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 3iku_1_I 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 L N 5.228 126.467 121.223 0.027 0.000 2.325 2 L HA 0.907 5.247 4.340 -0.001 0.000 0.281 2 L C -1.512 175.320 176.870 -0.062 0.000 1.004 2 L CA -0.837 53.959 54.840 -0.074 0.000 0.823 2 L CB 1.617 43.643 42.059 -0.055 0.000 1.236 2 L HN 0.683 nan 8.230 nan 0.000 0.415 3 V N 4.455 124.230 119.914 -0.232 0.000 2.487 3 V HA 0.405 4.525 4.120 -0.001 0.000 0.298 3 V C -0.557 175.324 176.094 -0.355 0.000 1.028 3 V CA -0.536 61.691 62.300 -0.123 0.000 0.860 3 V CB 1.691 33.421 31.823 -0.155 0.000 0.991 3 V HN 0.433 nan 8.190 nan 0.000 0.427 4 F N 4.978 125.030 119.950 0.171 0.000 2.411 4 F HA 0.596 5.123 4.527 -0.001 0.000 0.355 4 F C 0.307 176.168 175.800 0.102 0.000 1.117 4 F CA -0.475 57.598 58.000 0.122 0.000 1.139 4 F CB 0.905 40.013 39.000 0.181 0.000 1.120 4 F HN 0.243 nan 8.300 nan 0.000 0.493 5 I N 2.976 123.609 120.570 0.104 0.000 2.411 5 I HA 0.174 4.344 4.170 -0.001 0.000 0.284 5 I C -0.821 175.349 176.117 0.087 0.000 1.012 5 I CA -0.676 60.666 61.300 0.071 0.000 1.119 5 I CB 1.530 39.489 38.000 -0.068 0.000 1.261 5 I HN 0.399 nan 8.210 nan 0.000 0.448 6 D N 6.831 127.301 120.400 0.117 0.000 2.479 6 D HA 0.073 4.712 4.640 -0.001 0.000 0.218 6 D C -0.368 175.991 176.300 0.098 0.000 1.131 6 D CA -0.444 53.612 54.000 0.095 0.000 0.916 6 D CB 0.550 41.396 40.800 0.078 0.000 1.022 6 D HN 0.395 nan 8.370 nan 0.000 0.515 7 D N 2.169 122.648 120.400 0.131 0.000 2.517 7 D HA 0.284 4.923 4.640 -0.001 0.000 0.220 7 D C 0.704 177.197 176.300 0.322 0.000 1.158 7 D CA -0.689 53.447 54.000 0.227 0.000 0.992 7 D CB 0.389 41.321 40.800 0.221 0.000 1.058 7 D HN 0.276 nan 8.370 nan 0.000 0.516 8 G N 0.150 109.052 108.800 0.169 0.000 2.537 8 G HA2 0.314 4.273 3.960 -0.001 0.000 0.273 8 G HA3 0.314 4.273 3.960 -0.001 0.000 0.273 8 G C 0.977 175.766 174.900 -0.185 0.000 1.189 8 G CA -0.527 44.606 45.100 0.055 0.000 0.881 8 G HN 0.340 nan 8.290 nan 0.000 0.535 9 S N -0.868 114.551 115.700 -0.468 0.000 2.607 9 S HA -0.003 4.467 4.470 -0.001 0.000 0.224 9 S C 1.552 175.712 174.600 -0.733 0.000 0.969 9 S CA 1.151 58.644 58.200 -1.177 0.000 0.927 9 S CB 0.196 62.872 63.200 -0.873 0.000 0.772 9 S HN 0.435 nan 8.310 nan 0.000 0.533 10 T N 1.709 116.027 114.554 -0.394 0.000 3.087 10 T HA 0.277 4.627 4.350 -0.001 0.000 0.237 10 T C 0.203 174.793 174.700 -0.183 0.000 0.990 10 T CA 0.132 62.072 62.100 -0.266 0.000 1.160 10 T CB -0.012 68.737 68.868 -0.198 0.000 0.923 10 T HN 0.306 nan 8.240 nan 0.000 0.442 11 N N 0.609 119.219 118.700 -0.150 0.000 2.260 11 N HA 0.469 5.209 4.740 -0.001 0.000 0.293 11 N C -1.537 173.939 175.510 -0.057 0.000 1.058 11 N CA -0.416 52.576 53.050 -0.098 0.000 0.824 11 N CB 2.159 40.550 38.487 -0.158 0.000 1.551 11 N HN 0.168 nan 8.380 nan 0.000 0.475 12 I N 1.884 122.464 120.570 0.017 0.000 2.315 12 I HA 0.228 4.398 4.170 -0.001 0.000 0.291 12 I C 0.034 176.158 176.117 0.012 0.000 1.006 12 I CA -0.361 60.980 61.300 0.069 0.000 1.265 12 I CB 0.763 38.856 38.000 0.155 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 0.017 0.000 2.206 13 K HA 0.613 4.933 4.320 -0.001 0.000 0.264 13 K C -1.211 175.554 176.600 0.276 0.000 0.967 13 K CA -0.491 55.858 56.287 0.103 0.000 0.844 13 K CB 1.588 34.044 32.500 -0.072 0.000 1.099 13 K HN 0.271 nan 8.250 nan 0.000 0.441 14 L N 2.294 123.776 121.223 0.432 0.000 2.334 14 L HA 0.507 4.847 4.340 -0.001 0.000 0.273 14 L C -0.780 176.340 176.870 0.417 0.000 1.013 14 L CA -0.221 54.867 54.840 0.413 0.000 0.816 14 L CB 1.796 44.138 42.059 0.471 0.000 1.278 14 L HN 0.603 nan 8.230 nan 0.000 0.431 15 Q N 2.094 122.163 119.800 0.448 0.000 2.309 15 Q HA 0.617 4.957 4.340 -0.001 0.000 0.273 15 Q C -2.028 174.298 176.000 0.544 0.000 1.040 15 Q CA -0.639 55.295 55.803 0.219 0.000 0.834 15 Q CB 2.216 31.016 28.738 0.104 0.000 1.345 15 Q HN 0.596 nan 8.270 nan 0.000 0.414 16 W N 1.456 122.719 121.300 -0.062 0.000 2.982 16 W HA 0.466 5.126 4.660 -0.001 0.000 0.344 16 W C -2.267 174.359 176.519 0.178 0.000 1.215 16 W CA -0.727 56.800 57.345 0.302 0.000 1.182 16 W CB 0.887 30.449 29.460 0.169 0.000 1.437 16 W HN 0.641 nan 8.180 nan 0.000 0.570 17 Q N 1.806 121.939 119.800 0.555 0.000 2.353 17 Q HA 0.315 4.654 4.340 -0.001 0.000 0.268 17 Q C -0.232 175.935 176.000 0.278 0.000 1.045 17 Q CA -0.592 55.386 55.803 0.292 0.000 0.811 17 Q CB 1.991 31.014 28.738 0.474 0.000 1.305 17 Q HN 0.468 nan 8.270 nan 0.000 0.447 18 E N 0.870 121.152 120.200 0.136 0.000 2.342 18 E HA 0.051 4.401 4.350 -0.001 0.000 0.257 18 E C 0.980 177.658 176.600 0.130 0.000 1.150 18 E CA 0.414 56.920 56.400 0.177 0.000 0.926 18 E CB 1.118 30.885 29.700 0.112 0.000 1.074 18 E HN 0.856 nan 8.360 nan 0.000 0.449 19 S N 0.809 116.576 115.700 0.113 0.000 2.370 19 S HA -0.216 4.254 4.470 -0.001 0.000 0.226 19 S C 1.103 175.738 174.600 0.058 0.000 1.033 19 S CA 1.684 59.932 58.200 0.080 0.000 1.011 19 S CB -0.371 62.868 63.200 0.065 0.000 0.852 19 S HN 0.599 nan 8.310 nan 0.000 0.457 20 D N 0.981 121.411 120.400 0.050 0.000 2.371 20 D HA 0.216 4.856 4.640 -0.001 0.000 0.234 20 D C 1.413 177.730 176.300 0.028 0.000 1.049 20 D CA 0.669 54.688 54.000 0.033 0.000 0.907 20 D CB -0.922 39.892 40.800 0.024 0.000 0.891 20 D HN 0.664 nan 8.370 nan 0.000 0.531 21 G N 0.144 108.969 108.800 0.042 0.000 2.205 21 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.261 21 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.261 21 G C 0.527 175.445 174.900 0.030 0.000 0.980 21 G CA 0.603 45.729 45.100 0.043 0.000 0.632 21 G HN 0.814 nan 8.290 nan 0.000 0.533 22 T N -0.260 114.293 114.554 -0.002 0.000 2.901 22 T HA 0.592 4.941 4.350 -0.001 0.000 0.301 22 T C 0.546 175.176 174.700 -0.118 0.000 1.012 22 T CA -0.353 61.714 62.100 -0.055 0.000 1.135 22 T CB 1.551 70.373 68.868 -0.077 0.000 0.936 22 T HN 0.486 nan 8.240 nan 0.000 0.539 23 I N 2.548 123.016 120.570 -0.170 0.000 2.325 23 I HA 0.348 4.518 4.170 -0.001 0.000 0.291 23 I C 0.358 176.093 176.117 -0.638 0.000 1.019 23 I CA -0.868 60.195 61.300 -0.395 0.000 1.302 23 I CB 1.043 38.894 38.000 -0.248 0.000 1.401 23 I HN 0.456 nan 8.210 nan 0.000 0.485 24 K N 5.257 125.042 120.400 -1.025 0.000 2.138 24 K HA 0.523 4.843 4.320 -0.001 0.000 0.263 24 K C -0.845 175.051 176.600 -1.173 0.000 0.965 24 K CA -0.529 55.047 56.287 -1.186 0.000 0.868 24 K CB 1.369 32.804 32.500 -1.775 0.000 1.083 24 K HN 0.434 nan 8.250 nan 0.000 0.443 25 Q N 1.142 120.488 119.800 -0.758 0.000 2.356 25 Q HA 0.381 4.721 4.340 -0.001 0.000 0.270 25 Q C -1.475 174.311 176.000 -0.356 0.000 1.058 25 Q CA -0.912 54.566 55.803 -0.543 0.000 0.802 25 Q CB 2.176 30.545 28.738 -0.616 0.000 1.303 25 Q HN 0.575 nan 8.270 nan 0.000 0.444 26 H N 1.268 120.228 119.070 -0.183 0.000 2.961 26 H HA 0.674 5.230 4.556 -0.001 0.000 0.371 26 H C -1.967 173.707 175.328 0.576 0.000 1.190 26 H CA -0.688 55.413 56.048 0.088 0.000 1.138 26 H CB 1.380 31.337 29.762 0.324 0.000 1.816 26 H HN 0.639 nan 8.280 nan 0.000 0.551 27 I N 3.100 123.716 120.570 0.077 0.000 2.499 27 I HA 0.452 4.621 4.170 -0.001 0.000 0.288 27 I C -1.321 174.608 176.117 -0.315 0.000 1.048 27 I CA -0.239 61.142 61.300 0.134 0.000 1.062 27 I CB 1.354 39.500 38.000 0.243 0.000 1.238 27 I HN 0.535 nan 8.210 nan 0.000 0.426 28 S N 8.665 124.274 115.700 -0.152 0.000 2.532 28 S HA 0.674 5.144 4.470 -0.001 0.000 0.299 28 S C -2.771 171.907 174.600 0.129 0.000 1.105 28 S CA -1.490 56.708 58.200 -0.005 0.000 1.018 28 S CB 1.892 65.151 63.200 0.098 0.000 1.021 28 S HN 0.454 nan 8.310 nan 0.000 0.483 29 P HA 0.231 nan 4.420 nan 0.000 0.276 29 P C -0.982 176.495 177.300 0.295 0.000 1.252 29 P CA -0.536 62.694 63.100 0.217 0.000 0.802 29 P CB 0.394 32.271 31.700 0.296 0.000 1.035 30 N N 0.542 119.348 118.700 0.178 0.000 3.229 30 N HA 0.120 4.860 4.740 -0.001 0.000 0.275 30 N C -1.182 174.444 175.510 0.194 0.000 1.225 30 N CA -0.151 53.075 53.050 0.294 0.000 1.119 30 N CB -0.780 37.689 38.487 -0.030 0.000 1.392 30 N HN 0.074 nan 8.380 nan 0.000 0.520 31 S N 2.562 118.276 115.700 0.023 0.000 2.653 31 S HA 0.531 5.000 4.470 -0.001 0.000 0.272 31 S C -1.285 172.868 174.600 -0.745 0.000 1.221 31 S CA -0.436 57.578 58.200 -0.311 0.000 1.149 31 S CB -0.081 62.846 63.200 -0.455 0.000 1.029 31 S HN 0.341 nan 8.310 nan 0.000 0.481 32 F N 1.735 121.666 119.950 -0.032 0.000 2.643 32 F HA 0.617 5.143 4.527 -0.001 0.000 0.314 32 F C -0.143 175.722 175.800 0.108 0.000 1.096 32 F CA -1.125 56.910 58.000 0.058 0.000 0.953 32 F CB 1.732 40.830 39.000 0.164 0.000 1.345 32 F HN 0.287 nan 8.300 nan 0.000 0.468 33 K N -0.152 120.458 120.400 0.351 0.000 2.477 33 K HA 0.615 4.934 4.320 -0.001 0.000 0.255 33 K C -0.848 175.911 176.600 0.266 0.000 0.952 33 K CA -1.053 55.380 56.287 0.244 0.000 0.826 33 K CB 2.137 34.716 32.500 0.131 0.000 1.331 33 K HN 0.590 nan 8.250 nan 0.000 0.437 34 R N 1.546 122.121 120.500 0.124 0.000 4.902 34 R HA 0.050 4.389 4.340 -0.001 0.000 0.201 34 R C -0.792 175.429 176.300 -0.130 0.000 2.020 34 R CA 0.242 56.282 56.100 -0.099 0.000 1.674 34 R CB -0.427 29.799 30.300 -0.124 0.000 1.349 34 R HN 0.738 nan 8.270 nan 0.000 0.813 35 E N -0.099 120.091 120.200 -0.017 0.000 2.401 35 E HA 0.057 4.407 4.350 -0.001 0.000 0.283 35 E C -1.191 175.523 176.600 0.190 0.000 1.053 35 E CA -0.779 55.610 56.400 -0.018 0.000 0.842 35 E CB 0.750 30.448 29.700 -0.003 0.000 1.222 35 E HN -0.000 nan 8.360 nan 0.000 0.429 36 W N 1.781 123.098 121.300 0.028 0.000 2.158 36 W HA 0.478 5.137 4.660 -0.001 0.000 0.339 36 W C 0.395 176.927 176.519 0.021 0.000 1.294 36 W CA -0.372 56.998 57.345 0.041 0.000 1.231 36 W CB 0.635 30.101 29.460 0.011 0.000 1.143 36 W HN 0.548 nan 8.180 nan 0.000 0.571 37 A N 3.053 126.012 122.820 0.233 0.000 2.290 37 A HA 0.573 4.893 4.320 -0.001 0.000 0.310 37 A C -0.574 177.012 177.584 0.004 0.000 1.202 37 A CA -0.704 51.394 52.037 0.103 0.000 0.837 37 A CB 0.654 19.711 19.000 0.095 0.000 1.139 37 A HN 0.627 nan 8.150 nan 0.000 0.509 38 V N 1.387 121.266 119.914 -0.057 0.000 2.465 38 V HA 0.763 4.882 4.120 -0.001 0.000 0.279 38 V C 0.097 175.999 176.094 -0.320 0.000 1.045 38 V CA 0.001 62.170 62.300 -0.219 0.000 0.938 38 V CB 1.131 32.781 31.823 -0.289 0.000 0.986 38 V HN 0.965 nan 8.190 nan 0.000 0.467 39 S N 3.866 119.337 115.700 -0.382 0.000 2.561 39 S HA 0.645 5.114 4.470 -0.001 0.000 0.303 39 S C -0.343 174.030 174.600 -0.379 0.000 1.110 39 S CA -0.615 57.404 58.200 -0.302 0.000 1.034 39 S CB 1.078 64.179 63.200 -0.166 0.000 1.010 39 S HN 0.670 nan 8.310 nan 0.000 0.482 40 F N 3.407 123.351 119.950 -0.009 0.000 2.660 40 F HA 0.380 4.907 4.527 0.000 0.000 0.302 40 F C 1.882 177.672 175.800 -0.015 0.000 1.103 40 F CA 0.380 58.374 58.000 -0.010 0.000 1.340 40 F CB 0.843 39.842 39.000 -0.002 0.000 1.048 40 F HN 0.890 nan 8.300 nan 0.000 0.551 41 G N 0.331 109.184 108.800 0.088 0.000 2.901 41 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.194 41 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.194 41 G C 0.581 175.497 174.900 0.027 0.000 1.020 41 G CA 0.275 45.407 45.100 0.052 0.000 0.787 41 G HN 0.420 nan 8.290 nan 0.000 0.477 42 D N 0.497 120.918 120.400 0.036 0.000 2.423 42 D HA 0.180 4.820 4.640 -0.001 0.000 0.212 42 D C 0.996 177.302 176.300 0.010 0.000 1.060 42 D CA 0.640 54.654 54.000 0.022 0.000 0.872 42 D CB 0.030 40.851 40.800 0.034 0.000 1.012 42 D HN 0.641 nan 8.370 nan 0.000 0.503 43 K N 0.587 120.989 120.400 0.002 0.000 2.185 43 K HA 0.304 4.624 4.320 -0.001 0.000 0.269 43 K C -0.437 176.137 176.600 -0.044 0.000 0.987 43 K CA -0.948 55.337 56.287 -0.003 0.000 0.865 43 K CB 2.164 34.672 32.500 0.013 0.000 1.090 43 K HN -0.162 nan 8.250 nan 0.000 0.450 44 K N 3.449 123.821 120.400 -0.047 0.000 2.297 44 K HA 0.133 4.452 4.320 -0.001 0.000 0.286 44 K C -0.418 176.082 176.600 -0.168 0.000 1.053 44 K CA -0.703 55.498 56.287 -0.144 0.000 0.940 44 K CB 0.883 33.300 32.500 -0.138 0.000 1.019 44 K HN 0.634 nan 8.250 nan 0.000 0.475 45 V N 1.284 121.027 119.914 -0.286 0.000 2.815 45 V HA 0.617 4.737 4.120 -0.001 0.000 0.314 45 V C -1.026 174.793 176.094 -0.459 0.000 1.064 45 V CA -1.003 61.180 62.300 -0.195 0.000 0.952 45 V CB 1.251 33.007 31.823 -0.112 0.000 1.020 45 V HN 0.596 nan 8.190 nan 0.000 0.439 46 F N 1.907 121.879 119.950 0.036 0.000 2.366 46 F HA 0.535 5.062 4.527 -0.000 0.000 0.366 46 F C 0.263 175.953 175.800 -0.183 0.000 1.096 46 F CA -0.375 57.581 58.000 -0.074 0.000 1.060 46 F CB 0.918 40.089 39.000 0.284 0.000 1.282 46 F HN 0.575 nan 8.300 nan 0.000 0.450 47 N N 3.168 121.661 118.700 -0.344 0.000 2.446 47 N HA 0.411 5.151 4.740 -0.001 0.000 0.265 47 N C -1.295 174.049 175.510 -0.276 0.000 0.975 47 N CA -0.605 52.244 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 0.503 0.000 2.534 48 Y HA 0.558 5.107 4.550 -0.000 0.000 0.329 48 Y C 0.368 176.670 175.900 0.671 0.000 1.154 48 Y CA -0.778 57.623 58.100 0.501 0.000 1.192 48 Y CB 1.872 40.578 38.460 0.409 0.000 1.275 48 Y HN 0.225 nan 8.280 nan 0.000 0.491 49 T N 2.733 117.662 114.554 0.625 0.000 2.937 49 T HA 0.238 4.588 4.350 -0.001 0.000 0.297 49 T C 0.013 174.914 174.700 0.335 0.000 0.991 49 T CA -0.572 61.791 62.100 0.438 0.000 0.990 49 T CB 1.566 70.650 68.868 0.360 0.000 0.991 49 T HN 0.467 nan 8.240 nan 0.000 0.440 50 L N 3.034 124.459 121.223 0.336 0.000 2.379 50 L HA 0.403 4.742 4.340 -0.001 0.000 0.190 50 L C 1.367 178.312 176.870 0.124 0.000 1.111 50 L CA 1.548 56.505 54.840 0.194 0.000 0.820 50 L CB -0.239 41.899 42.059 0.133 0.000 1.046 50 L HN 0.640 nan 8.230 nan 0.000 0.485 51 N N -2.289 116.493 118.700 0.137 0.000 2.612 51 N HA 0.069 4.809 4.740 -0.001 0.000 0.224 51 N C 1.294 176.838 175.510 0.057 0.000 1.051 51 N CA 0.723 53.817 53.050 0.073 0.000 0.889 51 N CB 1.138 39.660 38.487 0.058 0.000 1.449 51 N HN 0.343 nan 8.380 nan 0.000 0.442 52 G N -0.656 108.174 108.800 0.050 0.000 2.351 52 G HA2 0.098 4.058 3.960 -0.001 0.000 0.169 52 G HA3 0.098 4.058 3.960 -0.001 0.000 0.169 52 G C -0.313 174.559 174.900 -0.047 0.000 1.484 52 G CA -0.213 44.888 45.100 0.003 0.000 0.715 52 G HN 0.031 nan 8.290 nan 0.000 1.084 53 E N 1.360 121.535 120.200 -0.041 0.000 2.349 53 E HA 0.452 4.801 4.350 -0.001 0.000 0.265 53 E C 0.350 176.818 176.600 -0.220 0.000 1.064 53 E CA -0.315 55.965 56.400 -0.201 0.000 0.886 53 E CB 0.832 30.350 29.700 -0.304 0.000 1.036 53 E HN 0.586 nan 8.360 nan 0.000 0.413 54 Q N 1.316 120.844 119.800 -0.452 0.000 2.245 54 Q HA 0.541 4.881 4.340 -0.001 0.000 0.256 54 Q C -1.059 174.751 176.000 -0.317 0.000 0.942 54 Q CA -0.692 54.879 55.803 -0.386 0.000 0.896 54 Q CB 1.219 29.162 28.738 -1.326 0.000 1.272 54 Q HN 0.431 nan 8.270 nan 0.000 0.442 55 Y N 0.060 120.569 120.300 0.348 0.000 2.609 55 Y HA 0.604 5.154 4.550 -0.000 0.000 0.342 55 Y C -0.464 175.829 175.900 0.656 0.000 1.058 55 Y CA -0.635 57.714 58.100 0.416 0.000 1.055 55 Y CB 2.837 41.501 38.460 0.340 0.000 1.292 55 Y HN 0.918 nan 8.280 nan 0.000 0.476 56 S N 0.631 116.794 115.700 0.771 0.000 2.537 56 S HA 0.592 5.062 4.470 -0.001 0.000 0.270 56 S C -1.432 173.523 174.600 0.592 0.000 1.142 56 S CA -0.888 57.727 58.200 0.691 0.000 0.870 56 S CB 1.501 64.977 63.200 0.459 0.000 1.112 56 S HN 0.562 nan 8.310 nan 0.000 0.466 57 F N 2.993 123.148 119.950 0.341 0.000 2.410 57 F HA 0.614 5.141 4.527 -0.001 0.000 0.334 57 F C 0.047 175.788 175.800 -0.098 0.000 1.134 57 F CA 0.679 58.517 58.000 -0.270 0.000 1.227 57 F CB 0.578 39.258 39.000 -0.534 0.000 1.194 57 F HN 0.935 nan 8.300 nan 0.000 0.571 58 D N 4.579 124.187 120.400 -1.320 0.000 2.951 58 D HA 0.039 4.679 4.640 -0.001 0.000 0.262 58 D C -3.363 172.554 176.300 -0.637 0.000 1.110 58 D CA -1.175 52.381 54.000 -0.739 0.000 0.724 58 D CB 1.569 42.237 40.800 -0.219 0.000 1.516 58 D HN 0.249 nan 8.370 nan 0.000 0.447 59 P HA 0.224 nan 4.420 nan 0.000 0.252 59 P C 0.519 177.824 177.300 0.009 0.000 1.727 59 P CA -0.206 62.959 63.100 0.109 0.000 1.134 59 P CB -0.296 31.555 31.700 0.251 0.000 1.876 60 I N -0.368 120.159 120.570 -0.072 0.000 3.488 60 I HA 0.375 4.544 4.170 -0.001 0.000 0.259 60 I C 0.382 176.475 176.117 -0.041 0.000 1.247 60 I CA -0.942 60.330 61.300 -0.046 0.000 0.812 60 I CB 0.031 38.006 38.000 -0.041 0.000 1.672 60 I HN 0.027 nan 8.210 nan 0.000 0.819 61 S N 1.740 117.423 115.700 -0.027 0.000 2.523 61 S HA 0.377 4.847 4.470 -0.001 0.000 0.275 61 S C -2.401 172.172 174.600 -0.044 0.000 1.281 61 S CA -1.265 56.917 58.200 -0.029 0.000 1.050 61 S CB 0.353 63.546 63.200 -0.011 0.000 0.937 61 S HN 0.513 nan 8.310 nan 0.000 0.492 62 P HA 0.360 nan 4.420 nan 0.000 0.281 62 P C -0.974 176.296 177.300 -0.050 0.000 1.286 62 P CA -0.062 62.995 63.100 -0.073 0.000 0.772 62 P CB 0.739 32.385 31.700 -0.090 0.000 0.862 69 N N -0.209 118.528 118.700 0.063 0.000 2.258 69 N HA 0.084 4.824 4.740 -0.001 0.000 0.183 69 N C 1.689 177.280 175.510 0.134 0.000 1.029 69 N CA 0.868 53.952 53.050 0.057 0.000 0.857 69 N CB -0.138 38.358 38.487 0.015 0.000 1.008 69 N HN 0.528 nan 8.380 nan 0.000 0.433 70 I N 1.262 121.898 120.570 0.110 0.000 2.163 70 I HA -0.176 3.993 4.170 -0.001 0.000 0.243 70 I C 2.254 178.459 176.117 0.146 0.000 1.085 70 I CA 1.264 62.636 61.300 0.121 0.000 1.347 70 I CB -0.857 37.218 38.000 0.124 0.000 1.044 70 I HN 0.184 nan 8.210 nan 0.000 0.408 71 A N -0.747 122.173 122.820 0.167 0.000 1.978 71 A HA -0.278 4.041 4.320 -0.001 0.000 0.220 71 A C 2.225 179.894 177.584 0.142 0.000 1.170 71 A CA 1.609 53.756 52.037 0.184 0.000 0.636 71 A CB -1.505 17.580 19.000 0.141 0.000 0.810 71 A HN 0.666 nan 8.150 nan 0.000 0.448 72 W N 0.863 122.137 121.300 -0.044 0.000 2.350 72 W HA -0.205 4.455 4.660 -0.001 0.000 0.289 72 W C 2.025 178.427 176.519 -0.195 0.000 1.215 72 W CA 1.899 59.189 57.345 -0.092 0.000 1.236 72 W CB -0.011 29.405 29.460 -0.073 0.000 1.130 72 W HN 0.362 nan 8.180 nan 0.000 0.541 73 Q N -0.866 118.757 119.800 -0.295 0.000 2.291 73 Q HA -0.184 4.156 4.340 -0.001 0.000 0.206 73 Q C 0.591 176.018 176.000 -0.955 0.000 0.976 73 Q CA 1.364 56.747 55.803 -0.700 0.000 0.875 73 Q CB -0.620 27.671 28.738 -0.744 0.000 0.927 73 Q HN 0.569 nan 8.270 nan 0.000 0.450 74 Y N -0.607 119.527 120.300 -0.276 0.000 2.660 74 Y HA 0.206 4.755 4.550 -0.001 0.000 0.254 74 Y C 0.800 176.518 175.900 -0.304 0.000 1.176 74 Y CA -0.679 57.251 58.100 -0.284 0.000 1.195 74 Y CB 0.218 38.577 38.460 -0.167 0.000 1.190 74 Y HN -0.089 nan 8.280 nan 0.000 0.535 75 S N -1.284 114.220 115.700 -0.328 0.000 2.672 75 S HA 0.180 4.650 4.470 -0.001 0.000 0.276 75 S C 0.555 174.931 174.600 -0.373 0.000 1.207 75 S CA -0.575 57.455 58.200 -0.284 0.000 1.002 75 S CB 1.385 64.427 63.200 -0.262 0.000 0.998 75 S HN 0.121 nan 8.310 nan 0.000 0.542 76 D N 0.749 120.991 120.400 -0.263 0.000 2.178 76 D HA -0.049 4.591 4.640 -0.001 0.000 0.202 76 D C 1.903 177.882 176.300 -0.534 0.000 0.974 76 D CA 0.728 54.541 54.000 -0.312 0.000 0.841 76 D CB -0.466 40.246 40.800 -0.146 0.000 0.953 76 D HN 0.361 nan 8.370 nan 0.000 0.478 77 V N 1.028 120.631 119.914 -0.520 0.000 2.358 77 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 77 V C 2.171 177.922 176.094 -0.570 0.000 1.047 77 V CA 1.663 63.621 62.300 -0.571 0.000 1.035 77 V CB -0.722 31.013 31.823 -0.147 0.000 0.658 77 V HN 0.188 nan 8.190 nan 0.000 0.452 78 N N 0.828 119.059 118.700 -0.783 0.000 2.036 78 N HA -0.197 4.542 4.740 -0.001 0.000 0.195 78 N C 1.600 176.792 175.510 -0.529 0.000 1.037 78 N CA 2.121 54.562 53.050 -1.015 0.000 0.855 78 N CB -0.373 37.278 38.487 -1.393 0.000 1.033 78 N HN 0.246 nan 8.380 nan 0.000 0.423 79 V N -0.151 119.473 119.914 -0.484 0.000 2.287 79 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 79 V C 2.368 178.372 176.094 -0.150 0.000 1.053 79 V CA 1.698 63.865 62.300 -0.222 0.000 1.027 79 V CB -0.659 31.035 31.823 -0.215 0.000 0.646 79 V HN 0.258 nan 8.190 nan 0.000 0.447 80 V N 0.370 120.035 119.914 -0.415 0.000 2.343 80 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 80 V C 2.720 178.426 176.094 -0.646 0.000 1.051 80 V CA 2.032 63.961 62.300 -0.619 0.000 1.036 80 V CB -1.221 30.047 31.823 -0.926 0.000 0.654 80 V HN 0.563 nan 8.190 nan 0.000 0.451 81 A N -0.418 122.007 122.820 -0.659 0.000 1.972 81 A HA -0.134 4.186 4.320 -0.001 0.000 0.219 81 A C 2.384 180.014 177.584 0.076 0.000 1.169 81 A CA 1.988 53.890 52.037 -0.224 0.000 0.635 81 A CB -0.552 18.527 19.000 0.133 0.000 0.810 81 A HN 0.342 nan 8.150 nan 0.000 0.446 82 V N -0.701 119.204 119.914 -0.016 0.000 2.283 82 V HA -0.203 3.917 4.120 -0.001 0.000 0.243 82 V C 2.430 178.453 176.094 -0.118 0.000 1.039 82 V CA 1.886 64.166 62.300 -0.034 0.000 1.016 82 V CB -0.977 30.824 31.823 -0.037 0.000 0.650 82 V HN 0.636 nan 8.190 nan 0.000 0.449 83 H N -0.622 118.387 119.070 -0.101 0.000 2.319 83 H HA -0.216 4.339 4.556 -0.000 0.000 0.297 83 H C 2.377 177.667 175.328 -0.063 0.000 1.097 83 H CA 2.178 58.164 56.048 -0.104 0.000 1.285 83 H CB -0.433 29.287 29.762 -0.071 0.000 1.368 83 H HN 0.530 nan 8.280 nan 0.000 0.495 84 H N 0.695 119.768 119.070 0.004 0.000 2.352 84 H HA -0.103 4.453 4.556 -0.001 0.000 0.299 84 H C 2.112 177.450 175.328 0.017 0.000 1.097 84 H CA 1.394 57.496 56.048 0.090 0.000 1.311 84 H CB 0.115 30.025 29.762 0.247 0.000 1.377 84 H HN 0.358 nan 8.280 nan 0.000 0.504 85 A N 1.131 124.001 122.820 0.082 0.000 1.933 85 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 85 A C 2.854 180.378 177.584 -0.099 0.000 1.175 85 A CA 1.196 53.275 52.037 0.069 0.000 0.628 85 A CB -0.758 18.311 19.000 0.115 0.000 0.814 85 A HN 0.414 nan 8.150 nan 0.000 0.444 86 L N -0.866 120.162 121.223 -0.324 0.000 2.005 86 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 86 L C 2.548 179.040 176.870 -0.630 0.000 1.072 86 L CA 1.130 55.514 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 -0.375 120.689 121.223 -0.265 0.000 2.127 87 L HA -0.195 4.144 4.340 -0.001 0.000 0.211 87 L C 2.349 179.187 176.870 -0.053 0.000 1.089 87 L CA 1.831 56.733 54.840 0.104 0.000 0.757 87 L CB -0.736 41.453 42.059 0.217 0.000 0.899 87 L HN 0.466 nan 8.230 nan 0.000 0.434 88 T N -4.994 109.409 114.554 -0.251 0.000 3.145 88 T HA 0.048 4.398 4.350 -0.001 0.000 0.255 88 T C 1.662 176.127 174.700 -0.392 0.000 1.039 88 T CA 0.352 62.304 62.100 -0.247 0.000 0.928 88 T CB 0.075 68.743 68.868 -0.334 0.000 1.029 88 T HN 0.324 nan 8.240 nan 0.000 0.554 89 S N 0.535 115.927 115.700 -0.514 0.000 2.461 89 S HA 0.377 4.847 4.470 -0.001 0.000 0.228 89 S C 2.096 176.477 174.600 -0.366 0.000 1.005 89 S CA 0.720 58.428 58.200 -0.819 0.000 0.942 89 S CB -0.666 62.139 63.200 -0.659 0.000 0.776 89 S HN 1.230 nan 8.310 nan 0.000 0.514 90 G N 0.620 109.304 108.800 -0.192 0.000 2.232 90 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.226 90 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.226 90 G C -0.008 174.890 174.900 -0.004 0.000 0.996 90 G CA 0.016 45.091 45.100 -0.040 0.000 0.626 90 G HN 0.506 nan 8.290 nan 0.000 0.509 91 L N 3.092 124.255 121.223 -0.100 0.000 2.461 91 L HA 0.344 4.683 4.340 -0.001 0.000 0.272 91 L C -1.090 175.830 176.870 0.084 0.000 1.197 91 L CA -1.400 53.395 54.840 -0.075 0.000 0.836 91 L CB 0.426 42.299 42.059 -0.311 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 -0.642 176.452 177.300 -0.343 0.000 1.239 92 P CA -0.382 62.664 63.100 -0.091 0.000 0.789 92 P CB 1.052 32.708 31.700 -0.073 0.000 0.933 93 V N 3.251 122.805 119.914 -0.599 0.000 2.617 93 V HA 0.205 4.325 4.120 -0.001 0.000 0.304 93 V C 1.103 176.713 176.094 -0.805 0.000 1.040 93 V CA 1.169 62.683 62.300 -1.310 0.000 1.149 93 V CB -0.321 31.063 31.823 -0.731 0.000 0.914 93 V HN 0.994 nan 8.190 nan 0.000 0.487 94 S N 2.859 118.055 115.700 -0.841 0.000 2.683 94 S HA 0.454 4.924 4.470 -0.001 0.000 0.269 94 S C -1.059 173.485 174.600 -0.093 0.000 1.165 94 S CA -1.169 56.855 58.200 -0.292 0.000 0.840 94 S CB 1.336 64.437 63.200 -0.164 0.000 1.169 94 S HN 0.589 nan 8.310 nan 0.000 0.490 95 E N 0.341 120.522 120.200 -0.032 0.000 2.331 95 E HA 0.557 4.907 4.350 -0.001 0.000 0.272 95 E C -0.561 176.058 176.600 0.032 0.000 1.036 95 E CA -0.623 55.787 56.400 0.017 0.000 0.864 95 E CB 1.462 31.162 29.700 0.001 0.000 1.035 95 E HN 0.671 nan 8.360 nan 0.000 0.408 96 V N -0.476 119.458 119.914 0.034 0.000 2.971 96 V HA 0.448 4.568 4.120 -0.001 0.000 0.309 96 V C -1.013 175.039 176.094 -0.070 0.000 1.130 96 V CA -1.204 61.090 62.300 -0.010 0.000 0.964 96 V CB 2.293 34.112 31.823 -0.005 0.000 1.029 96 V HN 0.441 nan 8.190 nan 0.000 0.427 97 D N 3.020 123.361 120.400 -0.100 0.000 2.163 97 D HA 0.752 5.392 4.640 -0.001 0.000 0.248 97 D C -0.207 175.959 176.300 -0.224 0.000 1.035 97 D CA 0.104 54.022 54.000 -0.136 0.000 0.872 97 D CB 2.373 43.107 40.800 -0.109 0.000 1.183 97 D HN 0.941 nan 8.370 nan 0.000 0.445 98 I N -2.280 118.129 120.570 -0.268 0.000 2.934 98 I HA 0.677 4.847 4.170 -0.001 0.000 0.306 98 I C -1.231 174.690 176.117 -0.326 0.000 1.110 98 I CA -1.046 60.042 61.300 -0.354 0.000 1.019 98 I CB 2.291 40.032 38.000 -0.431 0.000 1.227 98 I HN -0.041 nan 8.210 nan 0.000 0.434 99 V N 3.397 123.105 119.914 -0.343 0.000 2.483 99 V HA 0.465 4.585 4.120 -0.001 0.000 0.297 99 V C 0.205 176.229 176.094 -0.118 0.000 1.027 99 V CA -0.410 61.774 62.300 -0.193 0.000 0.855 99 V CB 1.112 32.847 31.823 -0.146 0.000 0.995 99 V HN 1.133 nan 8.190 nan 0.000 0.424 100 C N 2.511 121.769 119.300 -0.071 0.000 2.803 100 C HA 1.032 5.492 4.460 -0.001 0.000 0.389 100 C C 0.493 175.516 174.990 0.055 0.000 1.433 100 C CA -0.209 58.797 59.018 -0.019 0.000 1.714 100 C CB 1.618 29.346 27.740 -0.020 0.000 2.106 100 C HN 0.926 nan 8.230 nan 0.000 0.480 101 T N -1.118 113.481 114.554 0.075 0.000 2.907 101 T HA 0.652 5.002 4.350 -0.001 0.000 0.292 101 T C -0.604 174.141 174.700 0.076 0.000 1.043 101 T CA -0.623 61.525 62.100 0.080 0.000 1.003 101 T CB 1.317 70.227 68.868 0.070 0.000 1.084 101 T HN 0.764 nan 8.240 nan 0.000 0.483 102 L N 1.715 122.992 121.223 0.090 0.000 3.255 102 L HA 0.463 4.803 4.340 -0.001 0.000 0.293 102 L C -2.694 174.235 176.870 0.098 0.000 1.302 102 L CA -1.024 53.862 54.840 0.078 0.000 0.977 102 L CB 0.884 43.004 42.059 0.102 0.000 1.390 102 L HN 0.624 nan 8.230 nan 0.000 0.588 103 P HA 0.030 nan 4.420 nan 0.000 0.429 103 P C 0.021 177.408 177.300 0.145 0.000 1.254 103 P CA -0.730 62.431 63.100 0.100 0.000 1.565 103 P CB 1.489 33.243 31.700 0.090 0.000 3.619 104 L N -0.071 121.245 121.223 0.155 0.000 2.042 104 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 104 L C 2.049 179.090 176.870 0.284 0.000 1.076 104 L CA 2.804 57.795 54.840 0.252 0.000 0.749 104 L CB -0.797 41.388 42.059 0.211 0.000 0.893 104 L HN 0.617 nan 8.230 nan 0.000 0.432 105 T N -4.753 109.911 114.554 0.185 0.000 3.148 105 T HA -0.006 4.344 4.350 -0.001 0.000 0.253 105 T C 1.516 176.292 174.700 0.128 0.000 1.134 105 T CA 0.333 62.524 62.100 0.152 0.000 1.051 105 T CB 0.108 69.033 68.868 0.095 0.000 0.959 105 T HN 0.202 nan 8.240 nan 0.000 0.525 106 E N 0.223 120.501 120.200 0.130 0.000 2.162 106 E HA 0.131 4.481 4.350 -0.001 0.000 0.193 106 E C 1.539 178.175 176.600 0.060 0.000 0.953 106 E CA 0.429 56.884 56.400 0.092 0.000 0.849 106 E CB -0.408 29.351 29.700 0.099 0.000 0.810 106 E HN 0.626 nan 8.360 nan 0.000 0.470 107 Y N 0.031 120.299 120.300 -0.053 0.000 2.242 107 Y HA -0.145 4.404 4.550 -0.001 0.000 0.291 107 Y C 0.185 175.869 175.900 -0.359 0.000 1.137 107 Y CA 1.167 59.131 58.100 -0.227 0.000 1.181 107 Y CB 0.259 38.521 38.460 -0.329 0.000 0.989 107 Y HN -0.094 nan 8.280 nan 0.000 0.527 108 Y N 0.986 121.400 120.300 0.190 0.000 2.393 108 Y HA 0.261 4.811 4.550 -0.001 0.000 0.341 108 Y C 0.083 176.015 175.900 0.054 0.000 0.988 108 Y CA -1.584 56.587 58.100 0.117 0.000 1.078 108 Y CB 0.766 39.321 38.460 0.159 0.000 1.203 108 Y HN 0.080 nan 8.280 nan 0.000 0.453 109 D N 0.912 121.424 120.400 0.187 0.000 2.433 109 D HA 0.109 4.748 4.640 -0.001 0.000 0.255 109 D C 1.218 177.581 176.300 0.105 0.000 1.226 109 D CA -0.665 53.397 54.000 0.103 0.000 1.015 109 D CB 0.534 41.367 40.800 0.056 0.000 1.091 109 D HN 0.555 nan 8.370 nan 0.000 0.527 110 R N -0.587 119.947 120.500 0.056 0.000 2.185 110 R HA -0.150 4.189 4.340 -0.001 0.000 0.247 110 R C 0.280 176.596 176.300 0.027 0.000 1.159 110 R CA 1.245 57.363 56.100 0.031 0.000 0.988 110 R CB -0.208 30.099 30.300 0.012 0.000 0.871 110 R HN 0.394 nan 8.270 nan 0.000 0.458 111 N N 1.023 119.747 118.700 0.039 0.000 2.276 111 N HA 0.006 4.746 4.740 -0.001 0.000 0.212 111 N C -0.590 174.943 175.510 0.038 0.000 1.127 111 N CA 0.100 53.167 53.050 0.030 0.000 0.834 111 N CB 0.474 38.978 38.487 0.029 0.000 1.014 111 N HN 0.185 nan 8.380 nan 0.000 0.491 112 N N 0.970 119.705 118.700 0.059 0.000 2.747 112 N HA -0.160 4.580 4.740 -0.001 0.000 0.249 112 N C -0.833 174.779 175.510 0.170 0.000 1.107 112 N CA 0.802 53.869 53.050 0.027 0.000 0.707 112 N CB -1.036 37.381 38.487 -0.117 0.000 1.054 112 N HN 0.392 nan 8.380 nan 0.000 0.555 113 Q N 0.232 120.169 119.800 0.227 0.000 2.271 113 Q HA 0.408 4.747 4.340 -0.001 0.000 0.258 113 Q C -2.173 173.973 176.000 0.244 0.000 0.936 113 Q CA -1.589 54.342 55.803 0.213 0.000 0.909 113 Q CB 1.274 30.071 28.738 0.099 0.000 1.253 113 Q HN 0.121 nan 8.270 nan 0.000 0.440 114 P HA -0.085 nan 4.420 nan 0.000 0.265 114 P C 0.011 177.193 177.300 -0.196 0.000 1.193 114 P CA 0.146 63.142 63.100 -0.173 0.000 0.765 114 P CB 0.779 32.341 31.700 -0.231 0.000 0.823 115 N N 1.741 120.261 118.700 -0.300 0.000 2.443 115 N HA 0.272 5.012 4.740 -0.001 0.000 0.294 115 N C 0.677 176.051 175.510 -0.227 0.000 1.289 115 N CA 0.003 52.939 53.050 -0.190 0.000 0.966 115 N CB 0.659 39.064 38.487 -0.137 0.000 1.122 115 N HN 0.224 nan 8.380 nan 0.000 0.569 116 T N -0.321 114.199 114.554 -0.058 0.000 3.254 116 T HA 0.146 4.496 4.350 -0.001 0.000 0.267 116 T C 1.234 175.909 174.700 -0.041 0.000 0.946 116 T CA -0.106 61.965 62.100 -0.047 0.000 0.991 116 T CB 0.260 69.102 68.868 -0.042 0.000 1.205 116 T HN 0.421 nan 8.240 nan 0.000 0.494 117 E N 2.224 122.394 120.200 -0.050 0.000 2.058 117 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 117 E C 1.880 178.429 176.600 -0.084 0.000 0.997 117 E CA 1.202 57.561 56.400 -0.068 0.000 0.801 117 E CB -0.086 29.566 29.700 -0.079 0.000 0.746 117 E HN 0.241 nan 8.360 nan 0.000 0.450 118 N N 0.728 119.389 118.700 -0.065 0.000 2.120 118 N HA -0.110 4.630 4.740 -0.001 0.000 0.188 118 N C 1.902 177.461 175.510 0.083 0.000 1.024 118 N CA 0.907 53.938 53.050 -0.031 0.000 0.852 118 N CB -0.169 38.363 38.487 0.075 0.000 1.003 118 N HN 0.189 nan 8.380 nan 0.000 0.424 119 I N 1.297 121.895 120.570 0.047 0.000 2.179 119 I HA -0.198 3.971 4.170 -0.001 0.000 0.242 119 I C 1.888 178.037 176.117 0.053 0.000 1.088 119 I CA 1.094 62.429 61.300 0.058 0.000 1.357 119 I CB -0.150 37.858 38.000 0.012 0.000 1.051 119 I HN 0.028 nan 8.210 nan 0.000 0.409 120 E N 0.533 120.742 120.200 0.015 0.000 2.152 120 E HA -0.184 4.166 4.350 -0.001 0.000 0.192 120 E C 2.128 178.732 176.600 0.006 0.000 0.983 120 E CA 0.718 57.123 56.400 0.008 0.000 0.818 120 E CB -0.349 29.343 29.700 -0.014 0.000 0.758 120 E HN 0.438 nan 8.360 nan 0.000 0.467 121 R N 0.871 121.361 120.500 -0.018 0.000 2.092 121 R HA -0.100 4.240 4.340 -0.001 0.000 0.231 121 R C 2.156 178.507 176.300 0.085 0.000 1.119 121 R CA 0.971 57.041 56.100 -0.051 0.000 0.970 121 R CB 0.172 30.312 30.300 -0.267 0.000 0.864 121 R HN -0.137 nan 8.270 nan 0.000 0.440 122 K N 1.250 121.769 120.400 0.198 0.000 2.002 122 K HA -0.130 4.190 4.320 -0.001 0.000 0.209 122 K C 1.885 178.539 176.600 0.090 0.000 1.048 122 K CA 1.647 58.038 56.287 0.174 0.000 0.930 122 K CB -0.132 32.475 32.500 0.178 0.000 0.714 122 K HN 0.189 nan 8.250 nan 0.000 0.438 123 K N 0.105 120.580 120.400 0.125 0.000 2.009 123 K HA -0.125 4.195 4.320 -0.001 0.000 0.210 123 K C 2.137 178.802 176.600 0.108 0.000 1.049 123 K CA 1.489 57.869 56.287 0.155 0.000 0.929 123 K CB -0.262 32.293 32.500 0.093 0.000 0.714 123 K HN 0.150 nan 8.250 nan 0.000 0.440 124 A N 1.808 124.649 122.820 0.036 0.000 2.032 124 A HA -0.261 4.058 4.320 -0.001 0.000 0.221 124 A C 1.911 179.465 177.584 -0.049 0.000 1.165 124 A CA 1.998 54.035 52.037 0.001 0.000 0.645 124 A CB -0.706 18.282 19.000 -0.019 0.000 0.807 124 A HN 0.318 nan 8.150 nan 0.000 0.453 125 N N -0.624 117.991 118.700 -0.142 0.000 2.104 125 N HA -0.121 4.618 4.740 -0.001 0.000 0.190 125 N C 0.990 176.272 175.510 -0.380 0.000 1.024 125 N CA 1.572 54.428 53.050 -0.324 0.000 0.853 125 N CB -0.494 37.674 38.487 -0.531 0.000 1.008 125 N HN 0.485 nan 8.380 nan 0.000 0.424 126 F N -0.682 119.238 119.950 -0.051 0.000 2.816 126 F HA 0.168 4.695 4.527 -0.001 0.000 0.302 126 F C 1.730 177.531 175.800 0.000 0.000 1.178 126 F CA -0.054 57.921 58.000 -0.042 0.000 1.421 126 F CB 0.181 39.135 39.000 -0.076 0.000 1.114 126 F HN -0.106 nan 8.300 nan 0.000 0.573 127 R N 1.026 121.582 120.500 0.093 0.000 2.297 127 R HA 0.085 4.425 4.340 -0.001 0.000 0.197 127 R C 0.177 176.509 176.300 0.052 0.000 0.943 127 R CA 0.185 56.329 56.100 0.073 0.000 1.038 127 R CB -0.258 30.065 30.300 0.038 0.000 0.957 127 R HN 0.063 nan 8.270 nan 0.000 0.484 128 K N 1.425 121.843 120.400 0.031 0.000 2.368 128 K HA 0.079 4.399 4.320 -0.001 0.000 0.282 128 K C -0.368 176.262 176.600 0.051 0.000 1.035 128 K CA 0.133 56.430 56.287 0.017 0.000 0.973 128 K CB 0.804 33.284 32.500 -0.033 0.000 0.957 128 K HN -0.059 nan 8.250 nan 0.000 0.474 129 K N 3.013 123.437 120.400 0.040 0.000 2.322 129 K HA 0.246 4.565 4.320 -0.001 0.000 0.283 129 K C -0.133 176.482 176.600 0.024 0.000 1.042 129 K CA -0.073 56.238 56.287 0.039 0.000 0.958 129 K CB 0.655 33.179 32.500 0.040 0.000 0.984 129 K HN 0.488 nan 8.250 nan 0.000 0.473 130 I N 1.578 122.133 120.570 -0.024 0.000 2.785 130 I HA 0.356 4.526 4.170 -0.001 0.000 0.302 130 I C -0.833 175.296 176.117 0.020 0.000 1.069 130 I CA -0.373 60.906 61.300 -0.035 0.000 1.045 130 I CB 2.224 40.065 38.000 -0.265 0.000 1.236 130 I HN 0.791 nan 8.210 nan 0.000 0.429 131 T N 4.405 119.041 114.554 0.137 0.000 2.909 131 T HA 0.578 4.928 4.350 -0.001 0.000 0.299 131 T C -1.209 173.609 174.700 0.198 0.000 1.073 131 T CA -0.708 61.476 62.100 0.141 0.000 0.999 131 T CB 1.771 70.719 68.868 0.133 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 0.640 4.979 4.340 -0.001 0.000 0.281 132 L C -0.714 176.080 176.870 -0.126 0.000 1.014 132 L CA -0.579 54.245 54.840 -0.027 0.000 0.815 132 L CB 1.286 43.356 42.059 0.018 0.000 1.247 132 L HN 0.702 nan 8.230 nan 0.000 0.421 133 N N 3.607 122.138 118.700 -0.282 0.000 2.468 133 N HA 0.390 5.130 4.740 -0.001 0.000 0.265 133 N C 0.793 176.140 175.510 -0.272 0.000 1.199 133 N CA 1.021 53.864 53.050 -0.344 0.000 0.928 133 N CB 0.751 38.852 38.487 -0.643 0.000 1.059 133 N HN 0.900 nan 8.380 nan 0.000 0.467 134 G N 0.811 109.495 108.800 -0.193 0.000 2.295 134 G HA2 0.024 3.984 3.960 -0.001 0.000 0.287 134 G HA3 0.024 3.984 3.960 -0.001 0.000 0.287 134 G C 0.313 175.136 174.900 -0.129 0.000 1.055 134 G CA 0.275 45.281 45.100 -0.156 0.000 0.922 134 G HN 0.981 nan 8.290 nan 0.000 0.503 135 G N -1.509 107.234 108.800 -0.094 0.000 2.368 135 G HA2 0.509 4.469 3.960 -0.001 0.000 0.293 135 G HA3 0.509 4.469 3.960 -0.001 0.000 0.293 135 G C -1.826 173.061 174.900 -0.022 0.000 1.467 135 G CA -0.137 44.929 45.100 -0.058 0.000 0.804 135 G HN 0.247 nan 8.290 nan 0.000 0.535 136 D N -0.199 120.197 120.400 -0.007 0.000 2.198 136 D HA 0.700 5.339 4.640 -0.001 0.000 0.247 136 D C -0.069 176.264 176.300 0.055 0.000 1.010 136 D CA 0.106 54.107 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 1.229 115.834 114.554 0.085 0.000 2.945 137 T HA 0.385 4.734 4.350 -0.001 0.000 0.286 137 T C 0.301 175.125 174.700 0.205 0.000 1.025 137 T CA -0.546 61.679 62.100 0.209 0.000 1.039 137 T CB 0.619 69.565 68.868 0.130 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 0.169 0.000 2.485 138 F HA 0.317 4.843 4.527 -0.001 0.000 0.327 138 F C 1.483 177.378 175.800 0.159 0.000 1.203 138 F CA -0.261 57.807 58.000 0.114 0.000 1.295 138 F CB 0.291 39.324 39.000 0.055 0.000 1.191 138 F HN 0.345 nan 8.300 nan 0.000 0.588 139 T N 3.409 118.113 114.554 0.250 0.000 2.842 139 T HA 0.438 4.788 4.350 -0.001 0.000 0.308 139 T C 0.008 174.782 174.700 0.124 0.000 1.041 139 T CA -0.438 61.766 62.100 0.172 0.000 0.964 139 T CB 0.060 68.976 68.868 0.081 0.000 0.972 139 T HN 0.254 nan 8.240 nan 0.000 0.460 140 I N 4.966 125.608 120.570 0.120 0.000 2.406 140 I HA 0.125 4.294 4.170 -0.001 0.000 0.293 140 I C 1.141 177.268 176.117 0.015 0.000 1.101 140 I CA -0.350 60.955 61.300 0.008 0.000 1.334 140 I CB 0.401 38.376 38.000 -0.041 0.000 1.421 140 I HN 0.416 nan 8.210 nan 0.000 0.513 141 K N 4.052 124.444 120.400 -0.013 0.000 3.215 141 K HA 0.133 4.453 4.320 -0.001 0.000 0.171 141 K C 0.058 176.643 176.600 -0.025 0.000 1.127 141 K CA -0.051 56.231 56.287 -0.008 0.000 1.421 141 K CB -0.347 32.147 32.500 -0.010 0.000 1.962 141 K HN 0.425 nan 8.250 nan 0.000 0.478 142 D N 0.732 121.108 120.400 -0.040 0.000 2.414 142 D HA 0.128 4.768 4.640 -0.001 0.000 0.242 142 D C -1.175 175.076 176.300 -0.081 0.000 1.129 142 D CA 0.162 54.135 54.000 -0.045 0.000 0.885 142 D CB 0.640 41.414 40.800 -0.044 0.000 1.198 142 D HN -0.114 nan 8.370 nan 0.000 0.437 143 V N 5.003 124.883 119.914 -0.057 0.000 2.447 143 V HA 0.293 4.413 4.120 -0.001 0.000 0.292 143 V C -0.122 175.951 176.094 -0.034 0.000 1.021 143 V CA -0.925 61.330 62.300 -0.076 0.000 0.850 143 V CB 1.577 33.391 31.823 -0.016 0.000 1.005 143 V HN 0.468 nan 8.190 nan 0.000 0.426 144 K N 3.118 123.515 120.400 -0.004 0.000 2.118 144 K HA 0.789 5.109 4.320 -0.001 0.000 0.254 144 K C -0.781 175.856 176.600 0.061 0.000 0.961 144 K CA -0.629 55.679 56.287 0.035 0.000 0.876 144 K CB 2.720 35.249 32.500 0.047 0.000 1.077 144 K HN 0.384 nan 8.250 nan 0.000 0.440 145 V N 2.797 122.771 119.914 0.099 0.000 2.604 145 V HA 0.504 4.624 4.120 -0.001 0.000 0.305 145 V C -0.211 175.987 176.094 0.173 0.000 1.043 145 V CA -0.796 61.591 62.300 0.145 0.000 0.888 145 V CB 1.790 33.723 31.823 0.182 0.000 0.995 145 V HN 0.664 nan 8.190 nan 0.000 0.429 146 M N 5.757 125.390 119.600 0.056 0.000 2.591 146 M HA 0.531 5.010 4.480 -0.001 0.000 0.306 146 M C -2.740 173.289 176.300 -0.451 0.000 1.190 146 M CA -1.765 53.428 55.300 -0.179 0.000 0.889 146 M CB 3.155 35.694 32.600 -0.102 0.000 1.728 146 M HN 0.396 nan 8.290 nan 0.000 0.458 147 P HA 0.124 nan 4.420 nan 0.000 0.274 147 P C -0.560 176.587 177.300 -0.255 0.000 1.246 147 P CA 0.053 62.678 63.100 -0.792 0.000 0.795 147 P CB 1.098 32.326 31.700 -0.787 0.000 1.006 148 E N 0.183 120.329 120.200 -0.091 0.000 2.014 148 E HA -0.113 4.237 4.350 -0.001 0.000 0.190 148 E C 2.134 178.722 176.600 -0.019 0.000 0.980 148 E CA 1.164 57.546 56.400 -0.030 0.000 0.807 148 E CB -0.547 29.160 29.700 0.012 0.000 0.770 148 E HN 0.434 nan 8.360 nan 0.000 0.451 149 S N 0.787 116.491 115.700 0.007 0.000 2.353 149 S HA -0.176 4.294 4.470 -0.001 0.000 0.222 149 S C 2.103 176.695 174.600 -0.013 0.000 1.035 149 S CA 1.151 59.350 58.200 -0.001 0.000 1.025 149 S CB -0.416 62.792 63.200 0.013 0.000 0.902 149 S HN 0.187 nan 8.310 nan 0.000 0.440 150 I N 2.301 122.867 120.570 -0.006 0.000 2.113 150 I HA -0.184 3.985 4.170 -0.001 0.000 0.242 150 I C -0.719 175.392 176.117 -0.011 0.000 1.064 150 I CA 1.568 62.864 61.300 -0.007 0.000 1.320 150 I CB -1.885 36.115 38.000 0.000 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 1.433 178.736 177.300 0.004 0.000 1.150 151 P CA 1.970 65.046 63.100 -0.040 0.000 0.843 151 P CB -0.047 31.615 31.700 -0.063 0.000 0.787 152 A N -0.661 122.152 122.820 -0.010 0.000 2.014 152 A HA 0.036 4.356 4.320 -0.001 0.000 0.218 152 A C 2.254 179.812 177.584 -0.043 0.000 1.163 152 A CA 1.751 53.777 52.037 -0.019 0.000 0.652 152 A CB -1.441 17.543 19.000 -0.026 0.000 0.808 152 A HN 0.313 nan 8.150 nan 0.000 0.449 153 G N -2.854 105.923 108.800 -0.039 0.000 3.088 153 G HA2 0.093 4.053 3.960 -0.001 0.000 0.217 153 G HA3 0.093 4.053 3.960 -0.001 0.000 0.217 153 G C 1.158 176.017 174.900 -0.068 0.000 1.159 153 G CA 0.566 45.611 45.100 -0.092 0.000 0.760 153 G HN 0.427 nan 8.290 nan 0.000 0.550 154 Y N 2.616 122.838 120.300 -0.129 0.000 2.097 154 Y HA -0.268 4.281 4.550 -0.001 0.000 0.282 154 Y C 2.720 178.537 175.900 -0.137 0.000 1.152 154 Y CA 2.236 60.265 58.100 -0.119 0.000 1.136 154 Y CB -0.199 38.204 38.460 -0.096 0.000 0.975 154 Y HN 0.508 nan 8.280 nan 0.000 0.498 155 E N -1.254 118.801 120.200 -0.241 0.000 2.333 155 E HA -0.128 4.222 4.350 -0.001 0.000 0.198 155 E C 1.822 178.208 176.600 -0.356 0.000 1.007 155 E CA 1.477 57.672 56.400 -0.343 0.000 0.845 155 E CB -0.571 29.021 29.700 -0.180 0.000 0.766 155 E HN 0.342 nan 8.360 nan 0.000 0.507 156 V N 1.004 120.694 119.914 -0.373 0.000 2.446 156 V HA -0.120 3.999 4.120 -0.001 0.000 0.244 156 V C 2.311 178.171 176.094 -0.389 0.000 1.039 156 V CA 1.008 63.031 62.300 -0.461 0.000 1.045 156 V CB -0.278 31.106 31.823 -0.731 0.000 0.681 156 V HN 0.297 nan 8.190 nan 0.000 0.459 157 L N -0.336 120.687 121.223 -0.334 0.000 2.127 157 L HA -0.261 4.079 4.340 -0.001 0.000 0.211 157 L C 2.645 179.350 176.870 -0.275 0.000 1.089 157 L CA 1.604 56.292 54.840 -0.253 0.000 0.757 157 L CB -0.564 41.416 42.059 -0.131 0.000 0.899 157 L HN 0.398 nan 8.230 nan 0.000 0.434 158 Q N -0.140 119.412 119.800 -0.413 0.000 2.135 158 Q HA -0.256 4.084 4.340 -0.001 0.000 0.204 158 Q C 1.954 177.818 176.000 -0.227 0.000 0.981 158 Q CA 1.727 57.311 55.803 -0.365 0.000 0.856 158 Q CB -0.080 28.372 28.738 -0.477 0.000 0.902 158 Q HN 0.572 nan 8.270 nan 0.000 0.425 159 E N -0.230 119.834 120.200 -0.227 0.000 2.358 159 E HA -0.045 4.305 4.350 -0.001 0.000 0.195 159 E C -0.314 176.199 176.600 -0.145 0.000 1.010 159 E CA -0.136 56.168 56.400 -0.160 0.000 0.856 159 E CB 0.283 29.894 29.700 -0.148 0.000 0.795 159 E HN 0.081 nan 8.360 nan 0.000 0.504 160 L N 1.457 122.566 121.223 -0.189 0.000 2.417 160 L HA 0.102 4.442 4.340 -0.001 0.000 0.268 160 L C 0.101 176.920 176.870 -0.084 0.000 1.158 160 L CA 0.218 54.955 54.840 -0.172 0.000 0.819 160 L CB 0.737 42.656 42.059 -0.234 0.000 1.112 160 L HN -0.122 nan 8.230 nan 0.000 0.458 161 D N 0.436 120.814 120.400 -0.037 0.000 2.345 161 D HA 0.053 4.693 4.640 -0.001 0.000 0.247 161 D C 0.955 177.255 176.300 0.000 0.000 1.108 161 D CA -0.174 53.822 54.000 -0.008 0.000 0.894 161 D CB 0.963 41.773 40.800 0.018 0.000 1.203 161 D HN 0.562 nan 8.370 nan 0.000 0.430 162 E N 2.862 123.063 120.200 0.003 0.000 2.284 162 E HA -0.219 4.131 4.350 -0.001 0.000 0.200 162 E C 1.647 178.262 176.600 0.024 0.000 1.008 162 E CA 0.917 57.324 56.400 0.011 0.000 0.829 162 E CB -0.165 29.543 29.700 0.012 0.000 0.744 162 E HN 0.617 nan 8.360 nan 0.000 0.491 163 L N 0.719 121.961 121.223 0.031 0.000 2.307 163 L HA 0.047 4.387 4.340 -0.001 0.000 0.211 163 L C 0.650 177.557 176.870 0.062 0.000 1.099 163 L CA 0.128 54.992 54.840 0.041 0.000 0.816 163 L CB -0.024 42.057 42.059 0.036 0.000 0.952 163 L HN -0.089 nan 8.230 nan 0.000 0.455 164 D N 0.399 120.843 120.400 0.074 0.000 2.358 164 D HA 0.298 4.938 4.640 -0.001 0.000 0.244 164 D C 0.088 176.459 176.300 0.118 0.000 1.163 164 D CA 0.223 54.299 54.000 0.127 0.000 0.945 164 D CB 1.359 42.264 40.800 0.175 0.000 1.152 164 D HN 0.014 nan 8.370 nan 0.000 0.451 165 S N 0.051 115.861 115.700 0.183 0.000 2.546 165 S HA 0.498 4.968 4.470 -0.001 0.000 0.272 165 S C -1.084 173.644 174.600 0.213 0.000 1.140 165 S CA -1.028 57.267 58.200 0.159 0.000 0.920 165 S CB 1.330 64.629 63.200 0.166 0.000 1.083 165 S HN 0.274 nan 8.310 nan 0.000 0.476 166 L N 3.166 124.461 121.223 0.119 0.000 2.292 166 L HA 0.571 4.910 4.340 -0.001 0.000 0.284 166 L C -0.676 176.226 176.870 0.053 0.000 1.065 166 L CA -0.797 54.107 54.840 0.107 0.000 0.806 166 L CB 1.105 43.161 42.059 -0.004 0.000 1.175 166 L HN 0.846 nan 8.230 nan 0.000 0.431 167 L N 7.348 128.568 121.223 -0.005 0.000 2.262 167 L HA 0.449 4.789 4.340 -0.001 0.000 0.288 167 L C -0.684 176.076 176.870 -0.184 0.000 1.035 167 L CA -0.193 54.529 54.840 -0.197 0.000 0.820 167 L CB 0.761 42.499 42.059 -0.535 0.000 1.204 167 L HN 0.610 nan 8.230 nan 0.000 0.424 168 I N 6.460 126.928 120.570 -0.171 0.000 2.321 168 I HA 0.353 4.523 4.170 -0.001 0.000 0.291 168 I C -0.090 175.922 176.117 -0.174 0.000 0.998 168 I CA -0.368 60.849 61.300 -0.138 0.000 1.227 168 I CB 1.508 39.457 38.000 -0.086 0.000 1.368 168 I HN 0.438 nan 8.210 nan 0.000 0.466 169 I N 5.307 125.782 120.570 -0.157 0.000 2.354 169 I HA 0.229 4.399 4.170 -0.001 0.000 0.286 169 I C -0.706 175.356 176.117 -0.092 0.000 1.007 169 I CA -0.369 60.843 61.300 -0.146 0.000 1.167 169 I CB 1.423 39.334 38.000 -0.148 0.000 1.320 169 I HN 0.503 nan 8.210 nan 0.000 0.458 170 D N 7.194 127.551 120.400 -0.071 0.000 2.392 170 D HA 0.322 4.961 4.640 -0.001 0.000 0.228 170 D C -1.151 175.125 176.300 -0.040 0.000 1.074 170 D CA -0.437 53.534 54.000 -0.048 0.000 0.838 170 D CB 1.391 42.172 40.800 -0.031 0.000 1.067 170 D HN 0.240 nan 8.370 nan 0.000 0.511 171 L N 4.878 126.075 121.223 -0.043 0.000 2.272 171 L HA 0.703 5.043 4.340 -0.001 0.000 0.284 171 L C 0.375 177.218 176.870 -0.045 0.000 1.045 171 L CA -0.153 54.663 54.840 -0.040 0.000 0.842 171 L CB 0.794 42.828 42.059 -0.041 0.000 1.224 171 L HN 0.443 nan 8.230 nan 0.000 0.430 172 G N 2.451 111.226 108.800 -0.041 0.000 2.583 172 G HA2 0.422 4.382 3.960 -0.001 0.000 0.280 172 G HA3 0.422 4.382 3.960 -0.001 0.000 0.280 172 G C 0.724 175.586 174.900 -0.063 0.000 1.376 172 G CA -0.172 44.896 45.100 -0.054 0.000 1.043 172 G HN 0.721 nan 8.290 nan 0.000 0.538 173 G N -1.448 107.304 108.800 -0.081 0.000 2.408 173 G HA2 0.047 4.007 3.960 -0.001 0.000 0.217 173 G HA3 0.047 4.007 3.960 -0.001 0.000 0.217 173 G C 1.344 176.198 174.900 -0.075 0.000 1.150 173 G CA 2.159 47.204 45.100 -0.093 0.000 0.776 173 G HN 1.181 nan 8.290 nan 0.000 0.542 174 T N -2.862 111.655 114.554 -0.062 0.000 3.144 174 T HA 0.361 4.711 4.350 -0.001 0.000 0.290 174 T C 0.436 175.124 174.700 -0.019 0.000 0.966 174 T CA 0.682 62.756 62.100 -0.044 0.000 0.907 174 T CB 0.505 69.344 68.868 -0.050 0.000 1.152 174 T HN 0.504 nan 8.240 nan 0.000 0.532 175 T N 0.135 114.680 114.554 -0.015 0.000 2.864 175 T HA 0.740 5.090 4.350 -0.001 0.000 0.299 175 T C -1.768 172.936 174.700 0.007 0.000 1.166 175 T CA -0.939 61.166 62.100 0.008 0.000 1.007 175 T CB 2.101 70.982 68.868 0.022 0.000 1.219 175 T HN 0.251 nan 8.240 nan 0.000 0.506 176 L N 1.475 122.714 121.223 0.027 0.000 2.406 176 L HA 0.727 5.066 4.340 -0.001 0.000 0.270 176 L C -1.891 175.011 176.870 0.053 0.000 0.982 176 L CA -0.252 54.598 54.840 0.017 0.000 0.843 176 L CB 1.471 43.530 42.059 -0.000 0.000 1.225 176 L HN 0.715 nan 8.230 nan 0.000 0.412 177 D N 5.917 126.340 120.400 0.040 0.000 2.375 177 D HA 0.596 5.235 4.640 -0.001 0.000 0.247 177 D C -0.572 175.743 176.300 0.026 0.000 1.061 177 D CA 0.213 54.260 54.000 0.078 0.000 0.834 177 D CB 2.406 43.252 40.800 0.077 0.000 1.247 177 D HN 0.451 nan 8.370 nan 0.000 0.489 178 I N 1.137 121.740 120.570 0.055 0.000 2.509 178 I HA 0.416 4.586 4.170 -0.001 0.000 0.293 178 I C -0.046 176.061 176.117 -0.017 0.000 1.020 178 I CA -0.674 60.551 61.300 -0.125 0.000 1.088 178 I CB 1.913 39.665 38.000 -0.413 0.000 1.267 178 I HN 0.303 nan 8.210 nan 0.000 0.430 179 S N 4.493 120.132 115.700 -0.101 0.000 2.595 179 S HA 0.567 5.037 4.470 -0.001 0.000 0.281 179 S C -1.095 173.510 174.600 0.008 0.000 1.117 179 S CA -0.816 57.423 58.200 0.064 0.000 0.873 179 S CB 2.347 65.579 63.200 0.053 0.000 1.108 179 S HN 0.672 nan 8.310 nan 0.000 0.477 180 Q N 1.615 121.516 119.800 0.169 0.000 2.309 180 Q HA 0.630 4.969 4.340 -0.001 0.000 0.270 180 Q C -1.889 174.176 176.000 0.107 0.000 1.023 180 Q CA -0.670 55.227 55.803 0.157 0.000 0.758 180 Q CB 1.599 30.546 28.738 0.348 0.000 1.247 180 Q HN 0.703 nan 8.270 nan 0.000 0.455 181 V N 4.545 124.497 119.914 0.064 0.000 2.495 181 V HA 0.422 4.542 4.120 -0.001 0.000 0.298 181 V C 0.052 176.175 176.094 0.047 0.000 1.031 181 V CA -0.965 61.358 62.300 0.039 0.000 0.871 181 V CB 1.679 33.511 31.823 0.016 0.000 0.988 181 V HN 0.869 nan 8.190 nan 0.000 0.432 182 M N 2.774 122.399 119.600 0.042 0.000 2.243 182 M HA 0.267 4.747 4.480 -0.001 0.000 0.341 182 M C 1.043 177.354 176.300 0.019 0.000 1.130 182 M CA 0.050 55.374 55.300 0.040 0.000 1.162 182 M CB 0.226 32.849 32.600 0.037 0.000 1.497 182 M HN 0.836 nan 8.290 nan 0.000 0.456 183 G N 2.224 111.028 108.800 0.007 0.000 2.368 183 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.233 183 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.233 183 G C 0.264 175.152 174.900 -0.020 0.000 1.267 183 G CA -0.291 44.791 45.100 -0.030 0.000 0.873 183 G HN 0.854 nan 8.290 nan 0.000 0.539 184 K N 0.373 120.746 120.400 -0.046 0.000 3.117 184 K HA -0.178 4.141 4.320 -0.001 0.000 0.269 184 K C 0.920 177.549 176.600 0.049 0.000 1.098 184 K CA 0.476 56.751 56.287 -0.019 0.000 0.785 184 K CB -1.337 31.153 32.500 -0.017 0.000 1.242 184 K HN 0.619 nan 8.250 nan 0.000 0.491 185 L N 0.050 121.314 121.223 0.068 0.000 4.061 185 L HA -0.301 4.039 4.340 -0.001 0.000 0.466 185 L C 0.861 177.770 176.870 0.064 0.000 1.140 185 L CA 1.084 55.979 54.840 0.092 0.000 0.764 185 L CB -0.907 41.253 42.059 0.168 0.000 1.688 185 L HN 0.547 nan 8.230 nan 0.000 0.855 186 S N -1.444 114.281 115.700 0.043 0.000 2.671 186 S HA 0.504 4.974 4.470 -0.001 0.000 0.220 186 S C 0.738 175.357 174.600 0.031 0.000 0.951 186 S CA 0.189 58.410 58.200 0.036 0.000 0.932 186 S CB 0.867 64.084 63.200 0.028 0.000 0.777 186 S HN 0.932 nan 8.310 nan 0.000 0.508 187 G N 0.570 109.387 108.800 0.028 0.000 2.352 187 G HA2 0.310 4.269 3.960 -0.001 0.000 0.303 187 G HA3 0.310 4.269 3.960 -0.001 0.000 0.303 187 G C -1.470 173.429 174.900 -0.001 0.000 1.593 187 G CA -1.187 43.921 45.100 0.015 0.000 0.963 187 G HN 0.257 nan 8.290 nan 0.000 0.685 188 I N 2.106 122.656 120.570 -0.035 0.000 2.307 188 I HA 0.264 4.434 4.170 -0.001 0.000 0.289 188 I C 1.466 177.571 176.117 -0.020 0.000 1.021 188 I CA -0.406 60.858 61.300 -0.060 0.000 1.224 188 I CB 1.693 39.575 38.000 -0.197 0.000 1.376 188 I HN 0.559 nan 8.210 nan 0.000 0.470 189 S N 5.506 121.225 115.700 0.031 0.000 2.371 189 S HA 0.012 4.482 4.470 -0.001 0.000 0.224 189 S C 0.628 175.260 174.600 0.053 0.000 1.029 189 S CA 1.204 59.437 58.200 0.055 0.000 0.978 189 S CB 0.184 63.446 63.200 0.104 0.000 0.833 189 S HN 0.680 nan 8.310 nan 0.000 0.466 190 K N -0.462 119.998 120.400 0.100 0.000 2.598 190 K HA 0.452 4.772 4.320 -0.001 0.000 0.271 190 K C -2.197 174.535 176.600 0.220 0.000 0.947 190 K CA -0.545 55.802 56.287 0.099 0.000 0.854 190 K CB 1.092 33.591 32.500 -0.001 0.000 1.401 190 K HN 0.187 nan 8.250 nan 0.000 0.415 191 I N 3.120 123.788 120.570 0.164 0.000 2.533 191 I HA 0.321 4.490 4.170 -0.001 0.000 0.290 191 I C -1.502 174.773 176.117 0.264 0.000 1.056 191 I CA -0.832 60.601 61.300 0.222 0.000 1.057 191 I CB 1.974 40.036 38.000 0.105 0.000 1.240 191 I HN 0.587 nan 8.210 nan 0.000 0.423 192 Y N 4.967 125.449 120.300 0.303 0.000 2.363 192 Y HA 0.627 5.176 4.550 -0.001 0.000 0.325 192 Y C 0.204 176.200 175.900 0.159 0.000 0.984 192 Y CA -0.680 57.568 58.100 0.245 0.000 1.248 192 Y CB 1.682 40.397 38.460 0.424 0.000 1.116 192 Y HN 0.576 nan 8.280 nan 0.000 0.470 193 G N 3.836 112.733 108.800 0.162 0.000 2.335 193 G HA2 0.342 4.302 3.960 -0.001 0.000 0.316 193 G HA3 0.342 4.302 3.960 -0.001 0.000 0.316 193 G C -1.587 173.426 174.900 0.188 0.000 1.129 193 G CA -0.363 44.838 45.100 0.168 0.000 0.899 193 G HN 0.559 nan 8.290 nan 0.000 0.448 194 D N 1.130 121.658 120.400 0.215 0.000 2.421 194 D HA 0.212 4.852 4.640 -0.001 0.000 0.254 194 D C 1.016 177.378 176.300 0.104 0.000 1.238 194 D CA -0.619 53.496 54.000 0.192 0.000 0.919 194 D CB 1.332 42.279 40.800 0.244 0.000 1.152 194 D HN 0.249 nan 8.370 nan 0.000 0.552 195 S N 1.212 116.958 115.700 0.076 0.000 2.634 195 S HA -0.012 4.458 4.470 -0.001 0.000 0.221 195 S C 1.446 176.068 174.600 0.036 0.000 0.952 195 S CA 0.250 58.479 58.200 0.049 0.000 0.930 195 S CB -0.173 63.053 63.200 0.043 0.000 0.780 195 S HN 0.289 nan 8.310 nan 0.000 0.498 196 S N 1.640 117.366 115.700 0.044 0.000 2.496 196 S HA 0.307 4.777 4.470 -0.001 0.000 0.224 196 S C 0.573 175.182 174.600 0.016 0.000 0.996 196 S CA -0.169 58.049 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 -3.584 117.647 121.223 0.014 0.000 2.518 197 L HA 0.944 5.284 4.340 -0.001 0.000 0.257 197 L C -0.441 176.423 176.870 -0.010 0.000 0.980 197 L CA -0.849 53.989 54.840 -0.002 0.000 0.837 197 L CB 1.409 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 -0.022 0.000 2.634 198 G HA2 0.423 4.383 3.960 -0.001 0.000 0.309 198 G HA3 0.423 4.383 3.960 -0.001 0.000 0.309 198 G C 0.018 174.894 174.900 -0.041 0.000 1.299 198 G CA 0.041 45.122 45.100 -0.033 0.000 0.798 198 G HN 0.436 nan 8.290 nan 0.000 0.490 199 V N 1.377 121.260 119.914 -0.051 0.000 2.626 199 V HA -0.136 3.984 4.120 -0.001 0.000 0.252 199 V C 3.158 179.218 176.094 -0.056 0.000 1.067 199 V CA 2.683 64.951 62.300 -0.055 0.000 1.081 199 V CB -0.330 31.454 31.823 -0.065 0.000 0.686 199 V HN 0.906 nan 8.190 nan 0.000 0.468 200 S N 0.115 115.778 115.700 -0.061 0.000 2.440 200 S HA -0.231 4.239 4.470 -0.001 0.000 0.238 200 S C 1.951 176.523 174.600 -0.046 0.000 1.010 200 S CA 1.743 59.906 58.200 -0.062 0.000 0.972 200 S CB -0.641 62.520 63.200 -0.066 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 -0.001 0.000 0.208 201 L C 2.451 179.304 176.870 -0.028 0.000 1.071 201 L CA 1.728 56.551 54.840 -0.029 0.000 0.745 201 L CB -0.444 41.601 42.059 -0.025 0.000 0.892 201 L HN 0.284 nan 8.230 nan 0.000 0.431 202 V N -0.693 119.203 119.914 -0.031 0.000 2.343 202 V HA -0.274 3.846 4.120 -0.001 0.000 0.247 202 V C 2.526 178.602 176.094 -0.030 0.000 1.051 202 V CA 2.234 64.518 62.300 -0.028 0.000 1.036 202 V CB -1.245 30.559 31.823 -0.031 0.000 0.654 202 V HN 0.503 nan 8.190 nan 0.000 0.451 203 T N 1.156 115.685 114.554 -0.041 0.000 2.635 203 T HA -0.238 4.112 4.350 -0.001 0.000 0.267 203 T C 2.155 176.833 174.700 -0.037 0.000 1.040 203 T CA 2.370 64.442 62.100 -0.046 0.000 1.156 203 T CB -0.478 68.349 68.868 -0.068 0.000 0.863 203 T HN 0.757 nan 8.240 nan 0.000 0.430 204 S N 1.810 117.489 115.700 -0.036 0.000 2.399 204 S HA 0.043 4.512 4.470 -0.001 0.000 0.231 204 S C 2.377 176.966 174.600 -0.018 0.000 1.022 204 S CA 0.950 59.133 58.200 -0.028 0.000 0.983 204 S CB -0.560 62.624 63.200 -0.027 0.000 0.803 204 S HN 0.515 nan 8.310 nan 0.000 0.480 205 A N 1.321 124.131 122.820 -0.017 0.000 1.933 205 A HA 0.090 4.410 4.320 -0.001 0.000 0.218 205 A C 2.378 179.958 177.584 -0.006 0.000 1.175 205 A CA 1.570 53.601 52.037 -0.011 0.000 0.628 205 A CB -0.952 18.042 19.000 -0.011 0.000 0.814 205 A HN 0.458 nan 8.150 nan 0.000 0.444 206 V N -0.027 119.883 119.914 -0.007 0.000 2.379 206 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 206 V C 2.327 178.421 176.094 0.002 0.000 1.044 206 V CA 2.126 64.426 62.300 0.001 0.000 1.036 206 V CB -0.558 31.267 31.823 0.003 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 -0.006 0.000 2.280 207 K HA -0.167 4.153 4.320 -0.001 0.000 0.202 207 K C 1.648 178.247 176.600 -0.002 0.000 1.047 207 K CA 1.378 57.662 56.287 -0.006 0.000 0.942 207 K CB -0.125 32.366 32.500 -0.015 0.000 0.739 207 K HN 0.503 nan 8.250 nan 0.000 0.457 208 D N 0.180 120.578 120.400 -0.003 0.000 2.262 208 D HA 0.017 4.657 4.640 -0.001 0.000 0.212 208 D C 1.832 178.133 176.300 0.002 0.000 0.964 208 D CA 0.633 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 0.595 123.417 122.820 0.004 0.000 2.024 209 A HA -0.090 4.230 4.320 -0.001 0.000 0.220 209 A C 1.189 178.779 177.584 0.009 0.000 1.164 209 A CA 0.921 52.962 52.037 0.007 0.000 0.643 209 A CB -0.279 18.727 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 0.010 0.000 2.401 210 L HA 0.217 4.557 4.340 -0.001 0.000 0.263 210 L C -0.237 176.638 176.870 0.010 0.000 1.004 210 L CA -0.485 54.362 54.840 0.012 0.000 0.881 210 L CB 1.653 43.722 42.059 0.018 0.000 1.219 210 L HN 0.001 nan 8.230 nan 0.000 0.441 211 S N 3.629 119.333 115.700 0.008 0.000 3.364 211 S HA -0.006 4.463 4.470 -0.001 0.000 0.398 211 S C -0.058 174.547 174.600 0.008 0.000 1.011 211 S CA 0.187 58.391 58.200 0.006 0.000 1.756 211 S CB -0.589 62.615 63.200 0.006 0.000 1.100 211 S HN 0.218 nan 8.310 nan 0.000 0.613 212 L N 2.611 123.837 121.223 0.006 0.000 2.346 212 L HA 0.641 4.981 4.340 -0.001 0.000 0.274 212 L C 0.225 177.097 176.870 0.003 0.000 1.007 212 L CA -0.765 54.080 54.840 0.007 0.000 0.818 212 L CB 1.307 43.370 42.059 0.007 0.000 1.284 212 L HN 0.521 nan 8.230 nan 0.000 0.424 213 A N 4.256 127.079 122.820 0.005 0.000 2.526 213 A HA 0.148 4.468 4.320 -0.001 0.000 0.267 213 A C 0.361 177.941 177.584 -0.006 0.000 1.095 213 A CA -0.025 52.013 52.037 0.002 0.000 0.775 213 A CB -0.643 18.361 19.000 0.007 0.000 1.036 213 A HN 0.663 nan 8.150 nan 0.000 0.510 214 R N 2.689 123.184 120.500 -0.009 0.000 2.824 214 R HA 0.205 4.545 4.340 -0.001 0.000 0.240 214 R C 0.131 176.419 176.300 -0.020 0.000 1.548 214 R CA 0.830 56.919 56.100 -0.017 0.000 1.119 214 R CB -0.495 29.797 30.300 -0.015 0.000 1.189 214 R HN 0.838 nan 8.270 nan 0.000 0.596 215 T N -3.045 111.492 114.554 -0.028 0.000 2.821 215 T HA 0.174 4.523 4.350 -0.001 0.000 0.306 215 T C 0.462 175.128 174.700 -0.058 0.000 1.313 215 T CA -1.219 60.862 62.100 -0.032 0.000 1.012 215 T CB 1.580 70.439 68.868 -0.015 0.000 1.298 215 T HN 0.127 nan 8.240 nan 0.000 0.502 216 K N 1.008 121.364 120.400 -0.072 0.000 2.281 216 K HA 0.086 4.405 4.320 -0.001 0.000 0.203 216 K C 2.050 178.581 176.600 -0.115 0.000 1.046 216 K CA 2.056 58.267 56.287 -0.127 0.000 0.938 216 K CB -1.073 31.353 32.500 -0.124 0.000 0.737 216 K HN 0.759 nan 8.250 nan 0.000 0.458 217 G N -0.133 108.643 108.800 -0.040 0.000 2.545 217 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.217 217 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.217 217 G C 1.416 176.360 174.900 0.074 0.000 1.218 217 G CA 1.347 46.468 45.100 0.035 0.000 0.787 217 G HN 0.493 nan 8.290 nan 0.000 0.571 218 S N 1.109 116.819 115.700 0.016 0.000 2.603 218 S HA -0.045 4.424 4.470 -0.001 0.000 0.229 218 S C 2.288 176.865 174.600 -0.039 0.000 0.972 218 S CA 1.351 59.565 58.200 0.023 0.000 0.935 218 S CB -0.305 62.901 63.200 0.011 0.000 0.769 218 S HN 0.629 nan 8.310 nan 0.000 0.536 219 S N 0.939 116.535 115.700 -0.174 0.000 2.419 219 S HA -0.177 4.293 4.470 -0.001 0.000 0.235 219 S C 1.474 175.868 174.600 -0.343 0.000 1.019 219 S CA 0.823 58.839 58.200 -0.307 0.000 0.982 219 S CB -0.971 61.949 63.200 -0.467 0.000 0.789 219 S HN 0.626 nan 8.310 nan 0.000 0.490 220 Y N 1.194 121.501 120.300 0.011 0.000 2.263 220 Y HA 0.217 4.767 4.550 -0.001 0.000 0.292 220 Y C 2.376 178.313 175.900 0.061 0.000 1.130 220 Y CA 0.469 58.592 58.100 0.040 0.000 1.179 220 Y CB -0.508 37.983 38.460 0.051 0.000 0.998 220 Y HN 0.234 nan 8.280 nan 0.000 0.532 221 L N -0.542 120.780 121.223 0.166 0.000 2.005 221 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 221 L C 2.544 179.473 176.870 0.099 0.000 1.072 221 L CA 1.467 56.389 54.840 0.137 0.000 0.744 221 L CB -0.621 41.498 42.059 0.101 0.000 0.895 221 L HN 0.261 nan 8.230 nan 0.000 0.433 222 A N -0.387 122.456 122.820 0.039 0.000 1.917 222 A HA -0.293 4.027 4.320 -0.001 0.000 0.219 222 A C 1.940 179.533 177.584 0.014 0.000 1.182 222 A CA 2.171 54.217 52.037 0.014 0.000 0.633 222 A CB -0.762 18.220 19.000 -0.029 0.000 0.819 222 A HN 0.521 nan 8.150 nan 0.000 0.448 223 D N -0.121 120.278 120.400 -0.001 0.000 2.097 223 D HA -0.135 4.505 4.640 -0.001 0.000 0.195 223 D C 1.397 177.717 176.300 0.034 0.000 0.989 223 D CA 1.481 55.478 54.000 -0.006 0.000 0.827 223 D CB -0.361 40.430 40.800 -0.016 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 0.122 0.000 2.123 224 D HA -0.114 4.526 4.640 -0.001 0.000 0.196 224 D C 2.287 178.716 176.300 0.216 0.000 0.992 224 D CA 0.448 54.581 54.000 0.223 0.000 0.833 224 D CB -0.238 40.779 40.800 0.361 0.000 0.954 224 D HN 0.317 nan 8.370 nan 0.000 0.455 225 I N 0.739 121.415 120.570 0.176 0.000 2.202 225 I HA -0.214 3.955 4.170 -0.001 0.000 0.242 225 I C 2.284 178.440 176.117 0.065 0.000 1.091 225 I CA 0.508 61.899 61.300 0.152 0.000 1.368 225 I CB -0.098 37.971 38.000 0.115 0.000 1.058 225 I HN -0.018 nan 8.210 nan 0.000 0.410 226 I N 0.906 121.487 120.570 0.017 0.000 2.163 226 I HA -0.300 3.870 4.170 -0.001 0.000 0.243 226 I C 2.617 178.690 176.117 -0.073 0.000 1.085 226 I CA 2.068 63.353 61.300 -0.024 0.000 1.347 226 I CB -0.881 37.096 38.000 -0.038 0.000 1.044 226 I HN 0.224 nan 8.210 nan 0.000 0.408 227 I N 0.111 120.595 120.570 -0.142 0.000 2.226 227 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 227 I C 1.688 177.551 176.117 -0.424 0.000 1.100 227 I CA 1.282 62.397 61.300 -0.308 0.000 1.374 227 I CB -0.343 37.389 38.000 -0.448 0.000 1.057 227 I HN 0.277 nan 8.210 nan 0.000 0.413 228 H N 1.115 120.064 119.070 -0.202 0.000 2.550 228 H HA 0.163 4.719 4.556 -0.000 0.000 0.304 228 H C 1.406 176.700 175.328 -0.058 0.000 1.086 228 H CA -0.050 55.864 56.048 -0.224 0.000 1.089 228 H CB -0.043 29.352 29.762 -0.612 0.000 1.528 228 H HN 0.457 nan 8.280 nan 0.000 0.539 229 R N 0.699 121.217 120.500 0.029 0.000 2.237 229 R HA -0.029 4.310 4.340 -0.001 0.000 0.219 229 R C 0.876 177.203 176.300 0.045 0.000 1.080 229 R CA 0.894 57.021 56.100 0.046 0.000 0.995 229 R CB -0.042 30.267 30.300 0.015 0.000 0.875 229 R HN 0.063 nan 8.270 nan 0.000 0.462 230 K N 0.381 120.803 120.400 0.036 0.000 2.358 230 K HA 0.046 4.366 4.320 -0.001 0.000 0.197 230 K C -0.550 176.083 176.600 0.055 0.000 1.025 230 K CA 0.135 56.442 56.287 0.034 0.000 1.104 230 K CB 0.505 33.013 32.500 0.014 0.000 0.855 230 K HN 0.063 nan 8.250 nan 0.000 0.531 231 D N 0.623 121.077 120.400 0.091 0.000 2.462 231 D HA 0.130 4.769 4.640 -0.001 0.000 0.249 231 D C 0.492 176.869 176.300 0.129 0.000 1.117 231 D CA -0.265 53.803 54.000 0.112 0.000 0.900 231 D CB 0.387 41.277 40.800 0.150 0.000 1.039 231 D HN -0.139 nan 8.370 nan 0.000 0.516 232 N N 2.826 121.578 118.700 0.086 0.000 2.258 232 N HA -0.166 4.574 4.740 -0.001 0.000 0.187 232 N C 1.047 176.598 175.510 0.067 0.000 1.012 232 N CA 0.621 53.714 53.050 0.072 0.000 0.870 232 N CB 0.106 38.620 38.487 0.046 0.000 0.977 232 N HN 0.505 nan 8.380 nan 0.000 0.434 233 N N 0.619 119.362 118.700 0.071 0.000 2.025 233 N HA -0.193 4.546 4.740 -0.001 0.000 0.194 233 N C 1.779 177.312 175.510 0.039 0.000 1.044 233 N CA 0.906 53.984 53.050 0.048 0.000 0.851 233 N CB -0.832 37.687 38.487 0.053 0.000 1.036 233 N HN 0.392 nan 8.380 nan 0.000 0.422 234 Y N 1.944 122.227 120.300 -0.029 0.000 2.145 234 Y HA -0.101 4.449 4.550 -0.000 0.000 0.286 234 Y C 2.380 178.247 175.900 -0.054 0.000 1.145 234 Y CA 1.330 59.379 58.100 -0.085 0.000 1.148 234 Y CB -0.398 37.959 38.460 -0.172 0.000 0.981 234 Y HN -0.024 nan 8.280 nan 0.000 0.507 235 L N 0.160 121.502 121.223 0.199 0.000 2.042 235 L HA -0.292 4.048 4.340 -0.001 0.000 0.210 235 L C 2.463 179.333 176.870 0.000 0.000 1.076 235 L CA 1.798 56.717 54.840 0.133 0.000 0.749 235 L CB -0.611 41.530 42.059 0.136 0.000 0.893 235 L HN 0.196 nan 8.230 nan 0.000 0.432 236 K N -0.474 119.916 120.400 -0.017 0.000 2.057 236 K HA -0.245 4.075 4.320 -0.001 0.000 0.207 236 K C 2.224 178.775 176.600 -0.083 0.000 1.049 236 K CA 1.440 57.705 56.287 -0.037 0.000 0.931 236 K CB -0.071 32.415 32.500 -0.024 0.000 0.714 236 K HN 0.122 nan 8.250 nan 0.000 0.440 237 Q N 0.702 120.410 119.800 -0.152 0.000 2.123 237 Q HA -0.091 4.248 4.340 -0.001 0.000 0.199 237 Q C 1.889 177.753 176.000 -0.226 0.000 0.966 237 Q CA 1.416 57.102 55.803 -0.195 0.000 0.845 237 Q CB 0.064 28.645 28.738 -0.261 0.000 0.907 237 Q HN 0.009 nan 8.270 nan 0.000 0.439 238 R N -0.462 119.852 120.500 -0.310 0.000 2.119 238 R HA 0.151 4.491 4.340 -0.001 0.000 0.222 238 R C -0.164 176.088 176.300 -0.080 0.000 1.088 238 R CA 0.702 56.667 56.100 -0.225 0.000 0.984 238 R CB 0.337 30.504 30.300 -0.221 0.000 0.884 238 R HN 0.170 nan 8.270 nan 0.000 0.447 239 I N 1.457 121.993 120.570 -0.057 0.000 2.371 239 I HA 0.138 4.308 4.170 -0.001 0.000 0.282 239 I C -0.025 176.077 176.117 -0.025 0.000 1.031 239 I CA -0.302 60.987 61.300 -0.019 0.000 1.180 239 I CB 1.449 39.453 38.000 0.007 0.000 1.336 239 I HN 0.157 nan 8.210 nan 0.000 0.467 240 N N 3.028 121.714 118.700 -0.023 0.000 2.573 240 N HA -0.086 4.654 4.740 -0.001 0.000 0.187 240 N C 0.203 175.706 175.510 -0.012 0.000 1.107 240 N CA 0.888 53.925 53.050 -0.021 0.000 0.918 240 N CB 0.371 38.847 38.487 -0.018 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 -0.006 0.000 2.303 241 D HA 0.111 4.750 4.640 -0.001 0.000 0.236 241 D C 0.582 176.883 176.300 0.001 0.000 1.068 241 D CA -0.219 53.781 54.000 -0.001 0.000 0.830 241 D CB 1.366 42.168 40.800 0.002 0.000 1.109 241 D HN 0.043 nan 8.370 nan 0.000 0.496 242 E N 2.303 122.503 120.200 0.001 0.000 2.072 242 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 242 E C 1.271 177.875 176.600 0.007 0.000 0.985 242 E CA 0.664 57.066 56.400 0.003 0.000 0.801 242 E CB 0.214 29.915 29.700 0.002 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 0.006 0.000 2.166 243 N HA -0.135 4.605 4.740 -0.001 0.000 0.186 243 N C 1.433 176.949 175.510 0.009 0.000 1.019 243 N CA 0.995 54.049 53.050 0.007 0.000 0.856 243 N CB -0.079 38.411 38.487 0.006 0.000 0.993 243 N HN 0.190 nan 8.380 nan 0.000 0.426 244 K N 0.651 121.057 120.400 0.010 0.000 2.365 244 K HA 0.091 4.411 4.320 -0.001 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 1.072 121.653 120.570 0.018 0.000 2.233 245 I HA -0.257 3.912 4.170 -0.001 0.000 0.243 245 I C 2.541 178.671 176.117 0.023 0.000 1.093 245 I CA 1.279 62.594 61.300 0.024 0.000 1.380 245 I CB -0.379 37.636 38.000 0.024 0.000 1.067 245 I HN 0.195 nan 8.210 nan 0.000 0.413 246 S N 1.293 117.003 115.700 0.017 0.000 2.383 246 S HA -0.123 4.347 4.470 -0.001 0.000 0.227 246 S C 2.007 176.615 174.600 0.014 0.000 1.026 246 S CA 0.736 58.945 58.200 0.015 0.000 0.981 246 S CB -0.482 62.725 63.200 0.012 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 4.106 4.170 -0.001 0.000 0.240 247 I C 2.592 178.716 176.117 0.012 0.000 1.081 247 I CA 0.736 62.043 61.300 0.011 0.000 1.353 247 I CB -1.677 36.329 38.000 0.010 0.000 1.054 247 I HN 0.217 nan 8.210 nan 0.000 0.407 248 V N 0.781 120.705 119.914 0.017 0.000 2.490 248 V HA -0.249 3.871 4.120 -0.001 0.000 0.250 248 V C 2.525 178.630 176.094 0.019 0.000 1.061 248 V CA 2.108 64.419 62.300 0.019 0.000 1.064 248 V CB -1.165 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 0.503 115.069 114.554 0.020 0.000 2.867 249 T HA -0.175 4.175 4.350 -0.001 0.000 0.268 249 T C 1.788 176.495 174.700 0.011 0.000 1.057 249 T CA 1.645 63.756 62.100 0.018 0.000 1.136 249 T CB -0.178 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 1.535 121.740 120.200 0.009 0.000 2.107 250 E HA 0.045 4.395 4.350 -0.001 0.000 0.191 250 E C 2.377 178.979 176.600 0.003 0.000 0.982 250 E CA 0.938 57.342 56.400 0.006 0.000 0.809 250 E CB -0.336 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 1.205 124.028 122.820 0.004 0.000 1.929 251 A HA -0.029 4.291 4.320 -0.001 0.000 0.216 251 A C 2.233 179.816 177.584 -0.001 0.000 1.176 251 A CA 1.340 53.378 52.037 0.002 0.000 0.628 251 A CB -0.508 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 -0.078 119.523 119.600 0.002 0.000 2.175 252 M HA -0.140 4.340 4.480 -0.001 0.000 0.264 252 M C 1.668 177.965 176.300 -0.005 0.000 1.063 252 M CA 1.718 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 -0.348 118.350 118.700 -0.002 0.000 2.270 253 N HA -0.182 4.558 4.740 -0.001 0.000 0.181 253 N C 1.506 177.012 175.510 -0.007 0.000 1.016 253 N CA 1.395 54.442 53.050 -0.005 0.000 0.870 253 N CB -0.131 38.355 38.487 -0.002 0.000 0.979 253 N HN 0.564 nan 8.380 nan 0.000 0.431 254 E N 1.639 121.835 120.200 -0.006 0.000 2.072 254 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 254 E C 2.005 178.599 176.600 -0.010 0.000 0.985 254 E CA 1.125 57.521 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 -0.011 0.000 1.902 255 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 255 A C 2.323 179.897 177.584 -0.018 0.000 1.181 255 A CA 1.289 53.317 52.037 -0.014 0.000 0.623 255 A CB -0.692 18.300 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 -0.001 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 -0.503 41.545 42.059 -0.018 0.000 0.901 256 L HN 0.339 nan 8.230 nan 0.000 0.433 257 R N 0.279 120.768 120.500 -0.018 0.000 2.127 257 R HA -0.168 4.171 4.340 -0.001 0.000 0.238 257 R C 2.298 178.584 176.300 -0.022 0.000 1.134 257 R CA 1.288 57.377 56.100 -0.019 0.000 0.975 257 R CB -0.116 30.176 30.300 -0.014 0.000 0.865 257 R HN 0.387 nan 8.270 nan 0.000 0.447 258 K N 0.021 120.408 120.400 -0.020 0.000 2.057 258 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 258 K C 1.960 178.543 176.600 -0.029 0.000 1.050 258 K CA 0.919 57.194 56.287 -0.021 0.000 0.935 258 K CB -0.080 32.410 32.500 -0.017 0.000 0.715 258 K HN -0.018 nan 8.250 nan 0.000 0.439 259 L N 1.865 123.070 121.223 -0.030 0.000 1.994 259 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 259 L C 2.055 178.896 176.870 -0.048 0.000 1.071 259 L CA 1.791 56.609 54.840 -0.036 0.000 0.745 259 L CB -0.623 41.416 42.059 -0.034 0.000 0.892 259 L HN 0.181 nan 8.230 nan 0.000 0.431 260 E N -1.172 119.000 120.200 -0.046 0.000 2.110 260 E HA -0.305 4.045 4.350 -0.001 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 -0.059 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 1.588 121.353 119.800 -0.058 0.000 2.061 261 Q HA -0.217 4.122 4.340 -0.001 0.000 0.204 261 Q C 2.075 178.031 176.000 -0.073 0.000 0.984 261 Q CA 2.039 57.808 55.803 -0.058 0.000 0.846 261 Q CB -0.118 28.598 28.738 -0.036 0.000 0.902 261 Q HN 0.144 nan 8.270 nan 0.000 0.421 262 R N -0.464 119.997 120.500 -0.066 0.000 2.062 262 R HA -0.075 4.264 4.340 -0.001 0.000 0.229 262 R C 2.235 178.469 176.300 -0.110 0.000 1.128 262 R CA 1.471 57.528 56.100 -0.072 0.000 0.960 262 R CB -0.538 29.732 30.300 -0.049 0.000 0.855 262 R HN 0.318 nan 8.270 nan 0.000 0.432 263 V N -0.189 119.657 119.914 -0.114 0.000 2.392 263 V HA -0.200 3.920 4.120 -0.001 0.000 0.249 263 V C 2.061 178.040 176.094 -0.192 0.000 1.059 263 V CA 1.778 63.993 62.300 -0.141 0.000 1.051 263 V CB -0.688 31.064 31.823 -0.117 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 -0.237 0.000 2.056 264 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 264 L C 2.846 179.549 176.870 -0.277 0.000 1.078 264 L CA 1.957 56.541 54.840 -0.427 0.000 0.749 264 L CB -1.021 40.760 42.059 -0.464 0.000 0.901 264 L HN 0.369 nan 8.230 nan 0.000 0.433 265 N N -0.319 118.288 118.700 -0.155 0.000 2.120 265 N HA -0.142 4.598 4.740 -0.001 0.000 0.188 265 N C 1.833 177.297 175.510 -0.077 0.000 1.024 265 N CA 1.890 54.893 53.050 -0.079 0.000 0.852 265 N CB -0.398 38.056 38.487 -0.056 0.000 1.003 265 N HN 0.300 nan 8.380 nan 0.000 0.424 266 T N 2.174 116.641 114.554 -0.145 0.000 2.821 266 T HA 0.035 4.385 4.350 -0.001 0.000 0.267 266 T C 2.083 176.785 174.700 0.004 0.000 1.046 266 T CA 0.439 62.407 62.100 -0.219 0.000 1.139 266 T CB -0.161 68.479 68.868 -0.381 0.000 0.871 266 T HN 0.161 nan 8.240 nan 0.000 0.454 267 L N 1.138 122.363 121.223 0.004 0.000 2.261 267 L HA -0.086 4.254 4.340 -0.001 0.000 0.216 267 L C 1.816 178.871 176.870 0.308 0.000 1.114 267 L CA 1.147 56.076 54.840 0.148 0.000 0.777 267 L CB -0.708 41.398 42.059 0.080 0.000 0.910 267 L HN 0.396 nan 8.230 nan 0.000 0.440 268 N N -0.525 118.300 118.700 0.208 0.000 2.521 268 N HA -0.099 4.640 4.740 -0.001 0.000 0.188 268 N C 1.145 176.748 175.510 0.155 0.000 1.146 268 N CA 0.016 53.187 53.050 0.201 0.000 0.893 268 N CB 0.250 38.824 38.487 0.143 0.000 0.975 268 N HN 0.265 nan 8.380 nan 0.000 0.451 269 E N -0.114 120.188 120.200 0.171 0.000 2.460 269 E HA 0.105 4.455 4.350 -0.001 0.000 0.200 269 E C -0.484 176.051 176.600 -0.109 0.000 1.011 269 E CA 0.268 56.684 56.400 0.027 0.000 0.912 269 E CB 0.360 30.052 29.700 -0.012 0.000 0.953 269 E HN 0.203 nan 8.360 nan 0.000 0.494 270 F N 0.909 120.948 119.950 0.149 0.000 2.450 270 F HA 0.364 4.890 4.527 -0.001 0.000 0.332 270 F C 0.575 176.565 175.800 0.316 0.000 1.093 270 F CA -0.787 57.348 58.000 0.224 0.000 1.003 270 F CB 1.717 40.835 39.000 0.196 0.000 1.151 270 F HN -0.295 nan 8.300 nan 0.000 0.474 271 S N 0.068 116.003 115.700 0.391 0.000 2.550 271 S HA 0.681 5.151 4.470 -0.001 0.000 0.270 271 S C -0.002 174.644 174.600 0.077 0.000 1.145 271 S CA -0.342 57.949 58.200 0.153 0.000 0.852 271 S CB 1.585 64.822 63.200 0.062 0.000 1.119 271 S HN 1.621 nan 8.310 nan 0.000 0.465 272 G N 0.424 109.138 108.800 -0.143 0.000 2.175 272 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.244 272 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.244 272 G C -0.135 174.746 174.900 -0.031 0.000 0.982 272 G CA 0.323 45.378 45.100 -0.076 0.000 0.641 272 G HN 1.744 nan 8.290 nan 0.000 0.527 273 Y N 0.305 120.671 120.300 0.110 0.000 2.336 273 Y HA 0.567 5.117 4.550 -0.000 0.000 0.331 273 Y C 1.460 177.419 175.900 0.098 0.000 1.211 273 Y CA -0.005 58.166 58.100 0.119 0.000 1.346 273 Y CB 0.796 39.334 38.460 0.129 0.000 1.271 273 Y HN 0.246 nan 8.280 nan 0.000 0.538 274 T N -2.239 112.490 114.554 0.291 0.000 2.990 274 T HA 0.252 4.602 4.350 -0.001 0.000 0.249 274 T C -0.246 174.452 174.700 -0.003 0.000 1.039 274 T CA 0.309 62.490 62.100 0.136 0.000 1.036 274 T CB -0.373 68.597 68.868 0.169 0.000 0.994 274 T HN 0.743 nan 8.240 nan 0.000 0.489 275 H N -0.294 118.938 119.070 0.270 0.000 2.768 275 H HA 0.774 5.329 4.556 -0.001 0.000 0.371 275 H C -1.271 174.206 175.328 0.248 0.000 1.151 275 H CA -0.789 55.431 56.048 0.287 0.000 1.165 275 H CB 2.219 32.187 29.762 0.344 0.000 1.722 275 H HN 0.038 nan 8.280 nan 0.000 0.543 276 V N 2.800 122.911 119.914 0.328 0.000 2.588 276 V HA 0.402 4.522 4.120 -0.001 0.000 0.304 276 V C -0.501 175.603 176.094 0.017 0.000 1.042 276 V CA -0.679 61.703 62.300 0.137 0.000 0.877 276 V CB 1.875 33.822 31.823 0.206 0.000 0.996 276 V HN 0.725 nan 8.190 nan 0.000 0.425 277 M N 4.840 124.398 119.600 -0.070 0.000 2.393 277 M HA 0.749 5.228 4.480 -0.001 0.000 0.299 277 M C -1.990 174.190 176.300 -0.199 0.000 1.103 277 M CA -0.523 54.693 55.300 -0.140 0.000 0.910 277 M CB 2.102 34.671 32.600 -0.052 0.000 1.659 277 M HN 0.454 nan 8.290 nan 0.000 0.445 278 V N 6.303 126.069 119.914 -0.246 0.000 2.448 278 V HA 0.624 4.744 4.120 -0.001 0.000 0.295 278 V C -0.181 175.858 176.094 -0.092 0.000 1.025 278 V CA -0.530 61.689 62.300 -0.136 0.000 0.859 278 V CB 1.386 33.167 31.823 -0.071 0.000 0.988 278 V HN 0.890 nan 8.190 nan 0.000 0.431 279 I N 1.300 121.829 120.570 -0.068 0.000 3.466 279 I HA 1.090 5.259 4.170 -0.001 0.000 0.311 279 I C 0.218 176.307 176.117 -0.046 0.000 1.155 279 I CA -0.748 60.521 61.300 -0.051 0.000 0.959 279 I CB 2.216 40.187 38.000 -0.048 0.000 1.332 279 I HN 1.004 nan 8.210 nan 0.000 0.483 280 G N 0.075 108.848 108.800 -0.046 0.000 2.699 280 G HA2 0.023 3.982 3.960 -0.001 0.000 0.686 280 G HA3 0.023 3.982 3.960 -0.001 0.000 0.686 280 G C 0.412 175.275 174.900 -0.062 0.000 1.301 280 G CA -0.224 44.842 45.100 -0.056 0.000 0.816 280 G HN 1.514 nan 8.290 nan 0.000 0.595 281 G N -0.142 108.611 108.800 -0.079 0.000 2.469 281 G HA2 0.208 4.168 3.960 -0.001 0.000 0.219 281 G HA3 0.208 4.168 3.960 -0.001 0.000 0.219 281 G C 1.708 176.570 174.900 -0.064 0.000 1.150 281 G CA 1.746 46.796 45.100 -0.083 0.000 0.763 281 G HN 1.987 nan 8.290 nan 0.000 0.561 282 G N 0.140 108.905 108.800 -0.058 0.000 3.181 282 G HA2 0.378 4.338 3.960 -0.001 0.000 0.219 282 G HA3 0.378 4.338 3.960 -0.001 0.000 0.219 282 G C 1.587 176.466 174.900 -0.035 0.000 1.182 282 G CA 1.056 46.128 45.100 -0.048 0.000 0.791 282 G HN 0.567 nan 8.290 nan 0.000 0.537 283 A N 1.084 123.885 122.820 -0.032 0.000 1.892 283 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 283 A C 2.114 179.699 177.584 0.001 0.000 1.188 283 A CA 1.916 53.943 52.037 -0.017 0.000 0.631 283 A CB -0.329 18.659 19.000 -0.020 0.000 0.822 283 A HN 0.416 nan 8.150 nan 0.000 0.447 284 E N 0.396 120.591 120.200 -0.008 0.000 2.209 284 E HA -0.182 4.168 4.350 -0.001 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 -0.001 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 -0.022 0.000 0.809 285 L CB -0.332 41.709 42.059 -0.030 0.000 0.933 285 L HN 0.208 nan 8.230 nan 0.000 0.449 286 I N -5.911 114.656 120.570 -0.005 0.000 4.240 286 I HA 0.083 4.253 4.170 -0.001 0.000 0.331 286 I C 2.366 178.500 176.117 0.027 0.000 1.381 286 I CA -0.325 60.973 61.300 -0.004 0.000 1.136 286 I CB -0.194 37.796 38.000 -0.018 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 0.059 0.000 2.367 287 C HA -0.248 4.212 4.460 -0.001 0.000 0.276 287 C C 2.489 177.511 174.990 0.053 0.000 1.195 287 C CA 2.341 61.445 59.018 0.143 0.000 1.756 287 C CB -0.765 27.062 27.740 0.145 0.000 2.046 287 C HN 0.619 nan 8.230 nan 0.000 0.453 288 D N 0.605 120.999 120.400 -0.010 0.000 2.123 288 D HA -0.091 4.548 4.640 -0.001 0.000 0.196 288 D C 2.505 178.760 176.300 -0.076 0.000 0.992 288 D CA 1.827 55.783 54.000 -0.072 0.000 0.833 288 D CB -0.632 40.138 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 -0.037 0.000 1.865 289 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 289 A C 2.542 180.124 177.584 -0.003 0.000 1.191 289 A CA 2.401 54.424 52.037 -0.024 0.000 0.623 289 A CB -1.063 17.919 19.000 -0.031 0.000 0.826 289 A HN 0.236 nan 8.150 nan 0.000 0.444 290 V N -1.677 118.240 119.914 0.005 0.000 2.490 290 V HA -0.177 3.943 4.120 -0.001 0.000 0.250 290 V C 2.147 178.249 176.094 0.014 0.000 1.061 290 V CA 2.636 64.969 62.300 0.054 0.000 1.064 290 V CB -0.684 31.193 31.823 0.090 0.000 0.670 290 V HN 0.397 nan 8.190 nan 0.000 0.461 291 K N 0.992 121.273 120.400 -0.199 0.000 2.057 291 K HA -0.182 4.138 4.320 -0.001 0.000 0.206 291 K C 2.271 178.723 176.600 -0.246 0.000 1.050 291 K CA 2.265 58.235 56.287 -0.530 0.000 0.935 291 K CB -0.424 31.509 32.500 -0.945 0.000 0.715 291 K HN 0.672 nan 8.250 nan 0.000 0.439 292 K N -0.536 119.776 120.400 -0.146 0.000 2.002 292 K HA -0.214 4.106 4.320 -0.001 0.000 0.209 292 K C 2.260 178.854 176.600 -0.010 0.000 1.048 292 K CA 1.749 57.992 56.287 -0.074 0.000 0.930 292 K CB -0.316 32.159 32.500 -0.043 0.000 0.714 292 K HN 0.158 nan 8.250 nan 0.000 0.438 293 H N 0.262 119.303 119.070 -0.050 0.000 2.251 293 H HA -0.137 4.419 4.556 -0.000 0.000 0.294 293 H C 2.005 177.346 175.328 0.021 0.000 1.078 293 H CA 3.224 59.266 56.048 -0.009 0.000 1.246 293 H CB -0.615 29.148 29.762 0.002 0.000 1.358 293 H HN 0.430 nan 8.280 nan 0.000 0.488 294 T N -1.751 112.871 114.554 0.114 0.000 2.929 294 T HA -0.179 4.171 4.350 -0.001 0.000 0.271 294 T C 1.098 175.820 174.700 0.037 0.000 1.085 294 T CA 1.124 63.305 62.100 0.135 0.000 1.125 294 T CB -0.329 68.702 68.868 0.272 0.000 0.874 294 T HN 0.638 nan 8.240 nan 0.000 0.494 295 Q N 0.228 120.012 119.800 -0.026 0.000 2.457 295 Q HA -0.126 4.213 4.340 -0.001 0.000 0.283 295 Q C -0.642 175.334 176.000 -0.040 0.000 1.234 295 Q CA 0.073 55.842 55.803 -0.058 0.000 0.877 295 Q CB -1.386 27.310 28.738 -0.070 0.000 1.250 295 Q HN 0.568 nan 8.270 nan 0.000 0.481 296 I N 1.501 122.066 120.570 -0.009 0.000 2.581 296 I HA 0.082 4.252 4.170 -0.001 0.000 0.288 296 I C 1.343 177.434 176.117 -0.043 0.000 1.047 296 I CA 0.231 61.538 61.300 0.010 0.000 1.374 296 I CB 0.731 38.801 38.000 0.116 0.000 1.423 296 I HN 0.228 nan 8.210 nan 0.000 0.549 297 R N 4.253 124.720 120.500 -0.054 0.000 2.590 297 R HA 0.067 4.407 4.340 -0.001 0.000 0.274 297 R C 0.282 176.543 176.300 -0.065 0.000 1.061 297 R CA -0.487 55.574 56.100 -0.065 0.000 1.081 297 R CB 0.543 30.806 30.300 -0.062 0.000 0.984 297 R HN 0.488 nan 8.270 nan 0.000 0.448 298 D N 2.791 123.150 120.400 -0.068 0.000 2.170 298 D HA -0.211 4.429 4.640 -0.001 0.000 0.193 298 D C 0.889 177.137 176.300 -0.086 0.000 1.004 298 D CA 2.053 56.018 54.000 -0.058 0.000 0.860 298 D CB 0.021 40.790 40.800 -0.052 0.000 0.931 298 D HN 0.684 nan 8.370 nan 0.000 0.448 299 E N -0.068 120.081 120.200 -0.085 0.000 2.516 299 E HA 0.007 4.357 4.350 -0.001 0.000 0.199 299 E C 1.305 177.807 176.600 -0.163 0.000 1.069 299 E CA 0.340 56.684 56.400 -0.092 0.000 0.876 299 E CB 0.003 29.690 29.700 -0.021 0.000 0.843 299 E HN 0.239 nan 8.360 nan 0.000 0.530 300 R N -0.554 119.807 120.500 -0.233 0.000 2.535 300 R HA 0.221 4.561 4.340 -0.001 0.000 0.323 300 R C -0.568 175.445 176.300 -0.478 0.000 0.979 300 R CA -0.312 55.636 56.100 -0.253 0.000 1.120 300 R CB 0.518 30.677 30.300 -0.235 0.000 1.306 300 R HN 0.066 nan 8.270 nan 0.000 0.540 301 F N 1.137 120.669 119.950 -0.697 0.000 2.404 301 F HA 0.437 4.964 4.527 -0.001 0.000 0.354 301 F C -0.971 174.396 175.800 -0.722 0.000 1.122 301 F CA -1.195 56.508 58.000 -0.494 0.000 1.080 301 F CB 0.584 39.441 39.000 -0.237 0.000 1.131 301 F HN -0.224 nan 8.300 nan 0.000 0.471 302 F N 6.059 125.636 119.950 -0.623 0.000 2.444 302 F HA 0.576 5.103 4.527 -0.001 0.000 0.342 302 F C -0.118 175.354 175.800 -0.546 0.000 1.121 302 F CA -0.780 56.968 58.000 -0.419 0.000 0.997 302 F CB 1.639 40.501 39.000 -0.230 0.000 1.130 302 F HN 0.341 nan 8.300 nan 0.000 0.454 303 K N 1.320 121.641 120.400 -0.132 0.000 2.551 303 K HA 0.619 4.939 4.320 -0.001 0.000 0.269 303 K C -1.230 175.376 176.600 0.009 0.000 0.949 303 K CA -0.492 55.748 56.287 -0.079 0.000 0.849 303 K CB 2.513 35.009 32.500 -0.007 0.000 1.411 303 K HN 0.809 nan 8.250 nan 0.000 0.432 304 T N -0.958 113.603 114.554 0.011 0.000 2.804 304 T HA 0.398 4.748 4.350 -0.001 0.000 0.290 304 T C -0.131 174.581 174.700 0.020 0.000 1.099 304 T CA -0.739 61.373 62.100 0.021 0.000 1.011 304 T CB 1.065 69.945 68.868 0.020 0.000 1.291 304 T HN 0.586 nan 8.240 nan 0.000 0.523 305 N N -0.029 118.682 118.700 0.019 0.000 2.273 305 N HA 0.253 4.993 4.740 -0.001 0.000 0.231 305 N C 0.197 175.722 175.510 0.025 0.000 1.134 305 N CA -0.468 52.590 53.050 0.014 0.000 0.856 305 N CB 0.093 38.586 38.487 0.009 0.000 1.068 305 N HN 0.699 nan 8.380 nan 0.000 0.510 306 N N -0.374 118.351 118.700 0.042 0.000 2.390 306 N HA 0.116 4.855 4.740 -0.001 0.000 0.259 306 N C 0.104 175.677 175.510 0.105 0.000 1.395 306 N CA 0.022 53.129 53.050 0.095 0.000 0.852 306 N CB 0.369 38.905 38.487 0.083 0.000 1.371 306 N HN -0.062 nan 8.380 nan 0.000 0.491 307 S N 0.995 116.720 115.700 0.042 0.000 2.409 307 S HA -0.307 4.163 4.470 -0.001 0.000 0.237 307 S C 1.827 176.420 174.600 -0.012 0.000 1.060 307 S CA 1.776 59.983 58.200 0.010 0.000 1.052 307 S CB -0.253 62.940 63.200 -0.012 0.000 0.871 307 S HN 0.667 nan 8.310 nan 0.000 0.465 308 Q N -0.664 119.107 119.800 -0.047 0.000 2.364 308 Q HA -0.049 4.291 4.340 -0.001 0.000 0.207 308 Q C 0.921 176.773 176.000 -0.248 0.000 0.970 308 Q CA 1.271 56.970 55.803 -0.172 0.000 0.888 308 Q CB -0.383 28.194 28.738 -0.269 0.000 0.951 308 Q HN 0.680 nan 8.270 nan 0.000 0.469 309 Y N 0.729 121.017 120.300 -0.021 0.000 2.467 309 Y HA 0.117 4.667 4.550 -0.001 0.000 0.250 309 Y C 1.050 176.939 175.900 -0.019 0.000 1.155 309 Y CA -0.379 57.711 58.100 -0.017 0.000 1.249 309 Y CB 0.695 39.139 38.460 -0.026 0.000 1.146 309 Y HN 0.107 nan 8.280 nan 0.000 0.524 310 D N 0.692 121.150 120.400 0.097 0.000 2.123 310 D HA -0.222 4.417 4.640 -0.001 0.000 0.196 310 D C 2.171 178.493 176.300 0.037 0.000 0.992 310 D CA 1.143 55.172 54.000 0.048 0.000 0.833 310 D CB -0.185 40.620 40.800 0.009 0.000 0.954 310 D HN 0.335 nan 8.370 nan 0.000 0.455 311 L N 0.511 121.751 121.223 0.029 0.000 1.976 311 L HA -0.133 4.207 4.340 -0.001 0.000 0.209 311 L C 2.426 179.329 176.870 0.054 0.000 1.071 311 L CA 1.123 55.977 54.840 0.024 0.000 0.746 311 L CB -0.327 41.739 42.059 0.010 0.000 0.890 311 L HN -0.066 nan 8.230 nan 0.000 0.432 312 V N 0.454 120.425 119.914 0.096 0.000 2.720 312 V HA -0.264 3.855 4.120 -0.001 0.000 0.256 312 V C 2.167 178.345 176.094 0.140 0.000 1.082 312 V CA 2.127 64.518 62.300 0.151 0.000 1.101 312 V CB -0.483 31.469 31.823 0.215 0.000 0.693 312 V HN 0.613 nan 8.190 nan 0.000 0.479 313 N N 0.587 119.349 118.700 0.103 0.000 2.171 313 N HA -0.005 4.734 4.740 -0.001 0.000 0.184 313 N C 1.854 177.405 175.510 0.069 0.000 1.021 313 N CA 1.769 54.855 53.050 0.061 0.000 0.854 313 N CB -0.604 37.894 38.487 0.019 0.000 0.994 313 N HN 0.401 nan 8.380 nan 0.000 0.426 314 G N 0.357 109.178 108.800 0.035 0.000 2.422 314 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.218 314 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.218 314 G C 1.536 176.409 174.900 -0.044 0.000 1.146 314 G CA 0.788 45.893 45.100 0.009 0.000 0.769 314 G HN 0.313 nan 8.290 nan 0.000 0.547 315 M N -0.899 118.671 119.600 -0.050 0.000 2.117 315 M HA 0.004 4.484 4.480 -0.001 0.000 0.262 315 M C 2.351 178.371 176.300 -0.465 0.000 1.065 315 M CA 1.314 56.534 55.300 -0.133 0.000 1.114 315 M CB -0.398 32.220 32.600 0.031 0.000 1.361 315 M HN 0.345 nan 8.290 nan 0.000 0.408 316 Y N 1.433 121.397 120.300 -0.560 0.000 2.128 316 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 316 Y C 1.870 177.410 175.900 -0.601 0.000 1.154 316 Y CA 1.721 59.298 58.100 -0.871 0.000 1.149 316 Y CB -0.368 37.907 38.460 -0.308 0.000 0.976 316 Y HN 0.078 nan 8.280 nan 0.000 0.505 317 L N -0.368 120.676 121.223 -0.299 0.000 2.131 317 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 317 L C 2.410 179.116 176.870 -0.272 0.000 1.092 317 L CA 1.350 56.033 54.840 -0.261 0.000 0.759 317 L CB -0.547 41.490 42.059 -0.037 0.000 0.903 317 L HN 0.332 nan 8.230 nan 0.000 0.435 318 I N -0.265 120.146 120.570 -0.265 0.000 2.162 318 I HA -0.130 4.040 4.170 -0.001 0.000 0.238 318 I C 2.148 178.113 176.117 -0.254 0.000 1.076 318 I CA 1.561 62.728 61.300 -0.221 0.000 1.353 318 I CB -0.518 37.319 38.000 -0.272 0.000 1.063 318 I HN 0.231 nan 8.210 nan 0.000 0.408 319 G N 0.145 108.731 108.800 -0.357 0.000 3.284 319 G HA2 0.027 3.986 3.960 -0.001 0.000 0.236 319 G HA3 0.027 3.986 3.960 -0.001 0.000 0.236 319 G C 0.432 175.262 174.900 -0.117 0.000 1.158 319 G CA -0.369 44.631 45.100 -0.167 0.000 0.774 319 G HN 0.310 nan 8.290 nan 0.000 0.545 320 N N 0.000 118.428 118.700 -0.453 0.000 1.763 320 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 320 N CA 0.000 52.852 53.050 -0.330 0.000 0.885 320 N CB 0.000 38.047 38.487 -0.733 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667