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 2c69_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 55.220 55.300 -0.133 0.000 0.988 1 M CB 0.000 32.388 32.600 -0.354 0.000 1.302 2 E N 0.756 120.924 120.200 -0.053 0.000 2.396 2 E HA -0.116 4.258 4.350 0.041 0.000 0.200 2 E C 0.245 176.780 176.600 -0.109 0.000 1.023 2 E CA 1.678 58.039 56.400 -0.065 0.000 0.857 2 E CB -0.990 28.674 29.700 -0.061 0.000 0.775 2 E HN 0.810 nan 8.360 nan 0.000 0.525 3 N N -0.105 118.493 118.700 -0.170 0.000 2.398 3 N HA 0.113 4.878 4.740 0.041 0.000 0.188 3 N C -0.680 174.415 175.510 -0.692 0.000 1.122 3 N CA 0.251 53.060 53.050 -0.402 0.000 0.866 3 N CB -0.013 38.182 38.487 -0.487 0.000 0.970 3 N HN 0.036 nan 8.380 nan 0.000 0.462 4 F N 0.279 120.161 119.950 -0.113 0.000 2.563 4 F HA 0.368 4.920 4.527 0.042 0.000 0.316 4 F C -0.372 175.355 175.800 -0.121 0.000 1.076 4 F CA -1.419 56.514 58.000 -0.112 0.000 0.921 4 F CB 1.704 40.627 39.000 -0.128 0.000 1.209 4 F HN -0.153 nan 8.300 nan 0.000 0.462 5 Q N 1.535 121.382 119.800 0.078 0.000 2.348 5 Q HA 0.410 4.774 4.340 0.041 0.000 0.265 5 Q C -1.349 174.634 176.000 -0.027 0.000 0.998 5 Q CA -0.858 54.943 55.803 -0.004 0.000 0.831 5 Q CB 1.340 30.061 28.738 -0.027 0.000 1.251 5 Q HN 0.432 nan 8.270 nan 0.000 0.456 6 K N 2.833 123.164 120.400 -0.114 0.000 2.361 6 K HA 0.006 4.350 4.320 0.041 0.000 0.283 6 K C 0.400 176.942 176.600 -0.096 0.000 1.078 6 K CA -0.093 56.077 56.287 -0.195 0.000 1.041 6 K CB 0.564 32.774 32.500 -0.483 0.000 0.932 6 K HN 0.552 nan 8.250 nan 0.000 0.462 7 V N 2.264 122.148 119.914 -0.049 0.000 2.343 7 V HA -0.200 3.944 4.120 0.041 0.000 0.247 7 V C 0.909 177.014 176.094 0.019 0.000 1.051 7 V CA 1.543 63.826 62.300 -0.029 0.000 1.036 7 V CB -0.681 31.100 31.823 -0.069 0.000 0.654 7 V HN 0.967 nan 8.190 nan 0.000 0.451 8 E N -0.640 119.614 120.200 0.090 0.000 2.419 8 E HA 0.145 4.519 4.350 0.041 0.000 0.285 8 E C -1.062 175.744 176.600 0.343 0.000 1.079 8 E CA -0.730 55.772 56.400 0.170 0.000 0.864 8 E CB 0.910 30.670 29.700 0.100 0.000 1.216 8 E HN 0.113 nan 8.360 nan 0.000 0.428 9 K N 3.382 123.986 120.400 0.340 0.000 2.395 9 K HA 0.133 4.477 4.320 0.041 0.000 0.283 9 K C 0.814 177.442 176.600 0.046 0.000 1.068 9 K CA 0.201 56.548 56.287 0.100 0.000 1.039 9 K CB 0.241 32.776 32.500 0.060 0.000 0.924 9 K HN 0.488 nan 8.250 nan 0.000 0.468 10 I N 2.460 123.034 120.570 0.007 0.000 2.480 10 I HA 0.041 4.235 4.170 0.041 0.000 0.251 10 I C 1.178 177.296 176.117 0.002 0.000 1.124 10 I CA 0.993 62.319 61.300 0.044 0.000 1.444 10 I CB 0.234 38.283 38.000 0.081 0.000 1.098 10 I HN 0.883 nan 8.210 nan 0.000 0.428 11 G N 0.207 108.979 108.800 -0.046 0.000 2.317 11 G HA2 0.202 4.186 3.960 0.041 0.000 0.293 11 G HA3 0.202 4.186 3.960 0.041 0.000 0.293 11 G C -1.654 173.226 174.900 -0.034 0.000 1.287 11 G CA -0.742 44.338 45.100 -0.034 0.000 0.850 11 G HN 0.102 nan 8.290 nan 0.000 0.515 12 E N 0.349 120.556 120.200 0.011 0.000 2.149 12 E HA 0.514 4.888 4.350 0.041 0.000 0.255 12 E C 0.484 177.150 176.600 0.110 0.000 0.888 12 E CA -0.658 55.819 56.400 0.129 0.000 0.742 12 E CB 1.871 31.608 29.700 0.060 0.000 1.164 12 E HN 0.746 nan 8.360 nan 0.000 0.422 13 G N 1.691 110.542 108.800 0.086 0.000 2.621 13 G HA2 0.025 4.009 3.960 0.041 0.000 0.271 13 G HA3 0.025 4.009 3.960 0.041 0.000 0.271 13 G C 0.946 175.840 174.900 -0.011 0.000 1.236 13 G CA -0.292 44.816 45.100 0.012 0.000 0.958 13 G HN 0.348 nan 8.290 nan 0.000 0.512 14 T N -0.267 114.180 114.554 -0.178 0.000 2.592 14 T HA -0.231 4.143 4.350 0.041 0.000 0.267 14 T C 1.953 176.395 174.700 -0.431 0.000 1.060 14 T CA 2.445 64.294 62.100 -0.418 0.000 1.167 14 T CB -0.418 67.954 68.868 -0.826 0.000 0.863 14 T HN 0.489 nan 8.240 nan 0.000 0.431 15 Y N 0.754 121.020 120.300 -0.057 0.000 2.503 15 Y HA 0.458 5.033 4.550 0.043 0.000 0.278 15 Y C 1.547 177.205 175.900 -0.403 0.000 1.111 15 Y CA 0.059 58.041 58.100 -0.197 0.000 1.270 15 Y CB 0.149 38.443 38.460 -0.277 0.000 1.063 15 Y HN 0.412 nan 8.280 nan 0.000 0.548 16 G N -0.942 107.621 108.800 -0.394 0.000 2.325 16 G HA2 0.258 4.242 3.960 0.041 0.000 0.295 16 G HA3 0.258 4.242 3.960 0.041 0.000 0.295 16 G C -1.750 172.780 174.900 -0.618 0.000 1.274 16 G CA -0.668 43.849 45.100 -0.972 0.000 0.857 16 G HN -0.134 nan 8.290 nan 0.000 0.499 17 V N 0.057 119.658 119.914 -0.521 0.000 2.637 17 V HA 0.495 4.639 4.120 0.041 0.000 0.296 17 V C 0.111 176.045 176.094 -0.268 0.000 1.046 17 V CA -0.144 61.987 62.300 -0.282 0.000 1.066 17 V CB 1.064 32.691 31.823 -0.326 0.000 0.968 17 V HN 0.741 nan 8.190 nan 0.000 0.483 18 V N 8.115 127.873 119.914 -0.260 0.000 2.370 18 V HA 0.459 4.603 4.120 0.041 0.000 0.283 18 V C -0.694 175.250 176.094 -0.250 0.000 1.023 18 V CA -0.555 61.657 62.300 -0.146 0.000 0.857 18 V CB 1.046 32.844 31.823 -0.041 0.000 0.985 18 V HN 0.811 nan 8.190 nan 0.000 0.443 19 Y N 2.672 123.010 120.300 0.063 0.000 2.468 19 Y HA 0.496 5.072 4.550 0.043 0.000 0.342 19 Y C 0.351 176.278 175.900 0.046 0.000 1.021 19 Y CA -0.797 57.329 58.100 0.044 0.000 1.079 19 Y CB 2.042 40.509 38.460 0.012 0.000 1.226 19 Y HN 0.504 nan 8.280 nan 0.000 0.460 20 K N 2.224 122.752 120.400 0.212 0.000 2.234 20 K HA 0.794 5.138 4.320 0.041 0.000 0.282 20 K C -1.236 175.353 176.600 -0.019 0.000 1.039 20 K CA -0.241 56.052 56.287 0.010 0.000 0.928 20 K CB 0.614 33.026 32.500 -0.146 0.000 1.039 20 K HN 0.775 nan 8.250 nan 0.000 0.470 21 A N 4.258 127.033 122.820 -0.075 0.000 2.587 21 A HA 0.579 4.923 4.320 0.041 0.000 0.293 21 A C -1.387 176.209 177.584 0.020 0.000 1.087 21 A CA -0.987 51.035 52.037 -0.024 0.000 0.692 21 A CB 1.412 20.396 19.000 -0.026 0.000 1.291 21 A HN 0.820 nan 8.150 nan 0.000 0.407 22 R N 1.428 121.976 120.500 0.081 0.000 2.494 22 R HA 0.327 4.691 4.340 0.041 0.000 0.305 22 R C -0.466 175.922 176.300 0.148 0.000 0.959 22 R CA -0.863 55.285 56.100 0.080 0.000 0.864 22 R CB 1.492 31.794 30.300 0.003 0.000 1.159 22 R HN 0.762 nan 8.270 nan 0.000 0.446 23 N N 2.867 121.631 118.700 0.106 0.000 2.438 23 N HA -0.071 4.694 4.740 0.041 0.000 0.267 23 N C 0.444 175.841 175.510 -0.188 0.000 1.222 23 N CA 0.517 53.464 53.050 -0.173 0.000 0.930 23 N CB 0.909 39.315 38.487 -0.134 0.000 1.083 23 N HN 0.554 nan 8.380 nan 0.000 0.476 24 K N 2.872 123.108 120.400 -0.273 0.000 2.283 24 K HA -0.129 4.215 4.320 0.041 0.000 0.202 24 K C 1.471 177.982 176.600 -0.149 0.000 1.048 24 K CA 0.634 56.818 56.287 -0.172 0.000 0.948 24 K CB 0.219 32.614 32.500 -0.175 0.000 0.742 24 K HN 0.491 nan 8.250 nan 0.000 0.458 25 L N -0.203 120.911 121.223 -0.183 0.000 2.121 25 L HA -0.032 4.332 4.340 0.041 0.000 0.200 25 L C 2.087 178.897 176.870 -0.100 0.000 1.132 25 L CA 1.805 56.568 54.840 -0.128 0.000 0.782 25 L CB -0.997 40.984 42.059 -0.131 0.000 0.940 25 L HN -0.098 nan 8.230 nan 0.000 0.458 26 T N -0.827 113.665 114.554 -0.104 0.000 3.139 26 T HA 0.107 4.481 4.350 0.041 0.000 0.267 26 T C 1.300 175.978 174.700 -0.037 0.000 1.164 26 T CA 1.199 63.262 62.100 -0.062 0.000 1.075 26 T CB -0.757 68.080 68.868 -0.052 0.000 0.904 26 T HN 0.811 nan 8.240 nan 0.000 0.540 27 G N 1.492 110.268 108.800 -0.040 0.000 2.708 27 G HA2 -0.326 3.659 3.960 0.041 0.000 0.229 27 G HA3 -0.326 3.659 3.960 0.041 0.000 0.229 27 G C 0.129 175.029 174.900 -0.000 0.000 1.236 27 G CA 0.393 45.481 45.100 -0.020 0.000 0.749 27 G HN 0.833 nan 8.290 nan 0.000 0.515 28 E N 1.526 121.735 120.200 0.015 0.000 2.760 28 E HA 0.190 4.564 4.350 0.041 0.000 0.268 28 E C -0.279 176.354 176.600 0.054 0.000 0.935 28 E CA 0.479 56.905 56.400 0.043 0.000 0.960 28 E CB 0.603 30.339 29.700 0.060 0.000 0.931 28 E HN 0.461 nan 8.360 nan 0.000 0.483 29 V N 5.200 125.136 119.914 0.035 0.000 2.427 29 V HA 0.361 4.505 4.120 0.041 0.000 0.286 29 V C 0.316 176.427 176.094 0.028 0.000 1.034 29 V CA -0.261 62.022 62.300 -0.028 0.000 0.893 29 V CB 1.186 32.935 31.823 -0.123 0.000 0.982 29 V HN 0.637 nan 8.190 nan 0.000 0.452 30 V N 2.405 122.328 119.914 0.016 0.000 3.181 30 V HA 1.012 5.156 4.120 0.041 0.000 0.308 30 V C -0.293 175.900 176.094 0.164 0.000 1.214 30 V CA -1.033 61.349 62.300 0.137 0.000 1.053 30 V CB 1.965 33.861 31.823 0.121 0.000 1.069 30 V HN 1.008 nan 8.190 nan 0.000 0.441 31 A N 2.320 125.315 122.820 0.291 0.000 2.292 31 A HA 0.828 5.172 4.320 0.041 0.000 0.319 31 A C -0.704 177.000 177.584 0.199 0.000 1.206 31 A CA -0.590 51.627 52.037 0.300 0.000 0.835 31 A CB 0.776 19.973 19.000 0.328 0.000 1.164 31 A HN 1.100 nan 8.150 nan 0.000 0.505 32 L N 2.938 124.243 121.223 0.137 0.000 2.325 32 L HA 0.475 4.839 4.340 0.041 0.000 0.281 32 L C -0.680 176.297 176.870 0.177 0.000 1.004 32 L CA -0.424 54.453 54.840 0.061 0.000 0.823 32 L CB 1.499 43.518 42.059 -0.066 0.000 1.236 32 L HN 0.728 nan 8.230 nan 0.000 0.415 33 K N 5.216 125.729 120.400 0.189 0.000 2.450 33 K HA 0.341 4.685 4.320 0.041 0.000 0.257 33 K C -0.915 175.737 176.600 0.085 0.000 0.953 33 K CA -0.757 55.623 56.287 0.156 0.000 0.844 33 K CB 2.642 35.279 32.500 0.227 0.000 1.103 33 K HN 0.392 nan 8.250 nan 0.000 0.429 34 K N 3.537 123.945 120.400 0.014 0.000 2.249 34 K HA 0.259 4.603 4.320 0.041 0.000 0.280 34 K C -0.420 175.993 176.600 -0.311 0.000 1.033 34 K CA -0.518 55.629 56.287 -0.235 0.000 0.946 34 K CB 0.609 33.026 32.500 -0.140 0.000 1.005 34 K HN 0.408 nan 8.250 nan 0.000 0.469 35 I N 3.753 124.065 120.570 -0.430 0.000 2.354 35 I HA 0.260 4.454 4.170 0.041 0.000 0.292 35 I C 1.032 176.900 176.117 -0.415 0.000 0.989 35 I CA -0.255 60.762 61.300 -0.472 0.000 1.188 35 I CB 0.765 38.344 38.000 -0.703 0.000 1.342 35 I HN 0.728 nan 8.210 nan 0.000 0.457 36 R N 4.638 124.937 120.500 -0.335 0.000 2.649 36 R HA 0.943 5.308 4.340 0.041 0.000 0.270 36 R C -0.297 175.891 176.300 -0.186 0.000 1.105 36 R CA 0.325 56.288 56.100 -0.229 0.000 1.193 36 R CB 0.319 30.519 30.300 -0.167 0.000 1.120 36 R HN 0.945 nan 8.270 nan 0.000 0.561 45 P HA 0.223 nan 4.420 nan 0.000 0.271 45 P C 1.000 178.291 177.300 -0.016 0.000 1.220 45 P CA 0.350 63.454 63.100 0.006 0.000 0.768 45 P CB 0.957 32.666 31.700 0.015 0.000 0.848 46 S N 1.710 117.409 115.700 -0.001 0.000 2.380 46 S HA -0.246 4.248 4.470 0.041 0.000 0.229 46 S C 1.632 176.219 174.600 -0.022 0.000 1.043 46 S CA 2.212 60.408 58.200 -0.006 0.000 1.038 46 S CB -1.479 61.725 63.200 0.007 0.000 0.872 46 S HN 0.506 nan 8.310 nan 0.000 0.456 47 T N 2.445 116.987 114.554 -0.020 0.000 2.708 47 T HA 0.064 4.439 4.350 0.041 0.000 0.266 47 T C 2.233 176.900 174.700 -0.055 0.000 1.037 47 T CA 1.583 63.666 62.100 -0.029 0.000 1.146 47 T CB -0.928 67.928 68.868 -0.020 0.000 0.865 47 T HN 0.696 nan 8.240 nan 0.000 0.435 48 A N 1.383 124.169 122.820 -0.056 0.000 1.930 48 A HA -0.005 4.340 4.320 0.041 0.000 0.217 48 A C 2.206 179.732 177.584 -0.096 0.000 1.175 48 A CA 0.899 52.881 52.037 -0.092 0.000 0.627 48 A CB -0.570 18.433 19.000 0.005 0.000 0.815 48 A HN 0.381 nan 8.150 nan 0.000 0.443 49 I N 0.008 120.528 120.570 -0.085 0.000 2.127 49 I HA -0.240 3.954 4.170 0.041 0.000 0.241 49 I C 2.531 178.610 176.117 -0.063 0.000 1.075 49 I CA 1.678 62.925 61.300 -0.088 0.000 1.334 49 I CB -1.447 36.499 38.000 -0.090 0.000 1.040 49 I HN 0.353 nan 8.210 nan 0.000 0.405 50 R N 0.258 120.727 120.500 -0.052 0.000 2.115 50 R HA -0.192 4.172 4.340 0.041 0.000 0.230 50 R C 2.215 178.483 176.300 -0.052 0.000 1.111 50 R CA 1.151 57.227 56.100 -0.040 0.000 0.976 50 R CB -0.209 30.073 30.300 -0.029 0.000 0.870 50 R HN 0.284 nan 8.270 nan 0.000 0.445 51 E N 1.045 121.200 120.200 -0.076 0.000 2.046 51 E HA -0.092 4.282 4.350 0.041 0.000 0.190 51 E C 1.768 178.306 176.600 -0.103 0.000 0.982 51 E CA 1.037 57.381 56.400 -0.093 0.000 0.800 51 E CB -0.013 29.607 29.700 -0.133 0.000 0.756 51 E HN 0.100 nan 8.360 nan 0.000 0.449 52 I N 0.645 121.140 120.570 -0.126 0.000 2.264 52 I HA -0.209 3.985 4.170 0.041 0.000 0.248 52 I C 2.090 178.173 176.117 -0.057 0.000 1.111 52 I CA 1.226 62.465 61.300 -0.101 0.000 1.382 52 I CB -1.234 36.720 38.000 -0.078 0.000 1.060 52 I HN 0.042 nan 8.210 nan 0.000 0.418 53 S N 0.728 116.399 115.700 -0.049 0.000 2.453 53 S HA -0.033 4.461 4.470 0.041 0.000 0.231 53 S C 1.899 176.482 174.600 -0.029 0.000 1.005 53 S CA 0.473 58.654 58.200 -0.033 0.000 0.949 53 S CB -0.117 63.068 63.200 -0.024 0.000 0.774 53 S HN 0.221 nan 8.310 nan 0.000 0.510 54 L N 1.629 122.831 121.223 -0.034 0.000 2.141 54 L HA 0.088 4.452 4.340 0.041 0.000 0.209 54 L C 1.856 178.712 176.870 -0.024 0.000 1.094 54 L CA 1.375 56.196 54.840 -0.032 0.000 0.763 54 L CB -1.028 41.011 42.059 -0.034 0.000 0.908 54 L HN 0.335 nan 8.230 nan 0.000 0.437 55 L N -0.945 120.272 121.223 -0.010 0.000 2.201 55 L HA -0.196 4.168 4.340 0.041 0.000 0.212 55 L C 2.224 179.111 176.870 0.028 0.000 1.105 55 L CA 0.824 55.679 54.840 0.025 0.000 0.775 55 L CB -0.622 41.465 42.059 0.047 0.000 0.913 55 L HN 0.264 nan 8.230 nan 0.000 0.440 56 K N 0.232 120.633 120.400 0.001 0.000 2.360 56 K HA -0.132 4.213 4.320 0.041 0.000 0.201 56 K C 1.339 177.944 176.600 0.009 0.000 1.046 56 K CA 0.884 57.170 56.287 -0.002 0.000 0.945 56 K CB -0.078 32.411 32.500 -0.019 0.000 0.750 56 K HN 0.439 nan 8.250 nan 0.000 0.464 57 E N 0.661 120.864 120.200 0.005 0.000 2.472 57 E HA -0.014 4.360 4.350 0.041 0.000 0.196 57 E C 0.295 176.917 176.600 0.037 0.000 1.033 57 E CA 0.048 56.451 56.400 0.005 0.000 0.886 57 E CB 0.127 29.813 29.700 -0.024 0.000 0.944 57 E HN 0.107 nan 8.360 nan 0.000 0.492 58 L N 2.732 123.994 121.223 0.064 0.000 2.387 58 L HA 0.194 4.558 4.340 0.041 0.000 0.267 58 L C -1.028 175.984 176.870 0.237 0.000 1.197 58 L CA 0.079 55.031 54.840 0.187 0.000 1.070 58 L CB -0.645 41.478 42.059 0.107 0.000 1.349 58 L HN -0.160 nan 8.230 nan 0.000 0.422 59 N N 2.261 121.057 118.700 0.160 0.000 2.372 59 N HA 0.559 5.324 4.740 0.041 0.000 0.291 59 N C -1.337 173.955 175.510 -0.364 0.000 1.024 59 N CA -0.717 52.304 53.050 -0.050 0.000 0.873 59 N CB 1.094 39.558 38.487 -0.038 0.000 1.206 59 N HN 0.495 nan 8.380 nan 0.000 0.486 60 H N 0.955 119.757 119.070 -0.446 0.000 3.079 60 H HA 0.263 4.843 4.556 0.040 0.000 0.356 60 H C -2.276 172.866 175.328 -0.310 0.000 1.221 60 H CA -1.502 54.191 56.048 -0.592 0.000 1.185 60 H CB 1.819 31.066 29.762 -0.859 0.000 1.882 60 H HN 0.308 nan 8.280 nan 0.000 0.543 61 P HA -0.050 nan 4.420 nan 0.000 0.221 61 P C -0.185 177.028 177.300 -0.145 0.000 1.145 61 P CA 1.270 64.151 63.100 -0.365 0.000 0.795 61 P CB 0.226 31.672 31.700 -0.425 0.000 0.775 62 N N -1.232 117.512 118.700 0.074 0.000 2.214 62 N HA 0.113 4.878 4.740 0.041 0.000 0.214 62 N C -0.411 175.120 175.510 0.035 0.000 1.132 62 N CA -0.094 53.000 53.050 0.073 0.000 0.856 62 N CB 0.336 38.872 38.487 0.082 0.000 1.020 62 N HN 0.013 nan 8.380 nan 0.000 0.509 63 I N 1.472 122.062 120.570 0.033 0.000 2.389 63 I HA 0.236 4.430 4.170 0.041 0.000 0.288 63 I C 0.163 176.296 176.117 0.028 0.000 0.999 63 I CA -1.082 60.220 61.300 0.004 0.000 1.129 63 I CB 1.426 39.399 38.000 -0.046 0.000 1.288 63 I HN -0.234 nan 8.210 nan 0.000 0.444 64 V N 6.595 126.533 119.914 0.040 0.000 2.509 64 V HA -0.047 4.097 4.120 0.041 0.000 0.297 64 V C 0.996 177.198 176.094 0.179 0.000 1.014 64 V CA -0.136 62.196 62.300 0.053 0.000 1.127 64 V CB 0.038 31.836 31.823 -0.041 0.000 0.925 64 V HN 0.672 nan 8.190 nan 0.000 0.480 65 K N 4.834 125.333 120.400 0.166 0.000 2.416 65 K HA 0.161 4.505 4.320 0.041 0.000 0.283 65 K C -0.370 176.385 176.600 0.260 0.000 1.037 65 K CA -0.684 55.702 56.287 0.165 0.000 0.995 65 K CB 0.514 33.064 32.500 0.083 0.000 0.938 65 K HN 0.537 nan 8.250 nan 0.000 0.475 66 L N 7.054 128.382 121.223 0.176 0.000 2.363 66 L HA 0.100 4.465 4.340 0.041 0.000 0.286 66 L C 0.557 177.367 176.870 -0.099 0.000 1.106 66 L CA 0.362 55.144 54.840 -0.097 0.000 0.859 66 L CB 0.315 42.295 42.059 -0.132 0.000 1.223 66 L HN 0.830 nan 8.230 nan 0.000 0.446 67 L N 2.993 124.150 121.223 -0.110 0.000 2.109 67 L HA 0.154 4.518 4.340 0.041 0.000 0.207 67 L C 0.211 177.050 176.870 -0.051 0.000 1.086 67 L CA 0.723 55.541 54.840 -0.036 0.000 0.760 67 L CB -0.142 41.928 42.059 0.019 0.000 0.910 67 L HN 0.636 nan 8.230 nan 0.000 0.437 68 D N -1.953 118.381 120.400 -0.111 0.000 2.706 68 D HA 0.274 4.938 4.640 0.041 0.000 0.227 68 D C -1.442 174.806 176.300 -0.085 0.000 1.233 68 D CA -0.200 53.766 54.000 -0.057 0.000 0.768 68 D CB 3.196 44.010 40.800 0.024 0.000 1.490 68 D HN -0.397 nan 8.370 nan 0.000 0.458 69 V N 2.820 122.713 119.914 -0.035 0.000 2.435 69 V HA 0.545 4.690 4.120 0.041 0.000 0.290 69 V C 0.134 176.265 176.094 0.062 0.000 1.030 69 V CA -0.483 61.813 62.300 -0.007 0.000 0.881 69 V CB 1.596 33.411 31.823 -0.013 0.000 0.983 69 V HN 0.376 nan 8.190 nan 0.000 0.445 70 I N 4.457 125.098 120.570 0.119 0.000 2.439 70 I HA 0.345 4.540 4.170 0.041 0.000 0.283 70 I C -0.919 175.356 176.117 0.262 0.000 1.023 70 I CA -0.544 60.863 61.300 0.178 0.000 1.100 70 I CB 1.319 39.436 38.000 0.194 0.000 1.238 70 I HN 0.605 nan 8.210 nan 0.000 0.445 71 H N 5.574 124.697 119.070 0.087 0.000 2.690 71 H HA 0.514 5.094 4.556 0.041 0.000 0.280 71 H C -0.758 174.615 175.328 0.075 0.000 1.138 71 H CA -0.445 55.648 56.048 0.074 0.000 1.241 71 H CB 0.533 30.320 29.762 0.041 0.000 1.394 71 H HN 0.631 nan 8.280 nan 0.000 0.489 72 T N 0.673 115.231 114.554 0.006 0.000 2.900 72 T HA 0.344 4.718 4.350 0.041 0.000 0.303 72 T C 0.128 174.804 174.700 -0.040 0.000 1.142 72 T CA -1.038 61.034 62.100 -0.047 0.000 1.007 72 T CB 1.807 70.694 68.868 0.031 0.000 1.156 72 T HN 0.310 nan 8.240 nan 0.000 0.490 73 E N 1.044 121.207 120.200 -0.062 0.000 2.660 73 E HA -0.237 4.137 4.350 0.041 0.000 0.260 73 E C 0.395 176.968 176.600 -0.045 0.000 1.122 73 E CA 1.045 57.427 56.400 -0.030 0.000 0.755 73 E CB -1.748 27.967 29.700 0.025 0.000 1.345 73 E HN 0.803 nan 8.360 nan 0.000 0.421 74 N N -0.638 117.970 118.700 -0.153 0.000 2.727 74 N HA -0.228 4.536 4.740 0.041 0.000 0.249 74 N C -0.933 174.587 175.510 0.018 0.000 1.048 74 N CA 1.684 54.656 53.050 -0.130 0.000 0.714 74 N CB -0.276 38.184 38.487 -0.044 0.000 0.959 74 N HN 0.352 nan 8.380 nan 0.000 0.544 75 K N -0.098 120.329 120.400 0.046 0.000 2.444 75 K HA 0.558 4.902 4.320 0.041 0.000 0.252 75 K C -0.798 175.882 176.600 0.134 0.000 0.993 75 K CA -0.865 55.453 56.287 0.052 0.000 0.847 75 K CB 1.823 34.323 32.500 0.001 0.000 1.340 75 K HN 0.031 nan 8.250 nan 0.000 0.446 76 L N 1.916 123.023 121.223 -0.194 0.000 2.404 76 L HA 0.439 4.804 4.340 0.041 0.000 0.272 76 L C -1.856 174.732 176.870 -0.470 0.000 0.980 76 L CA -0.354 54.398 54.840 -0.147 0.000 0.836 76 L CB 0.922 42.872 42.059 -0.182 0.000 1.238 76 L HN 0.484 nan 8.230 nan 0.000 0.408 77 Y N 4.690 124.990 120.300 0.001 0.000 2.485 77 Y HA 0.716 5.290 4.550 0.040 0.000 0.345 77 Y C -0.629 175.236 175.900 -0.059 0.000 0.998 77 Y CA -0.809 57.271 58.100 -0.034 0.000 1.059 77 Y CB 2.023 40.459 38.460 -0.039 0.000 1.234 77 Y HN 0.330 nan 8.280 nan 0.000 0.461 78 L N 3.503 124.766 121.223 0.065 0.000 2.356 78 L HA 0.690 5.054 4.340 0.041 0.000 0.277 78 L C -1.170 175.596 176.870 -0.173 0.000 0.996 78 L CA -1.131 53.646 54.840 -0.106 0.000 0.822 78 L CB 1.723 43.711 42.059 -0.119 0.000 1.256 78 L HN 0.295 nan 8.230 nan 0.000 0.413 79 V N 2.917 122.649 119.914 -0.304 0.000 2.398 79 V HA 0.492 4.637 4.120 0.041 0.000 0.286 79 V C -0.569 175.336 176.094 -0.314 0.000 1.026 79 V CA -0.336 61.836 62.300 -0.214 0.000 0.868 79 V CB 1.427 33.177 31.823 -0.122 0.000 0.982 79 V HN 0.384 nan 8.190 nan 0.000 0.443 80 F N 1.291 121.266 119.950 0.042 0.000 2.546 80 F HA 0.418 4.972 4.527 0.045 0.000 0.320 80 F C 0.552 176.401 175.800 0.082 0.000 1.076 80 F CA -0.958 57.079 58.000 0.061 0.000 0.928 80 F CB 1.558 40.594 39.000 0.060 0.000 1.189 80 F HN 0.546 nan 8.300 nan 0.000 0.465 81 E N 2.324 122.699 120.200 0.292 0.000 2.653 81 E HA -0.129 4.246 4.350 0.041 0.000 0.264 81 E C -1.192 175.542 176.600 0.223 0.000 0.949 81 E CA 0.170 56.695 56.400 0.209 0.000 0.953 81 E CB 0.417 30.207 29.700 0.150 0.000 0.925 81 E HN 0.492 nan 8.360 nan 0.000 0.475 82 F N 4.919 124.897 119.950 0.048 0.000 2.394 82 F HA 0.396 4.948 4.527 0.043 0.000 0.340 82 F C -1.008 174.764 175.800 -0.046 0.000 1.105 82 F CA -0.659 57.331 58.000 -0.017 0.000 1.124 82 F CB 0.557 39.516 39.000 -0.068 0.000 1.145 82 F HN 0.344 nan 8.300 nan 0.000 0.505 83 L N 5.481 126.171 121.223 -0.887 0.000 2.370 83 L HA 0.329 4.694 4.340 0.041 0.000 0.266 83 L C 0.034 176.263 176.870 -1.069 0.000 1.002 83 L CA -0.451 53.980 54.840 -0.682 0.000 0.818 83 L CB 1.994 43.854 42.059 -0.332 0.000 1.325 83 L HN 0.638 nan 8.230 nan 0.000 0.418 84 H N -0.591 118.165 119.070 -0.523 0.000 2.544 84 H HA 0.232 4.811 4.556 0.039 0.000 0.269 84 H C -0.140 175.084 175.328 -0.174 0.000 0.970 84 H CA 0.346 56.216 56.048 -0.296 0.000 1.219 84 H CB 0.540 30.284 29.762 -0.030 0.000 1.421 84 H HN 0.494 nan 8.280 nan 0.000 0.555 85 Q N 0.835 120.584 119.800 -0.086 0.000 2.377 85 Q HA 0.233 4.597 4.340 0.041 0.000 0.279 85 Q C -1.697 174.247 176.000 -0.094 0.000 1.049 85 Q CA -1.034 54.742 55.803 -0.045 0.000 0.825 85 Q CB 1.919 30.661 28.738 0.006 0.000 1.401 85 Q HN 0.270 nan 8.270 nan 0.000 0.404 86 D N 1.284 121.655 120.400 -0.049 0.000 2.385 86 D HA 0.185 4.850 4.640 0.041 0.000 0.254 86 D C 0.488 176.802 176.300 0.023 0.000 1.053 86 D CA -0.734 53.232 54.000 -0.056 0.000 0.992 86 D CB 0.863 41.626 40.800 -0.061 0.000 1.145 86 D HN 0.493 nan 8.370 nan 0.000 0.523 87 L N 0.021 121.251 121.223 0.012 0.000 2.201 87 L HA -0.031 4.333 4.340 0.041 0.000 0.212 87 L C 1.997 178.958 176.870 0.151 0.000 1.105 87 L CA 1.471 56.388 54.840 0.128 0.000 0.775 87 L CB -0.497 41.599 42.059 0.061 0.000 0.913 87 L HN 0.493 nan 8.230 nan 0.000 0.440 88 K N 0.167 120.610 120.400 0.071 0.000 2.002 88 K HA -0.227 4.117 4.320 0.041 0.000 0.209 88 K C 2.092 178.745 176.600 0.089 0.000 1.048 88 K CA 1.894 58.222 56.287 0.069 0.000 0.930 88 K CB -0.028 32.488 32.500 0.026 0.000 0.714 88 K HN 0.354 nan 8.250 nan 0.000 0.438 89 K N -0.380 120.074 120.400 0.091 0.000 2.057 89 K HA -0.133 4.212 4.320 0.041 0.000 0.206 89 K C 2.053 178.736 176.600 0.139 0.000 1.050 89 K CA 1.369 57.714 56.287 0.095 0.000 0.935 89 K CB -0.320 32.230 32.500 0.084 0.000 0.715 89 K HN 0.082 nan 8.250 nan 0.000 0.439 90 F N 1.613 121.585 119.950 0.037 0.000 2.171 90 F HA -0.139 4.422 4.527 0.057 0.000 0.300 90 F C 1.955 177.799 175.800 0.072 0.000 1.090 90 F CA 1.422 59.458 58.000 0.060 0.000 1.293 90 F CB -0.057 38.991 39.000 0.080 0.000 1.013 90 F HN -0.054 nan 8.300 nan 0.000 0.486 91 M N -0.336 119.282 119.600 0.031 0.000 2.132 91 M HA -0.188 4.316 4.480 0.041 0.000 0.263 91 M C 1.772 178.030 176.300 -0.069 0.000 1.065 91 M CA 1.633 56.903 55.300 -0.050 0.000 1.122 91 M CB -0.592 32.046 32.600 0.063 0.000 1.365 91 M HN 0.006 nan 8.290 nan 0.000 0.411 92 D N 0.877 121.270 120.400 -0.012 0.000 2.092 92 D HA -0.124 4.540 4.640 0.041 0.000 0.193 92 D C 1.956 178.233 176.300 -0.039 0.000 0.994 92 D CA 1.774 55.769 54.000 -0.007 0.000 0.828 92 D CB -0.302 40.512 40.800 0.023 0.000 0.963 92 D HN 0.320 nan 8.370 nan 0.000 0.450 93 A N 0.043 122.831 122.820 -0.053 0.000 2.024 93 A HA -0.128 4.217 4.320 0.041 0.000 0.220 93 A C 2.144 179.648 177.584 -0.132 0.000 1.164 93 A CA 1.543 53.539 52.037 -0.068 0.000 0.643 93 A CB -0.247 18.733 19.000 -0.033 0.000 0.806 93 A HN 0.141 nan 8.150 nan 0.000 0.451 94 S N -1.098 114.463 115.700 -0.231 0.000 2.582 94 S HA 0.442 4.936 4.470 0.041 0.000 0.234 94 S C 1.671 176.189 174.600 -0.137 0.000 0.961 94 S CA 0.305 58.356 58.200 -0.248 0.000 0.953 94 S CB 0.122 63.048 63.200 -0.456 0.000 0.800 94 S HN 0.719 nan 8.310 nan 0.000 0.471 95 A N 1.238 124.004 122.820 -0.090 0.000 1.930 95 A HA -0.014 4.330 4.320 0.041 0.000 0.217 95 A C 1.866 179.421 177.584 -0.049 0.000 1.175 95 A CA 1.150 53.153 52.037 -0.058 0.000 0.627 95 A CB -0.450 18.528 19.000 -0.036 0.000 0.815 95 A HN 0.435 nan 8.150 nan 0.000 0.443 96 L N -0.498 120.698 121.223 -0.045 0.000 2.083 96 L HA -0.103 4.262 4.340 0.041 0.000 0.209 96 L C 2.644 179.492 176.870 -0.038 0.000 1.083 96 L CA 2.468 57.287 54.840 -0.036 0.000 0.752 96 L CB -0.498 41.544 42.059 -0.029 0.000 0.899 96 L HN 0.598 nan 8.230 nan 0.000 0.433 97 T N -3.155 111.371 114.554 -0.045 0.000 3.004 97 T HA 0.472 4.846 4.350 0.041 0.000 0.266 97 T C 0.726 175.399 174.700 -0.044 0.000 0.986 97 T CA 0.377 62.453 62.100 -0.041 0.000 0.902 97 T CB -0.020 68.825 68.868 -0.038 0.000 1.118 97 T HN 0.490 nan 8.240 nan 0.000 0.522 98 G N 1.590 110.356 108.800 -0.057 0.000 2.716 98 G HA2 -0.099 3.885 3.960 0.041 0.000 0.686 98 G HA3 -0.099 3.885 3.960 0.041 0.000 0.686 98 G C -0.570 174.296 174.900 -0.057 0.000 1.337 98 G CA -0.535 44.533 45.100 -0.054 0.000 0.829 98 G HN 0.641 nan 8.290 nan 0.000 0.599 99 I N 2.733 123.275 120.570 -0.046 0.000 2.683 99 I HA 0.182 4.377 4.170 0.041 0.000 0.286 99 I C -1.376 174.753 176.117 0.020 0.000 1.175 99 I CA -1.148 60.148 61.300 -0.007 0.000 1.429 99 I CB 0.642 38.691 38.000 0.083 0.000 1.371 99 I HN 0.299 nan 8.210 nan 0.000 0.569 100 P HA -0.038 nan 4.420 nan 0.000 0.268 100 P C 0.487 177.799 177.300 0.021 0.000 1.205 100 P CA -0.316 62.791 63.100 0.012 0.000 0.771 100 P CB 0.644 32.347 31.700 0.004 0.000 0.858 101 L N 6.493 127.734 121.223 0.030 0.000 2.042 101 L HA -0.065 4.300 4.340 0.041 0.000 0.210 101 L C -0.966 175.918 176.870 0.023 0.000 1.076 101 L CA 2.355 57.233 54.840 0.063 0.000 0.749 101 L CB -1.998 40.108 42.059 0.077 0.000 0.893 101 L HN 0.367 nan 8.230 nan 0.000 0.432 102 P HA -0.185 nan 4.420 nan 0.000 0.217 102 P C 1.787 179.040 177.300 -0.079 0.000 1.148 102 P CA 1.220 64.282 63.100 -0.064 0.000 0.828 102 P CB -0.035 31.630 31.700 -0.058 0.000 0.783 103 L N -1.336 119.831 121.223 -0.095 0.000 2.162 103 L HA 0.035 4.399 4.340 0.041 0.000 0.205 103 L C 2.132 178.843 176.870 -0.266 0.000 1.086 103 L CA 1.300 55.997 54.840 -0.238 0.000 0.778 103 L CB -0.980 40.937 42.059 -0.237 0.000 0.928 103 L HN -0.151 nan 8.230 nan 0.000 0.446 104 I N -0.217 120.331 120.570 -0.037 0.000 2.163 104 I HA -0.372 3.823 4.170 0.041 0.000 0.243 104 I C 2.547 178.773 176.117 0.182 0.000 1.085 104 I CA 1.740 63.121 61.300 0.135 0.000 1.347 104 I CB -0.365 37.780 38.000 0.241 0.000 1.044 104 I HN 0.294 nan 8.210 nan 0.000 0.408 105 K N 0.489 120.967 120.400 0.129 0.000 2.032 105 K HA -0.244 4.101 4.320 0.041 0.000 0.209 105 K C 2.366 179.110 176.600 0.239 0.000 1.048 105 K CA 1.982 58.340 56.287 0.120 0.000 0.927 105 K CB -0.180 32.198 32.500 -0.204 0.000 0.712 105 K HN 0.176 nan 8.250 nan 0.000 0.441 106 S N -0.577 115.189 115.700 0.110 0.000 2.359 106 S HA -0.169 4.325 4.470 0.041 0.000 0.224 106 S C 1.953 176.752 174.600 0.333 0.000 1.035 106 S CA 1.066 59.370 58.200 0.174 0.000 1.018 106 S CB -0.401 62.830 63.200 0.051 0.000 0.876 106 S HN 0.394 nan 8.310 nan 0.000 0.448 107 Y N 1.186 121.567 120.300 0.134 0.000 2.114 107 Y HA -0.003 4.566 4.550 0.033 0.000 0.284 107 Y C 2.404 178.362 175.900 0.096 0.000 1.143 107 Y CA 0.639 58.796 58.100 0.095 0.000 1.135 107 Y CB -1.484 37.030 38.460 0.090 0.000 0.980 107 Y HN 0.296 nan 8.280 nan 0.000 0.499 108 L N -0.441 120.964 121.223 0.303 0.000 2.013 108 L HA -0.273 4.091 4.340 0.041 0.000 0.212 108 L C 2.315 179.288 176.870 0.172 0.000 1.073 108 L CA 1.709 56.671 54.840 0.203 0.000 0.753 108 L CB -1.305 40.820 42.059 0.109 0.000 0.890 108 L HN 0.155 nan 8.230 nan 0.000 0.432 109 F N 0.043 119.992 119.950 -0.002 0.000 2.126 109 F HA -0.269 4.281 4.527 0.038 0.000 0.299 109 F C 2.478 178.138 175.800 -0.233 0.000 1.096 109 F CA 2.126 59.861 58.000 -0.442 0.000 1.255 109 F CB -0.366 38.410 39.000 -0.372 0.000 0.997 109 F HN 0.274 nan 8.300 nan 0.000 0.479 110 Q N -0.095 119.663 119.800 -0.070 0.000 2.049 110 Q HA -0.118 4.247 4.340 0.041 0.000 0.198 110 Q C 2.400 178.318 176.000 -0.136 0.000 0.971 110 Q CA 1.617 57.338 55.803 -0.137 0.000 0.833 110 Q CB -0.273 28.480 28.738 0.024 0.000 0.896 110 Q HN 0.443 nan 8.270 nan 0.000 0.434 111 L N 0.558 121.740 121.223 -0.069 0.000 2.042 111 L HA -0.235 4.129 4.340 0.041 0.000 0.210 111 L C 2.346 179.154 176.870 -0.104 0.000 1.076 111 L CA 1.066 55.868 54.840 -0.065 0.000 0.749 111 L CB -0.551 41.498 42.059 -0.017 0.000 0.893 111 L HN 0.272 nan 8.230 nan 0.000 0.432 112 L N -0.750 120.395 121.223 -0.130 0.000 2.079 112 L HA -0.257 4.107 4.340 0.041 0.000 0.210 112 L C 2.712 179.439 176.870 -0.237 0.000 1.081 112 L CA 1.280 56.027 54.840 -0.155 0.000 0.752 112 L CB -0.511 41.453 42.059 -0.159 0.000 0.896 112 L HN 0.370 nan 8.230 nan 0.000 0.433 113 Q N -0.330 119.270 119.800 -0.334 0.000 2.084 113 Q HA -0.168 4.196 4.340 0.041 0.000 0.202 113 Q C 2.311 178.098 176.000 -0.356 0.000 0.978 113 Q CA 1.582 57.198 55.803 -0.313 0.000 0.844 113 Q CB -0.403 28.160 28.738 -0.292 0.000 0.898 113 Q HN 0.611 nan 8.270 nan 0.000 0.426 114 G N 0.414 109.016 108.800 -0.330 0.000 2.422 114 G HA2 -0.182 3.802 3.960 0.041 0.000 0.218 114 G HA3 -0.182 3.802 3.960 0.041 0.000 0.218 114 G C 1.359 176.020 174.900 -0.399 0.000 1.140 114 G CA 0.347 45.177 45.100 -0.449 0.000 0.775 114 G HN 0.154 nan 8.290 nan 0.000 0.545 115 L N 0.453 121.499 121.223 -0.294 0.000 2.044 115 L HA -0.001 4.364 4.340 0.041 0.000 0.205 115 L C 3.406 179.993 176.870 -0.472 0.000 1.075 115 L CA 0.987 55.575 54.840 -0.420 0.000 0.747 115 L CB -0.498 41.379 42.059 -0.303 0.000 0.903 115 L HN 0.307 nan 8.230 nan 0.000 0.435 116 A N -0.133 122.533 122.820 -0.257 0.000 1.978 116 A HA -0.284 4.060 4.320 0.041 0.000 0.220 116 A C 2.132 179.636 177.584 -0.134 0.000 1.170 116 A CA 1.633 53.591 52.037 -0.132 0.000 0.636 116 A CB -0.763 18.174 19.000 -0.104 0.000 0.810 116 A HN 0.410 nan 8.150 nan 0.000 0.448 117 F N 0.356 120.086 119.950 -0.366 0.000 2.060 117 F HA -0.201 4.350 4.527 0.040 0.000 0.295 117 F C 2.509 178.196 175.800 -0.188 0.000 1.120 117 F CA 1.760 59.567 58.000 -0.322 0.000 1.205 117 F CB -0.784 37.883 39.000 -0.555 0.000 0.986 117 F HN 0.292 nan 8.300 nan 0.000 0.470 118 C N 0.047 119.166 119.300 -0.302 0.000 2.446 118 C HA -0.163 4.322 4.460 0.041 0.000 0.277 118 C C 2.658 177.648 174.990 0.001 0.000 1.275 118 C CA 1.341 60.205 59.018 -0.257 0.000 1.727 118 C CB -1.859 25.582 27.740 -0.499 0.000 2.010 118 C HN 0.551 nan 8.230 nan 0.000 0.486 119 H N 1.003 120.057 119.070 -0.026 0.000 2.421 119 H HA -0.131 4.449 4.556 0.040 0.000 0.298 119 H C 2.441 177.722 175.328 -0.077 0.000 1.087 119 H CA 1.475 57.529 56.048 0.011 0.000 1.330 119 H CB -0.004 29.784 29.762 0.043 0.000 1.388 119 H HN 0.616 nan 8.280 nan 0.000 0.526 120 S N 0.028 115.676 115.700 -0.086 0.000 2.453 120 S HA -0.135 4.359 4.470 0.041 0.000 0.231 120 S C 1.227 175.640 174.600 -0.312 0.000 1.005 120 S CA 0.921 58.989 58.200 -0.221 0.000 0.949 120 S CB -0.259 62.738 63.200 -0.337 0.000 0.774 120 S HN 0.557 nan 8.310 nan 0.000 0.510 121 H N 0.997 119.947 119.070 -0.201 0.000 2.517 121 H HA 0.430 5.010 4.556 0.040 0.000 0.282 121 H C 0.265 175.554 175.328 -0.065 0.000 1.023 121 H CA -0.377 55.566 56.048 -0.174 0.000 1.169 121 H CB 0.278 29.864 29.762 -0.294 0.000 1.454 121 H HN 0.064 nan 8.280 nan 0.000 0.556 122 R N -0.632 119.915 120.500 0.078 0.000 3.854 122 R HA -0.113 4.251 4.340 0.041 0.000 0.352 122 R C -1.154 175.228 176.300 0.136 0.000 1.156 122 R CA 0.340 56.493 56.100 0.088 0.000 0.917 122 R CB -2.544 27.791 30.300 0.058 0.000 1.471 122 R HN 0.106 nan 8.270 nan 0.000 0.521 123 V N 2.767 122.809 119.914 0.213 0.000 2.417 123 V HA 0.522 4.666 4.120 0.041 0.000 0.291 123 V C 0.897 177.286 176.094 0.492 0.000 1.024 123 V CA -0.740 61.730 62.300 0.282 0.000 0.861 123 V CB 1.973 33.953 31.823 0.262 0.000 0.985 123 V HN 0.149 nan 8.190 nan 0.000 0.436 124 L N 2.061 123.479 121.223 0.324 0.000 2.334 124 L HA 0.638 5.002 4.340 0.041 0.000 0.270 124 L C 1.179 177.953 176.870 -0.160 0.000 1.018 124 L CA -0.821 54.174 54.840 0.259 0.000 0.811 124 L CB 1.043 43.196 42.059 0.158 0.000 1.271 124 L HN 0.549 nan 8.230 nan 0.000 0.443 125 H N 1.018 119.726 119.070 -0.603 0.000 2.287 125 H HA 0.086 4.668 4.556 0.043 0.000 0.309 125 H C 1.254 176.392 175.328 -0.316 0.000 1.059 125 H CA 1.511 57.064 56.048 -0.825 0.000 1.357 125 H CB 0.584 29.780 29.762 -0.944 0.000 1.409 125 H HN 0.747 nan 8.280 nan 0.000 0.515 126 R N -0.323 120.203 120.500 0.043 0.000 3.405 126 R HA -0.171 4.194 4.340 0.041 0.000 0.458 126 R C -0.650 175.681 176.300 0.051 0.000 0.589 126 R CA 1.410 57.505 56.100 -0.008 0.000 1.480 126 R CB -1.475 28.774 30.300 -0.085 0.000 2.107 126 R HN 0.441 nan 8.270 nan 0.000 0.379 127 D N 0.659 121.212 120.400 0.255 0.000 2.952 127 D HA 0.290 4.954 4.640 0.041 0.000 0.373 127 D C -0.195 176.065 176.300 -0.068 0.000 1.360 127 D CA -0.202 53.881 54.000 0.139 0.000 0.788 127 D CB 0.204 41.082 40.800 0.131 0.000 1.192 127 D HN 0.161 nan 8.370 nan 0.000 0.462 128 L N 1.720 122.768 121.223 -0.292 0.000 2.485 128 L HA 0.204 4.569 4.340 0.041 0.000 0.275 128 L C 0.545 177.209 176.870 -0.344 0.000 1.207 128 L CA 0.628 55.179 54.840 -0.481 0.000 0.855 128 L CB 0.397 42.269 42.059 -0.312 0.000 1.114 128 L HN 0.222 nan 8.230 nan 0.000 0.485 129 K N 1.872 122.005 120.400 -0.445 0.000 2.639 129 K HA 0.290 4.635 4.320 0.041 0.000 0.279 129 K C -2.851 173.477 176.600 -0.454 0.000 0.976 129 K CA -1.435 54.445 56.287 -0.678 0.000 0.861 129 K CB 1.159 33.370 32.500 -0.482 0.000 1.436 129 K HN -0.033 nan 8.250 nan 0.000 0.400 130 P HA -0.281 nan 4.420 nan 0.000 0.217 130 P C 1.278 178.495 177.300 -0.139 0.000 1.151 130 P CA 1.488 64.471 63.100 -0.194 0.000 0.849 130 P CB 0.167 31.819 31.700 -0.080 0.000 0.787 131 Q N -1.151 118.563 119.800 -0.144 0.000 2.364 131 Q HA -0.135 4.230 4.340 0.041 0.000 0.207 131 Q C 1.352 177.284 176.000 -0.114 0.000 0.970 131 Q CA 1.013 56.753 55.803 -0.105 0.000 0.888 131 Q CB -0.310 28.370 28.738 -0.096 0.000 0.951 131 Q HN 0.137 nan 8.270 nan 0.000 0.469 132 N N -0.432 118.184 118.700 -0.141 0.000 2.353 132 N HA 0.136 4.901 4.740 0.041 0.000 0.185 132 N C -0.634 174.800 175.510 -0.127 0.000 1.098 132 N CA 0.259 53.235 53.050 -0.123 0.000 0.872 132 N CB 0.466 38.858 38.487 -0.159 0.000 0.970 132 N HN 0.170 nan 8.380 nan 0.000 0.467 133 L N 1.510 122.647 121.223 -0.144 0.000 2.287 133 L HA 0.491 4.856 4.340 0.041 0.000 0.287 133 L C -0.592 176.179 176.870 -0.165 0.000 1.022 133 L CA -0.479 54.272 54.840 -0.148 0.000 0.814 133 L CB 1.569 43.538 42.059 -0.149 0.000 1.217 133 L HN -0.247 nan 8.230 nan 0.000 0.420 134 L N 5.108 126.218 121.223 -0.188 0.000 2.362 134 L HA 0.676 5.041 4.340 0.041 0.000 0.271 134 L C -0.373 176.347 176.870 -0.250 0.000 1.002 134 L CA -0.750 53.967 54.840 -0.205 0.000 0.818 134 L CB 2.384 44.322 42.059 -0.202 0.000 1.298 134 L HN 0.560 nan 8.230 nan 0.000 0.420 135 I N -0.396 120.021 120.570 -0.256 0.000 2.740 135 I HA 0.684 4.878 4.170 0.041 0.000 0.303 135 I C -0.915 175.088 176.117 -0.190 0.000 1.044 135 I CA -0.566 60.556 61.300 -0.297 0.000 1.064 135 I CB 2.129 39.868 38.000 -0.435 0.000 1.249 135 I HN 0.657 nan 8.210 nan 0.000 0.433 136 N N 1.071 119.682 118.700 -0.149 0.000 2.890 136 N HA 0.394 5.159 4.740 0.041 0.000 0.317 136 N C 0.440 175.901 175.510 -0.081 0.000 1.355 136 N CA -0.175 52.825 53.050 -0.082 0.000 0.803 136 N CB 0.606 39.069 38.487 -0.039 0.000 1.465 136 N HN 0.713 nan 8.380 nan 0.000 0.591 137 T N -3.537 110.978 114.554 -0.066 0.000 3.148 137 T HA 0.095 4.470 4.350 0.041 0.000 0.253 137 T C 0.262 174.947 174.700 -0.026 0.000 1.134 137 T CA 0.431 62.496 62.100 -0.057 0.000 1.051 137 T CB -0.259 68.567 68.868 -0.071 0.000 0.959 137 T HN 0.509 nan 8.240 nan 0.000 0.525 138 E N 1.121 121.310 120.200 -0.018 0.000 2.479 138 E HA 0.262 4.637 4.350 0.041 0.000 0.193 138 E C 1.649 178.259 176.600 0.017 0.000 1.049 138 E CA 0.465 56.864 56.400 -0.002 0.000 0.870 138 E CB -0.050 29.648 29.700 -0.005 0.000 0.944 138 E HN 0.684 nan 8.360 nan 0.000 0.492 139 G N 1.107 109.928 108.800 0.034 0.000 2.175 139 G HA2 -0.280 3.704 3.960 0.041 0.000 0.244 139 G HA3 -0.280 3.704 3.960 0.041 0.000 0.244 139 G C 0.543 175.540 174.900 0.161 0.000 0.982 139 G CA 0.114 45.273 45.100 0.099 0.000 0.641 139 G HN 0.559 nan 8.290 nan 0.000 0.527 140 A N -0.296 122.553 122.820 0.049 0.000 2.304 140 A HA 0.836 5.180 4.320 0.041 0.000 0.271 140 A C 0.067 177.557 177.584 -0.157 0.000 1.091 140 A CA 0.232 52.262 52.037 -0.012 0.000 0.812 140 A CB 0.899 19.874 19.000 -0.041 0.000 1.056 140 A HN 1.357 nan 8.150 nan 0.000 0.489 141 I N 0.044 120.492 120.570 -0.204 0.000 2.722 141 I HA 0.505 4.700 4.170 0.041 0.000 0.295 141 I C -1.132 174.868 176.117 -0.194 0.000 1.161 141 I CA -0.584 60.505 61.300 -0.350 0.000 1.032 141 I CB 1.904 39.493 38.000 -0.685 0.000 1.244 141 I HN 0.738 nan 8.210 nan 0.000 0.421 142 K N 6.753 127.048 120.400 -0.176 0.000 2.469 142 K HA 0.552 4.896 4.320 0.041 0.000 0.254 142 K C -1.659 174.898 176.600 -0.071 0.000 0.939 142 K CA -0.800 55.428 56.287 -0.098 0.000 0.812 142 K CB 2.762 35.212 32.500 -0.083 0.000 1.301 142 K HN 0.411 nan 8.250 nan 0.000 0.433 143 L N 2.191 123.416 121.223 0.004 0.000 2.265 143 L HA 0.404 4.768 4.340 0.041 0.000 0.288 143 L C 0.089 177.030 176.870 0.118 0.000 1.058 143 L CA -0.299 54.597 54.840 0.094 0.000 0.809 143 L CB 1.366 43.599 42.059 0.289 0.000 1.179 143 L HN 0.693 nan 8.230 nan 0.000 0.429 144 A N 1.851 124.700 122.820 0.048 0.000 2.293 144 A HA 0.496 4.840 4.320 0.041 0.000 0.302 144 A C 0.226 177.881 177.584 0.119 0.000 1.119 144 A CA -0.399 51.612 52.037 -0.043 0.000 0.823 144 A CB 0.329 19.220 19.000 -0.181 0.000 1.097 144 A HN 0.870 nan 8.150 nan 0.000 0.491 145 D N -1.198 119.160 120.400 -0.070 0.000 2.945 145 D HA -0.171 4.493 4.640 0.041 0.000 0.225 145 D C -0.449 175.769 176.300 -0.136 0.000 1.158 145 D CA 1.137 55.137 54.000 -0.001 0.000 0.805 145 D CB -1.867 38.972 40.800 0.066 0.000 1.098 145 D HN 0.450 nan 8.370 nan 0.000 0.426 146 F N 0.718 120.610 119.950 -0.097 0.000 2.578 146 F HA 0.344 4.895 4.527 0.040 0.000 0.381 146 F C 1.923 177.644 175.800 -0.132 0.000 1.069 146 F CA 2.067 59.973 58.000 -0.158 0.000 1.231 146 F CB 0.665 39.705 39.000 0.066 0.000 1.086 146 F HN 0.212 nan 8.300 nan 0.000 0.564 147 G N 4.173 112.868 108.800 -0.175 0.000 2.225 147 G HA2 -0.315 3.670 3.960 0.041 0.000 0.254 147 G HA3 -0.315 3.670 3.960 0.041 0.000 0.254 147 G C 1.051 175.852 174.900 -0.166 0.000 0.988 147 G CA 0.358 45.428 45.100 -0.051 0.000 0.625 147 G HN 0.642 nan 8.290 nan 0.000 0.527 148 L N 0.333 121.446 121.223 -0.183 0.000 2.275 148 L HA 0.152 4.516 4.340 0.041 0.000 0.215 148 L C 3.201 179.963 176.870 -0.180 0.000 1.119 148 L CA 1.432 56.127 54.840 -0.242 0.000 0.790 148 L CB -0.579 41.496 42.059 0.026 0.000 0.919 148 L HN 0.435 nan 8.230 nan 0.000 0.443 149 A N 0.194 122.980 122.820 -0.056 0.000 1.898 149 A HA -0.203 4.142 4.320 0.041 0.000 0.216 149 A C 2.471 180.053 177.584 -0.002 0.000 1.181 149 A CA 1.297 53.371 52.037 0.062 0.000 0.620 149 A CB -0.456 18.561 19.000 0.029 0.000 0.819 149 A HN 0.287 nan 8.150 nan 0.000 0.442 150 R N -0.455 120.005 120.500 -0.067 0.000 2.096 150 R HA -0.089 4.275 4.340 0.041 0.000 0.235 150 R C 2.344 178.547 176.300 -0.161 0.000 1.127 150 R CA 1.268 57.332 56.100 -0.059 0.000 0.968 150 R CB -0.356 29.921 30.300 -0.039 0.000 0.861 150 R HN 0.470 nan 8.270 nan 0.000 0.440 151 A N 0.291 122.889 122.820 -0.370 0.000 1.845 151 A HA -0.148 4.196 4.320 0.041 0.000 0.215 151 A C 1.452 178.724 177.584 -0.520 0.000 1.195 151 A CA 1.439 53.087 52.037 -0.647 0.000 0.616 151 A CB -0.400 17.834 19.000 -1.276 0.000 0.832 151 A HN 0.388 nan 8.150 nan 0.000 0.443 152 F N -1.351 118.535 119.950 -0.107 0.000 2.682 152 F HA 0.484 5.035 4.527 0.039 0.000 0.308 152 F C 1.325 177.182 175.800 0.096 0.000 1.093 152 F CA -0.051 57.908 58.000 -0.070 0.000 1.244 152 F CB -0.348 38.476 39.000 -0.294 0.000 1.052 152 F HN 0.550 nan 8.300 nan 0.000 0.573 153 G N 0.452 109.397 108.800 0.242 0.000 2.685 153 G HA2 0.041 4.026 3.960 0.041 0.000 0.387 153 G HA3 0.041 4.026 3.960 0.041 0.000 0.387 153 G C -1.424 173.636 174.900 0.266 0.000 1.324 153 G CA -0.710 44.522 45.100 0.219 0.000 0.878 153 G HN 0.142 nan 8.290 nan 0.000 0.527 154 V N 2.495 122.501 119.914 0.154 0.000 2.445 154 V HA 0.562 4.706 4.120 0.041 0.000 0.283 154 V C -1.426 174.691 176.094 0.038 0.000 1.014 154 V CA -0.588 61.758 62.300 0.076 0.000 0.852 154 V CB 1.270 33.116 31.823 0.039 0.000 1.021 154 V HN 0.946 nan 8.190 nan 0.000 0.435 155 P HA 0.419 nan 4.420 nan 0.000 0.276 155 P C 0.938 178.230 177.300 -0.014 0.000 1.261 155 P CA -0.326 62.778 63.100 0.007 0.000 0.800 155 P CB 1.738 33.439 31.700 0.002 0.000 1.066 156 V N -0.335 119.577 119.914 -0.003 0.000 2.323 156 V HA -0.067 4.078 4.120 0.041 0.000 0.244 156 V C 1.222 177.303 176.094 -0.022 0.000 1.041 156 V CA 1.514 63.809 62.300 -0.009 0.000 1.025 156 V CB -0.732 31.093 31.823 0.002 0.000 0.656 156 V HN 0.536 nan 8.190 nan 0.000 0.451 157 R N 0.580 121.071 120.500 -0.016 0.000 2.732 157 R HA 0.496 4.861 4.340 0.041 0.000 0.278 157 R C 0.227 176.493 176.300 -0.057 0.000 0.976 157 R CA -0.087 55.995 56.100 -0.029 0.000 0.963 157 R CB 0.720 31.027 30.300 0.012 0.000 1.150 157 R HN 0.431 nan 8.270 nan 0.000 0.478 158 T N -1.781 112.716 114.554 -0.094 0.000 2.715 158 T HA 0.041 4.415 4.350 0.041 0.000 0.320 158 T C 1.571 176.192 174.700 -0.131 0.000 1.046 158 T CA -0.048 62.002 62.100 -0.083 0.000 0.983 158 T CB 0.031 68.847 68.868 -0.087 0.000 1.183 158 T HN 0.678 nan 8.240 nan 0.000 0.522 159 Y N -0.595 119.580 120.300 -0.209 0.000 2.352 159 Y HA 0.066 4.640 4.550 0.040 0.000 0.292 159 Y C 2.100 177.739 175.900 -0.435 0.000 1.136 159 Y CA 0.738 58.692 58.100 -0.243 0.000 1.227 159 Y CB -1.324 37.042 38.460 -0.157 0.000 0.991 159 Y HN 0.638 nan 8.280 nan 0.000 0.545 160 T N -2.502 111.399 114.554 -1.088 0.000 3.278 160 T HA 0.142 4.516 4.350 0.041 0.000 0.251 160 T C 0.154 174.500 174.700 -0.590 0.000 1.039 160 T CA 0.261 61.824 62.100 -0.895 0.000 0.935 160 T CB -0.893 67.508 68.868 -0.779 0.000 1.034 160 T HN 0.722 nan 8.240 nan 0.000 0.575 161 H N -0.792 118.169 119.070 -0.182 0.000 3.612 161 H HA -0.182 4.398 4.556 0.039 0.000 0.212 161 H C 0.374 175.639 175.328 -0.106 0.000 1.041 161 H CA 1.264 57.246 56.048 -0.109 0.000 1.205 161 H CB -1.642 28.069 29.762 -0.085 0.000 1.159 161 H HN 0.689 nan 8.280 nan 0.000 0.323 162 E N 2.438 122.585 120.200 -0.088 0.000 2.585 162 E HA 0.205 4.579 4.350 0.041 0.000 0.252 162 E C 0.084 176.640 176.600 -0.075 0.000 0.981 162 E CA 0.042 56.391 56.400 -0.085 0.000 0.943 162 E CB 0.562 30.186 29.700 -0.128 0.000 0.923 162 E HN 0.131 nan 8.360 nan 0.000 0.486 163 V N 5.523 125.402 119.914 -0.058 0.000 2.599 163 V HA -0.053 4.091 4.120 0.041 0.000 0.300 163 V C 0.331 176.370 176.094 -0.092 0.000 1.034 163 V CA -0.184 62.082 62.300 -0.058 0.000 1.115 163 V CB 1.042 32.840 31.823 -0.043 0.000 0.934 163 V HN 0.444 nan 8.190 nan 0.000 0.485 164 V N 5.538 125.401 119.914 -0.084 0.000 2.508 164 V HA 0.172 4.317 4.120 0.041 0.000 0.281 164 V C 0.911 176.940 176.094 -0.108 0.000 1.041 164 V CA -0.233 62.008 62.300 -0.099 0.000 1.016 164 V CB 1.147 32.921 31.823 -0.083 0.000 0.984 164 V HN 1.086 nan 8.190 nan 0.000 0.478 165 T N 3.526 117.978 114.554 -0.170 0.000 2.918 165 T HA 0.399 4.773 4.350 0.041 0.000 0.302 165 T C 0.648 175.297 174.700 -0.086 0.000 1.045 165 T CA -0.414 61.528 62.100 -0.263 0.000 1.114 165 T CB 0.696 69.218 68.868 -0.578 0.000 0.965 165 T HN 0.416 nan 8.240 nan 0.000 0.540 166 L N 0.217 121.443 121.223 0.004 0.000 2.693 166 L HA 0.256 4.620 4.340 0.041 0.000 0.235 166 L C 1.561 178.569 176.870 0.231 0.000 1.127 166 L CA -0.537 54.375 54.840 0.120 0.000 0.914 166 L CB -0.200 41.924 42.059 0.108 0.000 1.193 166 L HN 0.670 nan 8.230 nan 0.000 0.502 167 W N 0.126 121.360 121.300 -0.111 0.000 2.364 167 W HA -0.158 4.494 4.660 -0.014 0.000 0.281 167 W C 1.413 177.681 176.519 -0.420 0.000 1.219 167 W CA 0.572 57.708 57.345 -0.347 0.000 1.220 167 W CB -0.911 28.144 29.460 -0.675 0.000 1.127 167 W HN 0.230 nan 8.180 nan 0.000 0.556 168 Y N -1.118 119.406 120.300 0.373 0.000 2.584 168 Y HA 0.296 4.859 4.550 0.022 0.000 0.254 168 Y C 1.069 177.184 175.900 0.358 0.000 1.177 168 Y CA -0.833 57.474 58.100 0.346 0.000 1.216 168 Y CB -0.370 38.215 38.460 0.208 0.000 1.172 168 Y HN -0.328 nan 8.280 nan 0.000 0.529 169 R N 1.916 122.620 120.500 0.339 0.000 2.298 169 R HA 0.587 4.952 4.340 0.041 0.000 0.310 169 R C 0.213 176.484 176.300 -0.049 0.000 1.068 169 R CA -0.310 55.880 56.100 0.151 0.000 0.957 169 R CB 0.484 30.822 30.300 0.063 0.000 1.003 169 R HN 0.247 nan 8.270 nan 0.000 0.454 170 A N 6.360 129.011 122.820 -0.282 0.000 2.520 170 A HA 0.142 4.487 4.320 0.041 0.000 0.235 170 A C -1.552 175.678 177.584 -0.589 0.000 1.065 170 A CA -1.092 50.398 52.037 -0.910 0.000 0.764 170 A CB 0.095 18.812 19.000 -0.472 0.000 1.002 170 A HN 0.744 nan 8.150 nan 0.000 0.502 171 P HA -0.164 nan 4.420 nan 0.000 0.221 171 P C 1.001 178.409 177.300 0.181 0.000 1.150 171 P CA 1.339 64.353 63.100 -0.143 0.000 0.800 171 P CB 0.075 31.816 31.700 0.068 0.000 0.787 172 E N 0.523 120.871 120.200 0.247 0.000 2.268 172 E HA -0.121 4.253 4.350 0.041 0.000 0.195 172 E C 1.989 178.734 176.600 0.241 0.000 0.995 172 E CA 0.835 57.487 56.400 0.421 0.000 0.836 172 E CB -1.043 28.948 29.700 0.485 0.000 0.763 172 E HN 0.318 nan 8.360 nan 0.000 0.491 173 I N 0.824 121.471 120.570 0.129 0.000 2.235 173 I HA -0.183 4.011 4.170 0.041 0.000 0.241 173 I C 2.607 178.779 176.117 0.090 0.000 1.085 173 I CA 0.521 61.895 61.300 0.123 0.000 1.378 173 I CB -0.245 37.729 38.000 -0.044 0.000 1.076 173 I HN -0.007 nan 8.210 nan 0.000 0.415 174 L N 0.507 121.751 121.223 0.036 0.000 2.129 174 L HA -0.222 4.142 4.340 0.041 0.000 0.212 174 L C 1.960 178.872 176.870 0.069 0.000 1.087 174 L CA 1.348 56.201 54.840 0.021 0.000 0.757 174 L CB -0.506 41.532 42.059 -0.035 0.000 0.896 174 L HN 0.296 nan 8.230 nan 0.000 0.434 175 L N -0.284 121.014 121.223 0.126 0.000 2.645 175 L HA 0.208 4.572 4.340 0.041 0.000 0.234 175 L C 1.342 178.282 176.870 0.116 0.000 1.165 175 L CA 0.330 55.259 54.840 0.150 0.000 0.944 175 L CB -0.419 41.742 42.059 0.171 0.000 1.149 175 L HN 0.400 nan 8.230 nan 0.000 0.446 176 G N -0.273 108.591 108.800 0.106 0.000 2.147 176 G HA2 -0.335 3.650 3.960 0.041 0.000 0.244 176 G HA3 -0.335 3.650 3.960 0.041 0.000 0.244 176 G C 0.353 175.297 174.900 0.072 0.000 1.005 176 G CA 0.124 45.273 45.100 0.082 0.000 0.713 176 G HN 0.434 nan 8.290 nan 0.000 0.515 177 C N 1.673 121.044 119.300 0.118 0.000 2.648 177 C HA 0.504 4.988 4.460 0.041 0.000 0.415 177 C C 2.082 177.065 174.990 -0.012 0.000 1.366 177 C CA 0.189 59.265 59.018 0.097 0.000 1.756 177 C CB 0.060 27.911 27.740 0.185 0.000 2.549 177 C HN 0.536 nan 8.230 nan 0.000 0.597 178 K N 4.087 124.369 120.400 -0.195 0.000 2.296 178 K HA -0.061 4.284 4.320 0.041 0.000 0.200 178 K C -0.396 175.657 176.600 -0.911 0.000 1.048 178 K CA 1.292 57.245 56.287 -0.556 0.000 0.966 178 K CB -0.080 31.988 32.500 -0.720 0.000 0.754 178 K HN 0.802 nan 8.250 nan 0.000 0.466 179 Y N 1.379 121.495 120.300 -0.307 0.000 2.842 179 Y HA 0.256 4.831 4.550 0.041 0.000 0.334 179 Y C -0.417 175.382 175.900 -0.168 0.000 1.019 179 Y CA -1.656 56.276 58.100 -0.280 0.000 1.258 179 Y CB -0.015 38.377 38.460 -0.113 0.000 1.106 179 Y HN -0.074 nan 8.280 nan 0.000 0.545 180 Y N 0.027 120.412 120.300 0.142 0.000 2.379 180 Y HA 0.407 4.983 4.550 0.043 0.000 0.337 180 Y C 1.059 177.013 175.900 0.090 0.000 1.238 180 Y CA -0.589 57.572 58.100 0.102 0.000 1.405 180 Y CB 0.682 39.182 38.460 0.066 0.000 1.310 180 Y HN 0.430 nan 8.280 nan 0.000 0.569 181 S N -1.222 114.613 115.700 0.224 0.000 2.786 181 S HA 0.222 4.716 4.470 0.041 0.000 0.307 181 S C 0.997 175.624 174.600 0.045 0.000 1.121 181 S CA -0.216 58.049 58.200 0.108 0.000 0.975 181 S CB 0.909 64.152 63.200 0.072 0.000 1.220 181 S HN 0.776 nan 8.310 nan 0.000 0.550 182 T N -2.288 112.204 114.554 -0.103 0.000 3.025 182 T HA 0.014 4.388 4.350 0.041 0.000 0.270 182 T C 1.734 176.347 174.700 -0.145 0.000 1.126 182 T CA 0.924 62.808 62.100 -0.359 0.000 1.105 182 T CB -0.894 67.376 68.868 -0.996 0.000 0.884 182 T HN 0.865 nan 8.240 nan 0.000 0.522 183 A N 1.735 124.553 122.820 -0.003 0.000 2.067 183 A HA 0.146 4.491 4.320 0.041 0.000 0.219 183 A C 2.625 180.307 177.584 0.163 0.000 1.158 183 A CA 1.282 53.375 52.037 0.093 0.000 0.661 183 A CB -0.957 18.096 19.000 0.089 0.000 0.801 183 A HN 0.795 nan 8.150 nan 0.000 0.452 184 V N -1.906 118.086 119.914 0.130 0.000 2.490 184 V HA -0.216 3.928 4.120 0.041 0.000 0.250 184 V C 1.618 177.841 176.094 0.215 0.000 1.061 184 V CA 2.461 64.844 62.300 0.138 0.000 1.064 184 V CB -0.722 31.119 31.823 0.031 0.000 0.670 184 V HN 0.409 nan 8.190 nan 0.000 0.461 185 D N 0.456 120.987 120.400 0.219 0.000 2.162 185 D HA 0.006 4.670 4.640 0.041 0.000 0.203 185 D C 2.328 178.782 176.300 0.256 0.000 0.967 185 D CA 1.333 55.478 54.000 0.241 0.000 0.840 185 D CB -0.102 40.900 40.800 0.336 0.000 0.972 185 D HN 0.406 nan 8.370 nan 0.000 0.482 186 I N 0.874 121.615 120.570 0.284 0.000 2.118 186 I HA -0.274 3.920 4.170 0.041 0.000 0.241 186 I C 2.444 178.709 176.117 0.247 0.000 1.070 186 I CA 1.116 62.562 61.300 0.243 0.000 1.327 186 I CB -0.941 37.196 38.000 0.229 0.000 1.034 186 I HN 0.292 nan 8.210 nan 0.000 0.405 187 W N 2.318 123.689 121.300 0.118 0.000 2.333 187 W HA -0.249 4.436 4.660 0.041 0.000 0.316 187 W C 2.715 179.335 176.519 0.169 0.000 1.215 187 W CA 2.147 59.567 57.345 0.124 0.000 1.278 187 W CB -0.588 28.933 29.460 0.101 0.000 1.154 187 W HN 0.121 nan 8.180 nan 0.000 0.486 188 S N 1.347 117.339 115.700 0.486 0.000 2.365 188 S HA -0.264 4.230 4.470 0.041 0.000 0.225 188 S C 1.706 176.435 174.600 0.216 0.000 1.039 188 S CA 1.793 60.222 58.200 0.382 0.000 1.033 188 S CB -0.999 62.361 63.200 0.265 0.000 0.887 188 S HN 0.267 nan 8.310 nan 0.000 0.447 189 L N 2.145 123.461 121.223 0.154 0.000 2.093 189 L HA 0.115 4.479 4.340 0.041 0.000 0.208 189 L C 2.294 179.251 176.870 0.145 0.000 1.085 189 L CA 1.857 56.768 54.840 0.118 0.000 0.755 189 L CB -1.540 40.582 42.059 0.104 0.000 0.904 189 L HN 0.297 nan 8.230 nan 0.000 0.435 190 G N -0.973 107.883 108.800 0.093 0.000 2.476 190 G HA2 -0.317 3.667 3.960 0.041 0.000 0.218 190 G HA3 -0.317 3.667 3.960 0.041 0.000 0.218 190 G C 1.613 176.504 174.900 -0.015 0.000 1.164 190 G CA 1.195 46.325 45.100 0.050 0.000 0.768 190 G HN 0.535 nan 8.290 nan 0.000 0.560 191 C N 0.220 119.481 119.300 -0.065 0.000 2.440 191 C HA 0.095 4.579 4.460 0.041 0.000 0.278 191 C C 2.843 177.919 174.990 0.143 0.000 1.295 191 C CA 0.382 59.382 59.018 -0.029 0.000 1.738 191 C CB -0.973 26.843 27.740 0.127 0.000 1.987 191 C HN 0.474 nan 8.230 nan 0.000 0.492 192 I N 0.113 120.832 120.570 0.249 0.000 2.252 192 I HA -0.177 4.018 4.170 0.041 0.000 0.245 192 I C 2.432 178.683 176.117 0.225 0.000 1.102 192 I CA 1.403 62.837 61.300 0.223 0.000 1.385 192 I CB -0.521 37.536 38.000 0.095 0.000 1.064 192 I HN 0.252 nan 8.210 nan 0.000 0.414 193 F N 2.303 122.274 119.950 0.035 0.000 2.069 193 F HA -0.241 4.310 4.527 0.039 0.000 0.298 193 F C 2.506 178.288 175.800 -0.029 0.000 1.113 193 F CA 1.347 59.360 58.000 0.021 0.000 1.214 193 F CB -0.944 38.058 39.000 0.003 0.000 0.978 193 F HN 0.028 nan 8.300 nan 0.000 0.474 194 A N -0.006 122.636 122.820 -0.296 0.000 1.917 194 A HA -0.311 4.033 4.320 0.041 0.000 0.219 194 A C 2.299 179.737 177.584 -0.242 0.000 1.182 194 A CA 2.087 53.872 52.037 -0.420 0.000 0.633 194 A CB -1.217 17.516 19.000 -0.444 0.000 0.819 194 A HN 0.624 nan 8.150 nan 0.000 0.448 195 E N -0.857 119.282 120.200 -0.103 0.000 2.110 195 E HA -0.167 4.207 4.350 0.041 0.000 0.193 195 E C 2.064 178.672 176.600 0.013 0.000 0.988 195 E CA 1.255 57.638 56.400 -0.029 0.000 0.804 195 E CB -0.181 29.576 29.700 0.096 0.000 0.745 195 E HN 0.683 nan 8.360 nan 0.000 0.458 196 M N -0.151 119.493 119.600 0.074 0.000 2.175 196 M HA -0.137 4.367 4.480 0.041 0.000 0.264 196 M C 2.271 178.600 176.300 0.049 0.000 1.063 196 M CA 0.855 56.222 55.300 0.111 0.000 1.119 196 M CB 0.069 32.804 32.600 0.226 0.000 1.377 196 M HN 0.090 nan 8.290 nan 0.000 0.415 197 V N 0.309 120.213 119.914 -0.016 0.000 2.307 197 V HA -0.213 3.932 4.120 0.041 0.000 0.245 197 V C 2.534 178.574 176.094 -0.090 0.000 1.045 197 V CA 2.371 64.630 62.300 -0.069 0.000 1.024 197 V CB -0.872 30.828 31.823 -0.205 0.000 0.651 197 V HN 0.615 nan 8.190 nan 0.000 0.449 198 T N -2.770 111.708 114.554 -0.126 0.000 3.057 198 T HA 0.031 4.405 4.350 0.041 0.000 0.254 198 T C 1.003 175.648 174.700 -0.093 0.000 1.094 198 T CA 0.262 62.285 62.100 -0.127 0.000 1.088 198 T CB -0.101 68.660 68.868 -0.178 0.000 0.934 198 T HN 0.535 nan 8.240 nan 0.000 0.497 199 R N 0.047 120.507 120.500 -0.066 0.000 3.656 199 R HA -0.117 4.247 4.340 0.041 0.000 0.297 199 R C -0.066 176.203 176.300 -0.052 0.000 1.166 199 R CA 0.531 56.605 56.100 -0.044 0.000 0.799 199 R CB -2.223 28.051 30.300 -0.043 0.000 1.285 199 R HN 0.504 nan 8.270 nan 0.000 0.477 200 R N 0.091 120.544 120.500 -0.077 0.000 2.535 200 R HA 0.535 4.899 4.340 0.041 0.000 0.274 200 R C -0.889 175.328 176.300 -0.139 0.000 1.090 200 R CA 0.030 56.067 56.100 -0.105 0.000 0.930 200 R CB 1.655 31.870 30.300 -0.141 0.000 1.223 200 R HN 0.201 nan 8.270 nan 0.000 0.441 201 A N 3.396 126.128 122.820 -0.145 0.000 2.561 201 A HA -0.003 4.342 4.320 0.041 0.000 0.234 201 A C 0.973 178.335 177.584 -0.371 0.000 1.055 201 A CA -0.130 51.783 52.037 -0.206 0.000 0.756 201 A CB 0.264 19.070 19.000 -0.323 0.000 0.986 201 A HN 0.735 nan 8.150 nan 0.000 0.505 202 L N 1.842 122.798 121.223 -0.446 0.000 1.988 202 L HA 0.070 4.434 4.340 0.041 0.000 0.207 202 L C 0.398 176.768 176.870 -0.833 0.000 1.071 202 L CA 2.019 56.397 54.840 -0.769 0.000 0.744 202 L CB -0.390 41.031 42.059 -1.063 0.000 0.893 202 L HN 0.642 nan 8.230 nan 0.000 0.433 203 F N 0.698 120.449 119.950 -0.331 0.000 2.531 203 F HA 0.381 4.936 4.527 0.048 0.000 0.333 203 F C -2.007 173.457 175.800 -0.560 0.000 1.292 203 F CA -2.790 55.011 58.000 -0.331 0.000 1.184 203 F CB -0.019 38.891 39.000 -0.150 0.000 1.426 203 F HN 0.048 nan 8.300 nan 0.000 0.559 204 P HA 0.095 nan 4.420 nan 0.000 0.231 204 P C 0.688 177.521 177.300 -0.778 0.000 1.756 204 P CA 0.357 62.459 63.100 -1.663 0.000 0.990 204 P CB 0.112 30.918 31.700 -1.490 0.000 1.973 205 G N 1.834 110.455 108.800 -0.299 0.000 2.569 205 G HA2 0.198 4.183 3.960 0.041 0.000 0.249 205 G HA3 0.198 4.183 3.960 0.041 0.000 0.249 205 G C 0.428 175.440 174.900 0.187 0.000 1.216 205 G CA -0.386 44.698 45.100 -0.027 0.000 0.845 205 G HN 0.315 nan 8.290 nan 0.000 0.568 206 D N -2.094 118.364 120.400 0.097 0.000 2.540 206 D HA 0.153 4.817 4.640 0.041 0.000 0.229 206 D C 0.595 176.923 176.300 0.047 0.000 1.250 206 D CA 0.296 54.368 54.000 0.121 0.000 0.817 206 D CB 0.147 41.009 40.800 0.103 0.000 1.060 206 D HN 0.470 nan 8.370 nan 0.000 0.508 207 S N -1.532 114.173 115.700 0.008 0.000 2.661 207 S HA 0.322 4.817 4.470 0.041 0.000 0.268 207 S C 0.507 175.065 174.600 -0.071 0.000 1.162 207 S CA -0.796 57.386 58.200 -0.029 0.000 0.817 207 S CB 1.677 64.848 63.200 -0.049 0.000 1.141 207 S HN -0.138 nan 8.310 nan 0.000 0.477 208 E N -0.260 119.884 120.200 -0.093 0.000 2.106 208 E HA -0.035 4.339 4.350 0.041 0.000 0.192 208 E C 1.552 178.007 176.600 -0.242 0.000 0.984 208 E CA 1.105 57.431 56.400 -0.123 0.000 0.806 208 E CB -0.174 29.472 29.700 -0.090 0.000 0.750 208 E HN 0.540 nan 8.360 nan 0.000 0.458 209 I N 1.176 121.562 120.570 -0.307 0.000 2.406 209 I HA -0.188 4.007 4.170 0.041 0.000 0.249 209 I C 1.909 177.657 176.117 -0.615 0.000 1.122 209 I CA 1.203 62.148 61.300 -0.592 0.000 1.431 209 I CB 0.089 37.737 38.000 -0.585 0.000 1.087 209 I HN -0.034 nan 8.210 nan 0.000 0.424 210 D N -0.456 119.753 120.400 -0.319 0.000 2.149 210 D HA -0.296 4.369 4.640 0.041 0.000 0.198 210 D C 2.132 178.315 176.300 -0.196 0.000 0.990 210 D CA 1.286 55.169 54.000 -0.196 0.000 0.839 210 D CB 0.016 40.756 40.800 -0.099 0.000 0.948 210 D HN 0.295 nan 8.370 nan 0.000 0.460 211 Q N -0.456 119.228 119.800 -0.192 0.000 2.020 211 Q HA -0.081 4.283 4.340 0.041 0.000 0.202 211 Q C 1.956 177.787 176.000 -0.282 0.000 0.982 211 Q CA 0.988 56.694 55.803 -0.162 0.000 0.838 211 Q CB -0.532 28.157 28.738 -0.081 0.000 0.899 211 Q HN 0.277 nan 8.270 nan 0.000 0.423 212 L N -0.371 120.607 121.223 -0.410 0.000 2.042 212 L HA -0.148 4.216 4.340 0.041 0.000 0.210 212 L C 2.105 178.516 176.870 -0.764 0.000 1.076 212 L CA 1.758 56.209 54.840 -0.648 0.000 0.749 212 L CB -1.208 40.342 42.059 -0.848 0.000 0.893 212 L HN 0.299 nan 8.230 nan 0.000 0.432 213 F N -0.228 119.280 119.950 -0.738 0.000 2.293 213 F HA -0.013 4.538 4.527 0.039 0.000 0.297 213 F C 2.623 178.073 175.800 -0.584 0.000 1.089 213 F CA 0.422 58.023 58.000 -0.664 0.000 1.377 213 F CB -0.872 37.924 39.000 -0.340 0.000 1.051 213 F HN 0.116 nan 8.300 nan 0.000 0.511 214 R N 0.387 120.751 120.500 -0.228 0.000 2.083 214 R HA -0.170 4.194 4.340 0.041 0.000 0.237 214 R C 2.255 178.433 176.300 -0.203 0.000 1.137 214 R CA 1.722 57.712 56.100 -0.183 0.000 0.951 214 R CB -0.642 29.610 30.300 -0.080 0.000 0.851 214 R HN 0.231 nan 8.270 nan 0.000 0.434 215 I N 0.266 120.582 120.570 -0.423 0.000 2.091 215 I HA -0.337 3.858 4.170 0.041 0.000 0.239 215 I C 2.039 178.210 176.117 0.090 0.000 1.061 215 I CA 1.389 62.363 61.300 -0.542 0.000 1.317 215 I CB -0.480 37.320 38.000 -0.334 0.000 1.031 215 I HN 0.057 nan 8.210 nan 0.000 0.401 216 F N 1.166 121.109 119.950 -0.012 0.000 2.115 216 F HA -0.240 4.312 4.527 0.042 0.000 0.300 216 F C 2.707 178.484 175.800 -0.039 0.000 1.092 216 F CA 1.453 59.514 58.000 0.103 0.000 1.245 216 F CB -1.288 37.811 39.000 0.166 0.000 0.995 216 F HN 0.055 nan 8.300 nan 0.000 0.481 217 R N -0.851 119.523 120.500 -0.211 0.000 2.148 217 R HA -0.076 4.289 4.340 0.041 0.000 0.223 217 R C 2.041 178.302 176.300 -0.066 0.000 1.088 217 R CA 1.629 57.489 56.100 -0.399 0.000 0.985 217 R CB -0.403 29.478 30.300 -0.700 0.000 0.880 217 R HN 0.233 nan 8.270 nan 0.000 0.451 218 T N 0.448 115.031 114.554 0.048 0.000 2.939 218 T HA 0.077 4.451 4.350 0.041 0.000 0.254 218 T C 1.518 176.297 174.700 0.131 0.000 1.041 218 T CA 0.719 62.873 62.100 0.091 0.000 1.142 218 T CB 0.189 69.197 68.868 0.233 0.000 0.874 218 T HN 0.114 nan 8.240 nan 0.000 0.452 219 L N 0.394 121.749 121.223 0.220 0.000 2.693 219 L HA 0.423 4.787 4.340 0.041 0.000 0.235 219 L C 1.019 178.111 176.870 0.370 0.000 1.127 219 L CA -0.354 54.644 54.840 0.263 0.000 0.914 219 L CB -0.179 41.974 42.059 0.156 0.000 1.193 219 L HN 0.399 nan 8.230 nan 0.000 0.502 220 G N 0.514 109.519 108.800 0.341 0.000 2.777 220 G HA2 -0.195 3.790 3.960 0.041 0.000 0.686 220 G HA3 -0.195 3.790 3.960 0.041 0.000 0.686 220 G C -0.216 174.840 174.900 0.259 0.000 1.177 220 G CA -0.801 44.485 45.100 0.310 0.000 0.775 220 G HN -0.047 nan 8.290 nan 0.000 0.613 221 T N 5.191 119.803 114.554 0.096 0.000 2.867 221 T HA 0.420 4.795 4.350 0.041 0.000 0.297 221 T C -1.158 173.338 174.700 -0.339 0.000 0.989 221 T CA 0.434 62.315 62.100 -0.365 0.000 1.159 221 T CB 0.925 69.655 68.868 -0.231 0.000 0.928 221 T HN 0.647 nan 8.240 nan 0.000 0.538 222 P HA 0.342 nan 4.420 nan 0.000 0.274 222 P C -0.923 176.255 177.300 -0.203 0.000 1.231 222 P CA -0.395 62.401 63.100 -0.507 0.000 0.790 222 P CB 0.845 32.033 31.700 -0.853 0.000 0.951 223 D N -0.782 119.567 120.400 -0.085 0.000 2.752 223 D HA 0.147 4.811 4.640 0.041 0.000 0.313 223 D C 0.681 176.954 176.300 -0.045 0.000 1.225 223 D CA -0.567 53.393 54.000 -0.067 0.000 0.976 223 D CB 0.070 40.854 40.800 -0.027 0.000 1.443 223 D HN 0.094 nan 8.370 nan 0.000 0.515 224 E N -0.434 119.725 120.200 -0.068 0.000 2.338 224 E HA -0.033 4.341 4.350 0.041 0.000 0.197 224 E C 1.909 178.519 176.600 0.017 0.000 1.007 224 E CA 0.479 56.850 56.400 -0.047 0.000 0.849 224 E CB -0.055 29.603 29.700 -0.070 0.000 0.774 224 E HN 0.354 nan 8.360 nan 0.000 0.506 225 V N 1.108 121.040 119.914 0.029 0.000 2.244 225 V HA -0.211 3.933 4.120 0.041 0.000 0.244 225 V C 2.624 178.768 176.094 0.084 0.000 1.042 225 V CA 1.885 64.214 62.300 0.049 0.000 1.006 225 V CB -0.727 31.123 31.823 0.045 0.000 0.641 225 V HN 0.241 nan 8.190 nan 0.000 0.446 226 V N -4.358 115.628 119.914 0.121 0.000 2.719 226 V HA -0.000 4.144 4.120 0.041 0.000 0.252 226 V C 0.881 177.119 176.094 0.240 0.000 1.065 226 V CA 0.764 63.166 62.300 0.169 0.000 1.086 226 V CB -0.157 31.806 31.823 0.234 0.000 0.700 226 V HN 0.598 nan 8.190 nan 0.000 0.467 227 W N 2.411 123.719 121.300 0.012 0.000 2.387 227 W HA 0.605 5.289 4.660 0.040 0.000 0.285 227 W C -3.311 173.189 176.519 -0.032 0.000 1.011 227 W CA -3.458 53.893 57.345 0.010 0.000 1.576 227 W CB 0.801 30.259 29.460 -0.004 0.000 1.540 227 W HN 0.127 nan 8.180 nan 0.000 0.383 228 P HA 0.222 nan 4.420 nan 0.000 0.263 228 P C 0.864 178.188 177.300 0.040 0.000 1.195 228 P CA 2.202 65.366 63.100 0.107 0.000 0.762 228 P CB 0.726 32.489 31.700 0.104 0.000 0.799 229 G N 1.841 110.570 108.800 -0.118 0.000 2.195 229 G HA2 -0.296 3.689 3.960 0.041 0.000 0.224 229 G HA3 -0.296 3.689 3.960 0.041 0.000 0.224 229 G C 0.975 175.634 174.900 -0.401 0.000 0.990 229 G CA 0.113 45.102 45.100 -0.183 0.000 0.639 229 G HN 0.488 nan 8.290 nan 0.000 0.514 230 V N 1.966 121.495 119.914 -0.642 0.000 2.255 230 V HA -0.165 3.980 4.120 0.041 0.000 0.247 230 V C 3.128 178.706 176.094 -0.860 0.000 1.051 230 V CA 4.154 65.870 62.300 -0.973 0.000 1.018 230 V CB -0.683 30.530 31.823 -1.016 0.000 0.641 230 V HN 1.157 nan 8.190 nan 0.000 0.445 231 T N -1.676 112.321 114.554 -0.928 0.000 3.077 231 T HA -0.101 4.273 4.350 0.041 0.000 0.269 231 T C 1.310 175.646 174.700 -0.606 0.000 1.146 231 T CA 1.300 62.622 62.100 -1.297 0.000 1.091 231 T CB -0.526 67.896 68.868 -0.742 0.000 0.892 231 T HN 0.757 nan 8.240 nan 0.000 0.533 232 S N 0.116 115.580 115.700 -0.394 0.000 2.588 232 S HA 0.452 4.947 4.470 0.041 0.000 0.245 232 S C 0.323 174.842 174.600 -0.135 0.000 1.021 232 S CA -0.971 57.113 58.200 -0.192 0.000 1.006 232 S CB -0.457 62.656 63.200 -0.145 0.000 0.830 232 S HN 0.410 nan 8.310 nan 0.000 0.468 233 M N 1.449 120.958 119.600 -0.152 0.000 2.288 233 M HA 0.345 4.849 4.480 0.041 0.000 0.334 233 M C -1.766 174.549 176.300 0.026 0.000 1.150 233 M CA -2.102 53.157 55.300 -0.069 0.000 1.118 233 M CB 0.474 32.998 32.600 -0.126 0.000 1.501 233 M HN -0.073 nan 8.290 nan 0.000 0.462 234 P HA -0.191 nan 4.420 nan 0.000 0.216 234 P C 0.112 177.447 177.300 0.058 0.000 1.154 234 P CA 1.524 64.647 63.100 0.037 0.000 0.865 234 P CB 0.175 31.892 31.700 0.029 0.000 0.789 235 D N -3.482 116.976 120.400 0.096 0.000 2.462 235 D HA 0.059 4.723 4.640 0.041 0.000 0.221 235 D C 0.055 176.464 176.300 0.182 0.000 1.173 235 D CA -0.318 53.750 54.000 0.114 0.000 0.831 235 D CB -0.453 40.419 40.800 0.119 0.000 1.001 235 D HN 0.218 nan 8.370 nan 0.000 0.499 236 Y N 2.311 122.635 120.300 0.040 0.000 2.346 236 Y HA 0.166 4.740 4.550 0.040 0.000 0.330 236 Y C -0.030 175.674 175.900 -0.328 0.000 1.178 236 Y CA 0.016 58.101 58.100 -0.025 0.000 1.331 236 Y CB 0.580 39.007 38.460 -0.056 0.000 1.253 236 Y HN -0.332 nan 8.280 nan 0.000 0.529 237 K N 7.188 126.570 120.400 -1.697 0.000 2.541 237 K HA 0.233 4.578 4.320 0.041 0.000 0.250 237 K C -2.509 173.288 176.600 -1.340 0.000 0.950 237 K CA -1.791 53.778 56.287 -1.196 0.000 0.805 237 K CB 1.833 33.813 32.500 -0.867 0.000 1.166 237 K HN 0.358 nan 8.250 nan 0.000 0.430 238 P HA -0.240 nan 4.420 nan 0.000 0.217 238 P C 1.161 178.299 177.300 -0.270 0.000 1.148 238 P CA 1.486 64.430 63.100 -0.260 0.000 0.834 238 P CB 0.165 31.813 31.700 -0.086 0.000 0.783 239 S N -2.523 112.997 115.700 -0.300 0.000 2.595 239 S HA -0.072 4.422 4.470 0.041 0.000 0.235 239 S C 0.594 175.148 174.600 -0.076 0.000 0.974 239 S CA -0.056 58.042 58.200 -0.169 0.000 0.942 239 S CB -1.305 61.826 63.200 -0.116 0.000 0.766 239 S HN -0.123 nan 8.310 nan 0.000 0.536 240 F N 3.527 123.411 119.950 -0.111 0.000 2.629 240 F HA 0.285 4.838 4.527 0.044 0.000 0.377 240 F C -1.934 173.699 175.800 -0.278 0.000 1.101 240 F CA -2.582 55.377 58.000 -0.068 0.000 1.301 240 F CB -0.956 38.090 39.000 0.078 0.000 1.062 240 F HN 0.052 nan 8.300 nan 0.000 0.583 241 P HA 0.022 nan 4.420 nan 0.000 0.266 241 P C -0.948 175.906 177.300 -0.743 0.000 1.195 241 P CA 0.020 62.658 63.100 -0.769 0.000 0.768 241 P CB 0.390 31.194 31.700 -1.494 0.000 0.838 242 K N 2.789 122.838 120.400 -0.584 0.000 2.354 242 K HA 0.235 4.579 4.320 0.041 0.000 0.257 242 K C -0.474 175.944 176.600 -0.303 0.000 1.062 242 K CA -0.306 55.789 56.287 -0.321 0.000 0.971 242 K CB 0.547 32.948 32.500 -0.164 0.000 1.305 242 K HN 0.463 nan 8.250 nan 0.000 0.449 243 W N 1.521 122.804 121.300 -0.030 0.000 2.303 243 W HA 0.427 5.115 4.660 0.048 0.000 0.334 243 W C 0.511 177.046 176.519 0.025 0.000 1.197 243 W CA -1.130 56.219 57.345 0.006 0.000 1.262 243 W CB 0.987 30.467 29.460 0.033 0.000 1.153 243 W HN 0.435 nan 8.180 nan 0.000 0.596 244 A N 2.927 125.906 122.820 0.266 0.000 2.322 244 A HA 0.395 4.740 4.320 0.041 0.000 0.269 244 A C 0.271 177.972 177.584 0.195 0.000 1.094 244 A CA -0.553 51.594 52.037 0.183 0.000 0.807 244 A CB 0.394 19.471 19.000 0.129 0.000 1.047 244 A HN 0.690 nan 8.150 nan 0.000 0.487 245 R N 1.350 121.954 120.500 0.175 0.000 2.594 245 R HA 0.214 4.579 4.340 0.041 0.000 0.272 245 R C -0.492 175.885 176.300 0.130 0.000 1.074 245 R CA -0.022 56.183 56.100 0.175 0.000 1.105 245 R CB 0.375 30.795 30.300 0.200 0.000 1.008 245 R HN 0.824 nan 8.270 nan 0.000 0.472 246 Q N 1.816 121.678 119.800 0.103 0.000 2.222 246 Q HA 0.139 4.504 4.340 0.041 0.000 0.252 246 Q C -0.913 175.134 176.000 0.079 0.000 0.926 246 Q CA -0.872 54.966 55.803 0.057 0.000 0.899 246 Q CB 1.438 30.173 28.738 -0.005 0.000 1.250 246 Q HN 0.576 nan 8.270 nan 0.000 0.441 247 D N 0.788 121.229 120.400 0.067 0.000 2.472 247 D HA -0.050 4.614 4.640 0.041 0.000 0.237 247 D C 0.299 176.655 176.300 0.094 0.000 1.141 247 D CA 0.386 54.447 54.000 0.102 0.000 0.875 247 D CB 0.487 41.322 40.800 0.059 0.000 1.192 247 D HN 0.427 nan 8.370 nan 0.000 0.450 248 F N 0.953 120.873 119.950 -0.049 0.000 2.365 248 F HA -0.163 4.390 4.527 0.045 0.000 0.300 248 F C 2.574 178.315 175.800 -0.099 0.000 1.090 248 F CA 0.849 58.796 58.000 -0.089 0.000 1.408 248 F CB -0.213 38.725 39.000 -0.103 0.000 1.060 248 F HN 0.338 nan 8.300 nan 0.000 0.534 249 S N -0.268 115.478 115.700 0.077 0.000 2.382 249 S HA -0.275 4.219 4.470 0.041 0.000 0.228 249 S C 2.064 176.634 174.600 -0.049 0.000 1.027 249 S CA 1.406 59.610 58.200 0.008 0.000 0.991 249 S CB -0.533 62.676 63.200 0.016 0.000 0.823 249 S HN 0.459 nan 8.310 nan 0.000 0.469 250 K N 0.967 121.330 120.400 -0.062 0.000 2.103 250 K HA 0.087 4.431 4.320 0.041 0.000 0.204 250 K C 1.838 178.344 176.600 -0.156 0.000 1.052 250 K CA 1.169 57.401 56.287 -0.091 0.000 0.945 250 K CB -0.253 32.204 32.500 -0.071 0.000 0.722 250 K HN 0.292 nan 8.250 nan 0.000 0.443 251 V N 0.694 120.467 119.914 -0.235 0.000 2.379 251 V HA -0.099 4.045 4.120 0.041 0.000 0.245 251 V C 1.277 177.163 176.094 -0.348 0.000 1.044 251 V CA 1.439 63.527 62.300 -0.353 0.000 1.036 251 V CB 0.473 31.942 31.823 -0.590 0.000 0.664 251 V HN 0.394 nan 8.190 nan 0.000 0.453 252 V N -1.962 117.768 119.914 -0.307 0.000 2.562 252 V HA 0.490 4.634 4.120 0.041 0.000 0.274 252 V C -2.694 173.286 176.094 -0.189 0.000 1.075 252 V CA -1.809 60.324 62.300 -0.279 0.000 1.204 252 V CB 0.345 31.949 31.823 -0.365 0.000 1.478 252 V HN 0.267 nan 8.190 nan 0.000 0.622 253 P HA 0.418 nan 4.420 nan 0.000 0.276 253 P C -2.451 174.791 177.300 -0.096 0.000 1.244 253 P CA -1.497 61.543 63.100 -0.099 0.000 0.801 253 P CB 0.804 32.457 31.700 -0.078 0.000 1.006 254 P HA 0.221 nan 4.420 nan 0.000 0.218 254 P C -0.202 177.074 177.300 -0.040 0.000 1.826 254 P CA -0.512 62.560 63.100 -0.047 0.000 0.946 254 P CB -0.157 31.525 31.700 -0.030 0.000 1.728 255 L N 2.048 123.227 121.223 -0.073 0.000 2.485 255 L HA 0.155 4.520 4.340 0.041 0.000 0.275 255 L C 0.515 177.366 176.870 -0.032 0.000 1.207 255 L CA 0.263 55.060 54.840 -0.071 0.000 0.855 255 L CB 0.062 42.007 42.059 -0.191 0.000 1.114 255 L HN 0.096 nan 8.230 nan 0.000 0.485 256 D N 1.924 122.337 120.400 0.022 0.000 2.433 256 D HA 0.039 4.703 4.640 0.041 0.000 0.255 256 D C 0.745 177.055 176.300 0.018 0.000 1.226 256 D CA -0.067 53.961 54.000 0.045 0.000 1.015 256 D CB 0.466 41.332 40.800 0.109 0.000 1.091 256 D HN 0.647 nan 8.370 nan 0.000 0.527 257 E N -0.612 119.609 120.200 0.036 0.000 2.077 257 E HA -0.182 4.192 4.350 0.041 0.000 0.193 257 E C 1.248 177.864 176.600 0.028 0.000 0.989 257 E CA 1.524 57.937 56.400 0.022 0.000 0.800 257 E CB -0.189 29.528 29.700 0.029 0.000 0.746 257 E HN 0.445 nan 8.360 nan 0.000 0.452 258 D N -0.654 119.803 120.400 0.095 0.000 2.097 258 D HA -0.125 4.539 4.640 0.041 0.000 0.195 258 D C 1.864 178.116 176.300 -0.079 0.000 0.989 258 D CA 1.463 55.575 54.000 0.187 0.000 0.827 258 D CB -0.600 40.414 40.800 0.356 0.000 0.966 258 D HN 0.380 nan 8.370 nan 0.000 0.456 259 G N 0.827 109.427 108.800 -0.334 0.000 2.446 259 G HA2 -0.292 3.692 3.960 0.041 0.000 0.217 259 G HA3 -0.292 3.692 3.960 0.041 0.000 0.217 259 G C 1.807 176.458 174.900 -0.416 0.000 1.168 259 G CA 0.604 45.187 45.100 -0.862 0.000 0.771 259 G HN 0.225 nan 8.290 nan 0.000 0.551 260 R N 0.154 120.517 120.500 -0.228 0.000 2.081 260 R HA -0.000 4.364 4.340 0.041 0.000 0.235 260 R C 2.961 179.121 176.300 -0.233 0.000 1.131 260 R CA 1.296 57.312 56.100 -0.139 0.000 0.960 260 R CB -0.472 29.806 30.300 -0.036 0.000 0.856 260 R HN 0.395 nan 8.270 nan 0.000 0.436 261 S N 0.718 116.319 115.700 -0.165 0.000 2.353 261 S HA -0.132 4.362 4.470 0.041 0.000 0.222 261 S C 1.820 176.329 174.600 -0.151 0.000 1.035 261 S CA 1.153 59.290 58.200 -0.106 0.000 1.025 261 S CB -0.245 63.012 63.200 0.094 0.000 0.902 261 S HN 0.339 nan 8.310 nan 0.000 0.440 262 L N 0.627 121.648 121.223 -0.336 0.000 2.017 262 L HA -0.067 4.297 4.340 0.041 0.000 0.208 262 L C 2.477 179.223 176.870 -0.206 0.000 1.073 262 L CA 1.692 56.252 54.840 -0.466 0.000 0.745 262 L CB -0.636 40.894 42.059 -0.881 0.000 0.894 262 L HN 0.423 nan 8.230 nan 0.000 0.432 263 L N -0.251 120.900 121.223 -0.120 0.000 2.051 263 L HA -0.283 4.082 4.340 0.041 0.000 0.214 263 L C 2.744 179.525 176.870 -0.149 0.000 1.076 263 L CA 2.174 57.002 54.840 -0.020 0.000 0.758 263 L CB -0.771 41.281 42.059 -0.011 0.000 0.890 263 L HN 0.234 nan 8.230 nan 0.000 0.433 264 S N -1.408 114.033 115.700 -0.432 0.000 2.368 264 S HA -0.220 4.274 4.470 0.041 0.000 0.225 264 S C 1.871 176.073 174.600 -0.663 0.000 1.030 264 S CA 1.549 59.324 58.200 -0.708 0.000 0.999 264 S CB -0.131 62.550 63.200 -0.865 0.000 0.844 264 S HN 0.687 nan 8.310 nan 0.000 0.459 265 Q N -0.266 119.268 119.800 -0.443 0.000 2.187 265 Q HA 0.106 4.470 4.340 0.041 0.000 0.199 265 Q C 2.114 178.014 176.000 -0.168 0.000 0.957 265 Q CA 0.961 56.552 55.803 -0.353 0.000 0.857 265 Q CB -0.160 28.573 28.738 -0.008 0.000 0.929 265 Q HN 0.564 nan 8.270 nan 0.000 0.453 266 M N 0.128 119.660 119.600 -0.113 0.000 2.394 266 M HA -0.040 4.465 4.480 0.041 0.000 0.264 266 M C 1.239 177.506 176.300 -0.055 0.000 1.073 266 M CA 1.004 56.296 55.300 -0.015 0.000 1.111 266 M CB 0.261 32.874 32.600 0.021 0.000 1.401 266 M HN 0.146 nan 8.290 nan 0.000 0.448 267 L N -1.121 119.993 121.223 -0.181 0.000 2.741 267 L HA 0.157 4.522 4.340 0.041 0.000 0.237 267 L C -0.035 176.821 176.870 -0.024 0.000 1.178 267 L CA -0.334 54.373 54.840 -0.222 0.000 0.973 267 L CB -0.705 41.210 42.059 -0.240 0.000 1.255 267 L HN 0.219 nan 8.230 nan 0.000 0.498 268 H N -1.592 117.526 119.070 0.079 0.000 2.848 268 H HA -0.048 4.533 4.556 0.042 0.000 0.341 268 H C 0.490 175.834 175.328 0.027 0.000 1.060 268 H CA -0.042 56.031 56.048 0.042 0.000 1.444 268 H CB 0.982 30.755 29.762 0.019 0.000 1.446 268 H HN -0.002 nan 8.280 nan 0.000 0.583 269 Y N 0.605 120.974 120.300 0.115 0.000 2.163 269 Y HA -0.185 4.390 4.550 0.042 0.000 0.288 269 Y C 1.385 176.660 175.900 -1.042 0.000 1.136 269 Y CA 1.349 59.274 58.100 -0.291 0.000 1.147 269 Y CB 0.004 38.428 38.460 -0.061 0.000 0.987 269 Y HN 0.644 nan 8.280 nan 0.000 0.509 270 D N 0.611 120.623 120.400 -0.647 0.000 2.346 270 D HA 0.030 4.694 4.640 0.041 0.000 0.260 270 D C -2.005 174.075 176.300 -0.366 0.000 1.252 270 D CA -1.888 51.622 54.000 -0.818 0.000 0.895 270 D CB 1.268 41.897 40.800 -0.285 0.000 1.097 270 D HN 0.051 nan 8.370 nan 0.000 0.489 271 P HA -0.084 nan 4.420 nan 0.000 0.219 271 P C 0.821 178.123 177.300 0.003 0.000 1.146 271 P CA 0.724 63.782 63.100 -0.071 0.000 0.808 271 P CB 0.307 32.013 31.700 0.010 0.000 0.779 272 N N -0.667 118.033 118.700 -0.000 0.000 2.457 272 N HA -0.043 4.721 4.740 0.041 0.000 0.180 272 N C 1.313 176.833 175.510 0.018 0.000 1.050 272 N CA 0.868 53.934 53.050 0.026 0.000 0.906 272 N CB -0.021 38.491 38.487 0.042 0.000 0.968 272 N HN 0.303 nan 8.380 nan 0.000 0.445 273 K N 0.347 120.741 120.400 -0.009 0.000 2.352 273 K HA 0.116 4.460 4.320 0.041 0.000 0.194 273 K C 0.762 177.412 176.600 0.083 0.000 1.038 273 K CA -0.225 56.044 56.287 -0.030 0.000 1.023 273 K CB 0.617 33.013 32.500 -0.173 0.000 0.840 273 K HN -0.002 nan 8.250 nan 0.000 0.519 274 R N 2.063 122.639 120.500 0.127 0.000 2.537 274 R HA 0.101 4.465 4.340 0.041 0.000 0.280 274 R C -0.075 176.325 176.300 0.167 0.000 1.058 274 R CA -0.056 56.167 56.100 0.204 0.000 1.057 274 R CB 0.313 30.715 30.300 0.170 0.000 0.973 274 R HN 0.094 nan 8.270 nan 0.000 0.438 275 I N 3.413 124.089 120.570 0.177 0.000 2.752 275 I HA -0.073 4.121 4.170 0.041 0.000 0.287 275 I C 0.290 176.490 176.117 0.139 0.000 1.188 275 I CA 0.401 61.791 61.300 0.151 0.000 1.427 275 I CB 0.757 38.848 38.000 0.152 0.000 1.365 275 I HN 0.824 nan 8.210 nan 0.000 0.585 276 S N 5.826 121.602 115.700 0.127 0.000 2.614 276 S HA 0.350 4.844 4.470 0.041 0.000 0.265 276 S C 1.118 175.804 174.600 0.144 0.000 1.303 276 S CA -0.200 58.079 58.200 0.132 0.000 1.000 276 S CB 1.618 64.882 63.200 0.106 0.000 0.935 276 S HN 0.827 nan 8.310 nan 0.000 0.551 277 A N 1.715 124.634 122.820 0.165 0.000 1.908 277 A HA -0.169 4.176 4.320 0.041 0.000 0.218 277 A C 2.160 179.784 177.584 0.067 0.000 1.181 277 A CA 2.038 54.143 52.037 0.113 0.000 0.627 277 A CB -1.007 18.047 19.000 0.090 0.000 0.818 277 A HN 1.017 nan 8.150 nan 0.000 0.445 278 K N -0.352 120.090 120.400 0.069 0.000 2.062 278 K HA 0.060 4.404 4.320 0.041 0.000 0.205 278 K C 2.052 178.698 176.600 0.077 0.000 1.051 278 K CA 1.338 57.653 56.287 0.046 0.000 0.941 278 K CB -0.429 32.093 32.500 0.038 0.000 0.719 278 K HN 0.263 nan 8.250 nan 0.000 0.440 279 A N 1.047 123.927 122.820 0.099 0.000 1.972 279 A HA -0.020 4.325 4.320 0.041 0.000 0.219 279 A C 2.343 180.035 177.584 0.180 0.000 1.169 279 A CA 1.652 53.763 52.037 0.123 0.000 0.635 279 A CB -0.739 18.333 19.000 0.119 0.000 0.810 279 A HN 0.536 nan 8.150 nan 0.000 0.446 280 A N -0.234 122.699 122.820 0.188 0.000 1.929 280 A HA 0.074 4.418 4.320 0.041 0.000 0.216 280 A C 2.012 179.819 177.584 0.372 0.000 1.176 280 A CA 1.166 53.369 52.037 0.277 0.000 0.628 280 A CB -0.549 18.586 19.000 0.225 0.000 0.816 280 A HN 0.454 nan 8.150 nan 0.000 0.444 281 L N -0.760 120.573 121.223 0.183 0.000 2.261 281 L HA -0.194 4.170 4.340 0.041 0.000 0.216 281 L C 2.605 179.648 176.870 0.288 0.000 1.114 281 L CA 0.928 55.837 54.840 0.116 0.000 0.777 281 L CB -0.308 41.732 42.059 -0.032 0.000 0.910 281 L HN 0.434 nan 8.230 nan 0.000 0.440 282 A N -2.380 120.603 122.820 0.272 0.000 2.275 282 A HA -0.030 4.314 4.320 0.041 0.000 0.212 282 A C 0.907 178.656 177.584 0.275 0.000 1.201 282 A CA -0.141 52.035 52.037 0.232 0.000 0.843 282 A CB -0.493 18.594 19.000 0.146 0.000 0.873 282 A HN 0.306 nan 8.150 nan 0.000 0.492 283 H N 0.758 120.013 119.070 0.308 0.000 2.764 283 H HA 0.156 4.738 4.556 0.043 0.000 0.341 283 H C -1.929 173.528 175.328 0.215 0.000 1.072 283 H CA -1.492 54.702 56.048 0.242 0.000 1.444 283 H CB 1.287 31.196 29.762 0.245 0.000 1.458 283 H HN -0.008 nan 8.280 nan 0.000 0.572 284 P HA -0.171 nan 4.420 nan 0.000 0.222 284 P C 1.372 178.809 177.300 0.228 0.000 1.142 284 P CA 0.697 63.857 63.100 0.100 0.000 0.788 284 P CB -0.223 31.458 31.700 -0.032 0.000 0.767 285 F N -0.324 119.780 119.950 0.257 0.000 2.192 285 F HA -0.157 4.393 4.527 0.038 0.000 0.301 285 F C 1.341 176.963 175.800 -0.297 0.000 1.079 285 F CA 1.370 59.286 58.000 -0.140 0.000 1.303 285 F CB -0.667 38.028 39.000 -0.508 0.000 1.024 285 F HN -0.165 nan 8.300 nan 0.000 0.494 286 F N -0.133 119.819 119.950 0.002 0.000 2.645 286 F HA 0.179 4.729 4.527 0.038 0.000 0.300 286 F C 2.027 177.685 175.800 -0.236 0.000 1.115 286 F CA -0.008 57.854 58.000 -0.229 0.000 1.355 286 F CB -0.846 38.102 39.000 -0.086 0.000 1.026 286 F HN -0.007 nan 8.300 nan 0.000 0.536 287 Q N 0.653 120.442 119.800 -0.019 0.000 2.123 287 Q HA -0.140 4.225 4.340 0.041 0.000 0.199 287 Q C 1.069 177.018 176.000 -0.085 0.000 0.966 287 Q CA 1.536 57.323 55.803 -0.027 0.000 0.845 287 Q CB 0.094 28.829 28.738 -0.004 0.000 0.907 287 Q HN 0.350 nan 8.270 nan 0.000 0.439 288 D N -0.685 119.637 120.400 -0.130 0.000 2.587 288 D HA 0.024 4.688 4.640 0.041 0.000 0.233 288 D C 0.013 176.201 176.300 -0.187 0.000 1.213 288 D CA -0.249 53.669 54.000 -0.137 0.000 0.827 288 D CB -0.210 40.519 40.800 -0.118 0.000 1.006 288 D HN 0.015 nan 8.370 nan 0.000 0.490 289 V N 1.159 120.928 119.914 -0.242 0.000 2.963 289 V HA 0.409 4.553 4.120 0.041 0.000 0.306 289 V C 0.351 176.304 176.094 -0.235 0.000 1.077 289 V CA 0.726 62.845 62.300 -0.301 0.000 1.124 289 V CB 1.067 32.566 31.823 -0.540 0.000 0.987 289 V HN 0.641 nan 8.190 nan 0.000 0.487 290 T N 3.009 117.460 114.554 -0.171 0.000 2.812 290 T HA 0.457 4.831 4.350 0.041 0.000 0.294 290 T C -0.744 173.927 174.700 -0.049 0.000 1.159 290 T CA -0.865 61.176 62.100 -0.098 0.000 1.008 290 T CB 1.662 70.485 68.868 -0.076 0.000 1.289 290 T HN 0.660 nan 8.240 nan 0.000 0.514 291 K N 2.044 122.434 120.400 -0.017 0.000 2.562 291 K HA 0.425 4.769 4.320 0.041 0.000 0.206 291 K C -2.532 174.068 176.600 -0.000 0.000 1.033 291 K CA -1.732 54.564 56.287 0.014 0.000 1.029 291 K CB 0.335 32.860 32.500 0.041 0.000 1.393 291 K HN 0.444 nan 8.250 nan 0.000 0.539 292 P HA 0.012 nan 4.420 nan 0.000 0.272 292 P C -0.711 176.588 177.300 -0.002 0.000 1.240 292 P CA -0.660 62.429 63.100 -0.019 0.000 0.791 292 P CB 0.682 32.358 31.700 -0.041 0.000 0.978 293 V N -1.405 118.518 119.914 0.015 0.000 2.481 293 V HA 0.626 4.770 4.120 0.041 0.000 0.286 293 V C -2.216 173.911 176.094 0.054 0.000 1.042 293 V CA -2.038 60.281 62.300 0.032 0.000 0.928 293 V CB 0.701 32.544 31.823 0.033 0.000 0.986 293 V HN 0.462 nan 8.190 nan 0.000 0.462 294 P HA 0.292 nan 4.420 nan 0.000 0.281 294 P C -1.045 176.363 177.300 0.180 0.000 1.249 294 P CA -0.201 62.972 63.100 0.122 0.000 0.810 294 P CB 0.628 32.309 31.700 -0.031 0.000 1.008 295 H N 1.908 121.089 119.070 0.186 0.000 3.004 295 H HA 0.351 4.929 4.556 0.037 0.000 0.267 295 H C -0.672 174.791 175.328 0.226 0.000 1.165 295 H CA 0.012 56.153 56.048 0.156 0.000 1.450 295 H CB -0.746 29.087 29.762 0.119 0.000 1.488 295 H HN 0.211 nan 8.280 nan 0.000 0.478 296 L N 6.093 127.226 121.223 -0.149 0.000 2.307 296 L HA 0.436 4.800 4.340 0.041 0.000 0.284 296 L C 0.003 176.751 176.870 -0.202 0.000 1.023 296 L CA -0.838 53.949 54.840 -0.088 0.000 0.810 296 L CB 1.359 43.382 42.059 -0.060 0.000 1.231 296 L HN 0.628 nan 8.230 nan 0.000 0.423 297 R N 5.388 125.824 120.500 -0.107 0.000 2.320 297 R HA 0.612 4.976 4.340 0.041 0.000 0.319 297 R C -1.552 174.746 176.300 -0.003 0.000 0.969 297 R CA -0.523 55.532 56.100 -0.075 0.000 0.857 297 R CB 0.786 31.057 30.300 -0.049 0.000 1.160 297 R HN 0.591 nan 8.270 nan 0.000 0.491 298 L N 0.000 121.219 121.223 -0.006 0.000 2.949 298 L HA 0.000 4.364 4.340 0.041 0.000 0.249 298 L CA 0.000 54.861 54.840 0.035 0.000 0.813 298 L CB 0.000 42.062 42.059 0.005 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502