REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2c8n_1_E DATA FIRST_RESID 3 DATA SEQUENCE KARMTVDKDY KIAEIDKRIY GSFVEHLGRA VYDGLYQPGN SKSDEDGFRK DATA SEQUENCE DVIELVKELN VPIIRYPGGN FVSNYFWEDG VGPVEDRPRR LDLAWKSIEP DATA SEQUENCE NQVGINEFAK WCKKVNAEIM MAVNLGTRGI SDACNLLEYC NHPGGSKYSD DATA SEQUENCE MRIKHGVKEP HNIKVWCLGN AMDGPWQVGH KTMDEYGRIA EETARAMKMI DATA SEQUENCE DPSIELVACG SSSKDMPTFP QWEATVLDYA YDYVDYISLH QYYGNKENDT DATA SEQUENCE ADFLAKSDDL DDFIRSVIAT CDYIKAKKRS KKDIYLSFDE WNVWYHSNNE DATA SEQUENCE DANIMQNEPW RIAPPLLEDI YTFEDALLVG LMLITLMKHA DRIKIACLAQ DATA SEQUENCE LINVIAPIVT ERNGGAAWRQ TIFYPFMHAS KYGRGIVLQP VINSPLHDTS DATA SEQUENCE KHEDVTDIES VAIYNEEKEE VTIFAVNRNI HEDIVLVSDV RGMKDYRLLE DATA SEQUENCE HIVLEHQDLK IRNSVNGEEV YPKNSDKSSF XXXILTSMLR RASWNVIRIG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.616 176.600 0.027 0.000 0.988 3 K CA 0.000 56.302 56.287 0.025 0.000 0.838 3 K CB 0.000 32.512 32.500 0.020 0.000 1.064 4 A N 0.320 123.157 122.820 0.028 0.000 2.384 4 A HA 0.966 5.286 4.320 0.001 0.000 0.312 4 A C -0.847 176.752 177.584 0.025 0.000 1.113 4 A CA -0.321 51.734 52.037 0.029 0.000 0.779 4 A CB 1.749 20.769 19.000 0.033 0.000 1.307 4 A HN 1.099 nan 8.150 nan 0.000 0.436 5 R N 0.544 121.059 120.500 0.025 0.000 2.750 5 R HA 0.882 5.222 4.340 0.001 0.000 0.281 5 R C -0.539 175.775 176.300 0.024 0.000 0.972 5 R CA 0.069 56.182 56.100 0.023 0.000 0.912 5 R CB 1.163 nan 30.300 nan 0.000 1.187 5 R HN 1.809 nan 8.270 nan 0.000 0.464 6 M N -0.820 118.793 119.600 0.023 0.000 2.716 6 M HA 0.956 5.436 4.480 0.001 0.000 0.278 6 M C -0.195 176.122 176.300 0.028 0.000 1.281 6 M CA -0.442 54.873 55.300 0.024 0.000 0.814 6 M CB 2.270 34.879 32.600 0.015 0.000 1.719 6 M HN 0.933 nan 8.290 nan 0.000 0.457 7 T N 0.866 115.440 114.554 0.034 0.000 2.841 7 T HA 0.664 5.014 4.350 0.001 0.000 0.285 7 T C -0.977 173.746 174.700 0.039 0.000 0.991 7 T CA -0.791 61.334 62.100 0.041 0.000 0.966 7 T CB 1.124 nan 68.868 nan 0.000 0.962 7 T HN 0.572 nan 8.240 nan 0.000 0.438 8 V N 3.966 123.900 119.914 0.033 0.000 2.275 8 V HA 0.357 4.477 4.120 0.001 0.000 0.272 8 V C -0.506 175.600 176.094 0.020 0.000 1.028 8 V CA -0.855 61.457 62.300 0.019 0.000 0.810 8 V CB 0.551 32.381 31.823 0.012 0.000 1.043 8 V HN 0.955 nan 8.190 nan 0.000 0.453 9 D N 3.285 123.708 120.400 0.039 0.000 2.280 9 D HA 0.300 4.941 4.640 0.001 0.000 0.236 9 D C 1.298 177.612 176.300 0.023 0.000 1.082 9 D CA -0.538 53.494 54.000 0.054 0.000 0.834 9 D CB 1.544 42.435 40.800 0.151 0.000 1.100 9 D HN 0.580 nan 8.370 nan 0.000 0.486 10 K N 2.013 122.386 120.400 -0.045 0.000 2.148 10 K HA -0.079 4.241 4.320 0.001 0.000 0.204 10 K C 0.208 176.807 176.600 -0.002 0.000 1.050 10 K CA 0.933 57.154 56.287 -0.110 0.000 0.942 10 K CB 0.237 32.569 32.500 -0.280 0.000 0.724 10 K HN 0.268 nan 8.250 nan 0.000 0.446 11 D N -0.270 120.152 120.400 0.037 0.000 2.328 11 D HA -0.032 4.608 4.640 0.001 0.000 0.221 11 D C -0.762 175.636 176.300 0.164 0.000 1.072 11 D CA 0.270 54.315 54.000 0.076 0.000 0.850 11 D CB 0.165 40.990 40.800 0.041 0.000 0.922 11 D HN 0.183 nan 8.370 nan 0.000 0.516 12 Y N 2.679 122.982 120.300 0.005 0.000 2.447 12 Y HA 0.247 4.798 4.550 0.001 0.000 0.325 12 Y C -0.555 175.358 175.900 0.022 0.000 0.976 12 Y CA -1.485 56.622 58.100 0.011 0.000 1.280 12 Y CB 0.275 38.738 38.460 0.004 0.000 1.104 12 Y HN -0.210 nan 8.280 nan 0.000 0.486 13 K N 4.729 125.180 120.400 0.085 0.000 2.340 13 K HA 0.613 4.934 4.320 0.001 0.000 0.244 13 K C -0.485 176.075 176.600 -0.067 0.000 0.973 13 K CA -0.813 55.450 56.287 -0.040 0.000 0.828 13 K CB 2.495 35.024 32.500 0.048 0.000 1.226 13 K HN 0.495 nan 8.250 nan 0.000 0.437 14 I N 0.133 120.649 120.570 -0.090 0.000 2.594 14 I HA 0.152 4.322 4.170 0.001 0.000 0.237 14 I C 0.723 176.838 176.117 -0.003 0.000 1.071 14 I CA 0.416 61.683 61.300 -0.056 0.000 1.427 14 I CB 0.304 38.246 38.000 -0.097 0.000 1.218 14 I HN 0.851 nan 8.210 nan 0.000 0.444 15 A N 0.041 122.858 122.820 -0.006 0.000 2.581 15 A HA 0.421 4.742 4.320 0.001 0.000 0.290 15 A C -1.208 176.379 177.584 0.005 0.000 1.119 15 A CA -0.496 51.547 52.037 0.011 0.000 0.670 15 A CB 1.044 20.053 19.000 0.015 0.000 1.280 15 A HN 0.205 nan 8.150 nan 0.000 0.425 16 E N 0.508 120.710 120.200 0.003 0.000 2.259 16 E HA 0.495 4.846 4.350 0.001 0.000 0.281 16 E C -0.858 175.730 176.600 -0.020 0.000 1.027 16 E CA -0.441 55.957 56.400 -0.004 0.000 0.838 16 E CB 0.513 30.210 29.700 -0.005 0.000 1.066 16 E HN 0.439 nan 8.360 nan 0.000 0.401 17 I N 3.909 124.469 120.570 -0.017 0.000 2.618 17 I HA -0.060 4.110 4.170 0.001 0.000 0.284 17 I C 0.687 176.774 176.117 -0.050 0.000 1.146 17 I CA 0.443 61.718 61.300 -0.042 0.000 1.425 17 I CB 0.439 38.431 38.000 -0.012 0.000 1.383 17 I HN 0.507 nan 8.210 nan 0.000 0.562 18 D N 6.926 127.274 120.400 -0.087 0.000 2.295 18 D HA 0.027 4.668 4.640 0.001 0.000 0.248 18 D C 1.049 177.290 176.300 -0.099 0.000 1.154 18 D CA -0.367 53.586 54.000 -0.080 0.000 0.857 18 D CB 1.158 41.905 40.800 -0.088 0.000 1.117 18 D HN 0.583 nan 8.370 nan 0.000 0.468 19 K N 3.435 123.816 120.400 -0.032 0.000 2.281 19 K HA -0.153 4.167 4.320 0.001 0.000 0.203 19 K C 1.238 177.831 176.600 -0.012 0.000 1.046 19 K CA 0.843 57.148 56.287 0.029 0.000 0.938 19 K CB 0.055 32.594 32.500 0.067 0.000 0.737 19 K HN 0.283 nan 8.250 nan 0.000 0.458 20 R N 0.660 121.128 120.500 -0.053 0.000 2.357 20 R HA 0.108 4.449 4.340 0.001 0.000 0.202 20 R C 1.864 178.106 176.300 -0.097 0.000 1.047 20 R CA 0.373 56.444 56.100 -0.048 0.000 1.034 20 R CB -0.216 30.050 30.300 -0.057 0.000 0.875 20 R HN 0.360 nan 8.270 nan 0.000 0.473 21 I N 0.000 120.419 120.570 -0.252 0.000 3.251 21 I HA -0.142 4.028 4.170 0.001 0.000 0.277 21 I C 0.116 175.967 176.117 -0.443 0.000 1.268 21 I CA 0.723 61.793 61.300 -0.382 0.000 1.449 21 I CB 0.338 38.004 38.000 -0.556 0.000 1.083 21 I HN 0.136 nan 8.210 nan 0.000 0.464 22 Y N 0.524 120.822 120.300 -0.004 0.000 2.708 22 Y HA 0.412 4.962 4.550 0.001 0.000 0.287 22 Y C 1.295 177.350 175.900 0.259 0.000 1.145 22 Y CA -0.619 57.483 58.100 0.002 0.000 1.249 22 Y CB -0.545 37.784 38.460 -0.218 0.000 1.152 22 Y HN -0.023 nan 8.280 nan 0.000 0.532 23 G N -0.238 108.736 108.800 0.289 0.000 2.611 23 G HA2 0.395 4.355 3.960 0.001 0.000 0.273 23 G HA3 0.395 4.355 3.960 0.001 0.000 0.273 23 G C -0.091 174.969 174.900 0.266 0.000 1.305 23 G CA 0.095 45.337 45.100 0.236 0.000 1.010 23 G HN 0.261 nan 8.290 nan 0.000 0.509 24 S N -2.164 113.629 115.700 0.155 0.000 2.843 24 S HA 0.737 5.208 4.470 0.001 0.000 0.301 24 S C -2.165 172.554 174.600 0.200 0.000 1.206 24 S CA -0.557 57.694 58.200 0.085 0.000 0.875 24 S CB 1.365 64.535 63.200 -0.049 0.000 1.248 24 S HN 1.097 nan 8.310 nan 0.000 0.555 25 F N 1.428 121.351 119.950 -0.044 0.000 2.623 25 F HA 0.682 5.210 4.527 0.001 0.000 0.323 25 F C -2.006 173.772 175.800 -0.038 0.000 1.158 25 F CA -0.749 57.240 58.000 -0.019 0.000 1.030 25 F CB 1.075 40.044 39.000 -0.052 0.000 1.280 25 F HN 0.340 nan 8.300 nan 0.000 0.474 26 V N 5.786 125.612 119.914 -0.146 0.000 2.444 26 V HA 0.459 4.579 4.120 0.001 0.000 0.294 26 V C -0.517 175.256 176.094 -0.536 0.000 1.022 26 V CA -0.637 61.425 62.300 -0.397 0.000 0.850 26 V CB 1.625 33.384 31.823 -0.107 0.000 0.992 26 V HN 0.805 nan 8.190 nan 0.000 0.426 27 E N 2.627 122.370 120.200 -0.762 0.000 2.221 27 E HA 0.389 4.740 4.350 0.001 0.000 0.268 27 E C -0.379 175.891 176.600 -0.550 0.000 0.933 27 E CA -0.813 55.255 56.400 -0.553 0.000 0.809 27 E CB 1.157 30.552 29.700 -0.508 0.000 1.190 27 E HN 0.751 nan 8.360 nan 0.000 0.406 28 H N 3.624 122.201 119.070 -0.822 0.000 3.220 28 H HA 0.148 4.704 4.556 0.001 0.000 0.225 28 H C -0.545 174.445 175.328 -0.564 0.000 1.869 28 H CA 0.132 55.635 56.048 -0.908 0.000 1.428 28 H CB -0.243 28.447 29.762 -1.787 0.000 1.792 28 H HN 0.210 nan 8.280 nan 0.000 0.595 29 L N 0.518 121.480 121.223 -0.435 0.000 2.365 29 L HA 0.386 4.726 4.340 0.001 0.000 0.273 29 L C 1.005 177.620 176.870 -0.424 0.000 1.000 29 L CA -0.186 54.342 54.840 -0.520 0.000 0.819 29 L CB 1.373 42.948 42.059 -0.807 0.000 1.284 29 L HN 0.645 nan 8.230 nan 0.000 0.418 30 G N 4.071 112.679 108.800 -0.320 0.000 2.698 30 G HA2 -0.382 3.578 3.960 0.001 0.000 0.337 30 G HA3 -0.382 3.578 3.960 0.001 0.000 0.337 30 G C 0.625 175.424 174.900 -0.168 0.000 1.286 30 G CA 0.749 45.717 45.100 -0.221 0.000 1.000 30 G HN 0.738 nan 8.290 nan 0.000 0.547 31 R N 1.237 121.617 120.500 -0.200 0.000 2.515 31 R HA 0.493 4.833 4.340 0.001 0.000 0.294 31 R C 2.409 178.566 176.300 -0.239 0.000 1.021 31 R CA 0.592 56.595 56.100 -0.163 0.000 1.081 31 R CB 0.089 30.311 30.300 -0.130 0.000 1.263 31 R HN 0.526 nan 8.270 nan 0.000 0.557 32 A N 0.499 123.122 122.820 -0.328 0.000 1.877 32 A HA -0.108 4.213 4.320 0.001 0.000 0.216 32 A C 1.933 179.258 177.584 -0.432 0.000 1.186 32 A CA 1.498 53.298 52.037 -0.395 0.000 0.620 32 A CB -0.041 18.673 19.000 -0.477 0.000 0.822 32 A HN 0.121 nan 8.150 nan 0.000 0.443 33 V N -2.169 117.434 119.914 -0.519 0.000 2.484 33 V HA 0.064 4.184 4.120 0.001 0.000 0.236 33 V C 0.578 176.382 176.094 -0.483 0.000 1.062 33 V CA 0.301 62.198 62.300 -0.672 0.000 1.081 33 V CB -0.866 30.273 31.823 -1.140 0.000 0.751 33 V HN 0.484 nan 8.190 nan 0.000 0.484 34 Y N 1.291 121.505 120.300 -0.144 0.000 2.335 34 Y HA 0.372 4.922 4.550 0.001 0.000 0.331 34 Y C 0.933 176.799 175.900 -0.056 0.000 1.094 34 Y CA -0.242 57.843 58.100 -0.025 0.000 1.253 34 Y CB -0.037 38.417 38.460 -0.010 0.000 1.203 34 Y HN 0.317 nan 8.280 nan 0.000 0.508 35 D N 0.529 120.990 120.400 0.102 0.000 2.945 35 D HA -0.170 4.470 4.640 0.001 0.000 0.225 35 D C 0.539 176.810 176.300 -0.048 0.000 1.158 35 D CA 1.409 55.418 54.000 0.015 0.000 0.805 35 D CB -0.905 39.904 40.800 0.013 0.000 1.098 35 D HN 0.884 nan 8.370 nan 0.000 0.426 36 G N -0.726 108.026 108.800 -0.081 0.000 2.890 36 G HA2 0.347 4.307 3.960 0.001 0.000 0.199 36 G HA3 0.347 4.307 3.960 0.001 0.000 0.199 36 G C 1.069 175.889 174.900 -0.133 0.000 1.729 36 G CA 0.087 45.102 45.100 -0.142 0.000 0.767 36 G HN 0.397 nan 8.290 nan 0.000 0.804 37 L N -1.426 119.659 121.223 -0.230 0.000 2.313 37 L HA 0.434 4.774 4.340 0.001 0.000 0.214 37 L C 0.721 177.557 176.870 -0.056 0.000 1.119 37 L CA 0.742 55.429 54.840 -0.255 0.000 0.809 37 L CB -0.426 41.168 42.059 -0.775 0.000 0.933 37 L HN 0.217 nan 8.230 nan 0.000 0.449 38 Y N 1.717 121.918 120.300 -0.165 0.000 2.376 38 Y HA 0.545 5.095 4.550 0.001 0.000 0.326 38 Y C -0.798 175.102 175.900 0.000 0.000 0.970 38 Y CA -0.758 57.337 58.100 -0.010 0.000 1.248 38 Y CB 0.814 39.232 38.460 -0.070 0.000 1.117 38 Y HN 0.219 nan 8.280 nan 0.000 0.476 39 Q N 8.380 127.974 119.800 -0.344 0.000 3.244 39 Q HA 0.206 4.546 4.340 0.001 0.000 0.249 39 Q C -2.170 173.619 176.000 -0.351 0.000 0.951 39 Q CA -1.969 53.672 55.803 -0.269 0.000 0.740 39 Q CB 1.374 30.047 28.738 -0.109 0.000 1.334 39 Q HN 0.500 nan 8.270 nan 0.000 0.448 40 P HA -0.230 nan 4.420 nan 0.000 0.217 40 P C 0.965 178.141 177.300 -0.207 0.000 1.162 40 P CA 1.678 64.526 63.100 -0.420 0.000 0.901 40 P CB 0.133 31.650 31.700 -0.305 0.000 0.793 41 G N -0.828 107.889 108.800 -0.138 0.000 3.496 41 G HA2 -0.001 3.959 3.960 0.001 0.000 0.273 41 G HA3 -0.001 3.959 3.960 0.001 0.000 0.273 41 G C 0.280 175.140 174.900 -0.067 0.000 1.279 41 G CA -0.178 44.873 45.100 -0.083 0.000 1.041 41 G HN 0.225 nan 8.290 nan 0.000 0.539 42 N N 0.405 119.058 118.700 -0.078 0.000 2.456 42 N HA 0.104 4.844 4.740 0.001 0.000 0.296 42 N C 1.644 177.131 175.510 -0.039 0.000 1.102 42 N CA 0.119 53.137 53.050 -0.053 0.000 0.924 42 N CB 1.804 40.258 38.487 -0.055 0.000 1.186 42 N HN 0.037 nan 8.380 nan 0.000 0.492 43 S N 2.368 118.053 115.700 -0.025 0.000 2.481 43 S HA -0.026 4.445 4.470 0.001 0.000 0.231 43 S C 1.039 175.634 174.600 -0.010 0.000 0.996 43 S CA 0.897 59.087 58.200 -0.016 0.000 0.942 43 S CB 0.062 63.255 63.200 -0.012 0.000 0.768 43 S HN 0.568 nan 8.310 nan 0.000 0.520 44 K N 1.234 121.630 120.400 -0.007 0.000 2.367 44 K HA 0.333 4.653 4.320 0.001 0.000 0.194 44 K C 0.130 176.737 176.600 0.012 0.000 1.027 44 K CA -0.016 56.274 56.287 0.005 0.000 1.075 44 K CB 0.505 33.011 32.500 0.010 0.000 0.845 44 K HN 0.193 nan 8.250 nan 0.000 0.529 45 S N 1.837 117.533 115.700 -0.006 0.000 2.586 45 S HA 0.098 4.569 4.470 0.001 0.000 0.274 45 S C -0.233 174.362 174.600 -0.008 0.000 1.281 45 S CA -0.936 57.260 58.200 -0.006 0.000 1.035 45 S CB 0.928 64.086 63.200 -0.070 0.000 0.962 45 S HN 0.269 nan 8.310 nan 0.000 0.512 46 D N 0.541 120.950 120.400 0.015 0.000 2.478 46 D HA 0.090 4.731 4.640 0.001 0.000 0.274 46 D C 1.082 177.352 176.300 -0.051 0.000 1.234 46 D CA -0.668 53.336 54.000 0.006 0.000 1.069 46 D CB 0.125 40.961 40.800 0.060 0.000 1.113 46 D HN 0.542 nan 8.370 nan 0.000 0.571 47 E N -0.801 119.377 120.200 -0.036 0.000 2.515 47 E HA -0.143 4.208 4.350 0.001 0.000 0.201 47 E C -0.192 176.351 176.600 -0.096 0.000 1.071 47 E CA 0.647 57.017 56.400 -0.050 0.000 0.880 47 E CB -0.288 29.402 29.700 -0.017 0.000 0.828 47 E HN 0.357 nan 8.360 nan 0.000 0.540 48 D N 0.010 120.299 120.400 -0.184 0.000 2.433 48 D HA 0.154 4.795 4.640 0.001 0.000 0.211 48 D C 1.024 176.971 176.300 -0.587 0.000 1.114 48 D CA 0.682 54.453 54.000 -0.381 0.000 0.837 48 D CB 0.881 41.372 40.800 -0.514 0.000 0.984 48 D HN 0.350 nan 8.370 nan 0.000 0.505 49 G N 0.723 109.279 108.800 -0.408 0.000 2.143 49 G HA2 -0.273 3.687 3.960 0.001 0.000 0.249 49 G HA3 -0.273 3.687 3.960 0.001 0.000 0.249 49 G C -0.053 174.635 174.900 -0.354 0.000 0.981 49 G CA -0.334 44.493 45.100 -0.456 0.000 0.665 49 G HN 0.167 nan 8.290 nan 0.000 0.528 50 F N 1.262 121.218 119.950 0.010 0.000 2.396 50 F HA 0.569 5.096 4.527 0.001 0.000 0.343 50 F C 1.243 177.074 175.800 0.051 0.000 1.104 50 F CA -1.603 56.449 58.000 0.086 0.000 1.161 50 F CB 0.706 39.867 39.000 0.270 0.000 1.146 50 F HN -0.118 nan 8.300 nan 0.000 0.522 51 R N 2.894 123.542 120.500 0.247 0.000 2.446 51 R HA -0.006 4.334 4.340 0.001 0.000 0.314 51 R C 1.296 177.692 176.300 0.161 0.000 1.003 51 R CA 0.100 56.284 56.100 0.139 0.000 1.018 51 R CB 0.251 30.601 30.300 0.082 0.000 0.945 51 R HN 0.762 nan 8.270 nan 0.000 0.419 52 K N 2.044 122.508 120.400 0.107 0.000 2.097 52 K HA -0.157 4.163 4.320 0.001 0.000 0.205 52 K C 1.073 177.701 176.600 0.047 0.000 1.050 52 K CA 1.765 58.099 56.287 0.079 0.000 0.938 52 K CB 0.242 32.774 32.500 0.053 0.000 0.718 52 K HN 0.548 nan 8.250 nan 0.000 0.442 53 D N 0.141 120.565 120.400 0.040 0.000 2.117 53 D HA -0.152 4.488 4.640 0.001 0.000 0.197 53 D C 1.842 178.157 176.300 0.025 0.000 0.987 53 D CA 0.979 54.993 54.000 0.023 0.000 0.829 53 D CB -0.684 40.127 40.800 0.018 0.000 0.961 53 D HN 0.006 nan 8.370 nan 0.000 0.460 54 V N 1.043 120.987 119.914 0.049 0.000 2.287 54 V HA -0.249 3.871 4.120 0.001 0.000 0.248 54 V C 2.752 178.881 176.094 0.058 0.000 1.053 54 V CA 1.517 63.858 62.300 0.068 0.000 1.027 54 V CB -0.542 31.355 31.823 0.123 0.000 0.646 54 V HN 0.186 nan 8.190 nan 0.000 0.447 55 I N -0.292 120.302 120.570 0.040 0.000 2.194 55 I HA -0.230 3.940 4.170 0.001 0.000 0.246 55 I C 2.601 178.656 176.117 -0.102 0.000 1.093 55 I CA 1.391 62.628 61.300 -0.105 0.000 1.355 55 I CB -0.377 37.554 38.000 -0.116 0.000 1.046 55 I HN 0.313 nan 8.210 nan 0.000 0.413 56 E N 0.488 120.664 120.200 -0.040 0.000 2.150 56 E HA -0.127 4.223 4.350 0.001 0.000 0.193 56 E C 2.309 178.913 176.600 0.006 0.000 0.985 56 E CA 1.079 57.464 56.400 -0.024 0.000 0.814 56 E CB -0.236 29.459 29.700 -0.008 0.000 0.752 56 E HN 0.510 nan 8.360 nan 0.000 0.466 57 L N 0.066 121.304 121.223 0.025 0.000 2.109 57 L HA -0.092 4.248 4.340 0.001 0.000 0.207 57 L C 2.361 179.312 176.870 0.135 0.000 1.086 57 L CA 0.512 55.416 54.840 0.107 0.000 0.760 57 L CB -0.279 41.821 42.059 0.068 0.000 0.910 57 L HN -0.036 nan 8.230 nan 0.000 0.437 58 V N -0.356 119.563 119.914 0.009 0.000 2.667 58 V HA -0.209 3.911 4.120 0.001 0.000 0.252 58 V C 2.373 178.401 176.094 -0.111 0.000 1.065 58 V CA 1.444 63.696 62.300 -0.079 0.000 1.083 58 V CB -0.540 31.179 31.823 -0.174 0.000 0.692 58 V HN 0.389 nan 8.190 nan 0.000 0.468 59 K N -0.063 120.276 120.400 -0.101 0.000 2.103 59 K HA -0.119 4.201 4.320 0.001 0.000 0.204 59 K C 2.178 178.760 176.600 -0.031 0.000 1.052 59 K CA 1.144 57.377 56.287 -0.090 0.000 0.945 59 K CB -0.085 32.357 32.500 -0.096 0.000 0.722 59 K HN 0.526 nan 8.250 nan 0.000 0.443 60 E N 0.889 121.112 120.200 0.038 0.000 2.085 60 E HA -0.173 4.177 4.350 0.001 0.000 0.194 60 E C 1.954 178.581 176.600 0.044 0.000 0.994 60 E CA 0.948 57.413 56.400 0.108 0.000 0.801 60 E CB -0.026 29.840 29.700 0.277 0.000 0.743 60 E HN 0.228 nan 8.360 nan 0.000 0.453 61 L N 1.019 122.207 121.223 -0.058 0.000 2.201 61 L HA -0.125 4.215 4.340 0.001 0.000 0.212 61 L C 0.055 176.894 176.870 -0.051 0.000 1.105 61 L CA 0.423 55.163 54.840 -0.167 0.000 0.775 61 L CB -1.075 40.809 42.059 -0.291 0.000 0.913 61 L HN 0.253 nan 8.230 nan 0.000 0.440 62 N N -0.566 118.101 118.700 -0.054 0.000 2.524 62 N HA -0.200 4.541 4.740 0.001 0.000 0.299 62 N C -1.113 174.406 175.510 0.014 0.000 1.414 62 N CA 0.226 53.247 53.050 -0.049 0.000 0.670 62 N CB -1.060 37.387 38.487 -0.066 0.000 1.018 62 N HN -0.048 nan 8.380 nan 0.000 0.488 63 V N 3.685 123.603 119.914 0.007 0.000 2.350 63 V HA 0.377 4.498 4.120 0.001 0.000 0.285 63 V C -1.312 174.797 176.094 0.024 0.000 1.014 63 V CA -1.250 61.098 62.300 0.079 0.000 0.831 63 V CB 1.730 33.586 31.823 0.054 0.000 1.000 63 V HN 0.657 nan 8.190 nan 0.000 0.433 64 P HA 0.112 nan 4.420 nan 0.000 0.220 64 P C 0.190 177.494 177.300 0.007 0.000 1.152 64 P CA 0.876 63.985 63.100 0.016 0.000 0.812 64 P CB 0.689 32.411 31.700 0.037 0.000 0.792 65 I N -1.018 119.574 120.570 0.037 0.000 2.619 65 I HA 0.392 4.563 4.170 0.001 0.000 0.292 65 I C -1.535 174.628 176.117 0.078 0.000 1.100 65 I CA -1.287 60.035 61.300 0.036 0.000 1.043 65 I CB 2.162 40.174 38.000 0.019 0.000 1.239 65 I HN -0.369 nan 8.210 nan 0.000 0.420 66 I N 6.900 127.535 120.570 0.107 0.000 2.439 66 I HA 0.431 4.601 4.170 0.001 0.000 0.285 66 I C -0.164 176.106 176.117 0.255 0.000 1.021 66 I CA -0.625 60.797 61.300 0.205 0.000 1.091 66 I CB 1.691 39.859 38.000 0.281 0.000 1.242 66 I HN 0.518 nan 8.210 nan 0.000 0.439 67 R N 5.695 126.348 120.500 0.255 0.000 2.489 67 R HA 0.276 4.616 4.340 0.001 0.000 0.287 67 R C -1.749 174.816 176.300 0.441 0.000 1.053 67 R CA 0.240 56.476 56.100 0.228 0.000 1.036 67 R CB 0.569 30.864 30.300 -0.007 0.000 0.966 67 R HN 0.628 nan 8.270 nan 0.000 0.432 68 Y N 5.782 126.150 120.300 0.113 0.000 2.558 68 Y HA 0.324 4.874 4.550 0.001 0.000 0.333 68 Y C -2.398 173.488 175.900 -0.024 0.000 1.125 68 Y CA -1.957 56.123 58.100 -0.034 0.000 1.039 68 Y CB 2.525 40.766 38.460 -0.366 0.000 1.331 68 Y HN 0.509 nan 8.280 nan 0.000 0.456 69 P HA 0.371 nan 4.420 nan 0.000 0.272 69 P C -0.272 176.902 177.300 -0.210 0.000 1.408 69 P CA 0.525 62.934 63.100 -1.151 0.000 0.996 69 P CB 1.055 31.846 31.700 -1.514 0.000 1.481 70 G N -1.718 107.154 108.800 0.120 0.000 2.523 70 G HA2 0.521 4.481 3.960 0.001 0.000 0.291 70 G HA3 0.521 4.481 3.960 0.001 0.000 0.291 70 G C -0.747 174.312 174.900 0.267 0.000 1.450 70 G CA -0.097 45.224 45.100 0.367 0.000 0.790 70 G HN 0.230 nan 8.290 nan 0.000 0.496 71 G N -0.719 108.257 108.800 0.294 0.000 2.716 71 G HA2 -0.147 3.813 3.960 0.001 0.000 0.686 71 G HA3 -0.147 3.813 3.960 0.001 0.000 0.686 71 G C 0.695 175.842 174.900 0.413 0.000 1.337 71 G CA 0.336 45.758 45.100 0.537 0.000 0.829 71 G HN 1.134 nan 8.290 nan 0.000 0.599 72 N N -0.329 118.647 118.700 0.459 0.000 2.184 72 N HA -0.221 4.519 4.740 0.001 0.000 0.190 72 N C 2.042 177.701 175.510 0.248 0.000 1.011 72 N CA 1.904 55.134 53.050 0.300 0.000 0.867 72 N CB -0.129 38.479 38.487 0.201 0.000 0.993 72 N HN 0.598 nan 8.380 nan 0.000 0.433 73 F N 1.385 121.474 119.950 0.233 0.000 2.120 73 F HA -0.180 4.347 4.527 0.001 0.000 0.300 73 F C 2.133 177.971 175.800 0.064 0.000 1.095 73 F CA 1.010 59.102 58.000 0.153 0.000 1.249 73 F CB -0.493 38.588 39.000 0.134 0.000 0.995 73 F HN -0.151 nan 8.300 nan 0.000 0.480 74 V N -0.456 119.474 119.914 0.027 0.000 2.970 74 V HA -0.180 3.941 4.120 0.001 0.000 0.260 74 V C 2.107 178.166 176.094 -0.058 0.000 1.100 74 V CA 1.966 64.226 62.300 -0.067 0.000 1.122 74 V CB -0.550 31.309 31.823 0.060 0.000 0.721 74 V HN 0.453 nan 8.190 nan 0.000 0.483 75 S N 0.704 116.381 115.700 -0.038 0.000 2.447 75 S HA -0.095 4.376 4.470 0.001 0.000 0.233 75 S C 1.424 175.976 174.600 -0.080 0.000 1.006 75 S CA 1.413 59.589 58.200 -0.041 0.000 0.957 75 S CB -0.282 62.907 63.200 -0.017 0.000 0.773 75 S HN 0.707 nan 8.310 nan 0.000 0.507 76 N N -0.066 118.573 118.700 -0.102 0.000 2.517 76 N HA 0.160 4.900 4.740 0.001 0.000 0.285 76 N C -1.186 174.303 175.510 -0.035 0.000 1.528 76 N CA -0.430 52.588 53.050 -0.053 0.000 0.892 76 N CB 0.181 38.697 38.487 0.048 0.000 1.356 76 N HN 0.257 nan 8.380 nan 0.000 0.495 77 Y N 0.412 120.488 120.300 -0.372 0.000 2.361 77 Y HA 0.559 5.109 4.550 0.001 0.000 0.332 77 Y C -1.357 174.361 175.900 -0.302 0.000 1.101 77 Y CA -1.140 56.754 58.100 -0.343 0.000 1.137 77 Y CB 0.503 38.601 38.460 -0.602 0.000 1.207 77 Y HN -0.060 nan 8.280 nan 0.000 0.463 78 F N 7.020 126.578 119.950 -0.654 0.000 2.366 78 F HA 0.175 4.702 4.527 0.001 0.000 0.366 78 F C 0.576 175.835 175.800 -0.901 0.000 1.096 78 F CA -1.391 56.260 58.000 -0.583 0.000 1.060 78 F CB 0.427 39.205 39.000 -0.370 0.000 1.282 78 F HN 0.802 nan 8.300 nan 0.000 0.450 79 W N 2.035 122.910 121.300 -0.709 0.000 2.331 79 W HA -0.183 4.477 4.660 0.001 0.000 0.291 79 W C 0.667 177.041 176.519 -0.242 0.000 1.214 79 W CA 1.543 58.560 57.345 -0.547 0.000 1.228 79 W CB -0.724 28.630 29.460 -0.176 0.000 1.135 79 W HN 0.453 nan 8.180 nan 0.000 0.537 80 E N 1.095 120.635 120.200 -1.099 0.000 2.219 80 E HA -0.203 4.147 4.350 0.001 0.000 0.198 80 E C 1.532 177.922 176.600 -0.350 0.000 0.998 80 E CA 2.030 57.895 56.400 -0.892 0.000 0.818 80 E CB -0.511 28.682 29.700 -0.844 0.000 0.741 80 E HN 0.180 nan 8.360 nan 0.000 0.477 81 D N -0.650 119.586 120.400 -0.273 0.000 2.310 81 D HA -0.056 4.584 4.640 0.001 0.000 0.212 81 D C 1.719 178.026 176.300 0.012 0.000 0.965 81 D CA 1.195 55.126 54.000 -0.116 0.000 0.879 81 D CB -0.223 40.522 40.800 -0.091 0.000 0.921 81 D HN 0.323 nan 8.370 nan 0.000 0.510 82 G N 0.206 109.051 108.800 0.075 0.000 3.088 82 G HA2 0.220 4.180 3.960 0.001 0.000 0.217 82 G HA3 0.220 4.180 3.960 0.001 0.000 0.217 82 G C 0.692 175.700 174.900 0.179 0.000 1.159 82 G CA 0.217 45.450 45.100 0.220 0.000 0.760 82 G HN 0.239 nan 8.290 nan 0.000 0.550 83 V N -3.247 116.721 119.914 0.089 0.000 3.103 83 V HA 0.976 5.097 4.120 0.001 0.000 0.318 83 V C 0.565 176.531 176.094 -0.212 0.000 1.114 83 V CA -0.352 61.972 62.300 0.041 0.000 1.020 83 V CB 0.988 32.933 31.823 0.203 0.000 1.085 83 V HN 1.332 nan 8.190 nan 0.000 0.446 84 G N 1.716 110.173 108.800 -0.572 0.000 2.796 84 G HA2 -0.062 3.898 3.960 0.001 0.000 0.571 84 G HA3 -0.062 3.898 3.960 0.001 0.000 0.571 84 G C -2.909 171.886 174.900 -0.175 0.000 1.370 84 G CA -0.449 44.264 45.100 -0.644 0.000 0.856 84 G HN 0.991 nan 8.290 nan 0.000 0.538 85 P HA 0.147 nan 4.420 nan 0.000 0.258 85 P C 1.226 178.528 177.300 0.002 0.000 1.172 85 P CA 0.362 63.463 63.100 0.001 0.000 0.762 85 P CB 1.007 32.720 31.700 0.022 0.000 0.764 86 V N 3.941 123.869 119.914 0.023 0.000 2.469 86 V HA -0.278 3.842 4.120 0.001 0.000 0.251 86 V C 1.486 177.596 176.094 0.027 0.000 1.064 86 V CA 2.164 64.485 62.300 0.035 0.000 1.066 86 V CB -0.759 31.099 31.823 0.057 0.000 0.667 86 V HN 0.521 nan 8.190 nan 0.000 0.461 87 E N -0.152 120.061 120.200 0.021 0.000 2.338 87 E HA -0.130 4.220 4.350 0.001 0.000 0.197 87 E C 1.311 177.913 176.600 0.004 0.000 1.007 87 E CA 1.192 57.600 56.400 0.014 0.000 0.849 87 E CB -0.274 29.434 29.700 0.014 0.000 0.774 87 E HN 0.603 nan 8.360 nan 0.000 0.506 88 D N -0.025 120.375 120.400 -0.000 0.000 2.369 88 D HA 0.074 4.714 4.640 0.001 0.000 0.211 88 D C -0.195 176.093 176.300 -0.020 0.000 1.077 88 D CA -0.000 53.993 54.000 -0.011 0.000 0.842 88 D CB 0.267 41.062 40.800 -0.009 0.000 0.947 88 D HN 0.018 nan 8.370 nan 0.000 0.509 89 R N 1.972 122.466 120.500 -0.009 0.000 2.234 89 R HA 0.314 4.655 4.340 0.001 0.000 0.324 89 R C -2.207 174.088 176.300 -0.008 0.000 1.054 89 R CA -1.274 54.822 56.100 -0.006 0.000 0.912 89 R CB 0.803 31.118 30.300 0.025 0.000 1.030 89 R HN 0.026 nan 8.270 nan 0.000 0.455 90 P HA 0.187 nan 4.420 nan 0.000 0.281 90 P C -0.827 176.461 177.300 -0.020 0.000 1.249 90 P CA -0.615 62.463 63.100 -0.037 0.000 0.810 90 P CB 0.925 32.584 31.700 -0.069 0.000 1.008 91 R N 1.698 122.178 120.500 -0.033 0.000 2.390 91 R HA 0.385 4.725 4.340 0.001 0.000 0.291 91 R C 0.465 176.738 176.300 -0.046 0.000 1.070 91 R CA -0.288 55.794 56.100 -0.030 0.000 1.014 91 R CB 0.507 30.775 30.300 -0.053 0.000 1.007 91 R HN 0.367 nan 8.270 nan 0.000 0.466 92 R N 2.311 122.807 120.500 -0.007 0.000 2.803 92 R HA 0.383 4.723 4.340 0.001 0.000 0.276 92 R C -0.577 175.715 176.300 -0.012 0.000 0.978 92 R CA -1.059 55.030 56.100 -0.019 0.000 0.939 92 R CB 1.133 31.453 30.300 0.034 0.000 1.179 92 R HN 0.485 nan 8.270 nan 0.000 0.472 93 L N 1.907 123.088 121.223 -0.070 0.000 2.369 93 L HA 0.123 4.463 4.340 0.001 0.000 0.279 93 L C 0.243 177.210 176.870 0.162 0.000 1.108 93 L CA -0.317 54.479 54.840 -0.074 0.000 0.852 93 L CB 0.314 42.240 42.059 -0.222 0.000 1.169 93 L HN 0.470 nan 8.230 nan 0.000 0.452 94 D N 3.796 124.389 120.400 0.322 0.000 2.380 94 D HA 0.193 4.833 4.640 0.001 0.000 0.230 94 D C 0.976 177.513 176.300 0.395 0.000 1.154 94 D CA -0.311 53.912 54.000 0.372 0.000 0.859 94 D CB 0.931 42.045 40.800 0.524 0.000 1.045 94 D HN 0.372 nan 8.370 nan 0.000 0.495 95 L N 3.164 124.547 121.223 0.266 0.000 2.156 95 L HA -0.005 4.336 4.340 0.001 0.000 0.208 95 L C 2.362 179.249 176.870 0.029 0.000 1.095 95 L CA 0.757 55.715 54.840 0.196 0.000 0.770 95 L CB -0.596 41.545 42.059 0.136 0.000 0.914 95 L HN 0.469 nan 8.230 nan 0.000 0.439 96 A N 0.083 122.883 122.820 -0.034 0.000 1.917 96 A HA -0.210 4.110 4.320 0.001 0.000 0.219 96 A C 1.309 178.437 177.584 -0.759 0.000 1.182 96 A CA 1.774 53.579 52.037 -0.387 0.000 0.633 96 A CB -0.626 18.187 19.000 -0.311 0.000 0.819 96 A HN 0.656 nan 8.150 nan 0.000 0.448 97 W N -2.200 119.197 121.300 0.161 0.000 2.075 97 W HA 0.507 5.168 4.660 0.001 0.000 0.332 97 W C 0.208 176.762 176.519 0.058 0.000 0.905 97 W CA -0.799 56.602 57.345 0.094 0.000 2.126 97 W CB 0.491 30.006 29.460 0.091 0.000 1.143 97 W HN -0.011 nan 8.180 nan 0.000 0.542 98 K N 1.166 121.643 120.400 0.129 0.000 3.490 98 K HA -0.203 4.117 4.320 0.001 0.000 0.273 98 K C -0.689 176.044 176.600 0.222 0.000 0.916 98 K CA 0.740 56.945 56.287 -0.135 0.000 0.718 98 K CB -1.745 30.462 32.500 -0.487 0.000 1.477 98 K HN 0.115 nan 8.250 nan 0.000 0.452 99 S N 0.072 116.134 115.700 0.604 0.000 2.569 99 S HA 0.581 5.052 4.470 0.001 0.000 0.280 99 S C -0.312 174.571 174.600 0.470 0.000 1.111 99 S CA -1.072 57.441 58.200 0.520 0.000 0.887 99 S CB 1.801 65.208 63.200 0.346 0.000 1.095 99 S HN 0.165 nan 8.310 nan 0.000 0.476 100 I N 2.619 123.355 120.570 0.277 0.000 2.337 100 I HA 0.258 4.428 4.170 0.001 0.000 0.291 100 I C 0.349 176.524 176.117 0.096 0.000 1.046 100 I CA -0.148 61.211 61.300 0.098 0.000 1.324 100 I CB 0.642 38.639 38.000 -0.005 0.000 1.409 100 I HN 0.691 nan 8.210 nan 0.000 0.494 101 E N 10.644 130.928 120.200 0.140 0.000 2.089 101 E HA 0.301 4.651 4.350 0.001 0.000 0.284 101 E C -1.952 174.690 176.600 0.069 0.000 1.023 101 E CA -1.838 54.667 56.400 0.176 0.000 0.819 101 E CB 1.232 31.173 29.700 0.401 0.000 1.076 101 E HN 0.259 nan 8.360 nan 0.000 0.396 102 P HA 0.003 nan 4.420 nan 0.000 0.236 102 P C -0.552 176.772 177.300 0.039 0.000 1.177 102 P CA 0.224 63.268 63.100 -0.094 0.000 0.773 102 P CB 0.186 31.718 31.700 -0.279 0.000 0.878 103 N N -0.288 118.524 118.700 0.187 0.000 2.713 103 N HA -0.196 4.544 4.740 0.001 0.000 0.251 103 N C 0.948 176.606 175.510 0.247 0.000 1.117 103 N CA 0.906 54.128 53.050 0.287 0.000 0.770 103 N CB -1.668 36.947 38.487 0.214 0.000 1.137 103 N HN 0.439 nan 8.380 nan 0.000 0.566 104 Q N -0.347 119.600 119.800 0.244 0.000 2.167 104 Q HA 0.029 4.370 4.340 0.001 0.000 0.202 104 Q C 0.456 176.480 176.000 0.040 0.000 0.970 104 Q CA 0.919 56.816 55.803 0.156 0.000 0.855 104 Q CB 0.389 29.243 28.738 0.193 0.000 0.911 104 Q HN 0.168 nan 8.270 nan 0.000 0.438 105 V N 0.590 120.559 119.914 0.092 0.000 2.350 105 V HA 0.606 4.726 4.120 0.001 0.000 0.276 105 V C 0.044 176.307 176.094 0.281 0.000 1.028 105 V CA -0.478 61.805 62.300 -0.028 0.000 0.860 105 V CB 1.240 32.846 31.823 -0.361 0.000 0.990 105 V HN 0.198 nan 8.190 nan 0.000 0.453 106 G N 3.444 112.414 108.800 0.284 0.000 2.711 106 G HA2 0.518 4.478 3.960 0.001 0.000 0.288 106 G HA3 0.518 4.478 3.960 0.001 0.000 0.288 106 G C 0.193 175.327 174.900 0.390 0.000 1.451 106 G CA 0.126 45.464 45.100 0.396 0.000 1.186 106 G HN 1.014 nan 8.290 nan 0.000 0.560 107 I N 1.103 121.958 120.570 0.474 0.000 4.654 107 I HA -0.503 3.668 4.170 0.001 0.000 0.060 107 I C 1.599 177.894 176.117 0.297 0.000 0.626 107 I CA 2.919 64.461 61.300 0.403 0.000 0.682 107 I CB -0.670 37.578 38.000 0.415 0.000 0.635 107 I HN 0.490 nan 8.210 nan 0.000 0.168 108 N N 0.963 119.900 118.700 0.396 0.000 2.094 108 N HA -0.219 4.521 4.740 0.001 0.000 0.191 108 N C 1.586 177.272 175.510 0.295 0.000 1.023 108 N CA 2.448 55.741 53.050 0.405 0.000 0.857 108 N CB -0.515 38.236 38.487 0.441 0.000 1.013 108 N HN 0.676 nan 8.380 nan 0.000 0.426 109 E N -0.010 120.358 120.200 0.280 0.000 2.047 109 E HA -0.044 4.306 4.350 0.001 0.000 0.191 109 E C 1.654 178.438 176.600 0.308 0.000 0.987 109 E CA 0.478 57.065 56.400 0.311 0.000 0.799 109 E CB -0.388 29.449 29.700 0.228 0.000 0.752 109 E HN 0.290 nan 8.360 nan 0.000 0.449 110 F N 0.873 120.815 119.950 -0.014 0.000 2.216 110 F HA -0.118 4.410 4.527 0.001 0.000 0.300 110 F C 2.040 177.748 175.800 -0.153 0.000 1.085 110 F CA 1.199 59.052 58.000 -0.244 0.000 1.326 110 F CB -0.329 38.222 39.000 -0.749 0.000 1.027 110 F HN 0.024 nan 8.300 nan 0.000 0.497 111 A N 0.061 122.826 122.820 -0.092 0.000 1.902 111 A HA -0.202 4.119 4.320 0.001 0.000 0.217 111 A C 2.302 179.829 177.584 -0.095 0.000 1.181 111 A CA 1.689 53.613 52.037 -0.189 0.000 0.623 111 A CB -0.638 18.122 19.000 -0.401 0.000 0.818 111 A HN 0.383 nan 8.150 nan 0.000 0.443 112 K N -1.973 118.461 120.400 0.057 0.000 2.097 112 K HA -0.215 4.106 4.320 0.001 0.000 0.206 112 K C 1.796 178.398 176.600 0.003 0.000 1.049 112 K CA 1.585 57.950 56.287 0.130 0.000 0.933 112 K CB -0.254 32.441 32.500 0.325 0.000 0.717 112 K HN 0.732 nan 8.250 nan 0.000 0.442 113 W N 0.980 122.015 121.300 -0.441 0.000 2.381 113 W HA -0.213 4.447 4.660 0.001 0.000 0.301 113 W C 1.960 178.090 176.519 -0.648 0.000 1.205 113 W CA 0.946 57.770 57.345 -0.868 0.000 1.285 113 W CB -0.377 28.256 29.460 -1.379 0.000 1.133 113 W HN 0.017 nan 8.180 nan 0.000 0.521 114 C N 0.893 119.841 119.300 -0.587 0.000 2.435 114 C HA -0.126 4.334 4.460 0.001 0.000 0.279 114 C C 2.683 177.423 174.990 -0.417 0.000 1.321 114 C CA 0.815 59.485 59.018 -0.580 0.000 1.752 114 C CB -1.045 26.434 27.740 -0.435 0.000 1.959 114 C HN 0.224 nan 8.230 nan 0.000 0.500 115 K N 1.428 121.657 120.400 -0.284 0.000 2.044 115 K HA -0.160 4.161 4.320 0.001 0.000 0.210 115 K C 1.854 178.311 176.600 -0.239 0.000 1.049 115 K CA 1.446 57.622 56.287 -0.186 0.000 0.927 115 K CB -0.364 32.085 32.500 -0.085 0.000 0.713 115 K HN 0.574 nan 8.250 nan 0.000 0.443 116 K N 0.865 121.070 120.400 -0.325 0.000 2.365 116 K HA -0.049 4.272 4.320 0.001 0.000 0.199 116 K C 1.626 177.962 176.600 -0.440 0.000 1.045 116 K CA 0.896 56.985 56.287 -0.331 0.000 0.962 116 K CB 0.167 32.486 32.500 -0.302 0.000 0.759 116 K HN 0.087 nan 8.250 nan 0.000 0.469 117 V N -2.177 117.376 119.914 -0.602 0.000 3.319 117 V HA 0.189 4.309 4.120 0.001 0.000 0.317 117 V C -0.557 175.323 176.094 -0.357 0.000 1.411 117 V CA -0.701 61.263 62.300 -0.561 0.000 1.112 117 V CB -0.604 30.686 31.823 -0.889 0.000 1.031 117 V HN 0.220 nan 8.190 nan 0.000 0.448 118 N N 1.150 119.682 118.700 -0.279 0.000 2.727 118 N HA -0.150 4.590 4.740 0.001 0.000 0.251 118 N C -0.048 175.362 175.510 -0.167 0.000 1.040 118 N CA 1.306 54.246 53.050 -0.182 0.000 0.712 118 N CB -1.375 37.032 38.487 -0.134 0.000 0.912 118 N HN 1.174 nan 8.380 nan 0.000 0.545 119 A N -0.270 122.428 122.820 -0.202 0.000 2.527 119 A HA 0.778 5.098 4.320 0.001 0.000 0.293 119 A C -0.560 176.947 177.584 -0.128 0.000 1.117 119 A CA -0.701 51.242 52.037 -0.157 0.000 0.723 119 A CB 1.967 20.849 19.000 -0.197 0.000 1.313 119 A HN 0.130 nan 8.150 nan 0.000 0.411 120 E N 0.524 120.681 120.200 -0.072 0.000 2.238 120 E HA 0.451 4.802 4.350 0.001 0.000 0.267 120 E C -1.131 175.455 176.600 -0.024 0.000 0.887 120 E CA -0.589 55.782 56.400 -0.049 0.000 0.769 120 E CB 2.184 31.870 29.700 -0.023 0.000 1.187 120 E HN 0.558 nan 8.360 nan 0.000 0.416 121 I N 2.767 123.322 120.570 -0.026 0.000 2.471 121 I HA 0.109 4.279 4.170 0.001 0.000 0.286 121 I C 0.373 176.456 176.117 -0.057 0.000 1.079 121 I CA 0.081 61.396 61.300 0.025 0.000 1.398 121 I CB 0.409 38.426 38.000 0.029 0.000 1.403 121 I HN 0.397 nan 8.210 nan 0.000 0.530 122 M N 7.941 127.534 119.600 -0.011 0.000 2.077 122 M HA 0.341 4.821 4.480 0.001 0.000 0.348 122 M C -0.645 175.595 176.300 -0.100 0.000 1.252 122 M CA -0.508 54.740 55.300 -0.085 0.000 1.096 122 M CB 0.757 33.340 32.600 -0.029 0.000 1.568 122 M HN 0.562 nan 8.290 nan 0.000 0.456 123 M N 5.486 124.887 119.600 -0.332 0.000 2.238 123 M HA 0.627 5.108 4.480 0.001 0.000 0.350 123 M C -1.067 175.190 176.300 -0.071 0.000 1.138 123 M CA -0.025 55.090 55.300 -0.309 0.000 1.040 123 M CB 1.345 33.440 32.600 -0.841 0.000 1.639 123 M HN 0.698 nan 8.290 nan 0.000 0.451 124 A N 4.720 127.564 122.820 0.040 0.000 2.312 124 A HA 0.740 5.060 4.320 0.001 0.000 0.326 124 A C -0.849 176.841 177.584 0.175 0.000 1.172 124 A CA -0.715 51.399 52.037 0.127 0.000 0.821 124 A CB 0.640 19.689 19.000 0.083 0.000 1.166 124 A HN 1.017 nan 8.150 nan 0.000 0.493 125 V N 0.841 120.882 119.914 0.212 0.000 2.547 125 V HA 0.482 4.602 4.120 0.001 0.000 0.299 125 V C 0.230 176.391 176.094 0.110 0.000 1.040 125 V CA -1.226 61.179 62.300 0.176 0.000 0.913 125 V CB 1.487 33.410 31.823 0.166 0.000 0.992 125 V HN 0.839 nan 8.190 nan 0.000 0.449 126 N N 3.183 121.922 118.700 0.066 0.000 2.427 126 N HA 0.175 4.915 4.740 0.001 0.000 0.269 126 N C -0.102 175.399 175.510 -0.014 0.000 1.235 126 N CA 0.200 53.242 53.050 -0.013 0.000 0.934 126 N CB 0.424 38.824 38.487 -0.146 0.000 1.121 126 N HN 0.865 nan 8.380 nan 0.000 0.480 127 L N 2.642 123.878 121.223 0.021 0.000 3.122 127 L HA 0.326 4.666 4.340 0.001 0.000 0.274 127 L C 1.730 178.617 176.870 0.029 0.000 1.222 127 L CA -0.276 54.590 54.840 0.043 0.000 1.028 127 L CB 0.587 42.726 42.059 0.133 0.000 1.386 127 L HN 0.608 nan 8.230 nan 0.000 0.578 128 G N 0.411 109.204 108.800 -0.012 0.000 2.473 128 G HA2 -0.153 3.807 3.960 0.001 0.000 0.212 128 G HA3 -0.153 3.807 3.960 0.001 0.000 0.212 128 G C 1.394 176.279 174.900 -0.025 0.000 1.211 128 G CA 1.377 46.466 45.100 -0.019 0.000 0.813 128 G HN 0.333 nan 8.290 nan 0.000 0.541 129 T N -2.032 112.484 114.554 -0.062 0.000 3.023 129 T HA 0.440 4.790 4.350 0.001 0.000 0.253 129 T C 0.953 175.606 174.700 -0.077 0.000 1.038 129 T CA -0.348 61.726 62.100 -0.043 0.000 0.962 129 T CB 0.466 69.341 68.868 0.012 0.000 1.018 129 T HN 0.151 nan 8.240 nan 0.000 0.521 130 R N -0.344 120.076 120.500 -0.133 0.000 2.919 130 R HA 0.755 5.095 4.340 0.001 0.000 0.260 130 R C 0.186 176.452 176.300 -0.057 0.000 1.067 130 R CA -0.902 55.129 56.100 -0.115 0.000 1.003 130 R CB 1.872 32.041 30.300 -0.218 0.000 1.192 130 R HN 0.235 nan 8.270 nan 0.000 0.488 131 G N -0.075 108.702 108.800 -0.038 0.000 3.264 131 G HA2 0.296 4.256 3.960 0.001 0.000 0.168 131 G HA3 0.296 4.256 3.960 0.001 0.000 0.168 131 G C 0.776 175.652 174.900 -0.040 0.000 1.145 131 G CA -0.622 44.458 45.100 -0.034 0.000 0.855 131 G HN 0.444 nan 8.290 nan 0.000 0.629 132 I N 1.123 121.661 120.570 -0.052 0.000 2.099 132 I HA -0.225 3.945 4.170 0.001 0.000 0.239 132 I C 3.166 179.243 176.117 -0.067 0.000 1.066 132 I CA 2.324 63.582 61.300 -0.069 0.000 1.324 132 I CB -0.257 37.696 38.000 -0.080 0.000 1.037 132 I HN 0.468 nan 8.210 nan 0.000 0.401 133 S N -0.038 115.634 115.700 -0.047 0.000 2.419 133 S HA -0.179 4.292 4.470 0.001 0.000 0.233 133 S C 1.550 176.125 174.600 -0.041 0.000 1.016 133 S CA 1.310 59.485 58.200 -0.041 0.000 0.974 133 S CB -0.499 62.694 63.200 -0.011 0.000 0.786 133 S HN 0.410 nan 8.310 nan 0.000 0.492 134 D N 2.097 122.491 120.400 -0.009 0.000 2.183 134 D HA 0.137 4.777 4.640 0.001 0.000 0.203 134 D C 2.193 178.493 176.300 -0.001 0.000 0.969 134 D CA 1.172 55.203 54.000 0.053 0.000 0.842 134 D CB -0.379 40.464 40.800 0.071 0.000 0.957 134 D HN 0.592 nan 8.370 nan 0.000 0.484 135 A N 0.601 123.384 122.820 -0.062 0.000 1.929 135 A HA -0.121 4.199 4.320 0.001 0.000 0.216 135 A C 2.519 179.970 177.584 -0.222 0.000 1.176 135 A CA 0.778 52.742 52.037 -0.122 0.000 0.628 135 A CB -0.827 18.114 19.000 -0.097 0.000 0.816 135 A HN 0.282 nan 8.150 nan 0.000 0.444 136 C N -0.085 119.103 119.300 -0.186 0.000 2.413 136 C HA -0.130 4.330 4.460 0.001 0.000 0.277 136 C C 2.688 177.529 174.990 -0.248 0.000 1.228 136 C CA 1.255 60.150 59.018 -0.205 0.000 1.731 136 C CB -1.489 26.167 27.740 -0.141 0.000 2.042 136 C HN 0.656 nan 8.230 nan 0.000 0.468 137 N N 1.016 119.546 118.700 -0.284 0.000 2.036 137 N HA -0.146 4.595 4.740 0.001 0.000 0.195 137 N C 1.437 176.654 175.510 -0.489 0.000 1.037 137 N CA 1.244 53.971 53.050 -0.537 0.000 0.855 137 N CB -0.809 37.360 38.487 -0.530 0.000 1.033 137 N HN 0.399 nan 8.380 nan 0.000 0.423 138 L N 0.516 121.387 121.223 -0.587 0.000 2.093 138 L HA 0.006 4.347 4.340 0.001 0.000 0.208 138 L C 1.981 178.688 176.870 -0.273 0.000 1.085 138 L CA 1.107 55.423 54.840 -0.872 0.000 0.755 138 L CB -0.739 40.776 42.059 -0.906 0.000 0.904 138 L HN 0.126 nan 8.230 nan 0.000 0.435 139 L N -0.140 120.883 121.223 -0.334 0.000 2.017 139 L HA -0.202 4.138 4.340 0.001 0.000 0.208 139 L C 2.504 179.337 176.870 -0.062 0.000 1.073 139 L CA 2.195 56.807 54.840 -0.380 0.000 0.745 139 L CB -0.917 40.756 42.059 -0.644 0.000 0.894 139 L HN 0.550 nan 8.230 nan 0.000 0.432 140 E N -1.605 118.560 120.200 -0.058 0.000 2.058 140 E HA -0.339 4.012 4.350 0.001 0.000 0.194 140 E C 2.285 179.000 176.600 0.192 0.000 0.997 140 E CA 1.721 58.164 56.400 0.071 0.000 0.801 140 E CB -0.499 29.227 29.700 0.043 0.000 0.746 140 E HN 0.618 nan 8.360 nan 0.000 0.450 141 Y N 0.600 120.937 120.300 0.062 0.000 2.165 141 Y HA -0.277 4.273 4.550 0.001 0.000 0.286 141 Y C 2.244 178.231 175.900 0.145 0.000 1.155 141 Y CA 1.911 60.093 58.100 0.137 0.000 1.164 141 Y CB -0.415 38.070 38.460 0.041 0.000 0.978 141 Y HN 0.214 nan 8.280 nan 0.000 0.513 142 C N -0.113 119.431 119.300 0.407 0.000 2.492 142 C HA 0.016 4.476 4.460 0.001 0.000 0.279 142 C C 2.100 177.258 174.990 0.280 0.000 1.335 142 C CA 1.095 60.376 59.018 0.439 0.000 1.734 142 C CB -0.896 27.217 27.740 0.622 0.000 2.027 142 C HN 0.584 nan 8.230 nan 0.000 0.496 143 N N -1.518 117.335 118.700 0.255 0.000 2.397 143 N HA 0.040 4.780 4.740 0.001 0.000 0.190 143 N C 0.463 176.048 175.510 0.126 0.000 1.099 143 N CA 0.198 53.367 53.050 0.199 0.000 0.876 143 N CB -0.329 38.293 38.487 0.224 0.000 1.143 143 N HN 0.545 nan 8.380 nan 0.000 0.468 144 H N 2.873 121.972 119.070 0.048 0.000 2.767 144 H HA 0.065 4.621 4.556 0.001 0.000 0.316 144 H C -1.394 173.936 175.328 0.003 0.000 1.059 144 H CA -1.272 54.792 56.048 0.026 0.000 1.461 144 H CB 1.550 31.331 29.762 0.032 0.000 1.475 144 H HN 0.025 nan 8.280 nan 0.000 0.531 145 P HA -0.109 nan 4.420 nan 0.000 0.214 145 P C 0.479 177.735 177.300 -0.073 0.000 1.169 145 P CA 1.428 64.415 63.100 -0.188 0.000 0.908 145 P CB 0.550 32.104 31.700 -0.243 0.000 0.791 146 G N -4.676 104.125 108.800 0.002 0.000 2.322 146 G HA2 0.402 4.363 3.960 0.001 0.000 0.295 146 G HA3 0.402 4.363 3.960 0.001 0.000 0.295 146 G C -0.005 174.979 174.900 0.140 0.000 1.369 146 G CA 0.498 45.641 45.100 0.071 0.000 0.821 146 G HN 0.367 nan 8.290 nan 0.000 0.536 147 G N -1.515 107.334 108.800 0.083 0.000 2.136 147 G HA2 0.224 4.185 3.960 0.001 0.000 0.242 147 G HA3 0.224 4.185 3.960 0.001 0.000 0.242 147 G C 0.501 175.441 174.900 0.066 0.000 0.989 147 G CA 1.391 46.533 45.100 0.070 0.000 0.682 147 G HN 2.381 nan 8.290 nan 0.000 0.522 148 S N -1.789 113.951 115.700 0.065 0.000 2.627 148 S HA 0.728 5.198 4.470 0.001 0.000 0.283 148 S C 0.943 175.552 174.600 0.016 0.000 1.127 148 S CA 0.274 58.486 58.200 0.020 0.000 0.863 148 S CB 2.124 65.293 63.200 -0.051 0.000 1.121 148 S HN 0.436 nan 8.310 nan 0.000 0.479 149 K N 0.116 120.509 120.400 -0.011 0.000 2.052 149 K HA -0.232 4.088 4.320 0.001 0.000 0.215 149 K C 1.099 177.602 176.600 -0.162 0.000 1.053 149 K CA 2.347 58.556 56.287 -0.130 0.000 0.934 149 K CB -0.484 31.881 32.500 -0.225 0.000 0.717 149 K HN 0.760 nan 8.250 nan 0.000 0.450 150 Y N 0.144 120.508 120.300 0.108 0.000 2.503 150 Y HA -0.006 4.544 4.550 0.001 0.000 0.278 150 Y C 2.660 178.610 175.900 0.085 0.000 1.111 150 Y CA 0.755 58.981 58.100 0.211 0.000 1.270 150 Y CB 0.202 38.853 38.460 0.318 0.000 1.063 150 Y HN 0.270 nan 8.280 nan 0.000 0.548 151 S N -0.334 115.462 115.700 0.160 0.000 2.355 151 S HA -0.178 4.292 4.470 0.001 0.000 0.222 151 S C 1.548 176.111 174.600 -0.062 0.000 1.031 151 S CA 1.497 59.724 58.200 0.046 0.000 0.993 151 S CB -0.517 62.785 63.200 0.170 0.000 0.859 151 S HN 0.286 nan 8.310 nan 0.000 0.453 152 D N 1.169 121.550 120.400 -0.031 0.000 2.182 152 D HA -0.048 4.593 4.640 0.001 0.000 0.201 152 D C 1.799 178.016 176.300 -0.138 0.000 0.986 152 D CA 0.998 54.956 54.000 -0.069 0.000 0.847 152 D CB -0.365 40.408 40.800 -0.044 0.000 0.942 152 D HN 0.435 nan 8.370 nan 0.000 0.467 153 M N 0.005 119.513 119.600 -0.153 0.000 2.117 153 M HA -0.153 4.327 4.480 0.001 0.000 0.262 153 M C 2.226 178.193 176.300 -0.556 0.000 1.065 153 M CA 1.265 56.402 55.300 -0.271 0.000 1.114 153 M CB 0.184 32.791 32.600 0.012 0.000 1.361 153 M HN -0.153 nan 8.290 nan 0.000 0.408 154 R N 0.525 120.693 120.500 -0.553 0.000 2.073 154 R HA -0.148 4.192 4.340 0.001 0.000 0.234 154 R C 1.952 178.115 176.300 -0.230 0.000 1.134 154 R CA 1.881 57.621 56.100 -0.600 0.000 0.952 154 R CB -0.520 29.203 30.300 -0.961 0.000 0.850 154 R HN 0.422 nan 8.270 nan 0.000 0.433 155 I N 1.284 121.735 120.570 -0.198 0.000 2.151 155 I HA -0.355 3.815 4.170 0.001 0.000 0.243 155 I C 2.704 178.795 176.117 -0.043 0.000 1.080 155 I CA 1.708 62.952 61.300 -0.093 0.000 1.339 155 I CB -0.404 37.552 38.000 -0.074 0.000 1.039 155 I HN 0.271 nan 8.210 nan 0.000 0.409 156 K N 0.721 121.073 120.400 -0.080 0.000 2.103 156 K HA -0.215 4.105 4.320 0.001 0.000 0.207 156 K C 1.672 178.344 176.600 0.120 0.000 1.048 156 K CA 1.682 57.960 56.287 -0.014 0.000 0.930 156 K CB -0.264 32.196 32.500 -0.067 0.000 0.716 156 K HN 0.529 nan 8.250 nan 0.000 0.444 157 H N -1.459 117.673 119.070 0.103 0.000 2.556 157 H HA 0.072 4.628 4.556 0.001 0.000 0.273 157 H C 0.874 176.280 175.328 0.130 0.000 1.030 157 H CA -0.041 56.099 56.048 0.152 0.000 1.156 157 H CB 0.343 30.267 29.762 0.269 0.000 1.326 157 H HN 0.613 nan 8.280 nan 0.000 0.609 158 G N 0.551 109.461 108.800 0.182 0.000 2.175 158 G HA2 -0.270 3.690 3.960 0.001 0.000 0.244 158 G HA3 -0.270 3.690 3.960 0.001 0.000 0.244 158 G C 0.040 175.003 174.900 0.105 0.000 0.982 158 G CA 0.140 45.318 45.100 0.131 0.000 0.641 158 G HN 0.222 nan 8.290 nan 0.000 0.527 159 V N 2.043 122.008 119.914 0.086 0.000 2.293 159 V HA 0.423 4.543 4.120 0.001 0.000 0.275 159 V C 1.337 177.402 176.094 -0.047 0.000 1.021 159 V CA -0.203 62.114 62.300 0.028 0.000 0.815 159 V CB 1.387 33.225 31.823 0.025 0.000 1.025 159 V HN 0.218 nan 8.190 nan 0.000 0.448 160 K N 2.043 122.427 120.400 -0.027 0.000 2.076 160 K HA 0.062 4.382 4.320 0.001 0.000 0.204 160 K C 0.709 177.273 176.600 -0.060 0.000 1.051 160 K CA 0.806 57.070 56.287 -0.039 0.000 0.949 160 K CB 0.461 32.953 32.500 -0.013 0.000 0.726 160 K HN 0.544 nan 8.250 nan 0.000 0.443 161 E N 2.339 122.505 120.200 -0.055 0.000 2.289 161 E HA 0.177 4.528 4.350 0.001 0.000 0.278 161 E C -2.295 174.233 176.600 -0.121 0.000 1.032 161 E CA -2.420 53.945 56.400 -0.059 0.000 0.854 161 E CB 1.055 30.742 29.700 -0.021 0.000 1.046 161 E HN 0.209 nan 8.360 nan 0.000 0.409 162 P HA 0.057 nan 4.420 nan 0.000 0.271 162 P C 0.490 177.758 177.300 -0.052 0.000 1.218 162 P CA -0.112 62.917 63.100 -0.118 0.000 0.780 162 P CB 0.706 32.386 31.700 -0.033 0.000 0.901 163 H N 0.762 119.893 119.070 0.102 0.000 2.521 163 H HA -0.039 4.517 4.556 0.001 0.000 0.286 163 H C 0.322 175.708 175.328 0.096 0.000 1.034 163 H CA 0.576 56.685 56.048 0.102 0.000 1.278 163 H CB -0.518 29.323 29.762 0.131 0.000 1.386 163 H HN 0.480 nan 8.280 nan 0.000 0.567 164 N N 0.698 119.529 118.700 0.219 0.000 2.686 164 N HA -0.198 4.542 4.740 0.001 0.000 0.261 164 N C -0.547 175.083 175.510 0.200 0.000 1.001 164 N CA 0.425 53.590 53.050 0.192 0.000 0.764 164 N CB -1.586 36.974 38.487 0.122 0.000 0.898 164 N HN 0.376 nan 8.380 nan 0.000 0.544 165 I N 0.974 121.695 120.570 0.252 0.000 2.517 165 I HA -0.073 4.098 4.170 0.001 0.000 0.285 165 I C 1.683 177.965 176.117 0.275 0.000 1.106 165 I CA 0.273 61.641 61.300 0.113 0.000 1.402 165 I CB 0.638 38.504 38.000 -0.224 0.000 1.399 165 I HN 0.094 nan 8.210 nan 0.000 0.535 166 K N 4.262 124.753 120.400 0.153 0.000 2.166 166 K HA 0.147 4.467 4.320 0.001 0.000 0.201 166 K C -0.071 176.700 176.600 0.286 0.000 1.052 166 K CA 0.722 57.140 56.287 0.218 0.000 0.969 166 K CB 0.327 32.907 32.500 0.133 0.000 0.761 166 K HN 0.372 nan 8.250 nan 0.000 0.459 167 V N 0.966 120.970 119.914 0.150 0.000 2.555 167 V HA 0.318 4.438 4.120 0.001 0.000 0.302 167 V C -1.392 174.750 176.094 0.080 0.000 1.038 167 V CA -0.878 61.538 62.300 0.194 0.000 0.887 167 V CB 1.181 33.044 31.823 0.066 0.000 0.991 167 V HN 0.159 nan 8.190 nan 0.000 0.434 168 W N 2.157 123.516 121.300 0.098 0.000 2.915 168 W HA 0.631 5.291 4.660 0.001 0.000 0.337 168 W C -0.626 175.950 176.519 0.095 0.000 1.102 168 W CA -0.585 56.814 57.345 0.089 0.000 1.224 168 W CB 1.669 31.175 29.460 0.077 0.000 1.416 168 W HN 0.450 nan 8.180 nan 0.000 0.503 169 C N 3.300 122.766 119.300 0.277 0.000 2.307 169 C HA 0.404 4.864 4.460 0.001 0.000 0.340 169 C C 0.790 175.926 174.990 0.243 0.000 1.275 169 C CA -0.735 58.413 59.018 0.216 0.000 1.811 169 C CB -0.513 27.303 27.740 0.126 0.000 2.372 169 C HN 0.483 nan 8.230 nan 0.000 0.531 170 L N 4.933 126.308 121.223 0.254 0.000 2.376 170 L HA 0.366 4.707 4.340 0.001 0.000 0.250 170 L C 1.233 178.282 176.870 0.299 0.000 1.335 170 L CA 0.681 55.679 54.840 0.263 0.000 1.214 170 L CB -1.338 40.873 42.059 0.254 0.000 1.395 170 L HN 1.152 nan 8.230 nan 0.000 0.424 171 G N 1.718 110.640 108.800 0.204 0.000 2.782 171 G HA2 -0.298 3.663 3.960 0.001 0.000 0.228 171 G HA3 -0.298 3.663 3.960 0.001 0.000 0.228 171 G C -0.737 174.222 174.900 0.098 0.000 1.372 171 G CA -0.453 44.732 45.100 0.141 0.000 0.862 171 G HN 0.593 nan 8.290 nan 0.000 0.547 172 N N -0.423 118.306 118.700 0.048 0.000 2.404 172 N HA 0.695 5.436 4.740 0.001 0.000 0.297 172 N C 0.532 176.006 175.510 -0.061 0.000 1.163 172 N CA 0.533 53.613 53.050 0.050 0.000 0.864 172 N CB 1.472 40.028 38.487 0.115 0.000 1.247 172 N HN 1.709 nan 8.380 nan 0.000 0.510 173 A N 2.307 125.073 122.820 -0.091 0.000 2.581 173 A HA -0.043 4.277 4.320 0.001 0.000 0.257 173 A C 0.523 177.922 177.584 -0.310 0.000 1.022 173 A CA 0.867 52.734 52.037 -0.283 0.000 0.812 173 A CB -0.552 18.225 19.000 -0.371 0.000 0.918 173 A HN 0.850 nan 8.150 nan 0.000 0.516 174 M N 1.944 121.302 119.600 -0.403 0.000 2.589 174 M HA 0.072 4.552 4.480 0.001 0.000 0.344 174 M C 0.449 176.562 176.300 -0.312 0.000 1.168 174 M CA 0.044 55.166 55.300 -0.297 0.000 0.956 174 M CB 0.436 32.933 32.600 -0.171 0.000 1.370 174 M HN 0.875 nan 8.290 nan 0.000 0.518 175 D N -0.929 119.078 120.400 -0.654 0.000 2.339 175 D HA 0.079 4.719 4.640 0.001 0.000 0.217 175 D C 0.683 176.765 176.300 -0.364 0.000 1.050 175 D CA 0.101 53.771 54.000 -0.549 0.000 0.856 175 D CB -0.020 40.116 40.800 -1.106 0.000 0.922 175 D HN 0.196 nan 8.370 nan 0.000 0.518 176 G N 1.284 109.675 108.800 -0.682 0.000 2.367 176 G HA2 0.418 4.378 3.960 0.001 0.000 0.314 176 G HA3 0.418 4.378 3.960 0.001 0.000 0.314 176 G C -1.733 172.556 174.900 -1.019 0.000 1.130 176 G CA -1.402 42.919 45.100 -1.299 0.000 0.864 176 G HN -0.147 nan 8.290 nan 0.000 0.486 177 P HA -0.026 nan 4.420 nan 0.000 0.237 177 P C 0.913 178.081 177.300 -0.220 0.000 1.178 177 P CA 0.482 63.312 63.100 -0.450 0.000 0.766 177 P CB 0.061 31.625 31.700 -0.227 0.000 0.876 178 W N -0.965 120.256 121.300 -0.131 0.000 3.139 178 W HA 0.293 4.953 4.660 0.000 0.000 0.260 178 W C 0.550 176.997 176.519 -0.121 0.000 1.312 178 W CA -0.342 56.930 57.345 -0.122 0.000 1.606 178 W CB -0.944 28.444 29.460 -0.119 0.000 1.118 178 W HN -0.229 nan 8.180 nan 0.000 0.675 179 Q N 1.649 121.162 119.800 -0.478 0.000 2.299 179 Q HA 0.219 4.559 4.340 0.001 0.000 0.246 179 Q C -0.136 175.792 176.000 -0.120 0.000 0.935 179 Q CA -0.399 55.236 55.803 -0.280 0.000 0.887 179 Q CB 2.603 31.116 28.738 -0.374 0.000 1.223 179 Q HN 0.060 nan 8.270 nan 0.000 0.439 180 V N 1.341 121.219 119.914 -0.059 0.000 2.546 180 V HA 0.511 4.632 4.120 0.001 0.000 0.284 180 V C 0.654 176.740 176.094 -0.013 0.000 1.050 180 V CA 1.055 63.343 62.300 -0.019 0.000 0.981 180 V CB 0.698 32.523 31.823 0.003 0.000 0.990 180 V HN 1.015 nan 8.190 nan 0.000 0.474 181 G N 4.324 113.129 108.800 0.009 0.000 2.225 181 G HA2 -0.248 3.712 3.960 0.001 0.000 0.264 181 G HA3 -0.248 3.712 3.960 0.001 0.000 0.264 181 G C 0.275 175.179 174.900 0.006 0.000 1.060 181 G CA 0.539 45.643 45.100 0.008 0.000 0.833 181 G HN 1.618 nan 8.290 nan 0.000 0.498 182 H N 0.845 119.867 119.070 -0.079 0.000 3.034 182 H HA 0.308 4.865 4.556 0.001 0.000 0.324 182 H C -0.046 175.276 175.328 -0.010 0.000 1.015 182 H CA 0.593 56.583 56.048 -0.098 0.000 1.429 182 H CB 0.515 30.194 29.762 -0.139 0.000 1.429 182 H HN 0.225 nan 8.280 nan 0.000 0.585 183 K N 3.723 123.809 120.400 -0.523 0.000 2.328 183 K HA 0.193 4.514 4.320 0.001 0.000 0.246 183 K C 0.240 176.645 176.600 -0.326 0.000 0.955 183 K CA -0.816 55.283 56.287 -0.314 0.000 0.817 183 K CB 1.994 34.502 32.500 0.014 0.000 1.208 183 K HN 0.769 nan 8.250 nan 0.000 0.432 184 T N -1.986 112.478 114.554 -0.150 0.000 2.754 184 T HA 0.136 4.486 4.350 0.001 0.000 0.286 184 T C 1.782 176.458 174.700 -0.040 0.000 0.997 184 T CA -0.547 61.562 62.100 0.015 0.000 0.982 184 T CB 0.372 69.243 68.868 0.004 0.000 1.027 184 T HN 0.700 nan 8.240 nan 0.000 0.529 185 M N -0.178 119.364 119.600 -0.097 0.000 2.117 185 M HA -0.013 4.467 4.480 0.001 0.000 0.262 185 M C 1.232 177.307 176.300 -0.375 0.000 1.065 185 M CA 1.970 56.915 55.300 -0.591 0.000 1.114 185 M CB -1.128 31.278 32.600 -0.324 0.000 1.361 185 M HN 0.588 nan 8.290 nan 0.000 0.408 186 D N 0.990 121.304 120.400 -0.143 0.000 2.117 186 D HA -0.123 4.517 4.640 0.001 0.000 0.198 186 D C 1.949 178.075 176.300 -0.289 0.000 0.982 186 D CA 1.621 55.561 54.000 -0.100 0.000 0.828 186 D CB -0.083 40.728 40.800 0.018 0.000 0.967 186 D HN 0.556 nan 8.370 nan 0.000 0.464 187 E N -0.482 119.603 120.200 -0.193 0.000 2.058 187 E HA -0.227 4.123 4.350 0.001 0.000 0.194 187 E C 1.783 178.269 176.600 -0.190 0.000 0.997 187 E CA 0.816 57.111 56.400 -0.175 0.000 0.801 187 E CB -0.151 29.491 29.700 -0.097 0.000 0.746 187 E HN 0.376 nan 8.360 nan 0.000 0.450 188 Y N 1.090 121.216 120.300 -0.291 0.000 2.163 188 Y HA -0.093 4.457 4.550 0.001 0.000 0.288 188 Y C 2.276 177.989 175.900 -0.311 0.000 1.136 188 Y CA 1.601 59.549 58.100 -0.252 0.000 1.147 188 Y CB -0.788 37.553 38.460 -0.198 0.000 0.987 188 Y HN -0.003 nan 8.280 nan 0.000 0.509 189 G N 0.939 109.412 108.800 -0.544 0.000 2.574 189 G HA2 -0.321 3.639 3.960 0.001 0.000 0.220 189 G HA3 -0.321 3.639 3.960 0.001 0.000 0.220 189 G C 1.867 176.311 174.900 -0.759 0.000 1.173 189 G CA 1.185 45.956 45.100 -0.548 0.000 0.772 189 G HN 0.257 nan 8.290 nan 0.000 0.585 190 R N -0.292 119.655 120.500 -0.922 0.000 2.066 190 R HA 0.052 4.392 4.340 0.001 0.000 0.232 190 R C 2.557 178.596 176.300 -0.435 0.000 1.131 190 R CA 0.959 56.628 56.100 -0.719 0.000 0.955 190 R CB -0.979 28.967 30.300 -0.591 0.000 0.851 190 R HN 0.472 nan 8.270 nan 0.000 0.432 191 I N 1.023 121.358 120.570 -0.390 0.000 2.315 191 I HA -0.158 4.013 4.170 0.001 0.000 0.248 191 I C 2.130 178.060 176.117 -0.312 0.000 1.117 191 I CA 1.157 62.292 61.300 -0.276 0.000 1.404 191 I CB -0.247 37.656 38.000 -0.161 0.000 1.071 191 I HN 0.110 nan 8.210 nan 0.000 0.419 192 A N -0.205 122.297 122.820 -0.529 0.000 1.877 192 A HA -0.270 4.051 4.320 0.001 0.000 0.216 192 A C 2.344 179.770 177.584 -0.262 0.000 1.186 192 A CA 1.897 53.651 52.037 -0.473 0.000 0.620 192 A CB -0.903 17.601 19.000 -0.827 0.000 0.822 192 A HN 0.560 nan 8.150 nan 0.000 0.443 193 E N -0.438 119.609 120.200 -0.255 0.000 2.033 193 E HA -0.270 4.080 4.350 0.001 0.000 0.199 193 E C 1.910 178.360 176.600 -0.249 0.000 1.011 193 E CA 1.657 57.959 56.400 -0.163 0.000 0.815 193 E CB -0.125 29.513 29.700 -0.103 0.000 0.755 193 E HN 0.533 nan 8.360 nan 0.000 0.451 194 E N -0.113 119.939 120.200 -0.246 0.000 2.072 194 E HA -0.129 4.221 4.350 0.001 0.000 0.191 194 E C 2.243 178.717 176.600 -0.209 0.000 0.985 194 E CA 1.563 57.820 56.400 -0.238 0.000 0.801 194 E CB -0.658 28.927 29.700 -0.192 0.000 0.750 194 E HN 0.337 nan 8.360 nan 0.000 0.452 195 T N 1.572 116.022 114.554 -0.173 0.000 2.708 195 T HA -0.133 4.217 4.350 0.001 0.000 0.266 195 T C 1.985 176.601 174.700 -0.140 0.000 1.037 195 T CA 1.657 63.675 62.100 -0.138 0.000 1.146 195 T CB -0.304 68.505 68.868 -0.098 0.000 0.865 195 T HN 0.288 nan 8.240 nan 0.000 0.435 196 A N 1.812 124.555 122.820 -0.128 0.000 1.865 196 A HA -0.160 4.161 4.320 0.001 0.000 0.217 196 A C 2.320 179.831 177.584 -0.122 0.000 1.191 196 A CA 1.934 53.924 52.037 -0.078 0.000 0.623 196 A CB -0.713 18.288 19.000 0.001 0.000 0.826 196 A HN 0.412 nan 8.150 nan 0.000 0.444 197 R N -0.547 119.768 120.500 -0.309 0.000 2.096 197 R HA -0.190 4.150 4.340 0.001 0.000 0.240 197 R C 2.325 178.505 176.300 -0.200 0.000 1.139 197 R CA 1.754 57.595 56.100 -0.432 0.000 0.952 197 R CB -0.414 29.476 30.300 -0.684 0.000 0.854 197 R HN 0.485 nan 8.270 nan 0.000 0.436 198 A N 0.469 123.179 122.820 -0.183 0.000 1.872 198 A HA -0.122 4.198 4.320 0.001 0.000 0.214 198 A C 2.224 179.733 177.584 -0.126 0.000 1.187 198 A CA 1.319 53.274 52.037 -0.137 0.000 0.614 198 A CB -0.394 18.526 19.000 -0.132 0.000 0.826 198 A HN 0.331 nan 8.150 nan 0.000 0.442 199 M N -0.717 118.793 119.600 -0.150 0.000 2.108 199 M HA -0.184 4.296 4.480 0.001 0.000 0.261 199 M C 2.045 178.261 176.300 -0.140 0.000 1.066 199 M CA 1.734 56.919 55.300 -0.192 0.000 1.107 199 M CB -0.307 32.139 32.600 -0.256 0.000 1.356 199 M HN 0.279 nan 8.290 nan 0.000 0.406 200 K N -0.168 120.185 120.400 -0.079 0.000 2.365 200 K HA -0.003 4.317 4.320 0.001 0.000 0.199 200 K C 1.680 178.274 176.600 -0.009 0.000 1.045 200 K CA 0.797 57.071 56.287 -0.021 0.000 0.962 200 K CB 0.013 32.540 32.500 0.045 0.000 0.759 200 K HN 0.385 nan 8.250 nan 0.000 0.469 201 M N -0.154 119.430 119.600 -0.028 0.000 2.492 201 M HA -0.035 4.445 4.480 0.001 0.000 0.262 201 M C 1.561 177.851 176.300 -0.016 0.000 1.090 201 M CA 1.118 56.408 55.300 -0.016 0.000 1.110 201 M CB 0.090 32.673 32.600 -0.028 0.000 1.407 201 M HN 0.117 nan 8.290 nan 0.000 0.470 202 I N -1.188 119.360 120.570 -0.037 0.000 2.556 202 I HA -0.022 4.149 4.170 0.001 0.000 0.251 202 I C 0.527 176.656 176.117 0.020 0.000 1.105 202 I CA 0.650 61.938 61.300 -0.020 0.000 1.436 202 I CB 0.288 38.246 38.000 -0.071 0.000 1.139 202 I HN 0.037 nan 8.210 nan 0.000 0.438 203 D N 0.482 120.873 120.400 -0.014 0.000 2.421 203 D HA 0.216 4.856 4.640 0.001 0.000 0.254 203 D C -2.109 174.200 176.300 0.015 0.000 1.238 203 D CA -1.882 52.127 54.000 0.015 0.000 0.919 203 D CB 1.824 42.633 40.800 0.015 0.000 1.152 203 D HN -0.117 nan 8.370 nan 0.000 0.552 204 P HA -0.046 nan 4.420 nan 0.000 0.233 204 P C 1.226 178.556 177.300 0.050 0.000 1.167 204 P CA 0.543 63.666 63.100 0.038 0.000 0.770 204 P CB 0.275 31.997 31.700 0.036 0.000 0.837 205 S N -0.389 115.347 115.700 0.060 0.000 2.489 205 S HA -0.010 4.460 4.470 0.001 0.000 0.228 205 S C 1.031 175.697 174.600 0.110 0.000 0.995 205 S CA -0.375 57.871 58.200 0.076 0.000 0.934 205 S CB -1.337 61.907 63.200 0.075 0.000 0.771 205 S HN 0.204 nan 8.310 nan 0.000 0.522 206 I N -0.328 120.315 120.570 0.121 0.000 2.882 206 I HA 0.489 4.659 4.170 0.001 0.000 0.286 206 I C -0.278 175.948 176.117 0.181 0.000 1.139 206 I CA -0.644 60.770 61.300 0.190 0.000 1.379 206 I CB 0.539 38.646 38.000 0.177 0.000 1.410 206 I HN 0.040 nan 8.210 nan 0.000 0.594 207 E N 4.741 125.095 120.200 0.258 0.000 2.207 207 E HA 0.664 5.015 4.350 0.001 0.000 0.270 207 E C -1.306 175.491 176.600 0.328 0.000 0.927 207 E CA -0.834 55.726 56.400 0.266 0.000 0.799 207 E CB 2.655 32.569 29.700 0.356 0.000 1.172 207 E HN 0.505 nan 8.360 nan 0.000 0.404 208 L N 1.961 123.354 121.223 0.284 0.000 2.362 208 L HA 0.476 4.816 4.340 0.001 0.000 0.275 208 L C -0.897 176.166 176.870 0.323 0.000 0.998 208 L CA -1.123 53.886 54.840 0.280 0.000 0.820 208 L CB 1.842 44.005 42.059 0.174 0.000 1.270 208 L HN 0.248 nan 8.230 nan 0.000 0.415 209 V N 2.381 122.487 119.914 0.320 0.000 2.394 209 V HA 0.587 4.708 4.120 0.001 0.000 0.282 209 V C 0.463 176.717 176.094 0.266 0.000 1.031 209 V CA -0.509 61.975 62.300 0.307 0.000 0.881 209 V CB 1.421 33.380 31.823 0.226 0.000 0.982 209 V HN 0.848 nan 8.190 nan 0.000 0.451 210 A N 4.016 126.993 122.820 0.262 0.000 2.310 210 A HA 0.479 4.799 4.320 0.001 0.000 0.299 210 A C 0.127 177.934 177.584 0.371 0.000 1.147 210 A CA -0.347 51.882 52.037 0.320 0.000 0.818 210 A CB 0.401 19.543 19.000 0.237 0.000 1.096 210 A HN 0.874 nan 8.150 nan 0.000 0.495 211 C N 2.626 122.213 119.300 0.480 0.000 2.648 211 C HA 0.482 4.943 4.460 0.001 0.000 0.415 211 C C 1.531 176.765 174.990 0.406 0.000 1.366 211 C CA 0.243 59.437 59.018 0.294 0.000 1.756 211 C CB -0.672 27.066 27.740 -0.003 0.000 2.549 211 C HN 0.988 nan 8.230 nan 0.000 0.597 212 G N 3.162 112.093 108.800 0.219 0.000 2.535 212 G HA2 0.436 4.396 3.960 0.001 0.000 0.282 212 G HA3 0.436 4.396 3.960 0.001 0.000 0.282 212 G C -0.003 174.816 174.900 -0.135 0.000 1.350 212 G CA -0.322 44.911 45.100 0.222 0.000 1.039 212 G HN 0.779 nan 8.290 nan 0.000 0.509 213 S N -1.026 114.601 115.700 -0.121 0.000 2.580 213 S HA 0.105 4.576 4.470 0.001 0.000 0.266 213 S C 1.782 176.158 174.600 -0.373 0.000 1.354 213 S CA -0.074 57.903 58.200 -0.373 0.000 1.008 213 S CB 1.311 64.511 63.200 0.001 0.000 0.898 213 S HN 0.542 nan 8.310 nan 0.000 0.555 214 S N 0.953 116.443 115.700 -0.351 0.000 2.382 214 S HA 0.002 4.472 4.470 0.001 0.000 0.228 214 S C 0.911 175.481 174.600 -0.050 0.000 1.027 214 S CA 0.921 59.024 58.200 -0.163 0.000 0.991 214 S CB -0.215 63.078 63.200 0.154 0.000 0.823 214 S HN 0.931 nan 8.310 nan 0.000 0.469 215 S N 0.030 115.660 115.700 -0.116 0.000 2.587 215 S HA 0.352 4.822 4.470 0.001 0.000 0.269 215 S C -0.107 174.204 174.600 -0.482 0.000 1.154 215 S CA -0.905 57.147 58.200 -0.248 0.000 0.824 215 S CB 1.285 64.394 63.200 -0.151 0.000 1.118 215 S HN 0.234 nan 8.310 nan 0.000 0.462 216 K N -0.119 119.730 120.400 -0.917 0.000 2.574 216 K HA 0.047 4.367 4.320 0.001 0.000 0.193 216 K C 0.108 176.412 176.600 -0.494 0.000 1.035 216 K CA 1.147 56.698 56.287 -1.227 0.000 0.982 216 K CB -0.335 31.280 32.500 -1.476 0.000 0.795 216 K HN 0.459 nan 8.250 nan 0.000 0.491 217 D N 0.595 120.823 120.400 -0.286 0.000 2.271 217 D HA 0.012 4.652 4.640 0.001 0.000 0.206 217 D C 0.460 176.749 176.300 -0.018 0.000 0.967 217 D CA 0.415 54.350 54.000 -0.108 0.000 0.867 217 D CB 0.074 40.821 40.800 -0.088 0.000 0.960 217 D HN 0.151 nan 8.370 nan 0.000 0.509 218 M N 1.474 121.067 119.600 -0.012 0.000 2.286 218 M HA -0.022 4.459 4.480 0.001 0.000 0.365 218 M C -1.464 174.900 176.300 0.106 0.000 1.443 218 M CA -1.250 54.076 55.300 0.043 0.000 0.951 218 M CB 0.016 32.623 32.600 0.012 0.000 1.961 218 M HN -0.206 nan 8.290 nan 0.000 0.468 219 P HA -0.097 nan 4.420 nan 0.000 0.223 219 P C 1.123 178.506 177.300 0.139 0.000 1.144 219 P CA 1.241 64.404 63.100 0.105 0.000 0.783 219 P CB -0.140 31.606 31.700 0.077 0.000 0.771 220 T N -5.276 109.375 114.554 0.161 0.000 3.148 220 T HA 0.033 4.383 4.350 0.001 0.000 0.253 220 T C 0.234 175.095 174.700 0.268 0.000 1.134 220 T CA -0.343 61.884 62.100 0.212 0.000 1.051 220 T CB -0.972 68.052 68.868 0.260 0.000 0.959 220 T HN -0.073 nan 8.240 nan 0.000 0.525 221 F N 3.885 123.898 119.950 0.105 0.000 2.404 221 F HA 0.520 5.047 4.527 0.000 0.000 0.345 221 F C -1.981 173.884 175.800 0.109 0.000 1.110 221 F CA -2.429 55.644 58.000 0.121 0.000 1.130 221 F CB 1.835 40.882 39.000 0.079 0.000 1.129 221 F HN -0.104 nan 8.300 nan 0.000 0.500 222 P HA 0.078 nan 4.420 nan 0.000 0.266 222 P C 0.508 177.699 177.300 -0.181 0.000 1.561 222 P CA 0.166 62.773 63.100 -0.822 0.000 1.089 222 P CB 0.495 31.545 31.700 -1.082 0.000 1.534 223 Q N -0.611 119.174 119.800 -0.025 0.000 2.119 223 Q HA -0.141 4.199 4.340 0.001 0.000 0.201 223 Q C 1.659 177.750 176.000 0.152 0.000 0.972 223 Q CA 1.231 57.069 55.803 0.058 0.000 0.847 223 Q CB -0.345 28.431 28.738 0.064 0.000 0.903 223 Q HN 0.270 nan 8.270 nan 0.000 0.433 224 W N 1.538 122.869 121.300 0.051 0.000 2.290 224 W HA -0.309 4.351 4.660 0.000 0.000 0.323 224 W C 1.274 177.862 176.519 0.114 0.000 1.260 224 W CA 2.333 59.738 57.345 0.100 0.000 1.266 224 W CB -0.208 29.322 29.460 0.117 0.000 1.149 224 W HN 0.260 nan 8.180 nan 0.000 0.482 225 E N 0.235 120.658 120.200 0.371 0.000 2.085 225 E HA -0.156 4.194 4.350 0.001 0.000 0.194 225 E C 2.421 179.102 176.600 0.134 0.000 0.994 225 E CA 2.201 58.756 56.400 0.258 0.000 0.801 225 E CB -0.860 28.967 29.700 0.211 0.000 0.743 225 E HN 0.269 nan 8.360 nan 0.000 0.453 226 A N 0.038 122.921 122.820 0.104 0.000 1.873 226 A HA -0.173 4.148 4.320 0.001 0.000 0.215 226 A C 2.361 179.974 177.584 0.048 0.000 1.186 226 A CA 1.993 54.097 52.037 0.112 0.000 0.616 226 A CB -0.912 18.183 19.000 0.158 0.000 0.823 226 A HN 0.265 nan 8.150 nan 0.000 0.442 227 T N -0.314 114.247 114.554 0.011 0.000 2.737 227 T HA -0.096 4.255 4.350 0.001 0.000 0.265 227 T C 1.897 176.599 174.700 0.003 0.000 1.038 227 T CA 1.530 63.607 62.100 -0.038 0.000 1.144 227 T CB -0.452 68.396 68.868 -0.034 0.000 0.866 227 T HN 0.138 nan 8.240 nan 0.000 0.434 228 V N 1.576 121.459 119.914 -0.051 0.000 2.343 228 V HA -0.114 4.006 4.120 0.001 0.000 0.247 228 V C 2.484 178.621 176.094 0.071 0.000 1.051 228 V CA 1.493 63.778 62.300 -0.025 0.000 1.036 228 V CB -0.674 31.096 31.823 -0.089 0.000 0.654 228 V HN 0.424 nan 8.190 nan 0.000 0.451 229 L N -0.420 120.852 121.223 0.081 0.000 2.109 229 L HA -0.142 4.198 4.340 0.001 0.000 0.207 229 L C 2.466 179.422 176.870 0.143 0.000 1.086 229 L CA 1.471 56.390 54.840 0.133 0.000 0.760 229 L CB -0.667 41.492 42.059 0.165 0.000 0.910 229 L HN 0.377 nan 8.230 nan 0.000 0.437 230 D N -0.328 120.078 120.400 0.011 0.000 2.158 230 D HA -0.238 4.403 4.640 0.001 0.000 0.197 230 D C 2.029 178.251 176.300 -0.130 0.000 0.995 230 D CA 1.702 55.625 54.000 -0.130 0.000 0.846 230 D CB 0.131 40.774 40.800 -0.262 0.000 0.941 230 D HN 0.265 nan 8.370 nan 0.000 0.456 231 Y N 0.388 120.674 120.300 -0.024 0.000 2.176 231 Y HA 0.052 4.603 4.550 0.001 0.000 0.291 231 Y C 2.360 178.282 175.900 0.036 0.000 1.122 231 Y CA 1.344 59.427 58.100 -0.029 0.000 1.128 231 Y CB -0.354 38.047 38.460 -0.098 0.000 1.005 231 Y HN -0.034 nan 8.280 nan 0.000 0.509 232 A N -2.123 120.826 122.820 0.214 0.000 2.348 232 A HA 0.040 4.360 4.320 0.001 0.000 0.224 232 A C 1.574 179.273 177.584 0.191 0.000 1.227 232 A CA -0.302 51.852 52.037 0.196 0.000 0.885 232 A CB -0.994 18.051 19.000 0.075 0.000 0.933 232 A HN 0.520 nan 8.150 nan 0.000 0.506 233 Y N 1.604 121.920 120.300 0.027 0.000 2.029 233 Y HA -0.370 4.180 4.550 0.001 0.000 0.269 233 Y C 1.619 177.459 175.900 -0.101 0.000 1.201 233 Y CA 2.644 60.717 58.100 -0.045 0.000 1.115 233 Y CB 0.035 38.443 38.460 -0.086 0.000 0.945 233 Y HN 0.391 nan 8.280 nan 0.000 0.497 234 D N -1.787 118.623 120.400 0.017 0.000 2.350 234 D HA -0.154 4.486 4.640 0.001 0.000 0.216 234 D C 0.957 176.941 176.300 -0.528 0.000 0.968 234 D CA 1.317 55.132 54.000 -0.309 0.000 0.894 234 D CB -0.211 40.273 40.800 -0.527 0.000 0.909 234 D HN 0.534 nan 8.370 nan 0.000 0.520 235 Y N -0.727 119.566 120.300 -0.012 0.000 2.453 235 Y HA 0.140 4.691 4.550 0.001 0.000 0.247 235 Y C 0.745 176.622 175.900 -0.039 0.000 1.124 235 Y CA -0.465 57.620 58.100 -0.025 0.000 1.243 235 Y CB 0.657 39.104 38.460 -0.022 0.000 1.213 235 Y HN -0.236 nan 8.280 nan 0.000 0.523 236 V N -2.967 116.968 119.914 0.034 0.000 2.815 236 V HA 0.535 4.655 4.120 0.001 0.000 0.314 236 V C -0.589 175.431 176.094 -0.123 0.000 1.064 236 V CA -0.690 61.610 62.300 -0.001 0.000 0.952 236 V CB 2.165 34.003 31.823 0.025 0.000 1.020 236 V HN 0.028 nan 8.190 nan 0.000 0.439 237 D N 0.364 120.697 120.400 -0.112 0.000 2.422 237 D HA 0.244 4.885 4.640 0.001 0.000 0.218 237 D C -0.727 175.236 176.300 -0.561 0.000 1.047 237 D CA 0.733 54.520 54.000 -0.356 0.000 0.885 237 D CB 0.279 40.839 40.800 -0.401 0.000 1.035 237 D HN 0.651 nan 8.370 nan 0.000 0.502 238 Y N -0.044 120.288 120.300 0.054 0.000 2.512 238 Y HA 0.505 5.055 4.550 0.001 0.000 0.348 238 Y C -0.838 175.102 175.900 0.066 0.000 0.990 238 Y CA -1.437 56.708 58.100 0.074 0.000 1.033 238 Y CB 1.709 40.233 38.460 0.105 0.000 1.259 238 Y HN -0.250 nan 8.280 nan 0.000 0.461 239 I N 2.171 122.874 120.570 0.222 0.000 2.412 239 I HA 0.566 4.736 4.170 0.001 0.000 0.296 239 I C -0.055 176.163 176.117 0.167 0.000 0.987 239 I CA -0.190 61.223 61.300 0.187 0.000 1.180 239 I CB 1.272 39.357 38.000 0.141 0.000 1.340 239 I HN 0.651 nan 8.210 nan 0.000 0.455 240 S N 7.109 122.907 115.700 0.164 0.000 2.646 240 S HA 0.830 5.300 4.470 0.001 0.000 0.276 240 S C -0.784 173.837 174.600 0.036 0.000 1.222 240 S CA -0.548 57.720 58.200 0.113 0.000 1.014 240 S CB 1.158 64.472 63.200 0.191 0.000 0.991 240 S HN 0.487 nan 8.310 nan 0.000 0.533 241 L N 1.826 122.981 121.223 -0.113 0.000 2.422 241 L HA 0.534 4.874 4.340 0.001 0.000 0.264 241 L C -0.418 176.363 176.870 -0.148 0.000 0.984 241 L CA -0.390 54.246 54.840 -0.339 0.000 0.819 241 L CB 2.233 43.525 42.059 -1.279 0.000 1.330 241 L HN 0.831 nan 8.230 nan 0.000 0.410 242 H N 1.820 120.819 119.070 -0.120 0.000 2.589 242 H HA 0.668 5.225 4.556 0.001 0.000 0.351 242 H C -1.242 174.155 175.328 0.115 0.000 1.074 242 H CA -0.867 55.199 56.048 0.030 0.000 1.203 242 H CB 2.782 32.591 29.762 0.079 0.000 1.558 242 H HN 0.424 nan 8.280 nan 0.000 0.522 243 Q N 2.678 122.619 119.800 0.234 0.000 2.295 243 Q HA 0.321 4.662 4.340 0.001 0.000 0.268 243 Q C -2.180 173.635 176.000 -0.307 0.000 1.010 243 Q CA -0.562 55.249 55.803 0.012 0.000 0.856 243 Q CB 1.524 30.427 28.738 0.275 0.000 1.349 243 Q HN 0.523 nan 8.270 nan 0.000 0.412 244 Y N 1.812 122.034 120.300 -0.131 0.000 2.570 244 Y HA 0.708 5.258 4.550 0.001 0.000 0.345 244 Y C -1.066 174.633 175.900 -0.336 0.000 1.014 244 Y CA -0.686 57.378 58.100 -0.060 0.000 1.063 244 Y CB 1.822 40.388 38.460 0.176 0.000 1.272 244 Y HN 0.562 nan 8.280 nan 0.000 0.477 245 Y N -0.279 120.246 120.300 0.374 0.000 2.576 245 Y HA 0.807 5.357 4.550 0.001 0.000 0.346 245 Y C 0.343 176.415 175.900 0.287 0.000 1.018 245 Y CA -1.434 56.817 58.100 0.251 0.000 1.050 245 Y CB 2.449 41.008 38.460 0.165 0.000 1.280 245 Y HN 0.692 nan 8.280 nan 0.000 0.474 246 G N 0.348 109.334 108.800 0.309 0.000 2.708 246 G HA2 0.359 4.320 3.960 0.001 0.000 0.289 246 G HA3 0.359 4.320 3.960 0.001 0.000 0.289 246 G C -1.407 173.087 174.900 -0.677 0.000 1.416 246 G CA -0.844 44.056 45.100 -0.333 0.000 0.829 246 G HN 0.442 nan 8.290 nan 0.000 0.480 247 N N -0.872 116.751 118.700 -1.795 0.000 2.571 247 N HA 0.164 4.905 4.740 0.001 0.000 0.298 247 N C 1.102 176.248 175.510 -0.606 0.000 1.671 247 N CA -0.369 51.987 53.050 -1.156 0.000 0.900 247 N CB 0.766 38.291 38.487 -1.604 0.000 1.365 247 N HN 0.375 nan 8.380 nan 0.000 0.493 248 K N 0.077 120.253 120.400 -0.375 0.000 2.211 248 K HA -0.059 4.262 4.320 0.001 0.000 0.204 248 K C 1.007 177.561 176.600 -0.077 0.000 1.047 248 K CA 1.248 57.474 56.287 -0.102 0.000 0.935 248 K CB 0.216 32.683 32.500 -0.054 0.000 0.728 248 K HN 0.437 nan 8.250 nan 0.000 0.452 249 E N -0.215 119.924 120.200 -0.102 0.000 2.427 249 E HA -0.048 4.303 4.350 0.001 0.000 0.196 249 E C -0.048 176.528 176.600 -0.040 0.000 1.028 249 E CA 0.043 56.414 56.400 -0.048 0.000 0.864 249 E CB 0.003 29.689 29.700 -0.023 0.000 0.813 249 E HN 0.207 nan 8.360 nan 0.000 0.514 250 N N 1.561 120.214 118.700 -0.079 0.000 2.758 250 N HA -0.151 4.589 4.740 0.001 0.000 0.248 250 N C -1.514 173.987 175.510 -0.015 0.000 1.076 250 N CA 0.783 53.803 53.050 -0.049 0.000 0.696 250 N CB -0.918 37.565 38.487 -0.006 0.000 0.979 250 N HN 0.141 nan 8.380 nan 0.000 0.550 251 D N -1.002 119.388 120.400 -0.018 0.000 2.441 251 D HA 0.342 4.982 4.640 0.001 0.000 0.287 251 D C 0.887 177.247 176.300 0.099 0.000 1.198 251 D CA -0.196 53.833 54.000 0.048 0.000 0.894 251 D CB 0.185 41.019 40.800 0.057 0.000 1.070 251 D HN 0.152 nan 8.370 nan 0.000 0.499 252 T N 0.234 114.852 114.554 0.105 0.000 2.759 252 T HA -0.146 4.204 4.350 0.001 0.000 0.269 252 T C 1.901 176.706 174.700 0.174 0.000 1.042 252 T CA 1.499 63.703 62.100 0.173 0.000 1.140 252 T CB 0.122 69.070 68.868 0.134 0.000 0.864 252 T HN 0.437 nan 8.240 nan 0.000 0.455 253 A N 1.588 124.491 122.820 0.138 0.000 1.877 253 A HA -0.158 4.163 4.320 0.001 0.000 0.216 253 A C 2.120 179.786 177.584 0.137 0.000 1.186 253 A CA 2.074 54.198 52.037 0.146 0.000 0.620 253 A CB -0.878 18.232 19.000 0.183 0.000 0.822 253 A HN 0.513 nan 8.150 nan 0.000 0.443 254 D N -2.012 118.460 120.400 0.119 0.000 2.224 254 D HA -0.102 4.538 4.640 0.001 0.000 0.205 254 D C 1.548 177.837 176.300 -0.019 0.000 0.965 254 D CA 0.909 54.939 54.000 0.051 0.000 0.852 254 D CB -0.161 40.706 40.800 0.112 0.000 0.947 254 D HN 0.343 nan 8.370 nan 0.000 0.494 255 F N 0.641 120.533 119.950 -0.096 0.000 2.186 255 F HA 0.035 4.562 4.527 0.001 0.000 0.299 255 F C 1.538 177.235 175.800 -0.171 0.000 1.090 255 F CA 1.130 59.051 58.000 -0.132 0.000 1.307 255 F CB -0.132 38.818 39.000 -0.083 0.000 1.019 255 F HN -0.010 nan 8.300 nan 0.000 0.489 256 L N -0.447 120.649 121.223 -0.211 0.000 2.492 256 L HA 0.087 4.427 4.340 0.001 0.000 0.223 256 L C 2.483 179.198 176.870 -0.258 0.000 1.132 256 L CA 0.627 55.297 54.840 -0.283 0.000 0.850 256 L CB -0.870 41.129 42.059 -0.100 0.000 0.966 256 L HN 0.174 nan 8.230 nan 0.000 0.454 257 A N 0.256 122.901 122.820 -0.292 0.000 2.066 257 A HA -0.128 4.193 4.320 0.001 0.000 0.218 257 A C 2.103 179.378 177.584 -0.514 0.000 1.157 257 A CA 0.930 52.735 52.037 -0.387 0.000 0.670 257 A CB -0.223 18.439 19.000 -0.564 0.000 0.804 257 A HN 0.298 nan 8.150 nan 0.000 0.453 258 K N 0.801 120.835 120.400 -0.610 0.000 2.574 258 K HA -0.073 4.247 4.320 0.001 0.000 0.193 258 K C 1.825 178.095 176.600 -0.548 0.000 1.035 258 K CA 1.079 56.977 56.287 -0.648 0.000 0.982 258 K CB -0.147 31.771 32.500 -0.971 0.000 0.795 258 K HN 0.653 nan 8.250 nan 0.000 0.491 259 S N 0.500 115.995 115.700 -0.341 0.000 2.489 259 S HA -0.075 4.395 4.470 0.001 0.000 0.228 259 S C 1.188 175.780 174.600 -0.014 0.000 0.995 259 S CA 0.666 58.786 58.200 -0.133 0.000 0.934 259 S CB 0.067 63.207 63.200 -0.101 0.000 0.771 259 S HN 0.125 nan 8.310 nan 0.000 0.522 260 D N 2.482 122.870 120.400 -0.019 0.000 2.117 260 D HA -0.059 4.582 4.640 0.001 0.000 0.198 260 D C 1.459 177.837 176.300 0.130 0.000 0.982 260 D CA 1.268 55.308 54.000 0.067 0.000 0.828 260 D CB -0.419 40.432 40.800 0.084 0.000 0.967 260 D HN 0.431 nan 8.370 nan 0.000 0.464 261 D N 0.201 120.694 120.400 0.155 0.000 2.144 261 D HA -0.120 4.520 4.640 0.001 0.000 0.199 261 D C 2.184 178.662 176.300 0.296 0.000 0.984 261 D CA 0.295 54.429 54.000 0.223 0.000 0.834 261 D CB -0.308 40.650 40.800 0.263 0.000 0.955 261 D HN 0.154 nan 8.370 nan 0.000 0.465 262 L N 1.288 122.704 121.223 0.320 0.000 2.017 262 L HA -0.144 4.197 4.340 0.001 0.000 0.208 262 L C 1.788 178.815 176.870 0.261 0.000 1.073 262 L CA 1.811 56.886 54.840 0.391 0.000 0.745 262 L CB -0.516 41.733 42.059 0.316 0.000 0.894 262 L HN -0.071 nan 8.230 nan 0.000 0.432 263 D N -0.855 119.644 120.400 0.165 0.000 2.104 263 D HA -0.238 4.402 4.640 0.001 0.000 0.194 263 D C 1.481 177.846 176.300 0.109 0.000 0.994 263 D CA 1.643 55.715 54.000 0.120 0.000 0.830 263 D CB 0.102 41.008 40.800 0.176 0.000 0.959 263 D HN 0.417 nan 8.370 nan 0.000 0.452 264 D N -0.130 120.372 120.400 0.170 0.000 2.092 264 D HA -0.168 4.472 4.640 0.001 0.000 0.193 264 D C 1.831 178.278 176.300 0.246 0.000 0.994 264 D CA 0.505 54.614 54.000 0.182 0.000 0.828 264 D CB -0.813 40.095 40.800 0.180 0.000 0.963 264 D HN 0.248 nan 8.370 nan 0.000 0.450 265 F N 1.500 121.520 119.950 0.118 0.000 2.087 265 F HA -0.209 4.318 4.527 0.001 0.000 0.299 265 F C 2.135 178.014 175.800 0.132 0.000 1.100 265 F CA 1.046 59.124 58.000 0.128 0.000 1.226 265 F CB -0.748 38.313 39.000 0.102 0.000 0.983 265 F HN -0.071 nan 8.300 nan 0.000 0.479 266 I N 0.122 120.636 120.570 -0.094 0.000 2.179 266 I HA -0.327 3.843 4.170 0.001 0.000 0.242 266 I C 2.664 178.680 176.117 -0.168 0.000 1.088 266 I CA 1.572 62.702 61.300 -0.283 0.000 1.357 266 I CB -0.438 37.300 38.000 -0.437 0.000 1.051 266 I HN 0.049 nan 8.210 nan 0.000 0.409 267 R N -0.122 120.335 120.500 -0.072 0.000 2.120 267 R HA -0.112 4.229 4.340 0.001 0.000 0.234 267 R C 2.466 178.802 176.300 0.060 0.000 1.123 267 R CA 1.463 57.574 56.100 0.018 0.000 0.975 267 R CB -0.319 30.028 30.300 0.077 0.000 0.866 267 R HN 0.266 nan 8.270 nan 0.000 0.446 268 S N 0.155 115.924 115.700 0.115 0.000 2.368 268 S HA -0.081 4.389 4.470 0.001 0.000 0.224 268 S C 2.028 176.685 174.600 0.094 0.000 1.029 268 S CA 1.030 59.317 58.200 0.145 0.000 0.988 268 S CB 0.000 63.388 63.200 0.314 0.000 0.838 268 S HN 0.077 nan 8.310 nan 0.000 0.462 269 V N 2.034 122.005 119.914 0.095 0.000 2.358 269 V HA -0.135 3.985 4.120 0.001 0.000 0.246 269 V C 1.997 178.108 176.094 0.027 0.000 1.047 269 V CA 1.417 63.747 62.300 0.050 0.000 1.035 269 V CB -0.635 31.163 31.823 -0.041 0.000 0.658 269 V HN 0.452 nan 8.190 nan 0.000 0.452 270 I N 0.569 121.147 120.570 0.014 0.000 2.226 270 I HA -0.235 3.935 4.170 0.001 0.000 0.245 270 I C 2.664 178.810 176.117 0.048 0.000 1.100 270 I CA 1.524 62.842 61.300 0.029 0.000 1.374 270 I CB -0.611 37.411 38.000 0.038 0.000 1.057 270 I HN 0.283 nan 8.210 nan 0.000 0.413 271 A N 0.495 123.346 122.820 0.052 0.000 1.902 271 A HA -0.189 4.131 4.320 0.001 0.000 0.217 271 A C 2.391 180.027 177.584 0.086 0.000 1.181 271 A CA 2.370 54.444 52.037 0.061 0.000 0.623 271 A CB -1.096 17.931 19.000 0.044 0.000 0.818 271 A HN 0.392 nan 8.150 nan 0.000 0.443 272 T N -0.447 114.147 114.554 0.066 0.000 2.652 272 T HA -0.231 4.119 4.350 0.001 0.000 0.267 272 T C 1.923 176.719 174.700 0.160 0.000 1.039 272 T CA 1.685 63.848 62.100 0.106 0.000 1.153 272 T CB -0.845 68.044 68.868 0.035 0.000 0.863 272 T HN 0.575 nan 8.240 nan 0.000 0.428 273 C N 1.696 121.059 119.300 0.105 0.000 2.413 273 C HA -0.105 4.355 4.460 0.001 0.000 0.276 273 C C 2.626 177.677 174.990 0.102 0.000 1.248 273 C CA 0.572 59.651 59.018 0.101 0.000 1.742 273 C CB -1.078 26.688 27.740 0.042 0.000 2.017 273 C HN 0.553 nan 8.230 nan 0.000 0.481 274 D N -0.927 119.523 120.400 0.084 0.000 2.178 274 D HA -0.097 4.543 4.640 0.001 0.000 0.202 274 D C 1.683 178.024 176.300 0.068 0.000 0.974 274 D CA 1.013 55.050 54.000 0.063 0.000 0.841 274 D CB -0.487 40.349 40.800 0.059 0.000 0.953 274 D HN 0.689 nan 8.370 nan 0.000 0.478 275 Y N 1.389 121.681 120.300 -0.014 0.000 2.163 275 Y HA -0.152 4.398 4.550 0.001 0.000 0.288 275 Y C 1.958 177.824 175.900 -0.058 0.000 1.136 275 Y CA 1.204 59.284 58.100 -0.033 0.000 1.147 275 Y CB -0.291 38.151 38.460 -0.030 0.000 0.987 275 Y HN -0.161 nan 8.280 nan 0.000 0.509 276 I N 1.251 121.628 120.570 -0.322 0.000 2.315 276 I HA -0.259 3.911 4.170 0.001 0.000 0.248 276 I C 2.435 178.286 176.117 -0.443 0.000 1.117 276 I CA 1.503 62.538 61.300 -0.442 0.000 1.404 276 I CB -1.244 36.674 38.000 -0.138 0.000 1.071 276 I HN 0.334 nan 8.210 nan 0.000 0.419 277 K N 1.394 121.639 120.400 -0.258 0.000 2.044 277 K HA -0.217 4.104 4.320 0.001 0.000 0.210 277 K C 2.101 178.526 176.600 -0.292 0.000 1.049 277 K CA 1.982 58.097 56.287 -0.287 0.000 0.927 277 K CB 0.013 32.494 32.500 -0.032 0.000 0.713 277 K HN 0.266 nan 8.250 nan 0.000 0.443 278 A N 1.146 123.833 122.820 -0.222 0.000 2.015 278 A HA -0.149 4.171 4.320 0.001 0.000 0.219 278 A C 2.008 179.443 177.584 -0.249 0.000 1.163 278 A CA 1.518 53.444 52.037 -0.185 0.000 0.646 278 A CB -0.336 18.599 19.000 -0.108 0.000 0.806 278 A HN 0.379 nan 8.150 nan 0.000 0.448 279 K N -0.177 119.997 120.400 -0.376 0.000 2.057 279 K HA -0.124 4.197 4.320 0.001 0.000 0.207 279 K C 1.561 177.968 176.600 -0.321 0.000 1.049 279 K CA 1.352 57.412 56.287 -0.378 0.000 0.931 279 K CB -0.031 32.153 32.500 -0.527 0.000 0.714 279 K HN 0.192 nan 8.250 nan 0.000 0.440 280 K N 0.441 120.600 120.400 -0.401 0.000 2.366 280 K HA -0.015 4.306 4.320 0.001 0.000 0.198 280 K C 0.304 176.740 176.600 -0.273 0.000 1.044 280 K CA 0.425 56.482 56.287 -0.383 0.000 0.973 280 K CB 0.127 32.251 32.500 -0.627 0.000 0.767 280 K HN 0.124 nan 8.250 nan 0.000 0.475 281 R N 0.362 120.720 120.500 -0.237 0.000 3.641 281 R HA -0.130 4.211 4.340 0.001 0.000 0.286 281 R C 0.093 176.305 176.300 -0.146 0.000 1.153 281 R CA 0.729 56.733 56.100 -0.160 0.000 0.775 281 R CB -2.606 27.622 30.300 -0.121 0.000 1.215 281 R HN 0.101 nan 8.270 nan 0.000 0.474 282 S N -0.398 115.185 115.700 -0.194 0.000 2.603 282 S HA 0.279 4.749 4.470 0.001 0.000 0.268 282 S C 1.075 175.643 174.600 -0.053 0.000 1.317 282 S CA -0.376 57.751 58.200 -0.121 0.000 1.012 282 S CB 0.824 63.942 63.200 -0.136 0.000 0.926 282 S HN 0.351 nan 8.310 nan 0.000 0.539 283 K N 0.822 121.213 120.400 -0.015 0.000 2.353 283 K HA 0.178 4.498 4.320 0.001 0.000 0.195 283 K C 0.246 176.852 176.600 0.010 0.000 1.031 283 K CA 0.012 56.296 56.287 -0.006 0.000 1.079 283 K CB 0.256 32.751 32.500 -0.008 0.000 0.857 283 K HN 0.391 nan 8.250 nan 0.000 0.535 284 K N 2.092 122.516 120.400 0.040 0.000 2.205 284 K HA 0.059 4.379 4.320 0.001 0.000 0.279 284 K C -0.947 175.634 176.600 -0.031 0.000 1.027 284 K CA -0.398 55.894 56.287 0.008 0.000 0.932 284 K CB 0.794 33.299 32.500 0.009 0.000 1.032 284 K HN -0.121 nan 8.250 nan 0.000 0.466 285 D N 3.889 124.166 120.400 -0.204 0.000 2.210 285 D HA 0.168 4.808 4.640 0.001 0.000 0.249 285 D C 0.256 176.173 176.300 -0.638 0.000 1.078 285 D CA -0.311 53.458 54.000 -0.386 0.000 0.875 285 D CB 0.952 41.420 40.800 -0.553 0.000 1.175 285 D HN 0.356 nan 8.370 nan 0.000 0.440 286 I N 2.480 122.754 120.570 -0.493 0.000 2.496 286 I HA 0.064 4.234 4.170 0.001 0.000 0.285 286 I C 0.200 176.025 176.117 -0.485 0.000 1.080 286 I CA -0.166 60.843 61.300 -0.484 0.000 1.404 286 I CB -0.377 37.433 38.000 -0.317 0.000 1.403 286 I HN 0.199 nan 8.210 nan 0.000 0.539 287 Y N 5.357 125.578 120.300 -0.130 0.000 2.453 287 Y HA 0.440 4.991 4.550 0.001 0.000 0.326 287 Y C 0.082 176.098 175.900 0.193 0.000 1.186 287 Y CA -0.905 57.211 58.100 0.028 0.000 1.200 287 Y CB 1.012 39.493 38.460 0.036 0.000 1.247 287 Y HN 0.266 nan 8.280 nan 0.000 0.482 288 L N 1.442 122.890 121.223 0.373 0.000 2.289 288 L HA 0.383 4.723 4.340 0.001 0.000 0.285 288 L C 0.044 177.053 176.870 0.233 0.000 1.049 288 L CA -0.083 54.900 54.840 0.238 0.000 0.804 288 L CB 1.489 43.618 42.059 0.117 0.000 1.195 288 L HN 0.570 nan 8.230 nan 0.000 0.428 289 S N 3.637 119.428 115.700 0.153 0.000 2.532 289 S HA 0.373 4.844 4.470 0.001 0.000 0.318 289 S C -0.420 174.216 174.600 0.060 0.000 1.083 289 S CA -0.465 57.755 58.200 0.033 0.000 1.131 289 S CB -0.116 63.037 63.200 -0.078 0.000 0.973 289 S HN 0.342 nan 8.310 nan 0.000 0.468 290 F N 5.079 125.025 119.950 -0.006 0.000 2.640 290 F HA 0.243 4.770 4.527 0.001 0.000 0.354 290 F C 0.955 176.784 175.800 0.049 0.000 1.213 290 F CA -1.300 56.711 58.000 0.018 0.000 1.314 290 F CB 0.056 39.032 39.000 -0.039 0.000 1.679 290 F HN 0.708 nan 8.300 nan 0.000 0.622 291 D N -0.338 120.120 120.400 0.097 0.000 2.363 291 D HA -0.073 4.567 4.640 0.001 0.000 0.226 291 D C -0.220 175.957 176.300 -0.206 0.000 1.020 291 D CA 0.529 54.501 54.000 -0.047 0.000 0.892 291 D CB -0.192 40.525 40.800 -0.138 0.000 0.900 291 D HN 0.437 nan 8.370 nan 0.000 0.531 292 E N 0.307 120.426 120.200 -0.134 0.000 2.317 292 E HA 0.281 4.632 4.350 0.001 0.000 0.270 292 E C -1.249 175.403 176.600 0.088 0.000 0.899 292 E CA -0.857 55.436 56.400 -0.179 0.000 0.814 292 E CB 1.551 30.939 29.700 -0.521 0.000 1.296 292 E HN 0.330 nan 8.360 nan 0.000 0.404 293 W N 3.408 124.626 121.300 -0.137 0.000 3.274 293 W HA 0.703 5.363 4.660 0.000 0.000 0.327 293 W C -1.436 175.017 176.519 -0.109 0.000 1.172 293 W CA -0.568 56.649 57.345 -0.213 0.000 1.217 293 W CB 1.226 30.525 29.460 -0.269 0.000 1.376 293 W HN 0.447 nan 8.180 nan 0.000 0.507 294 N N 0.406 119.130 118.700 0.040 0.000 3.717 294 N HA 0.264 5.005 4.740 0.001 0.000 0.239 294 N C -2.011 173.764 175.510 0.442 0.000 1.388 294 N CA -0.471 52.657 53.050 0.130 0.000 0.828 294 N CB 1.888 40.418 38.487 0.070 0.000 1.468 294 N HN 0.241 nan 8.380 nan 0.000 0.445 295 V N 1.389 121.561 119.914 0.429 0.000 2.546 295 V HA 0.499 4.619 4.120 0.001 0.000 0.284 295 V C -0.637 175.942 176.094 0.808 0.000 1.050 295 V CA -0.023 62.664 62.300 0.646 0.000 0.981 295 V CB 0.837 33.072 31.823 0.688 0.000 0.990 295 V HN 0.639 nan 8.190 nan 0.000 0.474 296 W N 8.504 130.097 121.300 0.489 0.000 3.097 296 W HA 0.558 5.219 4.660 0.001 0.000 0.325 296 W C -0.938 175.730 176.519 0.248 0.000 1.056 296 W CA -1.498 56.001 57.345 0.256 0.000 1.254 296 W CB 1.081 30.509 29.460 -0.054 0.000 1.202 296 W HN 0.670 nan 8.180 nan 0.000 0.400 297 Y N 1.437 121.832 120.300 0.159 0.000 2.498 297 Y HA 0.199 4.750 4.550 0.001 0.000 0.298 297 Y C 1.427 177.275 175.900 -0.086 0.000 0.994 297 Y CA 0.690 58.715 58.100 -0.125 0.000 0.958 297 Y CB -0.353 37.987 38.460 -0.199 0.000 1.402 297 Y HN 0.237 nan 8.280 nan 0.000 0.581 298 H N 1.762 120.422 119.070 -0.684 0.000 2.353 298 H HA -0.095 4.462 4.556 0.001 0.000 0.298 298 H C 2.067 177.250 175.328 -0.242 0.000 1.103 298 H CA 2.959 58.654 56.048 -0.588 0.000 1.293 298 H CB 0.012 29.423 29.762 -0.585 0.000 1.372 298 H HN 0.505 nan 8.280 nan 0.000 0.501 299 S N -0.150 115.545 115.700 -0.008 0.000 2.603 299 S HA -0.018 4.452 4.470 0.001 0.000 0.220 299 S C 1.362 175.985 174.600 0.038 0.000 0.967 299 S CA 0.300 58.500 58.200 0.001 0.000 0.920 299 S CB -0.195 62.990 63.200 -0.025 0.000 0.773 299 S HN 0.442 nan 8.310 nan 0.000 0.529 300 N N 2.509 121.233 118.700 0.040 0.000 2.069 300 N HA -0.128 4.612 4.740 0.001 0.000 0.191 300 N C 1.453 176.966 175.510 0.005 0.000 1.031 300 N CA 1.445 54.510 53.050 0.025 0.000 0.852 300 N CB -0.317 38.147 38.487 -0.039 0.000 1.018 300 N HN 0.347 nan 8.380 nan 0.000 0.423 301 N N 0.906 119.602 118.700 -0.008 0.000 2.166 301 N HA -0.167 4.573 4.740 0.001 0.000 0.186 301 N C 1.509 177.015 175.510 -0.008 0.000 1.019 301 N CA 1.001 54.045 53.050 -0.010 0.000 0.856 301 N CB -0.044 38.436 38.487 -0.012 0.000 0.993 301 N HN 0.514 nan 8.380 nan 0.000 0.426 302 E N -0.616 119.579 120.200 -0.009 0.000 2.299 302 E HA -0.050 4.300 4.350 0.001 0.000 0.193 302 E C 0.631 177.227 176.600 -0.006 0.000 0.998 302 E CA 0.794 57.187 56.400 -0.013 0.000 0.851 302 E CB 0.042 29.728 29.700 -0.024 0.000 0.795 302 E HN 0.146 nan 8.360 nan 0.000 0.492 303 D N 1.428 121.834 120.400 0.009 0.000 2.137 303 D HA 0.001 4.641 4.640 0.001 0.000 0.202 303 D C 1.994 178.311 176.300 0.028 0.000 0.970 303 D CA 1.578 55.594 54.000 0.027 0.000 0.837 303 D CB -0.285 40.556 40.800 0.069 0.000 0.981 303 D HN 0.331 nan 8.370 nan 0.000 0.475 304 A N 0.877 123.708 122.820 0.019 0.000 2.070 304 A HA -0.216 4.105 4.320 0.001 0.000 0.220 304 A C 1.883 179.465 177.584 -0.003 0.000 1.159 304 A CA 1.906 53.946 52.037 0.006 0.000 0.656 304 A CB -0.685 18.312 19.000 -0.005 0.000 0.800 304 A HN 0.342 nan 8.150 nan 0.000 0.453 305 N N -0.687 118.011 118.700 -0.004 0.000 2.409 305 N HA 0.054 4.794 4.740 0.001 0.000 0.174 305 N C 1.346 176.851 175.510 -0.009 0.000 1.037 305 N CA 0.825 53.870 53.050 -0.008 0.000 0.898 305 N CB -0.296 38.186 38.487 -0.009 0.000 1.010 305 N HN 0.423 nan 8.380 nan 0.000 0.445 306 I N 0.585 121.151 120.570 -0.006 0.000 2.286 306 I HA -0.068 4.102 4.170 0.001 0.000 0.245 306 I C 1.937 178.045 176.117 -0.015 0.000 1.104 306 I CA 1.072 62.368 61.300 -0.007 0.000 1.397 306 I CB -0.488 37.510 38.000 -0.004 0.000 1.072 306 I HN 0.288 nan 8.210 nan 0.000 0.417 307 M N 0.800 120.393 119.600 -0.012 0.000 3.742 307 M HA 0.492 4.972 4.480 0.001 0.000 0.197 307 M C 0.931 177.204 176.300 -0.044 0.000 1.417 307 M CA 0.984 56.263 55.300 -0.035 0.000 1.653 307 M CB -1.851 nan 32.600 nan 0.000 1.079 307 M HN 0.447 nan 8.290 nan 0.000 0.558 308 Q N -0.156 119.619 119.800 -0.041 0.000 2.517 308 Q HA 0.489 4.829 4.340 0.001 0.000 0.188 308 Q C 0.727 176.707 176.000 -0.033 0.000 0.736 308 Q CA 0.558 56.342 55.803 -0.031 0.000 0.834 308 Q CB -0.413 28.313 28.738 -0.020 0.000 1.198 308 Q HN 0.950 nan 8.270 nan 0.000 0.596 309 N N -0.618 118.066 118.700 -0.026 0.000 4.031 309 N HA -0.136 4.604 4.740 0.001 0.000 0.319 309 N C -0.106 175.371 175.510 -0.054 0.000 2.096 309 N CA 1.041 54.074 53.050 -0.027 0.000 3.163 309 N CB -0.490 37.986 38.487 -0.018 0.000 0.236 309 N HN 0.471 nan 8.380 nan 0.000 0.894 310 E N 0.135 120.303 120.200 -0.053 0.000 2.414 310 E HA 0.151 4.502 4.350 0.001 0.000 0.208 310 E C -1.292 175.314 176.600 0.010 0.000 0.820 310 E CA 0.867 57.260 56.400 -0.012 0.000 1.143 310 E CB -0.072 29.633 29.700 0.008 0.000 1.150 310 E HN 0.747 nan 8.360 nan 0.000 0.540 311 P HA 0.265 nan 4.420 nan 0.000 0.201 311 P C -0.380 176.919 177.300 -0.002 0.000 1.071 311 P CA 0.291 63.302 63.100 -0.148 0.000 0.954 311 P CB -0.072 31.319 31.700 -0.516 0.000 0.768 312 W N 1.275 122.598 121.300 0.038 0.000 2.336 312 W HA 0.733 5.394 4.660 0.001 0.000 0.315 312 W C -0.304 176.230 176.519 0.024 0.000 1.016 312 W CA -1.989 55.380 57.345 0.040 0.000 1.318 312 W CB -0.241 29.250 29.460 0.051 0.000 1.247 312 W HN 0.001 nan 8.180 nan 0.000 0.414 313 R N 2.415 123.049 120.500 0.224 0.000 1.449 313 R HA -0.157 4.183 4.340 0.001 0.000 0.412 313 R C -1.142 175.245 176.300 0.145 0.000 1.264 313 R CA 0.092 56.289 56.100 0.162 0.000 0.878 313 R CB -0.882 29.502 30.300 0.141 0.000 2.861 313 R HN 0.759 nan 8.270 nan 0.000 0.500 314 I N 2.710 123.323 120.570 0.071 0.000 2.342 314 I HA 0.303 4.473 4.170 0.001 0.000 0.291 314 I C 1.133 177.268 176.117 0.030 0.000 1.010 314 I CA 0.539 61.854 61.300 0.025 0.000 1.308 314 I CB 1.616 39.587 38.000 -0.047 0.000 1.400 314 I HN 0.881 nan 8.210 nan 0.000 0.488 315 A N 6.269 129.118 122.820 0.048 0.000 2.578 315 A HA -0.110 4.210 4.320 0.001 0.000 0.298 315 A C -2.362 175.230 177.584 0.014 0.000 1.472 315 A CA -0.501 51.565 52.037 0.047 0.000 0.734 315 A CB -1.906 17.140 19.000 0.077 0.000 1.091 315 A HN 0.476 nan 8.150 nan 0.000 0.426 316 P HA 0.313 nan 4.420 nan 0.000 0.275 316 P C -2.601 174.669 177.300 -0.051 0.000 1.227 316 P CA -1.638 61.459 63.100 -0.004 0.000 0.781 316 P CB 0.094 31.806 31.700 0.020 0.000 0.906 317 P HA 0.064 nan 4.420 nan 0.000 0.245 317 P C -0.344 176.888 177.300 -0.112 0.000 1.670 317 P CA 0.630 63.678 63.100 -0.086 0.000 1.146 317 P CB -0.283 31.381 31.700 -0.060 0.000 1.954 318 L N 2.666 123.789 121.223 -0.167 0.000 2.334 318 L HA 0.288 4.628 4.340 0.001 0.000 0.275 318 L C 1.097 177.782 176.870 -0.307 0.000 1.036 318 L CA -1.147 53.565 54.840 -0.213 0.000 0.807 318 L CB 0.816 42.719 42.059 -0.259 0.000 1.231 318 L HN -0.011 nan 8.230 nan 0.000 0.438 319 L N 1.533 122.587 121.223 -0.283 0.000 3.843 319 L HA -0.223 4.117 4.340 0.001 0.000 0.411 319 L C 0.474 177.144 176.870 -0.333 0.000 1.205 319 L CA 0.836 55.452 54.840 -0.374 0.000 0.945 319 L CB -1.667 39.970 42.059 -0.703 0.000 1.929 319 L HN 0.656 nan 8.230 nan 0.000 0.934 320 E N 0.035 120.095 120.200 -0.234 0.000 2.392 320 E HA 0.090 4.440 4.350 0.001 0.000 0.307 320 E C 0.195 176.655 176.600 -0.233 0.000 1.505 320 E CA -0.449 55.816 56.400 -0.224 0.000 1.716 320 E CB -0.126 29.473 29.700 -0.168 0.000 1.450 320 E HN 0.349 nan 8.360 nan 0.000 0.484 321 D N 1.162 121.386 120.400 -0.294 0.000 2.531 321 D HA -0.003 4.637 4.640 0.001 0.000 0.239 321 D C -0.263 175.672 176.300 -0.607 0.000 1.144 321 D CA 0.590 54.331 54.000 -0.432 0.000 0.869 321 D CB 0.520 40.998 40.800 -0.538 0.000 1.160 321 D HN 0.232 nan 8.370 nan 0.000 0.484 322 I N 3.670 123.905 120.570 -0.559 0.000 2.328 322 I HA 0.171 4.341 4.170 0.001 0.000 0.287 322 I C -0.374 175.415 176.117 -0.546 0.000 1.012 322 I CA -0.833 60.233 61.300 -0.389 0.000 1.195 322 I CB 0.505 38.404 38.000 -0.169 0.000 1.350 322 I HN 0.216 nan 8.210 nan 0.000 0.464 323 Y N 4.219 124.477 120.300 -0.069 0.000 2.309 323 Y HA 0.309 4.859 4.550 0.001 0.000 0.327 323 Y C 1.353 177.275 175.900 0.036 0.000 1.172 323 Y CA -0.535 57.568 58.100 0.005 0.000 1.280 323 Y CB 0.986 39.505 38.460 0.098 0.000 1.234 323 Y HN 0.579 nan 8.280 nan 0.000 0.512 324 T N -0.983 113.740 114.554 0.280 0.000 2.862 324 T HA 0.144 4.494 4.350 0.001 0.000 0.276 324 T C 0.761 175.641 174.700 0.299 0.000 0.974 324 T CA -0.529 61.718 62.100 0.245 0.000 0.966 324 T CB 0.542 69.569 68.868 0.264 0.000 1.072 324 T HN 0.571 nan 8.240 nan 0.000 0.538 325 F N 1.764 121.792 119.950 0.131 0.000 2.146 325 F HA -0.015 4.512 4.527 0.001 0.000 0.298 325 F C 2.478 178.394 175.800 0.193 0.000 1.096 325 F CA 1.853 59.929 58.000 0.127 0.000 1.275 325 F CB -0.646 38.396 39.000 0.070 0.000 1.008 325 F HN 0.871 nan 8.300 nan 0.000 0.480 326 E N -0.491 119.726 120.200 0.029 0.000 2.160 326 E HA -0.247 4.104 4.350 0.001 0.000 0.195 326 E C 1.555 178.267 176.600 0.187 0.000 0.991 326 E CA 1.579 57.995 56.400 0.027 0.000 0.810 326 E CB -0.772 29.078 29.700 0.250 0.000 0.742 326 E HN 0.377 nan 8.360 nan 0.000 0.466 327 D N 1.613 122.214 120.400 0.336 0.000 2.117 327 D HA -0.134 4.506 4.640 0.001 0.000 0.197 327 D C 2.081 178.457 176.300 0.127 0.000 0.987 327 D CA 1.753 55.998 54.000 0.408 0.000 0.829 327 D CB -0.408 40.733 40.800 0.568 0.000 0.961 327 D HN 0.372 nan 8.370 nan 0.000 0.460 328 A N 0.729 123.563 122.820 0.023 0.000 1.972 328 A HA -0.117 4.203 4.320 0.001 0.000 0.219 328 A C 2.381 179.880 177.584 -0.143 0.000 1.169 328 A CA 0.831 52.822 52.037 -0.076 0.000 0.635 328 A CB -0.702 18.281 19.000 -0.028 0.000 0.810 328 A HN 0.207 nan 8.150 nan 0.000 0.446 329 L N -1.300 119.801 121.223 -0.204 0.000 2.093 329 L HA -0.139 4.201 4.340 0.001 0.000 0.208 329 L C 2.540 179.374 176.870 -0.060 0.000 1.085 329 L CA 1.033 55.790 54.840 -0.137 0.000 0.755 329 L CB -0.429 41.498 42.059 -0.221 0.000 0.904 329 L HN 0.468 nan 8.230 nan 0.000 0.435 330 L N -0.653 120.513 121.223 -0.095 0.000 2.072 330 L HA -0.107 4.233 4.340 0.001 0.000 0.205 330 L C 2.363 179.229 176.870 -0.007 0.000 1.079 330 L CA 1.471 56.224 54.840 -0.146 0.000 0.752 330 L CB -0.321 41.516 42.059 -0.370 0.000 0.906 330 L HN -0.118 nan 8.230 nan 0.000 0.436 331 V N 0.275 120.219 119.914 0.050 0.000 2.332 331 V HA -0.258 3.863 4.120 0.001 0.000 0.248 331 V C 2.598 178.750 176.094 0.097 0.000 1.055 331 V CA 1.877 64.279 62.300 0.171 0.000 1.038 331 V CB -1.621 30.252 31.823 0.082 0.000 0.651 331 V HN 0.648 nan 8.190 nan 0.000 0.450 332 G N -0.591 108.182 108.800 -0.044 0.000 2.422 332 G HA2 -0.205 3.756 3.960 0.001 0.000 0.218 332 G HA3 -0.205 3.756 3.960 0.001 0.000 0.218 332 G C 1.590 176.637 174.900 0.245 0.000 1.146 332 G CA 0.819 45.901 45.100 -0.031 0.000 0.769 332 G HN 0.480 nan 8.290 nan 0.000 0.547 333 L N -0.275 121.028 121.223 0.133 0.000 2.141 333 L HA 0.064 4.404 4.340 0.001 0.000 0.209 333 L C 3.012 179.877 176.870 -0.008 0.000 1.094 333 L CA 0.703 55.588 54.840 0.075 0.000 0.763 333 L CB -0.192 41.867 42.059 -0.000 0.000 0.908 333 L HN 0.226 nan 8.230 nan 0.000 0.437 334 M N -1.047 118.522 119.600 -0.051 0.000 2.200 334 M HA -0.169 4.311 4.480 0.001 0.000 0.265 334 M C 2.181 178.227 176.300 -0.424 0.000 1.066 334 M CA 1.567 56.741 55.300 -0.210 0.000 1.127 334 M CB -0.212 32.296 32.600 -0.153 0.000 1.379 334 M HN 0.200 nan 8.290 nan 0.000 0.420 335 L N 0.058 121.086 121.223 -0.324 0.000 2.027 335 L HA -0.192 4.149 4.340 0.001 0.000 0.206 335 L C 2.334 179.082 176.870 -0.203 0.000 1.074 335 L CA 1.276 55.928 54.840 -0.313 0.000 0.745 335 L CB -0.548 41.444 42.059 -0.112 0.000 0.898 335 L HN 0.232 nan 8.230 nan 0.000 0.433 336 I N -0.554 119.975 120.570 -0.070 0.000 2.194 336 I HA -0.362 3.808 4.170 0.001 0.000 0.246 336 I C 2.470 178.545 176.117 -0.071 0.000 1.093 336 I CA 1.728 63.002 61.300 -0.043 0.000 1.355 336 I CB -0.461 37.568 38.000 0.048 0.000 1.046 336 I HN 0.309 nan 8.210 nan 0.000 0.413 337 T N 0.990 115.495 114.554 -0.082 0.000 2.777 337 T HA -0.106 4.244 4.350 0.001 0.000 0.266 337 T C 1.895 176.576 174.700 -0.031 0.000 1.040 337 T CA 1.177 63.257 62.100 -0.032 0.000 1.141 337 T CB -0.255 68.590 68.868 -0.037 0.000 0.868 337 T HN 0.234 nan 8.240 nan 0.000 0.444 338 L N 0.198 121.290 121.223 -0.218 0.000 2.046 338 L HA -0.055 4.285 4.340 0.001 0.000 0.208 338 L C 2.649 179.427 176.870 -0.153 0.000 1.077 338 L CA 1.261 55.950 54.840 -0.252 0.000 0.747 338 L CB -0.536 41.224 42.059 -0.498 0.000 0.896 338 L HN 0.283 nan 8.230 nan 0.000 0.432 339 M N -0.621 118.877 119.600 -0.170 0.000 2.159 339 M HA -0.218 4.262 4.480 0.001 0.000 0.263 339 M C 2.153 178.387 176.300 -0.110 0.000 1.063 339 M CA 1.670 56.888 55.300 -0.137 0.000 1.110 339 M CB -0.239 32.282 32.600 -0.132 0.000 1.374 339 M HN 0.037 nan 8.290 nan 0.000 0.411 340 K N -0.722 119.603 120.400 -0.125 0.000 2.360 340 K HA -0.101 4.219 4.320 0.001 0.000 0.201 340 K C 0.701 177.060 176.600 -0.401 0.000 1.046 340 K CA 0.776 56.916 56.287 -0.244 0.000 0.945 340 K CB 0.010 32.345 32.500 -0.275 0.000 0.750 340 K HN 0.434 nan 8.250 nan 0.000 0.464 341 H N -1.571 117.467 119.070 -0.054 0.000 2.467 341 H HA 0.258 4.815 4.556 0.001 0.000 0.275 341 H C 0.724 176.039 175.328 -0.022 0.000 1.131 341 H CA 0.034 56.068 56.048 -0.024 0.000 0.989 341 H CB 0.889 30.643 29.762 -0.013 0.000 1.696 341 H HN 0.119 nan 8.280 nan 0.000 0.574 342 A N 1.062 123.889 122.820 0.012 0.000 2.172 342 A HA -0.148 4.172 4.320 0.001 0.000 0.216 342 A C 2.010 179.607 177.584 0.023 0.000 1.154 342 A CA 1.223 53.252 52.037 -0.013 0.000 0.701 342 A CB -0.081 18.885 19.000 -0.057 0.000 0.789 342 A HN 0.417 nan 8.150 nan 0.000 0.465 343 D N -0.690 119.745 120.400 0.058 0.000 2.183 343 D HA -0.140 4.500 4.640 0.001 0.000 0.203 343 D C 1.672 178.090 176.300 0.197 0.000 0.969 343 D CA 0.895 54.954 54.000 0.100 0.000 0.842 343 D CB -0.211 40.645 40.800 0.094 0.000 0.957 343 D HN 0.330 nan 8.370 nan 0.000 0.484 344 R N -0.160 120.467 120.500 0.212 0.000 2.310 344 R HA 0.350 4.690 4.340 0.001 0.000 0.199 344 R C 0.764 177.231 176.300 0.278 0.000 0.891 344 R CA -0.169 56.112 56.100 0.302 0.000 1.060 344 R CB 0.518 30.936 30.300 0.197 0.000 1.188 344 R HN 0.233 nan 8.270 nan 0.000 0.607 345 I N 2.945 123.617 120.570 0.171 0.000 2.322 345 I HA 0.098 4.268 4.170 0.001 0.000 0.292 345 I C 0.943 177.095 176.117 0.057 0.000 1.060 345 I CA 0.128 61.501 61.300 0.123 0.000 1.309 345 I CB 0.743 38.788 38.000 0.076 0.000 1.415 345 I HN -0.237 nan 8.210 nan 0.000 0.492 346 K N 6.299 126.748 120.400 0.081 0.000 2.380 346 K HA 0.463 4.783 4.320 0.001 0.000 0.198 346 K C 0.053 176.612 176.600 -0.069 0.000 1.070 346 K CA 0.347 56.638 56.287 0.006 0.000 1.040 346 K CB 1.248 33.787 32.500 0.064 0.000 0.903 346 K HN 0.497 nan 8.250 nan 0.000 0.549 347 I N 0.305 120.822 120.570 -0.089 0.000 2.722 347 I HA 0.537 4.707 4.170 0.001 0.000 0.295 347 I C -1.211 174.894 176.117 -0.020 0.000 1.161 347 I CA -1.048 60.178 61.300 -0.123 0.000 1.032 347 I CB 2.465 40.297 38.000 -0.281 0.000 1.244 347 I HN -0.114 nan 8.210 nan 0.000 0.421 348 A N 3.291 126.133 122.820 0.036 0.000 2.574 348 A HA 0.607 4.927 4.320 0.001 0.000 0.298 348 A C -0.833 176.923 177.584 0.286 0.000 0.987 348 A CA -0.435 51.719 52.037 0.194 0.000 0.678 348 A CB 1.136 20.245 19.000 0.183 0.000 1.296 348 A HN 0.947 nan 8.150 nan 0.000 0.420 349 C N 0.585 120.134 119.300 0.415 0.000 4.153 349 C HA 0.062 4.522 4.460 0.001 0.000 0.320 349 C C -0.489 174.533 174.990 0.054 0.000 0.959 349 C CA 0.183 59.354 59.018 0.255 0.000 3.294 349 C CB -2.105 25.730 27.740 0.158 0.000 1.928 349 C HN 1.697 nan 8.230 nan 0.000 0.613 350 L N 1.551 122.603 121.223 -0.285 0.000 2.265 350 L HA 0.785 5.126 4.340 0.001 0.000 0.288 350 L C 0.549 177.224 176.870 -0.325 0.000 1.058 350 L CA 1.404 55.775 54.840 -0.781 0.000 0.809 350 L CB 1.258 42.475 42.059 -1.404 0.000 1.179 350 L HN 1.297 nan 8.230 nan 0.000 0.429 351 A N 3.242 125.986 122.820 -0.126 0.000 3.952 351 A HA -0.078 4.242 4.320 0.001 0.000 0.215 351 A C -0.127 177.381 177.584 -0.126 0.000 1.243 351 A CA 0.356 52.378 52.037 -0.025 0.000 0.859 351 A CB -2.178 16.742 19.000 -0.134 0.000 0.970 351 A HN 0.798 nan 8.150 nan 0.000 0.538 352 Q N -1.513 118.145 119.800 -0.236 0.000 2.814 352 Q HA 0.708 5.048 4.340 0.001 0.000 0.283 352 Q C 0.950 176.762 176.000 -0.313 0.000 1.071 352 Q CA -0.764 54.857 55.803 -0.303 0.000 0.849 352 Q CB 0.566 29.005 28.738 -0.500 0.000 1.437 352 Q HN 0.647 nan 8.270 nan 0.000 0.492 353 L N 0.199 121.250 121.223 -0.286 0.000 2.127 353 L HA 0.179 4.519 4.340 0.001 0.000 0.203 353 L C 0.047 176.784 176.870 -0.222 0.000 1.080 353 L CA 1.539 56.239 54.840 -0.233 0.000 0.768 353 L CB 0.594 42.591 42.059 -0.103 0.000 0.924 353 L HN 0.428 nan 8.230 nan 0.000 0.444 354 I N 0.436 120.856 120.570 -0.251 0.000 2.466 354 I HA 0.295 4.465 4.170 0.001 0.000 0.289 354 I C 0.525 176.464 176.117 -0.296 0.000 1.026 354 I CA -0.421 60.729 61.300 -0.250 0.000 1.078 354 I CB 1.156 39.012 38.000 -0.239 0.000 1.249 354 I HN 0.192 nan 8.210 nan 0.000 0.429 355 N N 2.935 121.460 118.700 -0.291 0.000 2.502 355 N HA -0.204 4.537 4.740 0.001 0.000 0.217 355 N C 0.505 175.831 175.510 -0.306 0.000 0.320 355 N CA 1.650 54.524 53.050 -0.294 0.000 4.005 355 N CB -0.919 37.409 38.487 -0.266 0.000 0.857 355 N HN 0.432 nan 8.380 nan 0.000 0.254 356 V N 4.852 124.552 119.914 -0.357 0.000 2.409 356 V HA 0.049 4.169 4.120 0.001 0.000 0.270 356 V C 1.350 177.208 176.094 -0.393 0.000 1.019 356 V CA 0.736 62.776 62.300 -0.433 0.000 1.066 356 V CB -1.167 30.335 31.823 -0.535 0.000 1.021 356 V HN 0.445 nan 8.190 nan 0.000 0.476 357 I N 2.788 123.146 120.570 -0.353 0.000 3.775 357 I HA -0.212 3.958 4.170 0.001 0.000 0.126 357 I C 0.161 176.262 176.117 -0.028 0.000 1.037 357 I CA 0.777 61.985 61.300 -0.154 0.000 2.738 357 I CB -1.309 36.526 38.000 -0.276 0.000 1.374 357 I HN 0.623 nan 8.210 nan 0.000 0.342 358 A N 5.103 127.928 122.820 0.008 0.000 2.454 358 A HA 0.919 5.240 4.320 0.001 0.000 0.302 358 A C -1.747 175.768 177.584 -0.115 0.000 1.079 358 A CA -1.235 50.717 52.037 -0.142 0.000 0.731 358 A CB 1.548 20.407 19.000 -0.235 0.000 1.299 358 A HN 0.322 nan 8.150 nan 0.000 0.413 359 P HA 0.088 nan 4.420 nan 0.000 0.229 359 P C 0.007 177.265 177.300 -0.070 0.000 1.160 359 P CA 0.950 63.957 63.100 -0.155 0.000 0.777 359 P CB 0.134 31.658 31.700 -0.293 0.000 0.814 360 I N -0.298 120.173 120.570 -0.165 0.000 2.474 360 I HA 0.318 4.488 4.170 0.001 0.000 0.294 360 I C -0.472 175.400 176.117 -0.407 0.000 1.005 360 I CA -1.102 60.059 61.300 -0.232 0.000 1.113 360 I CB 2.749 40.686 38.000 -0.104 0.000 1.289 360 I HN -0.385 nan 8.210 nan 0.000 0.436 361 V N 3.415 122.933 119.914 -0.661 0.000 2.709 361 V HA 0.500 4.620 4.120 0.001 0.000 0.308 361 V C -0.159 175.588 176.094 -0.577 0.000 1.062 361 V CA -0.611 61.233 62.300 -0.760 0.000 0.901 361 V CB 2.293 33.324 31.823 -1.320 0.000 1.003 361 V HN 0.845 nan 8.190 nan 0.000 0.425 362 T N -0.444 113.931 114.554 -0.298 0.000 2.794 362 T HA 0.480 4.831 4.350 0.001 0.000 0.280 362 T C 0.612 175.292 174.700 -0.034 0.000 0.987 362 T CA -0.445 61.582 62.100 -0.122 0.000 0.993 362 T CB 2.249 71.066 68.868 -0.085 0.000 0.939 362 T HN 0.553 nan 8.240 nan 0.000 0.449 363 E N 2.211 122.464 120.200 0.088 0.000 2.023 363 E HA -0.053 4.297 4.350 0.001 0.000 0.196 363 E C 0.583 177.216 176.600 0.056 0.000 1.003 363 E CA 1.413 57.900 56.400 0.144 0.000 0.809 363 E CB 0.102 29.897 29.700 0.159 0.000 0.755 363 E HN 0.775 nan 8.360 nan 0.000 0.449 364 R N -1.165 119.350 120.500 0.025 0.000 5.279 364 R HA -0.047 4.293 4.340 0.001 0.000 0.295 364 R C -1.249 175.052 176.300 0.002 0.000 0.806 364 R CA 0.631 56.733 56.100 0.003 0.000 1.394 364 R CB -1.106 29.195 30.300 0.002 0.000 1.345 364 R HN 0.523 nan 8.270 nan 0.000 0.627 365 N N 1.713 120.411 118.700 -0.004 0.000 2.701 365 N HA -0.248 4.492 4.740 0.001 0.000 0.252 365 N C -0.097 175.411 175.510 -0.003 0.000 1.002 365 N CA 1.036 54.084 53.050 -0.004 0.000 0.758 365 N CB -0.812 37.674 38.487 -0.002 0.000 0.937 365 N HN 1.038 nan 8.380 nan 0.000 0.538 366 G N -1.314 107.486 108.800 -0.001 0.000 3.363 366 G HA2 0.471 4.431 3.960 0.001 0.000 0.685 366 G HA3 0.471 4.431 3.960 0.001 0.000 0.685 366 G C 0.229 175.128 174.900 -0.001 0.000 1.199 366 G CA 0.201 45.303 45.100 0.003 0.000 0.946 366 G HN 1.705 nan 8.290 nan 0.000 0.558 367 G N 0.339 109.143 108.800 0.007 0.000 3.168 367 G HA2 0.462 4.422 3.960 0.001 0.000 0.268 367 G HA3 0.462 4.422 3.960 0.001 0.000 0.268 367 G C 0.755 175.680 174.900 0.042 0.000 0.800 367 G CA 1.202 46.316 45.100 0.023 0.000 0.765 367 G HN 3.042 nan 8.290 nan 0.000 0.368 368 A N 0.838 123.701 122.820 0.071 0.000 1.908 368 A HA 0.720 5.040 4.320 0.001 0.000 0.543 368 A C 0.283 177.964 177.584 0.162 0.000 0.147 368 A CA 0.977 53.060 52.037 0.077 0.000 0.244 368 A CB -0.954 18.073 19.000 0.045 0.000 3.093 368 A HN 3.175 nan 8.150 nan 0.000 0.473 369 A N 2.807 125.785 122.820 0.262 0.000 1.481 369 A HA 0.555 4.875 4.320 0.001 0.000 0.235 369 A C -0.876 176.804 177.584 0.159 0.000 0.954 369 A CA 0.189 52.297 52.037 0.118 0.000 0.760 369 A CB -0.237 18.785 19.000 0.036 0.000 0.729 369 A HN 2.339 nan 8.150 nan 0.000 0.325 370 W N 0.990 122.242 121.300 -0.080 0.000 3.039 370 W HA 0.794 5.454 4.660 0.000 0.000 0.354 370 W C -0.873 175.549 176.519 -0.162 0.000 1.206 370 W CA -1.144 56.133 57.345 -0.112 0.000 1.134 370 W CB 0.690 30.102 29.460 -0.080 0.000 1.493 370 W HN 0.669 nan 8.180 nan 0.000 0.591 371 R N 1.895 122.412 120.500 0.028 0.000 2.294 371 R HA 0.255 4.595 4.340 0.001 0.000 0.319 371 R C 0.398 176.736 176.300 0.063 0.000 0.984 371 R CA -0.820 55.126 56.100 -0.256 0.000 0.861 371 R CB 2.070 31.920 30.300 -0.751 0.000 1.104 371 R HN 0.304 nan 8.270 nan 0.000 0.451 372 Q N 0.700 120.487 119.800 -0.022 0.000 2.443 372 Q HA 0.011 4.351 4.340 0.001 0.000 0.232 372 Q C 1.371 177.470 176.000 0.165 0.000 1.026 372 Q CA 0.364 56.260 55.803 0.155 0.000 0.924 372 Q CB 1.227 30.028 28.738 0.106 0.000 1.256 372 Q HN 0.769 nan 8.270 nan 0.000 0.519 373 T N -1.931 112.765 114.554 0.236 0.000 2.737 373 T HA -0.197 4.153 4.350 0.001 0.000 0.269 373 T C 1.773 176.553 174.700 0.133 0.000 1.040 373 T CA 1.909 64.146 62.100 0.228 0.000 1.142 373 T CB -0.513 68.509 68.868 0.257 0.000 0.861 373 T HN 0.702 nan 8.240 nan 0.000 0.456 374 I N -2.036 118.538 120.570 0.006 0.000 2.756 374 I HA 0.116 4.287 4.170 0.001 0.000 0.262 374 I C 2.226 178.278 176.117 -0.108 0.000 1.225 374 I CA 0.672 61.893 61.300 -0.133 0.000 1.472 374 I CB -0.911 36.848 38.000 -0.401 0.000 1.094 374 I HN 0.071 nan 8.210 nan 0.000 0.454 375 F N 2.020 121.815 119.950 -0.259 0.000 2.091 375 F HA -0.276 4.251 4.527 0.001 0.000 0.299 375 F C 2.119 177.740 175.800 -0.299 0.000 1.103 375 F CA 1.888 59.671 58.000 -0.361 0.000 1.228 375 F CB -0.410 38.257 39.000 -0.554 0.000 0.984 375 F HN 0.002 nan 8.300 nan 0.000 0.477 376 Y N -0.183 120.225 120.300 0.181 0.000 2.184 376 Y HA -0.005 4.546 4.550 0.001 0.000 0.290 376 Y C -0.406 175.323 175.900 -0.285 0.000 1.129 376 Y CA 0.751 58.828 58.100 -0.039 0.000 1.144 376 Y CB -2.468 36.013 38.460 0.035 0.000 0.995 376 Y HN 0.075 nan 8.280 nan 0.000 0.513 377 P HA -0.232 nan 4.420 nan 0.000 0.216 377 P C 1.544 178.690 177.300 -0.257 0.000 1.150 377 P CA 1.639 64.281 63.100 -0.764 0.000 0.843 377 P CB -0.250 30.919 31.700 -0.885 0.000 0.787 378 F N -0.719 119.080 119.950 -0.252 0.000 2.084 378 F HA -0.135 4.393 4.527 0.001 0.000 0.296 378 F C 2.458 178.146 175.800 -0.188 0.000 1.111 378 F CA 1.480 59.379 58.000 -0.167 0.000 1.224 378 F CB -0.677 38.176 39.000 -0.244 0.000 0.991 378 F HN -0.240 nan 8.300 nan 0.000 0.471 379 M N -0.339 119.237 119.600 -0.040 0.000 2.082 379 M HA -0.306 4.175 4.480 0.001 0.000 0.258 379 M C 2.379 178.673 176.300 -0.010 0.000 1.069 379 M CA 1.988 57.227 55.300 -0.101 0.000 1.102 379 M CB -0.711 31.844 32.600 -0.075 0.000 1.336 379 M HN 0.236 nan 8.290 nan 0.000 0.404 380 H N 0.100 119.324 119.070 0.257 0.000 2.289 380 H HA -0.112 4.445 4.556 0.001 0.000 0.296 380 H C 2.185 177.775 175.328 0.437 0.000 1.091 380 H CA 1.963 58.330 56.048 0.530 0.000 1.274 380 H CB -1.048 29.264 29.762 0.916 0.000 1.364 380 H HN 0.561 nan 8.280 nan 0.000 0.490 381 A N 0.117 123.100 122.820 0.270 0.000 1.865 381 A HA -0.209 4.111 4.320 0.001 0.000 0.217 381 A C 2.788 179.870 177.584 -0.838 0.000 1.191 381 A CA 2.288 54.158 52.037 -0.278 0.000 0.623 381 A CB -0.982 17.816 19.000 -0.337 0.000 0.826 381 A HN 0.422 nan 8.150 nan 0.000 0.444 382 S N -0.951 114.092 115.700 -1.095 0.000 2.402 382 S HA -0.158 4.312 4.470 0.001 0.000 0.229 382 S C 2.060 176.286 174.600 -0.623 0.000 1.021 382 S CA 1.890 59.324 58.200 -1.277 0.000 0.974 382 S CB -0.264 62.473 63.200 -0.773 0.000 0.800 382 S HN 0.619 nan 8.310 nan 0.000 0.484 383 K N -0.820 119.325 120.400 -0.425 0.000 2.021 383 K HA -0.015 4.306 4.320 0.001 0.000 0.205 383 K C 1.397 177.722 176.600 -0.459 0.000 1.047 383 K CA 1.492 57.487 56.287 -0.486 0.000 0.943 383 K CB -0.223 31.855 32.500 -0.704 0.000 0.725 383 K HN 0.484 nan 8.250 nan 0.000 0.439 384 Y N -0.846 119.505 120.300 0.084 0.000 2.497 384 Y HA 0.280 4.830 4.550 0.001 0.000 0.265 384 Y C 1.631 177.645 175.900 0.189 0.000 1.111 384 Y CA 0.137 58.306 58.100 0.114 0.000 1.288 384 Y CB 0.264 38.766 38.460 0.069 0.000 1.082 384 Y HN 0.108 nan 8.280 nan 0.000 0.536 385 G N 1.552 110.528 108.800 0.294 0.000 3.452 385 G HA2 0.101 4.061 3.960 0.001 0.000 0.258 385 G HA3 0.101 4.061 3.960 0.001 0.000 0.258 385 G C 0.210 175.239 174.900 0.215 0.000 1.305 385 G CA -0.362 44.896 45.100 0.263 0.000 1.514 385 G HN -0.057 nan 8.290 nan 0.000 0.593 386 R N 0.297 120.882 120.500 0.141 0.000 2.387 386 R HA 0.706 5.047 4.340 0.001 0.000 0.314 386 R C 0.377 176.711 176.300 0.056 0.000 0.958 386 R CA 0.222 56.385 56.100 0.103 0.000 0.846 386 R CB 1.620 31.951 30.300 0.051 0.000 1.147 386 R HN 0.348 nan 8.270 nan 0.000 0.447 387 G N 2.269 111.090 108.800 0.034 0.000 2.384 387 G HA2 0.045 4.005 3.960 0.001 0.000 0.113 387 G HA3 0.045 4.005 3.960 0.001 0.000 0.113 387 G C -1.364 173.535 174.900 -0.001 0.000 1.224 387 G CA -0.853 44.236 45.100 -0.019 0.000 1.126 387 G HN 0.371 nan 8.290 nan 0.000 0.461 388 I N 1.399 121.977 120.570 0.012 0.000 2.410 388 I HA 0.406 4.577 4.170 0.001 0.000 0.286 388 I C 0.080 176.240 176.117 0.073 0.000 1.009 388 I CA -0.942 60.386 61.300 0.046 0.000 1.111 388 I CB 2.114 40.158 38.000 0.074 0.000 1.262 388 I HN 0.253 nan 8.210 nan 0.000 0.443 389 V N 7.046 126.981 119.914 0.034 0.000 2.400 389 V HA 0.021 4.141 4.120 0.001 0.000 0.263 389 V C 0.592 176.674 176.094 -0.020 0.000 1.026 389 V CA -0.180 62.125 62.300 0.009 0.000 1.077 389 V CB -0.421 31.385 31.823 -0.029 0.000 1.054 389 V HN 0.368 nan 8.190 nan 0.000 0.477 390 L N 3.935 125.151 121.223 -0.012 0.000 2.472 390 L HA 0.254 4.595 4.340 0.001 0.000 0.260 390 L C 0.615 177.363 176.870 -0.203 0.000 1.209 390 L CA 0.341 55.132 54.840 -0.083 0.000 0.817 390 L CB 0.009 42.045 42.059 -0.037 0.000 1.106 390 L HN 0.585 nan 8.230 nan 0.000 0.479 391 Q N 3.170 122.714 119.800 -0.428 0.000 2.294 391 Q HA 0.251 4.591 4.340 0.001 0.000 0.257 391 Q C -2.207 173.593 176.000 -0.332 0.000 0.955 391 Q CA -1.556 53.901 55.803 -0.576 0.000 0.936 391 Q CB 1.171 29.042 28.738 -1.445 0.000 1.188 391 Q HN 0.286 nan 8.270 nan 0.000 0.420 392 P HA 0.024 nan 4.420 nan 0.000 0.281 392 P C 0.374 177.650 177.300 -0.040 0.000 1.286 392 P CA -0.049 63.000 63.100 -0.085 0.000 0.772 392 P CB 1.332 32.994 31.700 -0.063 0.000 0.862 393 V N 5.257 125.175 119.914 0.006 0.000 2.278 393 V HA 0.133 4.253 4.120 0.001 0.000 0.238 393 V C 1.270 177.386 176.094 0.036 0.000 1.039 393 V CA 1.926 64.257 62.300 0.052 0.000 1.017 393 V CB -1.072 30.806 31.823 0.091 0.000 0.657 393 V HN 0.711 nan 8.190 nan 0.000 0.462 394 I N 0.547 121.134 120.570 0.029 0.000 8.263 394 I HA -0.157 4.013 4.170 0.001 0.000 0.126 394 I C -0.209 175.927 176.117 0.030 0.000 1.853 394 I CA 1.006 62.322 61.300 0.026 0.000 2.038 394 I CB -2.270 nan 38.000 nan 0.000 3.798 394 I HN 0.664 nan 8.210 nan 0.000 0.169 395 N N 3.675 122.393 118.700 0.030 0.000 2.818 395 N HA 0.516 5.256 4.740 0.001 0.000 0.301 395 N C -0.188 175.341 175.510 0.033 0.000 1.821 395 N CA 0.626 53.694 53.050 0.031 0.000 0.930 395 N CB 1.233 39.737 38.487 0.028 0.000 1.263 395 N HN 1.381 nan 8.380 nan 0.000 0.487 396 S N 1.333 117.055 115.700 0.037 0.000 2.565 396 S HA 0.394 4.864 4.470 0.001 0.000 0.276 396 S C -2.176 172.454 174.600 0.050 0.000 1.326 396 S CA -1.089 57.138 58.200 0.045 0.000 1.045 396 S CB 0.355 63.586 63.200 0.052 0.000 0.918 396 S HN 0.331 nan 8.310 nan 0.000 0.505 397 P HA 0.219 nan 4.420 nan 0.000 0.270 397 P C -0.895 176.457 177.300 0.086 0.000 1.223 397 P CA -0.239 62.898 63.100 0.062 0.000 0.785 397 P CB 0.365 32.100 31.700 0.059 0.000 0.923 398 L N 1.684 122.956 121.223 0.082 0.000 2.330 398 L HA 0.571 4.912 4.340 0.001 0.000 0.271 398 L C 0.533 177.488 176.870 0.141 0.000 1.013 398 L CA -0.896 53.996 54.840 0.087 0.000 0.816 398 L CB 1.402 43.480 42.059 0.032 0.000 1.287 398 L HN 0.663 nan 8.230 nan 0.000 0.435 399 H N -2.188 116.903 119.070 0.035 0.000 2.928 399 H HA 0.590 5.147 4.556 0.001 0.000 0.371 399 H C -1.801 173.552 175.328 0.041 0.000 1.186 399 H CA -1.050 55.019 56.048 0.035 0.000 1.134 399 H CB 1.758 31.546 29.762 0.043 0.000 1.824 399 H HN 0.320 nan 8.280 nan 0.000 0.554 400 D N 1.002 121.413 120.400 0.018 0.000 2.181 400 D HA 0.330 4.970 4.640 0.001 0.000 0.248 400 D C 0.241 176.592 176.300 0.084 0.000 1.020 400 D CA -0.261 53.726 54.000 -0.023 0.000 0.891 400 D CB 2.040 42.852 40.800 0.020 0.000 1.187 400 D HN 0.793 nan 8.370 nan 0.000 0.443 401 T N -2.993 111.599 114.554 0.063 0.000 2.841 401 T HA 0.363 4.714 4.350 0.001 0.000 0.276 401 T C 1.370 176.134 174.700 0.107 0.000 1.003 401 T CA -0.338 61.840 62.100 0.130 0.000 0.995 401 T CB 0.859 69.814 68.868 0.144 0.000 1.260 401 T HN 0.182 nan 8.240 nan 0.000 0.581 402 S N 0.620 116.388 115.700 0.113 0.000 2.359 402 S HA -0.092 4.378 4.470 0.001 0.000 0.224 402 S C 1.519 176.169 174.600 0.083 0.000 1.035 402 S CA 0.857 59.110 58.200 0.088 0.000 1.018 402 S CB -0.583 62.667 63.200 0.084 0.000 0.876 402 S HN 0.771 nan 8.310 nan 0.000 0.448 403 K N -0.179 120.301 120.400 0.133 0.000 2.402 403 K HA 0.297 4.617 4.320 0.001 0.000 0.203 403 K C -0.508 176.070 176.600 -0.036 0.000 1.077 403 K CA 0.004 56.334 56.287 0.072 0.000 1.051 403 K CB 0.488 33.041 32.500 0.087 0.000 0.907 403 K HN 0.408 nan 8.250 nan 0.000 0.554 404 H N 0.409 119.477 119.070 -0.005 0.000 2.621 404 H HA 0.349 4.905 4.556 0.001 0.000 0.360 404 H C -0.787 174.514 175.328 -0.044 0.000 1.163 404 H CA -0.538 55.495 56.048 -0.025 0.000 1.194 404 H CB 1.574 31.311 29.762 -0.042 0.000 1.649 404 H HN -0.103 nan 8.280 nan 0.000 0.532 405 E N 1.019 121.250 120.200 0.051 0.000 2.238 405 E HA 0.165 4.515 4.350 0.001 0.000 0.267 405 E C -0.813 175.773 176.600 -0.023 0.000 0.887 405 E CA -0.702 55.699 56.400 0.001 0.000 0.769 405 E CB 1.646 31.344 29.700 -0.003 0.000 1.187 405 E HN 0.651 nan 8.360 nan 0.000 0.416 406 D N 0.886 121.253 120.400 -0.055 0.000 2.697 406 D HA -0.138 4.503 4.640 0.001 0.000 0.238 406 D C -0.487 175.761 176.300 -0.087 0.000 1.152 406 D CA 0.570 54.535 54.000 -0.057 0.000 0.666 406 D CB -1.133 39.658 40.800 -0.014 0.000 1.037 406 D HN 0.057 nan 8.370 nan 0.000 0.423 407 V N 0.956 120.735 119.914 -0.225 0.000 2.583 407 V HA 0.227 4.348 4.120 0.001 0.000 0.287 407 V C 1.415 177.440 176.094 -0.115 0.000 1.051 407 V CA -0.197 61.958 62.300 -0.241 0.000 1.010 407 V CB 1.576 33.114 31.823 -0.475 0.000 0.988 407 V HN 0.388 nan 8.190 nan 0.000 0.478 408 T N 0.154 114.717 114.554 0.016 0.000 2.834 408 T HA 0.112 4.463 4.350 0.001 0.000 0.298 408 T C 0.647 175.459 174.700 0.187 0.000 0.966 408 T CA -0.568 61.586 62.100 0.090 0.000 1.141 408 T CB 0.713 69.618 68.868 0.062 0.000 0.905 408 T HN 0.627 nan 8.240 nan 0.000 0.535 409 D N 1.618 122.147 120.400 0.215 0.000 2.123 409 D HA 0.016 4.656 4.640 0.001 0.000 0.196 409 D C 0.471 176.831 176.300 0.100 0.000 0.992 409 D CA 1.064 55.166 54.000 0.169 0.000 0.833 409 D CB -0.100 40.768 40.800 0.113 0.000 0.954 409 D HN 0.516 nan 8.370 nan 0.000 0.455 410 I N -0.032 120.587 120.570 0.082 0.000 2.460 410 I HA 0.254 4.424 4.170 0.001 0.000 0.298 410 I C -0.597 175.552 176.117 0.053 0.000 0.989 410 I CA -0.643 60.692 61.300 0.059 0.000 1.173 410 I CB 2.022 40.048 38.000 0.043 0.000 1.338 410 I HN -0.313 nan 8.210 nan 0.000 0.456 411 E N 3.945 124.173 120.200 0.047 0.000 2.260 411 E HA 0.673 5.024 4.350 0.001 0.000 0.266 411 E C -1.579 175.038 176.600 0.029 0.000 0.887 411 E CA -0.299 56.124 56.400 0.039 0.000 0.777 411 E CB 1.508 31.235 29.700 0.045 0.000 1.205 411 E HN 0.389 nan 8.360 nan 0.000 0.414 412 S N 2.907 118.617 115.700 0.016 0.000 2.536 412 S HA 0.747 5.217 4.470 0.001 0.000 0.271 412 S C -1.572 173.032 174.600 0.007 0.000 1.134 412 S CA -0.471 57.733 58.200 0.008 0.000 0.897 412 S CB 0.957 64.149 63.200 -0.013 0.000 1.094 412 S HN 0.547 nan 8.310 nan 0.000 0.473 413 V N 1.342 121.275 119.914 0.031 0.000 2.789 413 V HA 1.009 5.129 4.120 0.001 0.000 0.311 413 V C -0.061 176.076 176.094 0.071 0.000 1.073 413 V CA -0.966 61.351 62.300 0.029 0.000 0.921 413 V CB 1.106 32.938 31.823 0.015 0.000 1.009 413 V HN 1.128 nan 8.190 nan 0.000 0.426 414 A N 4.851 127.691 122.820 0.033 0.000 2.292 414 A HA 0.948 5.268 4.320 0.001 0.000 0.319 414 A C -0.517 177.115 177.584 0.081 0.000 1.206 414 A CA -0.533 51.529 52.037 0.042 0.000 0.835 414 A CB 0.858 19.859 19.000 0.002 0.000 1.164 414 A HN 1.879 nan 8.150 nan 0.000 0.505 415 I N -0.041 120.610 120.570 0.134 0.000 2.466 415 I HA 0.649 4.819 4.170 0.001 0.000 0.289 415 I C -1.076 175.148 176.117 0.179 0.000 1.026 415 I CA -0.798 60.593 61.300 0.153 0.000 1.078 415 I CB 1.558 39.659 38.000 0.168 0.000 1.249 415 I HN 0.560 nan 8.210 nan 0.000 0.429 416 Y N 6.179 126.505 120.300 0.044 0.000 2.341 416 Y HA 0.569 5.119 4.550 0.001 0.000 0.337 416 Y C -0.831 175.100 175.900 0.051 0.000 1.014 416 Y CA -0.895 57.231 58.100 0.044 0.000 1.111 416 Y CB 1.247 39.737 38.460 0.051 0.000 1.194 416 Y HN 0.779 nan 8.280 nan 0.000 0.462 417 N N 4.737 123.214 118.700 -0.371 0.000 2.609 417 N HA 0.158 4.898 4.740 0.001 0.000 0.234 417 N C 0.594 175.742 175.510 -0.603 0.000 1.001 417 N CA 0.762 53.564 53.050 -0.413 0.000 0.926 417 N CB 1.298 39.707 38.487 -0.129 0.000 1.130 417 N HN 1.048 nan 8.380 nan 0.000 0.510 418 E N 2.258 121.967 120.200 -0.818 0.000 2.204 418 E HA -0.165 4.186 4.350 0.001 0.000 0.194 418 E C 1.575 178.090 176.600 -0.141 0.000 0.989 418 E CA 1.764 57.892 56.400 -0.452 0.000 0.824 418 E CB -0.936 28.597 29.700 -0.278 0.000 0.756 418 E HN 0.802 nan 8.360 nan 0.000 0.477 419 E N 1.112 121.231 120.200 -0.136 0.000 2.150 419 E HA -0.129 4.221 4.350 0.001 0.000 0.193 419 E C 2.064 178.645 176.600 -0.032 0.000 0.985 419 E CA 1.368 57.732 56.400 -0.060 0.000 0.814 419 E CB -0.312 nan 29.700 nan 0.000 0.752 419 E HN 0.435 nan 8.360 nan 0.000 0.466 420 K N -1.801 118.574 120.400 -0.042 0.000 2.355 420 K HA 0.260 4.580 4.320 0.001 0.000 0.198 420 K C 0.937 177.550 176.600 0.022 0.000 1.039 420 K CA 0.932 57.213 56.287 -0.010 0.000 1.075 420 K CB 1.014 33.505 32.500 -0.014 0.000 0.870 420 K HN 0.584 nan 8.250 nan 0.000 0.540 421 E N 1.512 121.751 120.200 0.065 0.000 2.476 421 E HA -0.229 4.121 4.350 0.001 0.000 0.251 421 E C -0.556 176.126 176.600 0.136 0.000 1.130 421 E CA 1.615 58.140 56.400 0.208 0.000 0.736 421 E CB -2.685 27.142 29.700 0.211 0.000 1.298 421 E HN 0.629 nan 8.360 nan 0.000 0.400 422 E N -1.332 118.911 120.200 0.072 0.000 2.248 422 E HA 0.686 5.036 4.350 0.001 0.000 0.267 422 E C -0.479 176.170 176.600 0.082 0.000 0.877 422 E CA -0.897 55.464 56.400 -0.065 0.000 0.759 422 E CB 2.612 32.259 29.700 -0.087 0.000 1.182 422 E HN 0.268 nan 8.360 nan 0.000 0.418 423 V N 2.010 121.911 119.914 -0.021 0.000 2.513 423 V HA 0.469 4.590 4.120 0.001 0.000 0.299 423 V C -0.300 175.723 176.094 -0.119 0.000 1.035 423 V CA -0.575 61.758 62.300 0.055 0.000 0.889 423 V CB 1.891 33.761 31.823 0.078 0.000 0.988 423 V HN 0.709 nan 8.190 nan 0.000 0.440 424 T N 5.535 120.028 114.554 -0.102 0.000 2.841 424 T HA 0.653 5.003 4.350 0.001 0.000 0.285 424 T C -0.560 173.955 174.700 -0.309 0.000 0.991 424 T CA -0.176 61.755 62.100 -0.282 0.000 0.966 424 T CB 1.181 69.864 68.868 -0.309 0.000 0.962 424 T HN 0.349 nan 8.240 nan 0.000 0.438 425 I N 3.531 123.839 120.570 -0.437 0.000 2.321 425 I HA 0.419 4.590 4.170 0.001 0.000 0.291 425 I C -0.677 175.089 176.117 -0.585 0.000 0.998 425 I CA -0.425 60.663 61.300 -0.353 0.000 1.227 425 I CB 0.603 38.441 38.000 -0.270 0.000 1.368 425 I HN 0.517 nan 8.210 nan 0.000 0.466 426 F N 5.462 125.244 119.950 -0.279 0.000 2.415 426 F HA 0.741 5.269 4.527 0.001 0.000 0.348 426 F C 0.467 176.048 175.800 -0.365 0.000 1.119 426 F CA -0.466 57.269 58.000 -0.442 0.000 1.069 426 F CB 1.345 40.147 39.000 -0.330 0.000 1.124 426 F HN 0.461 nan 8.300 nan 0.000 0.472 427 A N 3.075 125.706 122.820 -0.314 0.000 2.427 427 A HA 0.808 5.128 4.320 0.001 0.000 0.298 427 A C -1.591 175.936 177.584 -0.095 0.000 1.036 427 A CA -0.678 51.267 52.037 -0.155 0.000 0.701 427 A CB 1.305 20.224 19.000 -0.134 0.000 1.250 427 A HN 0.491 nan 8.150 nan 0.000 0.412 428 V N 2.415 122.348 119.914 0.031 0.000 2.495 428 V HA 0.419 4.540 4.120 0.001 0.000 0.298 428 V C 0.152 176.300 176.094 0.089 0.000 1.031 428 V CA -0.696 61.674 62.300 0.117 0.000 0.871 428 V CB 1.887 33.826 31.823 0.194 0.000 0.988 428 V HN 0.925 nan 8.190 nan 0.000 0.432 429 N N 3.575 122.335 118.700 0.100 0.000 2.816 429 N HA 0.489 5.229 4.740 0.001 0.000 0.236 429 N C -0.067 175.482 175.510 0.064 0.000 1.076 429 N CA -0.395 52.701 53.050 0.077 0.000 0.902 429 N CB 0.440 38.972 38.487 0.075 0.000 1.149 429 N HN 0.825 nan 8.380 nan 0.000 0.506 430 R N 1.863 122.391 120.500 0.047 0.000 2.368 430 R HA 0.276 4.616 4.340 0.001 0.000 0.302 430 R C -0.050 176.197 176.300 -0.089 0.000 1.002 430 R CA -0.644 55.457 56.100 0.001 0.000 0.929 430 R CB -0.271 30.049 30.300 0.032 0.000 1.073 430 R HN 0.884 nan 8.270 nan 0.000 0.464 431 N N 0.612 119.156 118.700 -0.260 0.000 2.405 431 N HA 0.645 5.385 4.740 0.001 0.000 0.269 431 N C 1.213 176.695 175.510 -0.046 0.000 1.249 431 N CA -0.255 52.693 53.050 -0.170 0.000 0.974 431 N CB 0.775 39.148 38.487 -0.188 0.000 1.204 431 N HN 0.634 nan 8.380 nan 0.000 0.565 432 I N -1.392 119.122 120.570 -0.093 0.000 3.184 432 I HA 0.160 4.330 4.170 0.001 0.000 0.216 432 I C 0.955 176.985 176.117 -0.144 0.000 1.293 432 I CA 0.806 62.011 61.300 -0.158 0.000 0.817 432 I CB -1.502 nan 38.000 nan 0.000 1.690 432 I HN 1.158 nan 8.210 nan 0.000 0.944 433 H N -1.954 117.128 119.070 0.019 0.000 4.649 433 H HA 0.207 4.763 4.556 0.001 0.000 0.080 433 H C 0.865 176.200 175.328 0.011 0.000 0.627 433 H CA 1.738 57.792 56.048 0.011 0.000 0.909 433 H CB -1.138 28.623 29.762 -0.002 0.000 0.406 433 H HN 2.193 nan 8.280 nan 0.000 0.813 434 E N 0.781 121.056 120.200 0.125 0.000 4.396 434 E HA -0.015 4.336 4.350 0.001 0.000 0.395 434 E C -1.058 175.579 176.600 0.062 0.000 0.634 434 E CA 0.550 57.018 56.400 0.114 0.000 1.540 434 E CB -1.539 nan 29.700 nan 0.000 1.848 434 E HN 0.482 nan 8.360 nan 0.000 0.315 435 D N 0.546 120.976 120.400 0.050 0.000 2.304 435 D HA 0.503 5.143 4.640 0.001 0.000 0.250 435 D C 0.507 176.827 176.300 0.035 0.000 1.107 435 D CA 0.070 54.092 54.000 0.037 0.000 0.885 435 D CB 1.024 41.840 40.800 0.027 0.000 1.192 435 D HN 0.471 nan 8.370 nan 0.000 0.436 436 I N 1.736 122.327 120.570 0.034 0.000 2.582 436 I HA 0.199 4.370 4.170 0.001 0.000 0.292 436 I C -0.010 176.125 176.117 0.030 0.000 1.066 436 I CA -0.998 60.322 61.300 0.033 0.000 1.053 436 I CB 1.721 39.744 38.000 0.038 0.000 1.241 436 I HN 0.017 nan 8.210 nan 0.000 0.421 437 V N 7.533 127.462 119.914 0.026 0.000 2.394 437 V HA 0.530 4.650 4.120 0.001 0.000 0.282 437 V C -0.915 175.195 176.094 0.027 0.000 1.031 437 V CA -0.477 61.838 62.300 0.025 0.000 0.881 437 V CB 1.804 33.638 31.823 0.018 0.000 0.982 437 V HN 0.630 nan 8.190 nan 0.000 0.451 438 L N 8.211 129.452 121.223 0.030 0.000 2.316 438 L HA 0.648 4.988 4.340 0.001 0.000 0.280 438 L C -0.424 176.462 176.870 0.028 0.000 1.006 438 L CA -0.589 54.267 54.840 0.027 0.000 0.836 438 L CB 1.766 43.837 42.059 0.021 0.000 1.221 438 L HN 0.694 nan 8.230 nan 0.000 0.418 439 V N 1.853 121.782 119.914 0.026 0.000 2.408 439 V HA 0.492 4.612 4.120 0.001 0.000 0.267 439 V C 0.252 176.365 176.094 0.031 0.000 1.047 439 V CA -0.235 62.082 62.300 0.029 0.000 0.937 439 V CB 0.742 32.578 31.823 0.021 0.000 0.999 439 V HN 0.801 nan 8.190 nan 0.000 0.472 440 S N 3.706 119.432 115.700 0.044 0.000 2.434 440 S HA 0.265 4.735 4.470 0.001 0.000 0.318 440 S C -0.205 174.436 174.600 0.069 0.000 1.062 440 S CA -0.344 57.885 58.200 0.047 0.000 1.116 440 S CB 0.533 63.755 63.200 0.037 0.000 0.977 440 S HN 0.995 nan 8.310 nan 0.000 0.480 441 D N 3.140 123.569 120.400 0.049 0.000 2.374 441 D HA 0.165 4.805 4.640 0.001 0.000 0.240 441 D C -0.449 175.886 176.300 0.057 0.000 1.229 441 D CA -0.051 53.978 54.000 0.047 0.000 0.895 441 D CB 0.592 41.409 40.800 0.028 0.000 1.046 441 D HN 0.229 nan 8.370 nan 0.000 0.498 442 V N 5.923 125.891 119.914 0.091 0.000 2.394 442 V HA 0.599 4.719 4.120 0.001 0.000 0.282 442 V C -0.697 175.430 176.094 0.055 0.000 1.031 442 V CA -0.532 61.822 62.300 0.091 0.000 0.881 442 V CB 0.878 32.800 31.823 0.166 0.000 0.982 442 V HN 0.651 nan 8.190 nan 0.000 0.451 443 R N 4.845 125.353 120.500 0.014 0.000 2.673 443 R HA 0.567 4.908 4.340 0.001 0.000 0.281 443 R C 0.266 176.531 176.300 -0.060 0.000 0.991 443 R CA -0.027 56.061 56.100 -0.020 0.000 0.896 443 R CB 1.444 31.736 30.300 -0.013 0.000 1.201 443 R HN 0.645 nan 8.270 nan 0.000 0.457 444 G N 1.954 110.692 108.800 -0.104 0.000 2.662 444 G HA2 0.213 4.173 3.960 0.001 0.000 0.215 444 G HA3 0.213 4.173 3.960 0.001 0.000 0.215 444 G C 1.000 175.824 174.900 -0.126 0.000 1.310 444 G CA 1.811 46.848 45.100 -0.105 0.000 0.849 444 G HN 1.362 nan 8.290 nan 0.000 0.568 445 M N -0.462 118.983 119.600 -0.258 0.000 4.022 445 M HA 0.112 4.592 4.480 0.001 0.000 0.157 445 M C 0.517 176.707 176.300 -0.183 0.000 1.529 445 M CA 1.771 56.830 55.300 -0.403 0.000 1.089 445 M CB -2.431 30.004 32.600 -0.276 0.000 1.344 445 M HN 1.660 nan 8.290 nan 0.000 0.220 446 K N 2.118 122.409 120.400 -0.181 0.000 5.898 446 K HA -0.099 4.221 4.320 0.001 0.000 0.595 446 K C 0.408 176.818 176.600 -0.317 0.000 1.356 446 K CA 1.218 57.343 56.287 -0.270 0.000 1.535 446 K CB -1.199 31.076 32.500 -0.375 0.000 1.834 446 K HN 2.107 nan 8.250 nan 0.000 0.372 447 D N -0.780 119.580 120.400 -0.067 0.000 4.703 447 D HA -0.302 4.338 4.640 0.001 0.000 0.135 447 D C 0.488 176.900 176.300 0.187 0.000 0.688 447 D CA 1.901 55.961 54.000 0.099 0.000 1.130 447 D CB -1.051 39.909 40.800 0.266 0.000 0.647 447 D HN 0.415 nan 8.370 nan 0.000 0.576 448 Y N 2.101 122.518 120.300 0.194 0.000 3.136 448 Y HA 0.641 5.192 4.550 0.001 0.000 0.366 448 Y C 1.539 177.501 175.900 0.104 0.000 1.255 448 Y CA 1.072 59.235 58.100 0.105 0.000 1.071 448 Y CB -0.370 38.101 38.460 0.017 0.000 1.301 448 Y HN 0.662 nan 8.280 nan 0.000 0.848 449 R N -0.263 120.288 120.500 0.085 0.000 3.132 449 R HA 0.787 5.127 4.340 0.001 0.000 0.257 449 R C -2.283 173.861 176.300 -0.260 0.000 1.203 449 R CA -0.152 55.941 56.100 -0.011 0.000 1.008 449 R CB 0.228 30.501 30.300 -0.045 0.000 1.378 449 R HN 0.548 nan 8.270 nan 0.000 0.448 450 L N -0.113 121.008 121.223 -0.169 0.000 2.518 450 L HA 0.655 4.995 4.340 0.001 0.000 0.262 450 L C 1.030 177.803 176.870 -0.162 0.000 0.982 450 L CA -0.005 54.699 54.840 -0.226 0.000 0.873 450 L CB 1.065 43.072 42.059 -0.086 0.000 1.198 450 L HN 1.160 nan 8.230 nan 0.000 0.427 451 L N 2.989 124.083 121.223 -0.216 0.000 2.023 451 L HA 0.361 4.701 4.340 0.001 0.000 0.205 451 L C 0.876 177.664 176.870 -0.137 0.000 1.073 451 L CA 2.168 56.906 54.840 -0.169 0.000 0.745 451 L CB -1.067 40.871 42.059 -0.202 0.000 0.900 451 L HN 0.883 nan 8.230 nan 0.000 0.435 452 E N -3.032 117.067 120.200 -0.168 0.000 2.411 452 E HA 0.383 4.733 4.350 0.001 0.000 0.279 452 E C -1.360 175.158 176.600 -0.136 0.000 1.132 452 E CA -0.610 55.717 56.400 -0.122 0.000 0.876 452 E CB 0.430 30.059 29.700 -0.118 0.000 1.335 452 E HN 0.466 nan 8.360 nan 0.000 0.436 453 H N 0.686 119.654 119.070 -0.170 0.000 2.800 453 H HA 0.505 5.061 4.556 0.001 0.000 0.322 453 H C -1.152 174.079 175.328 -0.163 0.000 0.979 453 H CA -0.740 55.197 56.048 -0.185 0.000 1.277 453 H CB 0.921 30.604 29.762 -0.133 0.000 1.484 453 H HN 0.394 nan 8.280 nan 0.000 0.512 454 I N 6.237 126.779 120.570 -0.046 0.000 2.312 454 I HA 0.180 4.350 4.170 0.001 0.000 0.290 454 I C -0.251 175.919 176.117 0.088 0.000 1.008 454 I CA -0.605 60.685 61.300 -0.018 0.000 1.226 454 I CB 1.420 39.306 38.000 -0.190 0.000 1.371 454 I HN 0.316 nan 8.210 nan 0.000 0.468 455 V N 7.875 127.895 119.914 0.177 0.000 2.966 455 V HA 0.465 4.585 4.120 0.001 0.000 0.317 455 V C -0.210 176.077 176.094 0.322 0.000 1.070 455 V CA -0.561 61.868 62.300 0.215 0.000 1.008 455 V CB 2.251 34.142 31.823 0.114 0.000 1.070 455 V HN 0.564 nan 8.190 nan 0.000 0.457 456 L N 3.954 125.430 121.223 0.421 0.000 2.594 456 L HA 0.421 4.761 4.340 0.001 0.000 0.245 456 L C -0.053 177.097 176.870 0.466 0.000 1.460 456 L CA -0.207 54.927 54.840 0.490 0.000 0.865 456 L CB 0.354 42.827 42.059 0.690 0.000 1.131 456 L HN 0.871 nan 8.230 nan 0.000 0.506 457 E N -0.015 120.303 120.200 0.197 0.000 3.675 457 E HA -0.366 3.985 4.350 0.001 0.000 0.252 457 E C 0.048 176.510 176.600 -0.230 0.000 1.502 457 E CA 2.029 58.392 56.400 -0.063 0.000 2.293 457 E CB -0.330 29.285 29.700 -0.140 0.000 2.078 457 E HN 0.720 nan 8.360 nan 0.000 0.461 458 H N -0.749 117.736 119.070 -0.975 0.000 2.006 458 H HA 0.301 4.858 4.556 0.001 0.000 0.189 458 H C -0.275 174.770 175.328 -0.471 0.000 0.887 458 H CA 0.829 56.411 56.048 -0.777 0.000 0.958 458 H CB 0.533 29.668 29.762 -1.045 0.000 1.163 458 H HN 0.359 nan 8.280 nan 0.000 0.364 459 Q N 0.546 120.171 119.800 -0.292 0.000 2.470 459 Q HA -0.170 4.170 4.340 0.001 0.000 0.281 459 Q C -0.547 175.475 176.000 0.036 0.000 1.260 459 Q CA 0.796 56.577 55.803 -0.038 0.000 0.815 459 Q CB -1.367 27.342 28.738 -0.049 0.000 1.204 459 Q HN 0.650 nan 8.270 nan 0.000 0.444 460 D N -0.751 119.746 120.400 0.161 0.000 2.423 460 D HA 0.211 4.851 4.640 0.001 0.000 0.208 460 D C 1.295 177.688 176.300 0.156 0.000 1.068 460 D CA 0.874 54.956 54.000 0.137 0.000 0.860 460 D CB 0.424 41.311 40.800 0.146 0.000 0.992 460 D HN 0.373 nan 8.370 nan 0.000 0.504 461 L N -0.892 120.480 121.223 0.248 0.000 3.888 461 L HA -0.341 4.000 4.340 0.001 0.000 0.362 461 L C 1.188 178.231 176.870 0.289 0.000 0.963 461 L CA 1.889 56.947 54.840 0.363 0.000 2.926 461 L CB -1.034 41.173 42.059 0.247 0.000 0.851 461 L HN 0.138 nan 8.230 nan 0.000 0.728 462 K N 0.127 120.634 120.400 0.179 0.000 2.404 462 K HA 0.286 4.606 4.320 0.001 0.000 0.194 462 K C 0.576 177.231 176.600 0.093 0.000 1.023 462 K CA -0.104 56.267 56.287 0.139 0.000 1.094 462 K CB 0.334 32.895 32.500 0.101 0.000 0.841 462 K HN 0.197 nan 8.250 nan 0.000 0.523 463 I N 2.377 122.987 120.570 0.067 0.000 2.692 463 I HA -0.032 4.138 4.170 0.001 0.000 0.284 463 I C 0.408 176.517 176.117 -0.012 0.000 1.159 463 I CA 0.366 61.648 61.300 -0.029 0.000 1.423 463 I CB 0.309 38.199 38.000 -0.183 0.000 1.380 463 I HN 0.105 nan 8.210 nan 0.000 0.580 464 R N 4.718 125.196 120.500 -0.037 0.000 2.919 464 R HA 0.468 4.808 4.340 0.001 0.000 0.260 464 R C -0.685 175.597 176.300 -0.030 0.000 1.067 464 R CA -0.963 55.135 56.100 -0.003 0.000 1.003 464 R CB 0.985 31.267 30.300 -0.031 0.000 1.192 464 R HN 0.478 nan 8.270 nan 0.000 0.488 465 N N -0.221 118.504 118.700 0.041 0.000 2.458 465 N HA 0.455 5.195 4.740 0.001 0.000 0.271 465 N C -0.749 174.518 175.510 -0.405 0.000 1.210 465 N CA -0.452 52.577 53.050 -0.035 0.000 0.978 465 N CB 1.454 40.060 38.487 0.199 0.000 1.206 465 N HN 0.686 nan 8.380 nan 0.000 0.536 466 S N -2.359 112.859 115.700 -0.803 0.000 2.688 466 S HA 0.275 4.745 4.470 0.001 0.000 0.275 466 S C 0.328 173.968 174.600 -1.600 0.000 1.175 466 S CA -0.775 56.659 58.200 -1.277 0.000 0.818 466 S CB 0.838 63.682 63.200 -0.592 0.000 1.157 466 S HN 0.164 nan 8.310 nan 0.000 0.482 467 V N 1.058 120.161 119.914 -1.351 0.000 3.078 467 V HA 0.087 4.208 4.120 0.001 0.000 0.265 467 V C -0.231 175.637 176.094 -0.377 0.000 1.122 467 V CA 1.843 63.645 62.300 -0.830 0.000 1.141 467 V CB -1.338 30.267 31.823 -0.363 0.000 0.735 467 V HN 0.902 nan 8.190 nan 0.000 0.498 468 N N -0.760 117.734 118.700 -0.343 0.000 2.751 468 N HA 0.420 5.160 4.740 0.001 0.000 0.234 468 N C -0.077 175.345 175.510 -0.147 0.000 1.403 468 N CA 0.171 53.111 53.050 -0.184 0.000 0.747 468 N CB 0.833 39.239 38.487 -0.134 0.000 1.326 468 N HN 0.060 nan 8.380 nan 0.000 0.532 469 G N -0.793 107.938 108.800 -0.116 0.000 2.645 469 G HA2 0.525 4.486 3.960 0.001 0.000 0.210 469 G HA3 0.525 4.486 3.960 0.001 0.000 0.210 469 G C 0.176 175.037 174.900 -0.065 0.000 1.304 469 G CA 0.867 45.904 45.100 -0.105 0.000 0.556 469 G HN 0.889 nan 8.290 nan 0.000 1.003 470 E N -1.220 118.989 120.200 0.016 0.000 8.961 470 E HA -0.015 4.335 4.350 0.001 0.000 0.470 470 E C 0.260 176.969 176.600 0.182 0.000 1.290 470 E CA 1.778 58.211 56.400 0.055 0.000 2.247 470 E CB -1.370 28.297 29.700 -0.056 0.000 1.017 470 E HN 1.193 nan 8.360 nan 0.000 0.265 471 E N -2.045 118.250 120.200 0.158 0.000 1.833 471 E HA 0.206 4.557 4.350 0.001 0.000 0.220 471 E C -0.483 175.995 176.600 -0.203 0.000 1.055 471 E CA 0.810 57.201 56.400 -0.016 0.000 1.368 471 E CB 0.850 30.492 29.700 -0.096 0.000 4.088 471 E HN 1.158 nan 8.360 nan 0.000 0.925 472 V N 3.708 123.576 119.914 -0.078 0.000 2.293 472 V HA 0.499 4.619 4.120 0.001 0.000 0.275 472 V C -1.093 175.095 176.094 0.156 0.000 1.021 472 V CA -0.573 61.710 62.300 -0.028 0.000 0.815 472 V CB -0.012 31.905 31.823 0.157 0.000 1.025 472 V HN 0.284 nan 8.190 nan 0.000 0.448 473 Y N 4.219 124.604 120.300 0.141 0.000 2.576 473 Y HA 0.847 5.398 4.550 0.001 0.000 0.346 473 Y C -2.860 172.979 175.900 -0.102 0.000 1.018 473 Y CA -4.167 53.882 58.100 -0.085 0.000 1.050 473 Y CB 1.125 39.534 38.460 -0.086 0.000 1.280 473 Y HN 0.318 nan 8.280 nan 0.000 0.474 474 P HA 0.166 nan 4.420 nan 0.000 0.268 474 P C -1.283 176.146 177.300 0.216 0.000 1.204 474 P CA -0.089 63.107 63.100 0.161 0.000 0.768 474 P CB 1.060 32.888 31.700 0.214 0.000 0.842 475 K N 2.609 123.129 120.400 0.200 0.000 2.324 475 K HA 0.304 4.624 4.320 0.001 0.000 0.253 475 K C -0.144 176.516 176.600 0.101 0.000 0.932 475 K CA -0.644 55.740 56.287 0.160 0.000 0.799 475 K CB 1.601 34.192 32.500 0.152 0.000 1.154 475 K HN 0.299 nan 8.250 nan 0.000 0.425 476 N N 1.175 119.916 118.700 0.069 0.000 3.050 476 N HA 0.068 4.809 4.740 0.001 0.000 0.289 476 N C -0.855 174.665 175.510 0.017 0.000 1.209 476 N CA -0.087 52.986 53.050 0.039 0.000 1.154 476 N CB 0.481 38.983 38.487 0.026 0.000 1.444 476 N HN 0.334 nan 8.380 nan 0.000 0.529 477 S N 0.869 116.572 115.700 0.005 0.000 2.768 477 S HA 0.552 5.023 4.470 0.001 0.000 0.300 477 S C -0.590 173.943 174.600 -0.112 0.000 1.122 477 S CA -0.606 57.569 58.200 -0.041 0.000 0.995 477 S CB 1.087 64.261 63.200 -0.043 0.000 1.195 477 S HN 0.491 nan 8.310 nan 0.000 0.547 478 D N -0.376 119.937 120.400 -0.146 0.000 10.538 478 D HA 0.055 4.695 4.640 0.001 0.000 0.332 478 D C -0.674 175.557 176.300 -0.115 0.000 3.156 478 D CA 0.121 53.992 54.000 -0.216 0.000 2.703 478 D CB -0.223 40.264 40.800 -0.521 0.000 1.270 478 D HN 0.529 nan 8.370 nan 0.000 0.954 479 K N -2.131 118.212 120.400 -0.095 0.000 3.339 479 K HA 0.008 4.329 4.320 0.001 0.000 0.276 479 K C -1.113 175.423 176.600 -0.107 0.000 1.375 479 K CA 1.092 57.309 56.287 -0.116 0.000 0.850 479 K CB -1.468 30.937 32.500 -0.157 0.000 1.665 479 K HN 0.925 nan 8.250 nan 0.000 0.503 480 S N -1.836 113.844 115.700 -0.034 0.000 2.626 480 S HA 0.708 5.178 4.470 0.001 0.000 0.275 480 S C -0.666 173.978 174.600 0.074 0.000 1.175 480 S CA -0.110 58.126 58.200 0.061 0.000 0.982 480 S CB 2.168 65.504 63.200 0.227 0.000 1.093 480 S HN 0.139 nan 8.310 nan 0.000 0.472 481 S N 2.330 118.078 115.700 0.080 0.000 2.704 481 S HA 0.964 5.434 4.470 0.001 0.000 0.305 481 S C -1.204 173.508 174.600 0.186 0.000 1.107 481 S CA -0.562 57.697 58.200 0.098 0.000 0.993 481 S CB 1.221 64.451 63.200 0.050 0.000 1.110 481 S HN 0.940 nan 8.310 nan 0.000 0.534 487 L N 6.051 127.367 121.223 0.155 0.000 2.276 487 L HA 0.792 5.133 4.340 0.001 0.000 0.286 487 L C 0.366 177.305 176.870 0.116 0.000 1.061 487 L CA 0.338 55.333 54.840 0.257 0.000 0.807 487 L CB 1.177 43.459 42.059 0.372 0.000 1.177 487 L HN 0.778 nan 8.230 nan 0.000 0.429 488 T N 0.947 115.556 114.554 0.091 0.000 2.743 488 T HA 0.581 4.931 4.350 0.001 0.000 0.292 488 T C -0.092 174.648 174.700 0.067 0.000 0.972 488 T CA -0.607 61.527 62.100 0.056 0.000 0.967 488 T CB 1.052 69.938 68.868 0.031 0.000 0.926 488 T HN 0.548 nan 8.240 nan 0.000 0.459 489 S N 3.566 119.303 115.700 0.062 0.000 2.707 489 S HA 0.452 4.923 4.470 0.001 0.000 0.303 489 S C -0.260 174.377 174.600 0.061 0.000 1.132 489 S CA -0.817 57.436 58.200 0.088 0.000 1.046 489 S CB 0.851 64.123 63.200 0.120 0.000 1.004 489 S HN 0.751 nan 8.310 nan 0.000 0.483 490 M N 3.755 123.371 119.600 0.026 0.000 2.211 490 M HA 0.447 4.928 4.480 0.001 0.000 0.356 490 M C -0.938 175.365 176.300 0.005 0.000 1.216 490 M CA 0.016 55.319 55.300 0.006 0.000 1.134 490 M CB 0.484 33.072 32.600 -0.020 0.000 1.564 490 M HN 0.385 nan 8.290 nan 0.000 0.463 491 L N 2.299 123.537 121.223 0.025 0.000 2.356 491 L HA 0.644 4.984 4.340 0.001 0.000 0.277 491 L C 0.540 177.434 176.870 0.041 0.000 0.996 491 L CA -1.030 53.837 54.840 0.044 0.000 0.822 491 L CB 1.301 43.399 42.059 0.065 0.000 1.256 491 L HN 0.868 nan 8.230 nan 0.000 0.413 492 R N 1.770 122.297 120.500 0.045 0.000 2.873 492 R HA 0.082 4.422 4.340 0.001 0.000 0.267 492 R C 1.134 177.476 176.300 0.069 0.000 1.009 492 R CA 0.855 56.984 56.100 0.049 0.000 1.152 492 R CB -0.566 nan 30.300 nan 0.000 1.047 492 R HN 0.810 nan 8.270 nan 0.000 0.470 493 R N 0.203 120.737 120.500 0.056 0.000 2.168 493 R HA -0.169 4.171 4.340 0.001 0.000 0.242 493 R C 0.864 177.209 176.300 0.076 0.000 1.123 493 R CA 2.470 58.603 56.100 0.054 0.000 0.928 493 R CB -0.278 30.041 30.300 0.032 0.000 0.873 493 R HN 0.799 nan 8.270 nan 0.000 0.434 494 A N 0.965 123.865 122.820 0.134 0.000 2.763 494 A HA 0.412 4.732 4.320 0.001 0.000 0.325 494 A C -0.756 177.011 177.584 0.304 0.000 1.209 494 A CA -0.587 51.557 52.037 0.178 0.000 0.764 494 A CB 0.915 20.018 19.000 0.170 0.000 1.120 494 A HN 0.275 nan 8.150 nan 0.000 0.463 495 S N 1.382 117.236 115.700 0.256 0.000 2.595 495 S HA 0.794 5.264 4.470 0.001 0.000 0.281 495 S C -0.794 174.010 174.600 0.340 0.000 1.117 495 S CA -0.715 57.690 58.200 0.340 0.000 0.873 495 S CB 1.723 65.072 63.200 0.249 0.000 1.108 495 S HN 1.113 nan 8.310 nan 0.000 0.477 496 W N 2.748 124.174 121.300 0.211 0.000 2.520 496 W HA 0.569 5.229 4.660 0.000 0.000 0.323 496 W C -1.675 174.951 176.519 0.178 0.000 1.062 496 W CA -0.590 56.866 57.345 0.186 0.000 1.215 496 W CB 1.325 30.917 29.460 0.220 0.000 1.340 496 W HN 0.786 nan 8.180 nan 0.000 0.516 497 N N 3.957 122.340 118.700 -0.529 0.000 2.260 497 N HA 0.398 5.139 4.740 0.001 0.000 0.293 497 N C -1.726 173.260 175.510 -0.872 0.000 1.058 497 N CA -0.557 52.205 53.050 -0.481 0.000 0.824 497 N CB 2.749 41.135 38.487 -0.169 0.000 1.551 497 N HN 0.151 nan 8.380 nan 0.000 0.475 498 V N 2.816 122.271 119.914 -0.764 0.000 2.376 498 V HA 0.501 4.622 4.120 0.001 0.000 0.287 498 V C -0.098 175.496 176.094 -0.834 0.000 1.015 498 V CA -0.597 61.172 62.300 -0.885 0.000 0.834 498 V CB 1.012 32.344 31.823 -0.818 0.000 1.001 498 V HN 0.523 nan 8.190 nan 0.000 0.428 499 I N 5.310 125.387 120.570 -0.822 0.000 2.378 499 I HA 0.592 4.763 4.170 0.001 0.000 0.291 499 I C 0.125 175.908 176.117 -0.557 0.000 0.992 499 I CA -0.459 60.419 61.300 -0.703 0.000 1.154 499 I CB 1.473 39.091 38.000 -0.637 0.000 1.315 499 I HN 0.466 nan 8.210 nan 0.000 0.448 500 R N 7.531 127.745 120.500 -0.476 0.000 2.480 500 R HA 0.741 5.081 4.340 0.001 0.000 0.306 500 R C -1.030 175.030 176.300 -0.400 0.000 0.958 500 R CA -0.745 55.095 56.100 -0.434 0.000 0.861 500 R CB 2.221 32.254 30.300 -0.446 0.000 1.171 500 R HN 0.638 nan 8.270 nan 0.000 0.445 501 I N -1.397 118.908 120.570 -0.443 0.000 2.647 501 I HA 0.939 5.110 4.170 0.001 0.000 0.295 501 I C -0.210 175.446 176.117 -0.768 0.000 1.078 501 I CA -0.830 60.116 61.300 -0.590 0.000 1.048 501 I CB 2.622 40.189 38.000 -0.721 0.000 1.239 501 I HN 0.681 nan 8.210 nan 0.000 0.421 502 G N 0.000 108.274 108.800 -0.876 0.000 5.446 502 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 502 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 502 G CA 0.000 44.492 45.100 -1.013 0.000 0.502 502 G HN 0.000 nan 8.290 nan 0.000 0.925