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 3nt2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSLRIGVIGT GAIGKEHINR ITNKLSGAEI VAVTDVNQEA AQKVVEQYQL DATA SEQUENCE NATVYPNDDS LLADENVDAV LVTSWGPAHE SSVLKAIKAQ KYVFCEKPLA DATA SEQUENCE TTAEGCMRIV EEEIKVGKRL VQVGFMRRYD SGYVQLKEAL DNHVIGEPLM DATA SEQUENCE IHCAHRNPTV GDNYTTDMAV VDTLVHEIDV LHWLVNDDYE SVQVIYPKKS DATA SEQUENCE KNALPHLKDP QIVVIETKGG IVINAEIYVN CKYGYDIQCE IVGEDGIIKL DATA SEQUENCE PEPSSISLRK EGRFSTDILM DWQRRFVAAY DVEIQDFIDS IQKKGEVSGP DATA SEQUENCE TAWDGYIAAV TTDACVKAQE SGQKEKVELK EKPEFYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 S N 0.505 116.205 115.700 -0.001 0.000 2.537 2 S HA 0.401 4.875 4.470 0.006 0.000 0.286 2 S C 0.147 174.749 174.600 0.003 0.000 1.299 2 S CA -0.608 57.591 58.200 -0.002 0.000 1.067 2 S CB 1.245 64.446 63.200 0.002 0.000 0.864 2 S HN 0.537 nan 8.310 nan 0.000 0.494 3 L N 3.545 124.766 121.223 -0.004 0.000 2.534 3 L HA 0.245 4.589 4.340 0.006 0.000 0.271 3 L C 0.389 177.275 176.870 0.027 0.000 1.178 3 L CA 0.423 55.266 54.840 0.006 0.000 0.907 3 L CB -0.013 42.032 42.059 -0.023 0.000 1.164 3 L HN 0.679 nan 8.230 nan 0.000 0.482 4 R N 6.309 126.833 120.500 0.040 0.000 2.265 4 R HA 0.568 4.912 4.340 0.006 0.000 0.314 4 R C -0.795 175.543 176.300 0.063 0.000 1.053 4 R CA -0.228 55.899 56.100 0.045 0.000 0.931 4 R CB 0.732 31.056 30.300 0.040 0.000 1.024 4 R HN 0.652 nan 8.270 nan 0.000 0.457 5 I N 1.135 121.741 120.570 0.060 0.000 2.608 5 I HA 0.427 4.601 4.170 0.006 0.000 0.295 5 I C 0.299 176.449 176.117 0.055 0.000 1.049 5 I CA -0.825 60.520 61.300 0.075 0.000 1.063 5 I CB 2.447 40.494 38.000 0.080 0.000 1.248 5 I HN 0.650 nan 8.210 nan 0.000 0.424 6 G N 4.445 113.276 108.800 0.052 0.000 2.452 6 G HA2 0.631 4.594 3.960 0.006 0.000 0.324 6 G HA3 0.631 4.594 3.960 0.006 0.000 0.324 6 G C -1.198 173.721 174.900 0.032 0.000 1.214 6 G CA -0.398 44.725 45.100 0.038 0.000 0.947 6 G HN 0.304 nan 8.290 nan 0.000 0.478 7 V N 2.929 122.864 119.914 0.036 0.000 2.370 7 V HA 0.337 4.460 4.120 0.006 0.000 0.283 7 V C 0.002 176.118 176.094 0.038 0.000 1.023 7 V CA -0.530 61.788 62.300 0.030 0.000 0.857 7 V CB 1.328 33.169 31.823 0.030 0.000 0.985 7 V HN 0.619 nan 8.190 nan 0.000 0.443 8 I N 4.790 125.378 120.570 0.030 0.000 2.282 8 I HA 0.613 4.787 4.170 0.006 0.000 0.290 8 I C 0.852 176.999 176.117 0.050 0.000 1.090 8 I CA -0.018 61.306 61.300 0.040 0.000 1.231 8 I CB 0.814 38.835 38.000 0.035 0.000 1.434 8 I HN 0.892 nan 8.210 nan 0.000 0.487 9 G N 3.291 112.120 108.800 0.048 0.000 2.698 9 G HA2 -0.166 3.798 3.960 0.006 0.000 0.360 9 G HA3 -0.166 3.798 3.960 0.006 0.000 0.360 9 G C 0.086 174.998 174.900 0.021 0.000 1.005 9 G CA -0.391 44.729 45.100 0.033 0.000 1.293 9 G HN 0.681 nan 8.290 nan 0.000 0.590 10 T N 0.279 114.848 114.554 0.025 0.000 4.320 10 T HA 0.557 4.911 4.350 0.006 0.000 0.221 10 T C 1.417 176.120 174.700 0.005 0.000 0.896 10 T CA 0.669 62.787 62.100 0.029 0.000 0.928 10 T CB 0.778 69.677 68.868 0.051 0.000 1.369 10 T HN 1.402 nan 8.240 nan 0.000 0.836 11 G N 0.724 109.508 108.800 -0.027 0.000 2.531 11 G HA2 0.543 4.507 3.960 0.006 0.000 0.253 11 G HA3 0.543 4.507 3.960 0.006 0.000 0.253 11 G C 1.242 176.118 174.900 -0.040 0.000 1.439 11 G CA -0.445 44.614 45.100 -0.068 0.000 1.056 11 G HN 0.524 nan 8.290 nan 0.000 0.555 12 A N -0.748 122.040 122.820 -0.054 0.000 1.851 12 A HA -0.069 4.255 4.320 0.006 0.000 0.216 12 A C 2.372 179.935 177.584 -0.035 0.000 1.195 12 A CA 1.957 53.981 52.037 -0.021 0.000 0.622 12 A CB -0.635 18.369 19.000 0.007 0.000 0.831 12 A HN 0.453 nan 8.150 nan 0.000 0.444 13 I N -0.116 120.430 120.570 -0.039 0.000 2.546 13 I HA -0.030 4.143 4.170 0.006 0.000 0.255 13 I C 2.357 178.415 176.117 -0.099 0.000 1.163 13 I CA 1.121 62.356 61.300 -0.108 0.000 1.457 13 I CB -0.483 37.488 38.000 -0.049 0.000 1.092 13 I HN 0.274 nan 8.210 nan 0.000 0.434 14 G N -0.188 108.608 108.800 -0.005 0.000 2.418 14 G HA2 -0.266 3.698 3.960 0.006 0.000 0.217 14 G HA3 -0.266 3.698 3.960 0.006 0.000 0.217 14 G C 1.813 176.710 174.900 -0.006 0.000 1.158 14 G CA 0.699 45.820 45.100 0.035 0.000 0.771 14 G HN 0.292 nan 8.290 nan 0.000 0.545 15 K N 0.008 120.400 120.400 -0.013 0.000 2.057 15 K HA -0.046 4.278 4.320 0.006 0.000 0.207 15 K C 2.546 179.061 176.600 -0.142 0.000 1.049 15 K CA 1.224 57.514 56.287 0.006 0.000 0.931 15 K CB -0.010 32.561 32.500 0.119 0.000 0.714 15 K HN 0.108 nan 8.250 nan 0.000 0.440 16 E N 0.053 120.153 120.200 -0.168 0.000 2.072 16 E HA -0.167 4.186 4.350 0.006 0.000 0.191 16 E C 2.031 178.461 176.600 -0.285 0.000 0.985 16 E CA 1.211 57.458 56.400 -0.254 0.000 0.801 16 E CB -0.232 29.271 29.700 -0.328 0.000 0.750 16 E HN 0.410 nan 8.360 nan 0.000 0.452 17 H N 0.342 119.291 119.070 -0.202 0.000 2.421 17 H HA -0.005 4.555 4.556 0.006 0.000 0.298 17 H C 2.320 177.519 175.328 -0.216 0.000 1.087 17 H CA 0.762 56.684 56.048 -0.210 0.000 1.330 17 H CB -0.142 29.505 29.762 -0.193 0.000 1.388 17 H HN 0.165 nan 8.280 nan 0.000 0.526 18 I N 0.560 121.056 120.570 -0.124 0.000 2.252 18 I HA -0.258 3.916 4.170 0.006 0.000 0.245 18 I C 2.370 178.262 176.117 -0.375 0.000 1.102 18 I CA 1.382 62.548 61.300 -0.223 0.000 1.385 18 I CB -0.183 37.669 38.000 -0.247 0.000 1.064 18 I HN 0.221 nan 8.210 nan 0.000 0.414 19 N N 1.363 119.744 118.700 -0.532 0.000 2.171 19 N HA -0.214 4.530 4.740 0.006 0.000 0.184 19 N C 2.071 177.444 175.510 -0.228 0.000 1.021 19 N CA 1.132 53.865 53.050 -0.527 0.000 0.854 19 N CB -0.037 38.155 38.487 -0.492 0.000 0.994 19 N HN 0.262 nan 8.380 nan 0.000 0.426 20 R N 0.257 120.659 120.500 -0.164 0.000 2.073 20 R HA 0.016 4.360 4.340 0.006 0.000 0.229 20 R C 2.007 178.262 176.300 -0.075 0.000 1.120 20 R CA 1.375 57.422 56.100 -0.089 0.000 0.967 20 R CB -0.736 29.532 30.300 -0.054 0.000 0.862 20 R HN 0.266 nan 8.270 nan 0.000 0.436 21 I N 1.512 122.030 120.570 -0.086 0.000 2.394 21 I HA -0.179 3.995 4.170 0.006 0.000 0.251 21 I C 1.679 177.760 176.117 -0.060 0.000 1.136 21 I CA 1.505 62.764 61.300 -0.069 0.000 1.425 21 I CB -0.194 37.764 38.000 -0.069 0.000 1.079 21 I HN 0.293 nan 8.210 nan 0.000 0.425 22 T N 0.166 114.670 114.554 -0.084 0.000 2.937 22 T HA 0.008 4.362 4.350 0.006 0.000 0.260 22 T C 1.393 176.072 174.700 -0.033 0.000 1.051 22 T CA 1.006 63.072 62.100 -0.057 0.000 1.141 22 T CB -0.013 68.809 68.868 -0.076 0.000 0.879 22 T HN 0.249 nan 8.240 nan 0.000 0.459 23 N N -0.230 118.445 118.700 -0.043 0.000 2.159 23 N HA 0.251 4.995 4.740 0.006 0.000 0.217 23 N C 1.085 176.584 175.510 -0.017 0.000 1.223 23 N CA 0.109 53.148 53.050 -0.018 0.000 0.896 23 N CB 0.985 39.469 38.487 -0.004 0.000 1.064 23 N HN 0.285 nan 8.380 nan 0.000 0.518 24 K N -0.351 120.033 120.400 -0.026 0.000 2.567 24 K HA 0.322 4.645 4.320 0.006 0.000 0.199 24 K C 0.568 177.157 176.600 -0.018 0.000 1.412 24 K CA 0.112 56.388 56.287 -0.019 0.000 1.020 24 K CB 1.202 33.690 32.500 -0.019 0.000 1.487 24 K HN -0.090 nan 8.250 nan 0.000 0.531 25 L N 0.622 121.830 121.223 -0.026 0.000 2.642 25 L HA 0.274 4.618 4.340 0.006 0.000 0.229 25 L C 0.419 177.276 176.870 -0.022 0.000 1.179 25 L CA -0.516 54.308 54.840 -0.026 0.000 0.834 25 L CB 1.031 43.067 42.059 -0.037 0.000 1.515 25 L HN -0.017 nan 8.230 nan 0.000 0.512 26 S N -1.032 114.654 115.700 -0.023 0.000 2.557 26 S HA 0.627 5.100 4.470 0.006 0.000 0.291 26 S C 0.021 174.608 174.600 -0.022 0.000 1.116 26 S CA 0.160 58.348 58.200 -0.019 0.000 0.992 26 S CB 1.379 64.569 63.200 -0.016 0.000 1.028 26 S HN 1.000 nan 8.310 nan 0.000 0.484 27 G N 1.930 110.719 108.800 -0.019 0.000 2.140 27 G HA2 0.351 4.315 3.960 0.006 0.000 0.211 27 G HA3 0.351 4.315 3.960 0.006 0.000 0.211 27 G C 0.025 174.913 174.900 -0.019 0.000 1.013 27 G CA -0.178 44.909 45.100 -0.020 0.000 0.705 27 G HN 1.701 nan 8.290 nan 0.000 0.508 28 A N -0.612 122.201 122.820 -0.012 0.000 2.597 28 A HA 0.868 5.192 4.320 0.006 0.000 0.292 28 A C -0.629 176.954 177.584 -0.001 0.000 1.057 28 A CA 0.160 52.195 52.037 -0.004 0.000 0.674 28 A CB 1.153 20.152 19.000 -0.001 0.000 1.278 28 A HN 1.500 nan 8.150 nan 0.000 0.416 29 E N 1.201 121.406 120.200 0.009 0.000 2.383 29 E HA 0.669 5.022 4.350 0.006 0.000 0.275 29 E C -1.214 175.396 176.600 0.018 0.000 0.918 29 E CA -0.976 55.429 56.400 0.009 0.000 0.764 29 E CB 1.440 31.148 29.700 0.014 0.000 1.252 29 E HN 0.396 nan 8.360 nan 0.000 0.449 30 I N 2.880 123.459 120.570 0.015 0.000 2.371 30 I HA 0.061 4.234 4.170 0.006 0.000 0.290 30 I C 1.013 177.155 176.117 0.042 0.000 1.028 30 I CA -0.499 60.817 61.300 0.026 0.000 1.345 30 I CB 0.933 38.942 38.000 0.016 0.000 1.407 30 I HN 0.706 nan 8.210 nan 0.000 0.501 31 V N 2.610 122.557 119.914 0.055 0.000 3.502 31 V HA 0.677 4.800 4.120 0.006 0.000 0.288 31 V C 0.469 176.625 176.094 0.104 0.000 1.461 31 V CA 0.097 62.438 62.300 0.069 0.000 1.029 31 V CB 0.508 32.369 31.823 0.064 0.000 0.843 31 V HN 0.752 nan 8.190 nan 0.000 0.438 32 A N 0.931 123.816 122.820 0.109 0.000 2.491 32 A HA 0.766 5.090 4.320 0.006 0.000 0.293 32 A C -0.913 176.752 177.584 0.135 0.000 1.047 32 A CA 0.030 52.170 52.037 0.171 0.000 0.735 32 A CB 1.756 20.873 19.000 0.195 0.000 1.281 32 A HN 1.381 nan 8.150 nan 0.000 0.398 33 V N -0.442 119.566 119.914 0.157 0.000 2.680 33 V HA 0.969 5.092 4.120 0.006 0.000 0.309 33 V C -0.294 175.893 176.094 0.155 0.000 1.052 33 V CA -0.311 62.062 62.300 0.121 0.000 0.908 33 V CB 1.518 33.396 31.823 0.092 0.000 1.001 33 V HN 1.172 nan 8.190 nan 0.000 0.431 34 T N 2.350 116.975 114.554 0.119 0.000 2.886 34 T HA 0.605 4.959 4.350 0.006 0.000 0.292 34 T C -1.517 173.233 174.700 0.084 0.000 1.012 34 T CA -0.141 62.032 62.100 0.123 0.000 0.982 34 T CB 1.479 70.424 68.868 0.129 0.000 1.018 34 T HN 1.152 nan 8.240 nan 0.000 0.451 35 D N 2.349 122.795 120.400 0.077 0.000 2.732 35 D HA 0.399 5.043 4.640 0.006 0.000 0.229 35 D C 0.986 177.325 176.300 0.064 0.000 1.152 35 D CA -0.643 53.394 54.000 0.061 0.000 0.854 35 D CB 2.151 42.979 40.800 0.047 0.000 1.590 35 D HN 0.275 nan 8.370 nan 0.000 0.468 36 V N 2.382 122.338 119.914 0.069 0.000 2.688 36 V HA -0.123 4.001 4.120 0.006 0.000 0.256 36 V C 0.389 176.522 176.094 0.065 0.000 1.084 36 V CA 1.431 63.777 62.300 0.076 0.000 1.103 36 V CB -0.685 31.200 31.823 0.103 0.000 0.688 36 V HN 0.540 nan 8.190 nan 0.000 0.480 37 N N -0.028 118.706 118.700 0.057 0.000 2.485 37 N HA 0.151 4.895 4.740 0.006 0.000 0.243 37 N C 0.636 176.170 175.510 0.039 0.000 0.987 37 N CA -0.056 53.021 53.050 0.046 0.000 0.940 37 N CB 1.513 40.025 38.487 0.042 0.000 1.122 37 N HN 0.218 nan 8.380 nan 0.000 0.509 38 Q N 2.232 122.054 119.800 0.036 0.000 2.181 38 Q HA -0.132 4.212 4.340 0.006 0.000 0.205 38 Q C 1.269 177.283 176.000 0.023 0.000 0.980 38 Q CA 1.680 57.501 55.803 0.031 0.000 0.862 38 Q CB 0.107 28.859 28.738 0.024 0.000 0.905 38 Q HN 0.797 nan 8.270 nan 0.000 0.429 39 E N -1.416 118.796 120.200 0.020 0.000 2.158 39 E HA -0.089 4.265 4.350 0.006 0.000 0.191 39 E C 1.679 178.287 176.600 0.014 0.000 0.982 39 E CA 0.641 57.050 56.400 0.014 0.000 0.823 39 E CB -0.083 29.624 29.700 0.011 0.000 0.766 39 E HN 0.444 nan 8.360 nan 0.000 0.468 40 A N 1.445 124.276 122.820 0.019 0.000 1.858 40 A HA -0.130 4.194 4.320 0.006 0.000 0.216 40 A C 2.434 180.033 177.584 0.024 0.000 1.190 40 A CA 1.810 53.858 52.037 0.018 0.000 0.617 40 A CB -0.924 18.088 19.000 0.019 0.000 0.827 40 A HN 0.384 nan 8.150 nan 0.000 0.443 41 A N -1.203 121.636 122.820 0.032 0.000 1.940 41 A HA -0.242 4.082 4.320 0.006 0.000 0.219 41 A C 2.147 179.753 177.584 0.036 0.000 1.176 41 A CA 2.294 54.356 52.037 0.043 0.000 0.631 41 A CB -0.505 18.525 19.000 0.051 0.000 0.814 41 A HN 0.535 nan 8.150 nan 0.000 0.446 42 Q N 0.154 119.967 119.800 0.022 0.000 2.119 42 Q HA -0.100 4.243 4.340 0.006 0.000 0.201 42 Q C 1.891 177.895 176.000 0.006 0.000 0.972 42 Q CA 2.047 57.858 55.803 0.012 0.000 0.847 42 Q CB -0.306 28.434 28.738 0.003 0.000 0.903 42 Q HN 0.704 nan 8.270 nan 0.000 0.433 43 K N -0.863 119.538 120.400 0.002 0.000 2.063 43 K HA -0.098 4.226 4.320 0.006 0.000 0.208 43 K C 1.955 178.542 176.600 -0.022 0.000 1.048 43 K CA 1.553 57.831 56.287 -0.015 0.000 0.928 43 K CB -0.156 32.334 32.500 -0.017 0.000 0.713 43 K HN 0.075 nan 8.250 nan 0.000 0.442 44 V N 1.066 120.988 119.914 0.015 0.000 2.515 44 V HA -0.179 3.945 4.120 0.006 0.000 0.250 44 V C 2.225 178.372 176.094 0.089 0.000 1.058 44 V CA 1.273 63.609 62.300 0.061 0.000 1.064 44 V CB -0.264 31.634 31.823 0.124 0.000 0.675 44 V HN 0.080 nan 8.190 nan 0.000 0.461 45 V N 0.162 120.113 119.914 0.062 0.000 2.407 45 V HA -0.236 3.888 4.120 0.006 0.000 0.248 45 V C 2.318 178.434 176.094 0.038 0.000 1.055 45 V CA 2.017 64.354 62.300 0.062 0.000 1.049 45 V CB -0.559 31.289 31.823 0.040 0.000 0.662 45 V HN 0.632 nan 8.190 nan 0.000 0.455 46 E N -0.545 119.655 120.200 0.001 0.000 2.250 46 E HA -0.161 4.193 4.350 0.006 0.000 0.192 46 E C 2.107 178.666 176.600 -0.069 0.000 0.986 46 E CA 0.573 56.959 56.400 -0.023 0.000 0.849 46 E CB -0.044 29.639 29.700 -0.029 0.000 0.797 46 E HN 0.587 nan 8.360 nan 0.000 0.482 47 Q N 0.548 120.269 119.800 -0.131 0.000 1.985 47 Q HA -0.197 4.147 4.340 0.006 0.000 0.207 47 Q C 0.484 176.246 176.000 -0.398 0.000 0.996 47 Q CA 1.676 57.279 55.803 -0.334 0.000 0.851 47 Q CB -0.168 28.259 28.738 -0.517 0.000 0.921 47 Q HN 0.351 nan 8.270 nan 0.000 0.418 48 Y N 0.813 121.109 120.300 -0.005 0.000 2.811 48 Y HA 0.309 4.863 4.550 0.006 0.000 0.330 48 Y C -0.354 175.545 175.900 -0.002 0.000 1.081 48 Y CA -0.279 57.819 58.100 -0.005 0.000 1.408 48 Y CB -0.335 38.122 38.460 -0.005 0.000 1.235 48 Y HN 0.203 nan 8.280 nan 0.000 0.529 49 Q N 0.725 120.568 119.800 0.071 0.000 2.388 49 Q HA -0.234 4.110 4.340 0.006 0.000 0.346 49 Q C -0.492 175.549 176.000 0.068 0.000 1.319 49 Q CA 0.373 56.207 55.803 0.051 0.000 1.023 49 Q CB -1.200 27.559 28.738 0.036 0.000 1.247 49 Q HN 0.609 nan 8.270 nan 0.000 0.411 50 L N 0.395 121.669 121.223 0.084 0.000 2.395 50 L HA 0.164 4.508 4.340 0.006 0.000 0.269 50 L C 1.129 178.029 176.870 0.050 0.000 1.133 50 L CA -0.321 54.565 54.840 0.075 0.000 0.812 50 L CB 0.532 42.646 42.059 0.092 0.000 1.125 50 L HN 0.177 nan 8.230 nan 0.000 0.452 51 N N 2.276 121.002 118.700 0.043 0.000 3.131 51 N HA 0.334 5.078 4.740 0.006 0.000 0.312 51 N C -0.655 174.879 175.510 0.039 0.000 1.433 51 N CA -0.059 53.011 53.050 0.034 0.000 1.141 51 N CB 0.282 38.786 38.487 0.029 0.000 1.431 51 N HN 0.659 nan 8.380 nan 0.000 0.523 52 A N -0.443 122.404 122.820 0.044 0.000 2.344 52 A HA 0.786 5.110 4.320 0.006 0.000 0.307 52 A C -0.218 177.393 177.584 0.045 0.000 1.151 52 A CA -0.465 51.607 52.037 0.059 0.000 0.842 52 A CB 0.876 19.919 19.000 0.073 0.000 1.350 52 A HN 0.228 nan 8.150 nan 0.000 0.459 53 T N 0.607 115.204 114.554 0.072 0.000 2.823 53 T HA 0.520 4.873 4.350 0.006 0.000 0.279 53 T C -0.639 174.052 174.700 -0.016 0.000 0.998 53 T CA -0.294 61.796 62.100 -0.017 0.000 0.994 53 T CB 1.296 70.134 68.868 -0.049 0.000 0.960 53 T HN 0.454 nan 8.240 nan 0.000 0.448 54 V N 4.098 123.933 119.914 -0.131 0.000 2.364 54 V HA 0.362 4.486 4.120 0.006 0.000 0.272 54 V C -0.911 175.069 176.094 -0.191 0.000 1.036 54 V CA -0.690 61.573 62.300 -0.062 0.000 0.880 54 V CB -0.216 31.586 31.823 -0.036 0.000 0.991 54 V HN 0.774 nan 8.190 nan 0.000 0.460 55 Y N 5.832 126.144 120.300 0.021 0.000 2.420 55 Y HA 0.386 4.940 4.550 0.007 0.000 0.334 55 Y C -1.543 174.370 175.900 0.022 0.000 1.094 55 Y CA -2.141 55.971 58.100 0.020 0.000 1.126 55 Y CB 1.765 40.237 38.460 0.021 0.000 1.217 55 Y HN 0.428 nan 8.280 nan 0.000 0.462 56 P HA -0.090 nan 4.420 nan 0.000 0.219 56 P C -0.880 176.483 177.300 0.105 0.000 1.150 56 P CA 1.340 64.500 63.100 0.100 0.000 0.814 56 P CB 0.283 32.029 31.700 0.075 0.000 0.787 57 N N -2.880 115.897 118.700 0.128 0.000 2.853 57 N HA 0.103 4.846 4.740 0.006 0.000 0.258 57 N C -0.016 175.532 175.510 0.062 0.000 1.444 57 N CA -0.722 52.380 53.050 0.086 0.000 0.837 57 N CB -0.068 38.456 38.487 0.062 0.000 1.489 57 N HN -0.322 nan 8.380 nan 0.000 0.529 58 D N -0.641 119.776 120.400 0.029 0.000 2.117 58 D HA -0.190 4.454 4.640 0.006 0.000 0.197 58 D C 0.529 176.795 176.300 -0.056 0.000 0.987 58 D CA 1.299 55.290 54.000 -0.015 0.000 0.829 58 D CB -0.511 40.290 40.800 0.002 0.000 0.961 58 D HN 0.595 nan 8.370 nan 0.000 0.460 59 D N 0.926 121.311 120.400 -0.023 0.000 2.126 59 D HA -0.195 4.448 4.640 0.006 0.000 0.190 59 D C 2.194 178.456 176.300 -0.063 0.000 1.001 59 D CA 2.497 56.479 54.000 -0.030 0.000 0.841 59 D CB -0.324 40.475 40.800 -0.000 0.000 0.949 59 D HN 0.422 nan 8.370 nan 0.000 0.446 60 S N 0.964 116.640 115.700 -0.040 0.000 2.383 60 S HA -0.106 4.367 4.470 0.006 0.000 0.227 60 S C 2.231 176.528 174.600 -0.506 0.000 1.026 60 S CA 0.323 58.500 58.200 -0.039 0.000 0.981 60 S CB -0.685 62.669 63.200 0.256 0.000 0.818 60 S HN 0.263 nan 8.310 nan 0.000 0.472 61 L N 0.876 121.673 121.223 -0.710 0.000 2.017 61 L HA 0.027 4.371 4.340 0.006 0.000 0.208 61 L C 2.354 178.910 176.870 -0.522 0.000 1.073 61 L CA 1.372 55.579 54.840 -1.054 0.000 0.745 61 L CB -0.314 41.458 42.059 -0.479 0.000 0.894 61 L HN 0.288 nan 8.230 nan 0.000 0.432 62 L N -0.302 120.755 121.223 -0.277 0.000 2.201 62 L HA -0.145 4.199 4.340 0.006 0.000 0.212 62 L C 2.745 179.533 176.870 -0.136 0.000 1.105 62 L CA 0.908 55.654 54.840 -0.157 0.000 0.775 62 L CB -0.679 41.324 42.059 -0.095 0.000 0.913 62 L HN 0.342 nan 8.230 nan 0.000 0.440 63 A N -1.129 121.603 122.820 -0.147 0.000 2.019 63 A HA -0.188 4.136 4.320 0.006 0.000 0.219 63 A C 1.107 178.651 177.584 -0.067 0.000 1.164 63 A CA 0.702 52.691 52.037 -0.081 0.000 0.644 63 A CB -0.469 18.505 19.000 -0.043 0.000 0.805 63 A HN 0.316 nan 8.150 nan 0.000 0.449 64 D N 0.668 120.992 120.400 -0.126 0.000 2.389 64 D HA 0.028 4.671 4.640 0.006 0.000 0.263 64 D C 0.587 176.871 176.300 -0.026 0.000 1.255 64 D CA 0.242 54.217 54.000 -0.043 0.000 0.914 64 D CB 0.330 41.094 40.800 -0.060 0.000 1.116 64 D HN 0.477 nan 8.370 nan 0.000 0.502 65 E N 2.633 122.833 120.200 0.001 0.000 2.516 65 E HA -0.119 4.234 4.350 0.006 0.000 0.199 65 E C 0.991 177.594 176.600 0.005 0.000 1.069 65 E CA 0.063 56.461 56.400 -0.003 0.000 0.876 65 E CB 0.298 30.000 29.700 0.003 0.000 0.843 65 E HN 0.386 nan 8.360 nan 0.000 0.530 66 N N 0.467 119.178 118.700 0.018 0.000 2.109 66 N HA -0.085 4.658 4.740 0.006 0.000 0.188 66 N C 0.757 176.280 175.510 0.021 0.000 1.034 66 N CA 0.631 53.697 53.050 0.027 0.000 0.846 66 N CB -0.218 38.297 38.487 0.046 0.000 1.010 66 N HN 0.086 nan 8.380 nan 0.000 0.425 67 V N 0.986 120.908 119.914 0.012 0.000 2.557 67 V HA 0.042 4.166 4.120 0.006 0.000 0.301 67 V C 0.495 176.599 176.094 0.017 0.000 1.026 67 V CA 0.295 62.605 62.300 0.016 0.000 1.137 67 V CB 0.523 32.342 31.823 -0.006 0.000 0.917 67 V HN 0.124 nan 8.190 nan 0.000 0.484 68 D N 4.217 124.646 120.400 0.048 0.000 2.338 68 D HA 0.371 5.015 4.640 0.006 0.000 0.208 68 D C 0.719 177.087 176.300 0.113 0.000 0.997 68 D CA 1.394 55.431 54.000 0.062 0.000 0.880 68 D CB 1.064 41.927 40.800 0.105 0.000 0.980 68 D HN 0.926 nan 8.370 nan 0.000 0.509 69 A N 0.553 123.467 122.820 0.158 0.000 2.587 69 A HA 0.598 4.922 4.320 0.006 0.000 0.293 69 A C -0.995 176.704 177.584 0.191 0.000 1.087 69 A CA -0.684 51.507 52.037 0.257 0.000 0.692 69 A CB 1.856 21.116 19.000 0.433 0.000 1.291 69 A HN -0.038 nan 8.150 nan 0.000 0.407 70 V N -1.052 118.977 119.914 0.191 0.000 2.823 70 V HA 0.774 4.898 4.120 0.006 0.000 0.312 70 V C -0.765 175.359 176.094 0.050 0.000 1.072 70 V CA -0.816 61.539 62.300 0.091 0.000 0.937 70 V CB 1.509 33.359 31.823 0.044 0.000 1.013 70 V HN 0.755 nan 8.190 nan 0.000 0.430 71 L N 3.940 125.165 121.223 0.003 0.000 2.255 71 L HA 0.472 4.815 4.340 0.006 0.000 0.289 71 L C -0.326 176.525 176.870 -0.031 0.000 1.046 71 L CA -0.689 54.131 54.840 -0.033 0.000 0.816 71 L CB 1.580 43.597 42.059 -0.070 0.000 1.197 71 L HN 0.549 nan 8.230 nan 0.000 0.427 72 V N 3.066 122.926 119.914 -0.091 0.000 2.338 72 V HA 0.125 4.249 4.120 0.006 0.000 0.255 72 V C 0.814 176.811 176.094 -0.162 0.000 1.082 72 V CA 0.043 62.266 62.300 -0.128 0.000 0.951 72 V CB 0.520 32.210 31.823 -0.222 0.000 1.102 72 V HN 0.896 nan 8.190 nan 0.000 0.489 73 T N -0.020 114.537 114.554 0.006 0.000 3.732 73 T HA 0.423 4.777 4.350 0.006 0.000 0.234 73 T C 0.049 174.824 174.700 0.124 0.000 1.146 73 T CA -0.107 62.041 62.100 0.081 0.000 1.454 73 T CB 0.377 69.301 68.868 0.094 0.000 0.910 73 T HN 0.621 nan 8.240 nan 0.000 0.640 74 S N -0.520 115.331 115.700 0.251 0.000 2.823 74 S HA 0.742 5.216 4.470 0.006 0.000 0.316 74 S C -0.380 174.236 174.600 0.025 0.000 1.116 74 S CA -1.355 56.896 58.200 0.085 0.000 0.911 74 S CB 0.185 63.448 63.200 0.104 0.000 1.276 74 S HN 0.573 nan 8.310 nan 0.000 0.565 75 W N 0.874 122.138 121.300 -0.061 0.000 2.579 75 W HA 0.200 4.865 4.660 0.007 0.000 0.335 75 W C 1.824 178.062 176.519 -0.469 0.000 1.143 75 W CA 0.521 57.766 57.345 -0.167 0.000 1.323 75 W CB 0.208 29.601 29.460 -0.111 0.000 1.161 75 W HN 1.045 nan 8.180 nan 0.000 0.567 76 G N 3.273 112.021 108.800 -0.087 0.000 2.476 76 G HA2 -0.282 3.682 3.960 0.006 0.000 0.218 76 G HA3 -0.282 3.682 3.960 0.006 0.000 0.218 76 G C -0.443 174.250 174.900 -0.345 0.000 1.164 76 G CA 1.302 46.161 45.100 -0.401 0.000 0.768 76 G HN 0.427 nan 8.290 nan 0.000 0.560 77 P HA -0.045 nan 4.420 nan 0.000 0.218 77 P C 1.527 178.794 177.300 -0.056 0.000 1.148 77 P CA 1.779 64.826 63.100 -0.089 0.000 0.822 77 P CB -0.145 31.496 31.700 -0.098 0.000 0.784 78 A N -1.533 121.257 122.820 -0.050 0.000 2.276 78 A HA -0.020 4.304 4.320 0.006 0.000 0.212 78 A C 1.641 179.293 177.584 0.113 0.000 1.230 78 A CA 0.189 52.249 52.037 0.038 0.000 0.844 78 A CB -1.413 17.648 19.000 0.101 0.000 0.860 78 A HN 0.290 nan 8.150 nan 0.000 0.486 79 H N -1.369 117.723 119.070 0.037 0.000 2.344 79 H HA -0.020 4.539 4.556 0.005 0.000 0.307 79 H C 2.099 177.426 175.328 -0.001 0.000 1.057 79 H CA 0.814 56.866 56.048 0.008 0.000 1.373 79 H CB 0.151 29.905 29.762 -0.012 0.000 1.421 79 H HN 0.621 nan 8.280 nan 0.000 0.532 80 E N 0.922 121.203 120.200 0.135 0.000 2.065 80 E HA -0.264 4.090 4.350 0.006 0.000 0.201 80 E C 2.398 179.029 176.600 0.052 0.000 1.016 80 E CA 1.497 57.939 56.400 0.070 0.000 0.818 80 E CB -0.080 29.648 29.700 0.048 0.000 0.749 80 E HN 0.218 nan 8.360 nan 0.000 0.453 81 S N -0.270 115.460 115.700 0.050 0.000 2.377 81 S HA -0.214 4.260 4.470 0.006 0.000 0.224 81 S C 2.199 176.820 174.600 0.035 0.000 1.042 81 S CA 2.169 60.391 58.200 0.037 0.000 1.086 81 S CB -0.518 62.703 63.200 0.036 0.000 0.995 81 S HN 0.340 nan 8.310 nan 0.000 0.428 82 S N 0.389 116.118 115.700 0.050 0.000 2.387 82 S HA -0.089 4.385 4.470 0.006 0.000 0.230 82 S C 1.883 176.494 174.600 0.018 0.000 1.035 82 S CA 1.379 59.601 58.200 0.036 0.000 1.014 82 S CB -0.559 62.674 63.200 0.054 0.000 0.836 82 S HN 0.430 nan 8.310 nan 0.000 0.466 83 V N 1.881 121.806 119.914 0.018 0.000 2.270 83 V HA -0.145 3.979 4.120 0.006 0.000 0.245 83 V C 2.199 178.298 176.094 0.009 0.000 1.043 83 V CA 1.525 63.826 62.300 0.002 0.000 1.014 83 V CB -0.696 31.122 31.823 -0.007 0.000 0.645 83 V HN 0.406 nan 8.190 nan 0.000 0.447 84 L N -0.407 120.823 121.223 0.013 0.000 1.989 84 L HA -0.244 4.099 4.340 0.006 0.000 0.211 84 L C 2.657 179.527 176.870 0.000 0.000 1.071 84 L CA 1.916 56.761 54.840 0.008 0.000 0.749 84 L CB -0.690 41.374 42.059 0.009 0.000 0.890 84 L HN 0.305 nan 8.230 nan 0.000 0.431 85 K N 0.048 120.448 120.400 0.001 0.000 2.020 85 K HA -0.234 4.089 4.320 0.006 0.000 0.212 85 K C 2.202 178.794 176.600 -0.013 0.000 1.050 85 K CA 1.662 57.945 56.287 -0.007 0.000 0.929 85 K CB -0.490 32.006 32.500 -0.006 0.000 0.714 85 K HN 0.317 nan 8.250 nan 0.000 0.443 86 A N 1.491 124.306 122.820 -0.009 0.000 1.948 86 A HA -0.194 4.130 4.320 0.006 0.000 0.220 86 A C 2.148 179.724 177.584 -0.015 0.000 1.177 86 A CA 1.524 53.555 52.037 -0.010 0.000 0.636 86 A CB -0.681 18.322 19.000 0.005 0.000 0.815 86 A HN 0.233 nan 8.150 nan 0.000 0.449 87 I N -0.999 119.567 120.570 -0.007 0.000 2.233 87 I HA -0.239 3.935 4.170 0.006 0.000 0.243 87 I C 2.468 178.568 176.117 -0.028 0.000 1.093 87 I CA 1.591 62.885 61.300 -0.011 0.000 1.380 87 I CB -0.331 37.668 38.000 -0.001 0.000 1.067 87 I HN 0.280 nan 8.210 nan 0.000 0.413 88 K N 1.132 121.517 120.400 -0.024 0.000 2.063 88 K HA -0.138 4.186 4.320 0.006 0.000 0.208 88 K C 1.993 178.571 176.600 -0.036 0.000 1.048 88 K CA 1.633 57.903 56.287 -0.028 0.000 0.928 88 K CB -0.308 32.179 32.500 -0.022 0.000 0.713 88 K HN 0.290 nan 8.250 nan 0.000 0.442 89 A N 0.848 123.645 122.820 -0.038 0.000 2.239 89 A HA -0.103 4.221 4.320 0.006 0.000 0.209 89 A C 0.088 177.632 177.584 -0.066 0.000 1.171 89 A CA 0.314 52.323 52.037 -0.047 0.000 0.768 89 A CB -0.366 18.607 19.000 -0.046 0.000 0.790 89 A HN 0.391 nan 8.150 nan 0.000 0.478 90 Q N -0.610 119.147 119.800 -0.072 0.000 2.447 90 Q HA -0.171 4.172 4.340 0.006 0.000 0.348 90 Q C -0.627 175.266 176.000 -0.178 0.000 1.421 90 Q CA 0.744 56.480 55.803 -0.111 0.000 0.978 90 Q CB -0.702 27.973 28.738 -0.105 0.000 1.191 90 Q HN 0.547 nan 8.270 nan 0.000 0.371 91 K N 0.307 120.617 120.400 -0.150 0.000 2.238 91 K HA 0.422 4.746 4.320 0.006 0.000 0.239 91 K C -0.513 175.993 176.600 -0.157 0.000 0.987 91 K CA -0.776 55.403 56.287 -0.180 0.000 0.857 91 K CB 0.681 33.148 32.500 -0.056 0.000 1.154 91 K HN 0.041 nan 8.250 nan 0.000 0.439 92 Y N -0.100 120.248 120.300 0.079 0.000 2.319 92 Y HA 0.253 4.806 4.550 0.006 0.000 0.328 92 Y C 0.392 176.468 175.900 0.294 0.000 1.133 92 Y CA -0.477 57.714 58.100 0.151 0.000 1.265 92 Y CB 1.030 39.512 38.460 0.036 0.000 1.218 92 Y HN 0.088 nan 8.280 nan 0.000 0.508 93 V N 6.092 126.301 119.914 0.491 0.000 2.531 93 V HA 0.441 4.565 4.120 0.006 0.000 0.301 93 V C -1.625 174.570 176.094 0.169 0.000 1.034 93 V CA -1.044 61.425 62.300 0.283 0.000 0.865 93 V CB 1.113 33.001 31.823 0.109 0.000 0.995 93 V HN 0.586 nan 8.190 nan 0.000 0.424 94 F N 7.691 127.425 119.950 -0.360 0.000 2.361 94 F HA 0.615 5.147 4.527 0.009 0.000 0.364 94 F C -0.151 175.399 175.800 -0.418 0.000 1.120 94 F CA -0.393 57.215 58.000 -0.652 0.000 1.102 94 F CB 0.842 39.050 39.000 -1.320 0.000 1.183 94 F HN 0.635 nan 8.300 nan 0.000 0.476 95 C N 7.996 126.778 119.300 -0.863 0.000 2.281 95 C HA 0.422 4.886 4.460 0.006 0.000 0.323 95 C C 0.004 174.442 174.990 -0.920 0.000 1.270 95 C CA -0.622 57.958 59.018 -0.730 0.000 1.559 95 C CB -0.360 27.086 27.740 -0.489 0.000 2.239 95 C HN 0.794 nan 8.230 nan 0.000 0.488 96 E N 3.511 123.291 120.200 -0.699 0.000 2.413 96 E HA 0.072 4.426 4.350 0.006 0.000 0.263 96 E C 0.089 176.469 176.600 -0.365 0.000 1.015 96 E CA 0.245 56.389 56.400 -0.426 0.000 0.916 96 E CB 0.705 30.346 29.700 -0.098 0.000 0.947 96 E HN 0.740 nan 8.360 nan 0.000 0.440 97 K N 2.406 122.629 120.400 -0.294 0.000 2.527 97 K HA 0.104 4.428 4.320 0.006 0.000 0.278 97 K C -2.481 174.161 176.600 0.069 0.000 0.981 97 K CA -0.880 55.296 56.287 -0.185 0.000 1.009 97 K CB -0.786 31.660 32.500 -0.090 0.000 0.895 97 K HN 0.090 nan 8.250 nan 0.000 0.493 98 P HA 0.118 nan 4.420 nan 0.000 0.280 98 P C 0.223 177.548 177.300 0.041 0.000 1.272 98 P CA -0.853 62.280 63.100 0.056 0.000 0.819 98 P CB 0.560 32.304 31.700 0.073 0.000 1.122 99 L N 0.227 121.425 121.223 -0.042 0.000 2.027 99 L HA 0.177 4.521 4.340 0.006 0.000 0.206 99 L C 0.569 177.465 176.870 0.044 0.000 1.074 99 L CA 1.959 56.767 54.840 -0.053 0.000 0.745 99 L CB -1.182 40.851 42.059 -0.045 0.000 0.898 99 L HN 0.547 nan 8.230 nan 0.000 0.433 100 A N -2.950 119.904 122.820 0.057 0.000 2.594 100 A HA 0.468 4.792 4.320 0.006 0.000 0.295 100 A C 0.636 178.242 177.584 0.036 0.000 1.071 100 A CA 0.160 52.233 52.037 0.060 0.000 0.685 100 A CB 0.327 19.356 19.000 0.049 0.000 1.285 100 A HN 0.219 nan 8.150 nan 0.000 0.405 101 T N -1.635 112.929 114.554 0.017 0.000 3.118 101 T HA 0.210 4.564 4.350 0.006 0.000 0.260 101 T C 0.708 175.402 174.700 -0.010 0.000 1.139 101 T CA 1.422 63.519 62.100 -0.006 0.000 1.085 101 T CB -0.799 68.053 68.868 -0.027 0.000 0.934 101 T HN 1.535 nan 8.240 nan 0.000 0.518 102 T N -2.157 112.399 114.554 0.003 0.000 2.863 102 T HA 0.793 5.147 4.350 0.006 0.000 0.285 102 T C 1.333 176.047 174.700 0.024 0.000 1.009 102 T CA -0.425 61.677 62.100 0.004 0.000 0.989 102 T CB 1.790 70.662 68.868 0.006 0.000 1.004 102 T HN 0.029 nan 8.240 nan 0.000 0.455 103 A N 1.568 124.400 122.820 0.020 0.000 1.978 103 A HA -0.099 4.224 4.320 0.006 0.000 0.220 103 A C 2.154 179.829 177.584 0.151 0.000 1.170 103 A CA 1.646 53.719 52.037 0.060 0.000 0.636 103 A CB -0.799 18.207 19.000 0.009 0.000 0.810 103 A HN 0.992 nan 8.150 nan 0.000 0.448 104 E N -0.739 119.513 120.200 0.087 0.000 2.072 104 E HA -0.036 4.317 4.350 0.006 0.000 0.190 104 E C 2.058 178.689 176.600 0.052 0.000 0.982 104 E CA 0.881 57.322 56.400 0.069 0.000 0.803 104 E CB -0.844 28.881 29.700 0.042 0.000 0.755 104 E HN 0.393 nan 8.360 nan 0.000 0.453 105 G N 1.277 110.103 108.800 0.044 0.000 2.469 105 G HA2 -0.300 3.664 3.960 0.006 0.000 0.220 105 G HA3 -0.300 3.664 3.960 0.006 0.000 0.220 105 G C 1.644 176.572 174.900 0.047 0.000 1.136 105 G CA 1.117 46.239 45.100 0.037 0.000 0.759 105 G HN 0.386 nan 8.290 nan 0.000 0.562 106 C N -0.489 118.855 119.300 0.073 0.000 2.457 106 C HA 0.135 4.599 4.460 0.006 0.000 0.278 106 C C 2.685 177.707 174.990 0.054 0.000 1.309 106 C CA 1.030 60.101 59.018 0.089 0.000 1.735 106 C CB -0.492 27.337 27.740 0.148 0.000 1.992 106 C HN 0.471 nan 8.230 nan 0.000 0.493 107 M N 0.879 120.485 119.600 0.010 0.000 2.296 107 M HA -0.049 4.435 4.480 0.006 0.000 0.265 107 M C 2.233 178.522 176.300 -0.019 0.000 1.064 107 M CA 1.432 56.668 55.300 -0.107 0.000 1.109 107 M CB -0.728 31.780 32.600 -0.154 0.000 1.396 107 M HN 0.258 nan 8.290 nan 0.000 0.430 108 R N -0.559 119.945 120.500 0.006 0.000 2.075 108 R HA -0.070 4.273 4.340 0.006 0.000 0.232 108 R C 2.163 178.472 176.300 0.016 0.000 1.126 108 R CA 1.786 57.892 56.100 0.009 0.000 0.963 108 R CB -0.618 29.690 30.300 0.013 0.000 0.858 108 R HN 0.413 nan 8.270 nan 0.000 0.435 109 I N 0.333 120.921 120.570 0.031 0.000 2.252 109 I HA -0.237 3.937 4.170 0.006 0.000 0.245 109 I C 2.340 178.495 176.117 0.065 0.000 1.102 109 I CA 0.928 62.253 61.300 0.042 0.000 1.385 109 I CB -0.282 37.747 38.000 0.049 0.000 1.064 109 I HN -0.055 nan 8.210 nan 0.000 0.414 110 V N 1.009 120.981 119.914 0.096 0.000 2.282 110 V HA -0.331 3.792 4.120 0.006 0.000 0.249 110 V C 2.388 178.529 176.094 0.079 0.000 1.057 110 V CA 2.159 64.565 62.300 0.178 0.000 1.032 110 V CB -0.680 31.291 31.823 0.248 0.000 0.645 110 V HN 0.453 nan 8.190 nan 0.000 0.447 111 E N -0.567 119.645 120.200 0.020 0.000 2.031 111 E HA -0.202 4.152 4.350 0.006 0.000 0.193 111 E C 2.384 178.936 176.600 -0.080 0.000 0.994 111 E CA 1.220 57.596 56.400 -0.040 0.000 0.800 111 E CB -0.203 29.480 29.700 -0.028 0.000 0.752 111 E HN 0.526 nan 8.360 nan 0.000 0.447 112 E N 0.663 120.833 120.200 -0.049 0.000 2.086 112 E HA -0.281 4.073 4.350 0.006 0.000 0.200 112 E C 2.059 178.598 176.600 -0.101 0.000 1.012 112 E CA 1.388 57.753 56.400 -0.058 0.000 0.812 112 E CB -0.201 29.483 29.700 -0.027 0.000 0.743 112 E HN 0.391 nan 8.360 nan 0.000 0.453 113 E N 0.632 120.771 120.200 -0.102 0.000 2.077 113 E HA -0.157 4.197 4.350 0.006 0.000 0.193 113 E C 2.275 178.586 176.600 -0.481 0.000 0.989 113 E CA 0.956 57.257 56.400 -0.165 0.000 0.800 113 E CB -0.188 29.494 29.700 -0.029 0.000 0.746 113 E HN 0.216 nan 8.360 nan 0.000 0.452 114 I N 0.992 121.178 120.570 -0.641 0.000 2.208 114 I HA -0.315 3.859 4.170 0.006 0.000 0.245 114 I C 2.467 178.270 176.117 -0.523 0.000 1.097 114 I CA 1.412 62.124 61.300 -0.980 0.000 1.363 114 I CB -0.337 37.316 38.000 -0.578 0.000 1.051 114 I HN 0.109 nan 8.210 nan 0.000 0.413 115 K N 0.617 120.844 120.400 -0.288 0.000 1.991 115 K HA -0.143 4.181 4.320 0.006 0.000 0.212 115 K C 2.005 178.529 176.600 -0.126 0.000 1.049 115 K CA 1.480 57.670 56.287 -0.161 0.000 0.932 115 K CB -0.455 31.980 32.500 -0.108 0.000 0.717 115 K HN 0.110 nan 8.250 nan 0.000 0.441 116 V N 0.254 120.095 119.914 -0.122 0.000 2.794 116 V HA -0.220 3.903 4.120 0.006 0.000 0.260 116 V C 1.743 177.827 176.094 -0.016 0.000 1.103 116 V CA 1.920 64.184 62.300 -0.061 0.000 1.125 116 V CB -1.073 30.723 31.823 -0.044 0.000 0.702 116 V HN 0.774 nan 8.190 nan 0.000 0.494 117 G N 0.459 109.245 108.800 -0.024 0.000 2.299 117 G HA2 -0.305 3.659 3.960 0.006 0.000 0.237 117 G HA3 -0.305 3.659 3.960 0.006 0.000 0.237 117 G C 0.344 175.424 174.900 0.300 0.000 1.027 117 G CA 0.512 45.683 45.100 0.118 0.000 0.619 117 G HN 0.746 nan 8.290 nan 0.000 0.513 118 K N -0.323 120.230 120.400 0.256 0.000 2.378 118 K HA 0.796 5.120 4.320 0.006 0.000 0.244 118 K C -0.421 176.417 176.600 0.397 0.000 1.039 118 K CA -1.257 55.212 56.287 0.304 0.000 0.863 118 K CB 1.481 34.084 32.500 0.171 0.000 1.326 118 K HN 0.132 nan 8.250 nan 0.000 0.460 119 R N 1.254 121.947 120.500 0.321 0.000 2.216 119 R HA 0.244 4.587 4.340 0.006 0.000 0.332 119 R C 0.370 176.847 176.300 0.296 0.000 1.056 119 R CA -0.138 56.161 56.100 0.331 0.000 0.901 119 R CB 0.392 30.843 30.300 0.251 0.000 1.039 119 R HN 0.570 nan 8.270 nan 0.000 0.456 120 L N 2.169 123.570 121.223 0.297 0.000 2.537 120 L HA 0.201 4.545 4.340 0.006 0.000 0.224 120 L C 0.131 177.201 176.870 0.333 0.000 1.065 120 L CA 0.131 55.178 54.840 0.346 0.000 0.860 120 L CB 0.633 42.822 42.059 0.218 0.000 1.086 120 L HN 0.263 nan 8.230 nan 0.000 0.482 121 V N 1.365 121.437 119.914 0.264 0.000 2.364 121 V HA 0.243 4.367 4.120 0.006 0.000 0.272 121 V C -0.230 175.980 176.094 0.192 0.000 1.036 121 V CA -0.318 62.102 62.300 0.199 0.000 0.880 121 V CB 1.183 33.089 31.823 0.139 0.000 0.991 121 V HN 0.217 nan 8.190 nan 0.000 0.460 122 Q N 4.097 123.987 119.800 0.149 0.000 2.333 122 Q HA 0.643 4.987 4.340 0.006 0.000 0.267 122 Q C -1.543 174.307 176.000 -0.250 0.000 1.012 122 Q CA -0.551 55.302 55.803 0.083 0.000 0.824 122 Q CB 2.262 31.182 28.738 0.304 0.000 1.290 122 Q HN 0.574 nan 8.270 nan 0.000 0.449 123 V N 2.619 122.362 119.914 -0.284 0.000 2.481 123 V HA 0.411 4.535 4.120 0.006 0.000 0.286 123 V C 0.887 176.581 176.094 -0.666 0.000 1.042 123 V CA -0.364 61.582 62.300 -0.591 0.000 0.928 123 V CB 1.560 33.038 31.823 -0.575 0.000 0.986 123 V HN 0.966 nan 8.190 nan 0.000 0.462 124 G N 3.580 111.839 108.800 -0.900 0.000 3.284 124 G HA2 0.178 4.141 3.960 0.006 0.000 0.251 124 G HA3 0.178 4.141 3.960 0.006 0.000 0.251 124 G C -0.204 174.625 174.900 -0.117 0.000 0.913 124 G CA -0.091 44.758 45.100 -0.419 0.000 1.947 124 G HN 0.446 nan 8.290 nan 0.000 0.635 125 F N 2.234 122.210 119.950 0.045 0.000 2.499 125 F HA 0.190 4.719 4.527 0.004 0.000 0.353 125 F C 1.785 177.612 175.800 0.045 0.000 1.196 125 F CA -1.715 56.307 58.000 0.037 0.000 1.244 125 F CB 0.940 39.894 39.000 -0.076 0.000 1.577 125 F HN 0.322 nan 8.300 nan 0.000 0.614 126 M N 0.565 120.341 119.600 0.293 0.000 2.374 126 M HA -0.069 4.415 4.480 0.006 0.000 0.264 126 M C 1.602 177.921 176.300 0.032 0.000 1.067 126 M CA 1.417 56.869 55.300 0.253 0.000 1.103 126 M CB -0.911 31.789 32.600 0.166 0.000 1.402 126 M HN 0.399 nan 8.290 nan 0.000 0.444 127 R N 0.987 121.357 120.500 -0.215 0.000 2.170 127 R HA -0.080 4.263 4.340 0.006 0.000 0.242 127 R C 2.231 178.376 176.300 -0.259 0.000 1.145 127 R CA 1.614 57.483 56.100 -0.386 0.000 0.984 127 R CB -0.477 29.442 30.300 -0.634 0.000 0.869 127 R HN 0.578 nan 8.270 nan 0.000 0.455 128 R N -0.600 119.650 120.500 -0.418 0.000 2.285 128 R HA -0.124 4.220 4.340 0.006 0.000 0.213 128 R C 0.799 176.770 176.300 -0.549 0.000 1.068 128 R CA 0.982 56.608 56.100 -0.791 0.000 1.004 128 R CB 0.030 29.501 30.300 -1.382 0.000 0.873 128 R HN 0.345 nan 8.270 nan 0.000 0.467 129 Y N -0.057 120.206 120.300 -0.062 0.000 2.458 129 Y HA 0.121 4.675 4.550 0.006 0.000 0.256 129 Y C 0.576 176.551 175.900 0.125 0.000 1.159 129 Y CA -0.721 57.403 58.100 0.039 0.000 1.261 129 Y CB 0.256 38.736 38.460 0.033 0.000 1.119 129 Y HN -0.056 nan 8.280 nan 0.000 0.524 130 D N 0.472 121.055 120.400 0.304 0.000 2.351 130 D HA -0.021 4.623 4.640 0.006 0.000 0.251 130 D C 1.231 177.709 176.300 0.297 0.000 1.137 130 D CA 0.568 54.789 54.000 0.369 0.000 0.879 130 D CB 1.550 42.722 40.800 0.620 0.000 1.181 130 D HN 0.303 nan 8.370 nan 0.000 0.448 131 S N 2.715 118.538 115.700 0.206 0.000 2.383 131 S HA -0.153 4.321 4.470 0.006 0.000 0.229 131 S C 1.992 176.666 174.600 0.124 0.000 1.030 131 S CA 1.109 59.398 58.200 0.147 0.000 1.002 131 S CB -0.588 62.669 63.200 0.095 0.000 0.829 131 S HN 0.619 nan 8.310 nan 0.000 0.467 132 G N 0.613 109.474 108.800 0.101 0.000 2.480 132 G HA2 -0.173 3.791 3.960 0.006 0.000 0.216 132 G HA3 -0.173 3.791 3.960 0.006 0.000 0.216 132 G C 1.218 176.132 174.900 0.023 0.000 1.200 132 G CA 1.006 46.108 45.100 0.004 0.000 0.782 132 G HN 0.576 nan 8.290 nan 0.000 0.554 133 Y N 0.452 120.850 120.300 0.163 0.000 2.224 133 Y HA -0.066 4.489 4.550 0.007 0.000 0.289 133 Y C 3.076 179.099 175.900 0.205 0.000 1.146 133 Y CA 0.796 59.013 58.100 0.196 0.000 1.182 133 Y CB -0.494 38.127 38.460 0.268 0.000 0.983 133 Y HN 0.040 nan 8.280 nan 0.000 0.524 134 V N -0.115 120.013 119.914 0.357 0.000 2.343 134 V HA -0.346 3.777 4.120 0.006 0.000 0.247 134 V C 2.113 178.289 176.094 0.136 0.000 1.051 134 V CA 2.036 64.499 62.300 0.271 0.000 1.036 134 V CB -0.624 31.333 31.823 0.224 0.000 0.654 134 V HN 0.441 nan 8.190 nan 0.000 0.451 135 Q N -0.635 119.223 119.800 0.098 0.000 2.084 135 Q HA -0.161 4.183 4.340 0.006 0.000 0.202 135 Q C 2.313 178.318 176.000 0.009 0.000 0.978 135 Q CA 1.542 57.369 55.803 0.039 0.000 0.844 135 Q CB -0.226 28.524 28.738 0.021 0.000 0.898 135 Q HN 0.553 nan 8.270 nan 0.000 0.426 136 L N 0.462 121.695 121.223 0.016 0.000 2.017 136 L HA -0.240 4.104 4.340 0.006 0.000 0.208 136 L C 2.474 179.305 176.870 -0.064 0.000 1.073 136 L CA 1.266 56.098 54.840 -0.013 0.000 0.745 136 L CB -0.389 41.681 42.059 0.018 0.000 0.894 136 L HN 0.130 nan 8.230 nan 0.000 0.432 137 K N 0.759 121.101 120.400 -0.096 0.000 2.032 137 K HA -0.264 4.060 4.320 0.006 0.000 0.209 137 K C 1.950 178.441 176.600 -0.182 0.000 1.048 137 K CA 1.861 57.990 56.287 -0.264 0.000 0.927 137 K CB -0.158 32.070 32.500 -0.453 0.000 0.712 137 K HN 0.236 nan 8.250 nan 0.000 0.441 138 E N -0.142 120.001 120.200 -0.094 0.000 2.085 138 E HA -0.196 4.158 4.350 0.006 0.000 0.194 138 E C 1.690 178.233 176.600 -0.095 0.000 0.994 138 E CA 1.762 58.117 56.400 -0.075 0.000 0.801 138 E CB -0.442 29.242 29.700 -0.026 0.000 0.743 138 E HN 0.369 nan 8.360 nan 0.000 0.453 139 A N 0.448 123.221 122.820 -0.078 0.000 1.898 139 A HA -0.071 4.252 4.320 0.006 0.000 0.216 139 A C 2.291 179.814 177.584 -0.102 0.000 1.181 139 A CA 1.298 53.291 52.037 -0.073 0.000 0.620 139 A CB -0.656 18.316 19.000 -0.047 0.000 0.819 139 A HN 0.349 nan 8.150 nan 0.000 0.442 140 L N -0.457 120.694 121.223 -0.119 0.000 2.046 140 L HA -0.179 4.165 4.340 0.006 0.000 0.208 140 L C 1.883 178.628 176.870 -0.208 0.000 1.077 140 L CA 1.369 56.129 54.840 -0.133 0.000 0.747 140 L CB -0.580 41.393 42.059 -0.144 0.000 0.896 140 L HN 0.276 nan 8.230 nan 0.000 0.432 141 D N -0.348 119.907 120.400 -0.241 0.000 2.219 141 D HA -0.140 4.504 4.640 0.006 0.000 0.205 141 D C 1.674 177.661 176.300 -0.521 0.000 0.970 141 D CA 0.894 54.708 54.000 -0.311 0.000 0.851 141 D CB -0.184 40.488 40.800 -0.213 0.000 0.943 141 D HN 0.254 nan 8.370 nan 0.000 0.488 142 N N 0.213 118.681 118.700 -0.385 0.000 2.336 142 N HA -0.060 4.684 4.740 0.006 0.000 0.189 142 N C -0.302 175.033 175.510 -0.292 0.000 1.113 142 N CA 0.191 53.033 53.050 -0.347 0.000 0.858 142 N CB 0.258 38.663 38.487 -0.136 0.000 0.970 142 N HN 0.281 nan 8.380 nan 0.000 0.471 143 H N -2.082 116.971 119.070 -0.029 0.000 2.992 143 H HA -0.117 4.442 4.556 0.006 0.000 0.266 143 H C 1.528 176.844 175.328 -0.020 0.000 1.200 143 H CA 0.379 56.413 56.048 -0.025 0.000 1.135 143 H CB -1.942 27.808 29.762 -0.020 0.000 1.282 143 H HN 0.015 nan 8.280 nan 0.000 0.351 144 V N 1.203 121.137 119.914 0.032 0.000 2.380 144 V HA -0.234 3.889 4.120 0.006 0.000 0.251 144 V C 2.405 178.514 176.094 0.025 0.000 1.063 144 V CA 2.513 64.825 62.300 0.021 0.000 1.055 144 V CB -0.325 31.494 31.823 -0.007 0.000 0.657 144 V HN 0.677 nan 8.190 nan 0.000 0.455 145 I N -2.968 117.616 120.570 0.023 0.000 3.936 145 I HA 0.637 4.811 4.170 0.006 0.000 0.330 145 I C 0.936 177.068 176.117 0.026 0.000 1.509 145 I CA 0.330 61.642 61.300 0.019 0.000 1.126 145 I CB -0.089 37.916 38.000 0.008 0.000 1.115 145 I HN 0.285 nan 8.210 nan 0.000 0.424 146 G N 2.313 111.141 108.800 0.047 0.000 2.552 146 G HA2 -0.243 3.720 3.960 0.006 0.000 0.265 146 G HA3 -0.243 3.720 3.960 0.006 0.000 0.265 146 G C -0.351 174.571 174.900 0.037 0.000 1.234 146 G CA -0.028 45.098 45.100 0.042 0.000 0.944 146 G HN 0.500 nan 8.290 nan 0.000 0.568 147 E N 2.296 122.507 120.200 0.019 0.000 2.257 147 E HA 0.337 4.691 4.350 0.006 0.000 0.278 147 E C -2.088 174.515 176.600 0.005 0.000 1.049 147 E CA -1.371 55.036 56.400 0.013 0.000 0.876 147 E CB 0.816 30.519 29.700 0.005 0.000 1.035 147 E HN 0.170 nan 8.360 nan 0.000 0.419 148 P HA -0.012 nan 4.420 nan 0.000 0.265 148 P C 0.214 177.508 177.300 -0.010 0.000 1.193 148 P CA 0.453 63.547 63.100 -0.010 0.000 0.765 148 P CB 0.556 32.246 31.700 -0.016 0.000 0.823 149 L N 1.522 122.735 121.223 -0.017 0.000 2.663 149 L HA 0.344 4.688 4.340 0.006 0.000 0.218 149 L C 0.834 177.683 176.870 -0.035 0.000 1.043 149 L CA 0.466 55.297 54.840 -0.015 0.000 0.876 149 L CB -0.008 42.048 42.059 -0.005 0.000 1.263 149 L HN 0.316 nan 8.230 nan 0.000 0.486 150 M N 0.067 119.624 119.600 -0.072 0.000 2.550 150 M HA 0.520 5.004 4.480 0.006 0.000 0.292 150 M C -1.519 174.628 176.300 -0.255 0.000 1.221 150 M CA -0.243 54.959 55.300 -0.163 0.000 0.873 150 M CB 3.639 36.126 32.600 -0.188 0.000 1.727 150 M HN -0.142 nan 8.290 nan 0.000 0.459 151 I N 1.690 122.058 120.570 -0.335 0.000 2.534 151 I HA 0.372 4.546 4.170 0.006 0.000 0.288 151 I C -1.168 174.723 176.117 -0.376 0.000 1.077 151 I CA -0.792 60.341 61.300 -0.279 0.000 1.051 151 I CB 1.814 39.769 38.000 -0.075 0.000 1.234 151 I HN 0.616 nan 8.210 nan 0.000 0.425 152 H N 5.185 124.277 119.070 0.035 0.000 2.587 152 H HA 0.495 5.055 4.556 0.006 0.000 0.325 152 H C -0.681 174.673 175.328 0.043 0.000 1.012 152 H CA -0.636 55.432 56.048 0.032 0.000 1.213 152 H CB 1.868 31.643 29.762 0.022 0.000 1.431 152 H HN 0.745 nan 8.280 nan 0.000 0.492 153 C N 1.431 120.820 119.300 0.148 0.000 2.994 153 C HA 0.998 5.462 4.460 0.006 0.000 0.304 153 C C -0.266 174.795 174.990 0.118 0.000 1.273 153 C CA -0.828 58.265 59.018 0.125 0.000 1.537 153 C CB 0.999 28.816 27.740 0.128 0.000 2.001 153 C HN 0.970 nan 8.230 nan 0.000 0.471 154 A N 0.649 123.535 122.820 0.111 0.000 2.449 154 A HA 0.809 5.133 4.320 0.006 0.000 0.302 154 A C -1.379 176.278 177.584 0.122 0.000 1.048 154 A CA -0.273 51.834 52.037 0.118 0.000 0.708 154 A CB 1.014 20.077 19.000 0.105 0.000 1.274 154 A HN 1.234 nan 8.150 nan 0.000 0.410 155 H N 1.568 120.661 119.070 0.038 0.000 2.860 155 H HA 0.580 5.140 4.556 0.007 0.000 0.312 155 H C -0.349 174.950 175.328 -0.049 0.000 0.995 155 H CA -0.512 55.529 56.048 -0.012 0.000 1.311 155 H CB 0.493 30.282 29.762 0.045 0.000 1.478 155 H HN 0.692 nan 8.280 nan 0.000 0.508 156 R N 3.520 124.031 120.500 0.019 0.000 2.778 156 R HA 0.367 4.711 4.340 0.006 0.000 0.277 156 R C -1.095 175.100 176.300 -0.176 0.000 0.977 156 R CA -1.148 54.907 56.100 -0.074 0.000 0.950 156 R CB 2.144 32.364 30.300 -0.134 0.000 1.165 156 R HN 0.592 nan 8.270 nan 0.000 0.474 157 N N 0.740 119.347 118.700 -0.156 0.000 2.324 157 N HA 0.277 5.021 4.740 0.006 0.000 0.285 157 N C -2.412 172.997 175.510 -0.168 0.000 1.076 157 N CA -1.470 51.583 53.050 0.006 0.000 0.864 157 N CB 2.419 40.981 38.487 0.126 0.000 1.632 157 N HN 0.081 nan 8.380 nan 0.000 0.478 158 P HA -0.054 nan 4.420 nan 0.000 0.214 158 P C -0.213 176.995 177.300 -0.154 0.000 1.163 158 P CA 1.293 64.298 63.100 -0.158 0.000 0.889 158 P CB 0.183 31.850 31.700 -0.055 0.000 0.790 159 T N -2.793 111.703 114.554 -0.095 0.000 2.786 159 T HA 0.476 4.830 4.350 0.006 0.000 0.316 159 T C -1.581 173.070 174.700 -0.082 0.000 1.503 159 T CA -0.676 61.370 62.100 -0.091 0.000 1.019 159 T CB 0.757 69.597 68.868 -0.046 0.000 1.415 159 T HN -0.166 nan 8.240 nan 0.000 0.496 160 V N 0.113 119.972 119.914 -0.092 0.000 3.164 160 V HA 1.085 5.208 4.120 0.006 0.000 0.313 160 V C 0.650 176.764 176.094 0.034 0.000 1.188 160 V CA -0.311 61.947 62.300 -0.070 0.000 1.058 160 V CB 1.233 32.907 31.823 -0.248 0.000 1.110 160 V HN 1.134 nan 8.190 nan 0.000 0.453 161 G N -0.525 108.337 108.800 0.104 0.000 2.535 161 G HA2 0.397 4.361 3.960 0.006 0.000 0.303 161 G HA3 0.397 4.361 3.960 0.006 0.000 0.303 161 G C 0.046 175.054 174.900 0.180 0.000 1.237 161 G CA 0.022 45.199 45.100 0.128 0.000 0.986 161 G HN 0.793 nan 8.290 nan 0.000 0.494 162 D N 0.087 120.586 120.400 0.166 0.000 2.263 162 D HA -0.149 4.495 4.640 0.006 0.000 0.208 162 D C 2.044 178.469 176.300 0.207 0.000 0.971 162 D CA 1.071 55.199 54.000 0.213 0.000 0.867 162 D CB 0.051 40.926 40.800 0.125 0.000 0.929 162 D HN 0.579 nan 8.370 nan 0.000 0.492 163 N N 0.129 118.930 118.700 0.169 0.000 2.457 163 N HA -0.188 4.555 4.740 0.006 0.000 0.180 163 N C 0.579 176.192 175.510 0.171 0.000 1.050 163 N CA -0.043 53.082 53.050 0.125 0.000 0.906 163 N CB -0.545 38.010 38.487 0.113 0.000 0.968 163 N HN 0.219 nan 8.380 nan 0.000 0.445 164 Y N 3.053 123.438 120.300 0.142 0.000 2.496 164 Y HA 0.057 4.612 4.550 0.008 0.000 0.334 164 Y C 0.771 176.783 175.900 0.185 0.000 1.080 164 Y CA -0.094 58.080 58.100 0.123 0.000 1.355 164 Y CB 0.442 38.952 38.460 0.082 0.000 1.193 164 Y HN 0.057 nan 8.280 nan 0.000 0.523 165 T N 0.523 115.013 114.554 -0.107 0.000 2.950 165 T HA 0.214 4.568 4.350 0.006 0.000 0.288 165 T C 1.060 175.738 174.700 -0.036 0.000 1.035 165 T CA -0.433 61.691 62.100 0.039 0.000 1.028 165 T CB 1.597 70.456 68.868 -0.014 0.000 1.109 165 T HN 0.596 nan 8.240 nan 0.000 0.514 166 T N 1.481 116.074 114.554 0.066 0.000 2.653 166 T HA -0.181 4.173 4.350 0.006 0.000 0.268 166 T C 1.689 176.412 174.700 0.039 0.000 1.035 166 T CA 2.227 64.378 62.100 0.084 0.000 1.154 166 T CB -0.629 68.284 68.868 0.074 0.000 0.862 166 T HN 0.923 nan 8.240 nan 0.000 0.441 167 D N 0.640 121.027 120.400 -0.021 0.000 2.269 167 D HA -0.063 4.581 4.640 0.006 0.000 0.208 167 D C 1.917 178.152 176.300 -0.109 0.000 0.963 167 D CA 0.638 54.613 54.000 -0.042 0.000 0.864 167 D CB -0.466 40.308 40.800 -0.044 0.000 0.936 167 D HN 0.390 nan 8.370 nan 0.000 0.505 168 M N 0.528 119.985 119.600 -0.237 0.000 2.446 168 M HA -0.032 4.452 4.480 0.006 0.000 0.263 168 M C 2.279 178.417 176.300 -0.269 0.000 1.066 168 M CA 1.161 56.226 55.300 -0.392 0.000 1.087 168 M CB -0.093 32.007 32.600 -0.833 0.000 1.406 168 M HN 0.132 nan 8.290 nan 0.000 0.459 169 A N -0.012 122.762 122.820 -0.077 0.000 2.014 169 A HA -0.052 4.272 4.320 0.006 0.000 0.218 169 A C 2.023 179.625 177.584 0.030 0.000 1.163 169 A CA 1.662 53.782 52.037 0.138 0.000 0.652 169 A CB -0.562 18.561 19.000 0.205 0.000 0.808 169 A HN 0.439 nan 8.150 nan 0.000 0.449 170 V N -4.477 115.426 119.914 -0.018 0.000 3.431 170 V HA 0.118 4.242 4.120 0.006 0.000 0.253 170 V C 1.924 177.980 176.094 -0.063 0.000 1.184 170 V CA 0.870 63.143 62.300 -0.045 0.000 1.104 170 V CB -0.205 31.586 31.823 -0.053 0.000 0.799 170 V HN 0.091 nan 8.190 nan 0.000 0.462 171 V N 1.129 121.002 119.914 -0.068 0.000 2.331 171 V HA -0.022 4.102 4.120 0.006 0.000 0.242 171 V C 2.254 178.311 176.094 -0.061 0.000 1.034 171 V CA 2.417 64.676 62.300 -0.069 0.000 1.027 171 V CB -0.265 31.512 31.823 -0.077 0.000 0.667 171 V HN 0.492 nan 8.190 nan 0.000 0.457 172 D N -1.242 119.122 120.400 -0.060 0.000 2.338 172 D HA 0.020 4.663 4.640 0.006 0.000 0.208 172 D C 2.021 178.337 176.300 0.026 0.000 0.997 172 D CA 1.016 55.003 54.000 -0.021 0.000 0.880 172 D CB 0.484 41.270 40.800 -0.024 0.000 0.980 172 D HN 0.362 nan 8.370 nan 0.000 0.509 173 T N 0.680 115.240 114.554 0.010 0.000 3.082 173 T HA 0.037 4.390 4.350 0.006 0.000 0.235 173 T C 1.679 176.343 174.700 -0.060 0.000 0.991 173 T CA -0.110 61.954 62.100 -0.061 0.000 1.220 173 T CB -0.115 68.676 68.868 -0.128 0.000 0.909 173 T HN -0.058 nan 8.240 nan 0.000 0.424 174 L N 2.354 123.544 121.223 -0.055 0.000 2.456 174 L HA 0.124 4.468 4.340 0.006 0.000 0.224 174 L C 2.252 179.109 176.870 -0.022 0.000 1.148 174 L CA 0.789 55.625 54.840 -0.007 0.000 0.825 174 L CB -0.582 41.458 42.059 -0.032 0.000 0.937 174 L HN 0.114 nan 8.230 nan 0.000 0.450 175 V N -0.476 119.391 119.914 -0.078 0.000 2.332 175 V HA -0.341 3.783 4.120 0.006 0.000 0.248 175 V C 2.479 178.397 176.094 -0.293 0.000 1.055 175 V CA 2.212 64.400 62.300 -0.187 0.000 1.038 175 V CB -0.594 31.111 31.823 -0.196 0.000 0.651 175 V HN 0.665 nan 8.190 nan 0.000 0.450 176 H N -0.241 118.785 119.070 -0.074 0.000 2.353 176 H HA -0.147 4.413 4.556 0.008 0.000 0.300 176 H C 2.347 177.569 175.328 -0.176 0.000 1.090 176 H CA 2.047 58.007 56.048 -0.147 0.000 1.327 176 H CB -0.151 29.606 29.762 -0.008 0.000 1.383 176 H HN 0.506 nan 8.280 nan 0.000 0.508 177 E N 0.804 121.054 120.200 0.082 0.000 2.058 177 E HA -0.108 4.245 4.350 0.006 0.000 0.194 177 E C 2.428 179.028 176.600 0.001 0.000 0.997 177 E CA 0.719 57.151 56.400 0.053 0.000 0.801 177 E CB -0.263 29.503 29.700 0.109 0.000 0.746 177 E HN 0.394 nan 8.360 nan 0.000 0.450 178 I N 0.750 121.291 120.570 -0.049 0.000 2.208 178 I HA -0.301 3.873 4.170 0.006 0.000 0.245 178 I C 2.124 178.324 176.117 0.139 0.000 1.097 178 I CA 1.535 62.834 61.300 -0.003 0.000 1.363 178 I CB -0.239 37.693 38.000 -0.113 0.000 1.051 178 I HN 0.162 nan 8.210 nan 0.000 0.413 179 D N 0.435 120.727 120.400 -0.181 0.000 2.075 179 D HA -0.189 4.454 4.640 0.006 0.000 0.196 179 D C 2.203 178.333 176.300 -0.284 0.000 0.985 179 D CA 1.397 55.216 54.000 -0.302 0.000 0.834 179 D CB -0.134 40.040 40.800 -1.044 0.000 0.987 179 D HN 0.043 nan 8.370 nan 0.000 0.452 180 V N 0.312 120.075 119.914 -0.252 0.000 2.407 180 V HA -0.173 3.951 4.120 0.006 0.000 0.248 180 V C 2.359 178.463 176.094 0.017 0.000 1.055 180 V CA 1.362 63.574 62.300 -0.148 0.000 1.049 180 V CB -0.430 31.171 31.823 -0.369 0.000 0.662 180 V HN 0.325 nan 8.190 nan 0.000 0.455 181 L N 0.541 121.793 121.223 0.049 0.000 2.017 181 L HA -0.186 4.158 4.340 0.006 0.000 0.208 181 L C 2.690 179.608 176.870 0.081 0.000 1.073 181 L CA 2.280 57.195 54.840 0.125 0.000 0.745 181 L CB -1.216 40.972 42.059 0.215 0.000 0.894 181 L HN 0.625 nan 8.230 nan 0.000 0.432 182 H N -1.633 117.473 119.070 0.059 0.000 2.389 182 H HA -0.256 4.305 4.556 0.008 0.000 0.299 182 H C 2.119 177.448 175.328 0.001 0.000 1.081 182 H CA 1.437 57.409 56.048 -0.126 0.000 1.345 182 H CB -0.829 28.677 29.762 -0.425 0.000 1.393 182 H HN 0.488 nan 8.280 nan 0.000 0.520 183 W N 2.367 123.262 121.300 -0.675 0.000 2.335 183 W HA -0.156 4.507 4.660 0.005 0.000 0.311 183 W C 2.257 178.677 176.519 -0.164 0.000 1.213 183 W CA 1.641 58.757 57.345 -0.382 0.000 1.274 183 W CB -0.762 28.459 29.460 -0.398 0.000 1.148 183 W HN 0.130 nan 8.180 nan 0.000 0.498 184 L N 0.321 121.372 121.223 -0.286 0.000 1.994 184 L HA -0.219 4.125 4.340 0.006 0.000 0.208 184 L C 2.394 179.088 176.870 -0.294 0.000 1.071 184 L CA 2.026 56.610 54.840 -0.427 0.000 0.745 184 L CB -1.166 40.810 42.059 -0.139 0.000 0.892 184 L HN 0.093 nan 8.230 nan 0.000 0.431 185 V N -4.106 115.721 119.914 -0.146 0.000 3.649 185 V HA 0.172 4.296 4.120 0.006 0.000 0.275 185 V C 0.764 176.811 176.094 -0.079 0.000 1.281 185 V CA 0.304 62.547 62.300 -0.094 0.000 1.143 185 V CB -0.721 31.079 31.823 -0.037 0.000 0.892 185 V HN 0.712 nan 8.190 nan 0.000 0.441 186 N N 1.245 119.894 118.700 -0.086 0.000 2.708 186 N HA -0.197 4.547 4.740 0.006 0.000 0.255 186 N C -0.830 174.670 175.510 -0.016 0.000 1.046 186 N CA 1.224 54.253 53.050 -0.036 0.000 0.715 186 N CB -1.549 36.909 38.487 -0.049 0.000 0.895 186 N HN 0.870 nan 8.380 nan 0.000 0.545 187 D N -0.253 120.130 120.400 -0.029 0.000 2.661 187 D HA 0.323 4.967 4.640 0.006 0.000 0.228 187 D C -1.310 174.888 176.300 -0.170 0.000 1.210 187 D CA -0.403 53.559 54.000 -0.063 0.000 0.826 187 D CB 1.124 41.893 40.800 -0.051 0.000 1.542 187 D HN 0.145 nan 8.370 nan 0.000 0.447 188 D N 1.400 121.706 120.400 -0.157 0.000 2.175 188 D HA 0.191 4.834 4.640 0.006 0.000 0.248 188 D C 0.280 176.449 176.300 -0.218 0.000 1.047 188 D CA -0.138 53.711 54.000 -0.252 0.000 0.883 188 D CB 0.856 41.594 40.800 -0.103 0.000 1.180 188 D HN 0.268 nan 8.370 nan 0.000 0.438 189 Y N 0.772 121.034 120.300 -0.063 0.000 2.158 189 Y HA 0.087 4.640 4.550 0.004 0.000 0.365 189 Y C 1.834 177.704 175.900 -0.049 0.000 1.301 189 Y CA -0.016 58.050 58.100 -0.057 0.000 1.735 189 Y CB 0.475 38.884 38.460 -0.086 0.000 1.509 189 Y HN 0.561 nan 8.280 nan 0.000 0.657 190 E N -1.369 118.921 120.200 0.151 0.000 2.349 190 E HA 0.124 4.478 4.350 0.006 0.000 0.230 190 E C -1.013 175.604 176.600 0.029 0.000 1.073 190 E CA 0.556 56.993 56.400 0.062 0.000 1.635 190 E CB 0.140 29.869 29.700 0.049 0.000 3.361 190 E HN 0.496 nan 8.360 nan 0.000 1.066 191 S N 0.507 116.218 115.700 0.018 0.000 2.546 191 S HA 0.676 5.150 4.470 0.006 0.000 0.274 191 S C -0.770 173.802 174.600 -0.047 0.000 1.121 191 S CA -0.340 57.851 58.200 -0.015 0.000 0.887 191 S CB 2.039 65.234 63.200 -0.008 0.000 1.094 191 S HN 0.551 nan 8.310 nan 0.000 0.474 192 V N -0.572 119.303 119.914 -0.065 0.000 2.577 192 V HA 0.730 4.853 4.120 0.006 0.000 0.303 192 V C -0.832 175.217 176.094 -0.075 0.000 1.042 192 V CA -0.529 61.716 62.300 -0.092 0.000 0.872 192 V CB 1.284 33.031 31.823 -0.127 0.000 0.998 192 V HN 1.092 nan 8.190 nan 0.000 0.423 193 Q N 2.811 122.565 119.800 -0.078 0.000 2.342 193 Q HA 0.784 5.128 4.340 0.006 0.000 0.267 193 Q C -1.741 174.191 176.000 -0.113 0.000 1.038 193 Q CA -0.744 55.014 55.803 -0.076 0.000 0.832 193 Q CB 2.528 31.232 28.738 -0.057 0.000 1.323 193 Q HN 0.830 nan 8.270 nan 0.000 0.448 194 V N 5.337 125.166 119.914 -0.141 0.000 2.459 194 V HA 0.503 4.627 4.120 0.006 0.000 0.295 194 V C -0.406 175.502 176.094 -0.310 0.000 1.029 194 V CA -0.552 61.593 62.300 -0.258 0.000 0.874 194 V CB 1.612 33.243 31.823 -0.320 0.000 0.985 194 V HN 0.696 nan 8.190 nan 0.000 0.438 195 I N 4.856 125.220 120.570 -0.344 0.000 2.418 195 I HA 0.407 4.581 4.170 0.006 0.000 0.287 195 I C -1.316 174.625 176.117 -0.293 0.000 1.008 195 I CA -0.617 60.539 61.300 -0.239 0.000 1.104 195 I CB 1.760 39.692 38.000 -0.112 0.000 1.264 195 I HN 0.498 nan 8.210 nan 0.000 0.438 196 Y N 6.566 126.854 120.300 -0.020 0.000 2.454 196 Y HA 0.388 4.941 4.550 0.005 0.000 0.345 196 Y C -1.905 173.975 175.900 -0.034 0.000 0.970 196 Y CA -2.178 55.907 58.100 -0.025 0.000 1.204 196 Y CB 0.146 38.594 38.460 -0.020 0.000 1.122 196 Y HN 0.392 nan 8.280 nan 0.000 0.514 197 P HA 0.065 nan 4.420 nan 0.000 0.273 197 P C -0.535 176.775 177.300 0.017 0.000 1.250 197 P CA -0.936 62.173 63.100 0.016 0.000 0.793 197 P CB 0.641 32.316 31.700 -0.041 0.000 1.011 198 K N 1.224 121.618 120.400 -0.009 0.000 2.513 198 K HA -0.142 4.182 4.320 0.006 0.000 0.275 198 K C 0.276 176.855 176.600 -0.035 0.000 1.025 198 K CA 0.370 56.647 56.287 -0.018 0.000 1.125 198 K CB 0.054 32.540 32.500 -0.023 0.000 0.843 198 K HN 0.295 nan 8.250 nan 0.000 0.486 199 K N 3.248 123.634 120.400 -0.023 0.000 2.401 199 K HA -0.022 4.302 4.320 0.006 0.000 0.278 199 K C -0.317 176.267 176.600 -0.025 0.000 1.018 199 K CA -0.194 56.077 56.287 -0.026 0.000 0.981 199 K CB 0.828 33.315 32.500 -0.023 0.000 0.933 199 K HN 0.576 nan 8.250 nan 0.000 0.477 200 S N 2.625 118.310 115.700 -0.024 0.000 2.576 200 S HA 0.050 4.523 4.470 0.006 0.000 0.276 200 S C 0.959 175.590 174.600 0.051 0.000 1.339 200 S CA -0.311 57.904 58.200 0.024 0.000 1.039 200 S CB 0.734 64.004 63.200 0.117 0.000 0.902 200 S HN 0.775 nan 8.310 nan 0.000 0.516 201 K N 3.139 123.573 120.400 0.058 0.000 2.362 201 K HA -0.011 4.313 4.320 0.006 0.000 0.200 201 K C 0.701 177.332 176.600 0.052 0.000 1.046 201 K CA 1.114 57.428 56.287 0.046 0.000 0.952 201 K CB -0.246 32.279 32.500 0.042 0.000 0.753 201 K HN 0.447 nan 8.250 nan 0.000 0.466 202 N N 1.020 119.768 118.700 0.081 0.000 2.422 202 N HA 0.062 4.806 4.740 0.006 0.000 0.181 202 N C 0.091 175.628 175.510 0.044 0.000 1.080 202 N CA 0.524 53.611 53.050 0.062 0.000 0.893 202 N CB 0.409 38.937 38.487 0.068 0.000 0.973 202 N HN 0.325 nan 8.380 nan 0.000 0.456 203 A N 0.712 123.563 122.820 0.051 0.000 2.316 203 A HA 0.506 4.829 4.320 0.006 0.000 0.284 203 A C 0.267 177.833 177.584 -0.030 0.000 1.115 203 A CA -0.480 51.562 52.037 0.010 0.000 0.812 203 A CB 0.470 19.483 19.000 0.022 0.000 1.064 203 A HN 0.162 nan 8.150 nan 0.000 0.489 204 L N 2.437 123.608 121.223 -0.087 0.000 2.436 204 L HA 0.207 4.550 4.340 0.006 0.000 0.265 204 L C -1.279 175.505 176.870 -0.144 0.000 1.168 204 L CA -1.544 53.236 54.840 -0.099 0.000 0.815 204 L CB 0.900 42.898 42.059 -0.102 0.000 1.109 204 L HN 0.544 nan 8.230 nan 0.000 0.462 205 P HA -0.225 nan 4.420 nan 0.000 0.217 205 P C 1.044 178.337 177.300 -0.013 0.000 1.148 205 P CA 1.489 64.582 63.100 -0.011 0.000 0.834 205 P CB -0.138 31.586 31.700 0.040 0.000 0.783 206 H N -2.164 116.914 119.070 0.013 0.000 2.547 206 H HA 0.151 4.710 4.556 0.006 0.000 0.266 206 H C 0.335 175.670 175.328 0.011 0.000 0.988 206 H CA -0.118 55.933 56.048 0.006 0.000 1.147 206 H CB -0.229 29.539 29.762 0.010 0.000 1.365 206 H HN 0.102 nan 8.280 nan 0.000 0.589 207 L N 1.669 122.686 121.223 -0.342 0.000 2.317 207 L HA 0.335 4.679 4.340 0.006 0.000 0.281 207 L C -0.566 176.260 176.870 -0.074 0.000 1.024 207 L CA -0.840 53.889 54.840 -0.185 0.000 0.810 207 L CB 1.939 43.859 42.059 -0.231 0.000 1.240 207 L HN -0.075 nan 8.230 nan 0.000 0.427 208 K N 3.691 124.078 120.400 -0.022 0.000 2.250 208 K HA 0.352 4.676 4.320 0.006 0.000 0.280 208 K C -1.312 175.358 176.600 0.116 0.000 1.098 208 K CA -0.171 56.106 56.287 -0.017 0.000 0.916 208 K CB 0.343 32.739 32.500 -0.173 0.000 1.209 208 K HN 0.533 nan 8.250 nan 0.000 0.461 209 D N 3.941 124.392 120.400 0.085 0.000 2.890 209 D HA 0.294 4.938 4.640 0.006 0.000 0.233 209 D C -2.767 173.541 176.300 0.013 0.000 1.306 209 D CA -1.823 52.243 54.000 0.109 0.000 0.929 209 D CB 1.927 42.812 40.800 0.141 0.000 1.512 209 D HN 0.086 nan 8.370 nan 0.000 0.568 210 P HA 0.404 nan 4.420 nan 0.000 0.284 210 P C -1.148 176.183 177.300 0.052 0.000 1.292 210 P CA -0.563 62.505 63.100 -0.054 0.000 0.800 210 P CB 0.751 32.272 31.700 -0.298 0.000 1.188 211 Q N -0.521 119.300 119.800 0.036 0.000 2.389 211 Q HA 0.645 4.989 4.340 0.006 0.000 0.277 211 Q C -0.968 174.986 176.000 -0.076 0.000 1.082 211 Q CA -0.646 55.131 55.803 -0.043 0.000 0.810 211 Q CB 2.301 31.004 28.738 -0.058 0.000 1.374 211 Q HN 0.301 nan 8.270 nan 0.000 0.422 212 I N 1.537 122.022 120.570 -0.140 0.000 2.433 212 I HA 0.453 4.627 4.170 0.006 0.000 0.292 212 I C -0.833 175.204 176.117 -0.133 0.000 1.001 212 I CA -1.156 60.085 61.300 -0.098 0.000 1.119 212 I CB 1.999 39.955 38.000 -0.073 0.000 1.289 212 I HN 0.288 nan 8.210 nan 0.000 0.438 213 V N 7.023 126.883 119.914 -0.091 0.000 2.349 213 V HA 0.294 4.417 4.120 0.006 0.000 0.284 213 V C 0.016 176.062 176.094 -0.080 0.000 1.014 213 V CA -0.679 61.558 62.300 -0.105 0.000 0.826 213 V CB 1.632 33.392 31.823 -0.106 0.000 1.009 213 V HN 0.384 nan 8.190 nan 0.000 0.431 214 V N 6.511 126.379 119.914 -0.077 0.000 2.546 214 V HA 0.516 4.640 4.120 0.006 0.000 0.284 214 V C -0.025 176.025 176.094 -0.074 0.000 1.050 214 V CA -0.244 62.023 62.300 -0.056 0.000 0.981 214 V CB 1.549 33.349 31.823 -0.039 0.000 0.990 214 V HN 0.680 nan 8.190 nan 0.000 0.474 215 I N 3.783 124.314 120.570 -0.066 0.000 2.548 215 I HA 0.403 4.576 4.170 0.006 0.000 0.287 215 I C -0.493 175.618 176.117 -0.010 0.000 1.103 215 I CA -0.461 60.789 61.300 -0.084 0.000 1.049 215 I CB 2.221 40.099 38.000 -0.204 0.000 1.232 215 I HN 0.643 nan 8.210 nan 0.000 0.429 216 E N 4.406 124.616 120.200 0.016 0.000 2.175 216 E HA 0.415 4.768 4.350 0.006 0.000 0.278 216 E C -0.298 176.367 176.600 0.108 0.000 0.969 216 E CA -0.735 55.695 56.400 0.050 0.000 0.796 216 E CB 1.966 31.682 29.700 0.027 0.000 1.104 216 E HN 0.615 nan 8.360 nan 0.000 0.395 217 T N -0.539 114.085 114.554 0.117 0.000 2.847 217 T HA 0.212 4.565 4.350 0.006 0.000 0.279 217 T C 0.871 175.600 174.700 0.050 0.000 0.984 217 T CA -0.815 61.347 62.100 0.104 0.000 0.988 217 T CB 1.222 70.130 68.868 0.065 0.000 1.040 217 T HN 0.348 nan 8.240 nan 0.000 0.528 218 K N 0.248 120.665 120.400 0.028 0.000 2.439 218 K HA 0.057 4.380 4.320 0.006 0.000 0.197 218 K C 2.109 178.718 176.600 0.015 0.000 1.041 218 K CA 0.697 56.996 56.287 0.021 0.000 0.970 218 K CB -0.320 32.189 32.500 0.016 0.000 0.773 218 K HN 0.824 nan 8.250 nan 0.000 0.479 219 G N -0.069 108.738 108.800 0.013 0.000 2.683 219 G HA2 0.074 4.038 3.960 0.006 0.000 0.213 219 G HA3 0.074 4.038 3.960 0.006 0.000 0.213 219 G C 0.878 175.785 174.900 0.011 0.000 1.142 219 G CA 0.523 45.628 45.100 0.009 0.000 0.793 219 G HN 0.376 nan 8.290 nan 0.000 0.534 220 G N -0.330 108.480 108.800 0.016 0.000 2.175 220 G HA2 -0.203 3.761 3.960 0.006 0.000 0.182 220 G HA3 -0.203 3.761 3.960 0.006 0.000 0.182 220 G C 0.258 175.166 174.900 0.014 0.000 1.003 220 G CA -0.205 44.904 45.100 0.015 0.000 0.666 220 G HN 0.381 nan 8.290 nan 0.000 0.506 221 I N 1.691 122.273 120.570 0.018 0.000 2.533 221 I HA 0.323 4.497 4.170 0.006 0.000 0.284 221 I C 0.629 176.758 176.117 0.020 0.000 1.109 221 I CA -0.425 60.884 61.300 0.014 0.000 1.412 221 I CB 1.282 39.294 38.000 0.020 0.000 1.396 221 I HN -0.120 nan 8.210 nan 0.000 0.543 222 V N 8.035 127.948 119.914 -0.002 0.000 2.427 222 V HA 0.433 4.557 4.120 0.006 0.000 0.286 222 V C 0.067 176.142 176.094 -0.031 0.000 1.034 222 V CA -0.453 61.844 62.300 -0.005 0.000 0.893 222 V CB 1.633 33.455 31.823 -0.002 0.000 0.982 222 V HN 0.461 nan 8.190 nan 0.000 0.452 223 I N 5.636 126.196 120.570 -0.016 0.000 2.410 223 I HA 0.424 4.598 4.170 0.006 0.000 0.286 223 I C -0.342 175.766 176.117 -0.014 0.000 1.009 223 I CA -0.424 60.861 61.300 -0.025 0.000 1.111 223 I CB 1.543 39.544 38.000 0.003 0.000 1.262 223 I HN 0.718 nan 8.210 nan 0.000 0.443 224 N N 6.200 124.908 118.700 0.015 0.000 2.417 224 N HA 0.697 5.441 4.740 0.006 0.000 0.274 224 N C -1.030 174.514 175.510 0.057 0.000 0.987 224 N CA -0.655 52.419 53.050 0.040 0.000 0.912 224 N CB 2.681 41.214 38.487 0.076 0.000 1.177 224 N HN 0.505 nan 8.380 nan 0.000 0.490 225 A N 1.737 124.572 122.820 0.026 0.000 2.287 225 A HA 0.257 4.581 4.320 0.006 0.000 0.317 225 A C -0.156 177.452 177.584 0.040 0.000 1.220 225 A CA -0.763 51.301 52.037 0.044 0.000 0.835 225 A CB 0.996 20.013 19.000 0.028 0.000 1.180 225 A HN 0.796 nan 8.150 nan 0.000 0.500 226 E N 2.700 122.942 120.200 0.069 0.000 2.200 226 E HA 0.483 4.836 4.350 0.006 0.000 0.283 226 E C -1.461 175.203 176.600 0.106 0.000 1.015 226 E CA -0.438 56.004 56.400 0.070 0.000 0.819 226 E CB 0.614 30.362 29.700 0.080 0.000 1.081 226 E HN 0.466 nan 8.360 nan 0.000 0.397 227 I N 5.224 125.851 120.570 0.095 0.000 2.389 227 I HA 0.205 4.379 4.170 0.006 0.000 0.288 227 I C -1.204 175.028 176.117 0.191 0.000 0.999 227 I CA -0.672 60.702 61.300 0.123 0.000 1.129 227 I CB 1.225 39.270 38.000 0.074 0.000 1.288 227 I HN 0.418 nan 8.210 nan 0.000 0.444 228 Y N 7.185 127.497 120.300 0.020 0.000 2.344 228 Y HA 0.397 4.951 4.550 0.006 0.000 0.328 228 Y C 0.206 176.081 175.900 -0.043 0.000 1.067 228 Y CA -1.516 56.584 58.100 -0.000 0.000 1.247 228 Y CB 1.635 40.107 38.460 0.019 0.000 1.113 228 Y HN 0.378 nan 8.280 nan 0.000 0.465 229 V N 1.155 121.081 119.914 0.021 0.000 3.647 229 V HA 0.331 4.454 4.120 0.006 0.000 0.279 229 V C 0.053 175.990 176.094 -0.262 0.000 1.314 229 V CA 0.716 62.899 62.300 -0.195 0.000 1.125 229 V CB -0.028 31.560 31.823 -0.392 0.000 0.907 229 V HN 0.724 nan 8.190 nan 0.000 0.434 230 N N 0.608 119.122 118.700 -0.310 0.000 2.599 230 N HA 0.184 4.928 4.740 0.006 0.000 0.309 230 N C 1.071 176.165 175.510 -0.694 0.000 1.743 230 N CA 0.649 53.513 53.050 -0.310 0.000 0.918 230 N CB 1.039 39.502 38.487 -0.039 0.000 1.339 230 N HN 0.772 nan 8.380 nan 0.000 0.493 231 C N -0.417 118.225 119.300 -1.096 0.000 2.500 231 C HA 0.230 4.694 4.460 0.006 0.000 0.273 231 C C 1.753 176.499 174.990 -0.408 0.000 1.428 231 C CA 0.114 58.454 59.018 -1.131 0.000 1.766 231 C CB -0.716 26.429 27.740 -0.991 0.000 1.817 231 C HN 0.669 nan 8.230 nan 0.000 0.543 232 K N -0.516 119.690 120.400 -0.325 0.000 3.658 232 K HA -0.385 3.938 4.320 0.006 0.000 0.372 232 K C 1.196 177.748 176.600 -0.079 0.000 0.598 232 K CA 2.187 58.394 56.287 -0.134 0.000 1.635 232 K CB -2.055 30.428 32.500 -0.029 0.000 1.178 232 K HN 0.767 nan 8.250 nan 0.000 0.470 233 Y N -0.969 119.296 120.300 -0.060 0.000 2.263 233 Y HA 0.323 4.877 4.550 0.006 0.000 0.292 233 Y C 0.945 176.835 175.900 -0.017 0.000 1.130 233 Y CA 1.287 59.369 58.100 -0.030 0.000 1.179 233 Y CB -0.046 38.400 38.460 -0.024 0.000 0.998 233 Y HN 0.294 nan 8.280 nan 0.000 0.532 234 G N -1.263 107.247 108.800 -0.483 0.000 2.321 234 G HA2 0.206 4.169 3.960 0.006 0.000 0.296 234 G HA3 0.206 4.169 3.960 0.006 0.000 0.296 234 G C -2.379 172.359 174.900 -0.270 0.000 1.287 234 G CA -0.859 44.113 45.100 -0.213 0.000 0.846 234 G HN 0.241 nan 8.290 nan 0.000 0.508 235 Y N 1.463 121.677 120.300 -0.143 0.000 2.341 235 Y HA 0.649 5.203 4.550 0.006 0.000 0.340 235 Y C -0.921 174.956 175.900 -0.039 0.000 0.997 235 Y CA -0.419 57.637 58.100 -0.073 0.000 1.149 235 Y CB 1.747 40.229 38.460 0.036 0.000 1.171 235 Y HN 0.522 nan 8.280 nan 0.000 0.494 236 D N 6.004 126.090 120.400 -0.524 0.000 2.990 236 D HA 0.380 5.023 4.640 0.006 0.000 0.227 236 D C -1.723 174.367 176.300 -0.350 0.000 1.249 236 D CA -0.339 53.500 54.000 -0.269 0.000 0.891 236 D CB 1.514 42.320 40.800 0.010 0.000 1.647 236 D HN 0.401 nan 8.370 nan 0.000 0.530 237 I N 3.264 123.693 120.570 -0.235 0.000 2.439 237 I HA 0.313 4.487 4.170 0.006 0.000 0.285 237 I C -0.395 175.690 176.117 -0.053 0.000 1.021 237 I CA -0.677 60.522 61.300 -0.168 0.000 1.091 237 I CB 1.518 39.464 38.000 -0.091 0.000 1.242 237 I HN 0.289 nan 8.210 nan 0.000 0.439 238 Q N 4.328 124.124 119.800 -0.006 0.000 2.365 238 Q HA 0.540 4.883 4.340 0.006 0.000 0.269 238 Q C -0.984 175.043 176.000 0.045 0.000 1.061 238 Q CA -0.410 55.399 55.803 0.011 0.000 0.816 238 Q CB 3.335 32.088 28.738 0.026 0.000 1.325 238 Q HN 0.717 nan 8.270 nan 0.000 0.446 239 C N 1.744 121.056 119.300 0.021 0.000 2.705 239 C HA 0.456 4.920 4.460 0.006 0.000 0.369 239 C C -1.085 173.923 174.990 0.030 0.000 1.069 239 C CA -0.252 58.797 59.018 0.052 0.000 1.260 239 C CB 1.034 28.823 27.740 0.082 0.000 1.764 239 C HN 0.985 nan 8.230 nan 0.000 0.469 240 E N 5.110 125.349 120.200 0.066 0.000 2.210 240 E HA 0.697 5.051 4.350 0.006 0.000 0.266 240 E C -1.282 175.342 176.600 0.039 0.000 0.883 240 E CA -0.560 55.880 56.400 0.066 0.000 0.761 240 E CB 1.303 31.079 29.700 0.127 0.000 1.156 240 E HN 0.755 nan 8.360 nan 0.000 0.412 241 I N 4.571 125.152 120.570 0.017 0.000 2.411 241 I HA 0.242 4.416 4.170 0.006 0.000 0.284 241 I C -0.680 175.434 176.117 -0.005 0.000 1.012 241 I CA -1.065 60.227 61.300 -0.014 0.000 1.119 241 I CB 1.792 39.786 38.000 -0.010 0.000 1.261 241 I HN 0.287 nan 8.210 nan 0.000 0.448 242 V N 5.946 125.847 119.914 -0.022 0.000 2.385 242 V HA 0.473 4.597 4.120 0.006 0.000 0.269 242 V C 0.885 176.977 176.094 -0.003 0.000 1.043 242 V CA -0.259 62.046 62.300 0.008 0.000 0.906 242 V CB 0.759 32.603 31.823 0.035 0.000 0.995 242 V HN 0.896 nan 8.190 nan 0.000 0.467 243 G N 3.019 111.822 108.800 0.005 0.000 2.642 243 G HA2 0.426 4.390 3.960 0.006 0.000 0.291 243 G HA3 0.426 4.390 3.960 0.006 0.000 0.291 243 G C 0.406 175.311 174.900 0.009 0.000 1.345 243 G CA -0.350 44.752 45.100 0.004 0.000 1.043 243 G HN 0.658 nan 8.290 nan 0.000 0.528 244 E N -0.696 119.509 120.200 0.008 0.000 2.106 244 E HA -0.062 4.291 4.350 0.006 0.000 0.192 244 E C 0.579 177.185 176.600 0.009 0.000 0.984 244 E CA 1.174 57.579 56.400 0.008 0.000 0.806 244 E CB 0.240 29.944 29.700 0.005 0.000 0.750 244 E HN 0.338 nan 8.360 nan 0.000 0.458 245 D N -1.181 119.225 120.400 0.010 0.000 2.500 245 D HA 0.231 4.874 4.640 0.006 0.000 0.217 245 D C 0.164 176.470 176.300 0.011 0.000 1.159 245 D CA 0.255 54.261 54.000 0.010 0.000 0.828 245 D CB 1.514 42.320 40.800 0.010 0.000 1.039 245 D HN 0.150 nan 8.370 nan 0.000 0.512 246 G N -0.143 108.664 108.800 0.012 0.000 2.441 246 G HA2 0.533 4.496 3.960 0.006 0.000 0.294 246 G HA3 0.533 4.496 3.960 0.006 0.000 0.294 246 G C -1.799 173.109 174.900 0.013 0.000 1.393 246 G CA -0.739 44.368 45.100 0.012 0.000 0.796 246 G HN -0.016 nan 8.290 nan 0.000 0.494 247 I N 0.791 121.369 120.570 0.013 0.000 2.582 247 I HA 0.521 4.695 4.170 0.006 0.000 0.292 247 I C -0.332 175.790 176.117 0.008 0.000 1.066 247 I CA -0.943 60.367 61.300 0.016 0.000 1.053 247 I CB 2.136 40.153 38.000 0.028 0.000 1.241 247 I HN 0.656 nan 8.210 nan 0.000 0.421 248 I N 2.266 122.839 120.570 0.004 0.000 2.646 248 I HA 0.703 4.876 4.170 0.006 0.000 0.299 248 I C -1.033 175.080 176.117 -0.007 0.000 1.036 248 I CA -0.726 60.570 61.300 -0.006 0.000 1.074 248 I CB 2.302 40.293 38.000 -0.015 0.000 1.258 248 I HN 0.562 nan 8.210 nan 0.000 0.430 249 K N 4.190 124.579 120.400 -0.019 0.000 2.498 249 K HA 0.499 4.823 4.320 0.006 0.000 0.254 249 K C -1.703 174.861 176.600 -0.060 0.000 0.933 249 K CA -0.821 55.449 56.287 -0.027 0.000 0.806 249 K CB 2.764 35.256 32.500 -0.013 0.000 1.301 249 K HN 0.732 nan 8.250 nan 0.000 0.432 250 L N 4.715 125.882 121.223 -0.094 0.000 2.416 250 L HA 0.317 4.661 4.340 0.006 0.000 0.272 250 L C -2.248 174.556 176.870 -0.110 0.000 1.161 250 L CA -0.851 53.895 54.840 -0.156 0.000 0.845 250 L CB 0.367 42.273 42.059 -0.255 0.000 1.119 250 L HN 0.558 nan 8.230 nan 0.000 0.464 251 P HA 0.183 nan 4.420 nan 0.000 0.274 251 P C -1.130 176.119 177.300 -0.085 0.000 1.246 251 P CA -0.512 62.541 63.100 -0.078 0.000 0.795 251 P CB 0.417 32.077 31.700 -0.067 0.000 1.006 252 E N 1.146 121.304 120.200 -0.071 0.000 2.392 252 E HA 0.200 4.554 4.350 0.006 0.000 0.259 252 E C -1.992 174.562 176.600 -0.077 0.000 1.108 252 E CA -1.417 54.940 56.400 -0.072 0.000 0.916 252 E CB -0.817 28.845 29.700 -0.063 0.000 0.989 252 E HN 0.347 nan 8.360 nan 0.000 0.432 253 P HA 0.024 nan 4.420 nan 0.000 0.268 253 P C -0.494 176.769 177.300 -0.062 0.000 1.204 253 P CA 0.109 63.158 63.100 -0.085 0.000 0.768 253 P CB 0.454 32.099 31.700 -0.092 0.000 0.842 254 S N 1.505 117.173 115.700 -0.053 0.000 2.593 254 S HA 0.221 4.695 4.470 0.006 0.000 0.300 254 S C 0.385 174.962 174.600 -0.039 0.000 1.267 254 S CA 0.399 58.575 58.200 -0.040 0.000 1.065 254 S CB -0.327 62.855 63.200 -0.030 0.000 0.807 254 S HN 0.562 nan 8.310 nan 0.000 0.499 255 S N 2.158 117.835 115.700 -0.038 0.000 2.537 255 S HA 0.551 5.024 4.470 0.006 0.000 0.270 255 S C -0.436 174.146 174.600 -0.030 0.000 1.142 255 S CA -1.098 57.080 58.200 -0.036 0.000 0.870 255 S CB 0.619 63.791 63.200 -0.046 0.000 1.112 255 S HN 0.656 nan 8.310 nan 0.000 0.466 256 I N 2.546 123.105 120.570 -0.019 0.000 2.634 256 I HA 0.527 4.701 4.170 0.006 0.000 0.284 256 I C 0.467 176.576 176.117 -0.012 0.000 1.124 256 I CA -0.454 60.843 61.300 -0.005 0.000 1.417 256 I CB 0.960 38.964 38.000 0.005 0.000 1.396 256 I HN 0.599 nan 8.210 nan 0.000 0.571 257 S N 6.546 122.255 115.700 0.016 0.000 2.610 257 S HA 0.672 5.146 4.470 0.006 0.000 0.273 257 S C -0.608 174.049 174.600 0.096 0.000 1.274 257 S CA -0.811 57.401 58.200 0.021 0.000 1.023 257 S CB 1.756 65.032 63.200 0.128 0.000 0.962 257 S HN 0.729 nan 8.310 nan 0.000 0.523 258 L N 1.647 122.934 121.223 0.107 0.000 2.436 258 L HA 0.614 4.958 4.340 0.006 0.000 0.268 258 L C -0.918 176.093 176.870 0.235 0.000 0.974 258 L CA -0.539 54.381 54.840 0.133 0.000 0.826 258 L CB 1.989 44.084 42.059 0.060 0.000 1.291 258 L HN 0.841 nan 8.230 nan 0.000 0.406 259 R N 4.530 125.142 120.500 0.188 0.000 2.310 259 R HA 0.686 5.030 4.340 0.006 0.000 0.324 259 R C -1.111 175.235 176.300 0.077 0.000 0.955 259 R CA -0.750 55.441 56.100 0.150 0.000 0.830 259 R CB 1.505 31.838 30.300 0.054 0.000 1.154 259 R HN 0.579 nan 8.270 nan 0.000 0.458 260 K N 1.939 122.381 120.400 0.070 0.000 2.583 260 K HA 0.056 4.380 4.320 0.006 0.000 0.260 260 K C -1.207 175.414 176.600 0.036 0.000 0.931 260 K CA -0.545 55.768 56.287 0.042 0.000 0.849 260 K CB 1.367 33.889 32.500 0.037 0.000 1.347 260 K HN 0.614 nan 8.250 nan 0.000 0.425 261 E N 1.931 122.146 120.200 0.025 0.000 2.222 261 E HA -0.255 4.099 4.350 0.006 0.000 0.189 261 E C 0.424 177.039 176.600 0.024 0.000 1.415 261 E CA 1.156 57.568 56.400 0.020 0.000 0.689 261 E CB -1.392 28.319 29.700 0.018 0.000 1.107 261 E HN 1.038 nan 8.360 nan 0.000 0.350 262 G N 0.380 109.195 108.800 0.024 0.000 2.166 262 G HA2 -0.379 3.585 3.960 0.006 0.000 0.260 262 G HA3 -0.379 3.585 3.960 0.006 0.000 0.260 262 G C 0.086 175.011 174.900 0.041 0.000 0.986 262 G CA 0.772 45.888 45.100 0.026 0.000 0.683 262 G HN 0.353 nan 8.290 nan 0.000 0.527 263 R N -1.196 119.340 120.500 0.060 0.000 2.673 263 R HA 0.579 4.922 4.340 0.006 0.000 0.281 263 R C -1.618 174.782 176.300 0.168 0.000 0.991 263 R CA -0.931 55.222 56.100 0.087 0.000 0.896 263 R CB 1.702 32.032 30.300 0.050 0.000 1.201 263 R HN 0.171 nan 8.270 nan 0.000 0.457 264 F N 2.412 122.356 119.950 -0.011 0.000 2.402 264 F HA 0.483 5.014 4.527 0.007 0.000 0.355 264 F C -0.678 175.114 175.800 -0.014 0.000 1.123 264 F CA -0.745 57.249 58.000 -0.011 0.000 1.021 264 F CB 1.250 40.243 39.000 -0.012 0.000 1.160 264 F HN 0.567 nan 8.300 nan 0.000 0.451 265 S N 3.017 118.579 115.700 -0.230 0.000 2.579 265 S HA 0.865 5.338 4.470 0.006 0.000 0.272 265 S C -0.686 173.751 174.600 -0.273 0.000 1.141 265 S CA -0.533 57.512 58.200 -0.259 0.000 0.843 265 S CB 1.734 64.876 63.200 -0.095 0.000 1.122 265 S HN 0.748 nan 8.310 nan 0.000 0.468 266 T N -1.110 113.308 114.554 -0.226 0.000 2.940 266 T HA 0.665 5.019 4.350 0.006 0.000 0.288 266 T C -1.033 173.615 174.700 -0.087 0.000 1.045 266 T CA -0.663 61.346 62.100 -0.151 0.000 1.018 266 T CB 1.094 69.868 68.868 -0.157 0.000 1.151 266 T HN 0.587 nan 8.240 nan 0.000 0.529 267 D N -0.099 120.267 120.400 -0.057 0.000 2.256 267 D HA 0.466 5.110 4.640 0.006 0.000 0.250 267 D C -0.563 175.729 176.300 -0.013 0.000 1.093 267 D CA -0.378 53.605 54.000 -0.028 0.000 0.882 267 D CB 0.564 41.352 40.800 -0.021 0.000 1.185 267 D HN 0.464 nan 8.370 nan 0.000 0.437 268 I N 3.786 124.366 120.570 0.017 0.000 2.354 268 I HA 0.210 4.384 4.170 0.006 0.000 0.292 268 I C 0.115 176.265 176.117 0.056 0.000 0.989 268 I CA -0.901 60.431 61.300 0.054 0.000 1.188 268 I CB 1.218 39.294 38.000 0.128 0.000 1.342 268 I HN 0.210 nan 8.210 nan 0.000 0.457 269 L N 5.623 126.878 121.223 0.053 0.000 2.506 269 L HA -0.015 4.329 4.340 0.006 0.000 0.281 269 L C 0.977 177.893 176.870 0.077 0.000 1.228 269 L CA 0.268 55.139 54.840 0.051 0.000 0.850 269 L CB 0.345 42.439 42.059 0.058 0.000 1.110 269 L HN 0.710 nan 8.230 nan 0.000 0.496 270 M N 0.544 120.166 119.600 0.037 0.000 2.367 270 M HA 0.205 4.689 4.480 0.006 0.000 0.256 270 M C -0.527 175.782 176.300 0.015 0.000 1.091 270 M CA 0.632 55.952 55.300 0.034 0.000 1.049 270 M CB 0.350 32.956 32.600 0.009 0.000 1.406 270 M HN 0.381 nan 8.290 nan 0.000 0.498 271 D N -0.257 120.113 120.400 -0.051 0.000 2.620 271 D HA 0.111 4.755 4.640 0.006 0.000 0.252 271 D C 0.508 176.581 176.300 -0.378 0.000 1.207 271 D CA -0.229 53.656 54.000 -0.192 0.000 0.884 271 D CB 0.776 41.434 40.800 -0.237 0.000 1.262 271 D HN 0.352 nan 8.370 nan 0.000 0.552 272 W N 2.902 123.826 121.300 -0.628 0.000 2.359 272 W HA -0.231 4.434 4.660 0.008 0.000 0.275 272 W C 0.714 177.028 176.519 -0.342 0.000 1.217 272 W CA 0.621 57.336 57.345 -1.050 0.000 1.196 272 W CB -0.534 28.285 29.460 -1.068 0.000 1.129 272 W HN 0.343 nan 8.180 nan 0.000 0.566 273 Q N 1.115 120.233 119.800 -1.136 0.000 2.084 273 Q HA -0.151 4.192 4.340 0.006 0.000 0.202 273 Q C 2.278 178.092 176.000 -0.310 0.000 0.978 273 Q CA 2.312 57.565 55.803 -0.917 0.000 0.844 273 Q CB -0.513 27.654 28.738 -0.950 0.000 0.898 273 Q HN 0.170 nan 8.270 nan 0.000 0.426 274 R N -0.358 119.983 120.500 -0.266 0.000 2.235 274 R HA -0.028 4.315 4.340 0.006 0.000 0.213 274 R C 1.948 178.188 176.300 -0.101 0.000 1.059 274 R CA 0.695 56.711 56.100 -0.141 0.000 0.997 274 R CB 0.013 30.238 30.300 -0.126 0.000 0.884 274 R HN 0.002 nan 8.270 nan 0.000 0.462 275 R N -0.523 119.924 120.500 -0.088 0.000 2.092 275 R HA -0.026 4.317 4.340 0.006 0.000 0.231 275 R C 0.273 176.324 176.300 -0.416 0.000 1.119 275 R CA 1.560 57.549 56.100 -0.185 0.000 0.970 275 R CB -0.022 30.275 30.300 -0.006 0.000 0.864 275 R HN 0.171 nan 8.270 nan 0.000 0.440 276 F N -1.169 118.764 119.950 -0.027 0.000 2.791 276 F HA 0.257 4.789 4.527 0.008 0.000 0.316 276 F C 1.209 176.854 175.800 -0.260 0.000 1.134 276 F CA -0.387 57.522 58.000 -0.151 0.000 1.222 276 F CB 0.466 39.315 39.000 -0.251 0.000 1.034 276 F HN -0.184 nan 8.300 nan 0.000 0.516 277 V N 0.892 120.829 119.914 0.037 0.000 2.370 277 V HA -0.361 3.763 4.120 0.006 0.000 0.252 277 V C 2.258 178.409 176.094 0.096 0.000 1.068 277 V CA 2.658 65.029 62.300 0.120 0.000 1.061 277 V CB -0.262 31.601 31.823 0.067 0.000 0.656 277 V HN 0.356 nan 8.190 nan 0.000 0.455 278 A N -0.646 122.206 122.820 0.053 0.000 1.968 278 A HA 0.124 4.448 4.320 0.006 0.000 0.217 278 A C 2.403 180.033 177.584 0.077 0.000 1.169 278 A CA 1.729 53.803 52.037 0.063 0.000 0.638 278 A CB -0.820 18.212 19.000 0.054 0.000 0.812 278 A HN 0.876 nan 8.150 nan 0.000 0.446 279 A N -1.141 121.723 122.820 0.073 0.000 1.969 279 A HA -0.032 4.291 4.320 0.006 0.000 0.218 279 A C 2.022 179.631 177.584 0.041 0.000 1.169 279 A CA 1.462 53.552 52.037 0.089 0.000 0.635 279 A CB -0.707 18.359 19.000 0.110 0.000 0.810 279 A HN 0.539 nan 8.150 nan 0.000 0.445 280 Y N 0.669 121.045 120.300 0.126 0.000 2.163 280 Y HA -0.153 4.400 4.550 0.006 0.000 0.288 280 Y C 2.231 178.119 175.900 -0.021 0.000 1.136 280 Y CA 1.133 59.279 58.100 0.077 0.000 1.147 280 Y CB -0.797 37.710 38.460 0.079 0.000 0.987 280 Y HN 0.306 nan 8.280 nan 0.000 0.509 281 D N -0.490 119.994 120.400 0.141 0.000 2.104 281 D HA -0.151 4.493 4.640 0.006 0.000 0.194 281 D C 2.355 178.629 176.300 -0.044 0.000 0.994 281 D CA 1.431 55.453 54.000 0.036 0.000 0.830 281 D CB -0.527 40.295 40.800 0.037 0.000 0.959 281 D HN 0.145 nan 8.370 nan 0.000 0.452 282 V N 0.723 120.604 119.914 -0.055 0.000 2.515 282 V HA -0.181 3.943 4.120 0.006 0.000 0.250 282 V C 2.350 178.191 176.094 -0.422 0.000 1.058 282 V CA 1.426 63.646 62.300 -0.133 0.000 1.064 282 V CB -0.384 31.428 31.823 -0.017 0.000 0.675 282 V HN 0.209 nan 8.190 nan 0.000 0.461 283 E N 0.209 120.099 120.200 -0.516 0.000 2.017 283 E HA -0.207 4.147 4.350 0.006 0.000 0.193 283 E C 2.250 178.574 176.600 -0.461 0.000 0.997 283 E CA 1.561 57.492 56.400 -0.782 0.000 0.804 283 E CB -0.016 29.530 29.700 -0.256 0.000 0.757 283 E HN 0.400 nan 8.360 nan 0.000 0.448 284 I N 1.174 121.531 120.570 -0.355 0.000 2.226 284 I HA -0.225 3.948 4.170 0.006 0.000 0.245 284 I C 2.537 178.564 176.117 -0.151 0.000 1.100 284 I CA 1.197 62.283 61.300 -0.356 0.000 1.374 284 I CB -1.420 36.382 38.000 -0.330 0.000 1.057 284 I HN 0.233 nan 8.210 nan 0.000 0.413 285 Q N 1.190 120.908 119.800 -0.136 0.000 2.135 285 Q HA -0.257 4.087 4.340 0.006 0.000 0.204 285 Q C 1.836 177.797 176.000 -0.066 0.000 0.981 285 Q CA 2.088 57.842 55.803 -0.082 0.000 0.856 285 Q CB -0.343 28.354 28.738 -0.068 0.000 0.902 285 Q HN 0.467 nan 8.270 nan 0.000 0.425 286 D N -1.254 119.089 120.400 -0.095 0.000 2.144 286 D HA -0.151 4.492 4.640 0.006 0.000 0.200 286 D C 1.443 177.758 176.300 0.025 0.000 0.978 286 D CA 0.766 54.749 54.000 -0.028 0.000 0.833 286 D CB -0.273 40.517 40.800 -0.017 0.000 0.961 286 D HN 0.321 nan 8.370 nan 0.000 0.470 287 F N 0.983 120.855 119.950 -0.131 0.000 2.046 287 F HA -0.123 4.408 4.527 0.006 0.000 0.297 287 F C 2.046 177.770 175.800 -0.127 0.000 1.123 287 F CA 1.465 59.403 58.000 -0.103 0.000 1.199 287 F CB -0.527 38.380 39.000 -0.156 0.000 0.972 287 F HN -0.027 nan 8.300 nan 0.000 0.474 288 I N 0.242 120.752 120.570 -0.100 0.000 2.099 288 I HA -0.347 3.827 4.170 0.006 0.000 0.239 288 I C 2.177 178.179 176.117 -0.192 0.000 1.066 288 I CA 1.828 63.018 61.300 -0.183 0.000 1.324 288 I CB -0.750 37.209 38.000 -0.069 0.000 1.037 288 I HN 0.093 nan 8.210 nan 0.000 0.401 289 D N 0.289 120.620 120.400 -0.115 0.000 2.123 289 D HA -0.196 4.448 4.640 0.006 0.000 0.196 289 D C 2.304 178.534 176.300 -0.118 0.000 0.992 289 D CA 1.590 55.535 54.000 -0.092 0.000 0.833 289 D CB -0.343 40.429 40.800 -0.048 0.000 0.954 289 D HN 0.168 nan 8.370 nan 0.000 0.455 290 S N -0.532 115.088 115.700 -0.133 0.000 2.382 290 S HA -0.092 4.382 4.470 0.006 0.000 0.228 290 S C 2.064 176.526 174.600 -0.230 0.000 1.027 290 S CA 0.610 58.728 58.200 -0.137 0.000 0.991 290 S CB -0.197 62.944 63.200 -0.099 0.000 0.823 290 S HN 0.181 nan 8.310 nan 0.000 0.469 291 I N 1.024 121.365 120.570 -0.381 0.000 2.163 291 I HA -0.176 3.998 4.170 0.006 0.000 0.240 291 I C 2.670 178.616 176.117 -0.286 0.000 1.081 291 I CA 1.238 62.228 61.300 -0.516 0.000 1.353 291 I CB -0.398 37.105 38.000 -0.828 0.000 1.054 291 I HN 0.360 nan 8.210 nan 0.000 0.407 292 Q N 0.545 120.220 119.800 -0.208 0.000 2.291 292 Q HA -0.186 4.157 4.340 0.006 0.000 0.206 292 Q C 1.904 177.855 176.000 -0.082 0.000 0.976 292 Q CA 1.173 56.906 55.803 -0.116 0.000 0.875 292 Q CB 0.046 28.730 28.738 -0.091 0.000 0.927 292 Q HN 0.519 nan 8.270 nan 0.000 0.450 293 K N -0.237 120.109 120.400 -0.089 0.000 2.313 293 K HA 0.075 4.399 4.320 0.006 0.000 0.197 293 K C 1.257 177.827 176.600 -0.050 0.000 1.061 293 K CA 0.502 56.755 56.287 -0.057 0.000 0.980 293 K CB 0.461 32.934 32.500 -0.046 0.000 0.888 293 K HN -0.068 nan 8.250 nan 0.000 0.502 294 K N -0.565 119.793 120.400 -0.070 0.000 2.440 294 K HA 0.140 4.464 4.320 0.006 0.000 0.207 294 K C 0.461 177.033 176.600 -0.046 0.000 1.112 294 K CA 0.423 56.680 56.287 -0.051 0.000 1.036 294 K CB 1.617 34.088 32.500 -0.048 0.000 0.935 294 K HN 0.231 nan 8.250 nan 0.000 0.564 295 G N 2.683 111.437 108.800 -0.077 0.000 2.179 295 G HA2 -0.308 3.656 3.960 0.006 0.000 0.257 295 G HA3 -0.308 3.656 3.960 0.006 0.000 0.257 295 G C -0.364 174.525 174.900 -0.019 0.000 1.010 295 G CA 1.067 46.152 45.100 -0.024 0.000 0.736 295 G HN 0.483 nan 8.290 nan 0.000 0.513 296 E N -2.282 117.822 120.200 -0.160 0.000 2.416 296 E HA 0.624 4.978 4.350 0.006 0.000 0.280 296 E C -0.021 176.460 176.600 -0.198 0.000 1.055 296 E CA -0.825 55.507 56.400 -0.112 0.000 0.825 296 E CB 1.431 31.149 29.700 0.031 0.000 1.312 296 E HN 0.998 nan 8.360 nan 0.000 0.452 297 V N -1.049 118.814 119.914 -0.085 0.000 3.170 297 V HA 0.523 4.647 4.120 0.006 0.000 0.309 297 V C 0.129 176.271 176.094 0.080 0.000 1.071 297 V CA 0.115 62.408 62.300 -0.010 0.000 1.063 297 V CB 1.310 33.246 31.823 0.189 0.000 1.123 297 V HN 0.811 nan 8.190 nan 0.000 0.464 298 S N 0.605 116.388 115.700 0.137 0.000 2.818 298 S HA 0.368 4.841 4.470 0.006 0.000 0.251 298 S C 1.271 175.977 174.600 0.176 0.000 1.083 298 S CA 0.343 58.626 58.200 0.138 0.000 0.871 298 S CB 0.302 63.573 63.200 0.118 0.000 0.831 298 S HN 1.314 nan 8.310 nan 0.000 0.470 299 G N 2.832 111.779 108.800 0.244 0.000 2.313 299 G HA2 0.149 4.113 3.960 0.006 0.000 0.283 299 G HA3 0.149 4.113 3.960 0.006 0.000 0.283 299 G C -2.625 172.344 174.900 0.114 0.000 1.476 299 G CA -0.402 44.836 45.100 0.231 0.000 1.054 299 G HN 0.225 nan 8.290 nan 0.000 0.550 300 P HA 0.185 nan 4.420 nan 0.000 0.267 300 P C 0.530 177.899 177.300 0.114 0.000 1.205 300 P CA 0.037 63.178 63.100 0.069 0.000 0.765 300 P CB 0.604 32.370 31.700 0.110 0.000 0.828 301 T N -0.047 114.603 114.554 0.160 0.000 2.754 301 T HA 0.377 4.730 4.350 0.006 0.000 0.286 301 T C 1.438 176.221 174.700 0.138 0.000 0.997 301 T CA -0.034 62.186 62.100 0.199 0.000 0.982 301 T CB 0.569 69.577 68.868 0.232 0.000 1.027 301 T HN 0.270 nan 8.240 nan 0.000 0.529 302 A N 0.048 122.972 122.820 0.173 0.000 1.972 302 A HA 0.002 4.326 4.320 0.006 0.000 0.219 302 A C 2.100 179.744 177.584 0.099 0.000 1.169 302 A CA 0.973 53.090 52.037 0.133 0.000 0.635 302 A CB -1.311 17.821 19.000 0.220 0.000 0.810 302 A HN 0.964 nan 8.150 nan 0.000 0.446 303 W N 1.022 122.125 121.300 -0.329 0.000 2.381 303 W HA -0.156 4.505 4.660 0.003 0.000 0.301 303 W C 0.934 177.443 176.519 -0.016 0.000 1.205 303 W CA 1.587 58.749 57.345 -0.305 0.000 1.285 303 W CB -0.067 28.936 29.460 -0.762 0.000 1.133 303 W HN 0.413 nan 8.180 nan 0.000 0.521 304 D N -0.171 120.279 120.400 0.083 0.000 2.178 304 D HA -0.131 4.512 4.640 0.006 0.000 0.201 304 D C 2.270 178.646 176.300 0.127 0.000 0.980 304 D CA 1.734 55.806 54.000 0.120 0.000 0.842 304 D CB -0.955 40.009 40.800 0.274 0.000 0.948 304 D HN 0.273 nan 8.370 nan 0.000 0.472 305 G N 0.013 108.893 108.800 0.133 0.000 2.422 305 G HA2 -0.306 3.658 3.960 0.006 0.000 0.218 305 G HA3 -0.306 3.658 3.960 0.006 0.000 0.218 305 G C 1.571 176.490 174.900 0.032 0.000 1.146 305 G CA 0.688 45.862 45.100 0.124 0.000 0.769 305 G HN 0.336 nan 8.290 nan 0.000 0.547 306 Y N 1.151 121.334 120.300 -0.195 0.000 2.220 306 Y HA 0.068 4.617 4.550 -0.001 0.000 0.291 306 Y C 2.489 178.154 175.900 -0.392 0.000 1.129 306 Y CA 0.940 58.848 58.100 -0.320 0.000 1.161 306 Y CB -0.189 37.974 38.460 -0.494 0.000 0.997 306 Y HN 0.165 nan 8.280 nan 0.000 0.522 307 I N 0.534 120.692 120.570 -0.688 0.000 2.208 307 I HA -0.360 3.813 4.170 0.006 0.000 0.245 307 I C 2.687 178.556 176.117 -0.413 0.000 1.097 307 I CA 1.278 62.164 61.300 -0.688 0.000 1.363 307 I CB -0.773 36.858 38.000 -0.615 0.000 1.051 307 I HN 0.408 nan 8.210 nan 0.000 0.413 308 A N 0.844 123.528 122.820 -0.226 0.000 1.845 308 A HA -0.200 4.124 4.320 0.006 0.000 0.215 308 A C 2.594 180.085 177.584 -0.155 0.000 1.195 308 A CA 1.978 53.941 52.037 -0.123 0.000 0.616 308 A CB -1.040 17.974 19.000 0.022 0.000 0.832 308 A HN 0.421 nan 8.150 nan 0.000 0.443 309 A N -0.639 122.087 122.820 -0.156 0.000 1.903 309 A HA -0.104 4.220 4.320 0.006 0.000 0.219 309 A C 2.282 179.749 177.584 -0.194 0.000 1.191 309 A CA 2.214 54.169 52.037 -0.136 0.000 0.638 309 A CB -1.120 17.828 19.000 -0.086 0.000 0.823 309 A HN 0.448 nan 8.150 nan 0.000 0.451 310 V N -0.679 119.028 119.914 -0.345 0.000 2.244 310 V HA -0.227 3.897 4.120 0.006 0.000 0.244 310 V C 2.757 178.725 176.094 -0.210 0.000 1.042 310 V CA 2.513 64.623 62.300 -0.317 0.000 1.006 310 V CB -1.352 30.163 31.823 -0.513 0.000 0.641 310 V HN 0.614 nan 8.190 nan 0.000 0.446 311 T N -0.815 113.615 114.554 -0.207 0.000 2.665 311 T HA -0.264 4.090 4.350 0.006 0.000 0.268 311 T C 1.972 176.579 174.700 -0.155 0.000 1.035 311 T CA 2.316 64.321 62.100 -0.157 0.000 1.151 311 T CB -0.470 68.319 68.868 -0.132 0.000 0.862 311 T HN 0.574 nan 8.240 nan 0.000 0.438 312 T N 0.967 115.435 114.554 -0.142 0.000 3.007 312 T HA -0.120 4.234 4.350 0.006 0.000 0.270 312 T C 1.542 176.185 174.700 -0.096 0.000 1.107 312 T CA 1.107 63.138 62.100 -0.116 0.000 1.118 312 T CB -0.487 68.322 68.868 -0.098 0.000 0.889 312 T HN 0.204 nan 8.240 nan 0.000 0.506 313 D N 0.880 121.220 120.400 -0.099 0.000 2.103 313 D HA 0.103 4.746 4.640 0.006 0.000 0.199 313 D C 2.376 178.634 176.300 -0.070 0.000 0.978 313 D CA 1.277 55.230 54.000 -0.078 0.000 0.829 313 D CB -0.537 40.217 40.800 -0.078 0.000 0.981 313 D HN 0.506 nan 8.370 nan 0.000 0.464 314 A N 0.174 122.945 122.820 -0.082 0.000 1.972 314 A HA -0.174 4.150 4.320 0.006 0.000 0.219 314 A C 2.498 180.040 177.584 -0.071 0.000 1.169 314 A CA 1.185 53.179 52.037 -0.071 0.000 0.635 314 A CB -0.814 18.139 19.000 -0.078 0.000 0.810 314 A HN 0.340 nan 8.150 nan 0.000 0.446 315 C N -1.556 117.692 119.300 -0.087 0.000 2.466 315 C HA -0.031 4.433 4.460 0.006 0.000 0.278 315 C C 2.665 177.624 174.990 -0.052 0.000 1.288 315 C CA 0.910 59.878 59.018 -0.084 0.000 1.722 315 C CB -1.125 26.553 27.740 -0.104 0.000 2.017 315 C HN 0.455 nan 8.230 nan 0.000 0.488 316 V N 1.123 121.009 119.914 -0.045 0.000 2.594 316 V HA -0.217 3.906 4.120 0.006 0.000 0.253 316 V C 2.457 178.545 176.094 -0.011 0.000 1.069 316 V CA 1.887 64.173 62.300 -0.023 0.000 1.082 316 V CB -0.651 31.152 31.823 -0.033 0.000 0.680 316 V HN 0.580 nan 8.190 nan 0.000 0.469 317 K N 0.199 120.586 120.400 -0.022 0.000 2.076 317 K HA -0.032 4.291 4.320 0.006 0.000 0.204 317 K C 2.171 178.769 176.600 -0.002 0.000 1.051 317 K CA 1.199 57.478 56.287 -0.013 0.000 0.949 317 K CB -0.244 32.243 32.500 -0.022 0.000 0.726 317 K HN 0.425 nan 8.250 nan 0.000 0.443 318 A N 0.900 123.711 122.820 -0.015 0.000 2.067 318 A HA -0.142 4.182 4.320 0.006 0.000 0.219 318 A C 1.870 179.466 177.584 0.021 0.000 1.158 318 A CA 0.987 53.017 52.037 -0.013 0.000 0.661 318 A CB -0.310 18.662 19.000 -0.048 0.000 0.801 318 A HN 0.398 nan 8.150 nan 0.000 0.452 319 Q N -0.391 119.438 119.800 0.048 0.000 2.084 319 Q HA -0.242 4.101 4.340 0.006 0.000 0.202 319 Q C 2.066 178.192 176.000 0.209 0.000 0.978 319 Q CA 1.908 57.814 55.803 0.172 0.000 0.844 319 Q CB -0.129 28.706 28.738 0.162 0.000 0.898 319 Q HN 1.001 nan 8.270 nan 0.000 0.426 320 E N -0.292 119.966 120.200 0.097 0.000 2.102 320 E HA -0.074 4.280 4.350 0.006 0.000 0.190 320 E C 2.001 178.635 176.600 0.056 0.000 0.971 320 E CA 1.068 57.505 56.400 0.062 0.000 0.821 320 E CB -0.359 29.357 29.700 0.027 0.000 0.777 320 E HN 0.040 nan 8.360 nan 0.000 0.460 321 S N 0.122 115.849 115.700 0.044 0.000 2.380 321 S HA -0.040 4.433 4.470 0.006 0.000 0.217 321 S C 1.816 176.442 174.600 0.042 0.000 1.036 321 S CA 2.573 60.791 58.200 0.030 0.000 1.050 321 S CB -1.042 62.167 63.200 0.015 0.000 1.016 321 S HN 0.833 nan 8.310 nan 0.000 0.419 322 G N 0.047 108.876 108.800 0.048 0.000 2.179 322 G HA2 -0.171 3.793 3.960 0.006 0.000 0.220 322 G HA3 -0.171 3.793 3.960 0.006 0.000 0.220 322 G C -0.041 174.868 174.900 0.016 0.000 0.990 322 G CA 0.547 45.676 45.100 0.048 0.000 0.646 322 G HN 0.846 nan 8.290 nan 0.000 0.517 323 Q N 0.096 119.900 119.800 0.006 0.000 2.385 323 Q HA 0.705 5.048 4.340 0.006 0.000 0.262 323 Q C 0.169 176.161 176.000 -0.014 0.000 1.050 323 Q CA -0.823 54.978 55.803 -0.003 0.000 0.903 323 Q CB 0.743 29.481 28.738 0.000 0.000 1.325 323 Q HN 0.155 nan 8.270 nan 0.000 0.485 324 K N 2.147 122.538 120.400 -0.014 0.000 2.111 324 K HA 0.093 4.417 4.320 0.006 0.000 0.249 324 K C -0.648 175.941 176.600 -0.018 0.000 1.157 324 K CA -0.144 56.132 56.287 -0.019 0.000 1.048 324 K CB 0.056 32.548 32.500 -0.014 0.000 1.498 324 K HN 0.433 nan 8.250 nan 0.000 0.344 325 E N 1.828 122.014 120.200 -0.024 0.000 2.425 325 E HA -0.027 4.327 4.350 0.006 0.000 0.258 325 E C -0.303 176.282 176.600 -0.025 0.000 1.151 325 E CA 0.144 56.530 56.400 -0.024 0.000 0.958 325 E CB 0.575 30.257 29.700 -0.030 0.000 0.968 325 E HN 0.206 nan 8.360 nan 0.000 0.451 326 K N -0.216 120.171 120.400 -0.021 0.000 2.208 326 K HA 0.387 4.711 4.320 0.006 0.000 0.247 326 K C -1.271 175.315 176.600 -0.023 0.000 0.953 326 K CA -0.774 55.504 56.287 -0.016 0.000 0.837 326 K CB 1.576 34.072 32.500 -0.007 0.000 1.131 326 K HN 0.176 nan 8.250 nan 0.000 0.431 327 V N 3.727 123.631 119.914 -0.017 0.000 2.289 327 V HA 0.309 4.433 4.120 0.006 0.000 0.272 327 V C -1.041 175.045 176.094 -0.014 0.000 1.026 327 V CA -0.824 61.460 62.300 -0.026 0.000 0.807 327 V CB 0.792 32.607 31.823 -0.015 0.000 1.044 327 V HN 0.708 nan 8.190 nan 0.000 0.443 328 E N 4.501 124.692 120.200 -0.014 0.000 2.200 328 E HA 0.653 5.007 4.350 0.006 0.000 0.283 328 E C -0.817 175.789 176.600 0.010 0.000 1.015 328 E CA -0.109 56.297 56.400 0.010 0.000 0.819 328 E CB 1.712 31.426 29.700 0.023 0.000 1.081 328 E HN 0.528 nan 8.360 nan 0.000 0.397 329 L N 2.935 124.183 121.223 0.042 0.000 2.365 329 L HA 0.416 4.760 4.340 0.006 0.000 0.273 329 L C 0.079 177.076 176.870 0.211 0.000 1.000 329 L CA -1.064 53.829 54.840 0.088 0.000 0.819 329 L CB 1.608 43.681 42.059 0.023 0.000 1.284 329 L HN 0.351 nan 8.230 nan 0.000 0.418 330 K N 1.814 122.422 120.400 0.348 0.000 2.380 330 K HA 0.034 4.358 4.320 0.006 0.000 0.267 330 K C 0.048 176.900 176.600 0.419 0.000 0.990 330 K CA -0.076 56.419 56.287 0.347 0.000 0.946 330 K CB 0.622 33.341 32.500 0.365 0.000 0.937 330 K HN 0.521 nan 8.250 nan 0.000 0.491 331 E N 2.131 122.487 120.200 0.260 0.000 2.415 331 E HA -0.097 4.256 4.350 0.006 0.000 0.262 331 E C -0.485 176.222 176.600 0.179 0.000 1.038 331 E CA 0.077 56.597 56.400 0.201 0.000 0.921 331 E CB 0.643 30.401 29.700 0.096 0.000 0.950 331 E HN 0.237 nan 8.360 nan 0.000 0.438 332 K N 4.913 125.385 120.400 0.121 0.000 2.383 332 K HA 0.144 4.467 4.320 0.006 0.000 0.286 332 K C -2.264 174.146 176.600 -0.317 0.000 1.051 332 K CA -1.469 54.683 56.287 -0.225 0.000 0.974 332 K CB 0.488 32.968 32.500 -0.034 0.000 0.968 332 K HN 0.255 nan 8.250 nan 0.000 0.475 333 P HA -0.018 nan 4.420 nan 0.000 0.269 333 P C 0.302 177.536 177.300 -0.112 0.000 1.209 333 P CA -0.214 62.740 63.100 -0.244 0.000 0.776 333 P CB 0.680 32.244 31.700 -0.227 0.000 0.876 334 E N 0.798 120.961 120.200 -0.062 0.000 2.130 334 E HA -0.223 4.131 4.350 0.006 0.000 0.196 334 E C 1.545 178.113 176.600 -0.053 0.000 0.998 334 E CA 1.367 57.743 56.400 -0.041 0.000 0.806 334 E CB -0.466 29.220 29.700 -0.025 0.000 0.738 334 E HN 0.506 nan 8.360 nan 0.000 0.459 335 F N 0.335 120.136 119.950 -0.247 0.000 2.154 335 F HA -0.271 4.261 4.527 0.008 0.000 0.301 335 F C 1.644 177.175 175.800 -0.447 0.000 1.087 335 F CA 1.517 59.275 58.000 -0.403 0.000 1.274 335 F CB -0.207 38.419 39.000 -0.624 0.000 1.009 335 F HN 0.038 nan 8.300 nan 0.000 0.485 336 Y N -0.314 119.941 120.300 -0.074 0.000 2.462 336 Y HA 0.193 4.746 4.550 0.005 0.000 0.261 336 Y C 0.649 176.494 175.900 -0.091 0.000 1.146 336 Y CA 0.448 58.488 58.100 -0.100 0.000 1.283 336 Y CB -0.191 38.237 38.460 -0.053 0.000 1.090 336 Y HN 0.250 nan 8.280 nan 0.000 0.526 337 Q N 0.000 119.803 119.800 0.005 0.000 2.315 337 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 337 Q CA 0.000 55.801 55.803 -0.002 0.000 1.022 337 Q CB 0.000 28.766 28.738 0.046 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481