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 1mwm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVFIDDGST NIKLQWQESD GTIKQHISPN SFKREWAVSF GDKKVFNYTL DATA SEQUENCE NGEQYSFDPI SPDXXXXTNI AWQYSDVNVV AVHHALLTSG LPVSEVDIVC DATA SEQUENCE TLPLTEYYDR NNQPNTENIE RKKANFRKKI TLNGGDTFTI KDVKVMPESI DATA SEQUENCE PAGYEVLQEL DELDSLLIID LGGTTLDISQ VMGKLSGISK IYGDSSLGVS DATA SEQUENCE LVTSAVKDAL SLARTKGSSY LADDIIIHRK DNNYLKQRIN DENKISIVTE DATA SEQUENCE AMNEALRKLE QRVLNTLNEF SGYTHVMVIG GGAELICDAV KKHTQIRDER DATA SEQUENCE FFKTNNSQYD LVNGMYLIGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 L N 5.224 126.463 121.223 0.025 0.000 2.325 2 L HA 0.907 5.247 4.340 0.000 0.000 0.281 2 L C -1.513 175.316 176.870 -0.067 0.000 1.004 2 L CA -0.837 53.958 54.840 -0.074 0.000 0.823 2 L CB 1.618 43.647 42.059 -0.050 0.000 1.236 2 L HN 0.683 nan 8.230 nan 0.000 0.415 3 V N 4.456 124.228 119.914 -0.237 0.000 2.487 3 V HA 0.405 4.525 4.120 0.000 0.000 0.298 3 V C -0.558 175.319 176.094 -0.362 0.000 1.028 3 V CA -0.535 61.685 62.300 -0.132 0.000 0.860 3 V CB 1.691 33.418 31.823 -0.160 0.000 0.991 3 V HN 0.433 nan 8.190 nan 0.000 0.427 4 F N 4.978 125.023 119.950 0.159 0.000 2.411 4 F HA 0.596 5.123 4.527 0.000 0.000 0.355 4 F C 0.307 176.165 175.800 0.096 0.000 1.117 4 F CA -0.476 57.595 58.000 0.118 0.000 1.139 4 F CB 0.906 40.017 39.000 0.186 0.000 1.120 4 F HN 0.243 nan 8.300 nan 0.000 0.493 5 I N 2.975 123.605 120.570 0.100 0.000 2.411 5 I HA 0.174 4.344 4.170 0.000 0.000 0.284 5 I C -0.820 175.346 176.117 0.081 0.000 1.012 5 I CA -0.677 60.662 61.300 0.064 0.000 1.119 5 I CB 1.529 39.485 38.000 -0.074 0.000 1.261 5 I HN 0.399 nan 8.210 nan 0.000 0.448 6 D N 6.831 127.296 120.400 0.108 0.000 2.479 6 D HA 0.073 4.713 4.640 0.000 0.000 0.218 6 D C -0.369 175.987 176.300 0.093 0.000 1.131 6 D CA -0.444 53.608 54.000 0.088 0.000 0.916 6 D CB 0.549 41.389 40.800 0.067 0.000 1.022 6 D HN 0.395 nan 8.370 nan 0.000 0.515 7 D N 2.169 122.645 120.400 0.128 0.000 2.517 7 D HA 0.284 4.924 4.640 0.000 0.000 0.220 7 D C 0.704 177.198 176.300 0.323 0.000 1.158 7 D CA -0.689 53.446 54.000 0.225 0.000 0.992 7 D CB 0.390 41.321 40.800 0.219 0.000 1.058 7 D HN 0.276 nan 8.370 nan 0.000 0.516 8 G N 0.149 109.052 108.800 0.172 0.000 2.537 8 G HA2 0.314 4.274 3.960 0.000 0.000 0.273 8 G HA3 0.314 4.274 3.960 0.000 0.000 0.273 8 G C 0.977 175.769 174.900 -0.180 0.000 1.189 8 G CA -0.528 44.608 45.100 0.059 0.000 0.881 8 G HN 0.340 nan 8.290 nan 0.000 0.535 9 S N -0.865 114.557 115.700 -0.463 0.000 2.607 9 S HA -0.003 4.467 4.470 0.000 0.000 0.224 9 S C 1.552 175.717 174.600 -0.725 0.000 0.969 9 S CA 1.148 58.645 58.200 -1.172 0.000 0.927 9 S CB 0.196 62.876 63.200 -0.868 0.000 0.772 9 S HN 0.435 nan 8.310 nan 0.000 0.533 10 T N 1.711 116.034 114.554 -0.385 0.000 3.087 10 T HA 0.277 4.627 4.350 0.000 0.000 0.237 10 T C 0.203 174.801 174.700 -0.170 0.000 0.990 10 T CA 0.132 62.081 62.100 -0.253 0.000 1.160 10 T CB -0.012 68.744 68.868 -0.186 0.000 0.923 10 T HN 0.306 nan 8.240 nan 0.000 0.442 11 N N 0.610 119.232 118.700 -0.131 0.000 2.260 11 N HA 0.469 5.209 4.740 0.000 0.000 0.293 11 N C -1.537 173.958 175.510 -0.025 0.000 1.058 11 N CA -0.415 52.594 53.050 -0.068 0.000 0.824 11 N CB 2.158 40.586 38.487 -0.100 0.000 1.551 11 N HN 0.169 nan 8.380 nan 0.000 0.475 12 I N 1.885 122.478 120.570 0.038 0.000 2.315 12 I HA 0.228 4.398 4.170 0.000 0.000 0.291 12 I C 0.035 176.165 176.117 0.021 0.000 1.006 12 I CA -0.360 60.986 61.300 0.077 0.000 1.265 12 I CB 0.762 38.850 38.000 0.148 0.000 1.387 12 I HN 0.117 nan 8.210 nan 0.000 0.475 13 K N 6.024 126.435 120.400 0.018 0.000 2.206 13 K HA 0.613 4.933 4.320 0.000 0.000 0.264 13 K C -1.210 175.509 176.600 0.199 0.000 0.967 13 K CA -0.491 55.822 56.287 0.043 0.000 0.844 13 K CB 1.587 33.996 32.500 -0.151 0.000 1.099 13 K HN 0.271 nan 8.250 nan 0.000 0.441 14 L N 2.295 123.720 121.223 0.338 0.000 2.334 14 L HA 0.507 4.847 4.340 0.000 0.000 0.273 14 L C -0.780 176.370 176.870 0.467 0.000 1.013 14 L CA -0.221 54.862 54.840 0.404 0.000 0.816 14 L CB 1.796 44.136 42.059 0.469 0.000 1.278 14 L HN 0.603 nan 8.230 nan 0.000 0.431 15 Q N 2.093 122.183 119.800 0.484 0.000 2.309 15 Q HA 0.617 4.957 4.340 0.000 0.000 0.273 15 Q C -2.029 174.305 176.000 0.556 0.000 1.040 15 Q CA -0.639 55.341 55.803 0.295 0.000 0.834 15 Q CB 2.215 31.014 28.738 0.102 0.000 1.345 15 Q HN 0.596 nan 8.270 nan 0.000 0.414 16 W N 1.454 122.802 121.300 0.081 0.000 2.982 16 W HA 0.466 5.126 4.660 0.000 0.000 0.344 16 W C -2.267 174.296 176.519 0.073 0.000 1.215 16 W CA -0.727 56.739 57.345 0.202 0.000 1.182 16 W CB 0.888 30.429 29.460 0.136 0.000 1.437 16 W HN 0.642 nan 8.180 nan 0.000 0.570 17 Q N 1.807 121.767 119.800 0.267 0.000 2.353 17 Q HA 0.315 4.655 4.340 0.000 0.000 0.268 17 Q C -0.232 175.892 176.000 0.206 0.000 1.045 17 Q CA -0.592 55.261 55.803 0.082 0.000 0.811 17 Q CB 1.990 30.872 28.738 0.240 0.000 1.305 17 Q HN 0.468 nan 8.270 nan 0.000 0.447 18 E N 0.871 121.126 120.200 0.091 0.000 2.342 18 E HA 0.051 4.401 4.350 0.000 0.000 0.257 18 E C 0.980 177.648 176.600 0.113 0.000 1.150 18 E CA 0.413 56.907 56.400 0.156 0.000 0.926 18 E CB 1.118 30.878 29.700 0.100 0.000 1.074 18 E HN 0.856 nan 8.360 nan 0.000 0.449 19 S N 0.813 116.575 115.700 0.104 0.000 2.370 19 S HA -0.216 4.254 4.470 0.000 0.000 0.226 19 S C 1.103 175.735 174.600 0.053 0.000 1.033 19 S CA 1.687 59.931 58.200 0.074 0.000 1.011 19 S CB -0.372 62.865 63.200 0.062 0.000 0.852 19 S HN 0.599 nan 8.310 nan 0.000 0.457 20 D N 0.981 121.407 120.400 0.043 0.000 2.371 20 D HA 0.216 4.856 4.640 0.000 0.000 0.234 20 D C 1.413 177.724 176.300 0.018 0.000 1.049 20 D CA 0.670 54.685 54.000 0.025 0.000 0.907 20 D CB -0.922 39.888 40.800 0.017 0.000 0.891 20 D HN 0.665 nan 8.370 nan 0.000 0.531 21 G N 0.142 108.958 108.800 0.028 0.000 2.205 21 G HA2 -0.302 3.658 3.960 0.000 0.000 0.261 21 G HA3 -0.302 3.658 3.960 0.000 0.000 0.261 21 G C 0.526 175.420 174.900 -0.011 0.000 0.980 21 G CA 0.602 45.716 45.100 0.022 0.000 0.632 21 G HN 0.814 nan 8.290 nan 0.000 0.533 22 T N -0.260 114.271 114.554 -0.038 0.000 2.901 22 T HA 0.592 4.942 4.350 0.000 0.000 0.301 22 T C 0.546 175.138 174.700 -0.180 0.000 1.012 22 T CA -0.354 61.688 62.100 -0.097 0.000 1.135 22 T CB 1.553 70.363 68.868 -0.098 0.000 0.936 22 T HN 0.486 nan 8.240 nan 0.000 0.539 23 I N 2.546 122.966 120.570 -0.251 0.000 2.325 23 I HA 0.348 4.518 4.170 0.000 0.000 0.291 23 I C 0.359 176.146 176.117 -0.549 0.000 1.019 23 I CA -0.868 60.179 61.300 -0.423 0.000 1.302 23 I CB 1.042 38.771 38.000 -0.452 0.000 1.401 23 I HN 0.456 nan 8.210 nan 0.000 0.485 24 K N 5.256 125.140 120.400 -0.860 0.000 2.138 24 K HA 0.523 4.843 4.320 0.000 0.000 0.263 24 K C -0.845 175.147 176.600 -1.013 0.000 0.965 24 K CA -0.529 55.122 56.287 -1.061 0.000 0.868 24 K CB 1.369 32.856 32.500 -1.689 0.000 1.083 24 K HN 0.434 nan 8.250 nan 0.000 0.443 25 Q N 1.142 120.560 119.800 -0.638 0.000 2.356 25 Q HA 0.381 4.721 4.340 0.000 0.000 0.270 25 Q C -1.477 174.530 176.000 0.010 0.000 1.058 25 Q CA -0.911 54.664 55.803 -0.379 0.000 0.802 25 Q CB 2.177 30.456 28.738 -0.764 0.000 1.303 25 Q HN 0.575 nan 8.270 nan 0.000 0.444 26 H N 1.271 120.479 119.070 0.231 0.000 2.961 26 H HA 0.675 5.231 4.556 0.000 0.000 0.371 26 H C -1.966 173.576 175.328 0.357 0.000 1.190 26 H CA -0.688 55.548 56.048 0.313 0.000 1.138 26 H CB 1.381 31.380 29.762 0.395 0.000 1.816 26 H HN 0.639 nan 8.280 nan 0.000 0.551 27 I N 3.099 123.465 120.570 -0.339 0.000 2.499 27 I HA 0.452 4.622 4.170 0.000 0.000 0.288 27 I C -1.321 174.536 176.117 -0.434 0.000 1.048 27 I CA -0.239 60.913 61.300 -0.247 0.000 1.062 27 I CB 1.355 39.315 38.000 -0.067 0.000 1.238 27 I HN 0.536 nan 8.210 nan 0.000 0.426 28 S N 8.664 124.241 115.700 -0.205 0.000 2.532 28 S HA 0.674 5.144 4.470 0.000 0.000 0.299 28 S C -2.770 171.893 174.600 0.107 0.000 1.105 28 S CA -1.489 56.690 58.200 -0.036 0.000 1.018 28 S CB 1.891 65.134 63.200 0.072 0.000 1.021 28 S HN 0.455 nan 8.310 nan 0.000 0.483 29 P HA 0.232 nan 4.420 nan 0.000 0.276 29 P C -0.982 176.472 177.300 0.257 0.000 1.252 29 P CA -0.537 62.666 63.100 0.171 0.000 0.802 29 P CB 0.393 32.203 31.700 0.182 0.000 1.035 30 N N 0.546 119.340 118.700 0.157 0.000 3.229 30 N HA 0.120 4.860 4.740 0.000 0.000 0.275 30 N C -1.181 174.432 175.510 0.173 0.000 1.225 30 N CA -0.150 53.067 53.050 0.278 0.000 1.119 30 N CB -0.781 37.686 38.487 -0.034 0.000 1.392 30 N HN 0.074 nan 8.380 nan 0.000 0.520 31 S N 2.566 118.252 115.700 -0.023 0.000 2.653 31 S HA 0.530 5.000 4.470 0.000 0.000 0.272 31 S C -1.284 172.839 174.600 -0.795 0.000 1.221 31 S CA -0.436 57.541 58.200 -0.372 0.000 1.149 31 S CB -0.082 62.760 63.200 -0.598 0.000 1.029 31 S HN 0.341 nan 8.310 nan 0.000 0.481 32 F N 1.735 121.647 119.950 -0.064 0.000 2.643 32 F HA 0.617 5.144 4.527 0.000 0.000 0.314 32 F C -0.142 175.711 175.800 0.089 0.000 1.096 32 F CA -1.125 56.896 58.000 0.034 0.000 0.953 32 F CB 1.731 40.819 39.000 0.147 0.000 1.345 32 F HN 0.286 nan 8.300 nan 0.000 0.468 33 K N -0.152 120.449 120.400 0.336 0.000 2.477 33 K HA 0.615 4.935 4.320 0.000 0.000 0.255 33 K C -0.848 175.906 176.600 0.257 0.000 0.952 33 K CA -1.053 55.373 56.287 0.232 0.000 0.826 33 K CB 2.136 34.708 32.500 0.119 0.000 1.331 33 K HN 0.590 nan 8.250 nan 0.000 0.437 34 R N 1.547 122.118 120.500 0.118 0.000 4.902 34 R HA 0.050 4.390 4.340 0.000 0.000 0.201 34 R C -0.793 175.426 176.300 -0.135 0.000 2.020 34 R CA 0.241 56.279 56.100 -0.105 0.000 1.674 34 R CB -0.427 29.796 30.300 -0.128 0.000 1.349 34 R HN 0.738 nan 8.270 nan 0.000 0.813 35 E N -0.098 120.090 120.200 -0.021 0.000 2.431 35 E HA 0.057 4.407 4.350 0.000 0.000 0.287 35 E C -1.190 175.522 176.600 0.187 0.000 1.032 35 E CA -0.779 55.608 56.400 -0.022 0.000 0.839 35 E CB 0.750 30.447 29.700 -0.006 0.000 1.218 35 E HN -0.000 nan 8.360 nan 0.000 0.424 36 W N 1.782 123.098 121.300 0.026 0.000 2.158 36 W HA 0.477 5.137 4.660 0.000 0.000 0.339 36 W C 0.396 176.927 176.519 0.020 0.000 1.294 36 W CA -0.372 56.997 57.345 0.040 0.000 1.231 36 W CB 0.633 30.099 29.460 0.010 0.000 1.143 36 W HN 0.548 nan 8.180 nan 0.000 0.571 37 A N 3.052 126.012 122.820 0.233 0.000 2.290 37 A HA 0.573 4.893 4.320 0.000 0.000 0.310 37 A C -0.575 177.013 177.584 0.006 0.000 1.202 37 A CA -0.704 51.395 52.037 0.104 0.000 0.837 37 A CB 0.653 19.711 19.000 0.097 0.000 1.139 37 A HN 0.627 nan 8.150 nan 0.000 0.509 38 V N 1.385 121.266 119.914 -0.055 0.000 2.465 38 V HA 0.763 4.883 4.120 0.000 0.000 0.279 38 V C 0.096 176.000 176.094 -0.317 0.000 1.045 38 V CA -0.001 62.169 62.300 -0.216 0.000 0.938 38 V CB 1.133 32.783 31.823 -0.287 0.000 0.986 38 V HN 0.965 nan 8.190 nan 0.000 0.467 39 S N 3.864 119.337 115.700 -0.378 0.000 2.561 39 S HA 0.645 5.115 4.470 0.000 0.000 0.303 39 S C -0.345 174.030 174.600 -0.375 0.000 1.110 39 S CA -0.615 57.406 58.200 -0.298 0.000 1.034 39 S CB 1.079 64.183 63.200 -0.160 0.000 1.010 39 S HN 0.671 nan 8.310 nan 0.000 0.482 40 F N 3.407 123.354 119.950 -0.006 0.000 2.660 40 F HA 0.380 4.907 4.527 0.000 0.000 0.302 40 F C 1.880 177.673 175.800 -0.012 0.000 1.103 40 F CA 0.379 58.375 58.000 -0.007 0.000 1.340 40 F CB 0.844 39.844 39.000 0.001 0.000 1.048 40 F HN 0.891 nan 8.300 nan 0.000 0.551 41 G N 0.332 109.187 108.800 0.092 0.000 2.901 41 G HA2 -0.251 3.709 3.960 0.000 0.000 0.194 41 G HA3 -0.251 3.709 3.960 0.000 0.000 0.194 41 G C 0.582 175.500 174.900 0.031 0.000 1.020 41 G CA 0.276 45.409 45.100 0.056 0.000 0.787 41 G HN 0.420 nan 8.290 nan 0.000 0.477 42 D N 0.496 120.921 120.400 0.041 0.000 2.423 42 D HA 0.180 4.820 4.640 0.000 0.000 0.212 42 D C 0.997 177.308 176.300 0.017 0.000 1.060 42 D CA 0.643 54.660 54.000 0.028 0.000 0.872 42 D CB 0.029 40.853 40.800 0.040 0.000 1.012 42 D HN 0.641 nan 8.370 nan 0.000 0.503 43 K N 0.586 120.992 120.400 0.011 0.000 2.185 43 K HA 0.304 4.624 4.320 0.000 0.000 0.269 43 K C -0.438 176.142 176.600 -0.033 0.000 0.987 43 K CA -0.948 55.344 56.287 0.009 0.000 0.865 43 K CB 2.165 34.681 32.500 0.026 0.000 1.090 43 K HN -0.162 nan 8.250 nan 0.000 0.450 44 K N 3.448 123.827 120.400 -0.035 0.000 2.297 44 K HA 0.133 4.453 4.320 0.000 0.000 0.286 44 K C -0.418 176.089 176.600 -0.155 0.000 1.053 44 K CA -0.704 55.504 56.287 -0.133 0.000 0.940 44 K CB 0.885 33.309 32.500 -0.126 0.000 1.019 44 K HN 0.634 nan 8.250 nan 0.000 0.475 45 V N 1.283 121.031 119.914 -0.275 0.000 2.815 45 V HA 0.617 4.737 4.120 0.000 0.000 0.314 45 V C -1.026 174.797 176.094 -0.451 0.000 1.064 45 V CA -1.003 61.186 62.300 -0.185 0.000 0.952 45 V CB 1.251 33.011 31.823 -0.104 0.000 1.020 45 V HN 0.596 nan 8.190 nan 0.000 0.439 46 F N 1.907 121.883 119.950 0.043 0.000 2.366 46 F HA 0.535 5.062 4.527 0.000 0.000 0.366 46 F C 0.263 175.955 175.800 -0.181 0.000 1.096 46 F CA -0.374 57.584 58.000 -0.069 0.000 1.060 46 F CB 0.917 40.090 39.000 0.288 0.000 1.282 46 F HN 0.575 nan 8.300 nan 0.000 0.450 47 N N 3.166 121.660 118.700 -0.343 0.000 2.446 47 N HA 0.411 5.151 4.740 0.000 0.000 0.265 47 N C -1.294 174.050 175.510 -0.276 0.000 0.975 47 N CA -0.605 52.243 53.050 -0.335 0.000 0.928 47 N CB 1.238 39.129 38.487 -0.993 0.000 1.160 47 N HN 0.376 nan 8.380 nan 0.000 0.495 48 Y N 0.294 120.895 120.300 0.501 0.000 2.534 48 Y HA 0.557 5.107 4.550 0.000 0.000 0.329 48 Y C 0.369 176.670 175.900 0.669 0.000 1.154 48 Y CA -0.777 57.622 58.100 0.499 0.000 1.192 48 Y CB 1.870 40.574 38.460 0.407 0.000 1.275 48 Y HN 0.225 nan 8.280 nan 0.000 0.491 49 T N 2.732 117.660 114.554 0.623 0.000 2.937 49 T HA 0.238 4.588 4.350 0.000 0.000 0.297 49 T C 0.014 174.913 174.700 0.333 0.000 0.991 49 T CA -0.572 61.790 62.100 0.436 0.000 0.990 49 T CB 1.564 70.647 68.868 0.358 0.000 0.991 49 T HN 0.468 nan 8.240 nan 0.000 0.440 50 L N 3.035 124.458 121.223 0.333 0.000 2.356 50 L HA 0.402 4.742 4.340 0.000 0.000 0.193 50 L C 1.368 178.311 176.870 0.122 0.000 1.087 50 L CA 1.549 56.504 54.840 0.191 0.000 0.817 50 L CB -0.239 41.898 42.059 0.130 0.000 1.035 50 L HN 0.640 nan 8.230 nan 0.000 0.482 51 N N -2.290 116.490 118.700 0.134 0.000 2.612 51 N HA 0.069 4.809 4.740 0.000 0.000 0.224 51 N C 1.294 176.837 175.510 0.054 0.000 1.051 51 N CA 0.723 53.816 53.050 0.071 0.000 0.889 51 N CB 1.138 39.658 38.487 0.055 0.000 1.449 51 N HN 0.343 nan 8.380 nan 0.000 0.442 52 G N -0.656 108.173 108.800 0.048 0.000 2.351 52 G HA2 0.098 4.058 3.960 0.000 0.000 0.169 52 G HA3 0.098 4.058 3.960 0.000 0.000 0.169 52 G C -0.313 174.557 174.900 -0.049 0.000 1.484 52 G CA -0.213 44.887 45.100 0.000 0.000 0.715 52 G HN 0.031 nan 8.290 nan 0.000 1.084 53 E N 1.361 121.535 120.200 -0.044 0.000 2.349 53 E HA 0.451 4.801 4.350 0.000 0.000 0.265 53 E C 0.350 176.817 176.600 -0.222 0.000 1.064 53 E CA -0.314 55.964 56.400 -0.204 0.000 0.886 53 E CB 0.832 30.347 29.700 -0.307 0.000 1.036 53 E HN 0.586 nan 8.360 nan 0.000 0.413 54 Q N 1.317 120.844 119.800 -0.455 0.000 2.245 54 Q HA 0.541 4.881 4.340 0.000 0.000 0.256 54 Q C -1.059 174.749 176.000 -0.320 0.000 0.942 54 Q CA -0.692 54.878 55.803 -0.389 0.000 0.896 54 Q CB 1.219 29.160 28.738 -1.328 0.000 1.272 54 Q HN 0.432 nan 8.270 nan 0.000 0.442 55 Y N 0.060 120.567 120.300 0.345 0.000 2.609 55 Y HA 0.604 5.154 4.550 0.000 0.000 0.342 55 Y C -0.464 175.827 175.900 0.651 0.000 1.058 55 Y CA -0.635 57.712 58.100 0.412 0.000 1.055 55 Y CB 2.837 41.498 38.460 0.335 0.000 1.292 55 Y HN 0.918 nan 8.280 nan 0.000 0.476 56 S N 0.630 116.789 115.700 0.766 0.000 2.537 56 S HA 0.592 5.062 4.470 0.000 0.000 0.270 56 S C -1.432 173.519 174.600 0.584 0.000 1.142 56 S CA -0.889 57.723 58.200 0.686 0.000 0.870 56 S CB 1.499 64.973 63.200 0.456 0.000 1.112 56 S HN 0.562 nan 8.310 nan 0.000 0.466 57 F N 2.991 123.142 119.950 0.335 0.000 2.410 57 F HA 0.614 5.141 4.527 0.000 0.000 0.334 57 F C 0.048 175.783 175.800 -0.108 0.000 1.134 57 F CA 0.683 58.514 58.000 -0.280 0.000 1.227 57 F CB 0.578 39.256 39.000 -0.537 0.000 1.194 57 F HN 0.935 nan 8.300 nan 0.000 0.571 58 D N 4.585 124.177 120.400 -1.347 0.000 2.951 58 D HA 0.039 4.680 4.640 0.000 0.000 0.262 58 D C -3.351 172.508 176.300 -0.735 0.000 1.110 58 D CA -1.157 52.383 54.000 -0.768 0.000 0.724 58 D CB 1.526 42.182 40.800 -0.240 0.000 1.516 58 D HN 0.256 nan 8.370 nan 0.000 0.447 59 P HA 0.228 nan 4.420 nan 0.000 0.252 59 P C 0.522 177.734 177.300 -0.147 0.000 1.727 59 P CA -0.210 62.760 63.100 -0.216 0.000 1.134 59 P CB -0.292 31.383 31.700 -0.042 0.000 1.876 60 I N -0.391 120.075 120.570 -0.174 0.000 3.488 60 I HA 0.373 4.543 4.170 0.000 0.000 0.259 60 I C 0.379 176.455 176.117 -0.069 0.000 1.247 60 I CA -0.945 60.298 61.300 -0.096 0.000 0.812 60 I CB 0.032 37.988 38.000 -0.074 0.000 1.672 60 I HN 0.027 nan 8.210 nan 0.000 0.819 61 S N 1.640 117.314 115.700 -0.043 0.000 2.523 61 S HA 0.389 4.859 4.470 0.000 0.000 0.275 61 S C -2.320 172.256 174.600 -0.039 0.000 1.281 61 S CA -1.168 57.011 58.200 -0.034 0.000 1.050 61 S CB 0.244 63.434 63.200 -0.018 0.000 0.937 61 S HN 0.535 nan 8.310 nan 0.000 0.492 62 P HA 0.386 nan 4.420 nan 0.000 0.281 62 P C -0.982 176.294 177.300 -0.040 0.000 1.286 62 P CA -0.084 62.983 63.100 -0.055 0.000 0.772 62 P CB 0.714 32.375 31.700 -0.065 0.000 0.862 69 N N -0.208 118.532 118.700 0.067 0.000 2.258 69 N HA 0.084 4.824 4.740 0.000 0.000 0.183 69 N C 1.689 177.283 175.510 0.140 0.000 1.029 69 N CA 0.869 53.956 53.050 0.062 0.000 0.857 69 N CB -0.138 38.362 38.487 0.022 0.000 1.008 69 N HN 0.528 nan 8.380 nan 0.000 0.433 70 I N 1.261 121.901 120.570 0.116 0.000 2.163 70 I HA -0.176 3.994 4.170 0.000 0.000 0.243 70 I C 2.254 178.460 176.117 0.149 0.000 1.085 70 I CA 1.264 62.640 61.300 0.126 0.000 1.347 70 I CB -0.856 37.222 38.000 0.130 0.000 1.044 70 I HN 0.184 nan 8.210 nan 0.000 0.408 71 A N -0.749 122.173 122.820 0.169 0.000 1.978 71 A HA -0.278 4.042 4.320 0.000 0.000 0.220 71 A C 2.224 179.894 177.584 0.142 0.000 1.170 71 A CA 1.605 53.752 52.037 0.185 0.000 0.636 71 A CB -1.504 17.581 19.000 0.142 0.000 0.810 71 A HN 0.666 nan 8.150 nan 0.000 0.448 72 W N 0.864 122.138 121.300 -0.043 0.000 2.350 72 W HA -0.204 4.456 4.660 0.000 0.000 0.289 72 W C 2.024 178.426 176.519 -0.194 0.000 1.215 72 W CA 1.897 59.187 57.345 -0.091 0.000 1.236 72 W CB -0.010 29.407 29.460 -0.072 0.000 1.130 72 W HN 0.362 nan 8.180 nan 0.000 0.541 73 Q N -0.863 118.761 119.800 -0.293 0.000 2.291 73 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 73 Q C 0.593 176.020 176.000 -0.955 0.000 0.976 73 Q CA 1.365 56.749 55.803 -0.698 0.000 0.875 73 Q CB -0.622 27.672 28.738 -0.740 0.000 0.927 73 Q HN 0.569 nan 8.270 nan 0.000 0.450 74 Y N -0.606 119.528 120.300 -0.277 0.000 2.660 74 Y HA 0.206 4.756 4.550 0.000 0.000 0.254 74 Y C 0.801 176.517 175.900 -0.307 0.000 1.176 74 Y CA -0.679 57.249 58.100 -0.287 0.000 1.195 74 Y CB 0.217 38.574 38.460 -0.172 0.000 1.190 74 Y HN -0.089 nan 8.280 nan 0.000 0.535 75 S N -1.284 114.218 115.700 -0.330 0.000 2.672 75 S HA 0.180 4.650 4.470 0.000 0.000 0.276 75 S C 0.555 174.929 174.600 -0.377 0.000 1.207 75 S CA -0.575 57.453 58.200 -0.286 0.000 1.002 75 S CB 1.385 64.426 63.200 -0.265 0.000 0.998 75 S HN 0.121 nan 8.310 nan 0.000 0.542 76 D N 0.748 120.988 120.400 -0.266 0.000 2.178 76 D HA -0.049 4.591 4.640 0.000 0.000 0.202 76 D C 1.904 177.881 176.300 -0.538 0.000 0.974 76 D CA 0.729 54.540 54.000 -0.316 0.000 0.841 76 D CB -0.467 40.243 40.800 -0.150 0.000 0.953 76 D HN 0.361 nan 8.370 nan 0.000 0.478 77 V N 1.030 120.630 119.914 -0.524 0.000 2.358 77 V HA -0.249 3.871 4.120 0.000 0.000 0.246 77 V C 2.171 177.920 176.094 -0.576 0.000 1.047 77 V CA 1.666 63.620 62.300 -0.576 0.000 1.035 77 V CB -0.723 31.008 31.823 -0.152 0.000 0.658 77 V HN 0.188 nan 8.190 nan 0.000 0.452 78 N N 0.827 119.055 118.700 -0.787 0.000 2.036 78 N HA -0.198 4.543 4.740 0.000 0.000 0.195 78 N C 1.599 176.789 175.510 -0.534 0.000 1.037 78 N CA 2.122 54.561 53.050 -1.019 0.000 0.855 78 N CB -0.374 37.276 38.487 -1.396 0.000 1.033 78 N HN 0.247 nan 8.380 nan 0.000 0.423 79 V N -0.152 119.469 119.914 -0.488 0.000 2.287 79 V HA -0.224 3.896 4.120 0.000 0.000 0.248 79 V C 2.367 178.369 176.094 -0.154 0.000 1.053 79 V CA 1.698 63.862 62.300 -0.226 0.000 1.027 79 V CB -0.658 31.033 31.823 -0.219 0.000 0.646 79 V HN 0.258 nan 8.190 nan 0.000 0.447 80 V N 0.369 120.030 119.914 -0.420 0.000 2.343 80 V HA -0.252 3.868 4.120 0.000 0.000 0.247 80 V C 2.719 178.421 176.094 -0.654 0.000 1.051 80 V CA 2.029 63.954 62.300 -0.625 0.000 1.036 80 V CB -1.220 30.044 31.823 -0.932 0.000 0.654 80 V HN 0.563 nan 8.190 nan 0.000 0.451 81 A N -0.415 122.005 122.820 -0.667 0.000 1.972 81 A HA -0.134 4.186 4.320 0.000 0.000 0.219 81 A C 2.384 180.009 177.584 0.067 0.000 1.169 81 A CA 1.988 53.885 52.037 -0.233 0.000 0.635 81 A CB -0.552 18.522 19.000 0.123 0.000 0.810 81 A HN 0.342 nan 8.150 nan 0.000 0.446 82 V N -0.700 119.201 119.914 -0.022 0.000 2.283 82 V HA -0.203 3.917 4.120 0.000 0.000 0.243 82 V C 2.430 178.450 176.094 -0.124 0.000 1.039 82 V CA 1.887 64.163 62.300 -0.041 0.000 1.016 82 V CB -0.977 30.821 31.823 -0.042 0.000 0.650 82 V HN 0.636 nan 8.190 nan 0.000 0.449 83 H N -0.622 118.385 119.070 -0.106 0.000 2.319 83 H HA -0.216 4.340 4.556 0.000 0.000 0.297 83 H C 2.377 177.665 175.328 -0.066 0.000 1.097 83 H CA 2.179 58.163 56.048 -0.107 0.000 1.285 83 H CB -0.434 29.284 29.762 -0.074 0.000 1.368 83 H HN 0.530 nan 8.280 nan 0.000 0.495 84 H N 0.695 119.765 119.070 -0.000 0.000 2.352 84 H HA -0.103 4.453 4.556 0.000 0.000 0.299 84 H C 2.112 177.447 175.328 0.012 0.000 1.097 84 H CA 1.392 57.492 56.048 0.086 0.000 1.311 84 H CB 0.115 30.022 29.762 0.241 0.000 1.377 84 H HN 0.358 nan 8.280 nan 0.000 0.504 85 A N 1.131 123.996 122.820 0.075 0.000 1.933 85 A HA -0.105 4.215 4.320 0.000 0.000 0.218 85 A C 2.853 180.374 177.584 -0.105 0.000 1.175 85 A CA 1.196 53.269 52.037 0.059 0.000 0.628 85 A CB -0.758 18.302 19.000 0.100 0.000 0.814 85 A HN 0.414 nan 8.150 nan 0.000 0.444 86 L N -0.866 120.160 121.223 -0.327 0.000 2.005 86 L HA -0.156 4.184 4.340 0.000 0.000 0.207 86 L C 2.548 179.041 176.870 -0.628 0.000 1.072 86 L CA 1.129 55.513 54.840 -0.760 0.000 0.744 86 L CB -0.576 40.703 42.059 -1.301 0.000 0.895 86 L HN 0.353 nan 8.230 nan 0.000 0.433 87 L N -0.375 120.690 121.223 -0.264 0.000 2.127 87 L HA -0.196 4.145 4.340 0.000 0.000 0.211 87 L C 2.347 179.187 176.870 -0.050 0.000 1.089 87 L CA 1.831 56.735 54.840 0.106 0.000 0.757 87 L CB -0.736 41.454 42.059 0.219 0.000 0.899 87 L HN 0.466 nan 8.230 nan 0.000 0.434 88 T N -4.996 109.409 114.554 -0.249 0.000 3.145 88 T HA 0.048 4.399 4.350 0.000 0.000 0.255 88 T C 1.660 176.129 174.700 -0.386 0.000 1.039 88 T CA 0.351 62.305 62.100 -0.243 0.000 0.928 88 T CB 0.076 68.745 68.868 -0.332 0.000 1.029 88 T HN 0.324 nan 8.240 nan 0.000 0.554 89 S N 0.532 115.928 115.700 -0.507 0.000 2.461 89 S HA 0.378 4.848 4.470 0.000 0.000 0.228 89 S C 2.096 176.488 174.600 -0.347 0.000 1.005 89 S CA 0.717 58.435 58.200 -0.804 0.000 0.942 89 S CB -0.664 62.150 63.200 -0.644 0.000 0.776 89 S HN 1.230 nan 8.310 nan 0.000 0.514 90 G N 0.620 109.313 108.800 -0.179 0.000 2.213 90 G HA2 -0.194 3.766 3.960 0.000 0.000 0.226 90 G HA3 -0.194 3.766 3.960 0.000 0.000 0.226 90 G C -0.008 174.896 174.900 0.007 0.000 0.992 90 G CA 0.016 45.099 45.100 -0.027 0.000 0.632 90 G HN 0.506 nan 8.290 nan 0.000 0.511 91 L N 3.091 124.261 121.223 -0.088 0.000 2.461 91 L HA 0.344 4.684 4.340 0.000 0.000 0.272 91 L C -1.091 175.833 176.870 0.089 0.000 1.197 91 L CA -1.402 53.398 54.840 -0.067 0.000 0.836 91 L CB 0.428 42.305 42.059 -0.303 0.000 1.105 91 L HN 0.085 nan 8.230 nan 0.000 0.477 92 P HA 0.089 nan 4.420 nan 0.000 0.279 92 P C -0.642 176.453 177.300 -0.341 0.000 1.239 92 P CA -0.382 62.666 63.100 -0.088 0.000 0.789 92 P CB 1.051 32.709 31.700 -0.071 0.000 0.933 93 V N 3.252 122.808 119.914 -0.597 0.000 2.617 93 V HA 0.204 4.324 4.120 0.000 0.000 0.304 93 V C 1.103 176.714 176.094 -0.805 0.000 1.040 93 V CA 1.169 62.684 62.300 -1.308 0.000 1.149 93 V CB -0.325 31.060 31.823 -0.730 0.000 0.914 93 V HN 0.994 nan 8.190 nan 0.000 0.487 94 S N 2.861 118.057 115.700 -0.841 0.000 2.683 94 S HA 0.455 4.925 4.470 0.000 0.000 0.269 94 S C -1.059 173.485 174.600 -0.094 0.000 1.165 94 S CA -1.169 56.855 58.200 -0.292 0.000 0.840 94 S CB 1.337 64.438 63.200 -0.164 0.000 1.169 94 S HN 0.589 nan 8.310 nan 0.000 0.490 95 E N 0.343 120.523 120.200 -0.032 0.000 2.331 95 E HA 0.557 4.907 4.350 0.000 0.000 0.272 95 E C -0.561 176.057 176.600 0.031 0.000 1.036 95 E CA -0.624 55.786 56.400 0.016 0.000 0.864 95 E CB 1.462 31.162 29.700 0.000 0.000 1.035 95 E HN 0.670 nan 8.360 nan 0.000 0.408 96 V N -0.476 119.457 119.914 0.033 0.000 2.971 96 V HA 0.449 4.569 4.120 0.000 0.000 0.309 96 V C -1.012 175.039 176.094 -0.072 0.000 1.130 96 V CA -1.204 61.089 62.300 -0.012 0.000 0.964 96 V CB 2.293 34.112 31.823 -0.007 0.000 1.029 96 V HN 0.441 nan 8.190 nan 0.000 0.427 97 D N 3.019 123.358 120.400 -0.102 0.000 2.163 97 D HA 0.752 5.392 4.640 0.000 0.000 0.248 97 D C -0.207 175.957 176.300 -0.226 0.000 1.035 97 D CA 0.103 54.020 54.000 -0.139 0.000 0.872 97 D CB 2.374 43.106 40.800 -0.112 0.000 1.183 97 D HN 0.941 nan 8.370 nan 0.000 0.445 98 I N -2.281 118.127 120.570 -0.270 0.000 2.934 98 I HA 0.677 4.847 4.170 0.000 0.000 0.306 98 I C -1.232 174.688 176.117 -0.328 0.000 1.110 98 I CA -1.046 60.041 61.300 -0.356 0.000 1.019 98 I CB 2.291 40.031 38.000 -0.434 0.000 1.227 98 I HN -0.041 nan 8.210 nan 0.000 0.434 99 V N 3.399 123.107 119.914 -0.345 0.000 2.483 99 V HA 0.465 4.585 4.120 0.000 0.000 0.297 99 V C 0.206 176.227 176.094 -0.121 0.000 1.027 99 V CA -0.410 61.772 62.300 -0.196 0.000 0.855 99 V CB 1.111 32.844 31.823 -0.150 0.000 0.995 99 V HN 1.133 nan 8.190 nan 0.000 0.424 100 C N 2.513 121.769 119.300 -0.074 0.000 2.803 100 C HA 1.032 5.492 4.460 0.000 0.000 0.389 100 C C 0.493 175.513 174.990 0.049 0.000 1.433 100 C CA -0.209 58.796 59.018 -0.021 0.000 1.714 100 C CB 1.617 29.346 27.740 -0.019 0.000 2.106 100 C HN 0.926 nan 8.230 nan 0.000 0.480 101 T N -0.708 113.889 114.554 0.071 0.000 2.907 101 T HA 0.724 5.074 4.350 0.000 0.000 0.292 101 T C -1.070 173.679 174.700 0.081 0.000 1.043 101 T CA -0.606 61.533 62.100 0.066 0.000 1.003 101 T CB 1.215 70.115 68.868 0.053 0.000 1.084 101 T HN 0.823 nan 8.240 nan 0.000 0.483 102 L N 2.047 123.329 121.223 0.098 0.000 2.386 102 L HA 0.511 4.851 4.340 0.000 0.000 0.271 102 L C -2.535 174.405 176.870 0.116 0.000 0.993 102 L CA -2.734 52.178 54.840 0.120 0.000 0.819 102 L CB 2.825 45.023 42.059 0.230 0.000 1.294 102 L HN 0.478 nan 8.230 nan 0.000 0.414 103 P HA 0.008 nan 4.420 nan 0.000 0.269 103 P C 0.893 178.288 177.300 0.159 0.000 1.211 103 P CA 0.022 63.187 63.100 0.110 0.000 0.781 103 P CB 0.691 32.451 31.700 0.100 0.000 0.877 104 L N 1.005 122.329 121.223 0.168 0.000 2.042 104 L HA -0.208 4.132 4.340 0.000 0.000 0.210 104 L C 2.144 179.194 176.870 0.300 0.000 1.076 104 L CA 2.483 57.483 54.840 0.265 0.000 0.749 104 L CB -1.196 40.996 42.059 0.222 0.000 0.893 104 L HN 0.519 nan 8.230 nan 0.000 0.432 105 T N -4.754 109.921 114.554 0.202 0.000 3.148 105 T HA -0.006 4.344 4.350 0.000 0.000 0.253 105 T C 1.516 176.309 174.700 0.155 0.000 1.134 105 T CA 0.332 62.534 62.100 0.171 0.000 1.051 105 T CB 0.108 69.043 68.868 0.112 0.000 0.959 105 T HN 0.202 nan 8.240 nan 0.000 0.525 106 E N 0.226 120.525 120.200 0.166 0.000 2.162 106 E HA 0.131 4.481 4.350 0.000 0.000 0.193 106 E C 1.540 178.208 176.600 0.114 0.000 0.953 106 E CA 0.430 56.922 56.400 0.154 0.000 0.849 106 E CB -0.409 29.400 29.700 0.181 0.000 0.810 106 E HN 0.626 nan 8.360 nan 0.000 0.470 107 Y N 0.029 120.320 120.300 -0.015 0.000 2.242 107 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 107 Y C 0.184 175.881 175.900 -0.338 0.000 1.137 107 Y CA 1.166 59.148 58.100 -0.197 0.000 1.181 107 Y CB 0.259 38.534 38.460 -0.307 0.000 0.989 107 Y HN -0.094 nan 8.280 nan 0.000 0.527 108 Y N 0.983 121.408 120.300 0.209 0.000 2.393 108 Y HA 0.261 4.811 4.550 0.000 0.000 0.341 108 Y C 0.083 176.022 175.900 0.065 0.000 0.988 108 Y CA -1.584 56.594 58.100 0.130 0.000 1.078 108 Y CB 0.767 39.329 38.460 0.170 0.000 1.203 108 Y HN 0.080 nan 8.280 nan 0.000 0.453 109 D N 0.912 121.428 120.400 0.194 0.000 2.433 109 D HA 0.109 4.749 4.640 0.000 0.000 0.255 109 D C 1.218 177.584 176.300 0.109 0.000 1.226 109 D CA -0.664 53.401 54.000 0.108 0.000 1.015 109 D CB 0.534 41.368 40.800 0.057 0.000 1.091 109 D HN 0.555 nan 8.370 nan 0.000 0.527 110 R N -0.588 119.948 120.500 0.060 0.000 2.185 110 R HA -0.150 4.190 4.340 0.000 0.000 0.247 110 R C 0.280 176.598 176.300 0.030 0.000 1.159 110 R CA 1.243 57.364 56.100 0.034 0.000 0.988 110 R CB -0.208 30.100 30.300 0.014 0.000 0.871 110 R HN 0.393 nan 8.270 nan 0.000 0.458 111 N N 1.026 119.750 118.700 0.042 0.000 2.276 111 N HA 0.006 4.746 4.740 0.000 0.000 0.212 111 N C -0.590 174.945 175.510 0.041 0.000 1.127 111 N CA 0.100 53.169 53.050 0.032 0.000 0.834 111 N CB 0.473 38.978 38.487 0.030 0.000 1.014 111 N HN 0.185 nan 8.380 nan 0.000 0.491 112 N N 0.969 119.707 118.700 0.063 0.000 2.747 112 N HA -0.160 4.580 4.740 0.000 0.000 0.249 112 N C -0.833 174.781 175.510 0.174 0.000 1.107 112 N CA 0.802 53.872 53.050 0.032 0.000 0.707 112 N CB -1.036 37.384 38.487 -0.112 0.000 1.054 112 N HN 0.392 nan 8.380 nan 0.000 0.555 113 Q N 0.231 120.170 119.800 0.231 0.000 2.271 113 Q HA 0.407 4.747 4.340 0.000 0.000 0.258 113 Q C -2.175 173.974 176.000 0.248 0.000 0.936 113 Q CA -1.592 54.341 55.803 0.216 0.000 0.909 113 Q CB 1.275 30.073 28.738 0.100 0.000 1.253 113 Q HN 0.121 nan 8.270 nan 0.000 0.440 114 P HA -0.094 nan 4.420 nan 0.000 0.265 114 P C -0.109 177.075 177.300 -0.192 0.000 1.193 114 P CA 0.051 63.050 63.100 -0.167 0.000 0.765 114 P CB 0.522 32.086 31.700 -0.225 0.000 0.823 115 N N 2.511 121.034 118.700 -0.294 0.000 2.482 115 N HA 0.038 4.778 4.740 0.000 0.000 0.242 115 N C 0.837 176.210 175.510 -0.229 0.000 1.100 115 N CA 0.140 53.077 53.050 -0.189 0.000 0.946 115 N CB -0.002 38.406 38.487 -0.132 0.000 1.227 115 N HN 0.187 nan 8.380 nan 0.000 0.508 116 T N 2.530 116.983 114.554 -0.169 0.000 2.699 116 T HA -0.182 4.168 4.350 0.000 0.000 0.268 116 T C 1.343 175.967 174.700 -0.126 0.000 1.036 116 T CA 1.458 63.470 62.100 -0.147 0.000 1.147 116 T CB 0.087 68.897 68.868 -0.096 0.000 0.862 116 T HN 0.590 nan 8.240 nan 0.000 0.446 117 E N 1.056 121.187 120.200 -0.114 0.000 2.058 117 E HA -0.148 4.202 4.350 0.000 0.000 0.194 117 E C 2.372 178.889 176.600 -0.138 0.000 0.997 117 E CA 1.100 57.430 56.400 -0.116 0.000 0.801 117 E CB -0.164 29.469 29.700 -0.112 0.000 0.746 117 E HN 0.355 nan 8.360 nan 0.000 0.450 118 N N 0.727 119.347 118.700 -0.134 0.000 2.120 118 N HA -0.110 4.630 4.740 0.000 0.000 0.188 118 N C 1.902 177.417 175.510 0.009 0.000 1.024 118 N CA 0.906 53.900 53.050 -0.094 0.000 0.852 118 N CB -0.168 38.324 38.487 0.009 0.000 1.003 118 N HN 0.189 nan 8.380 nan 0.000 0.424 119 I N 1.297 121.822 120.570 -0.076 0.000 2.179 119 I HA -0.198 3.972 4.170 0.000 0.000 0.242 119 I C 1.889 178.001 176.117 -0.009 0.000 1.088 119 I CA 1.093 62.357 61.300 -0.060 0.000 1.357 119 I CB -0.150 37.734 38.000 -0.192 0.000 1.051 119 I HN 0.028 nan 8.210 nan 0.000 0.409 120 E N 0.537 120.711 120.200 -0.042 0.000 2.152 120 E HA -0.185 4.165 4.350 0.000 0.000 0.192 120 E C 2.129 178.716 176.600 -0.020 0.000 0.983 120 E CA 0.721 57.105 56.400 -0.028 0.000 0.818 120 E CB -0.350 29.322 29.700 -0.046 0.000 0.758 120 E HN 0.439 nan 8.360 nan 0.000 0.467 121 R N 0.871 121.343 120.500 -0.047 0.000 2.092 121 R HA -0.100 4.240 4.340 0.000 0.000 0.231 121 R C 2.157 178.499 176.300 0.069 0.000 1.119 121 R CA 0.972 57.029 56.100 -0.071 0.000 0.970 121 R CB 0.172 30.299 30.300 -0.288 0.000 0.864 121 R HN -0.137 nan 8.270 nan 0.000 0.440 122 K N 1.250 121.758 120.400 0.180 0.000 2.002 122 K HA -0.130 4.190 4.320 0.000 0.000 0.209 122 K C 1.885 178.535 176.600 0.084 0.000 1.048 122 K CA 1.646 58.032 56.287 0.165 0.000 0.930 122 K CB -0.132 32.473 32.500 0.175 0.000 0.714 122 K HN 0.189 nan 8.250 nan 0.000 0.438 123 K N 0.106 120.576 120.400 0.116 0.000 2.009 123 K HA -0.125 4.195 4.320 0.000 0.000 0.210 123 K C 2.137 178.798 176.600 0.101 0.000 1.049 123 K CA 1.490 57.866 56.287 0.148 0.000 0.929 123 K CB -0.263 32.287 32.500 0.084 0.000 0.714 123 K HN 0.150 nan 8.250 nan 0.000 0.440 124 A N 1.808 124.644 122.820 0.027 0.000 2.032 124 A HA -0.262 4.058 4.320 0.000 0.000 0.221 124 A C 1.911 179.462 177.584 -0.056 0.000 1.165 124 A CA 1.999 54.032 52.037 -0.007 0.000 0.645 124 A CB -0.707 18.276 19.000 -0.028 0.000 0.807 124 A HN 0.318 nan 8.150 nan 0.000 0.453 125 N N -0.624 117.987 118.700 -0.148 0.000 2.104 125 N HA -0.122 4.618 4.740 0.000 0.000 0.190 125 N C 0.990 176.269 175.510 -0.384 0.000 1.024 125 N CA 1.574 54.427 53.050 -0.329 0.000 0.853 125 N CB -0.494 37.672 38.487 -0.536 0.000 1.008 125 N HN 0.485 nan 8.380 nan 0.000 0.424 126 F N -0.683 119.234 119.950 -0.055 0.000 2.816 126 F HA 0.168 4.695 4.527 0.000 0.000 0.302 126 F C 1.729 177.527 175.800 -0.003 0.000 1.178 126 F CA -0.054 57.919 58.000 -0.046 0.000 1.421 126 F CB 0.181 39.133 39.000 -0.079 0.000 1.114 126 F HN -0.106 nan 8.300 nan 0.000 0.573 127 R N 1.025 121.579 120.500 0.090 0.000 2.297 127 R HA 0.086 4.426 4.340 0.000 0.000 0.197 127 R C 0.176 176.505 176.300 0.048 0.000 0.943 127 R CA 0.184 56.325 56.100 0.069 0.000 1.038 127 R CB -0.258 30.062 30.300 0.033 0.000 0.957 127 R HN 0.063 nan 8.270 nan 0.000 0.484 128 K N 1.422 121.838 120.400 0.027 0.000 2.368 128 K HA 0.080 4.400 4.320 0.000 0.000 0.282 128 K C -0.368 176.260 176.600 0.048 0.000 1.035 128 K CA 0.130 56.425 56.287 0.014 0.000 0.973 128 K CB 0.807 33.286 32.500 -0.036 0.000 0.957 128 K HN -0.059 nan 8.250 nan 0.000 0.474 129 K N 3.010 123.432 120.400 0.037 0.000 2.322 129 K HA 0.247 4.567 4.320 0.000 0.000 0.283 129 K C -0.134 176.479 176.600 0.022 0.000 1.042 129 K CA -0.074 56.235 56.287 0.037 0.000 0.958 129 K CB 0.658 33.181 32.500 0.038 0.000 0.984 129 K HN 0.488 nan 8.250 nan 0.000 0.473 130 I N 1.574 122.129 120.570 -0.026 0.000 2.785 130 I HA 0.356 4.526 4.170 0.000 0.000 0.302 130 I C -0.834 175.294 176.117 0.019 0.000 1.069 130 I CA -0.373 60.905 61.300 -0.037 0.000 1.045 130 I CB 2.224 40.064 38.000 -0.268 0.000 1.236 130 I HN 0.791 nan 8.210 nan 0.000 0.429 131 T N 4.406 119.042 114.554 0.135 0.000 2.909 131 T HA 0.579 4.929 4.350 0.000 0.000 0.299 131 T C -1.209 173.610 174.700 0.197 0.000 1.073 131 T CA -0.708 61.475 62.100 0.140 0.000 0.999 131 T CB 1.772 70.719 68.868 0.132 0.000 1.098 131 T HN 0.451 nan 8.240 nan 0.000 0.477 132 L N 2.313 123.598 121.223 0.104 0.000 2.322 132 L HA 0.639 4.979 4.340 0.000 0.000 0.281 132 L C -0.714 176.081 176.870 -0.126 0.000 1.014 132 L CA -0.579 54.245 54.840 -0.027 0.000 0.815 132 L CB 1.285 43.355 42.059 0.019 0.000 1.247 132 L HN 0.702 nan 8.230 nan 0.000 0.421 133 N N 3.607 122.139 118.700 -0.281 0.000 2.468 133 N HA 0.390 5.130 4.740 0.000 0.000 0.265 133 N C 0.794 176.142 175.510 -0.270 0.000 1.199 133 N CA 1.021 53.865 53.050 -0.343 0.000 0.928 133 N CB 0.751 38.853 38.487 -0.642 0.000 1.059 133 N HN 0.900 nan 8.380 nan 0.000 0.467 134 G N 0.811 109.496 108.800 -0.192 0.000 2.295 134 G HA2 0.024 3.984 3.960 0.000 0.000 0.287 134 G HA3 0.024 3.984 3.960 0.000 0.000 0.287 134 G C 0.313 175.137 174.900 -0.127 0.000 1.055 134 G CA 0.276 45.283 45.100 -0.154 0.000 0.922 134 G HN 0.981 nan 8.290 nan 0.000 0.503 135 G N -1.510 107.235 108.800 -0.093 0.000 2.368 135 G HA2 0.509 4.469 3.960 0.000 0.000 0.293 135 G HA3 0.509 4.469 3.960 0.000 0.000 0.293 135 G C -1.826 173.061 174.900 -0.021 0.000 1.467 135 G CA -0.137 44.929 45.100 -0.056 0.000 0.804 135 G HN 0.247 nan 8.290 nan 0.000 0.535 136 D N -0.198 120.198 120.400 -0.006 0.000 2.198 136 D HA 0.699 5.340 4.640 0.000 0.000 0.247 136 D C -0.070 176.263 176.300 0.056 0.000 1.010 136 D CA 0.106 54.108 54.000 0.002 0.000 0.880 136 D CB 2.105 42.879 40.800 -0.043 0.000 1.209 136 D HN 0.304 nan 8.370 nan 0.000 0.451 137 T N 1.231 115.836 114.554 0.085 0.000 2.945 137 T HA 0.385 4.735 4.350 0.000 0.000 0.286 137 T C 0.300 175.123 174.700 0.205 0.000 1.025 137 T CA -0.546 61.679 62.100 0.209 0.000 1.039 137 T CB 0.620 69.565 68.868 0.129 0.000 1.068 137 T HN 0.094 nan 8.240 nan 0.000 0.497 138 F N 1.372 121.423 119.950 0.168 0.000 2.485 138 F HA 0.317 4.844 4.527 0.000 0.000 0.327 138 F C 1.483 177.378 175.800 0.158 0.000 1.203 138 F CA -0.262 57.806 58.000 0.114 0.000 1.295 138 F CB 0.293 39.325 39.000 0.054 0.000 1.191 138 F HN 0.345 nan 8.300 nan 0.000 0.588 139 T N 3.413 118.116 114.554 0.249 0.000 2.842 139 T HA 0.438 4.788 4.350 0.000 0.000 0.308 139 T C 0.009 174.782 174.700 0.123 0.000 1.041 139 T CA -0.437 61.766 62.100 0.171 0.000 0.964 139 T CB 0.056 68.972 68.868 0.080 0.000 0.972 139 T HN 0.254 nan 8.240 nan 0.000 0.460 140 I N 4.963 125.604 120.570 0.118 0.000 2.406 140 I HA 0.125 4.295 4.170 0.000 0.000 0.293 140 I C 1.142 177.266 176.117 0.013 0.000 1.101 140 I CA -0.349 60.955 61.300 0.006 0.000 1.334 140 I CB 0.401 38.376 38.000 -0.043 0.000 1.421 140 I HN 0.416 nan 8.210 nan 0.000 0.513 141 K N 4.053 124.444 120.400 -0.015 0.000 3.215 141 K HA 0.133 4.453 4.320 0.000 0.000 0.171 141 K C 0.058 176.641 176.600 -0.027 0.000 1.127 141 K CA -0.052 56.229 56.287 -0.010 0.000 1.421 141 K CB -0.347 32.146 32.500 -0.012 0.000 1.962 141 K HN 0.425 nan 8.250 nan 0.000 0.478 142 D N 0.747 121.122 120.400 -0.042 0.000 2.414 142 D HA 0.133 4.773 4.640 0.000 0.000 0.242 142 D C -1.173 175.077 176.300 -0.084 0.000 1.129 142 D CA 0.161 54.133 54.000 -0.048 0.000 0.885 142 D CB 0.643 41.415 40.800 -0.047 0.000 1.198 142 D HN -0.114 nan 8.370 nan 0.000 0.437 143 V N 4.910 124.789 119.914 -0.059 0.000 2.482 143 V HA 0.334 4.454 4.120 0.000 0.000 0.295 143 V C -0.169 175.905 176.094 -0.033 0.000 1.026 143 V CA -0.894 61.360 62.300 -0.077 0.000 0.856 143 V CB 1.662 33.475 31.823 -0.017 0.000 1.001 143 V HN 0.469 nan 8.190 nan 0.000 0.424 144 K N 3.162 123.531 120.400 -0.052 0.000 2.156 144 K HA 0.815 5.135 4.320 0.000 0.000 0.250 144 K C -0.955 175.659 176.600 0.024 0.000 0.955 144 K CA -0.711 55.573 56.287 -0.005 0.000 0.855 144 K CB 2.857 35.350 32.500 -0.013 0.000 1.101 144 K HN 0.380 nan 8.250 nan 0.000 0.434 145 V N 2.658 122.620 119.914 0.081 0.000 2.604 145 V HA 0.517 4.637 4.120 0.000 0.000 0.305 145 V C -0.246 175.948 176.094 0.166 0.000 1.043 145 V CA -0.795 61.588 62.300 0.139 0.000 0.888 145 V CB 1.808 33.749 31.823 0.196 0.000 0.995 145 V HN 0.664 nan 8.190 nan 0.000 0.429 146 M N 5.843 125.475 119.600 0.052 0.000 2.591 146 M HA 0.526 5.006 4.480 0.000 0.000 0.306 146 M C -2.773 173.261 176.300 -0.442 0.000 1.190 146 M CA -1.813 53.382 55.300 -0.175 0.000 0.889 146 M CB 3.247 35.791 32.600 -0.093 0.000 1.728 146 M HN 0.378 nan 8.290 nan 0.000 0.458 147 P HA 0.113 nan 4.420 nan 0.000 0.274 147 P C -0.576 176.578 177.300 -0.243 0.000 1.246 147 P CA 0.079 62.712 63.100 -0.779 0.000 0.795 147 P CB 1.085 32.321 31.700 -0.774 0.000 1.006 148 E N 0.221 120.373 120.200 -0.079 0.000 2.014 148 E HA -0.112 4.238 4.350 0.000 0.000 0.190 148 E C 2.143 178.738 176.600 -0.008 0.000 0.980 148 E CA 1.169 57.557 56.400 -0.019 0.000 0.807 148 E CB -0.565 29.149 29.700 0.023 0.000 0.770 148 E HN 0.432 nan 8.360 nan 0.000 0.451 149 S N 0.786 116.497 115.700 0.017 0.000 2.353 149 S HA -0.176 4.294 4.470 0.000 0.000 0.222 149 S C 2.103 176.701 174.600 -0.003 0.000 1.035 149 S CA 1.150 59.355 58.200 0.008 0.000 1.025 149 S CB -0.416 62.797 63.200 0.021 0.000 0.902 149 S HN 0.187 nan 8.310 nan 0.000 0.440 150 I N 2.301 122.875 120.570 0.005 0.000 2.113 150 I HA -0.184 3.986 4.170 0.000 0.000 0.242 150 I C -0.720 175.400 176.117 0.004 0.000 1.064 150 I CA 1.568 62.871 61.300 0.006 0.000 1.320 150 I CB -1.885 36.123 38.000 0.013 0.000 1.028 150 I HN 0.312 nan 8.210 nan 0.000 0.406 151 P HA -0.204 nan 4.420 nan 0.000 0.216 151 P C 1.433 178.746 177.300 0.022 0.000 1.150 151 P CA 1.969 65.059 63.100 -0.017 0.000 0.843 151 P CB -0.046 31.634 31.700 -0.033 0.000 0.787 152 A N -0.661 122.161 122.820 0.003 0.000 2.014 152 A HA 0.037 4.357 4.320 0.000 0.000 0.218 152 A C 2.254 179.817 177.584 -0.035 0.000 1.163 152 A CA 1.751 53.781 52.037 -0.010 0.000 0.652 152 A CB -1.441 17.547 19.000 -0.019 0.000 0.808 152 A HN 0.313 nan 8.150 nan 0.000 0.449 153 G N -2.852 105.930 108.800 -0.029 0.000 3.088 153 G HA2 0.093 4.053 3.960 0.000 0.000 0.217 153 G HA3 0.093 4.053 3.960 0.000 0.000 0.217 153 G C 1.158 176.023 174.900 -0.059 0.000 1.159 153 G CA 0.565 45.615 45.100 -0.083 0.000 0.760 153 G HN 0.427 nan 8.290 nan 0.000 0.550 154 Y N 2.615 122.844 120.300 -0.117 0.000 2.097 154 Y HA -0.269 4.282 4.550 0.000 0.000 0.282 154 Y C 2.720 178.545 175.900 -0.126 0.000 1.152 154 Y CA 2.235 60.272 58.100 -0.106 0.000 1.136 154 Y CB -0.200 38.213 38.460 -0.078 0.000 0.975 154 Y HN 0.509 nan 8.280 nan 0.000 0.498 155 E N -1.254 118.807 120.200 -0.231 0.000 2.333 155 E HA -0.128 4.222 4.350 0.000 0.000 0.198 155 E C 1.822 178.213 176.600 -0.349 0.000 1.007 155 E CA 1.480 57.680 56.400 -0.334 0.000 0.845 155 E CB -0.572 29.024 29.700 -0.172 0.000 0.766 155 E HN 0.342 nan 8.360 nan 0.000 0.507 156 V N 1.005 120.699 119.914 -0.366 0.000 2.446 156 V HA -0.120 4.000 4.120 0.000 0.000 0.244 156 V C 2.311 178.175 176.094 -0.383 0.000 1.039 156 V CA 1.008 63.035 62.300 -0.455 0.000 1.045 156 V CB -0.279 31.109 31.823 -0.726 0.000 0.681 156 V HN 0.296 nan 8.190 nan 0.000 0.459 157 L N -0.335 120.692 121.223 -0.327 0.000 2.127 157 L HA -0.261 4.079 4.340 0.000 0.000 0.211 157 L C 2.645 179.354 176.870 -0.268 0.000 1.089 157 L CA 1.605 56.297 54.840 -0.246 0.000 0.757 157 L CB -0.564 41.421 42.059 -0.123 0.000 0.899 157 L HN 0.398 nan 8.230 nan 0.000 0.434 158 Q N -0.141 119.415 119.800 -0.406 0.000 2.135 158 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 158 Q C 1.955 177.822 176.000 -0.221 0.000 0.981 158 Q CA 1.725 57.313 55.803 -0.358 0.000 0.856 158 Q CB -0.079 28.377 28.738 -0.469 0.000 0.902 158 Q HN 0.572 nan 8.270 nan 0.000 0.425 159 E N -0.229 119.838 120.200 -0.221 0.000 2.358 159 E HA -0.045 4.305 4.350 0.000 0.000 0.195 159 E C -0.313 176.202 176.600 -0.141 0.000 1.010 159 E CA -0.135 56.172 56.400 -0.155 0.000 0.856 159 E CB 0.283 29.896 29.700 -0.143 0.000 0.795 159 E HN 0.081 nan 8.360 nan 0.000 0.504 160 L N 1.458 122.570 121.223 -0.185 0.000 2.417 160 L HA 0.102 4.442 4.340 0.000 0.000 0.268 160 L C 0.100 176.922 176.870 -0.080 0.000 1.158 160 L CA 0.219 54.958 54.840 -0.168 0.000 0.819 160 L CB 0.736 42.657 42.059 -0.230 0.000 1.112 160 L HN -0.122 nan 8.230 nan 0.000 0.458 161 D N 0.436 120.816 120.400 -0.033 0.000 2.345 161 D HA 0.054 4.694 4.640 0.000 0.000 0.247 161 D C 0.955 177.257 176.300 0.003 0.000 1.108 161 D CA -0.174 53.823 54.000 -0.005 0.000 0.894 161 D CB 0.963 41.775 40.800 0.020 0.000 1.203 161 D HN 0.562 nan 8.370 nan 0.000 0.430 162 E N 2.862 123.066 120.200 0.006 0.000 2.284 162 E HA -0.219 4.131 4.350 0.000 0.000 0.200 162 E C 1.646 178.263 176.600 0.027 0.000 1.008 162 E CA 0.916 57.325 56.400 0.015 0.000 0.829 162 E CB -0.165 29.545 29.700 0.015 0.000 0.744 162 E HN 0.617 nan 8.360 nan 0.000 0.491 163 L N 0.719 121.962 121.223 0.033 0.000 2.307 163 L HA 0.047 4.387 4.340 0.000 0.000 0.211 163 L C 0.650 177.559 176.870 0.064 0.000 1.099 163 L CA 0.127 54.993 54.840 0.044 0.000 0.816 163 L CB -0.023 42.059 42.059 0.038 0.000 0.952 163 L HN -0.089 nan 8.230 nan 0.000 0.455 164 D N 0.399 120.845 120.400 0.077 0.000 2.358 164 D HA 0.298 4.938 4.640 0.000 0.000 0.244 164 D C 0.089 176.461 176.300 0.121 0.000 1.163 164 D CA 0.223 54.301 54.000 0.130 0.000 0.945 164 D CB 1.359 42.265 40.800 0.178 0.000 1.152 164 D HN 0.014 nan 8.370 nan 0.000 0.451 165 S N 0.050 115.862 115.700 0.186 0.000 2.546 165 S HA 0.498 4.968 4.470 0.000 0.000 0.272 165 S C -1.084 173.645 174.600 0.216 0.000 1.140 165 S CA -1.028 57.270 58.200 0.163 0.000 0.920 165 S CB 1.330 64.631 63.200 0.169 0.000 1.083 165 S HN 0.274 nan 8.310 nan 0.000 0.476 166 L N 3.167 124.464 121.223 0.124 0.000 2.292 166 L HA 0.571 4.911 4.340 0.000 0.000 0.284 166 L C -0.677 176.228 176.870 0.057 0.000 1.065 166 L CA -0.798 54.109 54.840 0.111 0.000 0.806 166 L CB 1.106 43.165 42.059 0.001 0.000 1.175 166 L HN 0.846 nan 8.230 nan 0.000 0.431 167 L N 7.347 128.569 121.223 -0.001 0.000 2.262 167 L HA 0.449 4.789 4.340 0.000 0.000 0.288 167 L C -0.685 176.078 176.870 -0.180 0.000 1.035 167 L CA -0.194 54.531 54.840 -0.193 0.000 0.820 167 L CB 0.763 42.504 42.059 -0.532 0.000 1.204 167 L HN 0.610 nan 8.230 nan 0.000 0.424 168 I N 6.459 126.929 120.570 -0.166 0.000 2.321 168 I HA 0.353 4.524 4.170 0.000 0.000 0.291 168 I C -0.090 175.925 176.117 -0.169 0.000 0.998 168 I CA -0.368 60.852 61.300 -0.134 0.000 1.227 168 I CB 1.508 39.460 38.000 -0.080 0.000 1.368 168 I HN 0.438 nan 8.210 nan 0.000 0.466 169 I N 5.306 125.784 120.570 -0.154 0.000 2.354 169 I HA 0.229 4.399 4.170 0.000 0.000 0.286 169 I C -0.707 175.357 176.117 -0.089 0.000 1.007 169 I CA -0.370 60.845 61.300 -0.142 0.000 1.167 169 I CB 1.424 39.337 38.000 -0.145 0.000 1.320 169 I HN 0.503 nan 8.210 nan 0.000 0.458 170 D N 7.193 127.553 120.400 -0.067 0.000 2.392 170 D HA 0.322 4.962 4.640 0.000 0.000 0.228 170 D C -1.152 175.126 176.300 -0.036 0.000 1.074 170 D CA -0.437 53.537 54.000 -0.044 0.000 0.838 170 D CB 1.391 42.175 40.800 -0.026 0.000 1.067 170 D HN 0.240 nan 8.370 nan 0.000 0.511 171 L N 4.877 126.076 121.223 -0.040 0.000 2.272 171 L HA 0.704 5.044 4.340 0.000 0.000 0.284 171 L C 0.373 177.218 176.870 -0.042 0.000 1.045 171 L CA -0.154 54.663 54.840 -0.038 0.000 0.842 171 L CB 0.796 42.832 42.059 -0.039 0.000 1.224 171 L HN 0.443 nan 8.230 nan 0.000 0.430 172 G N 2.451 111.227 108.800 -0.039 0.000 2.583 172 G HA2 0.423 4.383 3.960 0.000 0.000 0.280 172 G HA3 0.423 4.383 3.960 0.000 0.000 0.280 172 G C 0.723 175.586 174.900 -0.062 0.000 1.376 172 G CA -0.172 44.897 45.100 -0.052 0.000 1.043 172 G HN 0.721 nan 8.290 nan 0.000 0.538 173 G N -1.449 107.303 108.800 -0.080 0.000 2.408 173 G HA2 0.048 4.008 3.960 0.000 0.000 0.217 173 G HA3 0.048 4.008 3.960 0.000 0.000 0.217 173 G C 1.343 176.196 174.900 -0.079 0.000 1.150 173 G CA 2.158 47.203 45.100 -0.092 0.000 0.776 173 G HN 1.181 nan 8.290 nan 0.000 0.542 174 T N -2.859 111.652 114.554 -0.071 0.000 3.144 174 T HA 0.361 4.711 4.350 0.000 0.000 0.290 174 T C 0.436 175.120 174.700 -0.027 0.000 0.966 174 T CA 0.682 62.749 62.100 -0.054 0.000 0.907 174 T CB 0.505 69.332 68.868 -0.069 0.000 1.152 174 T HN 0.503 nan 8.240 nan 0.000 0.532 175 T N 0.134 114.676 114.554 -0.020 0.000 2.864 175 T HA 0.740 5.090 4.350 0.000 0.000 0.299 175 T C -1.768 172.936 174.700 0.007 0.000 1.166 175 T CA -0.939 61.165 62.100 0.007 0.000 1.007 175 T CB 2.100 70.981 68.868 0.022 0.000 1.219 175 T HN 0.251 nan 8.240 nan 0.000 0.506 176 L N 1.479 122.719 121.223 0.028 0.000 2.406 176 L HA 0.726 5.066 4.340 0.000 0.000 0.270 176 L C -1.890 175.014 176.870 0.057 0.000 0.982 176 L CA -0.252 54.600 54.840 0.019 0.000 0.843 176 L CB 1.470 43.530 42.059 0.002 0.000 1.225 176 L HN 0.715 nan 8.230 nan 0.000 0.412 177 D N 5.917 126.344 120.400 0.044 0.000 2.375 177 D HA 0.596 5.236 4.640 0.000 0.000 0.247 177 D C -0.572 175.747 176.300 0.031 0.000 1.061 177 D CA 0.214 54.263 54.000 0.083 0.000 0.834 177 D CB 2.405 43.255 40.800 0.083 0.000 1.247 177 D HN 0.451 nan 8.370 nan 0.000 0.489 178 I N 1.136 121.742 120.570 0.060 0.000 2.509 178 I HA 0.415 4.585 4.170 0.000 0.000 0.293 178 I C -0.047 176.063 176.117 -0.012 0.000 1.020 178 I CA -0.674 60.554 61.300 -0.120 0.000 1.088 178 I CB 1.913 39.668 38.000 -0.410 0.000 1.267 178 I HN 0.303 nan 8.210 nan 0.000 0.430 179 S N 4.494 120.136 115.700 -0.096 0.000 2.595 179 S HA 0.567 5.037 4.470 0.000 0.000 0.281 179 S C -1.095 173.513 174.600 0.013 0.000 1.117 179 S CA -0.816 57.426 58.200 0.070 0.000 0.873 179 S CB 2.348 65.584 63.200 0.059 0.000 1.108 179 S HN 0.672 nan 8.310 nan 0.000 0.477 180 Q N 1.614 121.518 119.800 0.174 0.000 2.309 180 Q HA 0.629 4.969 4.340 0.000 0.000 0.270 180 Q C -1.889 174.179 176.000 0.112 0.000 1.023 180 Q CA -0.670 55.230 55.803 0.162 0.000 0.758 180 Q CB 1.599 30.548 28.738 0.352 0.000 1.247 180 Q HN 0.703 nan 8.270 nan 0.000 0.455 181 V N 4.547 124.503 119.914 0.070 0.000 2.495 181 V HA 0.422 4.542 4.120 0.000 0.000 0.298 181 V C 0.053 176.179 176.094 0.052 0.000 1.031 181 V CA -0.965 61.362 62.300 0.045 0.000 0.871 181 V CB 1.677 33.514 31.823 0.023 0.000 0.988 181 V HN 0.869 nan 8.190 nan 0.000 0.432 182 M N 2.775 122.404 119.600 0.047 0.000 2.243 182 M HA 0.267 4.747 4.480 0.000 0.000 0.341 182 M C 1.043 177.358 176.300 0.024 0.000 1.130 182 M CA 0.051 55.378 55.300 0.045 0.000 1.162 182 M CB 0.225 32.850 32.600 0.042 0.000 1.497 182 M HN 0.836 nan 8.290 nan 0.000 0.456 183 G N 2.226 111.033 108.800 0.012 0.000 2.368 183 G HA2 -0.003 3.957 3.960 0.000 0.000 0.233 183 G HA3 -0.003 3.957 3.960 0.000 0.000 0.233 183 G C 0.264 175.155 174.900 -0.015 0.000 1.267 183 G CA -0.291 44.794 45.100 -0.025 0.000 0.873 183 G HN 0.854 nan 8.290 nan 0.000 0.539 184 K N 0.375 120.751 120.400 -0.040 0.000 3.117 184 K HA -0.178 4.142 4.320 0.000 0.000 0.269 184 K C 0.919 177.553 176.600 0.056 0.000 1.098 184 K CA 0.475 56.755 56.287 -0.013 0.000 0.785 184 K CB -1.337 31.157 32.500 -0.011 0.000 1.242 184 K HN 0.619 nan 8.250 nan 0.000 0.491 185 L N 0.049 121.317 121.223 0.075 0.000 4.061 185 L HA -0.301 4.039 4.340 0.000 0.000 0.466 185 L C 0.861 177.773 176.870 0.071 0.000 1.140 185 L CA 1.084 55.984 54.840 0.100 0.000 0.764 185 L CB -0.907 41.258 42.059 0.177 0.000 1.688 185 L HN 0.548 nan 8.230 nan 0.000 0.855 186 S N -1.445 114.285 115.700 0.049 0.000 2.671 186 S HA 0.504 4.975 4.470 0.000 0.000 0.220 186 S C 0.738 175.360 174.600 0.035 0.000 0.951 186 S CA 0.188 58.413 58.200 0.041 0.000 0.932 186 S CB 0.868 64.087 63.200 0.032 0.000 0.777 186 S HN 0.931 nan 8.310 nan 0.000 0.508 187 G N 0.571 109.390 108.800 0.033 0.000 2.352 187 G HA2 0.310 4.270 3.960 0.000 0.000 0.303 187 G HA3 0.310 4.270 3.960 0.000 0.000 0.303 187 G C -1.471 173.432 174.900 0.004 0.000 1.593 187 G CA -1.187 43.924 45.100 0.019 0.000 0.963 187 G HN 0.257 nan 8.290 nan 0.000 0.685 188 I N 2.105 122.658 120.570 -0.030 0.000 2.307 188 I HA 0.264 4.434 4.170 0.000 0.000 0.289 188 I C 1.466 177.574 176.117 -0.015 0.000 1.021 188 I CA -0.406 60.861 61.300 -0.055 0.000 1.224 188 I CB 1.693 39.578 38.000 -0.192 0.000 1.376 188 I HN 0.559 nan 8.210 nan 0.000 0.470 189 S N 5.506 121.227 115.700 0.035 0.000 2.371 189 S HA 0.012 4.482 4.470 0.000 0.000 0.224 189 S C 0.628 175.262 174.600 0.057 0.000 1.029 189 S CA 1.203 59.439 58.200 0.059 0.000 0.978 189 S CB 0.184 63.448 63.200 0.108 0.000 0.833 189 S HN 0.680 nan 8.310 nan 0.000 0.466 190 K N -0.460 120.002 120.400 0.104 0.000 2.598 190 K HA 0.452 4.772 4.320 0.000 0.000 0.271 190 K C -2.197 174.538 176.600 0.225 0.000 0.947 190 K CA -0.544 55.804 56.287 0.103 0.000 0.854 190 K CB 1.091 33.592 32.500 0.002 0.000 1.401 190 K HN 0.187 nan 8.250 nan 0.000 0.415 191 I N 3.120 123.791 120.570 0.169 0.000 2.533 191 I HA 0.321 4.491 4.170 0.000 0.000 0.290 191 I C -1.501 174.778 176.117 0.270 0.000 1.056 191 I CA -0.833 60.604 61.300 0.228 0.000 1.057 191 I CB 1.973 40.040 38.000 0.111 0.000 1.240 191 I HN 0.587 nan 8.210 nan 0.000 0.423 192 Y N 4.966 125.451 120.300 0.309 0.000 2.363 192 Y HA 0.626 5.176 4.550 0.000 0.000 0.325 192 Y C 0.204 176.202 175.900 0.165 0.000 0.984 192 Y CA -0.680 57.571 58.100 0.250 0.000 1.248 192 Y CB 1.682 40.399 38.460 0.428 0.000 1.116 192 Y HN 0.576 nan 8.280 nan 0.000 0.470 193 G N 3.835 112.736 108.800 0.168 0.000 2.335 193 G HA2 0.342 4.302 3.960 0.000 0.000 0.316 193 G HA3 0.342 4.302 3.960 0.000 0.000 0.316 193 G C -1.588 173.429 174.900 0.193 0.000 1.129 193 G CA -0.363 44.841 45.100 0.174 0.000 0.899 193 G HN 0.558 nan 8.290 nan 0.000 0.448 194 D N 1.129 121.661 120.400 0.220 0.000 2.421 194 D HA 0.213 4.853 4.640 0.000 0.000 0.254 194 D C 1.016 177.380 176.300 0.107 0.000 1.238 194 D CA -0.619 53.498 54.000 0.196 0.000 0.919 194 D CB 1.333 42.281 40.800 0.247 0.000 1.152 194 D HN 0.249 nan 8.370 nan 0.000 0.552 195 S N 1.212 116.960 115.700 0.079 0.000 2.634 195 S HA -0.012 4.458 4.470 0.000 0.000 0.221 195 S C 1.445 176.066 174.600 0.036 0.000 0.952 195 S CA 0.247 58.478 58.200 0.050 0.000 0.930 195 S CB -0.173 63.054 63.200 0.046 0.000 0.780 195 S HN 0.289 nan 8.310 nan 0.000 0.498 196 S N 1.638 117.365 115.700 0.044 0.000 2.496 196 S HA 0.308 4.778 4.470 0.000 0.000 0.224 196 S C 0.572 175.181 174.600 0.015 0.000 0.996 196 S CA -0.172 58.046 58.200 0.031 0.000 0.927 196 S CB -0.759 62.465 63.200 0.040 0.000 0.774 196 S HN 0.834 nan 8.310 nan 0.000 0.524 197 L N -3.584 117.646 121.223 0.013 0.000 2.518 197 L HA 0.944 5.284 4.340 0.000 0.000 0.257 197 L C -0.442 176.422 176.870 -0.011 0.000 0.980 197 L CA -0.850 53.989 54.840 -0.003 0.000 0.837 197 L CB 1.408 43.465 42.059 -0.004 0.000 1.410 197 L HN 0.131 nan 8.230 nan 0.000 0.410 198 G N 0.578 109.364 108.800 -0.024 0.000 2.634 198 G HA2 0.423 4.383 3.960 0.000 0.000 0.309 198 G HA3 0.423 4.383 3.960 0.000 0.000 0.309 198 G C 0.018 174.893 174.900 -0.041 0.000 1.299 198 G CA 0.041 45.121 45.100 -0.034 0.000 0.798 198 G HN 0.436 nan 8.290 nan 0.000 0.490 199 V N 1.376 121.260 119.914 -0.050 0.000 2.626 199 V HA -0.136 3.984 4.120 0.000 0.000 0.252 199 V C 3.158 179.219 176.094 -0.055 0.000 1.067 199 V CA 2.683 64.952 62.300 -0.053 0.000 1.081 199 V CB -0.329 31.456 31.823 -0.062 0.000 0.686 199 V HN 0.906 nan 8.190 nan 0.000 0.468 200 S N 0.114 115.778 115.700 -0.060 0.000 2.440 200 S HA -0.231 4.239 4.470 0.000 0.000 0.238 200 S C 1.951 176.523 174.600 -0.046 0.000 1.010 200 S CA 1.741 59.905 58.200 -0.061 0.000 0.972 200 S CB -0.641 62.520 63.200 -0.067 0.000 0.774 200 S HN 0.600 nan 8.310 nan 0.000 0.501 201 L N 1.267 122.467 121.223 -0.038 0.000 1.994 201 L HA -0.082 4.258 4.340 0.000 0.000 0.208 201 L C 2.451 179.304 176.870 -0.028 0.000 1.071 201 L CA 1.727 56.550 54.840 -0.029 0.000 0.745 201 L CB -0.443 41.601 42.059 -0.025 0.000 0.892 201 L HN 0.283 nan 8.230 nan 0.000 0.431 202 V N -0.692 119.203 119.914 -0.030 0.000 2.343 202 V HA -0.274 3.846 4.120 0.000 0.000 0.247 202 V C 2.526 178.603 176.094 -0.028 0.000 1.051 202 V CA 2.235 64.518 62.300 -0.027 0.000 1.036 202 V CB -1.245 30.560 31.823 -0.030 0.000 0.654 202 V HN 0.502 nan 8.190 nan 0.000 0.451 203 T N 1.156 115.687 114.554 -0.039 0.000 2.635 203 T HA -0.238 4.112 4.350 0.000 0.000 0.267 203 T C 2.155 176.834 174.700 -0.035 0.000 1.040 203 T CA 2.371 64.445 62.100 -0.043 0.000 1.156 203 T CB -0.478 68.352 68.868 -0.063 0.000 0.863 203 T HN 0.757 nan 8.240 nan 0.000 0.430 204 S N 1.808 117.488 115.700 -0.034 0.000 2.399 204 S HA 0.043 4.513 4.470 0.000 0.000 0.231 204 S C 2.376 176.965 174.600 -0.018 0.000 1.022 204 S CA 0.949 59.133 58.200 -0.027 0.000 0.983 204 S CB -0.559 62.625 63.200 -0.027 0.000 0.803 204 S HN 0.515 nan 8.310 nan 0.000 0.480 205 A N 1.322 124.132 122.820 -0.016 0.000 1.933 205 A HA 0.091 4.411 4.320 0.000 0.000 0.218 205 A C 2.378 179.958 177.584 -0.005 0.000 1.175 205 A CA 1.569 53.600 52.037 -0.010 0.000 0.628 205 A CB -0.952 18.042 19.000 -0.010 0.000 0.814 205 A HN 0.458 nan 8.150 nan 0.000 0.444 206 V N -0.026 119.884 119.914 -0.006 0.000 2.379 206 V HA -0.200 3.920 4.120 0.000 0.000 0.245 206 V C 2.327 178.423 176.094 0.003 0.000 1.044 206 V CA 2.126 64.428 62.300 0.002 0.000 1.036 206 V CB -0.558 31.267 31.823 0.005 0.000 0.664 206 V HN 0.525 nan 8.190 nan 0.000 0.453 207 K N -0.254 120.143 120.400 -0.004 0.000 2.280 207 K HA -0.167 4.153 4.320 0.000 0.000 0.202 207 K C 1.649 178.249 176.600 -0.001 0.000 1.047 207 K CA 1.380 57.665 56.287 -0.004 0.000 0.942 207 K CB -0.125 32.367 32.500 -0.013 0.000 0.739 207 K HN 0.503 nan 8.250 nan 0.000 0.457 208 D N 0.179 120.578 120.400 -0.002 0.000 2.262 208 D HA 0.017 4.657 4.640 0.000 0.000 0.212 208 D C 1.831 178.132 176.300 0.003 0.000 0.964 208 D CA 0.632 54.632 54.000 -0.001 0.000 0.875 208 D CB 0.101 40.899 40.800 -0.003 0.000 0.996 208 D HN 0.096 nan 8.370 nan 0.000 0.497 209 A N 0.593 123.415 122.820 0.004 0.000 2.024 209 A HA -0.089 4.231 4.320 0.000 0.000 0.220 209 A C 1.188 178.778 177.584 0.010 0.000 1.164 209 A CA 0.918 52.960 52.037 0.007 0.000 0.643 209 A CB -0.277 18.728 19.000 0.009 0.000 0.806 209 A HN 0.202 nan 8.150 nan 0.000 0.451 210 L N 0.571 121.800 121.223 0.011 0.000 2.401 210 L HA 0.217 4.557 4.340 0.000 0.000 0.263 210 L C -0.237 176.640 176.870 0.010 0.000 1.004 210 L CA -0.485 54.362 54.840 0.013 0.000 0.881 210 L CB 1.653 43.723 42.059 0.019 0.000 1.219 210 L HN 0.001 nan 8.230 nan 0.000 0.441 211 S N 3.628 119.333 115.700 0.008 0.000 3.364 211 S HA -0.006 4.464 4.470 0.000 0.000 0.398 211 S C -0.058 174.548 174.600 0.009 0.000 1.011 211 S CA 0.187 58.391 58.200 0.007 0.000 1.756 211 S CB -0.590 62.614 63.200 0.007 0.000 1.100 211 S HN 0.218 nan 8.310 nan 0.000 0.613 212 L N 2.610 123.837 121.223 0.007 0.000 2.346 212 L HA 0.641 4.981 4.340 0.000 0.000 0.274 212 L C 0.225 177.098 176.870 0.005 0.000 1.007 212 L CA -0.763 54.082 54.840 0.009 0.000 0.818 212 L CB 1.306 43.371 42.059 0.010 0.000 1.284 212 L HN 0.521 nan 8.230 nan 0.000 0.424 213 A N 4.255 127.080 122.820 0.007 0.000 2.526 213 A HA 0.148 4.469 4.320 0.000 0.000 0.267 213 A C 0.361 177.941 177.584 -0.005 0.000 1.095 213 A CA -0.026 52.013 52.037 0.003 0.000 0.775 213 A CB -0.642 18.363 19.000 0.008 0.000 1.036 213 A HN 0.663 nan 8.150 nan 0.000 0.510 214 R N 2.688 123.183 120.500 -0.010 0.000 2.824 214 R HA 0.205 4.545 4.340 0.000 0.000 0.240 214 R C 0.133 176.418 176.300 -0.026 0.000 1.548 214 R CA 0.830 56.918 56.100 -0.020 0.000 1.119 214 R CB -0.496 29.793 30.300 -0.018 0.000 1.189 214 R HN 0.838 nan 8.270 nan 0.000 0.596 215 T N -3.050 111.485 114.554 -0.032 0.000 2.821 215 T HA 0.174 4.524 4.350 0.000 0.000 0.306 215 T C 0.464 175.128 174.700 -0.059 0.000 1.313 215 T CA -1.219 60.856 62.100 -0.042 0.000 1.012 215 T CB 1.582 70.434 68.868 -0.027 0.000 1.298 215 T HN 0.127 nan 8.240 nan 0.000 0.502 216 K N 1.007 121.358 120.400 -0.082 0.000 2.281 216 K HA 0.086 4.406 4.320 0.000 0.000 0.203 216 K C 2.050 178.611 176.600 -0.065 0.000 1.046 216 K CA 2.056 58.275 56.287 -0.113 0.000 0.938 216 K CB -1.073 31.347 32.500 -0.134 0.000 0.737 216 K HN 0.759 nan 8.250 nan 0.000 0.458 217 G N -0.133 108.669 108.800 0.003 0.000 2.545 217 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 217 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 217 G C 1.416 176.391 174.900 0.124 0.000 1.218 217 G CA 1.346 46.505 45.100 0.098 0.000 0.787 217 G HN 0.493 nan 8.290 nan 0.000 0.571 218 S N 1.110 116.838 115.700 0.046 0.000 2.603 218 S HA -0.046 4.424 4.470 0.000 0.000 0.229 218 S C 2.288 176.877 174.600 -0.018 0.000 0.972 218 S CA 1.353 59.580 58.200 0.044 0.000 0.935 218 S CB -0.306 62.908 63.200 0.024 0.000 0.769 218 S HN 0.629 nan 8.310 nan 0.000 0.536 219 S N 0.935 116.547 115.700 -0.146 0.000 2.419 219 S HA -0.176 4.294 4.470 0.000 0.000 0.235 219 S C 1.474 175.879 174.600 -0.325 0.000 1.019 219 S CA 0.819 58.849 58.200 -0.284 0.000 0.982 219 S CB -0.971 61.968 63.200 -0.436 0.000 0.789 219 S HN 0.626 nan 8.310 nan 0.000 0.490 220 Y N 1.195 121.514 120.300 0.032 0.000 2.263 220 Y HA 0.217 4.767 4.550 0.000 0.000 0.292 220 Y C 2.375 178.315 175.900 0.066 0.000 1.130 220 Y CA 0.469 58.599 58.100 0.049 0.000 1.179 220 Y CB -0.507 37.988 38.460 0.058 0.000 0.998 220 Y HN 0.235 nan 8.280 nan 0.000 0.532 221 L N -0.544 120.784 121.223 0.174 0.000 2.005 221 L HA -0.181 4.159 4.340 0.000 0.000 0.207 221 L C 2.544 179.475 176.870 0.103 0.000 1.072 221 L CA 1.465 56.390 54.840 0.142 0.000 0.744 221 L CB -0.621 41.502 42.059 0.107 0.000 0.895 221 L HN 0.261 nan 8.230 nan 0.000 0.433 222 A N -0.383 122.464 122.820 0.045 0.000 1.917 222 A HA -0.293 4.027 4.320 0.000 0.000 0.219 222 A C 1.940 179.535 177.584 0.017 0.000 1.182 222 A CA 2.173 54.221 52.037 0.018 0.000 0.633 222 A CB -0.764 18.222 19.000 -0.023 0.000 0.819 222 A HN 0.521 nan 8.150 nan 0.000 0.448 223 D N -0.122 120.280 120.400 0.003 0.000 2.097 223 D HA -0.135 4.505 4.640 0.000 0.000 0.195 223 D C 1.398 177.718 176.300 0.034 0.000 0.989 223 D CA 1.482 55.480 54.000 -0.003 0.000 0.827 223 D CB -0.361 40.430 40.800 -0.014 0.000 0.966 223 D HN 0.361 nan 8.370 nan 0.000 0.456 224 D N 0.423 120.896 120.400 0.121 0.000 2.123 224 D HA -0.114 4.526 4.640 0.000 0.000 0.196 224 D C 2.287 178.715 176.300 0.214 0.000 0.992 224 D CA 0.448 54.580 54.000 0.220 0.000 0.833 224 D CB -0.238 40.776 40.800 0.358 0.000 0.954 224 D HN 0.317 nan 8.370 nan 0.000 0.455 225 I N 0.739 121.414 120.570 0.176 0.000 2.202 225 I HA -0.214 3.956 4.170 0.000 0.000 0.242 225 I C 2.284 178.440 176.117 0.065 0.000 1.091 225 I CA 0.509 61.900 61.300 0.151 0.000 1.368 225 I CB -0.098 37.971 38.000 0.116 0.000 1.058 225 I HN -0.018 nan 8.210 nan 0.000 0.410 226 I N 0.906 121.486 120.570 0.017 0.000 2.163 226 I HA -0.299 3.871 4.170 0.000 0.000 0.243 226 I C 2.617 178.690 176.117 -0.074 0.000 1.085 226 I CA 2.067 63.353 61.300 -0.024 0.000 1.347 226 I CB -0.881 37.097 38.000 -0.037 0.000 1.044 226 I HN 0.224 nan 8.210 nan 0.000 0.408 227 I N 0.112 120.596 120.570 -0.143 0.000 2.226 227 I HA -0.275 3.896 4.170 0.000 0.000 0.245 227 I C 1.688 177.550 176.117 -0.426 0.000 1.100 227 I CA 1.283 62.397 61.300 -0.310 0.000 1.374 227 I CB -0.343 37.387 38.000 -0.450 0.000 1.057 227 I HN 0.277 nan 8.210 nan 0.000 0.413 228 H N 1.111 120.059 119.070 -0.204 0.000 2.550 228 H HA 0.163 4.720 4.556 0.000 0.000 0.304 228 H C 1.406 176.698 175.328 -0.060 0.000 1.086 228 H CA -0.050 55.862 56.048 -0.227 0.000 1.089 228 H CB -0.042 29.351 29.762 -0.615 0.000 1.528 228 H HN 0.457 nan 8.280 nan 0.000 0.539 229 R N 0.700 121.217 120.500 0.028 0.000 2.237 229 R HA -0.029 4.311 4.340 0.000 0.000 0.219 229 R C 0.876 177.202 176.300 0.044 0.000 1.080 229 R CA 0.894 57.021 56.100 0.045 0.000 0.995 229 R CB -0.043 30.266 30.300 0.014 0.000 0.875 229 R HN 0.063 nan 8.270 nan 0.000 0.462 230 K N 0.381 120.802 120.400 0.034 0.000 2.358 230 K HA 0.046 4.366 4.320 0.000 0.000 0.197 230 K C -0.549 176.083 176.600 0.054 0.000 1.025 230 K CA 0.135 56.442 56.287 0.033 0.000 1.104 230 K CB 0.505 33.012 32.500 0.013 0.000 0.855 230 K HN 0.063 nan 8.250 nan 0.000 0.531 231 D N 0.625 121.078 120.400 0.089 0.000 2.462 231 D HA 0.130 4.770 4.640 0.000 0.000 0.249 231 D C 0.492 176.868 176.300 0.127 0.000 1.117 231 D CA -0.264 53.802 54.000 0.110 0.000 0.900 231 D CB 0.384 41.273 40.800 0.148 0.000 1.039 231 D HN -0.139 nan 8.370 nan 0.000 0.516 232 N N 2.822 121.573 118.700 0.085 0.000 2.258 232 N HA -0.166 4.574 4.740 0.000 0.000 0.187 232 N C 1.047 176.597 175.510 0.065 0.000 1.012 232 N CA 0.620 53.713 53.050 0.071 0.000 0.870 232 N CB 0.106 38.619 38.487 0.044 0.000 0.977 232 N HN 0.504 nan 8.380 nan 0.000 0.434 233 N N 0.620 119.361 118.700 0.069 0.000 2.025 233 N HA -0.194 4.546 4.740 0.000 0.000 0.194 233 N C 1.779 177.311 175.510 0.036 0.000 1.044 233 N CA 0.906 53.984 53.050 0.046 0.000 0.851 233 N CB -0.832 37.685 38.487 0.051 0.000 1.036 233 N HN 0.392 nan 8.380 nan 0.000 0.422 234 Y N 1.942 122.223 120.300 -0.032 0.000 2.145 234 Y HA -0.101 4.449 4.550 0.000 0.000 0.286 234 Y C 2.380 178.246 175.900 -0.057 0.000 1.145 234 Y CA 1.329 59.377 58.100 -0.088 0.000 1.148 234 Y CB -0.398 37.957 38.460 -0.175 0.000 0.981 234 Y HN -0.024 nan 8.280 nan 0.000 0.507 235 L N 0.159 121.500 121.223 0.197 0.000 2.042 235 L HA -0.291 4.049 4.340 0.000 0.000 0.210 235 L C 2.463 179.332 176.870 -0.002 0.000 1.076 235 L CA 1.797 56.715 54.840 0.131 0.000 0.749 235 L CB -0.610 41.530 42.059 0.135 0.000 0.893 235 L HN 0.196 nan 8.230 nan 0.000 0.432 236 K N -0.474 119.915 120.400 -0.019 0.000 2.057 236 K HA -0.245 4.075 4.320 0.000 0.000 0.207 236 K C 2.224 178.773 176.600 -0.085 0.000 1.049 236 K CA 1.438 57.702 56.287 -0.038 0.000 0.931 236 K CB -0.071 32.414 32.500 -0.026 0.000 0.714 236 K HN 0.122 nan 8.250 nan 0.000 0.440 237 Q N 0.701 120.408 119.800 -0.155 0.000 2.123 237 Q HA -0.091 4.249 4.340 0.000 0.000 0.199 237 Q C 1.889 177.751 176.000 -0.229 0.000 0.966 237 Q CA 1.415 57.099 55.803 -0.198 0.000 0.845 237 Q CB 0.064 28.644 28.738 -0.264 0.000 0.907 237 Q HN 0.008 nan 8.270 nan 0.000 0.439 238 R N -0.462 119.850 120.500 -0.313 0.000 2.119 238 R HA 0.152 4.492 4.340 0.000 0.000 0.222 238 R C -0.164 176.087 176.300 -0.081 0.000 1.088 238 R CA 0.702 56.666 56.100 -0.228 0.000 0.984 238 R CB 0.338 30.504 30.300 -0.223 0.000 0.884 238 R HN 0.170 nan 8.270 nan 0.000 0.447 239 I N 1.457 121.992 120.570 -0.059 0.000 2.371 239 I HA 0.138 4.308 4.170 0.000 0.000 0.282 239 I C -0.024 176.077 176.117 -0.027 0.000 1.031 239 I CA -0.302 60.986 61.300 -0.020 0.000 1.180 239 I CB 1.448 39.452 38.000 0.006 0.000 1.336 239 I HN 0.157 nan 8.210 nan 0.000 0.467 240 N N 3.026 121.711 118.700 -0.024 0.000 2.573 240 N HA -0.086 4.654 4.740 0.000 0.000 0.187 240 N C 0.204 175.706 175.510 -0.013 0.000 1.107 240 N CA 0.889 53.926 53.050 -0.022 0.000 0.918 240 N CB 0.371 38.846 38.487 -0.019 0.000 0.966 240 N HN 0.592 nan 8.380 nan 0.000 0.448 241 D N 0.537 120.933 120.400 -0.007 0.000 2.303 241 D HA 0.110 4.750 4.640 0.000 0.000 0.236 241 D C 0.582 176.882 176.300 0.000 0.000 1.068 241 D CA -0.218 53.781 54.000 -0.002 0.000 0.830 241 D CB 1.365 42.166 40.800 0.002 0.000 1.109 241 D HN 0.043 nan 8.370 nan 0.000 0.496 242 E N 2.304 122.504 120.200 0.000 0.000 2.072 242 E HA -0.137 4.213 4.350 0.000 0.000 0.191 242 E C 1.271 177.875 176.600 0.006 0.000 0.985 242 E CA 0.664 57.065 56.400 0.003 0.000 0.801 242 E CB 0.214 29.915 29.700 0.001 0.000 0.750 242 E HN 0.469 nan 8.360 nan 0.000 0.452 243 N N 1.353 120.057 118.700 0.005 0.000 2.166 243 N HA -0.135 4.605 4.740 0.000 0.000 0.186 243 N C 1.434 176.949 175.510 0.009 0.000 1.019 243 N CA 0.995 54.049 53.050 0.006 0.000 0.856 243 N CB -0.079 38.411 38.487 0.005 0.000 0.993 243 N HN 0.190 nan 8.380 nan 0.000 0.426 244 K N 0.651 121.056 120.400 0.009 0.000 2.365 244 K HA 0.091 4.411 4.320 0.000 0.000 0.199 244 K C 1.919 178.529 176.600 0.017 0.000 1.045 244 K CA 0.351 56.646 56.287 0.012 0.000 0.962 244 K CB 0.158 32.665 32.500 0.012 0.000 0.759 244 K HN 0.206 nan 8.250 nan 0.000 0.469 245 I N 1.071 121.652 120.570 0.017 0.000 2.233 245 I HA -0.257 3.913 4.170 0.000 0.000 0.243 245 I C 2.541 178.671 176.117 0.022 0.000 1.093 245 I CA 1.279 62.593 61.300 0.024 0.000 1.380 245 I CB -0.379 37.635 38.000 0.024 0.000 1.067 245 I HN 0.195 nan 8.210 nan 0.000 0.413 246 S N 1.294 117.004 115.700 0.017 0.000 2.383 246 S HA -0.123 4.347 4.470 0.000 0.000 0.227 246 S C 2.007 176.615 174.600 0.013 0.000 1.026 246 S CA 0.737 58.946 58.200 0.015 0.000 0.981 246 S CB -0.483 62.724 63.200 0.011 0.000 0.818 246 S HN 0.225 nan 8.310 nan 0.000 0.472 247 I N 2.013 122.591 120.570 0.013 0.000 2.163 247 I HA -0.063 4.107 4.170 0.000 0.000 0.240 247 I C 2.592 178.716 176.117 0.012 0.000 1.081 247 I CA 0.737 62.043 61.300 0.011 0.000 1.353 247 I CB -1.676 36.330 38.000 0.010 0.000 1.054 247 I HN 0.217 nan 8.210 nan 0.000 0.407 248 V N 0.780 120.704 119.914 0.017 0.000 2.490 248 V HA -0.249 3.871 4.120 0.000 0.000 0.250 248 V C 2.525 178.630 176.094 0.019 0.000 1.061 248 V CA 2.106 64.418 62.300 0.019 0.000 1.064 248 V CB -1.164 30.675 31.823 0.028 0.000 0.670 248 V HN 0.444 nan 8.190 nan 0.000 0.461 249 T N 0.504 115.070 114.554 0.020 0.000 2.867 249 T HA -0.175 4.176 4.350 0.000 0.000 0.268 249 T C 1.788 176.494 174.700 0.011 0.000 1.057 249 T CA 1.645 63.755 62.100 0.018 0.000 1.136 249 T CB -0.177 68.703 68.868 0.021 0.000 0.874 249 T HN 0.884 nan 8.240 nan 0.000 0.466 250 E N 1.534 121.739 120.200 0.009 0.000 2.107 250 E HA 0.046 4.396 4.350 0.000 0.000 0.191 250 E C 2.377 178.979 176.600 0.003 0.000 0.982 250 E CA 0.937 57.340 56.400 0.006 0.000 0.809 250 E CB -0.335 29.368 29.700 0.005 0.000 0.756 250 E HN 0.421 nan 8.360 nan 0.000 0.459 251 A N 1.208 124.031 122.820 0.004 0.000 1.929 251 A HA -0.029 4.291 4.320 0.000 0.000 0.216 251 A C 2.233 179.817 177.584 -0.000 0.000 1.176 251 A CA 1.342 53.380 52.037 0.002 0.000 0.628 251 A CB -0.509 18.493 19.000 0.003 0.000 0.816 251 A HN 0.367 nan 8.150 nan 0.000 0.444 252 M N -0.077 119.524 119.600 0.002 0.000 2.175 252 M HA -0.140 4.340 4.480 0.000 0.000 0.264 252 M C 1.668 177.966 176.300 -0.004 0.000 1.063 252 M CA 1.719 57.018 55.300 -0.001 0.000 1.119 252 M CB -0.302 32.301 32.600 0.005 0.000 1.377 252 M HN 0.566 nan 8.290 nan 0.000 0.415 253 N N -0.349 118.349 118.700 -0.002 0.000 2.216 253 N HA -0.182 4.558 4.740 0.000 0.000 0.183 253 N C 1.506 177.012 175.510 -0.007 0.000 1.017 253 N CA 1.395 54.442 53.050 -0.005 0.000 0.861 253 N CB -0.131 38.355 38.487 -0.002 0.000 0.986 253 N HN 0.563 nan 8.380 nan 0.000 0.428 254 E N 1.639 121.836 120.200 -0.006 0.000 2.072 254 E HA -0.114 4.236 4.350 0.000 0.000 0.191 254 E C 2.005 178.599 176.600 -0.010 0.000 0.985 254 E CA 1.126 57.522 56.400 -0.007 0.000 0.801 254 E CB -0.170 29.527 29.700 -0.005 0.000 0.750 254 E HN 0.229 nan 8.360 nan 0.000 0.452 255 A N 1.670 124.484 122.820 -0.010 0.000 1.902 255 A HA -0.082 4.238 4.320 0.000 0.000 0.217 255 A C 2.323 179.897 177.584 -0.017 0.000 1.181 255 A CA 1.290 53.318 52.037 -0.014 0.000 0.623 255 A CB -0.692 18.299 19.000 -0.015 0.000 0.818 255 A HN 0.294 nan 8.150 nan 0.000 0.443 256 L N -1.282 119.930 121.223 -0.017 0.000 2.056 256 L HA -0.155 4.185 4.340 0.000 0.000 0.207 256 L C 2.827 179.684 176.870 -0.021 0.000 1.078 256 L CA 1.318 56.146 54.840 -0.020 0.000 0.749 256 L CB -0.502 41.546 42.059 -0.018 0.000 0.901 256 L HN 0.339 nan 8.230 nan 0.000 0.433 257 R N 0.277 120.766 120.500 -0.018 0.000 2.127 257 R HA -0.168 4.172 4.340 0.000 0.000 0.238 257 R C 2.297 178.583 176.300 -0.022 0.000 1.134 257 R CA 1.284 57.373 56.100 -0.019 0.000 0.975 257 R CB -0.114 30.177 30.300 -0.014 0.000 0.865 257 R HN 0.387 nan 8.270 nan 0.000 0.447 258 K N 0.020 120.408 120.400 -0.020 0.000 2.057 258 K HA -0.113 4.207 4.320 0.000 0.000 0.206 258 K C 1.959 178.542 176.600 -0.028 0.000 1.050 258 K CA 0.917 57.192 56.287 -0.021 0.000 0.935 258 K CB -0.079 32.411 32.500 -0.016 0.000 0.715 258 K HN -0.018 nan 8.250 nan 0.000 0.439 259 L N 1.866 123.072 121.223 -0.029 0.000 1.994 259 L HA -0.192 4.148 4.340 0.000 0.000 0.208 259 L C 2.054 178.896 176.870 -0.047 0.000 1.071 259 L CA 1.791 56.609 54.840 -0.036 0.000 0.745 259 L CB -0.622 41.417 42.059 -0.033 0.000 0.892 259 L HN 0.181 nan 8.230 nan 0.000 0.431 260 E N -1.173 119.000 120.200 -0.046 0.000 2.110 260 E HA -0.305 4.045 4.350 0.000 0.000 0.193 260 E C 2.107 178.661 176.600 -0.076 0.000 0.988 260 E CA 1.063 57.428 56.400 -0.058 0.000 0.804 260 E CB -0.132 29.541 29.700 -0.045 0.000 0.745 260 E HN 0.421 nan 8.360 nan 0.000 0.458 261 Q N 1.587 121.353 119.800 -0.058 0.000 2.061 261 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 261 Q C 2.075 178.031 176.000 -0.072 0.000 0.984 261 Q CA 2.040 57.809 55.803 -0.057 0.000 0.846 261 Q CB -0.118 28.599 28.738 -0.035 0.000 0.902 261 Q HN 0.145 nan 8.270 nan 0.000 0.421 262 R N -0.465 119.997 120.500 -0.065 0.000 2.062 262 R HA -0.075 4.265 4.340 0.000 0.000 0.229 262 R C 2.234 178.469 176.300 -0.108 0.000 1.128 262 R CA 1.467 57.525 56.100 -0.071 0.000 0.960 262 R CB -0.537 29.734 30.300 -0.048 0.000 0.855 262 R HN 0.318 nan 8.270 nan 0.000 0.432 263 V N -0.189 119.658 119.914 -0.112 0.000 2.392 263 V HA -0.200 3.920 4.120 0.000 0.000 0.249 263 V C 2.061 178.040 176.094 -0.190 0.000 1.059 263 V CA 1.778 63.994 62.300 -0.139 0.000 1.051 263 V CB -0.688 31.066 31.823 -0.115 0.000 0.658 263 V HN 0.298 nan 8.190 nan 0.000 0.455 264 L N 0.415 121.496 121.223 -0.236 0.000 2.056 264 L HA -0.090 4.250 4.340 0.000 0.000 0.207 264 L C 2.846 179.550 176.870 -0.276 0.000 1.078 264 L CA 1.956 56.541 54.840 -0.426 0.000 0.749 264 L CB -1.021 40.761 42.059 -0.463 0.000 0.901 264 L HN 0.369 nan 8.230 nan 0.000 0.433 265 N N -0.319 118.289 118.700 -0.154 0.000 2.120 265 N HA -0.142 4.598 4.740 0.000 0.000 0.188 265 N C 1.833 177.298 175.510 -0.075 0.000 1.024 265 N CA 1.890 54.894 53.050 -0.078 0.000 0.852 265 N CB -0.398 38.056 38.487 -0.055 0.000 1.003 265 N HN 0.299 nan 8.380 nan 0.000 0.424 266 T N 2.176 116.644 114.554 -0.143 0.000 2.821 266 T HA 0.035 4.385 4.350 0.000 0.000 0.267 266 T C 2.083 176.787 174.700 0.006 0.000 1.046 266 T CA 0.440 62.410 62.100 -0.218 0.000 1.139 266 T CB -0.162 68.479 68.868 -0.379 0.000 0.871 266 T HN 0.161 nan 8.240 nan 0.000 0.454 267 L N 1.137 122.364 121.223 0.006 0.000 2.261 267 L HA -0.086 4.254 4.340 0.000 0.000 0.216 267 L C 1.816 178.872 176.870 0.310 0.000 1.114 267 L CA 1.147 56.077 54.840 0.150 0.000 0.777 267 L CB -0.709 41.399 42.059 0.081 0.000 0.910 267 L HN 0.396 nan 8.230 nan 0.000 0.440 268 N N -0.525 118.301 118.700 0.210 0.000 2.521 268 N HA -0.099 4.641 4.740 0.000 0.000 0.188 268 N C 1.145 176.750 175.510 0.157 0.000 1.146 268 N CA 0.016 53.188 53.050 0.203 0.000 0.893 268 N CB 0.250 38.824 38.487 0.145 0.000 0.975 268 N HN 0.265 nan 8.380 nan 0.000 0.451 269 E N -0.115 120.189 120.200 0.173 0.000 2.460 269 E HA 0.105 4.455 4.350 0.000 0.000 0.200 269 E C -0.484 176.053 176.600 -0.106 0.000 1.011 269 E CA 0.268 56.685 56.400 0.029 0.000 0.912 269 E CB 0.360 30.054 29.700 -0.010 0.000 0.953 269 E HN 0.202 nan 8.360 nan 0.000 0.494 270 F N 0.908 120.949 119.950 0.151 0.000 2.450 270 F HA 0.364 4.891 4.527 0.000 0.000 0.332 270 F C 0.575 176.566 175.800 0.318 0.000 1.093 270 F CA -0.787 57.349 58.000 0.226 0.000 1.003 270 F CB 1.717 40.836 39.000 0.199 0.000 1.151 270 F HN -0.295 nan 8.300 nan 0.000 0.474 271 S N 0.065 116.001 115.700 0.393 0.000 2.550 271 S HA 0.681 5.151 4.470 0.000 0.000 0.270 271 S C -0.002 174.646 174.600 0.079 0.000 1.145 271 S CA -0.342 57.950 58.200 0.155 0.000 0.852 271 S CB 1.584 64.822 63.200 0.064 0.000 1.119 271 S HN 1.622 nan 8.310 nan 0.000 0.465 272 G N 0.423 109.138 108.800 -0.141 0.000 2.175 272 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 272 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 272 G C -0.135 174.748 174.900 -0.029 0.000 0.982 272 G CA 0.324 45.380 45.100 -0.074 0.000 0.641 272 G HN 1.744 nan 8.290 nan 0.000 0.527 273 Y N 0.307 120.674 120.300 0.112 0.000 2.336 273 Y HA 0.567 5.117 4.550 0.000 0.000 0.331 273 Y C 1.460 177.420 175.900 0.100 0.000 1.211 273 Y CA -0.006 58.167 58.100 0.122 0.000 1.346 273 Y CB 0.796 39.335 38.460 0.132 0.000 1.271 273 Y HN 0.246 nan 8.280 nan 0.000 0.538 274 T N -2.236 112.494 114.554 0.293 0.000 2.990 274 T HA 0.252 4.602 4.350 0.000 0.000 0.249 274 T C -0.245 174.455 174.700 -0.000 0.000 1.039 274 T CA 0.311 62.494 62.100 0.138 0.000 1.036 274 T CB -0.373 68.598 68.868 0.172 0.000 0.994 274 T HN 0.743 nan 8.240 nan 0.000 0.489 275 H N -0.294 118.939 119.070 0.272 0.000 2.768 275 H HA 0.774 5.330 4.556 0.000 0.000 0.371 275 H C -1.270 174.208 175.328 0.250 0.000 1.151 275 H CA -0.789 55.433 56.048 0.290 0.000 1.165 275 H CB 2.219 32.189 29.762 0.347 0.000 1.722 275 H HN 0.039 nan 8.280 nan 0.000 0.543 276 V N 2.802 122.914 119.914 0.331 0.000 2.588 276 V HA 0.402 4.522 4.120 0.000 0.000 0.304 276 V C -0.501 175.605 176.094 0.020 0.000 1.042 276 V CA -0.680 61.704 62.300 0.140 0.000 0.877 276 V CB 1.876 33.824 31.823 0.208 0.000 0.996 276 V HN 0.725 nan 8.190 nan 0.000 0.425 277 M N 4.839 124.399 119.600 -0.067 0.000 2.393 277 M HA 0.749 5.229 4.480 0.000 0.000 0.299 277 M C -1.989 174.193 176.300 -0.196 0.000 1.103 277 M CA -0.524 54.694 55.300 -0.137 0.000 0.910 277 M CB 2.101 34.672 32.600 -0.048 0.000 1.659 277 M HN 0.454 nan 8.290 nan 0.000 0.445 278 V N 6.303 126.071 119.914 -0.244 0.000 2.448 278 V HA 0.624 4.744 4.120 0.000 0.000 0.295 278 V C -0.180 175.860 176.094 -0.089 0.000 1.025 278 V CA -0.530 61.690 62.300 -0.133 0.000 0.859 278 V CB 1.386 33.168 31.823 -0.068 0.000 0.988 278 V HN 0.890 nan 8.190 nan 0.000 0.431 279 I N 1.301 121.832 120.570 -0.065 0.000 3.466 279 I HA 1.090 5.260 4.170 0.000 0.000 0.311 279 I C 0.218 176.310 176.117 -0.043 0.000 1.155 279 I CA -0.749 60.523 61.300 -0.048 0.000 0.959 279 I CB 2.215 40.189 38.000 -0.044 0.000 1.332 279 I HN 1.004 nan 8.210 nan 0.000 0.483 280 G N 0.074 108.848 108.800 -0.043 0.000 2.699 280 G HA2 0.023 3.983 3.960 0.000 0.000 0.686 280 G HA3 0.023 3.983 3.960 0.000 0.000 0.686 280 G C 0.412 175.277 174.900 -0.059 0.000 1.301 280 G CA -0.225 44.844 45.100 -0.052 0.000 0.816 280 G HN 1.514 nan 8.290 nan 0.000 0.595 281 G N -0.142 108.613 108.800 -0.076 0.000 2.469 281 G HA2 0.208 4.168 3.960 0.000 0.000 0.219 281 G HA3 0.208 4.168 3.960 0.000 0.000 0.219 281 G C 1.708 176.571 174.900 -0.061 0.000 1.150 281 G CA 1.746 46.798 45.100 -0.080 0.000 0.763 281 G HN 1.987 nan 8.290 nan 0.000 0.561 282 G N 0.140 108.907 108.800 -0.055 0.000 3.181 282 G HA2 0.378 4.338 3.960 0.000 0.000 0.219 282 G HA3 0.378 4.338 3.960 0.000 0.000 0.219 282 G C 1.587 176.467 174.900 -0.034 0.000 1.182 282 G CA 1.056 46.129 45.100 -0.046 0.000 0.791 282 G HN 0.567 nan 8.290 nan 0.000 0.537 283 A N 1.083 123.885 122.820 -0.030 0.000 1.892 283 A HA -0.160 4.160 4.320 0.000 0.000 0.218 283 A C 2.114 179.700 177.584 0.002 0.000 1.188 283 A CA 1.916 53.943 52.037 -0.015 0.000 0.631 283 A CB -0.329 18.660 19.000 -0.018 0.000 0.822 283 A HN 0.416 nan 8.150 nan 0.000 0.447 284 E N 0.396 120.592 120.200 -0.007 0.000 2.209 284 E HA -0.182 4.168 4.350 0.000 0.000 0.196 284 E C 1.775 178.370 176.600 -0.008 0.000 0.993 284 E CA 1.352 57.750 56.400 -0.004 0.000 0.819 284 E CB -0.257 29.428 29.700 -0.025 0.000 0.745 284 E HN 0.703 nan 8.360 nan 0.000 0.477 285 L N 0.650 121.862 121.223 -0.018 0.000 2.313 285 L HA -0.007 4.333 4.340 0.000 0.000 0.214 285 L C 2.404 179.265 176.870 -0.015 0.000 1.119 285 L CA 0.714 55.541 54.840 -0.021 0.000 0.809 285 L CB -0.331 41.710 42.059 -0.030 0.000 0.933 285 L HN 0.208 nan 8.230 nan 0.000 0.449 286 I N -5.912 114.655 120.570 -0.005 0.000 4.240 286 I HA 0.083 4.253 4.170 0.000 0.000 0.331 286 I C 2.366 178.500 176.117 0.028 0.000 1.381 286 I CA -0.325 60.973 61.300 -0.003 0.000 1.136 286 I CB -0.194 37.796 38.000 -0.017 0.000 1.137 286 I HN 0.091 nan 8.210 nan 0.000 0.411 287 C N 2.450 121.786 119.300 0.060 0.000 2.367 287 C HA -0.248 4.212 4.460 0.000 0.000 0.276 287 C C 2.489 177.512 174.990 0.054 0.000 1.195 287 C CA 2.342 61.446 59.018 0.143 0.000 1.756 287 C CB -0.766 27.062 27.740 0.146 0.000 2.046 287 C HN 0.619 nan 8.230 nan 0.000 0.453 288 D N 0.604 120.998 120.400 -0.010 0.000 2.123 288 D HA -0.091 4.549 4.640 0.000 0.000 0.196 288 D C 2.505 178.760 176.300 -0.076 0.000 0.992 288 D CA 1.825 55.782 54.000 -0.072 0.000 0.833 288 D CB -0.632 40.139 40.800 -0.050 0.000 0.954 288 D HN 0.704 nan 8.370 nan 0.000 0.455 289 A N 1.229 124.027 122.820 -0.036 0.000 1.865 289 A HA -0.172 4.148 4.320 0.000 0.000 0.217 289 A C 2.541 180.124 177.584 -0.002 0.000 1.191 289 A CA 2.400 54.422 52.037 -0.024 0.000 0.623 289 A CB -1.062 17.919 19.000 -0.030 0.000 0.826 289 A HN 0.236 nan 8.150 nan 0.000 0.444 290 V N -1.676 118.242 119.914 0.006 0.000 2.490 290 V HA -0.177 3.943 4.120 0.000 0.000 0.250 290 V C 2.147 178.250 176.094 0.015 0.000 1.061 290 V CA 2.637 64.970 62.300 0.056 0.000 1.064 290 V CB -0.683 31.195 31.823 0.091 0.000 0.670 290 V HN 0.397 nan 8.190 nan 0.000 0.461 291 K N 0.994 121.275 120.400 -0.198 0.000 2.057 291 K HA -0.182 4.138 4.320 0.000 0.000 0.206 291 K C 2.271 178.724 176.600 -0.245 0.000 1.050 291 K CA 2.265 58.234 56.287 -0.529 0.000 0.935 291 K CB -0.424 31.510 32.500 -0.944 0.000 0.715 291 K HN 0.672 nan 8.250 nan 0.000 0.439 292 K N -0.536 119.777 120.400 -0.146 0.000 2.002 292 K HA -0.214 4.106 4.320 0.000 0.000 0.209 292 K C 2.260 178.854 176.600 -0.009 0.000 1.048 292 K CA 1.750 57.993 56.287 -0.074 0.000 0.930 292 K CB -0.315 32.159 32.500 -0.042 0.000 0.714 292 K HN 0.158 nan 8.250 nan 0.000 0.438 293 H N 0.261 119.302 119.070 -0.049 0.000 2.251 293 H HA -0.136 4.420 4.556 0.000 0.000 0.294 293 H C 2.005 177.346 175.328 0.023 0.000 1.078 293 H CA 3.221 59.264 56.048 -0.008 0.000 1.246 293 H CB -0.614 29.150 29.762 0.003 0.000 1.358 293 H HN 0.429 nan 8.280 nan 0.000 0.488 294 T N -1.750 112.873 114.554 0.115 0.000 2.929 294 T HA -0.178 4.172 4.350 0.000 0.000 0.271 294 T C 1.098 175.821 174.700 0.039 0.000 1.085 294 T CA 1.123 63.304 62.100 0.136 0.000 1.125 294 T CB -0.329 68.703 68.868 0.274 0.000 0.874 294 T HN 0.637 nan 8.240 nan 0.000 0.494 295 Q N 0.227 120.012 119.800 -0.025 0.000 2.457 295 Q HA -0.126 4.214 4.340 0.000 0.000 0.283 295 Q C -0.642 175.335 176.000 -0.039 0.000 1.234 295 Q CA 0.074 55.843 55.803 -0.057 0.000 0.877 295 Q CB -1.386 27.311 28.738 -0.069 0.000 1.250 295 Q HN 0.568 nan 8.270 nan 0.000 0.481 296 I N 1.502 122.067 120.570 -0.008 0.000 2.581 296 I HA 0.082 4.252 4.170 0.000 0.000 0.288 296 I C 1.343 177.435 176.117 -0.042 0.000 1.047 296 I CA 0.232 61.539 61.300 0.012 0.000 1.374 296 I CB 0.730 38.801 38.000 0.118 0.000 1.423 296 I HN 0.228 nan 8.210 nan 0.000 0.549 297 R N 4.256 124.724 120.500 -0.053 0.000 2.590 297 R HA 0.067 4.407 4.340 0.000 0.000 0.274 297 R C 0.283 176.544 176.300 -0.064 0.000 1.061 297 R CA -0.487 55.575 56.100 -0.064 0.000 1.081 297 R CB 0.543 30.806 30.300 -0.061 0.000 0.984 297 R HN 0.488 nan 8.270 nan 0.000 0.448 298 D N 2.793 123.153 120.400 -0.067 0.000 2.170 298 D HA -0.211 4.429 4.640 0.000 0.000 0.193 298 D C 0.889 177.138 176.300 -0.085 0.000 1.004 298 D CA 2.053 56.018 54.000 -0.058 0.000 0.860 298 D CB 0.021 40.791 40.800 -0.051 0.000 0.931 298 D HN 0.684 nan 8.370 nan 0.000 0.448 299 E N -0.068 120.082 120.200 -0.084 0.000 2.516 299 E HA 0.007 4.357 4.350 0.000 0.000 0.199 299 E C 1.305 177.808 176.600 -0.162 0.000 1.069 299 E CA 0.340 56.685 56.400 -0.091 0.000 0.876 299 E CB 0.002 29.690 29.700 -0.020 0.000 0.843 299 E HN 0.239 nan 8.360 nan 0.000 0.530 300 R N -0.555 119.807 120.500 -0.231 0.000 2.535 300 R HA 0.221 4.561 4.340 0.000 0.000 0.323 300 R C -0.568 175.446 176.300 -0.476 0.000 0.979 300 R CA -0.312 55.637 56.100 -0.251 0.000 1.120 300 R CB 0.518 30.678 30.300 -0.234 0.000 1.306 300 R HN 0.066 nan 8.270 nan 0.000 0.540 301 F N 1.137 120.670 119.950 -0.695 0.000 2.404 301 F HA 0.437 4.964 4.527 0.000 0.000 0.354 301 F C -0.970 174.398 175.800 -0.721 0.000 1.122 301 F CA -1.195 56.510 58.000 -0.492 0.000 1.080 301 F CB 0.584 39.442 39.000 -0.236 0.000 1.131 301 F HN -0.224 nan 8.300 nan 0.000 0.471 302 F N 6.058 125.634 119.950 -0.622 0.000 2.444 302 F HA 0.576 5.103 4.527 0.000 0.000 0.342 302 F C -0.119 175.354 175.800 -0.545 0.000 1.121 302 F CA -0.781 56.969 58.000 -0.417 0.000 0.997 302 F CB 1.641 40.504 39.000 -0.228 0.000 1.130 302 F HN 0.341 nan 8.300 nan 0.000 0.454 303 K N 1.319 121.640 120.400 -0.130 0.000 2.551 303 K HA 0.619 4.939 4.320 0.000 0.000 0.269 303 K C -1.230 175.376 176.600 0.010 0.000 0.949 303 K CA -0.492 55.748 56.287 -0.078 0.000 0.849 303 K CB 2.513 35.010 32.500 -0.006 0.000 1.411 303 K HN 0.810 nan 8.250 nan 0.000 0.432 304 T N -0.957 113.604 114.554 0.011 0.000 2.831 304 T HA 0.399 4.749 4.350 0.000 0.000 0.287 304 T C -0.131 174.580 174.700 0.018 0.000 1.070 304 T CA -0.739 61.373 62.100 0.021 0.000 1.010 304 T CB 1.066 69.945 68.868 0.019 0.000 1.264 304 T HN 0.586 nan 8.240 nan 0.000 0.532 305 N N -0.028 118.682 118.700 0.017 0.000 2.273 305 N HA 0.253 4.993 4.740 0.000 0.000 0.231 305 N C 0.195 175.718 175.510 0.022 0.000 1.134 305 N CA -0.469 52.588 53.050 0.012 0.000 0.856 305 N CB 0.094 38.584 38.487 0.005 0.000 1.068 305 N HN 0.699 nan 8.380 nan 0.000 0.510 306 N N -0.373 118.350 118.700 0.039 0.000 2.390 306 N HA 0.116 4.856 4.740 0.000 0.000 0.259 306 N C 0.103 175.675 175.510 0.103 0.000 1.395 306 N CA 0.023 53.127 53.050 0.091 0.000 0.852 306 N CB 0.369 38.902 38.487 0.077 0.000 1.371 306 N HN -0.062 nan 8.380 nan 0.000 0.491 307 S N 0.992 116.716 115.700 0.041 0.000 2.409 307 S HA -0.306 4.164 4.470 0.000 0.000 0.237 307 S C 1.828 176.421 174.600 -0.012 0.000 1.060 307 S CA 1.773 59.979 58.200 0.011 0.000 1.052 307 S CB -0.251 62.942 63.200 -0.011 0.000 0.871 307 S HN 0.667 nan 8.310 nan 0.000 0.465 308 Q N -0.665 119.108 119.800 -0.046 0.000 2.364 308 Q HA -0.048 4.292 4.340 0.000 0.000 0.207 308 Q C 0.921 176.774 176.000 -0.245 0.000 0.970 308 Q CA 1.269 56.971 55.803 -0.169 0.000 0.888 308 Q CB -0.383 28.197 28.738 -0.264 0.000 0.951 308 Q HN 0.680 nan 8.270 nan 0.000 0.469 309 Y N 0.730 121.017 120.300 -0.021 0.000 2.467 309 Y HA 0.117 4.667 4.550 0.000 0.000 0.250 309 Y C 1.050 176.936 175.900 -0.023 0.000 1.155 309 Y CA -0.379 57.709 58.100 -0.020 0.000 1.249 309 Y CB 0.695 39.134 38.460 -0.034 0.000 1.146 309 Y HN 0.107 nan 8.280 nan 0.000 0.524 310 D N 0.692 121.149 120.400 0.095 0.000 2.123 310 D HA -0.222 4.418 4.640 0.000 0.000 0.196 310 D C 2.170 178.492 176.300 0.037 0.000 0.992 310 D CA 1.143 55.171 54.000 0.047 0.000 0.833 310 D CB -0.185 40.621 40.800 0.010 0.000 0.954 310 D HN 0.335 nan 8.370 nan 0.000 0.455 311 L N 0.510 121.751 121.223 0.031 0.000 1.976 311 L HA -0.133 4.207 4.340 0.000 0.000 0.209 311 L C 2.427 179.333 176.870 0.060 0.000 1.071 311 L CA 1.122 55.980 54.840 0.030 0.000 0.746 311 L CB -0.327 41.743 42.059 0.018 0.000 0.890 311 L HN -0.066 nan 8.230 nan 0.000 0.432 312 V N 0.455 120.429 119.914 0.099 0.000 2.720 312 V HA -0.265 3.855 4.120 0.000 0.000 0.256 312 V C 2.168 178.327 176.094 0.109 0.000 1.082 312 V CA 2.130 64.521 62.300 0.152 0.000 1.101 312 V CB -0.483 31.472 31.823 0.219 0.000 0.693 312 V HN 0.613 nan 8.190 nan 0.000 0.479 313 N N 0.587 119.331 118.700 0.074 0.000 2.171 313 N HA -0.006 4.734 4.740 0.000 0.000 0.184 313 N C 1.854 177.378 175.510 0.024 0.000 1.021 313 N CA 1.770 54.830 53.050 0.017 0.000 0.854 313 N CB -0.605 37.881 38.487 -0.002 0.000 0.994 313 N HN 0.402 nan 8.380 nan 0.000 0.426 314 G N 0.354 109.165 108.800 0.019 0.000 2.422 314 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 314 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 314 G C 1.536 176.418 174.900 -0.029 0.000 1.146 314 G CA 0.786 45.892 45.100 0.010 0.000 0.769 314 G HN 0.312 nan 8.290 nan 0.000 0.547 315 M N -0.899 118.686 119.600 -0.024 0.000 2.117 315 M HA 0.005 4.485 4.480 0.000 0.000 0.262 315 M C 2.351 178.444 176.300 -0.345 0.000 1.065 315 M CA 1.312 56.598 55.300 -0.024 0.000 1.114 315 M CB -0.398 32.303 32.600 0.168 0.000 1.361 315 M HN 0.345 nan 8.290 nan 0.000 0.408 316 Y N 1.433 121.247 120.300 -0.809 0.000 2.128 316 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 316 Y C 1.870 177.308 175.900 -0.770 0.000 1.154 316 Y CA 1.721 58.871 58.100 -1.582 0.000 1.149 316 Y CB -0.368 37.578 38.460 -0.857 0.000 0.976 316 Y HN 0.078 nan 8.280 nan 0.000 0.505 317 L N -0.368 120.637 121.223 -0.364 0.000 2.131 317 L HA -0.224 4.116 4.340 0.000 0.000 0.210 317 L C 2.410 179.147 176.870 -0.221 0.000 1.092 317 L CA 1.349 56.031 54.840 -0.263 0.000 0.759 317 L CB -0.547 41.489 42.059 -0.039 0.000 0.903 317 L HN 0.332 nan 8.230 nan 0.000 0.435 318 I N -0.265 120.199 120.570 -0.177 0.000 2.162 318 I HA -0.130 4.040 4.170 0.000 0.000 0.238 318 I C 2.148 178.198 176.117 -0.112 0.000 1.076 318 I CA 1.562 62.790 61.300 -0.120 0.000 1.353 318 I CB -0.518 37.377 38.000 -0.174 0.000 1.063 318 I HN 0.231 nan 8.210 nan 0.000 0.408 319 G N 0.145 108.901 108.800 -0.073 0.000 3.284 319 G HA2 0.027 3.987 3.960 0.000 0.000 0.236 319 G HA3 0.027 3.987 3.960 0.000 0.000 0.236 319 G C 0.432 175.415 174.900 0.137 0.000 1.158 319 G CA -0.369 44.779 45.100 0.080 0.000 0.774 319 G HN 0.310 nan 8.290 nan 0.000 0.545 320 N N 0.000 118.608 118.700 -0.153 0.000 1.763 320 N HA 0.000 4.740 4.740 0.000 0.000 0.220 320 N CA 0.000 52.941 53.050 -0.181 0.000 0.885 320 N CB 0.000 38.076 38.487 -0.686 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667