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 3mf5_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASRLDLSGW DATA SEQUENCE FVAGYSGGDI YH 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.303 175.328 -0.042 0.000 0.993 1 H CA 0.000 56.031 56.048 -0.029 0.000 1.023 1 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 2 M N 1.014 120.612 119.600 -0.004 0.000 2.228 2 M HA 0.133 4.613 4.480 0.000 0.000 0.351 2 M C 1.689 177.906 176.300 -0.139 0.000 1.233 2 M CA 0.257 55.533 55.300 -0.040 0.000 1.129 2 M CB 0.899 33.480 32.600 -0.032 0.000 1.604 2 M HN 0.554 nan 8.290 nan 0.000 0.457 3 S N 2.594 118.151 115.700 -0.238 0.000 2.382 3 S HA -0.082 4.388 4.470 0.000 0.000 0.228 3 S C 0.151 174.370 174.600 -0.634 0.000 1.027 3 S CA 0.944 58.884 58.200 -0.434 0.000 0.991 3 S CB -0.174 62.705 63.200 -0.536 0.000 0.823 3 S HN 0.652 nan 8.310 nan 0.000 0.469 4 Y N 0.601 120.739 120.300 -0.270 0.000 2.588 4 Y HA 0.567 5.117 4.550 0.000 0.000 0.343 4 Y C -0.074 175.512 175.900 -0.525 0.000 1.065 4 Y CA -0.839 56.968 58.100 -0.488 0.000 1.038 4 Y CB 2.020 40.026 38.460 -0.757 0.000 1.297 4 Y HN 0.140 nan 8.280 nan 0.000 0.467 5 T N -2.241 112.032 114.554 -0.469 0.000 2.876 5 T HA 0.698 5.048 4.350 0.000 0.000 0.289 5 T C -1.431 172.971 174.700 -0.498 0.000 1.014 5 T CA -0.757 61.139 62.100 -0.340 0.000 0.986 5 T CB 1.067 69.859 68.868 -0.126 0.000 1.021 5 T HN 0.543 nan 8.240 nan 0.000 0.458 6 W N 1.047 122.399 121.300 0.087 0.000 2.761 6 W HA 0.490 5.150 4.660 0.000 0.000 0.340 6 W C 1.437 177.983 176.519 0.045 0.000 1.072 6 W CA -0.718 56.663 57.345 0.061 0.000 1.215 6 W CB 2.150 31.630 29.460 0.033 0.000 1.420 6 W HN 0.903 nan 8.180 nan 0.000 0.519 7 T N -2.376 112.353 114.554 0.291 0.000 3.044 7 T HA 0.318 4.668 4.350 0.000 0.000 0.255 7 T C 1.426 176.208 174.700 0.137 0.000 1.073 7 T CA 0.945 63.145 62.100 0.165 0.000 1.125 7 T CB 0.046 68.990 68.868 0.127 0.000 0.908 7 T HN 1.198 nan 8.240 nan 0.000 0.480 8 G N 1.242 110.131 108.800 0.150 0.000 2.253 8 G HA2 0.056 4.016 3.960 0.000 0.000 0.209 8 G HA3 0.056 4.016 3.960 0.000 0.000 0.209 8 G C 0.362 175.288 174.900 0.044 0.000 0.997 8 G CA -0.151 44.993 45.100 0.074 0.000 0.640 8 G HN 1.082 nan 8.290 nan 0.000 0.496 9 A N 0.980 123.839 122.820 0.066 0.000 2.498 9 A HA 0.627 4.947 4.320 0.000 0.000 0.239 9 A C 0.792 178.387 177.584 0.018 0.000 1.068 9 A CA 0.244 52.307 52.037 0.043 0.000 0.766 9 A CB 0.174 19.208 19.000 0.057 0.000 1.003 9 A HN 0.864 nan 8.150 nan 0.000 0.497 10 L N 1.874 123.094 121.223 -0.006 0.000 2.418 10 L HA 0.270 4.610 4.340 0.000 0.000 0.265 10 L C 0.077 176.930 176.870 -0.028 0.000 1.143 10 L CA -0.268 54.550 54.840 -0.036 0.000 0.809 10 L CB 0.703 42.744 42.059 -0.031 0.000 1.124 10 L HN 0.561 nan 8.230 nan 0.000 0.456 11 I N 1.677 122.212 120.570 -0.059 0.000 2.363 11 I HA 0.084 4.254 4.170 0.000 0.000 0.292 11 I C 0.494 176.600 176.117 -0.018 0.000 1.075 11 I CA -0.035 61.244 61.300 -0.036 0.000 1.333 11 I CB 0.796 38.757 38.000 -0.066 0.000 1.415 11 I HN 0.643 nan 8.210 nan 0.000 0.502 12 T N 4.995 119.550 114.554 0.000 0.000 2.929 12 T HA 0.556 4.906 4.350 0.000 0.000 0.284 12 T C -2.397 172.315 174.700 0.020 0.000 1.014 12 T CA -2.053 60.051 62.100 0.007 0.000 1.051 12 T CB 1.645 70.517 68.868 0.007 0.000 1.028 12 T HN 0.256 nan 8.240 nan 0.000 0.485 13 P HA 0.216 nan 4.420 nan 0.000 0.274 13 P C 0.376 177.696 177.300 0.034 0.000 1.237 13 P CA -0.653 62.466 63.100 0.032 0.000 0.793 13 P CB 0.957 32.676 31.700 0.032 0.000 0.977 14 C N 0.777 120.102 119.300 0.041 0.000 2.611 14 C HA 0.586 5.046 4.460 0.000 0.000 0.282 14 C C 0.924 175.934 174.990 0.034 0.000 1.321 14 C CA 0.980 60.022 59.018 0.041 0.000 1.747 14 C CB -1.061 26.713 27.740 0.056 0.000 2.124 14 C HN 0.732 nan 8.230 nan 0.000 0.531 15 A N -0.037 122.805 122.820 0.036 0.000 2.593 15 A HA 0.763 5.083 4.320 0.000 0.000 0.304 15 A C -0.795 176.814 177.584 0.042 0.000 1.233 15 A CA 0.196 52.255 52.037 0.036 0.000 0.661 15 A CB -0.154 18.869 19.000 0.038 0.000 1.338 15 A HN 0.966 nan 8.150 nan 0.000 0.495 16 A N 0.225 123.073 122.820 0.047 0.000 2.454 16 A HA 0.539 4.859 4.320 0.000 0.000 0.260 16 A C -0.185 177.442 177.584 0.072 0.000 1.106 16 A CA 0.104 52.174 52.037 0.055 0.000 0.780 16 A CB -0.410 18.623 19.000 0.054 0.000 1.044 16 A HN 0.557 nan 8.150 nan 0.000 0.498 17 E N 2.016 122.262 120.200 0.075 0.000 2.151 17 E HA 0.333 4.683 4.350 0.000 0.000 0.275 17 E C -0.862 175.815 176.600 0.129 0.000 0.936 17 E CA -0.361 56.096 56.400 0.094 0.000 0.777 17 E CB 1.598 31.342 29.700 0.074 0.000 1.108 17 E HN 0.728 nan 8.360 nan 0.000 0.401 18 E N 1.121 121.440 120.200 0.198 0.000 2.166 18 E HA 0.131 4.481 4.350 0.000 0.000 0.275 18 E C 0.247 177.055 176.600 0.347 0.000 0.941 18 E CA -0.203 56.360 56.400 0.272 0.000 0.784 18 E CB 1.530 31.446 29.700 0.360 0.000 1.115 18 E HN 0.560 nan 8.360 nan 0.000 0.399 19 S N 2.798 118.677 115.700 0.299 0.000 2.502 19 S HA 0.100 4.570 4.470 0.000 0.000 0.228 19 S C 0.584 175.440 174.600 0.427 0.000 1.061 19 S CA -0.073 58.320 58.200 0.321 0.000 0.935 19 S CB 0.247 63.576 63.200 0.215 0.000 0.809 19 S HN 0.227 nan 8.310 nan 0.000 0.510 20 K N 1.439 122.025 120.400 0.311 0.000 2.174 20 K HA 0.359 4.679 4.320 0.000 0.000 0.275 20 K C -0.813 175.857 176.600 0.116 0.000 1.015 20 K CA -0.747 55.679 56.287 0.231 0.000 0.933 20 K CB 1.002 33.572 32.500 0.117 0.000 1.025 20 K HN 0.219 nan 8.250 nan 0.000 0.463 21 L N 5.052 126.324 121.223 0.083 0.000 2.615 21 L HA 0.044 4.384 4.340 0.000 0.000 0.271 21 L C -2.340 174.276 176.870 -0.423 0.000 1.183 21 L CA -0.857 53.846 54.840 -0.229 0.000 0.933 21 L CB -0.281 41.783 42.059 0.007 0.000 1.199 21 L HN 0.408 nan 8.230 nan 0.000 0.487 22 P HA 0.223 nan 4.420 nan 0.000 0.271 22 P C -0.980 176.081 177.300 -0.397 0.000 1.216 22 P CA -0.095 62.707 63.100 -0.495 0.000 0.776 22 P CB 0.583 31.932 31.700 -0.584 0.000 0.881 23 I N 2.823 123.214 120.570 -0.298 0.000 2.474 23 I HA 0.379 4.549 4.170 0.000 0.000 0.294 23 I C 0.446 176.447 176.117 -0.194 0.000 1.005 23 I CA -0.672 60.456 61.300 -0.288 0.000 1.113 23 I CB 1.446 39.251 38.000 -0.325 0.000 1.289 23 I HN 0.484 nan 8.210 nan 0.000 0.436 24 N N 4.171 122.774 118.700 -0.161 0.000 3.283 24 N HA 0.462 5.202 4.740 0.000 0.000 0.338 24 N C 0.368 175.831 175.510 -0.078 0.000 1.517 24 N CA -0.449 52.536 53.050 -0.108 0.000 0.733 24 N CB 0.648 39.074 38.487 -0.102 0.000 1.797 24 N HN 0.400 nan 8.380 nan 0.000 0.637 25 A N -0.642 122.144 122.820 -0.056 0.000 2.119 25 A HA 0.161 4.481 4.320 0.000 0.000 0.217 25 A C 1.765 179.330 177.584 -0.031 0.000 1.153 25 A CA 0.741 52.755 52.037 -0.039 0.000 0.692 25 A CB -0.886 18.092 19.000 -0.036 0.000 0.799 25 A HN 0.534 nan 8.150 nan 0.000 0.458 26 L N -1.261 119.942 121.223 -0.033 0.000 2.416 26 L HA 0.010 4.350 4.340 0.000 0.000 0.216 26 L C 2.507 179.409 176.870 0.053 0.000 1.098 26 L CA 0.514 55.352 54.840 -0.003 0.000 0.840 26 L CB -0.161 41.872 42.059 -0.042 0.000 0.981 26 L HN 0.228 nan 8.230 nan 0.000 0.462 27 S N 0.742 116.446 115.700 0.008 0.000 2.368 27 S HA -0.207 4.263 4.470 0.000 0.000 0.226 27 S C 1.701 176.357 174.600 0.093 0.000 1.044 27 S CA 1.838 60.045 58.200 0.013 0.000 1.062 27 S CB -0.374 62.754 63.200 -0.119 0.000 0.931 27 S HN 0.461 nan 8.310 nan 0.000 0.440 28 N N 1.264 120.029 118.700 0.108 0.000 2.289 28 N HA 0.003 4.743 4.740 0.000 0.000 0.184 28 N C 1.701 177.235 175.510 0.039 0.000 1.016 28 N CA 0.830 53.948 53.050 0.113 0.000 0.872 28 N CB -0.557 37.978 38.487 0.080 0.000 0.973 28 N HN 0.273 nan 8.380 nan 0.000 0.433 29 S N 0.366 116.085 115.700 0.033 0.000 2.399 29 S HA -0.056 4.414 4.470 0.000 0.000 0.231 29 S C 1.720 176.340 174.600 0.033 0.000 1.022 29 S CA 0.534 58.731 58.200 -0.005 0.000 0.983 29 S CB -0.008 63.221 63.200 0.048 0.000 0.803 29 S HN 0.250 nan 8.310 nan 0.000 0.480 30 L N -0.310 120.952 121.223 0.064 0.000 2.262 30 L HA 0.529 4.869 4.340 0.000 0.000 0.197 30 L C 0.121 177.044 176.870 0.089 0.000 1.073 30 L CA 1.184 56.054 54.840 0.050 0.000 0.800 30 L CB 0.128 41.988 42.059 -0.332 0.000 0.987 30 L HN 0.252 nan 8.230 nan 0.000 0.470 31 L N -0.957 120.303 121.223 0.062 0.000 2.464 31 L HA 0.400 4.740 4.340 0.000 0.000 0.266 31 L C 0.548 177.424 176.870 0.009 0.000 0.965 31 L CA -0.349 54.516 54.840 0.041 0.000 0.833 31 L CB 1.697 43.815 42.059 0.098 0.000 1.296 31 L HN -0.001 nan 8.230 nan 0.000 0.405 32 R N 1.067 121.454 120.500 -0.187 0.000 2.175 32 R HA 0.155 4.495 4.340 0.000 0.000 0.202 32 R C 0.015 176.039 176.300 -0.459 0.000 1.018 32 R CA 0.247 56.134 56.100 -0.355 0.000 1.029 32 R CB 0.142 30.278 30.300 -0.273 0.000 0.959 32 R HN 0.640 nan 8.270 nan 0.000 0.480 33 H N 0.711 119.654 119.070 -0.212 0.000 2.970 33 H HA 0.067 4.623 4.556 0.000 0.000 0.226 33 H C 0.506 175.810 175.328 -0.040 0.000 1.909 33 H CA -0.363 55.605 56.048 -0.134 0.000 1.388 33 H CB -0.078 29.663 29.762 -0.035 0.000 1.773 33 H HN 0.353 nan 8.280 nan 0.000 0.559 34 H N 0.614 119.773 119.070 0.148 0.000 2.352 34 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 34 H C 1.530 176.930 175.328 0.120 0.000 1.097 34 H CA 0.834 56.944 56.048 0.104 0.000 1.311 34 H CB 0.261 30.059 29.762 0.060 0.000 1.377 34 H HN 0.479 nan 8.280 nan 0.000 0.504 35 N N 0.215 119.042 118.700 0.211 0.000 2.519 35 N HA -0.092 4.648 4.740 0.000 0.000 0.186 35 N C 1.326 176.938 175.510 0.171 0.000 1.062 35 N CA 0.693 53.840 53.050 0.161 0.000 0.910 35 N CB 0.009 38.554 38.487 0.096 0.000 0.958 35 N HN 0.394 nan 8.380 nan 0.000 0.445 36 M N -0.105 119.606 119.600 0.185 0.000 2.419 36 M HA 0.085 4.565 4.480 0.000 0.000 0.264 36 M C 0.116 176.580 176.300 0.273 0.000 1.082 36 M CA 0.380 55.797 55.300 0.196 0.000 1.119 36 M CB -0.080 32.624 32.600 0.175 0.000 1.398 36 M HN -0.236 nan 8.290 nan 0.000 0.453 37 V N 1.332 121.416 119.914 0.282 0.000 2.427 37 V HA 0.332 4.452 4.120 0.000 0.000 0.286 37 V C -0.649 175.682 176.094 0.395 0.000 1.034 37 V CA -0.742 61.730 62.300 0.287 0.000 0.893 37 V CB 0.953 32.927 31.823 0.252 0.000 0.982 37 V HN 0.397 nan 8.190 nan 0.000 0.452 38 Y N 2.398 122.854 120.300 0.259 0.000 2.625 38 Y HA 0.911 5.461 4.550 0.000 0.000 0.338 38 Y C -0.478 175.522 175.900 0.167 0.000 1.123 38 Y CA -1.459 56.801 58.100 0.268 0.000 1.046 38 Y CB 1.509 40.082 38.460 0.189 0.000 1.299 38 Y HN 0.695 nan 8.280 nan 0.000 0.464 39 A N 1.452 124.354 122.820 0.137 0.000 2.337 39 A HA 0.677 4.997 4.320 0.000 0.000 0.329 39 A C -0.061 177.618 177.584 0.158 0.000 1.146 39 A CA -0.350 51.573 52.037 -0.190 0.000 0.800 39 A CB 0.472 19.121 19.000 -0.585 0.000 1.220 39 A HN 1.093 nan 8.150 nan 0.000 0.472 40 T N 0.017 114.668 114.554 0.162 0.000 2.898 40 T HA 0.559 4.909 4.350 0.000 0.000 0.301 40 T C 0.424 175.191 174.700 0.113 0.000 1.049 40 T CA 0.411 62.649 62.100 0.231 0.000 1.095 40 T CB 0.785 69.801 68.868 0.247 0.000 0.976 40 T HN 1.469 nan 8.240 nan 0.000 0.539 41 T N -2.075 112.540 114.554 0.102 0.000 2.804 41 T HA 0.482 4.832 4.350 0.000 0.000 0.290 41 T C 1.422 176.150 174.700 0.046 0.000 1.099 41 T CA -0.204 61.936 62.100 0.067 0.000 1.011 41 T CB 1.187 70.098 68.868 0.073 0.000 1.291 41 T HN 0.781 nan 8.240 nan 0.000 0.523 42 S N 0.038 115.757 115.700 0.032 0.000 2.469 42 S HA -0.119 4.351 4.470 0.000 0.000 0.238 42 S C 1.793 176.392 174.600 -0.003 0.000 0.998 42 S CA 0.465 58.672 58.200 0.012 0.000 0.957 42 S CB -0.723 62.483 63.200 0.011 0.000 0.764 42 S HN 0.721 nan 8.310 nan 0.000 0.514 43 R N 1.577 122.083 120.500 0.009 0.000 2.159 43 R HA -0.042 4.298 4.340 0.000 0.000 0.237 43 R C 2.085 178.376 176.300 -0.015 0.000 1.131 43 R CA 1.501 57.600 56.100 -0.001 0.000 0.982 43 R CB -0.490 29.817 30.300 0.012 0.000 0.868 43 R HN 0.736 nan 8.270 nan 0.000 0.453 44 S N -0.871 114.824 115.700 -0.009 0.000 2.557 44 S HA 0.260 4.730 4.470 0.000 0.000 0.223 44 S C 1.728 176.301 174.600 -0.045 0.000 0.969 44 S CA 0.116 58.303 58.200 -0.022 0.000 0.927 44 S CB 0.930 64.128 63.200 -0.003 0.000 0.806 44 S HN 0.263 nan 8.310 nan 0.000 0.489 45 A N 2.099 124.884 122.820 -0.058 0.000 1.940 45 A HA 0.139 4.459 4.320 0.000 0.000 0.219 45 A C 2.243 179.721 177.584 -0.177 0.000 1.176 45 A CA 1.609 53.584 52.037 -0.103 0.000 0.631 45 A CB -1.617 17.321 19.000 -0.103 0.000 0.814 45 A HN 0.653 nan 8.150 nan 0.000 0.446 46 G N -0.236 108.464 108.800 -0.168 0.000 2.422 46 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 46 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 46 G C 1.535 176.336 174.900 -0.164 0.000 1.146 46 G CA 1.033 46.011 45.100 -0.204 0.000 0.769 46 G HN 0.455 nan 8.290 nan 0.000 0.547 47 L N -0.334 120.826 121.223 -0.104 0.000 2.056 47 L HA -0.006 4.334 4.340 0.000 0.000 0.207 47 L C 2.894 179.727 176.870 -0.062 0.000 1.078 47 L CA 1.164 55.962 54.840 -0.069 0.000 0.749 47 L CB -0.321 41.710 42.059 -0.047 0.000 0.901 47 L HN 0.127 nan 8.230 nan 0.000 0.433 48 R N 0.453 120.910 120.500 -0.072 0.000 2.081 48 R HA -0.173 4.167 4.340 0.000 0.000 0.235 48 R C 2.240 178.494 176.300 -0.076 0.000 1.131 48 R CA 1.595 57.666 56.100 -0.048 0.000 0.960 48 R CB -0.440 29.835 30.300 -0.041 0.000 0.856 48 R HN 0.362 nan 8.270 nan 0.000 0.436 49 Q N -0.022 119.651 119.800 -0.212 0.000 2.112 49 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 49 Q C 1.993 177.941 176.000 -0.087 0.000 0.987 49 Q CA 2.209 57.806 55.803 -0.344 0.000 0.858 49 Q CB -0.104 28.122 28.738 -0.853 0.000 0.905 49 Q HN 0.341 nan 8.270 nan 0.000 0.420 50 K N 0.489 120.852 120.400 -0.062 0.000 2.057 50 K HA -0.151 4.169 4.320 0.000 0.000 0.207 50 K C 2.046 178.724 176.600 0.130 0.000 1.049 50 K CA 1.022 57.336 56.287 0.045 0.000 0.931 50 K CB -0.052 32.455 32.500 0.010 0.000 0.714 50 K HN 0.026 nan 8.250 nan 0.000 0.440 51 K N 0.982 121.448 120.400 0.109 0.000 2.057 51 K HA -0.104 4.216 4.320 0.000 0.000 0.206 51 K C 1.924 178.712 176.600 0.314 0.000 1.050 51 K CA 1.321 57.709 56.287 0.168 0.000 0.935 51 K CB 0.155 32.721 32.500 0.109 0.000 0.715 51 K HN 0.121 nan 8.250 nan 0.000 0.439 52 V N -1.359 118.715 119.914 0.267 0.000 3.306 52 V HA 0.047 4.167 4.120 0.000 0.000 0.264 52 V C 0.370 176.616 176.094 0.253 0.000 1.149 52 V CA 0.534 63.019 62.300 0.309 0.000 1.143 52 V CB -0.024 31.922 31.823 0.206 0.000 0.767 52 V HN 0.009 nan 8.190 nan 0.000 0.476 53 T N 4.382 119.135 114.554 0.330 0.000 2.738 53 T HA 0.693 5.043 4.350 0.000 0.000 0.298 53 T C -0.744 174.142 174.700 0.310 0.000 0.962 53 T CA -0.005 62.274 62.100 0.298 0.000 0.972 53 T CB 0.093 69.241 68.868 0.466 0.000 0.928 53 T HN 0.636 nan 8.240 nan 0.000 0.474 54 F N -0.222 119.836 119.950 0.179 0.000 2.741 54 F HA 0.643 5.170 4.527 -0.000 0.000 0.311 54 F C -1.089 174.765 175.800 0.089 0.000 1.149 54 F CA -1.714 56.355 58.000 0.116 0.000 0.930 54 F CB 0.709 39.767 39.000 0.097 0.000 1.312 54 F HN 0.207 nan 8.300 nan 0.000 0.450 55 D N 0.712 121.311 120.400 0.332 0.000 2.302 55 D HA 0.497 5.137 4.640 0.000 0.000 0.248 55 D C -0.906 175.560 176.300 0.276 0.000 1.094 55 D CA 0.009 54.140 54.000 0.219 0.000 0.897 55 D CB 0.906 41.807 40.800 0.168 0.000 1.200 55 D HN 0.578 nan 8.370 nan 0.000 0.429 56 R N 2.292 122.900 120.500 0.179 0.000 2.494 56 R HA 0.590 4.930 4.340 0.000 0.000 0.305 56 R C -1.037 175.277 176.300 0.024 0.000 0.959 56 R CA -0.719 55.461 56.100 0.134 0.000 0.864 56 R CB 1.134 31.484 30.300 0.083 0.000 1.159 56 R HN 0.305 nan 8.270 nan 0.000 0.446 57 L N 1.759 122.979 121.223 -0.004 0.000 2.346 57 L HA 0.512 4.852 4.340 0.000 0.000 0.274 57 L C -0.666 176.153 176.870 -0.084 0.000 1.007 57 L CA -0.235 54.557 54.840 -0.080 0.000 0.818 57 L CB 1.924 43.959 42.059 -0.040 0.000 1.284 57 L HN 0.549 nan 8.230 nan 0.000 0.424 58 Q N 1.671 121.394 119.800 -0.129 0.000 2.285 58 Q HA 0.698 5.038 4.340 0.000 0.000 0.269 58 Q C -1.831 174.103 176.000 -0.110 0.000 1.030 58 Q CA -0.505 55.233 55.803 -0.110 0.000 0.788 58 Q CB 2.564 31.222 28.738 -0.134 0.000 1.266 58 Q HN 0.425 nan 8.270 nan 0.000 0.438 59 V N 5.349 125.216 119.914 -0.078 0.000 2.376 59 V HA 0.419 4.539 4.120 0.000 0.000 0.287 59 V C -0.667 175.408 176.094 -0.032 0.000 1.015 59 V CA -0.569 61.691 62.300 -0.067 0.000 0.834 59 V CB 1.297 33.082 31.823 -0.063 0.000 1.001 59 V HN 0.675 nan 8.190 nan 0.000 0.428 60 L N 5.673 126.839 121.223 -0.094 0.000 2.280 60 L HA 0.610 4.950 4.340 0.000 0.000 0.287 60 L C -0.120 176.748 176.870 -0.004 0.000 1.023 60 L CA -0.541 54.205 54.840 -0.157 0.000 0.819 60 L CB 1.504 43.302 42.059 -0.434 0.000 1.212 60 L HN 0.696 nan 8.230 nan 0.000 0.420 61 D N 0.536 121.010 120.400 0.123 0.000 2.588 61 D HA 0.134 4.774 4.640 0.000 0.000 0.268 61 D C 0.331 176.693 176.300 0.105 0.000 1.176 61 D CA -0.622 53.437 54.000 0.099 0.000 1.080 61 D CB 0.828 41.691 40.800 0.104 0.000 1.186 61 D HN 0.291 nan 8.370 nan 0.000 0.619 62 D N -1.252 119.149 120.400 0.001 0.000 2.144 62 D HA -0.148 4.492 4.640 0.000 0.000 0.200 62 D C 1.746 178.045 176.300 -0.001 0.000 0.978 62 D CA 1.063 55.041 54.000 -0.037 0.000 0.833 62 D CB -0.086 40.644 40.800 -0.117 0.000 0.961 62 D HN 0.409 nan 8.370 nan 0.000 0.470 63 H N -0.227 118.907 119.070 0.106 0.000 2.352 63 H HA -0.156 4.400 4.556 0.000 0.000 0.299 63 H C 1.999 177.367 175.328 0.067 0.000 1.097 63 H CA 0.911 57.014 56.048 0.092 0.000 1.311 63 H CB -0.664 29.177 29.762 0.132 0.000 1.377 63 H HN 0.333 nan 8.280 nan 0.000 0.504 64 Y N 1.865 122.206 120.300 0.067 0.000 2.114 64 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 64 Y C 2.711 178.561 175.900 -0.083 0.000 1.143 64 Y CA 1.681 59.696 58.100 -0.141 0.000 1.135 64 Y CB -0.098 38.188 38.460 -0.291 0.000 0.980 64 Y HN -0.056 nan 8.280 nan 0.000 0.499 65 R N 0.057 120.611 120.500 0.091 0.000 2.115 65 R HA -0.145 4.195 4.340 0.000 0.000 0.230 65 R C 1.728 178.001 176.300 -0.044 0.000 1.111 65 R CA 1.380 57.482 56.100 0.002 0.000 0.976 65 R CB -0.289 30.055 30.300 0.073 0.000 0.870 65 R HN 0.423 nan 8.270 nan 0.000 0.445 66 D N 0.030 120.426 120.400 -0.006 0.000 2.097 66 D HA -0.119 4.521 4.640 0.000 0.000 0.195 66 D C 1.954 178.237 176.300 -0.028 0.000 0.989 66 D CA 1.072 55.074 54.000 0.002 0.000 0.827 66 D CB -0.202 40.630 40.800 0.053 0.000 0.966 66 D HN -0.024 nan 8.370 nan 0.000 0.456 67 V N 1.081 120.960 119.914 -0.059 0.000 2.343 67 V HA -0.197 3.924 4.120 0.000 0.000 0.247 67 V C 2.446 178.466 176.094 -0.123 0.000 1.051 67 V CA 1.013 63.261 62.300 -0.086 0.000 1.036 67 V CB -0.447 31.298 31.823 -0.130 0.000 0.654 67 V HN 0.140 nan 8.190 nan 0.000 0.451 68 L N 0.544 121.626 121.223 -0.236 0.000 2.046 68 L HA -0.178 4.162 4.340 0.000 0.000 0.208 68 L C 2.390 179.190 176.870 -0.116 0.000 1.077 68 L CA 2.181 56.881 54.840 -0.234 0.000 0.747 68 L CB -0.848 41.001 42.059 -0.351 0.000 0.896 68 L HN 0.264 nan 8.230 nan 0.000 0.432 69 K N -0.486 119.865 120.400 -0.082 0.000 2.063 69 K HA -0.218 4.102 4.320 0.000 0.000 0.208 69 K C 1.924 178.506 176.600 -0.030 0.000 1.048 69 K CA 1.949 58.209 56.287 -0.044 0.000 0.928 69 K CB -0.082 32.402 32.500 -0.027 0.000 0.713 69 K HN 0.530 nan 8.250 nan 0.000 0.442 70 E N 0.043 120.229 120.200 -0.022 0.000 2.072 70 E HA -0.167 4.183 4.350 0.000 0.000 0.191 70 E C 2.073 178.671 176.600 -0.003 0.000 0.985 70 E CA 1.411 57.810 56.400 -0.002 0.000 0.801 70 E CB -0.054 29.657 29.700 0.018 0.000 0.750 70 E HN 0.337 nan 8.360 nan 0.000 0.452 71 M N 0.652 120.247 119.600 -0.008 0.000 2.117 71 M HA -0.161 4.319 4.480 0.000 0.000 0.262 71 M C 2.119 178.393 176.300 -0.044 0.000 1.065 71 M CA 1.438 56.725 55.300 -0.021 0.000 1.114 71 M CB -0.120 32.467 32.600 -0.022 0.000 1.361 71 M HN -0.052 nan 8.290 nan 0.000 0.408 72 K N 0.310 120.683 120.400 -0.046 0.000 2.057 72 K HA -0.078 4.242 4.320 0.000 0.000 0.207 72 K C 2.126 178.710 176.600 -0.027 0.000 1.049 72 K CA 1.400 57.663 56.287 -0.041 0.000 0.931 72 K CB -0.264 32.211 32.500 -0.041 0.000 0.714 72 K HN 0.294 nan 8.250 nan 0.000 0.440 73 A N 1.914 124.721 122.820 -0.022 0.000 1.933 73 A HA -0.204 4.116 4.320 0.000 0.000 0.218 73 A C 1.873 179.447 177.584 -0.017 0.000 1.175 73 A CA 1.554 53.583 52.037 -0.014 0.000 0.628 73 A CB -0.252 18.743 19.000 -0.009 0.000 0.814 73 A HN 0.201 nan 8.150 nan 0.000 0.444 74 K N -0.426 119.961 120.400 -0.023 0.000 2.103 74 K HA 0.052 4.372 4.320 0.000 0.000 0.204 74 K C 2.271 178.848 176.600 -0.038 0.000 1.052 74 K CA 0.928 57.196 56.287 -0.031 0.000 0.945 74 K CB -0.289 32.185 32.500 -0.042 0.000 0.722 74 K HN 0.413 nan 8.250 nan 0.000 0.443 75 A N 1.678 124.473 122.820 -0.041 0.000 1.972 75 A HA -0.179 4.142 4.320 0.000 0.000 0.219 75 A C 2.151 179.725 177.584 -0.016 0.000 1.169 75 A CA 2.041 54.059 52.037 -0.032 0.000 0.635 75 A CB -0.661 18.322 19.000 -0.028 0.000 0.810 75 A HN 0.396 nan 8.150 nan 0.000 0.446 76 S N -0.136 115.556 115.700 -0.013 0.000 2.474 76 S HA -0.140 4.330 4.470 0.000 0.000 0.235 76 S C 1.732 176.328 174.600 -0.006 0.000 0.997 76 S CA 1.806 60.003 58.200 -0.006 0.000 0.949 76 S CB -1.142 62.054 63.200 -0.005 0.000 0.766 76 S HN 0.810 nan 8.310 nan 0.000 0.517 77 T N -0.671 113.876 114.554 -0.012 0.000 3.081 77 T HA 0.264 4.614 4.350 0.000 0.000 0.255 77 T C 0.524 175.216 174.700 -0.013 0.000 1.113 77 T CA -0.044 62.050 62.100 -0.012 0.000 1.082 77 T CB -0.518 68.341 68.868 -0.015 0.000 0.939 77 T HN 0.184 nan 8.240 nan 0.000 0.506 78 V N 2.065 121.970 119.914 -0.015 0.000 2.614 78 V HA 0.341 4.461 4.120 0.000 0.000 0.291 78 V C 0.206 176.297 176.094 -0.005 0.000 1.049 78 V CA -0.707 61.583 62.300 -0.017 0.000 1.038 78 V CB 1.067 32.875 31.823 -0.026 0.000 0.980 78 V HN 0.380 nan 8.190 nan 0.000 0.481 79 K N 3.457 123.854 120.400 -0.005 0.000 2.307 79 K HA 0.749 5.069 4.320 0.000 0.000 0.263 79 K C -0.677 175.924 176.600 0.002 0.000 0.973 79 K CA -0.426 55.863 56.287 0.003 0.000 0.846 79 K CB 1.524 34.027 32.500 0.005 0.000 1.100 79 K HN 0.849 nan 8.250 nan 0.000 0.438 80 A N 4.015 126.841 122.820 0.009 0.000 2.374 80 A HA 0.498 4.818 4.320 0.000 0.000 0.317 80 A C -1.204 176.395 177.584 0.024 0.000 1.094 80 A CA -0.937 51.106 52.037 0.009 0.000 0.765 80 A CB 0.990 19.990 19.000 -0.000 0.000 1.268 80 A HN 0.837 nan 8.150 nan 0.000 0.438 81 K N 1.872 122.289 120.400 0.029 0.000 2.123 81 K HA 0.751 5.071 4.320 0.000 0.000 0.248 81 K C -1.133 175.495 176.600 0.047 0.000 0.969 81 K CA -0.641 55.667 56.287 0.036 0.000 0.882 81 K CB 1.214 33.732 32.500 0.030 0.000 1.080 81 K HN 0.516 nan 8.250 nan 0.000 0.441 82 L N 2.286 123.535 121.223 0.042 0.000 2.371 82 L HA 0.180 4.520 4.340 0.000 0.000 0.272 82 L C -0.244 176.622 176.870 -0.007 0.000 1.124 82 L CA -0.987 53.872 54.840 0.032 0.000 0.816 82 L CB 0.656 42.729 42.059 0.024 0.000 1.129 82 L HN 0.516 nan 8.230 nan 0.000 0.448 83 L N 2.123 123.330 121.223 -0.027 0.000 2.375 83 L HA 0.265 4.605 4.340 0.000 0.000 0.271 83 L C 0.524 177.311 176.870 -0.138 0.000 1.107 83 L CA 0.367 55.174 54.840 -0.056 0.000 0.806 83 L CB 1.619 43.650 42.059 -0.046 0.000 1.146 83 L HN 0.731 nan 8.230 nan 0.000 0.447 84 S N 1.490 117.116 115.700 -0.124 0.000 2.600 84 S HA 0.186 4.656 4.470 0.000 0.000 0.265 84 S C 1.321 175.804 174.600 -0.195 0.000 1.325 84 S CA -0.576 57.532 58.200 -0.154 0.000 1.002 84 S CB 0.749 63.888 63.200 -0.101 0.000 0.921 84 S HN 0.349 nan 8.310 nan 0.000 0.554 85 V N 2.099 121.878 119.914 -0.223 0.000 2.332 85 V HA -0.196 3.924 4.120 0.000 0.000 0.248 85 V C 2.858 178.843 176.094 -0.181 0.000 1.055 85 V CA 2.217 64.365 62.300 -0.253 0.000 1.038 85 V CB -1.306 30.317 31.823 -0.334 0.000 0.651 85 V HN 0.975 nan 8.190 nan 0.000 0.450 86 E N 0.662 120.780 120.200 -0.137 0.000 2.077 86 E HA -0.270 4.080 4.350 0.000 0.000 0.193 86 E C 1.958 178.489 176.600 -0.115 0.000 0.989 86 E CA 1.548 57.882 56.400 -0.110 0.000 0.800 86 E CB -0.465 29.187 29.700 -0.080 0.000 0.746 86 E HN 0.718 nan 8.360 nan 0.000 0.452 87 E N 1.242 121.370 120.200 -0.119 0.000 2.077 87 E HA -0.120 4.230 4.350 0.000 0.000 0.193 87 E C 2.163 178.652 176.600 -0.184 0.000 0.989 87 E CA 1.217 57.538 56.400 -0.131 0.000 0.800 87 E CB -0.172 29.462 29.700 -0.110 0.000 0.746 87 E HN 0.371 nan 8.360 nan 0.000 0.452 88 A N 0.643 123.353 122.820 -0.184 0.000 1.933 88 A HA -0.188 4.132 4.320 0.000 0.000 0.218 88 A C 2.402 179.880 177.584 -0.176 0.000 1.175 88 A CA 1.142 53.061 52.037 -0.197 0.000 0.628 88 A CB -0.784 18.118 19.000 -0.162 0.000 0.814 88 A HN 0.360 nan 8.150 nan 0.000 0.444 89 C N -0.601 118.610 119.300 -0.148 0.000 2.429 89 C HA -0.062 4.398 4.460 0.000 0.000 0.277 89 C C 2.639 177.553 174.990 -0.127 0.000 1.262 89 C CA 1.305 60.249 59.018 -0.124 0.000 1.733 89 C CB -1.036 26.636 27.740 -0.112 0.000 2.010 89 C HN 0.612 nan 8.230 nan 0.000 0.483 90 K N 0.532 120.856 120.400 -0.127 0.000 2.283 90 K HA -0.012 4.308 4.320 0.000 0.000 0.202 90 K C 1.484 178.016 176.600 -0.114 0.000 1.048 90 K CA 0.904 57.130 56.287 -0.101 0.000 0.948 90 K CB -0.171 32.279 32.500 -0.084 0.000 0.742 90 K HN 0.503 nan 8.250 nan 0.000 0.458 91 L N 0.974 122.072 121.223 -0.208 0.000 2.599 91 L HA -0.013 4.327 4.340 0.000 0.000 0.230 91 L C 0.251 176.989 176.870 -0.219 0.000 1.141 91 L CA 0.241 54.898 54.840 -0.304 0.000 0.877 91 L CB -0.132 41.621 42.059 -0.509 0.000 1.009 91 L HN 0.022 nan 8.230 nan 0.000 0.447 92 T N 1.557 116.011 114.554 -0.166 0.000 2.794 92 T HA 0.205 4.555 4.350 0.000 0.000 0.296 92 T C -2.317 172.244 174.700 -0.232 0.000 0.949 92 T CA -1.171 60.831 62.100 -0.164 0.000 1.101 92 T CB 0.931 69.719 68.868 -0.134 0.000 0.905 92 T HN -0.130 nan 8.240 nan 0.000 0.516 93 P HA 0.147 nan 4.420 nan 0.000 0.268 93 P C -1.909 175.112 177.300 -0.467 0.000 1.204 93 P CA -1.402 61.458 63.100 -0.399 0.000 0.768 93 P CB 0.165 31.761 31.700 -0.174 0.000 0.842 94 P HA -0.168 nan 4.420 nan 0.000 0.218 94 P C 0.621 177.547 177.300 -0.624 0.000 1.146 94 P CA 1.676 64.417 63.100 -0.597 0.000 0.813 94 P CB -0.153 31.157 31.700 -0.650 0.000 0.778 95 H N -1.994 116.951 119.070 -0.208 0.000 2.487 95 H HA 0.262 4.818 4.556 0.000 0.000 0.290 95 H C 0.426 175.673 175.328 -0.135 0.000 1.081 95 H CA -0.163 55.801 56.048 -0.139 0.000 1.116 95 H CB 0.093 29.790 29.762 -0.107 0.000 1.560 95 H HN 0.064 nan 8.280 nan 0.000 0.548 96 S N 1.160 116.793 115.700 -0.112 0.000 2.562 96 S HA 0.323 4.793 4.470 0.000 0.000 0.281 96 S C 0.652 175.188 174.600 -0.108 0.000 1.333 96 S CA -0.609 57.518 58.200 -0.121 0.000 1.052 96 S CB 0.415 63.535 63.200 -0.134 0.000 0.884 96 S HN 0.503 nan 8.310 nan 0.000 0.506 97 A N 4.950 127.690 122.820 -0.134 0.000 2.580 97 A HA 0.175 4.495 4.320 0.000 0.000 0.244 97 A C 0.628 178.172 177.584 -0.066 0.000 1.045 97 A CA 0.052 52.034 52.037 -0.093 0.000 0.761 97 A CB -0.379 18.547 19.000 -0.125 0.000 0.962 97 A HN 0.881 nan 8.150 nan 0.000 0.512 98 K N 2.488 122.844 120.400 -0.073 0.000 2.380 98 K HA 0.262 4.582 4.320 0.000 0.000 0.267 98 K C 0.349 176.837 176.600 -0.186 0.000 0.990 98 K CA 0.205 56.413 56.287 -0.131 0.000 0.946 98 K CB 0.375 32.806 32.500 -0.114 0.000 0.937 98 K HN 0.445 nan 8.250 nan 0.000 0.491 99 S N 0.613 116.080 115.700 -0.389 0.000 2.576 99 S HA 0.053 4.523 4.470 0.000 0.000 0.276 99 S C 0.650 175.032 174.600 -0.362 0.000 1.339 99 S CA -0.559 57.373 58.200 -0.448 0.000 1.039 99 S CB 0.677 63.236 63.200 -1.068 0.000 0.902 99 S HN 0.698 nan 8.310 nan 0.000 0.516 100 K N 2.432 122.603 120.400 -0.381 0.000 2.504 100 K HA 0.003 4.323 4.320 0.000 0.000 0.195 100 K C -0.177 176.037 176.600 -0.644 0.000 1.036 100 K CA 0.882 56.857 56.287 -0.520 0.000 0.984 100 K CB -0.136 31.969 32.500 -0.659 0.000 0.788 100 K HN 0.631 nan 8.250 nan 0.000 0.488 101 F N 0.541 120.374 119.950 -0.195 0.000 2.916 101 F HA 0.236 4.763 4.527 0.000 0.000 0.294 101 F C 1.081 176.777 175.800 -0.172 0.000 1.189 101 F CA -0.417 57.495 58.000 -0.146 0.000 1.369 101 F CB 0.335 39.291 39.000 -0.073 0.000 0.961 101 F HN 0.020 nan 8.300 nan 0.000 0.508 102 G N 0.917 109.681 108.800 -0.061 0.000 2.246 102 G HA2 -0.304 3.656 3.960 0.000 0.000 0.273 102 G HA3 -0.304 3.656 3.960 0.000 0.000 0.273 102 G C -0.411 174.540 174.900 0.085 0.000 1.055 102 G CA 0.435 45.537 45.100 0.003 0.000 0.851 102 G HN 0.646 nan 8.290 nan 0.000 0.500 103 Y N -2.949 117.306 120.300 -0.074 0.000 2.581 103 Y HA 0.739 5.289 4.550 0.000 0.000 0.337 103 Y C 0.294 176.167 175.900 -0.045 0.000 1.108 103 Y CA -1.089 56.975 58.100 -0.060 0.000 1.033 103 Y CB 0.636 39.053 38.460 -0.072 0.000 1.318 103 Y HN 0.632 nan 8.280 nan 0.000 0.459 104 G N 0.128 108.961 108.800 0.055 0.000 3.013 104 G HA2 0.544 4.504 3.960 0.000 0.000 0.278 104 G HA3 0.544 4.504 3.960 0.000 0.000 0.278 104 G C 0.271 175.181 174.900 0.018 0.000 1.353 104 G CA -0.803 44.279 45.100 -0.030 0.000 1.043 104 G HN 1.212 nan 8.290 nan 0.000 0.523 105 A N -0.316 122.470 122.820 -0.057 0.000 1.940 105 A HA -0.034 4.286 4.320 0.000 0.000 0.219 105 A C 2.251 179.771 177.584 -0.107 0.000 1.176 105 A CA 1.753 53.736 52.037 -0.089 0.000 0.631 105 A CB -0.314 18.590 19.000 -0.159 0.000 0.814 105 A HN 0.451 nan 8.150 nan 0.000 0.446 106 K N 0.095 120.427 120.400 -0.113 0.000 2.097 106 K HA -0.111 4.210 4.320 0.000 0.000 0.205 106 K C 1.313 177.878 176.600 -0.058 0.000 1.050 106 K CA 1.285 57.506 56.287 -0.111 0.000 0.938 106 K CB -0.461 31.974 32.500 -0.108 0.000 0.718 106 K HN 0.511 nan 8.250 nan 0.000 0.442 107 D N 0.943 121.338 120.400 -0.008 0.000 2.117 107 D HA -0.111 4.529 4.640 0.000 0.000 0.197 107 D C 2.123 178.420 176.300 -0.005 0.000 0.987 107 D CA 0.821 54.831 54.000 0.017 0.000 0.829 107 D CB -0.149 40.708 40.800 0.095 0.000 0.961 107 D HN -0.101 nan 8.370 nan 0.000 0.460 108 V N 1.442 121.369 119.914 0.022 0.000 2.261 108 V HA -0.229 3.891 4.120 0.000 0.000 0.246 108 V C 2.548 178.606 176.094 -0.061 0.000 1.047 108 V CA 1.569 63.862 62.300 -0.012 0.000 1.015 108 V CB -0.366 31.477 31.823 0.034 0.000 0.642 108 V HN 0.128 nan 8.190 nan 0.000 0.446 109 R N 0.377 120.829 120.500 -0.079 0.000 2.127 109 R HA -0.129 4.211 4.340 0.000 0.000 0.238 109 R C 1.740 177.995 176.300 -0.077 0.000 1.134 109 R CA 1.462 57.504 56.100 -0.097 0.000 0.975 109 R CB -0.392 29.827 30.300 -0.135 0.000 0.865 109 R HN 0.516 nan 8.270 nan 0.000 0.447 110 N N 0.797 119.458 118.700 -0.065 0.000 2.398 110 N HA 0.055 4.795 4.740 0.000 0.000 0.188 110 N C 0.287 175.767 175.510 -0.050 0.000 1.122 110 N CA 0.268 53.287 53.050 -0.052 0.000 0.866 110 N CB 0.209 38.670 38.487 -0.044 0.000 0.970 110 N HN 0.150 nan 8.380 nan 0.000 0.462 111 L N 0.375 121.562 121.223 -0.061 0.000 3.843 111 L HA -0.233 4.107 4.340 0.000 0.000 0.411 111 L C 0.326 177.161 176.870 -0.059 0.000 1.205 111 L CA 0.052 54.852 54.840 -0.066 0.000 0.945 111 L CB -2.670 39.354 42.059 -0.058 0.000 1.929 111 L HN 0.145 nan 8.230 nan 0.000 0.934 112 S N -0.272 115.393 115.700 -0.058 0.000 2.558 112 S HA 0.211 4.681 4.470 0.000 0.000 0.288 112 S C 1.589 176.154 174.600 -0.058 0.000 1.318 112 S CA 0.074 58.246 58.200 -0.047 0.000 1.056 112 S CB 1.664 64.843 63.200 -0.035 0.000 0.853 112 S HN 0.552 nan 8.310 nan 0.000 0.505 113 S N 3.673 119.353 115.700 -0.034 0.000 2.365 113 S HA -0.268 4.202 4.470 0.000 0.000 0.225 113 S C 1.772 176.354 174.600 -0.030 0.000 1.039 113 S CA 1.485 59.670 58.200 -0.025 0.000 1.033 113 S CB -0.758 62.436 63.200 -0.011 0.000 0.887 113 S HN 0.885 nan 8.310 nan 0.000 0.447 114 K N 1.631 122.020 120.400 -0.018 0.000 2.026 114 K HA -0.043 4.277 4.320 0.000 0.000 0.208 114 K C 2.422 178.967 176.600 -0.092 0.000 1.048 114 K CA 1.233 57.541 56.287 0.036 0.000 0.929 114 K CB -0.718 31.823 32.500 0.068 0.000 0.713 114 K HN 0.458 nan 8.250 nan 0.000 0.439 115 A N 0.657 123.261 122.820 -0.360 0.000 1.858 115 A HA -0.135 4.185 4.320 0.000 0.000 0.216 115 A C 2.272 179.594 177.584 -0.438 0.000 1.190 115 A CA 1.866 53.438 52.037 -0.775 0.000 0.617 115 A CB -0.854 17.891 19.000 -0.426 0.000 0.827 115 A HN 0.185 nan 8.150 nan 0.000 0.443 116 V N 1.043 120.821 119.914 -0.227 0.000 2.332 116 V HA -0.274 3.846 4.120 0.000 0.000 0.248 116 V C 2.307 178.347 176.094 -0.090 0.000 1.055 116 V CA 2.209 64.405 62.300 -0.173 0.000 1.038 116 V CB -1.031 30.737 31.823 -0.092 0.000 0.651 116 V HN 0.554 nan 8.190 nan 0.000 0.450 117 N N -0.398 118.284 118.700 -0.030 0.000 2.142 117 N HA -0.136 4.604 4.740 0.000 0.000 0.186 117 N C 1.782 177.239 175.510 -0.088 0.000 1.023 117 N CA 1.508 54.552 53.050 -0.009 0.000 0.852 117 N CB -0.447 37.993 38.487 -0.078 0.000 0.998 117 N HN 0.613 nan 8.380 nan 0.000 0.424 118 H N 0.453 119.431 119.070 -0.154 0.000 2.357 118 H HA 0.123 4.679 4.556 0.000 0.000 0.301 118 H C 2.043 177.323 175.328 -0.080 0.000 1.082 118 H CA 1.007 56.980 56.048 -0.126 0.000 1.342 118 H CB -0.092 29.587 29.762 -0.139 0.000 1.389 118 H HN 0.138 nan 8.280 nan 0.000 0.511 119 I N -0.342 120.212 120.570 -0.026 0.000 2.226 119 I HA -0.313 3.857 4.170 0.000 0.000 0.245 119 I C 1.951 178.060 176.117 -0.014 0.000 1.100 119 I CA 1.543 62.819 61.300 -0.040 0.000 1.374 119 I CB -0.296 37.606 38.000 -0.164 0.000 1.057 119 I HN 0.376 nan 8.210 nan 0.000 0.413 120 H N -0.043 119.036 119.070 0.016 0.000 2.353 120 H HA -0.161 4.395 4.556 0.000 0.000 0.300 120 H C 2.537 177.914 175.328 0.082 0.000 1.090 120 H CA 1.797 57.872 56.048 0.046 0.000 1.327 120 H CB 0.022 29.774 29.762 -0.017 0.000 1.383 120 H HN 0.385 nan 8.280 nan 0.000 0.508 121 S N -0.090 115.683 115.700 0.121 0.000 2.406 121 S HA -0.105 4.365 4.470 0.000 0.000 0.228 121 S C 2.239 176.864 174.600 0.042 0.000 1.020 121 S CA 1.034 59.258 58.200 0.041 0.000 0.965 121 S CB -0.581 62.581 63.200 -0.063 0.000 0.798 121 S HN 0.144 nan 8.310 nan 0.000 0.488 122 V N 0.874 120.826 119.914 0.064 0.000 2.358 122 V HA -0.110 4.010 4.120 0.000 0.000 0.246 122 V C 2.244 178.398 176.094 0.100 0.000 1.047 122 V CA 1.721 64.055 62.300 0.058 0.000 1.035 122 V CB -1.051 30.822 31.823 0.082 0.000 0.658 122 V HN 0.707 nan 8.190 nan 0.000 0.452 123 W N 1.451 122.747 121.300 -0.006 0.000 2.335 123 W HA -0.249 4.411 4.660 -0.000 0.000 0.311 123 W C 2.523 179.047 176.519 0.009 0.000 1.213 123 W CA 2.405 59.754 57.345 0.006 0.000 1.274 123 W CB -0.128 29.346 29.460 0.023 0.000 1.148 123 W HN 0.243 nan 8.180 nan 0.000 0.498 124 K N 0.528 120.999 120.400 0.119 0.000 2.057 124 K HA -0.260 4.060 4.320 0.000 0.000 0.207 124 K C 1.758 178.312 176.600 -0.077 0.000 1.049 124 K CA 2.219 58.515 56.287 0.016 0.000 0.931 124 K CB -0.604 31.937 32.500 0.068 0.000 0.714 124 K HN -0.000 nan 8.250 nan 0.000 0.440 125 D N 0.240 120.604 120.400 -0.061 0.000 2.144 125 D HA -0.143 4.497 4.640 0.000 0.000 0.199 125 D C 1.912 178.135 176.300 -0.128 0.000 0.984 125 D CA 0.949 54.903 54.000 -0.077 0.000 0.834 125 D CB 0.081 40.848 40.800 -0.055 0.000 0.955 125 D HN 0.219 nan 8.370 nan 0.000 0.465 126 L N -0.150 120.953 121.223 -0.199 0.000 2.093 126 L HA -0.113 4.227 4.340 0.000 0.000 0.208 126 L C 2.408 179.100 176.870 -0.297 0.000 1.085 126 L CA 0.602 55.279 54.840 -0.272 0.000 0.755 126 L CB -0.297 41.521 42.059 -0.402 0.000 0.904 126 L HN 0.219 nan 8.230 nan 0.000 0.435 127 L N -0.892 120.124 121.223 -0.344 0.000 2.109 127 L HA -0.120 4.220 4.340 0.000 0.000 0.207 127 L C 2.543 179.325 176.870 -0.147 0.000 1.086 127 L CA 0.929 55.613 54.840 -0.261 0.000 0.760 127 L CB -0.405 41.506 42.059 -0.247 0.000 0.910 127 L HN 0.274 nan 8.230 nan 0.000 0.437 128 E N -0.654 119.475 120.200 -0.119 0.000 2.230 128 E HA -0.061 4.289 4.350 0.000 0.000 0.192 128 E C 0.161 176.720 176.600 -0.069 0.000 0.987 128 E CA 0.497 56.851 56.400 -0.076 0.000 0.841 128 E CB 0.155 29.821 29.700 -0.057 0.000 0.783 128 E HN 0.268 nan 8.360 nan 0.000 0.481 129 D N 0.322 120.674 120.400 -0.081 0.000 2.593 129 D HA 0.070 4.710 4.640 0.000 0.000 0.251 129 D C -0.093 176.162 176.300 -0.076 0.000 1.140 129 D CA -0.343 53.618 54.000 -0.065 0.000 0.855 129 D CB 1.467 42.235 40.800 -0.054 0.000 1.267 129 D HN -0.097 nan 8.370 nan 0.000 0.532 130 T N 0.510 115.027 114.554 -0.062 0.000 3.228 130 T HA 0.233 4.583 4.350 0.000 0.000 0.278 130 T C 1.142 175.815 174.700 -0.044 0.000 1.014 130 T CA 0.379 62.442 62.100 -0.063 0.000 0.904 130 T CB -0.280 68.554 68.868 -0.057 0.000 1.110 130 T HN 0.207 nan 8.240 nan 0.000 0.541 131 V N -2.592 117.301 119.914 -0.036 0.000 3.137 131 V HA 0.352 4.472 4.120 0.000 0.000 0.236 131 V C 0.747 176.833 176.094 -0.013 0.000 1.260 131 V CA 0.041 62.328 62.300 -0.021 0.000 1.244 131 V CB -0.548 31.265 31.823 -0.017 0.000 1.016 131 V HN 0.320 nan 8.190 nan 0.000 0.477 132 T N 4.569 119.114 114.554 -0.015 0.000 2.765 132 T HA 0.258 4.608 4.350 0.000 0.000 0.284 132 T C -2.454 172.246 174.700 0.001 0.000 0.946 132 T CA -0.148 61.950 62.100 -0.002 0.000 1.185 132 T CB 0.251 69.118 68.868 -0.003 0.000 0.887 132 T HN 0.388 nan 8.240 nan 0.000 0.532 133 P HA 0.131 nan 4.420 nan 0.000 0.265 133 P C -0.075 177.224 177.300 -0.002 0.000 1.193 133 P CA -0.082 63.032 63.100 0.022 0.000 0.765 133 P CB 0.327 32.088 31.700 0.101 0.000 0.823 134 I N 2.631 123.181 120.570 -0.033 0.000 2.428 134 I HA 0.113 4.283 4.170 0.000 0.000 0.289 134 I C 0.988 177.085 176.117 -0.033 0.000 1.019 134 I CA -0.301 60.984 61.300 -0.025 0.000 1.351 134 I CB 0.591 38.568 38.000 -0.039 0.000 1.412 134 I HN 0.322 nan 8.210 nan 0.000 0.513 135 D N 4.455 124.851 120.400 -0.007 0.000 2.399 135 D HA 0.199 4.839 4.640 0.000 0.000 0.241 135 D C -0.369 175.896 176.300 -0.059 0.000 1.133 135 D CA 0.204 54.187 54.000 -0.028 0.000 0.890 135 D CB 0.814 41.614 40.800 -0.001 0.000 1.201 135 D HN 0.607 nan 8.370 nan 0.000 0.432 136 T N -0.739 113.751 114.554 -0.105 0.000 2.896 136 T HA 0.598 4.948 4.350 0.000 0.000 0.297 136 T C -0.398 174.157 174.700 -0.242 0.000 1.108 136 T CA -0.964 61.036 62.100 -0.165 0.000 1.004 136 T CB 1.472 70.264 68.868 -0.127 0.000 1.159 136 T HN 0.214 nan 8.240 nan 0.000 0.499 137 T N 2.236 116.504 114.554 -0.477 0.000 2.829 137 T HA 0.597 4.947 4.350 0.000 0.000 0.282 137 T C -0.394 174.049 174.700 -0.429 0.000 0.990 137 T CA -0.589 61.195 62.100 -0.528 0.000 1.028 137 T CB 0.732 69.080 68.868 -0.868 0.000 0.951 137 T HN 0.720 nan 8.240 nan 0.000 0.460 138 I N 4.051 124.523 120.570 -0.164 0.000 2.378 138 I HA 0.533 4.703 4.170 0.000 0.000 0.291 138 I C -1.014 175.121 176.117 0.031 0.000 0.992 138 I CA -0.798 60.492 61.300 -0.016 0.000 1.154 138 I CB 0.703 38.749 38.000 0.077 0.000 1.315 138 I HN 0.411 nan 8.210 nan 0.000 0.448 139 M N 6.423 126.086 119.600 0.105 0.000 2.572 139 M HA 0.484 4.964 4.480 0.000 0.000 0.299 139 M C -0.624 175.736 176.300 0.100 0.000 1.205 139 M CA -0.612 54.760 55.300 0.120 0.000 0.876 139 M CB 1.887 34.613 32.600 0.210 0.000 1.728 139 M HN 0.597 nan 8.290 nan 0.000 0.458 140 A N 2.577 125.436 122.820 0.066 0.000 2.309 140 A HA 0.440 4.760 4.320 0.000 0.000 0.290 140 A C -0.007 177.614 177.584 0.062 0.000 1.206 140 A CA -0.424 51.645 52.037 0.053 0.000 0.850 140 A CB 0.109 19.127 19.000 0.029 0.000 1.118 140 A HN 0.760 nan 8.150 nan 0.000 0.523 141 K N 2.127 122.569 120.400 0.069 0.000 2.382 141 K HA 0.061 4.382 4.320 0.000 0.000 0.275 141 K C -0.529 176.089 176.600 0.030 0.000 1.009 141 K CA 0.254 56.572 56.287 0.052 0.000 0.970 141 K CB 0.445 32.983 32.500 0.064 0.000 0.934 141 K HN 0.772 nan 8.250 nan 0.000 0.479 142 N N 2.799 121.488 118.700 -0.019 0.000 2.527 142 N HA 0.091 4.831 4.740 0.000 0.000 0.236 142 N C -1.198 174.206 175.510 -0.176 0.000 0.999 142 N CA -0.269 52.735 53.050 -0.077 0.000 0.935 142 N CB 0.910 39.342 38.487 -0.090 0.000 1.132 142 N HN 0.385 nan 8.380 nan 0.000 0.511 143 E N 0.923 121.020 120.200 -0.172 0.000 2.256 143 E HA 0.413 4.763 4.350 0.000 0.000 0.267 143 E C -0.852 175.388 176.600 -0.600 0.000 0.892 143 E CA -0.956 55.227 56.400 -0.363 0.000 0.775 143 E CB 2.509 32.062 29.700 -0.244 0.000 1.207 143 E HN 0.097 nan 8.360 nan 0.000 0.420 144 V N 3.474 122.879 119.914 -0.849 0.000 2.439 144 V HA 0.432 4.552 4.120 0.000 0.000 0.282 144 V C -0.720 174.745 176.094 -1.048 0.000 1.039 144 V CA -0.124 61.694 62.300 -0.804 0.000 0.913 144 V CB 0.052 31.527 31.823 -0.581 0.000 0.983 144 V HN 0.510 nan 8.190 nan 0.000 0.460 145 F N 2.329 121.937 119.950 -0.571 0.000 2.675 145 F HA 0.606 5.133 4.527 -0.000 0.000 0.324 145 F C 0.076 175.678 175.800 -0.329 0.000 1.106 145 F CA -0.761 56.978 58.000 -0.435 0.000 0.970 145 F CB 1.337 40.075 39.000 -0.437 0.000 1.385 145 F HN 0.504 nan 8.300 nan 0.000 0.489 146 C N 2.870 122.256 119.300 0.143 0.000 2.341 146 C HA 0.779 5.239 4.460 0.000 0.000 0.338 146 C C 0.099 175.292 174.990 0.339 0.000 1.257 146 C CA -0.743 58.394 59.018 0.198 0.000 1.883 146 C CB -0.169 27.649 27.740 0.129 0.000 2.334 146 C HN 0.730 nan 8.230 nan 0.000 0.524 147 V N 5.193 125.348 119.914 0.402 0.000 2.901 147 V HA 0.329 4.449 4.120 0.000 0.000 0.307 147 V C 0.003 176.191 176.094 0.158 0.000 1.084 147 V CA 0.604 63.084 62.300 0.301 0.000 1.184 147 V CB -0.113 31.800 31.823 0.151 0.000 0.941 147 V HN 1.390 nan 8.190 nan 0.000 0.493 155 K N 2.567 122.950 120.400 -0.029 0.000 2.174 155 K HA 0.508 4.828 4.320 0.000 0.000 0.275 155 K C -2.265 174.323 176.600 -0.020 0.000 1.015 155 K CA -1.630 54.610 56.287 -0.079 0.000 0.933 155 K CB 1.219 33.580 32.500 -0.233 0.000 1.025 155 K HN 0.138 nan 8.250 nan 0.000 0.463 156 P HA 0.012 nan 4.420 nan 0.000 0.272 156 P C -0.523 176.794 177.300 0.029 0.000 1.223 156 P CA -0.362 62.739 63.100 0.001 0.000 0.784 156 P CB 0.685 32.374 31.700 -0.018 0.000 0.923 157 A N 3.461 126.314 122.820 0.055 0.000 2.561 157 A HA 0.040 4.360 4.320 0.000 0.000 0.234 157 A C 0.718 178.342 177.584 0.067 0.000 1.055 157 A CA 0.112 52.198 52.037 0.081 0.000 0.756 157 A CB -0.333 18.705 19.000 0.063 0.000 0.986 157 A HN 0.474 nan 8.150 nan 0.000 0.505 158 R N 0.495 121.055 120.500 0.100 0.000 2.560 158 R HA 0.502 4.842 4.340 0.000 0.000 0.270 158 R C -0.680 175.674 176.300 0.090 0.000 1.074 158 R CA -0.364 55.795 56.100 0.099 0.000 1.140 158 R CB 0.496 30.874 30.300 0.131 0.000 1.073 158 R HN 0.672 nan 8.270 nan 0.000 0.527 159 L N 2.242 123.523 121.223 0.096 0.000 2.325 159 L HA 0.516 4.856 4.340 0.000 0.000 0.278 159 L C -0.407 176.550 176.870 0.145 0.000 1.023 159 L CA -0.947 53.954 54.840 0.102 0.000 0.811 159 L CB 1.562 43.666 42.059 0.075 0.000 1.249 159 L HN 0.454 nan 8.230 nan 0.000 0.431 160 I N 2.556 123.228 120.570 0.170 0.000 2.433 160 I HA 0.484 4.654 4.170 0.000 0.000 0.292 160 I C -0.921 175.361 176.117 0.273 0.000 1.001 160 I CA -0.333 61.106 61.300 0.231 0.000 1.119 160 I CB 1.861 40.002 38.000 0.235 0.000 1.289 160 I HN 0.194 nan 8.210 nan 0.000 0.438 161 V N 8.795 128.869 119.914 0.266 0.000 2.407 161 V HA 0.552 4.672 4.120 0.000 0.000 0.291 161 V C -0.805 175.430 176.094 0.236 0.000 1.018 161 V CA -0.473 61.929 62.300 0.170 0.000 0.842 161 V CB 0.978 32.890 31.823 0.149 0.000 0.996 161 V HN 0.582 nan 8.190 nan 0.000 0.426 162 F N 5.177 125.169 119.950 0.069 0.000 2.588 162 F HA 0.965 5.492 4.527 -0.000 0.000 0.310 162 F C -2.997 172.836 175.800 0.054 0.000 1.082 162 F CA -2.810 55.229 58.000 0.066 0.000 0.929 162 F CB 1.729 40.762 39.000 0.056 0.000 1.254 162 F HN 0.288 nan 8.300 nan 0.000 0.455 163 P HA 0.196 nan 4.420 nan 0.000 0.282 163 P C -1.073 176.337 177.300 0.185 0.000 1.287 163 P CA -0.192 62.965 63.100 0.096 0.000 0.792 163 P CB 1.027 32.787 31.700 0.101 0.000 1.163 164 D N -0.987 119.496 120.400 0.138 0.000 2.400 164 D HA -0.042 4.598 4.640 0.000 0.000 0.238 164 D C 1.356 177.756 176.300 0.166 0.000 1.157 164 D CA -0.289 53.808 54.000 0.161 0.000 0.889 164 D CB 0.265 41.187 40.800 0.204 0.000 1.199 164 D HN 0.107 nan 8.370 nan 0.000 0.436 165 L N 3.392 124.681 121.223 0.111 0.000 2.051 165 L HA -0.066 4.274 4.340 0.000 0.000 0.214 165 L C 2.037 179.000 176.870 0.155 0.000 1.076 165 L CA 2.641 57.530 54.840 0.082 0.000 0.758 165 L CB -1.085 40.956 42.059 -0.031 0.000 0.890 165 L HN 0.668 nan 8.230 nan 0.000 0.433 166 G N -1.458 107.478 108.800 0.227 0.000 2.422 166 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 166 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 166 G C 1.526 176.534 174.900 0.180 0.000 1.146 166 G CA 1.006 46.271 45.100 0.275 0.000 0.769 166 G HN 0.365 nan 8.290 nan 0.000 0.547 167 V N 0.842 120.853 119.914 0.162 0.000 2.343 167 V HA -0.174 3.946 4.120 0.000 0.000 0.247 167 V C 2.915 179.092 176.094 0.138 0.000 1.051 167 V CA 1.933 64.312 62.300 0.133 0.000 1.036 167 V CB -0.476 31.412 31.823 0.107 0.000 0.654 167 V HN 0.336 nan 8.190 nan 0.000 0.451 168 R N -0.257 120.325 120.500 0.137 0.000 2.096 168 R HA -0.115 4.225 4.340 0.000 0.000 0.235 168 R C 2.216 178.574 176.300 0.096 0.000 1.127 168 R CA 1.400 57.573 56.100 0.122 0.000 0.968 168 R CB -0.622 29.739 30.300 0.102 0.000 0.861 168 R HN 0.433 nan 8.270 nan 0.000 0.440 169 V N 0.489 120.453 119.914 0.084 0.000 2.358 169 V HA -0.286 3.834 4.120 0.000 0.000 0.246 169 V C 2.515 178.647 176.094 0.064 0.000 1.047 169 V CA 1.563 63.887 62.300 0.040 0.000 1.035 169 V CB -0.474 31.362 31.823 0.021 0.000 0.658 169 V HN 0.440 nan 8.190 nan 0.000 0.452 170 C N -0.112 119.277 119.300 0.148 0.000 2.425 170 C HA -0.141 4.319 4.460 0.000 0.000 0.277 170 C C 2.678 177.858 174.990 0.316 0.000 1.280 170 C CA 0.865 60.064 59.018 0.302 0.000 1.744 170 C CB -1.007 26.968 27.740 0.391 0.000 1.989 170 C HN 0.616 nan 8.230 nan 0.000 0.491 171 E N 0.812 121.143 120.200 0.218 0.000 2.085 171 E HA -0.231 4.119 4.350 0.000 0.000 0.194 171 E C 2.156 178.877 176.600 0.201 0.000 0.994 171 E CA 1.223 57.758 56.400 0.224 0.000 0.801 171 E CB -0.147 29.692 29.700 0.231 0.000 0.743 171 E HN 0.632 nan 8.360 nan 0.000 0.453 172 K N 0.298 120.785 120.400 0.144 0.000 2.026 172 K HA -0.115 4.205 4.320 0.000 0.000 0.208 172 K C 2.221 178.884 176.600 0.105 0.000 1.048 172 K CA 1.438 57.793 56.287 0.113 0.000 0.929 172 K CB -0.101 32.387 32.500 -0.021 0.000 0.713 172 K HN 0.115 nan 8.250 nan 0.000 0.439 173 M N 0.198 119.824 119.600 0.043 0.000 2.080 173 M HA -0.175 4.305 4.480 0.000 0.000 0.260 173 M C 2.463 178.819 176.300 0.093 0.000 1.068 173 M CA 1.771 57.040 55.300 -0.052 0.000 1.109 173 M CB -0.403 31.979 32.600 -0.364 0.000 1.342 173 M HN 0.226 nan 8.290 nan 0.000 0.405 174 A N -0.291 122.702 122.820 0.287 0.000 1.897 174 A HA 0.009 4.329 4.320 0.000 0.000 0.215 174 A C 1.907 179.590 177.584 0.165 0.000 1.181 174 A CA 1.270 53.505 52.037 0.330 0.000 0.620 174 A CB -0.279 18.937 19.000 0.360 0.000 0.821 174 A HN 0.493 nan 8.150 nan 0.000 0.443 175 L N -3.166 118.138 121.223 0.134 0.000 2.920 175 L HA 0.190 4.530 4.340 0.000 0.000 0.257 175 L C 1.889 178.784 176.870 0.042 0.000 1.150 175 L CA 0.001 54.860 54.840 0.032 0.000 0.959 175 L CB 0.035 42.085 42.059 -0.015 0.000 1.321 175 L HN 0.442 nan 8.230 nan 0.000 0.555 176 Y N 1.585 121.895 120.300 0.017 0.000 2.081 176 Y HA -0.370 4.180 4.550 0.000 0.000 0.280 176 Y C 2.253 178.179 175.900 0.043 0.000 1.163 176 Y CA 2.365 60.488 58.100 0.037 0.000 1.135 176 Y CB -0.004 38.464 38.460 0.013 0.000 0.970 176 Y HN 0.225 nan 8.280 nan 0.000 0.498 177 D N -0.791 119.610 120.400 0.001 0.000 2.144 177 D HA -0.165 4.475 4.640 0.000 0.000 0.199 177 D C 2.232 178.459 176.300 -0.122 0.000 0.984 177 D CA 1.396 55.354 54.000 -0.070 0.000 0.834 177 D CB -0.237 40.580 40.800 0.027 0.000 0.955 177 D HN 0.264 nan 8.370 nan 0.000 0.465 178 V N 0.513 120.361 119.914 -0.110 0.000 2.233 178 V HA -0.246 3.874 4.120 0.000 0.000 0.247 178 V C 2.742 178.720 176.094 -0.193 0.000 1.050 178 V CA 1.934 64.147 62.300 -0.144 0.000 1.010 178 V CB -0.867 30.835 31.823 -0.202 0.000 0.637 178 V HN 0.333 nan 8.190 nan 0.000 0.444 179 V N -1.918 117.859 119.914 -0.229 0.000 2.720 179 V HA -0.144 3.976 4.120 0.000 0.000 0.256 179 V C 1.988 177.928 176.094 -0.258 0.000 1.082 179 V CA 2.316 64.480 62.300 -0.226 0.000 1.101 179 V CB -0.527 31.189 31.823 -0.178 0.000 0.693 179 V HN 0.481 nan 8.190 nan 0.000 0.479 180 S N 0.598 116.135 115.700 -0.271 0.000 2.503 180 S HA 0.018 4.488 4.470 0.000 0.000 0.217 180 S C 1.811 176.312 174.600 -0.165 0.000 0.999 180 S CA 1.147 59.210 58.200 -0.229 0.000 0.914 180 S CB 0.164 63.173 63.200 -0.318 0.000 0.782 180 S HN 0.953 nan 8.310 nan 0.000 0.520 181 T N -0.880 113.573 114.554 -0.170 0.000 2.989 181 T HA 0.294 4.644 4.350 0.000 0.000 0.250 181 T C 1.638 176.237 174.700 -0.168 0.000 0.981 181 T CA -0.184 61.834 62.100 -0.136 0.000 0.980 181 T CB -0.542 68.274 68.868 -0.088 0.000 1.133 181 T HN 0.199 nan 8.240 nan 0.000 0.489 182 L N 2.073 123.193 121.223 -0.172 0.000 2.017 182 L HA 0.109 4.449 4.340 0.000 0.000 0.208 182 L C -0.892 175.815 176.870 -0.271 0.000 1.073 182 L CA 1.497 56.239 54.840 -0.163 0.000 0.745 182 L CB -0.811 41.200 42.059 -0.080 0.000 0.894 182 L HN 0.132 nan 8.230 nan 0.000 0.432 183 P HA -0.235 nan 4.420 nan 0.000 0.216 183 P C 1.330 178.206 177.300 -0.708 0.000 1.153 183 P CA 1.348 64.019 63.100 -0.714 0.000 0.858 183 P CB -0.189 30.727 31.700 -1.307 0.000 0.789 184 Q N 0.006 119.450 119.800 -0.594 0.000 2.167 184 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 184 Q C 1.937 177.815 176.000 -0.203 0.000 0.970 184 Q CA 1.397 57.029 55.803 -0.285 0.000 0.855 184 Q CB -0.671 27.994 28.738 -0.122 0.000 0.911 184 Q HN 0.083 nan 8.270 nan 0.000 0.438 185 V N 0.089 119.887 119.914 -0.193 0.000 2.307 185 V HA -0.204 3.916 4.120 0.000 0.000 0.245 185 V C 2.535 178.541 176.094 -0.146 0.000 1.045 185 V CA 1.429 63.650 62.300 -0.132 0.000 1.024 185 V CB -0.500 31.261 31.823 -0.103 0.000 0.651 185 V HN 0.126 nan 8.190 nan 0.000 0.449 186 V N -0.585 119.208 119.914 -0.201 0.000 2.358 186 V HA -0.220 3.900 4.120 0.000 0.000 0.246 186 V C 2.097 178.012 176.094 -0.299 0.000 1.047 186 V CA 2.228 64.398 62.300 -0.216 0.000 1.035 186 V CB -0.449 31.233 31.823 -0.236 0.000 0.658 186 V HN 0.475 nan 8.190 nan 0.000 0.452 187 M N -1.303 118.058 119.600 -0.398 0.000 2.414 187 M HA 0.343 4.823 4.480 0.000 0.000 0.251 187 M C 1.497 177.687 176.300 -0.183 0.000 1.116 187 M CA 0.750 55.747 55.300 -0.506 0.000 1.056 187 M CB 0.353 32.539 32.600 -0.691 0.000 1.388 187 M HN 0.468 nan 8.290 nan 0.000 0.487 188 G N 1.733 110.454 108.800 -0.131 0.000 2.634 188 G HA2 -0.413 3.547 3.960 0.000 0.000 0.309 188 G HA3 -0.413 3.547 3.960 0.000 0.000 0.309 188 G C 0.874 175.734 174.900 -0.067 0.000 1.265 188 G CA 0.995 46.058 45.100 -0.062 0.000 0.998 188 G HN 0.532 nan 8.290 nan 0.000 0.551 189 S N -0.584 115.099 115.700 -0.028 0.000 2.469 189 S HA 0.040 4.510 4.470 0.000 0.000 0.238 189 S C 2.231 176.684 174.600 -0.244 0.000 0.998 189 S CA 2.058 60.189 58.200 -0.116 0.000 0.957 189 S CB -0.196 63.027 63.200 0.038 0.000 0.764 189 S HN 1.050 nan 8.310 nan 0.000 0.514 190 S N 0.193 115.878 115.700 -0.025 0.000 2.481 190 S HA 0.105 4.575 4.470 0.000 0.000 0.231 190 S C 0.263 174.861 174.600 -0.003 0.000 0.996 190 S CA -0.046 58.194 58.200 0.068 0.000 0.942 190 S CB -0.446 62.921 63.200 0.278 0.000 0.768 190 S HN 0.714 nan 8.310 nan 0.000 0.520 191 Y N 3.175 123.329 120.300 -0.244 0.000 2.637 191 Y HA 0.423 4.973 4.550 0.000 0.000 0.350 191 Y C 1.281 176.945 175.900 -0.395 0.000 1.069 191 Y CA -1.453 56.472 58.100 -0.290 0.000 1.397 191 Y CB -0.129 38.161 38.460 -0.283 0.000 1.163 191 Y HN 0.063 nan 8.280 nan 0.000 0.527 192 G N 4.457 112.820 108.800 -0.727 0.000 2.448 192 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 192 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 192 G C 1.052 175.408 174.900 -0.906 0.000 1.127 192 G CA 0.334 45.013 45.100 -0.703 0.000 0.766 192 G HN 0.645 nan 8.290 nan 0.000 0.552 193 F N 1.153 120.371 119.950 -1.220 0.000 2.748 193 F HA 0.061 4.588 4.527 -0.000 0.000 0.299 193 F C 2.789 178.345 175.800 -0.407 0.000 1.154 193 F CA 0.848 58.275 58.000 -0.955 0.000 1.446 193 F CB -0.081 38.351 39.000 -0.947 0.000 1.112 193 F HN 0.359 nan 8.300 nan 0.000 0.584 194 Q N -0.638 118.909 119.800 -0.421 0.000 2.472 194 Q HA -0.072 4.268 4.340 0.000 0.000 0.208 194 Q C -0.623 175.278 176.000 -0.165 0.000 0.958 194 Q CA 0.741 56.415 55.803 -0.215 0.000 0.932 194 Q CB -0.272 28.258 28.738 -0.347 0.000 1.007 194 Q HN 0.283 nan 8.270 nan 0.000 0.508 195 Y N 1.577 121.911 120.300 0.057 0.000 2.387 195 Y HA 0.337 4.887 4.550 0.000 0.000 0.336 195 Y C 0.555 176.394 175.900 -0.103 0.000 1.067 195 Y CA -1.511 56.575 58.100 -0.022 0.000 1.114 195 Y CB 1.547 39.945 38.460 -0.103 0.000 1.208 195 Y HN 0.098 nan 8.280 nan 0.000 0.458 196 S N 2.162 117.677 115.700 -0.308 0.000 2.624 196 S HA 0.269 4.739 4.470 0.000 0.000 0.263 196 S C -2.037 172.269 174.600 -0.490 0.000 1.287 196 S CA -1.086 56.434 58.200 -1.133 0.000 0.990 196 S CB 1.277 63.860 63.200 -1.028 0.000 0.950 196 S HN 0.419 nan 8.310 nan 0.000 0.561 197 P HA -0.005 nan 4.420 nan 0.000 0.216 197 P C 1.697 178.937 177.300 -0.101 0.000 1.150 197 P CA 1.694 64.696 63.100 -0.164 0.000 0.843 197 P CB -0.522 31.128 31.700 -0.083 0.000 0.787 198 G N -0.282 108.424 108.800 -0.156 0.000 2.421 198 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 198 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 198 G C 1.566 176.410 174.900 -0.094 0.000 1.171 198 G CA 0.612 45.666 45.100 -0.078 0.000 0.775 198 G HN 0.298 nan 8.290 nan 0.000 0.543 199 Q N -0.547 119.175 119.800 -0.131 0.000 2.119 199 Q HA -0.007 4.333 4.340 0.000 0.000 0.201 199 Q C 2.598 178.429 176.000 -0.282 0.000 0.972 199 Q CA 0.964 56.691 55.803 -0.126 0.000 0.847 199 Q CB -0.122 28.621 28.738 0.008 0.000 0.903 199 Q HN 0.470 nan 8.270 nan 0.000 0.433 200 R N 0.228 120.599 120.500 -0.215 0.000 2.075 200 R HA -0.126 4.214 4.340 0.000 0.000 0.232 200 R C 2.043 178.257 176.300 -0.143 0.000 1.126 200 R CA 1.221 57.187 56.100 -0.223 0.000 0.963 200 R CB -0.106 30.171 30.300 -0.039 0.000 0.858 200 R HN 0.101 nan 8.270 nan 0.000 0.435 201 V N 1.486 121.341 119.914 -0.099 0.000 2.343 201 V HA -0.232 3.888 4.120 0.000 0.000 0.247 201 V C 2.400 178.417 176.094 -0.129 0.000 1.051 201 V CA 2.235 64.481 62.300 -0.090 0.000 1.036 201 V CB -0.580 31.230 31.823 -0.023 0.000 0.654 201 V HN 0.508 nan 8.190 nan 0.000 0.451 202 E N -0.304 119.830 120.200 -0.111 0.000 2.077 202 E HA -0.278 4.072 4.350 0.000 0.000 0.193 202 E C 2.153 178.676 176.600 -0.128 0.000 0.989 202 E CA 1.693 58.029 56.400 -0.107 0.000 0.800 202 E CB -0.239 29.420 29.700 -0.069 0.000 0.746 202 E HN 0.538 nan 8.360 nan 0.000 0.452 203 F N 1.271 121.029 119.950 -0.321 0.000 2.102 203 F HA -0.132 4.395 4.527 0.000 0.000 0.298 203 F C 1.944 177.615 175.800 -0.214 0.000 1.105 203 F CA 1.345 59.146 58.000 -0.330 0.000 1.239 203 F CB -0.246 38.369 39.000 -0.642 0.000 0.991 203 F HN 0.005 nan 8.300 nan 0.000 0.474 204 L N -0.725 120.332 121.223 -0.277 0.000 2.046 204 L HA -0.217 4.123 4.340 0.000 0.000 0.208 204 L C 2.337 179.047 176.870 -0.267 0.000 1.077 204 L CA 1.083 55.753 54.840 -0.284 0.000 0.747 204 L CB -0.806 41.146 42.059 -0.178 0.000 0.896 204 L HN 0.011 nan 8.230 nan 0.000 0.432 205 V N -0.227 119.513 119.914 -0.290 0.000 2.307 205 V HA -0.221 3.899 4.120 0.000 0.000 0.245 205 V C 2.159 178.133 176.094 -0.199 0.000 1.045 205 V CA 1.685 63.792 62.300 -0.321 0.000 1.024 205 V CB -0.689 30.799 31.823 -0.558 0.000 0.651 205 V HN 0.460 nan 8.190 nan 0.000 0.449 206 N N 0.221 118.790 118.700 -0.218 0.000 2.166 206 N HA -0.130 4.610 4.740 0.000 0.000 0.186 206 N C 1.901 177.287 175.510 -0.207 0.000 1.019 206 N CA 1.877 54.821 53.050 -0.177 0.000 0.856 206 N CB -0.587 37.813 38.487 -0.145 0.000 0.993 206 N HN 0.463 nan 8.380 nan 0.000 0.426 207 T N 0.338 114.688 114.554 -0.340 0.000 2.737 207 T HA -0.127 4.223 4.350 0.000 0.000 0.265 207 T C 1.500 176.114 174.700 -0.144 0.000 1.038 207 T CA 0.587 62.487 62.100 -0.333 0.000 1.144 207 T CB -0.251 68.277 68.868 -0.567 0.000 0.866 207 T HN 0.415 nan 8.240 nan 0.000 0.434 208 W N 2.308 123.446 121.300 -0.270 0.000 2.338 208 W HA -0.111 4.549 4.660 0.000 0.000 0.304 208 W C 1.806 178.236 176.519 -0.149 0.000 1.212 208 W CA 1.279 58.507 57.345 -0.196 0.000 1.264 208 W CB -0.160 29.177 29.460 -0.204 0.000 1.142 208 W HN 0.271 nan 8.180 nan 0.000 0.512 209 K N 0.126 120.533 120.400 0.012 0.000 2.217 209 K HA -0.114 4.206 4.320 0.000 0.000 0.202 209 K C 2.152 178.697 176.600 -0.093 0.000 1.051 209 K CA 1.521 57.785 56.287 -0.038 0.000 0.952 209 K CB -0.280 32.209 32.500 -0.019 0.000 0.736 209 K HN 0.034 nan 8.250 nan 0.000 0.453 210 S N 0.653 116.286 115.700 -0.111 0.000 2.515 210 S HA 0.002 4.472 4.470 0.000 0.000 0.231 210 S C 0.431 174.957 174.600 -0.123 0.000 0.987 210 S CA 0.332 58.469 58.200 -0.104 0.000 0.936 210 S CB 0.014 63.153 63.200 -0.100 0.000 0.766 210 S HN -0.029 nan 8.310 nan 0.000 0.528 211 K N 1.707 121.998 120.400 -0.183 0.000 2.159 211 K HA 0.377 4.697 4.320 0.000 0.000 0.266 211 K C 0.415 176.901 176.600 -0.191 0.000 0.975 211 K CA -0.484 55.681 56.287 -0.202 0.000 0.865 211 K CB 1.416 33.739 32.500 -0.295 0.000 1.087 211 K HN 0.122 nan 8.250 nan 0.000 0.446 212 K N 1.123 121.442 120.400 -0.136 0.000 2.032 212 K HA -0.080 4.240 4.320 0.000 0.000 0.209 212 K C 0.214 176.740 176.600 -0.124 0.000 1.048 212 K CA 1.186 57.410 56.287 -0.105 0.000 0.927 212 K CB 0.112 32.568 32.500 -0.074 0.000 0.712 212 K HN 0.461 nan 8.250 nan 0.000 0.441 213 N N 1.169 119.782 118.700 -0.145 0.000 2.664 213 N HA 0.214 4.954 4.740 0.000 0.000 0.257 213 N C -2.863 172.509 175.510 -0.230 0.000 1.108 213 N CA -1.132 51.833 53.050 -0.142 0.000 0.822 213 N CB 1.958 40.402 38.487 -0.073 0.000 1.199 213 N HN 0.014 nan 8.380 nan 0.000 0.529 214 P HA 0.244 nan 4.420 nan 0.000 0.278 214 P C -0.417 176.514 177.300 -0.615 0.000 1.238 214 P CA -0.421 62.200 63.100 -0.797 0.000 0.794 214 P CB 1.430 32.064 31.700 -1.777 0.000 0.955 215 M N 2.026 121.345 119.600 -0.469 0.000 2.446 215 M HA 0.647 5.127 4.480 0.000 0.000 0.294 215 M C -1.175 175.062 176.300 -0.104 0.000 1.158 215 M CA -0.304 54.819 55.300 -0.296 0.000 0.899 215 M CB 2.468 34.967 32.600 -0.169 0.000 1.687 215 M HN 0.592 nan 8.290 nan 0.000 0.455 216 G N 3.583 112.426 108.800 0.072 0.000 2.660 216 G HA2 0.841 4.801 3.960 0.000 0.000 0.294 216 G HA3 0.841 4.801 3.960 0.000 0.000 0.294 216 G C -1.977 173.020 174.900 0.162 0.000 1.369 216 G CA -0.596 44.600 45.100 0.161 0.000 0.912 216 G HN 0.803 nan 8.290 nan 0.000 0.479 217 F N -0.491 119.422 119.950 -0.061 0.000 2.693 217 F HA 0.811 5.338 4.527 0.000 0.000 0.309 217 F C -0.346 175.431 175.800 -0.038 0.000 1.129 217 F CA -1.425 56.532 58.000 -0.071 0.000 0.948 217 F CB 1.402 40.337 39.000 -0.109 0.000 1.315 217 F HN 0.668 nan 8.300 nan 0.000 0.447 218 S N 1.060 116.814 115.700 0.090 0.000 2.593 218 S HA 0.695 5.165 4.470 0.000 0.000 0.297 218 S C -1.691 173.066 174.600 0.262 0.000 1.112 218 S CA -0.643 57.587 58.200 0.050 0.000 1.043 218 S CB 1.854 65.073 63.200 0.032 0.000 1.054 218 S HN 0.928 nan 8.310 nan 0.000 0.516 219 Y N 1.318 121.702 120.300 0.139 0.000 2.331 219 Y HA 0.483 5.034 4.550 0.000 0.000 0.334 219 Y C -1.149 174.865 175.900 0.191 0.000 0.960 219 Y CA -0.724 57.529 58.100 0.255 0.000 1.130 219 Y CB 1.529 40.248 38.460 0.431 0.000 1.164 219 Y HN 0.895 nan 8.280 nan 0.000 0.458 220 D N 4.435 124.647 120.400 -0.313 0.000 2.392 220 D HA 0.261 4.901 4.640 0.000 0.000 0.228 220 D C -0.913 175.252 176.300 -0.225 0.000 1.074 220 D CA -0.168 53.743 54.000 -0.149 0.000 0.838 220 D CB 1.097 41.845 40.800 -0.086 0.000 1.067 220 D HN 0.463 nan 8.370 nan 0.000 0.511 221 T N 3.559 118.176 114.554 0.106 0.000 2.869 221 T HA 0.156 4.506 4.350 0.000 0.000 0.295 221 T C 0.356 175.171 174.700 0.191 0.000 0.987 221 T CA -0.519 61.738 62.100 0.262 0.000 1.109 221 T CB 0.780 70.026 68.868 0.629 0.000 0.932 221 T HN 0.338 nan 8.240 nan 0.000 0.518 222 R N 2.205 122.778 120.500 0.121 0.000 2.316 222 R HA 0.175 4.515 4.340 0.000 0.000 0.314 222 R C 0.173 176.586 176.300 0.187 0.000 1.069 222 R CA -0.327 55.830 56.100 0.095 0.000 0.959 222 R CB -0.454 29.843 30.300 -0.003 0.000 0.987 222 R HN 0.912 nan 8.270 nan 0.000 0.446 223 C N 6.673 126.111 119.300 0.231 0.000 3.349 223 C HA -0.186 4.274 4.460 0.000 0.000 0.275 223 C C 1.255 176.461 174.990 0.361 0.000 1.322 223 C CA 0.218 59.422 59.018 0.309 0.000 2.261 223 C CB -2.415 25.552 27.740 0.378 0.000 1.446 223 C HN 1.086 nan 8.230 nan 0.000 0.533 224 F N 1.878 121.954 119.950 0.210 0.000 2.087 224 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 224 F C 1.833 177.747 175.800 0.190 0.000 1.100 224 F CA 2.613 60.734 58.000 0.202 0.000 1.226 224 F CB -0.097 39.011 39.000 0.179 0.000 0.983 224 F HN 0.576 nan 8.300 nan 0.000 0.479 225 D N -0.450 120.182 120.400 0.385 0.000 2.133 225 D HA -0.168 4.472 4.640 0.000 0.000 0.195 225 D C 2.422 178.785 176.300 0.105 0.000 0.997 225 D CA 1.730 55.881 54.000 0.252 0.000 0.840 225 D CB -0.538 40.418 40.800 0.259 0.000 0.947 225 D HN 0.260 nan 8.370 nan 0.000 0.452 226 S N -0.542 115.236 115.700 0.129 0.000 2.453 226 S HA -0.097 4.373 4.470 0.000 0.000 0.231 226 S C 2.046 176.587 174.600 -0.099 0.000 1.005 226 S CA 1.291 59.466 58.200 -0.043 0.000 0.949 226 S CB -0.214 62.935 63.200 -0.085 0.000 0.774 226 S HN 0.529 nan 8.310 nan 0.000 0.510 227 T N -0.205 114.384 114.554 0.058 0.000 3.055 227 T HA 0.100 4.450 4.350 0.000 0.000 0.265 227 T C 0.641 175.266 174.700 -0.125 0.000 1.111 227 T CA 0.098 62.224 62.100 0.043 0.000 1.118 227 T CB -0.459 68.402 68.868 -0.011 0.000 0.909 227 T HN 0.053 nan 8.240 nan 0.000 0.501 228 V N 4.034 123.836 119.914 -0.186 0.000 2.479 228 V HA 0.312 4.432 4.120 0.000 0.000 0.281 228 V C 1.139 177.180 176.094 -0.087 0.000 1.031 228 V CA -0.207 62.005 62.300 -0.146 0.000 1.038 228 V CB 0.054 31.829 31.823 -0.080 0.000 0.981 228 V HN 0.725 nan 8.190 nan 0.000 0.478 229 T N 0.867 115.384 114.554 -0.062 0.000 2.897 229 T HA 0.302 4.652 4.350 0.000 0.000 0.278 229 T C 1.055 175.742 174.700 -0.021 0.000 0.981 229 T CA -0.357 61.717 62.100 -0.045 0.000 0.973 229 T CB 1.494 70.336 68.868 -0.043 0.000 1.092 229 T HN 0.683 nan 8.240 nan 0.000 0.543 230 E N 0.477 120.673 120.200 -0.007 0.000 2.085 230 E HA -0.285 4.065 4.350 0.000 0.000 0.194 230 E C 1.920 178.528 176.600 0.013 0.000 0.994 230 E CA 1.693 58.100 56.400 0.012 0.000 0.801 230 E CB -0.236 29.479 29.700 0.025 0.000 0.743 230 E HN 0.773 nan 8.360 nan 0.000 0.453 231 N N 0.841 119.542 118.700 0.002 0.000 2.036 231 N HA -0.215 4.525 4.740 0.000 0.000 0.195 231 N C 1.480 177.001 175.510 0.017 0.000 1.037 231 N CA 2.286 55.337 53.050 0.001 0.000 0.855 231 N CB -0.190 38.280 38.487 -0.028 0.000 1.033 231 N HN 0.125 nan 8.380 nan 0.000 0.423 232 D N -0.010 120.399 120.400 0.015 0.000 2.123 232 D HA -0.143 4.497 4.640 0.000 0.000 0.196 232 D C 2.004 178.313 176.300 0.016 0.000 0.992 232 D CA 1.131 55.151 54.000 0.033 0.000 0.833 232 D CB -0.317 40.497 40.800 0.022 0.000 0.954 232 D HN 0.480 nan 8.370 nan 0.000 0.455 233 I N 0.533 121.113 120.570 0.017 0.000 2.315 233 I HA -0.180 3.990 4.170 0.000 0.000 0.248 233 I C 2.508 178.634 176.117 0.015 0.000 1.117 233 I CA 0.860 62.176 61.300 0.027 0.000 1.404 233 I CB -0.068 37.971 38.000 0.065 0.000 1.071 233 I HN -0.116 nan 8.210 nan 0.000 0.419 234 R N 0.074 120.584 120.500 0.017 0.000 2.092 234 R HA -0.077 4.263 4.340 0.000 0.000 0.231 234 R C 2.340 178.625 176.300 -0.026 0.000 1.119 234 R CA 1.044 57.150 56.100 0.010 0.000 0.970 234 R CB -0.422 29.888 30.300 0.017 0.000 0.864 234 R HN 0.208 nan 8.270 nan 0.000 0.440 235 V N 1.477 121.377 119.914 -0.024 0.000 2.343 235 V HA -0.242 3.878 4.120 0.000 0.000 0.247 235 V C 1.934 177.940 176.094 -0.146 0.000 1.051 235 V CA 1.842 64.114 62.300 -0.046 0.000 1.036 235 V CB -0.386 31.447 31.823 0.016 0.000 0.654 235 V HN 0.342 nan 8.190 nan 0.000 0.451 236 E N -0.314 119.768 120.200 -0.196 0.000 2.051 236 E HA -0.261 4.089 4.350 0.000 0.000 0.192 236 E C 2.331 178.478 176.600 -0.755 0.000 0.991 236 E CA 1.402 57.529 56.400 -0.455 0.000 0.799 236 E CB -0.180 29.286 29.700 -0.389 0.000 0.748 236 E HN 0.617 nan 8.360 nan 0.000 0.449 237 E N 0.530 120.502 120.200 -0.381 0.000 2.085 237 E HA -0.220 4.130 4.350 0.000 0.000 0.194 237 E C 2.151 178.685 176.600 -0.110 0.000 0.994 237 E CA 1.556 57.862 56.400 -0.156 0.000 0.801 237 E CB -0.006 29.724 29.700 0.049 0.000 0.743 237 E HN 0.241 nan 8.360 nan 0.000 0.453 238 S N 0.287 115.922 115.700 -0.109 0.000 2.399 238 S HA -0.145 4.325 4.470 0.000 0.000 0.231 238 S C 2.062 176.616 174.600 -0.076 0.000 1.022 238 S CA 0.992 59.155 58.200 -0.061 0.000 0.983 238 S CB -0.526 62.645 63.200 -0.048 0.000 0.803 238 S HN 0.296 nan 8.310 nan 0.000 0.480 239 I N 0.151 120.622 120.570 -0.165 0.000 2.202 239 I HA -0.136 4.034 4.170 0.000 0.000 0.242 239 I C 2.356 178.462 176.117 -0.020 0.000 1.091 239 I CA 1.386 62.606 61.300 -0.134 0.000 1.368 239 I CB -0.588 37.289 38.000 -0.204 0.000 1.058 239 I HN 0.228 nan 8.210 nan 0.000 0.410 240 Y N 1.132 121.424 120.300 -0.013 0.000 2.165 240 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 240 Y C 2.674 178.576 175.900 0.004 0.000 1.155 240 Y CA 0.731 58.827 58.100 -0.005 0.000 1.164 240 Y CB -1.105 37.365 38.460 0.018 0.000 0.978 240 Y HN 0.250 nan 8.280 nan 0.000 0.513 241 Q N -1.191 118.700 119.800 0.153 0.000 2.364 241 Q HA -0.113 4.227 4.340 0.000 0.000 0.207 241 Q C 2.319 178.351 176.000 0.054 0.000 0.970 241 Q CA 0.970 56.827 55.803 0.091 0.000 0.888 241 Q CB -0.789 27.988 28.738 0.065 0.000 0.951 241 Q HN 0.527 nan 8.270 nan 0.000 0.469 242 C N 0.264 119.588 119.300 0.040 0.000 2.432 242 C HA -0.038 4.422 4.460 0.000 0.000 0.282 242 C C 1.626 176.631 174.990 0.025 0.000 1.388 242 C CA -0.723 58.307 59.018 0.020 0.000 1.777 242 C CB -0.769 26.972 27.740 0.003 0.000 1.882 242 C HN 0.411 nan 8.230 nan 0.000 0.520 243 C N 1.845 121.169 119.300 0.041 0.000 2.727 243 C HA 0.103 4.563 4.460 0.000 0.000 0.401 243 C C 0.605 175.613 174.990 0.029 0.000 1.294 243 C CA -0.142 58.895 59.018 0.032 0.000 2.134 243 C CB -0.278 27.486 27.740 0.039 0.000 2.724 243 C HN 0.500 nan 8.230 nan 0.000 0.677 244 D N 1.696 122.108 120.400 0.021 0.000 2.352 244 D HA 0.452 5.092 4.640 0.000 0.000 0.245 244 D C -0.576 175.741 176.300 0.027 0.000 1.224 244 D CA 0.345 54.358 54.000 0.021 0.000 0.879 244 D CB -0.063 40.746 40.800 0.015 0.000 1.057 244 D HN 0.383 nan 8.370 nan 0.000 0.491 245 L N 1.898 123.142 121.223 0.035 0.000 2.333 245 L HA 0.663 5.003 4.340 0.000 0.000 0.263 245 L C 0.346 177.244 176.870 0.047 0.000 1.014 245 L CA -1.484 53.383 54.840 0.044 0.000 0.820 245 L CB 1.819 43.911 42.059 0.055 0.000 1.352 245 L HN 0.310 nan 8.230 nan 0.000 0.421 246 A N 1.601 124.455 122.820 0.057 0.000 2.462 246 A HA 0.338 4.658 4.320 0.000 0.000 0.243 246 A C -1.846 175.778 177.584 0.067 0.000 1.076 246 A CA -0.883 51.191 52.037 0.062 0.000 0.773 246 A CB -0.079 18.967 19.000 0.076 0.000 1.010 246 A HN 0.615 nan 8.150 nan 0.000 0.493 247 P HA -0.187 nan 4.420 nan 0.000 0.217 247 P C 1.287 178.620 177.300 0.055 0.000 1.148 247 P CA 1.553 64.681 63.100 0.047 0.000 0.828 247 P CB 0.256 31.978 31.700 0.036 0.000 0.783 248 E N -0.480 119.772 120.200 0.087 0.000 2.110 248 E HA -0.180 4.170 4.350 0.000 0.000 0.193 248 E C 1.911 178.595 176.600 0.140 0.000 0.988 248 E CA 1.114 57.588 56.400 0.123 0.000 0.804 248 E CB -0.382 29.449 29.700 0.217 0.000 0.745 248 E HN 0.095 nan 8.360 nan 0.000 0.458 249 A N 1.360 124.280 122.820 0.167 0.000 1.898 249 A HA -0.150 4.170 4.320 0.000 0.000 0.216 249 A C 2.111 179.749 177.584 0.088 0.000 1.181 249 A CA 1.145 53.285 52.037 0.172 0.000 0.620 249 A CB -0.384 18.706 19.000 0.150 0.000 0.819 249 A HN 0.156 nan 8.150 nan 0.000 0.442 250 R N -0.937 119.602 120.500 0.065 0.000 2.091 250 R HA -0.213 4.127 4.340 0.000 0.000 0.238 250 R C 2.465 178.775 176.300 0.016 0.000 1.136 250 R CA 1.795 57.924 56.100 0.047 0.000 0.959 250 R CB -0.348 29.976 30.300 0.040 0.000 0.856 250 R HN 0.645 nan 8.270 nan 0.000 0.437 251 Q N 0.714 120.505 119.800 -0.015 0.000 2.046 251 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 251 Q C 1.992 177.914 176.000 -0.130 0.000 0.975 251 Q CA 1.985 57.748 55.803 -0.067 0.000 0.836 251 Q CB -0.248 28.441 28.738 -0.083 0.000 0.896 251 Q HN 0.341 nan 8.270 nan 0.000 0.428 252 A N 0.064 122.768 122.820 -0.193 0.000 1.933 252 A HA -0.133 4.187 4.320 0.000 0.000 0.218 252 A C 2.109 179.616 177.584 -0.127 0.000 1.175 252 A CA 1.490 53.342 52.037 -0.309 0.000 0.628 252 A CB -0.712 17.975 19.000 -0.523 0.000 0.814 252 A HN 0.486 nan 8.150 nan 0.000 0.444 253 I N -0.564 119.999 120.570 -0.011 0.000 2.252 253 I HA -0.233 3.937 4.170 0.000 0.000 0.245 253 I C 2.522 178.681 176.117 0.071 0.000 1.102 253 I CA 1.711 63.059 61.300 0.079 0.000 1.385 253 I CB -0.228 37.850 38.000 0.130 0.000 1.064 253 I HN 0.383 nan 8.210 nan 0.000 0.414 254 K N 0.629 121.046 120.400 0.028 0.000 2.026 254 K HA -0.217 4.103 4.320 0.000 0.000 0.208 254 K C 2.353 178.937 176.600 -0.028 0.000 1.048 254 K CA 1.921 58.218 56.287 0.017 0.000 0.929 254 K CB -0.125 32.374 32.500 -0.000 0.000 0.713 254 K HN 0.114 nan 8.250 nan 0.000 0.439 255 S N 0.739 116.391 115.700 -0.080 0.000 2.356 255 S HA -0.076 4.394 4.470 0.000 0.000 0.223 255 S C 1.978 176.484 174.600 -0.157 0.000 1.032 255 S CA 1.122 59.251 58.200 -0.119 0.000 1.005 255 S CB -0.234 62.865 63.200 -0.168 0.000 0.867 255 S HN 0.351 nan 8.310 nan 0.000 0.449 256 L N 0.673 121.771 121.223 -0.208 0.000 2.083 256 L HA -0.102 4.238 4.340 0.000 0.000 0.209 256 L C 2.714 179.270 176.870 -0.522 0.000 1.083 256 L CA 1.431 56.016 54.840 -0.425 0.000 0.752 256 L CB -0.916 40.863 42.059 -0.466 0.000 0.899 256 L HN 0.337 nan 8.230 nan 0.000 0.433 257 T N -0.990 113.477 114.554 -0.145 0.000 2.674 257 T HA -0.151 4.199 4.350 0.000 0.000 0.265 257 T C 1.798 176.502 174.700 0.007 0.000 1.039 257 T CA 1.163 63.309 62.100 0.076 0.000 1.150 257 T CB -0.085 68.897 68.868 0.190 0.000 0.864 257 T HN 0.295 nan 8.240 nan 0.000 0.427 258 E N 1.088 121.275 120.200 -0.022 0.000 2.072 258 E HA -0.047 4.303 4.350 0.000 0.000 0.191 258 E C 2.391 178.972 176.600 -0.033 0.000 0.985 258 E CA 0.989 57.380 56.400 -0.016 0.000 0.801 258 E CB -0.121 29.566 29.700 -0.021 0.000 0.750 258 E HN 0.465 nan 8.360 nan 0.000 0.452 259 R N -0.519 119.933 120.500 -0.081 0.000 2.189 259 R HA 0.087 4.427 4.340 0.000 0.000 0.203 259 R C 1.932 178.170 176.300 -0.102 0.000 1.012 259 R CA 0.353 56.406 56.100 -0.079 0.000 1.015 259 R CB 0.213 30.457 30.300 -0.092 0.000 0.938 259 R HN 0.046 nan 8.270 nan 0.000 0.472 260 L N -1.946 119.174 121.223 -0.173 0.000 2.666 260 L HA 0.182 4.522 4.340 0.000 0.000 0.184 260 L C 1.376 178.234 176.870 -0.021 0.000 1.092 260 L CA 0.773 55.517 54.840 -0.160 0.000 0.857 260 L CB -0.321 41.559 42.059 -0.299 0.000 1.281 260 L HN -0.131 nan 8.230 nan 0.000 0.489 261 Y N 1.473 121.788 120.300 0.025 0.000 2.128 261 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 261 Y C 2.579 178.485 175.900 0.011 0.000 1.154 261 Y CA 1.759 59.882 58.100 0.038 0.000 1.149 261 Y CB -1.371 37.137 38.460 0.080 0.000 0.976 261 Y HN 0.389 nan 8.280 nan 0.000 0.505 262 I N -2.407 118.249 120.570 0.143 0.000 2.394 262 I HA 0.238 4.408 4.170 0.000 0.000 0.251 262 I C 1.165 177.290 176.117 0.012 0.000 1.136 262 I CA 1.319 62.661 61.300 0.070 0.000 1.425 262 I CB -0.472 37.562 38.000 0.056 0.000 1.079 262 I HN 0.150 nan 8.210 nan 0.000 0.425 263 G N -0.718 108.069 108.800 -0.023 0.000 2.324 263 G HA2 0.490 4.450 3.960 0.000 0.000 0.293 263 G HA3 0.490 4.450 3.960 0.000 0.000 0.293 263 G C -0.839 173.906 174.900 -0.259 0.000 1.297 263 G CA -0.294 44.721 45.100 -0.140 0.000 0.853 263 G HN 0.803 nan 8.290 nan 0.000 0.535 264 G N -1.021 107.366 108.800 -0.689 0.000 2.320 264 G HA2 0.700 4.660 3.960 0.000 0.000 0.297 264 G HA3 0.700 4.660 3.960 0.000 0.000 0.297 264 G C -3.480 170.735 174.900 -1.142 0.000 1.344 264 G CA 0.141 44.750 45.100 -0.818 0.000 0.851 264 G HN 0.802 nan 8.290 nan 0.000 0.567 265 P HA 0.478 nan 4.420 nan 0.000 0.274 265 P C -0.554 176.642 177.300 -0.175 0.000 1.231 265 P CA -0.222 62.727 63.100 -0.251 0.000 0.790 265 P CB 1.230 32.943 31.700 0.023 0.000 0.951 266 L N 2.111 123.284 121.223 -0.082 0.000 2.305 266 L HA 0.431 4.771 4.340 0.000 0.000 0.284 266 L C 0.449 177.324 176.870 0.008 0.000 1.013 266 L CA -0.217 54.607 54.840 -0.027 0.000 0.819 266 L CB 1.524 43.613 42.059 0.050 0.000 1.227 266 L HN 0.266 nan 8.230 nan 0.000 0.417 267 T N 1.624 116.159 114.554 -0.032 0.000 2.807 267 T HA 0.315 4.665 4.350 0.000 0.000 0.279 267 T C -0.117 174.562 174.700 -0.035 0.000 0.993 267 T CA -0.810 61.274 62.100 -0.027 0.000 0.970 267 T CB 1.386 70.222 68.868 -0.053 0.000 0.950 267 T HN 0.641 nan 8.240 nan 0.000 0.441 268 N N 0.908 119.605 118.700 -0.005 0.000 2.347 268 N HA 0.088 4.828 4.740 0.000 0.000 0.253 268 N C 1.483 176.980 175.510 -0.022 0.000 1.274 268 N CA -0.178 52.868 53.050 -0.006 0.000 0.941 268 N CB 0.149 38.643 38.487 0.012 0.000 1.200 268 N HN 0.454 nan 8.380 nan 0.000 0.514 269 S N -0.822 114.873 115.700 -0.008 0.000 2.440 269 S HA -0.180 4.290 4.470 0.000 0.000 0.238 269 S C 1.018 175.612 174.600 -0.010 0.000 1.010 269 S CA 0.934 59.132 58.200 -0.003 0.000 0.972 269 S CB -0.477 62.735 63.200 0.020 0.000 0.774 269 S HN 0.662 nan 8.310 nan 0.000 0.501 270 K N 0.577 120.972 120.400 -0.008 0.000 2.404 270 K HA 0.300 4.620 4.320 0.000 0.000 0.194 270 K C 1.232 177.823 176.600 -0.015 0.000 1.023 270 K CA 0.363 56.645 56.287 -0.009 0.000 1.094 270 K CB 0.001 32.500 32.500 -0.002 0.000 0.841 270 K HN 0.538 nan 8.250 nan 0.000 0.523 271 G N 1.662 110.449 108.800 -0.022 0.000 2.157 271 G HA2 -0.277 3.684 3.960 0.000 0.000 0.239 271 G HA3 -0.277 3.684 3.960 0.000 0.000 0.239 271 G C -0.284 174.610 174.900 -0.010 0.000 0.982 271 G CA -0.203 44.882 45.100 -0.026 0.000 0.650 271 G HN 0.332 nan 8.290 nan 0.000 0.527 272 Q N 0.174 119.975 119.800 0.001 0.000 2.235 272 Q HA 0.334 4.674 4.340 0.000 0.000 0.250 272 Q C 0.381 176.398 176.000 0.029 0.000 0.909 272 Q CA -0.588 55.225 55.803 0.016 0.000 0.910 272 Q CB 0.999 29.750 28.738 0.022 0.000 1.223 272 Q HN 0.376 nan 8.270 nan 0.000 0.432 273 N N 1.704 120.428 118.700 0.040 0.000 2.438 273 N HA -0.022 4.718 4.740 0.000 0.000 0.267 273 N C -0.182 175.383 175.510 0.091 0.000 1.222 273 N CA -0.313 52.773 53.050 0.059 0.000 0.930 273 N CB 0.535 39.058 38.487 0.060 0.000 1.083 273 N HN 0.620 nan 8.380 nan 0.000 0.476 274 C N 2.925 122.300 119.300 0.125 0.000 2.551 274 C HA 0.378 4.838 4.460 0.000 0.000 0.277 274 C C 1.240 176.419 174.990 0.315 0.000 1.349 274 C CA 0.636 59.786 59.018 0.220 0.000 1.750 274 C CB -0.940 26.951 27.740 0.251 0.000 2.058 274 C HN 0.962 nan 8.230 nan 0.000 0.518 275 G N -1.676 107.232 108.800 0.180 0.000 2.373 275 G HA2 0.294 4.254 3.960 0.000 0.000 0.250 275 G HA3 0.294 4.254 3.960 0.000 0.000 0.250 275 G C -2.143 172.785 174.900 0.046 0.000 1.304 275 G CA -0.396 44.755 45.100 0.084 0.000 0.948 275 G HN 0.029 nan 8.290 nan 0.000 0.474 276 Y N 0.635 120.802 120.300 -0.221 0.000 2.470 276 Y HA 0.746 5.296 4.550 0.000 0.000 0.341 276 Y C 0.026 175.777 175.900 -0.248 0.000 1.021 276 Y CA -0.842 57.151 58.100 -0.178 0.000 1.025 276 Y CB 1.995 40.366 38.460 -0.148 0.000 1.266 276 Y HN 0.695 nan 8.280 nan 0.000 0.448 277 R N 4.773 125.013 120.500 -0.434 0.000 2.407 277 R HA 0.544 4.884 4.340 0.000 0.000 0.303 277 R C -0.677 175.408 176.300 -0.357 0.000 0.981 277 R CA -0.545 55.274 56.100 -0.467 0.000 0.905 277 R CB 0.880 30.981 30.300 -0.332 0.000 1.099 277 R HN 0.907 nan 8.270 nan 0.000 0.459 278 R N 3.381 123.655 120.500 -0.376 0.000 2.690 278 R HA 0.209 4.549 4.340 0.000 0.000 0.419 278 R C -0.624 175.535 176.300 -0.235 0.000 1.090 278 R CA -0.293 55.694 56.100 -0.190 0.000 1.064 278 R CB 0.438 30.681 30.300 -0.095 0.000 1.391 278 R HN 0.796 nan 8.270 nan 0.000 0.586 279 C N -1.908 117.205 119.300 -0.312 0.000 3.321 279 C HA 0.620 5.080 4.460 0.000 0.000 0.363 279 C C -0.353 174.565 174.990 -0.119 0.000 1.705 279 C CA -1.474 57.406 59.018 -0.231 0.000 1.298 279 C CB 1.221 28.763 27.740 -0.329 0.000 2.086 279 C HN 0.375 nan 8.230 nan 0.000 0.438 280 R N 1.283 121.763 120.500 -0.034 0.000 2.489 280 R HA 0.511 4.851 4.340 0.000 0.000 0.287 280 R C 0.058 176.408 176.300 0.084 0.000 1.053 280 R CA 0.891 57.022 56.100 0.053 0.000 1.036 280 R CB -0.009 30.359 30.300 0.113 0.000 0.966 280 R HN 1.232 nan 8.270 nan 0.000 0.432 281 A N 3.543 126.428 122.820 0.108 0.000 2.366 281 A HA 0.231 4.551 4.320 0.000 0.000 0.272 281 A C 0.948 178.629 177.584 0.162 0.000 1.135 281 A CA 0.071 52.194 52.037 0.142 0.000 0.804 281 A CB 0.417 19.512 19.000 0.157 0.000 1.064 281 A HN 1.020 nan 8.150 nan 0.000 0.499 282 S N 2.000 117.810 115.700 0.184 0.000 2.489 282 S HA 0.094 4.564 4.470 0.000 0.000 0.228 282 S C 1.037 175.737 174.600 0.167 0.000 0.995 282 S CA 0.695 59.001 58.200 0.177 0.000 0.934 282 S CB 0.074 63.386 63.200 0.186 0.000 0.771 282 S HN 1.276 nan 8.310 nan 0.000 0.522 283 G N 1.956 110.875 108.800 0.199 0.000 4.804 283 G HA2 0.530 4.490 3.960 0.000 0.000 0.310 283 G HA3 0.530 4.490 3.960 0.000 0.000 0.310 283 G C -0.255 174.772 174.900 0.212 0.000 1.389 283 G CA -0.160 45.063 45.100 0.205 0.000 1.106 283 G HN 0.603 nan 8.290 nan 0.000 0.595 284 V N -2.065 117.956 119.914 0.178 0.000 3.046 284 V HA 0.589 4.709 4.120 0.000 0.000 0.316 284 V C 1.319 177.491 176.094 0.131 0.000 1.104 284 V CA -0.954 61.465 62.300 0.198 0.000 1.006 284 V CB 1.779 33.782 31.823 0.300 0.000 1.058 284 V HN 0.096 nan 8.190 nan 0.000 0.440 285 L N 2.689 124.002 121.223 0.151 0.000 2.079 285 L HA -0.064 4.276 4.340 0.000 0.000 0.210 285 L C 2.414 179.299 176.870 0.026 0.000 1.081 285 L CA 3.146 58.057 54.840 0.118 0.000 0.752 285 L CB -0.737 41.418 42.059 0.160 0.000 0.896 285 L HN 1.110 nan 8.230 nan 0.000 0.433 286 T N -5.845 108.641 114.554 -0.114 0.000 3.148 286 T HA -0.037 4.313 4.350 0.000 0.000 0.253 286 T C 1.613 176.256 174.700 -0.094 0.000 1.134 286 T CA 0.826 62.811 62.100 -0.192 0.000 1.051 286 T CB -0.798 67.786 68.868 -0.474 0.000 0.959 286 T HN 0.309 nan 8.240 nan 0.000 0.525 287 T N 2.054 116.588 114.554 -0.033 0.000 2.635 287 T HA -0.187 4.163 4.350 0.000 0.000 0.267 287 T C 2.190 176.918 174.700 0.047 0.000 1.040 287 T CA 1.870 63.990 62.100 0.034 0.000 1.156 287 T CB -0.749 68.164 68.868 0.075 0.000 0.863 287 T HN 0.558 nan 8.240 nan 0.000 0.430 288 S N -0.265 115.440 115.700 0.008 0.000 2.345 288 S HA -0.156 4.314 4.470 0.000 0.000 0.220 288 S C 2.461 177.088 174.600 0.046 0.000 1.031 288 S CA 1.481 59.677 58.200 -0.007 0.000 0.996 288 S CB -0.984 62.107 63.200 -0.182 0.000 0.882 288 S HN 0.678 nan 8.310 nan 0.000 0.445 289 C N 1.357 120.656 119.300 -0.002 0.000 2.429 289 C HA 0.098 4.558 4.460 0.000 0.000 0.277 289 C C 2.821 177.863 174.990 0.086 0.000 1.262 289 C CA 1.123 60.157 59.018 0.028 0.000 1.733 289 C CB -1.842 25.880 27.740 -0.031 0.000 2.010 289 C HN 0.717 nan 8.230 nan 0.000 0.483 290 G N 0.520 109.379 108.800 0.098 0.000 2.421 290 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 290 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 290 G C 1.528 176.516 174.900 0.146 0.000 1.171 290 G CA 1.092 46.255 45.100 0.105 0.000 0.775 290 G HN 0.591 nan 8.290 nan 0.000 0.543 291 N N 0.384 119.183 118.700 0.166 0.000 2.120 291 N HA -0.073 4.667 4.740 0.000 0.000 0.188 291 N C 2.429 178.002 175.510 0.106 0.000 1.024 291 N CA 1.598 54.772 53.050 0.206 0.000 0.852 291 N CB -0.766 37.773 38.487 0.086 0.000 1.003 291 N HN 0.244 nan 8.380 nan 0.000 0.424 292 T N 1.896 116.516 114.554 0.109 0.000 2.674 292 T HA -0.032 4.318 4.350 0.000 0.000 0.265 292 T C 2.149 176.928 174.700 0.132 0.000 1.039 292 T CA 0.780 62.956 62.100 0.127 0.000 1.150 292 T CB -0.369 68.644 68.868 0.242 0.000 0.864 292 T HN 0.126 nan 8.240 nan 0.000 0.427 293 L N 0.623 121.900 121.223 0.091 0.000 2.046 293 L HA -0.133 4.207 4.340 0.000 0.000 0.208 293 L C 2.954 179.908 176.870 0.141 0.000 1.077 293 L CA 1.296 56.174 54.840 0.062 0.000 0.747 293 L CB -1.053 41.000 42.059 -0.011 0.000 0.896 293 L HN 0.294 nan 8.230 nan 0.000 0.432 294 T N -1.388 113.271 114.554 0.174 0.000 2.777 294 T HA -0.225 4.125 4.350 0.000 0.000 0.266 294 T C 2.010 176.901 174.700 0.317 0.000 1.040 294 T CA 1.447 63.685 62.100 0.230 0.000 1.141 294 T CB -0.430 68.602 68.868 0.274 0.000 0.868 294 T HN 0.484 nan 8.240 nan 0.000 0.444 295 C N 0.645 120.169 119.300 0.374 0.000 2.446 295 C HA -0.061 4.399 4.460 0.000 0.000 0.277 295 C C 2.388 177.521 174.990 0.238 0.000 1.275 295 C CA 0.422 59.640 59.018 0.335 0.000 1.727 295 C CB -1.418 26.380 27.740 0.097 0.000 2.010 295 C HN 0.646 nan 8.230 nan 0.000 0.486 296 Y N 1.138 121.489 120.300 0.086 0.000 2.181 296 Y HA -0.103 4.447 4.550 0.000 0.000 0.288 296 Y C 2.171 178.084 175.900 0.022 0.000 1.146 296 Y CA 2.115 60.246 58.100 0.051 0.000 1.164 296 Y CB -0.575 37.902 38.460 0.028 0.000 0.982 296 Y HN 0.347 nan 8.280 nan 0.000 0.515 297 L N 1.099 122.417 121.223 0.159 0.000 1.976 297 L HA -0.190 4.150 4.340 0.000 0.000 0.209 297 L C 2.123 178.919 176.870 -0.123 0.000 1.071 297 L CA 2.067 56.883 54.840 -0.040 0.000 0.746 297 L CB -0.985 41.017 42.059 -0.095 0.000 0.890 297 L HN 0.148 nan 8.230 nan 0.000 0.432 298 K N -0.407 119.983 120.400 -0.016 0.000 2.057 298 K HA -0.097 4.223 4.320 0.000 0.000 0.207 298 K C 2.078 178.690 176.600 0.021 0.000 1.049 298 K CA 1.424 57.707 56.287 -0.007 0.000 0.931 298 K CB -0.442 32.147 32.500 0.148 0.000 0.714 298 K HN 0.516 nan 8.250 nan 0.000 0.440 299 A N 1.040 123.861 122.820 0.001 0.000 1.898 299 A HA -0.123 4.197 4.320 0.000 0.000 0.216 299 A C 2.207 179.792 177.584 0.002 0.000 1.181 299 A CA 1.694 53.734 52.037 0.005 0.000 0.620 299 A CB -0.481 18.614 19.000 0.159 0.000 0.819 299 A HN 0.170 nan 8.150 nan 0.000 0.442 300 S N 0.144 115.743 115.700 -0.168 0.000 2.368 300 S HA -0.073 4.397 4.470 0.000 0.000 0.225 300 S C 2.278 176.822 174.600 -0.093 0.000 1.030 300 S CA 1.238 59.308 58.200 -0.217 0.000 0.999 300 S CB -0.463 62.468 63.200 -0.449 0.000 0.844 300 S HN 0.792 nan 8.310 nan 0.000 0.459 301 A N 1.488 124.271 122.820 -0.062 0.000 1.930 301 A HA 0.177 4.497 4.320 0.000 0.000 0.217 301 A C 2.341 179.979 177.584 0.090 0.000 1.175 301 A CA 1.582 53.644 52.037 0.043 0.000 0.627 301 A CB -0.988 18.043 19.000 0.052 0.000 0.815 301 A HN 0.514 nan 8.150 nan 0.000 0.443 302 A N -1.115 121.748 122.820 0.073 0.000 1.969 302 A HA -0.122 4.198 4.320 0.000 0.000 0.218 302 A C 2.243 179.831 177.584 0.007 0.000 1.169 302 A CA 1.524 53.472 52.037 -0.150 0.000 0.635 302 A CB -1.184 17.356 19.000 -0.766 0.000 0.810 302 A HN 0.583 nan 8.150 nan 0.000 0.445 303 C N -0.805 118.601 119.300 0.175 0.000 2.429 303 C HA -0.091 4.369 4.460 0.000 0.000 0.277 303 C C 2.889 177.896 174.990 0.029 0.000 1.262 303 C CA 1.164 60.322 59.018 0.232 0.000 1.733 303 C CB -1.285 26.556 27.740 0.168 0.000 2.010 303 C HN 0.617 nan 8.230 nan 0.000 0.483 304 R N 1.052 121.481 120.500 -0.118 0.000 2.075 304 R HA -0.049 4.292 4.340 0.000 0.000 0.232 304 R C 2.416 178.449 176.300 -0.444 0.000 1.126 304 R CA 1.506 57.415 56.100 -0.320 0.000 0.963 304 R CB -0.517 29.487 30.300 -0.493 0.000 0.858 304 R HN 0.518 nan 8.270 nan 0.000 0.435 305 A N 1.327 123.901 122.820 -0.409 0.000 1.933 305 A HA -0.081 4.239 4.320 0.000 0.000 0.218 305 A C 2.262 179.821 177.584 -0.042 0.000 1.175 305 A CA 1.684 53.626 52.037 -0.157 0.000 0.628 305 A CB -0.486 18.498 19.000 -0.028 0.000 0.814 305 A HN 0.390 nan 8.150 nan 0.000 0.444 306 A N -1.448 121.367 122.820 -0.008 0.000 2.169 306 A HA 0.210 4.530 4.320 0.000 0.000 0.212 306 A C 1.074 178.672 177.584 0.024 0.000 1.153 306 A CA 0.937 52.998 52.037 0.041 0.000 0.756 306 A CB -0.368 18.712 19.000 0.132 0.000 0.813 306 A HN 0.499 nan 8.150 nan 0.000 0.471 307 K N -1.742 118.658 120.400 -0.000 0.000 3.117 307 K HA -0.156 4.164 4.320 0.000 0.000 0.269 307 K C -1.001 175.606 176.600 0.012 0.000 1.098 307 K CA 0.223 56.511 56.287 0.002 0.000 0.785 307 K CB -1.935 30.571 32.500 0.010 0.000 1.242 307 K HN 0.330 nan 8.250 nan 0.000 0.491 308 L N 2.100 123.339 121.223 0.027 0.000 2.462 308 L HA 0.008 4.348 4.340 0.000 0.000 0.272 308 L C 0.879 177.759 176.870 0.016 0.000 1.166 308 L CA 1.008 55.869 54.840 0.034 0.000 0.880 308 L CB 0.613 42.717 42.059 0.075 0.000 1.142 308 L HN 0.061 nan 8.230 nan 0.000 0.473 309 Q N 2.725 122.529 119.800 0.006 0.000 2.243 309 Q HA 0.133 4.473 4.340 0.000 0.000 0.252 309 Q C -0.015 175.976 176.000 -0.016 0.000 0.909 309 Q CA -0.491 55.309 55.803 -0.005 0.000 0.922 309 Q CB 0.963 29.695 28.738 -0.010 0.000 1.215 309 Q HN 0.514 nan 8.270 nan 0.000 0.427 310 D N 0.776 121.167 120.400 -0.016 0.000 2.697 310 D HA -0.177 4.463 4.640 0.000 0.000 0.238 310 D C -1.071 175.213 176.300 -0.027 0.000 1.152 310 D CA 0.225 54.212 54.000 -0.023 0.000 0.666 310 D CB -0.919 39.859 40.800 -0.038 0.000 1.037 310 D HN 0.530 nan 8.370 nan 0.000 0.423 311 C N 0.913 120.206 119.300 -0.012 0.000 2.632 311 C HA 0.449 4.909 4.460 0.000 0.000 0.415 311 C C 0.849 175.838 174.990 -0.002 0.000 1.332 311 C CA 0.073 59.084 59.018 -0.011 0.000 1.874 311 C CB 0.239 27.981 27.740 0.003 0.000 2.596 311 C HN 0.441 nan 8.230 nan 0.000 0.590 312 T N 6.563 121.110 114.554 -0.013 0.000 2.840 312 T HA 0.464 4.814 4.350 0.000 0.000 0.287 312 T C -0.291 174.432 174.700 0.038 0.000 0.991 312 T CA -0.292 61.829 62.100 0.036 0.000 0.964 312 T CB 0.895 69.761 68.868 -0.003 0.000 0.954 312 T HN 0.539 nan 8.240 nan 0.000 0.438 313 M N 2.966 122.629 119.600 0.104 0.000 2.598 313 M HA 0.663 5.143 4.480 0.000 0.000 0.317 313 M C -1.173 175.236 176.300 0.181 0.000 1.201 313 M CA -1.175 54.172 55.300 0.077 0.000 0.971 313 M CB 1.822 34.454 32.600 0.054 0.000 1.657 313 M HN 0.337 nan 8.290 nan 0.000 0.470 314 L N 2.122 123.414 121.223 0.115 0.000 2.441 314 L HA 0.613 4.953 4.340 0.000 0.000 0.270 314 L C -1.551 175.328 176.870 0.015 0.000 0.973 314 L CA -0.441 54.471 54.840 0.119 0.000 0.842 314 L CB 1.788 43.952 42.059 0.176 0.000 1.239 314 L HN 0.473 nan 8.230 nan 0.000 0.406 315 V N 4.212 124.115 119.914 -0.018 0.000 2.540 315 V HA 0.622 4.742 4.120 0.000 0.000 0.302 315 V C -0.741 175.183 176.094 -0.283 0.000 1.035 315 V CA -0.614 61.651 62.300 -0.058 0.000 0.873 315 V CB 1.971 33.857 31.823 0.105 0.000 0.992 315 V HN 0.799 nan 8.190 nan 0.000 0.428 316 N N 3.397 121.878 118.700 -0.365 0.000 2.609 316 N HA 0.614 5.354 4.740 0.000 0.000 0.268 316 N C 0.509 175.887 175.510 -0.220 0.000 1.106 316 N CA 0.527 53.122 53.050 -0.758 0.000 0.823 316 N CB 1.785 39.670 38.487 -1.002 0.000 1.263 316 N HN 1.077 nan 8.380 nan 0.000 0.533 317 G N 2.429 111.268 108.800 0.065 0.000 2.622 317 G HA2 -0.406 3.554 3.960 0.000 0.000 0.307 317 G HA3 -0.406 3.554 3.960 0.000 0.000 0.307 317 G C 0.563 175.331 174.900 -0.219 0.000 1.226 317 G CA 0.830 45.954 45.100 0.040 0.000 0.997 317 G HN 0.627 nan 8.290 nan 0.000 0.551 318 D N 1.214 121.392 120.400 -0.369 0.000 2.349 318 D HA 0.082 4.723 4.640 0.000 0.000 0.224 318 D C 0.506 176.667 176.300 -0.231 0.000 1.029 318 D CA 0.895 54.488 54.000 -0.679 0.000 0.879 318 D CB -0.169 40.191 40.800 -0.733 0.000 0.906 318 D HN 0.451 nan 8.370 nan 0.000 0.528 319 D N 0.544 120.870 120.400 -0.123 0.000 2.277 319 D HA 0.295 4.935 4.640 0.000 0.000 0.249 319 D C -0.930 175.348 176.300 -0.036 0.000 1.134 319 D CA -0.504 53.467 54.000 -0.047 0.000 0.863 319 D CB 1.150 41.920 40.800 -0.050 0.000 1.143 319 D HN 0.049 nan 8.370 nan 0.000 0.458 320 L N 4.419 125.661 121.223 0.032 0.000 2.408 320 L HA 0.490 4.830 4.340 0.000 0.000 0.268 320 L C -1.692 175.164 176.870 -0.023 0.000 0.986 320 L CA -0.576 54.285 54.840 0.035 0.000 0.820 320 L CB 2.070 44.216 42.059 0.145 0.000 1.303 320 L HN 0.116 nan 8.230 nan 0.000 0.411 321 V N 5.160 125.020 119.914 -0.089 0.000 2.588 321 V HA 0.676 4.796 4.120 0.000 0.000 0.304 321 V C -0.822 175.103 176.094 -0.282 0.000 1.042 321 V CA -0.597 61.591 62.300 -0.186 0.000 0.877 321 V CB 2.188 33.947 31.823 -0.106 0.000 0.996 321 V HN 0.566 nan 8.190 nan 0.000 0.425 322 V N 6.120 125.682 119.914 -0.587 0.000 2.540 322 V HA 0.575 4.695 4.120 0.000 0.000 0.302 322 V C -0.495 175.357 176.094 -0.403 0.000 1.035 322 V CA -0.445 61.506 62.300 -0.582 0.000 0.873 322 V CB 1.929 33.171 31.823 -0.969 0.000 0.992 322 V HN 0.686 nan 8.190 nan 0.000 0.428 323 I N 5.082 125.545 120.570 -0.177 0.000 2.436 323 I HA 0.672 4.842 4.170 0.000 0.000 0.289 323 I C -0.017 176.040 176.117 -0.098 0.000 1.010 323 I CA -0.305 60.947 61.300 -0.080 0.000 1.098 323 I CB 1.626 39.625 38.000 -0.002 0.000 1.266 323 I HN 0.881 nan 8.210 nan 0.000 0.434 324 C N 2.135 121.374 119.300 -0.102 0.000 3.307 324 C HA 0.664 5.124 4.460 0.000 0.000 0.350 324 C C -0.230 174.684 174.990 -0.126 0.000 1.549 324 C CA -0.912 58.055 59.018 -0.085 0.000 1.396 324 C CB 1.383 29.110 27.740 -0.021 0.000 1.970 324 C HN 0.705 nan 8.230 nan 0.000 0.441 325 E N 1.435 121.582 120.200 -0.089 0.000 2.180 325 E HA 0.403 4.753 4.350 0.000 0.000 0.283 325 E C 0.171 176.740 176.600 -0.052 0.000 1.061 325 E CA 0.504 56.850 56.400 -0.090 0.000 0.861 325 E CB 0.833 30.494 29.700 -0.065 0.000 1.056 325 E HN 0.766 nan 8.360 nan 0.000 0.407 326 S N 3.129 118.801 115.700 -0.047 0.000 2.549 326 S HA 0.264 4.734 4.470 0.000 0.000 0.286 326 S C 0.511 175.119 174.600 0.013 0.000 1.314 326 S CA 0.265 58.481 58.200 0.027 0.000 1.062 326 S CB 0.542 63.805 63.200 0.106 0.000 0.865 326 S HN 0.585 nan 8.310 nan 0.000 0.498 327 A N 3.734 126.570 122.820 0.026 0.000 2.465 327 A HA 0.641 4.961 4.320 0.000 0.000 0.255 327 A C 0.926 178.516 177.584 0.008 0.000 1.274 327 A CA 0.268 52.311 52.037 0.009 0.000 0.920 327 A CB -0.887 18.118 19.000 0.008 0.000 1.033 327 A HN 1.857 nan 8.150 nan 0.000 0.516 328 G N -1.748 107.061 108.800 0.016 0.000 2.587 328 G HA2 0.039 3.999 3.960 0.000 0.000 0.686 328 G HA3 0.039 3.999 3.960 0.000 0.000 0.686 328 G C 0.530 175.439 174.900 0.014 0.000 1.236 328 G CA 0.238 45.332 45.100 -0.011 0.000 0.820 328 G HN 0.822 nan 8.290 nan 0.000 0.645 329 T N -0.684 113.845 114.554 -0.040 0.000 2.684 329 T HA -0.211 4.139 4.350 0.000 0.000 0.267 329 T C 2.243 176.968 174.700 0.042 0.000 1.036 329 T CA 2.939 65.036 62.100 -0.005 0.000 1.148 329 T CB -0.191 68.611 68.868 -0.109 0.000 0.863 329 T HN 0.644 nan 8.240 nan 0.000 0.436 330 Q N 0.391 120.197 119.800 0.010 0.000 2.079 330 Q HA -0.023 4.317 4.340 0.000 0.000 0.200 330 Q C 2.167 178.175 176.000 0.013 0.000 0.974 330 Q CA 1.862 57.671 55.803 0.011 0.000 0.840 330 Q CB -0.238 28.499 28.738 -0.001 0.000 0.898 330 Q HN 0.662 nan 8.270 nan 0.000 0.430 331 E N 0.095 120.304 120.200 0.013 0.000 2.072 331 E HA -0.143 4.207 4.350 0.000 0.000 0.191 331 E C 1.580 178.187 176.600 0.013 0.000 0.985 331 E CA 1.309 57.715 56.400 0.010 0.000 0.801 331 E CB -0.118 29.587 29.700 0.009 0.000 0.750 331 E HN 0.344 nan 8.360 nan 0.000 0.452 332 D N 0.356 120.778 120.400 0.037 0.000 2.097 332 D HA -0.139 4.501 4.640 0.000 0.000 0.195 332 D C 1.901 178.192 176.300 -0.015 0.000 0.989 332 D CA 1.647 55.667 54.000 0.034 0.000 0.827 332 D CB -0.437 40.445 40.800 0.137 0.000 0.966 332 D HN 0.210 nan 8.370 nan 0.000 0.456 333 A N 0.789 123.616 122.820 0.011 0.000 1.933 333 A HA -0.040 4.280 4.320 0.000 0.000 0.218 333 A C 2.270 179.834 177.584 -0.032 0.000 1.175 333 A CA 2.224 54.251 52.037 -0.017 0.000 0.628 333 A CB -0.641 18.366 19.000 0.013 0.000 0.814 333 A HN 0.243 nan 8.150 nan 0.000 0.444 334 A N -0.932 121.878 122.820 -0.017 0.000 1.898 334 A HA -0.021 4.299 4.320 0.000 0.000 0.216 334 A C 2.429 180.000 177.584 -0.022 0.000 1.181 334 A CA 1.861 53.889 52.037 -0.014 0.000 0.620 334 A CB -0.847 18.150 19.000 -0.005 0.000 0.819 334 A HN 0.418 nan 8.150 nan 0.000 0.442 335 S N -0.432 115.250 115.700 -0.030 0.000 2.383 335 S HA -0.136 4.334 4.470 0.000 0.000 0.229 335 S C 1.778 176.342 174.600 -0.060 0.000 1.030 335 S CA 1.536 59.717 58.200 -0.031 0.000 1.002 335 S CB -0.362 62.818 63.200 -0.033 0.000 0.829 335 S HN 0.389 nan 8.310 nan 0.000 0.467 336 L N 1.253 122.383 121.223 -0.155 0.000 2.093 336 L HA 0.014 4.354 4.340 0.000 0.000 0.208 336 L C 2.390 179.230 176.870 -0.050 0.000 1.085 336 L CA 1.505 56.191 54.840 -0.257 0.000 0.755 336 L CB -0.452 41.372 42.059 -0.390 0.000 0.904 336 L HN 0.165 nan 8.230 nan 0.000 0.435 337 R N -1.405 119.080 120.500 -0.024 0.000 2.081 337 R HA -0.116 4.224 4.340 0.000 0.000 0.235 337 R C 2.164 178.480 176.300 0.027 0.000 1.131 337 R CA 1.384 57.492 56.100 0.012 0.000 0.960 337 R CB -0.510 29.789 30.300 -0.001 0.000 0.856 337 R HN 0.194 nan 8.270 nan 0.000 0.436 338 V N 0.685 120.612 119.914 0.021 0.000 2.307 338 V HA -0.248 3.873 4.120 0.000 0.000 0.245 338 V C 1.926 178.030 176.094 0.017 0.000 1.045 338 V CA 1.756 64.062 62.300 0.010 0.000 1.024 338 V CB -0.592 31.238 31.823 0.011 0.000 0.651 338 V HN 0.229 nan 8.190 nan 0.000 0.449 339 F N 1.582 121.476 119.950 -0.093 0.000 2.091 339 F HA -0.271 4.256 4.527 0.000 0.000 0.299 339 F C 2.455 178.190 175.800 -0.109 0.000 1.103 339 F CA 2.456 60.395 58.000 -0.102 0.000 1.228 339 F CB -0.547 38.379 39.000 -0.123 0.000 0.984 339 F HN 0.126 nan 8.300 nan 0.000 0.477 340 T N -0.065 114.589 114.554 0.167 0.000 2.746 340 T HA -0.212 4.138 4.350 0.000 0.000 0.267 340 T C 1.700 176.393 174.700 -0.013 0.000 1.039 340 T CA 1.816 64.014 62.100 0.163 0.000 1.142 340 T CB -0.377 68.643 68.868 0.255 0.000 0.866 340 T HN 0.392 nan 8.240 nan 0.000 0.444 341 E N 0.859 121.029 120.200 -0.050 0.000 2.077 341 E HA -0.055 4.295 4.350 0.000 0.000 0.193 341 E C 2.515 178.985 176.600 -0.217 0.000 0.989 341 E CA 1.003 57.344 56.400 -0.097 0.000 0.800 341 E CB -0.205 29.452 29.700 -0.073 0.000 0.746 341 E HN 0.484 nan 8.360 nan 0.000 0.452 342 A N 1.013 123.646 122.820 -0.312 0.000 1.873 342 A HA -0.175 4.145 4.320 0.000 0.000 0.215 342 A C 2.135 179.266 177.584 -0.756 0.000 1.186 342 A CA 1.177 52.873 52.037 -0.569 0.000 0.616 342 A CB -0.313 18.399 19.000 -0.480 0.000 0.823 342 A HN 0.116 nan 8.150 nan 0.000 0.442 343 M N -0.014 119.267 119.600 -0.532 0.000 2.106 343 M HA -0.137 4.343 4.480 0.000 0.000 0.259 343 M C 2.184 178.404 176.300 -0.133 0.000 1.068 343 M CA 2.156 57.267 55.300 -0.314 0.000 1.100 343 M CB -2.013 30.315 32.600 -0.454 0.000 1.351 343 M HN 0.474 nan 8.290 nan 0.000 0.404 344 T N -0.014 114.468 114.554 -0.120 0.000 2.708 344 T HA -0.131 4.219 4.350 0.000 0.000 0.266 344 T C 1.979 176.619 174.700 -0.101 0.000 1.037 344 T CA 1.191 63.257 62.100 -0.057 0.000 1.146 344 T CB -0.233 68.611 68.868 -0.041 0.000 0.865 344 T HN 0.385 nan 8.240 nan 0.000 0.435 345 R N -0.022 120.349 120.500 -0.216 0.000 2.120 345 R HA -0.059 4.281 4.340 0.000 0.000 0.234 345 R C 1.654 177.883 176.300 -0.119 0.000 1.123 345 R CA 1.081 57.055 56.100 -0.211 0.000 0.975 345 R CB -0.269 29.842 30.300 -0.317 0.000 0.866 345 R HN 0.426 nan 8.270 nan 0.000 0.446 346 Y N 0.152 120.389 120.300 -0.105 0.000 2.502 346 Y HA 0.089 4.639 4.550 0.000 0.000 0.295 346 Y C 0.864 176.706 175.900 -0.096 0.000 1.193 346 Y CA -0.422 57.602 58.100 -0.126 0.000 1.295 346 Y CB -0.299 38.112 38.460 -0.081 0.000 1.059 346 Y HN -0.056 nan 8.280 nan 0.000 0.514 347 S N 0.040 115.774 115.700 0.057 0.000 3.797 347 S HA -0.115 4.355 4.470 0.000 0.000 0.374 347 S C 0.046 174.667 174.600 0.035 0.000 0.970 347 S CA 0.499 58.720 58.200 0.035 0.000 1.177 347 S CB -1.373 61.833 63.200 0.010 0.000 0.891 347 S HN 0.683 nan 8.310 nan 0.000 0.491 348 A N 1.889 124.754 122.820 0.075 0.000 3.415 348 A HA 0.557 4.877 4.320 0.000 0.000 0.244 348 A C -2.310 175.410 177.584 0.227 0.000 0.988 348 A CA -0.656 51.463 52.037 0.137 0.000 0.991 348 A CB 0.847 19.964 19.000 0.195 0.000 1.240 348 A HN 0.450 nan 8.150 nan 0.000 0.541 349 P HA 0.312 nan 4.420 nan 0.000 0.272 349 P C -2.892 174.500 177.300 0.154 0.000 1.230 349 P CA -0.943 62.236 63.100 0.131 0.000 0.788 349 P CB 0.630 32.336 31.700 0.010 0.000 0.949 350 P HA 0.141 nan 4.420 nan 0.000 0.278 350 P C 0.648 177.897 177.300 -0.084 0.000 1.258 350 P CA -0.067 62.967 63.100 -0.110 0.000 0.811 350 P CB 0.914 32.504 31.700 -0.184 0.000 1.063 351 G N 0.748 109.480 108.800 -0.114 0.000 2.557 351 G HA2 0.017 3.977 3.960 0.000 0.000 0.213 351 G HA3 0.017 3.977 3.960 0.000 0.000 0.213 351 G C -0.051 174.810 174.900 -0.066 0.000 1.221 351 G CA 0.350 45.413 45.100 -0.062 0.000 0.832 351 G HN 0.441 nan 8.290 nan 0.000 0.556 352 D N 1.224 121.575 120.400 -0.083 0.000 2.163 352 D HA 0.418 5.058 4.640 0.000 0.000 0.248 352 D C -2.437 173.816 176.300 -0.078 0.000 1.035 352 D CA -1.252 52.711 54.000 -0.061 0.000 0.872 352 D CB 1.766 42.540 40.800 -0.043 0.000 1.183 352 D HN -0.020 nan 8.370 nan 0.000 0.445 353 P HA 0.165 nan 4.420 nan 0.000 0.267 353 P C -2.328 174.968 177.300 -0.007 0.000 1.205 353 P CA -0.949 62.141 63.100 -0.016 0.000 0.765 353 P CB -0.218 31.482 31.700 -0.001 0.000 0.828 354 P HA 0.091 nan 4.420 nan 0.000 0.269 354 P C -0.727 176.575 177.300 0.002 0.000 1.215 354 P CA 0.112 63.250 63.100 0.063 0.000 0.780 354 P CB 0.867 32.661 31.700 0.156 0.000 0.898 355 Q N 1.797 121.614 119.800 0.028 0.000 2.337 355 Q HA 0.406 4.746 4.340 0.000 0.000 0.270 355 Q C -2.458 173.546 176.000 0.008 0.000 1.043 355 Q CA -2.093 53.715 55.803 0.007 0.000 0.794 355 Q CB 2.179 30.931 28.738 0.023 0.000 1.281 355 Q HN 0.332 nan 8.270 nan 0.000 0.446 356 P HA 0.079 nan 4.420 nan 0.000 0.276 356 P C -1.015 176.181 177.300 -0.174 0.000 1.230 356 P CA -0.071 62.962 63.100 -0.111 0.000 0.776 356 P CB 0.812 32.450 31.700 -0.103 0.000 0.888 357 E N 2.029 122.067 120.200 -0.269 0.000 2.222 357 E HA 0.231 4.582 4.350 0.000 0.000 0.267 357 E C -0.576 175.846 176.600 -0.297 0.000 0.884 357 E CA -0.404 55.888 56.400 -0.180 0.000 0.764 357 E CB 1.458 31.144 29.700 -0.023 0.000 1.169 357 E HN 0.440 nan 8.360 nan 0.000 0.413 358 Y N -0.132 120.326 120.300 0.263 0.000 2.612 358 Y HA 0.196 4.746 4.550 0.000 0.000 0.250 358 Y C 0.202 176.367 175.900 0.441 0.000 1.175 358 Y CA -0.406 57.906 58.100 0.353 0.000 1.205 358 Y CB 1.023 39.585 38.460 0.170 0.000 1.201 358 Y HN 0.238 nan 8.280 nan 0.000 0.532 359 D N 0.390 120.959 120.400 0.281 0.000 2.542 359 D HA 0.112 4.752 4.640 0.000 0.000 0.252 359 D C 0.642 176.688 176.300 -0.423 0.000 1.222 359 D CA -0.334 53.670 54.000 0.007 0.000 0.895 359 D CB 1.677 42.495 40.800 0.030 0.000 1.207 359 D HN 0.114 nan 8.370 nan 0.000 0.558 360 L N 4.392 124.974 121.223 -1.068 0.000 2.043 360 L HA -0.146 4.194 4.340 0.000 0.000 0.212 360 L C 1.689 178.226 176.870 -0.554 0.000 1.075 360 L CA 2.046 56.144 54.840 -1.237 0.000 0.752 360 L CB -0.309 40.857 42.059 -1.488 0.000 0.891 360 L HN 0.528 nan 8.230 nan 0.000 0.432 361 E N -0.742 119.240 120.200 -0.362 0.000 2.209 361 E HA -0.208 4.142 4.350 0.000 0.000 0.196 361 E C 2.043 178.552 176.600 -0.151 0.000 0.993 361 E CA 1.225 57.503 56.400 -0.203 0.000 0.819 361 E CB -0.238 29.388 29.700 -0.124 0.000 0.745 361 E HN 0.561 nan 8.360 nan 0.000 0.477 362 L N 0.777 121.912 121.223 -0.147 0.000 2.558 362 L HA 0.126 4.466 4.340 0.000 0.000 0.225 362 L C 0.765 177.586 176.870 -0.082 0.000 1.128 362 L CA -0.095 54.695 54.840 -0.084 0.000 0.868 362 L CB 0.041 42.075 42.059 -0.042 0.000 1.006 362 L HN 0.031 nan 8.230 nan 0.000 0.454 363 I N 0.259 120.753 120.570 -0.128 0.000 2.396 363 I HA 0.067 4.237 4.170 0.000 0.000 0.289 363 I C 0.079 176.152 176.117 -0.074 0.000 1.056 363 I CA 0.258 61.501 61.300 -0.094 0.000 1.365 363 I CB 1.047 38.974 38.000 -0.123 0.000 1.407 363 I HN -0.086 nan 8.210 nan 0.000 0.509 364 T N 5.223 119.754 114.554 -0.039 0.000 2.758 364 T HA 0.488 4.838 4.350 0.000 0.000 0.285 364 T C -0.255 174.439 174.700 -0.010 0.000 0.981 364 T CA -0.615 61.472 62.100 -0.023 0.000 0.965 364 T CB 0.972 69.831 68.868 -0.015 0.000 0.927 364 T HN 0.742 nan 8.240 nan 0.000 0.448 365 S N 0.805 116.503 115.700 -0.004 0.000 2.536 365 S HA 0.422 4.892 4.470 0.000 0.000 0.271 365 S C 0.069 174.684 174.600 0.024 0.000 1.134 365 S CA -0.824 57.377 58.200 0.001 0.000 0.897 365 S CB 0.545 63.730 63.200 -0.024 0.000 1.094 365 S HN 0.917 nan 8.310 nan 0.000 0.473 366 C N 2.028 121.346 119.300 0.030 0.000 4.365 366 C HA -0.168 4.292 4.460 0.000 0.000 0.299 366 C C 1.357 176.416 174.990 0.115 0.000 1.409 366 C CA 0.614 59.672 59.018 0.066 0.000 2.007 366 C CB -3.363 24.409 27.740 0.054 0.000 1.264 366 C HN 1.880 nan 8.230 nan 0.000 0.777 367 S N -2.155 113.594 115.700 0.081 0.000 3.358 367 S HA -0.210 4.260 4.470 0.000 0.000 0.309 367 S C 0.280 174.918 174.600 0.064 0.000 1.247 367 S CA 1.262 59.502 58.200 0.067 0.000 0.961 367 S CB -1.070 62.177 63.200 0.079 0.000 1.074 367 S HN 1.024 nan 8.310 nan 0.000 0.625 368 S N 2.044 117.797 115.700 0.088 0.000 2.677 368 S HA 0.803 5.273 4.470 0.000 0.000 0.304 368 S C -0.247 174.377 174.600 0.040 0.000 1.108 368 S CA -0.794 57.472 58.200 0.109 0.000 0.944 368 S CB 1.636 64.973 63.200 0.228 0.000 1.127 368 S HN 0.641 nan 8.310 nan 0.000 0.511 369 N N -0.745 117.967 118.700 0.021 0.000 2.484 369 N HA 0.340 5.080 4.740 0.000 0.000 0.269 369 N C -1.624 173.835 175.510 -0.086 0.000 1.237 369 N CA -0.560 52.462 53.050 -0.047 0.000 0.838 369 N CB 0.968 39.416 38.487 -0.064 0.000 1.593 369 N HN 0.319 nan 8.380 nan 0.000 0.485 370 V N 0.610 120.442 119.914 -0.136 0.000 2.686 370 V HA 0.390 4.510 4.120 0.000 0.000 0.295 370 V C 0.522 176.487 176.094 -0.214 0.000 1.055 370 V CA 0.175 62.370 62.300 -0.175 0.000 1.050 370 V CB 0.975 32.691 31.823 -0.179 0.000 0.984 370 V HN 0.844 nan 8.190 nan 0.000 0.482 371 S N 2.731 118.211 115.700 -0.366 0.000 2.720 371 S HA 0.797 5.267 4.470 0.000 0.000 0.287 371 S C -1.351 173.069 174.600 -0.300 0.000 1.168 371 S CA -0.467 57.524 58.200 -0.349 0.000 0.832 371 S CB 2.064 65.026 63.200 -0.397 0.000 1.166 371 S HN 0.639 nan 8.310 nan 0.000 0.493 372 V N 1.097 120.948 119.914 -0.105 0.000 2.789 372 V HA 0.968 5.088 4.120 0.000 0.000 0.311 372 V C -0.299 175.789 176.094 -0.010 0.000 1.073 372 V CA 0.280 62.491 62.300 -0.149 0.000 0.921 372 V CB 1.234 32.800 31.823 -0.427 0.000 1.009 372 V HN 1.275 nan 8.190 nan 0.000 0.426 373 A N 4.809 127.519 122.820 -0.184 0.000 2.525 373 A HA 0.872 5.192 4.320 0.000 0.000 0.291 373 A C -1.234 175.985 177.584 -0.609 0.000 1.268 373 A CA -0.596 51.206 52.037 -0.392 0.000 0.712 373 A CB 1.749 20.297 19.000 -0.752 0.000 1.320 373 A HN 0.914 nan 8.150 nan 0.000 0.456 374 H N 0.432 119.171 119.070 -0.550 0.000 2.600 374 H HA 0.360 4.916 4.556 0.000 0.000 0.357 374 H C -1.048 173.982 175.328 -0.496 0.000 1.106 374 H CA -0.434 55.311 56.048 -0.506 0.000 1.193 374 H CB 1.866 31.282 29.762 -0.576 0.000 1.594 374 H HN 0.914 nan 8.280 nan 0.000 0.526 375 D N 1.136 121.444 120.400 -0.154 0.000 2.440 375 D HA 0.150 4.790 4.640 0.000 0.000 0.269 375 D C 1.384 177.776 176.300 0.152 0.000 1.249 375 D CA -0.339 53.646 54.000 -0.026 0.000 1.055 375 D CB 0.319 41.105 40.800 -0.025 0.000 1.104 375 D HN 0.440 nan 8.370 nan 0.000 0.561 376 A N -0.331 122.582 122.820 0.154 0.000 1.940 376 A HA -0.163 4.157 4.320 0.000 0.000 0.219 376 A C 2.169 179.832 177.584 0.132 0.000 1.176 376 A CA 2.003 54.129 52.037 0.149 0.000 0.631 376 A CB -1.056 17.991 19.000 0.078 0.000 0.814 376 A HN 0.475 nan 8.150 nan 0.000 0.446 377 S N -1.968 113.789 115.700 0.095 0.000 2.453 377 S HA 0.275 4.745 4.470 0.000 0.000 0.231 377 S C 1.535 176.187 174.600 0.087 0.000 1.005 377 S CA 1.158 59.401 58.200 0.071 0.000 0.949 377 S CB -0.049 63.179 63.200 0.047 0.000 0.774 377 S HN 1.686 nan 8.310 nan 0.000 0.510 378 G N 1.427 110.302 108.800 0.125 0.000 2.179 378 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 378 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 378 G C 0.042 175.054 174.900 0.187 0.000 0.990 378 G CA 0.026 45.208 45.100 0.137 0.000 0.646 378 G HN 0.489 nan 8.290 nan 0.000 0.517 379 K N 0.980 121.428 120.400 0.079 0.000 2.401 379 K HA 0.375 4.695 4.320 0.000 0.000 0.278 379 K C 0.712 177.217 176.600 -0.159 0.000 1.018 379 K CA -0.589 55.698 56.287 0.000 0.000 0.981 379 K CB 0.270 32.760 32.500 -0.017 0.000 0.933 379 K HN 0.275 nan 8.250 nan 0.000 0.477 380 R N 2.184 122.524 120.500 -0.267 0.000 2.449 380 R HA 0.063 4.403 4.340 0.000 0.000 0.296 380 R C -0.522 175.520 176.300 -0.429 0.000 1.047 380 R CA -0.104 55.670 56.100 -0.543 0.000 1.018 380 R CB 0.865 30.905 30.300 -0.432 0.000 0.962 380 R HN 0.362 nan 8.270 nan 0.000 0.428 381 V N 5.631 125.249 119.914 -0.494 0.000 2.525 381 V HA 0.345 4.465 4.120 0.000 0.000 0.299 381 V C -1.341 174.591 176.094 -0.271 0.000 1.034 381 V CA -0.769 61.356 62.300 -0.292 0.000 0.863 381 V CB 1.147 32.874 31.823 -0.158 0.000 0.999 381 V HN 0.600 nan 8.190 nan 0.000 0.423 382 Y N 7.596 127.885 120.300 -0.018 0.000 2.309 382 Y HA 0.662 5.212 4.550 0.000 0.000 0.327 382 Y C 0.109 176.058 175.900 0.082 0.000 1.172 382 Y CA 0.266 58.355 58.100 -0.018 0.000 1.280 382 Y CB 1.155 39.566 38.460 -0.082 0.000 1.234 382 Y HN 0.834 nan 8.280 nan 0.000 0.512 383 Y N 0.341 120.690 120.300 0.081 0.000 2.638 383 Y HA 0.654 5.204 4.550 -0.000 0.000 0.335 383 Y C -2.257 173.699 175.900 0.093 0.000 1.155 383 Y CA -1.973 56.162 58.100 0.058 0.000 1.046 383 Y CB 0.655 39.118 38.460 0.005 0.000 1.303 383 Y HN 0.448 nan 8.280 nan 0.000 0.460 384 L N 2.158 123.444 121.223 0.105 0.000 2.289 384 L HA 0.744 5.084 4.340 0.000 0.000 0.285 384 L C 0.055 177.115 176.870 0.318 0.000 1.049 384 L CA 0.387 55.292 54.840 0.108 0.000 0.804 384 L CB 1.438 43.600 42.059 0.172 0.000 1.195 384 L HN 1.027 nan 8.230 nan 0.000 0.428 385 T N 4.255 118.938 114.554 0.214 0.000 2.742 385 T HA 0.875 5.226 4.350 0.000 0.000 0.282 385 T C -1.118 173.673 174.700 0.151 0.000 1.025 385 T CA -0.597 61.696 62.100 0.322 0.000 1.020 385 T CB 1.143 70.181 68.868 0.283 0.000 1.317 385 T HN 0.835 nan 8.240 nan 0.000 0.538 386 R N 0.385 120.905 120.500 0.033 0.000 2.728 386 R HA 0.429 4.769 4.340 0.000 0.000 0.274 386 R C -1.552 174.572 176.300 -0.292 0.000 1.030 386 R CA -0.977 55.031 56.100 -0.153 0.000 0.876 386 R CB 0.358 30.481 30.300 -0.295 0.000 1.259 386 R HN 0.533 nan 8.270 nan 0.000 0.468 387 D N 1.622 121.854 120.400 -0.280 0.000 2.450 387 D HA 0.056 4.696 4.640 0.000 0.000 0.247 387 D C -1.430 174.507 176.300 -0.605 0.000 1.162 387 D CA -1.253 52.545 54.000 -0.336 0.000 0.879 387 D CB 1.304 41.986 40.800 -0.196 0.000 1.163 387 D HN 0.342 nan 8.370 nan 0.000 0.472 388 P HA 0.035 nan 4.420 nan 0.000 0.249 388 P C 1.126 178.106 177.300 -0.532 0.000 1.229 388 P CA 0.107 62.547 63.100 -1.101 0.000 0.788 388 P CB 0.297 31.229 31.700 -1.281 0.000 1.072 389 T N -0.284 114.078 114.554 -0.320 0.000 2.607 389 T HA -0.154 4.196 4.350 0.000 0.000 0.267 389 T C 1.710 176.343 174.700 -0.112 0.000 1.049 389 T CA 2.470 64.476 62.100 -0.155 0.000 1.162 389 T CB -1.247 67.571 68.868 -0.082 0.000 0.863 389 T HN 0.192 nan 8.240 nan 0.000 0.424 390 T N 2.290 116.778 114.554 -0.109 0.000 2.674 390 T HA -0.057 4.293 4.350 0.000 0.000 0.265 390 T C -0.492 174.154 174.700 -0.089 0.000 1.039 390 T CA 1.275 63.330 62.100 -0.076 0.000 1.150 390 T CB -1.326 67.527 68.868 -0.026 0.000 0.864 390 T HN 0.331 nan 8.240 nan 0.000 0.427 391 P HA -0.031 nan 4.420 nan 0.000 0.216 391 P C 1.478 178.808 177.300 0.051 0.000 1.153 391 P CA 0.987 64.079 63.100 -0.013 0.000 0.858 391 P CB -0.192 31.459 31.700 -0.082 0.000 0.789 392 L N -1.662 119.547 121.223 -0.024 0.000 2.109 392 L HA -0.082 4.258 4.340 0.000 0.000 0.207 392 L C 2.444 179.355 176.870 0.068 0.000 1.086 392 L CA 1.245 56.105 54.840 0.034 0.000 0.760 392 L CB -1.035 41.009 42.059 -0.026 0.000 0.910 392 L HN -0.052 nan 8.230 nan 0.000 0.437 393 A N 0.350 123.194 122.820 0.041 0.000 1.898 393 A HA -0.184 4.136 4.320 0.000 0.000 0.216 393 A C 2.380 180.031 177.584 0.112 0.000 1.181 393 A CA 1.339 53.418 52.037 0.070 0.000 0.620 393 A CB -0.400 18.612 19.000 0.020 0.000 0.819 393 A HN 0.305 nan 8.150 nan 0.000 0.442 394 R N -0.536 120.001 120.500 0.063 0.000 2.092 394 R HA -0.019 4.321 4.340 0.000 0.000 0.231 394 R C 2.443 178.897 176.300 0.257 0.000 1.119 394 R CA 1.042 57.201 56.100 0.098 0.000 0.970 394 R CB -0.429 29.869 30.300 -0.002 0.000 0.864 394 R HN 0.507 nan 8.270 nan 0.000 0.440 395 A N 1.435 124.429 122.820 0.290 0.000 1.902 395 A HA -0.120 4.200 4.320 0.000 0.000 0.217 395 A C 2.386 180.216 177.584 0.409 0.000 1.181 395 A CA 1.665 53.992 52.037 0.482 0.000 0.623 395 A CB -0.599 18.703 19.000 0.502 0.000 0.818 395 A HN 0.384 nan 8.150 nan 0.000 0.443 396 A N -1.293 121.673 122.820 0.244 0.000 1.902 396 A HA -0.202 4.118 4.320 0.000 0.000 0.217 396 A C 2.108 179.803 177.584 0.186 0.000 1.181 396 A CA 1.448 53.585 52.037 0.167 0.000 0.623 396 A CB -0.889 18.195 19.000 0.142 0.000 0.818 396 A HN 0.829 nan 8.150 nan 0.000 0.443 397 W N 0.880 122.231 121.300 0.086 0.000 2.355 397 W HA -0.152 4.508 4.660 0.000 0.000 0.309 397 W C 1.748 178.321 176.519 0.090 0.000 1.206 397 W CA 1.980 59.361 57.345 0.060 0.000 1.284 397 W CB -0.375 29.100 29.460 0.025 0.000 1.145 397 W HN 0.546 nan 8.180 nan 0.000 0.502 398 E N -0.845 119.617 120.200 0.437 0.000 2.338 398 E HA -0.138 4.212 4.350 0.000 0.000 0.197 398 E C 2.005 178.801 176.600 0.327 0.000 1.007 398 E CA 1.557 58.200 56.400 0.405 0.000 0.849 398 E CB -0.111 29.887 29.700 0.496 0.000 0.774 398 E HN 0.074 nan 8.360 nan 0.000 0.506 399 T N 0.161 114.883 114.554 0.281 0.000 2.821 399 T HA -0.103 4.247 4.350 0.000 0.000 0.267 399 T C 1.771 176.463 174.700 -0.014 0.000 1.046 399 T CA 1.282 63.469 62.100 0.145 0.000 1.139 399 T CB 0.011 68.979 68.868 0.167 0.000 0.871 399 T HN 0.222 nan 8.240 nan 0.000 0.454 400 A N 0.277 123.046 122.820 -0.086 0.000 2.220 400 A HA 0.299 4.619 4.320 0.000 0.000 0.211 400 A C 0.964 178.414 177.584 -0.224 0.000 1.176 400 A CA 0.029 51.957 52.037 -0.182 0.000 0.834 400 A CB 0.397 19.247 19.000 -0.251 0.000 0.868 400 A HN 0.129 nan 8.150 nan 0.000 0.488 401 R N 0.034 120.424 120.500 -0.183 0.000 2.621 401 R HA 0.367 4.707 4.340 0.000 0.000 0.284 401 R C -1.682 174.577 176.300 -0.069 0.000 0.998 401 R CA -0.539 55.485 56.100 -0.128 0.000 0.895 401 R CB 0.974 31.274 30.300 0.000 0.000 1.195 401 R HN 0.477 nan 8.270 nan 0.000 0.450 402 H N 0.698 119.842 119.070 0.124 0.000 2.690 402 H HA 0.202 4.758 4.556 0.000 0.000 0.314 402 H C 0.530 175.932 175.328 0.123 0.000 1.069 402 H CA 0.356 56.479 56.048 0.124 0.000 1.436 402 H CB 0.967 30.775 29.762 0.076 0.000 1.462 402 H HN 0.536 nan 8.280 nan 0.000 0.511 403 T N 0.194 114.883 114.554 0.226 0.000 2.932 403 T HA 0.259 4.609 4.350 0.000 0.000 0.289 403 T C -1.631 173.102 174.700 0.056 0.000 1.039 403 T CA -2.109 60.073 62.100 0.136 0.000 1.024 403 T CB 1.656 70.604 68.868 0.134 0.000 1.090 403 T HN 0.270 nan 8.240 nan 0.000 0.496 404 P HA 0.119 nan 4.420 nan 0.000 0.217 404 P C -0.113 177.164 177.300 -0.039 0.000 1.150 404 P CA 0.340 63.408 63.100 -0.053 0.000 0.832 404 P CB 0.065 31.729 31.700 -0.060 0.000 0.787 405 V N 1.525 121.419 119.914 -0.034 0.000 2.448 405 V HA 0.221 4.341 4.120 0.000 0.000 0.295 405 V C -0.099 175.953 176.094 -0.069 0.000 1.025 405 V CA -0.828 61.440 62.300 -0.055 0.000 0.859 405 V CB 1.480 33.270 31.823 -0.055 0.000 0.988 405 V HN 0.009 nan 8.190 nan 0.000 0.431 406 N N 3.170 121.779 118.700 -0.151 0.000 2.602 406 N HA 0.066 4.806 4.740 0.000 0.000 0.238 406 N C 1.355 176.640 175.510 -0.375 0.000 1.084 406 N CA 0.149 53.027 53.050 -0.287 0.000 0.952 406 N CB 1.635 39.795 38.487 -0.544 0.000 1.244 406 N HN 0.832 nan 8.380 nan 0.000 0.512 407 S N 2.155 117.756 115.700 -0.165 0.000 2.399 407 S HA -0.116 4.354 4.470 0.000 0.000 0.231 407 S C 1.855 176.409 174.600 -0.077 0.000 1.022 407 S CA 0.188 58.334 58.200 -0.091 0.000 0.983 407 S CB -0.407 62.791 63.200 -0.004 0.000 0.803 407 S HN 0.791 nan 8.310 nan 0.000 0.480 408 W N 1.278 122.489 121.300 -0.149 0.000 2.342 408 W HA -0.063 4.597 4.660 0.000 0.000 0.297 408 W C 1.697 178.135 176.519 -0.134 0.000 1.213 408 W CA 0.540 57.749 57.345 -0.227 0.000 1.251 408 W CB -1.027 27.891 29.460 -0.902 0.000 1.136 408 W HN 0.365 nan 8.180 nan 0.000 0.526 409 L N 2.753 123.397 121.223 -0.965 0.000 2.044 409 L HA 0.177 4.517 4.340 0.000 0.000 0.205 409 L C 2.725 179.407 176.870 -0.313 0.000 1.075 409 L CA 2.822 57.150 54.840 -0.854 0.000 0.747 409 L CB -1.391 39.870 42.059 -1.331 0.000 0.903 409 L HN 0.045 nan 8.230 nan 0.000 0.435 410 G N -0.600 108.042 108.800 -0.264 0.000 2.440 410 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 410 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 410 G C 1.458 176.362 174.900 0.007 0.000 1.154 410 G CA 0.830 45.855 45.100 -0.125 0.000 0.767 410 G HN 0.442 nan 8.290 nan 0.000 0.552 411 N N 0.577 119.343 118.700 0.110 0.000 2.166 411 N HA -0.029 4.711 4.740 0.000 0.000 0.186 411 N C 2.235 177.884 175.510 0.231 0.000 1.019 411 N CA 0.721 53.959 53.050 0.314 0.000 0.856 411 N CB -0.192 38.559 38.487 0.440 0.000 0.993 411 N HN 0.351 nan 8.380 nan 0.000 0.426 412 I N 0.838 121.504 120.570 0.160 0.000 2.252 412 I HA -0.202 3.968 4.170 0.000 0.000 0.245 412 I C 1.986 178.152 176.117 0.083 0.000 1.102 412 I CA 0.778 62.154 61.300 0.128 0.000 1.385 412 I CB -0.109 38.038 38.000 0.245 0.000 1.064 412 I HN 0.031 nan 8.210 nan 0.000 0.414 413 I N -0.126 120.494 120.570 0.084 0.000 2.142 413 I HA -0.299 3.871 4.170 0.000 0.000 0.240 413 I C 2.486 178.697 176.117 0.156 0.000 1.078 413 I CA 1.261 62.636 61.300 0.125 0.000 1.343 413 I CB -0.262 37.789 38.000 0.084 0.000 1.046 413 I HN 0.197 nan 8.210 nan 0.000 0.405 414 M N -0.619 118.986 119.600 0.008 0.000 2.200 414 M HA -0.120 4.360 4.480 0.000 0.000 0.265 414 M C 1.049 177.123 176.300 -0.375 0.000 1.066 414 M CA 1.767 56.952 55.300 -0.192 0.000 1.127 414 M CB -0.758 31.610 32.600 -0.385 0.000 1.379 414 M HN 0.208 nan 8.290 nan 0.000 0.420 415 Y N -0.752 119.555 120.300 0.012 0.000 2.734 415 Y HA 0.497 5.047 4.550 0.000 0.000 0.278 415 Y C 1.733 177.388 175.900 -0.409 0.000 1.108 415 Y CA -0.335 57.663 58.100 -0.171 0.000 1.211 415 Y CB -0.940 37.398 38.460 -0.203 0.000 1.182 415 Y HN 0.142 nan 8.280 nan 0.000 0.547 416 A N 1.088 123.700 122.820 -0.346 0.000 1.927 416 A HA -0.171 4.149 4.320 0.000 0.000 0.220 416 A C -0.409 176.897 177.584 -0.463 0.000 1.185 416 A CA 1.730 53.531 52.037 -0.394 0.000 0.639 416 A CB -1.386 17.379 19.000 -0.392 0.000 0.820 416 A HN 0.287 nan 8.150 nan 0.000 0.451 417 P HA 0.033 nan 4.420 nan 0.000 0.237 417 P C 0.591 177.629 177.300 -0.437 0.000 1.178 417 P CA 1.113 63.942 63.100 -0.451 0.000 0.766 417 P CB -0.508 30.941 31.700 -0.419 0.000 0.876 418 T N -2.497 111.806 114.554 -0.418 0.000 2.898 418 T HA 0.106 4.456 4.350 0.000 0.000 0.301 418 T C 1.138 175.453 174.700 -0.642 0.000 1.049 418 T CA -0.637 61.174 62.100 -0.481 0.000 1.095 418 T CB 0.598 69.012 68.868 -0.757 0.000 0.976 418 T HN -0.173 nan 8.240 nan 0.000 0.539 419 L N 2.486 123.240 121.223 -0.783 0.000 2.042 419 L HA -0.002 4.338 4.340 0.000 0.000 0.210 419 L C 2.382 178.940 176.870 -0.520 0.000 1.076 419 L CA 1.798 56.125 54.840 -0.855 0.000 0.749 419 L CB -0.928 40.508 42.059 -1.038 0.000 0.893 419 L HN 0.930 nan 8.230 nan 0.000 0.432 420 W N -0.792 120.309 121.300 -0.332 0.000 2.409 420 W HA 0.059 4.719 4.660 0.000 0.000 0.299 420 W C 2.040 178.440 176.519 -0.199 0.000 1.203 420 W CA 0.800 57.989 57.345 -0.261 0.000 1.298 420 W CB -1.445 27.895 29.460 -0.201 0.000 1.127 420 W HN 0.301 nan 8.180 nan 0.000 0.528 421 A N 1.813 124.154 122.820 -0.798 0.000 1.930 421 A HA -0.129 4.191 4.320 0.000 0.000 0.217 421 A C 2.250 179.698 177.584 -0.226 0.000 1.175 421 A CA 1.766 53.517 52.037 -0.477 0.000 0.627 421 A CB -0.733 17.843 19.000 -0.707 0.000 0.815 421 A HN 0.324 nan 8.150 nan 0.000 0.443 422 R N -1.353 118.942 120.500 -0.341 0.000 2.057 422 R HA 0.036 4.376 4.340 0.000 0.000 0.229 422 R C 2.393 178.558 176.300 -0.225 0.000 1.136 422 R CA 1.529 57.467 56.100 -0.269 0.000 0.952 422 R CB -0.381 29.634 30.300 -0.475 0.000 0.848 422 R HN 0.652 nan 8.270 nan 0.000 0.430 423 M N 0.310 119.630 119.600 -0.466 0.000 2.156 423 M HA -0.084 4.396 4.480 0.000 0.000 0.264 423 M C 1.586 177.774 176.300 -0.186 0.000 1.067 423 M CA 1.813 56.874 55.300 -0.399 0.000 1.131 423 M CB 0.211 32.528 32.600 -0.472 0.000 1.368 423 M HN 0.084 nan 8.290 nan 0.000 0.416 424 I N -0.613 119.717 120.570 -0.399 0.000 2.962 424 I HA -0.112 4.058 4.170 0.000 0.000 0.246 424 I C 2.111 178.081 176.117 -0.246 0.000 1.091 424 I CA 0.256 61.088 61.300 -0.780 0.000 1.469 424 I CB -0.445 37.077 38.000 -0.796 0.000 1.324 424 I HN 0.202 nan 8.210 nan 0.000 0.461 425 L N 0.303 121.560 121.223 0.057 0.000 1.989 425 L HA -0.242 4.098 4.340 0.000 0.000 0.211 425 L C 2.706 179.883 176.870 0.510 0.000 1.071 425 L CA 1.755 56.818 54.840 0.372 0.000 0.749 425 L CB -0.553 41.756 42.059 0.417 0.000 0.890 425 L HN 0.297 nan 8.230 nan 0.000 0.431 426 M N -0.857 119.007 119.600 0.440 0.000 2.086 426 M HA -0.182 4.298 4.480 0.000 0.000 0.261 426 M C 2.346 179.149 176.300 0.837 0.000 1.067 426 M CA 2.130 57.800 55.300 0.617 0.000 1.116 426 M CB -0.687 32.088 32.600 0.292 0.000 1.348 426 M HN 0.276 nan 8.290 nan 0.000 0.407 427 T N -1.289 113.724 114.554 0.764 0.000 2.652 427 T HA -0.234 4.116 4.350 0.000 0.000 0.267 427 T C 1.660 176.649 174.700 0.482 0.000 1.039 427 T CA 1.974 64.482 62.100 0.679 0.000 1.153 427 T CB -0.612 68.697 68.868 0.734 0.000 0.863 427 T HN 0.461 nan 8.240 nan 0.000 0.428 428 H N 0.456 119.702 119.070 0.293 0.000 2.290 428 H HA -0.046 4.510 4.556 0.000 0.000 0.298 428 H C 1.836 177.016 175.328 -0.247 0.000 1.087 428 H CA 1.725 57.801 56.048 0.046 0.000 1.291 428 H CB -0.519 29.151 29.762 -0.153 0.000 1.369 428 H HN 0.353 nan 8.280 nan 0.000 0.492 429 F N -1.071 118.830 119.950 -0.081 0.000 2.206 429 F HA -0.040 4.488 4.527 0.000 0.000 0.298 429 F C 2.083 177.688 175.800 -0.325 0.000 1.090 429 F CA 0.676 58.380 58.000 -0.494 0.000 1.323 429 F CB -0.592 37.683 39.000 -1.209 0.000 1.028 429 F HN 0.143 nan 8.300 nan 0.000 0.492 430 F N -0.409 119.624 119.950 0.138 0.000 2.234 430 F HA -0.203 4.324 4.527 0.000 0.000 0.299 430 F C 2.758 178.581 175.800 0.038 0.000 1.087 430 F CA 1.545 59.647 58.000 0.169 0.000 1.340 430 F CB -0.936 38.281 39.000 0.361 0.000 1.031 430 F HN -0.070 nan 8.300 nan 0.000 0.500 431 S N 0.429 116.194 115.700 0.108 0.000 2.356 431 S HA -0.180 4.290 4.470 0.000 0.000 0.223 431 S C 2.135 176.680 174.600 -0.091 0.000 1.032 431 S CA 1.476 59.667 58.200 -0.014 0.000 1.005 431 S CB -0.482 62.690 63.200 -0.047 0.000 0.867 431 S HN 0.333 nan 8.310 nan 0.000 0.449 432 I N 1.243 121.688 120.570 -0.208 0.000 2.179 432 I HA -0.175 3.995 4.170 0.000 0.000 0.242 432 I C 2.271 178.333 176.117 -0.091 0.000 1.088 432 I CA 1.163 62.340 61.300 -0.206 0.000 1.357 432 I CB -0.391 37.403 38.000 -0.343 0.000 1.051 432 I HN 0.317 nan 8.210 nan 0.000 0.409 433 L N 0.076 121.250 121.223 -0.083 0.000 2.046 433 L HA -0.230 4.110 4.340 0.000 0.000 0.208 433 L C 2.552 179.429 176.870 0.012 0.000 1.077 433 L CA 1.276 56.097 54.840 -0.032 0.000 0.747 433 L CB -0.563 41.440 42.059 -0.093 0.000 0.896 433 L HN 0.264 nan 8.230 nan 0.000 0.432 434 L N -0.184 121.058 121.223 0.032 0.000 1.994 434 L HA -0.213 4.127 4.340 0.000 0.000 0.208 434 L C 2.869 179.751 176.870 0.021 0.000 1.071 434 L CA 1.394 56.263 54.840 0.050 0.000 0.745 434 L CB -0.650 41.446 42.059 0.060 0.000 0.892 434 L HN 0.237 nan 8.230 nan 0.000 0.431 435 A N -1.148 121.670 122.820 -0.002 0.000 2.024 435 A HA -0.203 4.117 4.320 0.000 0.000 0.220 435 A C 2.031 179.616 177.584 0.001 0.000 1.164 435 A CA 1.430 53.461 52.037 -0.010 0.000 0.643 435 A CB -0.230 18.751 19.000 -0.031 0.000 0.806 435 A HN 0.470 nan 8.150 nan 0.000 0.451 436 Q N -0.977 118.828 119.800 0.009 0.000 2.282 436 Q HA 0.113 4.453 4.340 0.000 0.000 0.206 436 Q C -0.524 175.493 176.000 0.029 0.000 0.878 436 Q CA 0.299 56.115 55.803 0.022 0.000 0.944 436 Q CB 0.167 28.926 28.738 0.036 0.000 1.100 436 Q HN 0.787 nan 8.270 nan 0.000 0.509 437 E N 0.799 121.017 120.200 0.031 0.000 2.297 437 E HA -0.248 4.102 4.350 0.000 0.000 0.228 437 E C -0.229 176.398 176.600 0.044 0.000 1.213 437 E CA 0.297 56.720 56.400 0.038 0.000 0.712 437 E CB -1.113 28.606 29.700 0.032 0.000 1.202 437 E HN 0.417 nan 8.360 nan 0.000 0.376 438 Q N -0.442 119.387 119.800 0.048 0.000 2.157 438 Q HA 0.218 4.558 4.340 0.000 0.000 0.229 438 Q C 1.610 177.648 176.000 0.063 0.000 0.827 438 Q CA -0.262 55.575 55.803 0.056 0.000 1.055 438 Q CB 0.516 29.292 28.738 0.064 0.000 1.157 438 Q HN 0.386 nan 8.270 nan 0.000 0.482 439 L N 1.396 122.659 121.223 0.066 0.000 2.079 439 L HA -0.213 4.127 4.340 0.000 0.000 0.210 439 L C 2.419 179.346 176.870 0.095 0.000 1.081 439 L CA 1.302 56.191 54.840 0.082 0.000 0.752 439 L CB -0.205 41.932 42.059 0.130 0.000 0.896 439 L HN 0.364 nan 8.230 nan 0.000 0.433 440 E N 0.742 120.992 120.200 0.083 0.000 2.481 440 E HA -0.120 4.230 4.350 0.000 0.000 0.195 440 E C 0.696 177.338 176.600 0.070 0.000 1.047 440 E CA 0.210 56.657 56.400 0.077 0.000 0.867 440 E CB -0.133 29.607 29.700 0.065 0.000 0.858 440 E HN 0.293 nan 8.360 nan 0.000 0.513 441 K N 1.585 122.027 120.400 0.069 0.000 2.349 441 K HA 0.322 4.642 4.320 0.000 0.000 0.288 441 K C -0.500 176.143 176.600 0.071 0.000 1.058 441 K CA -0.042 56.283 56.287 0.064 0.000 0.953 441 K CB 0.675 33.210 32.500 0.059 0.000 0.997 441 K HN 0.086 nan 8.250 nan 0.000 0.477 442 A N 5.404 128.263 122.820 0.066 0.000 2.488 442 A HA 0.264 4.584 4.320 0.000 0.000 0.249 442 A C -0.455 177.165 177.584 0.059 0.000 1.083 442 A CA -0.064 52.013 52.037 0.068 0.000 0.768 442 A CB 0.044 19.090 19.000 0.077 0.000 1.017 442 A HN 0.757 nan 8.150 nan 0.000 0.496 443 L N 2.107 123.352 121.223 0.038 0.000 2.354 443 L HA 0.398 4.738 4.340 0.000 0.000 0.269 443 L C -0.751 176.109 176.870 -0.016 0.000 1.005 443 L CA -1.037 53.807 54.840 0.007 0.000 0.819 443 L CB 2.038 44.078 42.059 -0.032 0.000 1.311 443 L HN 0.567 nan 8.230 nan 0.000 0.423 444 D N 1.266 121.661 120.400 -0.010 0.000 2.256 444 D HA 0.449 5.089 4.640 0.000 0.000 0.250 444 D C -0.437 175.812 176.300 -0.084 0.000 1.093 444 D CA -0.025 53.976 54.000 0.002 0.000 0.882 444 D CB 1.545 42.371 40.800 0.043 0.000 1.185 444 D HN 0.606 nan 8.370 nan 0.000 0.437 445 C N 0.470 119.722 119.300 -0.080 0.000 3.236 445 C HA 0.673 5.133 4.460 0.000 0.000 0.312 445 C C -0.967 173.986 174.990 -0.061 0.000 1.374 445 C CA -0.856 58.082 59.018 -0.133 0.000 1.455 445 C CB 1.470 29.070 27.740 -0.233 0.000 1.834 445 C HN 0.512 nan 8.230 nan 0.000 0.460 446 Q N 0.505 120.264 119.800 -0.067 0.000 2.337 446 Q HA 0.760 5.100 4.340 0.000 0.000 0.266 446 Q C -1.394 174.572 176.000 -0.056 0.000 1.023 446 Q CA -0.376 55.418 55.803 -0.014 0.000 0.829 446 Q CB 2.402 31.141 28.738 0.002 0.000 1.306 446 Q HN 0.723 nan 8.270 nan 0.000 0.449 447 I N 2.601 123.145 120.570 -0.044 0.000 2.468 447 I HA 0.188 4.358 4.170 0.000 0.000 0.285 447 I C -1.050 175.079 176.117 0.020 0.000 1.039 447 I CA -0.741 60.438 61.300 -0.203 0.000 1.074 447 I CB 1.139 38.714 38.000 -0.709 0.000 1.228 447 I HN 0.625 nan 8.210 nan 0.000 0.436 448 Y N 5.180 125.523 120.300 0.070 0.000 3.225 448 Y HA -0.258 4.292 4.550 0.000 0.000 0.211 448 Y C 1.524 177.404 175.900 -0.033 0.000 1.223 448 Y CA 1.079 59.209 58.100 0.049 0.000 1.284 448 Y CB -2.013 36.479 38.460 0.054 0.000 1.367 448 Y HN 0.993 nan 8.280 nan 0.000 0.566 449 G N -2.146 106.749 108.800 0.159 0.000 2.267 449 G HA2 -0.059 3.901 3.960 0.000 0.000 0.257 449 G HA3 -0.059 3.901 3.960 0.000 0.000 0.257 449 G C 0.498 175.452 174.900 0.089 0.000 0.998 449 G CA 0.236 45.395 45.100 0.098 0.000 0.620 449 G HN 1.578 nan 8.290 nan 0.000 0.529 450 A N -0.515 122.379 122.820 0.123 0.000 2.316 450 A HA 0.625 4.945 4.320 0.000 0.000 0.284 450 A C 0.687 178.200 177.584 -0.119 0.000 1.115 450 A CA 0.449 52.460 52.037 -0.043 0.000 0.812 450 A CB 0.914 19.880 19.000 -0.057 0.000 1.064 450 A HN 1.480 nan 8.150 nan 0.000 0.489 451 C N 2.638 121.782 119.300 -0.259 0.000 2.369 451 C HA 0.724 5.184 4.460 0.000 0.000 0.358 451 C C -1.042 173.665 174.990 -0.472 0.000 1.274 451 C CA -0.372 58.545 59.018 -0.168 0.000 1.935 451 C CB -1.464 26.291 27.740 0.024 0.000 2.431 451 C HN 0.637 nan 8.230 nan 0.000 0.545 452 Y N 2.929 123.074 120.300 -0.258 0.000 2.462 452 Y HA 0.432 4.982 4.550 0.000 0.000 0.346 452 Y C 0.391 176.191 175.900 -0.166 0.000 0.976 452 Y CA -0.396 57.501 58.100 -0.339 0.000 1.044 452 Y CB 1.814 40.012 38.460 -0.436 0.000 1.230 452 Y HN 0.567 nan 8.280 nan 0.000 0.455 453 S N 4.064 119.779 115.700 0.025 0.000 2.410 453 S HA 0.668 5.138 4.470 0.000 0.000 0.304 453 S C -0.835 173.819 174.600 0.091 0.000 1.095 453 S CA -0.340 57.922 58.200 0.104 0.000 1.089 453 S CB -0.429 62.880 63.200 0.183 0.000 0.968 453 S HN 0.529 nan 8.310 nan 0.000 0.480 454 I N 3.908 124.515 120.570 0.063 0.000 2.498 454 I HA 0.345 4.515 4.170 0.000 0.000 0.290 454 I C -0.069 176.085 176.117 0.062 0.000 1.032 454 I CA -0.649 60.695 61.300 0.073 0.000 1.073 454 I CB 2.119 40.152 38.000 0.055 0.000 1.251 454 I HN 0.520 nan 8.210 nan 0.000 0.426 455 E N 7.125 127.377 120.200 0.087 0.000 2.223 455 E HA 0.153 4.503 4.350 0.000 0.000 0.282 455 E C -1.731 174.940 176.600 0.118 0.000 1.046 455 E CA -1.554 54.901 56.400 0.093 0.000 0.857 455 E CB 1.171 30.926 29.700 0.092 0.000 1.055 455 E HN 0.323 nan 8.360 nan 0.000 0.409 456 P HA -0.176 nan 4.420 nan 0.000 0.218 456 P C 0.963 178.447 177.300 0.308 0.000 1.146 456 P CA 1.036 64.247 63.100 0.184 0.000 0.813 456 P CB 0.217 31.959 31.700 0.070 0.000 0.778 457 L N -0.754 120.614 121.223 0.241 0.000 2.275 457 L HA -0.126 4.214 4.340 0.000 0.000 0.215 457 L C 1.401 178.380 176.870 0.182 0.000 1.119 457 L CA 1.182 56.169 54.840 0.246 0.000 0.790 457 L CB -0.693 41.469 42.059 0.172 0.000 0.919 457 L HN -0.027 nan 8.230 nan 0.000 0.443 458 D N -0.250 120.241 120.400 0.153 0.000 2.349 458 D HA -0.010 4.630 4.640 0.000 0.000 0.224 458 D C 2.255 178.626 176.300 0.118 0.000 1.029 458 D CA 0.361 54.424 54.000 0.105 0.000 0.879 458 D CB 0.251 41.100 40.800 0.081 0.000 0.906 458 D HN 0.303 nan 8.370 nan 0.000 0.528 459 L N 1.002 122.341 121.223 0.193 0.000 2.043 459 L HA -0.173 4.167 4.340 0.000 0.000 0.212 459 L C -0.444 176.533 176.870 0.178 0.000 1.075 459 L CA 1.596 56.565 54.840 0.216 0.000 0.752 459 L CB -1.472 40.789 42.059 0.337 0.000 0.891 459 L HN 0.066 nan 8.230 nan 0.000 0.432 460 P HA -0.183 nan 4.420 nan 0.000 0.215 460 P C 1.366 178.717 177.300 0.085 0.000 1.153 460 P CA 1.257 64.391 63.100 0.056 0.000 0.853 460 P CB 0.045 31.598 31.700 -0.246 0.000 0.788 461 Q N -0.737 119.053 119.800 -0.018 0.000 2.046 461 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 461 Q C 2.216 178.200 176.000 -0.026 0.000 0.975 461 Q CA 1.278 57.054 55.803 -0.044 0.000 0.836 461 Q CB -0.957 27.741 28.738 -0.067 0.000 0.896 461 Q HN 0.236 nan 8.270 nan 0.000 0.428 462 I N 0.151 120.716 120.570 -0.009 0.000 2.127 462 I HA -0.295 3.875 4.170 0.000 0.000 0.241 462 I C 2.050 178.177 176.117 0.016 0.000 1.075 462 I CA 1.254 62.526 61.300 -0.048 0.000 1.334 462 I CB -0.283 37.739 38.000 0.036 0.000 1.040 462 I HN 0.189 nan 8.210 nan 0.000 0.405 463 I N 0.331 120.973 120.570 0.120 0.000 2.179 463 I HA -0.311 3.860 4.170 0.000 0.000 0.242 463 I C 2.651 178.780 176.117 0.019 0.000 1.088 463 I CA 1.519 62.901 61.300 0.136 0.000 1.357 463 I CB -0.455 37.624 38.000 0.131 0.000 1.051 463 I HN 0.303 nan 8.210 nan 0.000 0.409 464 E N 1.031 121.272 120.200 0.067 0.000 2.058 464 E HA -0.256 4.094 4.350 0.000 0.000 0.194 464 E C 2.426 179.007 176.600 -0.032 0.000 0.997 464 E CA 1.179 57.601 56.400 0.036 0.000 0.801 464 E CB 0.089 29.869 29.700 0.134 0.000 0.746 464 E HN 0.270 nan 8.360 nan 0.000 0.450 465 R N 0.218 120.683 120.500 -0.059 0.000 2.081 465 R HA -0.112 4.228 4.340 0.000 0.000 0.235 465 R C 2.507 178.725 176.300 -0.136 0.000 1.131 465 R CA 0.978 57.015 56.100 -0.104 0.000 0.960 465 R CB -0.630 29.576 30.300 -0.158 0.000 0.856 465 R HN 0.358 nan 8.270 nan 0.000 0.436 466 L N -0.797 120.320 121.223 -0.177 0.000 2.068 466 L HA -0.091 4.249 4.340 0.000 0.000 0.204 466 L C 2.021 178.607 176.870 -0.473 0.000 1.076 466 L CA 1.167 55.799 54.840 -0.347 0.000 0.753 466 L CB -0.477 41.301 42.059 -0.468 0.000 0.910 466 L HN 0.270 nan 8.230 nan 0.000 0.439 467 H N -0.715 118.273 119.070 -0.136 0.000 2.750 467 H HA 0.295 4.851 4.556 0.000 0.000 0.263 467 H C 0.988 176.225 175.328 -0.151 0.000 0.964 467 H CA 0.754 56.711 56.048 -0.152 0.000 1.205 467 H CB 0.958 30.603 29.762 -0.196 0.000 1.454 467 H HN 0.326 nan 8.280 nan 0.000 0.503 468 G N 0.924 109.694 108.800 -0.050 0.000 2.746 468 G HA2 -0.233 3.727 3.960 0.000 0.000 0.685 468 G HA3 -0.233 3.727 3.960 0.000 0.000 0.685 468 G C 0.661 175.500 174.900 -0.101 0.000 1.350 468 G CA -0.161 44.910 45.100 -0.049 0.000 0.837 468 G HN 0.215 nan 8.290 nan 0.000 0.564 469 L N 1.067 122.295 121.223 0.008 0.000 2.191 469 L HA -0.082 4.258 4.340 0.000 0.000 0.212 469 L C 3.245 180.135 176.870 0.034 0.000 1.103 469 L CA 2.181 57.093 54.840 0.120 0.000 0.769 469 L CB -0.506 41.698 42.059 0.241 0.000 0.908 469 L HN 0.961 nan 8.230 nan 0.000 0.438 470 S N 0.317 116.001 115.700 -0.027 0.000 2.420 470 S HA -0.245 4.225 4.470 0.000 0.000 0.237 470 S C 2.162 176.684 174.600 -0.132 0.000 1.023 470 S CA 0.954 59.126 58.200 -0.048 0.000 0.991 470 S CB -0.438 62.728 63.200 -0.056 0.000 0.792 470 S HN 0.380 nan 8.310 nan 0.000 0.488 471 A N 0.864 123.517 122.820 -0.278 0.000 1.978 471 A HA 0.073 4.393 4.320 0.000 0.000 0.220 471 A C 1.644 179.040 177.584 -0.313 0.000 1.170 471 A CA 1.377 53.169 52.037 -0.409 0.000 0.636 471 A CB -0.921 17.713 19.000 -0.610 0.000 0.810 471 A HN 0.627 nan 8.150 nan 0.000 0.448 472 F N -0.143 119.818 119.950 0.018 0.000 2.797 472 F HA 0.145 4.672 4.527 -0.000 0.000 0.302 472 F C 1.504 177.349 175.800 0.074 0.000 1.130 472 F CA 0.657 58.695 58.000 0.063 0.000 1.387 472 F CB 0.082 39.151 39.000 0.115 0.000 1.107 472 F HN 0.121 nan 8.300 nan 0.000 0.577 473 S N -0.800 114.999 115.700 0.164 0.000 2.847 473 S HA 0.296 4.766 4.470 0.000 0.000 0.254 473 S C 0.311 174.983 174.600 0.119 0.000 1.039 473 S CA -0.349 57.941 58.200 0.149 0.000 1.113 473 S CB 0.160 63.438 63.200 0.130 0.000 1.092 473 S HN 0.007 nan 8.310 nan 0.000 0.620 474 L N 3.625 124.838 121.223 -0.017 0.000 2.485 474 L HA 0.346 4.686 4.340 0.000 0.000 0.275 474 L C 0.549 177.335 176.870 -0.139 0.000 1.207 474 L CA 0.374 55.089 54.840 -0.208 0.000 0.855 474 L CB -0.017 41.757 42.059 -0.474 0.000 1.114 474 L HN 0.560 nan 8.230 nan 0.000 0.485 475 H N -1.428 117.421 119.070 -0.369 0.000 2.905 475 H HA 0.339 4.895 4.556 0.000 0.000 0.280 475 H C -0.246 174.924 175.328 -0.263 0.000 1.445 475 H CA -0.794 55.115 56.048 -0.232 0.000 1.165 475 H CB 0.952 30.695 29.762 -0.030 0.000 1.857 475 H HN 0.369 nan 8.280 nan 0.000 0.567 476 S N -0.246 115.415 115.700 -0.065 0.000 3.484 476 S HA -0.236 4.234 4.470 0.000 0.000 0.384 476 S C -0.667 173.910 174.600 -0.039 0.000 0.932 476 S CA 0.519 58.693 58.200 -0.044 0.000 1.293 476 S CB -2.293 60.789 63.200 -0.197 0.000 0.919 476 S HN 0.490 nan 8.310 nan 0.000 0.540 477 Y N 1.703 122.028 120.300 0.041 0.000 2.330 477 Y HA 0.277 4.827 4.550 0.000 0.000 0.341 477 Y C 1.395 177.339 175.900 0.073 0.000 1.278 477 Y CA 0.484 58.620 58.100 0.060 0.000 1.453 477 Y CB 0.426 38.916 38.460 0.049 0.000 1.342 477 Y HN 0.528 nan 8.280 nan 0.000 0.590 478 S N 1.542 117.389 115.700 0.246 0.000 2.584 478 S HA 0.123 4.593 4.470 0.000 0.000 0.270 478 S C -2.010 172.666 174.600 0.125 0.000 1.346 478 S CA -1.094 57.192 58.200 0.143 0.000 1.018 478 S CB 1.138 64.400 63.200 0.102 0.000 0.899 478 S HN 0.448 nan 8.310 nan 0.000 0.542 479 P HA 0.091 nan 4.420 nan 0.000 0.221 479 P C 1.627 178.961 177.300 0.058 0.000 1.150 479 P CA 1.287 64.428 63.100 0.068 0.000 0.800 479 P CB -0.423 31.308 31.700 0.052 0.000 0.787 480 G N 0.209 109.041 108.800 0.054 0.000 2.404 480 G HA2 -0.261 3.699 3.960 0.000 0.000 0.215 480 G HA3 -0.261 3.699 3.960 0.000 0.000 0.215 480 G C 1.680 176.606 174.900 0.044 0.000 1.174 480 G CA 0.727 45.850 45.100 0.039 0.000 0.780 480 G HN 0.235 nan 8.290 nan 0.000 0.537 481 E N 0.643 120.887 120.200 0.075 0.000 2.047 481 E HA -0.051 4.299 4.350 0.000 0.000 0.191 481 E C 2.458 179.096 176.600 0.064 0.000 0.987 481 E CA 0.774 57.230 56.400 0.093 0.000 0.799 481 E CB -0.387 29.425 29.700 0.186 0.000 0.752 481 E HN 0.491 nan 8.360 nan 0.000 0.449 482 I N 0.938 121.551 120.570 0.072 0.000 2.127 482 I HA -0.327 3.843 4.170 0.000 0.000 0.241 482 I C 2.068 178.203 176.117 0.030 0.000 1.075 482 I CA 1.367 62.694 61.300 0.045 0.000 1.334 482 I CB -0.433 37.610 38.000 0.071 0.000 1.040 482 I HN 0.189 nan 8.210 nan 0.000 0.405 483 N N 0.504 119.224 118.700 0.033 0.000 2.244 483 N HA -0.194 4.546 4.740 0.000 0.000 0.183 483 N C 1.933 177.448 175.510 0.008 0.000 1.016 483 N CA 1.030 54.093 53.050 0.022 0.000 0.866 483 N CB -0.330 38.172 38.487 0.024 0.000 0.980 483 N HN 0.387 nan 8.380 nan 0.000 0.430 484 R N 1.115 121.615 120.500 0.001 0.000 2.075 484 R HA -0.026 4.314 4.340 0.000 0.000 0.232 484 R C 1.978 178.251 176.300 -0.045 0.000 1.126 484 R CA 0.920 57.005 56.100 -0.024 0.000 0.963 484 R CB -0.114 30.167 30.300 -0.032 0.000 0.858 484 R HN -0.078 nan 8.270 nan 0.000 0.435 485 V N 1.062 120.956 119.914 -0.033 0.000 2.270 485 V HA -0.177 3.943 4.120 0.000 0.000 0.245 485 V C 2.486 178.567 176.094 -0.022 0.000 1.043 485 V CA 1.908 64.183 62.300 -0.042 0.000 1.014 485 V CB -0.719 31.102 31.823 -0.005 0.000 0.645 485 V HN 0.568 nan 8.190 nan 0.000 0.447 486 A N -0.667 122.153 122.820 0.000 0.000 1.940 486 A HA -0.255 4.066 4.320 0.000 0.000 0.219 486 A C 2.562 180.154 177.584 0.014 0.000 1.176 486 A CA 2.328 54.375 52.037 0.017 0.000 0.631 486 A CB -0.812 18.204 19.000 0.027 0.000 0.814 486 A HN 0.488 nan 8.150 nan 0.000 0.446 487 S N -1.296 114.407 115.700 0.005 0.000 2.368 487 S HA -0.205 4.265 4.470 0.000 0.000 0.225 487 S C 2.080 176.682 174.600 0.003 0.000 1.030 487 S CA 1.550 59.754 58.200 0.007 0.000 0.999 487 S CB -0.929 62.272 63.200 0.001 0.000 0.844 487 S HN 0.770 nan 8.310 nan 0.000 0.459 488 C N 1.478 120.765 119.300 -0.022 0.000 2.425 488 C HA 0.056 4.516 4.460 0.000 0.000 0.277 488 C C 2.476 177.460 174.990 -0.009 0.000 1.280 488 C CA 0.842 59.840 59.018 -0.035 0.000 1.744 488 C CB -1.724 25.957 27.740 -0.099 0.000 1.989 488 C HN 0.683 nan 8.230 nan 0.000 0.491 489 L N 0.221 121.444 121.223 0.000 0.000 2.093 489 L HA -0.090 4.250 4.340 0.000 0.000 0.208 489 L C 2.994 179.877 176.870 0.022 0.000 1.085 489 L CA 1.584 56.438 54.840 0.023 0.000 0.755 489 L CB -0.849 41.243 42.059 0.054 0.000 0.904 489 L HN 0.345 nan 8.230 nan 0.000 0.435 490 R N 0.318 120.839 120.500 0.035 0.000 2.092 490 R HA -0.157 4.183 4.340 0.000 0.000 0.231 490 R C 2.339 178.705 176.300 0.111 0.000 1.119 490 R CA 1.133 57.267 56.100 0.057 0.000 0.970 490 R CB -0.195 30.139 30.300 0.057 0.000 0.864 490 R HN 0.277 nan 8.270 nan 0.000 0.440 491 K N 1.103 121.561 120.400 0.097 0.000 2.026 491 K HA -0.115 4.205 4.320 0.000 0.000 0.208 491 K C 1.825 178.574 176.600 0.250 0.000 1.048 491 K CA 1.295 57.666 56.287 0.140 0.000 0.929 491 K CB 0.004 32.549 32.500 0.074 0.000 0.713 491 K HN 0.124 nan 8.250 nan 0.000 0.439 492 L N -0.441 120.858 121.223 0.127 0.000 2.509 492 L HA 0.125 4.465 4.340 0.000 0.000 0.222 492 L C 0.804 177.585 176.870 -0.147 0.000 1.123 492 L CA 0.432 55.324 54.840 0.088 0.000 0.856 492 L CB 0.123 42.209 42.059 0.046 0.000 0.985 492 L HN 0.601 nan 8.230 nan 0.000 0.456 493 G N 1.065 109.664 108.800 -0.334 0.000 2.289 493 G HA2 -0.214 3.747 3.960 0.000 0.000 0.280 493 G HA3 -0.214 3.747 3.960 0.000 0.000 0.280 493 G C -0.139 174.613 174.900 -0.248 0.000 1.089 493 G CA -0.073 44.644 45.100 -0.639 0.000 0.939 493 G HN 0.071 nan 8.290 nan 0.000 0.499 494 V N 0.983 120.855 119.914 -0.069 0.000 2.509 494 V HA 0.441 4.561 4.120 0.000 0.000 0.284 494 V C -1.078 175.096 176.094 0.133 0.000 1.047 494 V CA -1.461 60.889 62.300 0.083 0.000 0.952 494 V CB 1.497 33.397 31.823 0.129 0.000 0.988 494 V HN 0.261 nan 8.190 nan 0.000 0.469 495 P HA 0.179 nan 4.420 nan 0.000 0.269 495 P C -2.428 174.971 177.300 0.165 0.000 1.217 495 P CA -0.806 62.312 63.100 0.030 0.000 0.783 495 P CB -0.165 31.389 31.700 -0.244 0.000 0.898 496 P HA 0.040 nan 4.420 nan 0.000 0.286 496 P C 0.801 178.247 177.300 0.243 0.000 1.293 496 P CA -0.403 62.792 63.100 0.158 0.000 0.770 496 P CB 0.549 32.299 31.700 0.082 0.000 1.206 497 L N 0.730 122.102 121.223 0.248 0.000 2.043 497 L HA -0.177 4.163 4.340 0.000 0.000 0.212 497 L C 2.817 179.848 176.870 0.269 0.000 1.075 497 L CA 2.053 57.064 54.840 0.286 0.000 0.752 497 L CB -1.173 41.005 42.059 0.198 0.000 0.891 497 L HN 0.387 nan 8.230 nan 0.000 0.432 498 R N -0.802 119.808 120.500 0.183 0.000 2.105 498 R HA -0.134 4.206 4.340 0.000 0.000 0.239 498 R C 1.894 178.316 176.300 0.203 0.000 1.135 498 R CA 2.071 58.288 56.100 0.195 0.000 0.967 498 R CB -0.587 29.798 30.300 0.142 0.000 0.861 498 R HN 0.386 nan 8.270 nan 0.000 0.442 499 V N 0.170 120.106 119.914 0.035 0.000 2.270 499 V HA -0.216 3.904 4.120 0.000 0.000 0.245 499 V C 2.003 178.026 176.094 -0.119 0.000 1.043 499 V CA 2.037 64.249 62.300 -0.147 0.000 1.014 499 V CB -0.742 30.870 31.823 -0.352 0.000 0.645 499 V HN 0.442 nan 8.190 nan 0.000 0.447 500 W N 0.148 121.554 121.300 0.176 0.000 2.342 500 W HA -0.145 4.515 4.660 0.000 0.000 0.297 500 W C 2.753 179.474 176.519 0.337 0.000 1.213 500 W CA 1.631 59.124 57.345 0.246 0.000 1.251 500 W CB -0.313 29.294 29.460 0.245 0.000 1.136 500 W HN 0.060 nan 8.180 nan 0.000 0.526 501 R N -0.424 120.376 120.500 0.500 0.000 2.081 501 R HA -0.174 4.166 4.340 0.000 0.000 0.235 501 R C 1.873 178.229 176.300 0.095 0.000 1.131 501 R CA 1.978 58.286 56.100 0.346 0.000 0.960 501 R CB -0.619 29.869 30.300 0.313 0.000 0.856 501 R HN 0.237 nan 8.270 nan 0.000 0.436 502 H N -0.281 118.816 119.070 0.045 0.000 2.319 502 H HA -0.049 4.507 4.556 0.000 0.000 0.299 502 H C 2.279 177.574 175.328 -0.055 0.000 1.092 502 H CA 2.338 58.370 56.048 -0.027 0.000 1.302 502 H CB 0.129 29.863 29.762 -0.047 0.000 1.373 502 H HN 0.148 nan 8.280 nan 0.000 0.497 503 R N -0.186 120.376 120.500 0.104 0.000 2.081 503 R HA -0.085 4.256 4.340 0.000 0.000 0.235 503 R C 2.510 178.787 176.300 -0.038 0.000 1.131 503 R CA 0.986 57.105 56.100 0.031 0.000 0.960 503 R CB -0.240 30.090 30.300 0.050 0.000 0.856 503 R HN 0.302 nan 8.270 nan 0.000 0.436 504 A N 1.243 124.053 122.820 -0.017 0.000 1.933 504 A HA -0.163 4.157 4.320 0.000 0.000 0.218 504 A C 2.059 179.386 177.584 -0.428 0.000 1.175 504 A CA 1.166 53.027 52.037 -0.294 0.000 0.628 504 A CB -0.332 18.512 19.000 -0.260 0.000 0.814 504 A HN 0.222 nan 8.150 nan 0.000 0.444 505 R N -0.644 119.684 120.500 -0.287 0.000 2.096 505 R HA -0.099 4.241 4.340 0.000 0.000 0.235 505 R C 2.639 178.813 176.300 -0.209 0.000 1.127 505 R CA 1.440 57.388 56.100 -0.253 0.000 0.968 505 R CB -0.404 29.768 30.300 -0.214 0.000 0.861 505 R HN 0.580 nan 8.270 nan 0.000 0.440 506 S N 0.369 115.969 115.700 -0.166 0.000 2.345 506 S HA -0.102 4.368 4.470 0.000 0.000 0.220 506 S C 2.076 176.575 174.600 -0.168 0.000 1.031 506 S CA 1.308 59.431 58.200 -0.127 0.000 0.996 506 S CB -0.161 62.992 63.200 -0.079 0.000 0.882 506 S HN 0.105 nan 8.310 nan 0.000 0.445 507 V N 2.584 122.344 119.914 -0.256 0.000 2.287 507 V HA -0.161 3.959 4.120 0.000 0.000 0.248 507 V C 2.761 178.654 176.094 -0.336 0.000 1.053 507 V CA 2.316 64.428 62.300 -0.313 0.000 1.027 507 V CB -0.884 30.642 31.823 -0.495 0.000 0.646 507 V HN 0.513 nan 8.190 nan 0.000 0.447 508 R N 0.207 120.430 120.500 -0.461 0.000 2.083 508 R HA -0.210 4.130 4.340 0.000 0.000 0.237 508 R C 2.311 178.532 176.300 -0.131 0.000 1.137 508 R CA 1.895 57.843 56.100 -0.254 0.000 0.951 508 R CB -0.510 29.649 30.300 -0.235 0.000 0.851 508 R HN 0.488 nan 8.270 nan 0.000 0.434 509 A N 0.800 123.540 122.820 -0.134 0.000 1.902 509 A HA -0.182 4.138 4.320 0.000 0.000 0.217 509 A C 2.211 179.762 177.584 -0.056 0.000 1.181 509 A CA 1.622 53.608 52.037 -0.085 0.000 0.623 509 A CB -0.460 18.491 19.000 -0.082 0.000 0.818 509 A HN 0.335 nan 8.150 nan 0.000 0.443 510 R N -0.578 119.888 120.500 -0.057 0.000 2.091 510 R HA -0.041 4.299 4.340 0.000 0.000 0.238 510 R C 2.064 178.367 176.300 0.004 0.000 1.136 510 R CA 1.542 57.627 56.100 -0.024 0.000 0.959 510 R CB -0.512 29.774 30.300 -0.022 0.000 0.856 510 R HN 0.566 nan 8.270 nan 0.000 0.437 511 L N -0.071 121.159 121.223 0.011 0.000 2.027 511 L HA -0.172 4.168 4.340 0.000 0.000 0.206 511 L C 2.217 179.109 176.870 0.038 0.000 1.074 511 L CA 1.141 56.014 54.840 0.055 0.000 0.745 511 L CB -0.445 41.666 42.059 0.088 0.000 0.898 511 L HN 0.199 nan 8.230 nan 0.000 0.433 512 L N -0.253 120.976 121.223 0.010 0.000 2.043 512 L HA -0.243 4.097 4.340 0.000 0.000 0.212 512 L C 2.807 179.680 176.870 0.005 0.000 1.075 512 L CA 1.729 56.570 54.840 0.002 0.000 0.752 512 L CB -0.642 41.404 42.059 -0.021 0.000 0.891 512 L HN 0.429 nan 8.230 nan 0.000 0.432 513 S N -1.225 114.477 115.700 0.002 0.000 2.447 513 S HA -0.176 4.294 4.470 0.000 0.000 0.233 513 S C 1.722 176.330 174.600 0.013 0.000 1.006 513 S CA 0.602 58.804 58.200 0.003 0.000 0.957 513 S CB -0.258 62.940 63.200 -0.003 0.000 0.773 513 S HN 0.518 nan 8.310 nan 0.000 0.507 514 Q N 1.189 121.004 119.800 0.025 0.000 2.378 514 Q HA 0.287 4.628 4.340 0.000 0.000 0.205 514 Q C 1.320 177.340 176.000 0.033 0.000 0.954 514 Q CA 0.239 56.062 55.803 0.033 0.000 0.901 514 Q CB -0.374 28.393 28.738 0.049 0.000 0.981 514 Q HN 0.727 nan 8.270 nan 0.000 0.483 515 G N 0.170 108.988 108.800 0.031 0.000 2.804 515 G HA2 -0.149 3.812 3.960 0.000 0.000 0.230 515 G HA3 -0.149 3.812 3.960 0.000 0.000 0.230 515 G C 0.456 175.380 174.900 0.039 0.000 1.386 515 G CA -0.281 44.837 45.100 0.029 0.000 0.875 515 G HN 0.702 nan 8.290 nan 0.000 0.557 516 G N -0.733 108.088 108.800 0.035 0.000 2.596 516 G HA2 -0.285 3.675 3.960 0.000 0.000 0.295 516 G HA3 -0.285 3.675 3.960 0.000 0.000 0.295 516 G C 1.241 176.169 174.900 0.046 0.000 1.240 516 G CA 1.466 46.589 45.100 0.038 0.000 0.985 516 G HN 1.456 nan 8.290 nan 0.000 0.555 517 R N 0.392 120.924 120.500 0.053 0.000 2.096 517 R HA 0.074 4.414 4.340 0.000 0.000 0.235 517 R C 3.213 179.568 176.300 0.090 0.000 1.127 517 R CA 1.854 57.992 56.100 0.063 0.000 0.968 517 R CB -0.570 29.771 30.300 0.069 0.000 0.861 517 R HN 0.663 nan 8.270 nan 0.000 0.440 518 A N 1.232 124.114 122.820 0.104 0.000 1.902 518 A HA -0.109 4.211 4.320 0.000 0.000 0.217 518 A C 2.350 179.994 177.584 0.100 0.000 1.181 518 A CA 1.684 53.800 52.037 0.131 0.000 0.623 518 A CB -0.509 18.564 19.000 0.122 0.000 0.818 518 A HN 0.391 nan 8.150 nan 0.000 0.443 519 A N -0.948 121.914 122.820 0.070 0.000 1.898 519 A HA -0.040 4.280 4.320 0.000 0.000 0.216 519 A C 2.281 179.902 177.584 0.062 0.000 1.181 519 A CA 2.154 54.222 52.037 0.052 0.000 0.620 519 A CB -1.259 17.763 19.000 0.037 0.000 0.819 519 A HN 0.429 nan 8.150 nan 0.000 0.442 520 T N -0.440 114.162 114.554 0.079 0.000 2.720 520 T HA -0.231 4.119 4.350 0.000 0.000 0.268 520 T C 1.906 176.667 174.700 0.102 0.000 1.037 520 T CA 1.655 63.830 62.100 0.125 0.000 1.144 520 T CB -0.812 68.079 68.868 0.038 0.000 0.864 520 T HN 0.573 nan 8.240 nan 0.000 0.444 521 C N 1.364 120.688 119.300 0.041 0.000 2.413 521 C HA 0.022 4.482 4.460 0.000 0.000 0.276 521 C C 3.147 178.116 174.990 -0.035 0.000 1.236 521 C CA 0.505 59.493 59.018 -0.050 0.000 1.735 521 C CB -1.600 26.127 27.740 -0.021 0.000 2.031 521 C HN 0.740 nan 8.230 nan 0.000 0.474 522 G N 0.124 108.965 108.800 0.069 0.000 2.446 522 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 522 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 522 G C 1.636 176.563 174.900 0.044 0.000 1.168 522 G CA 1.243 46.419 45.100 0.127 0.000 0.771 522 G HN 0.642 nan 8.290 nan 0.000 0.551 523 K N -0.840 119.542 120.400 -0.029 0.000 2.002 523 K HA -0.082 4.238 4.320 0.000 0.000 0.209 523 K C 2.279 178.688 176.600 -0.319 0.000 1.048 523 K CA 1.244 57.432 56.287 -0.164 0.000 0.930 523 K CB -0.271 32.129 32.500 -0.167 0.000 0.714 523 K HN 0.414 nan 8.250 nan 0.000 0.438 524 Y N 0.774 120.870 120.300 -0.340 0.000 2.231 524 Y HA -0.013 4.537 4.550 0.000 0.000 0.294 524 Y C 2.072 177.639 175.900 -0.556 0.000 1.120 524 Y CA 0.833 58.539 58.100 -0.657 0.000 1.141 524 Y CB -0.143 37.626 38.460 -1.152 0.000 1.022 524 Y HN -0.053 nan 8.280 nan 0.000 0.523 525 L N -1.780 119.242 121.223 -0.336 0.000 2.141 525 L HA -0.138 4.202 4.340 0.000 0.000 0.209 525 L C 0.754 177.299 176.870 -0.543 0.000 1.094 525 L CA 1.271 55.839 54.840 -0.454 0.000 0.763 525 L CB -0.369 41.145 42.059 -0.908 0.000 0.908 525 L HN 0.156 nan 8.230 nan 0.000 0.437 526 F N -1.522 118.356 119.950 -0.121 0.000 2.735 526 F HA 0.186 4.713 4.527 0.000 0.000 0.304 526 F C 1.725 177.216 175.800 -0.515 0.000 1.119 526 F CA -0.368 57.379 58.000 -0.422 0.000 1.280 526 F CB -0.755 38.014 39.000 -0.385 0.000 0.994 526 F HN 0.028 nan 8.300 nan 0.000 0.520 527 N N 1.042 119.648 118.700 -0.156 0.000 2.289 527 N HA -0.170 4.570 4.740 0.000 0.000 0.184 527 N C 1.901 177.371 175.510 -0.065 0.000 1.016 527 N CA 1.446 54.424 53.050 -0.120 0.000 0.872 527 N CB -0.082 38.350 38.487 -0.091 0.000 0.973 527 N HN 0.583 nan 8.380 nan 0.000 0.433 528 W N 0.277 121.611 121.300 0.058 0.000 2.421 528 W HA 0.063 4.723 4.660 -0.000 0.000 0.270 528 W C 1.425 177.988 176.519 0.072 0.000 1.233 528 W CA 0.586 57.971 57.345 0.068 0.000 1.226 528 W CB -0.627 28.891 29.460 0.096 0.000 1.121 528 W HN -0.017 nan 8.180 nan 0.000 0.579 529 A N 1.519 124.004 122.820 -0.558 0.000 2.123 529 A HA 0.175 4.495 4.320 0.000 0.000 0.214 529 A C 1.196 178.636 177.584 -0.241 0.000 1.152 529 A CA 1.054 52.745 52.037 -0.577 0.000 0.728 529 A CB -0.847 17.534 19.000 -1.031 0.000 0.814 529 A HN 0.116 nan 8.150 nan 0.000 0.464 530 V N -3.277 116.529 119.914 -0.181 0.000 2.837 530 V HA 0.396 4.516 4.120 0.000 0.000 0.310 530 V C 0.840 176.892 176.094 -0.070 0.000 1.059 530 V CA -0.741 61.484 62.300 -0.124 0.000 1.004 530 V CB 1.288 33.035 31.823 -0.126 0.000 1.045 530 V HN 0.330 nan 8.190 nan 0.000 0.465 531 K N 0.614 120.975 120.400 -0.064 0.000 1.991 531 K HA -0.006 4.314 4.320 0.000 0.000 0.207 531 K C 1.186 177.758 176.600 -0.046 0.000 1.045 531 K CA 1.586 57.846 56.287 -0.045 0.000 0.937 531 K CB -0.241 32.233 32.500 -0.044 0.000 0.720 531 K HN 0.777 nan 8.250 nan 0.000 0.438 532 T N 2.483 117.005 114.554 -0.053 0.000 3.176 532 T HA 0.143 4.493 4.350 0.000 0.000 0.301 532 T C -0.637 174.027 174.700 -0.060 0.000 1.115 532 T CA -0.455 61.614 62.100 -0.051 0.000 1.027 532 T CB -0.172 68.668 68.868 -0.047 0.000 1.063 532 T HN -0.093 nan 8.240 nan 0.000 0.669 533 K N 3.440 123.807 120.400 -0.056 0.000 2.448 533 K HA 0.311 4.631 4.320 0.000 0.000 0.278 533 K C -0.072 176.486 176.600 -0.070 0.000 1.009 533 K CA -0.260 55.991 56.287 -0.061 0.000 0.995 533 K CB 0.359 32.833 32.500 -0.043 0.000 0.917 533 K HN 0.428 nan 8.250 nan 0.000 0.481 534 L N 2.727 123.893 121.223 -0.096 0.000 2.418 534 L HA 0.194 4.534 4.340 0.000 0.000 0.265 534 L C 0.579 177.387 176.870 -0.103 0.000 1.143 534 L CA 0.183 54.957 54.840 -0.111 0.000 0.809 534 L CB 0.633 42.594 42.059 -0.164 0.000 1.124 534 L HN 0.365 nan 8.230 nan 0.000 0.456 535 K N 3.393 123.743 120.400 -0.082 0.000 2.284 535 K HA 0.322 4.642 4.320 0.000 0.000 0.287 535 K C -0.977 175.574 176.600 -0.082 0.000 1.081 535 K CA -0.292 55.961 56.287 -0.055 0.000 0.910 535 K CB 0.171 32.654 32.500 -0.028 0.000 1.088 535 K HN 0.471 nan 8.250 nan 0.000 0.478 536 L N 3.590 124.762 121.223 -0.084 0.000 2.349 536 L HA 0.249 4.589 4.340 0.000 0.000 0.275 536 L C 0.865 177.777 176.870 0.070 0.000 1.115 536 L CA -0.286 54.481 54.840 -0.121 0.000 0.820 536 L CB 1.141 43.088 42.059 -0.187 0.000 1.135 536 L HN 0.661 nan 8.230 nan 0.000 0.445 537 T N 0.205 114.850 114.554 0.152 0.000 2.916 537 T HA 0.589 4.939 4.350 0.000 0.000 0.292 537 T C -2.691 172.152 174.700 0.237 0.000 1.055 537 T CA -2.368 59.833 62.100 0.169 0.000 1.009 537 T CB 1.773 70.700 68.868 0.099 0.000 1.118 537 T HN 0.186 nan 8.240 nan 0.000 0.497 538 P HA 0.237 nan 4.420 nan 0.000 0.265 538 P C -0.639 176.681 177.300 0.034 0.000 1.187 538 P CA -0.148 63.002 63.100 0.082 0.000 0.766 538 P CB 0.156 31.886 31.700 0.050 0.000 0.820 539 I N 5.556 126.090 120.570 -0.060 0.000 2.371 539 I HA 0.156 4.326 4.170 0.000 0.000 0.290 539 I C -1.248 174.834 176.117 -0.058 0.000 1.028 539 I CA -1.799 59.436 61.300 -0.109 0.000 1.345 539 I CB 1.194 39.033 38.000 -0.269 0.000 1.407 539 I HN 0.339 nan 8.210 nan 0.000 0.501 540 P HA -0.169 nan 4.420 nan 0.000 0.218 540 P C 1.327 178.607 177.300 -0.033 0.000 1.148 540 P CA 0.924 64.010 63.100 -0.023 0.000 0.822 540 P CB 0.224 31.918 31.700 -0.011 0.000 0.784 541 A N -0.097 122.698 122.820 -0.042 0.000 2.067 541 A HA 0.003 4.323 4.320 0.000 0.000 0.219 541 A C 2.258 179.809 177.584 -0.056 0.000 1.158 541 A CA 1.573 53.584 52.037 -0.043 0.000 0.661 541 A CB -1.348 17.629 19.000 -0.038 0.000 0.801 541 A HN 0.201 nan 8.150 nan 0.000 0.452 542 A N -0.437 122.342 122.820 -0.068 0.000 1.933 542 A HA -0.056 4.264 4.320 0.000 0.000 0.218 542 A C 2.416 179.956 177.584 -0.075 0.000 1.175 542 A CA 1.948 53.939 52.037 -0.077 0.000 0.628 542 A CB -0.730 18.227 19.000 -0.071 0.000 0.814 542 A HN 0.435 nan 8.150 nan 0.000 0.444 543 S N -0.406 115.260 115.700 -0.055 0.000 2.368 543 S HA -0.129 4.342 4.470 0.000 0.000 0.225 543 S C 1.958 176.526 174.600 -0.053 0.000 1.030 543 S CA 1.289 59.460 58.200 -0.049 0.000 0.999 543 S CB -0.278 62.903 63.200 -0.032 0.000 0.844 543 S HN 0.619 nan 8.310 nan 0.000 0.459 544 R N 0.463 120.934 120.500 -0.049 0.000 2.280 544 R HA 0.148 4.488 4.340 0.000 0.000 0.207 544 R C 0.116 176.380 176.300 -0.060 0.000 1.043 544 R CA 0.190 56.263 56.100 -0.045 0.000 1.006 544 R CB -0.279 30.002 30.300 -0.032 0.000 0.885 544 R HN 0.336 nan 8.270 nan 0.000 0.467 545 L N 2.406 123.578 121.223 -0.086 0.000 2.477 545 L HA -0.007 4.333 4.340 0.000 0.000 0.272 545 L C -0.072 176.707 176.870 -0.152 0.000 1.157 545 L CA -0.124 54.641 54.840 -0.125 0.000 0.889 545 L CB 0.416 42.372 42.059 -0.171 0.000 1.158 545 L HN -0.041 nan 8.230 nan 0.000 0.473 546 D N 5.028 125.347 120.400 -0.135 0.000 2.411 546 D HA 0.195 4.835 4.640 0.000 0.000 0.225 546 D C 0.293 176.458 176.300 -0.223 0.000 1.156 546 D CA -0.103 53.821 54.000 -0.126 0.000 0.874 546 D CB 0.597 41.364 40.800 -0.056 0.000 1.034 546 D HN 0.349 nan 8.370 nan 0.000 0.502 547 L N 2.850 123.872 121.223 -0.334 0.000 2.912 547 L HA 0.176 4.516 4.340 0.000 0.000 0.240 547 L C 0.607 177.347 176.870 -0.217 0.000 1.262 547 L CA -0.463 54.002 54.840 -0.626 0.000 1.058 547 L CB -0.302 41.279 42.059 -0.797 0.000 1.383 547 L HN 0.306 nan 8.230 nan 0.000 0.512 548 S N -0.608 115.056 115.700 -0.061 0.000 2.548 548 S HA 0.474 4.944 4.470 0.000 0.000 0.277 548 S C 1.286 175.926 174.600 0.066 0.000 1.315 548 S CA 0.222 58.431 58.200 0.016 0.000 1.050 548 S CB 1.447 64.648 63.200 0.002 0.000 0.918 548 S HN 0.559 nan 8.310 nan 0.000 0.497 549 G N 2.115 110.948 108.800 0.055 0.000 2.179 549 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 549 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 549 G C 0.449 175.374 174.900 0.042 0.000 0.977 549 G CA 0.319 45.403 45.100 -0.028 0.000 0.641 549 G HN 0.712 nan 8.290 nan 0.000 0.533 550 W N -0.050 121.123 121.300 -0.212 0.000 2.408 550 W HA 0.448 5.108 4.660 0.000 0.000 0.311 550 W C 1.230 177.294 176.519 -0.758 0.000 1.190 550 W CA 1.376 58.405 57.345 -0.527 0.000 1.321 550 W CB -0.257 28.758 29.460 -0.742 0.000 1.143 550 W HN 0.191 nan 8.180 nan 0.000 0.501 551 F N -0.504 119.614 119.950 0.280 0.000 2.471 551 F HA 0.316 4.843 4.527 0.000 0.000 0.318 551 F C 0.481 176.408 175.800 0.211 0.000 1.308 551 F CA -0.491 57.664 58.000 0.258 0.000 1.162 551 F CB -0.062 39.057 39.000 0.199 0.000 1.383 551 F HN -0.379 nan 8.300 nan 0.000 0.552 552 V N -0.030 120.068 119.914 0.307 0.000 2.996 552 V HA 0.633 4.753 4.120 0.000 0.000 0.235 552 V C 0.823 177.058 176.094 0.236 0.000 1.205 552 V CA 0.609 63.042 62.300 0.223 0.000 1.225 552 V CB 0.532 32.459 31.823 0.174 0.000 0.995 552 V HN 0.412 nan 8.190 nan 0.000 0.484 553 A N -0.692 122.236 122.820 0.179 0.000 2.602 553 A HA 0.772 5.093 4.320 0.000 0.000 0.290 553 A C -0.316 176.980 177.584 -0.480 0.000 1.114 553 A CA 0.094 52.109 52.037 -0.036 0.000 0.683 553 A CB 1.040 19.870 19.000 -0.283 0.000 1.281 553 A HN 0.412 nan 8.150 nan 0.000 0.416 554 G N -1.210 107.030 108.800 -0.934 0.000 2.377 554 G HA2 0.538 4.498 3.960 0.000 0.000 0.299 554 G HA3 0.538 4.498 3.960 0.000 0.000 0.299 554 G C -0.902 173.356 174.900 -1.070 0.000 1.150 554 G CA -0.070 44.117 45.100 -1.521 0.000 0.847 554 G HN 0.589 nan 8.290 nan 0.000 0.501 555 Y N 0.812 120.922 120.300 -0.316 0.000 2.742 555 Y HA 0.304 4.854 4.550 0.000 0.000 0.248 555 Y C 1.319 177.159 175.900 -0.100 0.000 1.132 555 Y CA -0.836 57.180 58.100 -0.140 0.000 1.142 555 Y CB 0.550 38.973 38.460 -0.062 0.000 1.222 555 Y HN 0.489 nan 8.280 nan 0.000 0.575 556 S N 0.727 116.403 115.700 -0.040 0.000 2.546 556 S HA 0.315 4.785 4.470 0.000 0.000 0.290 556 S C 1.429 176.061 174.600 0.053 0.000 1.262 556 S CA 1.482 59.697 58.200 0.024 0.000 1.083 556 S CB -0.065 63.153 63.200 0.030 0.000 0.859 556 S HN 1.028 nan 8.310 nan 0.000 0.495 557 G N 3.625 112.459 108.800 0.058 0.000 2.184 557 G HA2 -0.245 3.715 3.960 0.000 0.000 0.264 557 G HA3 -0.245 3.715 3.960 0.000 0.000 0.264 557 G C 0.881 175.822 174.900 0.068 0.000 0.975 557 G CA 0.446 45.584 45.100 0.063 0.000 0.642 557 G HN 1.261 nan 8.290 nan 0.000 0.536 558 G N -0.057 108.790 108.800 0.079 0.000 2.848 558 G HA2 0.338 4.298 3.960 0.000 0.000 0.208 558 G HA3 0.338 4.298 3.960 0.000 0.000 0.208 558 G C 0.560 175.489 174.900 0.049 0.000 1.152 558 G CA 1.174 46.336 45.100 0.102 0.000 0.789 558 G HN 1.308 nan 8.290 nan 0.000 0.531 559 D N -0.684 119.713 120.400 -0.005 0.000 2.699 559 D HA -0.161 4.479 4.640 0.000 0.000 0.239 559 D C -0.176 176.059 176.300 -0.109 0.000 1.136 559 D CA 0.324 54.289 54.000 -0.059 0.000 0.668 559 D CB -1.183 39.591 40.800 -0.044 0.000 1.060 559 D HN 0.095 nan 8.370 nan 0.000 0.429 560 I N 1.342 121.815 120.570 -0.161 0.000 2.441 560 I HA 0.386 4.556 4.170 0.000 0.000 0.295 560 I C -0.054 175.833 176.117 -0.383 0.000 0.994 560 I CA -0.781 60.309 61.300 -0.349 0.000 1.144 560 I CB 1.256 38.921 38.000 -0.557 0.000 1.314 560 I HN 0.114 nan 8.210 nan 0.000 0.445 561 Y N 6.053 125.976 120.300 -0.629 0.000 2.391 561 Y HA 0.544 5.094 4.550 0.000 0.000 0.341 561 Y C -0.642 174.803 175.900 -0.759 0.000 0.965 561 Y CA -0.274 57.476 58.100 -0.584 0.000 1.067 561 Y CB 1.081 39.325 38.460 -0.360 0.000 1.199 561 Y HN 0.536 nan 8.280 nan 0.000 0.450 562 H N 0.000 118.336 119.070 -1.223 0.000 2.539 562 H HA 0.000 4.556 4.556 0.000 0.000 0.296 562 H CA 0.000 55.450 56.048 -0.996 0.000 1.023 562 H CB 0.000 29.145 29.762 -1.028 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496