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 1h1p_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.604 174.600 0.006 0.000 1.055 0 S CA 0.000 58.208 58.200 0.013 0.000 1.107 0 S CB 0.000 63.224 63.200 0.041 0.000 0.593 1 M N 1.752 121.331 119.600 -0.035 0.000 2.412 1 M HA 0.377 4.857 4.480 0.001 0.000 0.315 1 M C 1.445 177.735 176.300 -0.017 0.000 1.092 1 M CA 0.180 55.461 55.300 -0.031 0.000 0.974 1 M CB -0.266 32.176 32.600 -0.264 0.000 1.437 1 M HN 0.444 nan 8.290 nan 0.000 0.524 2 E N 1.551 121.721 120.200 -0.051 0.000 2.153 2 E HA -0.183 4.168 4.350 0.001 0.000 0.194 2 E C 0.612 177.137 176.600 -0.126 0.000 0.988 2 E CA 1.157 57.514 56.400 -0.072 0.000 0.811 2 E CB 0.206 29.870 29.700 -0.060 0.000 0.746 2 E HN 0.384 nan 8.360 nan 0.000 0.466 3 N N -0.094 118.471 118.700 -0.226 0.000 2.449 3 N HA 0.024 4.765 4.740 0.001 0.000 0.191 3 N C -0.904 174.222 175.510 -0.640 0.000 1.161 3 N CA 0.368 53.178 53.050 -0.400 0.000 0.863 3 N CB -0.034 38.173 38.487 -0.466 0.000 0.980 3 N HN 0.041 nan 8.380 nan 0.000 0.458 4 F N 0.457 120.345 119.950 -0.104 0.000 2.458 4 F HA 0.348 4.875 4.527 0.000 0.000 0.336 4 F C 0.559 176.296 175.800 -0.105 0.000 1.114 4 F CA -1.034 56.902 58.000 -0.106 0.000 0.987 4 F CB 1.558 40.474 39.000 -0.140 0.000 1.130 4 F HN -0.230 nan 8.300 nan 0.000 0.458 5 Q N 3.497 123.345 119.800 0.080 0.000 2.307 5 Q HA 0.280 4.620 4.340 0.001 0.000 0.262 5 Q C -0.534 175.473 176.000 0.010 0.000 0.961 5 Q CA -0.928 54.884 55.803 0.016 0.000 0.882 5 Q CB 1.296 30.026 28.738 -0.015 0.000 1.264 5 Q HN 0.562 nan 8.270 nan 0.000 0.446 6 K N 2.974 123.354 120.400 -0.033 0.000 2.447 6 K HA 0.052 4.372 4.320 0.001 0.000 0.281 6 K C -0.251 176.339 176.600 -0.017 0.000 1.031 6 K CA -0.025 56.230 56.287 -0.054 0.000 1.019 6 K CB 0.546 32.973 32.500 -0.122 0.000 0.918 6 K HN 0.619 nan 8.250 nan 0.000 0.476 7 V N 3.790 123.703 119.914 -0.002 0.000 2.690 7 V HA 0.015 4.135 4.120 0.001 0.000 0.240 7 V C 0.040 176.148 176.094 0.024 0.000 1.078 7 V CA 1.040 63.331 62.300 -0.014 0.000 1.102 7 V CB -0.338 31.445 31.823 -0.067 0.000 0.800 7 V HN 1.009 nan 8.190 nan 0.000 0.479 8 E N -0.724 119.523 120.200 0.079 0.000 2.396 8 E HA 0.306 4.657 4.350 0.001 0.000 0.280 8 E C -1.081 175.654 176.600 0.226 0.000 1.065 8 E CA -0.894 55.577 56.400 0.119 0.000 0.831 8 E CB 1.540 31.280 29.700 0.067 0.000 1.272 8 E HN 0.046 nan 8.360 nan 0.000 0.443 9 K N 2.071 122.585 120.400 0.191 0.000 2.316 9 K HA 0.252 4.573 4.320 0.001 0.000 0.289 9 K C 0.116 176.687 176.600 -0.048 0.000 1.070 9 K CA -0.133 56.171 56.287 0.029 0.000 0.928 9 K CB 0.423 32.917 32.500 -0.011 0.000 1.039 9 K HN 0.579 nan 8.250 nan 0.000 0.480 10 I N 2.397 122.912 120.570 -0.091 0.000 2.556 10 I HA 0.160 4.331 4.170 0.001 0.000 0.251 10 I C 1.134 177.194 176.117 -0.095 0.000 1.105 10 I CA 0.478 61.751 61.300 -0.044 0.000 1.436 10 I CB 0.331 38.331 38.000 0.001 0.000 1.139 10 I HN 0.836 nan 8.210 nan 0.000 0.438 11 G N 0.151 108.856 108.800 -0.159 0.000 2.315 11 G HA2 0.272 4.233 3.960 0.001 0.000 0.294 11 G HA3 0.272 4.233 3.960 0.001 0.000 0.294 11 G C -1.798 172.998 174.900 -0.173 0.000 1.300 11 G CA -0.708 44.307 45.100 -0.142 0.000 0.843 11 G HN -0.060 nan 8.290 nan 0.000 0.527 12 E N -0.634 119.483 120.200 -0.139 0.000 2.175 12 E HA 0.613 4.964 4.350 0.001 0.000 0.278 12 E C 0.675 177.200 176.600 -0.125 0.000 0.969 12 E CA 0.421 56.739 56.400 -0.136 0.000 0.796 12 E CB 1.729 31.369 29.700 -0.100 0.000 1.104 12 E HN 0.781 nan 8.360 nan 0.000 0.395 13 G N 0.801 109.514 108.800 -0.144 0.000 3.039 13 G HA2 0.067 4.027 3.960 0.001 0.000 0.159 13 G HA3 0.067 4.027 3.960 0.001 0.000 0.159 13 G C 0.856 175.710 174.900 -0.077 0.000 1.284 13 G CA -0.147 44.878 45.100 -0.125 0.000 0.996 13 G HN 0.498 nan 8.290 nan 0.000 0.592 14 T N -0.206 114.326 114.554 -0.036 0.000 2.653 14 T HA -0.075 4.275 4.350 0.001 0.000 0.268 14 T C 0.386 175.188 174.700 0.169 0.000 1.035 14 T CA 2.556 64.701 62.100 0.074 0.000 1.154 14 T CB -0.541 68.420 68.868 0.155 0.000 0.862 14 T HN 0.575 nan 8.240 nan 0.000 0.441 15 Y N -2.444 117.832 120.300 -0.040 0.000 2.638 15 Y HA 0.565 5.115 4.550 0.001 0.000 0.335 15 Y C 0.228 176.107 175.900 -0.036 0.000 1.155 15 Y CA -1.284 56.795 58.100 -0.035 0.000 1.046 15 Y CB 0.712 39.157 38.460 -0.025 0.000 1.303 15 Y HN 0.333 nan 8.280 nan 0.000 0.460 16 G N 0.219 108.973 108.800 -0.077 0.000 2.641 16 G HA2 -0.015 3.945 3.960 0.001 0.000 0.254 16 G HA3 -0.015 3.945 3.960 0.001 0.000 0.254 16 G C -1.542 173.258 174.900 -0.166 0.000 1.315 16 G CA -0.252 44.764 45.100 -0.140 0.000 0.907 16 G HN 1.300 nan 8.290 nan 0.000 0.572 17 V N -0.400 119.412 119.914 -0.171 0.000 2.604 17 V HA 0.601 4.721 4.120 0.001 0.000 0.305 17 V C 0.455 176.364 176.094 -0.308 0.000 1.043 17 V CA -0.723 61.424 62.300 -0.254 0.000 0.888 17 V CB 1.729 33.361 31.823 -0.318 0.000 0.995 17 V HN 0.883 nan 8.190 nan 0.000 0.429 18 V N 5.012 124.719 119.914 -0.346 0.000 2.427 18 V HA 0.514 4.635 4.120 0.001 0.000 0.286 18 V C -0.945 174.940 176.094 -0.349 0.000 1.034 18 V CA -0.506 61.652 62.300 -0.236 0.000 0.893 18 V CB 1.289 33.020 31.823 -0.153 0.000 0.982 18 V HN 0.756 nan 8.190 nan 0.000 0.452 19 Y N 2.529 122.857 120.300 0.047 0.000 2.524 19 Y HA 0.503 5.053 4.550 0.000 0.000 0.344 19 Y C 0.237 176.185 175.900 0.080 0.000 1.012 19 Y CA -0.964 57.169 58.100 0.055 0.000 1.068 19 Y CB 1.663 40.151 38.460 0.047 0.000 1.249 19 Y HN 0.456 nan 8.280 nan 0.000 0.468 20 K N 1.783 122.321 120.400 0.229 0.000 2.205 20 K HA 0.795 5.115 4.320 0.001 0.000 0.279 20 K C -1.060 175.548 176.600 0.014 0.000 1.027 20 K CA -0.160 56.164 56.287 0.061 0.000 0.932 20 K CB 0.507 32.947 32.500 -0.100 0.000 1.032 20 K HN 0.845 nan 8.250 nan 0.000 0.466 21 A N 3.733 126.526 122.820 -0.046 0.000 2.609 21 A HA 0.601 4.921 4.320 0.001 0.000 0.291 21 A C -1.614 175.986 177.584 0.028 0.000 1.096 21 A CA -1.131 50.910 52.037 0.006 0.000 0.684 21 A CB 1.234 20.258 19.000 0.040 0.000 1.282 21 A HN 0.898 nan 8.150 nan 0.000 0.412 22 R N 0.980 121.532 120.500 0.087 0.000 2.750 22 R HA 0.585 4.925 4.340 0.001 0.000 0.281 22 R C -0.877 175.501 176.300 0.129 0.000 0.972 22 R CA -0.881 55.268 56.100 0.083 0.000 0.912 22 R CB 1.349 31.645 30.300 -0.007 0.000 1.187 22 R HN 0.568 nan 8.270 nan 0.000 0.464 23 N N 1.992 120.737 118.700 0.076 0.000 2.420 23 N HA 0.018 4.758 4.740 0.001 0.000 0.262 23 N C -0.176 175.240 175.510 -0.157 0.000 1.144 23 N CA 0.029 52.978 53.050 -0.169 0.000 0.952 23 N CB 1.167 39.582 38.487 -0.119 0.000 1.081 23 N HN 0.647 nan 8.380 nan 0.000 0.480 24 K N 3.081 123.356 120.400 -0.208 0.000 2.442 24 K HA 0.024 4.344 4.320 0.001 0.000 0.198 24 K C 1.325 177.853 176.600 -0.120 0.000 1.042 24 K CA 0.801 57.008 56.287 -0.133 0.000 0.958 24 K CB 0.377 32.802 32.500 -0.125 0.000 0.766 24 K HN 0.525 nan 8.250 nan 0.000 0.474 25 L N -0.351 120.786 121.223 -0.144 0.000 2.200 25 L HA -0.033 4.307 4.340 0.001 0.000 0.200 25 L C 2.403 179.226 176.870 -0.077 0.000 1.072 25 L CA 1.146 55.922 54.840 -0.107 0.000 0.787 25 L CB -0.285 41.703 42.059 -0.117 0.000 0.957 25 L HN 0.225 nan 8.230 nan 0.000 0.459 26 T N -4.279 110.228 114.554 -0.079 0.000 3.037 26 T HA 0.261 4.611 4.350 0.001 0.000 0.251 26 T C 1.483 176.165 174.700 -0.029 0.000 1.079 26 T CA 0.619 62.692 62.100 -0.044 0.000 1.067 26 T CB 0.840 69.688 68.868 -0.033 0.000 0.948 26 T HN 0.432 nan 8.240 nan 0.000 0.496 27 G N 1.264 110.043 108.800 -0.035 0.000 2.217 27 G HA2 -0.262 3.698 3.960 0.001 0.000 0.246 27 G HA3 -0.262 3.698 3.960 0.001 0.000 0.246 27 G C -0.110 174.790 174.900 -0.001 0.000 0.990 27 G CA 0.150 45.237 45.100 -0.021 0.000 0.627 27 G HN 0.807 nan 8.290 nan 0.000 0.522 28 E N 0.731 120.941 120.200 0.017 0.000 2.465 28 E HA 0.321 4.672 4.350 0.001 0.000 0.260 28 E C 0.320 176.958 176.600 0.062 0.000 0.980 28 E CA -0.118 56.312 56.400 0.050 0.000 0.927 28 E CB 0.522 30.267 29.700 0.075 0.000 0.934 28 E HN 0.181 nan 8.360 nan 0.000 0.459 29 V N 6.201 126.141 119.914 0.042 0.000 2.432 29 V HA 0.227 4.348 4.120 0.001 0.000 0.275 29 V C 0.365 176.508 176.094 0.081 0.000 1.043 29 V CA -0.272 62.017 62.300 -0.018 0.000 0.925 29 V CB 0.807 32.543 31.823 -0.145 0.000 0.985 29 V HN 0.537 nan 8.190 nan 0.000 0.466 30 V N 2.349 122.315 119.914 0.086 0.000 3.155 30 V HA 1.045 5.165 4.120 0.001 0.000 0.313 30 V C -0.103 176.151 176.094 0.266 0.000 1.162 30 V CA -1.026 61.389 62.300 0.192 0.000 1.048 30 V CB 2.024 33.921 31.823 0.123 0.000 1.092 30 V HN 0.962 nan 8.190 nan 0.000 0.447 31 A N 1.717 124.737 122.820 0.333 0.000 2.318 31 A HA 0.868 5.189 4.320 0.001 0.000 0.324 31 A C -0.735 176.999 177.584 0.250 0.000 1.170 31 A CA -0.687 51.553 52.037 0.337 0.000 0.810 31 A CB 0.716 19.883 19.000 0.278 0.000 1.198 31 A HN 0.930 nan 8.150 nan 0.000 0.484 32 L N 2.344 123.691 121.223 0.206 0.000 2.313 32 L HA 0.472 4.812 4.340 0.001 0.000 0.283 32 L C 0.265 177.292 176.870 0.261 0.000 1.013 32 L CA -0.481 54.470 54.840 0.186 0.000 0.816 32 L CB 1.743 43.880 42.059 0.130 0.000 1.236 32 L HN 0.743 nan 8.230 nan 0.000 0.419 33 K N 5.015 125.554 120.400 0.232 0.000 2.281 33 K HA 0.273 4.594 4.320 0.001 0.000 0.272 33 K C -0.628 175.983 176.600 0.019 0.000 1.048 33 K CA -0.592 55.753 56.287 0.098 0.000 0.898 33 K CB 1.021 33.595 32.500 0.123 0.000 1.128 33 K HN 0.484 nan 8.250 nan 0.000 0.460 34 K N 5.438 125.829 120.400 -0.015 0.000 2.156 34 K HA 0.305 4.625 4.320 0.001 0.000 0.271 34 K C -1.065 175.421 176.600 -0.191 0.000 0.995 34 K CA -0.541 55.603 56.287 -0.239 0.000 0.890 34 K CB 0.767 33.190 32.500 -0.129 0.000 1.073 34 K HN 0.517 nan 8.250 nan 0.000 0.454 35 I N 4.373 124.809 120.570 -0.224 0.000 2.447 35 I HA 0.313 4.483 4.170 0.001 0.000 0.287 35 I C -0.558 175.501 176.117 -0.097 0.000 1.023 35 I CA -0.843 60.411 61.300 -0.076 0.000 1.083 35 I CB 1.942 39.963 38.000 0.036 0.000 1.245 35 I HN 0.547 nan 8.210 nan 0.000 0.434 36 R N 5.844 126.317 120.500 -0.044 0.000 2.340 36 R HA 0.445 4.785 4.340 0.001 0.000 0.300 36 R C 0.334 176.634 176.300 -0.001 0.000 1.069 36 R CA -0.319 55.766 56.100 -0.024 0.000 0.984 36 R CB 0.899 31.198 30.300 -0.002 0.000 1.003 36 R HN 0.641 nan 8.270 nan 0.000 0.459 37 L N 0.920 122.150 121.223 0.011 0.000 2.349 37 L HA 0.167 4.508 4.340 0.001 0.000 0.200 37 L C 0.206 177.094 176.870 0.029 0.000 1.064 37 L CA 0.059 54.913 54.840 0.024 0.000 0.821 37 L CB -0.106 41.980 42.059 0.045 0.000 1.027 37 L HN 0.660 nan 8.230 nan 0.000 0.476 38 D N -0.859 119.562 120.400 0.035 0.000 4.854 38 D HA -0.174 4.467 4.640 0.001 0.000 0.132 38 D C 0.367 176.691 176.300 0.039 0.000 0.676 38 D CA 1.586 55.606 54.000 0.033 0.000 1.049 38 D CB -0.718 40.097 40.800 0.025 0.000 0.653 38 D HN 0.340 nan 8.370 nan 0.000 0.588 39 T N -1.164 113.410 114.554 0.034 0.000 2.518 39 T HA 0.028 4.378 4.350 0.001 0.000 0.223 39 T C -1.572 173.143 174.700 0.025 0.000 1.851 39 T CA -0.310 61.810 62.100 0.033 0.000 0.945 39 T CB -0.057 68.828 68.868 0.028 0.000 2.262 39 T HN 0.336 nan 8.240 nan 0.000 0.378 40 E N 3.370 123.582 120.200 0.020 0.000 3.212 40 E HA -0.066 4.285 4.350 0.001 0.000 0.266 40 E C 0.211 176.821 176.600 0.017 0.000 0.836 40 E CA 1.711 58.121 56.400 0.017 0.000 1.012 40 E CB -0.853 28.856 29.700 0.014 0.000 0.777 40 E HN 0.785 nan 8.360 nan 0.000 0.505 41 T N -0.120 114.444 114.554 0.016 0.000 2.607 41 T HA 0.058 4.408 4.350 0.001 0.000 0.217 41 T C 0.199 174.907 174.700 0.014 0.000 2.230 41 T CA -0.782 61.326 62.100 0.014 0.000 0.921 41 T CB 0.197 69.073 68.868 0.014 0.000 2.381 41 T HN 0.156 nan 8.240 nan 0.000 0.330 42 E N 1.279 121.486 120.200 0.012 0.000 2.660 42 E HA 0.495 4.845 4.350 0.001 0.000 0.216 42 E C 0.928 177.536 176.600 0.013 0.000 0.986 42 E CA 0.705 57.111 56.400 0.009 0.000 1.037 42 E CB 0.621 30.321 29.700 0.001 0.000 1.041 42 E HN 1.184 nan 8.360 nan 0.000 0.480 43 G N 0.665 109.479 108.800 0.024 0.000 2.593 43 G HA2 -0.296 3.665 3.960 0.001 0.000 0.237 43 G HA3 -0.296 3.665 3.960 0.001 0.000 0.237 43 G C -0.098 174.810 174.900 0.012 0.000 1.312 43 G CA -0.339 44.783 45.100 0.037 0.000 0.896 43 G HN 0.060 nan 8.290 nan 0.000 0.574 44 V N 3.576 123.490 119.914 -0.000 0.000 2.521 44 V HA 0.367 4.487 4.120 0.001 0.000 0.286 44 V C -0.986 175.071 176.094 -0.062 0.000 1.034 44 V CA -0.144 62.118 62.300 -0.064 0.000 1.045 44 V CB 0.756 32.512 31.823 -0.112 0.000 0.974 44 V HN 0.726 nan 8.190 nan 0.000 0.480 45 P HA 0.096 nan 4.420 nan 0.000 0.272 45 P C 0.961 178.177 177.300 -0.140 0.000 1.223 45 P CA -0.097 62.938 63.100 -0.108 0.000 0.784 45 P CB 0.763 32.375 31.700 -0.146 0.000 0.923 46 S N 1.358 116.984 115.700 -0.124 0.000 2.383 46 S HA -0.165 4.306 4.470 0.001 0.000 0.229 46 S C 1.731 176.229 174.600 -0.171 0.000 1.030 46 S CA 2.247 60.379 58.200 -0.112 0.000 1.002 46 S CB -1.346 61.809 63.200 -0.075 0.000 0.829 46 S HN 0.699 nan 8.310 nan 0.000 0.467 47 T N -0.213 114.161 114.554 -0.300 0.000 2.788 47 T HA 0.106 4.457 4.350 0.001 0.000 0.268 47 T C 1.978 176.409 174.700 -0.448 0.000 1.044 47 T CA 1.314 63.152 62.100 -0.437 0.000 1.139 47 T CB -0.932 67.444 68.868 -0.821 0.000 0.867 47 T HN 0.493 nan 8.240 nan 0.000 0.454 48 A N 1.222 123.763 122.820 -0.466 0.000 1.897 48 A HA 0.214 4.535 4.320 0.001 0.000 0.215 48 A C 2.369 179.926 177.584 -0.044 0.000 1.181 48 A CA 0.937 52.906 52.037 -0.114 0.000 0.620 48 A CB -0.805 18.184 19.000 -0.020 0.000 0.821 48 A HN 0.525 nan 8.150 nan 0.000 0.443 49 I N -0.464 120.058 120.570 -0.079 0.000 2.099 49 I HA -0.335 3.836 4.170 0.001 0.000 0.239 49 I C 2.811 178.918 176.117 -0.016 0.000 1.066 49 I CA 1.738 63.014 61.300 -0.040 0.000 1.324 49 I CB -0.275 37.699 38.000 -0.044 0.000 1.037 49 I HN 0.300 nan 8.210 nan 0.000 0.401 50 R N 0.186 120.671 120.500 -0.025 0.000 2.083 50 R HA -0.251 4.089 4.340 0.001 0.000 0.237 50 R C 2.258 178.591 176.300 0.055 0.000 1.137 50 R CA 1.932 58.037 56.100 0.009 0.000 0.951 50 R CB -0.508 29.792 30.300 -0.001 0.000 0.851 50 R HN 0.433 nan 8.270 nan 0.000 0.434 51 E N 0.836 121.087 120.200 0.084 0.000 2.118 51 E HA -0.198 4.153 4.350 0.001 0.000 0.195 51 E C 1.861 178.536 176.600 0.125 0.000 0.992 51 E CA 1.192 57.702 56.400 0.183 0.000 0.804 51 E CB 0.013 29.901 29.700 0.314 0.000 0.741 51 E HN 0.316 nan 8.360 nan 0.000 0.458 52 I N 0.682 121.298 120.570 0.078 0.000 2.193 52 I HA -0.240 3.931 4.170 0.001 0.000 0.240 52 I C 2.693 178.816 176.117 0.010 0.000 1.084 52 I CA 1.114 62.431 61.300 0.028 0.000 1.365 52 I CB -0.332 37.673 38.000 0.008 0.000 1.064 52 I HN 0.177 nan 8.210 nan 0.000 0.410 53 S N 1.664 117.372 115.700 0.015 0.000 2.359 53 S HA -0.182 4.288 4.470 0.001 0.000 0.224 53 S C 1.990 176.596 174.600 0.011 0.000 1.035 53 S CA 1.242 59.448 58.200 0.010 0.000 1.018 53 S CB -1.055 62.150 63.200 0.008 0.000 0.876 53 S HN 0.389 nan 8.310 nan 0.000 0.448 54 L N -0.026 121.209 121.223 0.021 0.000 2.109 54 L HA 0.067 4.407 4.340 0.001 0.000 0.207 54 L C 2.567 179.409 176.870 -0.046 0.000 1.086 54 L CA 0.479 55.330 54.840 0.018 0.000 0.760 54 L CB -0.587 41.517 42.059 0.076 0.000 0.910 54 L HN 0.264 nan 8.230 nan 0.000 0.437 55 L N 0.314 121.482 121.223 -0.091 0.000 2.201 55 L HA -0.144 4.196 4.340 0.001 0.000 0.212 55 L C 2.328 179.155 176.870 -0.072 0.000 1.105 55 L CA 1.644 56.376 54.840 -0.181 0.000 0.775 55 L CB -0.717 41.257 42.059 -0.142 0.000 0.913 55 L HN 0.167 nan 8.230 nan 0.000 0.440 56 K N -0.550 119.833 120.400 -0.028 0.000 2.362 56 K HA -0.089 4.232 4.320 0.001 0.000 0.200 56 K C 1.127 177.747 176.600 0.033 0.000 1.046 56 K CA 0.710 56.997 56.287 -0.001 0.000 0.952 56 K CB 0.048 32.548 32.500 -0.000 0.000 0.753 56 K HN 0.425 nan 8.250 nan 0.000 0.466 57 E N 0.438 120.667 120.200 0.047 0.000 2.444 57 E HA 0.082 4.433 4.350 0.001 0.000 0.191 57 E C -0.371 176.357 176.600 0.214 0.000 1.041 57 E CA 0.074 56.545 56.400 0.118 0.000 0.883 57 E CB 0.344 30.099 29.700 0.092 0.000 1.024 57 E HN 0.159 nan 8.360 nan 0.000 0.470 58 L N 1.934 123.242 121.223 0.141 0.000 2.488 58 L HA 0.256 4.597 4.340 0.001 0.000 0.250 58 L C -0.480 176.483 176.870 0.156 0.000 1.280 58 L CA -0.339 54.634 54.840 0.221 0.000 0.929 58 L CB 0.675 42.739 42.059 0.009 0.000 1.200 58 L HN 0.028 nan 8.230 nan 0.000 0.495 59 N N 1.777 120.589 118.700 0.186 0.000 2.462 59 N HA 0.317 5.057 4.740 0.001 0.000 0.242 59 N C -0.955 174.439 175.510 -0.193 0.000 1.010 59 N CA -0.320 52.734 53.050 0.007 0.000 0.939 59 N CB 0.702 39.213 38.487 0.039 0.000 1.127 59 N HN 0.512 nan 8.380 nan 0.000 0.509 60 H N 2.718 121.574 119.070 -0.357 0.000 3.079 60 H HA 0.280 4.837 4.556 0.001 0.000 0.356 60 H C -2.183 172.950 175.328 -0.324 0.000 1.221 60 H CA -1.291 54.404 56.048 -0.587 0.000 1.185 60 H CB 1.896 31.030 29.762 -1.047 0.000 1.882 60 H HN 0.338 nan 8.280 nan 0.000 0.543 61 P HA -0.043 nan 4.420 nan 0.000 0.225 61 P C -0.271 176.999 177.300 -0.050 0.000 1.148 61 P CA 1.159 64.093 63.100 -0.277 0.000 0.779 61 P CB 0.192 31.710 31.700 -0.304 0.000 0.780 62 N N -0.939 117.877 118.700 0.193 0.000 2.275 62 N HA 0.258 4.998 4.740 0.001 0.000 0.236 62 N C -0.189 175.354 175.510 0.055 0.000 1.154 62 N CA -0.136 52.967 53.050 0.088 0.000 0.866 62 N CB 0.368 38.895 38.487 0.067 0.000 1.093 62 N HN 0.110 nan 8.380 nan 0.000 0.515 63 I N 0.469 121.077 120.570 0.063 0.000 2.545 63 I HA 0.240 4.410 4.170 0.001 0.000 0.292 63 I C -0.167 175.974 176.117 0.039 0.000 1.040 63 I CA -1.131 60.208 61.300 0.065 0.000 1.068 63 I CB 2.286 40.301 38.000 0.026 0.000 1.251 63 I HN -0.188 nan 8.210 nan 0.000 0.424 64 V N 6.633 126.591 119.914 0.073 0.000 2.872 64 V HA 0.077 4.197 4.120 0.001 0.000 0.307 64 V C 0.245 176.401 176.094 0.103 0.000 1.072 64 V CA 0.153 62.500 62.300 0.079 0.000 1.148 64 V CB 0.796 32.671 31.823 0.087 0.000 0.954 64 V HN 0.642 nan 8.190 nan 0.000 0.490 65 K N 5.273 125.743 120.400 0.118 0.000 2.227 65 K HA 0.378 4.698 4.320 0.001 0.000 0.280 65 K C -0.706 175.975 176.600 0.136 0.000 1.041 65 K CA -0.555 55.787 56.287 0.093 0.000 0.905 65 K CB 1.400 33.933 32.500 0.054 0.000 1.068 65 K HN 0.543 nan 8.250 nan 0.000 0.470 66 L N 4.968 126.203 121.223 0.021 0.000 2.290 66 L HA 0.157 4.498 4.340 0.001 0.000 0.284 66 L C 0.230 177.024 176.870 -0.127 0.000 1.078 66 L CA 0.370 55.096 54.840 -0.191 0.000 0.815 66 L CB 0.542 42.450 42.059 -0.250 0.000 1.162 66 L HN 0.712 nan 8.230 nan 0.000 0.435 67 L N 2.909 124.052 121.223 -0.133 0.000 2.470 67 L HA 0.420 4.760 4.340 0.001 0.000 0.219 67 L C -0.063 176.778 176.870 -0.049 0.000 1.071 67 L CA 0.142 54.952 54.840 -0.049 0.000 0.850 67 L CB 0.071 42.134 42.059 0.007 0.000 1.040 67 L HN 0.625 nan 8.230 nan 0.000 0.475 68 D N -1.699 118.645 120.400 -0.095 0.000 2.683 68 D HA 0.375 5.015 4.640 0.001 0.000 0.246 68 D C -1.579 174.677 176.300 -0.075 0.000 1.238 68 D CA -0.167 53.805 54.000 -0.046 0.000 0.759 68 D CB 2.737 43.551 40.800 0.022 0.000 1.349 68 D HN -0.350 nan 8.370 nan 0.000 0.426 69 V N 2.455 122.358 119.914 -0.018 0.000 2.482 69 V HA 0.522 4.642 4.120 0.001 0.000 0.295 69 V C -0.230 175.909 176.094 0.076 0.000 1.026 69 V CA -0.552 61.753 62.300 0.007 0.000 0.856 69 V CB 1.549 33.375 31.823 0.005 0.000 1.001 69 V HN 0.428 nan 8.190 nan 0.000 0.424 70 I N 4.222 124.868 120.570 0.127 0.000 2.390 70 I HA 0.369 4.540 4.170 0.001 0.000 0.283 70 I C -0.045 176.224 176.117 0.255 0.000 1.016 70 I CA -0.305 61.099 61.300 0.172 0.000 1.151 70 I CB 1.073 39.162 38.000 0.149 0.000 1.293 70 I HN 0.704 nan 8.210 nan 0.000 0.458 71 H N 6.198 125.328 119.070 0.100 0.000 2.565 71 H HA 0.296 4.852 4.556 0.001 0.000 0.231 71 H C 0.101 175.478 175.328 0.081 0.000 1.692 71 H CA -0.588 55.510 56.048 0.084 0.000 1.269 71 H CB 0.359 30.152 29.762 0.052 0.000 1.615 71 H HN 0.585 nan 8.280 nan 0.000 0.554 72 T N 0.527 115.240 114.554 0.266 0.000 2.589 72 T HA -0.135 4.215 4.350 0.001 0.000 0.342 72 T C 1.396 176.169 174.700 0.122 0.000 1.044 72 T CA -0.250 61.944 62.100 0.157 0.000 1.020 72 T CB 0.887 69.869 68.868 0.191 0.000 1.070 72 T HN 0.665 nan 8.240 nan 0.000 0.524 73 E N 0.112 120.353 120.200 0.068 0.000 2.122 73 E HA -0.098 4.253 4.350 0.001 0.000 0.190 73 E C 1.833 178.483 176.600 0.084 0.000 0.977 73 E CA 0.843 57.269 56.400 0.044 0.000 0.820 73 E CB -0.067 29.645 29.700 0.020 0.000 0.770 73 E HN 0.635 nan 8.360 nan 0.000 0.462 74 N N -0.293 118.459 118.700 0.088 0.000 2.220 74 N HA -0.025 4.716 4.740 0.001 0.000 0.182 74 N C 0.224 175.779 175.510 0.074 0.000 1.023 74 N CA 0.568 53.665 53.050 0.078 0.000 0.856 74 N CB 0.210 38.743 38.487 0.078 0.000 0.997 74 N HN -0.190 nan 8.380 nan 0.000 0.429 75 K N -0.210 120.246 120.400 0.093 0.000 2.482 75 K HA 0.522 4.842 4.320 0.001 0.000 0.257 75 K C -1.920 174.709 176.600 0.049 0.000 0.969 75 K CA -0.710 55.587 56.287 0.017 0.000 0.842 75 K CB 2.548 35.015 32.500 -0.056 0.000 1.359 75 K HN -0.082 nan 8.250 nan 0.000 0.441 76 L N 2.013 123.173 121.223 -0.105 0.000 2.356 76 L HA 0.537 4.877 4.340 0.001 0.000 0.277 76 L C -1.816 174.938 176.870 -0.194 0.000 0.996 76 L CA -0.249 54.549 54.840 -0.070 0.000 0.822 76 L CB 0.874 42.849 42.059 -0.139 0.000 1.256 76 L HN 0.564 nan 8.230 nan 0.000 0.413 77 Y N 5.044 125.355 120.300 0.019 0.000 2.364 77 Y HA 0.597 5.147 4.550 0.001 0.000 0.340 77 Y C -0.512 175.358 175.900 -0.050 0.000 0.975 77 Y CA -0.747 57.347 58.100 -0.009 0.000 1.089 77 Y CB 1.787 40.224 38.460 -0.038 0.000 1.192 77 Y HN 0.344 nan 8.280 nan 0.000 0.454 78 L N 4.693 125.950 121.223 0.057 0.000 2.296 78 L HA 0.606 4.946 4.340 0.001 0.000 0.286 78 L C -0.886 175.876 176.870 -0.180 0.000 1.023 78 L CA -1.120 53.648 54.840 -0.121 0.000 0.812 78 L CB 1.226 43.193 42.059 -0.154 0.000 1.223 78 L HN 0.309 nan 8.230 nan 0.000 0.421 79 V N 3.608 123.336 119.914 -0.310 0.000 2.347 79 V HA 0.459 4.579 4.120 0.001 0.000 0.280 79 V C -0.332 175.597 176.094 -0.274 0.000 1.021 79 V CA -0.299 61.869 62.300 -0.219 0.000 0.847 79 V CB 1.152 32.860 31.823 -0.192 0.000 0.990 79 V HN 0.416 nan 8.190 nan 0.000 0.444 80 F N 1.950 121.908 119.950 0.013 0.000 2.556 80 F HA 0.504 5.031 4.527 0.000 0.000 0.327 80 F C 0.821 176.659 175.800 0.063 0.000 1.059 80 F CA -1.040 56.980 58.000 0.032 0.000 0.953 80 F CB 1.339 40.355 39.000 0.027 0.000 1.227 80 F HN 0.629 nan 8.300 nan 0.000 0.478 81 E N 0.707 121.059 120.200 0.253 0.000 2.436 81 E HA 0.056 4.407 4.350 0.001 0.000 0.262 81 E C -1.409 175.326 176.600 0.225 0.000 1.063 81 E CA -0.197 56.322 56.400 0.198 0.000 0.944 81 E CB 0.743 30.522 29.700 0.131 0.000 0.950 81 E HN 0.476 nan 8.360 nan 0.000 0.444 82 F N 2.296 122.287 119.950 0.069 0.000 2.411 82 F HA 0.382 4.909 4.527 0.001 0.000 0.352 82 F C -1.153 174.660 175.800 0.022 0.000 1.123 82 F CA -0.894 57.130 58.000 0.039 0.000 1.044 82 F CB 0.793 39.812 39.000 0.033 0.000 1.135 82 F HN 0.392 nan 8.300 nan 0.000 0.461 83 L N 4.659 125.586 121.223 -0.494 0.000 2.376 83 L HA 0.332 4.672 4.340 0.001 0.000 0.267 83 L C 1.335 178.008 176.870 -0.329 0.000 1.035 83 L CA -0.294 54.392 54.840 -0.258 0.000 0.800 83 L CB 0.902 42.840 42.059 -0.202 0.000 1.290 83 L HN 0.734 nan 8.230 nan 0.000 0.462 84 H N -0.355 118.626 119.070 -0.147 0.000 2.319 84 H HA -0.080 4.476 4.556 0.000 0.000 0.299 84 H C -0.089 175.163 175.328 -0.126 0.000 1.092 84 H CA 1.989 58.003 56.048 -0.057 0.000 1.302 84 H CB 0.395 30.139 29.762 -0.030 0.000 1.373 84 H HN 0.558 nan 8.280 nan 0.000 0.497 85 Q N -0.255 119.513 119.800 -0.053 0.000 2.804 85 Q HA 0.155 4.495 4.340 0.001 0.000 0.302 85 Q C -1.679 174.249 176.000 -0.120 0.000 0.885 85 Q CA -0.686 55.061 55.803 -0.093 0.000 0.759 85 Q CB 1.272 30.051 28.738 0.068 0.000 1.465 85 Q HN 0.332 nan 8.270 nan 0.000 0.432 86 D N 0.016 120.355 120.400 -0.101 0.000 2.283 86 D HA 0.237 4.877 4.640 0.001 0.000 0.248 86 D C 0.718 177.002 176.300 -0.026 0.000 1.072 86 D CA -0.809 53.130 54.000 -0.102 0.000 0.929 86 D CB 1.153 41.887 40.800 -0.111 0.000 1.182 86 D HN 0.504 nan 8.370 nan 0.000 0.433 87 L N 1.228 122.422 121.223 -0.048 0.000 2.189 87 L HA -0.168 4.173 4.340 0.001 0.000 0.214 87 L C 2.029 178.965 176.870 0.109 0.000 1.097 87 L CA 1.798 56.665 54.840 0.046 0.000 0.764 87 L CB -0.653 41.387 42.059 -0.032 0.000 0.900 87 L HN 0.661 nan 8.230 nan 0.000 0.436 88 K N -0.226 120.199 120.400 0.043 0.000 1.973 88 K HA -0.226 4.094 4.320 0.001 0.000 0.212 88 K C 2.125 178.766 176.600 0.069 0.000 1.047 88 K CA 1.875 58.190 56.287 0.047 0.000 0.937 88 K CB -0.115 32.390 32.500 0.007 0.000 0.721 88 K HN 0.305 nan 8.250 nan 0.000 0.440 89 K N -0.143 120.296 120.400 0.065 0.000 2.113 89 K HA -0.188 4.133 4.320 0.001 0.000 0.208 89 K C 2.050 178.732 176.600 0.137 0.000 1.047 89 K CA 1.686 58.020 56.287 0.079 0.000 0.928 89 K CB -0.331 32.212 32.500 0.072 0.000 0.716 89 K HN 0.157 nan 8.250 nan 0.000 0.446 90 F N 1.360 121.322 119.950 0.020 0.000 2.171 90 F HA -0.120 4.408 4.527 0.000 0.000 0.300 90 F C 2.043 177.870 175.800 0.045 0.000 1.090 90 F CA 1.401 59.424 58.000 0.039 0.000 1.293 90 F CB -0.073 38.962 39.000 0.059 0.000 1.013 90 F HN -0.079 nan 8.300 nan 0.000 0.486 91 M N -0.210 119.402 119.600 0.020 0.000 2.200 91 M HA -0.168 4.312 4.480 0.001 0.000 0.265 91 M C 1.320 177.566 176.300 -0.091 0.000 1.066 91 M CA 1.502 56.757 55.300 -0.075 0.000 1.127 91 M CB -0.328 32.291 32.600 0.031 0.000 1.379 91 M HN -0.052 nan 8.290 nan 0.000 0.420 92 D N 0.303 120.682 120.400 -0.035 0.000 2.347 92 D HA 0.016 4.656 4.640 0.001 0.000 0.215 92 D C 0.871 177.138 176.300 -0.055 0.000 0.976 92 D CA 0.699 54.682 54.000 -0.028 0.000 0.884 92 D CB 0.015 40.819 40.800 0.007 0.000 0.915 92 D HN 0.277 nan 8.370 nan 0.000 0.526 93 A N -0.196 122.566 122.820 -0.096 0.000 2.842 93 A HA 0.472 4.793 4.320 0.001 0.000 0.298 93 A C 0.620 177.960 177.584 -0.407 0.000 1.293 93 A CA -0.335 51.627 52.037 -0.125 0.000 0.959 93 A CB 0.346 19.352 19.000 0.011 0.000 1.119 93 A HN -0.047 nan 8.150 nan 0.000 0.564 94 S N -1.879 113.628 115.700 -0.322 0.000 2.725 94 S HA 0.103 4.573 4.470 0.001 0.000 0.196 94 S C 1.359 175.860 174.600 -0.165 0.000 0.803 94 S CA 0.186 58.212 58.200 -0.289 0.000 1.452 94 S CB -0.698 62.182 63.200 -0.533 0.000 1.273 94 S HN 0.831 nan 8.310 nan 0.000 0.575 95 A N 1.783 124.536 122.820 -0.113 0.000 1.902 95 A HA 0.069 4.390 4.320 0.001 0.000 0.217 95 A C 1.792 179.339 177.584 -0.062 0.000 1.181 95 A CA 1.363 53.355 52.037 -0.076 0.000 0.623 95 A CB -0.607 18.363 19.000 -0.051 0.000 0.818 95 A HN 0.482 nan 8.150 nan 0.000 0.443 96 L N -1.298 119.893 121.223 -0.053 0.000 2.179 96 L HA -0.060 4.280 4.340 0.001 0.000 0.208 96 L C 2.479 179.324 176.870 -0.042 0.000 1.096 96 L CA 1.520 56.335 54.840 -0.042 0.000 0.779 96 L CB -0.485 41.556 42.059 -0.030 0.000 0.922 96 L HN 0.323 nan 8.230 nan 0.000 0.443 97 T N -1.101 113.424 114.554 -0.049 0.000 3.033 97 T HA 0.276 4.627 4.350 0.001 0.000 0.248 97 T C 0.790 175.460 174.700 -0.050 0.000 1.040 97 T CA 0.705 62.781 62.100 -0.041 0.000 1.133 97 T CB 0.285 69.134 68.868 -0.032 0.000 0.895 97 T HN 0.465 nan 8.240 nan 0.000 0.465 98 G N 1.650 110.405 108.800 -0.075 0.000 3.039 98 G HA2 -0.127 3.833 3.960 0.001 0.000 0.686 98 G HA3 -0.127 3.833 3.960 0.001 0.000 0.686 98 G C -0.551 174.309 174.900 -0.067 0.000 1.066 98 G CA -1.017 44.041 45.100 -0.070 0.000 0.774 98 G HN 0.467 nan 8.290 nan 0.000 0.591 99 I N 4.031 124.561 120.570 -0.068 0.000 2.598 99 I HA 0.161 4.331 4.170 0.001 0.000 0.284 99 I C -1.267 174.862 176.117 0.020 0.000 1.140 99 I CA -1.445 59.846 61.300 -0.014 0.000 1.420 99 I CB 0.629 38.668 38.000 0.065 0.000 1.387 99 I HN 0.288 nan 8.210 nan 0.000 0.553 100 P HA 0.034 nan 4.420 nan 0.000 0.268 100 P C 0.838 178.150 177.300 0.019 0.000 1.208 100 P CA -0.151 62.957 63.100 0.014 0.000 0.777 100 P CB 0.611 32.314 31.700 0.005 0.000 0.875 101 L N 2.740 123.978 121.223 0.026 0.000 2.042 101 L HA -0.134 4.207 4.340 0.001 0.000 0.210 101 L C -0.604 176.280 176.870 0.024 0.000 1.076 101 L CA 1.986 56.860 54.840 0.056 0.000 0.749 101 L CB -2.160 39.940 42.059 0.069 0.000 0.893 101 L HN 0.378 nan 8.230 nan 0.000 0.432 102 P HA -0.188 nan 4.420 nan 0.000 0.216 102 P C 1.786 179.031 177.300 -0.092 0.000 1.150 102 P CA 1.068 64.129 63.100 -0.066 0.000 0.837 102 P CB 0.075 31.735 31.700 -0.067 0.000 0.786 103 L N -0.680 120.471 121.223 -0.119 0.000 2.017 103 L HA -0.128 4.213 4.340 0.001 0.000 0.208 103 L C 2.201 178.893 176.870 -0.296 0.000 1.073 103 L CA 1.680 56.352 54.840 -0.281 0.000 0.745 103 L CB -1.220 40.672 42.059 -0.278 0.000 0.894 103 L HN -0.136 nan 8.230 nan 0.000 0.432 104 I N -0.216 120.317 120.570 -0.063 0.000 2.113 104 I HA -0.409 3.762 4.170 0.001 0.000 0.242 104 I C 2.598 178.816 176.117 0.167 0.000 1.064 104 I CA 2.095 63.465 61.300 0.117 0.000 1.320 104 I CB -0.512 37.623 38.000 0.225 0.000 1.028 104 I HN 0.341 nan 8.210 nan 0.000 0.406 105 K N 0.370 120.847 120.400 0.129 0.000 2.147 105 K HA -0.203 4.117 4.320 0.001 0.000 0.205 105 K C 2.315 179.033 176.600 0.197 0.000 1.049 105 K CA 1.730 58.106 56.287 0.147 0.000 0.936 105 K CB -0.068 32.347 32.500 -0.141 0.000 0.722 105 K HN 0.164 nan 8.250 nan 0.000 0.446 106 S N -0.416 115.327 115.700 0.071 0.000 2.355 106 S HA -0.133 4.338 4.470 0.001 0.000 0.222 106 S C 1.821 176.572 174.600 0.252 0.000 1.031 106 S CA 0.851 59.108 58.200 0.095 0.000 0.993 106 S CB -0.360 62.820 63.200 -0.033 0.000 0.859 106 S HN 0.396 nan 8.310 nan 0.000 0.453 107 Y N 1.280 121.630 120.300 0.083 0.000 2.207 107 Y HA -0.032 4.519 4.550 0.000 0.000 0.287 107 Y C 2.267 178.197 175.900 0.050 0.000 1.156 107 Y CA 0.648 58.780 58.100 0.053 0.000 1.182 107 Y CB -1.157 37.338 38.460 0.059 0.000 0.979 107 Y HN 0.316 nan 8.280 nan 0.000 0.521 108 L N -1.091 120.293 121.223 0.269 0.000 2.044 108 L HA -0.149 4.191 4.340 0.001 0.000 0.205 108 L C 2.218 179.156 176.870 0.113 0.000 1.075 108 L CA 1.453 56.387 54.840 0.158 0.000 0.747 108 L CB -1.186 40.910 42.059 0.063 0.000 0.903 108 L HN 0.087 nan 8.230 nan 0.000 0.435 109 F N 0.348 120.252 119.950 -0.078 0.000 2.161 109 F HA -0.255 4.272 4.527 0.001 0.000 0.300 109 F C 2.452 178.090 175.800 -0.269 0.000 1.089 109 F CA 1.979 59.648 58.000 -0.550 0.000 1.282 109 F CB -0.305 38.402 39.000 -0.488 0.000 1.010 109 F HN 0.271 nan 8.300 nan 0.000 0.485 110 Q N -0.136 119.641 119.800 -0.038 0.000 2.049 110 Q HA -0.148 4.192 4.340 0.001 0.000 0.198 110 Q C 2.368 178.288 176.000 -0.134 0.000 0.971 110 Q CA 1.732 57.486 55.803 -0.081 0.000 0.833 110 Q CB -0.288 28.480 28.738 0.049 0.000 0.896 110 Q HN 0.442 nan 8.270 nan 0.000 0.434 111 L N 0.354 121.517 121.223 -0.100 0.000 2.046 111 L HA -0.217 4.123 4.340 0.001 0.000 0.208 111 L C 2.295 179.069 176.870 -0.161 0.000 1.077 111 L CA 0.975 55.742 54.840 -0.122 0.000 0.747 111 L CB -0.404 41.599 42.059 -0.093 0.000 0.896 111 L HN 0.233 nan 8.230 nan 0.000 0.432 112 L N -0.872 120.238 121.223 -0.189 0.000 2.093 112 L HA -0.221 4.119 4.340 0.001 0.000 0.208 112 L C 2.660 179.372 176.870 -0.263 0.000 1.085 112 L CA 1.203 55.918 54.840 -0.208 0.000 0.755 112 L CB -0.389 41.542 42.059 -0.214 0.000 0.904 112 L HN 0.325 nan 8.230 nan 0.000 0.435 113 Q N -0.586 119.006 119.800 -0.348 0.000 2.172 113 Q HA -0.108 4.232 4.340 0.001 0.000 0.200 113 Q C 2.309 178.121 176.000 -0.313 0.000 0.964 113 Q CA 1.241 56.864 55.803 -0.301 0.000 0.855 113 Q CB -0.284 28.287 28.738 -0.278 0.000 0.918 113 Q HN 0.591 nan 8.270 nan 0.000 0.444 114 G N 0.927 109.542 108.800 -0.308 0.000 2.404 114 G HA2 -0.239 3.721 3.960 0.001 0.000 0.215 114 G HA3 -0.239 3.721 3.960 0.001 0.000 0.215 114 G C 1.344 176.093 174.900 -0.251 0.000 1.174 114 G CA 0.489 45.360 45.100 -0.383 0.000 0.780 114 G HN 0.240 nan 8.290 nan 0.000 0.537 115 L N 1.245 122.336 121.223 -0.221 0.000 2.093 115 L HA 0.262 4.602 4.340 0.001 0.000 0.208 115 L C 3.008 179.670 176.870 -0.346 0.000 1.085 115 L CA 1.948 56.616 54.840 -0.288 0.000 0.755 115 L CB -0.570 41.324 42.059 -0.276 0.000 0.904 115 L HN 0.219 nan 8.230 nan 0.000 0.435 116 A N -1.189 121.513 122.820 -0.197 0.000 1.969 116 A HA -0.231 4.090 4.320 0.001 0.000 0.218 116 A C 2.231 179.807 177.584 -0.013 0.000 1.169 116 A CA 1.614 53.613 52.037 -0.065 0.000 0.635 116 A CB -1.055 17.928 19.000 -0.029 0.000 0.810 116 A HN 0.530 nan 8.150 nan 0.000 0.445 117 F N 0.381 120.181 119.950 -0.251 0.000 2.113 117 F HA -0.222 4.306 4.527 0.001 0.000 0.297 117 F C 2.469 178.147 175.800 -0.203 0.000 1.103 117 F CA 1.716 59.551 58.000 -0.276 0.000 1.248 117 F CB -0.568 38.095 39.000 -0.561 0.000 0.999 117 F HN 0.303 nan 8.300 nan 0.000 0.475 118 C N 0.254 119.540 119.300 -0.022 0.000 2.398 118 C HA -0.236 4.224 4.460 0.001 0.000 0.276 118 C C 2.719 177.829 174.990 0.200 0.000 1.222 118 C CA 1.361 60.421 59.018 0.070 0.000 1.746 118 C CB -1.627 26.223 27.740 0.184 0.000 2.039 118 C HN 0.528 nan 8.230 nan 0.000 0.470 119 H N 0.938 120.094 119.070 0.143 0.000 2.395 119 H HA -0.049 4.507 4.556 0.001 0.000 0.299 119 H C 2.529 177.971 175.328 0.191 0.000 1.070 119 H CA 1.861 58.070 56.048 0.269 0.000 1.356 119 H CB -0.787 29.115 29.762 0.233 0.000 1.401 119 H HN 0.622 nan 8.280 nan 0.000 0.524 120 S N 0.230 116.044 115.700 0.191 0.000 2.515 120 S HA -0.111 4.360 4.470 0.001 0.000 0.231 120 S C 0.920 175.580 174.600 0.100 0.000 0.987 120 S CA 0.648 58.913 58.200 0.108 0.000 0.936 120 S CB -0.239 62.998 63.200 0.062 0.000 0.766 120 S HN 0.369 nan 8.310 nan 0.000 0.528 121 H N 1.985 120.932 119.070 -0.205 0.000 2.488 121 H HA 0.380 4.937 4.556 0.001 0.000 0.294 121 H C 0.401 175.606 175.328 -0.205 0.000 1.088 121 H CA -0.068 55.837 56.048 -0.239 0.000 1.086 121 H CB -0.141 29.436 29.762 -0.308 0.000 1.569 121 H HN 0.529 nan 8.280 nan 0.000 0.548 122 R N -1.853 118.525 120.500 -0.203 0.000 3.416 122 R HA -0.142 4.198 4.340 0.001 0.000 0.263 122 R C -1.427 174.691 176.300 -0.303 0.000 1.053 122 R CA 0.489 56.134 56.100 -0.758 0.000 0.705 122 R CB -3.278 26.500 30.300 -0.869 0.000 1.124 122 R HN 0.079 nan 8.270 nan 0.000 0.444 123 V N 1.268 121.308 119.914 0.210 0.000 2.409 123 V HA 0.433 4.553 4.120 0.001 0.000 0.291 123 V C 0.616 177.046 176.094 0.560 0.000 1.020 123 V CA -0.863 61.643 62.300 0.343 0.000 0.848 123 V CB 1.772 33.777 31.823 0.302 0.000 0.990 123 V HN 0.316 nan 8.190 nan 0.000 0.430 124 L N 4.344 125.845 121.223 0.464 0.000 2.292 124 L HA 0.413 4.753 4.340 0.001 0.000 0.284 124 L C 1.437 178.462 176.870 0.259 0.000 1.065 124 L CA -0.498 54.550 54.840 0.348 0.000 0.806 124 L CB 1.022 43.197 42.059 0.192 0.000 1.175 124 L HN 0.768 nan 8.230 nan 0.000 0.431 125 H N 4.886 124.041 119.070 0.142 0.000 2.317 125 H HA 0.015 4.571 4.556 0.001 0.000 0.304 125 H C 0.710 175.999 175.328 -0.066 0.000 1.067 125 H CA 1.423 57.417 56.048 -0.090 0.000 1.352 125 H CB 0.537 30.157 29.762 -0.236 0.000 1.398 125 H HN 0.609 nan 8.280 nan 0.000 0.510 126 R N -0.238 120.372 120.500 0.183 0.000 3.963 126 R HA -0.168 4.172 4.340 0.001 0.000 0.394 126 R C -0.651 175.710 176.300 0.102 0.000 1.131 126 R CA 1.009 57.170 56.100 0.102 0.000 1.059 126 R CB -1.654 28.678 30.300 0.054 0.000 1.614 126 R HN 0.342 nan 8.270 nan 0.000 0.546 127 D N 0.127 120.688 120.400 0.269 0.000 2.996 127 D HA 0.201 4.841 4.640 0.001 0.000 0.343 127 D C -0.530 175.812 176.300 0.070 0.000 1.574 127 D CA -0.181 53.908 54.000 0.149 0.000 0.773 127 D CB 0.373 41.211 40.800 0.064 0.000 1.241 127 D HN 0.102 nan 8.370 nan 0.000 0.469 128 L N 1.947 123.130 121.223 -0.067 0.000 2.418 128 L HA 0.265 4.605 4.340 0.001 0.000 0.274 128 L C 0.433 177.082 176.870 -0.370 0.000 1.135 128 L CA 0.514 55.154 54.840 -0.334 0.000 0.870 128 L CB 0.252 42.129 42.059 -0.303 0.000 1.154 128 L HN 0.098 nan 8.230 nan 0.000 0.462 129 K N 2.495 122.614 120.400 -0.468 0.000 2.597 129 K HA 0.415 4.736 4.320 0.001 0.000 0.282 129 K C -2.778 173.566 176.600 -0.426 0.000 0.975 129 K CA -1.459 54.372 56.287 -0.759 0.000 0.867 129 K CB 1.391 33.445 32.500 -0.744 0.000 1.465 129 K HN -0.123 nan 8.250 nan 0.000 0.417 130 P HA -0.235 nan 4.420 nan 0.000 0.216 130 P C 0.996 178.215 177.300 -0.135 0.000 1.154 130 P CA 1.430 64.434 63.100 -0.161 0.000 0.865 130 P CB 0.159 31.832 31.700 -0.044 0.000 0.789 131 Q N -1.460 118.262 119.800 -0.130 0.000 2.291 131 Q HA -0.100 4.240 4.340 0.001 0.000 0.206 131 Q C 0.843 176.757 176.000 -0.143 0.000 0.976 131 Q CA 0.855 56.588 55.803 -0.116 0.000 0.875 131 Q CB -0.329 28.342 28.738 -0.110 0.000 0.927 131 Q HN 0.275 nan 8.270 nan 0.000 0.450 132 N N -0.450 118.150 118.700 -0.167 0.000 2.268 132 N HA 0.149 4.889 4.740 0.001 0.000 0.204 132 N C -0.776 174.626 175.510 -0.181 0.000 1.124 132 N CA 0.313 53.268 53.050 -0.159 0.000 0.838 132 N CB 0.635 39.045 38.487 -0.128 0.000 0.994 132 N HN 0.124 nan 8.380 nan 0.000 0.489 133 L N 1.090 122.199 121.223 -0.189 0.000 2.356 133 L HA 0.534 4.874 4.340 0.001 0.000 0.277 133 L C -0.687 176.065 176.870 -0.198 0.000 0.996 133 L CA -0.617 54.104 54.840 -0.198 0.000 0.822 133 L CB 1.971 43.902 42.059 -0.214 0.000 1.256 133 L HN -0.243 nan 8.230 nan 0.000 0.413 134 L N 5.017 126.116 121.223 -0.206 0.000 2.362 134 L HA 0.651 4.992 4.340 0.001 0.000 0.275 134 L C -0.389 176.338 176.870 -0.238 0.000 0.998 134 L CA -0.678 54.035 54.840 -0.211 0.000 0.820 134 L CB 2.199 44.139 42.059 -0.199 0.000 1.270 134 L HN 0.536 nan 8.230 nan 0.000 0.415 135 I N -0.305 120.118 120.570 -0.244 0.000 2.603 135 I HA 0.650 4.820 4.170 0.001 0.000 0.300 135 I C -0.651 175.380 176.117 -0.144 0.000 1.017 135 I CA -0.635 60.506 61.300 -0.265 0.000 1.098 135 I CB 1.948 39.715 38.000 -0.388 0.000 1.279 135 I HN 0.626 nan 8.210 nan 0.000 0.437 136 N N 1.578 120.215 118.700 -0.105 0.000 2.671 136 N HA 0.306 5.047 4.740 0.001 0.000 0.303 136 N C 0.580 176.042 175.510 -0.079 0.000 1.277 136 N CA -0.125 52.902 53.050 -0.039 0.000 0.933 136 N CB 0.548 39.026 38.487 -0.016 0.000 1.190 136 N HN 0.760 nan 8.380 nan 0.000 0.600 137 T N -3.928 110.584 114.554 -0.069 0.000 3.129 137 T HA 0.151 4.501 4.350 0.001 0.000 0.251 137 T C 0.384 175.048 174.700 -0.061 0.000 1.117 137 T CA 0.432 62.454 62.100 -0.130 0.000 1.034 137 T CB -0.437 68.346 68.868 -0.142 0.000 0.968 137 T HN 0.622 nan 8.240 nan 0.000 0.526 138 E N 0.591 120.775 120.200 -0.028 0.000 2.474 138 E HA 0.393 4.744 4.350 0.001 0.000 0.195 138 E C 1.430 178.031 176.600 0.001 0.000 1.039 138 E CA 0.128 56.522 56.400 -0.011 0.000 0.881 138 E CB 0.295 29.994 29.700 -0.003 0.000 0.970 138 E HN 0.616 nan 8.360 nan 0.000 0.486 139 G N 1.020 109.831 108.800 0.019 0.000 2.192 139 G HA2 -0.198 3.762 3.960 0.001 0.000 0.193 139 G HA3 -0.198 3.762 3.960 0.001 0.000 0.193 139 G C 0.297 175.292 174.900 0.158 0.000 0.999 139 G CA -0.187 44.960 45.100 0.078 0.000 0.659 139 G HN 0.413 nan 8.290 nan 0.000 0.503 140 A N -0.218 122.643 122.820 0.069 0.000 2.286 140 A HA 0.877 5.197 4.320 0.001 0.000 0.286 140 A C -0.120 177.428 177.584 -0.060 0.000 1.097 140 A CA 0.064 52.119 52.037 0.031 0.000 0.821 140 A CB 1.062 20.054 19.000 -0.013 0.000 1.076 140 A HN 1.423 nan 8.150 nan 0.000 0.490 141 I N -0.038 120.456 120.570 -0.128 0.000 2.647 141 I HA 0.562 4.733 4.170 0.001 0.000 0.295 141 I C -0.957 175.057 176.117 -0.171 0.000 1.078 141 I CA -0.599 60.523 61.300 -0.297 0.000 1.048 141 I CB 1.912 39.566 38.000 -0.575 0.000 1.239 141 I HN 0.678 nan 8.210 nan 0.000 0.421 142 K N 7.334 127.637 120.400 -0.162 0.000 2.422 142 K HA 0.535 4.855 4.320 0.001 0.000 0.251 142 K C -1.361 175.194 176.600 -0.076 0.000 0.933 142 K CA -0.821 55.414 56.287 -0.086 0.000 0.798 142 K CB 2.275 34.747 32.500 -0.047 0.000 1.238 142 K HN 0.502 nan 8.250 nan 0.000 0.428 143 L N 2.225 123.441 121.223 -0.012 0.000 2.453 143 L HA 0.363 4.704 4.340 0.001 0.000 0.272 143 L C 0.318 177.316 176.870 0.213 0.000 1.182 143 L CA 0.009 54.869 54.840 0.033 0.000 0.858 143 L CB 0.311 42.460 42.059 0.150 0.000 1.120 143 L HN 0.793 nan 8.230 nan 0.000 0.474 144 A N 2.127 125.026 122.820 0.132 0.000 2.504 144 A HA 0.531 4.851 4.320 0.001 0.000 0.285 144 A C -0.586 177.104 177.584 0.178 0.000 1.261 144 A CA -0.438 51.708 52.037 0.182 0.000 0.741 144 A CB 1.160 20.122 19.000 -0.063 0.000 1.327 144 A HN 0.744 nan 8.150 nan 0.000 0.441 145 D N -1.480 118.969 120.400 0.083 0.000 3.617 145 D HA -0.155 4.485 4.640 0.001 0.000 0.226 145 D C -0.715 175.563 176.300 -0.037 0.000 1.125 145 D CA 0.693 54.701 54.000 0.014 0.000 1.083 145 D CB -0.928 39.834 40.800 -0.063 0.000 0.833 145 D HN 0.430 nan 8.370 nan 0.000 0.399 146 F N 0.637 120.563 119.950 -0.039 0.000 2.660 146 F HA 0.311 4.838 4.527 0.000 0.000 0.302 146 F C 2.314 178.087 175.800 -0.045 0.000 1.103 146 F CA 0.280 58.197 58.000 -0.138 0.000 1.340 146 F CB 0.466 39.461 39.000 -0.008 0.000 1.048 146 F HN 0.393 nan 8.300 nan 0.000 0.551 147 G N -0.119 108.790 108.800 0.180 0.000 2.462 147 G HA2 -0.217 3.743 3.960 0.001 0.000 0.220 147 G HA3 -0.217 3.743 3.960 0.001 0.000 0.220 147 G C 1.394 176.309 174.900 0.025 0.000 1.121 147 G CA 0.724 45.971 45.100 0.244 0.000 0.758 147 G HN 0.214 nan 8.290 nan 0.000 0.559 148 L N 0.647 121.828 121.223 -0.070 0.000 2.700 148 L HA 0.541 4.882 4.340 0.001 0.000 0.234 148 L C 1.606 178.422 176.870 -0.091 0.000 1.156 148 L CA -0.952 53.843 54.840 -0.075 0.000 0.946 148 L CB -0.387 41.629 42.059 -0.071 0.000 1.216 148 L HN 0.225 nan 8.230 nan 0.000 0.493 149 A N 0.782 123.533 122.820 -0.115 0.000 2.327 149 A HA 0.611 4.931 4.320 0.001 0.000 0.255 149 A C 0.429 178.024 177.584 0.018 0.000 1.099 149 A CA -0.143 51.866 52.037 -0.047 0.000 0.801 149 A CB 0.369 19.415 19.000 0.077 0.000 1.062 149 A HN 0.441 nan 8.150 nan 0.000 0.496 150 R N -1.152 119.376 120.500 0.047 0.000 2.692 150 R HA 0.649 4.989 4.340 0.001 0.000 0.269 150 R C -0.926 175.394 176.300 0.033 0.000 1.030 150 R CA 0.056 56.156 56.100 -0.001 0.000 0.882 150 R CB 1.010 31.252 30.300 -0.097 0.000 1.250 150 R HN 1.175 nan 8.270 nan 0.000 0.465 151 A N 2.533 125.345 122.820 -0.013 0.000 2.362 151 A HA 0.547 4.867 4.320 0.001 0.000 0.276 151 A C -0.505 177.048 177.584 -0.052 0.000 1.153 151 A CA -0.570 51.450 52.037 -0.028 0.000 0.813 151 A CB -0.411 18.560 19.000 -0.049 0.000 1.081 151 A HN 0.574 nan 8.150 nan 0.000 0.507 152 F N 1.574 121.460 119.950 -0.106 0.000 2.450 152 F HA 0.830 5.357 4.527 0.001 0.000 0.328 152 F C 0.578 176.406 175.800 0.047 0.000 1.068 152 F CA -0.876 57.066 58.000 -0.095 0.000 1.007 152 F CB 0.721 39.700 39.000 -0.034 0.000 1.251 152 F HN 0.607 nan 8.300 nan 0.000 0.492 153 G N 0.143 109.152 108.800 0.348 0.000 2.521 153 G HA2 0.580 4.540 3.960 0.001 0.000 0.323 153 G HA3 0.580 4.540 3.960 0.001 0.000 0.323 153 G C -1.702 173.331 174.900 0.221 0.000 1.211 153 G CA -1.019 44.185 45.100 0.173 0.000 0.979 153 G HN 0.671 nan 8.290 nan 0.000 0.490 154 V N 2.339 122.317 119.914 0.106 0.000 2.417 154 V HA 0.379 4.500 4.120 0.001 0.000 0.291 154 V C -1.230 174.899 176.094 0.059 0.000 1.024 154 V CA -1.050 61.309 62.300 0.099 0.000 0.861 154 V CB 1.154 33.010 31.823 0.056 0.000 0.985 154 V HN 0.891 nan 8.190 nan 0.000 0.436 155 P HA 0.071 nan 4.420 nan 0.000 0.269 155 P C -0.141 177.194 177.300 0.057 0.000 1.205 155 P CA 0.096 63.211 63.100 0.026 0.000 0.780 155 P CB 0.503 32.172 31.700 -0.052 0.000 0.858 156 V N -0.188 119.759 119.914 0.055 0.000 3.185 156 V HA 0.381 4.501 4.120 0.001 0.000 0.305 156 V C 0.859 176.924 176.094 -0.048 0.000 1.090 156 V CA -0.437 61.921 62.300 0.097 0.000 1.107 156 V CB 0.124 31.997 31.823 0.083 0.000 1.061 156 V HN 0.823 nan 8.190 nan 0.000 0.480 157 R N 1.116 121.487 120.500 -0.214 0.000 3.067 157 R HA 0.607 4.947 4.340 0.001 0.000 0.222 157 R C -0.389 175.562 176.300 -0.582 0.000 1.551 157 R CA -0.763 55.240 56.100 -0.161 0.000 1.034 157 R CB -0.059 30.182 30.300 -0.098 0.000 1.889 157 R HN 0.606 nan 8.270 nan 0.000 0.526 158 T N 1.278 115.555 114.554 -0.462 0.000 2.814 158 T HA 0.262 4.612 4.350 0.001 0.000 0.297 158 T C -0.872 173.539 174.700 -0.481 0.000 0.956 158 T CA 0.184 61.975 62.100 -0.516 0.000 1.123 158 T CB -0.028 68.648 68.868 -0.321 0.000 0.902 158 T HN 0.184 nan 8.240 nan 0.000 0.528 162 E N 2.574 122.681 120.200 -0.155 0.000 1.842 162 E HA 0.367 4.717 4.350 0.001 0.000 0.278 162 E C -0.755 175.767 176.600 -0.130 0.000 1.171 162 E CA 0.119 56.402 56.400 -0.195 0.000 1.127 162 E CB 1.052 30.716 29.700 -0.060 0.000 1.100 162 E HN 0.132 nan 8.360 nan 0.000 0.456 163 V N 1.198 120.999 119.914 -0.188 0.000 3.114 163 V HA 0.421 4.542 4.120 0.001 0.000 0.308 163 V C -0.963 175.054 176.094 -0.129 0.000 1.168 163 V CA -1.064 61.167 62.300 -0.115 0.000 1.015 163 V CB 2.306 34.078 31.823 -0.085 0.000 1.050 163 V HN 0.293 nan 8.190 nan 0.000 0.433 164 V N 2.194 122.072 119.914 -0.059 0.000 3.511 164 V HA -0.164 3.957 4.120 0.001 0.000 0.502 164 V C 0.201 176.307 176.094 0.021 0.000 0.682 164 V CA 0.546 62.849 62.300 0.004 0.000 2.051 164 V CB -1.413 30.424 31.823 0.024 0.000 2.482 164 V HN 1.098 nan 8.190 nan 0.000 0.508 165 T N 6.020 120.610 114.554 0.059 0.000 2.891 165 T HA 0.100 4.450 4.350 0.001 0.000 0.296 165 T C 1.185 175.932 174.700 0.078 0.000 1.025 165 T CA 0.661 62.789 62.100 0.047 0.000 1.149 165 T CB 0.530 69.451 68.868 0.088 0.000 1.007 165 T HN 0.864 nan 8.240 nan 0.000 0.528 166 L N 4.005 125.230 121.223 0.002 0.000 2.089 166 L HA -0.122 4.219 4.340 0.001 0.000 0.213 166 L C 1.784 178.755 176.870 0.168 0.000 1.079 166 L CA 1.877 56.751 54.840 0.057 0.000 0.758 166 L CB -0.431 41.654 42.059 0.042 0.000 0.891 166 L HN 0.753 nan 8.230 nan 0.000 0.433 167 W N -1.274 119.944 121.300 -0.137 0.000 2.392 167 W HA -0.155 4.506 4.660 0.000 0.000 0.279 167 W C 1.901 178.114 176.519 -0.510 0.000 1.225 167 W CA 0.685 57.808 57.345 -0.370 0.000 1.233 167 W CB -1.112 27.953 29.460 -0.659 0.000 1.122 167 W HN 0.260 nan 8.180 nan 0.000 0.561 168 Y N -0.853 119.661 120.300 0.356 0.000 2.467 168 Y HA 0.251 4.801 4.550 0.001 0.000 0.250 168 Y C 1.282 177.399 175.900 0.362 0.000 1.155 168 Y CA -0.662 57.643 58.100 0.341 0.000 1.249 168 Y CB -0.376 38.206 38.460 0.203 0.000 1.146 168 Y HN -0.329 nan 8.280 nan 0.000 0.524 169 R N 1.882 122.542 120.500 0.267 0.000 2.370 169 R HA 0.456 4.796 4.340 0.001 0.000 0.309 169 R C 0.143 176.343 176.300 -0.166 0.000 1.059 169 R CA -0.121 56.022 56.100 0.073 0.000 0.981 169 R CB 0.340 30.634 30.300 -0.010 0.000 0.972 169 R HN 0.218 nan 8.270 nan 0.000 0.437 170 A N 6.345 128.929 122.820 -0.393 0.000 2.386 170 A HA 0.247 4.567 4.320 0.001 0.000 0.248 170 A C -1.581 175.625 177.584 -0.631 0.000 1.082 170 A CA -1.335 50.102 52.037 -0.999 0.000 0.789 170 A CB 0.213 18.866 19.000 -0.578 0.000 1.025 170 A HN 0.688 nan 8.150 nan 0.000 0.490 171 P HA -0.178 nan 4.420 nan 0.000 0.218 171 P C 1.059 178.456 177.300 0.162 0.000 1.149 171 P CA 1.478 64.478 63.100 -0.166 0.000 0.817 171 P CB 0.042 31.765 31.700 0.039 0.000 0.785 172 E N 0.560 120.863 120.200 0.172 0.000 2.150 172 E HA -0.136 4.214 4.350 0.001 0.000 0.193 172 E C 2.055 178.778 176.600 0.205 0.000 0.985 172 E CA 0.994 57.602 56.400 0.346 0.000 0.814 172 E CB -1.142 28.758 29.700 0.333 0.000 0.752 172 E HN 0.290 nan 8.360 nan 0.000 0.466 173 I N 0.963 121.570 120.570 0.063 0.000 2.286 173 I HA -0.203 3.968 4.170 0.001 0.000 0.245 173 I C 2.657 178.869 176.117 0.158 0.000 1.104 173 I CA 0.620 61.970 61.300 0.083 0.000 1.397 173 I CB -0.185 37.735 38.000 -0.132 0.000 1.072 173 I HN -0.001 nan 8.210 nan 0.000 0.417 174 L N 0.181 121.440 121.223 0.060 0.000 2.042 174 L HA -0.220 4.120 4.340 0.001 0.000 0.210 174 L C 2.150 179.099 176.870 0.131 0.000 1.076 174 L CA 1.432 56.311 54.840 0.065 0.000 0.749 174 L CB -0.423 41.620 42.059 -0.026 0.000 0.893 174 L HN 0.268 nan 8.230 nan 0.000 0.432 175 L N -0.421 120.906 121.223 0.173 0.000 2.599 175 L HA 0.122 4.463 4.340 0.001 0.000 0.230 175 L C 1.315 178.259 176.870 0.124 0.000 1.141 175 L CA 0.446 55.398 54.840 0.187 0.000 0.877 175 L CB -0.535 41.657 42.059 0.221 0.000 1.009 175 L HN 0.496 nan 8.230 nan 0.000 0.447 176 G N -0.303 108.567 108.800 0.116 0.000 2.147 176 G HA2 -0.317 3.643 3.960 0.001 0.000 0.244 176 G HA3 -0.317 3.643 3.960 0.001 0.000 0.244 176 G C 0.397 175.319 174.900 0.036 0.000 1.005 176 G CA 0.075 45.182 45.100 0.012 0.000 0.713 176 G HN 0.376 nan 8.290 nan 0.000 0.515 177 C N 0.289 119.662 119.300 0.122 0.000 2.597 177 C HA 0.353 4.813 4.460 0.001 0.000 0.412 177 C C 2.499 177.521 174.990 0.055 0.000 1.348 177 C CA 1.114 60.207 59.018 0.126 0.000 1.769 177 C CB 0.471 28.354 27.740 0.239 0.000 2.641 177 C HN 0.766 nan 8.230 nan 0.000 0.612 178 K N 3.138 123.501 120.400 -0.062 0.000 2.026 178 K HA -0.098 4.222 4.320 0.001 0.000 0.208 178 K C -0.224 176.166 176.600 -0.350 0.000 1.048 178 K CA 1.468 57.572 56.287 -0.305 0.000 0.929 178 K CB -0.165 31.948 32.500 -0.646 0.000 0.713 178 K HN 0.771 nan 8.250 nan 0.000 0.439 179 Y N -0.253 120.048 120.300 0.003 0.000 2.419 179 Y HA 0.332 4.882 4.550 0.001 0.000 0.328 179 Y C -0.382 175.566 175.900 0.079 0.000 1.162 179 Y CA -1.001 57.052 58.100 -0.077 0.000 1.174 179 Y CB 1.269 39.687 38.460 -0.070 0.000 1.228 179 Y HN 0.124 nan 8.280 nan 0.000 0.473 180 Y N -1.626 118.794 120.300 0.201 0.000 2.609 180 Y HA 0.811 5.362 4.550 0.001 0.000 0.336 180 Y C -0.744 175.223 175.900 0.112 0.000 1.129 180 Y CA -1.192 56.996 58.100 0.147 0.000 1.040 180 Y CB 1.607 40.145 38.460 0.131 0.000 1.310 180 Y HN 0.586 nan 8.280 nan 0.000 0.460 181 S N -0.799 115.043 115.700 0.238 0.000 3.576 181 S HA 0.271 4.741 4.470 0.001 0.000 0.321 181 S C 0.801 175.330 174.600 -0.119 0.000 1.174 181 S CA -0.034 58.138 58.200 -0.046 0.000 1.102 181 S CB 0.405 63.480 63.200 -0.209 0.000 1.467 181 S HN 1.142 nan 8.310 nan 0.000 0.701 182 T N 1.022 115.321 114.554 -0.424 0.000 2.869 182 T HA -0.062 4.288 4.350 0.001 0.000 0.270 182 T C 1.712 176.353 174.700 -0.098 0.000 1.082 182 T CA 1.657 63.445 62.100 -0.520 0.000 1.123 182 T CB -0.880 67.520 68.868 -0.779 0.000 0.856 182 T HN 0.726 nan 8.240 nan 0.000 0.499 183 A N 1.797 124.617 122.820 0.001 0.000 2.019 183 A HA 0.064 4.384 4.320 0.001 0.000 0.219 183 A C 2.716 180.396 177.584 0.161 0.000 1.164 183 A CA 1.638 53.736 52.037 0.101 0.000 0.644 183 A CB -1.071 17.985 19.000 0.092 0.000 0.805 183 A HN 0.821 nan 8.150 nan 0.000 0.449 184 V N -1.849 118.146 119.914 0.135 0.000 2.490 184 V HA -0.203 3.917 4.120 0.001 0.000 0.250 184 V C 1.683 177.902 176.094 0.208 0.000 1.061 184 V CA 2.487 64.868 62.300 0.136 0.000 1.064 184 V CB -0.755 31.070 31.823 0.003 0.000 0.670 184 V HN 0.409 nan 8.190 nan 0.000 0.461 185 D N 0.526 121.055 120.400 0.215 0.000 2.117 185 D HA -0.055 4.585 4.640 0.001 0.000 0.198 185 D C 2.253 178.679 176.300 0.210 0.000 0.982 185 D CA 1.484 55.619 54.000 0.224 0.000 0.828 185 D CB -0.103 40.881 40.800 0.306 0.000 0.967 185 D HN 0.415 nan 8.370 nan 0.000 0.464 186 I N 0.734 121.448 120.570 0.239 0.000 2.208 186 I HA -0.239 3.931 4.170 0.001 0.000 0.245 186 I C 2.365 178.602 176.117 0.200 0.000 1.097 186 I CA 0.790 62.206 61.300 0.193 0.000 1.363 186 I CB -0.949 37.166 38.000 0.193 0.000 1.051 186 I HN 0.295 nan 8.210 nan 0.000 0.413 187 W N 2.009 123.362 121.300 0.088 0.000 2.318 187 W HA -0.254 4.407 4.660 0.001 0.000 0.313 187 W C 2.539 179.141 176.519 0.139 0.000 1.221 187 W CA 1.959 59.361 57.345 0.095 0.000 1.266 187 W CB -0.393 29.113 29.460 0.076 0.000 1.150 187 W HN 0.111 nan 8.180 nan 0.000 0.496 188 S N 1.263 117.197 115.700 0.389 0.000 2.382 188 S HA -0.183 4.287 4.470 0.001 0.000 0.228 188 S C 1.965 176.661 174.600 0.161 0.000 1.027 188 S CA 1.537 59.932 58.200 0.325 0.000 0.991 188 S CB -0.646 62.696 63.200 0.237 0.000 0.823 188 S HN 0.263 nan 8.310 nan 0.000 0.469 189 L N 0.860 122.134 121.223 0.085 0.000 2.072 189 L HA -0.025 4.315 4.340 0.001 0.000 0.205 189 L C 2.794 179.703 176.870 0.065 0.000 1.079 189 L CA 1.143 56.010 54.840 0.045 0.000 0.752 189 L CB -1.144 40.929 42.059 0.023 0.000 0.906 189 L HN 0.426 nan 8.230 nan 0.000 0.436 190 G N -0.646 108.158 108.800 0.006 0.000 2.442 190 G HA2 -0.250 3.711 3.960 0.001 0.000 0.219 190 G HA3 -0.250 3.711 3.960 0.001 0.000 0.219 190 G C 1.610 176.441 174.900 -0.116 0.000 1.141 190 G CA 0.980 46.054 45.100 -0.044 0.000 0.763 190 G HN 0.406 nan 8.290 nan 0.000 0.554 191 C N 0.262 119.481 119.300 -0.134 0.000 2.429 191 C HA 0.066 4.526 4.460 0.001 0.000 0.277 191 C C 2.813 177.850 174.990 0.077 0.000 1.262 191 C CA 0.408 59.382 59.018 -0.074 0.000 1.733 191 C CB -0.968 26.845 27.740 0.121 0.000 2.010 191 C HN 0.472 nan 8.230 nan 0.000 0.483 192 I N 0.144 120.811 120.570 0.162 0.000 2.252 192 I HA -0.173 3.998 4.170 0.001 0.000 0.245 192 I C 2.467 178.681 176.117 0.162 0.000 1.102 192 I CA 1.389 62.777 61.300 0.146 0.000 1.385 192 I CB -0.553 37.477 38.000 0.048 0.000 1.064 192 I HN 0.246 nan 8.210 nan 0.000 0.414 193 F N 2.336 122.272 119.950 -0.023 0.000 2.069 193 F HA -0.245 4.282 4.527 0.000 0.000 0.298 193 F C 2.455 178.206 175.800 -0.080 0.000 1.113 193 F CA 1.450 59.434 58.000 -0.026 0.000 1.214 193 F CB -0.927 38.037 39.000 -0.060 0.000 0.978 193 F HN 0.030 nan 8.300 nan 0.000 0.474 194 A N -0.090 122.588 122.820 -0.238 0.000 1.933 194 A HA -0.238 4.082 4.320 0.001 0.000 0.218 194 A C 2.278 179.713 177.584 -0.249 0.000 1.175 194 A CA 1.704 53.486 52.037 -0.424 0.000 0.628 194 A CB -1.054 17.639 19.000 -0.513 0.000 0.814 194 A HN 0.594 nan 8.150 nan 0.000 0.444 195 E N -0.703 119.421 120.200 -0.126 0.000 2.110 195 E HA -0.177 4.173 4.350 0.001 0.000 0.193 195 E C 2.009 178.600 176.600 -0.016 0.000 0.988 195 E CA 1.206 57.568 56.400 -0.064 0.000 0.804 195 E CB -0.196 29.530 29.700 0.044 0.000 0.745 195 E HN 0.662 nan 8.360 nan 0.000 0.458 196 M N -0.070 119.559 119.600 0.049 0.000 2.086 196 M HA -0.173 4.307 4.480 0.001 0.000 0.261 196 M C 2.299 178.614 176.300 0.025 0.000 1.067 196 M CA 1.247 56.600 55.300 0.089 0.000 1.116 196 M CB -0.042 32.679 32.600 0.202 0.000 1.348 196 M HN 0.092 nan 8.290 nan 0.000 0.407 197 V N -0.114 119.787 119.914 -0.022 0.000 2.343 197 V HA -0.225 3.896 4.120 0.001 0.000 0.247 197 V C 2.369 178.400 176.094 -0.104 0.000 1.051 197 V CA 2.287 64.545 62.300 -0.071 0.000 1.036 197 V CB -1.289 30.420 31.823 -0.190 0.000 0.654 197 V HN 0.656 nan 8.190 nan 0.000 0.451 198 T N -3.622 110.846 114.554 -0.144 0.000 3.086 198 T HA 0.173 4.524 4.350 0.001 0.000 0.250 198 T C 1.036 175.665 174.700 -0.119 0.000 1.074 198 T CA 0.176 62.187 62.100 -0.149 0.000 0.988 198 T CB 0.048 68.793 68.868 -0.204 0.000 0.988 198 T HN 0.473 nan 8.240 nan 0.000 0.530 199 R N 0.358 120.801 120.500 -0.094 0.000 3.854 199 R HA -0.127 4.214 4.340 0.001 0.000 0.430 199 R C -0.246 176.010 176.300 -0.074 0.000 1.068 199 R CA 1.134 57.190 56.100 -0.074 0.000 1.104 199 R CB -1.762 28.494 30.300 -0.074 0.000 1.729 199 R HN 0.741 nan 8.270 nan 0.000 0.533 200 R N -1.050 119.390 120.500 -0.100 0.000 2.734 200 R HA 0.759 5.099 4.340 0.001 0.000 0.271 200 R C -0.890 175.321 176.300 -0.148 0.000 1.021 200 R CA -0.520 55.515 56.100 -0.108 0.000 0.893 200 R CB 1.107 31.323 30.300 -0.140 0.000 1.244 200 R HN 0.034 nan 8.270 nan 0.000 0.464 201 A N 1.254 123.968 122.820 -0.177 0.000 2.531 201 A HA 0.114 4.434 4.320 0.001 0.000 0.236 201 A C 0.871 178.224 177.584 -0.385 0.000 1.062 201 A CA -0.426 51.461 52.037 -0.250 0.000 0.760 201 A CB 0.194 18.895 19.000 -0.499 0.000 0.995 201 A HN 0.715 nan 8.150 nan 0.000 0.501 202 L N 1.571 122.532 121.223 -0.437 0.000 2.072 202 L HA 0.151 4.491 4.340 0.001 0.000 0.205 202 L C 0.037 176.475 176.870 -0.719 0.000 1.079 202 L CA 1.878 56.299 54.840 -0.698 0.000 0.752 202 L CB -0.277 41.177 42.059 -1.008 0.000 0.906 202 L HN 0.598 nan 8.230 nan 0.000 0.436 203 F N 0.742 120.477 119.950 -0.359 0.000 2.710 203 F HA 0.394 4.922 4.527 0.001 0.000 0.345 203 F C -2.182 173.267 175.800 -0.586 0.000 1.362 203 F CA -2.741 55.051 58.000 -0.346 0.000 1.175 203 F CB 0.297 39.201 39.000 -0.161 0.000 1.561 203 F HN -0.003 nan 8.300 nan 0.000 0.593 204 P HA 0.166 nan 4.420 nan 0.000 0.220 204 P C 0.630 177.487 177.300 -0.738 0.000 1.806 204 P CA 0.229 62.368 63.100 -1.602 0.000 0.976 204 P CB 0.373 31.172 31.700 -1.500 0.000 1.952 205 G N 2.309 110.909 108.800 -0.333 0.000 2.491 205 G HA2 0.141 4.101 3.960 0.001 0.000 0.242 205 G HA3 0.141 4.101 3.960 0.001 0.000 0.242 205 G C 0.412 175.394 174.900 0.137 0.000 1.266 205 G CA -0.342 44.729 45.100 -0.048 0.000 0.844 205 G HN 0.242 nan 8.290 nan 0.000 0.571 206 D N 0.257 120.691 120.400 0.057 0.000 2.099 206 D HA 0.071 4.712 4.640 0.001 0.000 0.278 206 D C 1.808 178.152 176.300 0.075 0.000 1.140 206 D CA 0.730 54.798 54.000 0.114 0.000 0.894 206 D CB -0.835 40.019 40.800 0.091 0.000 0.945 206 D HN 0.536 nan 8.370 nan 0.000 0.338 207 S N -0.967 114.737 115.700 0.007 0.000 2.652 207 S HA 0.184 4.655 4.470 0.001 0.000 0.267 207 S C 1.115 175.677 174.600 -0.063 0.000 1.201 207 S CA -0.631 57.555 58.200 -0.023 0.000 0.996 207 S CB 0.979 64.153 63.200 -0.043 0.000 1.054 207 S HN 0.326 nan 8.310 nan 0.000 0.561 208 E N -0.307 119.849 120.200 -0.074 0.000 2.058 208 E HA -0.147 4.204 4.350 0.001 0.000 0.194 208 E C 1.836 178.312 176.600 -0.207 0.000 0.997 208 E CA 1.209 57.546 56.400 -0.105 0.000 0.801 208 E CB -0.335 29.327 29.700 -0.063 0.000 0.746 208 E HN 0.597 nan 8.360 nan 0.000 0.450 209 I N 1.752 122.168 120.570 -0.257 0.000 2.286 209 I HA -0.233 3.937 4.170 0.001 0.000 0.248 209 I C 1.849 177.613 176.117 -0.588 0.000 1.115 209 I CA 1.507 62.506 61.300 -0.502 0.000 1.392 209 I CB -0.151 37.572 38.000 -0.463 0.000 1.065 209 I HN -0.014 nan 8.210 nan 0.000 0.418 210 D N -0.584 119.625 120.400 -0.319 0.000 2.178 210 D HA -0.241 4.399 4.640 0.001 0.000 0.202 210 D C 2.123 178.313 176.300 -0.183 0.000 0.974 210 D CA 1.067 54.950 54.000 -0.195 0.000 0.841 210 D CB -0.011 40.731 40.800 -0.096 0.000 0.953 210 D HN 0.385 nan 8.370 nan 0.000 0.478 211 Q N -0.205 119.482 119.800 -0.188 0.000 2.083 211 Q HA 0.038 4.378 4.340 0.001 0.000 0.198 211 Q C 2.215 178.043 176.000 -0.288 0.000 0.969 211 Q CA 0.996 56.700 55.803 -0.166 0.000 0.838 211 Q CB -0.340 28.344 28.738 -0.090 0.000 0.900 211 Q HN 0.352 nan 8.270 nan 0.000 0.436 212 L N -0.680 120.305 121.223 -0.396 0.000 1.994 212 L HA -0.141 4.199 4.340 0.001 0.000 0.208 212 L C 1.936 178.379 176.870 -0.712 0.000 1.071 212 L CA 0.953 55.405 54.840 -0.647 0.000 0.745 212 L CB -0.401 41.148 42.059 -0.849 0.000 0.892 212 L HN 0.274 nan 8.230 nan 0.000 0.431 213 F N 0.191 119.759 119.950 -0.636 0.000 2.365 213 F HA -0.111 4.416 4.527 0.001 0.000 0.300 213 F C 2.613 178.144 175.800 -0.448 0.000 1.090 213 F CA 0.881 58.613 58.000 -0.445 0.000 1.408 213 F CB -0.850 38.060 39.000 -0.151 0.000 1.060 213 F HN 0.042 nan 8.300 nan 0.000 0.534 214 R N -0.145 120.252 120.500 -0.172 0.000 2.115 214 R HA -0.070 4.271 4.340 0.001 0.000 0.226 214 R C 2.203 178.401 176.300 -0.170 0.000 1.100 214 R CA 1.129 57.138 56.100 -0.152 0.000 0.980 214 R CB -0.324 29.936 30.300 -0.068 0.000 0.875 214 R HN 0.260 nan 8.270 nan 0.000 0.445 215 I N -0.047 120.295 120.570 -0.380 0.000 2.286 215 I HA -0.218 3.953 4.170 0.001 0.000 0.245 215 I C 1.626 177.838 176.117 0.160 0.000 1.104 215 I CA 0.886 61.892 61.300 -0.490 0.000 1.397 215 I CB -0.183 37.571 38.000 -0.410 0.000 1.072 215 I HN 0.011 nan 8.210 nan 0.000 0.417 216 F N 1.437 121.416 119.950 0.048 0.000 2.154 216 F HA -0.187 4.340 4.527 0.001 0.000 0.301 216 F C 2.624 178.442 175.800 0.031 0.000 1.087 216 F CA 1.266 59.373 58.000 0.179 0.000 1.274 216 F CB -1.316 37.875 39.000 0.318 0.000 1.009 216 F HN 0.055 nan 8.300 nan 0.000 0.485 217 R N -0.704 119.669 120.500 -0.212 0.000 2.115 217 R HA -0.076 4.265 4.340 0.001 0.000 0.230 217 R C 1.992 178.245 176.300 -0.078 0.000 1.111 217 R CA 1.683 57.522 56.100 -0.436 0.000 0.976 217 R CB -0.614 29.231 30.300 -0.759 0.000 0.870 217 R HN 0.248 nan 8.270 nan 0.000 0.445 218 T N 0.817 115.414 114.554 0.073 0.000 2.901 218 T HA 0.085 4.435 4.350 0.001 0.000 0.252 218 T C 1.629 176.467 174.700 0.230 0.000 1.035 218 T CA 0.686 62.869 62.100 0.137 0.000 1.142 218 T CB 0.146 69.175 68.868 0.268 0.000 0.869 218 T HN 0.104 nan 8.240 nan 0.000 0.442 219 L N 0.633 122.053 121.223 0.328 0.000 2.607 219 L HA 0.402 4.742 4.340 0.001 0.000 0.228 219 L C 1.007 178.140 176.870 0.438 0.000 1.123 219 L CA -0.338 54.734 54.840 0.387 0.000 0.890 219 L CB -0.285 41.984 42.059 0.351 0.000 1.103 219 L HN 0.424 nan 8.230 nan 0.000 0.468 220 G N 0.243 109.275 108.800 0.386 0.000 2.895 220 G HA2 -0.188 3.773 3.960 0.001 0.000 0.686 220 G HA3 -0.188 3.773 3.960 0.001 0.000 0.686 220 G C -0.271 174.782 174.900 0.254 0.000 1.108 220 G CA -0.906 44.388 45.100 0.323 0.000 0.761 220 G HN -0.066 nan 8.290 nan 0.000 0.611 221 T N 5.403 120.021 114.554 0.107 0.000 2.817 221 T HA 0.458 4.809 4.350 0.001 0.000 0.295 221 T C -1.151 173.321 174.700 -0.381 0.000 0.958 221 T CA 0.193 62.091 62.100 -0.336 0.000 1.157 221 T CB 1.042 69.775 68.868 -0.225 0.000 0.898 221 T HN 0.649 nan 8.240 nan 0.000 0.536 222 P HA 0.184 nan 4.420 nan 0.000 0.269 222 P C -0.830 176.334 177.300 -0.227 0.000 1.209 222 P CA -0.203 62.579 63.100 -0.530 0.000 0.776 222 P CB 0.717 31.948 31.700 -0.782 0.000 0.876 223 D N 0.064 120.402 120.400 -0.104 0.000 2.781 223 D HA 0.181 4.822 4.640 0.001 0.000 0.295 223 D C 0.742 177.006 176.300 -0.061 0.000 1.143 223 D CA -0.527 53.418 54.000 -0.091 0.000 1.076 223 D CB 0.050 40.822 40.800 -0.046 0.000 1.444 223 D HN 0.088 nan 8.370 nan 0.000 0.567 224 E N -0.561 119.591 120.200 -0.079 0.000 2.268 224 E HA -0.010 4.340 4.350 0.001 0.000 0.195 224 E C 1.922 178.525 176.600 0.005 0.000 0.995 224 E CA 0.418 56.782 56.400 -0.060 0.000 0.836 224 E CB -0.074 29.576 29.700 -0.083 0.000 0.763 224 E HN 0.345 nan 8.360 nan 0.000 0.491 225 V N 0.157 120.081 119.914 0.018 0.000 2.379 225 V HA -0.131 3.990 4.120 0.001 0.000 0.245 225 V C 2.308 178.445 176.094 0.071 0.000 1.044 225 V CA 1.020 63.343 62.300 0.037 0.000 1.036 225 V CB -0.112 31.730 31.823 0.032 0.000 0.664 225 V HN 0.068 nan 8.190 nan 0.000 0.453 226 V N -2.017 117.962 119.914 0.109 0.000 3.052 226 V HA 0.055 4.175 4.120 0.001 0.000 0.254 226 V C 0.432 176.677 176.094 0.252 0.000 1.100 226 V CA 0.755 63.154 62.300 0.164 0.000 1.112 226 V CB 0.467 32.413 31.823 0.206 0.000 0.738 226 V HN 0.742 nan 8.190 nan 0.000 0.469 227 W N 2.110 123.412 121.300 0.004 0.000 2.258 227 W HA 0.434 5.095 4.660 0.001 0.000 0.287 227 W C -3.146 173.353 176.519 -0.034 0.000 1.024 227 W CA -3.383 53.968 57.345 0.009 0.000 1.377 227 W CB 0.498 29.971 29.460 0.021 0.000 1.351 227 W HN 0.061 nan 8.180 nan 0.000 0.334 228 P HA 0.193 nan 4.420 nan 0.000 0.260 228 P C 0.939 178.219 177.300 -0.033 0.000 1.172 228 P CA 2.558 65.694 63.100 0.060 0.000 0.760 228 P CB 0.597 32.343 31.700 0.076 0.000 0.773 229 G N 1.756 110.457 108.800 -0.166 0.000 2.176 229 G HA2 -0.316 3.644 3.960 0.001 0.000 0.253 229 G HA3 -0.316 3.644 3.960 0.001 0.000 0.253 229 G C 0.839 175.444 174.900 -0.492 0.000 0.979 229 G CA 0.257 45.207 45.100 -0.250 0.000 0.641 229 G HN 0.414 nan 8.290 nan 0.000 0.530 230 V N -0.132 119.336 119.914 -0.743 0.000 2.343 230 V HA -0.092 4.029 4.120 0.001 0.000 0.247 230 V C 2.965 178.525 176.094 -0.890 0.000 1.051 230 V CA 2.940 64.617 62.300 -1.038 0.000 1.036 230 V CB -1.717 29.547 31.823 -0.933 0.000 0.654 230 V HN 1.025 nan 8.190 nan 0.000 0.451 231 T N -2.725 111.282 114.554 -0.912 0.000 3.155 231 T HA -0.037 4.314 4.350 0.001 0.000 0.264 231 T C 1.495 175.830 174.700 -0.609 0.000 1.160 231 T CA 1.363 62.724 62.100 -1.232 0.000 1.075 231 T CB -0.327 68.083 68.868 -0.762 0.000 0.921 231 T HN 0.447 nan 8.240 nan 0.000 0.533 232 S N 0.192 115.656 115.700 -0.394 0.000 2.554 232 S HA 0.446 4.916 4.470 0.001 0.000 0.226 232 S C 0.495 175.006 174.600 -0.149 0.000 0.980 232 S CA -0.512 57.566 58.200 -0.203 0.000 0.939 232 S CB -0.163 62.943 63.200 -0.156 0.000 0.832 232 S HN 0.496 nan 8.310 nan 0.000 0.486 233 M N 1.745 121.234 119.600 -0.184 0.000 2.198 233 M HA 0.178 4.658 4.480 0.001 0.000 0.315 233 M C -1.571 174.723 176.300 -0.010 0.000 1.134 233 M CA -1.842 53.402 55.300 -0.094 0.000 1.171 233 M CB 0.114 32.628 32.600 -0.143 0.000 1.413 233 M HN -0.118 nan 8.290 nan 0.000 0.467 234 P HA -0.179 nan 4.420 nan 0.000 0.214 234 P C 0.038 177.344 177.300 0.010 0.000 1.163 234 P CA 1.487 64.579 63.100 -0.014 0.000 0.889 234 P CB 0.123 31.801 31.700 -0.038 0.000 0.790 235 D N -3.067 117.362 120.400 0.048 0.000 2.368 235 D HA 0.023 4.663 4.640 0.001 0.000 0.218 235 D C 0.194 176.577 176.300 0.138 0.000 1.112 235 D CA -0.218 53.827 54.000 0.075 0.000 0.834 235 D CB -0.254 40.599 40.800 0.088 0.000 0.953 235 D HN 0.244 nan 8.370 nan 0.000 0.505 236 Y N 2.365 122.659 120.300 -0.009 0.000 2.411 236 Y HA 0.110 4.660 4.550 0.001 0.000 0.333 236 Y C -0.055 175.573 175.900 -0.452 0.000 1.186 236 Y CA -0.015 58.025 58.100 -0.099 0.000 1.381 236 Y CB 0.567 38.959 38.460 -0.114 0.000 1.273 236 Y HN -0.356 nan 8.280 nan 0.000 0.546 237 K N 7.612 126.814 120.400 -1.996 0.000 2.426 237 K HA 0.248 4.569 4.320 0.001 0.000 0.254 237 K C -2.358 173.364 176.600 -1.463 0.000 0.936 237 K CA -1.959 53.515 56.287 -1.354 0.000 0.801 237 K CB 1.693 33.648 32.500 -0.908 0.000 1.139 237 K HN 0.386 nan 8.250 nan 0.000 0.424 238 P HA -0.162 nan 4.420 nan 0.000 0.219 238 P C 0.823 177.972 177.300 -0.252 0.000 1.146 238 P CA 1.182 64.133 63.100 -0.248 0.000 0.808 238 P CB 0.142 31.806 31.700 -0.061 0.000 0.779 239 S N -2.227 113.312 115.700 -0.268 0.000 2.701 239 S HA 0.044 4.515 4.470 0.001 0.000 0.220 239 S C 0.479 175.046 174.600 -0.054 0.000 0.954 239 S CA -0.453 57.666 58.200 -0.136 0.000 0.936 239 S CB -1.258 61.889 63.200 -0.087 0.000 0.777 239 S HN -0.178 nan 8.310 nan 0.000 0.518 240 F N 3.332 123.180 119.950 -0.171 0.000 2.563 240 F HA 0.351 4.879 4.527 0.001 0.000 0.363 240 F C -1.937 173.684 175.800 -0.298 0.000 1.123 240 F CA -2.660 55.260 58.000 -0.134 0.000 1.307 240 F CB -0.706 38.275 39.000 -0.032 0.000 1.115 240 F HN 0.056 nan 8.300 nan 0.000 0.592 241 P HA 0.028 nan 4.420 nan 0.000 0.269 241 P C -0.734 176.167 177.300 -0.666 0.000 1.209 241 P CA -0.106 62.530 63.100 -0.773 0.000 0.776 241 P CB 0.456 31.150 31.700 -1.676 0.000 0.876 242 K N 2.962 123.048 120.400 -0.523 0.000 2.300 242 K HA 0.236 4.556 4.320 0.001 0.000 0.264 242 K C -0.437 176.023 176.600 -0.235 0.000 1.083 242 K CA -0.040 56.084 56.287 -0.273 0.000 0.958 242 K CB 0.418 32.831 32.500 -0.145 0.000 1.318 242 K HN 0.519 nan 8.250 nan 0.000 0.448 243 W N 0.792 122.083 121.300 -0.015 0.000 2.375 243 W HA 0.438 5.099 4.660 0.001 0.000 0.336 243 W C 0.501 177.042 176.519 0.037 0.000 1.160 243 W CA -1.008 56.347 57.345 0.017 0.000 1.266 243 W CB 1.232 30.718 29.460 0.043 0.000 1.195 243 W HN 0.389 nan 8.180 nan 0.000 0.599 244 A N 2.579 125.572 122.820 0.288 0.000 2.302 244 A HA 0.468 4.789 4.320 0.001 0.000 0.285 244 A C 0.118 177.827 177.584 0.209 0.000 1.105 244 A CA -0.595 51.558 52.037 0.193 0.000 0.816 244 A CB 0.448 19.533 19.000 0.142 0.000 1.067 244 A HN 0.676 nan 8.150 nan 0.000 0.489 245 R N 1.271 121.883 120.500 0.186 0.000 2.490 245 R HA 0.223 4.563 4.340 0.001 0.000 0.280 245 R C -0.278 176.124 176.300 0.169 0.000 1.077 245 R CA -0.085 56.136 56.100 0.203 0.000 1.065 245 R CB 0.375 30.791 30.300 0.194 0.000 1.003 245 R HN 0.837 nan 8.270 nan 0.000 0.470 246 Q N 1.924 121.832 119.800 0.179 0.000 2.306 246 Q HA 0.048 4.389 4.340 0.001 0.000 0.241 246 Q C -0.801 175.322 176.000 0.204 0.000 0.948 246 Q CA -0.310 55.581 55.803 0.146 0.000 0.886 246 Q CB 1.152 29.943 28.738 0.089 0.000 1.227 246 Q HN 0.605 nan 8.270 nan 0.000 0.457 247 D N -0.235 120.250 120.400 0.142 0.000 2.382 247 D HA -0.004 4.636 4.640 0.001 0.000 0.245 247 D C -0.113 176.340 176.300 0.254 0.000 1.120 247 D CA -0.041 54.058 54.000 0.165 0.000 0.890 247 D CB 0.516 41.367 40.800 0.085 0.000 1.201 247 D HN 0.329 nan 8.370 nan 0.000 0.433 248 F N 1.080 120.995 119.950 -0.058 0.000 2.661 248 F HA -0.032 4.495 4.527 0.001 0.000 0.298 248 F C 2.576 178.316 175.800 -0.101 0.000 1.137 248 F CA 0.479 58.419 58.000 -0.099 0.000 1.454 248 F CB -0.730 38.198 39.000 -0.119 0.000 1.103 248 F HN 0.411 nan 8.300 nan 0.000 0.577 249 S N -0.771 114.990 115.700 0.102 0.000 2.447 249 S HA -0.137 4.334 4.470 0.001 0.000 0.233 249 S C 1.806 176.393 174.600 -0.021 0.000 1.006 249 S CA 0.795 59.007 58.200 0.021 0.000 0.957 249 S CB -0.299 62.912 63.200 0.019 0.000 0.773 249 S HN 0.387 nan 8.310 nan 0.000 0.507 250 K N 0.515 120.902 120.400 -0.021 0.000 2.242 250 K HA 0.221 4.541 4.320 0.001 0.000 0.200 250 K C 1.947 178.468 176.600 -0.132 0.000 1.050 250 K CA 0.723 56.973 56.287 -0.061 0.000 0.981 250 K CB -0.117 32.361 32.500 -0.036 0.000 0.795 250 K HN 0.224 nan 8.250 nan 0.000 0.477 251 V N 1.059 120.856 119.914 -0.195 0.000 2.358 251 V HA -0.102 4.018 4.120 0.001 0.000 0.246 251 V C 1.100 176.972 176.094 -0.370 0.000 1.047 251 V CA 1.161 63.247 62.300 -0.356 0.000 1.035 251 V CB 0.043 31.482 31.823 -0.639 0.000 0.658 251 V HN -0.021 nan 8.190 nan 0.000 0.452 252 V N 1.139 120.851 119.914 -0.336 0.000 2.467 252 V HA 0.259 4.380 4.120 0.001 0.000 0.260 252 V C -1.794 174.185 176.094 -0.192 0.000 0.963 252 V CA -0.731 61.385 62.300 -0.306 0.000 0.856 252 V CB 1.206 32.773 31.823 -0.427 0.000 1.087 252 V HN 0.325 nan 8.190 nan 0.000 0.467 253 P HA -0.060 nan 4.420 nan 0.000 0.216 253 P C -1.251 176.005 177.300 -0.073 0.000 1.150 253 P CA 1.357 64.402 63.100 -0.091 0.000 0.837 253 P CB -0.598 31.054 31.700 -0.079 0.000 0.786 254 P HA -0.035 nan 4.420 nan 0.000 0.226 254 P C 0.258 177.540 177.300 -0.030 0.000 1.153 254 P CA 0.661 63.733 63.100 -0.047 0.000 0.777 254 P CB -0.155 31.517 31.700 -0.045 0.000 0.794 255 L N 1.909 123.097 121.223 -0.059 0.000 2.397 255 L HA 0.103 4.443 4.340 0.001 0.000 0.271 255 L C 1.074 177.945 176.870 0.002 0.000 1.148 255 L CA -0.303 54.519 54.840 -0.030 0.000 0.825 255 L CB -0.209 41.774 42.059 -0.126 0.000 1.117 255 L HN 0.087 nan 8.230 nan 0.000 0.456 256 D N 2.578 123.010 120.400 0.053 0.000 2.393 256 D HA -0.039 4.601 4.640 0.001 0.000 0.246 256 D C 0.425 176.751 176.300 0.044 0.000 1.275 256 D CA -0.481 53.555 54.000 0.061 0.000 0.979 256 D CB 0.900 41.770 40.800 0.115 0.000 1.101 256 D HN 0.521 nan 8.370 nan 0.000 0.505 257 E N -0.632 119.598 120.200 0.050 0.000 2.358 257 E HA -0.127 4.223 4.350 0.001 0.000 0.195 257 E C 0.881 177.517 176.600 0.060 0.000 1.010 257 E CA 0.430 56.854 56.400 0.040 0.000 0.856 257 E CB 0.129 29.852 29.700 0.038 0.000 0.795 257 E HN 0.327 nan 8.360 nan 0.000 0.504 258 D N -0.469 120.002 120.400 0.119 0.000 2.123 258 D HA -0.074 4.566 4.640 0.001 0.000 0.200 258 D C 1.772 178.055 176.300 -0.028 0.000 0.976 258 D CA 1.201 55.323 54.000 0.203 0.000 0.831 258 D CB -0.438 40.556 40.800 0.323 0.000 0.974 258 D HN 0.294 nan 8.370 nan 0.000 0.469 259 G N 0.681 109.404 108.800 -0.128 0.000 2.402 259 G HA2 -0.252 3.708 3.960 0.001 0.000 0.216 259 G HA3 -0.252 3.708 3.960 0.001 0.000 0.216 259 G C 1.693 176.395 174.900 -0.331 0.000 1.162 259 G CA 0.338 45.090 45.100 -0.581 0.000 0.777 259 G HN 0.219 nan 8.290 nan 0.000 0.539 260 R N 0.461 120.879 120.500 -0.136 0.000 2.081 260 R HA -0.056 4.284 4.340 0.001 0.000 0.235 260 R C 2.905 179.166 176.300 -0.065 0.000 1.131 260 R CA 1.446 57.531 56.100 -0.024 0.000 0.960 260 R CB -0.598 29.725 30.300 0.039 0.000 0.856 260 R HN 0.426 nan 8.270 nan 0.000 0.436 261 S N 1.095 116.757 115.700 -0.065 0.000 2.382 261 S HA -0.134 4.337 4.470 0.001 0.000 0.228 261 S C 1.920 176.492 174.600 -0.046 0.000 1.027 261 S CA 1.069 59.258 58.200 -0.018 0.000 0.991 261 S CB -0.077 63.206 63.200 0.138 0.000 0.823 261 S HN 0.265 nan 8.310 nan 0.000 0.469 262 L N 0.876 121.936 121.223 -0.272 0.000 2.095 262 L HA 0.257 4.598 4.340 0.001 0.000 0.204 262 L C 2.131 178.917 176.870 -0.141 0.000 1.080 262 L CA 1.423 56.022 54.840 -0.402 0.000 0.759 262 L CB -0.779 40.745 42.059 -0.891 0.000 0.914 262 L HN 0.433 nan 8.230 nan 0.000 0.439 263 L N -0.469 120.710 121.223 -0.075 0.000 2.083 263 L HA -0.159 4.182 4.340 0.001 0.000 0.209 263 L C 2.668 179.540 176.870 0.002 0.000 1.083 263 L CA 2.131 56.965 54.840 -0.011 0.000 0.752 263 L CB -0.852 41.094 42.059 -0.189 0.000 0.899 263 L HN 0.583 nan 8.230 nan 0.000 0.433 264 S N -1.675 114.003 115.700 -0.037 0.000 2.402 264 S HA -0.203 4.267 4.470 0.001 0.000 0.229 264 S C 1.822 176.151 174.600 -0.450 0.000 1.021 264 S CA 0.990 59.053 58.200 -0.229 0.000 0.974 264 S CB -0.576 62.310 63.200 -0.523 0.000 0.800 264 S HN 0.687 nan 8.310 nan 0.000 0.484 265 Q N 0.342 119.958 119.800 -0.307 0.000 2.230 265 Q HA 0.172 4.512 4.340 0.001 0.000 0.202 265 Q C 2.171 178.066 176.000 -0.175 0.000 0.963 265 Q CA 1.157 56.776 55.803 -0.306 0.000 0.866 265 Q CB -0.328 28.421 28.738 0.018 0.000 0.931 265 Q HN 0.624 nan 8.270 nan 0.000 0.452 266 M N -0.008 119.530 119.600 -0.104 0.000 2.349 266 M HA -0.040 4.440 4.480 0.001 0.000 0.266 266 M C 1.132 177.377 176.300 -0.092 0.000 1.076 266 M CA 1.046 56.323 55.300 -0.039 0.000 1.126 266 M CB 0.233 32.822 32.600 -0.019 0.000 1.392 266 M HN 0.149 nan 8.290 nan 0.000 0.440 267 L N -0.691 120.404 121.223 -0.213 0.000 2.872 267 L HA 0.180 4.521 4.340 0.001 0.000 0.245 267 L C 0.166 176.997 176.870 -0.065 0.000 1.211 267 L CA -0.516 54.142 54.840 -0.304 0.000 1.013 267 L CB -0.590 41.180 42.059 -0.481 0.000 1.326 267 L HN 0.153 nan 8.230 nan 0.000 0.525 268 H N -0.765 118.332 119.070 0.044 0.000 2.929 268 H HA -0.048 4.509 4.556 0.001 0.000 0.358 268 H C 0.593 175.917 175.328 -0.006 0.000 1.111 268 H CA 0.692 56.748 56.048 0.014 0.000 1.409 268 H CB 0.786 30.557 29.762 0.015 0.000 1.373 268 H HN 0.044 nan 8.280 nan 0.000 0.610 269 Y N 0.158 120.551 120.300 0.155 0.000 2.153 269 Y HA -0.155 4.396 4.550 0.001 0.000 0.289 269 Y C 1.407 176.741 175.900 -0.942 0.000 1.127 269 Y CA 1.255 59.209 58.100 -0.243 0.000 1.131 269 Y CB 0.043 38.450 38.460 -0.087 0.000 0.995 269 Y HN 0.551 nan 8.280 nan 0.000 0.505 270 D N 1.235 121.244 120.400 -0.650 0.000 2.363 270 D HA 0.008 4.648 4.640 0.001 0.000 0.263 270 D C -1.877 174.228 176.300 -0.324 0.000 1.258 270 D CA -1.791 51.730 54.000 -0.799 0.000 0.907 270 D CB 1.113 41.739 40.800 -0.289 0.000 1.107 270 D HN 0.058 nan 8.370 nan 0.000 0.495 271 P HA -0.129 nan 4.420 nan 0.000 0.218 271 P C 0.764 178.071 177.300 0.012 0.000 1.148 271 P CA 0.837 63.912 63.100 -0.041 0.000 0.822 271 P CB 0.287 32.004 31.700 0.028 0.000 0.784 272 N N -0.533 118.175 118.700 0.013 0.000 2.459 272 N HA -0.075 4.665 4.740 0.001 0.000 0.181 272 N C 1.178 176.699 175.510 0.018 0.000 1.046 272 N CA 0.877 53.945 53.050 0.030 0.000 0.904 272 N CB -0.109 38.405 38.487 0.044 0.000 0.964 272 N HN 0.156 nan 8.380 nan 0.000 0.444 273 K N 0.523 120.916 120.400 -0.011 0.000 2.354 273 K HA 0.123 4.443 4.320 0.001 0.000 0.194 273 K C 0.709 177.380 176.600 0.119 0.000 1.045 273 K CA -0.126 56.145 56.287 -0.028 0.000 1.026 273 K CB 0.292 32.656 32.500 -0.226 0.000 0.866 273 K HN 0.101 nan 8.250 nan 0.000 0.530 274 R N 1.407 121.998 120.500 0.152 0.000 2.570 274 R HA 0.119 4.460 4.340 0.001 0.000 0.277 274 R C -0.014 176.396 176.300 0.183 0.000 1.039 274 R CA -0.081 56.153 56.100 0.222 0.000 1.065 274 R CB 0.170 30.578 30.300 0.179 0.000 0.964 274 R HN 0.082 nan 8.270 nan 0.000 0.428 275 I N 3.605 124.285 120.570 0.184 0.000 2.648 275 I HA -0.061 4.109 4.170 0.001 0.000 0.284 275 I C 0.290 176.496 176.117 0.148 0.000 1.153 275 I CA 0.386 61.783 61.300 0.162 0.000 1.426 275 I CB 0.768 38.867 38.000 0.165 0.000 1.381 275 I HN 0.821 nan 8.210 nan 0.000 0.571 276 S N 5.847 121.632 115.700 0.142 0.000 2.614 276 S HA 0.355 4.825 4.470 0.001 0.000 0.265 276 S C 1.088 175.776 174.600 0.147 0.000 1.303 276 S CA -0.195 58.095 58.200 0.150 0.000 1.000 276 S CB 1.645 64.930 63.200 0.140 0.000 0.935 276 S HN 0.796 nan 8.310 nan 0.000 0.551 277 A N 1.279 124.189 122.820 0.150 0.000 1.933 277 A HA -0.078 4.243 4.320 0.001 0.000 0.218 277 A C 2.204 179.826 177.584 0.063 0.000 1.175 277 A CA 1.508 53.596 52.037 0.086 0.000 0.628 277 A CB -0.789 18.225 19.000 0.023 0.000 0.814 277 A HN 0.877 nan 8.150 nan 0.000 0.444 278 K N -0.609 119.842 120.400 0.085 0.000 2.057 278 K HA -0.031 4.289 4.320 0.001 0.000 0.206 278 K C 2.203 178.862 176.600 0.098 0.000 1.050 278 K CA 1.024 57.354 56.287 0.071 0.000 0.935 278 K CB -0.231 32.321 32.500 0.086 0.000 0.715 278 K HN 0.419 nan 8.250 nan 0.000 0.439 279 A N 0.906 123.799 122.820 0.121 0.000 1.968 279 A HA -0.030 4.291 4.320 0.001 0.000 0.217 279 A C 2.210 179.908 177.584 0.191 0.000 1.169 279 A CA 1.540 53.661 52.037 0.140 0.000 0.638 279 A CB -0.430 18.649 19.000 0.131 0.000 0.812 279 A HN 0.374 nan 8.150 nan 0.000 0.446 280 A N -0.179 122.766 122.820 0.210 0.000 2.019 280 A HA -0.012 4.308 4.320 0.001 0.000 0.219 280 A C 2.031 179.875 177.584 0.433 0.000 1.164 280 A CA 1.345 53.568 52.037 0.311 0.000 0.644 280 A CB -0.539 18.606 19.000 0.242 0.000 0.805 280 A HN 0.484 nan 8.150 nan 0.000 0.449 281 L N -1.197 120.164 121.223 0.230 0.000 2.217 281 L HA -0.087 4.254 4.340 0.001 0.000 0.211 281 L C 2.647 179.732 176.870 0.360 0.000 1.107 281 L CA 0.814 55.753 54.840 0.165 0.000 0.783 281 L CB -0.278 41.746 42.059 -0.059 0.000 0.919 281 L HN 0.402 nan 8.230 nan 0.000 0.442 282 A N -2.147 120.852 122.820 0.298 0.000 2.251 282 A HA -0.046 4.274 4.320 0.001 0.000 0.209 282 A C 0.876 178.634 177.584 0.290 0.000 1.187 282 A CA -0.082 52.108 52.037 0.255 0.000 0.823 282 A CB -0.648 18.449 19.000 0.160 0.000 0.846 282 A HN 0.279 nan 8.150 nan 0.000 0.486 283 H N 0.885 120.151 119.070 0.327 0.000 2.815 283 H HA 0.106 4.662 4.556 0.001 0.000 0.350 283 H C -1.575 173.873 175.328 0.199 0.000 1.080 283 H CA -1.240 54.949 56.048 0.235 0.000 1.433 283 H CB 1.263 31.148 29.762 0.206 0.000 1.432 283 H HN 0.057 nan 8.280 nan 0.000 0.592 284 P HA -0.192 nan 4.420 nan 0.000 0.219 284 P C 1.554 179.012 177.300 0.263 0.000 1.146 284 P CA 0.841 64.040 63.100 0.164 0.000 0.808 284 P CB -0.215 31.512 31.700 0.047 0.000 0.779 285 F N 0.118 120.205 119.950 0.228 0.000 2.192 285 F HA -0.180 4.347 4.527 0.001 0.000 0.301 285 F C 1.549 177.194 175.800 -0.259 0.000 1.079 285 F CA 1.427 59.324 58.000 -0.172 0.000 1.303 285 F CB -0.692 37.995 39.000 -0.522 0.000 1.024 285 F HN -0.228 nan 8.300 nan 0.000 0.494 286 F N 0.921 120.860 119.950 -0.018 0.000 2.765 286 F HA 0.038 4.565 4.527 0.000 0.000 0.302 286 F C 2.395 178.055 175.800 -0.233 0.000 1.111 286 F CA 0.416 58.284 58.000 -0.220 0.000 1.359 286 F CB -1.187 37.809 39.000 -0.007 0.000 1.097 286 F HN 0.161 nan 8.300 nan 0.000 0.577 287 Q N 0.870 120.682 119.800 0.020 0.000 2.173 287 Q HA -0.249 4.091 4.340 0.001 0.000 0.208 287 Q C 0.228 176.184 176.000 -0.074 0.000 0.989 287 Q CA 2.194 57.991 55.803 -0.009 0.000 0.872 287 Q CB -0.824 27.923 28.738 0.014 0.000 0.909 287 Q HN 0.437 nan 8.270 nan 0.000 0.420 288 D N 0.528 120.855 120.400 -0.122 0.000 2.559 288 D HA 0.161 4.801 4.640 0.001 0.000 0.234 288 D C 0.130 176.320 176.300 -0.183 0.000 1.226 288 D CA -0.530 53.391 54.000 -0.132 0.000 0.830 288 D CB 0.173 40.905 40.800 -0.112 0.000 1.028 288 D HN 0.107 nan 8.370 nan 0.000 0.492 289 V N 1.321 121.087 119.914 -0.246 0.000 2.763 289 V HA 0.359 4.479 4.120 0.001 0.000 0.306 289 V C 0.479 176.433 176.094 -0.233 0.000 1.059 289 V CA 0.829 62.955 62.300 -0.290 0.000 1.138 289 V CB 0.875 32.389 31.823 -0.516 0.000 0.940 289 V HN 0.625 nan 8.190 nan 0.000 0.489 290 T N 3.120 117.572 114.554 -0.170 0.000 2.645 290 T HA 0.493 4.843 4.350 0.001 0.000 0.273 290 T C -0.481 174.166 174.700 -0.087 0.000 0.960 290 T CA -0.794 61.236 62.100 -0.117 0.000 1.051 290 T CB 1.566 70.379 68.868 -0.091 0.000 1.366 290 T HN 0.610 nan 8.240 nan 0.000 0.536 291 K N 2.192 122.557 120.400 -0.058 0.000 2.842 291 K HA 0.343 4.663 4.320 0.001 0.000 0.176 291 K C -2.422 174.153 176.600 -0.042 0.000 1.080 291 K CA -1.766 54.499 56.287 -0.037 0.000 0.954 291 K CB 0.545 33.039 32.500 -0.010 0.000 1.203 291 K HN 0.512 nan 8.250 nan 0.000 0.611 292 P HA -0.003 nan 4.420 nan 0.000 0.271 292 P C -0.351 176.915 177.300 -0.057 0.000 1.233 292 P CA -0.429 62.634 63.100 -0.061 0.000 0.789 292 P CB 0.956 32.609 31.700 -0.077 0.000 0.951 293 V N 3.392 123.284 119.914 -0.036 0.000 2.394 293 V HA 0.243 4.363 4.120 0.001 0.000 0.282 293 V C -1.637 174.449 176.094 -0.013 0.000 1.031 293 V CA -1.528 60.759 62.300 -0.023 0.000 0.881 293 V CB 0.878 32.696 31.823 -0.009 0.000 0.982 293 V HN 0.662 nan 8.190 nan 0.000 0.451 294 P HA 0.072 nan 4.420 nan 0.000 0.271 294 P C -0.720 176.644 177.300 0.107 0.000 1.233 294 P CA -0.155 62.943 63.100 -0.003 0.000 0.789 294 P CB 0.442 32.014 31.700 -0.213 0.000 0.951 295 H N 1.781 120.926 119.070 0.124 0.000 2.556 295 H HA 0.419 4.975 4.556 0.000 0.000 0.310 295 H C -0.789 174.613 175.328 0.124 0.000 1.057 295 H CA -0.534 55.567 56.048 0.088 0.000 1.264 295 H CB 0.304 30.110 29.762 0.073 0.000 1.404 295 H HN 0.239 nan 8.280 nan 0.000 0.462 296 L N 0.000 121.038 121.223 -0.308 0.000 2.949 296 L HA 0.000 4.340 4.340 0.001 0.000 0.249 296 L CA 0.000 54.673 54.840 -0.278 0.000 0.813 296 L CB 0.000 41.881 42.059 -0.297 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502