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 3eoc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX TEGVPSTAIR 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 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 2 E N 0.081 120.260 120.200 -0.036 0.000 2.511 2 E HA 0.055 4.405 4.350 0.000 0.000 0.196 2 E C 0.635 177.178 176.600 -0.096 0.000 1.066 2 E CA 0.335 56.702 56.400 -0.056 0.000 0.871 2 E CB -0.047 29.623 29.700 -0.050 0.000 0.863 2 E HN 0.510 nan 8.360 nan 0.000 0.520 3 N N 0.284 118.884 118.700 -0.167 0.000 2.376 3 N HA -0.012 4.728 4.740 0.000 0.000 0.177 3 N C -0.061 175.195 175.510 -0.423 0.000 1.024 3 N CA 0.621 53.453 53.050 -0.363 0.000 0.893 3 N CB 0.175 38.290 38.487 -0.621 0.000 0.980 3 N HN 0.044 nan 8.380 nan 0.000 0.439 4 F N 1.026 120.908 119.950 -0.114 0.000 2.408 4 F HA 0.455 4.982 4.527 0.000 0.000 0.344 4 F C 1.068 176.801 175.800 -0.111 0.000 1.112 4 F CA -0.762 57.170 58.000 -0.112 0.000 1.096 4 F CB 0.681 39.598 39.000 -0.139 0.000 1.129 4 F HN -0.167 nan 8.300 nan 0.000 0.486 5 Q N 3.450 123.297 119.800 0.078 0.000 2.314 5 Q HA 0.370 4.710 4.340 0.000 0.000 0.259 5 Q C -0.436 175.583 176.000 0.032 0.000 0.951 5 Q CA -1.135 54.683 55.803 0.025 0.000 0.909 5 Q CB 0.598 29.336 28.738 -0.000 0.000 1.236 5 Q HN 0.699 nan 8.270 nan 0.000 0.444 6 K N 1.644 122.040 120.400 -0.006 0.000 2.416 6 K HA 0.234 4.554 4.320 0.000 0.000 0.283 6 K C 0.502 177.129 176.600 0.045 0.000 1.037 6 K CA -0.184 56.099 56.287 -0.007 0.000 0.995 6 K CB 1.251 33.677 32.500 -0.123 0.000 0.938 6 K HN 0.507 nan 8.250 nan 0.000 0.475 7 V N 2.617 122.575 119.914 0.073 0.000 2.492 7 V HA -0.079 4.041 4.120 0.000 0.000 0.241 7 V C 0.377 176.527 176.094 0.094 0.000 1.041 7 V CA 1.185 63.518 62.300 0.056 0.000 1.057 7 V CB -0.245 31.580 31.823 0.004 0.000 0.711 7 V HN 0.992 nan 8.190 nan 0.000 0.468 8 E N -1.408 118.884 120.200 0.154 0.000 2.403 8 E HA 0.336 4.686 4.350 0.000 0.000 0.280 8 E C -1.530 175.154 176.600 0.140 0.000 1.101 8 E CA -0.924 55.564 56.400 0.147 0.000 0.856 8 E CB 1.096 30.843 29.700 0.079 0.000 1.303 8 E HN 0.050 nan 8.360 nan 0.000 0.441 9 K N 1.140 121.538 120.400 -0.003 0.000 2.270 9 K HA 0.349 4.670 4.320 0.000 0.000 0.276 9 K C 0.460 176.999 176.600 -0.102 0.000 1.023 9 K CA 0.083 56.222 56.287 -0.247 0.000 0.955 9 K CB 0.605 32.927 32.500 -0.296 0.000 0.975 9 K HN 0.564 nan 8.250 nan 0.000 0.471 10 I N -1.783 118.721 120.570 -0.110 0.000 3.994 10 I HA 0.403 4.573 4.170 0.000 0.000 0.323 10 I C 0.183 176.270 176.117 -0.049 0.000 1.501 10 I CA -0.595 60.692 61.300 -0.021 0.000 1.112 10 I CB 0.862 38.910 38.000 0.079 0.000 1.254 10 I HN 0.670 nan 8.210 nan 0.000 0.495 11 G N 0.957 109.699 108.800 -0.098 0.000 2.465 11 G HA2 0.304 4.264 3.960 0.000 0.000 0.681 11 G HA3 0.304 4.264 3.960 0.000 0.000 0.681 11 G C -0.856 173.987 174.900 -0.095 0.000 1.340 11 G CA -0.348 44.702 45.100 -0.083 0.000 0.884 11 G HN 0.561 nan 8.290 nan 0.000 0.650 12 E N -0.929 119.225 120.200 -0.077 0.000 2.283 12 E HA 0.942 5.292 4.350 0.000 0.000 0.267 12 E C 0.652 177.220 176.600 -0.052 0.000 1.045 12 E CA -0.343 56.019 56.400 -0.063 0.000 0.884 12 E CB 1.901 31.570 29.700 -0.051 0.000 1.106 12 E HN 2.489 nan 8.360 nan 0.000 0.408 13 G N 0.264 109.038 108.800 -0.042 0.000 2.020 13 G HA2 0.498 4.458 3.960 0.000 0.000 0.304 13 G HA3 0.498 4.458 3.960 0.000 0.000 0.304 13 G C 0.557 175.438 174.900 -0.032 0.000 1.500 13 G CA 0.809 45.883 45.100 -0.042 0.000 1.120 13 G HN 1.127 nan 8.290 nan 0.000 0.555 14 T N -0.011 114.526 114.554 -0.028 0.000 13.199 14 T HA -0.514 3.836 4.350 0.000 0.000 0.419 14 T C 2.261 176.956 174.700 -0.008 0.000 1.441 14 T CA 3.732 65.820 62.100 -0.020 0.000 2.362 14 T CB -1.590 67.261 68.868 -0.027 0.000 2.811 14 T HN 1.839 nan 8.240 nan 0.000 0.634 15 Y N 2.341 122.642 120.300 0.001 0.000 2.070 15 Y HA 0.297 4.847 4.550 0.000 0.000 0.280 15 Y C 1.984 177.890 175.900 0.009 0.000 1.148 15 Y CA 2.063 60.173 58.100 0.015 0.000 1.125 15 Y CB -0.915 37.569 38.460 0.041 0.000 0.975 15 Y HN 1.431 nan 8.280 nan 0.000 0.492 16 G N -2.734 106.072 108.800 0.008 0.000 2.341 16 G HA2 0.423 4.383 3.960 0.000 0.000 0.299 16 G HA3 0.423 4.383 3.960 0.000 0.000 0.299 16 G C -1.250 173.652 174.900 0.004 0.000 1.274 16 G CA -0.170 44.934 45.100 0.006 0.000 0.853 16 G HN 0.646 nan 8.290 nan 0.000 0.493 17 V N 0.056 119.976 119.914 0.010 0.000 2.673 17 V HA 0.380 4.500 4.120 0.000 0.000 0.303 17 V C 0.408 176.502 176.094 0.000 0.000 1.046 17 V CA -0.101 62.179 62.300 -0.032 0.000 1.126 17 V CB 0.994 32.800 31.823 -0.028 0.000 0.934 17 V HN 0.594 nan 8.190 nan 0.000 0.487 18 V N 5.299 125.151 119.914 -0.104 0.000 2.495 18 V HA 0.500 4.621 4.120 0.000 0.000 0.298 18 V C -0.873 175.144 176.094 -0.128 0.000 1.031 18 V CA -0.723 61.574 62.300 -0.005 0.000 0.871 18 V CB 1.559 33.385 31.823 0.006 0.000 0.988 18 V HN 0.714 nan 8.190 nan 0.000 0.432 19 Y N 2.173 122.523 120.300 0.083 0.000 2.468 19 Y HA 0.491 5.041 4.550 0.000 0.000 0.342 19 Y C 0.314 176.267 175.900 0.087 0.000 1.021 19 Y CA -0.888 57.259 58.100 0.078 0.000 1.079 19 Y CB 1.661 40.163 38.460 0.070 0.000 1.226 19 Y HN 0.479 nan 8.280 nan 0.000 0.460 20 K N 2.043 122.570 120.400 0.212 0.000 2.276 20 K HA 0.768 5.088 4.320 0.000 0.000 0.283 20 K C -1.058 175.569 176.600 0.044 0.000 1.044 20 K CA -0.146 56.182 56.287 0.068 0.000 0.944 20 K CB 0.450 32.919 32.500 -0.053 0.000 1.012 20 K HN 0.841 nan 8.250 nan 0.000 0.472 21 A N 4.143 126.954 122.820 -0.014 0.000 2.566 21 A HA 0.575 4.895 4.320 0.000 0.000 0.292 21 A C -1.392 176.212 177.584 0.035 0.000 1.112 21 A CA -0.895 51.161 52.037 0.031 0.000 0.707 21 A CB 1.572 20.605 19.000 0.055 0.000 1.302 21 A HN 0.820 nan 8.150 nan 0.000 0.409 22 R N 0.865 121.414 120.500 0.082 0.000 2.670 22 R HA 0.339 4.680 4.340 0.000 0.000 0.289 22 R C -1.093 175.263 176.300 0.094 0.000 0.965 22 R CA -0.715 55.423 56.100 0.065 0.000 0.899 22 R CB 1.182 31.480 30.300 -0.003 0.000 1.173 22 R HN 0.779 nan 8.270 nan 0.000 0.456 23 N N 3.409 122.124 118.700 0.024 0.000 2.415 23 N HA 0.017 4.757 4.740 0.000 0.000 0.250 23 N C 0.160 175.564 175.510 -0.178 0.000 1.127 23 N CA 0.306 53.232 53.050 -0.207 0.000 0.945 23 N CB 0.944 39.316 38.487 -0.191 0.000 1.196 23 N HN 0.590 nan 8.380 nan 0.000 0.499 24 K N 2.482 122.763 120.400 -0.197 0.000 2.286 24 K HA -0.116 4.204 4.320 0.000 0.000 0.203 24 K C 1.211 177.738 176.600 -0.123 0.000 1.045 24 K CA 1.137 57.344 56.287 -0.132 0.000 0.935 24 K CB 0.321 32.746 32.500 -0.125 0.000 0.737 24 K HN 0.550 nan 8.250 nan 0.000 0.460 25 L N -0.780 120.348 121.223 -0.159 0.000 2.286 25 L HA -0.040 4.300 4.340 0.000 0.000 0.203 25 L C 2.499 179.311 176.870 -0.096 0.000 1.068 25 L CA 1.015 55.781 54.840 -0.123 0.000 0.811 25 L CB -0.158 41.816 42.059 -0.141 0.000 0.989 25 L HN 0.226 nan 8.230 nan 0.000 0.467 26 T N -4.293 110.199 114.554 -0.103 0.000 3.040 26 T HA 0.216 4.566 4.350 0.000 0.000 0.252 26 T C 1.534 176.208 174.700 -0.044 0.000 1.064 26 T CA 0.753 62.814 62.100 -0.065 0.000 1.110 26 T CB 0.763 69.597 68.868 -0.057 0.000 0.921 26 T HN 0.403 nan 8.240 nan 0.000 0.480 27 G N 1.246 110.016 108.800 -0.049 0.000 2.217 27 G HA2 -0.259 3.702 3.960 0.000 0.000 0.246 27 G HA3 -0.259 3.702 3.960 0.000 0.000 0.246 27 G C -0.097 174.797 174.900 -0.009 0.000 0.990 27 G CA 0.183 45.266 45.100 -0.028 0.000 0.627 27 G HN 0.836 nan 8.290 nan 0.000 0.522 28 E N 0.814 121.015 120.200 0.002 0.000 2.465 28 E HA 0.327 4.677 4.350 0.000 0.000 0.260 28 E C 0.219 176.849 176.600 0.049 0.000 0.980 28 E CA -0.150 56.271 56.400 0.034 0.000 0.927 28 E CB 0.528 30.259 29.700 0.051 0.000 0.934 28 E HN 0.166 nan 8.360 nan 0.000 0.459 29 V N 6.256 126.192 119.914 0.036 0.000 2.432 29 V HA 0.223 4.343 4.120 0.000 0.000 0.275 29 V C 0.296 176.412 176.094 0.037 0.000 1.043 29 V CA -0.297 61.989 62.300 -0.023 0.000 0.925 29 V CB 0.908 32.656 31.823 -0.126 0.000 0.985 29 V HN 0.538 nan 8.190 nan 0.000 0.466 30 V N 2.459 122.398 119.914 0.041 0.000 3.126 30 V HA 1.019 5.139 4.120 0.000 0.000 0.314 30 V C -0.079 176.102 176.094 0.144 0.000 1.138 30 V CA -1.090 61.289 62.300 0.131 0.000 1.034 30 V CB 2.070 33.965 31.823 0.120 0.000 1.075 30 V HN 0.938 nan 8.190 nan 0.000 0.442 31 A N 2.434 125.409 122.820 0.259 0.000 2.258 31 A HA 0.783 5.103 4.320 0.000 0.000 0.316 31 A C -0.551 177.174 177.584 0.235 0.000 1.279 31 A CA -0.559 51.652 52.037 0.290 0.000 0.876 31 A CB 0.252 19.453 19.000 0.335 0.000 1.170 31 A HN 0.909 nan 8.150 nan 0.000 0.520 32 L N 2.301 123.634 121.223 0.184 0.000 2.292 32 L HA 0.388 4.728 4.340 0.000 0.000 0.284 32 L C 0.410 177.450 176.870 0.284 0.000 1.065 32 L CA -0.310 54.630 54.840 0.167 0.000 0.806 32 L CB 1.468 43.582 42.059 0.092 0.000 1.175 32 L HN 0.711 nan 8.230 nan 0.000 0.431 33 K N 4.689 125.261 120.400 0.286 0.000 2.389 33 K HA 0.257 4.577 4.320 0.000 0.000 0.261 33 K C -0.630 176.057 176.600 0.146 0.000 1.014 33 K CA -0.591 55.843 56.287 0.246 0.000 0.920 33 K CB 0.981 33.673 32.500 0.320 0.000 1.149 33 K HN 0.363 nan 8.250 nan 0.000 0.444 34 K N 4.853 125.319 120.400 0.110 0.000 2.143 34 K HA 0.370 4.690 4.320 0.000 0.000 0.272 34 K C -0.917 175.606 176.600 -0.130 0.000 1.001 34 K CA -0.487 55.718 56.287 -0.136 0.000 0.915 34 K CB 0.738 33.220 32.500 -0.031 0.000 1.047 34 K HN 0.550 nan 8.250 nan 0.000 0.458 35 I N 3.006 123.425 120.570 -0.252 0.000 2.478 35 I HA 0.278 4.448 4.170 0.000 0.000 0.287 35 I C 0.240 176.261 176.117 -0.160 0.000 1.042 35 I CA -0.637 60.580 61.300 -0.139 0.000 1.067 35 I CB 1.872 39.824 38.000 -0.081 0.000 1.233 35 I HN 0.702 nan 8.210 nan 0.000 0.431 36 R N 4.840 125.284 120.500 -0.093 0.000 2.582 36 R HA 0.781 5.121 4.340 0.000 0.000 0.271 36 R C -1.212 175.056 176.300 -0.054 0.000 1.078 36 R CA 0.078 56.135 56.100 -0.072 0.000 1.127 36 R CB 0.631 30.909 30.300 -0.038 0.000 1.038 36 R HN 0.538 nan 8.270 nan 0.000 0.500 42 E N 1.046 121.248 120.200 0.004 0.000 2.734 42 E HA 0.437 4.787 4.350 0.000 0.000 0.211 42 E C 1.110 177.717 176.600 0.011 0.000 0.991 42 E CA 0.494 56.899 56.400 0.008 0.000 1.065 42 E CB 0.932 30.637 29.700 0.008 0.000 1.047 42 E HN 1.233 nan 8.360 nan 0.000 0.470 43 G N 0.435 109.241 108.800 0.010 0.000 2.587 43 G HA2 -0.272 3.688 3.960 0.000 0.000 0.212 43 G HA3 -0.272 3.688 3.960 0.000 0.000 0.212 43 G C -0.209 174.702 174.900 0.019 0.000 1.327 43 G CA -0.407 44.702 45.100 0.016 0.000 0.898 43 G HN 0.045 nan 8.290 nan 0.000 0.551 44 V N 2.718 122.652 119.914 0.032 0.000 2.521 44 V HA 0.353 4.473 4.120 0.000 0.000 0.286 44 V C -1.282 174.830 176.094 0.030 0.000 1.034 44 V CA -0.295 62.028 62.300 0.039 0.000 1.045 44 V CB 0.821 32.683 31.823 0.065 0.000 0.974 44 V HN 0.642 nan 8.190 nan 0.000 0.480 45 P HA 0.075 nan 4.420 nan 0.000 0.262 45 P C 0.956 178.272 177.300 0.027 0.000 1.182 45 P CA 0.328 63.441 63.100 0.022 0.000 0.761 45 P CB 0.552 32.263 31.700 0.018 0.000 0.795 46 S N 1.785 117.500 115.700 0.025 0.000 2.374 46 S HA -0.202 4.268 4.470 0.000 0.000 0.227 46 S C 1.945 176.563 174.600 0.031 0.000 1.037 46 S CA 2.150 60.367 58.200 0.028 0.000 1.024 46 S CB -1.009 62.207 63.200 0.027 0.000 0.861 46 S HN 0.782 nan 8.310 nan 0.000 0.456 47 T N 0.805 115.376 114.554 0.028 0.000 2.746 47 T HA -0.025 4.325 4.350 0.000 0.000 0.267 47 T C 1.886 176.613 174.700 0.046 0.000 1.039 47 T CA 1.313 63.431 62.100 0.030 0.000 1.142 47 T CB -0.607 68.274 68.868 0.021 0.000 0.866 47 T HN 0.355 nan 8.240 nan 0.000 0.444 48 A N 1.472 124.320 122.820 0.046 0.000 1.898 48 A HA 0.164 4.485 4.320 0.000 0.000 0.216 48 A C 2.435 180.049 177.584 0.050 0.000 1.181 48 A CA 1.309 53.380 52.037 0.057 0.000 0.620 48 A CB -0.846 18.183 19.000 0.049 0.000 0.819 48 A HN 0.586 nan 8.150 nan 0.000 0.442 49 I N -0.947 119.646 120.570 0.039 0.000 2.208 49 I HA -0.287 3.883 4.170 0.000 0.000 0.245 49 I C 2.821 178.957 176.117 0.032 0.000 1.097 49 I CA 1.478 62.795 61.300 0.029 0.000 1.363 49 I CB -0.289 37.727 38.000 0.027 0.000 1.051 49 I HN 0.287 nan 8.210 nan 0.000 0.413 50 R N 0.148 120.674 120.500 0.042 0.000 2.092 50 R HA -0.170 4.170 4.340 0.000 0.000 0.231 50 R C 2.274 178.616 176.300 0.070 0.000 1.119 50 R CA 1.305 57.436 56.100 0.052 0.000 0.970 50 R CB -0.190 30.142 30.300 0.054 0.000 0.864 50 R HN 0.415 nan 8.270 nan 0.000 0.440 51 E N 0.795 121.047 120.200 0.087 0.000 2.028 51 E HA -0.174 4.176 4.350 0.000 0.000 0.191 51 E C 1.949 178.598 176.600 0.081 0.000 0.988 51 E CA 1.085 57.562 56.400 0.128 0.000 0.799 51 E CB 0.013 29.816 29.700 0.171 0.000 0.755 51 E HN 0.225 nan 8.360 nan 0.000 0.447 52 I N 0.402 121.004 120.570 0.053 0.000 2.099 52 I HA -0.284 3.886 4.170 0.000 0.000 0.239 52 I C 2.756 178.860 176.117 -0.021 0.000 1.066 52 I CA 1.095 62.393 61.300 -0.003 0.000 1.324 52 I CB -0.476 37.512 38.000 -0.021 0.000 1.037 52 I HN 0.105 nan 8.210 nan 0.000 0.401 53 S N 0.672 116.368 115.700 -0.008 0.000 2.374 53 S HA -0.153 4.317 4.470 0.000 0.000 0.227 53 S C 1.974 176.564 174.600 -0.016 0.000 1.037 53 S CA 1.565 59.758 58.200 -0.013 0.000 1.024 53 S CB -0.269 62.931 63.200 0.001 0.000 0.861 53 S HN 0.290 nan 8.310 nan 0.000 0.456 54 L N 0.264 121.484 121.223 -0.006 0.000 2.162 54 L HA 0.116 4.456 4.340 0.000 0.000 0.205 54 L C 2.273 179.092 176.870 -0.086 0.000 1.086 54 L CA 0.570 55.402 54.840 -0.014 0.000 0.778 54 L CB -0.366 41.721 42.059 0.046 0.000 0.928 54 L HN 0.271 nan 8.230 nan 0.000 0.446 55 L N -0.140 121.004 121.223 -0.132 0.000 2.141 55 L HA -0.178 4.162 4.340 0.000 0.000 0.209 55 L C 2.544 179.340 176.870 -0.124 0.000 1.094 55 L CA 1.124 55.841 54.840 -0.205 0.000 0.763 55 L CB -0.377 41.580 42.059 -0.170 0.000 0.908 55 L HN 0.215 nan 8.230 nan 0.000 0.437 56 K N -0.027 120.320 120.400 -0.087 0.000 2.218 56 K HA -0.214 4.106 4.320 0.000 0.000 0.205 56 K C 1.803 178.371 176.600 -0.054 0.000 1.046 56 K CA 1.404 57.649 56.287 -0.071 0.000 0.933 56 K CB -0.026 32.438 32.500 -0.059 0.000 0.728 56 K HN 0.475 nan 8.250 nan 0.000 0.454 57 E N 0.228 120.397 120.200 -0.052 0.000 2.190 57 E HA 0.006 4.356 4.350 0.000 0.000 0.191 57 E C 0.273 176.850 176.600 -0.039 0.000 0.978 57 E CA 0.190 56.569 56.400 -0.036 0.000 0.839 57 E CB 0.233 29.918 29.700 -0.026 0.000 0.787 57 E HN 0.171 nan 8.360 nan 0.000 0.473 58 L N 2.970 124.164 121.223 -0.049 0.000 2.399 58 L HA 0.155 4.495 4.340 0.000 0.000 0.257 58 L C -0.047 176.809 176.870 -0.023 0.000 1.236 58 L CA -0.468 54.394 54.840 0.037 0.000 1.144 58 L CB -0.443 41.589 42.059 -0.045 0.000 1.379 58 L HN -0.063 nan 8.230 nan 0.000 0.414 59 N N 2.415 121.111 118.700 -0.006 0.000 2.500 59 N HA 0.185 4.925 4.740 0.000 0.000 0.236 59 N C -1.011 174.294 175.510 -0.342 0.000 1.022 59 N CA 0.038 53.016 53.050 -0.121 0.000 0.935 59 N CB 0.296 38.746 38.487 -0.063 0.000 1.147 59 N HN 0.365 nan 8.380 nan 0.000 0.512 60 H N 3.426 122.178 119.070 -0.530 0.000 2.996 60 H HA 0.288 4.844 4.556 0.000 0.000 0.368 60 H C -2.156 172.953 175.328 -0.364 0.000 1.185 60 H CA -1.433 54.197 56.048 -0.697 0.000 1.160 60 H CB 2.562 31.611 29.762 -1.189 0.000 1.820 60 H HN 0.307 nan 8.280 nan 0.000 0.547 61 P HA -0.084 nan 4.420 nan 0.000 0.218 61 P C 0.135 177.380 177.300 -0.091 0.000 1.148 61 P CA 1.210 64.132 63.100 -0.297 0.000 0.822 61 P CB 0.441 31.926 31.700 -0.357 0.000 0.784 62 N N -0.834 117.947 118.700 0.136 0.000 2.268 62 N HA 0.202 4.942 4.740 0.000 0.000 0.204 62 N C 0.131 175.667 175.510 0.044 0.000 1.124 62 N CA -0.049 53.058 53.050 0.096 0.000 0.838 62 N CB 0.048 38.592 38.487 0.095 0.000 0.994 62 N HN 0.191 nan 8.380 nan 0.000 0.489 63 I N 0.763 121.356 120.570 0.039 0.000 2.436 63 I HA 0.236 4.406 4.170 0.000 0.000 0.289 63 I C -0.272 175.845 176.117 -0.001 0.000 1.010 63 I CA -1.136 60.179 61.300 0.026 0.000 1.098 63 I CB 2.174 40.159 38.000 -0.025 0.000 1.266 63 I HN -0.253 nan 8.210 nan 0.000 0.434 64 V N 6.608 126.542 119.914 0.033 0.000 2.540 64 V HA 0.001 4.121 4.120 0.000 0.000 0.297 64 V C 0.592 176.742 176.094 0.092 0.000 1.024 64 V CA -0.190 62.133 62.300 0.040 0.000 1.105 64 V CB -0.024 31.808 31.823 0.016 0.000 0.938 64 V HN 0.631 nan 8.190 nan 0.000 0.482 65 K N 4.409 124.858 120.400 0.082 0.000 2.339 65 K HA 0.257 4.577 4.320 0.000 0.000 0.286 65 K C -0.346 176.321 176.600 0.113 0.000 1.050 65 K CA -0.601 55.719 56.287 0.055 0.000 0.956 65 K CB 0.820 33.320 32.500 0.001 0.000 0.990 65 K HN 0.457 nan 8.250 nan 0.000 0.475 66 L N 5.534 126.746 121.223 -0.019 0.000 2.342 66 L HA 0.067 4.407 4.340 0.000 0.000 0.285 66 L C 0.483 177.212 176.870 -0.235 0.000 1.095 66 L CA 0.480 55.121 54.840 -0.332 0.000 0.843 66 L CB 0.148 41.996 42.059 -0.350 0.000 1.201 66 L HN 0.712 nan 8.230 nan 0.000 0.445 67 L N 2.823 123.908 121.223 -0.231 0.000 2.162 67 L HA 0.257 4.598 4.340 0.000 0.000 0.205 67 L C 0.181 176.987 176.870 -0.107 0.000 1.086 67 L CA 0.489 55.263 54.840 -0.110 0.000 0.778 67 L CB -0.074 41.961 42.059 -0.039 0.000 0.928 67 L HN 0.651 nan 8.230 nan 0.000 0.446 68 D N -2.121 118.180 120.400 -0.164 0.000 2.623 68 D HA 0.365 5.005 4.640 0.000 0.000 0.241 68 D C -1.469 174.745 176.300 -0.144 0.000 1.241 68 D CA -0.216 53.719 54.000 -0.108 0.000 0.788 68 D CB 2.661 43.449 40.800 -0.019 0.000 1.413 68 D HN -0.355 nan 8.370 nan 0.000 0.429 69 V N 2.798 122.663 119.914 -0.081 0.000 2.409 69 V HA 0.466 4.586 4.120 0.000 0.000 0.290 69 V C -0.054 176.055 176.094 0.025 0.000 1.017 69 V CA -0.579 61.692 62.300 -0.049 0.000 0.841 69 V CB 1.275 33.057 31.823 -0.068 0.000 1.003 69 V HN 0.445 nan 8.190 nan 0.000 0.426 70 I N 4.447 125.065 120.570 0.079 0.000 2.304 70 I HA 0.355 4.525 4.170 0.000 0.000 0.291 70 I C -0.237 176.008 176.117 0.214 0.000 1.018 70 I CA -0.340 61.040 61.300 0.133 0.000 1.260 70 I CB 0.760 38.827 38.000 0.112 0.000 1.390 70 I HN 0.572 nan 8.210 nan 0.000 0.475 71 H N 5.325 124.429 119.070 0.057 0.000 2.597 71 H HA 0.473 5.029 4.556 0.000 0.000 0.303 71 H C -0.017 175.343 175.328 0.053 0.000 1.057 71 H CA -0.383 55.694 56.048 0.048 0.000 1.261 71 H CB 0.731 30.508 29.762 0.026 0.000 1.397 71 H HN 0.725 nan 8.280 nan 0.000 0.461 72 T N 0.178 114.695 114.554 -0.062 0.000 2.633 72 T HA 0.233 4.583 4.350 0.000 0.000 0.262 72 T C 1.047 175.671 174.700 -0.127 0.000 0.920 72 T CA -0.631 61.437 62.100 -0.052 0.000 1.062 72 T CB 1.285 70.177 68.868 0.041 0.000 1.390 72 T HN 0.374 nan 8.240 nan 0.000 0.549 73 E N 1.220 121.385 120.200 -0.059 0.000 2.001 73 E HA 0.006 4.356 4.350 0.000 0.000 0.193 73 E C 2.105 178.669 176.600 -0.059 0.000 0.994 73 E CA 2.399 58.764 56.400 -0.058 0.000 0.815 73 E CB -0.960 28.725 29.700 -0.025 0.000 0.770 73 E HN 0.805 nan 8.360 nan 0.000 0.453 74 N N -0.372 118.309 118.700 -0.031 0.000 2.184 74 N HA 0.233 4.973 4.740 0.000 0.000 0.206 74 N C -0.174 175.314 175.510 -0.038 0.000 1.151 74 N CA -0.010 53.022 53.050 -0.030 0.000 0.878 74 N CB 0.179 38.658 38.487 -0.014 0.000 1.014 74 N HN 0.024 nan 8.380 nan 0.000 0.512 75 K N -0.181 120.200 120.400 -0.032 0.000 2.498 75 K HA 0.614 4.935 4.320 0.000 0.000 0.254 75 K C -1.969 174.584 176.600 -0.079 0.000 0.933 75 K CA -0.663 55.572 56.287 -0.086 0.000 0.806 75 K CB 2.840 35.310 32.500 -0.050 0.000 1.301 75 K HN 0.131 nan 8.250 nan 0.000 0.432 76 L N 3.218 124.332 121.223 -0.181 0.000 2.325 76 L HA 0.479 4.819 4.340 0.000 0.000 0.281 76 L C -1.824 174.928 176.870 -0.197 0.000 1.004 76 L CA -0.297 54.502 54.840 -0.070 0.000 0.823 76 L CB 0.704 42.763 42.059 0.001 0.000 1.236 76 L HN 0.511 nan 8.230 nan 0.000 0.415 77 Y N 5.219 125.525 120.300 0.010 0.000 2.364 77 Y HA 0.605 5.155 4.550 0.000 0.000 0.340 77 Y C -0.526 175.343 175.900 -0.052 0.000 0.975 77 Y CA -0.718 57.367 58.100 -0.026 0.000 1.089 77 Y CB 1.750 40.164 38.460 -0.076 0.000 1.192 77 Y HN 0.357 nan 8.280 nan 0.000 0.454 78 L N 4.714 125.992 121.223 0.092 0.000 2.298 78 L HA 0.563 4.903 4.340 0.000 0.000 0.284 78 L C -0.828 175.958 176.870 -0.139 0.000 1.013 78 L CA -1.103 53.699 54.840 -0.064 0.000 0.824 78 L CB 1.107 43.156 42.059 -0.016 0.000 1.221 78 L HN 0.305 nan 8.230 nan 0.000 0.418 79 V N 3.553 123.291 119.914 -0.293 0.000 2.432 79 V HA 0.393 4.513 4.120 0.000 0.000 0.275 79 V C -0.242 175.630 176.094 -0.371 0.000 1.043 79 V CA -0.045 62.098 62.300 -0.262 0.000 0.925 79 V CB 0.944 32.620 31.823 -0.246 0.000 0.985 79 V HN 0.388 nan 8.190 nan 0.000 0.466 80 F N 2.045 121.993 119.950 -0.003 0.000 2.579 80 F HA 0.478 5.005 4.527 0.000 0.000 0.324 80 F C 0.550 176.378 175.800 0.047 0.000 1.058 80 F CA -1.111 56.901 58.000 0.020 0.000 0.944 80 F CB 1.599 40.617 39.000 0.030 0.000 1.245 80 F HN 0.655 nan 8.300 nan 0.000 0.477 81 E N 1.061 121.413 120.200 0.253 0.000 2.418 81 E HA 0.133 4.483 4.350 0.000 0.000 0.261 81 E C -1.310 175.407 176.600 0.195 0.000 1.070 81 E CA -0.250 56.255 56.400 0.175 0.000 0.931 81 E CB 0.766 30.521 29.700 0.093 0.000 0.954 81 E HN 0.431 nan 8.360 nan 0.000 0.439 82 F N 3.021 122.975 119.950 0.007 0.000 2.420 82 F HA 0.443 4.970 4.527 0.000 0.000 0.342 82 F C -1.328 174.378 175.800 -0.156 0.000 1.113 82 F CA -0.823 57.154 58.000 -0.038 0.000 1.059 82 F CB 0.692 39.687 39.000 -0.009 0.000 1.128 82 F HN 0.430 nan 8.300 nan 0.000 0.475 83 L N 4.967 125.629 121.223 -0.934 0.000 2.271 83 L HA 0.409 4.749 4.340 0.000 0.000 0.265 83 L C 0.588 176.693 176.870 -1.276 0.000 1.013 83 L CA -0.438 53.823 54.840 -0.965 0.000 0.820 83 L CB 1.712 43.458 42.059 -0.522 0.000 1.352 83 L HN 0.689 nan 8.230 nan 0.000 0.443 84 H N -1.353 117.408 119.070 -0.515 0.000 2.431 84 H HA 0.132 4.688 4.556 0.000 0.000 0.295 84 H C -0.195 174.993 175.328 -0.234 0.000 1.038 84 H CA 0.594 56.439 56.048 -0.339 0.000 1.360 84 H CB 0.406 30.084 29.762 -0.139 0.000 1.433 84 H HN 0.528 nan 8.280 nan 0.000 0.536 85 Q N 0.403 120.129 119.800 -0.123 0.000 2.832 85 Q HA 0.148 4.488 4.340 0.000 0.000 0.322 85 Q C -1.644 174.286 176.000 -0.117 0.000 0.842 85 Q CA -1.081 54.668 55.803 -0.089 0.000 0.780 85 Q CB 1.660 30.394 28.738 -0.007 0.000 1.411 85 Q HN 0.183 nan 8.270 nan 0.000 0.490 86 D N 0.387 120.745 120.400 -0.071 0.000 2.277 86 D HA 0.141 4.781 4.640 0.000 0.000 0.250 86 D C 0.683 176.972 176.300 -0.019 0.000 1.032 86 D CA -0.607 53.348 54.000 -0.075 0.000 0.947 86 D CB 1.948 42.709 40.800 -0.065 0.000 1.159 86 D HN 0.497 nan 8.370 nan 0.000 0.460 87 L N 1.409 122.609 121.223 -0.040 0.000 2.083 87 L HA -0.185 4.155 4.340 0.000 0.000 0.209 87 L C 2.353 179.291 176.870 0.113 0.000 1.083 87 L CA 1.923 56.790 54.840 0.045 0.000 0.752 87 L CB -0.957 41.084 42.059 -0.030 0.000 0.899 87 L HN 0.543 nan 8.230 nan 0.000 0.433 88 K N 0.190 120.619 120.400 0.049 0.000 2.032 88 K HA -0.255 4.065 4.320 0.000 0.000 0.209 88 K C 2.250 178.891 176.600 0.068 0.000 1.048 88 K CA 2.030 58.351 56.287 0.057 0.000 0.927 88 K CB -0.424 32.094 32.500 0.030 0.000 0.712 88 K HN 0.307 nan 8.250 nan 0.000 0.441 89 K N -0.979 119.463 120.400 0.070 0.000 2.148 89 K HA -0.120 4.200 4.320 0.000 0.000 0.204 89 K C 2.013 178.686 176.600 0.121 0.000 1.050 89 K CA 1.249 57.581 56.287 0.074 0.000 0.942 89 K CB -0.236 32.299 32.500 0.059 0.000 0.724 89 K HN 0.245 nan 8.250 nan 0.000 0.446 90 F N 1.338 121.292 119.950 0.007 0.000 2.206 90 F HA -0.077 4.450 4.527 0.000 0.000 0.298 90 F C 1.954 177.782 175.800 0.047 0.000 1.090 90 F CA 1.208 59.224 58.000 0.026 0.000 1.323 90 F CB -0.138 38.890 39.000 0.045 0.000 1.028 90 F HN -0.055 nan 8.300 nan 0.000 0.492 91 M N 0.084 119.648 119.600 -0.060 0.000 2.117 91 M HA -0.226 4.254 4.480 0.000 0.000 0.262 91 M C 1.729 177.955 176.300 -0.124 0.000 1.065 91 M CA 1.951 57.171 55.300 -0.134 0.000 1.114 91 M CB -0.518 32.087 32.600 0.008 0.000 1.361 91 M HN -0.006 nan 8.290 nan 0.000 0.408 92 D N 0.353 120.723 120.400 -0.050 0.000 2.144 92 D HA -0.104 4.536 4.640 0.000 0.000 0.199 92 D C 1.915 178.182 176.300 -0.055 0.000 0.984 92 D CA 1.636 55.617 54.000 -0.031 0.000 0.834 92 D CB -0.208 40.595 40.800 0.004 0.000 0.955 92 D HN 0.362 nan 8.370 nan 0.000 0.465 93 A N 0.028 122.804 122.820 -0.074 0.000 2.014 93 A HA -0.058 4.262 4.320 0.000 0.000 0.218 93 A C 2.292 179.805 177.584 -0.120 0.000 1.163 93 A CA 1.216 53.213 52.037 -0.066 0.000 0.652 93 A CB -0.193 18.794 19.000 -0.022 0.000 0.808 93 A HN 0.120 nan 8.150 nan 0.000 0.449 94 S N -0.357 115.192 115.700 -0.251 0.000 2.496 94 S HA 0.192 4.662 4.470 0.000 0.000 0.224 94 S C 2.181 176.699 174.600 -0.135 0.000 0.996 94 S CA 0.635 58.684 58.200 -0.251 0.000 0.927 94 S CB -0.266 62.660 63.200 -0.456 0.000 0.774 94 S HN 0.793 nan 8.310 nan 0.000 0.524 95 A N 1.995 124.752 122.820 -0.106 0.000 1.935 95 A HA -0.262 4.058 4.320 0.000 0.000 0.224 95 A C 2.072 179.625 177.584 -0.052 0.000 1.324 95 A CA 2.200 54.197 52.037 -0.067 0.000 0.686 95 A CB -0.990 17.983 19.000 -0.044 0.000 0.837 95 A HN 0.489 nan 8.150 nan 0.000 0.481 96 L N -1.743 119.455 121.223 -0.042 0.000 2.023 96 L HA -0.023 4.317 4.340 0.000 0.000 0.205 96 L C 2.614 179.465 176.870 -0.031 0.000 1.073 96 L CA 2.960 57.782 54.840 -0.030 0.000 0.745 96 L CB -0.876 41.172 42.059 -0.018 0.000 0.900 96 L HN 0.410 nan 8.230 nan 0.000 0.435 97 T N -0.940 113.595 114.554 -0.032 0.000 2.896 97 T HA 0.309 4.659 4.350 0.000 0.000 0.263 97 T C 0.788 175.468 174.700 -0.034 0.000 1.050 97 T CA 0.885 62.969 62.100 -0.026 0.000 1.140 97 T CB -0.604 68.258 68.868 -0.010 0.000 0.877 97 T HN 0.849 nan 8.240 nan 0.000 0.457 98 G N 0.565 109.331 108.800 -0.057 0.000 2.719 98 G HA2 -0.116 3.844 3.960 0.000 0.000 0.686 98 G HA3 -0.116 3.844 3.960 0.000 0.000 0.686 98 G C -0.620 174.247 174.900 -0.055 0.000 1.201 98 G CA -0.527 44.538 45.100 -0.059 0.000 0.768 98 G HN 0.551 nan 8.290 nan 0.000 0.629 99 I N 2.850 123.389 120.570 -0.052 0.000 2.379 99 I HA 0.207 4.377 4.170 0.000 0.000 0.290 99 I C -1.563 174.580 176.117 0.043 0.000 1.063 99 I CA -1.614 59.692 61.300 0.011 0.000 1.351 99 I CB 0.957 38.999 38.000 0.071 0.000 1.410 99 I HN 0.221 nan 8.210 nan 0.000 0.505 100 P HA 0.032 nan 4.420 nan 0.000 0.265 100 P C 0.794 178.120 177.300 0.043 0.000 1.193 100 P CA -0.063 63.058 63.100 0.035 0.000 0.765 100 P CB 0.583 32.299 31.700 0.027 0.000 0.823 101 L N 4.934 126.186 121.223 0.048 0.000 2.081 101 L HA -0.174 4.166 4.340 0.000 0.000 0.212 101 L C -0.601 176.304 176.870 0.059 0.000 1.080 101 L CA 1.913 56.802 54.840 0.082 0.000 0.754 101 L CB -2.013 40.095 42.059 0.082 0.000 0.893 101 L HN 0.437 nan 8.230 nan 0.000 0.433 102 P HA -0.195 nan 4.420 nan 0.000 0.216 102 P C 1.799 179.070 177.300 -0.048 0.000 1.150 102 P CA 1.146 64.227 63.100 -0.033 0.000 0.837 102 P CB 0.070 31.746 31.700 -0.041 0.000 0.786 103 L N -1.116 120.064 121.223 -0.071 0.000 2.156 103 L HA -0.036 4.304 4.340 0.000 0.000 0.208 103 L C 2.156 178.889 176.870 -0.229 0.000 1.095 103 L CA 1.417 56.123 54.840 -0.223 0.000 0.770 103 L CB -0.999 40.922 42.059 -0.231 0.000 0.914 103 L HN -0.147 nan 8.230 nan 0.000 0.439 104 I N -0.510 120.073 120.570 0.021 0.000 2.142 104 I HA -0.349 3.821 4.170 0.000 0.000 0.240 104 I C 2.548 178.833 176.117 0.281 0.000 1.078 104 I CA 1.573 63.004 61.300 0.217 0.000 1.343 104 I CB -0.405 37.785 38.000 0.316 0.000 1.046 104 I HN 0.255 nan 8.210 nan 0.000 0.405 105 K N 0.423 120.965 120.400 0.238 0.000 2.032 105 K HA -0.244 4.076 4.320 0.000 0.000 0.209 105 K C 2.394 179.167 176.600 0.288 0.000 1.048 105 K CA 1.986 58.428 56.287 0.259 0.000 0.927 105 K CB -0.168 32.309 32.500 -0.038 0.000 0.712 105 K HN 0.140 nan 8.250 nan 0.000 0.441 106 S N -0.611 115.160 115.700 0.119 0.000 2.368 106 S HA -0.155 4.315 4.470 0.000 0.000 0.225 106 S C 1.898 176.661 174.600 0.272 0.000 1.030 106 S CA 1.091 59.365 58.200 0.122 0.000 0.999 106 S CB -0.325 62.862 63.200 -0.022 0.000 0.844 106 S HN 0.355 nan 8.310 nan 0.000 0.459 107 Y N 1.067 121.456 120.300 0.148 0.000 2.163 107 Y HA 0.017 4.567 4.550 0.000 0.000 0.288 107 Y C 2.286 178.244 175.900 0.097 0.000 1.136 107 Y CA 0.541 58.705 58.100 0.107 0.000 1.147 107 Y CB -1.313 37.215 38.460 0.113 0.000 0.987 107 Y HN 0.280 nan 8.280 nan 0.000 0.509 108 L N -0.717 120.698 121.223 0.320 0.000 2.042 108 L HA -0.224 4.116 4.340 0.000 0.000 0.210 108 L C 2.284 179.211 176.870 0.095 0.000 1.076 108 L CA 1.521 56.477 54.840 0.195 0.000 0.749 108 L CB -1.203 40.942 42.059 0.143 0.000 0.893 108 L HN 0.140 nan 8.230 nan 0.000 0.432 109 F N 0.272 120.153 119.950 -0.114 0.000 2.091 109 F HA -0.305 4.222 4.527 0.000 0.000 0.299 109 F C 2.495 178.135 175.800 -0.267 0.000 1.103 109 F CA 2.226 59.892 58.000 -0.557 0.000 1.228 109 F CB -0.413 38.291 39.000 -0.493 0.000 0.984 109 F HN 0.247 nan 8.300 nan 0.000 0.477 110 Q N 0.045 119.815 119.800 -0.050 0.000 2.050 110 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 110 Q C 2.394 178.312 176.000 -0.137 0.000 0.980 110 Q CA 1.967 57.716 55.803 -0.091 0.000 0.840 110 Q CB -0.422 28.354 28.738 0.063 0.000 0.898 110 Q HN 0.464 nan 8.270 nan 0.000 0.424 111 L N 0.404 121.573 121.223 -0.090 0.000 2.042 111 L HA -0.236 4.105 4.340 0.000 0.000 0.210 111 L C 2.344 179.118 176.870 -0.159 0.000 1.076 111 L CA 1.023 55.795 54.840 -0.114 0.000 0.749 111 L CB -0.422 41.590 42.059 -0.078 0.000 0.893 111 L HN 0.265 nan 8.230 nan 0.000 0.432 112 L N -0.906 120.203 121.223 -0.189 0.000 2.131 112 L HA -0.243 4.097 4.340 0.000 0.000 0.210 112 L C 2.664 179.381 176.870 -0.257 0.000 1.092 112 L CA 1.157 55.873 54.840 -0.207 0.000 0.759 112 L CB -0.294 41.631 42.059 -0.223 0.000 0.903 112 L HN 0.347 nan 8.230 nan 0.000 0.435 113 Q N -0.734 118.861 119.800 -0.341 0.000 2.079 113 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 113 Q C 2.275 178.090 176.000 -0.309 0.000 0.974 113 Q CA 1.430 57.057 55.803 -0.293 0.000 0.840 113 Q CB -0.330 28.238 28.738 -0.283 0.000 0.898 113 Q HN 0.577 nan 8.270 nan 0.000 0.430 114 G N 0.778 109.404 108.800 -0.291 0.000 2.446 114 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 114 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 114 G C 1.316 176.094 174.900 -0.205 0.000 1.168 114 G CA 0.666 45.576 45.100 -0.316 0.000 0.771 114 G HN 0.234 nan 8.290 nan 0.000 0.551 115 L N 1.216 122.314 121.223 -0.209 0.000 2.056 115 L HA 0.175 4.515 4.340 0.000 0.000 0.207 115 L C 3.148 179.801 176.870 -0.362 0.000 1.078 115 L CA 1.918 56.574 54.840 -0.307 0.000 0.749 115 L CB -0.596 41.285 42.059 -0.295 0.000 0.901 115 L HN 0.253 nan 8.230 nan 0.000 0.433 116 A N -1.272 121.437 122.820 -0.185 0.000 1.933 116 A HA -0.275 4.045 4.320 0.000 0.000 0.218 116 A C 2.271 179.862 177.584 0.012 0.000 1.175 116 A CA 1.849 53.850 52.037 -0.060 0.000 0.628 116 A CB -1.087 17.889 19.000 -0.040 0.000 0.814 116 A HN 0.484 nan 8.150 nan 0.000 0.444 117 F N 0.152 120.000 119.950 -0.170 0.000 2.102 117 F HA -0.225 4.302 4.527 0.000 0.000 0.298 117 F C 2.548 178.395 175.800 0.078 0.000 1.105 117 F CA 1.716 59.671 58.000 -0.076 0.000 1.239 117 F CB -0.484 38.274 39.000 -0.404 0.000 0.991 117 F HN 0.307 nan 8.300 nan 0.000 0.474 118 C N -0.114 119.280 119.300 0.156 0.000 2.413 118 C HA -0.225 4.235 4.460 0.000 0.000 0.276 118 C C 2.685 177.827 174.990 0.253 0.000 1.236 118 C CA 1.723 60.857 59.018 0.192 0.000 1.735 118 C CB -1.668 26.184 27.740 0.186 0.000 2.031 118 C HN 0.547 nan 8.230 nan 0.000 0.474 119 H N 0.487 119.674 119.070 0.195 0.000 2.357 119 H HA -0.098 4.458 4.556 0.000 0.000 0.301 119 H C 2.278 177.693 175.328 0.145 0.000 1.082 119 H CA 1.436 57.646 56.048 0.270 0.000 1.342 119 H CB -0.126 29.770 29.762 0.223 0.000 1.389 119 H HN 0.545 nan 8.280 nan 0.000 0.511 120 S N 0.165 115.941 115.700 0.127 0.000 2.720 120 S HA -0.063 4.407 4.470 0.000 0.000 0.222 120 S C 0.323 174.692 174.600 -0.386 0.000 0.958 120 S CA 0.422 58.562 58.200 -0.099 0.000 0.943 120 S CB -0.324 62.792 63.200 -0.140 0.000 0.779 120 S HN 0.472 nan 8.310 nan 0.000 0.526 121 H N 1.249 120.201 119.070 -0.196 0.000 2.562 121 H HA 0.338 4.895 4.556 0.000 0.000 0.249 121 H C 0.274 175.452 175.328 -0.251 0.000 1.195 121 H CA -0.541 55.361 56.048 -0.242 0.000 0.938 121 H CB 0.256 29.837 29.762 -0.303 0.000 1.891 121 H HN 0.392 nan 8.280 nan 0.000 0.595 122 R N -1.428 118.858 120.500 -0.357 0.000 3.460 122 R HA -0.163 4.177 4.340 0.000 0.000 0.254 122 R C -1.444 174.412 176.300 -0.740 0.000 1.028 122 R CA 0.555 56.035 56.100 -1.032 0.000 0.688 122 R CB -3.217 26.563 30.300 -0.867 0.000 1.062 122 R HN 0.139 nan 8.270 nan 0.000 0.463 123 V N 1.066 120.950 119.914 -0.050 0.000 2.448 123 V HA 0.436 4.557 4.120 0.000 0.000 0.295 123 V C 0.528 176.990 176.094 0.614 0.000 1.025 123 V CA -0.851 61.616 62.300 0.278 0.000 0.859 123 V CB 1.766 33.744 31.823 0.259 0.000 0.988 123 V HN 0.312 nan 8.190 nan 0.000 0.431 124 L N 4.192 125.743 121.223 0.546 0.000 2.289 124 L HA 0.448 4.789 4.340 0.000 0.000 0.285 124 L C 1.347 178.344 176.870 0.211 0.000 1.049 124 L CA -0.518 54.546 54.840 0.373 0.000 0.804 124 L CB 1.217 43.378 42.059 0.170 0.000 1.195 124 L HN 0.757 nan 8.230 nan 0.000 0.428 125 H N 4.588 123.702 119.070 0.074 0.000 2.355 125 H HA 0.039 4.595 4.556 0.000 0.000 0.303 125 H C 0.777 176.001 175.328 -0.173 0.000 1.061 125 H CA 1.339 57.287 56.048 -0.167 0.000 1.368 125 H CB 0.588 30.164 29.762 -0.310 0.000 1.412 125 H HN 0.622 nan 8.280 nan 0.000 0.523 126 R N -0.480 120.037 120.500 0.028 0.000 3.922 126 R HA -0.185 4.155 4.340 0.000 0.000 0.447 126 R C -0.563 175.738 176.300 0.002 0.000 1.035 126 R CA 1.244 57.297 56.100 -0.079 0.000 1.289 126 R CB -1.717 28.414 30.300 -0.282 0.000 1.906 126 R HN 0.353 nan 8.270 nan 0.000 0.540 127 D N 0.374 120.874 120.400 0.167 0.000 3.100 127 D HA 0.256 4.896 4.640 0.000 0.000 0.350 127 D C -0.795 175.591 176.300 0.143 0.000 1.310 127 D CA -0.186 53.887 54.000 0.122 0.000 0.741 127 D CB 0.330 41.126 40.800 -0.007 0.000 1.248 127 D HN 0.090 nan 8.370 nan 0.000 0.527 128 L N 2.227 123.467 121.223 0.028 0.000 2.325 128 L HA 0.378 4.718 4.340 0.000 0.000 0.284 128 L C 0.408 177.115 176.870 -0.272 0.000 1.089 128 L CA 0.053 54.773 54.840 -0.200 0.000 0.836 128 L CB 0.348 42.275 42.059 -0.221 0.000 1.184 128 L HN 0.092 nan 8.230 nan 0.000 0.444 129 K N 2.443 122.642 120.400 -0.335 0.000 2.532 129 K HA 0.499 4.819 4.320 0.000 0.000 0.265 129 K C -2.727 173.666 176.600 -0.344 0.000 0.948 129 K CA -1.839 54.122 56.287 -0.544 0.000 0.842 129 K CB 1.854 34.159 32.500 -0.325 0.000 1.392 129 K HN -0.117 nan 8.250 nan 0.000 0.436 130 P HA -0.244 nan 4.420 nan 0.000 0.220 130 P C 0.664 177.904 177.300 -0.099 0.000 1.144 130 P CA 1.286 64.303 63.100 -0.138 0.000 0.800 130 P CB 0.130 31.811 31.700 -0.031 0.000 0.772 131 Q N -2.221 117.522 119.800 -0.094 0.000 2.403 131 Q HA 0.076 4.416 4.340 0.000 0.000 0.203 131 Q C 0.773 176.715 176.000 -0.097 0.000 0.932 131 Q CA 0.779 56.536 55.803 -0.076 0.000 0.945 131 Q CB -0.617 28.089 28.738 -0.054 0.000 1.045 131 Q HN 0.261 nan 8.270 nan 0.000 0.511 132 N N 0.443 119.068 118.700 -0.124 0.000 2.236 132 N HA 0.242 4.982 4.740 0.000 0.000 0.196 132 N C -0.328 175.085 175.510 -0.161 0.000 1.114 132 N CA 0.125 53.100 53.050 -0.126 0.000 0.859 132 N CB 0.755 39.176 38.487 -0.110 0.000 0.982 132 N HN 0.225 nan 8.380 nan 0.000 0.493 133 L N 1.358 122.477 121.223 -0.174 0.000 2.307 133 L HA 0.504 4.844 4.340 0.000 0.000 0.284 133 L C -0.441 176.315 176.870 -0.191 0.000 1.023 133 L CA -0.526 54.199 54.840 -0.193 0.000 0.810 133 L CB 1.759 43.693 42.059 -0.208 0.000 1.231 133 L HN -0.268 nan 8.230 nan 0.000 0.423 134 L N 4.911 126.011 121.223 -0.205 0.000 2.346 134 L HA 0.659 4.999 4.340 0.000 0.000 0.276 134 L C -0.301 176.412 176.870 -0.261 0.000 1.006 134 L CA -0.678 54.029 54.840 -0.221 0.000 0.817 134 L CB 2.121 44.050 42.059 -0.216 0.000 1.272 134 L HN 0.561 nan 8.230 nan 0.000 0.421 135 I N -0.330 120.079 120.570 -0.269 0.000 2.846 135 I HA 0.677 4.847 4.170 0.000 0.000 0.307 135 I C -0.882 175.128 176.117 -0.178 0.000 1.053 135 I CA -0.716 60.422 61.300 -0.271 0.000 1.050 135 I CB 2.132 39.911 38.000 -0.367 0.000 1.239 135 I HN 0.607 nan 8.210 nan 0.000 0.439 136 N N 0.157 118.809 118.700 -0.081 0.000 2.653 136 N HA 0.381 5.121 4.740 0.000 0.000 0.294 136 N C 0.525 176.123 175.510 0.145 0.000 1.305 136 N CA -0.209 52.927 53.050 0.143 0.000 0.827 136 N CB 0.694 39.203 38.487 0.036 0.000 1.415 136 N HN 0.739 nan 8.380 nan 0.000 0.546 137 T N -3.708 110.963 114.554 0.195 0.000 2.995 137 T HA -0.003 4.347 4.350 0.000 0.000 0.269 137 T C 0.543 175.265 174.700 0.035 0.000 1.091 137 T CA 1.035 63.143 62.100 0.014 0.000 1.128 137 T CB -0.315 68.495 68.868 -0.096 0.000 0.891 137 T HN 0.484 nan 8.240 nan 0.000 0.492 138 E N 1.101 121.342 120.200 0.067 0.000 2.476 138 E HA 0.375 4.725 4.350 0.000 0.000 0.191 138 E C 1.491 178.121 176.600 0.049 0.000 1.064 138 E CA 0.422 56.852 56.400 0.050 0.000 0.866 138 E CB -0.466 29.266 29.700 0.052 0.000 0.952 138 E HN 0.658 nan 8.360 nan 0.000 0.492 139 G N -0.417 108.421 108.800 0.064 0.000 2.141 139 G HA2 -0.245 3.715 3.960 0.000 0.000 0.242 139 G HA3 -0.245 3.715 3.960 0.000 0.000 0.242 139 G C 0.390 175.405 174.900 0.192 0.000 0.982 139 G CA 0.040 45.205 45.100 0.108 0.000 0.662 139 G HN 0.518 nan 8.290 nan 0.000 0.527 140 A N -0.510 122.375 122.820 0.109 0.000 2.293 140 A HA 0.881 5.201 4.320 0.000 0.000 0.302 140 A C -0.039 177.525 177.584 -0.034 0.000 1.119 140 A CA -0.077 51.996 52.037 0.060 0.000 0.823 140 A CB 1.158 20.159 19.000 0.002 0.000 1.097 140 A HN 1.370 nan 8.150 nan 0.000 0.491 141 I N 0.289 120.808 120.570 -0.084 0.000 2.619 141 I HA 0.525 4.695 4.170 0.000 0.000 0.292 141 I C -1.076 174.952 176.117 -0.148 0.000 1.100 141 I CA -0.538 60.619 61.300 -0.239 0.000 1.043 141 I CB 1.863 39.587 38.000 -0.460 0.000 1.239 141 I HN 0.719 nan 8.210 nan 0.000 0.420 142 K N 7.330 127.634 120.400 -0.159 0.000 2.464 142 K HA 0.538 4.858 4.320 0.000 0.000 0.253 142 K C -1.480 175.065 176.600 -0.093 0.000 0.933 142 K CA -0.827 55.401 56.287 -0.098 0.000 0.801 142 K CB 2.523 34.976 32.500 -0.079 0.000 1.271 142 K HN 0.473 nan 8.250 nan 0.000 0.430 143 L N 2.043 123.246 121.223 -0.034 0.000 2.416 143 L HA 0.498 4.838 4.340 0.000 0.000 0.272 143 L C 0.235 177.205 176.870 0.166 0.000 1.161 143 L CA -0.136 54.695 54.840 -0.016 0.000 0.845 143 L CB 0.721 42.795 42.059 0.026 0.000 1.119 143 L HN 0.784 nan 8.230 nan 0.000 0.464 144 A N 1.829 124.699 122.820 0.084 0.000 2.524 144 A HA 0.478 4.798 4.320 0.000 0.000 0.286 144 A C -0.673 177.008 177.584 0.162 0.000 1.203 144 A CA -0.479 51.644 52.037 0.143 0.000 0.736 144 A CB 1.198 20.162 19.000 -0.060 0.000 1.322 144 A HN 0.791 nan 8.150 nan 0.000 0.424 145 D N -1.145 119.302 120.400 0.077 0.000 3.617 145 D HA -0.156 4.484 4.640 0.000 0.000 0.226 145 D C -1.121 175.165 176.300 -0.023 0.000 1.125 145 D CA 0.718 54.733 54.000 0.026 0.000 1.083 145 D CB -0.584 40.191 40.800 -0.041 0.000 0.833 145 D HN 0.414 nan 8.370 nan 0.000 0.399 146 F N 1.139 121.041 119.950 -0.081 0.000 2.916 146 F HA 0.335 4.863 4.527 0.000 0.000 0.294 146 F C 1.976 177.705 175.800 -0.117 0.000 1.189 146 F CA 0.123 58.031 58.000 -0.154 0.000 1.369 146 F CB 0.788 39.772 39.000 -0.027 0.000 0.961 146 F HN 0.336 nan 8.300 nan 0.000 0.508 147 G N -0.368 108.421 108.800 -0.018 0.000 2.464 147 G HA2 -0.060 3.900 3.960 0.000 0.000 0.217 147 G HA3 -0.060 3.900 3.960 0.000 0.000 0.217 147 G C 1.313 176.184 174.900 -0.048 0.000 1.138 147 G CA 0.357 45.453 45.100 -0.007 0.000 0.793 147 G HN 0.402 nan 8.290 nan 0.000 0.539 148 L N 0.627 121.769 121.223 -0.135 0.000 2.728 148 L HA 0.415 4.755 4.340 0.000 0.000 0.238 148 L C 1.457 178.228 176.870 -0.166 0.000 1.143 148 L CA -0.558 54.200 54.840 -0.137 0.000 0.937 148 L CB 0.267 42.235 42.059 -0.151 0.000 1.225 148 L HN 0.153 nan 8.230 nan 0.000 0.507 149 A N 1.017 123.740 122.820 -0.162 0.000 2.466 149 A HA 0.474 4.795 4.320 0.000 0.000 0.238 149 A C 0.146 177.750 177.584 0.033 0.000 1.074 149 A CA 0.282 52.281 52.037 -0.063 0.000 0.774 149 A CB 0.304 19.386 19.000 0.136 0.000 1.015 149 A HN 0.236 nan 8.150 nan 0.000 0.498 150 R N -0.122 120.431 120.500 0.087 0.000 2.626 150 R HA 0.537 4.877 4.340 0.000 0.000 0.274 150 R C -0.856 175.554 176.300 0.183 0.000 1.031 150 R CA -0.328 55.841 56.100 0.114 0.000 0.898 150 R CB 2.078 32.434 30.300 0.094 0.000 1.222 150 R HN 0.923 nan 8.270 nan 0.000 0.455 151 A N 3.170 126.067 122.820 0.129 0.000 2.320 151 A HA 0.421 4.741 4.320 0.000 0.000 0.287 151 A C 0.084 177.742 177.584 0.124 0.000 1.181 151 A CA -0.369 51.709 52.037 0.068 0.000 0.831 151 A CB -0.380 18.627 19.000 0.011 0.000 1.102 151 A HN 0.616 nan 8.150 nan 0.000 0.513 152 F N 1.911 121.889 119.950 0.048 0.000 2.975 152 F HA 0.502 5.029 4.527 0.000 0.000 0.311 152 F C 1.058 176.863 175.800 0.009 0.000 1.239 152 F CA -0.620 57.400 58.000 0.032 0.000 1.282 152 F CB -0.246 38.773 39.000 0.032 0.000 1.071 152 F HN 0.458 nan 8.300 nan 0.000 0.516 153 G N 0.711 109.468 108.800 -0.071 0.000 2.422 153 G HA2 0.032 3.992 3.960 0.000 0.000 0.218 153 G HA3 0.032 3.992 3.960 0.000 0.000 0.218 153 G C 0.559 175.468 174.900 0.014 0.000 1.146 153 G CA 1.116 46.179 45.100 -0.062 0.000 0.769 153 G HN 0.515 nan 8.290 nan 0.000 0.547 154 V N -2.639 117.303 119.914 0.047 0.000 2.667 154 V HA 0.694 4.814 4.120 0.000 0.000 0.308 154 V C -2.753 173.386 176.094 0.074 0.000 1.048 154 V CA -3.107 59.218 62.300 0.041 0.000 0.928 154 V CB 1.933 33.777 31.823 0.034 0.000 1.004 154 V HN -0.089 nan 8.190 nan 0.000 0.444 155 P HA 0.228 nan 4.420 nan 0.000 0.268 155 P C -0.559 176.798 177.300 0.095 0.000 1.205 155 P CA -0.017 63.033 63.100 -0.083 0.000 0.771 155 P CB 0.651 32.009 31.700 -0.569 0.000 0.858 156 V N 2.812 122.864 119.914 0.231 0.000 2.385 156 V HA 0.469 4.590 4.120 0.000 0.000 0.269 156 V C 1.188 177.543 176.094 0.435 0.000 1.043 156 V CA -0.375 62.123 62.300 0.330 0.000 0.906 156 V CB 0.127 32.150 31.823 0.334 0.000 0.995 156 V HN 0.636 nan 8.190 nan 0.000 0.467 157 R N 2.684 123.391 120.500 0.345 0.000 2.543 157 R HA 0.523 4.863 4.340 0.000 0.000 0.277 157 R C 0.595 176.935 176.300 0.067 0.000 1.074 157 R CA 0.121 56.310 56.100 0.149 0.000 1.076 157 R CB -0.211 30.137 30.300 0.080 0.000 0.993 157 R HN 0.916 nan 8.270 nan 0.000 0.459 158 T N -1.787 112.656 114.554 -0.186 0.000 2.897 158 T HA 0.535 4.885 4.350 0.000 0.000 0.294 158 T C 0.705 175.358 174.700 -0.079 0.000 1.004 158 T CA 0.198 62.099 62.100 -0.331 0.000 1.106 158 T CB 0.553 69.053 68.868 -0.612 0.000 0.949 158 T HN 1.074 nan 8.240 nan 0.000 0.520 159 Y N 1.148 121.481 120.300 0.055 0.000 2.411 159 Y HA 0.378 4.929 4.550 0.000 0.000 0.333 159 Y C 2.051 177.955 175.900 0.008 0.000 1.186 159 Y CA -0.778 57.357 58.100 0.058 0.000 1.381 159 Y CB -0.578 37.949 38.460 0.111 0.000 1.273 159 Y HN 1.117 nan 8.280 nan 0.000 0.546 160 T N -0.869 113.684 114.554 -0.002 0.000 2.777 160 T HA 0.106 4.456 4.350 0.000 0.000 0.266 160 T C 0.777 175.477 174.700 0.000 0.000 1.040 160 T CA 1.633 63.725 62.100 -0.013 0.000 1.141 160 T CB -0.968 67.891 68.868 -0.015 0.000 0.868 160 T HN 1.761 nan 8.240 nan 0.000 0.444 161 H N 0.567 119.645 119.070 0.013 0.000 2.741 161 H HA 0.753 5.309 4.556 0.000 0.000 0.282 161 H C 0.304 175.655 175.328 0.038 0.000 1.122 161 H CA -0.495 55.564 56.048 0.019 0.000 1.293 161 H CB -0.624 29.147 29.762 0.015 0.000 1.415 161 H HN 0.795 nan 8.280 nan 0.000 0.472 162 E N 1.314 121.542 120.200 0.046 0.000 2.373 162 E HA 0.555 4.905 4.350 0.000 0.000 0.267 162 E C 0.790 177.431 176.600 0.068 0.000 1.032 162 E CA 0.104 56.554 56.400 0.083 0.000 0.889 162 E CB 0.969 30.726 29.700 0.094 0.000 0.984 162 E HN 1.664 nan 8.360 nan 0.000 0.425 163 V N 1.746 121.707 119.914 0.077 0.000 3.176 163 V HA 0.384 4.504 4.120 0.000 0.000 0.332 163 V C 0.776 176.892 176.094 0.036 0.000 1.414 163 V CA -0.004 62.322 62.300 0.043 0.000 1.133 163 V CB -0.071 31.769 31.823 0.029 0.000 1.088 163 V HN 0.513 nan 8.190 nan 0.000 0.473 164 V N 0.000 119.952 119.914 0.063 0.000 3.264 164 V HA 0.292 4.412 4.120 0.000 0.000 0.304 164 V C 1.184 177.323 176.094 0.075 0.000 1.086 164 V CA -0.280 62.062 62.300 0.070 0.000 1.090 164 V CB 1.076 32.966 31.823 0.111 0.000 1.112 164 V HN 0.461 nan 8.190 nan 0.000 0.472 165 T N 2.069 116.685 114.554 0.104 0.000 2.926 165 T HA 0.105 4.455 4.350 0.000 0.000 0.307 165 T C 0.851 175.632 174.700 0.135 0.000 1.059 165 T CA -0.218 61.947 62.100 0.107 0.000 1.122 165 T CB 0.682 69.683 68.868 0.221 0.000 0.972 165 T HN 0.516 nan 8.240 nan 0.000 0.545 166 L N 1.858 123.123 121.223 0.071 0.000 2.023 166 L HA 0.088 4.428 4.340 0.000 0.000 0.205 166 L C 1.863 178.885 176.870 0.254 0.000 1.073 166 L CA 1.668 56.587 54.840 0.133 0.000 0.745 166 L CB -0.972 41.154 42.059 0.111 0.000 0.900 166 L HN 0.739 nan 8.230 nan 0.000 0.435 167 W N -0.704 120.553 121.300 -0.072 0.000 2.350 167 W HA -0.201 4.460 4.660 0.000 0.000 0.289 167 W C 1.912 178.264 176.519 -0.277 0.000 1.215 167 W CA 0.889 58.073 57.345 -0.268 0.000 1.236 167 W CB -1.143 27.963 29.460 -0.590 0.000 1.130 167 W HN 0.246 nan 8.180 nan 0.000 0.541 168 Y N -0.899 119.648 120.300 0.412 0.000 2.607 168 Y HA 0.281 4.831 4.550 0.000 0.000 0.266 168 Y C 1.133 177.283 175.900 0.416 0.000 1.178 168 Y CA -0.658 57.668 58.100 0.378 0.000 1.226 168 Y CB -0.501 38.113 38.460 0.257 0.000 1.144 168 Y HN -0.328 nan 8.280 nan 0.000 0.528 169 R N 1.520 122.268 120.500 0.415 0.000 2.390 169 R HA 0.601 4.941 4.340 0.000 0.000 0.291 169 R C 0.130 176.455 176.300 0.042 0.000 1.070 169 R CA -0.292 55.955 56.100 0.246 0.000 1.014 169 R CB 0.570 30.958 30.300 0.146 0.000 1.007 169 R HN 0.250 nan 8.270 nan 0.000 0.466 170 A N 5.651 128.340 122.820 -0.218 0.000 2.386 170 A HA 0.245 4.566 4.320 0.000 0.000 0.248 170 A C -1.641 175.562 177.584 -0.635 0.000 1.082 170 A CA -1.300 50.170 52.037 -0.946 0.000 0.789 170 A CB 0.210 18.916 19.000 -0.489 0.000 1.025 170 A HN 0.713 nan 8.150 nan 0.000 0.490 171 P HA -0.118 nan 4.420 nan 0.000 0.221 171 P C 0.546 177.903 177.300 0.095 0.000 1.150 171 P CA 1.237 64.193 63.100 -0.239 0.000 0.800 171 P CB 0.173 31.835 31.700 -0.064 0.000 0.787 172 E N 0.464 120.725 120.200 0.103 0.000 2.077 172 E HA -0.138 4.212 4.350 0.000 0.000 0.193 172 E C 2.174 178.840 176.600 0.109 0.000 0.989 172 E CA 1.083 57.655 56.400 0.286 0.000 0.800 172 E CB -1.058 28.771 29.700 0.216 0.000 0.746 172 E HN 0.277 nan 8.360 nan 0.000 0.452 173 I N 0.642 121.224 120.570 0.021 0.000 2.179 173 I HA -0.257 3.913 4.170 0.000 0.000 0.242 173 I C 2.167 178.282 176.117 -0.002 0.000 1.088 173 I CA 1.026 62.320 61.300 -0.010 0.000 1.357 173 I CB -0.284 37.742 38.000 0.044 0.000 1.051 173 I HN 0.065 nan 8.210 nan 0.000 0.409 174 L N 0.045 121.269 121.223 0.001 0.000 2.131 174 L HA -0.180 4.160 4.340 0.000 0.000 0.210 174 L C 2.131 179.025 176.870 0.039 0.000 1.092 174 L CA 1.190 56.029 54.840 -0.002 0.000 0.759 174 L CB -0.378 41.650 42.059 -0.051 0.000 0.903 174 L HN 0.281 nan 8.230 nan 0.000 0.435 175 L N -0.603 120.670 121.223 0.084 0.000 2.592 175 L HA 0.200 4.541 4.340 0.000 0.000 0.227 175 L C 1.263 178.166 176.870 0.055 0.000 1.127 175 L CA 0.423 55.334 54.840 0.119 0.000 0.884 175 L CB -0.153 42.000 42.059 0.156 0.000 1.065 175 L HN 0.408 nan 8.230 nan 0.000 0.457 176 G N 0.314 109.123 108.800 0.015 0.000 2.149 176 G HA2 -0.285 3.675 3.960 0.000 0.000 0.235 176 G HA3 -0.285 3.675 3.960 0.000 0.000 0.235 176 G C 0.410 175.271 174.900 -0.064 0.000 1.018 176 G CA -0.069 45.012 45.100 -0.032 0.000 0.728 176 G HN 0.442 nan 8.290 nan 0.000 0.508 177 C N -0.919 118.351 119.300 -0.050 0.000 2.703 177 C HA 0.599 5.059 4.460 0.000 0.000 0.411 177 C C 2.052 176.944 174.990 -0.162 0.000 1.290 177 C CA 0.379 59.359 59.018 -0.063 0.000 2.054 177 C CB 0.992 28.745 27.740 0.023 0.000 2.732 177 C HN 0.606 nan 8.230 nan 0.000 0.650 178 K N 0.777 121.047 120.400 -0.216 0.000 2.057 178 K HA -0.031 4.289 4.320 0.000 0.000 0.206 178 K C -0.156 176.111 176.600 -0.555 0.000 1.050 178 K CA 1.258 57.281 56.287 -0.441 0.000 0.935 178 K CB -0.064 32.066 32.500 -0.617 0.000 0.715 178 K HN 0.804 nan 8.250 nan 0.000 0.439 179 Y N -0.716 119.527 120.300 -0.095 0.000 2.446 179 Y HA 0.260 4.810 4.550 0.000 0.000 0.338 179 Y C -0.147 175.680 175.900 -0.120 0.000 1.055 179 Y CA -1.338 56.709 58.100 -0.087 0.000 1.101 179 Y CB 0.717 39.171 38.460 -0.010 0.000 1.221 179 Y HN -0.108 nan 8.280 nan 0.000 0.460 180 Y N 0.669 121.061 120.300 0.153 0.000 2.279 180 Y HA 0.368 4.918 4.550 0.000 0.000 0.350 180 Y C 0.805 176.690 175.900 -0.026 0.000 1.288 180 Y CA 0.257 58.386 58.100 0.049 0.000 1.547 180 Y CB 0.803 39.280 38.460 0.028 0.000 1.381 180 Y HN 0.538 nan 8.280 nan 0.000 0.630 181 S N -1.678 114.079 115.700 0.095 0.000 2.547 181 S HA 0.234 4.704 4.470 0.000 0.000 0.270 181 S C 0.529 174.983 174.600 -0.244 0.000 1.150 181 S CA -0.177 57.952 58.200 -0.118 0.000 0.850 181 S CB 0.678 63.855 63.200 -0.038 0.000 1.118 181 S HN 0.762 nan 8.310 nan 0.000 0.461 182 T N 1.688 115.958 114.554 -0.473 0.000 2.737 182 T HA -0.132 4.219 4.350 0.000 0.000 0.269 182 T C 2.056 176.611 174.700 -0.242 0.000 1.040 182 T CA 1.744 63.468 62.100 -0.625 0.000 1.142 182 T CB -1.072 67.344 68.868 -0.753 0.000 0.861 182 T HN 1.054 nan 8.240 nan 0.000 0.456 183 A N 1.778 124.534 122.820 -0.106 0.000 2.032 183 A HA -0.007 4.313 4.320 0.000 0.000 0.221 183 A C 2.731 180.382 177.584 0.112 0.000 1.165 183 A CA 1.899 53.951 52.037 0.025 0.000 0.645 183 A CB -1.180 17.828 19.000 0.014 0.000 0.807 183 A HN 0.856 nan 8.150 nan 0.000 0.453 184 V N -2.241 117.728 119.914 0.092 0.000 2.515 184 V HA -0.169 3.951 4.120 0.000 0.000 0.250 184 V C 1.706 177.936 176.094 0.227 0.000 1.058 184 V CA 2.461 64.857 62.300 0.161 0.000 1.064 184 V CB -0.694 31.226 31.823 0.161 0.000 0.675 184 V HN 0.374 nan 8.190 nan 0.000 0.461 185 D N 0.481 120.999 120.400 0.197 0.000 2.149 185 D HA -0.024 4.616 4.640 0.000 0.000 0.201 185 D C 2.181 178.612 176.300 0.219 0.000 0.972 185 D CA 1.288 55.424 54.000 0.226 0.000 0.835 185 D CB -0.081 40.923 40.800 0.341 0.000 0.966 185 D HN 0.409 nan 8.370 nan 0.000 0.476 186 I N 0.461 121.174 120.570 0.239 0.000 2.226 186 I HA -0.232 3.939 4.170 0.000 0.000 0.245 186 I C 2.372 178.621 176.117 0.220 0.000 1.100 186 I CA 0.774 62.194 61.300 0.200 0.000 1.374 186 I CB -1.067 37.041 38.000 0.181 0.000 1.057 186 I HN 0.301 nan 8.210 nan 0.000 0.413 187 W N 1.896 123.255 121.300 0.098 0.000 2.318 187 W HA -0.262 4.398 4.660 0.000 0.000 0.313 187 W C 2.595 179.212 176.519 0.164 0.000 1.221 187 W CA 1.967 59.381 57.345 0.116 0.000 1.266 187 W CB -0.298 29.221 29.460 0.098 0.000 1.150 187 W HN 0.100 nan 8.180 nan 0.000 0.496 188 S N 1.243 117.160 115.700 0.362 0.000 2.353 188 S HA -0.218 4.252 4.470 0.000 0.000 0.222 188 S C 1.964 176.637 174.600 0.121 0.000 1.035 188 S CA 1.747 60.111 58.200 0.273 0.000 1.025 188 S CB -0.850 62.474 63.200 0.206 0.000 0.902 188 S HN 0.254 nan 8.310 nan 0.000 0.440 189 L N 0.857 122.126 121.223 0.077 0.000 2.079 189 L HA -0.123 4.217 4.340 0.000 0.000 0.210 189 L C 2.730 179.654 176.870 0.090 0.000 1.081 189 L CA 1.238 56.108 54.840 0.050 0.000 0.752 189 L CB -1.248 40.829 42.059 0.031 0.000 0.896 189 L HN 0.445 nan 8.230 nan 0.000 0.433 190 G N -0.592 108.235 108.800 0.045 0.000 2.446 190 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 190 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 190 G C 1.618 176.492 174.900 -0.043 0.000 1.168 190 G CA 1.045 46.150 45.100 0.009 0.000 0.771 190 G HN 0.424 nan 8.290 nan 0.000 0.551 191 C N 0.333 119.577 119.300 -0.093 0.000 2.429 191 C HA 0.047 4.507 4.460 0.000 0.000 0.277 191 C C 2.859 177.915 174.990 0.111 0.000 1.262 191 C CA 0.519 59.520 59.018 -0.029 0.000 1.733 191 C CB -1.025 26.827 27.740 0.188 0.000 2.010 191 C HN 0.472 nan 8.230 nan 0.000 0.483 192 I N 0.054 120.728 120.570 0.173 0.000 2.252 192 I HA -0.171 3.999 4.170 0.000 0.000 0.245 192 I C 2.433 178.652 176.117 0.170 0.000 1.102 192 I CA 1.372 62.758 61.300 0.144 0.000 1.385 192 I CB -0.566 37.447 38.000 0.021 0.000 1.064 192 I HN 0.230 nan 8.210 nan 0.000 0.414 193 F N 2.307 122.259 119.950 0.003 0.000 2.095 193 F HA -0.261 4.266 4.527 0.000 0.000 0.298 193 F C 2.443 178.220 175.800 -0.039 0.000 1.104 193 F CA 1.419 59.422 58.000 0.006 0.000 1.232 193 F CB -0.763 38.230 39.000 -0.012 0.000 0.987 193 F HN 0.026 nan 8.300 nan 0.000 0.475 194 A N -0.339 122.313 122.820 -0.280 0.000 1.930 194 A HA -0.205 4.115 4.320 0.000 0.000 0.217 194 A C 2.274 179.691 177.584 -0.277 0.000 1.175 194 A CA 1.618 53.391 52.037 -0.439 0.000 0.627 194 A CB -0.962 17.766 19.000 -0.454 0.000 0.815 194 A HN 0.573 nan 8.150 nan 0.000 0.443 195 E N -0.620 119.497 120.200 -0.138 0.000 2.106 195 E HA -0.146 4.204 4.350 0.000 0.000 0.192 195 E C 2.036 178.618 176.600 -0.030 0.000 0.984 195 E CA 1.080 57.436 56.400 -0.072 0.000 0.806 195 E CB -0.180 29.547 29.700 0.046 0.000 0.750 195 E HN 0.646 nan 8.360 nan 0.000 0.458 196 M N -0.002 119.615 119.600 0.028 0.000 2.117 196 M HA -0.169 4.311 4.480 0.000 0.000 0.262 196 M C 2.278 178.582 176.300 0.008 0.000 1.065 196 M CA 1.073 56.417 55.300 0.074 0.000 1.114 196 M CB -0.052 32.669 32.600 0.203 0.000 1.361 196 M HN 0.103 nan 8.290 nan 0.000 0.408 197 V N 0.066 119.934 119.914 -0.078 0.000 2.358 197 V HA -0.205 3.915 4.120 0.000 0.000 0.246 197 V C 2.485 178.503 176.094 -0.126 0.000 1.047 197 V CA 2.299 64.523 62.300 -0.127 0.000 1.035 197 V CB -1.071 30.580 31.823 -0.287 0.000 0.658 197 V HN 0.628 nan 8.190 nan 0.000 0.452 198 T N -3.449 111.010 114.554 -0.157 0.000 3.037 198 T HA 0.090 4.440 4.350 0.000 0.000 0.251 198 T C 1.206 175.836 174.700 -0.116 0.000 1.079 198 T CA 0.366 62.374 62.100 -0.153 0.000 1.067 198 T CB 0.015 68.759 68.868 -0.207 0.000 0.948 198 T HN 0.455 nan 8.240 nan 0.000 0.496 199 R N -0.570 119.875 120.500 -0.092 0.000 3.922 199 R HA -0.133 4.207 4.340 0.000 0.000 0.447 199 R C 0.401 176.657 176.300 -0.073 0.000 1.035 199 R CA 1.160 57.218 56.100 -0.070 0.000 1.289 199 R CB -2.446 27.814 30.300 -0.067 0.000 1.906 199 R HN 0.764 nan 8.270 nan 0.000 0.540 200 R N 0.835 121.269 120.500 -0.109 0.000 2.744 200 R HA 0.818 5.158 4.340 0.000 0.000 0.279 200 R C -0.367 175.821 176.300 -0.188 0.000 0.977 200 R CA 0.015 56.033 56.100 -0.137 0.000 0.906 200 R CB 1.087 31.291 30.300 -0.160 0.000 1.197 200 R HN 0.335 nan 8.270 nan 0.000 0.463 201 A N 1.302 123.983 122.820 -0.231 0.000 2.477 201 A HA 0.429 4.750 4.320 0.000 0.000 0.246 201 A C 1.284 178.586 177.584 -0.471 0.000 1.078 201 A CA -0.066 51.775 52.037 -0.327 0.000 0.770 201 A CB 0.281 18.956 19.000 -0.542 0.000 1.011 201 A HN 1.169 nan 8.150 nan 0.000 0.494 202 L N 2.216 123.120 121.223 -0.531 0.000 2.005 202 L HA 0.105 4.445 4.340 0.000 0.000 0.207 202 L C 0.132 176.409 176.870 -0.989 0.000 1.072 202 L CA 1.923 56.255 54.840 -0.846 0.000 0.744 202 L CB -0.456 40.954 42.059 -1.082 0.000 0.895 202 L HN 0.609 nan 8.230 nan 0.000 0.433 203 F N 0.828 120.558 119.950 -0.366 0.000 2.564 203 F HA 0.423 4.950 4.527 0.000 0.000 0.368 203 F C -2.261 173.157 175.800 -0.637 0.000 1.127 203 F CA -2.666 55.117 58.000 -0.362 0.000 1.170 203 F CB 0.422 39.323 39.000 -0.165 0.000 1.397 203 F HN -0.007 nan 8.300 nan 0.000 0.493 204 P HA 0.261 nan 4.420 nan 0.000 0.245 204 P C 0.307 177.284 177.300 -0.538 0.000 1.740 204 P CA -0.007 62.194 63.100 -1.499 0.000 1.125 204 P CB 1.071 31.896 31.700 -1.459 0.000 1.747 205 G N 2.231 110.940 108.800 -0.153 0.000 2.420 205 G HA2 0.167 4.128 3.960 0.000 0.000 0.284 205 G HA3 0.167 4.128 3.960 0.000 0.000 0.284 205 G C 0.269 175.301 174.900 0.221 0.000 1.177 205 G CA -0.343 44.800 45.100 0.072 0.000 0.841 205 G HN 0.142 nan 8.290 nan 0.000 0.527 206 D N 0.083 120.551 120.400 0.114 0.000 2.084 206 D HA -0.011 4.629 4.640 0.000 0.000 0.199 206 D C 2.057 178.398 176.300 0.069 0.000 0.981 206 D CA 1.649 55.711 54.000 0.102 0.000 0.841 206 D CB 0.035 40.869 40.800 0.057 0.000 0.997 206 D HN 0.492 nan 8.370 nan 0.000 0.454 207 S N -0.657 115.057 115.700 0.023 0.000 2.786 207 S HA 0.315 4.786 4.470 0.000 0.000 0.307 207 S C 0.993 175.572 174.600 -0.035 0.000 1.121 207 S CA -0.778 57.417 58.200 -0.008 0.000 0.975 207 S CB 1.919 65.100 63.200 -0.031 0.000 1.220 207 S HN -0.006 nan 8.310 nan 0.000 0.550 208 E N -0.202 119.967 120.200 -0.053 0.000 2.077 208 E HA -0.115 4.235 4.350 0.000 0.000 0.193 208 E C 1.696 178.198 176.600 -0.163 0.000 0.989 208 E CA 1.096 57.451 56.400 -0.075 0.000 0.800 208 E CB -0.317 29.350 29.700 -0.055 0.000 0.746 208 E HN 0.586 nan 8.360 nan 0.000 0.452 209 I N 1.538 121.977 120.570 -0.219 0.000 2.500 209 I HA -0.176 3.994 4.170 0.000 0.000 0.252 209 I C 1.865 177.634 176.117 -0.580 0.000 1.142 209 I CA 1.171 62.206 61.300 -0.442 0.000 1.451 209 I CB 0.050 37.798 38.000 -0.419 0.000 1.093 209 I HN -0.073 nan 8.210 nan 0.000 0.430 210 D N -0.383 119.841 120.400 -0.292 0.000 2.117 210 D HA -0.263 4.377 4.640 0.000 0.000 0.198 210 D C 2.137 178.353 176.300 -0.141 0.000 0.982 210 D CA 1.207 55.111 54.000 -0.160 0.000 0.828 210 D CB -0.036 40.732 40.800 -0.053 0.000 0.967 210 D HN 0.299 nan 8.370 nan 0.000 0.464 211 Q N -0.186 119.535 119.800 -0.131 0.000 2.030 211 Q HA -0.128 4.213 4.340 0.000 0.000 0.204 211 Q C 2.064 177.919 176.000 -0.241 0.000 0.986 211 Q CA 1.257 56.992 55.803 -0.112 0.000 0.843 211 Q CB -0.776 27.938 28.738 -0.041 0.000 0.904 211 Q HN 0.372 nan 8.270 nan 0.000 0.420 212 L N -0.467 120.544 121.223 -0.354 0.000 1.990 212 L HA -0.157 4.183 4.340 0.000 0.000 0.213 212 L C 2.049 178.489 176.870 -0.717 0.000 1.072 212 L CA 1.845 56.319 54.840 -0.609 0.000 0.755 212 L CB -0.900 40.771 42.059 -0.647 0.000 0.889 212 L HN 0.287 nan 8.230 nan 0.000 0.432 213 F N -0.004 119.629 119.950 -0.527 0.000 2.216 213 F HA -0.140 4.387 4.527 0.000 0.000 0.300 213 F C 2.667 178.241 175.800 -0.377 0.000 1.085 213 F CA 1.063 58.887 58.000 -0.295 0.000 1.326 213 F CB -1.030 37.971 39.000 0.002 0.000 1.027 213 F HN 0.154 nan 8.300 nan 0.000 0.497 214 R N 0.045 120.470 120.500 -0.124 0.000 2.092 214 R HA -0.103 4.237 4.340 0.000 0.000 0.231 214 R C 2.220 178.432 176.300 -0.145 0.000 1.119 214 R CA 1.271 57.298 56.100 -0.121 0.000 0.970 214 R CB -0.420 29.864 30.300 -0.026 0.000 0.864 214 R HN 0.267 nan 8.270 nan 0.000 0.440 215 I N -0.112 120.222 120.570 -0.393 0.000 2.394 215 I HA -0.225 3.945 4.170 0.000 0.000 0.251 215 I C 1.523 177.726 176.117 0.144 0.000 1.136 215 I CA 0.909 61.888 61.300 -0.536 0.000 1.425 215 I CB -0.152 37.543 38.000 -0.508 0.000 1.079 215 I HN 0.044 nan 8.210 nan 0.000 0.425 216 F N 1.034 121.006 119.950 0.036 0.000 2.234 216 F HA -0.010 4.517 4.527 0.000 0.000 0.296 216 F C 2.627 178.461 175.800 0.056 0.000 1.089 216 F CA 0.931 59.044 58.000 0.188 0.000 1.343 216 F CB -1.073 38.132 39.000 0.342 0.000 1.040 216 F HN -0.055 nan 8.300 nan 0.000 0.498 217 R N -0.552 119.833 120.500 -0.192 0.000 2.120 217 R HA -0.099 4.241 4.340 0.000 0.000 0.234 217 R C 1.996 178.220 176.300 -0.127 0.000 1.123 217 R CA 1.804 57.568 56.100 -0.560 0.000 0.975 217 R CB -0.431 29.325 30.300 -0.908 0.000 0.866 217 R HN 0.216 nan 8.270 nan 0.000 0.446 218 T N 0.560 115.139 114.554 0.042 0.000 2.866 218 T HA 0.072 4.422 4.350 0.000 0.000 0.250 218 T C 1.554 176.390 174.700 0.227 0.000 1.033 218 T CA 0.687 62.865 62.100 0.130 0.000 1.145 218 T CB 0.138 69.154 68.868 0.248 0.000 0.866 218 T HN 0.097 nan 8.240 nan 0.000 0.434 219 L N 0.672 122.087 121.223 0.319 0.000 2.607 219 L HA 0.394 4.734 4.340 0.000 0.000 0.228 219 L C 1.072 178.205 176.870 0.438 0.000 1.123 219 L CA -0.320 54.758 54.840 0.397 0.000 0.890 219 L CB -0.443 41.828 42.059 0.352 0.000 1.103 219 L HN 0.407 nan 8.230 nan 0.000 0.468 220 G N 0.259 109.274 108.800 0.358 0.000 2.767 220 G HA2 -0.203 3.757 3.960 0.000 0.000 0.686 220 G HA3 -0.203 3.757 3.960 0.000 0.000 0.686 220 G C -0.192 174.806 174.900 0.164 0.000 1.213 220 G CA -0.736 44.526 45.100 0.270 0.000 0.803 220 G HN -0.016 nan 8.290 nan 0.000 0.603 221 T N 5.085 119.647 114.554 0.014 0.000 2.817 221 T HA 0.438 4.788 4.350 0.000 0.000 0.295 221 T C -1.256 173.162 174.700 -0.470 0.000 0.958 221 T CA 0.235 62.084 62.100 -0.419 0.000 1.157 221 T CB 0.993 69.674 68.868 -0.312 0.000 0.898 221 T HN 0.651 nan 8.240 nan 0.000 0.536 222 P HA 0.258 nan 4.420 nan 0.000 0.271 222 P C -0.766 176.341 177.300 -0.322 0.000 1.218 222 P CA -0.314 62.421 63.100 -0.609 0.000 0.780 222 P CB 0.816 32.083 31.700 -0.721 0.000 0.901 223 D N 0.693 120.967 120.400 -0.210 0.000 2.801 223 D HA 0.173 4.814 4.640 0.000 0.000 0.277 223 D C 0.767 176.986 176.300 -0.135 0.000 1.125 223 D CA -0.459 53.442 54.000 -0.166 0.000 1.102 223 D CB 0.197 40.932 40.800 -0.107 0.000 1.400 223 D HN 0.115 nan 8.370 nan 0.000 0.601 224 E N -0.465 119.663 120.200 -0.120 0.000 2.208 224 E HA -0.007 4.343 4.350 0.000 0.000 0.193 224 E C 2.070 178.656 176.600 -0.023 0.000 0.988 224 E CA 0.542 56.888 56.400 -0.090 0.000 0.828 224 E CB -0.088 29.555 29.700 -0.095 0.000 0.763 224 E HN 0.311 nan 8.360 nan 0.000 0.478 225 V N 0.814 120.718 119.914 -0.017 0.000 2.358 225 V HA -0.188 3.932 4.120 0.000 0.000 0.246 225 V C 2.482 178.602 176.094 0.043 0.000 1.047 225 V CA 1.200 63.507 62.300 0.012 0.000 1.035 225 V CB -0.447 31.379 31.823 0.005 0.000 0.658 225 V HN 0.055 nan 8.190 nan 0.000 0.452 226 V N -2.184 117.752 119.914 0.037 0.000 2.302 226 V HA -0.075 4.045 4.120 0.000 0.000 0.243 226 V C 0.768 176.962 176.094 0.167 0.000 1.036 226 V CA 1.267 63.608 62.300 0.069 0.000 1.020 226 V CB -0.111 31.718 31.823 0.010 0.000 0.657 226 V HN 0.727 nan 8.190 nan 0.000 0.453 227 W N 2.377 123.629 121.300 -0.080 0.000 2.533 227 W HA 0.486 5.146 4.660 0.000 0.000 0.291 227 W C -3.236 173.245 176.519 -0.063 0.000 1.013 227 W CA -3.552 53.763 57.345 -0.049 0.000 1.436 227 W CB 0.640 30.061 29.460 -0.066 0.000 1.291 227 W HN 0.065 nan 8.180 nan 0.000 0.396 228 P HA 0.287 nan 4.420 nan 0.000 0.265 228 P C 0.814 178.087 177.300 -0.046 0.000 1.222 228 P CA 1.733 64.862 63.100 0.048 0.000 0.767 228 P CB 0.714 32.465 31.700 0.086 0.000 0.801 229 G N 1.854 110.545 108.800 -0.182 0.000 2.179 229 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 229 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 229 G C 0.970 175.597 174.900 -0.454 0.000 0.990 229 G CA 0.014 44.968 45.100 -0.242 0.000 0.646 229 G HN 0.401 nan 8.290 nan 0.000 0.517 230 V N 1.651 121.163 119.914 -0.669 0.000 2.324 230 V HA -0.209 3.911 4.120 0.000 0.000 0.250 230 V C 3.158 178.723 176.094 -0.882 0.000 1.060 230 V CA 3.788 65.533 62.300 -0.925 0.000 1.042 230 V CB -0.551 30.748 31.823 -0.874 0.000 0.650 230 V HN 0.969 nan 8.190 nan 0.000 0.450 231 T N -3.935 110.098 114.554 -0.867 0.000 3.055 231 T HA -0.053 4.297 4.350 0.000 0.000 0.265 231 T C 1.669 176.114 174.700 -0.425 0.000 1.111 231 T CA 1.275 62.757 62.100 -1.030 0.000 1.118 231 T CB -0.101 68.370 68.868 -0.662 0.000 0.909 231 T HN 0.402 nan 8.240 nan 0.000 0.501 232 S N 0.822 116.335 115.700 -0.312 0.000 2.558 232 S HA 0.360 4.830 4.470 0.000 0.000 0.217 232 S C 0.787 175.313 174.600 -0.123 0.000 0.975 232 S CA -0.103 57.997 58.200 -0.167 0.000 0.912 232 S CB -0.383 62.733 63.200 -0.141 0.000 0.776 232 S HN 0.513 nan 8.310 nan 0.000 0.526 233 M N 1.708 121.216 119.600 -0.153 0.000 2.240 233 M HA 0.133 4.613 4.480 0.000 0.000 0.333 233 M C -1.676 174.619 176.300 -0.008 0.000 1.110 233 M CA -1.689 53.558 55.300 -0.089 0.000 1.173 233 M CB 0.089 32.614 32.600 -0.125 0.000 1.458 233 M HN -0.137 nan 8.290 nan 0.000 0.458 234 P HA -0.123 nan 4.420 nan 0.000 0.217 234 P C 0.157 177.464 177.300 0.013 0.000 1.150 234 P CA 1.338 64.432 63.100 -0.011 0.000 0.832 234 P CB 0.212 31.895 31.700 -0.029 0.000 0.787 235 D N -3.182 117.247 120.400 0.047 0.000 2.363 235 D HA 0.045 4.685 4.640 0.000 0.000 0.214 235 D C 0.083 176.459 176.300 0.128 0.000 1.093 235 D CA -0.245 53.792 54.000 0.061 0.000 0.837 235 D CB -0.353 40.486 40.800 0.066 0.000 0.948 235 D HN 0.188 nan 8.370 nan 0.000 0.507 236 Y N 1.771 122.083 120.300 0.019 0.000 2.346 236 Y HA 0.208 4.758 4.550 0.000 0.000 0.330 236 Y C 0.036 175.760 175.900 -0.293 0.000 1.178 236 Y CA 0.062 58.173 58.100 0.019 0.000 1.331 236 Y CB 0.557 39.026 38.460 0.016 0.000 1.253 236 Y HN -0.379 nan 8.280 nan 0.000 0.529 237 K N 7.241 126.794 120.400 -1.411 0.000 2.378 237 K HA 0.295 4.615 4.320 0.000 0.000 0.252 237 K C -2.187 173.784 176.600 -1.050 0.000 0.931 237 K CA -1.904 53.742 56.287 -1.069 0.000 0.794 237 K CB 2.046 33.939 32.500 -1.011 0.000 1.181 237 K HN 0.346 nan 8.250 nan 0.000 0.425 238 P HA -0.196 nan 4.420 nan 0.000 0.216 238 P C 0.584 177.764 177.300 -0.201 0.000 1.150 238 P CA 1.152 64.162 63.100 -0.149 0.000 0.837 238 P CB 0.197 31.858 31.700 -0.066 0.000 0.786 239 S N -2.070 113.474 115.700 -0.260 0.000 2.851 239 S HA 0.039 4.510 4.470 0.000 0.000 0.227 239 S C 0.337 174.877 174.600 -0.101 0.000 0.958 239 S CA -0.353 57.750 58.200 -0.162 0.000 0.990 239 S CB -1.420 61.704 63.200 -0.127 0.000 0.790 239 S HN -0.167 nan 8.310 nan 0.000 0.509 240 F N 3.556 123.386 119.950 -0.199 0.000 2.543 240 F HA 0.371 4.898 4.527 0.000 0.000 0.375 240 F C -1.976 173.646 175.800 -0.298 0.000 1.075 240 F CA -2.784 55.108 58.000 -0.180 0.000 1.225 240 F CB -0.477 38.405 39.000 -0.196 0.000 1.099 240 F HN 0.097 nan 8.300 nan 0.000 0.561 241 P HA -0.001 nan 4.420 nan 0.000 0.264 241 P C -0.768 176.109 177.300 -0.704 0.000 1.183 241 P CA 0.124 62.791 63.100 -0.722 0.000 0.763 241 P CB 0.349 31.198 31.700 -1.419 0.000 0.807 242 K N 3.256 123.324 120.400 -0.553 0.000 2.296 242 K HA 0.194 4.515 4.320 0.000 0.000 0.257 242 K C -0.427 176.003 176.600 -0.284 0.000 1.088 242 K CA -0.378 55.712 56.287 -0.328 0.000 0.980 242 K CB 0.514 32.906 32.500 -0.180 0.000 1.430 242 K HN 0.483 nan 8.250 nan 0.000 0.441 243 W N 1.137 122.401 121.300 -0.060 0.000 2.303 243 W HA 0.361 5.021 4.660 0.000 0.000 0.334 243 W C 0.507 177.025 176.519 -0.003 0.000 1.197 243 W CA -1.012 56.322 57.345 -0.019 0.000 1.262 243 W CB 0.979 30.448 29.460 0.016 0.000 1.153 243 W HN 0.425 nan 8.180 nan 0.000 0.596 244 A N 2.800 125.780 122.820 0.267 0.000 2.316 244 A HA 0.446 4.766 4.320 0.000 0.000 0.284 244 A C 0.243 177.938 177.584 0.184 0.000 1.115 244 A CA -0.644 51.495 52.037 0.169 0.000 0.812 244 A CB 0.435 19.509 19.000 0.124 0.000 1.064 244 A HN 0.678 nan 8.150 nan 0.000 0.489 245 R N 1.049 121.645 120.500 0.161 0.000 2.590 245 R HA 0.167 4.507 4.340 0.000 0.000 0.274 245 R C -0.387 176.008 176.300 0.159 0.000 1.061 245 R CA 0.308 56.518 56.100 0.183 0.000 1.081 245 R CB 0.264 30.669 30.300 0.176 0.000 0.984 245 R HN 0.827 nan 8.270 nan 0.000 0.448 246 Q N 1.625 121.531 119.800 0.176 0.000 2.245 246 Q HA 0.084 4.424 4.340 0.000 0.000 0.256 246 Q C -1.055 175.057 176.000 0.188 0.000 0.942 246 Q CA -0.753 55.132 55.803 0.137 0.000 0.896 246 Q CB 1.603 30.386 28.738 0.075 0.000 1.272 246 Q HN 0.535 nan 8.270 nan 0.000 0.442 247 D N 1.669 122.148 120.400 0.132 0.000 2.451 247 D HA -0.097 4.544 4.640 0.000 0.000 0.254 247 D C 0.178 176.585 176.300 0.179 0.000 1.204 247 D CA 0.471 54.557 54.000 0.143 0.000 0.896 247 D CB 0.376 41.223 40.800 0.079 0.000 1.136 247 D HN 0.452 nan 8.370 nan 0.000 0.499 248 F N 1.921 121.861 119.950 -0.017 0.000 2.307 248 F HA -0.193 4.334 4.527 0.000 0.000 0.301 248 F C 2.589 178.353 175.800 -0.061 0.000 1.076 248 F CA 1.120 59.093 58.000 -0.044 0.000 1.383 248 F CB -0.375 38.598 39.000 -0.045 0.000 1.055 248 F HN 0.391 nan 8.300 nan 0.000 0.526 249 S N -1.308 114.456 115.700 0.106 0.000 2.515 249 S HA -0.102 4.368 4.470 0.000 0.000 0.231 249 S C 1.599 176.183 174.600 -0.027 0.000 0.987 249 S CA 0.624 58.840 58.200 0.026 0.000 0.936 249 S CB -0.292 62.929 63.200 0.035 0.000 0.766 249 S HN 0.390 nan 8.310 nan 0.000 0.528 250 K N 0.263 120.640 120.400 -0.038 0.000 2.353 250 K HA 0.304 4.624 4.320 0.000 0.000 0.195 250 K C 1.240 177.758 176.600 -0.137 0.000 1.031 250 K CA 0.136 56.381 56.287 -0.070 0.000 1.079 250 K CB 0.429 32.904 32.500 -0.040 0.000 0.857 250 K HN 0.196 nan 8.250 nan 0.000 0.535 251 V N 0.661 120.447 119.914 -0.213 0.000 2.436 251 V HA -0.039 4.081 4.120 0.000 0.000 0.240 251 V C 0.913 176.789 176.094 -0.364 0.000 1.040 251 V CA 0.707 62.796 62.300 -0.351 0.000 1.052 251 V CB 0.696 32.157 31.823 -0.603 0.000 0.707 251 V HN 0.078 nan 8.190 nan 0.000 0.469 252 V N -2.163 117.537 119.914 -0.356 0.000 2.260 252 V HA 0.429 4.549 4.120 0.000 0.000 0.263 252 V C -1.948 174.040 176.094 -0.176 0.000 1.036 252 V CA -1.584 60.539 62.300 -0.295 0.000 0.874 252 V CB 0.313 31.910 31.823 -0.376 0.000 1.116 252 V HN 0.217 nan 8.190 nan 0.000 0.454 253 P HA -0.023 nan 4.420 nan 0.000 0.215 253 P C -1.252 176.011 177.300 -0.060 0.000 1.157 253 P CA 1.823 64.873 63.100 -0.082 0.000 0.874 253 P CB -0.932 30.722 31.700 -0.076 0.000 0.790 254 P HA 0.016 nan 4.420 nan 0.000 0.237 254 P C 0.223 177.514 177.300 -0.015 0.000 1.178 254 P CA 0.498 63.575 63.100 -0.038 0.000 0.766 254 P CB -0.089 31.586 31.700 -0.042 0.000 0.876 255 L N 1.230 122.431 121.223 -0.036 0.000 2.371 255 L HA 0.154 4.494 4.340 0.000 0.000 0.272 255 L C 1.011 177.906 176.870 0.042 0.000 1.124 255 L CA -0.731 54.111 54.840 0.003 0.000 0.816 255 L CB 0.443 42.453 42.059 -0.081 0.000 1.129 255 L HN 0.048 nan 8.230 nan 0.000 0.448 256 D N 1.778 122.239 120.400 0.101 0.000 2.433 256 D HA -0.046 4.594 4.640 0.000 0.000 0.255 256 D C 0.676 177.033 176.300 0.095 0.000 1.226 256 D CA -0.453 53.605 54.000 0.098 0.000 1.015 256 D CB 0.663 41.537 40.800 0.123 0.000 1.091 256 D HN 0.577 nan 8.370 nan 0.000 0.527 257 E N -0.435 119.816 120.200 0.085 0.000 2.097 257 E HA -0.235 4.115 4.350 0.000 0.000 0.196 257 E C 1.084 177.745 176.600 0.101 0.000 1.000 257 E CA 1.470 57.915 56.400 0.076 0.000 0.804 257 E CB 0.038 29.774 29.700 0.060 0.000 0.740 257 E HN 0.371 nan 8.360 nan 0.000 0.454 258 D N -0.477 120.019 120.400 0.160 0.000 2.097 258 D HA -0.131 4.510 4.640 0.000 0.000 0.195 258 D C 1.849 178.218 176.300 0.115 0.000 0.989 258 D CA 1.345 55.500 54.000 0.258 0.000 0.827 258 D CB -0.770 40.254 40.800 0.373 0.000 0.966 258 D HN 0.367 nan 8.370 nan 0.000 0.456 259 G N 0.811 109.613 108.800 0.003 0.000 2.440 259 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 259 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 259 G C 1.708 176.504 174.900 -0.172 0.000 1.154 259 G CA 0.456 45.321 45.100 -0.391 0.000 0.767 259 G HN 0.232 nan 8.290 nan 0.000 0.552 260 R N 0.144 120.629 120.500 -0.024 0.000 2.115 260 R HA 0.010 4.351 4.340 0.000 0.000 0.230 260 R C 2.871 179.161 176.300 -0.017 0.000 1.111 260 R CA 1.132 57.275 56.100 0.072 0.000 0.976 260 R CB -0.432 29.943 30.300 0.124 0.000 0.870 260 R HN 0.401 nan 8.270 nan 0.000 0.445 261 S N 1.187 116.876 115.700 -0.018 0.000 2.356 261 S HA -0.130 4.341 4.470 0.000 0.000 0.223 261 S C 1.905 176.415 174.600 -0.149 0.000 1.032 261 S CA 1.046 59.241 58.200 -0.008 0.000 1.005 261 S CB -0.127 63.187 63.200 0.190 0.000 0.867 261 S HN 0.218 nan 8.310 nan 0.000 0.449 262 L N 1.212 122.206 121.223 -0.382 0.000 2.046 262 L HA 0.081 4.421 4.340 0.000 0.000 0.208 262 L C 2.180 178.937 176.870 -0.190 0.000 1.077 262 L CA 1.572 56.067 54.840 -0.575 0.000 0.747 262 L CB -0.754 40.835 42.059 -0.784 0.000 0.896 262 L HN 0.420 nan 8.230 nan 0.000 0.432 263 L N -0.682 120.525 121.223 -0.027 0.000 2.046 263 L HA -0.186 4.154 4.340 0.000 0.000 0.208 263 L C 2.749 179.691 176.870 0.119 0.000 1.077 263 L CA 2.151 57.069 54.840 0.129 0.000 0.747 263 L CB -0.829 41.324 42.059 0.156 0.000 0.896 263 L HN 0.606 nan 8.230 nan 0.000 0.432 264 S N -1.845 113.852 115.700 -0.004 0.000 2.406 264 S HA -0.196 4.274 4.470 0.000 0.000 0.228 264 S C 1.852 176.447 174.600 -0.008 0.000 1.020 264 S CA 0.925 59.038 58.200 -0.144 0.000 0.965 264 S CB -0.533 62.337 63.200 -0.551 0.000 0.798 264 S HN 0.654 nan 8.310 nan 0.000 0.488 265 Q N 0.323 120.108 119.800 -0.025 0.000 2.119 265 Q HA 0.102 4.442 4.340 0.000 0.000 0.201 265 Q C 2.261 178.289 176.000 0.047 0.000 0.972 265 Q CA 1.414 57.219 55.803 0.003 0.000 0.847 265 Q CB -0.309 28.395 28.738 -0.057 0.000 0.903 265 Q HN 0.619 nan 8.270 nan 0.000 0.433 266 M N 0.007 119.623 119.600 0.028 0.000 2.319 266 M HA -0.076 4.404 4.480 0.000 0.000 0.265 266 M C 1.197 177.532 176.300 0.060 0.000 1.068 266 M CA 1.069 56.400 55.300 0.051 0.000 1.118 266 M CB 0.225 32.846 32.600 0.035 0.000 1.395 266 M HN 0.147 nan 8.290 nan 0.000 0.435 267 L N -1.043 120.189 121.223 0.014 0.000 2.791 267 L HA 0.159 4.499 4.340 0.000 0.000 0.239 267 L C 0.192 177.165 176.870 0.173 0.000 1.203 267 L CA -0.490 54.308 54.840 -0.070 0.000 1.002 267 L CB -0.862 41.038 42.059 -0.265 0.000 1.295 267 L HN 0.155 nan 8.230 nan 0.000 0.504 268 H N -0.970 118.151 119.070 0.085 0.000 2.928 268 H HA -0.073 4.483 4.556 0.000 0.000 0.338 268 H C 0.745 176.070 175.328 -0.005 0.000 1.047 268 H CA 0.684 56.757 56.048 0.041 0.000 1.435 268 H CB 0.588 30.359 29.762 0.015 0.000 1.428 268 H HN 0.035 nan 8.280 nan 0.000 0.590 269 Y N 1.579 121.630 120.300 -0.414 0.000 2.089 269 Y HA -0.180 4.370 4.550 0.000 0.000 0.282 269 Y C 1.370 176.605 175.900 -1.108 0.000 1.139 269 Y CA 1.931 59.727 58.100 -0.507 0.000 1.123 269 Y CB -0.104 38.200 38.460 -0.260 0.000 0.980 269 Y HN 0.673 nan 8.280 nan 0.000 0.493 270 D N 1.289 121.236 120.400 -0.754 0.000 2.382 270 D HA -0.015 4.625 4.640 0.000 0.000 0.259 270 D C -1.705 174.390 176.300 -0.341 0.000 1.224 270 D CA -1.496 52.006 54.000 -0.831 0.000 0.894 270 D CB 1.124 41.811 40.800 -0.189 0.000 1.127 270 D HN 0.116 nan 8.370 nan 0.000 0.487 271 P HA -0.118 nan 4.420 nan 0.000 0.222 271 P C 0.643 177.929 177.300 -0.025 0.000 1.147 271 P CA 0.942 63.971 63.100 -0.117 0.000 0.790 271 P CB 0.370 32.033 31.700 -0.062 0.000 0.780 272 N N -0.350 118.350 118.700 0.000 0.000 2.331 272 N HA -0.065 4.675 4.740 0.000 0.000 0.180 272 N C 1.353 176.874 175.510 0.018 0.000 1.019 272 N CA 0.739 53.805 53.050 0.027 0.000 0.881 272 N CB -0.002 38.522 38.487 0.060 0.000 0.972 272 N HN 0.018 nan 8.380 nan 0.000 0.435 273 K N 0.328 120.745 120.400 0.028 0.000 2.374 273 K HA 0.134 4.454 4.320 0.000 0.000 0.202 273 K C 0.026 176.537 176.600 -0.148 0.000 1.040 273 K CA -0.160 56.097 56.287 -0.050 0.000 1.085 273 K CB 0.599 33.074 32.500 -0.043 0.000 0.873 273 K HN 0.120 nan 8.250 nan 0.000 0.539 274 R N 1.599 122.107 120.500 0.013 0.000 2.590 274 R HA 0.142 4.483 4.340 0.000 0.000 0.274 274 R C 0.075 176.379 176.300 0.007 0.000 1.061 274 R CA -0.114 56.016 56.100 0.049 0.000 1.081 274 R CB 0.279 30.646 30.300 0.112 0.000 0.984 274 R HN 0.057 nan 8.270 nan 0.000 0.448 275 I N 3.500 124.076 120.570 0.010 0.000 2.710 275 I HA -0.085 4.085 4.170 0.000 0.000 0.286 275 I C 0.271 176.423 176.117 0.057 0.000 1.181 275 I CA 0.514 61.827 61.300 0.021 0.000 1.430 275 I CB 0.707 38.719 38.000 0.021 0.000 1.367 275 I HN 0.809 nan 8.210 nan 0.000 0.577 276 S N 5.884 121.620 115.700 0.061 0.000 2.617 276 S HA 0.392 4.862 4.470 0.000 0.000 0.269 276 S C 1.101 175.764 174.600 0.105 0.000 1.292 276 S CA -0.207 58.046 58.200 0.090 0.000 1.010 276 S CB 1.691 64.939 63.200 0.080 0.000 0.944 276 S HN 0.814 nan 8.310 nan 0.000 0.536 277 A N 1.780 124.682 122.820 0.137 0.000 1.908 277 A HA -0.119 4.201 4.320 0.000 0.000 0.218 277 A C 2.191 179.809 177.584 0.056 0.000 1.181 277 A CA 1.839 53.926 52.037 0.084 0.000 0.627 277 A CB -0.998 18.034 19.000 0.053 0.000 0.818 277 A HN 0.945 nan 8.150 nan 0.000 0.445 278 K N -0.541 119.901 120.400 0.071 0.000 2.032 278 K HA -0.163 4.157 4.320 0.000 0.000 0.209 278 K C 2.199 178.844 176.600 0.076 0.000 1.048 278 K CA 1.386 57.708 56.287 0.057 0.000 0.927 278 K CB -0.320 32.217 32.500 0.062 0.000 0.712 278 K HN 0.415 nan 8.250 nan 0.000 0.441 279 A N 0.745 123.618 122.820 0.089 0.000 1.930 279 A HA -0.055 4.265 4.320 0.000 0.000 0.217 279 A C 2.252 179.932 177.584 0.162 0.000 1.175 279 A CA 1.684 53.786 52.037 0.109 0.000 0.627 279 A CB -0.619 18.434 19.000 0.089 0.000 0.815 279 A HN 0.459 nan 8.150 nan 0.000 0.443 280 A N -0.203 122.711 122.820 0.158 0.000 1.972 280 A HA -0.054 4.267 4.320 0.000 0.000 0.219 280 A C 2.084 179.900 177.584 0.387 0.000 1.169 280 A CA 1.453 53.629 52.037 0.232 0.000 0.635 280 A CB -0.586 18.516 19.000 0.170 0.000 0.810 280 A HN 0.474 nan 8.150 nan 0.000 0.446 281 L N -1.113 120.242 121.223 0.220 0.000 2.191 281 L HA -0.145 4.196 4.340 0.000 0.000 0.212 281 L C 2.568 179.659 176.870 0.369 0.000 1.103 281 L CA 0.956 55.903 54.840 0.178 0.000 0.769 281 L CB -0.221 41.815 42.059 -0.038 0.000 0.908 281 L HN 0.422 nan 8.230 nan 0.000 0.438 282 A N -2.498 120.503 122.820 0.303 0.000 2.307 282 A HA -0.006 4.315 4.320 0.000 0.000 0.218 282 A C 0.749 178.501 177.584 0.279 0.000 1.228 282 A CA -0.250 51.942 52.037 0.259 0.000 0.857 282 A CB -0.610 18.488 19.000 0.163 0.000 0.897 282 A HN 0.296 nan 8.150 nan 0.000 0.495 283 H N 0.754 119.998 119.070 0.290 0.000 2.764 283 H HA 0.104 4.660 4.556 0.000 0.000 0.341 283 H C -1.688 173.748 175.328 0.180 0.000 1.072 283 H CA -1.182 54.989 56.048 0.206 0.000 1.444 283 H CB 1.197 31.070 29.762 0.184 0.000 1.458 283 H HN 0.010 nan 8.280 nan 0.000 0.572 284 P HA -0.216 nan 4.420 nan 0.000 0.219 284 P C 1.269 178.569 177.300 0.001 0.000 1.145 284 P CA 1.004 64.008 63.100 -0.160 0.000 0.813 284 P CB -0.211 31.323 31.700 -0.277 0.000 0.771 285 F N -0.774 119.147 119.950 -0.049 0.000 2.171 285 F HA -0.108 4.419 4.527 0.000 0.000 0.300 285 F C 1.380 177.009 175.800 -0.284 0.000 1.090 285 F CA 1.308 59.213 58.000 -0.158 0.000 1.293 285 F CB -0.526 38.316 39.000 -0.264 0.000 1.013 285 F HN -0.196 nan 8.300 nan 0.000 0.486 286 F N 0.767 120.743 119.950 0.043 0.000 2.660 286 F HA 0.134 4.661 4.527 0.000 0.000 0.297 286 F C 2.023 177.703 175.800 -0.199 0.000 1.132 286 F CA 0.056 57.962 58.000 -0.157 0.000 1.372 286 F CB -1.135 37.880 39.000 0.025 0.000 1.003 286 F HN 0.159 nan 8.300 nan 0.000 0.524 287 Q N 0.339 120.123 119.800 -0.026 0.000 2.297 287 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 287 Q C 0.477 176.426 176.000 -0.085 0.000 0.962 287 Q CA 1.775 57.556 55.803 -0.036 0.000 0.879 287 Q CB -0.284 28.435 28.738 -0.030 0.000 0.947 287 Q HN 0.367 nan 8.270 nan 0.000 0.462 288 D N -0.130 120.190 120.400 -0.133 0.000 2.535 288 D HA 0.074 4.714 4.640 0.000 0.000 0.229 288 D C -0.063 176.135 176.300 -0.170 0.000 1.238 288 D CA -0.557 53.363 54.000 -0.134 0.000 0.824 288 D CB -0.031 40.699 40.800 -0.117 0.000 1.045 288 D HN 0.113 nan 8.370 nan 0.000 0.500 289 V N 1.738 121.516 119.914 -0.226 0.000 2.694 289 V HA 0.293 4.414 4.120 0.000 0.000 0.306 289 V C 0.518 176.478 176.094 -0.225 0.000 1.054 289 V CA 1.046 63.184 62.300 -0.269 0.000 1.161 289 V CB 0.538 32.070 31.823 -0.485 0.000 0.916 289 V HN 0.586 nan 8.190 nan 0.000 0.490 290 T N 3.530 117.992 114.554 -0.155 0.000 2.678 290 T HA 0.481 4.831 4.350 0.000 0.000 0.260 290 T C -0.274 174.384 174.700 -0.070 0.000 0.932 290 T CA -0.767 61.272 62.100 -0.103 0.000 1.043 290 T CB 1.386 70.209 68.868 -0.074 0.000 1.413 290 T HN 0.597 nan 8.240 nan 0.000 0.568 291 K N 2.037 122.414 120.400 -0.038 0.000 2.762 291 K HA 0.386 4.706 4.320 0.000 0.000 0.180 291 K C -2.677 173.911 176.600 -0.021 0.000 1.067 291 K CA -1.728 54.553 56.287 -0.011 0.000 0.973 291 K CB 0.417 32.927 32.500 0.017 0.000 1.290 291 K HN 0.392 nan 8.250 nan 0.000 0.604 292 P HA 0.041 nan 4.420 nan 0.000 0.272 292 P C -0.686 176.590 177.300 -0.041 0.000 1.230 292 P CA -0.557 62.515 63.100 -0.046 0.000 0.788 292 P CB 0.869 32.529 31.700 -0.067 0.000 0.949 293 V N 4.003 123.908 119.914 -0.015 0.000 2.439 293 V HA 0.330 4.450 4.120 0.000 0.000 0.282 293 V C -1.721 174.383 176.094 0.017 0.000 1.039 293 V CA -1.314 60.988 62.300 0.004 0.000 0.913 293 V CB 1.003 32.837 31.823 0.019 0.000 0.983 293 V HN 0.669 nan 8.190 nan 0.000 0.460 294 P HA 0.278 nan 4.420 nan 0.000 0.279 294 P C -1.232 176.137 177.300 0.115 0.000 1.252 294 P CA -0.422 62.694 63.100 0.027 0.000 0.811 294 P CB 0.760 32.315 31.700 -0.243 0.000 1.035 295 H N 1.510 120.678 119.070 0.163 0.000 2.641 295 H HA 0.441 4.997 4.556 0.000 0.000 0.295 295 H C -0.790 174.672 175.328 0.224 0.000 1.070 295 H CA -0.454 55.683 56.048 0.148 0.000 1.257 295 H CB -0.563 29.277 29.762 0.130 0.000 1.393 295 H HN 0.159 nan 8.280 nan 0.000 0.464 296 L N 5.543 126.619 121.223 -0.245 0.000 2.289 296 L HA 0.471 4.811 4.340 0.000 0.000 0.285 296 L C 0.885 177.574 176.870 -0.302 0.000 1.049 296 L CA -0.816 53.913 54.840 -0.185 0.000 0.804 296 L CB 1.251 43.243 42.059 -0.113 0.000 1.195 296 L HN 0.554 nan 8.230 nan 0.000 0.428 297 R N 2.008 122.399 120.500 -0.183 0.000 2.652 297 R HA 0.681 5.021 4.340 0.000 0.000 0.271 297 R C 0.285 176.563 176.300 -0.038 0.000 1.129 297 R CA 0.144 56.176 56.100 -0.113 0.000 1.200 297 R CB 0.665 30.944 30.300 -0.034 0.000 1.146 297 R HN 0.509 nan 8.270 nan 0.000 0.581 298 L N 0.000 121.220 121.223 -0.006 0.000 2.949 298 L HA 0.000 4.340 4.340 0.000 0.000 0.249 298 L CA 0.000 54.849 54.840 0.015 0.000 0.813 298 L CB 0.000 42.074 42.059 0.025 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502