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 2c8n_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKARMTVDKD YKIAEIDKRI YGSFVEHLGR AVYDGLYQPG NSKSDEDGFR DATA SEQUENCE KDVIELVKEL NVPIIRYPGG NFVSNYFWED GVGPVEDRPR RLDLAWKSIE DATA SEQUENCE PNQVGINEFA KWCKKVNAEI MMAVNLGTRG ISDACNLLEY CNHPGGSKYS DATA SEQUENCE DMRIKHGVKE PHNIKVWCLG NAMDGPWQVG HKTMDEYGRI AEETARAMKM DATA SEQUENCE IDPSIELVAC GSSSKDMPTF PQWEATVLDY AYDYVDYISL HQYYGNKEND DATA SEQUENCE TADFLAKSDD LDDFIRSVIA TCDYIKAKKR SKKDIYLSFD EWNVWYHSNN DATA SEQUENCE EDANIMQNEP WRIAPPLLED IYTFEDALLV GLMLITLMKH ADRIKIACLA DATA SEQUENCE QLINVIAPIV TERNGGAAWR QTIFYPFMHA SKYGRGIVLQ PVINSPLHDT DATA SEQUENCE SKHEDVTDIE SVAIYNEEKE EVTIFAVNRN IHEDIVLVSD VRGMKDYRLL DATA SEQUENCE EHIVLEHQDL KIRNSVNGEE VYPKNSDKSS FDDGILTSML RRASWNVIRI DATA SEQUENCE G 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.611 176.600 0.018 0.000 0.988 2 K CA 0.000 56.300 56.287 0.021 0.000 0.838 2 K CB 0.000 32.511 32.500 0.018 0.000 1.064 3 K N 0.956 121.366 120.400 0.017 0.000 2.482 3 K HA 0.767 5.085 4.320 -0.002 0.000 0.251 3 K C -1.368 175.240 176.600 0.013 0.000 0.936 3 K CA -0.793 55.502 56.287 0.013 0.000 0.791 3 K CB 2.709 35.215 32.500 0.010 0.000 1.213 3 K HN 0.052 nan 8.250 nan 0.000 0.428 4 A N 3.598 126.424 122.820 0.010 0.000 2.342 4 A HA 0.628 4.947 4.320 -0.002 0.000 0.323 4 A C -0.947 176.637 177.584 -0.000 0.000 1.125 4 A CA -1.002 51.039 52.037 0.007 0.000 0.785 4 A CB 1.026 20.031 19.000 0.008 0.000 1.221 4 A HN 0.805 nan 8.150 nan 0.000 0.463 5 R N 1.329 121.828 120.500 -0.003 0.000 2.494 5 R HA 0.656 4.995 4.340 -0.002 0.000 0.305 5 R C -0.858 175.432 176.300 -0.015 0.000 0.959 5 R CA -0.295 55.800 56.100 -0.008 0.000 0.864 5 R CB 2.066 32.363 30.300 -0.005 0.000 1.159 5 R HN 0.819 nan 8.270 nan 0.000 0.446 6 M N 1.975 121.562 119.600 -0.022 0.000 2.267 6 M HA 0.315 4.794 4.480 -0.002 0.000 0.289 6 M C -1.142 175.136 176.300 -0.037 0.000 1.043 6 M CA -0.487 54.792 55.300 -0.035 0.000 0.928 6 M CB 2.360 34.934 32.600 -0.044 0.000 1.613 6 M HN 0.689 nan 8.290 nan 0.000 0.450 7 T N 1.849 116.378 114.554 -0.042 0.000 2.767 7 T HA 0.629 4.978 4.350 -0.002 0.000 0.288 7 T C -0.544 174.120 174.700 -0.060 0.000 0.963 7 T CA -0.705 61.372 62.100 -0.038 0.000 1.019 7 T CB 1.101 69.958 68.868 -0.019 0.000 0.923 7 T HN 0.437 nan 8.240 nan 0.000 0.468 8 V N 3.387 123.265 119.914 -0.059 0.000 2.334 8 V HA 0.461 4.580 4.120 -0.002 0.000 0.281 8 V C -0.514 175.532 176.094 -0.080 0.000 1.016 8 V CA -0.634 61.618 62.300 -0.080 0.000 0.832 8 V CB 1.055 32.823 31.823 -0.090 0.000 0.999 8 V HN 0.987 nan 8.190 nan 0.000 0.439 9 D N 3.213 123.577 120.400 -0.061 0.000 2.492 9 D HA 0.377 5.015 4.640 -0.002 0.000 0.248 9 D C 1.041 177.315 176.300 -0.044 0.000 1.101 9 D CA -0.672 53.311 54.000 -0.028 0.000 0.840 9 D CB 1.915 42.764 40.800 0.081 0.000 1.209 9 D HN 0.545 nan 8.370 nan 0.000 0.524 10 K N 2.062 122.383 120.400 -0.131 0.000 2.057 10 K HA -0.128 4.190 4.320 -0.002 0.000 0.207 10 K C 0.667 177.252 176.600 -0.025 0.000 1.049 10 K CA 1.125 57.308 56.287 -0.174 0.000 0.931 10 K CB -0.047 32.240 32.500 -0.355 0.000 0.714 10 K HN 0.342 nan 8.250 nan 0.000 0.440 11 D N -0.174 120.227 120.400 0.002 0.000 2.363 11 D HA -0.154 4.484 4.640 -0.002 0.000 0.226 11 D C -0.017 176.333 176.300 0.082 0.000 1.020 11 D CA 0.264 54.283 54.000 0.031 0.000 0.892 11 D CB -0.154 40.646 40.800 -0.001 0.000 0.900 11 D HN 0.227 nan 8.370 nan 0.000 0.531 12 Y N 1.994 122.279 120.300 -0.025 0.000 2.723 12 Y HA 0.299 4.848 4.550 -0.002 0.000 0.374 12 Y C -0.354 175.542 175.900 -0.006 0.000 1.062 12 Y CA -1.674 56.416 58.100 -0.016 0.000 1.321 12 Y CB -0.504 37.941 38.460 -0.025 0.000 1.405 12 Y HN -0.303 nan 8.280 nan 0.000 0.583 13 K N 1.355 121.891 120.400 0.227 0.000 2.202 13 K HA 0.302 4.621 4.320 -0.002 0.000 0.264 13 K C 0.670 177.352 176.600 0.136 0.000 1.010 13 K CA -0.124 56.250 56.287 0.145 0.000 0.940 13 K CB 1.573 34.141 32.500 0.112 0.000 0.983 13 K HN 0.359 nan 8.250 nan 0.000 0.475 14 I N 0.205 120.820 120.570 0.075 0.000 2.834 14 I HA 0.147 4.316 4.170 -0.002 0.000 0.239 14 I C 0.534 176.683 176.117 0.054 0.000 1.073 14 I CA 0.369 61.699 61.300 0.050 0.000 1.459 14 I CB 0.338 38.333 38.000 -0.008 0.000 1.288 14 I HN 0.703 nan 8.210 nan 0.000 0.455 15 A N 0.063 122.911 122.820 0.047 0.000 2.557 15 A HA 0.516 4.835 4.320 -0.002 0.000 0.292 15 A C -1.358 176.253 177.584 0.045 0.000 1.139 15 A CA -0.449 51.618 52.037 0.049 0.000 0.665 15 A CB 1.042 20.069 19.000 0.045 0.000 1.285 15 A HN 0.134 nan 8.150 nan 0.000 0.433 16 E N 0.281 120.502 120.200 0.036 0.000 2.283 16 E HA 0.532 4.881 4.350 -0.002 0.000 0.278 16 E C -0.867 175.742 176.600 0.016 0.000 1.027 16 E CA -0.179 56.238 56.400 0.029 0.000 0.843 16 E CB 0.592 30.303 29.700 0.020 0.000 1.062 16 E HN 0.441 nan 8.360 nan 0.000 0.401 17 I N 3.750 124.335 120.570 0.024 0.000 2.496 17 I HA 0.032 4.201 4.170 -0.002 0.000 0.285 17 I C 0.188 176.306 176.117 0.002 0.000 1.080 17 I CA 0.132 61.438 61.300 0.010 0.000 1.404 17 I CB 0.677 38.711 38.000 0.057 0.000 1.403 17 I HN 0.569 nan 8.210 nan 0.000 0.539 18 D N 6.603 126.979 120.400 -0.040 0.000 2.280 18 D HA 0.055 4.694 4.640 -0.002 0.000 0.243 18 D C 0.974 177.250 176.300 -0.040 0.000 1.129 18 D CA -0.388 53.590 54.000 -0.036 0.000 0.848 18 D CB 1.274 42.040 40.800 -0.057 0.000 1.107 18 D HN 0.511 nan 8.370 nan 0.000 0.471 19 K N 3.096 123.520 120.400 0.040 0.000 2.286 19 K HA -0.145 4.173 4.320 -0.002 0.000 0.203 19 K C 1.339 177.985 176.600 0.077 0.000 1.045 19 K CA 0.930 57.302 56.287 0.141 0.000 0.935 19 K CB 0.089 32.666 32.500 0.129 0.000 0.737 19 K HN 0.246 nan 8.250 nan 0.000 0.460 20 R N 1.195 121.692 120.500 -0.005 0.000 2.328 20 R HA 0.023 4.362 4.340 -0.002 0.000 0.207 20 R C 2.131 178.391 176.300 -0.065 0.000 1.056 20 R CA 1.021 57.112 56.100 -0.015 0.000 1.016 20 R CB -0.484 29.799 30.300 -0.029 0.000 0.872 20 R HN 0.552 nan 8.270 nan 0.000 0.471 21 I N -3.277 117.160 120.570 -0.222 0.000 3.111 21 I HA -0.098 4.070 4.170 -0.002 0.000 0.272 21 I C 0.312 176.230 176.117 -0.333 0.000 1.268 21 I CA 0.917 62.022 61.300 -0.325 0.000 1.467 21 I CB -0.023 37.673 38.000 -0.507 0.000 1.087 21 I HN -0.061 nan 8.210 nan 0.000 0.467 22 Y N 2.757 123.074 120.300 0.029 0.000 2.718 22 Y HA 0.540 5.089 4.550 -0.002 0.000 0.322 22 Y C 1.452 177.539 175.900 0.311 0.000 1.122 22 Y CA -0.761 57.364 58.100 0.042 0.000 1.348 22 Y CB -0.580 37.785 38.460 -0.159 0.000 1.174 22 Y HN 0.113 nan 8.280 nan 0.000 0.523 23 G N -0.601 108.393 108.800 0.324 0.000 2.557 23 G HA2 0.475 4.434 3.960 -0.002 0.000 0.292 23 G HA3 0.475 4.434 3.960 -0.002 0.000 0.292 23 G C -0.315 174.719 174.900 0.224 0.000 1.237 23 G CA -0.132 45.109 45.100 0.236 0.000 0.978 23 G HN 0.237 nan 8.290 nan 0.000 0.498 24 S N -2.033 113.732 115.700 0.109 0.000 2.880 24 S HA 0.750 5.218 4.470 -0.002 0.000 0.308 24 S C -2.205 172.490 174.600 0.158 0.000 1.195 24 S CA -0.524 57.693 58.200 0.029 0.000 0.866 24 S CB 1.369 64.494 63.200 -0.124 0.000 1.254 24 S HN 1.043 nan 8.310 nan 0.000 0.571 25 F N 1.579 121.480 119.950 -0.081 0.000 2.630 25 F HA 0.674 5.200 4.527 -0.002 0.000 0.325 25 F C -1.984 173.772 175.800 -0.073 0.000 1.184 25 F CA -0.851 57.114 58.000 -0.058 0.000 1.011 25 F CB 1.066 40.008 39.000 -0.098 0.000 1.268 25 F HN 0.299 nan 8.300 nan 0.000 0.480 26 V N 6.072 125.942 119.914 -0.072 0.000 2.376 26 V HA 0.393 4.512 4.120 -0.002 0.000 0.287 26 V C -0.332 175.456 176.094 -0.510 0.000 1.015 26 V CA -0.626 61.470 62.300 -0.340 0.000 0.834 26 V CB 1.491 33.283 31.823 -0.050 0.000 1.001 26 V HN 0.803 nan 8.190 nan 0.000 0.428 27 E N 2.905 122.640 120.200 -0.774 0.000 2.227 27 E HA 0.352 4.701 4.350 -0.002 0.000 0.268 27 E C -0.235 175.982 176.600 -0.639 0.000 0.990 27 E CA -0.795 55.231 56.400 -0.623 0.000 0.856 27 E CB 0.933 30.279 29.700 -0.590 0.000 1.159 27 E HN 0.717 nan 8.360 nan 0.000 0.401 28 H N 3.602 122.130 119.070 -0.903 0.000 3.220 28 H HA 0.151 4.706 4.556 -0.002 0.000 0.225 28 H C -0.525 174.413 175.328 -0.651 0.000 1.869 28 H CA 0.144 55.588 56.048 -1.007 0.000 1.428 28 H CB -0.301 28.280 29.762 -1.968 0.000 1.792 28 H HN 0.227 nan 8.280 nan 0.000 0.595 29 L N 0.143 121.071 121.223 -0.491 0.000 2.381 29 L HA 0.415 4.754 4.340 -0.002 0.000 0.268 29 L C 0.971 177.562 176.870 -0.465 0.000 0.997 29 L CA -0.213 54.298 54.840 -0.549 0.000 0.818 29 L CB 1.543 43.114 42.059 -0.814 0.000 1.310 29 L HN 0.634 nan 8.230 nan 0.000 0.416 30 G N 3.743 112.306 108.800 -0.395 0.000 2.698 30 G HA2 -0.374 3.584 3.960 -0.002 0.000 0.337 30 G HA3 -0.374 3.584 3.960 -0.002 0.000 0.337 30 G C 0.519 175.296 174.900 -0.206 0.000 1.286 30 G CA 0.758 45.685 45.100 -0.288 0.000 1.000 30 G HN 0.746 nan 8.290 nan 0.000 0.547 31 R N 1.144 121.510 120.500 -0.224 0.000 2.609 31 R HA 0.513 4.852 4.340 -0.002 0.000 0.326 31 R C 2.235 178.390 176.300 -0.242 0.000 1.090 31 R CA 0.553 56.549 56.100 -0.173 0.000 1.072 31 R CB 0.226 30.444 30.300 -0.137 0.000 1.330 31 R HN 0.521 nan 8.270 nan 0.000 0.572 32 A N 0.510 123.131 122.820 -0.333 0.000 1.873 32 A HA -0.065 4.254 4.320 -0.002 0.000 0.215 32 A C 1.907 179.237 177.584 -0.423 0.000 1.186 32 A CA 1.250 53.051 52.037 -0.392 0.000 0.616 32 A CB 0.009 18.723 19.000 -0.478 0.000 0.823 32 A HN 0.112 nan 8.150 nan 0.000 0.442 33 V N -1.703 117.912 119.914 -0.498 0.000 2.465 33 V HA 0.036 4.154 4.120 -0.002 0.000 0.230 33 V C 0.705 176.534 176.094 -0.442 0.000 1.084 33 V CA 0.324 62.245 62.300 -0.630 0.000 1.092 33 V CB -0.965 30.220 31.823 -1.063 0.000 0.730 33 V HN 0.497 nan 8.190 nan 0.000 0.491 34 Y N 1.338 121.573 120.300 -0.108 0.000 2.442 34 Y HA 0.293 4.842 4.550 -0.002 0.000 0.330 34 Y C 0.953 176.818 175.900 -0.059 0.000 1.129 34 Y CA 0.134 58.236 58.100 0.003 0.000 1.365 34 Y CB -0.247 38.225 38.460 0.021 0.000 1.233 34 Y HN 0.390 nan 8.280 nan 0.000 0.529 35 D N 0.538 120.988 120.400 0.083 0.000 2.772 35 D HA -0.160 4.479 4.640 -0.002 0.000 0.233 35 D C 0.353 176.618 176.300 -0.058 0.000 1.143 35 D CA 1.324 55.324 54.000 0.000 0.000 0.700 35 D CB -0.936 39.867 40.800 0.005 0.000 1.076 35 D HN 0.898 nan 8.370 nan 0.000 0.430 36 G N -0.845 107.903 108.800 -0.086 0.000 3.341 36 G HA2 0.351 4.309 3.960 -0.002 0.000 0.186 36 G HA3 0.351 4.309 3.960 -0.002 0.000 0.186 36 G C 1.137 175.968 174.900 -0.115 0.000 1.430 36 G CA 0.103 45.122 45.100 -0.134 0.000 0.961 36 G HN 0.401 nan 8.290 nan 0.000 0.767 37 L N -1.180 119.922 121.223 -0.201 0.000 2.131 37 L HA 0.301 4.639 4.340 -0.002 0.000 0.210 37 L C 1.140 178.004 176.870 -0.010 0.000 1.092 37 L CA 1.191 55.906 54.840 -0.208 0.000 0.759 37 L CB -0.660 40.942 42.059 -0.761 0.000 0.903 37 L HN 0.222 nan 8.230 nan 0.000 0.435 38 Y N 1.734 121.935 120.300 -0.165 0.000 2.369 38 Y HA 0.543 5.092 4.550 -0.001 0.000 0.337 38 Y C -0.737 175.156 175.900 -0.011 0.000 0.961 38 Y CA -0.902 57.184 58.100 -0.023 0.000 1.186 38 Y CB 0.618 39.010 38.460 -0.113 0.000 1.139 38 Y HN 0.250 nan 8.280 nan 0.000 0.494 39 Q N 8.270 127.845 119.800 -0.375 0.000 3.255 39 Q HA 0.216 4.555 4.340 -0.002 0.000 0.231 39 Q C -2.288 173.477 176.000 -0.392 0.000 0.935 39 Q CA -1.880 53.724 55.803 -0.331 0.000 0.714 39 Q CB 1.682 30.341 28.738 -0.132 0.000 1.345 39 Q HN 0.490 nan 8.270 nan 0.000 0.463 40 P HA -0.256 nan 4.420 nan 0.000 0.214 40 P C 1.313 178.499 177.300 -0.190 0.000 1.172 40 P CA 1.958 64.829 63.100 -0.382 0.000 0.925 40 P CB 0.178 31.701 31.700 -0.294 0.000 0.793 41 G N -1.412 107.305 108.800 -0.137 0.000 2.484 41 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.218 41 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.218 41 G C 0.873 175.733 174.900 -0.067 0.000 1.130 41 G CA -0.030 45.021 45.100 -0.081 0.000 0.784 41 G HN 0.295 nan 8.290 nan 0.000 0.543 42 N N 0.932 119.585 118.700 -0.078 0.000 2.454 42 N HA -0.032 4.706 4.740 -0.002 0.000 0.254 42 N C 1.705 177.192 175.510 -0.038 0.000 1.228 42 N CA 0.678 53.697 53.050 -0.052 0.000 0.900 42 N CB 0.964 39.420 38.487 -0.052 0.000 1.089 42 N HN 0.147 nan 8.380 nan 0.000 0.449 43 S N 2.326 118.012 115.700 -0.024 0.000 2.607 43 S HA 0.044 4.513 4.470 -0.002 0.000 0.224 43 S C 0.881 175.476 174.600 -0.007 0.000 0.969 43 S CA 0.613 58.804 58.200 -0.015 0.000 0.927 43 S CB 0.104 63.297 63.200 -0.011 0.000 0.772 43 S HN 0.579 nan 8.310 nan 0.000 0.533 44 K N 1.206 121.604 120.400 -0.005 0.000 2.440 44 K HA 0.336 4.654 4.320 -0.002 0.000 0.206 44 K C -0.444 176.167 176.600 0.018 0.000 1.025 44 K CA -0.158 56.134 56.287 0.008 0.000 1.135 44 K CB 0.697 33.205 32.500 0.012 0.000 0.856 44 K HN 0.193 nan 8.250 nan 0.000 0.502 45 S N 1.468 117.170 115.700 0.003 0.000 2.593 45 S HA 0.161 4.630 4.470 -0.002 0.000 0.297 45 S C -0.358 174.246 174.600 0.007 0.000 1.112 45 S CA -1.016 57.189 58.200 0.008 0.000 1.043 45 S CB 1.395 64.568 63.200 -0.045 0.000 1.054 45 S HN 0.284 nan 8.310 nan 0.000 0.516 46 D N 0.962 121.379 120.400 0.028 0.000 2.469 46 D HA 0.222 4.861 4.640 -0.002 0.000 0.278 46 D C 0.632 176.911 176.300 -0.034 0.000 1.231 46 D CA -0.471 53.540 54.000 0.018 0.000 1.075 46 D CB 0.046 40.889 40.800 0.071 0.000 1.121 46 D HN 0.380 nan 8.370 nan 0.000 0.571 47 E N -0.849 119.335 120.200 -0.027 0.000 2.204 47 E HA -0.056 4.293 4.350 -0.002 0.000 0.194 47 E C 0.840 177.384 176.600 -0.094 0.000 0.989 47 E CA 0.991 57.366 56.400 -0.042 0.000 0.824 47 E CB -0.208 29.485 29.700 -0.012 0.000 0.756 47 E HN 0.365 nan 8.360 nan 0.000 0.477 48 D N -0.651 119.643 120.400 -0.176 0.000 2.349 48 D HA 0.093 4.731 4.640 -0.002 0.000 0.215 48 D C 1.048 177.014 176.300 -0.556 0.000 1.016 48 D CA 0.886 54.653 54.000 -0.390 0.000 0.870 48 D CB 0.532 40.990 40.800 -0.571 0.000 0.917 48 D HN 0.308 nan 8.370 nan 0.000 0.524 49 G N 0.671 109.252 108.800 -0.364 0.000 2.141 49 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.242 49 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.242 49 G C -0.050 174.714 174.900 -0.226 0.000 0.982 49 G CA -0.463 44.440 45.100 -0.329 0.000 0.662 49 G HN 0.158 nan 8.290 nan 0.000 0.527 50 F N 1.693 121.699 119.950 0.094 0.000 2.420 50 F HA 0.544 5.069 4.527 -0.002 0.000 0.352 50 F C 1.283 177.134 175.800 0.086 0.000 1.108 50 F CA -1.521 56.565 58.000 0.144 0.000 1.162 50 F CB 0.664 39.850 39.000 0.310 0.000 1.118 50 F HN -0.113 nan 8.300 nan 0.000 0.510 51 R N 3.806 124.459 120.500 0.255 0.000 2.483 51 R HA -0.017 4.322 4.340 -0.002 0.000 0.329 51 R C 1.150 177.546 176.300 0.160 0.000 0.961 51 R CA 0.182 56.367 56.100 0.143 0.000 1.041 51 R CB 0.103 30.455 30.300 0.088 0.000 0.930 51 R HN 0.764 nan 8.270 nan 0.000 0.413 52 K N 1.613 122.079 120.400 0.111 0.000 2.097 52 K HA -0.183 4.135 4.320 -0.002 0.000 0.206 52 K C 1.289 177.921 176.600 0.052 0.000 1.049 52 K CA 1.921 58.257 56.287 0.081 0.000 0.933 52 K CB 0.098 32.630 32.500 0.054 0.000 0.717 52 K HN 0.576 nan 8.250 nan 0.000 0.442 53 D N 0.620 121.046 120.400 0.045 0.000 2.178 53 D HA -0.132 4.506 4.640 -0.002 0.000 0.201 53 D C 1.792 178.111 176.300 0.032 0.000 0.980 53 D CA 0.934 54.951 54.000 0.029 0.000 0.842 53 D CB -0.541 40.273 40.800 0.024 0.000 0.948 53 D HN 0.000 nan 8.370 nan 0.000 0.472 54 V N 0.534 120.482 119.914 0.057 0.000 2.379 54 V HA -0.147 3.972 4.120 -0.002 0.000 0.245 54 V C 2.642 178.779 176.094 0.072 0.000 1.044 54 V CA 0.905 63.248 62.300 0.072 0.000 1.036 54 V CB -0.465 31.423 31.823 0.108 0.000 0.664 54 V HN 0.075 nan 8.190 nan 0.000 0.453 55 I N 0.024 120.629 120.570 0.059 0.000 2.194 55 I HA -0.232 3.937 4.170 -0.002 0.000 0.246 55 I C 2.576 178.639 176.117 -0.090 0.000 1.093 55 I CA 1.525 62.772 61.300 -0.088 0.000 1.355 55 I CB -0.377 37.555 38.000 -0.113 0.000 1.046 55 I HN 0.274 nan 8.210 nan 0.000 0.413 56 E N 0.236 120.418 120.200 -0.030 0.000 2.077 56 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 56 E C 2.353 178.958 176.600 0.009 0.000 0.989 56 E CA 1.242 57.631 56.400 -0.018 0.000 0.800 56 E CB -0.391 29.308 29.700 -0.001 0.000 0.746 56 E HN 0.484 nan 8.360 nan 0.000 0.452 57 L N 0.163 121.406 121.223 0.032 0.000 2.109 57 L HA -0.118 4.221 4.340 -0.002 0.000 0.207 57 L C 2.512 179.446 176.870 0.107 0.000 1.086 57 L CA 0.496 55.406 54.840 0.116 0.000 0.760 57 L CB -0.411 41.711 42.059 0.105 0.000 0.910 57 L HN -0.034 nan 8.230 nan 0.000 0.437 58 V N 0.009 119.920 119.914 -0.005 0.000 2.287 58 V HA -0.310 3.809 4.120 -0.002 0.000 0.248 58 V C 2.506 178.531 176.094 -0.114 0.000 1.053 58 V CA 1.767 64.008 62.300 -0.098 0.000 1.027 58 V CB -0.554 31.161 31.823 -0.179 0.000 0.646 58 V HN 0.406 nan 8.190 nan 0.000 0.447 59 K N -0.396 119.936 120.400 -0.112 0.000 2.152 59 K HA -0.257 4.062 4.320 -0.002 0.000 0.206 59 K C 2.215 178.795 176.600 -0.033 0.000 1.048 59 K CA 1.714 57.945 56.287 -0.094 0.000 0.933 59 K CB -0.172 32.272 32.500 -0.094 0.000 0.721 59 K HN 0.551 nan 8.250 nan 0.000 0.447 60 E N 0.811 121.030 120.200 0.030 0.000 2.110 60 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 60 E C 1.897 178.538 176.600 0.068 0.000 0.988 60 E CA 0.741 57.207 56.400 0.110 0.000 0.804 60 E CB 0.083 29.940 29.700 0.260 0.000 0.745 60 E HN 0.229 nan 8.360 nan 0.000 0.458 61 L N 0.997 122.188 121.223 -0.053 0.000 2.217 61 L HA -0.103 4.236 4.340 -0.002 0.000 0.211 61 L C 0.029 176.882 176.870 -0.029 0.000 1.107 61 L CA 0.464 55.218 54.840 -0.143 0.000 0.783 61 L CB -0.998 40.875 42.059 -0.310 0.000 0.919 61 L HN 0.254 nan 8.230 nan 0.000 0.442 62 N N -0.584 118.089 118.700 -0.044 0.000 2.524 62 N HA -0.205 4.534 4.740 -0.002 0.000 0.299 62 N C -1.070 174.458 175.510 0.029 0.000 1.414 62 N CA 0.206 53.233 53.050 -0.039 0.000 0.670 62 N CB -1.027 37.428 38.487 -0.054 0.000 1.018 62 N HN -0.061 nan 8.380 nan 0.000 0.488 63 V N 3.810 123.728 119.914 0.007 0.000 2.313 63 V HA 0.357 4.476 4.120 -0.002 0.000 0.278 63 V C -1.290 174.817 176.094 0.022 0.000 1.017 63 V CA -1.266 61.077 62.300 0.071 0.000 0.823 63 V CB 1.668 33.500 31.823 0.016 0.000 1.010 63 V HN 0.686 nan 8.190 nan 0.000 0.443 64 P HA 0.117 nan 4.420 nan 0.000 0.226 64 P C 0.150 177.457 177.300 0.011 0.000 1.153 64 P CA 0.943 64.058 63.100 0.025 0.000 0.777 64 P CB 0.567 32.299 31.700 0.054 0.000 0.794 65 I N -1.030 119.561 120.570 0.034 0.000 2.649 65 I HA 0.331 4.499 4.170 -0.002 0.000 0.289 65 I C -1.576 174.579 176.117 0.064 0.000 1.222 65 I CA -1.141 60.177 61.300 0.030 0.000 1.046 65 I CB 1.925 39.936 38.000 0.018 0.000 1.272 65 I HN -0.374 nan 8.210 nan 0.000 0.425 66 I N 6.877 127.502 120.570 0.092 0.000 2.433 66 I HA 0.468 4.637 4.170 -0.002 0.000 0.292 66 I C -0.022 176.224 176.117 0.215 0.000 1.001 66 I CA -0.632 60.781 61.300 0.189 0.000 1.119 66 I CB 1.726 39.909 38.000 0.305 0.000 1.289 66 I HN 0.498 nan 8.210 nan 0.000 0.438 67 R N 5.670 126.302 120.500 0.221 0.000 2.390 67 R HA 0.375 4.713 4.340 -0.002 0.000 0.291 67 R C -1.830 174.682 176.300 0.353 0.000 1.070 67 R CA -0.126 56.085 56.100 0.186 0.000 1.014 67 R CB 0.767 31.066 30.300 -0.002 0.000 1.007 67 R HN 0.642 nan 8.270 nan 0.000 0.466 68 Y N 5.620 125.945 120.300 0.042 0.000 2.521 68 Y HA 0.299 4.848 4.550 -0.002 0.000 0.328 68 Y C -2.431 173.423 175.900 -0.077 0.000 1.151 68 Y CA -1.799 56.239 58.100 -0.104 0.000 1.054 68 Y CB 2.499 40.712 38.460 -0.410 0.000 1.338 68 Y HN 0.525 nan 8.280 nan 0.000 0.453 69 P HA 0.404 nan 4.420 nan 0.000 0.269 69 P C -0.243 176.912 177.300 -0.241 0.000 1.478 69 P CA 0.498 62.948 63.100 -1.083 0.000 1.045 69 P CB 0.978 31.824 31.700 -1.423 0.000 1.512 70 G N -1.814 107.054 108.800 0.114 0.000 2.356 70 G HA2 0.513 4.471 3.960 -0.002 0.000 0.294 70 G HA3 0.513 4.471 3.960 -0.002 0.000 0.294 70 G C -0.730 174.332 174.900 0.271 0.000 1.423 70 G CA 0.047 45.372 45.100 0.375 0.000 0.806 70 G HN 0.262 nan 8.290 nan 0.000 0.527 71 G N -0.950 108.027 108.800 0.295 0.000 2.730 71 G HA2 -0.109 3.849 3.960 -0.002 0.000 0.686 71 G HA3 -0.109 3.849 3.960 -0.002 0.000 0.686 71 G C 0.650 175.780 174.900 0.383 0.000 1.343 71 G CA 0.414 45.828 45.100 0.524 0.000 0.826 71 G HN 1.163 nan 8.290 nan 0.000 0.582 72 N N -0.601 118.346 118.700 0.412 0.000 2.192 72 N HA -0.163 4.576 4.740 -0.002 0.000 0.188 72 N C 2.072 177.690 175.510 0.180 0.000 1.013 72 N CA 1.785 54.972 53.050 0.229 0.000 0.863 72 N CB -0.120 38.404 38.487 0.061 0.000 0.990 72 N HN 0.555 nan 8.380 nan 0.000 0.430 73 F N 1.563 121.609 119.950 0.161 0.000 2.087 73 F HA -0.251 4.275 4.527 -0.002 0.000 0.299 73 F C 2.241 178.056 175.800 0.025 0.000 1.100 73 F CA 1.134 59.190 58.000 0.095 0.000 1.226 73 F CB -0.674 38.377 39.000 0.085 0.000 0.983 73 F HN -0.140 nan 8.300 nan 0.000 0.479 74 V N -0.466 119.481 119.914 0.055 0.000 2.594 74 V HA -0.262 3.857 4.120 -0.002 0.000 0.253 74 V C 2.209 178.271 176.094 -0.054 0.000 1.069 74 V CA 2.376 64.661 62.300 -0.025 0.000 1.082 74 V CB -0.611 31.255 31.823 0.072 0.000 0.680 74 V HN 0.468 nan 8.190 nan 0.000 0.469 75 S N 0.365 116.038 115.700 -0.044 0.000 2.507 75 S HA -0.089 4.380 4.470 -0.002 0.000 0.235 75 S C 1.408 175.952 174.600 -0.093 0.000 0.988 75 S CA 1.357 59.527 58.200 -0.049 0.000 0.944 75 S CB -0.344 62.840 63.200 -0.025 0.000 0.762 75 S HN 0.749 nan 8.310 nan 0.000 0.526 76 N N -0.141 118.480 118.700 -0.132 0.000 2.387 76 N HA 0.138 4.876 4.740 -0.002 0.000 0.259 76 N C -0.999 174.430 175.510 -0.134 0.000 1.369 76 N CA -0.382 52.601 53.050 -0.111 0.000 0.867 76 N CB 0.186 38.677 38.487 0.007 0.000 1.341 76 N HN 0.194 nan 8.380 nan 0.000 0.495 77 Y N 0.485 120.525 120.300 -0.434 0.000 2.299 77 Y HA 0.452 5.001 4.550 -0.002 0.000 0.326 77 Y C -1.061 174.586 175.900 -0.422 0.000 1.164 77 Y CA -0.665 57.198 58.100 -0.395 0.000 1.234 77 Y CB 0.341 38.532 38.460 -0.449 0.000 1.219 77 Y HN -0.044 nan 8.280 nan 0.000 0.497 78 F N 6.793 126.359 119.950 -0.641 0.000 2.443 78 F HA 0.155 4.681 4.527 -0.002 0.000 0.369 78 F C 0.492 175.776 175.800 -0.860 0.000 1.090 78 F CA -1.210 56.447 58.000 -0.571 0.000 1.129 78 F CB 0.329 39.108 39.000 -0.368 0.000 1.367 78 F HN 0.782 nan 8.300 nan 0.000 0.465 79 W N 1.581 122.488 121.300 -0.655 0.000 2.341 79 W HA -0.179 4.480 4.660 -0.002 0.000 0.283 79 W C 0.511 176.892 176.519 -0.231 0.000 1.215 79 W CA 1.441 58.469 57.345 -0.527 0.000 1.211 79 W CB -0.620 28.762 29.460 -0.130 0.000 1.131 79 W HN 0.424 nan 8.180 nan 0.000 0.552 80 E N 1.123 120.758 120.200 -0.941 0.000 2.204 80 E HA -0.179 4.169 4.350 -0.002 0.000 0.195 80 E C 1.473 177.910 176.600 -0.271 0.000 0.990 80 E CA 1.783 57.735 56.400 -0.747 0.000 0.821 80 E CB -0.508 28.707 29.700 -0.808 0.000 0.750 80 E HN 0.143 nan 8.360 nan 0.000 0.477 81 D N -0.468 119.792 120.400 -0.232 0.000 2.350 81 D HA -0.055 4.584 4.640 -0.002 0.000 0.216 81 D C 1.584 177.905 176.300 0.037 0.000 0.968 81 D CA 1.123 55.070 54.000 -0.088 0.000 0.894 81 D CB -0.119 40.639 40.800 -0.071 0.000 0.909 81 D HN 0.323 nan 8.370 nan 0.000 0.520 82 G N 0.001 108.855 108.800 0.089 0.000 3.159 82 G HA2 0.258 4.216 3.960 -0.002 0.000 0.232 82 G HA3 0.258 4.216 3.960 -0.002 0.000 0.232 82 G C 0.624 175.643 174.900 0.199 0.000 1.116 82 G CA 0.129 45.366 45.100 0.228 0.000 0.767 82 G HN 0.226 nan 8.290 nan 0.000 0.547 83 V N -3.067 116.930 119.914 0.138 0.000 3.096 83 V HA 0.986 5.104 4.120 -0.002 0.000 0.319 83 V C 0.705 176.710 176.094 -0.148 0.000 1.103 83 V CA -0.325 62.042 62.300 0.111 0.000 1.016 83 V CB 0.932 32.941 31.823 0.310 0.000 1.090 83 V HN 1.342 nan 8.190 nan 0.000 0.449 84 G N 1.401 109.833 108.800 -0.612 0.000 2.725 84 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.220 84 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.220 84 G C -2.982 171.774 174.900 -0.240 0.000 1.357 84 G CA -0.404 44.201 45.100 -0.825 0.000 0.866 84 G HN 0.983 nan 8.290 nan 0.000 0.548 85 P HA 0.258 nan 4.420 nan 0.000 0.263 85 P C 1.514 178.816 177.300 0.002 0.000 1.195 85 P CA 0.403 63.496 63.100 -0.012 0.000 0.762 85 P CB 0.751 32.462 31.700 0.018 0.000 0.799 86 V N 2.253 122.183 119.914 0.026 0.000 2.380 86 V HA -0.310 3.808 4.120 -0.002 0.000 0.251 86 V C 1.443 177.562 176.094 0.042 0.000 1.063 86 V CA 1.910 64.238 62.300 0.046 0.000 1.055 86 V CB -1.552 30.311 31.823 0.067 0.000 0.657 86 V HN 0.381 nan 8.190 nan 0.000 0.455 87 E N 0.880 121.100 120.200 0.034 0.000 2.268 87 E HA -0.103 4.246 4.350 -0.002 0.000 0.195 87 E C 1.384 177.996 176.600 0.020 0.000 0.995 87 E CA 1.273 57.690 56.400 0.028 0.000 0.836 87 E CB -0.387 29.328 29.700 0.025 0.000 0.763 87 E HN 0.659 nan 8.360 nan 0.000 0.491 88 D N 0.050 120.459 120.400 0.016 0.000 2.363 88 D HA 0.067 4.705 4.640 -0.002 0.000 0.214 88 D C -0.173 176.129 176.300 0.003 0.000 1.093 88 D CA 0.019 54.023 54.000 0.007 0.000 0.837 88 D CB 0.241 41.045 40.800 0.007 0.000 0.948 88 D HN 0.042 nan 8.370 nan 0.000 0.507 89 R N 1.996 122.505 120.500 0.016 0.000 2.265 89 R HA 0.312 4.651 4.340 -0.002 0.000 0.314 89 R C -2.190 174.124 176.300 0.023 0.000 1.053 89 R CA -1.231 54.883 56.100 0.023 0.000 0.931 89 R CB 0.723 31.056 30.300 0.055 0.000 1.024 89 R HN 0.012 nan 8.270 nan 0.000 0.457 90 P HA 0.209 nan 4.420 nan 0.000 0.281 90 P C -0.896 176.423 177.300 0.032 0.000 1.249 90 P CA -0.651 62.450 63.100 0.002 0.000 0.810 90 P CB 0.956 32.636 31.700 -0.033 0.000 1.008 91 R N 2.109 122.626 120.500 0.028 0.000 2.267 91 R HA 0.317 4.655 4.340 -0.002 0.000 0.319 91 R C 0.443 176.774 176.300 0.052 0.000 1.067 91 R CA -0.292 55.839 56.100 0.051 0.000 0.936 91 R CB 0.423 30.744 30.300 0.034 0.000 1.006 91 R HN 0.328 nan 8.270 nan 0.000 0.452 92 R N 2.746 123.307 120.500 0.102 0.000 2.732 92 R HA 0.364 4.702 4.340 -0.002 0.000 0.278 92 R C -0.331 176.066 176.300 0.162 0.000 0.976 92 R CA -1.061 55.101 56.100 0.102 0.000 0.963 92 R CB 1.039 31.415 30.300 0.126 0.000 1.150 92 R HN 0.486 nan 8.270 nan 0.000 0.478 93 L N 1.861 123.167 121.223 0.138 0.000 2.410 93 L HA 0.083 4.421 4.340 -0.002 0.000 0.273 93 L C 0.392 177.451 176.870 0.315 0.000 1.144 93 L CA -0.160 54.830 54.840 0.250 0.000 0.863 93 L CB 0.216 42.351 42.059 0.126 0.000 1.140 93 L HN 0.429 nan 8.230 nan 0.000 0.463 94 D N 3.560 124.208 120.400 0.414 0.000 2.396 94 D HA 0.219 4.858 4.640 -0.002 0.000 0.225 94 D C 0.844 177.313 176.300 0.281 0.000 1.121 94 D CA -0.291 53.910 54.000 0.335 0.000 0.853 94 D CB 1.054 42.125 40.800 0.453 0.000 1.043 94 D HN 0.355 nan 8.370 nan 0.000 0.500 95 L N 3.113 124.452 121.223 0.194 0.000 2.179 95 L HA 0.034 4.373 4.340 -0.002 0.000 0.208 95 L C 2.370 179.196 176.870 -0.073 0.000 1.096 95 L CA 0.652 55.565 54.840 0.121 0.000 0.779 95 L CB -0.608 41.521 42.059 0.117 0.000 0.922 95 L HN 0.450 nan 8.230 nan 0.000 0.443 96 A N 0.471 123.207 122.820 -0.141 0.000 1.884 96 A HA -0.234 4.085 4.320 -0.002 0.000 0.219 96 A C 1.537 178.633 177.584 -0.813 0.000 1.197 96 A CA 2.096 53.824 52.037 -0.514 0.000 0.637 96 A CB -0.784 17.928 19.000 -0.481 0.000 0.827 96 A HN 0.643 nan 8.150 nan 0.000 0.450 97 W N -2.451 118.863 121.300 0.024 0.000 2.684 97 W HA 0.460 5.119 4.660 -0.002 0.000 0.381 97 W C 0.179 176.565 176.519 -0.221 0.000 0.975 97 W CA -0.433 56.873 57.345 -0.064 0.000 1.789 97 W CB 0.800 30.244 29.460 -0.026 0.000 1.161 97 W HN 0.025 nan 8.180 nan 0.000 0.564 98 K N 0.770 121.006 120.400 -0.272 0.000 3.150 98 K HA -0.173 4.146 4.320 -0.002 0.000 0.267 98 K C -0.716 175.448 176.600 -0.726 0.000 1.028 98 K CA 0.700 56.396 56.287 -0.985 0.000 0.753 98 K CB -2.191 29.773 32.500 -0.893 0.000 1.288 98 K HN 0.115 nan 8.250 nan 0.000 0.473 99 S N -0.235 115.394 115.700 -0.117 0.000 2.599 99 S HA 0.662 5.130 4.470 -0.002 0.000 0.287 99 S C -0.085 174.746 174.600 0.384 0.000 1.105 99 S CA -1.114 57.179 58.200 0.155 0.000 0.899 99 S CB 2.046 65.343 63.200 0.161 0.000 1.100 99 S HN 0.140 nan 8.310 nan 0.000 0.482 100 I N 2.434 123.191 120.570 0.312 0.000 2.325 100 I HA 0.319 4.487 4.170 -0.002 0.000 0.291 100 I C 0.221 176.450 176.117 0.187 0.000 1.019 100 I CA -0.316 61.138 61.300 0.256 0.000 1.302 100 I CB 0.899 39.003 38.000 0.174 0.000 1.401 100 I HN 0.695 nan 8.210 nan 0.000 0.485 101 E N 10.381 130.727 120.200 0.243 0.000 2.081 101 E HA 0.315 4.664 4.350 -0.002 0.000 0.281 101 E C -1.907 174.796 176.600 0.173 0.000 0.986 101 E CA -1.940 54.621 56.400 0.268 0.000 0.796 101 E CB 1.210 31.198 29.700 0.482 0.000 1.085 101 E HN 0.256 nan 8.360 nan 0.000 0.398 102 P HA -0.051 nan 4.420 nan 0.000 0.233 102 P C -0.504 176.878 177.300 0.135 0.000 1.167 102 P CA 0.304 63.410 63.100 0.010 0.000 0.770 102 P CB 0.186 31.782 31.700 -0.174 0.000 0.837 103 N N -0.403 118.466 118.700 0.280 0.000 2.708 103 N HA -0.179 4.560 4.740 -0.002 0.000 0.251 103 N C 1.048 176.730 175.510 0.285 0.000 1.123 103 N CA 0.679 53.932 53.050 0.338 0.000 0.739 103 N CB -1.417 37.227 38.487 0.262 0.000 1.113 103 N HN 0.416 nan 8.380 nan 0.000 0.561 104 Q N -0.374 119.614 119.800 0.314 0.000 2.167 104 Q HA -0.022 4.317 4.340 -0.002 0.000 0.202 104 Q C 0.431 176.466 176.000 0.058 0.000 0.970 104 Q CA 0.976 56.908 55.803 0.216 0.000 0.855 104 Q CB 0.372 29.300 28.738 0.317 0.000 0.911 104 Q HN 0.182 nan 8.270 nan 0.000 0.438 105 V N 0.838 120.792 119.914 0.066 0.000 2.328 105 V HA 0.472 4.590 4.120 -0.002 0.000 0.278 105 V C 0.333 176.587 176.094 0.266 0.000 1.021 105 V CA -0.303 61.972 62.300 -0.041 0.000 0.838 105 V CB 1.055 32.662 31.823 -0.360 0.000 0.999 105 V HN 0.237 nan 8.190 nan 0.000 0.447 106 G N 3.019 111.976 108.800 0.263 0.000 3.211 106 G HA2 0.568 4.527 3.960 -0.002 0.000 0.262 106 G HA3 0.568 4.527 3.960 -0.002 0.000 0.262 106 G C 0.761 175.864 174.900 0.338 0.000 1.352 106 G CA -0.744 44.579 45.100 0.371 0.000 1.004 106 G HN 0.497 nan 8.290 nan 0.000 0.559 107 I N 0.395 121.185 120.570 0.367 0.000 2.074 107 I HA -0.328 3.840 4.170 -0.002 0.000 0.238 107 I C 2.560 178.788 176.117 0.185 0.000 1.037 107 I CA 1.679 63.137 61.300 0.263 0.000 1.301 107 I CB -0.217 37.952 38.000 0.282 0.000 1.016 107 I HN 0.347 nan 8.210 nan 0.000 0.400 108 N N 0.534 119.415 118.700 0.301 0.000 2.104 108 N HA -0.194 4.545 4.740 -0.002 0.000 0.190 108 N C 1.836 177.493 175.510 0.245 0.000 1.024 108 N CA 1.538 54.782 53.050 0.325 0.000 0.853 108 N CB -0.419 38.301 38.487 0.389 0.000 1.008 108 N HN 0.433 nan 8.380 nan 0.000 0.424 109 E N 0.394 120.735 120.200 0.235 0.000 2.031 109 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 109 E C 1.710 178.479 176.600 0.283 0.000 0.994 109 E CA 0.690 57.257 56.400 0.278 0.000 0.800 109 E CB -0.458 29.349 29.700 0.178 0.000 0.752 109 E HN 0.274 nan 8.360 nan 0.000 0.447 110 F N 0.903 120.828 119.950 -0.043 0.000 2.161 110 F HA -0.179 4.347 4.527 -0.002 0.000 0.300 110 F C 2.101 177.805 175.800 -0.160 0.000 1.089 110 F CA 1.340 59.194 58.000 -0.243 0.000 1.282 110 F CB -0.442 38.112 39.000 -0.743 0.000 1.010 110 F HN 0.029 nan 8.300 nan 0.000 0.485 111 A N 0.746 123.517 122.820 -0.081 0.000 1.908 111 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 111 A C 2.103 179.636 177.584 -0.085 0.000 1.181 111 A CA 2.122 54.060 52.037 -0.166 0.000 0.627 111 A CB -0.769 18.013 19.000 -0.363 0.000 0.818 111 A HN 0.582 nan 8.150 nan 0.000 0.445 112 K N -2.372 118.057 120.400 0.049 0.000 2.366 112 K HA -0.095 4.224 4.320 -0.002 0.000 0.198 112 K C 1.701 178.292 176.600 -0.014 0.000 1.044 112 K CA 0.964 57.310 56.287 0.099 0.000 0.973 112 K CB -0.328 32.317 32.500 0.241 0.000 0.767 112 K HN 0.575 nan 8.250 nan 0.000 0.475 113 W N 1.418 122.427 121.300 -0.485 0.000 2.418 113 W HA -0.079 4.579 4.660 -0.003 0.000 0.292 113 W C 1.485 177.578 176.519 -0.710 0.000 1.213 113 W CA 0.696 57.440 57.345 -1.000 0.000 1.283 113 W CB -0.250 28.297 29.460 -1.522 0.000 1.119 113 W HN 0.100 nan 8.180 nan 0.000 0.542 114 C N 0.927 119.865 119.300 -0.604 0.000 2.440 114 C HA -0.131 4.328 4.460 -0.002 0.000 0.278 114 C C 2.679 177.400 174.990 -0.448 0.000 1.295 114 C CA 1.164 59.821 59.018 -0.600 0.000 1.738 114 C CB -1.038 26.453 27.740 -0.414 0.000 1.987 114 C HN 0.263 nan 8.230 nan 0.000 0.492 115 K N 1.140 121.362 120.400 -0.297 0.000 2.032 115 K HA -0.188 4.131 4.320 -0.002 0.000 0.209 115 K C 1.920 178.367 176.600 -0.254 0.000 1.048 115 K CA 1.425 57.593 56.287 -0.199 0.000 0.927 115 K CB -0.336 32.108 32.500 -0.094 0.000 0.712 115 K HN 0.552 nan 8.250 nan 0.000 0.441 116 K N 0.866 121.067 120.400 -0.331 0.000 2.280 116 K HA -0.081 4.237 4.320 -0.002 0.000 0.202 116 K C 1.606 177.949 176.600 -0.429 0.000 1.047 116 K CA 1.132 57.221 56.287 -0.329 0.000 0.942 116 K CB 0.087 32.402 32.500 -0.310 0.000 0.739 116 K HN 0.121 nan 8.250 nan 0.000 0.457 117 V N -1.958 117.596 119.914 -0.600 0.000 3.121 117 V HA 0.194 4.313 4.120 -0.002 0.000 0.344 117 V C -0.545 175.332 176.094 -0.362 0.000 1.390 117 V CA -0.753 61.218 62.300 -0.549 0.000 1.177 117 V CB -0.583 30.726 31.823 -0.857 0.000 1.163 117 V HN 0.232 nan 8.190 nan 0.000 0.484 118 N N 1.131 119.664 118.700 -0.278 0.000 2.725 118 N HA -0.170 4.568 4.740 -0.002 0.000 0.251 118 N C 0.081 175.491 175.510 -0.167 0.000 1.031 118 N CA 1.323 54.264 53.050 -0.182 0.000 0.720 118 N CB -1.212 37.196 38.487 -0.132 0.000 0.930 118 N HN 1.135 nan 8.380 nan 0.000 0.543 119 A N -0.281 122.415 122.820 -0.207 0.000 2.485 119 A HA 0.778 5.097 4.320 -0.002 0.000 0.292 119 A C -0.358 177.150 177.584 -0.126 0.000 1.147 119 A CA -0.672 51.267 52.037 -0.162 0.000 0.750 119 A CB 2.028 20.900 19.000 -0.213 0.000 1.331 119 A HN 0.105 nan 8.150 nan 0.000 0.419 120 E N 0.441 120.598 120.200 -0.072 0.000 2.256 120 E HA 0.446 4.795 4.350 -0.002 0.000 0.267 120 E C -0.963 175.622 176.600 -0.025 0.000 0.892 120 E CA -0.569 55.802 56.400 -0.048 0.000 0.775 120 E CB 2.069 31.755 29.700 -0.023 0.000 1.207 120 E HN 0.563 nan 8.360 nan 0.000 0.420 121 I N 2.019 122.571 120.570 -0.030 0.000 2.634 121 I HA 0.124 4.292 4.170 -0.002 0.000 0.284 121 I C 0.516 176.586 176.117 -0.078 0.000 1.124 121 I CA 0.077 61.375 61.300 -0.003 0.000 1.417 121 I CB 0.377 38.353 38.000 -0.040 0.000 1.396 121 I HN 0.350 nan 8.210 nan 0.000 0.571 122 M N 7.520 127.089 119.600 -0.051 0.000 2.036 122 M HA 0.378 4.857 4.480 -0.002 0.000 0.337 122 M C -0.821 175.378 176.300 -0.168 0.000 1.012 122 M CA -0.730 54.490 55.300 -0.133 0.000 0.962 122 M CB 0.983 33.544 32.600 -0.065 0.000 1.423 122 M HN 0.565 nan 8.290 nan 0.000 0.405 123 M N 4.787 124.121 119.600 -0.443 0.000 2.216 123 M HA 0.613 5.092 4.480 -0.002 0.000 0.356 123 M C -0.870 175.335 176.300 -0.158 0.000 1.205 123 M CA 0.166 55.214 55.300 -0.420 0.000 1.122 123 M CB 1.223 33.207 32.600 -1.027 0.000 1.571 123 M HN 0.706 nan 8.290 nan 0.000 0.464 124 A N 4.984 127.808 122.820 0.005 0.000 2.304 124 A HA 0.696 5.015 4.320 -0.002 0.000 0.323 124 A C -0.853 176.840 177.584 0.183 0.000 1.195 124 A CA -0.751 51.352 52.037 0.110 0.000 0.826 124 A CB 0.523 19.564 19.000 0.069 0.000 1.184 124 A HN 0.989 nan 8.150 nan 0.000 0.496 125 V N 1.039 121.096 119.914 0.238 0.000 2.612 125 V HA 0.473 4.591 4.120 -0.002 0.000 0.301 125 V C 0.282 176.462 176.094 0.143 0.000 1.046 125 V CA -1.192 61.237 62.300 0.216 0.000 0.946 125 V CB 1.442 33.391 31.823 0.211 0.000 1.003 125 V HN 0.835 nan 8.190 nan 0.000 0.459 126 N N 3.368 122.130 118.700 0.104 0.000 2.427 126 N HA 0.162 4.901 4.740 -0.002 0.000 0.269 126 N C -0.018 175.503 175.510 0.019 0.000 1.235 126 N CA 0.128 53.189 53.050 0.017 0.000 0.934 126 N CB 0.369 38.786 38.487 -0.116 0.000 1.121 126 N HN 0.861 nan 8.380 nan 0.000 0.480 127 L N 2.619 123.871 121.223 0.049 0.000 3.014 127 L HA 0.310 4.649 4.340 -0.002 0.000 0.263 127 L C 1.686 178.583 176.870 0.045 0.000 1.207 127 L CA -0.267 54.614 54.840 0.067 0.000 1.017 127 L CB 0.436 42.591 42.059 0.161 0.000 1.360 127 L HN 0.595 nan 8.230 nan 0.000 0.560 128 G N 0.503 109.303 108.800 -0.000 0.000 2.518 128 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.213 128 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.213 128 G C 1.373 176.262 174.900 -0.018 0.000 1.226 128 G CA 1.235 46.329 45.100 -0.011 0.000 0.822 128 G HN 0.328 nan 8.290 nan 0.000 0.546 129 T N -1.975 112.549 114.554 -0.050 0.000 3.069 129 T HA 0.466 4.815 4.350 -0.002 0.000 0.252 129 T C 0.894 175.564 174.700 -0.050 0.000 1.053 129 T CA -0.338 61.746 62.100 -0.026 0.000 0.964 129 T CB 0.421 69.302 68.868 0.021 0.000 1.005 129 T HN 0.114 nan 8.240 nan 0.000 0.532 130 R N -0.579 119.865 120.500 -0.093 0.000 2.912 130 R HA 0.749 5.088 4.340 -0.002 0.000 0.262 130 R C -0.072 176.211 176.300 -0.028 0.000 1.057 130 R CA -0.864 55.188 56.100 -0.080 0.000 0.981 130 R CB 2.063 32.257 30.300 -0.176 0.000 1.201 130 R HN 0.282 nan 8.270 nan 0.000 0.484 131 G N -0.128 108.664 108.800 -0.013 0.000 3.222 131 G HA2 0.269 4.228 3.960 -0.002 0.000 0.263 131 G HA3 0.269 4.228 3.960 -0.002 0.000 0.263 131 G C 0.518 175.409 174.900 -0.015 0.000 1.312 131 G CA -0.595 44.498 45.100 -0.011 0.000 0.934 131 G HN 0.652 nan 8.290 nan 0.000 0.577 132 I N 0.218 120.768 120.570 -0.032 0.000 2.118 132 I HA -0.212 3.956 4.170 -0.002 0.000 0.241 132 I C 2.725 178.812 176.117 -0.049 0.000 1.070 132 I CA 3.077 64.347 61.300 -0.050 0.000 1.327 132 I CB -0.140 37.818 38.000 -0.071 0.000 1.034 132 I HN 0.444 nan 8.210 nan 0.000 0.405 133 S N 0.297 115.977 115.700 -0.034 0.000 2.383 133 S HA -0.235 4.234 4.470 -0.002 0.000 0.229 133 S C 1.725 176.309 174.600 -0.027 0.000 1.030 133 S CA 1.506 59.688 58.200 -0.031 0.000 1.002 133 S CB -0.855 62.340 63.200 -0.008 0.000 0.829 133 S HN 0.584 nan 8.310 nan 0.000 0.467 134 D N 2.248 122.654 120.400 0.010 0.000 2.144 134 D HA 0.041 4.680 4.640 -0.002 0.000 0.200 134 D C 2.216 178.554 176.300 0.064 0.000 0.978 134 D CA 1.320 55.366 54.000 0.076 0.000 0.833 134 D CB -0.379 40.481 40.800 0.101 0.000 0.961 134 D HN 0.602 nan 8.370 nan 0.000 0.470 135 A N 0.433 123.249 122.820 -0.008 0.000 2.014 135 A HA -0.120 4.199 4.320 -0.002 0.000 0.218 135 A C 2.487 179.959 177.584 -0.187 0.000 1.163 135 A CA 0.673 52.666 52.037 -0.074 0.000 0.652 135 A CB -0.679 18.289 19.000 -0.054 0.000 0.808 135 A HN 0.283 nan 8.150 nan 0.000 0.449 136 C N -0.132 119.076 119.300 -0.155 0.000 2.446 136 C HA -0.075 4.384 4.460 -0.002 0.000 0.277 136 C C 2.660 177.519 174.990 -0.218 0.000 1.275 136 C CA 1.086 59.995 59.018 -0.183 0.000 1.727 136 C CB -1.281 26.384 27.740 -0.126 0.000 2.010 136 C HN 0.657 nan 8.230 nan 0.000 0.486 137 N N 1.153 119.704 118.700 -0.249 0.000 2.084 137 N HA -0.113 4.626 4.740 -0.002 0.000 0.190 137 N C 1.495 176.790 175.510 -0.358 0.000 1.030 137 N CA 1.013 53.772 53.050 -0.485 0.000 0.849 137 N CB -0.771 37.327 38.487 -0.648 0.000 1.012 137 N HN 0.349 nan 8.380 nan 0.000 0.423 138 L N 0.963 121.936 121.223 -0.417 0.000 2.017 138 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 138 L C 2.090 178.806 176.870 -0.257 0.000 1.073 138 L CA 1.205 55.604 54.840 -0.734 0.000 0.745 138 L CB -0.945 40.669 42.059 -0.741 0.000 0.894 138 L HN 0.119 nan 8.230 nan 0.000 0.432 139 L N -0.183 120.832 121.223 -0.347 0.000 1.989 139 L HA -0.237 4.102 4.340 -0.002 0.000 0.211 139 L C 2.487 179.319 176.870 -0.062 0.000 1.071 139 L CA 2.244 56.846 54.840 -0.397 0.000 0.749 139 L CB -1.001 40.664 42.059 -0.657 0.000 0.890 139 L HN 0.548 nan 8.230 nan 0.000 0.431 140 E N -1.516 118.652 120.200 -0.053 0.000 2.049 140 E HA -0.344 4.005 4.350 -0.002 0.000 0.198 140 E C 2.287 179.000 176.600 0.188 0.000 1.007 140 E CA 1.868 58.313 56.400 0.074 0.000 0.809 140 E CB -0.525 29.203 29.700 0.047 0.000 0.749 140 E HN 0.626 nan 8.360 nan 0.000 0.450 141 Y N 0.591 120.932 120.300 0.068 0.000 2.139 141 Y HA -0.334 4.215 4.550 -0.002 0.000 0.282 141 Y C 2.339 178.329 175.900 0.150 0.000 1.179 141 Y CA 2.065 60.247 58.100 0.137 0.000 1.161 141 Y CB -0.381 38.089 38.460 0.017 0.000 0.970 141 Y HN 0.221 nan 8.280 nan 0.000 0.511 142 C N -0.456 119.074 119.300 0.383 0.000 2.507 142 C HA 0.028 4.486 4.460 -0.002 0.000 0.280 142 C C 2.047 177.203 174.990 0.277 0.000 1.345 142 C CA 1.071 60.347 59.018 0.430 0.000 1.736 142 C CB -0.853 27.232 27.740 0.575 0.000 2.060 142 C HN 0.584 nan 8.230 nan 0.000 0.498 143 N N -1.599 117.244 118.700 0.237 0.000 2.332 143 N HA 0.051 4.789 4.740 -0.002 0.000 0.190 143 N C 0.385 175.966 175.510 0.117 0.000 1.117 143 N CA 0.147 53.307 53.050 0.184 0.000 0.883 143 N CB -0.255 38.353 38.487 0.201 0.000 1.089 143 N HN 0.532 nan 8.380 nan 0.000 0.480 144 H N 2.644 121.742 119.070 0.046 0.000 2.646 144 H HA 0.096 4.650 4.556 -0.002 0.000 0.325 144 H C -1.468 173.861 175.328 0.001 0.000 1.075 144 H CA -1.296 54.766 56.048 0.024 0.000 1.421 144 H CB 1.703 31.483 29.762 0.030 0.000 1.461 144 H HN 0.018 nan 8.280 nan 0.000 0.525 145 P HA -0.036 nan 4.420 nan 0.000 0.214 145 P C 0.453 177.738 177.300 -0.026 0.000 1.163 145 P CA 1.292 64.307 63.100 -0.142 0.000 0.883 145 P CB 0.766 32.346 31.700 -0.200 0.000 0.788 146 G N -4.049 104.796 108.800 0.075 0.000 2.321 146 G HA2 0.386 4.345 3.960 -0.002 0.000 0.296 146 G HA3 0.386 4.345 3.960 -0.002 0.000 0.296 146 G C -0.102 174.894 174.900 0.160 0.000 1.287 146 G CA 0.468 45.633 45.100 0.109 0.000 0.846 146 G HN 0.326 nan 8.290 nan 0.000 0.508 147 G N -1.416 107.433 108.800 0.081 0.000 2.176 147 G HA2 0.265 4.224 3.960 -0.002 0.000 0.252 147 G HA3 0.265 4.224 3.960 -0.002 0.000 0.252 147 G C 0.453 175.382 174.900 0.050 0.000 1.024 147 G CA 1.477 46.615 45.100 0.063 0.000 0.755 147 G HN 2.408 nan 8.290 nan 0.000 0.507 148 S N -2.394 113.324 115.700 0.030 0.000 2.625 148 S HA 0.707 5.176 4.470 -0.002 0.000 0.271 148 S C 0.848 175.434 174.600 -0.022 0.000 1.161 148 S CA 0.155 58.344 58.200 -0.020 0.000 0.820 148 S CB 1.766 64.901 63.200 -0.109 0.000 1.137 148 S HN 0.386 nan 8.310 nan 0.000 0.470 149 K N -0.165 120.211 120.400 -0.040 0.000 2.020 149 K HA -0.179 4.140 4.320 -0.002 0.000 0.212 149 K C 1.268 177.740 176.600 -0.214 0.000 1.050 149 K CA 2.164 58.354 56.287 -0.162 0.000 0.929 149 K CB -0.468 31.880 32.500 -0.254 0.000 0.714 149 K HN 0.706 nan 8.250 nan 0.000 0.443 150 Y N 0.366 120.712 120.300 0.077 0.000 2.397 150 Y HA -0.053 4.496 4.550 -0.002 0.000 0.292 150 Y C 2.737 178.658 175.900 0.034 0.000 1.115 150 Y CA 0.989 59.192 58.100 0.172 0.000 1.208 150 Y CB -0.013 38.619 38.460 0.286 0.000 1.046 150 Y HN 0.241 nan 8.280 nan 0.000 0.552 151 S N -0.253 115.522 115.700 0.125 0.000 2.356 151 S HA -0.196 4.273 4.470 -0.002 0.000 0.223 151 S C 1.536 176.091 174.600 -0.074 0.000 1.032 151 S CA 1.549 59.766 58.200 0.029 0.000 1.005 151 S CB -0.550 62.755 63.200 0.174 0.000 0.867 151 S HN 0.325 nan 8.310 nan 0.000 0.449 152 D N 1.182 121.554 120.400 -0.046 0.000 2.182 152 D HA -0.045 4.594 4.640 -0.002 0.000 0.201 152 D C 1.803 178.017 176.300 -0.143 0.000 0.986 152 D CA 0.978 54.933 54.000 -0.076 0.000 0.847 152 D CB -0.360 40.408 40.800 -0.054 0.000 0.942 152 D HN 0.414 nan 8.370 nan 0.000 0.467 153 M N 0.065 119.562 119.600 -0.172 0.000 2.117 153 M HA -0.163 4.315 4.480 -0.002 0.000 0.262 153 M C 2.245 178.236 176.300 -0.516 0.000 1.065 153 M CA 1.256 56.390 55.300 -0.277 0.000 1.114 153 M CB 0.150 32.726 32.600 -0.041 0.000 1.361 153 M HN -0.136 nan 8.290 nan 0.000 0.408 154 R N 0.541 120.665 120.500 -0.628 0.000 2.073 154 R HA -0.149 4.190 4.340 -0.002 0.000 0.234 154 R C 1.945 178.121 176.300 -0.208 0.000 1.134 154 R CA 1.707 57.430 56.100 -0.628 0.000 0.952 154 R CB -0.504 29.237 30.300 -0.932 0.000 0.850 154 R HN 0.410 nan 8.270 nan 0.000 0.433 155 I N 1.334 121.795 120.570 -0.182 0.000 2.118 155 I HA -0.357 3.812 4.170 -0.002 0.000 0.241 155 I C 2.721 178.824 176.117 -0.023 0.000 1.070 155 I CA 1.740 62.992 61.300 -0.080 0.000 1.327 155 I CB -0.376 37.584 38.000 -0.067 0.000 1.034 155 I HN 0.267 nan 8.210 nan 0.000 0.405 156 K N 0.490 120.860 120.400 -0.049 0.000 2.152 156 K HA -0.221 4.098 4.320 -0.002 0.000 0.206 156 K C 1.691 178.383 176.600 0.154 0.000 1.048 156 K CA 1.670 57.966 56.287 0.015 0.000 0.933 156 K CB -0.259 32.218 32.500 -0.038 0.000 0.721 156 K HN 0.545 nan 8.250 nan 0.000 0.447 157 H N -1.654 117.475 119.070 0.098 0.000 2.543 157 H HA 0.060 4.615 4.556 -0.002 0.000 0.269 157 H C 0.854 176.261 175.328 0.133 0.000 1.005 157 H CA 0.012 56.153 56.048 0.154 0.000 1.146 157 H CB 0.474 30.401 29.762 0.274 0.000 1.353 157 H HN 0.600 nan 8.280 nan 0.000 0.595 158 G N 0.570 109.486 108.800 0.194 0.000 2.179 158 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.220 158 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.220 158 G C 0.037 175.000 174.900 0.106 0.000 0.990 158 G CA 0.102 45.283 45.100 0.135 0.000 0.646 158 G HN 0.192 nan 8.290 nan 0.000 0.517 159 V N 2.164 122.131 119.914 0.089 0.000 2.257 159 V HA 0.397 4.515 4.120 -0.002 0.000 0.269 159 V C 1.452 177.517 176.094 -0.049 0.000 1.040 159 V CA 0.103 62.417 62.300 0.024 0.000 0.813 159 V CB 1.215 33.044 31.823 0.011 0.000 1.065 159 V HN 0.317 nan 8.190 nan 0.000 0.457 160 K N 2.124 122.508 120.400 -0.027 0.000 2.025 160 K HA -0.036 4.283 4.320 -0.002 0.000 0.207 160 K C 0.714 177.277 176.600 -0.062 0.000 1.049 160 K CA 1.020 57.285 56.287 -0.037 0.000 0.933 160 K CB 0.388 32.880 32.500 -0.014 0.000 0.714 160 K HN 0.550 nan 8.250 nan 0.000 0.438 161 E N 2.231 122.393 120.200 -0.063 0.000 2.313 161 E HA 0.172 4.521 4.350 -0.002 0.000 0.276 161 E C -2.315 174.204 176.600 -0.134 0.000 1.031 161 E CA -2.588 53.770 56.400 -0.070 0.000 0.857 161 E CB 1.069 30.748 29.700 -0.035 0.000 1.040 161 E HN 0.268 nan 8.360 nan 0.000 0.408 162 P HA 0.026 nan 4.420 nan 0.000 0.269 162 P C 0.583 177.833 177.300 -0.084 0.000 1.209 162 P CA -0.043 62.986 63.100 -0.119 0.000 0.776 162 P CB 0.693 32.375 31.700 -0.031 0.000 0.876 163 H N 1.060 120.187 119.070 0.095 0.000 2.456 163 H HA -0.068 4.487 4.556 -0.002 0.000 0.296 163 H C 0.341 175.723 175.328 0.091 0.000 1.079 163 H CA 0.800 56.906 56.048 0.096 0.000 1.322 163 H CB -0.483 29.353 29.762 0.124 0.000 1.388 163 H HN 0.499 nan 8.280 nan 0.000 0.538 164 N N 0.577 119.408 118.700 0.218 0.000 2.667 164 N HA -0.198 4.541 4.740 -0.002 0.000 0.263 164 N C -0.502 175.129 175.510 0.200 0.000 1.038 164 N CA 0.446 53.609 53.050 0.189 0.000 0.749 164 N CB -1.655 36.902 38.487 0.117 0.000 0.892 164 N HN 0.368 nan 8.380 nan 0.000 0.546 165 I N 0.945 121.670 120.570 0.259 0.000 2.533 165 I HA -0.049 4.120 4.170 -0.002 0.000 0.284 165 I C 1.745 178.022 176.117 0.267 0.000 1.109 165 I CA 0.206 61.590 61.300 0.140 0.000 1.412 165 I CB 0.746 38.672 38.000 -0.123 0.000 1.396 165 I HN 0.112 nan 8.210 nan 0.000 0.543 166 K N 4.348 124.834 120.400 0.142 0.000 2.202 166 K HA 0.183 4.502 4.320 -0.002 0.000 0.201 166 K C -0.157 176.600 176.600 0.261 0.000 1.051 166 K CA 0.685 57.093 56.287 0.202 0.000 0.977 166 K CB 0.341 32.917 32.500 0.126 0.000 0.792 166 K HN 0.350 nan 8.250 nan 0.000 0.469 167 V N 1.384 121.372 119.914 0.123 0.000 2.495 167 V HA 0.278 4.397 4.120 -0.002 0.000 0.298 167 V C -1.442 174.674 176.094 0.036 0.000 1.031 167 V CA -0.831 61.564 62.300 0.158 0.000 0.871 167 V CB 1.070 32.923 31.823 0.051 0.000 0.988 167 V HN 0.164 nan 8.190 nan 0.000 0.432 168 W N 2.702 124.057 121.300 0.092 0.000 2.739 168 W HA 0.591 5.250 4.660 -0.002 0.000 0.331 168 W C -0.519 176.055 176.519 0.092 0.000 1.049 168 W CA -0.548 56.847 57.345 0.084 0.000 1.234 168 W CB 1.705 31.210 29.460 0.075 0.000 1.404 168 W HN 0.450 nan 8.180 nan 0.000 0.477 169 C N 4.207 123.666 119.300 0.264 0.000 2.303 169 C HA 0.349 4.808 4.460 -0.002 0.000 0.341 169 C C 0.867 176.008 174.990 0.250 0.000 1.244 169 C CA -0.819 58.326 59.018 0.212 0.000 1.765 169 C CB -0.875 26.935 27.740 0.116 0.000 2.379 169 C HN 0.475 nan 8.230 nan 0.000 0.530 170 L N 5.094 126.476 121.223 0.265 0.000 2.388 170 L HA 0.373 4.711 4.340 -0.002 0.000 0.252 170 L C 1.256 178.319 176.870 0.322 0.000 1.357 170 L CA 0.742 55.745 54.840 0.270 0.000 1.214 170 L CB -1.515 40.688 42.059 0.240 0.000 1.392 170 L HN 1.150 nan 8.230 nan 0.000 0.432 171 G N 1.732 110.668 108.800 0.226 0.000 2.660 171 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.215 171 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.215 171 G C -0.907 174.056 174.900 0.106 0.000 1.345 171 G CA -0.354 44.842 45.100 0.160 0.000 0.877 171 G HN 0.585 nan 8.290 nan 0.000 0.549 172 N N -0.647 118.080 118.700 0.046 0.000 2.381 172 N HA 0.722 5.461 4.740 -0.002 0.000 0.294 172 N C 0.409 175.882 175.510 -0.062 0.000 1.216 172 N CA 0.512 53.589 53.050 0.044 0.000 0.803 172 N CB 1.610 40.156 38.487 0.098 0.000 1.372 172 N HN 1.718 nan 8.380 nan 0.000 0.500 173 A N 1.622 124.401 122.820 -0.067 0.000 2.563 173 A HA 0.049 4.368 4.320 -0.002 0.000 0.256 173 A C 0.412 177.823 177.584 -0.288 0.000 1.056 173 A CA 0.738 52.624 52.037 -0.252 0.000 0.775 173 A CB -0.632 18.184 19.000 -0.306 0.000 0.973 173 A HN 0.800 nan 8.150 nan 0.000 0.516 174 M N 2.160 121.531 119.600 -0.381 0.000 2.673 174 M HA 0.084 4.563 4.480 -0.002 0.000 0.334 174 M C 0.382 176.553 176.300 -0.215 0.000 1.211 174 M CA -0.002 55.150 55.300 -0.247 0.000 0.962 174 M CB 0.425 32.956 32.600 -0.116 0.000 1.343 174 M HN 0.886 nan 8.290 nan 0.000 0.511 175 D N -1.223 118.846 120.400 -0.551 0.000 2.367 175 D HA 0.070 4.709 4.640 -0.002 0.000 0.207 175 D C 0.845 176.883 176.300 -0.437 0.000 1.034 175 D CA 0.172 53.905 54.000 -0.445 0.000 0.861 175 D CB -0.043 40.228 40.800 -0.881 0.000 0.943 175 D HN 0.206 nan 8.370 nan 0.000 0.515 176 G N 1.561 109.832 108.800 -0.882 0.000 2.395 176 G HA2 0.377 4.336 3.960 -0.002 0.000 0.283 176 G HA3 0.377 4.336 3.960 -0.002 0.000 0.283 176 G C -1.566 172.628 174.900 -1.178 0.000 1.178 176 G CA -1.180 42.979 45.100 -1.568 0.000 0.837 176 G HN -0.095 nan 8.290 nan 0.000 0.518 177 P HA -0.041 nan 4.420 nan 0.000 0.237 177 P C 0.872 178.032 177.300 -0.234 0.000 1.178 177 P CA 0.547 63.370 63.100 -0.462 0.000 0.766 177 P CB 0.043 31.613 31.700 -0.216 0.000 0.876 178 W N -0.371 120.845 121.300 -0.139 0.000 3.290 178 W HA 0.346 5.005 4.660 -0.002 0.000 0.287 178 W C 0.457 176.904 176.519 -0.121 0.000 1.288 178 W CA -0.489 56.785 57.345 -0.118 0.000 1.725 178 W CB -0.770 28.621 29.460 -0.114 0.000 1.103 178 W HN -0.125 nan 8.180 nan 0.000 0.670 179 Q N 1.656 121.215 119.800 -0.400 0.000 2.316 179 Q HA 0.348 4.687 4.340 -0.002 0.000 0.264 179 Q C -0.426 175.508 176.000 -0.109 0.000 0.987 179 Q CA -0.863 54.809 55.803 -0.219 0.000 0.852 179 Q CB 2.622 31.176 28.738 -0.306 0.000 1.287 179 Q HN 0.000 nan 8.270 nan 0.000 0.448 180 V N 4.422 124.305 119.914 -0.052 0.000 2.540 180 V HA 0.349 4.468 4.120 -0.002 0.000 0.297 180 V C 0.724 176.810 176.094 -0.014 0.000 1.024 180 V CA 1.858 64.148 62.300 -0.017 0.000 1.105 180 V CB 0.070 31.893 31.823 -0.000 0.000 0.938 180 V HN 1.066 nan 8.190 nan 0.000 0.482 181 G N 4.181 112.985 108.800 0.008 0.000 2.171 181 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.238 181 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.238 181 G C 0.017 174.924 174.900 0.012 0.000 1.039 181 G CA 0.368 45.472 45.100 0.008 0.000 0.759 181 G HN 1.943 nan 8.290 nan 0.000 0.501 182 H N 1.191 120.215 119.070 -0.077 0.000 3.070 182 H HA 0.480 5.035 4.556 -0.002 0.000 0.313 182 H C 0.516 175.839 175.328 -0.008 0.000 0.997 182 H CA 0.715 56.707 56.048 -0.093 0.000 1.438 182 H CB 0.592 30.277 29.762 -0.128 0.000 1.455 182 H HN 0.222 nan 8.280 nan 0.000 0.575 183 K N 3.591 123.748 120.400 -0.404 0.000 2.281 183 K HA 0.267 4.585 4.320 -0.002 0.000 0.242 183 K C 0.015 176.438 176.600 -0.296 0.000 0.971 183 K CA -0.691 55.434 56.287 -0.270 0.000 0.834 183 K CB 1.661 34.189 32.500 0.046 0.000 1.181 183 K HN 0.827 nan 8.250 nan 0.000 0.435 184 T N -2.109 112.350 114.554 -0.160 0.000 2.874 184 T HA 0.182 4.530 4.350 -0.002 0.000 0.281 184 T C 1.805 176.452 174.700 -0.087 0.000 0.994 184 T CA -0.690 61.403 62.100 -0.012 0.000 1.015 184 T CB 0.474 69.325 68.868 -0.028 0.000 1.028 184 T HN 0.674 nan 8.240 nan 0.000 0.523 185 M N 0.142 119.657 119.600 -0.141 0.000 2.149 185 M HA -0.104 4.375 4.480 -0.002 0.000 0.261 185 M C 1.220 177.299 176.300 -0.369 0.000 1.064 185 M CA 1.850 56.795 55.300 -0.592 0.000 1.102 185 M CB -0.879 31.541 32.600 -0.300 0.000 1.369 185 M HN 0.523 nan 8.290 nan 0.000 0.408 186 D N 1.090 121.392 120.400 -0.164 0.000 2.097 186 D HA -0.110 4.528 4.640 -0.002 0.000 0.197 186 D C 1.976 178.080 176.300 -0.327 0.000 0.984 186 D CA 1.541 55.453 54.000 -0.147 0.000 0.826 186 D CB -0.201 40.590 40.800 -0.016 0.000 0.973 186 D HN 0.598 nan 8.370 nan 0.000 0.460 187 E N -0.038 120.034 120.200 -0.214 0.000 2.038 187 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 187 E C 2.062 178.537 176.600 -0.209 0.000 1.000 187 E CA 0.892 57.177 56.400 -0.191 0.000 0.803 187 E CB -0.216 29.418 29.700 -0.111 0.000 0.750 187 E HN 0.306 nan 8.360 nan 0.000 0.448 188 Y N 1.136 121.253 120.300 -0.304 0.000 2.242 188 Y HA -0.084 4.464 4.550 -0.002 0.000 0.291 188 Y C 2.201 177.915 175.900 -0.309 0.000 1.137 188 Y CA 1.515 59.459 58.100 -0.262 0.000 1.181 188 Y CB -0.668 37.662 38.460 -0.216 0.000 0.989 188 Y HN -0.005 nan 8.280 nan 0.000 0.527 189 G N 0.833 109.283 108.800 -0.584 0.000 2.491 189 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.218 189 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.218 189 G C 1.840 176.317 174.900 -0.704 0.000 1.180 189 G CA 0.941 45.684 45.100 -0.595 0.000 0.774 189 G HN 0.243 nan 8.290 nan 0.000 0.562 190 R N -0.215 119.766 120.500 -0.864 0.000 2.073 190 R HA 0.020 4.359 4.340 -0.002 0.000 0.234 190 R C 2.533 178.611 176.300 -0.369 0.000 1.134 190 R CA 0.983 56.719 56.100 -0.606 0.000 0.952 190 R CB -0.996 28.989 30.300 -0.525 0.000 0.850 190 R HN 0.462 nan 8.270 nan 0.000 0.433 191 I N 1.051 121.414 120.570 -0.344 0.000 2.315 191 I HA -0.179 3.990 4.170 -0.002 0.000 0.248 191 I C 2.174 178.130 176.117 -0.269 0.000 1.117 191 I CA 1.217 62.374 61.300 -0.237 0.000 1.404 191 I CB -0.274 37.646 38.000 -0.133 0.000 1.071 191 I HN 0.120 nan 8.210 nan 0.000 0.419 192 A N -0.157 122.380 122.820 -0.473 0.000 1.858 192 A HA -0.285 4.033 4.320 -0.002 0.000 0.216 192 A C 2.378 179.828 177.584 -0.224 0.000 1.190 192 A CA 1.980 53.763 52.037 -0.424 0.000 0.617 192 A CB -0.949 17.595 19.000 -0.761 0.000 0.827 192 A HN 0.576 nan 8.150 nan 0.000 0.443 193 E N -0.532 119.541 120.200 -0.212 0.000 2.058 193 E HA -0.254 4.094 4.350 -0.002 0.000 0.194 193 E C 1.842 178.321 176.600 -0.202 0.000 0.997 193 E CA 1.522 57.861 56.400 -0.102 0.000 0.801 193 E CB -0.117 29.571 29.700 -0.021 0.000 0.746 193 E HN 0.536 nan 8.360 nan 0.000 0.450 194 E N 0.002 120.078 120.200 -0.206 0.000 2.072 194 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 194 E C 2.229 178.715 176.600 -0.189 0.000 0.985 194 E CA 1.502 57.776 56.400 -0.210 0.000 0.801 194 E CB -0.614 28.986 29.700 -0.166 0.000 0.750 194 E HN 0.315 nan 8.360 nan 0.000 0.452 195 T N 1.668 116.132 114.554 -0.150 0.000 2.708 195 T HA -0.140 4.208 4.350 -0.002 0.000 0.266 195 T C 1.994 176.621 174.700 -0.121 0.000 1.037 195 T CA 1.690 63.720 62.100 -0.117 0.000 1.146 195 T CB -0.354 68.471 68.868 -0.073 0.000 0.865 195 T HN 0.281 nan 8.240 nan 0.000 0.435 196 A N 1.916 124.674 122.820 -0.104 0.000 1.873 196 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 196 A C 2.315 179.824 177.584 -0.125 0.000 1.193 196 A CA 2.124 54.126 52.037 -0.058 0.000 0.629 196 A CB -0.772 18.245 19.000 0.028 0.000 0.826 196 A HN 0.425 nan 8.150 nan 0.000 0.447 197 R N -0.632 119.672 120.500 -0.327 0.000 2.117 197 R HA -0.172 4.167 4.340 -0.002 0.000 0.243 197 R C 2.245 178.408 176.300 -0.228 0.000 1.143 197 R CA 1.610 57.419 56.100 -0.485 0.000 0.968 197 R CB -0.352 29.520 30.300 -0.715 0.000 0.863 197 R HN 0.508 nan 8.270 nan 0.000 0.444 198 A N 0.262 122.971 122.820 -0.184 0.000 1.898 198 A HA -0.061 4.258 4.320 -0.002 0.000 0.214 198 A C 2.156 179.666 177.584 -0.122 0.000 1.183 198 A CA 0.916 52.872 52.037 -0.135 0.000 0.622 198 A CB -0.272 18.653 19.000 -0.126 0.000 0.824 198 A HN 0.278 nan 8.150 nan 0.000 0.444 199 M N -0.638 118.877 119.600 -0.142 0.000 2.086 199 M HA -0.153 4.326 4.480 -0.002 0.000 0.261 199 M C 2.071 178.293 176.300 -0.129 0.000 1.067 199 M CA 1.677 56.869 55.300 -0.181 0.000 1.116 199 M CB -0.334 32.120 32.600 -0.244 0.000 1.348 199 M HN 0.258 nan 8.290 nan 0.000 0.407 200 K N -0.028 120.330 120.400 -0.071 0.000 2.360 200 K HA -0.050 4.269 4.320 -0.002 0.000 0.201 200 K C 1.763 178.358 176.600 -0.009 0.000 1.046 200 K CA 0.977 57.255 56.287 -0.015 0.000 0.945 200 K CB -0.026 32.503 32.500 0.048 0.000 0.750 200 K HN 0.377 nan 8.250 nan 0.000 0.464 201 M N -0.255 119.327 119.600 -0.030 0.000 2.319 201 M HA -0.074 4.405 4.480 -0.002 0.000 0.265 201 M C 1.737 178.029 176.300 -0.013 0.000 1.068 201 M CA 1.259 56.547 55.300 -0.019 0.000 1.118 201 M CB 0.014 32.594 32.600 -0.034 0.000 1.395 201 M HN 0.133 nan 8.290 nan 0.000 0.435 202 I N -0.833 119.717 120.570 -0.033 0.000 2.494 202 I HA -0.066 4.103 4.170 -0.002 0.000 0.250 202 I C 0.461 176.591 176.117 0.023 0.000 1.112 202 I CA 0.715 62.008 61.300 -0.011 0.000 1.438 202 I CB 0.316 38.283 38.000 -0.055 0.000 1.111 202 I HN 0.101 nan 8.210 nan 0.000 0.431 203 D N -0.038 120.357 120.400 -0.008 0.000 2.328 203 D HA 0.182 4.821 4.640 -0.002 0.000 0.243 203 D C -2.162 174.147 176.300 0.017 0.000 1.324 203 D CA -1.834 52.176 54.000 0.016 0.000 0.966 203 D CB 1.430 42.241 40.800 0.018 0.000 1.324 203 D HN -0.152 nan 8.370 nan 0.000 0.549 204 P HA -0.079 nan 4.420 nan 0.000 0.226 204 P C 1.317 178.648 177.300 0.052 0.000 1.153 204 P CA 0.743 63.866 63.100 0.039 0.000 0.777 204 P CB 0.233 31.956 31.700 0.038 0.000 0.794 205 S N -0.407 115.328 115.700 0.059 0.000 2.481 205 S HA -0.054 4.414 4.470 -0.002 0.000 0.231 205 S C 1.081 175.744 174.600 0.105 0.000 0.996 205 S CA -0.189 58.055 58.200 0.074 0.000 0.942 205 S CB -1.451 61.791 63.200 0.070 0.000 0.768 205 S HN 0.232 nan 8.310 nan 0.000 0.520 206 I N -0.443 120.199 120.570 0.119 0.000 3.004 206 I HA 0.448 4.617 4.170 -0.002 0.000 0.287 206 I C -0.183 176.043 176.117 0.182 0.000 1.144 206 I CA -0.586 60.827 61.300 0.188 0.000 1.353 206 I CB 0.461 38.582 38.000 0.202 0.000 1.417 206 I HN 0.056 nan 8.210 nan 0.000 0.602 207 E N 4.128 124.480 120.200 0.254 0.000 2.227 207 E HA 0.683 5.032 4.350 -0.002 0.000 0.268 207 E C -1.303 175.495 176.600 0.330 0.000 0.907 207 E CA -0.855 55.703 56.400 0.265 0.000 0.786 207 E CB 2.725 32.636 29.700 0.351 0.000 1.191 207 E HN 0.496 nan 8.360 nan 0.000 0.411 208 L N 1.459 122.862 121.223 0.299 0.000 2.381 208 L HA 0.543 4.882 4.340 -0.002 0.000 0.268 208 L C -0.943 176.134 176.870 0.345 0.000 0.997 208 L CA -1.162 53.858 54.840 0.299 0.000 0.818 208 L CB 2.063 44.242 42.059 0.200 0.000 1.310 208 L HN 0.244 nan 8.230 nan 0.000 0.416 209 V N 2.010 122.112 119.914 0.314 0.000 2.357 209 V HA 0.582 4.700 4.120 -0.002 0.000 0.284 209 V C 0.303 176.557 176.094 0.266 0.000 1.018 209 V CA -0.572 61.906 62.300 0.296 0.000 0.841 209 V CB 1.505 33.449 31.823 0.202 0.000 0.991 209 V HN 0.841 nan 8.190 nan 0.000 0.437 210 A N 4.027 127.005 122.820 0.264 0.000 2.331 210 A HA 0.444 4.762 4.320 -0.002 0.000 0.283 210 A C 0.219 178.033 177.584 0.383 0.000 1.142 210 A CA -0.283 51.946 52.037 0.320 0.000 0.812 210 A CB 0.262 19.402 19.000 0.233 0.000 1.074 210 A HN 0.872 nan 8.150 nan 0.000 0.497 211 C N 2.902 122.511 119.300 0.514 0.000 2.648 211 C HA 0.472 4.931 4.460 -0.002 0.000 0.415 211 C C 1.523 176.786 174.990 0.455 0.000 1.366 211 C CA 0.211 59.426 59.018 0.329 0.000 1.756 211 C CB -0.796 26.965 27.740 0.033 0.000 2.549 211 C HN 0.984 nan 8.230 nan 0.000 0.597 212 G N 3.221 112.165 108.800 0.240 0.000 2.535 212 G HA2 0.434 4.392 3.960 -0.002 0.000 0.282 212 G HA3 0.434 4.392 3.960 -0.002 0.000 0.282 212 G C -0.060 174.739 174.900 -0.168 0.000 1.350 212 G CA -0.313 44.919 45.100 0.221 0.000 1.039 212 G HN 0.761 nan 8.290 nan 0.000 0.509 213 S N -0.972 114.611 115.700 -0.196 0.000 2.584 213 S HA 0.159 4.627 4.470 -0.002 0.000 0.270 213 S C 1.900 176.252 174.600 -0.413 0.000 1.346 213 S CA 0.077 58.010 58.200 -0.445 0.000 1.018 213 S CB 1.397 64.562 63.200 -0.059 0.000 0.899 213 S HN 0.788 nan 8.310 nan 0.000 0.542 214 S N 0.672 116.145 115.700 -0.378 0.000 2.428 214 S HA 0.056 4.524 4.470 -0.002 0.000 0.230 214 S C 0.755 175.319 174.600 -0.059 0.000 1.014 214 S CA 0.429 58.510 58.200 -0.200 0.000 0.957 214 S CB -0.318 62.961 63.200 0.131 0.000 0.784 214 S HN 0.884 nan 8.310 nan 0.000 0.499 215 S N 0.561 116.198 115.700 -0.106 0.000 2.615 215 S HA 0.435 4.904 4.470 -0.002 0.000 0.269 215 S C 0.125 174.487 174.600 -0.397 0.000 1.161 215 S CA -0.678 57.400 58.200 -0.203 0.000 0.817 215 S CB 1.398 64.528 63.200 -0.116 0.000 1.131 215 S HN 0.280 nan 8.310 nan 0.000 0.467 216 K N 0.094 120.037 120.400 -0.762 0.000 2.365 216 K HA 0.032 4.350 4.320 -0.002 0.000 0.199 216 K C 0.310 176.671 176.600 -0.397 0.000 1.045 216 K CA 1.131 56.789 56.287 -1.050 0.000 0.962 216 K CB -0.381 31.292 32.500 -1.379 0.000 0.759 216 K HN 0.594 nan 8.250 nan 0.000 0.469 217 D N 0.788 121.040 120.400 -0.246 0.000 2.317 217 D HA -0.010 4.629 4.640 -0.002 0.000 0.211 217 D C 0.436 176.733 176.300 -0.005 0.000 0.966 217 D CA 0.436 54.384 54.000 -0.088 0.000 0.876 217 D CB 0.139 40.891 40.800 -0.081 0.000 0.927 217 D HN 0.211 nan 8.370 nan 0.000 0.519 218 M N 1.351 120.953 119.600 0.003 0.000 2.284 218 M HA 0.010 4.489 4.480 -0.002 0.000 0.351 218 M C -1.537 174.834 176.300 0.117 0.000 1.443 218 M CA -1.052 54.280 55.300 0.054 0.000 1.031 218 M CB 0.331 32.943 32.600 0.020 0.000 1.893 218 M HN -0.241 nan 8.290 nan 0.000 0.456 219 P HA -0.091 nan 4.420 nan 0.000 0.221 219 P C 1.018 178.402 177.300 0.141 0.000 1.145 219 P CA 1.221 64.387 63.100 0.110 0.000 0.795 219 P CB -0.063 31.684 31.700 0.079 0.000 0.775 220 T N -5.224 109.428 114.554 0.163 0.000 3.144 220 T HA 0.107 4.455 4.350 -0.002 0.000 0.249 220 T C 0.156 175.016 174.700 0.266 0.000 1.089 220 T CA -0.440 61.784 62.100 0.207 0.000 0.989 220 T CB -0.986 68.037 68.868 0.258 0.000 0.992 220 T HN -0.085 nan 8.240 nan 0.000 0.540 221 F N 3.903 123.920 119.950 0.112 0.000 2.410 221 F HA 0.512 5.038 4.527 -0.002 0.000 0.348 221 F C -1.953 173.919 175.800 0.120 0.000 1.106 221 F CA -2.422 55.656 58.000 0.130 0.000 1.163 221 F CB 1.800 40.857 39.000 0.095 0.000 1.129 221 F HN -0.118 nan 8.300 nan 0.000 0.516 222 P HA 0.057 nan 4.420 nan 0.000 0.269 222 P C 0.602 177.792 177.300 -0.183 0.000 1.478 222 P CA 0.200 62.782 63.100 -0.863 0.000 1.045 222 P CB 0.403 31.398 31.700 -1.175 0.000 1.512 223 Q N -0.574 119.205 119.800 -0.035 0.000 2.170 223 Q HA -0.159 4.179 4.340 -0.002 0.000 0.203 223 Q C 1.682 177.774 176.000 0.152 0.000 0.976 223 Q CA 1.332 57.167 55.803 0.054 0.000 0.858 223 Q CB -0.395 28.379 28.738 0.060 0.000 0.907 223 Q HN 0.265 nan 8.270 nan 0.000 0.433 224 W N 1.493 122.823 121.300 0.050 0.000 2.301 224 W HA -0.296 4.363 4.660 -0.002 0.000 0.325 224 W C 1.303 177.892 176.519 0.117 0.000 1.250 224 W CA 2.332 59.738 57.345 0.103 0.000 1.261 224 W CB -0.358 29.177 29.460 0.124 0.000 1.157 224 W HN 0.247 nan 8.180 nan 0.000 0.473 225 E N 0.421 120.873 120.200 0.421 0.000 2.070 225 E HA -0.186 4.163 4.350 -0.002 0.000 0.197 225 E C 2.435 179.123 176.600 0.147 0.000 1.004 225 E CA 2.360 58.936 56.400 0.293 0.000 0.805 225 E CB -0.993 28.848 29.700 0.235 0.000 0.744 225 E HN 0.276 nan 8.360 nan 0.000 0.451 226 A N 0.164 123.052 122.820 0.114 0.000 1.859 226 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 226 A C 2.440 180.063 177.584 0.065 0.000 1.198 226 A CA 2.454 54.564 52.037 0.121 0.000 0.629 226 A CB -1.233 17.851 19.000 0.140 0.000 0.830 226 A HN 0.309 nan 8.150 nan 0.000 0.446 227 T N -0.416 114.155 114.554 0.029 0.000 2.708 227 T HA -0.112 4.237 4.350 -0.002 0.000 0.266 227 T C 1.904 176.623 174.700 0.031 0.000 1.037 227 T CA 1.538 63.636 62.100 -0.005 0.000 1.146 227 T CB -0.541 68.323 68.868 -0.007 0.000 0.865 227 T HN 0.144 nan 8.240 nan 0.000 0.435 228 V N 1.584 121.464 119.914 -0.056 0.000 2.255 228 V HA -0.156 3.963 4.120 -0.002 0.000 0.247 228 V C 2.498 178.632 176.094 0.066 0.000 1.051 228 V CA 1.644 63.920 62.300 -0.040 0.000 1.018 228 V CB -0.668 31.105 31.823 -0.083 0.000 0.641 228 V HN 0.435 nan 8.190 nan 0.000 0.445 229 L N -0.274 120.996 121.223 0.078 0.000 2.141 229 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 229 L C 2.398 179.341 176.870 0.121 0.000 1.094 229 L CA 1.403 56.311 54.840 0.114 0.000 0.763 229 L CB -0.638 41.506 42.059 0.141 0.000 0.908 229 L HN 0.372 nan 8.230 nan 0.000 0.437 230 D N -0.296 120.111 120.400 0.012 0.000 2.123 230 D HA -0.225 4.414 4.640 -0.002 0.000 0.196 230 D C 2.042 178.246 176.300 -0.160 0.000 0.992 230 D CA 1.653 55.576 54.000 -0.129 0.000 0.833 230 D CB 0.063 40.714 40.800 -0.248 0.000 0.954 230 D HN 0.255 nan 8.370 nan 0.000 0.455 231 Y N 0.296 120.581 120.300 -0.026 0.000 2.153 231 Y HA 0.100 4.649 4.550 -0.002 0.000 0.289 231 Y C 2.343 178.268 175.900 0.042 0.000 1.127 231 Y CA 1.381 59.467 58.100 -0.023 0.000 1.131 231 Y CB -0.343 38.065 38.460 -0.087 0.000 0.995 231 Y HN 0.001 nan 8.280 nan 0.000 0.505 232 A N -2.064 120.880 122.820 0.207 0.000 2.348 232 A HA 0.056 4.375 4.320 -0.002 0.000 0.224 232 A C 1.503 179.181 177.584 0.156 0.000 1.227 232 A CA -0.327 51.825 52.037 0.193 0.000 0.885 232 A CB -0.947 18.103 19.000 0.085 0.000 0.933 232 A HN 0.505 nan 8.150 nan 0.000 0.506 233 Y N 1.659 121.954 120.300 -0.008 0.000 2.002 233 Y HA -0.346 4.203 4.550 -0.002 0.000 0.268 233 Y C 1.648 177.457 175.900 -0.153 0.000 1.177 233 Y CA 2.673 60.725 58.100 -0.079 0.000 1.111 233 Y CB 0.008 38.398 38.460 -0.116 0.000 0.952 233 Y HN 0.404 nan 8.280 nan 0.000 0.491 234 D N -1.557 118.804 120.400 -0.066 0.000 2.351 234 D HA -0.179 4.459 4.640 -0.002 0.000 0.216 234 D C 1.044 176.986 176.300 -0.597 0.000 0.968 234 D CA 1.370 55.132 54.000 -0.395 0.000 0.899 234 D CB -0.267 40.138 40.800 -0.657 0.000 0.907 234 D HN 0.530 nan 8.370 nan 0.000 0.514 235 Y N -0.679 119.623 120.300 0.004 0.000 2.453 235 Y HA 0.148 4.696 4.550 -0.002 0.000 0.247 235 Y C 0.868 176.755 175.900 -0.021 0.000 1.124 235 Y CA -0.493 57.602 58.100 -0.010 0.000 1.243 235 Y CB 0.494 38.948 38.460 -0.010 0.000 1.213 235 Y HN -0.220 nan 8.280 nan 0.000 0.523 236 V N -3.065 116.873 119.914 0.040 0.000 3.019 236 V HA 0.577 4.696 4.120 -0.002 0.000 0.317 236 V C -0.611 175.423 176.094 -0.101 0.000 1.094 236 V CA -0.654 61.655 62.300 0.016 0.000 1.000 236 V CB 2.235 34.083 31.823 0.040 0.000 1.060 236 V HN 0.011 nan 8.190 nan 0.000 0.443 237 D N -0.555 119.799 120.400 -0.077 0.000 2.473 237 D HA 0.281 4.920 4.640 -0.002 0.000 0.230 237 D C -0.857 175.152 176.300 -0.485 0.000 1.097 237 D CA 0.549 54.370 54.000 -0.298 0.000 0.861 237 D CB 0.430 41.035 40.800 -0.325 0.000 1.114 237 D HN 0.639 nan 8.370 nan 0.000 0.500 238 Y N -0.085 120.246 120.300 0.051 0.000 2.524 238 Y HA 0.508 5.057 4.550 -0.002 0.000 0.347 238 Y C -0.894 175.043 175.900 0.062 0.000 1.005 238 Y CA -1.375 56.769 58.100 0.072 0.000 1.025 238 Y CB 1.632 40.155 38.460 0.105 0.000 1.275 238 Y HN -0.258 nan 8.280 nan 0.000 0.460 239 I N 1.799 122.502 120.570 0.221 0.000 2.607 239 I HA 0.619 4.787 4.170 -0.002 0.000 0.305 239 I C -0.217 175.997 176.117 0.161 0.000 0.995 239 I CA -0.261 61.150 61.300 0.186 0.000 1.148 239 I CB 1.550 39.636 38.000 0.144 0.000 1.323 239 I HN 0.655 nan 8.210 nan 0.000 0.461 240 S N 6.632 122.421 115.700 0.148 0.000 2.593 240 S HA 0.886 5.355 4.470 -0.002 0.000 0.297 240 S C -1.029 173.575 174.600 0.008 0.000 1.112 240 S CA -0.642 57.612 58.200 0.090 0.000 1.043 240 S CB 1.362 64.662 63.200 0.167 0.000 1.054 240 S HN 0.396 nan 8.310 nan 0.000 0.516 241 L N 2.091 123.210 121.223 -0.172 0.000 2.401 241 L HA 0.570 4.909 4.340 -0.002 0.000 0.266 241 L C -0.386 176.309 176.870 -0.291 0.000 0.991 241 L CA -0.547 54.042 54.840 -0.417 0.000 0.818 241 L CB 1.847 43.164 42.059 -1.237 0.000 1.321 241 L HN 0.822 nan 8.230 nan 0.000 0.413 242 H N 1.391 120.321 119.070 -0.233 0.000 2.589 242 H HA 0.655 5.210 4.556 -0.002 0.000 0.351 242 H C -1.206 174.166 175.328 0.072 0.000 1.074 242 H CA -0.876 55.152 56.048 -0.034 0.000 1.203 242 H CB 2.800 32.581 29.762 0.031 0.000 1.558 242 H HN 0.433 nan 8.280 nan 0.000 0.522 243 Q N 2.569 122.524 119.800 0.258 0.000 2.331 243 Q HA 0.347 4.685 4.340 -0.002 0.000 0.272 243 Q C -2.030 173.722 176.000 -0.413 0.000 1.062 243 Q CA -0.686 55.088 55.803 -0.049 0.000 0.806 243 Q CB 1.546 30.362 28.738 0.130 0.000 1.312 243 Q HN 0.509 nan 8.270 nan 0.000 0.431 244 Y N 1.788 121.992 120.300 -0.160 0.000 2.536 244 Y HA 0.660 5.208 4.550 -0.002 0.000 0.347 244 Y C -1.075 174.638 175.900 -0.311 0.000 1.000 244 Y CA -0.707 57.340 58.100 -0.089 0.000 1.051 244 Y CB 1.721 40.274 38.460 0.155 0.000 1.259 244 Y HN 0.522 nan 8.280 nan 0.000 0.468 245 Y N -0.041 120.480 120.300 0.369 0.000 2.536 245 Y HA 0.791 5.340 4.550 -0.002 0.000 0.347 245 Y C 0.342 176.425 175.900 0.306 0.000 1.000 245 Y CA -1.608 56.644 58.100 0.253 0.000 1.051 245 Y CB 2.424 40.976 38.460 0.152 0.000 1.259 245 Y HN 0.683 nan 8.280 nan 0.000 0.468 246 G N 0.623 109.630 108.800 0.345 0.000 2.672 246 G HA2 0.374 4.333 3.960 -0.002 0.000 0.292 246 G HA3 0.374 4.333 3.960 -0.002 0.000 0.292 246 G C -1.267 173.255 174.900 -0.631 0.000 1.375 246 G CA -0.815 44.155 45.100 -0.217 0.000 0.890 246 G HN 0.447 nan 8.290 nan 0.000 0.476 247 N N -0.701 116.949 118.700 -1.750 0.000 2.610 247 N HA 0.160 4.899 4.740 -0.002 0.000 0.307 247 N C 1.071 176.172 175.510 -0.681 0.000 1.813 247 N CA -0.368 51.946 53.050 -1.226 0.000 0.901 247 N CB 0.766 38.228 38.487 -1.709 0.000 1.354 247 N HN 0.395 nan 8.380 nan 0.000 0.491 248 K N 0.039 120.208 120.400 -0.385 0.000 2.147 248 K HA -0.006 4.313 4.320 -0.002 0.000 0.205 248 K C 1.265 177.819 176.600 -0.076 0.000 1.049 248 K CA 1.083 57.322 56.287 -0.081 0.000 0.936 248 K CB 0.221 32.706 32.500 -0.023 0.000 0.722 248 K HN 0.373 nan 8.250 nan 0.000 0.446 249 E N 0.510 120.645 120.200 -0.108 0.000 2.204 249 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 249 E C -0.026 176.543 176.600 -0.052 0.000 0.990 249 E CA 0.440 56.805 56.400 -0.059 0.000 0.821 249 E CB -0.196 29.479 29.700 -0.042 0.000 0.750 249 E HN 0.266 nan 8.360 nan 0.000 0.477 250 N N 1.377 120.016 118.700 -0.101 0.000 2.771 250 N HA -0.151 4.587 4.740 -0.002 0.000 0.249 250 N C -1.814 173.679 175.510 -0.028 0.000 1.069 250 N CA 0.763 53.772 53.050 -0.069 0.000 0.688 250 N CB -1.036 37.443 38.487 -0.013 0.000 0.928 250 N HN 0.125 nan 8.380 nan 0.000 0.551 251 D N -0.481 119.898 120.400 -0.035 0.000 2.389 251 D HA 0.378 5.017 4.640 -0.002 0.000 0.256 251 D C 0.884 177.232 176.300 0.080 0.000 1.239 251 D CA -0.169 53.853 54.000 0.038 0.000 0.925 251 D CB 0.559 41.392 40.800 0.056 0.000 1.145 251 D HN 0.211 nan 8.370 nan 0.000 0.542 252 T N 1.191 115.802 114.554 0.095 0.000 2.788 252 T HA -0.084 4.265 4.350 -0.002 0.000 0.268 252 T C 1.855 176.659 174.700 0.173 0.000 1.044 252 T CA 1.405 63.599 62.100 0.157 0.000 1.139 252 T CB 0.142 69.085 68.868 0.125 0.000 0.867 252 T HN 0.482 nan 8.240 nan 0.000 0.454 253 A N 1.846 124.750 122.820 0.141 0.000 1.845 253 A HA -0.165 4.154 4.320 -0.002 0.000 0.215 253 A C 2.130 179.810 177.584 0.160 0.000 1.195 253 A CA 2.076 54.205 52.037 0.153 0.000 0.616 253 A CB -1.033 18.082 19.000 0.192 0.000 0.832 253 A HN 0.471 nan 8.150 nan 0.000 0.443 254 D N -1.824 118.670 120.400 0.157 0.000 2.144 254 D HA -0.146 4.493 4.640 -0.002 0.000 0.199 254 D C 1.622 177.960 176.300 0.063 0.000 0.984 254 D CA 1.230 55.313 54.000 0.137 0.000 0.834 254 D CB -0.197 40.718 40.800 0.191 0.000 0.955 254 D HN 0.317 nan 8.370 nan 0.000 0.465 255 F N 0.919 120.831 119.950 -0.063 0.000 2.091 255 F HA -0.148 4.378 4.527 -0.002 0.000 0.299 255 F C 1.798 177.497 175.800 -0.169 0.000 1.103 255 F CA 1.347 59.275 58.000 -0.120 0.000 1.228 255 F CB -0.466 38.483 39.000 -0.086 0.000 0.984 255 F HN 0.015 nan 8.300 nan 0.000 0.477 256 L N -0.452 120.691 121.223 -0.133 0.000 2.275 256 L HA -0.096 4.242 4.340 -0.002 0.000 0.215 256 L C 2.490 179.205 176.870 -0.258 0.000 1.119 256 L CA 0.827 55.527 54.840 -0.232 0.000 0.790 256 L CB -0.981 41.041 42.059 -0.062 0.000 0.919 256 L HN 0.228 nan 8.230 nan 0.000 0.443 257 A N -0.212 122.438 122.820 -0.283 0.000 2.168 257 A HA -0.108 4.211 4.320 -0.002 0.000 0.215 257 A C 2.136 179.357 177.584 -0.604 0.000 1.152 257 A CA 0.759 52.540 52.037 -0.427 0.000 0.716 257 A CB -0.222 18.442 19.000 -0.559 0.000 0.794 257 A HN 0.297 nan 8.150 nan 0.000 0.465 258 K N 0.630 120.651 120.400 -0.632 0.000 2.365 258 K HA -0.085 4.233 4.320 -0.002 0.000 0.199 258 K C 2.056 178.302 176.600 -0.589 0.000 1.045 258 K CA 1.189 57.040 56.287 -0.726 0.000 0.962 258 K CB -0.094 31.768 32.500 -1.062 0.000 0.759 258 K HN 0.666 nan 8.250 nan 0.000 0.469 259 S N 1.143 116.600 115.700 -0.406 0.000 2.447 259 S HA -0.147 4.322 4.470 -0.002 0.000 0.233 259 S C 1.261 175.816 174.600 -0.075 0.000 1.006 259 S CA 1.226 59.320 58.200 -0.177 0.000 0.957 259 S CB -0.157 62.961 63.200 -0.138 0.000 0.773 259 S HN 0.165 nan 8.310 nan 0.000 0.507 260 D N 2.213 122.547 120.400 -0.109 0.000 2.178 260 D HA -0.060 4.579 4.640 -0.002 0.000 0.201 260 D C 1.475 177.807 176.300 0.052 0.000 0.980 260 D CA 1.213 55.198 54.000 -0.025 0.000 0.842 260 D CB -0.389 40.383 40.800 -0.046 0.000 0.948 260 D HN 0.451 nan 8.370 nan 0.000 0.472 261 D N -0.166 120.268 120.400 0.057 0.000 2.183 261 D HA -0.078 4.561 4.640 -0.002 0.000 0.203 261 D C 2.143 178.593 176.300 0.250 0.000 0.969 261 D CA 0.159 54.256 54.000 0.162 0.000 0.842 261 D CB -0.070 40.843 40.800 0.189 0.000 0.957 261 D HN 0.158 nan 8.370 nan 0.000 0.484 262 L N 1.384 122.767 121.223 0.266 0.000 2.027 262 L HA -0.136 4.203 4.340 -0.002 0.000 0.206 262 L C 1.756 178.757 176.870 0.218 0.000 1.074 262 L CA 1.845 56.888 54.840 0.338 0.000 0.745 262 L CB -0.605 41.605 42.059 0.251 0.000 0.898 262 L HN -0.167 nan 8.230 nan 0.000 0.433 263 D N -0.864 119.604 120.400 0.112 0.000 2.092 263 D HA -0.241 4.398 4.640 -0.002 0.000 0.193 263 D C 1.663 178.001 176.300 0.063 0.000 0.994 263 D CA 1.689 55.721 54.000 0.054 0.000 0.828 263 D CB 0.009 40.879 40.800 0.116 0.000 0.963 263 D HN 0.402 nan 8.370 nan 0.000 0.450 264 D N -0.833 119.649 120.400 0.136 0.000 2.149 264 D HA -0.168 4.470 4.640 -0.002 0.000 0.198 264 D C 1.630 178.071 176.300 0.234 0.000 0.990 264 D CA 0.511 54.608 54.000 0.162 0.000 0.839 264 D CB -0.379 40.519 40.800 0.163 0.000 0.948 264 D HN 0.258 nan 8.370 nan 0.000 0.460 265 F N 1.171 121.175 119.950 0.090 0.000 2.075 265 F HA -0.096 4.430 4.527 -0.002 0.000 0.297 265 F C 2.053 177.920 175.800 0.110 0.000 1.113 265 F CA 0.926 58.990 58.000 0.106 0.000 1.218 265 F CB -0.716 38.337 39.000 0.088 0.000 0.984 265 F HN -0.113 nan 8.300 nan 0.000 0.472 266 I N 0.499 120.996 120.570 -0.122 0.000 2.163 266 I HA -0.343 3.826 4.170 -0.002 0.000 0.243 266 I C 2.592 178.601 176.117 -0.181 0.000 1.085 266 I CA 1.642 62.772 61.300 -0.283 0.000 1.347 266 I CB -0.522 37.245 38.000 -0.389 0.000 1.044 266 I HN 0.056 nan 8.210 nan 0.000 0.408 267 R N -0.067 120.368 120.500 -0.109 0.000 2.159 267 R HA -0.127 4.212 4.340 -0.002 0.000 0.237 267 R C 2.439 178.771 176.300 0.053 0.000 1.131 267 R CA 1.472 57.577 56.100 0.009 0.000 0.982 267 R CB -0.389 29.956 30.300 0.074 0.000 0.868 267 R HN 0.291 nan 8.270 nan 0.000 0.453 268 S N 0.019 115.778 115.700 0.098 0.000 2.387 268 S HA -0.046 4.423 4.470 -0.002 0.000 0.226 268 S C 2.023 176.680 174.600 0.095 0.000 1.026 268 S CA 0.784 59.069 58.200 0.142 0.000 0.972 268 S CB 0.107 63.500 63.200 0.321 0.000 0.814 268 S HN 0.067 nan 8.310 nan 0.000 0.477 269 V N 2.164 122.124 119.914 0.077 0.000 2.358 269 V HA -0.140 3.979 4.120 -0.002 0.000 0.246 269 V C 2.032 178.140 176.094 0.023 0.000 1.047 269 V CA 1.440 63.761 62.300 0.036 0.000 1.035 269 V CB -0.611 31.163 31.823 -0.083 0.000 0.658 269 V HN 0.447 nan 8.190 nan 0.000 0.452 270 I N 0.558 121.135 120.570 0.011 0.000 2.163 270 I HA -0.274 3.894 4.170 -0.002 0.000 0.243 270 I C 2.679 178.826 176.117 0.049 0.000 1.085 270 I CA 1.639 62.958 61.300 0.032 0.000 1.347 270 I CB -0.607 37.422 38.000 0.048 0.000 1.044 270 I HN 0.302 nan 8.210 nan 0.000 0.408 271 A N 0.349 123.201 122.820 0.052 0.000 1.933 271 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 271 A C 2.368 179.999 177.584 0.079 0.000 1.175 271 A CA 2.414 54.486 52.037 0.058 0.000 0.628 271 A CB -1.071 17.955 19.000 0.042 0.000 0.814 271 A HN 0.415 nan 8.150 nan 0.000 0.444 272 T N -0.728 113.864 114.554 0.064 0.000 2.708 272 T HA -0.197 4.151 4.350 -0.002 0.000 0.266 272 T C 1.919 176.716 174.700 0.162 0.000 1.037 272 T CA 1.536 63.697 62.100 0.102 0.000 1.146 272 T CB -0.761 68.129 68.868 0.036 0.000 0.865 272 T HN 0.570 nan 8.240 nan 0.000 0.435 273 C N 1.819 121.184 119.300 0.108 0.000 2.413 273 C HA -0.107 4.351 4.460 -0.002 0.000 0.277 273 C C 2.642 177.701 174.990 0.115 0.000 1.228 273 C CA 0.667 59.748 59.018 0.105 0.000 1.731 273 C CB -1.024 26.742 27.740 0.044 0.000 2.042 273 C HN 0.563 nan 8.230 nan 0.000 0.468 274 D N -0.803 119.650 120.400 0.089 0.000 2.178 274 D HA -0.124 4.515 4.640 -0.002 0.000 0.201 274 D C 1.669 178.011 176.300 0.070 0.000 0.980 274 D CA 1.111 55.150 54.000 0.065 0.000 0.842 274 D CB -0.596 40.237 40.800 0.055 0.000 0.948 274 D HN 0.676 nan 8.370 nan 0.000 0.472 275 Y N 1.610 121.904 120.300 -0.010 0.000 2.128 275 Y HA -0.212 4.337 4.550 -0.002 0.000 0.284 275 Y C 1.991 177.861 175.900 -0.050 0.000 1.154 275 Y CA 1.312 59.395 58.100 -0.029 0.000 1.149 275 Y CB -0.313 38.131 38.460 -0.026 0.000 0.976 275 Y HN -0.136 nan 8.280 nan 0.000 0.505 276 I N 1.067 121.473 120.570 -0.273 0.000 2.315 276 I HA -0.253 3.915 4.170 -0.002 0.000 0.248 276 I C 2.433 178.298 176.117 -0.420 0.000 1.117 276 I CA 1.592 62.659 61.300 -0.388 0.000 1.404 276 I CB -1.305 36.646 38.000 -0.081 0.000 1.071 276 I HN 0.323 nan 8.210 nan 0.000 0.419 277 K N 1.468 121.718 120.400 -0.250 0.000 2.044 277 K HA -0.221 4.098 4.320 -0.002 0.000 0.210 277 K C 2.189 178.593 176.600 -0.326 0.000 1.049 277 K CA 1.943 58.023 56.287 -0.345 0.000 0.927 277 K CB -0.023 32.450 32.500 -0.044 0.000 0.713 277 K HN 0.239 nan 8.250 nan 0.000 0.443 278 A N 1.395 124.076 122.820 -0.232 0.000 1.908 278 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 278 A C 2.081 179.509 177.584 -0.260 0.000 1.181 278 A CA 1.900 53.820 52.037 -0.195 0.000 0.627 278 A CB -0.511 18.418 19.000 -0.119 0.000 0.818 278 A HN 0.413 nan 8.150 nan 0.000 0.445 279 K N -0.565 119.607 120.400 -0.381 0.000 2.032 279 K HA -0.158 4.161 4.320 -0.002 0.000 0.209 279 K C 1.597 178.002 176.600 -0.324 0.000 1.048 279 K CA 1.522 57.584 56.287 -0.375 0.000 0.927 279 K CB -0.048 32.144 32.500 -0.513 0.000 0.712 279 K HN 0.161 nan 8.250 nan 0.000 0.441 280 K N 0.581 120.732 120.400 -0.414 0.000 2.432 280 K HA -0.015 4.304 4.320 -0.002 0.000 0.196 280 K C 0.191 176.605 176.600 -0.310 0.000 1.038 280 K CA 0.438 56.481 56.287 -0.406 0.000 0.986 280 K CB 0.030 32.139 32.500 -0.651 0.000 0.782 280 K HN 0.149 nan 8.250 nan 0.000 0.485 281 R N 0.292 120.629 120.500 -0.272 0.000 3.525 281 R HA -0.133 4.206 4.340 -0.002 0.000 0.276 281 R C -0.126 176.068 176.300 -0.176 0.000 1.116 281 R CA 0.733 56.720 56.100 -0.188 0.000 0.745 281 R CB -2.542 27.674 30.300 -0.139 0.000 1.185 281 R HN 0.110 nan 8.270 nan 0.000 0.454 282 S N -0.587 114.973 115.700 -0.233 0.000 2.616 282 S HA 0.353 4.822 4.470 -0.002 0.000 0.277 282 S C 1.010 175.567 174.600 -0.073 0.000 1.234 282 S CA -0.761 57.343 58.200 -0.160 0.000 1.028 282 S CB 1.075 64.143 63.200 -0.219 0.000 0.988 282 S HN 0.336 nan 8.310 nan 0.000 0.522 283 K N 1.313 121.695 120.400 -0.030 0.000 2.404 283 K HA 0.136 4.455 4.320 -0.002 0.000 0.194 283 K C 0.324 176.928 176.600 0.006 0.000 1.023 283 K CA 0.169 56.447 56.287 -0.014 0.000 1.094 283 K CB 0.188 32.680 32.500 -0.013 0.000 0.841 283 K HN 0.405 nan 8.250 nan 0.000 0.523 284 K N 1.830 122.256 120.400 0.043 0.000 2.183 284 K HA 0.072 4.390 4.320 -0.002 0.000 0.274 284 K C -1.131 175.466 176.600 -0.005 0.000 1.009 284 K CA -0.523 55.779 56.287 0.026 0.000 0.888 284 K CB 0.926 33.451 32.500 0.041 0.000 1.078 284 K HN -0.171 nan 8.250 nan 0.000 0.459 285 D N 4.284 124.569 120.400 -0.190 0.000 2.249 285 D HA 0.164 4.803 4.640 -0.002 0.000 0.246 285 D C 0.223 176.132 176.300 -0.653 0.000 1.114 285 D CA -0.305 53.465 54.000 -0.384 0.000 0.854 285 D CB 0.811 41.295 40.800 -0.526 0.000 1.132 285 D HN 0.369 nan 8.370 nan 0.000 0.461 286 I N 2.921 123.199 120.570 -0.487 0.000 2.556 286 I HA 0.013 4.182 4.170 -0.002 0.000 0.284 286 I C 0.244 176.097 176.117 -0.441 0.000 1.114 286 I CA -0.060 60.955 61.300 -0.475 0.000 1.418 286 I CB -0.453 37.329 38.000 -0.363 0.000 1.394 286 I HN 0.228 nan 8.210 nan 0.000 0.552 287 Y N 5.497 125.712 120.300 -0.143 0.000 2.453 287 Y HA 0.422 4.971 4.550 -0.002 0.000 0.326 287 Y C 0.092 176.111 175.900 0.199 0.000 1.186 287 Y CA -0.928 57.183 58.100 0.018 0.000 1.200 287 Y CB 0.983 39.446 38.460 0.004 0.000 1.247 287 Y HN 0.261 nan 8.280 nan 0.000 0.482 288 L N 1.470 122.916 121.223 0.372 0.000 2.276 288 L HA 0.333 4.672 4.340 -0.002 0.000 0.286 288 L C 0.124 177.139 176.870 0.241 0.000 1.061 288 L CA 0.023 55.009 54.840 0.243 0.000 0.807 288 L CB 1.343 43.480 42.059 0.130 0.000 1.177 288 L HN 0.550 nan 8.230 nan 0.000 0.429 289 S N 3.756 119.547 115.700 0.152 0.000 2.461 289 S HA 0.363 4.832 4.470 -0.002 0.000 0.322 289 S C -0.387 174.244 174.600 0.052 0.000 1.063 289 S CA -0.467 57.743 58.200 0.018 0.000 1.120 289 S CB -0.159 62.974 63.200 -0.111 0.000 0.968 289 S HN 0.338 nan 8.310 nan 0.000 0.467 290 F N 5.193 125.143 119.950 -0.001 0.000 2.626 290 F HA 0.266 4.791 4.527 -0.002 0.000 0.353 290 F C 0.730 176.564 175.800 0.057 0.000 1.230 290 F CA -1.382 56.635 58.000 0.030 0.000 1.298 290 F CB 0.142 39.131 39.000 -0.019 0.000 1.670 290 F HN 0.666 nan 8.300 nan 0.000 0.633 291 D N 0.171 120.617 120.400 0.078 0.000 2.325 291 D HA 0.016 4.655 4.640 -0.002 0.000 0.234 291 D C -0.339 175.790 176.300 -0.285 0.000 1.122 291 D CA 0.265 54.217 54.000 -0.080 0.000 0.850 291 D CB -0.255 40.438 40.800 -0.179 0.000 0.921 291 D HN 0.443 nan 8.370 nan 0.000 0.513 292 E N 0.606 120.710 120.200 -0.159 0.000 2.404 292 E HA 0.237 4.585 4.350 -0.002 0.000 0.298 292 E C -1.346 175.295 176.600 0.068 0.000 0.908 292 E CA -0.831 55.458 56.400 -0.184 0.000 0.808 292 E CB 1.378 30.801 29.700 -0.461 0.000 1.380 292 E HN 0.322 nan 8.360 nan 0.000 0.392 293 W N 3.060 124.297 121.300 -0.105 0.000 3.127 293 W HA 0.776 5.434 4.660 -0.002 0.000 0.330 293 W C -1.207 175.249 176.519 -0.105 0.000 1.187 293 W CA -0.664 56.557 57.345 -0.205 0.000 1.198 293 W CB 1.453 30.746 29.460 -0.278 0.000 1.408 293 W HN 0.435 nan 8.180 nan 0.000 0.529 294 N N 0.201 118.967 118.700 0.110 0.000 4.173 294 N HA 0.152 4.890 4.740 -0.002 0.000 0.218 294 N C -2.012 173.766 175.510 0.447 0.000 1.312 294 N CA -0.488 52.668 53.050 0.176 0.000 0.834 294 N CB 1.754 40.291 38.487 0.084 0.000 1.467 294 N HN 0.270 nan 8.380 nan 0.000 0.468 295 V N 1.571 121.744 119.914 0.432 0.000 2.614 295 V HA 0.452 4.570 4.120 -0.002 0.000 0.291 295 V C -0.454 176.127 176.094 0.812 0.000 1.049 295 V CA 0.181 62.861 62.300 0.633 0.000 1.038 295 V CB 0.607 32.824 31.823 0.656 0.000 0.980 295 V HN 0.642 nan 8.190 nan 0.000 0.481 296 W N 8.571 130.176 121.300 0.509 0.000 3.097 296 W HA 0.535 5.194 4.660 -0.002 0.000 0.325 296 W C -0.970 175.702 176.519 0.256 0.000 1.056 296 W CA -1.502 56.013 57.345 0.283 0.000 1.254 296 W CB 0.874 30.341 29.460 0.013 0.000 1.202 296 W HN 0.656 nan 8.180 nan 0.000 0.400 297 Y N 1.307 121.702 120.300 0.159 0.000 2.510 297 Y HA 0.237 4.786 4.550 -0.002 0.000 0.285 297 Y C 1.661 177.529 175.900 -0.054 0.000 1.089 297 Y CA 0.795 58.829 58.100 -0.110 0.000 1.007 297 Y CB -0.309 38.042 38.460 -0.182 0.000 1.372 297 Y HN 0.243 nan 8.280 nan 0.000 0.563 298 H N 1.809 120.469 119.070 -0.684 0.000 2.321 298 H HA -0.159 4.396 4.556 -0.002 0.000 0.295 298 H C 2.112 177.296 175.328 -0.240 0.000 1.102 298 H CA 3.173 58.862 56.048 -0.598 0.000 1.266 298 H CB -0.055 29.348 29.762 -0.599 0.000 1.363 298 H HN 0.519 nan 8.280 nan 0.000 0.492 299 S N 0.203 115.901 115.700 -0.004 0.000 2.603 299 S HA -0.048 4.421 4.470 -0.002 0.000 0.220 299 S C 1.588 176.205 174.600 0.027 0.000 0.967 299 S CA 0.360 58.557 58.200 -0.005 0.000 0.920 299 S CB 0.020 63.198 63.200 -0.037 0.000 0.773 299 S HN 0.323 nan 8.310 nan 0.000 0.529 300 N N 3.576 122.299 118.700 0.038 0.000 2.061 300 N HA -0.100 4.639 4.740 -0.002 0.000 0.193 300 N C 1.379 176.889 175.510 0.001 0.000 1.030 300 N CA 1.663 54.724 53.050 0.019 0.000 0.856 300 N CB -0.845 37.620 38.487 -0.036 0.000 1.023 300 N HN 0.426 nan 8.380 nan 0.000 0.424 301 N N 0.826 119.523 118.700 -0.006 0.000 2.104 301 N HA -0.120 4.618 4.740 -0.002 0.000 0.190 301 N C 1.431 176.935 175.510 -0.009 0.000 1.024 301 N CA 1.020 54.065 53.050 -0.008 0.000 0.853 301 N CB -0.212 38.270 38.487 -0.008 0.000 1.008 301 N HN 0.472 nan 8.380 nan 0.000 0.424 302 E N -0.006 120.186 120.200 -0.013 0.000 2.158 302 E HA -0.035 4.314 4.350 -0.002 0.000 0.191 302 E C 1.122 177.712 176.600 -0.018 0.000 0.982 302 E CA 0.640 57.028 56.400 -0.020 0.000 0.823 302 E CB -0.021 29.660 29.700 -0.032 0.000 0.766 302 E HN 0.274 nan 8.360 nan 0.000 0.468 303 D N 0.896 121.290 120.400 -0.009 0.000 2.117 303 D HA -0.132 4.507 4.640 -0.002 0.000 0.197 303 D C 1.935 178.240 176.300 0.009 0.000 0.987 303 D CA 1.501 55.502 54.000 0.001 0.000 0.829 303 D CB -0.397 40.423 40.800 0.034 0.000 0.961 303 D HN 0.205 nan 8.370 nan 0.000 0.460 304 A N 1.122 123.946 122.820 0.008 0.000 1.908 304 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 304 A C 1.976 179.559 177.584 -0.002 0.000 1.181 304 A CA 1.464 53.502 52.037 0.003 0.000 0.627 304 A CB -0.607 18.392 19.000 -0.003 0.000 0.818 304 A HN 0.188 nan 8.150 nan 0.000 0.445 305 N N -0.343 118.354 118.700 -0.005 0.000 2.381 305 N HA -0.070 4.669 4.740 -0.002 0.000 0.182 305 N C 1.632 177.138 175.510 -0.008 0.000 1.025 305 N CA 1.201 54.247 53.050 -0.007 0.000 0.888 305 N CB -0.245 38.237 38.487 -0.009 0.000 0.965 305 N HN 0.581 nan 8.380 nan 0.000 0.438 306 I N 0.777 121.340 120.570 -0.012 0.000 2.094 306 I HA -0.181 3.988 4.170 -0.002 0.000 0.234 306 I C 0.307 176.413 176.117 -0.018 0.000 1.063 306 I CA 0.999 62.288 61.300 -0.018 0.000 1.328 306 I CB 0.017 38.001 38.000 -0.027 0.000 1.058 306 I HN 0.055 nan 8.210 nan 0.000 0.400 307 M N 0.646 120.233 119.600 -0.021 0.000 2.018 307 M HA 0.447 4.925 4.480 -0.002 0.000 0.311 307 M C -0.286 176.006 176.300 -0.013 0.000 0.928 307 M CA -0.595 54.687 55.300 -0.030 0.000 0.911 307 M CB 1.590 34.141 32.600 -0.082 0.000 1.447 307 M HN 0.120 nan 8.290 nan 0.000 0.407 308 Q N 1.136 120.936 119.800 -0.001 0.000 1.202 308 Q HA -0.297 4.042 4.340 -0.002 0.000 0.374 308 Q C 0.531 176.538 176.000 0.011 0.000 1.006 308 Q CA 1.635 57.441 55.803 0.006 0.000 0.589 308 Q CB -0.973 27.767 28.738 0.003 0.000 4.807 308 Q HN 1.002 nan 8.270 nan 0.000 0.528 309 N N -0.092 118.615 118.700 0.012 0.000 1.293 309 N HA -0.348 4.390 4.740 -0.002 0.000 0.131 309 N C 1.353 176.889 175.510 0.042 0.000 0.217 309 N CA 2.741 55.804 53.050 0.022 0.000 1.156 309 N CB -0.878 37.619 38.487 0.017 0.000 1.264 309 N HN 0.574 nan 8.380 nan 0.000 0.796 310 E N 0.716 120.949 120.200 0.055 0.000 2.872 310 E HA 0.245 4.593 4.350 -0.002 0.000 0.221 310 E C -2.001 174.664 176.600 0.107 0.000 1.119 310 E CA 0.427 56.855 56.400 0.047 0.000 1.048 310 E CB -0.467 29.228 29.700 -0.009 0.000 2.574 310 E HN 0.585 nan 8.360 nan 0.000 0.568 311 P HA 0.414 nan 4.420 nan 0.000 0.347 311 P C -1.074 176.443 177.300 0.361 0.000 1.056 311 P CA -0.017 63.134 63.100 0.085 0.000 0.796 311 P CB 0.160 31.724 31.700 -0.226 0.000 1.342 312 W N 0.260 121.588 121.300 0.047 0.000 6.351 312 W HA -0.166 4.492 4.660 -0.002 0.000 0.403 312 W C 0.015 176.550 176.519 0.027 0.000 1.540 312 W CA 0.151 57.524 57.345 0.046 0.000 1.055 312 W CB -2.872 26.616 29.460 0.047 0.000 2.721 312 W HN 0.452 nan 8.180 nan 0.000 1.542 313 R N -1.389 119.222 120.500 0.185 0.000 2.448 313 R HA -0.165 4.173 4.340 -0.002 0.000 0.336 313 R C -0.262 176.092 176.300 0.090 0.000 1.038 313 R CA 1.122 57.280 56.100 0.098 0.000 0.804 313 R CB -1.668 28.650 30.300 0.030 0.000 2.350 313 R HN 0.550 nan 8.270 nan 0.000 0.484 314 I N 1.345 121.943 120.570 0.047 0.000 2.331 314 I HA 0.294 4.462 4.170 -0.002 0.000 0.292 314 I C 1.209 177.323 176.117 -0.005 0.000 0.998 314 I CA 0.078 61.381 61.300 0.004 0.000 1.267 314 I CB 1.680 39.651 38.000 -0.048 0.000 1.386 314 I HN 0.707 nan 8.210 nan 0.000 0.476 315 A N 5.994 128.817 122.820 0.005 0.000 2.519 315 A HA -0.120 4.199 4.320 -0.002 0.000 0.297 315 A C -2.292 175.275 177.584 -0.028 0.000 1.472 315 A CA -0.410 51.631 52.037 0.007 0.000 0.739 315 A CB -1.943 17.084 19.000 0.044 0.000 1.096 315 A HN 0.509 nan 8.150 nan 0.000 0.414 316 P HA 0.314 nan 4.420 nan 0.000 0.274 316 P C -2.660 174.581 177.300 -0.098 0.000 1.231 316 P CA -1.634 61.431 63.100 -0.059 0.000 0.790 316 P CB 0.068 31.734 31.700 -0.056 0.000 0.951 317 P HA 0.149 nan 4.420 nan 0.000 0.241 317 P C -0.334 176.879 177.300 -0.144 0.000 1.760 317 P CA 0.361 63.392 63.100 -0.114 0.000 1.081 317 P CB -0.251 31.399 31.700 -0.082 0.000 1.975 318 L N 2.508 123.610 121.223 -0.202 0.000 2.357 318 L HA 0.268 4.607 4.340 -0.002 0.000 0.273 318 L C 1.038 177.710 176.870 -0.329 0.000 1.080 318 L CA -1.036 53.653 54.840 -0.251 0.000 0.803 318 L CB 0.584 42.445 42.059 -0.331 0.000 1.174 318 L HN 0.010 nan 8.230 nan 0.000 0.443 319 L N 1.919 122.963 121.223 -0.298 0.000 3.717 319 L HA -0.216 4.122 4.340 -0.002 0.000 0.414 319 L C 0.147 176.805 176.870 -0.352 0.000 1.228 319 L CA 0.844 55.454 54.840 -0.382 0.000 0.918 319 L CB -1.621 40.032 42.059 -0.677 0.000 1.865 319 L HN 0.656 nan 8.230 nan 0.000 0.922 320 E N -0.203 119.847 120.200 -0.249 0.000 2.201 320 E HA 0.186 4.534 4.350 -0.002 0.000 0.272 320 E C 0.056 176.510 176.600 -0.242 0.000 1.228 320 E CA -0.618 55.640 56.400 -0.236 0.000 1.305 320 E CB 0.052 29.646 29.700 -0.177 0.000 1.381 320 E HN 0.304 nan 8.360 nan 0.000 0.475 321 D N 1.583 121.793 120.400 -0.316 0.000 2.493 321 D HA -0.015 4.623 4.640 -0.002 0.000 0.240 321 D C -0.063 175.891 176.300 -0.578 0.000 1.142 321 D CA 0.448 54.185 54.000 -0.439 0.000 0.872 321 D CB 0.673 41.106 40.800 -0.611 0.000 1.173 321 D HN 0.225 nan 8.370 nan 0.000 0.467 322 I N 3.719 123.965 120.570 -0.539 0.000 2.312 322 I HA 0.132 4.301 4.170 -0.002 0.000 0.290 322 I C -0.148 175.620 176.117 -0.581 0.000 1.008 322 I CA -0.624 60.440 61.300 -0.394 0.000 1.226 322 I CB -0.230 37.643 38.000 -0.212 0.000 1.371 322 I HN 0.230 nan 8.210 nan 0.000 0.468 323 Y N 4.462 124.728 120.300 -0.056 0.000 2.309 323 Y HA 0.286 4.834 4.550 -0.002 0.000 0.327 323 Y C 1.591 177.541 175.900 0.084 0.000 1.172 323 Y CA -0.316 57.819 58.100 0.060 0.000 1.280 323 Y CB 0.882 39.436 38.460 0.157 0.000 1.234 323 Y HN 0.620 nan 8.280 nan 0.000 0.512 324 T N -1.296 113.466 114.554 0.348 0.000 2.867 324 T HA 0.142 4.491 4.350 -0.002 0.000 0.286 324 T C 0.677 175.584 174.700 0.346 0.000 1.022 324 T CA -0.358 61.914 62.100 0.287 0.000 0.933 324 T CB 0.384 69.431 68.868 0.297 0.000 1.280 324 T HN 0.548 nan 8.240 nan 0.000 0.566 325 F N 1.665 121.713 119.950 0.163 0.000 2.234 325 F HA 0.093 4.619 4.527 -0.002 0.000 0.296 325 F C 2.463 178.390 175.800 0.213 0.000 1.089 325 F CA 1.295 59.392 58.000 0.161 0.000 1.343 325 F CB -0.569 38.495 39.000 0.106 0.000 1.040 325 F HN 0.835 nan 8.300 nan 0.000 0.498 326 E N -0.544 119.699 120.200 0.073 0.000 2.110 326 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 326 E C 1.441 178.171 176.600 0.216 0.000 0.988 326 E CA 1.561 57.997 56.400 0.060 0.000 0.804 326 E CB -0.735 29.117 29.700 0.253 0.000 0.745 326 E HN 0.336 nan 8.360 nan 0.000 0.458 327 D N 1.457 122.080 120.400 0.372 0.000 2.144 327 D HA -0.113 4.525 4.640 -0.002 0.000 0.199 327 D C 2.013 178.399 176.300 0.144 0.000 0.984 327 D CA 1.593 55.854 54.000 0.434 0.000 0.834 327 D CB -0.243 40.921 40.800 0.607 0.000 0.955 327 D HN 0.377 nan 8.370 nan 0.000 0.465 328 A N 0.587 123.435 122.820 0.047 0.000 1.969 328 A HA -0.059 4.260 4.320 -0.002 0.000 0.218 328 A C 2.367 179.858 177.584 -0.154 0.000 1.169 328 A CA 0.611 52.616 52.037 -0.055 0.000 0.635 328 A CB -0.613 18.405 19.000 0.029 0.000 0.810 328 A HN 0.179 nan 8.150 nan 0.000 0.445 329 L N -1.105 119.976 121.223 -0.236 0.000 2.093 329 L HA -0.153 4.185 4.340 -0.002 0.000 0.208 329 L C 2.517 179.337 176.870 -0.085 0.000 1.085 329 L CA 0.856 55.596 54.840 -0.167 0.000 0.755 329 L CB -0.500 41.412 42.059 -0.245 0.000 0.904 329 L HN 0.405 nan 8.230 nan 0.000 0.435 330 L N -0.446 120.705 121.223 -0.120 0.000 2.005 330 L HA -0.131 4.208 4.340 -0.002 0.000 0.207 330 L C 2.457 179.299 176.870 -0.047 0.000 1.072 330 L CA 1.573 56.308 54.840 -0.174 0.000 0.744 330 L CB -0.513 41.301 42.059 -0.409 0.000 0.895 330 L HN -0.092 nan 8.230 nan 0.000 0.433 331 V N 0.322 120.247 119.914 0.018 0.000 2.317 331 V HA -0.326 3.792 4.120 -0.002 0.000 0.251 331 V C 2.604 178.714 176.094 0.026 0.000 1.065 331 V CA 1.945 64.320 62.300 0.125 0.000 1.049 331 V CB -1.732 30.137 31.823 0.077 0.000 0.651 331 V HN 0.658 nan 8.190 nan 0.000 0.450 332 G N -0.429 108.309 108.800 -0.103 0.000 2.446 332 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 332 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 332 G C 1.576 176.586 174.900 0.183 0.000 1.168 332 G CA 1.153 46.197 45.100 -0.093 0.000 0.771 332 G HN 0.482 nan 8.290 nan 0.000 0.551 333 L N -0.172 121.110 121.223 0.099 0.000 2.046 333 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 333 L C 3.125 179.968 176.870 -0.046 0.000 1.077 333 L CA 1.130 55.995 54.840 0.041 0.000 0.747 333 L CB -0.304 41.735 42.059 -0.033 0.000 0.896 333 L HN 0.232 nan 8.230 nan 0.000 0.432 334 M N -0.819 118.721 119.600 -0.100 0.000 2.086 334 M HA -0.243 4.236 4.480 -0.002 0.000 0.261 334 M C 2.328 178.368 176.300 -0.434 0.000 1.067 334 M CA 1.829 56.975 55.300 -0.258 0.000 1.116 334 M CB -0.474 31.981 32.600 -0.241 0.000 1.348 334 M HN 0.203 nan 8.290 nan 0.000 0.407 335 L N 0.071 121.078 121.223 -0.360 0.000 2.012 335 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 335 L C 2.386 179.123 176.870 -0.222 0.000 1.073 335 L CA 1.342 55.984 54.840 -0.330 0.000 0.748 335 L CB -0.617 41.362 42.059 -0.134 0.000 0.891 335 L HN 0.298 nan 8.230 nan 0.000 0.431 336 I N -0.655 119.864 120.570 -0.086 0.000 2.151 336 I HA -0.339 3.829 4.170 -0.002 0.000 0.243 336 I C 2.491 178.559 176.117 -0.081 0.000 1.080 336 I CA 1.821 63.088 61.300 -0.054 0.000 1.339 336 I CB -0.530 37.495 38.000 0.042 0.000 1.039 336 I HN 0.299 nan 8.210 nan 0.000 0.409 337 T N 1.255 115.752 114.554 -0.095 0.000 2.746 337 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 337 T C 1.922 176.597 174.700 -0.041 0.000 1.039 337 T CA 1.204 63.278 62.100 -0.044 0.000 1.142 337 T CB -0.302 68.529 68.868 -0.062 0.000 0.866 337 T HN 0.233 nan 8.240 nan 0.000 0.444 338 L N 0.115 121.201 121.223 -0.227 0.000 2.046 338 L HA -0.071 4.267 4.340 -0.002 0.000 0.208 338 L C 2.699 179.482 176.870 -0.145 0.000 1.077 338 L CA 1.311 55.999 54.840 -0.254 0.000 0.747 338 L CB -0.567 41.194 42.059 -0.496 0.000 0.896 338 L HN 0.276 nan 8.230 nan 0.000 0.432 339 M N -0.525 118.974 119.600 -0.167 0.000 2.108 339 M HA -0.235 4.244 4.480 -0.002 0.000 0.261 339 M C 2.289 178.543 176.300 -0.077 0.000 1.066 339 M CA 1.738 56.966 55.300 -0.121 0.000 1.107 339 M CB -0.364 32.164 32.600 -0.121 0.000 1.356 339 M HN 0.087 nan 8.290 nan 0.000 0.406 340 K N -0.563 119.791 120.400 -0.077 0.000 2.160 340 K HA -0.167 4.152 4.320 -0.002 0.000 0.206 340 K C 0.931 177.367 176.600 -0.273 0.000 1.047 340 K CA 1.011 57.204 56.287 -0.156 0.000 0.930 340 K CB -0.274 32.134 32.500 -0.154 0.000 0.720 340 K HN 0.547 nan 8.250 nan 0.000 0.450 341 H N -1.031 118.011 119.070 -0.047 0.000 2.503 341 H HA 0.236 4.791 4.556 -0.002 0.000 0.296 341 H C 1.028 176.350 175.328 -0.010 0.000 1.097 341 H CA 0.010 56.048 56.048 -0.016 0.000 1.055 341 H CB 0.603 30.360 29.762 -0.009 0.000 1.580 341 H HN 0.157 nan 8.280 nan 0.000 0.546 342 A N 1.140 123.976 122.820 0.027 0.000 2.178 342 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 342 A C 2.068 179.679 177.584 0.045 0.000 1.157 342 A CA 1.287 53.328 52.037 0.008 0.000 0.689 342 A CB -0.131 18.853 19.000 -0.026 0.000 0.787 342 A HN 0.478 nan 8.150 nan 0.000 0.465 343 D N -1.092 119.351 120.400 0.073 0.000 2.224 343 D HA -0.129 4.510 4.640 -0.002 0.000 0.205 343 D C 1.631 178.049 176.300 0.197 0.000 0.965 343 D CA 0.794 54.860 54.000 0.110 0.000 0.852 343 D CB -0.158 40.699 40.800 0.094 0.000 0.947 343 D HN 0.342 nan 8.370 nan 0.000 0.494 344 R N -0.233 120.393 120.500 0.210 0.000 2.383 344 R HA 0.343 4.681 4.340 -0.002 0.000 0.205 344 R C 0.698 177.166 176.300 0.280 0.000 0.875 344 R CA -0.209 56.069 56.100 0.297 0.000 1.039 344 R CB 0.552 30.972 30.300 0.201 0.000 1.267 344 R HN 0.200 nan 8.270 nan 0.000 0.635 345 I N 3.021 123.699 120.570 0.180 0.000 2.363 345 I HA 0.064 4.232 4.170 -0.002 0.000 0.292 345 I C 1.056 177.221 176.117 0.079 0.000 1.075 345 I CA 0.275 61.657 61.300 0.136 0.000 1.333 345 I CB 0.672 38.722 38.000 0.084 0.000 1.415 345 I HN -0.251 nan 8.210 nan 0.000 0.502 346 K N 6.428 126.893 120.400 0.109 0.000 2.373 346 K HA 0.463 4.782 4.320 -0.002 0.000 0.200 346 K C 0.010 176.595 176.600 -0.025 0.000 1.054 346 K CA 0.296 56.603 56.287 0.033 0.000 1.065 346 K CB 1.193 33.718 32.500 0.043 0.000 0.886 346 K HN 0.495 nan 8.250 nan 0.000 0.546 347 I N 0.393 120.936 120.570 -0.045 0.000 2.722 347 I HA 0.432 4.600 4.170 -0.002 0.000 0.295 347 I C -1.281 174.834 176.117 -0.003 0.000 1.161 347 I CA -1.023 60.221 61.300 -0.093 0.000 1.032 347 I CB 2.410 40.258 38.000 -0.254 0.000 1.244 347 I HN -0.172 nan 8.210 nan 0.000 0.421 348 A N 3.947 126.796 122.820 0.049 0.000 2.594 348 A HA 0.823 5.142 4.320 -0.002 0.000 0.295 348 A C -1.697 176.068 177.584 0.303 0.000 1.071 348 A CA -0.451 51.714 52.037 0.213 0.000 0.685 348 A CB 1.784 20.882 19.000 0.163 0.000 1.285 348 A HN 0.712 nan 8.150 nan 0.000 0.405 349 C N 1.604 121.122 119.300 0.363 0.000 2.381 349 C HA 0.535 4.994 4.460 -0.002 0.000 0.328 349 C C -0.105 174.786 174.990 -0.166 0.000 1.190 349 C CA -0.484 58.627 59.018 0.155 0.000 1.369 349 C CB 0.281 28.046 27.740 0.042 0.000 2.029 349 C HN 0.904 nan 8.230 nan 0.000 0.448 350 L N 4.008 124.997 121.223 -0.390 0.000 2.562 350 L HA 0.427 4.766 4.340 -0.002 0.000 0.271 350 L C 0.556 177.143 176.870 -0.472 0.000 1.167 350 L CA 0.622 54.888 54.840 -0.956 0.000 0.917 350 L CB 0.175 41.656 42.059 -0.964 0.000 1.187 350 L HN 0.808 nan 8.230 nan 0.000 0.482 351 A N 6.451 129.057 122.820 -0.357 0.000 2.260 351 A HA 0.600 4.919 4.320 -0.002 0.000 0.312 351 A C -0.166 177.330 177.584 -0.147 0.000 1.321 351 A CA -0.466 51.555 52.037 -0.027 0.000 0.928 351 A CB 0.255 19.429 19.000 0.291 0.000 1.158 351 A HN 0.853 nan 8.150 nan 0.000 0.542 352 Q N 1.074 120.711 119.800 -0.271 0.000 3.017 352 Q HA 0.426 4.765 4.340 -0.002 0.000 0.299 352 Q C 0.360 176.158 176.000 -0.336 0.000 1.046 352 Q CA -1.007 54.593 55.803 -0.339 0.000 0.821 352 Q CB 0.998 29.406 28.738 -0.549 0.000 1.481 352 Q HN 0.578 nan 8.270 nan 0.000 0.494 353 L N 0.181 121.220 121.223 -0.306 0.000 2.102 353 L HA 0.171 4.509 4.340 -0.002 0.000 0.202 353 L C 0.056 176.779 176.870 -0.245 0.000 1.076 353 L CA 1.479 56.163 54.840 -0.260 0.000 0.761 353 L CB 0.610 42.590 42.059 -0.131 0.000 0.921 353 L HN 0.417 nan 8.230 nan 0.000 0.444 354 I N 0.480 120.895 120.570 -0.258 0.000 2.436 354 I HA 0.302 4.471 4.170 -0.002 0.000 0.289 354 I C 0.587 176.527 176.117 -0.295 0.000 1.010 354 I CA -0.404 60.745 61.300 -0.251 0.000 1.098 354 I CB 1.087 38.947 38.000 -0.232 0.000 1.266 354 I HN 0.198 nan 8.210 nan 0.000 0.434 355 N N 2.911 121.441 118.700 -0.283 0.000 1.978 355 N HA -0.197 4.541 4.740 -0.002 0.000 0.217 355 N C 0.357 175.685 175.510 -0.304 0.000 0.677 355 N CA 1.571 54.453 53.050 -0.281 0.000 4.021 355 N CB -0.825 37.512 38.487 -0.251 0.000 0.740 355 N HN 0.426 nan 8.380 nan 0.000 0.276 356 V N 4.034 123.731 119.914 -0.362 0.000 2.405 356 V HA 0.194 4.313 4.120 -0.002 0.000 0.264 356 V C 1.206 177.048 176.094 -0.419 0.000 1.048 356 V CA 0.217 62.253 62.300 -0.441 0.000 0.966 356 V CB -0.368 31.128 31.823 -0.546 0.000 1.015 356 V HN 0.406 nan 8.190 nan 0.000 0.477 357 I N 2.944 123.277 120.570 -0.396 0.000 3.088 357 I HA -0.206 3.963 4.170 -0.002 0.000 0.126 357 I C 0.160 176.237 176.117 -0.067 0.000 0.929 357 I CA 0.783 61.951 61.300 -0.221 0.000 2.771 357 I CB -1.262 36.520 38.000 -0.364 0.000 0.874 357 I HN 0.628 nan 8.210 nan 0.000 0.349 358 A N 5.376 128.186 122.820 -0.017 0.000 2.454 358 A HA 0.914 5.233 4.320 -0.002 0.000 0.302 358 A C -1.818 175.706 177.584 -0.098 0.000 1.079 358 A CA -1.242 50.710 52.037 -0.141 0.000 0.731 358 A CB 1.573 20.427 19.000 -0.244 0.000 1.299 358 A HN 0.323 nan 8.150 nan 0.000 0.413 359 P HA 0.092 nan 4.420 nan 0.000 0.229 359 P C -0.046 177.180 177.300 -0.123 0.000 1.160 359 P CA 0.949 63.955 63.100 -0.156 0.000 0.777 359 P CB 0.086 31.611 31.700 -0.292 0.000 0.814 360 I N 0.149 120.592 120.570 -0.212 0.000 2.410 360 I HA 0.277 4.446 4.170 -0.002 0.000 0.286 360 I C -0.439 175.433 176.117 -0.409 0.000 1.009 360 I CA -1.027 60.117 61.300 -0.260 0.000 1.111 360 I CB 2.512 40.434 38.000 -0.130 0.000 1.262 360 I HN -0.377 nan 8.210 nan 0.000 0.443 361 V N 4.305 123.802 119.914 -0.695 0.000 2.555 361 V HA 0.562 4.681 4.120 -0.002 0.000 0.302 361 V C 0.170 175.962 176.094 -0.503 0.000 1.038 361 V CA -0.503 61.382 62.300 -0.692 0.000 0.887 361 V CB 2.219 33.417 31.823 -1.042 0.000 0.991 361 V HN 0.845 nan 8.190 nan 0.000 0.434 362 T N -0.135 114.280 114.554 -0.230 0.000 2.888 362 T HA 0.496 4.845 4.350 -0.002 0.000 0.284 362 T C 0.500 175.207 174.700 0.012 0.000 1.017 362 T CA -0.681 61.377 62.100 -0.070 0.000 1.022 362 T CB 2.363 71.194 68.868 -0.061 0.000 1.013 362 T HN 0.523 nan 8.240 nan 0.000 0.465 363 E N 1.112 121.367 120.200 0.092 0.000 2.001 363 E HA 0.045 4.394 4.350 -0.002 0.000 0.193 363 E C 1.088 177.709 176.600 0.036 0.000 0.994 363 E CA 0.986 57.450 56.400 0.106 0.000 0.815 363 E CB 0.108 29.874 29.700 0.110 0.000 0.770 363 E HN 0.597 nan 8.360 nan 0.000 0.453 364 R N -1.560 118.949 120.500 0.015 0.000 3.067 364 R HA 0.099 4.437 4.340 -0.002 0.000 0.091 364 R C -0.103 176.193 176.300 -0.006 0.000 0.474 364 R CA 0.073 56.172 56.100 -0.003 0.000 0.268 364 R CB -0.663 29.634 30.300 -0.004 0.000 0.317 364 R HN 0.048 nan 8.270 nan 0.000 0.316 365 N N 0.526 119.223 118.700 -0.006 0.000 2.546 365 N HA 0.421 5.160 4.740 -0.002 0.000 0.286 365 N C -0.350 175.154 175.510 -0.009 0.000 1.259 365 N CA 0.478 53.523 53.050 -0.009 0.000 0.939 365 N CB 1.406 39.887 38.487 -0.010 0.000 1.243 365 N HN 0.708 nan 8.380 nan 0.000 0.511 366 G N -1.306 107.490 108.800 -0.006 0.000 3.055 366 G HA2 0.327 4.286 3.960 -0.002 0.000 0.685 366 G HA3 0.327 4.286 3.960 -0.002 0.000 0.685 366 G C -0.286 174.612 174.900 -0.004 0.000 1.212 366 G CA -0.645 44.454 45.100 -0.001 0.000 0.822 366 G HN 0.479 nan 8.290 nan 0.000 0.610 367 G N -0.018 108.785 108.800 0.006 0.000 3.265 367 G HA2 1.192 5.151 3.960 -0.002 0.000 0.171 367 G HA3 1.192 5.151 3.960 -0.002 0.000 0.171 367 G C 0.191 175.108 174.900 0.028 0.000 1.110 367 G CA 1.414 46.529 45.100 0.024 0.000 0.855 367 G HN 2.703 nan 8.290 nan 0.000 0.658 368 A N -2.710 120.141 122.820 0.052 0.000 4.606 368 A HA 0.666 4.985 4.320 -0.002 0.000 0.186 368 A C 0.081 177.754 177.584 0.148 0.000 1.077 368 A CA 1.295 53.395 52.037 0.104 0.000 0.905 368 A CB -1.034 18.015 19.000 0.081 0.000 1.747 368 A HN 2.841 nan 8.150 nan 0.000 0.872 369 A N -2.030 120.893 122.820 0.173 0.000 2.389 369 A HA 0.396 4.715 4.320 -0.002 0.000 0.668 369 A C -0.232 177.482 177.584 0.216 0.000 0.196 369 A CA 1.354 53.443 52.037 0.087 0.000 0.132 369 A CB -1.858 17.163 19.000 0.036 0.000 3.869 369 A HN 2.687 nan 8.150 nan 0.000 0.534 370 W N 0.621 121.883 121.300 -0.062 0.000 2.937 370 W HA 0.708 5.366 4.660 -0.002 0.000 0.360 370 W C -0.793 175.657 176.519 -0.115 0.000 1.215 370 W CA -1.134 56.157 57.345 -0.090 0.000 1.183 370 W CB 0.534 29.954 29.460 -0.067 0.000 1.458 370 W HN 0.861 nan 8.180 nan 0.000 0.574 371 R N 2.083 122.620 120.500 0.061 0.000 2.255 371 R HA 0.269 4.607 4.340 -0.002 0.000 0.326 371 R C 0.497 176.877 176.300 0.133 0.000 0.986 371 R CA -0.827 55.166 56.100 -0.179 0.000 0.847 371 R CB 2.111 32.018 30.300 -0.656 0.000 1.111 371 R HN 0.288 nan 8.270 nan 0.000 0.452 372 Q N 0.710 120.503 119.800 -0.012 0.000 2.535 372 Q HA -0.025 4.313 4.340 -0.002 0.000 0.228 372 Q C 1.432 177.582 176.000 0.249 0.000 1.062 372 Q CA 0.573 56.502 55.803 0.210 0.000 0.967 372 Q CB 0.834 29.659 28.738 0.145 0.000 1.273 372 Q HN 0.761 nan 8.270 nan 0.000 0.554 373 T N -1.926 112.816 114.554 0.314 0.000 2.720 373 T HA -0.195 4.154 4.350 -0.002 0.000 0.268 373 T C 1.775 176.609 174.700 0.224 0.000 1.037 373 T CA 1.888 64.178 62.100 0.317 0.000 1.144 373 T CB -0.531 68.538 68.868 0.334 0.000 0.864 373 T HN 0.699 nan 8.240 nan 0.000 0.444 374 I N -1.898 118.720 120.570 0.081 0.000 3.083 374 I HA 0.139 4.308 4.170 -0.002 0.000 0.273 374 I C 2.124 178.209 176.117 -0.053 0.000 1.297 374 I CA 0.553 61.810 61.300 -0.073 0.000 1.452 374 I CB -0.887 36.898 38.000 -0.357 0.000 1.078 374 I HN 0.077 nan 8.210 nan 0.000 0.484 375 F N 1.862 121.697 119.950 -0.191 0.000 2.095 375 F HA -0.228 4.298 4.527 -0.001 0.000 0.298 375 F C 2.004 177.651 175.800 -0.255 0.000 1.104 375 F CA 1.767 59.582 58.000 -0.309 0.000 1.232 375 F CB -0.409 38.288 39.000 -0.505 0.000 0.987 375 F HN 0.015 nan 8.300 nan 0.000 0.475 376 Y N -0.099 120.359 120.300 0.263 0.000 2.243 376 Y HA 0.015 4.564 4.550 -0.003 0.000 0.293 376 Y C -0.504 175.305 175.900 -0.153 0.000 1.124 376 Y CA 0.808 58.958 58.100 0.083 0.000 1.159 376 Y CB -2.300 36.225 38.460 0.108 0.000 1.008 376 Y HN 0.094 nan 8.280 nan 0.000 0.527 377 P HA -0.203 nan 4.420 nan 0.000 0.216 377 P C 1.528 178.745 177.300 -0.138 0.000 1.150 377 P CA 1.503 64.269 63.100 -0.558 0.000 0.837 377 P CB -0.226 30.974 31.700 -0.833 0.000 0.786 378 F N -0.584 119.264 119.950 -0.170 0.000 2.146 378 F HA -0.120 4.405 4.527 -0.002 0.000 0.298 378 F C 2.348 178.081 175.800 -0.112 0.000 1.096 378 F CA 1.364 59.307 58.000 -0.096 0.000 1.275 378 F CB -0.528 38.365 39.000 -0.178 0.000 1.008 378 F HN -0.222 nan 8.300 nan 0.000 0.480 379 M N -0.549 119.084 119.600 0.055 0.000 2.067 379 M HA -0.275 4.204 4.480 -0.002 0.000 0.260 379 M C 2.218 178.577 176.300 0.099 0.000 1.069 379 M CA 2.249 57.553 55.300 0.008 0.000 1.117 379 M CB -0.696 31.935 32.600 0.051 0.000 1.334 379 M HN 0.275 nan 8.290 nan 0.000 0.407 380 H N -0.379 118.916 119.070 0.375 0.000 2.352 380 H HA -0.096 4.459 4.556 -0.002 0.000 0.299 380 H C 2.150 177.846 175.328 0.613 0.000 1.097 380 H CA 1.245 57.686 56.048 0.654 0.000 1.311 380 H CB -0.133 30.208 29.762 0.966 0.000 1.377 380 H HN 0.579 nan 8.280 nan 0.000 0.504 381 A N 0.063 123.138 122.820 0.424 0.000 1.902 381 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 381 A C 2.447 179.697 177.584 -0.557 0.000 1.181 381 A CA 1.882 53.877 52.037 -0.070 0.000 0.623 381 A CB -0.780 18.112 19.000 -0.179 0.000 0.818 381 A HN 0.381 nan 8.150 nan 0.000 0.443 382 S N -1.248 113.984 115.700 -0.780 0.000 2.428 382 S HA -0.086 4.383 4.470 -0.002 0.000 0.230 382 S C 2.017 176.244 174.600 -0.621 0.000 1.014 382 S CA 1.618 59.118 58.200 -1.166 0.000 0.957 382 S CB -0.221 62.577 63.200 -0.671 0.000 0.784 382 S HN 0.601 nan 8.310 nan 0.000 0.499 383 K N -0.920 119.256 120.400 -0.373 0.000 2.099 383 K HA 0.049 4.367 4.320 -0.002 0.000 0.203 383 K C 0.982 177.344 176.600 -0.397 0.000 1.047 383 K CA 0.974 56.998 56.287 -0.438 0.000 0.963 383 K CB -0.081 32.023 32.500 -0.659 0.000 0.759 383 K HN 0.457 nan 8.250 nan 0.000 0.451 384 Y N -0.912 119.463 120.300 0.125 0.000 2.458 384 Y HA 0.270 4.818 4.550 -0.002 0.000 0.256 384 Y C 1.306 177.359 175.900 0.254 0.000 1.159 384 Y CA -0.026 58.166 58.100 0.153 0.000 1.261 384 Y CB 0.852 39.359 38.460 0.079 0.000 1.119 384 Y HN 0.049 nan 8.280 nan 0.000 0.524 385 G N 1.269 110.264 108.800 0.325 0.000 4.084 385 G HA2 0.200 4.159 3.960 -0.002 0.000 0.293 385 G HA3 0.200 4.159 3.960 -0.002 0.000 0.293 385 G C 0.046 175.065 174.900 0.198 0.000 1.303 385 G CA -0.461 44.817 45.100 0.297 0.000 1.289 385 G HN -0.086 nan 8.290 nan 0.000 0.609 386 R N 0.618 121.198 120.500 0.132 0.000 2.310 386 R HA 0.709 5.048 4.340 -0.002 0.000 0.324 386 R C 0.375 176.717 176.300 0.070 0.000 0.955 386 R CA 0.200 56.360 56.100 0.099 0.000 0.830 386 R CB 1.573 31.896 30.300 0.039 0.000 1.154 386 R HN 0.428 nan 8.270 nan 0.000 0.458 387 G N 2.554 111.391 108.800 0.062 0.000 2.350 387 G HA2 0.035 3.994 3.960 -0.002 0.000 0.085 387 G HA3 0.035 3.994 3.960 -0.002 0.000 0.085 387 G C -1.289 173.636 174.900 0.040 0.000 1.159 387 G CA -0.817 44.294 45.100 0.017 0.000 1.146 387 G HN 0.362 nan 8.290 nan 0.000 0.449 388 I N 1.182 121.789 120.570 0.062 0.000 2.436 388 I HA 0.493 4.661 4.170 -0.002 0.000 0.289 388 I C -0.044 176.144 176.117 0.118 0.000 1.010 388 I CA -1.037 60.320 61.300 0.095 0.000 1.098 388 I CB 2.191 40.269 38.000 0.130 0.000 1.266 388 I HN 0.252 nan 8.210 nan 0.000 0.434 389 V N 6.811 126.774 119.914 0.082 0.000 2.455 389 V HA 0.173 4.291 4.120 -0.002 0.000 0.273 389 V C 0.085 176.207 176.094 0.047 0.000 1.045 389 V CA -0.406 61.930 62.300 0.059 0.000 0.976 389 V CB 0.789 32.624 31.823 0.021 0.000 0.993 389 V HN 0.315 nan 8.190 nan 0.000 0.475 390 L N 4.593 125.834 121.223 0.030 0.000 2.325 390 L HA 0.414 4.752 4.340 -0.002 0.000 0.279 390 L C 0.431 177.240 176.870 -0.101 0.000 1.054 390 L CA -0.545 54.287 54.840 -0.012 0.000 0.804 390 L CB 0.778 42.824 42.059 -0.021 0.000 1.200 390 L HN 0.577 nan 8.230 nan 0.000 0.436 391 Q N 4.306 123.987 119.800 -0.198 0.000 2.269 391 Q HA 0.049 4.388 4.340 -0.002 0.000 0.300 391 Q C -1.992 173.788 176.000 -0.366 0.000 1.070 391 Q CA -0.888 54.692 55.803 -0.372 0.000 0.957 391 Q CB 0.472 28.717 28.738 -0.822 0.000 1.131 391 Q HN 0.285 nan 8.270 nan 0.000 0.377 392 P HA 0.087 nan 4.420 nan 0.000 0.266 392 P C -0.555 176.637 177.300 -0.181 0.000 1.586 392 P CA -0.227 62.767 63.100 -0.177 0.000 1.088 392 P CB 0.139 31.772 31.700 -0.113 0.000 1.584 393 V N 5.877 125.667 119.914 -0.207 0.000 2.287 393 V HA 0.146 4.265 4.120 -0.002 0.000 0.246 393 V C 0.893 176.940 176.094 -0.079 0.000 1.165 393 V CA -0.132 62.083 62.300 -0.142 0.000 1.088 393 V CB -0.617 31.129 31.823 -0.128 0.000 1.242 393 V HN 0.477 nan 8.190 nan 0.000 0.497 394 I N 3.774 124.307 120.570 -0.061 0.000 2.433 394 I HA 0.540 4.708 4.170 -0.002 0.000 0.292 394 I C -0.320 175.784 176.117 -0.020 0.000 1.001 394 I CA -0.561 60.715 61.300 -0.039 0.000 1.119 394 I CB 1.788 39.766 38.000 -0.038 0.000 1.289 394 I HN 0.489 nan 8.210 nan 0.000 0.438 395 N N 5.130 123.823 118.700 -0.012 0.000 2.626 395 N HA 0.312 5.050 4.740 -0.002 0.000 0.242 395 N C -1.406 174.106 175.510 0.004 0.000 1.005 395 N CA -0.160 52.889 53.050 -0.002 0.000 0.905 395 N CB 1.156 39.643 38.487 0.000 0.000 1.128 395 N HN 0.543 nan 8.380 nan 0.000 0.512 396 S N 2.998 118.704 115.700 0.010 0.000 2.532 396 S HA 0.716 5.185 4.470 -0.002 0.000 0.301 396 S C -2.627 171.991 174.600 0.031 0.000 1.083 396 S CA -1.396 56.816 58.200 0.020 0.000 1.025 396 S CB 0.711 63.924 63.200 0.022 0.000 1.056 396 S HN 0.312 nan 8.310 nan 0.000 0.494 397 P HA 0.276 nan 4.420 nan 0.000 0.269 397 P C -1.122 176.225 177.300 0.078 0.000 1.215 397 P CA -0.146 62.986 63.100 0.054 0.000 0.780 397 P CB 0.284 32.018 31.700 0.056 0.000 0.898 398 L N 2.924 124.193 121.223 0.077 0.000 2.334 398 L HA 0.538 4.877 4.340 -0.002 0.000 0.273 398 L C 0.500 177.450 176.870 0.134 0.000 1.013 398 L CA -0.812 54.075 54.840 0.077 0.000 0.816 398 L CB 1.329 43.404 42.059 0.026 0.000 1.278 398 L HN 0.585 nan 8.230 nan 0.000 0.431 399 H N -0.594 118.498 119.070 0.037 0.000 2.768 399 H HA 0.489 5.044 4.556 -0.002 0.000 0.371 399 H C -1.773 173.586 175.328 0.051 0.000 1.151 399 H CA -0.948 55.129 56.048 0.048 0.000 1.165 399 H CB 2.135 31.935 29.762 0.064 0.000 1.722 399 H HN 0.448 nan 8.280 nan 0.000 0.543 400 D N 1.754 122.172 120.400 0.030 0.000 2.294 400 D HA 0.285 4.923 4.640 -0.002 0.000 0.250 400 D C 0.716 177.073 176.300 0.095 0.000 1.058 400 D CA 0.061 54.057 54.000 -0.007 0.000 0.950 400 D CB 2.268 43.087 40.800 0.032 0.000 1.158 400 D HN 0.767 nan 8.370 nan 0.000 0.453 401 T N -3.430 111.172 114.554 0.080 0.000 2.718 401 T HA 0.308 4.657 4.350 -0.002 0.000 0.267 401 T C 1.355 176.119 174.700 0.107 0.000 0.957 401 T CA -0.215 61.972 62.100 0.145 0.000 1.025 401 T CB 0.759 69.732 68.868 0.175 0.000 1.355 401 T HN 0.216 nan 8.240 nan 0.000 0.572 402 S N 0.366 116.132 115.700 0.109 0.000 2.382 402 S HA -0.043 4.426 4.470 -0.002 0.000 0.228 402 S C 1.405 176.026 174.600 0.035 0.000 1.027 402 S CA 0.762 59.003 58.200 0.068 0.000 0.991 402 S CB -0.596 62.643 63.200 0.065 0.000 0.823 402 S HN 0.749 nan 8.310 nan 0.000 0.469 403 K N -0.298 120.126 120.400 0.039 0.000 2.438 403 K HA 0.307 4.625 4.320 -0.002 0.000 0.206 403 K C -0.692 175.730 176.600 -0.296 0.000 1.081 403 K CA -0.094 56.131 56.287 -0.103 0.000 1.053 403 K CB 0.624 33.046 32.500 -0.130 0.000 0.908 403 K HN 0.446 nan 8.250 nan 0.000 0.556 404 H N 0.629 119.691 119.070 -0.014 0.000 2.622 404 H HA 0.323 4.878 4.556 -0.002 0.000 0.363 404 H C -0.862 174.436 175.328 -0.050 0.000 1.151 404 H CA -0.656 55.371 56.048 -0.035 0.000 1.184 404 H CB 1.648 31.376 29.762 -0.056 0.000 1.643 404 H HN -0.051 nan 8.280 nan 0.000 0.531 405 E N 1.641 121.875 120.200 0.058 0.000 2.238 405 E HA 0.200 4.549 4.350 -0.002 0.000 0.267 405 E C -0.936 175.655 176.600 -0.015 0.000 0.887 405 E CA -0.942 55.462 56.400 0.007 0.000 0.769 405 E CB 1.884 31.586 29.700 0.003 0.000 1.187 405 E HN 0.631 nan 8.360 nan 0.000 0.416 406 D N 0.889 121.263 120.400 -0.045 0.000 2.956 406 D HA -0.129 4.510 4.640 -0.002 0.000 0.240 406 D C -0.872 175.378 176.300 -0.084 0.000 1.141 406 D CA 0.527 54.497 54.000 -0.049 0.000 0.820 406 D CB -1.080 39.712 40.800 -0.013 0.000 0.988 406 D HN 0.058 nan 8.370 nan 0.000 0.417 407 V N 1.548 121.343 119.914 -0.199 0.000 2.370 407 V HA 0.305 4.424 4.120 -0.002 0.000 0.283 407 V C 1.171 177.182 176.094 -0.138 0.000 1.023 407 V CA -0.601 61.552 62.300 -0.245 0.000 0.857 407 V CB 1.833 33.362 31.823 -0.490 0.000 0.985 407 V HN 0.454 nan 8.190 nan 0.000 0.443 408 T N 0.363 114.903 114.554 -0.024 0.000 2.934 408 T HA 0.033 4.381 4.350 -0.002 0.000 0.306 408 T C 0.687 175.469 174.700 0.136 0.000 1.042 408 T CA -0.314 61.814 62.100 0.047 0.000 1.145 408 T CB 0.657 69.541 68.868 0.026 0.000 0.982 408 T HN 0.616 nan 8.240 nan 0.000 0.544 409 D N 1.114 121.610 120.400 0.161 0.000 2.144 409 D HA 0.048 4.687 4.640 -0.002 0.000 0.200 409 D C 0.672 177.016 176.300 0.074 0.000 0.978 409 D CA 0.940 55.024 54.000 0.141 0.000 0.833 409 D CB 0.044 40.900 40.800 0.094 0.000 0.961 409 D HN 0.523 nan 8.370 nan 0.000 0.470 410 I N 1.084 121.685 120.570 0.052 0.000 2.354 410 I HA 0.289 4.457 4.170 -0.002 0.000 0.292 410 I C -0.021 176.110 176.117 0.022 0.000 0.989 410 I CA -0.605 60.713 61.300 0.029 0.000 1.188 410 I CB 1.532 39.539 38.000 0.013 0.000 1.342 410 I HN -0.194 nan 8.210 nan 0.000 0.457 411 E N 4.002 124.215 120.200 0.022 0.000 2.187 411 E HA 0.608 4.957 4.350 -0.002 0.000 0.268 411 E C -1.170 175.436 176.600 0.010 0.000 0.896 411 E CA -0.223 56.186 56.400 0.015 0.000 0.766 411 E CB 1.517 31.229 29.700 0.020 0.000 1.142 411 E HN 0.557 nan 8.360 nan 0.000 0.408 412 S N 2.625 118.324 115.700 -0.003 0.000 2.550 412 S HA 0.728 5.197 4.470 -0.002 0.000 0.270 412 S C -1.728 172.867 174.600 -0.007 0.000 1.145 412 S CA -0.437 57.758 58.200 -0.009 0.000 0.852 412 S CB 0.988 64.167 63.200 -0.036 0.000 1.119 412 S HN 0.549 nan 8.310 nan 0.000 0.465 413 V N 0.591 120.520 119.914 0.024 0.000 2.971 413 V HA 1.017 5.136 4.120 -0.002 0.000 0.309 413 V C -0.313 175.822 176.094 0.068 0.000 1.130 413 V CA -0.923 61.393 62.300 0.026 0.000 0.964 413 V CB 1.184 33.023 31.823 0.026 0.000 1.029 413 V HN 1.217 nan 8.190 nan 0.000 0.427 414 A N 4.006 126.843 122.820 0.029 0.000 2.304 414 A HA 0.954 5.272 4.320 -0.002 0.000 0.323 414 A C -0.610 177.028 177.584 0.090 0.000 1.195 414 A CA -0.532 51.526 52.037 0.034 0.000 0.826 414 A CB 0.971 19.954 19.000 -0.029 0.000 1.184 414 A HN 1.966 nan 8.150 nan 0.000 0.496 415 I N 0.079 120.739 120.570 0.151 0.000 2.509 415 I HA 0.730 4.899 4.170 -0.002 0.000 0.293 415 I C -1.183 175.056 176.117 0.204 0.000 1.020 415 I CA -0.836 60.572 61.300 0.179 0.000 1.088 415 I CB 1.666 39.792 38.000 0.210 0.000 1.267 415 I HN 0.557 nan 8.210 nan 0.000 0.430 416 Y N 6.051 126.382 120.300 0.052 0.000 2.341 416 Y HA 0.548 5.096 4.550 -0.002 0.000 0.338 416 Y C -0.974 174.963 175.900 0.061 0.000 0.965 416 Y CA -1.083 57.042 58.100 0.042 0.000 1.108 416 Y CB 1.259 39.729 38.460 0.017 0.000 1.180 416 Y HN 0.779 nan 8.280 nan 0.000 0.458 417 N N 5.482 124.010 118.700 -0.287 0.000 2.699 417 N HA 0.060 4.799 4.740 -0.002 0.000 0.232 417 N C 0.779 175.968 175.510 -0.534 0.000 1.027 417 N CA 0.067 52.924 53.050 -0.322 0.000 0.920 417 N CB 0.816 39.250 38.487 -0.088 0.000 1.148 417 N HN 1.030 nan 8.380 nan 0.000 0.509 418 E N 2.437 122.194 120.200 -0.738 0.000 2.086 418 E HA -0.279 4.070 4.350 -0.002 0.000 0.200 418 E C 1.108 177.600 176.600 -0.181 0.000 1.012 418 E CA 1.791 57.890 56.400 -0.501 0.000 0.812 418 E CB 0.148 29.680 29.700 -0.280 0.000 0.743 418 E HN 0.602 nan 8.360 nan 0.000 0.453 419 E N 0.217 120.335 120.200 -0.136 0.000 2.023 419 E HA -0.164 4.185 4.350 -0.002 0.000 0.196 419 E C 1.638 178.209 176.600 -0.048 0.000 1.003 419 E CA 1.620 57.980 56.400 -0.066 0.000 0.809 419 E CB 0.043 29.712 29.700 -0.052 0.000 0.755 419 E HN 0.070 nan 8.360 nan 0.000 0.449 420 K N 0.279 120.646 120.400 -0.054 0.000 2.418 420 K HA -0.020 4.299 4.320 -0.002 0.000 0.195 420 K C -0.245 176.349 176.600 -0.009 0.000 1.035 420 K CA 0.639 56.912 56.287 -0.024 0.000 1.003 420 K CB 0.142 32.637 32.500 -0.009 0.000 0.793 420 K HN 0.277 nan 8.250 nan 0.000 0.494 421 E N 0.884 121.091 120.200 0.011 0.000 2.416 421 E HA -0.199 4.150 4.350 -0.002 0.000 0.249 421 E C -0.960 175.743 176.600 0.171 0.000 1.124 421 E CA 0.554 57.011 56.400 0.095 0.000 0.732 421 E CB -1.339 28.335 29.700 -0.044 0.000 1.286 421 E HN 0.397 nan 8.360 nan 0.000 0.394 422 E N -0.305 120.030 120.200 0.224 0.000 2.293 422 E HA 0.532 4.881 4.350 -0.002 0.000 0.270 422 E C -0.849 175.927 176.600 0.295 0.000 0.879 422 E CA -0.864 55.678 56.400 0.238 0.000 0.756 422 E CB 2.659 32.417 29.700 0.096 0.000 1.208 422 E HN -0.056 nan 8.360 nan 0.000 0.428 423 V N 2.224 122.270 119.914 0.220 0.000 2.409 423 V HA 0.350 4.469 4.120 -0.002 0.000 0.291 423 V C -0.403 175.667 176.094 -0.039 0.000 1.020 423 V CA -0.573 61.794 62.300 0.111 0.000 0.848 423 V CB 1.787 33.608 31.823 -0.004 0.000 0.990 423 V HN 0.698 nan 8.190 nan 0.000 0.430 424 T N 6.387 120.907 114.554 -0.057 0.000 2.771 424 T HA 0.626 4.975 4.350 -0.002 0.000 0.281 424 T C -0.204 174.325 174.700 -0.285 0.000 0.982 424 T CA -0.146 61.807 62.100 -0.244 0.000 0.978 424 T CB 1.010 69.721 68.868 -0.262 0.000 0.930 424 T HN 0.390 nan 8.240 nan 0.000 0.447 425 I N 3.816 124.135 120.570 -0.418 0.000 2.328 425 I HA 0.347 4.516 4.170 -0.002 0.000 0.287 425 I C -0.735 175.073 176.117 -0.515 0.000 1.012 425 I CA -0.672 60.426 61.300 -0.337 0.000 1.195 425 I CB 0.624 38.459 38.000 -0.275 0.000 1.350 425 I HN 0.530 nan 8.210 nan 0.000 0.464 426 F N 5.449 125.241 119.950 -0.263 0.000 2.411 426 F HA 0.618 5.143 4.527 -0.002 0.000 0.355 426 F C 0.600 176.194 175.800 -0.344 0.000 1.117 426 F CA -0.343 57.412 58.000 -0.408 0.000 1.139 426 F CB 1.258 40.090 39.000 -0.281 0.000 1.120 426 F HN 0.431 nan 8.300 nan 0.000 0.493 427 A N 3.473 126.119 122.820 -0.291 0.000 2.427 427 A HA 0.832 5.151 4.320 -0.002 0.000 0.298 427 A C -1.408 176.115 177.584 -0.102 0.000 1.036 427 A CA -0.634 51.308 52.037 -0.159 0.000 0.701 427 A CB 1.209 20.112 19.000 -0.161 0.000 1.250 427 A HN 0.506 nan 8.150 nan 0.000 0.412 428 V N 2.111 122.035 119.914 0.016 0.000 3.001 428 V HA 0.721 4.839 4.120 -0.002 0.000 0.314 428 V C -0.221 175.910 176.094 0.062 0.000 1.099 428 V CA -0.754 61.602 62.300 0.093 0.000 0.989 428 V CB 2.241 34.174 31.823 0.183 0.000 1.040 428 V HN 0.986 nan 8.190 nan 0.000 0.434 429 N N 2.402 121.143 118.700 0.069 0.000 2.999 429 N HA 0.205 4.943 4.740 -0.002 0.000 0.244 429 N C -0.647 174.883 175.510 0.034 0.000 1.106 429 N CA -0.676 52.398 53.050 0.040 0.000 1.018 429 N CB 1.324 39.832 38.487 0.034 0.000 1.600 429 N HN 0.881 nan 8.380 nan 0.000 0.621 430 R N 0.318 120.816 120.500 -0.004 0.000 2.557 430 R HA -0.258 4.081 4.340 -0.002 0.000 0.289 430 R C -0.563 175.684 176.300 -0.088 0.000 1.001 430 R CA 1.689 57.768 56.100 -0.036 0.000 0.869 430 R CB -2.651 27.664 30.300 0.025 0.000 2.320 430 R HN 0.679 nan 8.270 nan 0.000 0.517 431 N N 3.900 122.443 118.700 -0.262 0.000 2.386 431 N HA 0.678 5.416 4.740 -0.002 0.000 0.291 431 N C 1.061 176.474 175.510 -0.161 0.000 1.309 431 N CA -0.187 52.691 53.050 -0.286 0.000 0.948 431 N CB -0.054 nan 38.487 nan 0.000 1.083 431 N HN 1.193 nan 8.380 nan 0.000 0.527 432 I N -3.429 117.021 120.570 -0.199 0.000 6.211 432 I HA -0.215 3.954 4.170 -0.002 0.000 0.126 432 I C -0.903 175.056 176.117 -0.263 0.000 1.376 432 I CA 0.884 61.911 61.300 -0.456 0.000 2.526 432 I CB -1.392 36.035 38.000 -0.955 0.000 2.573 432 I HN 0.858 nan 8.210 nan 0.000 0.296 433 H N 3.895 122.943 119.070 -0.037 0.000 2.885 433 H HA 0.497 5.052 4.556 -0.002 0.000 0.237 433 H C -0.487 174.844 175.328 0.005 0.000 1.229 433 H CA 0.136 56.180 56.048 -0.007 0.000 0.947 433 H CB 0.792 30.551 29.762 -0.006 0.000 2.223 433 H HN 0.694 nan 8.280 nan 0.000 0.628 434 E N 1.484 121.728 120.200 0.074 0.000 3.231 434 E HA -0.024 4.325 4.350 -0.002 0.000 0.243 434 E C -1.835 174.778 176.600 0.022 0.000 1.208 434 E CA -0.350 56.082 56.400 0.054 0.000 0.544 434 E CB -0.239 29.507 29.700 0.077 0.000 0.905 434 E HN 0.241 nan 8.360 nan 0.000 0.535 435 D N 3.791 124.205 120.400 0.023 0.000 2.255 435 D HA 0.403 5.042 4.640 -0.002 0.000 0.249 435 D C 0.489 176.800 176.300 0.019 0.000 1.078 435 D CA -0.144 53.867 54.000 0.018 0.000 0.896 435 D CB 1.126 41.935 40.800 0.015 0.000 1.194 435 D HN 0.383 nan 8.370 nan 0.000 0.429 436 I N -1.344 119.237 120.570 0.019 0.000 2.828 436 I HA 0.502 4.671 4.170 -0.002 0.000 0.302 436 I C -0.928 175.200 176.117 0.018 0.000 1.101 436 I CA -1.146 60.165 61.300 0.018 0.000 1.031 436 I CB 1.473 39.485 38.000 0.020 0.000 1.231 436 I HN 0.107 nan 8.210 nan 0.000 0.427 437 V N 6.245 126.168 119.914 0.015 0.000 2.383 437 V HA 0.423 4.542 4.120 -0.002 0.000 0.275 437 V C -0.653 175.447 176.094 0.011 0.000 1.036 437 V CA -0.555 61.754 62.300 0.015 0.000 0.889 437 V CB 1.250 33.080 31.823 0.012 0.000 0.985 437 V HN 0.667 nan 8.190 nan 0.000 0.459 438 L N 8.429 129.657 121.223 0.009 0.000 2.255 438 L HA 0.539 4.877 4.340 -0.002 0.000 0.289 438 L C -0.409 176.461 176.870 -0.001 0.000 1.046 438 L CA 0.263 55.102 54.840 -0.001 0.000 0.816 438 L CB 1.347 43.398 42.059 -0.015 0.000 1.197 438 L HN 0.494 nan 8.230 nan 0.000 0.427 439 V N 4.486 124.399 119.914 -0.001 0.000 2.368 439 V HA 0.393 4.512 4.120 -0.002 0.000 0.266 439 V C 0.237 176.328 176.094 -0.004 0.000 1.045 439 V CA -0.275 62.026 62.300 0.001 0.000 0.899 439 V CB 0.700 32.523 31.823 -0.000 0.000 1.006 439 V HN 0.870 nan 8.190 nan 0.000 0.470 440 S N 3.320 119.021 115.700 0.003 0.000 2.461 440 S HA 0.234 4.702 4.470 -0.002 0.000 0.322 440 S C -0.234 174.373 174.600 0.013 0.000 1.063 440 S CA -0.577 57.620 58.200 -0.004 0.000 1.120 440 S CB 0.772 63.961 63.200 -0.019 0.000 0.968 440 S HN 0.837 nan 8.310 nan 0.000 0.467 441 D N 3.198 123.596 120.400 -0.004 0.000 2.383 441 D HA 0.088 4.726 4.640 -0.002 0.000 0.245 441 D C -0.354 175.940 176.300 -0.010 0.000 1.263 441 D CA -0.045 53.951 54.000 -0.006 0.000 0.936 441 D CB 0.480 41.271 40.800 -0.015 0.000 1.053 441 D HN 0.242 nan 8.370 nan 0.000 0.507 442 V N 5.617 125.540 119.914 0.015 0.000 2.408 442 V HA 0.221 4.340 4.120 -0.002 0.000 0.267 442 V C 1.258 177.331 176.094 -0.035 0.000 1.047 442 V CA -0.187 62.104 62.300 -0.015 0.000 0.937 442 V CB 1.031 32.859 31.823 0.009 0.000 0.999 442 V HN 0.493 nan 8.190 nan 0.000 0.472 443 R N 4.664 125.124 120.500 -0.066 0.000 2.052 443 R HA 0.199 4.538 4.340 -0.002 0.000 0.224 443 R C 2.020 178.276 176.300 -0.072 0.000 1.149 443 R CA 1.958 58.024 56.100 -0.057 0.000 0.962 443 R CB -0.807 29.467 30.300 -0.044 0.000 0.856 443 R HN 0.791 nan 8.270 nan 0.000 0.433 444 G N -0.489 108.241 108.800 -0.117 0.000 2.408 444 G HA2 -0.068 3.890 3.960 -0.002 0.000 0.213 444 G HA3 -0.068 3.890 3.960 -0.002 0.000 0.213 444 G C 0.122 174.938 174.900 -0.140 0.000 1.177 444 G CA -0.075 44.952 45.100 -0.121 0.000 0.802 444 G HN 0.140 nan 8.290 nan 0.000 0.533 445 M N 2.661 122.091 119.600 -0.284 0.000 2.997 445 M HA 0.042 4.520 4.480 -0.002 0.000 0.401 445 M C 0.610 176.873 176.300 -0.061 0.000 1.798 445 M CA 0.098 55.115 55.300 -0.472 0.000 1.286 445 M CB -0.717 31.331 32.600 -0.921 0.000 2.036 445 M HN 0.345 nan 8.290 nan 0.000 0.480 446 K N 0.525 121.001 120.400 0.127 0.000 2.138 446 K HA 0.473 4.792 4.320 -0.002 0.000 0.263 446 K C 0.093 176.886 176.600 0.321 0.000 0.965 446 K CA -0.616 55.786 56.287 0.193 0.000 0.868 446 K CB 1.251 33.814 32.500 0.106 0.000 1.083 446 K HN 0.441 nan 8.250 nan 0.000 0.443 447 D N -0.533 120.005 120.400 0.231 0.000 2.946 447 D HA -0.199 4.439 4.640 -0.002 0.000 0.202 447 D C -1.026 175.391 176.300 0.194 0.000 1.068 447 D CA 1.163 55.265 54.000 0.170 0.000 1.011 447 D CB -1.055 39.803 40.800 0.097 0.000 1.105 447 D HN 0.592 nan 8.370 nan 0.000 0.425 448 Y N 0.142 120.519 120.300 0.128 0.000 2.357 448 Y HA 0.472 5.021 4.550 -0.002 0.000 0.340 448 Y C 1.212 177.227 175.900 0.191 0.000 1.260 448 Y CA 0.373 58.540 58.100 0.111 0.000 1.425 448 Y CB 0.626 39.128 38.460 0.070 0.000 1.326 448 Y HN -0.017 nan 8.280 nan 0.000 0.580 449 R N 0.405 120.987 120.500 0.137 0.000 2.739 449 R HA 0.504 4.843 4.340 -0.002 0.000 0.271 449 R C -2.057 174.154 176.300 -0.148 0.000 1.010 449 R CA -1.178 54.973 56.100 0.085 0.000 0.897 449 R CB 0.345 30.702 30.300 0.094 0.000 1.236 449 R HN 0.524 nan 8.270 nan 0.000 0.466 450 L N 2.074 123.219 121.223 -0.131 0.000 2.433 450 L HA 0.216 4.555 4.340 -0.002 0.000 0.275 450 L C 0.083 176.893 176.870 -0.101 0.000 1.128 450 L CA 0.223 54.958 54.840 -0.176 0.000 0.875 450 L CB 0.112 42.132 42.059 -0.065 0.000 1.171 450 L HN 0.776 nan 8.230 nan 0.000 0.463 451 L N 3.980 125.125 121.223 -0.129 0.000 2.013 451 L HA 0.156 4.494 4.340 -0.002 0.000 0.204 451 L C 0.605 177.425 176.870 -0.083 0.000 1.081 451 L CA 0.939 55.722 54.840 -0.095 0.000 0.751 451 L CB -0.070 41.927 42.059 -0.103 0.000 0.901 451 L HN 0.818 nan 8.230 nan 0.000 0.440 452 E N -2.225 117.904 120.200 -0.119 0.000 2.416 452 E HA 0.176 4.525 4.350 -0.002 0.000 0.280 452 E C -1.258 175.274 176.600 -0.114 0.000 1.055 452 E CA -0.818 55.528 56.400 -0.090 0.000 0.825 452 E CB 1.394 31.045 29.700 -0.082 0.000 1.312 452 E HN -0.031 nan 8.360 nan 0.000 0.452 453 H N 1.803 120.771 119.070 -0.171 0.000 2.866 453 H HA 0.431 4.986 4.556 -0.002 0.000 0.287 453 H C -1.182 174.034 175.328 -0.185 0.000 1.106 453 H CA -0.732 55.200 56.048 -0.194 0.000 1.396 453 H CB 0.070 29.747 29.762 -0.141 0.000 1.469 453 H HN 0.511 nan 8.280 nan 0.000 0.500 454 I N 4.744 125.291 120.570 -0.039 0.000 2.428 454 I HA 0.176 4.345 4.170 -0.002 0.000 0.289 454 I C 0.199 176.331 176.117 0.026 0.000 1.019 454 I CA -0.450 60.809 61.300 -0.067 0.000 1.351 454 I CB 1.476 39.308 38.000 -0.280 0.000 1.412 454 I HN 0.181 nan 8.210 nan 0.000 0.513 455 V N 7.474 127.439 119.914 0.084 0.000 3.001 455 V HA 0.557 4.676 4.120 -0.002 0.000 0.314 455 V C -1.230 175.009 176.094 0.242 0.000 1.099 455 V CA -0.697 61.688 62.300 0.142 0.000 0.989 455 V CB 2.575 34.419 31.823 0.036 0.000 1.040 455 V HN 0.451 nan 8.190 nan 0.000 0.434 456 L N 4.362 125.807 121.223 0.370 0.000 2.471 456 L HA 0.621 4.960 4.340 -0.002 0.000 0.263 456 L C -0.552 176.576 176.870 0.430 0.000 0.985 456 L CA 0.232 55.327 54.840 0.426 0.000 0.868 456 L CB 1.447 43.900 42.059 0.656 0.000 1.203 456 L HN 0.759 nan 8.230 nan 0.000 0.429 457 E N 1.903 122.159 120.200 0.093 0.000 2.369 457 E HA 0.674 5.022 4.350 -0.002 0.000 0.270 457 E C -1.581 174.710 176.600 -0.515 0.000 0.909 457 E CA -1.039 55.301 56.400 -0.099 0.000 0.775 457 E CB 2.823 32.493 29.700 -0.050 0.000 1.270 457 E HN 0.491 nan 8.360 nan 0.000 0.445 458 H N -0.066 118.508 119.070 -0.827 0.000 3.094 458 H HA 0.038 4.593 4.556 -0.002 0.000 0.346 458 H C -0.017 175.127 175.328 -0.306 0.000 1.238 458 H CA -0.373 55.303 56.048 -0.621 0.000 1.209 458 H CB 1.806 31.077 29.762 -0.818 0.000 1.911 458 H HN 0.537 nan 8.280 nan 0.000 0.540 459 Q N 1.754 121.393 119.800 -0.269 0.000 2.181 459 Q HA -0.174 4.165 4.340 -0.002 0.000 0.205 459 Q C 0.982 177.058 176.000 0.127 0.000 0.980 459 Q CA 2.480 58.249 55.803 -0.057 0.000 0.862 459 Q CB 0.155 28.823 28.738 -0.117 0.000 0.905 459 Q HN 0.673 nan 8.270 nan 0.000 0.429 460 D N -1.266 119.325 120.400 0.319 0.000 2.202 460 D HA -0.007 4.632 4.640 -0.002 0.000 0.214 460 D C 1.346 177.788 176.300 0.237 0.000 0.967 460 D CA 1.420 55.566 54.000 0.244 0.000 0.871 460 D CB 0.350 41.276 40.800 0.210 0.000 1.020 460 D HN 0.368 nan 8.370 nan 0.000 0.474 461 L N -1.283 120.148 121.223 0.346 0.000 2.462 461 L HA -0.272 4.067 4.340 -0.002 0.000 0.444 461 L C 1.389 178.449 176.870 0.316 0.000 0.704 461 L CA 1.477 56.587 54.840 0.448 0.000 3.285 461 L CB -1.139 41.099 42.059 0.298 0.000 0.573 461 L HN 0.060 nan 8.230 nan 0.000 0.787 462 K N 0.428 120.950 120.400 0.204 0.000 2.444 462 K HA 0.283 4.602 4.320 -0.002 0.000 0.193 462 K C 0.724 177.386 176.600 0.103 0.000 1.024 462 K CA 0.034 56.414 56.287 0.156 0.000 1.077 462 K CB 0.349 32.921 32.500 0.119 0.000 0.833 462 K HN 0.214 nan 8.250 nan 0.000 0.517 463 I N 1.984 122.590 120.570 0.060 0.000 2.836 463 I HA -0.030 4.139 4.170 -0.002 0.000 0.285 463 I C 0.391 176.504 176.117 -0.007 0.000 1.174 463 I CA 0.400 61.665 61.300 -0.059 0.000 1.405 463 I CB 0.378 38.167 38.000 -0.352 0.000 1.385 463 I HN 0.104 nan 8.210 nan 0.000 0.594 464 R N 4.335 124.821 120.500 -0.024 0.000 2.888 464 R HA 0.442 4.781 4.340 -0.002 0.000 0.264 464 R C -0.730 175.583 176.300 0.023 0.000 1.045 464 R CA -0.882 55.237 56.100 0.032 0.000 0.962 464 R CB 1.549 31.847 30.300 -0.005 0.000 1.210 464 R HN 0.592 nan 8.270 nan 0.000 0.479 465 N N -0.513 118.248 118.700 0.102 0.000 2.478 465 N HA 0.483 5.221 4.740 -0.002 0.000 0.275 465 N C -0.878 174.432 175.510 -0.333 0.000 1.221 465 N CA -0.497 52.580 53.050 0.044 0.000 0.979 465 N CB 1.610 40.282 38.487 0.308 0.000 1.202 465 N HN 0.582 nan 8.380 nan 0.000 0.564 466 S N -1.842 113.414 115.700 -0.740 0.000 2.672 466 S HA 0.121 4.590 4.470 -0.002 0.000 0.271 466 S C 0.329 173.955 174.600 -1.622 0.000 1.171 466 S CA -0.827 56.480 58.200 -1.489 0.000 0.817 466 S CB 0.979 63.745 63.200 -0.723 0.000 1.150 466 S HN 0.254 nan 8.310 nan 0.000 0.478 467 V N 1.267 120.173 119.914 -1.679 0.000 2.828 467 V HA -0.074 4.044 4.120 -0.002 0.000 0.260 467 V C 0.533 176.393 176.094 -0.389 0.000 1.101 467 V CA 1.953 63.731 62.300 -0.870 0.000 1.123 467 V CB -1.121 30.461 31.823 -0.401 0.000 0.704 467 V HN 0.750 nan 8.190 nan 0.000 0.493 468 N N 1.131 119.604 118.700 -0.377 0.000 2.320 468 N HA 0.332 5.071 4.740 -0.002 0.000 0.237 468 N C 0.532 175.939 175.510 -0.171 0.000 1.129 468 N CA 0.868 53.791 53.050 -0.213 0.000 0.854 468 N CB 0.589 38.969 38.487 -0.178 0.000 1.083 468 N HN 0.602 nan 8.380 nan 0.000 0.504 469 G N 1.221 109.914 108.800 -0.178 0.000 2.785 469 G HA2 -0.121 3.837 3.960 -0.002 0.000 0.686 469 G HA3 -0.121 3.837 3.960 -0.002 0.000 0.686 469 G C -0.490 174.346 174.900 -0.106 0.000 1.155 469 G CA -0.725 44.315 45.100 -0.101 0.000 0.760 469 G HN 0.150 nan 8.290 nan 0.000 0.624 470 E N 0.035 120.236 120.200 0.002 0.000 2.264 470 E HA -0.109 4.240 4.350 -0.002 0.000 0.279 470 E C 0.890 177.610 176.600 0.201 0.000 1.103 470 E CA 0.897 57.365 56.400 0.113 0.000 0.812 470 E CB -1.177 28.545 29.700 0.037 0.000 1.261 470 E HN 0.743 nan 8.360 nan 0.000 0.419 471 E N -0.842 119.493 120.200 0.224 0.000 2.251 471 E HA 0.061 4.409 4.350 -0.002 0.000 0.194 471 E C 0.841 177.627 176.600 0.309 0.000 0.964 471 E CA 0.472 57.034 56.400 0.270 0.000 0.868 471 E CB 0.641 30.385 29.700 0.074 0.000 0.828 471 E HN 0.065 nan 8.360 nan 0.000 0.481 472 V N 3.355 123.431 119.914 0.270 0.000 2.348 472 V HA 0.186 4.305 4.120 -0.002 0.000 0.270 472 V C -0.726 175.587 176.094 0.366 0.000 1.037 472 V CA -0.417 62.028 62.300 0.243 0.000 0.872 472 V CB -0.356 31.654 31.823 0.312 0.000 1.002 472 V HN 0.110 nan 8.190 nan 0.000 0.464 473 Y N 4.402 124.723 120.300 0.035 0.000 2.597 473 Y HA 0.788 5.337 4.550 -0.001 0.000 0.340 473 Y C -3.043 172.699 175.900 -0.263 0.000 1.097 473 Y CA -3.584 54.339 58.100 -0.295 0.000 1.037 473 Y CB 1.454 39.824 38.460 -0.149 0.000 1.305 473 Y HN 0.362 nan 8.280 nan 0.000 0.463 474 P HA 0.231 nan 4.420 nan 0.000 0.276 474 P C -1.258 176.055 177.300 0.023 0.000 1.253 474 P CA -0.158 62.933 63.100 -0.014 0.000 0.766 474 P CB 1.119 32.932 31.700 0.188 0.000 0.845 475 K N 2.821 123.194 120.400 -0.045 0.000 2.156 475 K HA 0.263 4.582 4.320 -0.002 0.000 0.271 475 K C 0.213 176.815 176.600 0.003 0.000 0.995 475 K CA -0.598 55.670 56.287 -0.031 0.000 0.890 475 K CB 0.751 33.176 32.500 -0.125 0.000 1.073 475 K HN 0.223 nan 8.250 nan 0.000 0.454 476 N N 1.336 120.046 118.700 0.018 0.000 3.034 476 N HA 0.073 4.811 4.740 -0.002 0.000 0.265 476 N C -0.670 174.824 175.510 -0.027 0.000 1.166 476 N CA 0.108 53.162 53.050 0.005 0.000 1.081 476 N CB 0.379 38.880 38.487 0.023 0.000 1.378 476 N HN 0.422 nan 8.380 nan 0.000 0.520 477 S N 0.849 116.508 115.700 -0.067 0.000 2.549 477 S HA 0.283 4.752 4.470 -0.002 0.000 0.260 477 S C 0.158 174.681 174.600 -0.129 0.000 1.217 477 S CA -0.211 57.915 58.200 -0.124 0.000 1.001 477 S CB 0.587 63.671 63.200 -0.193 0.000 1.059 477 S HN 0.727 nan 8.310 nan 0.000 0.537 478 D N -1.478 118.811 120.400 -0.184 0.000 4.945 478 D HA 0.319 4.958 4.640 -0.002 0.000 0.344 478 D C -1.249 174.930 176.300 -0.201 0.000 1.791 478 D CA -0.323 53.488 54.000 -0.315 0.000 0.995 478 D CB -0.014 40.270 40.800 -0.861 0.000 1.534 478 D HN 0.193 nan 8.370 nan 0.000 0.690 479 K N 0.113 120.375 120.400 -0.230 0.000 2.646 479 K HA 0.699 5.018 4.320 -0.002 0.000 0.270 479 K C -0.943 175.666 176.600 0.016 0.000 1.026 479 K CA 0.396 56.633 56.287 -0.083 0.000 1.043 479 K CB 0.367 32.827 32.500 -0.066 0.000 1.383 479 K HN 0.676 nan 8.250 nan 0.000 0.513 480 S N -0.753 114.980 115.700 0.054 0.000 3.223 480 S HA -0.142 4.327 4.470 -0.002 0.000 0.856 480 S C -0.822 173.826 174.600 0.080 0.000 1.073 480 S CA 0.076 58.329 58.200 0.089 0.000 1.177 480 S CB -1.713 61.565 63.200 0.130 0.000 0.847 480 S HN 0.994 nan 8.310 nan 0.000 0.266 481 S N 1.181 116.936 115.700 0.091 0.000 3.488 481 S HA 0.117 4.585 4.470 -0.002 0.000 0.820 481 S C -0.912 173.803 174.600 0.191 0.000 0.493 481 S CA 0.121 58.382 58.200 0.101 0.000 1.476 481 S CB -1.270 61.969 63.200 0.064 0.000 0.932 481 S HN 2.137 nan 8.310 nan 0.000 1.058 482 F N 5.224 125.170 119.950 -0.006 0.000 3.361 482 F HA 0.336 4.862 4.527 -0.002 0.000 0.390 482 F C 0.293 176.092 175.800 -0.003 0.000 1.251 482 F CA -0.736 57.259 58.000 -0.008 0.000 1.260 482 F CB 0.556 39.553 39.000 -0.006 0.000 1.847 482 F HN 0.504 nan 8.300 nan 0.000 0.673 483 D N 3.211 123.404 120.400 -0.345 0.000 2.296 483 D HA -0.031 4.607 4.640 -0.002 0.000 0.248 483 D C 0.551 176.582 176.300 -0.450 0.000 1.162 483 D CA 0.675 54.499 54.000 -0.293 0.000 0.956 483 D CB -0.110 40.592 40.800 -0.163 0.000 1.011 483 D HN 0.350 nan 8.370 nan 0.000 0.404 484 D N 0.216 120.376 120.400 -0.400 0.000 1.971 484 D HA 0.094 4.733 4.640 -0.002 0.000 0.300 484 D C 1.386 177.354 176.300 -0.554 0.000 1.091 484 D CA 0.820 54.609 54.000 -0.351 0.000 0.835 484 D CB -0.283 40.397 40.800 -0.200 0.000 1.002 484 D HN 0.395 nan 8.370 nan 0.000 0.343 485 G N 0.104 108.699 108.800 -0.341 0.000 3.805 485 G HA2 0.380 4.339 3.960 -0.002 0.000 0.290 485 G HA3 0.380 4.339 3.960 -0.002 0.000 0.290 485 G C 0.047 174.871 174.900 -0.127 0.000 1.077 485 G CA -0.131 44.835 45.100 -0.224 0.000 0.852 485 G HN 0.137 nan 8.290 nan 0.000 0.531 486 I N 1.266 121.692 120.570 -0.240 0.000 2.390 486 I HA 0.328 4.496 4.170 -0.002 0.000 0.283 486 I C -0.673 175.439 176.117 -0.008 0.000 1.016 486 I CA -0.686 60.564 61.300 -0.083 0.000 1.151 486 I CB 2.164 40.111 38.000 -0.088 0.000 1.293 486 I HN -0.040 nan 8.210 nan 0.000 0.458 487 L N 6.495 127.813 121.223 0.159 0.000 2.255 487 L HA 0.486 4.824 4.340 -0.002 0.000 0.289 487 L C 0.124 177.049 176.870 0.092 0.000 1.046 487 L CA 0.127 55.111 54.840 0.239 0.000 0.816 487 L CB 1.135 43.355 42.059 0.270 0.000 1.197 487 L HN 0.570 nan 8.230 nan 0.000 0.427 488 T N 3.241 117.840 114.554 0.075 0.000 2.756 488 T HA 0.532 4.881 4.350 -0.002 0.000 0.290 488 T C -0.488 174.240 174.700 0.047 0.000 0.985 488 T CA -0.279 61.845 62.100 0.040 0.000 0.955 488 T CB 0.693 69.575 68.868 0.023 0.000 0.930 488 T HN 0.641 nan 8.240 nan 0.000 0.451 489 S N 4.886 120.608 115.700 0.037 0.000 2.519 489 S HA 0.506 4.975 4.470 -0.002 0.000 0.309 489 S C -0.485 174.147 174.600 0.053 0.000 1.100 489 S CA -0.707 57.529 58.200 0.060 0.000 1.059 489 S CB 1.334 64.558 63.200 0.041 0.000 1.008 489 S HN 0.884 nan 8.310 nan 0.000 0.478 490 M N 4.639 124.271 119.600 0.053 0.000 2.084 490 M HA 0.429 4.907 4.480 -0.002 0.000 0.351 490 M C -1.540 174.783 176.300 0.040 0.000 1.240 490 M CA -0.253 55.063 55.300 0.028 0.000 1.083 490 M CB 0.032 32.632 32.600 0.001 0.000 1.593 490 M HN 0.503 nan 8.290 nan 0.000 0.463 491 L N 4.751 125.998 121.223 0.041 0.000 2.296 491 L HA 0.558 4.896 4.340 -0.002 0.000 0.286 491 L C 0.080 176.973 176.870 0.037 0.000 1.023 491 L CA -0.908 53.963 54.840 0.052 0.000 0.812 491 L CB 1.479 43.566 42.059 0.047 0.000 1.223 491 L HN 0.692 nan 8.230 nan 0.000 0.421 492 R N 1.712 122.236 120.500 0.041 0.000 2.738 492 R HA 0.282 4.621 4.340 -0.002 0.000 0.268 492 R C 1.540 177.873 176.300 0.055 0.000 1.062 492 R CA 0.847 56.969 56.100 0.038 0.000 1.158 492 R CB 0.680 31.001 30.300 0.035 0.000 1.046 492 R HN 0.742 nan 8.270 nan 0.000 0.493 493 R N 2.127 122.652 120.500 0.042 0.000 2.491 493 R HA -0.224 4.115 4.340 -0.002 0.000 0.201 493 R C 0.979 177.308 176.300 0.048 0.000 1.000 493 R CA 2.296 58.415 56.100 0.033 0.000 0.746 493 R CB -2.124 nan 30.300 nan 0.000 0.823 493 R HN 0.827 nan 8.270 nan 0.000 0.407 494 A N 0.842 123.729 122.820 0.113 0.000 2.412 494 A HA 0.569 4.888 4.320 -0.002 0.000 0.334 494 A C -0.022 177.738 177.584 0.293 0.000 1.419 494 A CA 0.338 52.467 52.037 0.154 0.000 0.930 494 A CB 0.354 19.449 19.000 0.159 0.000 1.149 494 A HN 1.588 nan 8.150 nan 0.000 0.515 495 S N 2.157 117.996 115.700 0.232 0.000 2.546 495 S HA 0.724 5.193 4.470 -0.002 0.000 0.274 495 S C -0.847 173.942 174.600 0.316 0.000 1.121 495 S CA -0.691 57.699 58.200 0.317 0.000 0.887 495 S CB 1.495 64.828 63.200 0.223 0.000 1.094 495 S HN 1.031 nan 8.310 nan 0.000 0.474 496 W N 3.135 124.549 121.300 0.190 0.000 2.551 496 W HA 0.580 5.239 4.660 -0.002 0.000 0.330 496 W C -1.686 174.930 176.519 0.161 0.000 1.063 496 W CA -0.622 56.823 57.345 0.167 0.000 1.222 496 W CB 1.378 30.962 29.460 0.207 0.000 1.349 496 W HN 0.788 nan 8.180 nan 0.000 0.536 497 N N 4.359 122.725 118.700 -0.557 0.000 2.397 497 N HA 0.286 5.025 4.740 -0.002 0.000 0.291 497 N C -1.756 173.260 175.510 -0.822 0.000 1.065 497 N CA -0.520 52.246 53.050 -0.475 0.000 0.884 497 N CB 2.628 40.992 38.487 -0.206 0.000 1.551 497 N HN 0.143 nan 8.380 nan 0.000 0.487 498 V N 3.601 123.078 119.914 -0.728 0.000 2.326 498 V HA 0.477 4.596 4.120 -0.002 0.000 0.281 498 V C -0.016 175.624 176.094 -0.757 0.000 1.015 498 V CA -0.516 61.279 62.300 -0.843 0.000 0.823 498 V CB 0.750 32.083 31.823 -0.817 0.000 1.009 498 V HN 0.516 nan 8.190 nan 0.000 0.436 499 I N 5.480 125.597 120.570 -0.756 0.000 2.362 499 I HA 0.559 4.728 4.170 -0.002 0.000 0.289 499 I C 0.221 176.037 176.117 -0.501 0.000 0.994 499 I CA -0.414 60.493 61.300 -0.655 0.000 1.158 499 I CB 1.345 38.954 38.000 -0.651 0.000 1.315 499 I HN 0.422 nan 8.210 nan 0.000 0.451 500 R N 6.604 126.858 120.500 -0.411 0.000 2.562 500 R HA 0.781 5.120 4.340 -0.002 0.000 0.298 500 R C -1.089 175.061 176.300 -0.249 0.000 0.961 500 R CA -0.745 55.161 56.100 -0.323 0.000 0.881 500 R CB 2.321 32.426 30.300 -0.325 0.000 1.159 500 R HN 0.526 nan 8.270 nan 0.000 0.450 501 I N 0.706 121.163 120.570 -0.188 0.000 2.608 501 I HA 0.663 4.832 4.170 -0.002 0.000 0.295 501 I C 0.350 176.485 176.117 0.030 0.000 1.049 501 I CA -0.718 60.487 61.300 -0.157 0.000 1.063 501 I CB 2.468 40.327 38.000 -0.234 0.000 1.248 501 I HN 0.710 nan 8.210 nan 0.000 0.424 502 G N 0.000 108.796 108.800 -0.007 0.000 5.446 502 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 502 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 502 G CA 0.000 44.994 45.100 -0.176 0.000 0.502 502 G HN 0.000 nan 8.290 nan 0.000 0.925