257 nan 8.280 nan 0.000 0.379 167 G N -1.713 107.077 108.800 -0.018 0.000 2.159 167 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.256 167 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.256 167 G C 0.077 174.721 174.900 -0.427 0.000 0.977 167 G CA 0.617 45.439 45.100 -0.463 0.000 0.652 167 G HN 0.484 nan 8.290 nan 0.000 0.531 168 Y N -1.116 119.192 120.300 0.013 0.000 2.370 168 Y HA 0.596 5.146 4.550 -0.001 0.000 0.377 168 Y C 1.855 177.803 175.900 0.081 0.000 1.371 168 Y CA -0.472 57.630 58.100 0.003 0.000 1.756 168 Y CB -0.510 37.898 38.460 -0.086 0.000 1.693 168 Y HN 0.033 nan 8.280 nan 0.000 0.595 169 L N 0.490 121.929 121.223 0.359 0.000 1.989 169 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 169 L C 1.882 179.011 176.870 0.432 0.000 1.071 169 L CA 1.809 56.848 54.840 0.332 0.000 0.749 169 L CB -0.941 41.300 42.059 0.303 0.000 0.890 169 L HN 0.681 nan 8.230 nan 0.000 0.431 170 I N -1.440 119.368 120.570 0.397 0.000 2.179 170 I HA -0.352 3.817 4.170 -0.000 0.000 0.242 170 I C 2.519 178.815 176.117 0.298 0.000 1.088 170 I CA 1.672 63.176 61.300 0.340 0.000 1.357 170 I CB -0.636 37.382 38.000 0.029 0.000 1.051 170 I HN 0.458 nan 8.210 nan 0.000 0.409 171 H N 1.144 120.273 119.070 0.098 0.000 2.353 171 H HA -0.227 4.328 4.556 -0.001 0.000 0.298 171 H C 2.149 177.503 175.328 0.043 0.000 1.103 171 H CA 1.834 57.902 56.048 0.033 0.000 1.293 171 H CB 0.191 29.950 29.762 -0.004 0.000 1.372 171 H HN 0.385 nan 8.280 nan 0.000 0.501 172 E N -0.188 120.075 120.200 0.104 0.000 2.118 172 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 172 E C 1.915 178.482 176.600 -0.054 0.000 0.992 172 E CA 1.330 57.696 56.400 -0.058 0.000 0.804 172 E CB -0.134 29.498 29.700 -0.114 0.000 0.741 172 E HN 0.497 nan 8.360 nan 0.000 0.458 173 F N 0.576 120.537 119.950 0.018 0.000 2.186 173 F HA -0.117 4.409 4.527 -0.001 0.000 0.299 173 F C 2.071 177.896 175.800 0.042 0.000 1.090 173 F CA 0.818 58.836 58.000 0.030 0.000 1.307 173 F CB -0.124 38.930 39.000 0.090 0.000 1.019 173 F HN -0.033 nan 8.300 nan 0.000 0.489 174 L N -1.197 120.146 121.223 0.200 0.000 2.131 174 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 174 L C 1.262 178.243 176.870 0.185 0.000 1.092 174 L CA 0.628 55.490 54.840 0.036 0.000 0.759 174 L CB -0.521 41.438 42.059 -0.167 0.000 0.903 174 L HN -0.018 nan 8.230 nan 0.000 0.435 175 S N -0.706 115.099 115.700 0.176 0.000 2.475 175 S HA 0.249 4.719 4.470 -0.000 0.000 0.281 175 S C -1.637 173.008 174.600 0.074 0.000 1.198 175 S CA -1.610 56.679 58.200 0.148 0.000 1.063 175 S CB 1.284 64.552 63.200 0.112 0.000 0.972 175 S HN -0.132 nan 8.310 nan 0.000 0.486 176 P HA -0.056 nan 4.420 nan 0.000 0.221 176 P C 1.102 178.402 177.300 0.001 0.000 1.145 176 P CA 0.932 64.053 63.100 0.036 0.000 0.795 176 P CB 0.042 31.765 31.700 0.038 0.000 0.775 177 L N -1.069 120.151 121.223 -0.004 0.000 2.201 177 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 177 L C 2.007 178.838 176.870 -0.065 0.000 1.105 177 L CA 1.775 56.598 54.840 -0.029 0.000 0.775 177 L CB -0.647 41.396 42.059 -0.026 0.000 0.913 177 L HN 0.137 nan 8.230 nan 0.000 0.440 178 S N -2.887 112.761 115.700 -0.086 0.000 2.554 178 S HA 0.081 4.551 4.470 -0.000 0.000 0.227 178 S C 0.763 175.266 174.600 -0.162 0.000 1.050 178 S CA -0.428 57.690 58.200 -0.135 0.000 0.927 178 S CB -0.011 63.082 63.200 -0.178 0.000 0.859 178 S HN 0.242 nan 8.310 nan 0.000 0.494 179 N N 2.218 120.840 118.700 -0.129 0.000 2.527 179 N HA 0.300 5.040 4.740 -0.000 0.000 0.236 179 N C -0.295 175.162 175.510 -0.089 0.000 0.999 179 N CA -0.215 52.741 53.050 -0.157 0.000 0.935 179 N CB 0.721 39.140 38.487 -0.114 0.000 1.132 179 N HN 0.016 nan 8.380 nan 0.000 0.511 180 K N 2.435 122.774 120.400 -0.101 0.000 2.440 180 K HA 0.208 4.528 4.320 -0.000 0.000 0.206 180 K C 0.221 176.794 176.600 -0.045 0.000 1.025 180 K CA -0.191 56.060 56.287 -0.060 0.000 1.135 180 K CB 0.457 32.921 32.500 -0.060 0.000 0.856 180 K HN 0.434 nan 8.250 nan 0.000 0.502 181 R N 0.956 121.428 120.500 -0.047 0.000 2.694 181 R HA 0.133 4.473 4.340 -0.000 0.000 0.268 181 R C 0.846 177.156 176.300 0.017 0.000 1.061 181 R CA 0.130 56.223 56.100 -0.013 0.000 1.133 181 R CB 0.533 30.843 30.300 0.017 0.000 1.020 181 R HN -0.182 nan 8.270 nan 0.000 0.475 182 K N 1.657 122.070 120.400 0.023 0.000 2.506 182 K HA 0.065 4.385 4.320 -0.000 0.000 0.204 182 K C -0.391 176.229 176.600 0.034 0.000 1.045 182 K CA 0.065 56.366 56.287 0.023 0.000 1.074 182 K CB 0.315 32.821 32.500 0.011 0.000 0.842 182 K HN 0.650 nan 8.250 nan 0.000 0.514 183 D N 0.125 120.560 120.400 0.059 0.000 2.541 183 D HA -0.032 4.608 4.640 -0.000 0.000 0.276 183 D C 1.066 177.399 176.300 0.055 0.000 1.190 183 D CA -0.369 53.671 54.000 0.068 0.000 1.095 183 D CB 0.066 40.929 40.800 0.105 0.000 1.173 183 D HN -0.061 nan 8.370 nan 0.000 0.604 184 E N -0.852 119.357 120.200 0.016 0.000 2.516 184 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 184 E C 0.379 176.838 176.600 -0.235 0.000 1.069 184 E CA 0.716 57.036 56.400 -0.133 0.000 0.876 184 E CB -0.484 29.075 29.700 -0.235 0.000 0.843 184 E HN 0.545 nan 8.360 nan 0.000 0.530 185 Y N 0.518 120.871 120.300 0.089 0.000 2.555 185 Y HA 0.443 4.993 4.550 0.000 0.000 0.259 185 Y C 1.014 177.012 175.900 0.163 0.000 1.179 185 Y CA 0.040 58.234 58.100 0.156 0.000 1.230 185 Y CB 1.362 39.966 38.460 0.240 0.000 1.146 185 Y HN 0.103 nan 8.280 nan 0.000 0.526 186 G N -1.485 107.427 108.800 0.187 0.000 2.708 186 G HA2 0.444 4.404 3.960 -0.000 0.000 0.289 186 G HA3 0.444 4.404 3.960 -0.000 0.000 0.289 186 G C -0.588 174.357 174.900 0.076 0.000 1.416 186 G CA -0.153 45.021 45.100 0.125 0.000 0.829 186 G HN -0.028 nan 8.290 nan 0.000 0.480 187 N N -1.566 117.170 118.700 0.060 0.000 3.926 187 N HA -0.232 4.508 4.740 -0.000 0.000 0.236 187 N C 1.048 176.586 175.510 0.046 0.000 0.251 187 N CA 2.201 55.275 53.050 0.040 0.000 3.141 187 N CB -1.561 36.942 38.487 0.028 0.000 1.392 187 N HN 1.385 nan 8.380 nan 0.000 0.281 188 S N 0.840 116.565 115.700 0.043 0.000 2.603 188 S HA 0.365 4.835 4.470 -0.000 0.000 0.268 188 S C 1.742 176.383 174.600 0.067 0.000 1.317 188 S CA 0.104 58.327 58.200 0.038 0.000 1.012 188 S CB 0.942 64.155 63.200 0.022 0.000 0.926 188 S HN 0.515 nan 8.310 nan 0.000 0.539 189 I N 0.915 121.514 120.570 0.048 0.000 2.194 189 I HA -0.227 3.943 4.170 -0.000 0.000 0.246 189 I C 2.210 178.415 176.117 0.147 0.000 1.093 189 I CA 1.867 63.213 61.300 0.076 0.000 1.355 189 I CB -0.251 37.710 38.000 -0.064 0.000 1.046 189 I HN 0.794 nan 8.210 nan 0.000 0.413 190 E N 0.763 121.009 120.200 0.078 0.000 2.085 190 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 190 E C 1.879 178.522 176.600 0.071 0.000 0.994 190 E CA 1.437 57.880 56.400 0.070 0.000 0.801 190 E CB -0.282 29.432 29.700 0.024 0.000 0.743 190 E HN 0.491 nan 8.360 nan 0.000 0.453 191 N N 0.208 118.945 118.700 0.062 0.000 2.171 191 N HA -0.058 4.681 4.740 -0.000 0.000 0.184 191 N C 1.514 177.109 175.510 0.142 0.000 1.021 191 N CA 0.819 53.898 53.050 0.048 0.000 0.854 191 N CB -0.091 38.418 38.487 0.036 0.000 0.994 191 N HN 0.099 nan 8.380 nan 0.000 0.426 192 R N 0.369 120.986 120.500 0.195 0.000 2.120 192 R HA 0.047 4.387 4.340 -0.000 0.000 0.234 192 R C 1.749 178.167 176.300 0.196 0.000 1.123 192 R CA 1.172 57.425 56.100 0.254 0.000 0.975 192 R CB -0.191 30.281 30.300 0.287 0.000 0.866 192 R HN 0.177 nan 8.270 nan 0.000 0.446 193 A N 0.808 123.735 122.820 0.178 0.000 2.123 193 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 193 A C 2.015 179.619 177.584 0.034 0.000 1.152 193 A CA 0.318 52.379 52.037 0.041 0.000 0.728 193 A CB -0.289 18.811 19.000 0.168 0.000 0.814 193 A HN 0.181 nan 8.150 nan 0.000 0.464 194 R N -1.163 119.385 120.500 0.081 0.000 2.103 194 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 194 R C 1.852 178.229 176.300 0.128 0.000 1.142 194 R CA 2.105 58.233 56.100 0.047 0.000 0.960 194 R CB -0.467 29.774 30.300 -0.098 0.000 0.858 194 R HN 0.487 nan 8.270 nan 0.000 0.439 195 F N 1.210 121.168 119.950 0.014 0.000 2.102 195 F HA -0.199 4.328 4.527 -0.001 0.000 0.298 195 F C 1.909 177.549 175.800 -0.267 0.000 1.105 195 F CA 1.406 59.275 58.000 -0.218 0.000 1.239 195 F CB -0.711 37.820 39.000 -0.782 0.000 0.991 195 F HN 0.107 nan 8.300 nan 0.000 0.474 196 L N 0.665 121.673 121.223 -0.358 0.000 2.042 196 L HA -0.188 4.151 4.340 -0.000 0.000 0.210 196 L C 2.192 178.849 176.870 -0.354 0.000 1.076 196 L CA 1.904 56.469 54.840 -0.458 0.000 0.749 196 L CB -0.968 40.905 42.059 -0.310 0.000 0.893 196 L HN 0.266 nan 8.230 nan 0.000 0.432 197 I N -0.538 119.909 120.570 -0.204 0.000 2.226 197 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 197 I C 2.396 178.422 176.117 -0.150 0.000 1.100 197 I CA 1.435 62.651 61.300 -0.140 0.000 1.374 197 I CB -0.375 37.583 38.000 -0.069 0.000 1.057 197 I HN 0.347 nan 8.210 nan 0.000 0.413 198 E N 0.221 120.333 120.200 -0.146 0.000 2.110 198 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 198 E C 2.347 178.824 176.600 -0.204 0.000 0.988 198 E CA 1.220 57.552 56.400 -0.113 0.000 0.804 198 E CB -0.056 29.641 29.700 -0.006 0.000 0.745 198 E HN 0.291 nan 8.360 nan 0.000 0.458 199 V N 1.533 121.196 119.914 -0.419 0.000 2.295 199 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 199 V C 2.244 178.135 176.094 -0.338 0.000 1.049 199 V CA 1.556 63.536 62.300 -0.532 0.000 1.024 199 V CB -0.382 30.802 31.823 -1.065 0.000 0.648 199 V HN 0.262 nan 8.190 nan 0.000 0.447 200 I N 0.084 120.477 120.570 -0.296 0.000 2.163 200 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 200 I C 2.328 178.384 176.117 -0.102 0.000 1.085 200 I CA 1.733 62.924 61.300 -0.182 0.000 1.347 200 I CB -0.563 37.347 38.000 -0.150 0.000 1.044 200 I HN 0.319 nan 8.210 nan 0.000 0.408 201 D N 0.443 120.790 120.400 -0.088 0.000 2.123 201 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 201 D C 2.060 178.349 176.300 -0.019 0.000 0.992 201 D CA 1.326 55.303 54.000 -0.039 0.000 0.833 201 D CB -0.195 40.585 40.800 -0.033 0.000 0.954 201 D HN 0.309 nan 8.370 nan 0.000 0.455 202 E N 0.309 120.488 120.200 -0.034 0.000 2.107 202 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 202 E C 2.078 178.695 176.600 0.028 0.000 0.982 202 E CA 0.382 56.785 56.400 0.004 0.000 0.809 202 E CB -0.071 29.636 29.700 0.011 0.000 0.756 202 E HN -0.015 nan 8.360 nan 0.000 0.459 203 V N 0.846 120.759 119.914 -0.003 0.000 2.287 203 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 203 V C 2.495 178.642 176.094 0.087 0.000 1.053 203 V CA 2.074 64.381 62.300 0.011 0.000 1.027 203 V CB -0.562 31.209 31.823 -0.086 0.000 0.646 203 V HN 0.205 nan 8.190 nan 0.000 0.447 204 R N 0.860 121.403 120.500 0.072 0.000 2.096 204 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 204 R C 2.125 178.498 176.300 0.120 0.000 1.127 204 R CA 1.561 57.738 56.100 0.127 0.000 0.968 204 R CB -0.616 29.733 30.300 0.082 0.000 0.861 204 R HN 0.488 nan 8.270 nan 0.000 0.440 205 K N -0.228 120.221 120.400 0.082 0.000 2.281 205 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 205 K C 0.797 177.451 176.600 0.091 0.000 1.046 205 K CA 1.369 57.698 56.287 0.070 0.000 0.938 205 K CB 0.007 32.538 32.500 0.052 0.000 0.737 205 K HN 0.262 nan 8.250 nan 0.000 0.458 206 N N -1.269 117.511 118.700 0.135 0.000 2.177 206 N HA -0.007 4.733 4.740 -0.000 0.000 0.218 206 N C -1.025 174.650 175.510 0.275 0.000 1.182 206 N CA 0.011 53.157 53.050 0.160 0.000 0.882 206 N CB 0.762 39.333 38.487 0.140 0.000 1.052 206 N HN 0.207 nan 8.380 nan 0.000 0.519 207 W N 2.762 124.065 121.300 0.005 0.000 2.781 207 W HA 0.363 5.022 4.660 -0.001 0.000 0.333 207 W C -3.017 173.503 176.519 0.001 0.000 1.047 207 W CA -1.671 55.675 57.345 0.002 0.000 1.236 207 W CB 2.051 31.510 29.460 -0.002 0.000 1.394 207 W HN -0.179 nan 8.180 nan 0.000 0.466 208 P HA -0.112 nan 4.420 nan 0.000 0.264 208 P C 0.532 177.673 177.300 -0.265 0.000 1.183 208 P CA 0.749 63.651 63.100 -0.331 0.000 0.763 208 P CB 0.759 32.196 31.700 -0.437 0.000 0.807 209 E N 3.296 123.427 120.200 -0.116 0.000 2.333 209 E HA -0.193 4.156 4.350 -0.000 0.000 0.198 209 E C 1.126 177.696 176.600 -0.051 0.000 1.007 209 E CA 1.232 57.605 56.400 -0.045 0.000 0.845 209 E CB -0.469 29.219 29.700 -0.020 0.000 0.766 209 E HN 0.388 nan 8.360 nan 0.000 0.507 210 N N -0.049 118.589 118.700 -0.103 0.000 2.268 210 N HA -0.008 4.731 4.740 -0.000 0.000 0.204 210 N C -0.449 175.006 175.510 -0.092 0.000 1.124 210 N CA 0.053 53.057 53.050 -0.077 0.000 0.838 210 N CB 0.234 38.676 38.487 -0.074 0.000 0.994 210 N HN -0.064 nan 8.380 nan 0.000 0.489 211 K N 1.327 121.631 120.400 -0.159 0.000 2.207 211 K HA 0.453 4.772 4.320 -0.000 0.000 0.255 211 K C -2.627 174.101 176.600 0.213 0.000 0.941 211 K CA -2.046 54.183 56.287 -0.098 0.000 0.825 211 K CB 2.036 34.228 32.500 -0.513 0.000 1.119 211 K HN 0.052 nan 8.250 nan 0.000 0.430 212 P HA 0.239 nan 4.420 nan 0.000 0.276 212 P C -0.679 176.821 177.300 0.333 0.000 1.244 212 P CA -0.213 63.070 63.100 0.305 0.000 0.801 212 P CB 0.831 32.698 31.700 0.278 0.000 1.006 213 I N 1.650 122.372 120.570 0.254 0.000 2.418 213 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 213 I C -0.116 176.192 176.117 0.318 0.000 1.008 213 I CA -0.723 60.639 61.300 0.104 0.000 1.104 213 I CB 0.884 38.902 38.000 0.031 0.000 1.264 213 I HN 0.097 nan 8.210 nan 0.000 0.438 214 F N 5.349 125.254 119.950 -0.075 0.000 2.440 214 F HA 0.634 5.161 4.527 -0.000 0.000 0.328 214 F C 0.201 175.941 175.800 -0.100 0.000 1.070 214 F CA -1.332 56.626 58.000 -0.070 0.000 1.011 214 F CB 1.727 40.687 39.000 -0.068 0.000 1.226 214 F HN -0.058 nan 8.300 nan 0.000 0.491 215 V N 2.179 122.144 119.914 0.084 0.000 2.577 215 V HA 0.429 4.549 4.120 -0.000 0.000 0.303 215 V C -0.299 175.776 176.094 -0.031 0.000 1.042 215 V CA -1.074 61.223 62.300 -0.005 0.000 0.872 215 V CB 1.945 33.736 31.823 -0.054 0.000 0.998 215 V HN 0.658 nan 8.190 nan 0.000 0.423 216 R N 3.637 124.112 120.500 -0.041 0.000 2.297 216 R HA 0.739 5.079 4.340 -0.000 0.000 0.308 216 R C -0.702 175.552 176.300 -0.078 0.000 1.029 216 R CA -0.277 55.772 56.100 -0.085 0.000 0.929 216 R CB 1.478 31.671 30.300 -0.179 0.000 1.046 216 R HN 0.703 nan 8.270 nan 0.000 0.461 217 V N 0.330 120.178 119.914 -0.111 0.000 3.001 217 V HA 0.582 4.701 4.120 -0.000 0.000 0.314 217 V C -0.552 175.433 176.094 -0.182 0.000 1.099 217 V CA -0.870 61.342 62.300 -0.147 0.000 0.989 217 V CB 2.219 33.961 31.823 -0.135 0.000 1.040 217 V HN 0.681 nan 8.190 nan 0.000 0.434 218 S N 1.828 117.354 115.700 -0.289 0.000 2.420 218 S HA 0.649 5.118 4.470 -0.000 0.000 0.313 218 S C 0.911 175.311 174.600 -0.333 0.000 1.079 218 S CA 0.148 58.181 58.200 -0.278 0.000 1.104 218 S CB 1.113 64.099 63.200 -0.356 0.000 0.969 218 S HN 1.335 nan 8.310 nan 0.000 0.471 219 A N 2.639 125.226 122.820 -0.387 0.000 2.238 219 A HA 0.209 4.529 4.320 -0.000 0.000 0.208 219 A C 0.501 177.715 177.584 -0.618 0.000 1.177 219 A CA 0.372 52.122 52.037 -0.478 0.000 0.804 219 A CB 0.093 18.762 19.000 -0.552 0.000 0.823 219 A HN 0.639 nan 8.150 nan 0.000 0.482 220 D N -1.767 118.257 120.400 -0.627 0.000 2.937 220 D HA 0.226 4.866 4.640 -0.000 0.000 0.215 220 D C -1.027 175.012 176.300 -0.436 0.000 1.274 220 D CA -0.383 53.233 54.000 -0.641 0.000 0.869 220 D CB 1.425 41.573 40.800 -1.088 0.000 1.675 220 D HN -0.083 nan 8.370 nan 0.000 0.538 221 D N 1.401 121.683 120.400 -0.196 0.000 2.354 221 D HA 0.001 4.640 4.640 -0.000 0.000 0.209 221 D C 0.189 176.586 176.300 0.163 0.000 1.015 221 D CA 0.358 54.387 54.000 0.049 0.000 0.867 221 D CB 0.108 40.960 40.800 0.087 0.000 0.933 221 D HN 0.467 nan 8.370 nan 0.000 0.520 222 Y N -0.684 119.653 120.300 0.062 0.000 3.929 222 Y HA -0.267 4.283 4.550 -0.000 0.000 0.225 222 Y C 0.196 176.128 175.900 0.054 0.000 1.200 222 Y CA 0.434 58.578 58.100 0.073 0.000 1.791 222 Y CB -2.363 36.149 38.460 0.086 0.000 1.561 222 Y HN 0.046 nan 8.280 nan 0.000 0.657 223 M N -0.212 119.466 119.600 0.130 0.000 2.322 223 M HA 0.214 4.694 4.480 -0.000 0.000 0.286 223 M C -0.065 176.267 176.300 0.054 0.000 1.111 223 M CA -0.678 54.676 55.300 0.090 0.000 0.941 223 M CB 2.398 35.043 32.600 0.075 0.000 1.671 223 M HN 0.197 nan 8.290 nan 0.000 0.470 224 E N 1.000 121.228 120.200 0.046 0.000 2.529 224 E HA 0.146 4.496 4.350 -0.000 0.000 0.259 224 E C 1.081 177.695 176.600 0.022 0.000 0.966 224 E CA 1.797 58.215 56.400 0.031 0.000 0.937 224 E CB 0.377 30.093 29.700 0.027 0.000 0.923 224 E HN 0.882 nan 8.360 nan 0.000 0.468 225 G N 2.604 111.414 108.800 0.017 0.000 2.199 225 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.254 225 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.254 225 G C 0.445 175.356 174.900 0.019 0.000 0.982 225 G CA 0.063 45.171 45.100 0.013 0.000 0.632 225 G HN 0.886 nan 8.290 nan 0.000 0.529 226 G N -0.660 108.154 108.800 0.024 0.000 2.583 226 G HA2 0.647 4.606 3.960 -0.000 0.000 0.280 226 G HA3 0.647 4.606 3.960 -0.000 0.000 0.280 226 G C 0.370 175.290 174.900 0.034 0.000 1.376 226 G CA -0.767 44.355 45.100 0.037 0.000 1.043 226 G HN 0.646 nan 8.290 nan 0.000 0.538 227 I N 1.451 122.055 120.570 0.057 0.000 2.710 227 I HA 0.094 4.264 4.170 -0.000 0.000 0.286 227 I C 0.029 176.111 176.117 -0.058 0.000 1.181 227 I CA -0.101 61.216 61.300 0.029 0.000 1.430 227 I CB 0.424 38.458 38.000 0.057 0.000 1.367 227 I HN 0.644 nan 8.210 nan 0.000 0.577 228 N N 4.685 123.341 118.700 -0.073 0.000 2.697 228 N HA 0.264 5.003 4.740 -0.000 0.000 0.272 228 N C 0.246 175.697 175.510 -0.099 0.000 1.381 228 N CA -0.852 52.137 53.050 -0.102 0.000 0.797 228 N CB 0.740 39.197 38.487 -0.049 0.000 1.523 228 N HN 0.441 nan 8.380 nan 0.000 0.518 229 I N 0.199 120.733 120.570 -0.061 0.000 2.286 229 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 229 I C 0.773 176.875 176.117 -0.024 0.000 1.115 229 I CA 1.651 62.938 61.300 -0.021 0.000 1.392 229 I CB -0.500 37.578 38.000 0.131 0.000 1.065 229 I HN 0.510 nan 8.210 nan 0.000 0.418 230 D N -0.087 120.296 120.400 -0.028 0.000 2.097 230 D HA -0.240 4.400 4.640 -0.000 0.000 0.195 230 D C 2.204 178.447 176.300 -0.095 0.000 0.989 230 D CA 1.519 55.491 54.000 -0.046 0.000 0.827 230 D CB -0.358 40.419 40.800 -0.039 0.000 0.966 230 D HN 0.385 nan 8.370 nan 0.000 0.456 231 M N -0.332 119.195 119.600 -0.122 0.000 2.080 231 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 231 M C 2.013 178.154 176.300 -0.264 0.000 1.068 231 M CA 1.247 56.407 55.300 -0.234 0.000 1.109 231 M CB 0.015 32.497 32.600 -0.196 0.000 1.342 231 M HN -0.030 nan 8.290 nan 0.000 0.405 232 M N -0.119 119.429 119.600 -0.087 0.000 2.159 232 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 232 M C 1.704 178.007 176.300 0.004 0.000 1.063 232 M CA 1.552 56.870 55.300 0.031 0.000 1.110 232 M CB -0.639 31.951 32.600 -0.016 0.000 1.374 232 M HN 0.152 nan 8.290 nan 0.000 0.411 233 V N 0.394 120.286 119.914 -0.037 0.000 2.332 233 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 233 V C 2.179 178.249 176.094 -0.041 0.000 1.055 233 V CA 2.204 64.487 62.300 -0.028 0.000 1.038 233 V CB -0.890 30.917 31.823 -0.026 0.000 0.651 233 V HN 0.521 nan 8.190 nan 0.000 0.450 234 E N -0.878 119.260 120.200 -0.105 0.000 2.058 234 E HA -0.248 4.101 4.350 -0.000 0.000 0.194 234 E C 2.229 178.787 176.600 -0.070 0.000 0.997 234 E CA 1.871 58.190 56.400 -0.134 0.000 0.801 234 E CB -0.292 29.261 29.700 -0.246 0.000 0.746 234 E HN 0.661 nan 8.360 nan 0.000 0.450 235 Y N 0.628 120.911 120.300 -0.029 0.000 2.128 235 Y HA -0.217 4.332 4.550 -0.000 0.000 0.284 235 Y C 2.281 178.158 175.900 -0.039 0.000 1.154 235 Y CA 0.643 58.724 58.100 -0.032 0.000 1.149 235 Y CB -0.385 38.053 38.460 -0.038 0.000 0.976 235 Y HN 0.091 nan 8.280 nan 0.000 0.505 236 I N 0.096 120.737 120.570 0.119 0.000 2.286 236 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 236 I C 1.789 177.921 176.117 0.026 0.000 1.115 236 I CA 1.180 62.507 61.300 0.046 0.000 1.392 236 I CB -1.262 36.748 38.000 0.016 0.000 1.065 236 I HN 0.270 nan 8.210 nan 0.000 0.418 237 N N 0.799 119.511 118.700 0.020 0.000 2.272 237 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 237 N C 1.834 177.353 175.510 0.014 0.000 1.014 237 N CA 1.133 54.187 53.050 0.008 0.000 0.870 237 N CB -0.245 38.239 38.487 -0.004 0.000 0.975 237 N HN 0.411 nan 8.380 nan 0.000 0.433 238 M N -0.181 119.439 119.600 0.033 0.000 2.319 238 M HA 0.039 4.519 4.480 -0.000 0.000 0.265 238 M C 1.641 177.950 176.300 0.015 0.000 1.068 238 M CA 0.957 56.277 55.300 0.033 0.000 1.118 238 M CB 0.011 32.652 32.600 0.068 0.000 1.395 238 M HN 0.156 nan 8.290 nan 0.000 0.435 239 I N -2.456 118.120 120.570 0.010 0.000 4.154 239 I HA 0.090 4.259 4.170 -0.000 0.000 0.334 239 I C 1.771 177.883 176.117 -0.008 0.000 1.371 239 I CA -0.106 61.188 61.300 -0.010 0.000 1.110 239 I CB -0.207 37.776 38.000 -0.030 0.000 1.085 239 I HN 0.105 nan 8.210 nan 0.000 0.398 240 K N 0.728 121.126 120.400 -0.003 0.000 2.283 240 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 240 K C 0.649 177.250 176.600 0.000 0.000 1.048 240 K CA 1.451 57.736 56.287 -0.005 0.000 0.948 240 K CB -0.353 32.144 32.500 -0.006 0.000 0.742 240 K HN 0.277 nan 8.250 nan 0.000 0.458 241 D N 1.248 121.649 120.400 0.002 0.000 2.363 241 D HA -0.006 4.634 4.640 -0.000 0.000 0.226 241 D C 0.862 177.169 176.300 0.010 0.000 1.020 241 D CA 0.760 54.763 54.000 0.006 0.000 0.892 241 D CB 0.402 41.204 40.800 0.004 0.000 0.900 241 D HN 0.404 nan 8.370 nan 0.000 0.531 242 K N -0.117 120.288 120.400 0.008 0.000 2.412 242 K HA 0.122 4.441 4.320 -0.000 0.000 0.202 242 K C 0.565 177.180 176.600 0.025 0.000 1.102 242 K CA 0.051 56.346 56.287 0.013 0.000 1.027 242 K CB 1.886 34.384 32.500 -0.004 0.000 0.931 242 K HN -0.020 nan 8.250 nan 0.000 0.557 243 V N -2.405 117.522 119.914 0.022 0.000 3.102 243 V HA 0.398 4.518 4.120 -0.000 0.000 0.312 243 V C -0.458 175.664 176.094 0.047 0.000 1.135 243 V CA -0.816 61.509 62.300 0.042 0.000 1.022 243 V CB 2.242 34.075 31.823 0.017 0.000 1.056 243 V HN -0.077 nan 8.190 nan 0.000 0.436 244 D N 0.531 120.984 120.400 0.088 0.000 2.380 244 D HA 0.311 4.951 4.640 -0.000 0.000 0.212 244 D C -0.002 176.274 176.300 -0.039 0.000 1.021 244 D CA 0.906 54.950 54.000 0.074 0.000 0.884 244 D CB 1.894 42.804 40.800 0.184 0.000 1.001 244 D HN 0.499 nan 8.370 nan 0.000 0.506 245 L N 0.816 121.958 121.223 -0.134 0.000 2.545 245 L HA 0.286 4.626 4.340 -0.000 0.000 0.258 245 L C -2.041 174.639 176.870 -0.317 0.000 0.942 245 L CA -0.662 53.952 54.840 -0.376 0.000 0.855 245 L CB 2.586 44.084 42.059 -0.935 0.000 1.374 245 L HN -0.316 nan 8.230 nan 0.000 0.411 246 I N 3.198 123.623 120.570 -0.241 0.000 2.330 246 I HA 0.300 4.469 4.170 -0.000 0.000 0.289 246 I C -0.453 175.559 176.117 -0.176 0.000 1.001 246 I CA -0.222 60.981 61.300 -0.162 0.000 1.193 246 I CB 1.087 39.028 38.000 -0.098 0.000 1.345 246 I HN 0.548 nan 8.210 nan 0.000 0.461 247 D N 7.037 127.350 120.400 -0.145 0.000 2.365 247 D HA 0.211 4.850 4.640 -0.000 0.000 0.237 247 D C -0.608 175.643 176.300 -0.082 0.000 1.190 247 D CA -0.156 53.779 54.000 -0.109 0.000 0.867 247 D CB 1.006 41.775 40.800 -0.052 0.000 1.050 247 D HN 0.149 nan 8.370 nan 0.000 0.491 248 V N 3.658 123.533 119.914 -0.065 0.000 2.364 248 V HA 0.354 4.473 4.120 -0.000 0.000 0.272 248 V C 0.705 176.785 176.094 -0.023 0.000 1.036 248 V CA -0.357 61.915 62.300 -0.047 0.000 0.880 248 V CB 0.842 32.655 31.823 -0.016 0.000 0.991 248 V HN 0.531 nan 8.190 nan 0.000 0.460 249 S N 3.442 119.125 115.700 -0.028 0.000 2.855 249 S HA 0.933 5.403 4.470 -0.000 0.000 0.308 249 S C -0.198 174.408 174.600 0.010 0.000 1.077 249 S CA 0.185 58.415 58.200 0.051 0.000 0.896 249 S CB 2.013 65.329 63.200 0.193 0.000 1.339 249 S HN 1.121 nan 8.310 nan 0.000 0.602 250 S N -0.965 114.817 115.700 0.136 0.000 2.611 250 S HA 0.736 5.205 4.470 -0.000 0.000 0.268 250 S C 0.067 174.848 174.600 0.301 0.000 1.156 250 S CA 0.045 58.307 58.200 0.105 0.000 0.817 250 S CB 0.447 63.713 63.200 0.110 0.000 1.122 250 S HN 2.313 nan 8.310 nan 0.000 0.466 251 G N 0.006 109.005 108.800 0.332 0.000 2.796 251 G HA2 0.350 4.310 3.960 -0.000 0.000 0.226 251 G HA3 0.350 4.310 3.960 -0.000 0.000 0.226 251 G C 0.974 176.046 174.900 0.286 0.000 1.381 251 G CA 0.931 46.251 45.100 0.367 0.000 0.867 251 G HN 2.697 nan 8.290 nan 0.000 0.552 252 G N -2.464 106.423 108.800 0.145 0.000 2.259 252 G HA2 -0.026 3.933 3.960 -0.000 0.000 0.217 252 G HA3 -0.026 3.933 3.960 -0.000 0.000 0.217 252 G C 1.408 176.236 174.900 -0.120 0.000 1.001 252 G CA 1.089 46.196 45.100 0.011 0.000 0.627 252 G HN 1.926 nan 8.290 nan 0.000 0.501 253 L N 0.388 121.532 121.223 -0.130 0.000 2.027 253 L HA 0.541 4.881 4.340 -0.000 0.000 0.206 253 L C 0.975 177.727 176.870 -0.196 0.000 1.074 253 L CA 1.974 56.623 54.840 -0.318 0.000 0.745 253 L CB -0.088 41.725 42.059 -0.409 0.000 0.898 253 L HN 0.412 nan 8.230 nan 0.000 0.433 254 L N -2.021 119.147 121.223 -0.092 0.000 2.415 254 L HA 0.388 4.728 4.340 -0.000 0.000 0.256 254 L C 0.090 176.951 176.870 -0.015 0.000 1.010 254 L CA -0.343 54.461 54.840 -0.060 0.000 0.826 254 L CB 1.268 43.300 42.059 -0.045 0.000 1.405 254 L HN -0.038 nan 8.230 nan 0.000 0.410 255 N N 1.111 119.805 118.700 -0.010 0.000 2.447 255 N HA 0.479 5.219 4.740 -0.000 0.000 0.263 255 N C -0.523 174.991 175.510 0.006 0.000 1.226 255 N CA 0.324 53.375 53.050 0.001 0.000 0.906 255 N CB 0.416 38.907 38.487 0.005 0.000 1.060 255 N HN 0.515 nan 8.380 nan 0.000 0.468 256 V N -1.605 118.309 119.914 -0.001 0.000 3.012 256 V HA 0.566 4.685 4.120 -0.000 0.000 0.307 256 V C -1.257 174.801 176.094 -0.059 0.000 1.166 256 V CA -1.381 60.915 62.300 -0.006 0.000 0.974 256 V CB 2.144 33.990 31.823 0.039 0.000 1.040 256 V HN 0.630 nan 8.190 nan 0.000 0.428 257 D N 2.778 123.143 120.400 -0.059 0.000 2.264 257 D HA 0.653 5.293 4.640 -0.000 0.000 0.250 257 D C -0.488 175.714 176.300 -0.163 0.000 1.113 257 D CA 0.340 54.286 54.000 -0.090 0.000 0.871 257 D CB 2.053 42.823 40.800 -0.050 0.000 1.167 257 D HN 0.593 nan 8.370 nan 0.000 0.447 258 I N 1.898 122.332 120.570 -0.228 0.000 2.498 258 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 258 I C 0.132 176.123 176.117 -0.211 0.000 1.032 258 I CA -1.006 60.081 61.300 -0.354 0.000 1.073 258 I CB 1.880 39.567 38.000 -0.522 0.000 1.251 258 I HN 0.080 nan 8.210 nan 0.000 0.426 259 N N 7.081 125.716 118.700 -0.108 0.000 2.431 259 N HA 0.249 4.988 4.740 -0.000 0.000 0.265 259 N C -1.203 174.222 175.510 -0.142 0.000 1.184 259 N CA 0.253 53.292 53.050 -0.019 0.000 0.943 259 N CB 0.354 38.924 38.487 0.138 0.000 1.080 259 N HN 0.452 nan 8.380 nan 0.000 0.477 260 L N 4.813 125.900 121.223 -0.227 0.000 2.295 260 L HA 0.497 4.837 4.340 -0.000 0.000 0.285 260 L C -0.685 176.072 176.870 -0.189 0.000 1.035 260 L CA -1.010 53.520 54.840 -0.518 0.000 0.806 260 L CB 0.472 42.240 42.059 -0.484 0.000 1.214 260 L HN 0.602 nan 8.230 nan 0.000 0.426 261 Y N 1.971 122.158 120.300 -0.187 0.000 2.677 261 Y HA 0.562 5.111 4.550 -0.001 0.000 0.334 261 Y C -3.060 172.904 175.900 0.106 0.000 1.196 261 Y CA -3.210 54.880 58.100 -0.016 0.000 1.059 261 Y CB 0.367 38.838 38.460 0.018 0.000 1.315 261 Y HN 0.273 nan 8.280 nan 0.000 0.455 262 P HA 0.239 nan 4.420 nan 0.000 0.263 262 P C 0.689 178.161 177.300 0.287 0.000 1.195 262 P CA 2.141 65.383 63.100 0.237 0.000 0.762 262 P CB 0.620 32.436 31.700 0.193 0.000 0.799 263 G N 3.072 111.981 108.800 0.182 0.000 2.147 263 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.244 263 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.244 263 G C 0.638 175.564 174.900 0.044 0.000 1.005 263 G CA 0.454 45.620 45.100 0.110 0.000 0.713 263 G HN 0.685 nan 8.290 nan 0.000 0.515 264 Y N -1.430 118.668 120.300 -0.337 0.000 2.569 264 Y HA 0.202 4.752 4.550 -0.000 0.000 0.293 264 Y C 2.095 177.870 175.900 -0.209 0.000 1.144 264 Y CA 1.553 59.275 58.100 -0.631 0.000 1.321 264 Y CB 0.093 37.904 38.460 -1.081 0.000 0.982 264 Y HN 0.410 nan 8.280 nan 0.000 0.558 265 Q N -0.111 119.337 119.800 -0.587 0.000 2.247 265 Q HA 0.135 4.475 4.340 -0.000 0.000 0.211 265 Q C 1.779 177.696 176.000 -0.139 0.000 0.861 265 Q CA 0.068 55.690 55.803 -0.301 0.000 0.949 265 Q CB 0.765 29.303 28.738 -0.334 0.000 1.115 265 Q HN 0.435 nan 8.270 nan 0.000 0.507 266 V N 1.116 120.949 119.914 -0.136 0.000 2.427 266 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 266 V C 1.965 178.018 176.094 -0.068 0.000 1.051 266 V CA 1.705 63.967 62.300 -0.063 0.000 1.048 266 V CB -0.261 31.551 31.823 -0.018 0.000 0.666 266 V HN 0.297 nan 8.190 nan 0.000 0.456 267 K N -0.879 119.437 120.400 -0.141 0.000 2.147 267 K HA -0.165 4.154 4.320 -0.000 0.000 0.205 267 K C 2.119 178.653 176.600 -0.110 0.000 1.049 267 K CA 1.533 57.734 56.287 -0.144 0.000 0.936 267 K CB -0.287 32.103 32.500 -0.184 0.000 0.722 267 K HN 0.488 nan 8.250 nan 0.000 0.446 268 Y N 0.698 120.984 120.300 -0.022 0.000 2.200 268 Y HA -0.147 4.403 4.550 -0.001 0.000 0.290 268 Y C 2.497 178.371 175.900 -0.043 0.000 1.137 268 Y CA 0.833 58.910 58.100 -0.039 0.000 1.163 268 Y CB -0.841 37.584 38.460 -0.059 0.000 0.988 268 Y HN 0.048 nan 8.280 nan 0.000 0.518 269 A N -0.014 122.865 122.820 0.099 0.000 1.902 269 A HA -0.233 4.086 4.320 -0.000 0.000 0.217 269 A C 2.238 179.830 177.584 0.012 0.000 1.181 269 A CA 1.838 53.894 52.037 0.031 0.000 0.623 269 A CB -0.717 18.283 19.000 0.000 0.000 0.818 269 A HN 0.516 nan 8.150 nan 0.000 0.443 270 E N -0.776 119.429 120.200 0.008 0.000 2.072 270 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 270 E C 1.983 178.587 176.600 0.008 0.000 0.985 270 E CA 1.598 57.998 56.400 0.001 0.000 0.801 270 E CB -0.140 29.557 29.700 -0.004 0.000 0.750 270 E HN 0.548 nan 8.360 nan 0.000 0.452 271 T N 1.279 115.846 114.554 0.021 0.000 2.684 271 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 271 T C 1.904 176.616 174.700 0.020 0.000 1.036 271 T CA 1.405 63.521 62.100 0.026 0.000 1.148 271 T CB -0.206 68.692 68.868 0.050 0.000 0.863 271 T HN 0.180 nan 8.240 nan 0.000 0.436 272 I N 0.756 121.340 120.570 0.024 0.000 2.226 272 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 272 I C 2.599 178.712 176.117 -0.007 0.000 1.100 272 I CA 1.265 62.569 61.300 0.006 0.000 1.374 272 I CB -0.268 37.732 38.000 0.001 0.000 1.057 272 I HN 0.191 nan 8.210 nan 0.000 0.413 273 K N 0.955 121.350 120.400 -0.009 0.000 2.026 273 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 273 K C 2.413 179.006 176.600 -0.011 0.000 1.048 273 K CA 1.488 57.765 56.287 -0.017 0.000 0.929 273 K CB 0.090 32.579 32.500 -0.019 0.000 0.713 273 K HN -0.001 nan 8.250 nan 0.000 0.439 274 K N 0.306 120.702 120.400 -0.005 0.000 2.031 274 K HA 0.048 4.368 4.320 -0.000 0.000 0.205 274 K C 2.241 178.839 176.600 -0.004 0.000 1.049 274 K CA 1.340 57.624 56.287 -0.004 0.000 0.939 274 K CB -0.360 32.139 32.500 -0.001 0.000 0.717 274 K HN 0.342 nan 8.250 nan 0.000 0.438 275 R N -0.203 120.295 120.500 -0.002 0.000 2.092 275 R HA 0.026 4.365 4.340 -0.000 0.000 0.231 275 R C 2.383 178.679 176.300 -0.006 0.000 1.119 275 R CA 1.620 57.717 56.100 -0.004 0.000 0.970 275 R CB -0.449 29.849 30.300 -0.003 0.000 0.864 275 R HN 0.342 nan 8.270 nan 0.000 0.440 276 C N -0.458 118.837 119.300 -0.008 0.000 2.780 276 C HA 0.220 4.680 4.460 -0.000 0.000 0.267 276 C C 0.475 175.459 174.990 -0.010 0.000 1.266 276 C CA -0.713 58.300 59.018 -0.009 0.000 1.709 276 C CB -1.000 26.734 27.740 -0.010 0.000 1.975 276 C HN 0.541 nan 8.230 nan 0.000 0.582 277 N N 0.508 119.201 118.700 -0.011 0.000 2.746 277 N HA -0.180 4.559 4.740 -0.000 0.000 0.250 277 N C -0.839 174.663 175.510 -0.015 0.000 1.055 277 N CA 0.511 53.555 53.050 -0.011 0.000 0.699 277 N CB -1.105 37.378 38.487 -0.007 0.000 0.919 277 N HN 0.733 nan 8.380 nan 0.000 0.548 278 I N -0.400 120.157 120.570 -0.022 0.000 2.865 278 I HA 0.353 4.523 4.170 -0.000 0.000 0.302 278 I C -0.296 175.792 176.117 -0.049 0.000 1.140 278 I CA -0.970 60.310 61.300 -0.033 0.000 1.021 278 I CB 1.252 39.231 38.000 -0.036 0.000 1.233 278 I HN -0.038 nan 8.210 nan 0.000 0.427 279 K N 3.399 123.760 120.400 -0.066 0.000 2.355 279 K HA 0.326 4.645 4.320 -0.000 0.000 0.270 279 K C -0.478 176.043 176.600 -0.133 0.000 1.003 279 K CA 0.021 56.252 56.287 -0.093 0.000 0.957 279 K CB 0.652 33.086 32.500 -0.110 0.000 0.939 279 K HN 0.675 nan 8.250 nan 0.000 0.482 280 T N -2.002 112.478 114.554 -0.123 0.000 2.906 280 T HA 0.474 4.823 4.350 -0.000 0.000 0.295 280 T C -0.502 174.115 174.700 -0.138 0.000 1.075 280 T CA -1.073 60.947 62.100 -0.133 0.000 1.005 280 T CB 1.676 70.497 68.868 -0.078 0.000 1.136 280 T HN 0.500 nan 8.240 nan 0.000 0.498 281 S N 0.413 116.028 115.700 -0.142 0.000 2.503 281 S HA 0.823 5.293 4.470 -0.000 0.000 0.301 281 S C -0.306 174.255 174.600 -0.065 0.000 1.087 281 S CA -0.849 57.290 58.200 -0.102 0.000 1.042 281 S CB 1.330 64.464 63.200 -0.111 0.000 1.043 281 S HN 1.371 nan 8.310 nan 0.000 0.489 282 A N 1.931 124.723 122.820 -0.048 0.000 2.324 282 A HA 0.893 5.213 4.320 -0.000 0.000 0.330 282 A C -0.545 177.014 177.584 -0.043 0.000 1.165 282 A CA -0.911 51.102 52.037 -0.041 0.000 0.813 282 A CB 1.334 20.315 19.000 -0.032 0.000 1.197 282 A HN 1.523 nan 8.150 nan 0.000 0.484 283 V N 0.631 120.514 119.914 -0.051 0.000 3.048 283 V HA 0.831 4.951 4.120 -0.000 0.000 0.303 283 V C -0.280 175.766 176.094 -0.080 0.000 1.214 283 V CA 0.794 63.069 62.300 -0.042 0.000 0.984 283 V CB 2.154 33.972 31.823 -0.008 0.000 1.054 283 V HN 2.441 nan 8.190 nan 0.000 0.430 284 G N 4.755 113.541 108.800 -0.024 0.000 2.951 284 G HA2 0.187 4.146 3.960 -0.000 0.000 0.508 284 G HA3 0.187 4.146 3.960 -0.000 0.000 0.508 284 G C -0.382 174.621 174.900 0.171 0.000 1.203 284 G CA -0.327 44.797 45.100 0.039 0.000 1.209 284 G HN 1.789 nan 8.290 nan 0.000 0.552 285 L N -0.109 121.227 121.223 0.187 0.000 3.843 285 L HA -0.216 4.124 4.340 -0.000 0.000 0.411 285 L C 0.719 177.652 176.870 0.105 0.000 1.205 285 L CA 0.677 55.604 54.840 0.145 0.000 0.945 285 L CB -1.055 41.102 42.059 0.164 0.000 1.929 285 L HN 0.640 nan 8.230 nan 0.000 0.934 286 I N -0.130 120.477 120.570 0.061 0.000 2.325 286 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 286 I C 1.402 177.531 176.117 0.020 0.000 1.019 286 I CA 0.700 62.025 61.300 0.043 0.000 1.302 286 I CB 1.329 39.329 38.000 0.001 0.000 1.401 286 I HN 0.245 nan 8.210 nan 0.000 0.485 287 T N -0.729 113.882 114.554 0.095 0.000 2.993 287 T HA 0.099 4.449 4.350 -0.000 0.000 0.260 287 T C 0.615 175.545 174.700 0.384 0.000 0.939 287 T CA 0.022 62.215 62.100 0.154 0.000 0.886 287 T CB 0.169 69.127 68.868 0.150 0.000 1.209 287 T HN 0.555 nan 8.240 nan 0.000 0.518 288 T N -0.250 114.502 114.554 0.329 0.000 2.902 288 T HA 0.429 4.779 4.350 -0.000 0.000 0.283 288 T C 1.013 175.981 174.700 0.446 0.000 1.009 288 T CA -0.641 61.669 62.100 0.350 0.000 1.051 288 T CB 2.275 71.254 68.868 0.185 0.000 0.999 288 T HN 0.162 nan 8.240 nan 0.000 0.474 289 Q N 0.648 120.628 119.800 0.298 0.000 2.152 289 Q HA -0.240 4.099 4.340 -0.000 0.000 0.206 289 Q C 1.988 178.078 176.000 0.150 0.000 0.985 289 Q CA 2.113 58.018 55.803 0.170 0.000 0.863 289 Q CB -0.089 28.554 28.738 -0.159 0.000 0.904 289 Q HN 0.943 nan 8.270 nan 0.000 0.422 290 E N -0.240 120.027 120.200 0.111 0.000 2.031 290 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 290 E C 2.005 178.662 176.600 0.094 0.000 0.994 290 E CA 1.206 57.655 56.400 0.082 0.000 0.800 290 E CB -0.175 29.564 29.700 0.066 0.000 0.752 290 E HN 0.380 nan 8.360 nan 0.000 0.447 291 L N 0.874 122.167 121.223 0.117 0.000 2.046 291 L HA -0.061 4.278 4.340 -0.000 0.000 0.208 291 L C 2.264 179.195 176.870 0.102 0.000 1.077 291 L CA 2.202 57.104 54.840 0.104 0.000 0.747 291 L CB -0.849 41.276 42.059 0.110 0.000 0.896 291 L HN 0.219 nan 8.230 nan 0.000 0.432 292 A N -0.711 122.196 122.820 0.144 0.000 1.908 292 A HA -0.245 4.074 4.320 -0.000 0.000 0.218 292 A C 2.168 179.807 177.584 0.091 0.000 1.181 292 A CA 1.955 54.068 52.037 0.127 0.000 0.627 292 A CB -0.654 18.485 19.000 0.232 0.000 0.818 292 A HN 0.630 nan 8.150 nan 0.000 0.445 293 E N -0.821 119.433 120.200 0.090 0.000 2.072 293 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 293 E C 2.106 178.730 176.600 0.040 0.000 0.985 293 E CA 0.930 57.359 56.400 0.050 0.000 0.801 293 E CB -0.152 29.570 29.700 0.036 0.000 0.750 293 E HN 0.666 nan 8.360 nan 0.000 0.452 294 E N 1.386 121.615 120.200 0.047 0.000 2.051 294 E HA -0.201 4.148 4.350 -0.000 0.000 0.192 294 E C 2.088 178.707 176.600 0.032 0.000 0.991 294 E CA 0.961 57.384 56.400 0.038 0.000 0.799 294 E CB -0.139 29.586 29.700 0.043 0.000 0.748 294 E HN 0.265 nan 8.360 nan 0.000 0.449 295 I N 0.764 121.355 120.570 0.035 0.000 2.163 295 I HA -0.326 3.843 4.170 -0.000 0.000 0.243 295 I C 2.628 178.755 176.117 0.017 0.000 1.085 295 I CA 1.041 62.355 61.300 0.024 0.000 1.347 295 I CB -0.245 37.768 38.000 0.022 0.000 1.044 295 I HN 0.116 nan 8.210 nan 0.000 0.408 296 L N -0.614 120.621 121.223 0.019 0.000 2.072 296 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 296 L C 2.576 179.455 176.870 0.014 0.000 1.079 296 L CA 1.102 55.950 54.840 0.014 0.000 0.752 296 L CB -0.455 41.614 42.059 0.016 0.000 0.906 296 L HN 0.122 nan 8.230 nan 0.000 0.436 297 S N -0.443 115.268 115.700 0.017 0.000 2.414 297 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 297 S C 1.460 176.069 174.600 0.015 0.000 1.022 297 S CA 0.874 59.084 58.200 0.017 0.000 0.958 297 S CB -0.329 62.882 63.200 0.019 0.000 0.797 297 S HN 0.455 nan 8.310 nan 0.000 0.493 298 N N 0.932 119.641 118.700 0.015 0.000 2.461 298 N HA 0.059 4.799 4.740 -0.000 0.000 0.188 298 N C -0.568 174.947 175.510 0.009 0.000 1.134 298 N CA 0.035 53.092 53.050 0.012 0.000 0.878 298 N CB 0.119 38.615 38.487 0.014 0.000 0.972 298 N HN 0.321 nan 8.380 nan 0.000 0.456 299 E N -0.719 119.486 120.200 0.007 0.000 2.513 299 E HA -0.273 4.077 4.350 -0.000 0.000 0.257 299 E C 0.364 176.964 176.600 -0.001 0.000 1.098 299 E CA 0.115 56.517 56.400 0.003 0.000 0.752 299 E CB -0.919 28.783 29.700 0.003 0.000 1.324 299 E HN 0.504 nan 8.360 nan 0.000 0.403 300 R N -0.098 120.402 120.500 0.000 0.000 2.161 300 R HA 0.282 4.622 4.340 -0.000 0.000 0.213 300 R C 0.870 177.164 176.300 -0.010 0.000 1.055 300 R CA 1.131 57.229 56.100 -0.003 0.000 0.996 300 R CB 0.468 30.769 30.300 0.001 0.000 0.901 300 R HN 0.204 nan 8.270 nan 0.000 0.456 301 A N 0.005 122.817 122.820 -0.013 0.000 2.599 301 A HA 0.325 4.645 4.320 -0.000 0.000 0.290 301 A C -1.203 176.366 177.584 -0.025 0.000 1.101 301 A CA -0.770 51.251 52.037 -0.026 0.000 0.674 301 A CB 1.323 20.305 19.000 -0.030 0.000 1.277 301 A HN 0.005 nan 8.150 nan 0.000 0.419 302 D N -0.483 119.893 120.400 -0.040 0.000 2.301 302 D HA 0.316 4.955 4.640 -0.000 0.000 0.206 302 D C 0.027 176.314 176.300 -0.022 0.000 0.979 302 D CA 0.826 54.807 54.000 -0.032 0.000 0.874 302 D CB 0.258 41.028 40.800 -0.049 0.000 0.968 302 D HN 0.355 nan 8.370 nan 0.000 0.510 303 L N 0.543 121.745 121.223 -0.035 0.000 2.388 303 L HA 0.532 4.871 4.340 -0.000 0.000 0.264 303 L C -1.086 175.769 176.870 -0.024 0.000 0.998 303 L CA -1.071 53.758 54.840 -0.018 0.000 0.817 303 L CB 2.926 44.975 42.059 -0.015 0.000 1.338 303 L HN -0.279 nan 8.230 nan 0.000 0.414 304 V N 1.672 121.573 119.914 -0.020 0.000 2.417 304 V HA 0.642 4.762 4.120 -0.000 0.000 0.291 304 V C 0.092 176.147 176.094 -0.064 0.000 1.024 304 V CA -0.493 61.782 62.300 -0.042 0.000 0.861 304 V CB 1.638 33.437 31.823 -0.040 0.000 0.985 304 V HN 0.826 nan 8.190 nan 0.000 0.436 305 A N 6.547 129.330 122.820 -0.061 0.000 2.292 305 A HA 0.869 5.188 4.320 -0.000 0.000 0.319 305 A C -0.780 176.743 177.584 -0.102 0.000 1.206 305 A CA -0.479 51.523 52.037 -0.059 0.000 0.835 305 A CB 0.582 19.572 19.000 -0.017 0.000 1.164 305 A HN 0.797 nan 8.150 nan 0.000 0.505 306 L N 3.037 124.175 121.223 -0.142 0.000 2.333 306 L HA 0.572 4.912 4.340 -0.000 0.000 0.280 306 L C 1.094 177.913 176.870 -0.084 0.000 1.004 306 L CA -0.476 54.252 54.840 -0.186 0.000 0.820 306 L CB 2.018 43.840 42.059 -0.395 0.000 1.247 306 L HN 0.908 nan 8.230 nan 0.000 0.416 307 G N 1.746 110.525 108.800 -0.034 0.000 2.534 307 G HA2 0.072 4.032 3.960 -0.000 0.000 0.224 307 G HA3 0.072 4.032 3.960 -0.000 0.000 0.224 307 G C 1.222 176.139 174.900 0.028 0.000 1.822 307 G CA -0.127 44.989 45.100 0.026 0.000 0.805 307 G HN 0.554 nan 8.290 nan 0.000 0.649 308 R N 0.303 120.827 120.500 0.041 0.000 2.120 308 R HA -0.030 4.309 4.340 -0.000 0.000 0.234 308 R C 2.376 178.698 176.300 0.038 0.000 1.123 308 R CA 1.410 57.542 56.100 0.053 0.000 0.975 308 R CB -0.152 30.183 30.300 0.059 0.000 0.866 308 R HN 0.407 nan 8.270 nan 0.000 0.446 309 E N 1.063 121.264 120.200 0.002 0.000 2.118 309 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 309 E C 1.594 178.197 176.600 0.005 0.000 0.992 309 E CA 1.238 57.636 56.400 -0.003 0.000 0.804 309 E CB -0.132 29.515 29.700 -0.088 0.000 0.741 309 E HN 0.289 nan 8.360 nan 0.000 0.458 310 L N -0.079 121.121 121.223 -0.037 0.000 2.395 310 L HA -0.025 4.315 4.340 -0.000 0.000 0.218 310 L C 2.115 179.005 176.870 0.034 0.000 1.130 310 L CA 0.185 55.023 54.840 -0.004 0.000 0.826 310 L CB -0.165 41.872 42.059 -0.037 0.000 0.941 310 L HN 0.218 nan 8.230 nan 0.000 0.451 311 L N -0.099 121.160 121.223 0.060 0.000 2.044 311 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 311 L C 2.776 179.690 176.870 0.075 0.000 1.075 311 L CA 1.371 56.267 54.840 0.093 0.000 0.747 311 L CB -0.461 41.668 42.059 0.117 0.000 0.903 311 L HN 0.376 nan 8.230 nan 0.000 0.435 312 R N -0.502 120.041 120.500 0.072 0.000 2.200 312 R HA -0.013 4.327 4.340 -0.000 0.000 0.208 312 R C 0.649 176.992 176.300 0.072 0.000 1.033 312 R CA 0.786 56.927 56.100 0.069 0.000 1.000 312 R CB -0.211 30.133 30.300 0.073 0.000 0.906 312 R HN 0.138 nan 8.270 nan 0.000 0.462 313 N N 0.957 119.716 118.700 0.098 0.000 2.752 313 N HA 0.194 4.933 4.740 -0.000 0.000 0.260 313 N C -2.191 173.408 175.510 0.148 0.000 1.562 313 N CA -2.302 50.841 53.050 0.155 0.000 0.788 313 N CB 1.468 40.114 38.487 0.264 0.000 1.192 313 N HN -0.091 nan 8.380 nan 0.000 0.503 314 P HA -0.066 nan 4.420 nan 0.000 0.223 314 P C 0.183 177.624 177.300 0.235 0.000 1.151 314 P CA 0.908 64.052 63.100 0.072 0.000 0.787 314 P CB 0.109 31.788 31.700 -0.034 0.000 0.788 315 Y N -2.516 117.749 120.300 -0.059 0.000 2.583 315 Y HA 0.150 4.700 4.550 -0.000 0.000 0.294 315 Y C 1.871 177.460 175.900 -0.519 0.000 1.170 315 Y CA -1.877 56.053 58.100 -0.283 0.000 1.265 315 Y CB -1.578 36.683 38.460 -0.330 0.000 1.119 315 Y HN -0.012 nan 8.280 nan 0.000 0.522 316 W N 0.393 121.575 121.300 -0.198 0.000 2.290 316 W HA -0.321 4.338 4.660 -0.000 0.000 0.318 316 W C 1.675 178.064 176.519 -0.217 0.000 1.248 316 W CA 2.727 59.998 57.345 -0.124 0.000 1.263 316 W CB -0.236 29.215 29.460 -0.014 0.000 1.147 316 W HN -0.091 nan 8.180 nan 0.000 0.494 317 V N 1.014 121.023 119.914 0.159 0.000 2.343 317 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 317 V C 2.319 178.018 176.094 -0.658 0.000 1.051 317 V CA 1.993 64.226 62.300 -0.111 0.000 1.036 317 V CB -1.136 30.671 31.823 -0.026 0.000 0.654 317 V HN 0.280 nan 8.190 nan 0.000 0.451 318 L N -0.313 120.489 121.223 -0.702 0.000 2.081 318 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 318 L C 2.484 179.073 176.870 -0.468 0.000 1.080 318 L CA 2.136 56.425 54.840 -0.918 0.000 0.754 318 L CB -1.039 40.238 42.059 -1.303 0.000 0.893 318 L HN 0.486 nan 8.230 nan 0.000 0.433 319 H N -1.079 117.860 119.070 -0.218 0.000 2.489 319 H HA -0.112 4.444 4.556 -0.000 0.000 0.293 319 H C 2.266 177.528 175.328 -0.109 0.000 1.066 319 H CA 1.289 57.311 56.048 -0.042 0.000 1.305 319 H CB 0.011 29.716 29.762 -0.094 0.000 1.386 319 H HN 0.456 nan 8.280 nan 0.000 0.551 320 T N -1.664 112.774 114.554 -0.195 0.000 3.088 320 T HA -0.070 4.280 4.350 -0.000 0.000 0.259 320 T C 0.306 175.076 174.700 0.117 0.000 1.122 320 T CA -0.125 61.913 62.100 -0.102 0.000 1.095 320 T CB -0.269 68.504 68.868 -0.158 0.000 0.930 320 T HN 0.053 nan 8.240 nan 0.000 0.508 321 Y N 2.797 123.187 120.300 0.150 0.000 2.336 321 Y HA 0.374 4.924 4.550 -0.001 0.000 0.331 321 Y C 1.965 178.056 175.900 0.318 0.000 1.211 321 Y CA -0.789 57.380 58.100 0.115 0.000 1.346 321 Y CB 1.023 39.532 38.460 0.081 0.000 1.271 321 Y HN 0.221 nan 8.280 nan 0.000 0.538 322 T N -3.040 111.744 114.554 0.383 0.000 3.069 322 T HA 0.226 4.576 4.350 -0.000 0.000 0.252 322 T C 0.156 175.010 174.700 0.256 0.000 1.053 322 T CA 0.214 62.530 62.100 0.361 0.000 0.964 322 T CB -0.279 68.722 68.868 0.222 0.000 1.005 322 T HN 0.459 nan 8.240 nan 0.000 0.532 323 S N 0.740 116.422 115.700 -0.029 0.000 2.549 323 S HA 0.435 4.905 4.470 -0.000 0.000 0.280 323 S C 0.805 174.868 174.600 -0.895 0.000 1.109 323 S CA -0.916 56.981 58.200 -0.505 0.000 0.905 323 S CB 2.395 65.444 63.200 -0.251 0.000 1.081 323 S HN 0.305 nan 8.310 nan 0.000 0.477 324 K N 0.913 120.501 120.400 -1.353 0.000 2.211 324 K HA -0.114 4.205 4.320 -0.000 0.000 0.204 324 K C 0.790 177.230 176.600 -0.267 0.000 1.047 324 K CA 1.768 57.529 56.287 -0.877 0.000 0.935 324 K CB -0.367 31.779 32.500 -0.589 0.000 0.728 324 K HN 0.582 nan 8.250 nan 0.000 0.452 325 E N 1.368 121.420 120.200 -0.246 0.000 2.338 325 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 325 E C 1.022 177.535 176.600 -0.144 0.000 1.007 325 E CA 1.065 57.376 56.400 -0.148 0.000 0.849 325 E CB -0.001 29.611 29.700 -0.146 0.000 0.774 325 E HN 0.410 nan 8.360 nan 0.000 0.506 326 D N -0.978 119.311 120.400 -0.184 0.000 2.347 326 D HA -0.053 4.587 4.640 -0.000 0.000 0.213 326 D C -0.099 176.058 176.300 -0.238 0.000 0.985 326 D CA 0.280 54.031 54.000 -0.416 0.000 0.879 326 D CB 0.022 40.269 40.800 -0.922 0.000 0.919 326 D HN 0.145 nan 8.370 nan 0.000 0.526 327 W N 1.380 122.589 121.300 -0.150 0.000 2.283 327 W HA 0.285 4.945 4.660 -0.000 0.000 0.341 327 W C -1.832 174.649 176.519 -0.064 0.000 1.206 327 W CA -2.001 55.347 57.345 0.005 0.000 1.294 327 W CB -0.338 29.189 29.460 0.110 0.000 1.154 327 W HN -0.252 nan 8.180 nan 0.000 0.613 328 P HA -0.087 nan 4.420 nan 0.000 0.264 328 P C 0.734 178.029 177.300 -0.009 0.000 1.183 328 P CA 0.158 63.218 63.100 -0.067 0.000 0.763 328 P CB 0.730 32.247 31.700 -0.305 0.000 0.807 329 K N 3.240 123.611 120.400 -0.049 0.000 2.074 329 K HA -0.254 4.065 4.320 -0.000 0.000 0.209 329 K C 1.621 178.219 176.600 -0.003 0.000 1.048 329 K CA 1.942 58.218 56.287 -0.018 0.000 0.926 329 K CB -0.483 31.995 32.500 -0.037 0.000 0.713 329 K HN 0.352 nan 8.250 nan 0.000 0.444 330 Q N -1.313 118.437 119.800 -0.084 0.000 2.297 330 Q HA -0.123 4.217 4.340 -0.000 0.000 0.208 330 Q C 0.776 176.907 176.000 0.218 0.000 0.981 330 Q CA 1.240 57.026 55.803 -0.028 0.000 0.876 330 Q CB -0.050 28.585 28.738 -0.171 0.000 0.921 330 Q HN 0.395 nan 8.270 nan 0.000 0.446 331 Y N -0.595 119.790 120.300 0.143 0.000 2.467 331 Y HA 0.240 4.790 4.550 -0.000 0.000 0.250 331 Y C 1.301 177.257 175.900 0.093 0.000 1.155 331 Y CA -0.822 57.390 58.100 0.187 0.000 1.249 331 Y CB 0.025 38.719 38.460 0.390 0.000 1.146 331 Y HN 0.166 nan 8.280 nan 0.000 0.524 332 E N 0.380 120.698 120.200 0.197 0.000 2.130 332 E HA -0.212 4.137 4.350 -0.000 0.000 0.196 332 E C 1.672 178.265 176.600 -0.013 0.000 0.998 332 E CA 0.921 57.354 56.400 0.054 0.000 0.806 332 E CB 0.177 29.894 29.700 0.027 0.000 0.738 332 E HN 0.207 nan 8.360 nan 0.000 0.459 333 R N -0.338 120.175 120.500 0.023 0.000 2.285 333 R HA -0.028 4.312 4.340 -0.000 0.000 0.213 333 R C 1.570 177.841 176.300 -0.047 0.000 1.068 333 R CA 0.786 56.885 56.100 -0.001 0.000 1.004 333 R CB -0.321 29.990 30.300 0.019 0.000 0.873 333 R HN 0.101 nan 8.270 nan 0.000 0.467 334 A N 0.174 122.934 122.820 -0.099 0.000 2.308 334 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 334 A C 0.471 177.815 177.584 -0.401 0.000 1.216 334 A CA -0.582 51.340 52.037 -0.192 0.000 0.864 334 A CB -0.279 18.637 19.000 -0.140 0.000 0.902 334 A HN 0.198 nan 8.150 nan 0.000 0.499 335 F N 1.477 121.045 119.950 -0.637 0.000 2.572 335 F HA 0.429 4.956 4.527 -0.000 0.000 0.370 335 F C 0.362 175.958 175.800 -0.341 0.000 1.103 335 F CA 0.950 58.498 58.000 -0.755 0.000 1.286 335 F CB 0.248 38.842 39.000 -0.678 0.000 1.105 335 F HN 0.299 nan 8.300 nan 0.000 0.583 336 K N 0.000 119.696 120.400 -1.174 0.000 2.780 336 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 336 K CA 0.000 55.840 56.287 -0.745 0.000 0.838 336 K CB 0.000 32.273 32.500 -0.379 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543