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 3lmk_1_A DATA FIRST_RESID 25 DATA SEQUENCE RRVVAHMPGD IIIGALFSVH HQPTVDKVHE RKcGAVREQY GIQRVEAMLH DATA SEQUENCE TLERINSDPT LLPNITLGCE IRDScWHSAV ALEQSIEFIR DXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXKPIV GVIGPGSSSV AIQVQNLLQL FNIPQIAYSA DATA SEQUENCE TSMDLSDKTL FKYFMRVVPS DAQQARAMVD IVKRYNWTYV SAVHTEGNYG DATA SEQUENCE ESGMEAFKDM SAKEGISIAH SYKIYSNAGE QSFDKLLKKL TSHLPKARVV DATA SEQUENCE ACFCEGMTVR GLLMAMRRLG LAGEFLLLGS DGWADRYDVT DGYQREAVGG DATA SEQUENCE ITIKLQSPDV KWFDDYYLKL RPETNHRNPW FQEFWQHRFQ cRLEGXXXXX DATA SEQUENCE XXXNKTcNSS LTLKTHHVQD SKMGFVINAI YSMAYGLHNM QMSLcPGYAG DATA SEQUENCE LcDAMKPIDG RKLLESLMKT NFTGVSGDTI LFDENGDSPG RYEIMNFKEM DATA SEQUENCE GKDYFDYINV GSWDNGELKM D 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 25 R HA 0.000 nan 4.340 nan 0.000 0.208 25 R C 0.000 176.327 176.300 0.044 0.000 0.893 25 R CA 0.000 56.118 56.100 0.030 0.000 0.921 25 R CB 0.000 30.318 30.300 0.030 0.000 0.687 26 R N 1.677 122.209 120.500 0.054 0.000 2.441 26 R HA 0.459 4.802 4.340 0.005 0.000 0.284 26 R C -0.474 175.892 176.300 0.111 0.000 1.070 26 R CA -0.514 55.643 56.100 0.094 0.000 1.047 26 R CB 0.885 31.243 30.300 0.097 0.000 1.016 26 R HN 0.400 nan 8.270 nan 0.000 0.477 27 V N 4.166 124.180 119.914 0.168 0.000 2.811 27 V HA 0.175 4.298 4.120 0.005 0.000 0.302 27 V C 0.125 176.266 176.094 0.079 0.000 1.063 27 V CA -0.227 62.113 62.300 0.066 0.000 1.088 27 V CB 1.151 32.963 31.823 -0.018 0.000 0.982 27 V HN 0.444 nan 8.190 nan 0.000 0.485 28 V N 1.965 121.768 119.914 -0.186 0.000 2.876 28 V HA 0.815 4.938 4.120 0.005 0.000 0.312 28 V C 0.089 175.880 176.094 -0.505 0.000 1.085 28 V CA -0.771 61.389 62.300 -0.235 0.000 0.945 28 V CB 1.863 33.497 31.823 -0.315 0.000 1.017 28 V HN 1.078 nan 8.190 nan 0.000 0.428 29 A N 2.413 125.040 122.820 -0.321 0.000 2.260 29 A HA 0.764 5.087 4.320 0.005 0.000 0.314 29 A C -0.554 176.941 177.584 -0.148 0.000 1.257 29 A CA -0.369 51.545 52.037 -0.204 0.000 0.871 29 A CB 0.160 19.209 19.000 0.082 0.000 1.166 29 A HN 0.869 nan 8.150 nan 0.000 0.522 30 H N 1.632 120.735 119.070 0.055 0.000 2.529 30 H HA 0.654 5.212 4.556 0.003 0.000 0.348 30 H C -0.806 174.558 175.328 0.059 0.000 1.152 30 H CA -0.551 55.534 56.048 0.062 0.000 1.202 30 H CB 1.820 31.604 29.762 0.037 0.000 1.562 30 H HN 0.747 nan 8.280 nan 0.000 0.515 31 M N 4.293 124.016 119.600 0.205 0.000 2.255 31 M HA 0.294 4.777 4.480 0.005 0.000 0.275 31 M C -2.956 173.390 176.300 0.078 0.000 1.050 31 M CA -1.626 53.743 55.300 0.115 0.000 0.978 31 M CB 2.709 35.365 32.600 0.094 0.000 1.761 31 M HN 0.273 nan 8.290 nan 0.000 0.479 32 P HA 0.731 nan 4.420 nan 0.000 0.276 32 P C -0.562 176.742 177.300 0.007 0.000 1.252 32 P CA 0.037 63.146 63.100 0.016 0.000 0.802 32 P CB 1.331 33.032 31.700 0.002 0.000 1.035 33 G N 0.099 108.898 108.800 -0.002 0.000 2.349 33 G HA2 0.217 4.180 3.960 0.005 0.000 0.294 33 G HA3 0.217 4.180 3.960 0.005 0.000 0.294 33 G C -0.695 174.198 174.900 -0.012 0.000 1.380 33 G CA -0.534 44.560 45.100 -0.011 0.000 0.811 33 G HN 0.293 nan 8.290 nan 0.000 0.519 34 D N -0.829 119.561 120.400 -0.016 0.000 2.289 34 D HA 0.171 4.814 4.640 0.005 0.000 0.207 34 D C 0.756 177.048 176.300 -0.013 0.000 0.966 34 D CA 0.909 54.900 54.000 -0.014 0.000 0.868 34 D CB 0.495 41.285 40.800 -0.016 0.000 0.943 34 D HN 0.298 nan 8.370 nan 0.000 0.514 35 I N 1.339 121.900 120.570 -0.016 0.000 2.478 35 I HA 0.293 4.465 4.170 0.005 0.000 0.287 35 I C -0.798 175.308 176.117 -0.018 0.000 1.042 35 I CA -0.654 60.636 61.300 -0.017 0.000 1.067 35 I CB 2.354 40.341 38.000 -0.021 0.000 1.233 35 I HN -0.231 nan 8.210 nan 0.000 0.431 36 I N 6.650 127.211 120.570 -0.014 0.000 2.359 36 I HA 0.399 4.572 4.170 0.005 0.000 0.294 36 I C -0.532 175.560 176.117 -0.041 0.000 0.987 36 I CA -0.628 60.665 61.300 -0.011 0.000 1.225 36 I CB 1.672 39.679 38.000 0.012 0.000 1.366 36 I HN 0.357 nan 8.210 nan 0.000 0.466 37 I N 4.729 125.271 120.570 -0.048 0.000 2.441 37 I HA 0.454 4.627 4.170 0.005 0.000 0.295 37 I C 0.692 176.725 176.117 -0.140 0.000 0.994 37 I CA 0.027 61.272 61.300 -0.091 0.000 1.144 37 I CB 1.807 39.773 38.000 -0.058 0.000 1.314 37 I HN 0.557 nan 8.210 nan 0.000 0.445 38 G N 3.698 112.302 108.800 -0.326 0.000 2.451 38 G HA2 0.800 4.763 3.960 0.005 0.000 0.303 38 G HA3 0.800 4.763 3.960 0.005 0.000 0.303 38 G C -1.239 173.477 174.900 -0.307 0.000 1.166 38 G CA -0.402 44.365 45.100 -0.555 0.000 0.884 38 G HN 0.851 nan 8.290 nan 0.000 0.514 39 A N 0.402 123.146 122.820 -0.126 0.000 2.574 39 A HA 0.713 5.036 4.320 0.005 0.000 0.297 39 A C -1.177 176.281 177.584 -0.210 0.000 1.062 39 A CA -0.545 51.356 52.037 -0.227 0.000 0.686 39 A CB 1.342 20.151 19.000 -0.318 0.000 1.285 39 A HN 0.673 nan 8.150 nan 0.000 0.403 40 L N 1.977 122.955 121.223 -0.407 0.000 2.343 40 L HA 0.685 5.028 4.340 0.005 0.000 0.278 40 L C -1.516 175.105 176.870 -0.416 0.000 0.996 40 L CA -0.210 54.475 54.840 -0.259 0.000 0.831 40 L CB 1.272 43.325 42.059 -0.011 0.000 1.232 40 L HN 0.659 nan 8.230 nan 0.000 0.413 41 F N -0.025 120.014 119.950 0.148 0.000 2.577 41 F HA 0.378 4.910 4.527 0.008 0.000 0.318 41 F C 0.479 176.321 175.800 0.071 0.000 1.065 41 F CA -1.263 56.816 58.000 0.131 0.000 0.929 41 F CB 2.117 41.139 39.000 0.037 0.000 1.237 41 F HN 0.311 nan 8.300 nan 0.000 0.468 42 S N 0.501 116.417 115.700 0.359 0.000 3.036 42 S HA 0.309 4.781 4.470 0.005 0.000 0.301 42 S C 0.449 175.059 174.600 0.017 0.000 1.205 42 S CA -0.587 57.751 58.200 0.230 0.000 0.999 42 S CB 0.021 63.469 63.200 0.412 0.000 1.337 42 S HN 0.440 nan 8.310 nan 0.000 0.515 43 V N 2.257 122.065 119.914 -0.177 0.000 2.719 43 V HA 0.046 4.169 4.120 0.005 0.000 0.252 43 V C 0.530 176.242 176.094 -0.637 0.000 1.065 43 V CA 1.175 63.172 62.300 -0.506 0.000 1.086 43 V CB -1.058 30.149 31.823 -1.027 0.000 0.700 43 V HN 0.816 nan 8.190 nan 0.000 0.467 44 H N -2.567 116.395 119.070 -0.181 0.000 2.797 44 H HA 0.570 5.130 4.556 0.007 0.000 0.372 44 H C -0.398 174.869 175.328 -0.101 0.000 1.168 44 H CA -0.860 55.112 56.048 -0.126 0.000 1.163 44 H CB 0.763 30.487 29.762 -0.063 0.000 1.778 44 H HN 0.207 nan 8.280 nan 0.000 0.551 45 H N 0.325 119.438 119.070 0.072 0.000 2.757 45 H HA 0.007 4.565 4.556 0.003 0.000 0.370 45 H C 0.227 175.587 175.328 0.053 0.000 1.172 45 H CA -0.174 55.883 56.048 0.015 0.000 1.426 45 H CB 0.724 30.462 29.762 -0.040 0.000 1.438 45 H HN 0.580 nan 8.280 nan 0.000 0.612 46 Q N 2.525 122.465 119.800 0.234 0.000 2.479 46 Q HA 0.150 4.493 4.340 0.005 0.000 0.267 46 Q C -2.437 173.602 176.000 0.065 0.000 1.071 46 Q CA -1.738 54.177 55.803 0.186 0.000 0.935 46 Q CB -0.089 28.831 28.738 0.303 0.000 1.295 46 Q HN 0.307 nan 8.270 nan 0.000 0.476 47 P HA -0.056 nan 4.420 nan 0.000 0.265 47 P C -0.915 176.354 177.300 -0.051 0.000 1.187 47 P CA 0.430 63.464 63.100 -0.111 0.000 0.766 47 P CB 0.418 31.956 31.700 -0.270 0.000 0.820 48 T N -1.605 112.914 114.554 -0.057 0.000 2.743 48 T HA 0.498 4.851 4.350 0.005 0.000 0.292 48 T C 0.589 175.251 174.700 -0.063 0.000 0.972 48 T CA -0.966 61.105 62.100 -0.048 0.000 0.967 48 T CB -0.074 68.764 68.868 -0.049 0.000 0.926 48 T HN 0.387 nan 8.240 nan 0.000 0.459 49 V N 1.231 121.107 119.914 -0.063 0.000 2.725 49 V HA 0.326 4.449 4.120 0.005 0.000 0.283 49 V C 0.605 176.664 176.094 -0.059 0.000 0.977 49 V CA 1.149 63.403 62.300 -0.078 0.000 1.184 49 V CB -1.604 30.178 31.823 -0.068 0.000 0.863 49 V HN 1.219 nan 8.190 nan 0.000 0.459 50 D N 3.543 123.905 120.400 -0.063 0.000 2.389 50 D HA 0.725 5.368 4.640 0.005 0.000 0.256 50 D C 0.461 176.705 176.300 -0.092 0.000 1.239 50 D CA 0.288 54.223 54.000 -0.108 0.000 0.925 50 D CB 1.162 41.895 40.800 -0.111 0.000 1.145 50 D HN 1.221 nan 8.370 nan 0.000 0.542 51 K N 0.445 120.781 120.400 -0.106 0.000 2.397 51 K HA 0.514 4.837 4.320 0.005 0.000 0.202 51 K C 1.939 178.451 176.600 -0.148 0.000 1.022 51 K CA 0.637 56.867 56.287 -0.094 0.000 1.141 51 K CB -0.132 32.322 32.500 -0.076 0.000 0.857 51 K HN 0.463 nan 8.250 nan 0.000 0.514 52 V N 1.412 121.182 119.914 -0.240 0.000 2.252 52 V HA -0.325 3.797 4.120 0.005 0.000 0.249 52 V C 2.279 178.224 176.094 -0.248 0.000 1.056 52 V CA 2.493 64.606 62.300 -0.311 0.000 1.022 52 V CB -0.528 31.060 31.823 -0.391 0.000 0.641 52 V HN 0.857 nan 8.190 nan 0.000 0.445 53 H N -0.941 118.115 119.070 -0.024 0.000 2.428 53 H HA -0.071 4.483 4.556 -0.003 0.000 0.296 53 H C 2.267 177.585 175.328 -0.016 0.000 1.062 53 H CA 1.227 57.269 56.048 -0.010 0.000 1.350 53 H CB 0.158 29.916 29.762 -0.007 0.000 1.403 53 H HN 0.462 nan 8.280 nan 0.000 0.533 54 E N 1.242 121.482 120.200 0.068 0.000 2.358 54 E HA -0.071 4.282 4.350 0.005 0.000 0.195 54 E C 0.065 176.657 176.600 -0.013 0.000 1.010 54 E CA 0.004 56.420 56.400 0.027 0.000 0.856 54 E CB 0.278 29.986 29.700 0.014 0.000 0.795 54 E HN 0.265 nan 8.360 nan 0.000 0.504 55 R N -1.117 119.348 120.500 -0.058 0.000 3.423 55 R HA -0.163 4.180 4.340 0.005 0.000 0.271 55 R C -0.390 175.849 176.300 -0.101 0.000 1.093 55 R CA 0.776 56.809 56.100 -0.113 0.000 0.730 55 R CB -2.564 27.699 30.300 -0.061 0.000 1.190 55 R HN 0.086 nan 8.270 nan 0.000 0.437 56 K N 0.364 120.708 120.400 -0.095 0.000 2.234 56 K HA 0.470 4.793 4.320 0.005 0.000 0.282 56 K C 0.440 176.980 176.600 -0.100 0.000 1.039 56 K CA -0.079 56.159 56.287 -0.082 0.000 0.928 56 K CB 0.755 33.220 32.500 -0.059 0.000 1.039 56 K HN 0.336 nan 8.250 nan 0.000 0.470 57 c N 1.093 119.633 118.600 -0.099 0.000 2.352 57 c HA 0.902 5.475 4.570 0.005 0.000 0.387 57 c C 1.747 175.805 174.090 -0.053 0.000 1.294 57 c CA -0.004 56.283 56.329 -0.070 0.000 2.137 57 c CB 1.597 44.082 42.510 -0.043 0.000 2.146 57 c HN 1.067 nan 8.230 nan 0.000 0.559 58 G N -0.375 108.441 108.800 0.026 0.000 2.940 58 G HA2 0.592 4.555 3.960 0.005 0.000 0.164 58 G HA3 0.592 4.555 3.960 0.005 0.000 0.164 58 G C -0.259 174.709 174.900 0.113 0.000 1.326 58 G CA 0.089 45.218 45.100 0.047 0.000 1.020 58 G HN 1.143 nan 8.290 nan 0.000 0.586 59 A N -0.951 121.936 122.820 0.111 0.000 2.520 59 A HA 0.414 4.736 4.320 0.005 0.000 0.235 59 A C 0.648 178.273 177.584 0.068 0.000 1.065 59 A CA -0.059 51.997 52.037 0.032 0.000 0.764 59 A CB 0.272 19.229 19.000 -0.072 0.000 1.002 59 A HN 1.323 nan 8.150 nan 0.000 0.502 60 V N 3.025 122.913 119.914 -0.044 0.000 2.872 60 V HA 0.231 4.354 4.120 0.005 0.000 0.307 60 V C 0.551 176.548 176.094 -0.162 0.000 1.072 60 V CA 0.340 62.533 62.300 -0.179 0.000 1.148 60 V CB 0.267 32.041 31.823 -0.081 0.000 0.954 60 V HN 0.928 nan 8.190 nan 0.000 0.490 61 R N 4.456 124.820 120.500 -0.226 0.000 2.637 61 R HA 0.378 4.720 4.340 0.005 0.000 0.291 61 R C 0.387 176.621 176.300 -0.109 0.000 0.963 61 R CA -0.586 55.412 56.100 -0.171 0.000 0.901 61 R CB 2.123 32.242 30.300 -0.301 0.000 1.160 61 R HN 0.885 nan 8.270 nan 0.000 0.457 62 E N 1.709 121.903 120.200 -0.010 0.000 2.021 62 E HA -0.148 4.205 4.350 0.005 0.000 0.191 62 E C 0.993 177.555 176.600 -0.063 0.000 0.971 62 E CA 0.881 57.248 56.400 -0.055 0.000 0.825 62 E CB 0.314 30.116 29.700 0.169 0.000 0.788 62 E HN 0.465 nan 8.360 nan 0.000 0.460 63 Q N -0.492 119.325 119.800 0.029 0.000 2.084 63 Q HA -0.131 4.212 4.340 0.005 0.000 0.202 63 Q C 1.605 177.576 176.000 -0.049 0.000 0.978 63 Q CA 1.500 57.301 55.803 -0.003 0.000 0.844 63 Q CB -0.161 28.632 28.738 0.092 0.000 0.898 63 Q HN 0.385 nan 8.270 nan 0.000 0.426 64 Y N -1.213 119.010 120.300 -0.127 0.000 2.511 64 Y HA 0.216 4.767 4.550 0.002 0.000 0.279 64 Y C 1.577 177.421 175.900 -0.093 0.000 1.157 64 Y CA 0.628 58.679 58.100 -0.081 0.000 1.300 64 Y CB 0.274 38.688 38.460 -0.077 0.000 1.052 64 Y HN 0.135 nan 8.280 nan 0.000 0.529 65 G N -0.917 107.850 108.800 -0.054 0.000 2.446 65 G HA2 0.058 4.021 3.960 0.005 0.000 0.202 65 G HA3 0.058 4.021 3.960 0.005 0.000 0.202 65 G C 1.234 176.020 174.900 -0.191 0.000 1.842 65 G CA 0.126 45.141 45.100 -0.141 0.000 0.703 65 G HN -0.047 nan 8.290 nan 0.000 0.731 66 I N 1.528 121.975 120.570 -0.205 0.000 2.145 66 I HA -0.240 3.932 4.170 0.005 0.000 0.244 66 I C 2.756 178.873 176.117 0.001 0.000 1.075 66 I CA 1.539 62.766 61.300 -0.122 0.000 1.332 66 I CB -1.237 36.458 38.000 -0.509 0.000 1.033 66 I HN 0.368 nan 8.210 nan 0.000 0.410 67 Q N -0.129 119.609 119.800 -0.103 0.000 2.119 67 Q HA -0.159 4.184 4.340 0.005 0.000 0.201 67 Q C 2.441 178.328 176.000 -0.190 0.000 0.972 67 Q CA 1.228 56.971 55.803 -0.099 0.000 0.847 67 Q CB -0.037 28.540 28.738 -0.269 0.000 0.903 67 Q HN 0.506 nan 8.270 nan 0.000 0.433 68 R N -0.326 119.916 120.500 -0.431 0.000 2.073 68 R HA -0.071 4.272 4.340 0.005 0.000 0.229 68 R C 2.357 178.128 176.300 -0.883 0.000 1.120 68 R CA 1.097 56.697 56.100 -0.834 0.000 0.967 68 R CB -0.370 29.228 30.300 -1.170 0.000 0.862 68 R HN 0.082 nan 8.270 nan 0.000 0.436 69 V N 1.757 121.358 119.914 -0.521 0.000 2.282 69 V HA -0.264 3.858 4.120 0.005 0.000 0.249 69 V C 2.276 178.460 176.094 0.150 0.000 1.057 69 V CA 1.843 64.144 62.300 0.002 0.000 1.032 69 V CB -0.406 31.593 31.823 0.293 0.000 0.645 69 V HN 0.292 nan 8.190 nan 0.000 0.447 70 E N -0.023 120.315 120.200 0.230 0.000 2.106 70 E HA -0.136 4.217 4.350 0.005 0.000 0.192 70 E C 2.361 179.247 176.600 0.477 0.000 0.984 70 E CA 1.422 58.089 56.400 0.445 0.000 0.806 70 E CB -0.533 29.555 29.700 0.647 0.000 0.750 70 E HN 0.585 nan 8.360 nan 0.000 0.458 71 A N 1.070 124.128 122.820 0.397 0.000 1.902 71 A HA -0.202 4.121 4.320 0.005 0.000 0.217 71 A C 2.246 179.947 177.584 0.196 0.000 1.181 71 A CA 1.958 54.184 52.037 0.315 0.000 0.623 71 A CB -0.476 18.439 19.000 -0.141 0.000 0.818 71 A HN 0.251 nan 8.150 nan 0.000 0.443 72 M N -0.145 119.521 119.600 0.109 0.000 2.067 72 M HA -0.088 4.395 4.480 0.005 0.000 0.260 72 M C 1.895 178.282 176.300 0.144 0.000 1.069 72 M CA 1.741 57.145 55.300 0.173 0.000 1.117 72 M CB -0.567 32.246 32.600 0.356 0.000 1.334 72 M HN 0.358 nan 8.290 nan 0.000 0.407 73 L N -1.168 120.162 121.223 0.178 0.000 2.012 73 L HA -0.260 4.083 4.340 0.005 0.000 0.210 73 L C 2.660 179.554 176.870 0.041 0.000 1.073 73 L CA 1.906 56.828 54.840 0.136 0.000 0.748 73 L CB -1.058 41.119 42.059 0.198 0.000 0.891 73 L HN 0.466 nan 8.230 nan 0.000 0.431 74 H N -0.645 118.349 119.070 -0.127 0.000 2.436 74 H HA -0.083 4.475 4.556 0.004 0.000 0.294 74 H C 2.174 177.373 175.328 -0.216 0.000 1.048 74 H CA 1.666 57.491 56.048 -0.372 0.000 1.353 74 H CB 0.023 29.230 29.762 -0.926 0.000 1.414 74 H HN 0.108 nan 8.280 nan 0.000 0.536 75 T N 1.023 115.522 114.554 -0.090 0.000 2.720 75 T HA -0.133 4.219 4.350 0.005 0.000 0.268 75 T C 2.187 176.686 174.700 -0.336 0.000 1.037 75 T CA 1.438 63.429 62.100 -0.182 0.000 1.144 75 T CB -0.267 68.609 68.868 0.012 0.000 0.864 75 T HN 0.258 nan 8.240 nan 0.000 0.444 76 L N 0.579 121.666 121.223 -0.227 0.000 2.046 76 L HA -0.094 4.249 4.340 0.005 0.000 0.208 76 L C 2.754 179.481 176.870 -0.238 0.000 1.077 76 L CA 1.446 56.156 54.840 -0.216 0.000 0.747 76 L CB -0.608 41.384 42.059 -0.111 0.000 0.896 76 L HN 0.356 nan 8.230 nan 0.000 0.432 77 E N 0.023 120.071 120.200 -0.253 0.000 2.085 77 E HA -0.252 4.101 4.350 0.005 0.000 0.194 77 E C 2.351 178.747 176.600 -0.339 0.000 0.994 77 E CA 1.254 57.498 56.400 -0.259 0.000 0.801 77 E CB -0.038 29.512 29.700 -0.250 0.000 0.743 77 E HN 0.404 nan 8.360 nan 0.000 0.453 78 R N 0.224 120.419 120.500 -0.508 0.000 2.075 78 R HA -0.076 4.266 4.340 0.005 0.000 0.232 78 R C 2.412 178.515 176.300 -0.327 0.000 1.126 78 R CA 0.977 56.785 56.100 -0.487 0.000 0.963 78 R CB -0.204 29.675 30.300 -0.701 0.000 0.858 78 R HN 0.179 nan 8.270 nan 0.000 0.435 79 I N 1.229 121.591 120.570 -0.346 0.000 2.179 79 I HA -0.294 3.879 4.170 0.005 0.000 0.242 79 I C 1.552 177.538 176.117 -0.218 0.000 1.088 79 I CA 1.152 62.270 61.300 -0.303 0.000 1.357 79 I CB -0.323 37.430 38.000 -0.411 0.000 1.051 79 I HN 0.155 nan 8.210 nan 0.000 0.409 80 N N 0.290 118.872 118.700 -0.198 0.000 2.364 80 N HA -0.112 4.631 4.740 0.005 0.000 0.183 80 N C 1.833 177.272 175.510 -0.119 0.000 1.022 80 N CA 1.083 54.049 53.050 -0.139 0.000 0.883 80 N CB -0.181 38.235 38.487 -0.117 0.000 0.965 80 N HN 0.230 nan 8.380 nan 0.000 0.438 81 S N -0.197 115.419 115.700 -0.141 0.000 2.478 81 S HA -0.030 4.442 4.470 0.005 0.000 0.222 81 S C 0.347 174.886 174.600 -0.102 0.000 1.008 81 S CA -0.210 57.922 58.200 -0.115 0.000 0.928 81 S CB 0.165 63.287 63.200 -0.131 0.000 0.781 81 S HN 0.281 nan 8.310 nan 0.000 0.518 82 D N 2.412 122.741 120.400 -0.119 0.000 2.325 82 D HA 0.152 4.794 4.640 0.005 0.000 0.251 82 D C -1.780 174.471 176.300 -0.082 0.000 1.196 82 D CA -2.103 51.839 54.000 -0.097 0.000 0.866 82 D CB 1.421 42.160 40.800 -0.102 0.000 1.101 82 D HN 0.067 nan 8.370 nan 0.000 0.476 83 P HA -0.022 nan 4.420 nan 0.000 0.240 83 P C 1.002 178.289 177.300 -0.022 0.000 1.190 83 P CA 0.576 63.654 63.100 -0.035 0.000 0.781 83 P CB -0.004 31.682 31.700 -0.023 0.000 0.931 84 T N -3.269 111.261 114.554 -0.040 0.000 3.085 84 T HA 0.086 4.439 4.350 0.005 0.000 0.263 84 T C 0.552 175.171 174.700 -0.134 0.000 1.127 84 T CA 0.142 62.220 62.100 -0.038 0.000 1.103 84 T CB -0.400 68.450 68.868 -0.030 0.000 0.921 84 T HN -0.060 nan 8.240 nan 0.000 0.510 85 L N 1.766 122.877 121.223 -0.186 0.000 2.372 85 L HA 0.526 4.869 4.340 0.005 0.000 0.273 85 L C -0.538 176.248 176.870 -0.140 0.000 0.989 85 L CA -1.111 53.502 54.840 -0.377 0.000 0.841 85 L CB 0.899 42.686 42.059 -0.454 0.000 1.225 85 L HN 0.238 nan 8.230 nan 0.000 0.414 86 L N 6.233 127.549 121.223 0.156 0.000 3.746 86 L HA -0.148 4.195 4.340 0.005 0.000 0.542 86 L C -2.061 174.834 176.870 0.041 0.000 1.268 86 L CA -0.306 54.627 54.840 0.154 0.000 0.818 86 L CB -1.173 40.898 42.059 0.021 0.000 1.472 86 L HN 0.498 nan 8.230 nan 0.000 0.843 87 P HA 0.080 nan 4.420 nan 0.000 0.271 87 P C 0.655 177.954 177.300 -0.002 0.000 1.216 87 P CA 0.245 63.354 63.100 0.014 0.000 0.776 87 P CB 1.154 32.869 31.700 0.026 0.000 0.881 88 N N 0.244 118.936 118.700 -0.014 0.000 2.955 88 N HA -0.178 4.565 4.740 0.005 0.000 0.230 88 N C -0.581 174.917 175.510 -0.020 0.000 0.891 88 N CA 0.903 53.943 53.050 -0.017 0.000 1.002 88 N CB -1.382 37.097 38.487 -0.014 0.000 1.063 88 N HN 0.430 nan 8.380 nan 0.000 0.601 89 I N 0.820 121.377 120.570 -0.022 0.000 2.359 89 I HA 0.209 4.381 4.170 0.005 0.000 0.294 89 I C 0.080 176.174 176.117 -0.038 0.000 0.987 89 I CA -0.402 60.882 61.300 -0.027 0.000 1.225 89 I CB 1.600 39.586 38.000 -0.024 0.000 1.366 89 I HN -0.034 nan 8.210 nan 0.000 0.466 90 T N 7.324 121.856 114.554 -0.035 0.000 2.767 90 T HA 0.452 4.804 4.350 0.005 0.000 0.288 90 T C -0.028 174.646 174.700 -0.043 0.000 0.963 90 T CA -0.465 61.610 62.100 -0.042 0.000 1.019 90 T CB 0.610 69.459 68.868 -0.032 0.000 0.923 90 T HN 0.276 nan 8.240 nan 0.000 0.468 91 L N 3.367 124.554 121.223 -0.060 0.000 2.265 91 L HA 0.584 4.927 4.340 0.005 0.000 0.288 91 L C 1.045 177.892 176.870 -0.038 0.000 1.058 91 L CA -0.461 54.344 54.840 -0.058 0.000 0.809 91 L CB 0.767 42.772 42.059 -0.091 0.000 1.179 91 L HN 0.747 nan 8.230 nan 0.000 0.429 92 G N 1.757 110.548 108.800 -0.016 0.000 2.820 92 G HA2 0.676 4.639 3.960 0.005 0.000 0.291 92 G HA3 0.676 4.639 3.960 0.005 0.000 0.291 92 G C -0.914 174.004 174.900 0.028 0.000 1.323 92 G CA -0.460 44.648 45.100 0.013 0.000 1.055 92 G HN 0.823 nan 8.290 nan 0.000 0.520 93 C N -2.063 117.281 119.300 0.073 0.000 3.241 93 C HA 0.860 5.322 4.460 0.005 0.000 0.312 93 C C -0.886 174.203 174.990 0.166 0.000 1.350 93 C CA -1.064 58.009 59.018 0.092 0.000 1.415 93 C CB 1.271 29.071 27.740 0.100 0.000 1.770 93 C HN 0.849 nan 8.230 nan 0.000 0.466 94 E N 0.909 121.210 120.200 0.168 0.000 2.279 94 E HA 0.639 4.992 4.350 0.005 0.000 0.252 94 E C -1.421 175.348 176.600 0.282 0.000 0.894 94 E CA -0.333 56.222 56.400 0.259 0.000 0.785 94 E CB 1.032 30.951 29.700 0.364 0.000 1.237 94 E HN 0.686 nan 8.360 nan 0.000 0.418 95 I N 4.425 125.145 120.570 0.249 0.000 2.339 95 I HA 0.428 4.601 4.170 0.005 0.000 0.290 95 I C 0.169 176.524 176.117 0.397 0.000 0.994 95 I CA -0.490 61.003 61.300 0.323 0.000 1.191 95 I CB 1.149 39.411 38.000 0.437 0.000 1.343 95 I HN 0.312 nan 8.210 nan 0.000 0.458 96 R N 3.210 123.895 120.500 0.307 0.000 2.803 96 R HA 0.370 4.713 4.340 0.005 0.000 0.276 96 R C -1.132 175.249 176.300 0.135 0.000 0.978 96 R CA -1.050 55.193 56.100 0.239 0.000 0.939 96 R CB 1.983 32.295 30.300 0.020 0.000 1.179 96 R HN 0.428 nan 8.270 nan 0.000 0.472 97 D N 0.360 120.832 120.400 0.120 0.000 2.295 97 D HA 0.050 4.692 4.640 0.005 0.000 0.248 97 D C 0.700 177.034 176.300 0.055 0.000 1.154 97 D CA 0.028 54.035 54.000 0.011 0.000 0.857 97 D CB 1.404 42.216 40.800 0.020 0.000 1.117 97 D HN 0.529 nan 8.370 nan 0.000 0.468 98 S N 1.546 117.290 115.700 0.073 0.000 2.486 98 S HA -0.038 4.434 4.470 0.005 0.000 0.220 98 S C 1.420 176.111 174.600 0.153 0.000 1.011 98 S CA 0.280 58.538 58.200 0.096 0.000 0.921 98 S CB -0.504 62.749 63.200 0.088 0.000 0.785 98 S HN 0.687 nan 8.310 nan 0.000 0.517 99 c N 0.763 119.464 118.600 0.168 0.000 4.233 99 c HA -0.159 4.414 4.570 0.005 0.000 0.292 99 c C 0.742 175.047 174.090 0.357 0.000 1.469 99 c CA 0.407 56.862 56.329 0.209 0.000 2.013 99 c CB -3.113 39.483 42.510 0.143 0.000 1.282 99 c HN 0.907 nan 8.230 nan 0.000 0.796 100 W N 0.057 121.425 121.300 0.113 0.000 5.770 100 W HA -0.195 4.465 4.660 0.001 0.000 0.389 100 W C -0.046 176.564 176.519 0.150 0.000 1.469 100 W CA 1.928 59.342 57.345 0.115 0.000 0.975 100 W CB -1.475 28.041 29.460 0.094 0.000 2.622 100 W HN 0.839 nan 8.180 nan 0.000 1.500 101 H N 0.288 119.432 119.070 0.123 0.000 2.759 101 H HA 0.237 4.793 4.556 0.000 0.000 0.354 101 H C 1.018 176.357 175.328 0.018 0.000 1.074 101 H CA 0.437 56.536 56.048 0.085 0.000 1.226 101 H CB 1.774 31.592 29.762 0.094 0.000 1.648 101 H HN -0.170 nan 8.280 nan 0.000 0.529 102 S N 2.925 118.456 115.700 -0.281 0.000 2.359 102 S HA -0.195 4.278 4.470 0.005 0.000 0.224 102 S C 2.102 176.695 174.600 -0.013 0.000 1.035 102 S CA 1.465 59.576 58.200 -0.148 0.000 1.018 102 S CB -0.075 63.022 63.200 -0.172 0.000 0.876 102 S HN 0.699 nan 8.310 nan 0.000 0.448 103 A N 1.334 124.202 122.820 0.079 0.000 1.855 103 A HA -0.019 4.304 4.320 0.005 0.000 0.215 103 A C 2.383 180.073 177.584 0.177 0.000 1.191 103 A CA 1.548 53.695 52.037 0.185 0.000 0.613 103 A CB -1.101 18.058 19.000 0.264 0.000 0.829 103 A HN 0.314 nan 8.150 nan 0.000 0.442 104 V N 0.230 120.301 119.914 0.262 0.000 2.282 104 V HA -0.337 3.786 4.120 0.005 0.000 0.249 104 V C 3.064 179.200 176.094 0.071 0.000 1.057 104 V CA 2.267 64.639 62.300 0.120 0.000 1.032 104 V CB -1.463 30.422 31.823 0.102 0.000 0.645 104 V HN 0.633 nan 8.190 nan 0.000 0.447 105 A N -0.402 122.465 122.820 0.080 0.000 1.908 105 A HA -0.214 4.109 4.320 0.005 0.000 0.218 105 A C 2.182 179.771 177.584 0.008 0.000 1.181 105 A CA 2.238 54.293 52.037 0.030 0.000 0.627 105 A CB -0.591 18.418 19.000 0.016 0.000 0.818 105 A HN 0.458 nan 8.150 nan 0.000 0.445 106 L N 0.036 121.273 121.223 0.023 0.000 2.027 106 L HA -0.137 4.206 4.340 0.005 0.000 0.206 106 L C 2.334 179.203 176.870 -0.002 0.000 1.074 106 L CA 2.603 57.456 54.840 0.021 0.000 0.745 106 L CB -0.658 41.422 42.059 0.034 0.000 0.898 106 L HN 0.615 nan 8.230 nan 0.000 0.433 107 E N -1.080 119.122 120.200 0.004 0.000 2.049 107 E HA -0.292 4.061 4.350 0.005 0.000 0.198 107 E C 2.037 178.593 176.600 -0.074 0.000 1.007 107 E CA 1.614 58.005 56.400 -0.015 0.000 0.809 107 E CB -0.053 29.651 29.700 0.007 0.000 0.749 107 E HN 0.542 nan 8.360 nan 0.000 0.450 108 Q N 0.128 119.865 119.800 -0.105 0.000 2.119 108 Q HA -0.066 4.276 4.340 0.005 0.000 0.201 108 Q C 2.349 178.085 176.000 -0.440 0.000 0.972 108 Q CA 1.188 56.850 55.803 -0.236 0.000 0.847 108 Q CB -0.231 28.384 28.738 -0.206 0.000 0.903 108 Q HN 0.190 nan 8.270 nan 0.000 0.433 109 S N 0.898 116.434 115.700 -0.273 0.000 2.399 109 S HA -0.068 4.405 4.470 0.005 0.000 0.231 109 S C 1.995 176.522 174.600 -0.121 0.000 1.022 109 S CA 0.657 58.754 58.200 -0.172 0.000 0.983 109 S CB -0.173 63.056 63.200 0.048 0.000 0.803 109 S HN 0.308 nan 8.310 nan 0.000 0.480 110 I N 1.592 122.094 120.570 -0.113 0.000 2.361 110 I HA -0.141 4.032 4.170 0.005 0.000 0.251 110 I C 2.306 178.352 176.117 -0.119 0.000 1.133 110 I CA 0.934 62.178 61.300 -0.093 0.000 1.413 110 I CB -0.241 37.731 38.000 -0.047 0.000 1.073 110 I HN 0.143 nan 8.210 nan 0.000 0.424 111 E N 0.418 120.512 120.200 -0.176 0.000 2.204 111 E HA -0.176 4.177 4.350 0.005 0.000 0.195 111 E C 2.074 178.633 176.600 -0.067 0.000 0.990 111 E CA 1.226 57.538 56.400 -0.146 0.000 0.821 111 E CB -0.293 29.293 29.700 -0.190 0.000 0.750 111 E HN 0.419 nan 8.360 nan 0.000 0.477 112 F N 0.631 120.548 119.950 -0.055 0.000 2.234 112 F HA -0.081 4.472 4.527 0.044 0.000 0.299 112 F C 2.053 177.762 175.800 -0.151 0.000 1.087 112 F CA 0.598 58.554 58.000 -0.074 0.000 1.340 112 F CB -0.588 38.372 39.000 -0.067 0.000 1.031 112 F HN 0.038 nan 8.300 nan 0.000 0.500 113 I N -1.056 119.467 120.570 -0.079 0.000 3.891 113 I HA 0.217 4.390 4.170 0.005 0.000 0.331 113 I C 0.593 176.541 176.117 -0.282 0.000 1.406 113 I CA -0.045 61.032 61.300 -0.372 0.000 1.139 113 I CB -0.503 36.911 38.000 -0.976 0.000 1.056 113 I HN 0.027 nan 8.210 nan 0.000 0.399 114 R N -0.129 120.302 120.500 -0.114 0.000 3.194 114 R HA 0.518 4.861 4.340 0.005 0.000 0.306 114 R C -0.956 175.334 176.300 -0.016 0.000 1.347 114 R CA -0.404 55.662 56.100 -0.057 0.000 1.540 114 R CB 0.058 30.334 30.300 -0.038 0.000 1.352 114 R HN 0.163 nan 8.270 nan 0.000 0.621 142 P HA 0.120 nan 4.420 nan 0.000 0.266 142 P C -0.369 176.930 177.300 -0.001 0.000 1.195 142 P CA -0.281 62.825 63.100 0.010 0.000 0.768 142 P CB 0.424 32.131 31.700 0.012 0.000 0.838 143 I N 2.900 123.461 120.570 -0.015 0.000 2.441 143 I HA -0.009 4.164 4.170 0.005 0.000 0.287 143 I C 1.522 177.597 176.117 -0.070 0.000 1.049 143 I CA -0.210 61.045 61.300 -0.074 0.000 1.381 143 I CB 1.210 39.113 38.000 -0.161 0.000 1.409 143 I HN 0.157 nan 8.210 nan 0.000 0.523 144 V N 5.234 125.106 119.914 -0.070 0.000 3.263 144 V HA 0.342 4.465 4.120 0.005 0.000 0.248 144 V C 0.841 176.919 176.094 -0.026 0.000 1.145 144 V CA 0.712 62.995 62.300 -0.028 0.000 1.107 144 V CB 0.716 32.532 31.823 -0.011 0.000 0.797 144 V HN 0.912 nan 8.190 nan 0.000 0.467 145 G N -0.898 107.855 108.800 -0.077 0.000 2.646 145 G HA2 0.574 4.537 3.960 0.005 0.000 0.291 145 G HA3 0.574 4.537 3.960 0.005 0.000 0.291 145 G C -2.115 172.696 174.900 -0.149 0.000 1.445 145 G CA -0.329 44.735 45.100 -0.061 0.000 0.814 145 G HN -0.149 nan 8.290 nan 0.000 0.495 146 V N 1.657 121.504 119.914 -0.111 0.000 2.638 146 V HA 0.474 4.597 4.120 0.005 0.000 0.306 146 V C -0.604 175.453 176.094 -0.062 0.000 1.052 146 V CA -0.862 61.342 62.300 -0.161 0.000 0.885 146 V CB 1.739 33.469 31.823 -0.155 0.000 0.999 146 V HN 0.635 nan 8.190 nan 0.000 0.424 147 I N 4.069 124.606 120.570 -0.054 0.000 2.353 147 I HA 0.770 4.943 4.170 0.005 0.000 0.293 147 I C 0.835 176.983 176.117 0.052 0.000 0.992 147 I CA 0.571 61.899 61.300 0.047 0.000 1.268 147 I CB 0.578 38.643 38.000 0.107 0.000 1.387 147 I HN 0.938 nan 8.210 nan 0.000 0.478 148 G N 8.485 117.358 108.800 0.122 0.000 2.627 148 G HA2 -0.090 3.873 3.960 0.005 0.000 0.214 148 G HA3 -0.090 3.873 3.960 0.005 0.000 0.214 148 G C -3.092 171.776 174.900 -0.054 0.000 1.331 148 G CA -0.821 44.290 45.100 0.018 0.000 0.891 148 G HN 0.458 nan 8.290 nan 0.000 0.539 149 P HA 0.400 nan 4.420 nan 0.000 0.302 149 P C 1.172 178.245 177.300 -0.379 0.000 1.307 149 P CA 0.763 63.776 63.100 -0.145 0.000 0.754 149 P CB 0.580 32.206 31.700 -0.122 0.000 1.298 150 G N -0.895 107.680 108.800 -0.374 0.000 2.426 150 G HA2 -0.044 3.919 3.960 0.005 0.000 0.214 150 G HA3 -0.044 3.919 3.960 0.005 0.000 0.214 150 G C 0.734 175.273 174.900 -0.600 0.000 1.156 150 G CA 0.556 45.383 45.100 -0.456 0.000 0.802 150 G HN 0.630 nan 8.290 nan 0.000 0.534 151 S N -0.331 114.800 115.700 -0.948 0.000 2.508 151 S HA 0.451 4.924 4.470 0.005 0.000 0.284 151 S C 1.509 175.826 174.600 -0.471 0.000 1.192 151 S CA 0.133 57.804 58.200 -0.882 0.000 1.070 151 S CB 1.667 63.994 63.200 -1.456 0.000 1.004 151 S HN 0.091 nan 8.310 nan 0.000 0.493 152 S N 3.172 118.698 115.700 -0.290 0.000 2.353 152 S HA -0.137 4.336 4.470 0.005 0.000 0.222 152 S C 2.242 176.702 174.600 -0.234 0.000 1.035 152 S CA 1.893 59.961 58.200 -0.220 0.000 1.025 152 S CB -0.641 62.509 63.200 -0.084 0.000 0.902 152 S HN 0.987 nan 8.310 nan 0.000 0.440 153 S N 1.190 116.792 115.700 -0.163 0.000 2.402 153 S HA -0.025 4.448 4.470 0.005 0.000 0.229 153 S C 1.850 176.353 174.600 -0.161 0.000 1.021 153 S CA 0.986 59.106 58.200 -0.133 0.000 0.974 153 S CB -0.617 62.550 63.200 -0.055 0.000 0.800 153 S HN 0.275 nan 8.310 nan 0.000 0.484 154 V N 2.383 122.161 119.914 -0.228 0.000 2.427 154 V HA -0.062 4.061 4.120 0.005 0.000 0.248 154 V C 3.153 179.145 176.094 -0.171 0.000 1.051 154 V CA 1.606 63.776 62.300 -0.217 0.000 1.048 154 V CB -1.496 30.136 31.823 -0.319 0.000 0.666 154 V HN 0.674 nan 8.190 nan 0.000 0.456 155 A N -0.079 122.614 122.820 -0.212 0.000 1.898 155 A HA -0.120 4.203 4.320 0.005 0.000 0.216 155 A C 2.184 179.653 177.584 -0.191 0.000 1.181 155 A CA 1.571 53.514 52.037 -0.157 0.000 0.620 155 A CB -0.498 18.412 19.000 -0.150 0.000 0.819 155 A HN 0.468 nan 8.150 nan 0.000 0.442 156 I N -0.720 119.674 120.570 -0.294 0.000 2.087 156 I HA -0.360 3.813 4.170 0.005 0.000 0.240 156 I C 2.785 178.890 176.117 -0.021 0.000 1.054 156 I CA 2.040 63.208 61.300 -0.220 0.000 1.311 156 I CB -0.315 37.569 38.000 -0.193 0.000 1.024 156 I HN 0.350 nan 8.210 nan 0.000 0.402 157 Q N 0.446 120.229 119.800 -0.029 0.000 2.135 157 Q HA -0.167 4.176 4.340 0.005 0.000 0.204 157 Q C 2.039 178.065 176.000 0.044 0.000 0.981 157 Q CA 1.837 57.648 55.803 0.013 0.000 0.856 157 Q CB -0.326 28.406 28.738 -0.011 0.000 0.902 157 Q HN 0.412 nan 8.270 nan 0.000 0.425 158 V N 0.118 120.052 119.914 0.035 0.000 2.453 158 V HA -0.194 3.929 4.120 0.005 0.000 0.247 158 V C 2.213 178.382 176.094 0.124 0.000 1.048 158 V CA 1.740 64.088 62.300 0.079 0.000 1.049 158 V CB -0.527 31.340 31.823 0.073 0.000 0.672 158 V HN 0.397 nan 8.190 nan 0.000 0.457 159 Q N 1.146 121.024 119.800 0.130 0.000 2.119 159 Q HA -0.176 4.166 4.340 0.005 0.000 0.201 159 Q C 1.794 177.919 176.000 0.208 0.000 0.972 159 Q CA 2.173 58.100 55.803 0.206 0.000 0.847 159 Q CB -0.727 28.142 28.738 0.217 0.000 0.903 159 Q HN 0.753 nan 8.270 nan 0.000 0.433 160 N N -0.699 118.108 118.700 0.177 0.000 2.205 160 N HA -0.153 4.590 4.740 0.005 0.000 0.186 160 N C 1.448 177.028 175.510 0.118 0.000 1.015 160 N CA 1.009 54.139 53.050 0.134 0.000 0.862 160 N CB -0.088 38.463 38.487 0.106 0.000 0.986 160 N HN 0.222 nan 8.380 nan 0.000 0.429 161 L N 0.835 122.143 121.223 0.141 0.000 2.102 161 L HA 0.053 4.396 4.340 0.005 0.000 0.202 161 L C 1.803 178.824 176.870 0.251 0.000 1.076 161 L CA 1.070 56.024 54.840 0.190 0.000 0.761 161 L CB -0.179 41.984 42.059 0.173 0.000 0.921 161 L HN 0.131 nan 8.230 nan 0.000 0.444 162 L N -0.195 121.146 121.223 0.197 0.000 2.083 162 L HA -0.222 4.121 4.340 0.005 0.000 0.209 162 L C 2.732 179.641 176.870 0.065 0.000 1.083 162 L CA 1.639 56.584 54.840 0.174 0.000 0.752 162 L CB -0.906 41.242 42.059 0.148 0.000 0.899 162 L HN 0.526 nan 8.230 nan 0.000 0.433 163 Q N 0.537 120.367 119.800 0.050 0.000 2.181 163 Q HA -0.223 4.120 4.340 0.005 0.000 0.205 163 Q C 2.059 177.928 176.000 -0.218 0.000 0.980 163 Q CA 1.588 57.337 55.803 -0.091 0.000 0.862 163 Q CB -0.484 28.340 28.738 0.143 0.000 0.905 163 Q HN 0.538 nan 8.270 nan 0.000 0.429 164 L N -0.815 120.336 121.223 -0.121 0.000 2.362 164 L HA -0.006 4.337 4.340 0.005 0.000 0.219 164 L C 1.030 177.579 176.870 -0.536 0.000 1.134 164 L CA 0.728 55.386 54.840 -0.302 0.000 0.807 164 L CB -0.055 41.799 42.059 -0.340 0.000 0.927 164 L HN 0.193 nan 8.230 nan 0.000 0.447 165 F N -1.089 118.764 119.950 -0.163 0.000 2.688 165 F HA 0.219 4.752 4.527 0.010 0.000 0.310 165 F C 0.441 176.108 175.800 -0.221 0.000 1.098 165 F CA -0.593 57.326 58.000 -0.135 0.000 1.228 165 F CB 0.141 39.100 39.000 -0.068 0.000 1.042 165 F HN -0.002 nan 8.300 nan 0.000 0.557 166 N N 1.609 120.086 118.700 -0.372 0.000 2.738 166 N HA -0.214 4.529 4.740 0.005 0.000 0.249 166 N C -0.784 174.524 175.510 -0.336 0.000 1.047 166 N CA 0.699 53.317 53.050 -0.719 0.000 0.707 166 N CB -1.726 36.649 38.487 -0.187 0.000 0.937 166 N HN 0.333 nan 8.380 nan 0.000 0.545 167 I N 0.391 120.798 120.570 -0.271 0.000 2.390 167 I HA 0.287 4.460 4.170 0.005 0.000 0.283 167 I C -2.142 174.064 176.117 0.149 0.000 1.016 167 I CA -1.908 59.398 61.300 0.010 0.000 1.151 167 I CB 1.792 39.799 38.000 0.013 0.000 1.293 167 I HN -0.222 nan 8.210 nan 0.000 0.458 168 P HA 0.053 nan 4.420 nan 0.000 0.269 168 P C -1.049 176.324 177.300 0.120 0.000 1.209 168 P CA -0.217 63.042 63.100 0.264 0.000 0.776 168 P CB 0.530 32.346 31.700 0.193 0.000 0.876 169 Q N 2.435 122.284 119.800 0.083 0.000 2.321 169 Q HA 0.507 4.850 4.340 0.005 0.000 0.270 169 Q C -1.347 174.528 176.000 -0.208 0.000 1.032 169 Q CA -0.524 55.276 55.803 -0.005 0.000 0.784 169 Q CB 0.951 29.756 28.738 0.112 0.000 1.264 169 Q HN 0.395 nan 8.270 nan 0.000 0.448 170 I N 2.859 123.330 120.570 -0.165 0.000 2.382 170 I HA 0.550 4.723 4.170 0.005 0.000 0.286 170 I C -0.206 175.797 176.117 -0.190 0.000 1.002 170 I CA -0.832 60.331 61.300 -0.229 0.000 1.135 170 I CB 1.681 39.688 38.000 0.011 0.000 1.288 170 I HN 0.578 nan 8.210 nan 0.000 0.448 171 A N 5.151 127.733 122.820 -0.396 0.000 2.293 171 A HA 0.535 4.858 4.320 0.005 0.000 0.302 171 A C 0.002 177.525 177.584 -0.101 0.000 1.119 171 A CA -0.352 51.529 52.037 -0.260 0.000 0.823 171 A CB 0.413 19.282 19.000 -0.219 0.000 1.097 171 A HN 0.806 nan 8.150 nan 0.000 0.491 172 Y N -0.536 119.773 120.300 0.015 0.000 2.481 172 Y HA 0.275 4.826 4.550 0.002 0.000 0.258 172 Y C 1.246 177.107 175.900 -0.064 0.000 1.103 172 Y CA 0.569 58.695 58.100 0.043 0.000 1.287 172 Y CB 0.116 38.667 38.460 0.152 0.000 1.108 172 Y HN 0.553 nan 8.280 nan 0.000 0.529 173 S N -0.733 114.788 115.700 -0.298 0.000 2.800 173 S HA 0.570 5.043 4.470 0.005 0.000 0.266 173 S C 0.358 174.854 174.600 -0.174 0.000 1.029 173 S CA -0.128 57.968 58.200 -0.173 0.000 1.302 173 S CB -0.354 62.837 63.200 -0.015 0.000 1.212 173 S HN 0.410 nan 8.310 nan 0.000 0.683 174 A N 2.293 125.001 122.820 -0.185 0.000 2.302 174 A HA 0.600 4.923 4.320 0.005 0.000 0.295 174 A C 1.004 178.577 177.584 -0.018 0.000 1.235 174 A CA 0.161 52.128 52.037 -0.116 0.000 0.876 174 A CB 0.074 19.021 19.000 -0.088 0.000 1.133 174 A HN 0.648 nan 8.150 nan 0.000 0.533 175 T N -0.656 113.918 114.554 0.033 0.000 3.084 175 T HA 0.230 4.582 4.350 0.005 0.000 0.270 175 T C 0.734 175.512 174.700 0.129 0.000 1.008 175 T CA 0.424 62.590 62.100 0.109 0.000 0.900 175 T CB -0.232 68.757 68.868 0.202 0.000 1.084 175 T HN 0.660 nan 8.240 nan 0.000 0.538 176 S N 1.053 116.795 115.700 0.070 0.000 2.549 176 S HA 0.306 4.779 4.470 0.005 0.000 0.283 176 S C 1.496 176.066 174.600 -0.050 0.000 1.320 176 S CA -0.540 57.663 58.200 0.005 0.000 1.058 176 S CB 0.338 63.505 63.200 -0.056 0.000 0.882 176 S HN 0.405 nan 8.310 nan 0.000 0.498 177 M N 3.275 122.848 119.600 -0.046 0.000 2.106 177 M HA -0.169 4.314 4.480 0.005 0.000 0.259 177 M C 1.358 177.637 176.300 -0.036 0.000 1.068 177 M CA 1.975 57.255 55.300 -0.033 0.000 1.100 177 M CB -0.596 31.979 32.600 -0.042 0.000 1.351 177 M HN 0.671 nan 8.290 nan 0.000 0.404 178 D N 0.618 120.983 120.400 -0.058 0.000 2.149 178 D HA -0.190 4.453 4.640 0.005 0.000 0.194 178 D C 1.743 178.039 176.300 -0.007 0.000 1.001 178 D CA 1.302 55.300 54.000 -0.004 0.000 0.849 178 D CB -0.409 40.374 40.800 -0.030 0.000 0.939 178 D HN 0.344 nan 8.370 nan 0.000 0.449 179 L N 0.285 121.336 121.223 -0.285 0.000 2.549 179 L HA -0.069 4.274 4.340 0.005 0.000 0.229 179 L C 1.994 178.823 176.870 -0.068 0.000 1.158 179 L CA 0.434 54.962 54.840 -0.520 0.000 0.842 179 L CB -0.090 41.467 42.059 -0.837 0.000 0.952 179 L HN -0.043 nan 8.230 nan 0.000 0.452 180 S N -1.354 114.364 115.700 0.031 0.000 2.453 180 S HA -0.107 4.366 4.470 0.005 0.000 0.231 180 S C 0.822 175.495 174.600 0.122 0.000 1.005 180 S CA 0.338 58.587 58.200 0.083 0.000 0.949 180 S CB -0.259 62.975 63.200 0.057 0.000 0.774 180 S HN 0.372 nan 8.310 nan 0.000 0.510 181 D N 1.973 122.478 120.400 0.175 0.000 2.348 181 D HA 0.055 4.698 4.640 0.005 0.000 0.259 181 D C 0.760 177.143 176.300 0.137 0.000 1.296 181 D CA 0.077 54.157 54.000 0.134 0.000 0.931 181 D CB 0.456 41.311 40.800 0.091 0.000 1.067 181 D HN -0.116 nan 8.370 nan 0.000 0.503 182 K N 1.804 122.253 120.400 0.083 0.000 2.366 182 K HA -0.047 4.275 4.320 0.005 0.000 0.198 182 K C 1.830 178.437 176.600 0.011 0.000 1.044 182 K CA 0.638 56.967 56.287 0.070 0.000 0.973 182 K CB -0.370 32.158 32.500 0.047 0.000 0.767 182 K HN 0.573 nan 8.250 nan 0.000 0.475 183 T N -1.099 113.437 114.554 -0.031 0.000 2.904 183 T HA -0.008 4.345 4.350 0.005 0.000 0.267 183 T C 2.039 176.648 174.700 -0.151 0.000 1.059 183 T CA 0.689 62.749 62.100 -0.068 0.000 1.137 183 T CB -0.180 68.650 68.868 -0.063 0.000 0.879 183 T HN 0.062 nan 8.240 nan 0.000 0.467 184 L N -1.291 119.751 121.223 -0.301 0.000 2.249 184 L HA 0.335 4.678 4.340 0.005 0.000 0.207 184 L C 0.438 176.854 176.870 -0.757 0.000 1.090 184 L CA 0.547 54.983 54.840 -0.675 0.000 0.802 184 L CB 0.079 41.437 42.059 -1.169 0.000 0.947 184 L HN 0.206 nan 8.230 nan 0.000 0.453 185 F N -0.823 119.134 119.950 0.012 0.000 2.577 185 F HA 0.273 4.801 4.527 0.002 0.000 0.342 185 F C 1.288 177.153 175.800 0.107 0.000 1.479 185 F CA -0.750 57.275 58.000 0.042 0.000 1.110 185 F CB 0.032 38.992 39.000 -0.068 0.000 1.306 185 F HN -0.218 nan 8.300 nan 0.000 0.554 186 K N -0.129 120.392 120.400 0.201 0.000 2.097 186 K HA -0.154 4.168 4.320 0.005 0.000 0.206 186 K C 0.690 177.309 176.600 0.031 0.000 1.049 186 K CA 1.702 58.045 56.287 0.094 0.000 0.933 186 K CB -0.024 32.509 32.500 0.054 0.000 0.717 186 K HN 0.428 nan 8.250 nan 0.000 0.442 187 Y N -0.709 119.688 120.300 0.161 0.000 2.495 187 Y HA 0.127 4.682 4.550 0.007 0.000 0.293 187 Y C -0.324 175.676 175.900 0.167 0.000 1.186 187 Y CA -0.309 57.876 58.100 0.141 0.000 1.266 187 Y CB 0.166 38.702 38.460 0.127 0.000 1.101 187 Y HN -0.039 nan 8.280 nan 0.000 0.517 188 F N 1.069 121.084 119.950 0.107 0.000 2.467 188 F HA 0.660 5.188 4.527 0.002 0.000 0.336 188 F C -0.755 174.986 175.800 -0.098 0.000 1.123 188 F CA -1.035 56.977 58.000 0.021 0.000 0.964 188 F CB 0.745 39.760 39.000 0.024 0.000 1.136 188 F HN -0.193 nan 8.300 nan 0.000 0.447 189 M N 5.664 124.769 119.600 -0.825 0.000 2.691 189 M HA 0.624 5.106 4.480 0.005 0.000 0.293 189 M C -1.179 174.465 176.300 -1.093 0.000 1.259 189 M CA -0.762 54.011 55.300 -0.879 0.000 0.827 189 M CB 3.050 35.081 32.600 -0.948 0.000 1.753 189 M HN 0.643 nan 8.290 nan 0.000 0.465 190 R N -0.549 119.480 120.500 -0.786 0.000 2.739 190 R HA 0.671 5.013 4.340 0.005 0.000 0.271 190 R C -0.711 175.526 176.300 -0.104 0.000 1.010 190 R CA -0.995 54.861 56.100 -0.405 0.000 0.897 190 R CB 1.050 31.208 30.300 -0.236 0.000 1.236 190 R HN 0.543 nan 8.270 nan 0.000 0.466 191 V N -1.171 118.783 119.914 0.068 0.000 3.099 191 V HA 0.368 4.491 4.120 0.005 0.000 0.356 191 V C 0.118 176.218 176.094 0.010 0.000 1.364 191 V CA -0.019 62.408 62.300 0.211 0.000 1.229 191 V CB -0.203 31.822 31.823 0.337 0.000 1.227 191 V HN 0.494 nan 8.190 nan 0.000 0.493 192 V N -3.152 116.687 119.914 -0.125 0.000 2.971 192 V HA 0.797 4.920 4.120 0.005 0.000 0.309 192 V C -2.895 173.140 176.094 -0.099 0.000 1.130 192 V CA -2.309 59.822 62.300 -0.282 0.000 0.964 192 V CB 2.262 33.771 31.823 -0.523 0.000 1.029 192 V HN 0.115 nan 8.190 nan 0.000 0.427 193 P HA 0.255 nan 4.420 nan 0.000 0.274 193 P C 0.076 177.430 177.300 0.089 0.000 1.237 193 P CA 0.159 63.285 63.100 0.044 0.000 0.793 193 P CB 1.196 32.943 31.700 0.079 0.000 0.977 194 S N 0.243 116.005 115.700 0.103 0.000 2.593 194 S HA 0.067 4.540 4.470 0.005 0.000 0.269 194 S C 0.745 175.431 174.600 0.144 0.000 1.334 194 S CA -0.227 58.034 58.200 0.102 0.000 1.015 194 S CB -0.127 63.114 63.200 0.070 0.000 0.912 194 S HN 0.329 nan 8.310 nan 0.000 0.541 195 D N 1.248 121.727 120.400 0.132 0.000 2.371 195 D HA 0.125 4.768 4.640 0.005 0.000 0.234 195 D C 1.840 178.171 176.300 0.052 0.000 1.049 195 D CA 0.803 54.893 54.000 0.149 0.000 0.907 195 D CB -0.528 40.375 40.800 0.172 0.000 0.891 195 D HN 0.665 nan 8.370 nan 0.000 0.531 196 A N 0.456 123.304 122.820 0.045 0.000 1.902 196 A HA -0.242 4.081 4.320 0.005 0.000 0.217 196 A C 2.114 179.709 177.584 0.020 0.000 1.181 196 A CA 1.263 53.316 52.037 0.027 0.000 0.623 196 A CB -0.282 18.749 19.000 0.052 0.000 0.818 196 A HN 0.225 nan 8.150 nan 0.000 0.443 197 Q N -1.191 118.640 119.800 0.051 0.000 2.096 197 Q HA -0.152 4.190 4.340 0.005 0.000 0.197 197 Q C 2.319 178.014 176.000 -0.508 0.000 0.964 197 Q CA 1.380 57.145 55.803 -0.064 0.000 0.838 197 Q CB -0.177 28.729 28.738 0.280 0.000 0.906 197 Q HN 0.828 nan 8.270 nan 0.000 0.444 198 Q N 0.439 120.007 119.800 -0.387 0.000 2.124 198 Q HA -0.195 4.148 4.340 0.005 0.000 0.202 198 Q C 1.985 177.786 176.000 -0.331 0.000 0.977 198 Q CA 1.363 56.758 55.803 -0.680 0.000 0.850 198 Q CB -0.126 28.417 28.738 -0.325 0.000 0.901 198 Q HN 0.393 nan 8.270 nan 0.000 0.429 199 A N 0.935 123.736 122.820 -0.032 0.000 1.858 199 A HA -0.236 4.087 4.320 0.005 0.000 0.216 199 A C 2.076 179.674 177.584 0.024 0.000 1.190 199 A CA 1.742 53.852 52.037 0.123 0.000 0.617 199 A CB -0.656 18.377 19.000 0.056 0.000 0.827 199 A HN 0.317 nan 8.150 nan 0.000 0.443 200 R N 0.319 120.751 120.500 -0.112 0.000 2.091 200 R HA -0.061 4.282 4.340 0.005 0.000 0.238 200 R C 2.116 178.297 176.300 -0.198 0.000 1.136 200 R CA 2.052 58.104 56.100 -0.080 0.000 0.959 200 R CB -1.089 29.221 30.300 0.017 0.000 0.856 200 R HN 0.413 nan 8.270 nan 0.000 0.437 201 A N 0.241 122.613 122.820 -0.747 0.000 1.902 201 A HA -0.175 4.148 4.320 0.005 0.000 0.217 201 A C 2.331 179.712 177.584 -0.338 0.000 1.181 201 A CA 1.740 53.156 52.037 -1.035 0.000 0.623 201 A CB -0.572 17.421 19.000 -1.678 0.000 0.818 201 A HN 0.518 nan 8.150 nan 0.000 0.443 202 M N -0.567 118.915 119.600 -0.195 0.000 2.132 202 M HA -0.105 4.378 4.480 0.005 0.000 0.263 202 M C 1.953 178.415 176.300 0.269 0.000 1.065 202 M CA 1.609 56.922 55.300 0.021 0.000 1.122 202 M CB -0.180 32.410 32.600 -0.016 0.000 1.365 202 M HN 0.207 nan 8.290 nan 0.000 0.411 203 V N 1.027 121.132 119.914 0.318 0.000 2.287 203 V HA -0.323 3.800 4.120 0.005 0.000 0.248 203 V C 1.701 177.896 176.094 0.168 0.000 1.053 203 V CA 2.249 64.693 62.300 0.240 0.000 1.027 203 V CB -0.922 30.938 31.823 0.061 0.000 0.646 203 V HN 0.484 nan 8.190 nan 0.000 0.447 204 D N -0.274 120.209 120.400 0.138 0.000 2.178 204 D HA -0.103 4.540 4.640 0.005 0.000 0.201 204 D C 1.989 178.346 176.300 0.095 0.000 0.980 204 D CA 1.127 55.212 54.000 0.141 0.000 0.842 204 D CB -0.215 40.745 40.800 0.267 0.000 0.948 204 D HN 0.419 nan 8.370 nan 0.000 0.472 205 I N 0.152 120.792 120.570 0.118 0.000 2.252 205 I HA -0.214 3.959 4.170 0.005 0.000 0.245 205 I C 2.251 178.460 176.117 0.152 0.000 1.102 205 I CA 0.504 61.870 61.300 0.111 0.000 1.385 205 I CB -0.040 38.069 38.000 0.182 0.000 1.064 205 I HN -0.097 nan 8.210 nan 0.000 0.414 206 V N 0.890 120.983 119.914 0.299 0.000 2.295 206 V HA -0.301 3.822 4.120 0.005 0.000 0.246 206 V C 2.416 178.615 176.094 0.175 0.000 1.049 206 V CA 1.851 64.422 62.300 0.451 0.000 1.024 206 V CB -0.720 31.392 31.823 0.483 0.000 0.648 206 V HN 0.380 nan 8.190 nan 0.000 0.447 207 K N 0.119 120.571 120.400 0.086 0.000 2.097 207 K HA -0.197 4.125 4.320 0.005 0.000 0.206 207 K C 2.578 179.101 176.600 -0.129 0.000 1.049 207 K CA 1.793 58.081 56.287 0.001 0.000 0.933 207 K CB -0.381 32.127 32.500 0.013 0.000 0.717 207 K HN 0.515 nan 8.250 nan 0.000 0.442 208 R N 0.737 121.103 120.500 -0.223 0.000 2.127 208 R HA -0.155 4.188 4.340 0.005 0.000 0.238 208 R C 1.471 177.379 176.300 -0.654 0.000 1.134 208 R CA 1.726 57.569 56.100 -0.428 0.000 0.975 208 R CB -1.447 28.531 30.300 -0.537 0.000 0.865 208 R HN 0.301 nan 8.270 nan 0.000 0.447 209 Y N -0.356 119.635 120.300 -0.515 0.000 2.571 209 Y HA 0.254 4.806 4.550 0.004 0.000 0.275 209 Y C 1.744 177.232 175.900 -0.687 0.000 1.179 209 Y CA -0.240 57.373 58.100 -0.812 0.000 1.242 209 Y CB -1.000 36.469 38.460 -1.651 0.000 1.126 209 Y HN 0.646 nan 8.280 nan 0.000 0.524 210 N N -1.410 117.144 118.700 -0.243 0.000 2.681 210 N HA -0.225 4.518 4.740 0.005 0.000 0.250 210 N C -0.046 175.512 175.510 0.081 0.000 1.133 210 N CA 1.019 54.032 53.050 -0.062 0.000 0.732 210 N CB -2.368 36.103 38.487 -0.028 0.000 1.107 210 N HN 0.354 nan 8.380 nan 0.000 0.559 211 W N -0.029 121.349 121.300 0.130 0.000 2.216 211 W HA 0.456 5.119 4.660 0.005 0.000 0.326 211 W C 1.541 178.113 176.519 0.088 0.000 1.319 211 W CA 0.804 58.219 57.345 0.117 0.000 1.213 211 W CB 0.286 29.835 29.460 0.147 0.000 1.171 211 W HN 0.636 nan 8.180 nan 0.000 0.557 212 T N -1.779 112.953 114.554 0.296 0.000 3.016 212 T HA 0.257 4.610 4.350 0.005 0.000 0.271 212 T C 0.011 174.791 174.700 0.133 0.000 0.968 212 T CA 0.263 62.466 62.100 0.172 0.000 0.891 212 T CB -0.454 68.486 68.868 0.120 0.000 1.149 212 T HN 0.314 nan 8.240 nan 0.000 0.524 213 Y N 1.021 121.406 120.300 0.141 0.000 2.317 213 Y HA 0.730 5.282 4.550 0.005 0.000 0.329 213 Y C -0.665 175.282 175.900 0.077 0.000 1.101 213 Y CA -2.042 56.114 58.100 0.094 0.000 1.228 213 Y CB 0.541 39.044 38.460 0.072 0.000 1.123 213 Y HN 0.695 nan 8.280 nan 0.000 0.457 214 V N -0.152 119.821 119.914 0.098 0.000 2.864 214 V HA 0.897 5.020 4.120 0.005 0.000 0.314 214 V C -0.033 176.134 176.094 0.122 0.000 1.073 214 V CA -0.943 61.409 62.300 0.086 0.000 0.956 214 V CB 1.683 33.582 31.823 0.127 0.000 1.023 214 V HN 0.897 nan 8.190 nan 0.000 0.435 215 S N 1.407 117.181 115.700 0.123 0.000 2.652 215 S HA 0.866 5.339 4.470 0.005 0.000 0.270 215 S C 0.042 174.741 174.600 0.165 0.000 1.243 215 S CA 0.061 58.361 58.200 0.165 0.000 0.999 215 S CB 1.365 64.682 63.200 0.195 0.000 0.973 215 S HN 1.632 nan 8.310 nan 0.000 0.544 216 A N 1.402 124.334 122.820 0.187 0.000 2.398 216 A HA 0.736 5.059 4.320 0.005 0.000 0.301 216 A C -1.373 176.319 177.584 0.181 0.000 1.041 216 A CA -0.543 51.597 52.037 0.171 0.000 0.711 216 A CB 1.180 20.311 19.000 0.218 0.000 1.240 216 A HN 0.568 nan 8.150 nan 0.000 0.420 217 V N 4.894 124.882 119.914 0.123 0.000 2.623 217 V HA 0.574 4.696 4.120 0.005 0.000 0.304 217 V C -0.766 175.394 176.094 0.109 0.000 1.054 217 V CA -0.561 61.793 62.300 0.090 0.000 0.882 217 V CB 1.791 33.616 31.823 0.003 0.000 1.002 217 V HN 1.102 nan 8.190 nan 0.000 0.424 218 H N 0.958 120.031 119.070 0.004 0.000 2.821 218 H HA 0.545 5.103 4.556 0.004 0.000 0.373 218 H C -0.929 174.383 175.328 -0.028 0.000 1.165 218 H CA -0.737 55.308 56.048 -0.005 0.000 1.154 218 H CB 2.052 31.796 29.762 -0.030 0.000 1.765 218 H HN 0.438 nan 8.280 nan 0.000 0.549 219 T N 3.154 117.746 114.554 0.064 0.000 2.779 219 T HA 0.012 4.364 4.350 0.005 0.000 0.296 219 T C 0.357 175.041 174.700 -0.027 0.000 0.938 219 T CA -0.474 61.630 62.100 0.008 0.000 1.119 219 T CB 0.368 69.340 68.868 0.174 0.000 0.891 219 T HN 0.408 nan 8.240 nan 0.000 0.526 220 E N 2.331 122.365 120.200 -0.278 0.000 2.820 220 E HA 0.258 4.611 4.350 0.005 0.000 0.251 220 E C 0.698 177.217 176.600 -0.135 0.000 0.944 220 E CA 0.904 57.067 56.400 -0.395 0.000 0.955 220 E CB 0.177 29.175 29.700 -1.169 0.000 0.904 220 E HN 0.998 nan 8.360 nan 0.000 0.513 221 G N 3.090 111.879 108.800 -0.018 0.000 2.339 221 G HA2 -0.178 3.785 3.960 0.005 0.000 0.381 221 G HA3 -0.178 3.785 3.960 0.005 0.000 0.381 221 G C 0.476 175.414 174.900 0.064 0.000 1.400 221 G CA -0.225 44.911 45.100 0.060 0.000 1.002 221 G HN 0.465 nan 8.290 nan 0.000 0.633 222 N N -1.045 117.681 118.700 0.043 0.000 2.188 222 N HA -0.137 4.606 4.740 0.005 0.000 0.184 222 N C 1.853 177.376 175.510 0.022 0.000 1.018 222 N CA 2.046 55.097 53.050 0.003 0.000 0.858 222 N CB -0.103 38.362 38.487 -0.038 0.000 0.989 222 N HN 0.623 nan 8.380 nan 0.000 0.426 223 Y N 1.226 121.512 120.300 -0.023 0.000 2.089 223 Y HA -0.057 4.496 4.550 0.005 0.000 0.282 223 Y C 2.409 178.336 175.900 0.046 0.000 1.139 223 Y CA 2.282 60.399 58.100 0.028 0.000 1.123 223 Y CB -0.962 37.562 38.460 0.106 0.000 0.980 223 Y HN -0.007 nan 8.280 nan 0.000 0.493 224 G N -0.725 108.021 108.800 -0.090 0.000 2.421 224 G HA2 -0.280 3.683 3.960 0.005 0.000 0.216 224 G HA3 -0.280 3.683 3.960 0.005 0.000 0.216 224 G C 1.577 176.282 174.900 -0.324 0.000 1.171 224 G CA 1.091 46.128 45.100 -0.106 0.000 0.775 224 G HN 0.401 nan 8.290 nan 0.000 0.543 225 E N 0.109 120.172 120.200 -0.229 0.000 2.051 225 E HA -0.131 4.222 4.350 0.005 0.000 0.192 225 E C 2.987 179.320 176.600 -0.444 0.000 0.991 225 E CA 1.508 57.613 56.400 -0.493 0.000 0.799 225 E CB -0.606 29.006 29.700 -0.146 0.000 0.748 225 E HN 0.474 nan 8.360 nan 0.000 0.449 226 S N -0.954 114.548 115.700 -0.330 0.000 2.383 226 S HA -0.025 4.447 4.470 0.005 0.000 0.227 226 S C 2.162 176.477 174.600 -0.474 0.000 1.026 226 S CA 1.619 59.633 58.200 -0.309 0.000 0.981 226 S CB -0.627 62.452 63.200 -0.202 0.000 0.818 226 S HN 0.535 nan 8.310 nan 0.000 0.472 227 G N 0.921 109.248 108.800 -0.789 0.000 2.394 227 G HA2 -0.133 3.829 3.960 0.005 0.000 0.215 227 G HA3 -0.133 3.829 3.960 0.005 0.000 0.215 227 G C 1.388 175.540 174.900 -1.247 0.000 1.165 227 G CA 1.048 45.239 45.100 -1.516 0.000 0.784 227 G HN 0.521 nan 8.290 nan 0.000 0.535 228 M N 0.611 119.694 119.600 -0.862 0.000 2.175 228 M HA 0.086 4.568 4.480 0.005 0.000 0.264 228 M C 2.164 178.331 176.300 -0.222 0.000 1.063 228 M CA 1.480 56.549 55.300 -0.385 0.000 1.119 228 M CB -0.308 32.064 32.600 -0.380 0.000 1.377 228 M HN 0.213 nan 8.290 nan 0.000 0.415 229 E N 0.016 120.028 120.200 -0.314 0.000 2.085 229 E HA -0.105 4.248 4.350 0.005 0.000 0.194 229 E C 1.909 178.418 176.600 -0.150 0.000 0.994 229 E CA 1.885 58.165 56.400 -0.200 0.000 0.801 229 E CB -0.507 29.073 29.700 -0.200 0.000 0.743 229 E HN 0.552 nan 8.360 nan 0.000 0.453 230 A N -0.370 122.336 122.820 -0.190 0.000 1.933 230 A HA -0.157 4.165 4.320 0.005 0.000 0.218 230 A C 2.179 179.733 177.584 -0.050 0.000 1.175 230 A CA 1.467 53.427 52.037 -0.130 0.000 0.628 230 A CB -0.850 18.050 19.000 -0.167 0.000 0.814 230 A HN 0.451 nan 8.150 nan 0.000 0.444 231 F N 0.446 120.286 119.950 -0.183 0.000 2.163 231 F HA -0.017 4.513 4.527 0.005 0.000 0.297 231 F C 2.086 177.852 175.800 -0.057 0.000 1.094 231 F CA 1.805 59.754 58.000 -0.084 0.000 1.290 231 F CB -0.120 38.861 39.000 -0.031 0.000 1.017 231 F HN 0.094 nan 8.300 nan 0.000 0.483 232 K N -0.143 120.199 120.400 -0.097 0.000 2.025 232 K HA -0.143 4.180 4.320 0.005 0.000 0.207 232 K C 1.168 177.662 176.600 -0.177 0.000 1.049 232 K CA 1.556 57.744 56.287 -0.164 0.000 0.933 232 K CB -0.323 32.140 32.500 -0.062 0.000 0.714 232 K HN 0.157 nan 8.250 nan 0.000 0.438 233 D N -0.126 120.197 120.400 -0.129 0.000 2.338 233 D HA -0.001 4.642 4.640 0.005 0.000 0.239 233 D C 1.135 177.371 176.300 -0.105 0.000 1.095 233 D CA 0.749 54.686 54.000 -0.104 0.000 0.888 233 D CB 0.341 41.092 40.800 -0.082 0.000 0.899 233 D HN 0.220 nan 8.370 nan 0.000 0.525 234 M N -0.968 118.541 119.600 -0.151 0.000 2.627 234 M HA -0.079 4.404 4.480 0.005 0.000 0.236 234 M C 1.916 178.114 176.300 -0.170 0.000 1.483 234 M CA 0.232 55.454 55.300 -0.130 0.000 1.139 234 M CB 0.555 33.089 32.600 -0.110 0.000 1.399 234 M HN -0.072 nan 8.290 nan 0.000 0.549 235 S N 0.477 115.993 115.700 -0.306 0.000 2.406 235 S HA 0.069 4.542 4.470 0.005 0.000 0.228 235 S C 1.849 176.342 174.600 -0.179 0.000 1.020 235 S CA 0.803 58.820 58.200 -0.305 0.000 0.965 235 S CB -0.474 62.379 63.200 -0.578 0.000 0.798 235 S HN 0.415 nan 8.310 nan 0.000 0.488 236 A N 2.309 125.032 122.820 -0.161 0.000 1.930 236 A HA 0.007 4.330 4.320 0.005 0.000 0.217 236 A C 2.225 179.766 177.584 -0.071 0.000 1.175 236 A CA 1.408 53.385 52.037 -0.100 0.000 0.627 236 A CB -0.495 18.450 19.000 -0.092 0.000 0.815 236 A HN 0.574 nan 8.150 nan 0.000 0.443 237 K N -0.268 120.089 120.400 -0.072 0.000 2.155 237 K HA -0.046 4.277 4.320 0.005 0.000 0.203 237 K C 1.259 177.835 176.600 -0.039 0.000 1.052 237 K CA 1.080 57.339 56.287 -0.048 0.000 0.948 237 K CB 0.007 32.481 32.500 -0.043 0.000 0.728 237 K HN 0.331 nan 8.250 nan 0.000 0.448 238 E N -0.137 120.034 120.200 -0.048 0.000 2.511 238 E HA -0.007 4.346 4.350 0.005 0.000 0.196 238 E C 0.854 177.441 176.600 -0.022 0.000 1.066 238 E CA 0.559 56.941 56.400 -0.031 0.000 0.871 238 E CB 0.462 30.142 29.700 -0.032 0.000 0.863 238 E HN 0.506 nan 8.360 nan 0.000 0.520 239 G N 1.640 110.423 108.800 -0.028 0.000 2.136 239 G HA2 -0.291 3.672 3.960 0.005 0.000 0.242 239 G HA3 -0.291 3.672 3.960 0.005 0.000 0.242 239 G C 0.280 175.177 174.900 -0.005 0.000 0.989 239 G CA 0.173 45.265 45.100 -0.014 0.000 0.682 239 G HN 0.266 nan 8.290 nan 0.000 0.522 240 I N 1.282 121.841 120.570 -0.019 0.000 2.396 240 I HA 0.456 4.628 4.170 0.005 0.000 0.292 240 I C 0.583 176.690 176.117 -0.016 0.000 0.999 240 I CA -0.434 60.867 61.300 0.001 0.000 1.310 240 I CB 1.752 39.751 38.000 -0.002 0.000 1.404 240 I HN 0.048 nan 8.210 nan 0.000 0.496 241 S N 6.127 121.836 115.700 0.016 0.000 2.489 241 S HA 0.549 5.021 4.470 0.005 0.000 0.291 241 S C -0.243 174.373 174.600 0.027 0.000 1.151 241 S CA -0.543 57.662 58.200 0.009 0.000 1.082 241 S CB 0.939 64.150 63.200 0.017 0.000 1.019 241 S HN 0.254 nan 8.310 nan 0.000 0.492 242 I N 3.234 123.811 120.570 0.011 0.000 2.330 242 I HA 0.280 4.453 4.170 0.005 0.000 0.289 242 I C 1.256 177.384 176.117 0.019 0.000 1.001 242 I CA -0.525 60.799 61.300 0.040 0.000 1.193 242 I CB 0.374 38.399 38.000 0.041 0.000 1.345 242 I HN 0.741 nan 8.210 nan 0.000 0.461 243 A N 6.016 128.869 122.820 0.054 0.000 1.841 243 A HA -0.151 4.172 4.320 0.005 0.000 0.216 243 A C 0.792 178.389 177.584 0.020 0.000 1.199 243 A CA 1.573 53.642 52.037 0.054 0.000 0.621 243 A CB -0.300 18.765 19.000 0.108 0.000 0.835 243 A HN 0.816 nan 8.150 nan 0.000 0.445 244 H N -2.220 116.815 119.070 -0.058 0.000 3.038 244 H HA 0.476 5.035 4.556 0.005 0.000 0.362 244 H C -1.026 174.111 175.328 -0.318 0.000 1.167 244 H CA -0.024 55.876 56.048 -0.247 0.000 1.197 244 H CB 1.597 31.121 29.762 -0.397 0.000 1.840 244 H HN 0.319 nan 8.280 nan 0.000 0.540 245 S N 3.554 119.199 115.700 -0.092 0.000 2.480 245 S HA 0.424 4.897 4.470 0.005 0.000 0.286 245 S C -1.296 173.160 174.600 -0.241 0.000 1.180 245 S CA -0.326 57.839 58.200 -0.059 0.000 1.075 245 S CB 0.198 63.412 63.200 0.023 0.000 0.996 245 S HN 0.448 nan 8.310 nan 0.000 0.487 246 Y N 2.381 122.716 120.300 0.058 0.000 2.686 246 Y HA 0.703 5.255 4.550 0.004 0.000 0.330 246 Y C 0.193 175.970 175.900 -0.205 0.000 1.082 246 Y CA -0.936 57.118 58.100 -0.077 0.000 1.158 246 Y CB 1.649 40.023 38.460 -0.143 0.000 1.333 246 Y HN 0.750 nan 8.280 nan 0.000 0.519 247 K N 0.580 120.900 120.400 -0.133 0.000 2.575 247 K HA 0.818 5.141 4.320 0.005 0.000 0.279 247 K C -2.068 174.313 176.600 -0.365 0.000 0.969 247 K CA -0.824 55.188 56.287 -0.457 0.000 0.868 247 K CB 2.996 35.080 32.500 -0.694 0.000 1.457 247 K HN 0.747 nan 8.250 nan 0.000 0.426 248 I N 0.995 121.310 120.570 -0.425 0.000 2.882 248 I HA 0.337 4.510 4.170 0.005 0.000 0.298 248 I C -1.559 174.342 176.117 -0.361 0.000 1.462 248 I CA -0.961 60.095 61.300 -0.407 0.000 1.000 248 I CB 1.782 39.450 38.000 -0.554 0.000 1.340 248 I HN 0.728 nan 8.210 nan 0.000 0.462 249 Y N 3.974 124.172 120.300 -0.171 0.000 2.336 249 Y HA 0.140 4.694 4.550 0.007 0.000 0.331 249 Y C 1.638 177.541 175.900 0.005 0.000 1.211 249 Y CA 0.308 58.375 58.100 -0.054 0.000 1.346 249 Y CB 1.343 39.786 38.460 -0.028 0.000 1.271 249 Y HN 0.521 nan 8.280 nan 0.000 0.538 250 S N 1.192 117.051 115.700 0.264 0.000 2.399 250 S HA -0.183 4.290 4.470 0.005 0.000 0.231 250 S C 1.514 176.263 174.600 0.247 0.000 1.022 250 S CA 1.496 59.849 58.200 0.255 0.000 0.983 250 S CB -0.282 63.019 63.200 0.169 0.000 0.803 250 S HN 0.818 nan 8.310 nan 0.000 0.480 251 N N 1.724 120.549 118.700 0.209 0.000 2.322 251 N HA 0.222 4.965 4.740 0.005 0.000 0.194 251 N C 0.145 175.729 175.510 0.124 0.000 1.126 251 N CA 0.234 53.360 53.050 0.126 0.000 0.845 251 N CB -0.448 38.089 38.487 0.083 0.000 0.976 251 N HN 0.214 nan 8.380 nan 0.000 0.475 252 A N 0.345 123.276 122.820 0.184 0.000 2.531 252 A HA 0.505 4.827 4.320 0.005 0.000 0.236 252 A C 1.072 178.763 177.584 0.179 0.000 1.062 252 A CA 0.098 52.202 52.037 0.111 0.000 0.760 252 A CB -0.466 18.508 19.000 -0.045 0.000 0.995 252 A HN 0.412 nan 8.150 nan 0.000 0.501 253 G N 0.457 109.309 108.800 0.087 0.000 2.712 253 G HA2 0.307 4.270 3.960 0.005 0.000 0.258 253 G HA3 0.307 4.270 3.960 0.005 0.000 0.258 253 G C 0.811 175.790 174.900 0.131 0.000 1.241 253 G CA 0.347 45.493 45.100 0.075 0.000 0.923 253 G HN 0.775 nan 8.290 nan 0.000 0.548 254 E N -0.759 119.477 120.200 0.060 0.000 2.118 254 E HA -0.197 4.156 4.350 0.005 0.000 0.195 254 E C 2.531 179.164 176.600 0.055 0.000 0.992 254 E CA 1.627 58.052 56.400 0.041 0.000 0.804 254 E CB -0.460 29.233 29.700 -0.012 0.000 0.741 254 E HN 0.645 nan 8.360 nan 0.000 0.458 255 Q N 0.579 120.396 119.800 0.028 0.000 2.124 255 Q HA -0.124 4.218 4.340 0.005 0.000 0.202 255 Q C 2.269 178.266 176.000 -0.005 0.000 0.977 255 Q CA 1.937 57.743 55.803 0.006 0.000 0.850 255 Q CB -0.320 28.415 28.738 -0.005 0.000 0.901 255 Q HN 0.384 nan 8.270 nan 0.000 0.429 256 S N -0.497 115.199 115.700 -0.005 0.000 2.355 256 S HA -0.078 4.395 4.470 0.005 0.000 0.222 256 S C 1.531 176.034 174.600 -0.161 0.000 1.031 256 S CA 1.162 59.306 58.200 -0.093 0.000 0.993 256 S CB -0.456 62.665 63.200 -0.133 0.000 0.859 256 S HN 0.398 nan 8.310 nan 0.000 0.453 257 F N 2.320 122.205 119.950 -0.108 0.000 2.216 257 F HA -0.103 4.426 4.527 0.003 0.000 0.300 257 F C 2.319 178.028 175.800 -0.152 0.000 1.085 257 F CA 0.936 58.849 58.000 -0.146 0.000 1.326 257 F CB -0.421 38.481 39.000 -0.164 0.000 1.027 257 F HN 0.136 nan 8.300 nan 0.000 0.497 258 D N 0.414 120.841 120.400 0.045 0.000 2.104 258 D HA -0.172 4.471 4.640 0.005 0.000 0.194 258 D C 2.156 178.418 176.300 -0.063 0.000 0.994 258 D CA 1.295 55.285 54.000 -0.016 0.000 0.830 258 D CB -0.285 40.507 40.800 -0.014 0.000 0.959 258 D HN 0.279 nan 8.370 nan 0.000 0.452 259 K N 0.212 120.563 120.400 -0.082 0.000 2.009 259 K HA -0.162 4.161 4.320 0.005 0.000 0.210 259 K C 2.144 178.636 176.600 -0.180 0.000 1.049 259 K CA 0.527 56.748 56.287 -0.110 0.000 0.929 259 K CB -0.360 32.078 32.500 -0.103 0.000 0.714 259 K HN 0.033 nan 8.250 nan 0.000 0.440 260 L N 1.624 122.706 121.223 -0.236 0.000 1.990 260 L HA -0.201 4.142 4.340 0.005 0.000 0.213 260 L C 2.128 178.777 176.870 -0.369 0.000 1.072 260 L CA 1.541 56.163 54.840 -0.365 0.000 0.755 260 L CB -0.769 41.067 42.059 -0.373 0.000 0.889 260 L HN 0.123 nan 8.230 nan 0.000 0.432 261 L N -0.335 120.749 121.223 -0.232 0.000 2.046 261 L HA -0.188 4.155 4.340 0.005 0.000 0.208 261 L C 2.504 179.296 176.870 -0.130 0.000 1.077 261 L CA 1.762 56.482 54.840 -0.200 0.000 0.747 261 L CB -0.894 41.092 42.059 -0.121 0.000 0.896 261 L HN 0.249 nan 8.230 nan 0.000 0.432 262 K N 0.029 120.365 120.400 -0.106 0.000 2.044 262 K HA -0.223 4.099 4.320 0.005 0.000 0.210 262 K C 2.066 178.617 176.600 -0.082 0.000 1.049 262 K CA 1.815 58.064 56.287 -0.064 0.000 0.927 262 K CB -0.309 32.155 32.500 -0.059 0.000 0.713 262 K HN 0.462 nan 8.250 nan 0.000 0.443 263 K N 0.721 121.012 120.400 -0.183 0.000 2.057 263 K HA -0.074 4.249 4.320 0.005 0.000 0.207 263 K C 2.329 178.820 176.600 -0.181 0.000 1.049 263 K CA 0.970 57.126 56.287 -0.219 0.000 0.931 263 K CB -0.192 32.042 32.500 -0.444 0.000 0.714 263 K HN 0.068 nan 8.250 nan 0.000 0.440 264 L N 1.078 122.140 121.223 -0.268 0.000 2.083 264 L HA -0.179 4.164 4.340 0.005 0.000 0.209 264 L C 2.789 179.807 176.870 0.246 0.000 1.083 264 L CA 1.601 56.398 54.840 -0.071 0.000 0.752 264 L CB -0.935 40.951 42.059 -0.289 0.000 0.899 264 L HN 0.416 nan 8.230 nan 0.000 0.433 265 T N -3.496 111.191 114.554 0.222 0.000 2.833 265 T HA -0.171 4.182 4.350 0.005 0.000 0.269 265 T C 2.022 176.775 174.700 0.089 0.000 1.054 265 T CA 1.312 63.532 62.100 0.199 0.000 1.135 265 T CB -0.499 68.438 68.868 0.115 0.000 0.869 265 T HN 0.444 nan 8.240 nan 0.000 0.466 266 S N 0.910 116.652 115.700 0.070 0.000 2.428 266 S HA -0.083 4.389 4.470 0.005 0.000 0.230 266 S C 2.170 176.820 174.600 0.083 0.000 1.014 266 S CA 1.143 59.378 58.200 0.058 0.000 0.957 266 S CB -1.490 61.740 63.200 0.050 0.000 0.784 266 S HN 0.976 nan 8.310 nan 0.000 0.499 267 H N 0.691 119.836 119.070 0.125 0.000 2.524 267 H HA 0.597 5.156 4.556 0.005 0.000 0.282 267 H C 1.342 176.732 175.328 0.103 0.000 1.016 267 H CA 0.985 57.121 56.048 0.147 0.000 1.270 267 H CB -1.162 28.733 29.762 0.223 0.000 1.394 267 H HN 0.845 nan 8.280 nan 0.000 0.568 268 L N 0.845 122.109 121.223 0.068 0.000 2.466 268 L HA 0.514 4.857 4.340 0.005 0.000 0.257 268 L C -0.514 176.344 176.870 -0.019 0.000 1.189 268 L CA -1.062 53.765 54.840 -0.021 0.000 0.813 268 L CB -0.002 41.966 42.059 -0.152 0.000 1.118 268 L HN 0.414 nan 8.230 nan 0.000 0.471 269 P HA 0.192 nan 4.420 nan 0.000 0.262 269 P C 1.112 178.392 177.300 -0.034 0.000 1.304 269 P CA 0.811 63.872 63.100 -0.065 0.000 0.859 269 P CB 0.003 31.667 31.700 -0.061 0.000 1.310 270 K N 0.597 120.996 120.400 -0.002 0.000 2.148 270 K HA 0.250 4.573 4.320 0.005 0.000 0.204 270 K C 1.499 178.109 176.600 0.017 0.000 1.050 270 K CA 1.382 57.678 56.287 0.016 0.000 0.942 270 K CB -0.872 31.646 32.500 0.031 0.000 0.724 270 K HN 0.333 nan 8.250 nan 0.000 0.446 271 A N 1.493 124.329 122.820 0.028 0.000 2.664 271 A HA 0.484 4.807 4.320 0.005 0.000 0.338 271 A C 0.995 178.608 177.584 0.047 0.000 1.280 271 A CA -0.323 51.739 52.037 0.042 0.000 0.809 271 A CB 0.249 19.308 19.000 0.099 0.000 1.114 271 A HN 0.517 nan 8.150 nan 0.000 0.479 272 R N 1.067 121.542 120.500 -0.041 0.000 2.140 272 R HA 0.162 4.504 4.340 0.005 0.000 0.213 272 R C -0.110 176.194 176.300 0.007 0.000 1.059 272 R CA 0.403 56.467 56.100 -0.059 0.000 1.000 272 R CB -0.387 29.826 30.300 -0.145 0.000 0.910 272 R HN 0.308 nan 8.270 nan 0.000 0.455 273 V N 2.660 122.464 119.914 -0.184 0.000 2.555 273 V HA 0.159 4.282 4.120 0.005 0.000 0.286 273 V C -0.175 175.864 176.094 -0.091 0.000 1.044 273 V CA -0.281 61.831 62.300 -0.312 0.000 1.026 273 V CB 1.574 32.905 31.823 -0.821 0.000 0.981 273 V HN 0.063 nan 8.190 nan 0.000 0.480 274 V N 4.495 124.381 119.914 -0.048 0.000 2.398 274 V HA 0.539 4.662 4.120 0.005 0.000 0.282 274 V C 0.391 176.474 176.094 -0.017 0.000 1.014 274 V CA -0.776 61.523 62.300 -0.003 0.000 0.838 274 V CB 1.413 33.211 31.823 -0.041 0.000 1.018 274 V HN 0.970 nan 8.190 nan 0.000 0.432 275 A N 3.296 126.107 122.820 -0.014 0.000 2.491 275 A HA 0.360 4.683 4.320 0.005 0.000 0.261 275 A C 0.155 177.672 177.584 -0.112 0.000 1.101 275 A CA 0.101 52.058 52.037 -0.134 0.000 0.772 275 A CB -0.015 18.783 19.000 -0.337 0.000 1.043 275 A HN 0.921 nan 8.150 nan 0.000 0.501 276 C N 4.414 123.652 119.300 -0.102 0.000 2.409 276 C HA 0.452 4.915 4.460 0.005 0.000 0.297 276 C C -0.221 174.726 174.990 -0.071 0.000 1.083 276 C CA -0.699 58.297 59.018 -0.037 0.000 1.515 276 C CB -1.589 26.152 27.740 0.002 0.000 1.869 276 C HN 0.751 nan 8.230 nan 0.000 0.413 277 F N 4.471 124.335 119.950 -0.144 0.000 2.566 277 F HA 0.369 4.898 4.527 0.003 0.000 0.349 277 F C 0.618 176.359 175.800 -0.097 0.000 1.245 277 F CA 0.435 58.316 58.000 -0.197 0.000 1.169 277 F CB -0.067 38.740 39.000 -0.322 0.000 1.470 277 F HN 0.550 nan 8.300 nan 0.000 0.634 278 C N 2.779 122.150 119.300 0.119 0.000 2.888 278 C HA 0.333 4.796 4.460 0.005 0.000 0.308 278 C C -0.057 175.145 174.990 0.353 0.000 1.213 278 C CA -1.340 57.809 59.018 0.219 0.000 1.461 278 C CB 1.697 29.492 27.740 0.090 0.000 1.934 278 C HN 0.613 nan 8.230 nan 0.000 0.474 279 E N 0.639 121.034 120.200 0.325 0.000 2.392 279 E HA 0.282 4.635 4.350 0.005 0.000 0.259 279 E C 1.141 177.751 176.600 0.015 0.000 1.108 279 E CA 0.319 56.832 56.400 0.188 0.000 0.916 279 E CB 0.823 30.631 29.700 0.180 0.000 0.989 279 E HN 0.890 nan 8.360 nan 0.000 0.432 280 G N 2.156 110.903 108.800 -0.088 0.000 2.440 280 G HA2 -0.269 3.694 3.960 0.005 0.000 0.218 280 G HA3 -0.269 3.694 3.960 0.005 0.000 0.218 280 G C 1.233 175.973 174.900 -0.266 0.000 1.154 280 G CA 0.670 45.657 45.100 -0.188 0.000 0.767 280 G HN 0.333 nan 8.290 nan 0.000 0.552 281 M N 0.810 120.260 119.600 -0.249 0.000 2.213 281 M HA -0.030 4.453 4.480 0.005 0.000 0.263 281 M C 2.658 178.828 176.300 -0.218 0.000 1.062 281 M CA 1.217 56.367 55.300 -0.250 0.000 1.105 281 M CB -1.569 30.903 32.600 -0.215 0.000 1.385 281 M HN 0.161 nan 8.290 nan 0.000 0.417 282 T N 0.652 115.166 114.554 -0.067 0.000 2.708 282 T HA -0.089 4.264 4.350 0.005 0.000 0.266 282 T C 2.052 176.690 174.700 -0.103 0.000 1.037 282 T CA 1.463 63.612 62.100 0.083 0.000 1.146 282 T CB -0.242 68.700 68.868 0.123 0.000 0.865 282 T HN 0.149 nan 8.240 nan 0.000 0.435 283 V N 1.382 121.150 119.914 -0.243 0.000 2.287 283 V HA -0.200 3.923 4.120 0.005 0.000 0.248 283 V C 2.581 178.335 176.094 -0.566 0.000 1.053 283 V CA 1.991 64.020 62.300 -0.452 0.000 1.027 283 V CB -0.617 30.788 31.823 -0.697 0.000 0.646 283 V HN 0.359 nan 8.190 nan 0.000 0.447 284 R N 0.274 120.439 120.500 -0.557 0.000 2.096 284 R HA -0.174 4.169 4.340 0.005 0.000 0.240 284 R C 2.395 178.275 176.300 -0.699 0.000 1.139 284 R CA 2.019 57.771 56.100 -0.581 0.000 0.952 284 R CB -0.987 29.030 30.300 -0.472 0.000 0.854 284 R HN 0.532 nan 8.270 nan 0.000 0.436 285 G N 1.085 109.374 108.800 -0.852 0.000 2.513 285 G HA2 -0.308 3.655 3.960 0.005 0.000 0.219 285 G HA3 -0.308 3.655 3.960 0.005 0.000 0.219 285 G C 1.455 175.703 174.900 -1.087 0.000 1.160 285 G CA 1.196 45.375 45.100 -1.534 0.000 0.767 285 G HN 0.292 nan 8.290 nan 0.000 0.571 286 L N -0.159 120.717 121.223 -0.578 0.000 2.012 286 L HA -0.057 4.285 4.340 0.005 0.000 0.210 286 L C 2.978 179.631 176.870 -0.362 0.000 1.073 286 L CA 0.798 55.464 54.840 -0.290 0.000 0.748 286 L CB -0.391 41.526 42.059 -0.238 0.000 0.891 286 L HN 0.215 nan 8.230 nan 0.000 0.431 287 L N -1.292 119.658 121.223 -0.456 0.000 2.083 287 L HA -0.253 4.090 4.340 0.005 0.000 0.209 287 L C 2.638 179.207 176.870 -0.502 0.000 1.083 287 L CA 1.285 55.874 54.840 -0.418 0.000 0.752 287 L CB -0.454 41.334 42.059 -0.453 0.000 0.899 287 L HN 0.322 nan 8.230 nan 0.000 0.433 288 M N -0.685 118.467 119.600 -0.746 0.000 2.175 288 M HA -0.150 4.333 4.480 0.005 0.000 0.264 288 M C 2.509 178.596 176.300 -0.355 0.000 1.063 288 M CA 1.659 56.497 55.300 -0.770 0.000 1.119 288 M CB -0.466 31.661 32.600 -0.789 0.000 1.377 288 M HN 0.343 nan 8.290 nan 0.000 0.415 289 A N 0.227 122.866 122.820 -0.300 0.000 1.930 289 A HA -0.119 4.204 4.320 0.005 0.000 0.217 289 A C 2.080 179.605 177.584 -0.099 0.000 1.175 289 A CA 1.265 53.212 52.037 -0.151 0.000 0.627 289 A CB -0.532 18.413 19.000 -0.092 0.000 0.815 289 A HN 0.439 nan 8.150 nan 0.000 0.443 290 M N -1.408 118.123 119.600 -0.114 0.000 2.159 290 M HA -0.150 4.333 4.480 0.005 0.000 0.263 290 M C 2.312 178.611 176.300 -0.001 0.000 1.063 290 M CA 1.792 57.071 55.300 -0.035 0.000 1.110 290 M CB -0.212 32.371 32.600 -0.028 0.000 1.374 290 M HN 0.380 nan 8.290 nan 0.000 0.411 291 R N 0.763 121.264 120.500 0.001 0.000 2.066 291 R HA -0.033 4.310 4.340 0.005 0.000 0.232 291 R C 1.970 178.290 176.300 0.034 0.000 1.131 291 R CA 1.672 57.812 56.100 0.067 0.000 0.955 291 R CB -0.291 30.139 30.300 0.216 0.000 0.851 291 R HN 0.242 nan 8.270 nan 0.000 0.432 292 R N -0.344 120.159 120.500 0.005 0.000 2.152 292 R HA -0.070 4.273 4.340 0.005 0.000 0.232 292 R C 1.942 178.242 176.300 -0.000 0.000 1.117 292 R CA 1.390 57.488 56.100 -0.002 0.000 0.981 292 R CB -0.175 30.112 30.300 -0.022 0.000 0.870 292 R HN 0.276 nan 8.270 nan 0.000 0.451 293 L N -1.837 119.387 121.223 0.002 0.000 2.388 293 L HA 0.215 4.558 4.340 0.005 0.000 0.209 293 L C 1.159 178.038 176.870 0.014 0.000 1.061 293 L CA 0.534 55.379 54.840 0.007 0.000 0.834 293 L CB 0.359 42.424 42.059 0.011 0.000 1.029 293 L HN 0.401 nan 8.230 nan 0.000 0.473 294 G N -0.281 108.531 108.800 0.020 0.000 2.149 294 G HA2 -0.282 3.681 3.960 0.005 0.000 0.235 294 G HA3 -0.282 3.681 3.960 0.005 0.000 0.235 294 G C 0.550 175.464 174.900 0.024 0.000 1.018 294 G CA 0.325 45.438 45.100 0.021 0.000 0.728 294 G HN 0.293 nan 8.290 nan 0.000 0.508 295 L N -1.041 120.207 121.223 0.041 0.000 2.645 295 L HA 0.817 5.160 4.340 0.005 0.000 0.235 295 L C 1.700 178.610 176.870 0.066 0.000 1.150 295 L CA 1.357 56.229 54.840 0.053 0.000 0.911 295 L CB -1.046 41.083 42.059 0.117 0.000 1.077 295 L HN 1.881 nan 8.230 nan 0.000 0.438 296 A N -0.530 122.323 122.820 0.055 0.000 2.477 296 A HA 0.523 4.846 4.320 0.005 0.000 0.246 296 A C 1.666 179.274 177.584 0.039 0.000 1.078 296 A CA 0.600 52.672 52.037 0.059 0.000 0.770 296 A CB -0.396 18.631 19.000 0.045 0.000 1.011 296 A HN 2.138 nan 8.150 nan 0.000 0.494 297 G N 0.016 108.846 108.800 0.050 0.000 2.141 297 G HA2 0.094 4.057 3.960 0.005 0.000 0.231 297 G HA3 0.094 4.057 3.960 0.005 0.000 0.231 297 G C 0.377 175.266 174.900 -0.019 0.000 0.984 297 G CA 1.109 46.227 45.100 0.029 0.000 0.660 297 G HN 1.705 nan 8.290 nan 0.000 0.525 298 E N -1.072 119.087 120.200 -0.067 0.000 2.539 298 E HA 0.690 5.042 4.350 0.005 0.000 0.215 298 E C 0.308 176.664 176.600 -0.406 0.000 0.965 298 E CA 0.235 56.492 56.400 -0.238 0.000 1.019 298 E CB 0.421 29.922 29.700 -0.331 0.000 1.059 298 E HN 0.572 nan 8.360 nan 0.000 0.496 299 F N -0.856 119.079 119.950 -0.026 0.000 2.538 299 F HA 0.690 5.221 4.527 0.006 0.000 0.325 299 F C -0.199 175.583 175.800 -0.031 0.000 1.066 299 F CA -1.658 56.318 58.000 -0.040 0.000 0.946 299 F CB 2.301 41.276 39.000 -0.042 0.000 1.199 299 F HN 0.100 nan 8.300 nan 0.000 0.473 300 L N 3.977 125.302 121.223 0.170 0.000 2.349 300 L HA 0.599 4.942 4.340 0.005 0.000 0.278 300 L C -1.594 175.319 176.870 0.072 0.000 0.996 300 L CA -0.386 54.501 54.840 0.079 0.000 0.825 300 L CB 0.958 42.989 42.059 -0.047 0.000 1.243 300 L HN 0.489 nan 8.230 nan 0.000 0.412 301 L N 6.018 127.328 121.223 0.145 0.000 2.265 301 L HA 0.377 4.720 4.340 0.005 0.000 0.289 301 L C -0.628 176.369 176.870 0.212 0.000 1.033 301 L CA -0.631 54.314 54.840 0.176 0.000 0.814 301 L CB 1.492 43.693 42.059 0.237 0.000 1.203 301 L HN 0.484 nan 8.230 nan 0.000 0.423 302 L N 4.021 125.308 121.223 0.107 0.000 2.270 302 L HA 0.580 4.923 4.340 0.005 0.000 0.286 302 L C 0.399 177.294 176.870 0.042 0.000 1.059 302 L CA 0.109 54.995 54.840 0.077 0.000 0.839 302 L CB 0.600 42.708 42.059 0.081 0.000 1.221 302 L HN 0.510 nan 8.230 nan 0.000 0.431 303 G N 2.758 111.606 108.800 0.079 0.000 2.389 303 G HA2 0.530 4.493 3.960 0.005 0.000 0.317 303 G HA3 0.530 4.493 3.960 0.005 0.000 0.317 303 G C -0.228 174.617 174.900 -0.093 0.000 1.137 303 G CA 0.037 45.217 45.100 0.134 0.000 0.870 303 G HN 0.765 nan 8.290 nan 0.000 0.496 304 S N -0.074 115.511 115.700 -0.191 0.000 2.598 304 S HA 0.189 4.662 4.470 0.005 0.000 0.267 304 S C 1.286 175.841 174.600 -0.076 0.000 1.189 304 S CA 0.320 58.307 58.200 -0.355 0.000 1.010 304 S CB 1.042 63.697 63.200 -0.907 0.000 1.084 304 S HN 0.716 nan 8.310 nan 0.000 0.541 305 D N -0.465 119.929 120.400 -0.010 0.000 2.371 305 D HA -0.010 4.633 4.640 0.005 0.000 0.221 305 D C 1.703 178.079 176.300 0.126 0.000 0.986 305 D CA 0.907 54.956 54.000 0.081 0.000 0.899 305 D CB -0.949 39.929 40.800 0.130 0.000 0.902 305 D HN 0.656 nan 8.370 nan 0.000 0.530 306 G N 0.202 109.107 108.800 0.176 0.000 2.422 306 G HA2 -0.284 3.679 3.960 0.005 0.000 0.218 306 G HA3 -0.284 3.679 3.960 0.005 0.000 0.218 306 G C 1.224 176.226 174.900 0.170 0.000 1.146 306 G CA 0.620 45.815 45.100 0.158 0.000 0.769 306 G HN 0.329 nan 8.290 nan 0.000 0.547 307 W N 1.066 122.337 121.300 -0.049 0.000 2.560 307 W HA 0.422 5.085 4.660 0.005 0.000 0.303 307 W C 1.888 178.319 176.519 -0.146 0.000 1.151 307 W CA 1.409 58.693 57.345 -0.102 0.000 1.426 307 W CB -0.685 28.718 29.460 -0.095 0.000 1.135 307 W HN 0.586 nan 8.180 nan 0.000 0.522 308 A N 1.372 124.150 122.820 -0.070 0.000 5.481 308 A HA -0.373 3.949 4.320 0.005 0.000 0.318 308 A C 0.678 177.901 177.584 -0.603 0.000 1.837 308 A CA 2.499 54.384 52.037 -0.253 0.000 0.717 308 A CB -2.102 16.843 19.000 -0.093 0.000 1.349 308 A HN 0.608 nan 8.150 nan 0.000 0.388 309 D N 0.163 120.182 120.400 -0.634 0.000 2.615 309 D HA 0.285 4.928 4.640 0.005 0.000 0.236 309 D C 0.254 175.889 176.300 -1.107 0.000 1.233 309 D CA -0.173 53.055 54.000 -1.288 0.000 0.829 309 D CB -0.320 40.032 40.800 -0.748 0.000 1.024 309 D HN 0.541 nan 8.370 nan 0.000 0.490 310 R N 0.631 120.785 120.500 -0.576 0.000 2.248 310 R HA 0.139 4.482 4.340 0.005 0.000 0.328 310 R C 0.125 176.364 176.300 -0.100 0.000 1.067 310 R CA -0.319 55.660 56.100 -0.202 0.000 0.924 310 R CB 0.532 30.836 30.300 0.007 0.000 1.013 310 R HN 0.172 nan 8.270 nan 0.000 0.454 311 Y N 1.324 121.712 120.300 0.147 0.000 2.293 311 Y HA -0.193 4.359 4.550 0.004 0.000 0.291 311 Y C 1.834 177.797 175.900 0.106 0.000 1.137 311 Y CA 1.672 59.899 58.100 0.212 0.000 1.202 311 Y CB -0.122 38.447 38.460 0.182 0.000 0.990 311 Y HN 0.675 nan 8.280 nan 0.000 0.537 312 D N -1.066 119.439 120.400 0.175 0.000 2.310 312 D HA -0.122 4.521 4.640 0.005 0.000 0.212 312 D C 1.738 178.026 176.300 -0.019 0.000 0.965 312 D CA 0.842 54.885 54.000 0.072 0.000 0.879 312 D CB -0.565 40.261 40.800 0.042 0.000 0.921 312 D HN 0.170 nan 8.370 nan 0.000 0.510 313 V N 0.706 120.590 119.914 -0.050 0.000 2.323 313 V HA -0.180 3.943 4.120 0.005 0.000 0.244 313 V C 2.613 178.590 176.094 -0.196 0.000 1.041 313 V CA 2.120 64.302 62.300 -0.196 0.000 1.025 313 V CB -0.690 30.959 31.823 -0.290 0.000 0.656 313 V HN 0.563 nan 8.190 nan 0.000 0.451 314 T N -3.503 110.998 114.554 -0.089 0.000 3.037 314 T HA 0.068 4.421 4.350 0.005 0.000 0.251 314 T C 0.502 175.208 174.700 0.010 0.000 1.079 314 T CA -0.159 61.855 62.100 -0.143 0.000 1.067 314 T CB -0.252 68.372 68.868 -0.407 0.000 0.948 314 T HN 0.278 nan 8.240 nan 0.000 0.496 315 D N 2.062 122.513 120.400 0.084 0.000 2.502 315 D HA 0.409 5.052 4.640 0.005 0.000 0.249 315 D C 1.461 177.772 176.300 0.019 0.000 1.188 315 D CA 1.701 55.748 54.000 0.078 0.000 0.890 315 D CB 0.023 40.873 40.800 0.084 0.000 1.140 315 D HN 0.488 nan 8.370 nan 0.000 0.505 316 G N 2.505 111.250 108.800 -0.093 0.000 2.254 316 G HA2 -0.307 3.656 3.960 0.005 0.000 0.225 316 G HA3 -0.307 3.656 3.960 0.005 0.000 0.225 316 G C 0.388 174.894 174.900 -0.657 0.000 1.003 316 G CA -0.235 44.648 45.100 -0.361 0.000 0.622 316 G HN 0.485 nan 8.290 nan 0.000 0.507 317 Y N 0.829 121.055 120.300 -0.124 0.000 2.672 317 Y HA 0.473 5.026 4.550 0.005 0.000 0.272 317 Y C 1.835 177.617 175.900 -0.196 0.000 1.055 317 Y CA -0.081 57.924 58.100 -0.158 0.000 1.151 317 Y CB 0.617 38.966 38.460 -0.186 0.000 1.190 317 Y HN 0.198 nan 8.280 nan 0.000 0.574 318 Q N 0.438 120.143 119.800 -0.159 0.000 2.050 318 Q HA -0.172 4.171 4.340 0.005 0.000 0.202 318 Q C 2.223 177.970 176.000 -0.421 0.000 0.980 318 Q CA 1.614 57.240 55.803 -0.296 0.000 0.840 318 Q CB -0.030 28.304 28.738 -0.673 0.000 0.898 318 Q HN 0.402 nan 8.270 nan 0.000 0.424 319 R N 0.173 120.408 120.500 -0.443 0.000 2.148 319 R HA -0.139 4.203 4.340 0.005 0.000 0.227 319 R C 1.507 177.778 176.300 -0.049 0.000 1.103 319 R CA 1.033 57.001 56.100 -0.220 0.000 0.983 319 R CB 0.161 30.424 30.300 -0.062 0.000 0.874 319 R HN 0.165 nan 8.270 nan 0.000 0.451 320 E N -0.381 119.801 120.200 -0.029 0.000 2.106 320 E HA -0.093 4.260 4.350 0.005 0.000 0.192 320 E C 1.605 178.212 176.600 0.013 0.000 0.984 320 E CA 1.462 57.867 56.400 0.008 0.000 0.806 320 E CB -0.015 29.694 29.700 0.015 0.000 0.750 320 E HN 0.435 nan 8.360 nan 0.000 0.458 321 A N 0.361 123.184 122.820 0.005 0.000 1.984 321 A HA 0.063 4.386 4.320 0.005 0.000 0.214 321 A C 1.142 178.916 177.584 0.318 0.000 1.173 321 A CA -0.114 51.966 52.037 0.071 0.000 0.673 321 A CB -0.120 18.774 19.000 -0.177 0.000 0.830 321 A HN 0.128 nan 8.150 nan 0.000 0.453 322 V N 0.595 120.702 119.914 0.321 0.000 2.780 322 V HA 0.239 4.361 4.120 0.005 0.000 0.301 322 V C 1.475 177.711 176.094 0.236 0.000 1.168 322 V CA 1.925 64.401 62.300 0.293 0.000 1.305 322 V CB 0.103 32.018 31.823 0.154 0.000 0.858 322 V HN 1.566 nan 8.190 nan 0.000 0.502 323 G N 3.734 112.660 108.800 0.210 0.000 2.254 323 G HA2 -0.142 3.821 3.960 0.005 0.000 0.225 323 G HA3 -0.142 3.821 3.960 0.005 0.000 0.225 323 G C 0.710 175.712 174.900 0.169 0.000 1.003 323 G CA 0.103 45.294 45.100 0.151 0.000 0.622 323 G HN 1.843 nan 8.290 nan 0.000 0.507 324 G N -0.046 108.908 108.800 0.257 0.000 2.559 324 G HA2 0.468 4.431 3.960 0.005 0.000 0.235 324 G HA3 0.468 4.431 3.960 0.005 0.000 0.235 324 G C -0.178 174.744 174.900 0.037 0.000 1.266 324 G CA 0.278 45.513 45.100 0.225 0.000 0.847 324 G HN 0.824 nan 8.290 nan 0.000 0.583 325 I N 0.674 121.219 120.570 -0.043 0.000 2.498 325 I HA 0.437 4.609 4.170 0.005 0.000 0.290 325 I C 0.187 176.176 176.117 -0.214 0.000 1.032 325 I CA -0.580 60.686 61.300 -0.057 0.000 1.073 325 I CB 2.673 40.739 38.000 0.109 0.000 1.251 325 I HN 0.684 nan 8.210 nan 0.000 0.426 326 T N 3.739 118.136 114.554 -0.261 0.000 2.906 326 T HA 0.739 5.091 4.350 0.005 0.000 0.295 326 T C -0.674 173.926 174.700 -0.166 0.000 1.061 326 T CA -0.717 61.184 62.100 -0.332 0.000 1.000 326 T CB 1.764 70.234 68.868 -0.663 0.000 1.103 326 T HN 0.291 nan 8.240 nan 0.000 0.486 327 I N 1.758 122.240 120.570 -0.147 0.000 2.377 327 I HA 0.521 4.694 4.170 0.005 0.000 0.293 327 I C 0.041 176.155 176.117 -0.004 0.000 0.987 327 I CA -0.759 60.498 61.300 -0.073 0.000 1.185 327 I CB 1.697 39.593 38.000 -0.173 0.000 1.341 327 I HN 0.589 nan 8.210 nan 0.000 0.455 328 K N 6.950 127.405 120.400 0.091 0.000 2.378 328 K HA 0.535 4.858 4.320 0.005 0.000 0.252 328 K C -1.197 175.542 176.600 0.232 0.000 0.931 328 K CA -0.733 55.622 56.287 0.112 0.000 0.794 328 K CB 1.814 34.326 32.500 0.021 0.000 1.181 328 K HN 0.545 nan 8.250 nan 0.000 0.425 329 L N 3.669 125.030 121.223 0.230 0.000 2.410 329 L HA 0.082 4.425 4.340 0.005 0.000 0.273 329 L C 0.620 177.602 176.870 0.187 0.000 1.152 329 L CA 0.089 55.032 54.840 0.171 0.000 0.855 329 L CB 0.823 43.003 42.059 0.202 0.000 1.129 329 L HN 0.669 nan 8.230 nan 0.000 0.463 330 Q N 2.986 122.847 119.800 0.102 0.000 2.263 330 Q HA 0.064 4.407 4.340 0.005 0.000 0.270 330 Q C -0.554 175.437 176.000 -0.015 0.000 1.104 330 Q CA 0.197 56.031 55.803 0.051 0.000 0.909 330 Q CB 0.571 29.325 28.738 0.026 0.000 1.214 330 Q HN 0.510 nan 8.270 nan 0.000 0.400 331 S N 5.701 121.314 115.700 -0.145 0.000 2.673 331 S HA 0.468 4.941 4.470 0.005 0.000 0.256 331 S C -2.683 171.760 174.600 -0.260 0.000 1.141 331 S CA -1.362 56.595 58.200 -0.406 0.000 1.109 331 S CB 0.925 63.660 63.200 -0.774 0.000 1.101 331 S HN 0.537 nan 8.310 nan 0.000 0.471 332 P HA 0.287 nan 4.420 nan 0.000 0.271 332 P C -0.607 176.589 177.300 -0.174 0.000 1.216 332 P CA -0.297 62.716 63.100 -0.145 0.000 0.776 332 P CB 0.339 31.974 31.700 -0.108 0.000 0.881 333 D N 0.673 120.997 120.400 -0.127 0.000 2.563 333 D HA -0.022 4.621 4.640 0.005 0.000 0.229 333 D C -0.124 176.079 176.300 -0.161 0.000 1.159 333 D CA 0.515 54.439 54.000 -0.128 0.000 0.869 333 D CB 0.227 40.996 40.800 -0.051 0.000 1.203 333 D HN -0.032 nan 8.370 nan 0.000 0.478 334 V N 2.672 122.447 119.914 -0.231 0.000 2.348 334 V HA 0.279 4.402 4.120 0.005 0.000 0.270 334 V C 1.563 177.480 176.094 -0.295 0.000 1.037 334 V CA -0.165 61.916 62.300 -0.366 0.000 0.872 334 V CB 0.557 31.991 31.823 -0.648 0.000 1.002 334 V HN 0.703 nan 8.190 nan 0.000 0.464 335 K N 6.193 126.486 120.400 -0.177 0.000 2.020 335 K HA -0.183 4.139 4.320 0.005 0.000 0.212 335 K C 1.619 178.261 176.600 0.071 0.000 1.050 335 K CA 2.241 58.522 56.287 -0.009 0.000 0.929 335 K CB -0.895 31.647 32.500 0.070 0.000 0.714 335 K HN 0.998 nan 8.250 nan 0.000 0.443 336 W N -0.931 120.471 121.300 0.171 0.000 2.465 336 W HA -0.029 4.633 4.660 0.003 0.000 0.268 336 W C 1.766 178.428 176.519 0.238 0.000 1.242 336 W CA 0.456 57.914 57.345 0.190 0.000 1.248 336 W CB -0.857 28.720 29.460 0.196 0.000 1.118 336 W HN 0.238 nan 8.180 nan 0.000 0.587 337 F N 3.240 123.111 119.950 -0.131 0.000 2.102 337 F HA -0.201 4.328 4.527 0.004 0.000 0.298 337 F C 1.867 177.780 175.800 0.188 0.000 1.105 337 F CA 2.342 60.349 58.000 0.010 0.000 1.239 337 F CB -0.603 38.211 39.000 -0.311 0.000 0.991 337 F HN -0.300 nan 8.300 nan 0.000 0.474 338 D N 0.326 120.781 120.400 0.091 0.000 2.144 338 D HA -0.166 4.477 4.640 0.005 0.000 0.199 338 D C 1.958 178.245 176.300 -0.022 0.000 0.984 338 D CA 1.373 55.389 54.000 0.025 0.000 0.834 338 D CB -0.495 40.393 40.800 0.147 0.000 0.955 338 D HN 0.347 nan 8.370 nan 0.000 0.465 339 D N -0.491 119.949 120.400 0.067 0.000 2.092 339 D HA -0.193 4.450 4.640 0.005 0.000 0.193 339 D C 1.958 178.262 176.300 0.005 0.000 0.994 339 D CA 0.877 54.918 54.000 0.069 0.000 0.828 339 D CB -0.350 40.548 40.800 0.163 0.000 0.963 339 D HN 0.330 nan 8.370 nan 0.000 0.450 340 Y N 0.177 120.396 120.300 -0.135 0.000 2.184 340 Y HA -0.263 4.289 4.550 0.003 0.000 0.290 340 Y C 2.376 178.098 175.900 -0.297 0.000 1.129 340 Y CA 1.285 59.200 58.100 -0.309 0.000 1.144 340 Y CB -0.683 37.355 38.460 -0.703 0.000 0.995 340 Y HN -0.071 nan 8.280 nan 0.000 0.513 341 Y N 0.780 120.706 120.300 -0.623 0.000 2.145 341 Y HA -0.238 4.314 4.550 0.003 0.000 0.286 341 Y C 2.005 177.654 175.900 -0.419 0.000 1.145 341 Y CA 2.112 59.801 58.100 -0.685 0.000 1.148 341 Y CB -0.582 37.359 38.460 -0.866 0.000 0.981 341 Y HN 0.196 nan 8.280 nan 0.000 0.507 342 L N -0.151 120.884 121.223 -0.314 0.000 2.362 342 L HA -0.160 4.183 4.340 0.005 0.000 0.219 342 L C 2.036 178.779 176.870 -0.212 0.000 1.134 342 L CA 1.189 55.877 54.840 -0.253 0.000 0.807 342 L CB -0.378 41.585 42.059 -0.161 0.000 0.927 342 L HN 0.107 nan 8.230 nan 0.000 0.447 343 K N -0.045 120.191 120.400 -0.273 0.000 2.418 343 K HA 0.094 4.417 4.320 0.005 0.000 0.195 343 K C 0.485 176.912 176.600 -0.289 0.000 1.035 343 K CA 0.065 56.211 56.287 -0.236 0.000 1.003 343 K CB 0.102 32.474 32.500 -0.214 0.000 0.793 343 K HN 0.195 nan 8.250 nan 0.000 0.494 344 L N 1.999 122.979 121.223 -0.405 0.000 2.456 344 L HA 0.057 4.400 4.340 0.005 0.000 0.272 344 L C 0.435 177.129 176.870 -0.292 0.000 1.189 344 L CA 0.109 54.677 54.840 -0.453 0.000 0.846 344 L CB 0.306 41.958 42.059 -0.678 0.000 1.111 344 L HN 0.050 nan 8.230 nan 0.000 0.475 345 R N 3.207 123.481 120.500 -0.375 0.000 2.621 345 R HA 0.297 4.640 4.340 0.005 0.000 0.292 345 R C -1.900 174.172 176.300 -0.380 0.000 0.969 345 R CA -1.855 54.002 56.100 -0.405 0.000 0.887 345 R CB 1.886 31.988 30.300 -0.329 0.000 1.180 345 R HN 0.286 nan 8.270 nan 0.000 0.450 346 P HA -0.079 nan 4.420 nan 0.000 0.220 346 P C 0.242 177.398 177.300 -0.239 0.000 1.148 346 P CA 1.141 64.092 63.100 -0.248 0.000 0.803 346 P CB 0.557 31.882 31.700 -0.625 0.000 0.782 347 E N -0.607 119.421 120.200 -0.287 0.000 2.358 347 E HA -0.039 4.313 4.350 0.005 0.000 0.195 347 E C 1.502 177.924 176.600 -0.297 0.000 1.010 347 E CA 1.378 57.659 56.400 -0.199 0.000 0.856 347 E CB -0.527 29.088 29.700 -0.142 0.000 0.795 347 E HN 0.390 nan 8.360 nan 0.000 0.504 348 T N -3.491 110.825 114.554 -0.397 0.000 3.087 348 T HA 0.150 4.503 4.350 0.005 0.000 0.283 348 T C 0.421 174.864 174.700 -0.428 0.000 0.956 348 T CA -0.511 61.372 62.100 -0.362 0.000 0.894 348 T CB -0.077 68.658 68.868 -0.223 0.000 1.160 348 T HN -0.127 nan 8.240 nan 0.000 0.532 349 N N 1.574 119.956 118.700 -0.530 0.000 3.114 349 N HA 0.221 4.964 4.740 0.005 0.000 0.289 349 N C 0.605 175.930 175.510 -0.307 0.000 1.519 349 N CA -0.440 52.352 53.050 -0.431 0.000 1.026 349 N CB -0.103 37.989 38.487 -0.658 0.000 1.306 349 N HN 0.292 nan 8.380 nan 0.000 0.495 350 H N 0.524 119.571 119.070 -0.038 0.000 2.482 350 H HA 0.021 4.580 4.556 0.004 0.000 0.286 350 H C 1.607 176.934 175.328 -0.001 0.000 1.017 350 H CA 0.674 56.721 56.048 -0.001 0.000 1.322 350 H CB 0.418 30.178 29.762 -0.004 0.000 1.426 350 H HN 0.572 nan 8.280 nan 0.000 0.546 351 R N 1.110 121.663 120.500 0.087 0.000 2.193 351 R HA -0.083 4.260 4.340 0.005 0.000 0.229 351 R C 0.498 176.832 176.300 0.057 0.000 1.110 351 R CA 0.994 57.136 56.100 0.071 0.000 0.988 351 R CB -0.151 30.193 30.300 0.072 0.000 0.871 351 R HN -0.049 nan 8.270 nan 0.000 0.458 352 N N 1.915 120.657 118.700 0.070 0.000 2.500 352 N HA 0.128 4.871 4.740 0.005 0.000 0.236 352 N C -1.867 173.702 175.510 0.098 0.000 1.022 352 N CA -2.721 50.407 53.050 0.130 0.000 0.935 352 N CB 1.591 40.227 38.487 0.248 0.000 1.147 352 N HN -0.010 nan 8.380 nan 0.000 0.512 353 P HA -0.036 nan 4.420 nan 0.000 0.223 353 P C 0.930 178.175 177.300 -0.092 0.000 1.151 353 P CA 0.923 63.888 63.100 -0.224 0.000 0.787 353 P CB 0.118 31.494 31.700 -0.540 0.000 0.788 354 W N -1.724 119.729 121.300 0.255 0.000 2.905 354 W HA 0.089 4.741 4.660 -0.013 0.000 0.251 354 W C 1.869 178.591 176.519 0.339 0.000 1.305 354 W CA -0.256 57.246 57.345 0.262 0.000 1.465 354 W CB -1.299 28.272 29.460 0.185 0.000 1.122 354 W HN -0.081 nan 8.180 nan 0.000 0.659 355 F N 1.942 122.136 119.950 0.406 0.000 2.134 355 F HA -0.245 4.284 4.527 0.002 0.000 0.299 355 F C 2.465 178.543 175.800 0.465 0.000 1.097 355 F CA 1.984 60.255 58.000 0.452 0.000 1.264 355 F CB -0.378 38.805 39.000 0.306 0.000 1.001 355 F HN -0.147 nan 8.300 nan 0.000 0.479 356 Q N -0.333 119.720 119.800 0.421 0.000 2.084 356 Q HA -0.259 4.084 4.340 0.005 0.000 0.202 356 Q C 2.267 178.430 176.000 0.273 0.000 0.978 356 Q CA 1.794 57.776 55.803 0.299 0.000 0.844 356 Q CB -0.463 28.425 28.738 0.250 0.000 0.898 356 Q HN 0.552 nan 8.270 nan 0.000 0.426 357 E N 0.333 120.712 120.200 0.299 0.000 2.058 357 E HA -0.234 4.119 4.350 0.005 0.000 0.194 357 E C 1.824 178.587 176.600 0.272 0.000 0.997 357 E CA 1.221 57.793 56.400 0.286 0.000 0.801 357 E CB -0.150 29.759 29.700 0.349 0.000 0.746 357 E HN 0.309 nan 8.360 nan 0.000 0.450 358 F N 0.880 120.910 119.950 0.134 0.000 2.102 358 F HA -0.213 4.316 4.527 0.004 0.000 0.298 358 F C 2.145 177.942 175.800 -0.005 0.000 1.105 358 F CA 1.783 59.803 58.000 0.034 0.000 1.239 358 F CB -0.738 38.233 39.000 -0.048 0.000 0.991 358 F HN 0.210 nan 8.300 nan 0.000 0.474 359 W N 1.728 122.665 121.300 -0.605 0.000 2.335 359 W HA -0.248 4.414 4.660 0.002 0.000 0.311 359 W C 2.248 178.632 176.519 -0.224 0.000 1.213 359 W CA 2.323 59.327 57.345 -0.568 0.000 1.274 359 W CB -0.637 28.669 29.460 -0.256 0.000 1.148 359 W HN 0.240 nan 8.180 nan 0.000 0.498 360 Q N -1.665 118.212 119.800 0.129 0.000 2.124 360 Q HA -0.263 4.080 4.340 0.005 0.000 0.202 360 Q C 2.323 178.335 176.000 0.020 0.000 0.977 360 Q CA 1.664 57.540 55.803 0.122 0.000 0.850 360 Q CB -0.704 28.134 28.738 0.166 0.000 0.901 360 Q HN 0.454 nan 8.270 nan 0.000 0.429 361 H N 0.662 119.670 119.070 -0.103 0.000 2.333 361 H HA -0.065 4.496 4.556 0.008 0.000 0.302 361 H C 2.214 177.390 175.328 -0.253 0.000 1.075 361 H CA 1.535 57.517 56.048 -0.109 0.000 1.348 361 H CB 0.327 30.075 29.762 -0.023 0.000 1.393 361 H HN 0.011 nan 8.280 nan 0.000 0.509 362 R N 0.346 120.516 120.500 -0.550 0.000 2.127 362 R HA -0.128 4.215 4.340 0.005 0.000 0.238 362 R C 1.254 176.988 176.300 -0.944 0.000 1.134 362 R CA 1.870 57.440 56.100 -0.884 0.000 0.975 362 R CB -0.790 28.653 30.300 -1.429 0.000 0.865 362 R HN 0.323 nan 8.270 nan 0.000 0.447 363 F N 0.111 119.780 119.950 -0.468 0.000 2.682 363 F HA 0.311 4.841 4.527 0.005 0.000 0.308 363 F C 0.180 175.847 175.800 -0.221 0.000 1.093 363 F CA -0.577 57.210 58.000 -0.356 0.000 1.244 363 F CB 0.507 39.240 39.000 -0.445 0.000 1.052 363 F HN -0.083 nan 8.300 nan 0.000 0.573 364 Q N 0.696 120.439 119.800 -0.094 0.000 2.451 364 Q HA -0.235 4.107 4.340 0.005 0.000 0.305 364 Q C -0.229 175.778 176.000 0.012 0.000 1.345 364 Q CA 1.014 56.782 55.803 -0.057 0.000 0.854 364 Q CB -2.157 26.535 28.738 -0.076 0.000 1.162 364 Q HN 0.615 nan 8.270 nan 0.000 0.440 365 c N -2.384 116.245 118.600 0.048 0.000 3.213 365 c HA 0.879 5.452 4.570 0.005 0.000 0.319 365 c C 0.060 174.206 174.090 0.094 0.000 1.386 365 c CA -1.285 55.085 56.329 0.069 0.000 1.494 365 c CB 2.470 45.027 42.510 0.078 0.000 1.905 365 c HN 0.545 nan 8.230 nan 0.000 0.456 366 R N 0.728 121.280 120.500 0.087 0.000 2.514 366 R HA 0.750 5.093 4.340 0.005 0.000 0.301 366 R C -1.243 175.116 176.300 0.098 0.000 0.962 366 R CA -0.598 55.558 56.100 0.093 0.000 0.882 366 R CB 0.937 31.277 30.300 0.068 0.000 1.143 366 R HN 0.867 nan 8.270 nan 0.000 0.452 367 L N 3.235 124.524 121.223 0.111 0.000 2.395 367 L HA 0.152 4.495 4.340 0.005 0.000 0.269 367 L C 1.703 178.609 176.870 0.060 0.000 1.133 367 L CA 0.018 54.911 54.840 0.089 0.000 0.812 367 L CB 1.147 43.262 42.059 0.092 0.000 1.125 367 L HN 0.809 nan 8.230 nan 0.000 0.452 368 E N 1.045 121.270 120.200 0.041 0.000 2.204 368 E HA -0.074 4.279 4.350 0.005 0.000 0.195 368 E C 0.655 177.274 176.600 0.032 0.000 0.990 368 E CA 0.797 57.215 56.400 0.030 0.000 0.821 368 E CB 0.323 30.034 29.700 0.018 0.000 0.750 368 E HN 0.836 nan 8.360 nan 0.000 0.477 379 K N 0.562 120.976 120.400 0.023 0.000 2.087 379 K HA 0.759 5.082 4.320 0.005 0.000 0.255 379 K C 0.357 176.976 176.600 0.031 0.000 0.988 379 K CA 0.306 56.607 56.287 0.022 0.000 0.915 379 K CB 0.767 33.277 32.500 0.017 0.000 1.043 379 K HN 0.726 nan 8.250 nan 0.000 0.457 380 T N 0.252 114.823 114.554 0.027 0.000 2.889 380 T HA 0.322 4.675 4.350 0.005 0.000 0.291 380 T C -0.027 174.694 174.700 0.036 0.000 0.995 380 T CA -0.443 61.677 62.100 0.034 0.000 1.092 380 T CB -0.126 68.757 68.868 0.025 0.000 0.954 380 T HN 0.630 nan 8.240 nan 0.000 0.506 381 c N 6.019 124.653 118.600 0.057 0.000 2.651 381 c HA 0.235 4.808 4.570 0.005 0.000 0.410 381 c C 0.917 175.025 174.090 0.030 0.000 1.372 381 c CA -0.745 55.624 56.329 0.067 0.000 1.707 381 c CB -1.709 40.896 42.510 0.158 0.000 2.501 381 c HN 0.843 nan 8.230 nan 0.000 0.598 382 N N 1.526 120.223 118.700 -0.004 0.000 2.492 382 N HA 0.084 4.826 4.740 0.005 0.000 0.260 382 N C 1.211 176.708 175.510 -0.022 0.000 1.215 382 N CA 0.155 53.192 53.050 -0.022 0.000 0.923 382 N CB 0.807 39.269 38.487 -0.042 0.000 1.092 382 N HN 0.788 nan 8.380 nan 0.000 0.448 383 S N -0.498 115.188 115.700 -0.023 0.000 2.481 383 S HA -0.127 4.346 4.470 0.005 0.000 0.231 383 S C 1.539 176.119 174.600 -0.032 0.000 0.996 383 S CA 0.757 58.940 58.200 -0.029 0.000 0.942 383 S CB -0.351 62.828 63.200 -0.035 0.000 0.768 383 S HN 0.570 nan 8.310 nan 0.000 0.520 384 S N 1.914 117.589 115.700 -0.042 0.000 2.453 384 S HA 0.179 4.652 4.470 0.005 0.000 0.231 384 S C 0.777 175.333 174.600 -0.073 0.000 1.005 384 S CA -0.231 57.939 58.200 -0.049 0.000 0.949 384 S CB -0.924 62.247 63.200 -0.048 0.000 0.774 384 S HN 0.507 nan 8.310 nan 0.000 0.510 385 L N 1.994 123.139 121.223 -0.130 0.000 2.573 385 L HA 0.234 4.577 4.340 0.005 0.000 0.290 385 L C 0.591 177.399 176.870 -0.104 0.000 1.247 385 L CA 0.348 54.998 54.840 -0.316 0.000 0.876 385 L CB -0.012 41.636 42.059 -0.686 0.000 1.123 385 L HN 0.236 nan 8.230 nan 0.000 0.505 386 T N 1.900 116.368 114.554 -0.143 0.000 2.889 386 T HA 0.392 4.745 4.350 0.005 0.000 0.315 386 T C 0.594 175.393 174.700 0.164 0.000 1.291 386 T CA -0.716 61.450 62.100 0.111 0.000 1.028 386 T CB 1.081 69.984 68.868 0.058 0.000 1.235 386 T HN 0.469 nan 8.240 nan 0.000 0.491 387 L N 2.580 123.947 121.223 0.239 0.000 2.291 387 L HA 0.140 4.483 4.340 0.005 0.000 0.214 387 L C 2.554 179.512 176.870 0.148 0.000 1.120 387 L CA 0.844 55.812 54.840 0.214 0.000 0.799 387 L CB -0.260 41.914 42.059 0.191 0.000 0.925 387 L HN 0.678 nan 8.230 nan 0.000 0.446 388 K N -0.331 120.114 120.400 0.074 0.000 2.293 388 K HA -0.107 4.216 4.320 0.005 0.000 0.204 388 K C 0.484 177.119 176.600 0.057 0.000 1.045 388 K CA 0.855 57.175 56.287 0.055 0.000 0.933 388 K CB -0.301 32.212 32.500 0.021 0.000 0.736 388 K HN 0.273 nan 8.250 nan 0.000 0.463 389 T N 1.111 115.668 114.554 0.005 0.000 2.832 389 T HA 0.044 4.397 4.350 0.005 0.000 0.296 389 T C -0.251 174.361 174.700 -0.147 0.000 0.968 389 T CA -0.415 61.572 62.100 -0.189 0.000 1.107 389 T CB 0.664 69.359 68.868 -0.288 0.000 0.916 389 T HN 0.345 nan 8.240 nan 0.000 0.517 390 H N -0.429 118.702 119.070 0.101 0.000 2.781 390 H HA -0.197 4.361 4.556 0.004 0.000 0.301 390 H C 0.357 175.748 175.328 0.105 0.000 1.124 390 H CA 0.814 56.902 56.048 0.067 0.000 1.154 390 H CB -2.144 27.634 29.762 0.025 0.000 1.355 390 H HN 0.813 nan 8.280 nan 0.000 0.385 391 H N 0.382 119.530 119.070 0.129 0.000 2.886 391 H HA 0.432 4.991 4.556 0.004 0.000 0.329 391 H C -0.409 175.000 175.328 0.135 0.000 1.044 391 H CA 0.092 56.235 56.048 0.158 0.000 1.456 391 H CB 0.620 30.487 29.762 0.175 0.000 1.464 391 H HN 0.107 nan 8.280 nan 0.000 0.573 392 V N 6.374 125.962 119.914 -0.544 0.000 2.569 392 V HA 0.158 4.281 4.120 0.005 0.000 0.301 392 V C -0.229 175.532 176.094 -0.554 0.000 1.044 392 V CA -1.008 61.032 62.300 -0.434 0.000 0.874 392 V CB 1.467 33.245 31.823 -0.074 0.000 1.002 392 V HN 0.827 nan 8.190 nan 0.000 0.424 393 Q N 2.638 122.180 119.800 -0.430 0.000 2.286 393 Q HA 0.205 4.548 4.340 0.005 0.000 0.257 393 Q C -0.008 175.910 176.000 -0.137 0.000 0.941 393 Q CA -0.512 55.188 55.803 -0.171 0.000 0.912 393 Q CB 0.997 29.733 28.738 -0.004 0.000 1.192 393 Q HN 0.845 nan 8.270 nan 0.000 0.410 394 D N 2.203 122.501 120.400 -0.170 0.000 2.836 394 D HA -0.127 4.516 4.640 0.005 0.000 0.220 394 D C 0.069 176.255 176.300 -0.189 0.000 1.094 394 D CA 0.827 54.710 54.000 -0.195 0.000 0.820 394 D CB 0.816 41.421 40.800 -0.325 0.000 1.171 394 D HN 0.558 nan 8.370 nan 0.000 0.507 395 S N 3.210 118.835 115.700 -0.124 0.000 2.428 395 S HA -0.080 4.392 4.470 0.005 0.000 0.230 395 S C 1.330 175.872 174.600 -0.097 0.000 1.014 395 S CA 0.704 58.847 58.200 -0.094 0.000 0.957 395 S CB 0.060 63.233 63.200 -0.046 0.000 0.784 395 S HN 0.530 nan 8.310 nan 0.000 0.499 396 K N 0.409 120.761 120.400 -0.081 0.000 2.446 396 K HA 0.244 4.567 4.320 0.005 0.000 0.203 396 K C 1.341 177.880 176.600 -0.101 0.000 1.027 396 K CA -0.210 56.124 56.287 0.077 0.000 1.166 396 K CB 0.025 32.675 32.500 0.251 0.000 0.869 396 K HN 0.181 nan 8.250 nan 0.000 0.504 397 M N 1.074 120.502 119.600 -0.288 0.000 2.106 397 M HA -0.114 4.369 4.480 0.005 0.000 0.259 397 M C 1.812 177.900 176.300 -0.353 0.000 1.068 397 M CA 1.840 56.890 55.300 -0.417 0.000 1.100 397 M CB -0.872 31.401 32.600 -0.545 0.000 1.351 397 M HN 0.199 nan 8.290 nan 0.000 0.404 398 G N -1.265 107.304 108.800 -0.385 0.000 2.432 398 G HA2 -0.198 3.765 3.960 0.005 0.000 0.219 398 G HA3 -0.198 3.765 3.960 0.005 0.000 0.219 398 G C 1.190 175.973 174.900 -0.195 0.000 1.135 398 G CA 0.861 45.754 45.100 -0.345 0.000 0.767 398 G HN 0.493 nan 8.290 nan 0.000 0.550 399 F N 0.656 120.598 119.950 -0.014 0.000 2.163 399 F HA 0.024 4.553 4.527 0.004 0.000 0.297 399 F C 2.810 178.675 175.800 0.108 0.000 1.094 399 F CA 0.224 58.270 58.000 0.077 0.000 1.290 399 F CB -0.917 38.151 39.000 0.114 0.000 1.017 399 F HN -0.038 nan 8.300 nan 0.000 0.483 400 V N 0.740 120.735 119.914 0.135 0.000 2.282 400 V HA -0.327 3.796 4.120 0.005 0.000 0.249 400 V C 2.370 178.524 176.094 0.099 0.000 1.057 400 V CA 2.001 64.267 62.300 -0.056 0.000 1.032 400 V CB -0.717 30.874 31.823 -0.387 0.000 0.645 400 V HN 0.300 nan 8.190 nan 0.000 0.447 401 I N 0.261 120.889 120.570 0.097 0.000 2.315 401 I HA -0.175 3.998 4.170 0.005 0.000 0.248 401 I C 2.317 178.685 176.117 0.418 0.000 1.117 401 I CA 1.278 62.723 61.300 0.243 0.000 1.404 401 I CB -0.517 37.620 38.000 0.229 0.000 1.071 401 I HN 0.348 nan 8.210 nan 0.000 0.419 402 N N 1.278 120.201 118.700 0.370 0.000 2.244 402 N HA -0.105 4.637 4.740 0.005 0.000 0.183 402 N C 1.901 177.719 175.510 0.513 0.000 1.016 402 N CA 1.481 54.822 53.050 0.486 0.000 0.866 402 N CB -0.346 38.356 38.487 0.358 0.000 0.980 402 N HN 0.339 nan 8.380 nan 0.000 0.430 403 A N 1.016 124.075 122.820 0.399 0.000 1.902 403 A HA -0.053 4.269 4.320 0.005 0.000 0.217 403 A C 2.277 180.028 177.584 0.280 0.000 1.181 403 A CA 0.921 53.170 52.037 0.354 0.000 0.623 403 A CB -0.614 18.589 19.000 0.339 0.000 0.818 403 A HN 0.212 nan 8.150 nan 0.000 0.443 404 I N -2.368 118.338 120.570 0.226 0.000 2.315 404 I HA -0.236 3.937 4.170 0.005 0.000 0.248 404 I C 2.296 178.422 176.117 0.015 0.000 1.117 404 I CA 1.225 62.580 61.300 0.091 0.000 1.404 404 I CB -0.344 37.673 38.000 0.027 0.000 1.071 404 I HN 0.383 nan 8.210 nan 0.000 0.419 405 Y N 0.497 120.844 120.300 0.079 0.000 2.293 405 Y HA -0.202 4.351 4.550 0.006 0.000 0.291 405 Y C 2.855 178.661 175.900 -0.155 0.000 1.137 405 Y CA 1.360 59.414 58.100 -0.076 0.000 1.202 405 Y CB -0.096 38.370 38.460 0.009 0.000 0.990 405 Y HN 0.073 nan 8.280 nan 0.000 0.537 406 S N -0.208 115.631 115.700 0.231 0.000 2.356 406 S HA -0.258 4.215 4.470 0.005 0.000 0.223 406 S C 2.000 176.702 174.600 0.169 0.000 1.032 406 S CA 1.572 59.929 58.200 0.262 0.000 1.005 406 S CB -0.421 63.049 63.200 0.449 0.000 0.867 406 S HN 0.376 nan 8.310 nan 0.000 0.449 407 M N 2.298 121.979 119.600 0.135 0.000 2.065 407 M HA -0.088 4.395 4.480 0.005 0.000 0.259 407 M C 2.092 178.399 176.300 0.012 0.000 1.069 407 M CA 1.778 57.123 55.300 0.076 0.000 1.110 407 M CB -1.037 31.590 32.600 0.044 0.000 1.328 407 M HN 0.266 nan 8.290 nan 0.000 0.405 408 A N -1.075 121.697 122.820 -0.080 0.000 1.884 408 A HA -0.255 4.068 4.320 0.005 0.000 0.219 408 A C 2.086 179.567 177.584 -0.171 0.000 1.197 408 A CA 2.264 54.186 52.037 -0.192 0.000 0.637 408 A CB -1.533 17.237 19.000 -0.384 0.000 0.827 408 A HN 0.655 nan 8.150 nan 0.000 0.450 409 Y N -0.035 120.183 120.300 -0.138 0.000 2.293 409 Y HA -0.004 4.548 4.550 0.004 0.000 0.291 409 Y C 2.773 178.681 175.900 0.013 0.000 1.137 409 Y CA 0.826 58.858 58.100 -0.113 0.000 1.202 409 Y CB -0.831 37.450 38.460 -0.299 0.000 0.990 409 Y HN 0.333 nan 8.280 nan 0.000 0.537 410 G N -0.092 108.806 108.800 0.163 0.000 2.421 410 G HA2 -0.230 3.733 3.960 0.005 0.000 0.216 410 G HA3 -0.230 3.733 3.960 0.005 0.000 0.216 410 G C 1.651 176.613 174.900 0.102 0.000 1.171 410 G CA 1.111 46.292 45.100 0.135 0.000 0.775 410 G HN 0.353 nan 8.290 nan 0.000 0.543 411 L N -0.521 120.745 121.223 0.072 0.000 2.046 411 L HA -0.058 4.284 4.340 0.005 0.000 0.208 411 L C 2.598 179.502 176.870 0.056 0.000 1.077 411 L CA 1.560 56.427 54.840 0.046 0.000 0.747 411 L CB -0.534 41.533 42.059 0.013 0.000 0.896 411 L HN 0.334 nan 8.230 nan 0.000 0.432 412 H N 0.175 119.230 119.070 -0.025 0.000 2.326 412 H HA -0.111 4.447 4.556 0.004 0.000 0.301 412 H C 2.195 177.536 175.328 0.021 0.000 1.081 412 H CA 1.774 57.809 56.048 -0.022 0.000 1.334 412 H CB 0.174 29.899 29.762 -0.062 0.000 1.385 412 H HN 0.223 nan 8.280 nan 0.000 0.504 413 N N 0.277 119.059 118.700 0.136 0.000 2.120 413 N HA -0.182 4.560 4.740 0.005 0.000 0.188 413 N C 2.109 177.624 175.510 0.009 0.000 1.024 413 N CA 1.438 54.535 53.050 0.079 0.000 0.852 413 N CB -0.447 38.116 38.487 0.128 0.000 1.003 413 N HN 0.472 nan 8.380 nan 0.000 0.424 414 M N 0.901 120.513 119.600 0.021 0.000 2.080 414 M HA -0.208 4.275 4.480 0.005 0.000 0.260 414 M C 2.161 178.443 176.300 -0.029 0.000 1.068 414 M CA 1.602 56.906 55.300 0.007 0.000 1.109 414 M CB -0.020 32.594 32.600 0.023 0.000 1.342 414 M HN 0.035 nan 8.290 nan 0.000 0.405 415 Q N 0.186 119.946 119.800 -0.066 0.000 2.170 415 Q HA -0.181 4.162 4.340 0.005 0.000 0.203 415 Q C 1.814 177.738 176.000 -0.126 0.000 0.976 415 Q CA 1.854 57.597 55.803 -0.100 0.000 0.858 415 Q CB -0.205 28.453 28.738 -0.134 0.000 0.907 415 Q HN 0.660 nan 8.270 nan 0.000 0.433 416 M N -0.192 119.309 119.600 -0.165 0.000 2.200 416 M HA -0.119 4.363 4.480 0.005 0.000 0.265 416 M C 2.319 178.582 176.300 -0.063 0.000 1.066 416 M CA 1.647 56.867 55.300 -0.133 0.000 1.127 416 M CB -0.050 32.464 32.600 -0.143 0.000 1.379 416 M HN 0.187 nan 8.290 nan 0.000 0.420 417 S N 0.193 115.869 115.700 -0.041 0.000 2.425 417 S HA 0.030 4.503 4.470 0.005 0.000 0.225 417 S C 1.705 176.295 174.600 -0.016 0.000 1.024 417 S CA 0.610 58.799 58.200 -0.018 0.000 0.951 417 S CB -0.513 62.684 63.200 -0.004 0.000 0.796 417 S HN 0.464 nan 8.310 nan 0.000 0.498 418 L N 0.266 121.477 121.223 -0.020 0.000 2.416 418 L HA 0.288 4.631 4.340 0.005 0.000 0.216 418 L C 0.199 177.058 176.870 -0.020 0.000 1.098 418 L CA -0.007 54.824 54.840 -0.014 0.000 0.840 418 L CB 0.191 42.244 42.059 -0.009 0.000 0.981 418 L HN 0.395 nan 8.230 nan 0.000 0.462 419 c N 0.274 118.854 118.600 -0.032 0.000 3.414 419 c HA 0.254 4.826 4.570 0.005 0.000 0.208 419 c C -0.894 173.173 174.090 -0.038 0.000 1.422 419 c CA -0.976 55.334 56.329 -0.033 0.000 1.437 419 c CB 0.074 42.561 42.510 -0.038 0.000 1.850 419 c HN 0.183 nan 8.230 nan 0.000 0.481 420 P HA -0.028 nan 4.420 nan 0.000 0.216 420 P C 1.201 178.488 177.300 -0.023 0.000 1.153 420 P CA 1.707 64.791 63.100 -0.027 0.000 0.844 420 P CB 0.294 31.984 31.700 -0.016 0.000 0.787 421 G N -2.002 106.788 108.800 -0.017 0.000 3.605 421 G HA2 0.404 4.367 3.960 0.005 0.000 0.277 421 G HA3 0.404 4.367 3.960 0.005 0.000 0.277 421 G C -0.033 174.858 174.900 -0.014 0.000 1.093 421 G CA 0.005 45.097 45.100 -0.013 0.000 0.821 421 G HN 0.404 nan 8.290 nan 0.000 0.532 422 Y N -1.214 119.074 120.300 -0.020 0.000 2.462 422 Y HA 0.791 5.344 4.550 0.005 0.000 0.346 422 Y C -0.246 175.639 175.900 -0.024 0.000 0.976 422 Y CA -1.682 56.407 58.100 -0.019 0.000 1.044 422 Y CB 1.401 39.850 38.460 -0.019 0.000 1.230 422 Y HN 0.488 nan 8.280 nan 0.000 0.455 423 A N 2.392 125.201 122.820 -0.018 0.000 2.260 423 A HA 0.868 5.191 4.320 0.005 0.000 0.308 423 A C 0.827 178.400 177.584 -0.018 0.000 1.254 423 A CA 0.146 52.172 52.037 -0.018 0.000 0.874 423 A CB -0.214 18.780 19.000 -0.010 0.000 1.153 423 A HN 3.002 nan 8.150 nan 0.000 0.527 424 G N 0.441 109.227 108.800 -0.023 0.000 2.479 424 G HA2 0.043 4.006 3.960 0.005 0.000 0.686 424 G HA3 0.043 4.006 3.960 0.005 0.000 0.686 424 G C -0.672 174.214 174.900 -0.023 0.000 1.295 424 G CA -0.883 44.205 45.100 -0.021 0.000 0.922 424 G HN 1.001 nan 8.290 nan 0.000 0.582 425 L N 1.213 122.425 121.223 -0.019 0.000 2.485 425 L HA 0.321 4.663 4.340 0.005 0.000 0.279 425 L C 1.685 178.546 176.870 -0.014 0.000 1.124 425 L CA -0.197 54.633 54.840 -0.016 0.000 0.888 425 L CB -0.626 41.425 42.059 -0.013 0.000 1.217 425 L HN 0.925 nan 8.230 nan 0.000 0.464 426 c N 1.520 120.112 118.600 -0.015 0.000 2.347 426 c HA 0.317 4.890 4.570 0.005 0.000 0.366 426 c C 1.668 175.754 174.090 -0.007 0.000 1.241 426 c CA -0.861 55.461 56.329 -0.011 0.000 2.360 426 c CB 1.269 43.771 42.510 -0.014 0.000 2.290 426 c HN 0.761 nan 8.230 nan 0.000 0.587 427 D N 1.033 121.430 120.400 -0.005 0.000 2.158 427 D HA -0.097 4.546 4.640 0.005 0.000 0.197 427 D C 2.201 178.501 176.300 0.001 0.000 0.995 427 D CA 2.245 56.244 54.000 -0.001 0.000 0.846 427 D CB -0.465 40.334 40.800 -0.001 0.000 0.941 427 D HN 0.842 nan 8.370 nan 0.000 0.456 428 A N -0.334 122.486 122.820 -0.000 0.000 2.168 428 A HA -0.006 4.317 4.320 0.005 0.000 0.215 428 A C 1.874 179.460 177.584 0.004 0.000 1.152 428 A CA 0.626 52.664 52.037 0.002 0.000 0.716 428 A CB -0.286 18.714 19.000 0.001 0.000 0.794 428 A HN 0.172 nan 8.150 nan 0.000 0.465 429 M N -0.735 118.866 119.600 0.002 0.000 2.560 429 M HA 0.158 4.640 4.480 0.005 0.000 0.297 429 M C -0.614 175.689 176.300 0.006 0.000 1.201 429 M CA 0.241 55.544 55.300 0.004 0.000 0.973 429 M CB 0.393 32.992 32.600 -0.002 0.000 1.401 429 M HN 0.042 nan 8.290 nan 0.000 0.497 430 K N 2.071 122.475 120.400 0.006 0.000 2.464 430 K HA 0.385 4.708 4.320 0.005 0.000 0.252 430 K C -2.301 174.306 176.600 0.011 0.000 1.000 430 K CA -1.379 54.913 56.287 0.007 0.000 0.951 430 K CB 1.259 33.761 32.500 0.004 0.000 1.183 430 K HN 0.030 nan 8.250 nan 0.000 0.445 431 P HA 0.333 nan 4.420 nan 0.000 0.297 431 P C -0.334 176.978 177.300 0.020 0.000 1.307 431 P CA -0.691 62.419 63.100 0.017 0.000 0.773 431 P CB 0.857 32.570 31.700 0.022 0.000 1.265 432 I N 0.898 121.481 120.570 0.022 0.000 2.436 432 I HA 0.019 4.192 4.170 0.005 0.000 0.289 432 I C 0.740 176.882 176.117 0.041 0.000 1.083 432 I CA -0.073 61.243 61.300 0.028 0.000 1.372 432 I CB -0.208 37.806 38.000 0.025 0.000 1.408 432 I HN 0.216 nan 8.210 nan 0.000 0.516 433 D N 6.182 126.609 120.400 0.045 0.000 2.368 433 D HA 0.005 4.648 4.640 0.005 0.000 0.268 433 D C 1.261 177.611 176.300 0.084 0.000 1.298 433 D CA 0.268 54.304 54.000 0.060 0.000 0.938 433 D CB 1.335 42.167 40.800 0.053 0.000 1.101 433 D HN 0.744 nan 8.370 nan 0.000 0.509 434 G N 3.342 112.203 108.800 0.102 0.000 2.448 434 G HA2 -0.321 3.642 3.960 0.005 0.000 0.219 434 G HA3 -0.321 3.642 3.960 0.005 0.000 0.219 434 G C 1.726 176.776 174.900 0.251 0.000 1.127 434 G CA 1.131 46.324 45.100 0.155 0.000 0.766 434 G HN 0.590 nan 8.290 nan 0.000 0.552 435 R N 0.249 120.880 120.500 0.218 0.000 2.115 435 R HA 0.067 4.410 4.340 0.005 0.000 0.226 435 R C 2.494 178.863 176.300 0.114 0.000 1.100 435 R CA 1.837 58.065 56.100 0.214 0.000 0.980 435 R CB -0.858 29.542 30.300 0.166 0.000 0.875 435 R HN 0.374 nan 8.270 nan 0.000 0.445 436 K N 0.063 120.521 120.400 0.095 0.000 2.167 436 K HA 0.117 4.439 4.320 0.005 0.000 0.203 436 K C 2.205 178.847 176.600 0.070 0.000 1.052 436 K CA 0.861 57.187 56.287 0.066 0.000 0.956 436 K CB -0.623 31.909 32.500 0.053 0.000 0.735 436 K HN 0.376 nan 8.250 nan 0.000 0.451 437 L N 0.903 122.180 121.223 0.090 0.000 2.046 437 L HA -0.020 4.323 4.340 0.005 0.000 0.208 437 L C 2.095 179.021 176.870 0.094 0.000 1.077 437 L CA 1.541 56.437 54.840 0.093 0.000 0.747 437 L CB -0.791 41.329 42.059 0.103 0.000 0.896 437 L HN 0.202 nan 8.230 nan 0.000 0.432 438 L N -0.175 121.101 121.223 0.089 0.000 2.012 438 L HA -0.228 4.115 4.340 0.005 0.000 0.210 438 L C 2.652 179.529 176.870 0.011 0.000 1.073 438 L CA 2.279 57.122 54.840 0.005 0.000 0.748 438 L CB -1.198 40.745 42.059 -0.194 0.000 0.891 438 L HN 0.431 nan 8.230 nan 0.000 0.431 439 E N -1.288 118.923 120.200 0.018 0.000 2.070 439 E HA -0.266 4.087 4.350 0.005 0.000 0.197 439 E C 2.480 179.112 176.600 0.054 0.000 1.004 439 E CA 1.461 57.878 56.400 0.027 0.000 0.805 439 E CB -0.761 28.957 29.700 0.029 0.000 0.744 439 E HN 0.752 nan 8.360 nan 0.000 0.451 440 S N -0.746 114.994 115.700 0.066 0.000 2.368 440 S HA -0.002 4.471 4.470 0.005 0.000 0.224 440 S C 2.077 176.742 174.600 0.108 0.000 1.029 440 S CA 1.354 59.602 58.200 0.080 0.000 0.988 440 S CB -0.408 62.839 63.200 0.078 0.000 0.838 440 S HN 0.504 nan 8.310 nan 0.000 0.462 441 L N 0.918 122.222 121.223 0.134 0.000 2.275 441 L HA 0.041 4.383 4.340 0.005 0.000 0.215 441 L C 2.322 179.365 176.870 0.289 0.000 1.119 441 L CA 0.638 55.605 54.840 0.210 0.000 0.790 441 L CB -0.341 41.857 42.059 0.231 0.000 0.919 441 L HN 0.361 nan 8.230 nan 0.000 0.443 442 M N -0.453 119.266 119.600 0.198 0.000 2.619 442 M HA -0.058 4.424 4.480 0.005 0.000 0.251 442 M C 1.049 177.449 176.300 0.167 0.000 1.106 442 M CA 1.261 56.688 55.300 0.212 0.000 1.086 442 M CB -0.431 32.230 32.600 0.103 0.000 1.465 442 M HN 0.135 nan 8.290 nan 0.000 0.506 443 K N -0.073 120.396 120.400 0.114 0.000 2.576 443 K HA 0.163 4.486 4.320 0.005 0.000 0.209 443 K C -0.021 176.589 176.600 0.017 0.000 1.049 443 K CA -0.082 56.242 56.287 0.062 0.000 1.140 443 K CB 0.237 32.768 32.500 0.052 0.000 0.871 443 K HN 0.016 nan 8.250 nan 0.000 0.479 444 T N 2.448 116.982 114.554 -0.035 0.000 2.831 444 T HA -0.007 4.346 4.350 0.005 0.000 0.291 444 T C -0.166 174.408 174.700 -0.210 0.000 0.981 444 T CA 0.434 62.432 62.100 -0.171 0.000 1.174 444 T CB -0.044 68.445 68.868 -0.631 0.000 0.929 444 T HN 0.242 nan 8.240 nan 0.000 0.532 445 N N 3.571 122.212 118.700 -0.097 0.000 2.875 445 N HA 0.351 5.093 4.740 0.005 0.000 0.253 445 N C -1.253 174.182 175.510 -0.125 0.000 1.296 445 N CA -0.791 52.164 53.050 -0.158 0.000 0.816 445 N CB 0.387 38.810 38.487 -0.105 0.000 1.504 445 N HN 0.504 nan 8.380 nan 0.000 0.582 446 F N -0.910 118.825 119.950 -0.358 0.000 2.754 446 F HA 0.741 5.270 4.527 0.004 0.000 0.320 446 F C -0.814 174.802 175.800 -0.308 0.000 1.156 446 F CA -0.903 56.818 58.000 -0.466 0.000 0.950 446 F CB 0.915 39.316 39.000 -0.999 0.000 1.388 446 F HN -0.015 nan 8.300 nan 0.000 0.485 447 T N 1.478 115.961 114.554 -0.119 0.000 2.744 447 T HA 0.575 4.928 4.350 0.005 0.000 0.291 447 T C 0.423 175.092 174.700 -0.052 0.000 0.957 447 T CA -0.232 61.785 62.100 -0.138 0.000 1.002 447 T CB 0.893 69.725 68.868 -0.059 0.000 0.919 447 T HN 1.018 nan 8.240 nan 0.000 0.468 448 G N 0.965 109.660 108.800 -0.176 0.000 2.634 448 G HA2 0.286 4.249 3.960 0.005 0.000 0.255 448 G HA3 0.286 4.249 3.960 0.005 0.000 0.255 448 G C 1.343 176.233 174.900 -0.017 0.000 1.205 448 G CA -0.596 44.461 45.100 -0.072 0.000 0.884 448 G HN 0.586 nan 8.290 nan 0.000 0.549 449 V N 0.181 120.105 119.914 0.018 0.000 2.469 449 V HA -0.147 3.976 4.120 0.005 0.000 0.251 449 V C 2.638 178.748 176.094 0.026 0.000 1.064 449 V CA 2.812 65.145 62.300 0.056 0.000 1.066 449 V CB -0.268 31.648 31.823 0.155 0.000 0.667 449 V HN 0.635 nan 8.190 nan 0.000 0.461 450 S N -0.720 114.962 115.700 -0.031 0.000 2.501 450 S HA 0.304 4.777 4.470 0.005 0.000 0.220 450 S C 1.439 176.017 174.600 -0.036 0.000 0.997 450 S CA 0.799 58.970 58.200 -0.049 0.000 0.919 450 S CB 0.779 63.923 63.200 -0.093 0.000 0.778 450 S HN 1.061 nan 8.310 nan 0.000 0.523 451 G N 1.294 110.070 108.800 -0.040 0.000 2.229 451 G HA2 -0.144 3.819 3.960 0.005 0.000 0.189 451 G HA3 -0.144 3.819 3.960 0.005 0.000 0.189 451 G C -0.487 174.373 174.900 -0.066 0.000 1.000 451 G CA -0.347 44.728 45.100 -0.041 0.000 0.663 451 G HN 0.401 nan 8.290 nan 0.000 0.493 452 D N 1.422 121.772 120.400 -0.083 0.000 2.377 452 D HA 0.490 5.133 4.640 0.005 0.000 0.245 452 D C 1.033 177.235 176.300 -0.163 0.000 1.196 452 D CA 0.963 54.904 54.000 -0.099 0.000 0.962 452 D CB 0.866 41.617 40.800 -0.081 0.000 1.127 452 D HN 0.384 nan 8.370 nan 0.000 0.471 453 T N -1.268 113.184 114.554 -0.171 0.000 2.743 453 T HA 0.421 4.774 4.350 0.005 0.000 0.293 453 T C 0.253 174.759 174.700 -0.323 0.000 0.945 453 T CA -0.918 61.029 62.100 -0.255 0.000 1.030 453 T CB 0.309 69.067 68.868 -0.183 0.000 0.912 453 T HN 0.093 nan 8.240 nan 0.000 0.483 454 I N 4.285 124.501 120.570 -0.590 0.000 2.342 454 I HA 0.478 4.651 4.170 0.005 0.000 0.291 454 I C -0.020 175.777 176.117 -0.534 0.000 1.010 454 I CA -1.131 59.804 61.300 -0.609 0.000 1.308 454 I CB 0.677 38.072 38.000 -1.009 0.000 1.400 454 I HN 0.749 nan 8.210 nan 0.000 0.488 455 L N 6.992 128.020 121.223 -0.325 0.000 2.543 455 L HA 0.464 4.806 4.340 0.005 0.000 0.265 455 L C -1.171 175.689 176.870 -0.017 0.000 0.945 455 L CA -0.296 54.406 54.840 -0.230 0.000 0.869 455 L CB 1.962 43.947 42.059 -0.122 0.000 1.294 455 L HN 0.321 nan 8.230 nan 0.000 0.405 456 F N 2.642 122.589 119.950 -0.005 0.000 2.394 456 F HA 0.276 4.806 4.527 0.005 0.000 0.340 456 F C 0.640 176.447 175.800 0.012 0.000 1.105 456 F CA -1.070 56.935 58.000 0.010 0.000 1.124 456 F CB 1.206 40.218 39.000 0.021 0.000 1.145 456 F HN 0.548 nan 8.300 nan 0.000 0.505 457 D N 1.867 122.398 120.400 0.219 0.000 2.447 457 D HA 0.158 4.801 4.640 0.005 0.000 0.265 457 D C 1.206 177.570 176.300 0.107 0.000 1.250 457 D CA 0.113 54.188 54.000 0.125 0.000 1.046 457 D CB -0.055 40.800 40.800 0.093 0.000 1.095 457 D HN 0.616 nan 8.370 nan 0.000 0.555 458 E N -0.399 119.845 120.200 0.073 0.000 2.171 458 E HA -0.223 4.130 4.350 0.005 0.000 0.197 458 E C 1.344 177.975 176.600 0.050 0.000 0.997 458 E CA 1.608 58.043 56.400 0.057 0.000 0.810 458 E CB -0.957 28.769 29.700 0.043 0.000 0.738 458 E HN 0.521 nan 8.360 nan 0.000 0.467 459 N N -0.474 118.257 118.700 0.052 0.000 2.314 459 N HA 0.211 4.954 4.740 0.005 0.000 0.200 459 N C 1.216 176.743 175.510 0.029 0.000 1.135 459 N CA 0.756 53.835 53.050 0.049 0.000 0.835 459 N CB 0.875 39.395 38.487 0.055 0.000 0.989 459 N HN 0.595 nan 8.380 nan 0.000 0.478 460 G N 1.080 109.877 108.800 -0.005 0.000 2.198 460 G HA2 -0.231 3.732 3.960 0.005 0.000 0.260 460 G HA3 -0.231 3.732 3.960 0.005 0.000 0.260 460 G C -0.587 174.151 174.900 -0.271 0.000 1.025 460 G CA 0.159 45.155 45.100 -0.174 0.000 0.769 460 G HN 0.272 nan 8.290 nan 0.000 0.507 461 D N -0.269 120.097 120.400 -0.057 0.000 2.268 461 D HA 0.690 5.332 4.640 0.005 0.000 0.249 461 D C 0.039 176.412 176.300 0.121 0.000 1.008 461 D CA -0.128 53.870 54.000 -0.005 0.000 0.939 461 D CB 1.636 42.464 40.800 0.047 0.000 1.170 461 D HN 0.042 nan 8.370 nan 0.000 0.468 462 S N 0.446 116.225 115.700 0.132 0.000 2.532 462 S HA 0.593 5.066 4.470 0.005 0.000 0.301 462 S C -2.462 172.197 174.600 0.098 0.000 1.083 462 S CA -1.179 57.130 58.200 0.180 0.000 1.025 462 S CB 1.916 65.253 63.200 0.227 0.000 1.056 462 S HN 0.297 nan 8.310 nan 0.000 0.494 463 P HA 0.542 nan 4.420 nan 0.000 0.274 463 P C -0.166 177.160 177.300 0.043 0.000 1.237 463 P CA -0.159 62.978 63.100 0.063 0.000 0.793 463 P CB 0.885 32.614 31.700 0.047 0.000 0.977 464 G N 0.280 109.094 108.800 0.024 0.000 2.554 464 G HA2 0.691 4.654 3.960 0.005 0.000 0.306 464 G HA3 0.691 4.654 3.960 0.005 0.000 0.306 464 G C -1.588 173.264 174.900 -0.080 0.000 1.320 464 G CA -0.952 44.129 45.100 -0.032 0.000 0.800 464 G HN 0.787 nan 8.290 nan 0.000 0.481 465 R N -1.716 118.652 120.500 -0.220 0.000 2.733 465 R HA 0.628 4.971 4.340 0.005 0.000 0.272 465 R C -1.972 174.116 176.300 -0.354 0.000 1.029 465 R CA -1.054 54.945 56.100 -0.168 0.000 0.888 465 R CB 1.122 31.451 30.300 0.048 0.000 1.251 465 R HN 0.524 nan 8.270 nan 0.000 0.464 466 Y N -0.059 120.383 120.300 0.237 0.000 2.485 466 Y HA 0.419 4.971 4.550 0.004 0.000 0.345 466 Y C -0.219 175.773 175.900 0.153 0.000 0.998 466 Y CA -1.000 57.202 58.100 0.171 0.000 1.059 466 Y CB 2.372 40.910 38.460 0.130 0.000 1.234 466 Y HN 0.441 nan 8.280 nan 0.000 0.461 467 E N 2.288 122.633 120.200 0.241 0.000 2.202 467 E HA 0.525 4.878 4.350 0.005 0.000 0.272 467 E C -1.343 175.343 176.600 0.144 0.000 0.951 467 E CA -0.876 55.622 56.400 0.164 0.000 0.813 467 E CB 2.116 31.875 29.700 0.099 0.000 1.151 467 E HN 0.402 nan 8.360 nan 0.000 0.398 468 I N 3.103 123.747 120.570 0.123 0.000 2.330 468 I HA 0.168 4.341 4.170 0.005 0.000 0.289 468 I C -0.210 175.949 176.117 0.069 0.000 1.001 468 I CA -0.196 61.158 61.300 0.090 0.000 1.193 468 I CB 0.680 38.748 38.000 0.115 0.000 1.345 468 I HN 0.307 nan 8.210 nan 0.000 0.461 469 M N 4.652 124.268 119.600 0.028 0.000 2.409 469 M HA 0.394 4.877 4.480 0.005 0.000 0.329 469 M C -0.384 175.949 176.300 0.055 0.000 1.180 469 M CA -0.567 54.761 55.300 0.048 0.000 1.053 469 M CB 1.321 33.933 32.600 0.021 0.000 1.586 469 M HN 0.410 nan 8.290 nan 0.000 0.461 470 N N 1.268 120.026 118.700 0.096 0.000 2.354 470 N HA 0.380 5.123 4.740 0.005 0.000 0.287 470 N C -2.038 173.529 175.510 0.094 0.000 1.016 470 N CA -0.410 52.689 53.050 0.082 0.000 0.871 470 N CB 1.182 39.712 38.487 0.072 0.000 1.299 470 N HN 0.477 nan 8.380 nan 0.000 0.482 471 F N 4.511 124.400 119.950 -0.100 0.000 2.390 471 F HA 0.414 4.945 4.527 0.006 0.000 0.361 471 F C 0.042 175.804 175.800 -0.063 0.000 1.124 471 F CA -0.356 57.510 58.000 -0.223 0.000 1.149 471 F CB 0.239 39.060 39.000 -0.298 0.000 1.160 471 F HN 0.453 nan 8.300 nan 0.000 0.501 472 K N 2.469 122.561 120.400 -0.515 0.000 2.536 472 K HA 0.730 5.053 4.320 0.005 0.000 0.269 472 K C -1.098 175.360 176.600 -0.236 0.000 0.965 472 K CA -0.899 55.240 56.287 -0.246 0.000 0.860 472 K CB 1.075 33.523 32.500 -0.086 0.000 1.423 472 K HN 0.414 nan 8.250 nan 0.000 0.438 473 E N 2.393 122.546 120.200 -0.078 0.000 2.324 473 E HA 0.166 4.519 4.350 0.005 0.000 0.271 473 E C 0.142 176.623 176.600 -0.197 0.000 1.028 473 E CA -0.293 55.921 56.400 -0.309 0.000 0.890 473 E CB 0.121 29.633 29.700 -0.315 0.000 1.004 473 E HN 0.504 nan 8.360 nan 0.000 0.431 474 M N 1.933 121.436 119.600 -0.161 0.000 2.756 474 M HA 0.402 4.884 4.480 0.005 0.000 0.320 474 M C 0.631 176.913 176.300 -0.030 0.000 1.245 474 M CA 0.143 55.436 55.300 -0.011 0.000 0.972 474 M CB -0.661 32.027 32.600 0.147 0.000 1.327 474 M HN 1.023 nan 8.290 nan 0.000 0.505 475 G N -0.312 108.421 108.800 -0.113 0.000 2.340 475 G HA2 0.202 4.165 3.960 0.005 0.000 0.527 475 G HA3 0.202 4.165 3.960 0.005 0.000 0.527 475 G C -0.527 174.275 174.900 -0.164 0.000 1.381 475 G CA -0.696 44.340 45.100 -0.107 0.000 1.001 475 G HN 0.393 nan 8.290 nan 0.000 0.626 476 K N 0.614 120.946 120.400 -0.114 0.000 2.404 476 K HA 0.357 4.680 4.320 0.005 0.000 0.271 476 K C 1.115 177.637 176.600 -0.130 0.000 1.130 476 K CA 1.533 57.757 56.287 -0.105 0.000 1.181 476 K CB -0.757 31.712 32.500 -0.053 0.000 0.840 476 K HN 1.581 nan 8.250 nan 0.000 0.483 477 D N -1.423 118.847 120.400 -0.215 0.000 3.077 477 D HA -0.186 4.456 4.640 0.005 0.000 0.217 477 D C -0.446 175.691 176.300 -0.271 0.000 1.162 477 D CA 1.700 55.599 54.000 -0.169 0.000 0.943 477 D CB -1.434 39.383 40.800 0.029 0.000 1.122 477 D HN 0.842 nan 8.370 nan 0.000 0.413 478 Y N 0.098 120.030 120.300 -0.614 0.000 2.335 478 Y HA 0.491 5.044 4.550 0.005 0.000 0.338 478 Y C -0.800 174.656 175.900 -0.739 0.000 0.977 478 Y CA -0.724 57.100 58.100 -0.461 0.000 1.114 478 Y CB 0.667 38.985 38.460 -0.236 0.000 1.182 478 Y HN -0.228 nan 8.280 nan 0.000 0.463 479 F N 4.077 123.588 119.950 -0.731 0.000 2.551 479 F HA 0.520 5.050 4.527 0.005 0.000 0.316 479 F C -0.468 174.876 175.800 -0.760 0.000 1.089 479 F CA -0.834 56.747 58.000 -0.698 0.000 0.915 479 F CB 1.966 40.583 39.000 -0.638 0.000 1.186 479 F HN 0.388 nan 8.300 nan 0.000 0.456 480 D N 0.046 120.154 120.400 -0.488 0.000 2.622 480 D HA 0.286 4.929 4.640 0.005 0.000 0.255 480 D C -1.688 174.472 176.300 -0.233 0.000 1.246 480 D CA -0.729 53.158 54.000 -0.188 0.000 0.795 480 D CB 1.449 42.282 40.800 0.056 0.000 1.369 480 D HN 0.303 nan 8.370 nan 0.000 0.425 481 Y N 0.872 121.259 120.300 0.144 0.000 2.393 481 Y HA 0.363 4.916 4.550 0.005 0.000 0.338 481 Y C 0.306 176.244 175.900 0.065 0.000 1.029 481 Y CA -0.358 57.803 58.100 0.100 0.000 1.239 481 Y CB 0.648 39.126 38.460 0.030 0.000 1.170 481 Y HN 0.112 nan 8.280 nan 0.000 0.515 482 I N 3.264 123.930 120.570 0.160 0.000 2.362 482 I HA 0.098 4.271 4.170 0.005 0.000 0.289 482 I C -0.080 176.102 176.117 0.108 0.000 0.994 482 I CA -1.119 60.248 61.300 0.112 0.000 1.158 482 I CB 1.187 39.227 38.000 0.067 0.000 1.315 482 I HN 0.618 nan 8.210 nan 0.000 0.451 483 N N 5.053 123.812 118.700 0.097 0.000 2.406 483 N HA 0.119 4.861 4.740 0.005 0.000 0.274 483 N C 0.622 176.179 175.510 0.078 0.000 1.249 483 N CA 0.057 53.157 53.050 0.083 0.000 0.951 483 N CB 0.759 39.290 38.487 0.073 0.000 1.241 483 N HN 0.411 nan 8.380 nan 0.000 0.485 484 V N 1.918 121.883 119.914 0.085 0.000 3.565 484 V HA 0.440 4.562 4.120 0.005 0.000 0.260 484 V C 1.151 177.298 176.094 0.088 0.000 1.231 484 V CA 0.766 63.119 62.300 0.089 0.000 1.100 484 V CB -0.212 31.674 31.823 0.105 0.000 0.807 484 V HN 0.807 nan 8.190 nan 0.000 0.454 485 G N -0.244 108.611 108.800 0.092 0.000 2.490 485 G HA2 0.580 4.543 3.960 0.005 0.000 0.308 485 G HA3 0.580 4.543 3.960 0.005 0.000 0.308 485 G C -1.213 173.756 174.900 0.114 0.000 1.286 485 G CA 0.317 45.473 45.100 0.093 0.000 0.825 485 G HN 0.421 nan 8.290 nan 0.000 0.479 486 S N -2.000 113.781 115.700 0.135 0.000 2.565 486 S HA 0.702 5.175 4.470 0.005 0.000 0.269 486 S C -2.079 172.679 174.600 0.263 0.000 1.153 486 S CA -0.696 57.614 58.200 0.183 0.000 0.835 486 S CB 2.188 65.460 63.200 0.120 0.000 1.122 486 S HN 1.328 nan 8.310 nan 0.000 0.462 487 W N 1.472 122.850 121.300 0.131 0.000 2.957 487 W HA 0.666 5.329 4.660 0.005 0.000 0.336 487 W C -1.926 174.698 176.519 0.175 0.000 1.087 487 W CA -0.030 57.404 57.345 0.147 0.000 1.235 487 W CB 1.763 31.326 29.460 0.171 0.000 1.399 487 W HN 0.859 nan 8.180 nan 0.000 0.480 488 D N 4.314 124.614 120.400 -0.167 0.000 2.970 488 D HA 0.120 4.763 4.640 0.005 0.000 0.230 488 D C -0.291 175.730 176.300 -0.465 0.000 1.276 488 D CA -0.249 53.678 54.000 -0.121 0.000 0.910 488 D CB 1.212 41.979 40.800 -0.054 0.000 1.590 488 D HN 0.598 nan 8.370 nan 0.000 0.551 489 N N 2.894 121.426 118.700 -0.280 0.000 2.722 489 N HA -0.305 4.437 4.740 0.005 0.000 0.274 489 N C 0.865 176.104 175.510 -0.452 0.000 0.987 489 N CA 1.477 54.387 53.050 -0.234 0.000 0.817 489 N CB -0.621 37.821 38.487 -0.076 0.000 0.921 489 N HN 0.869 nan 8.380 nan 0.000 0.565 490 G N -1.768 106.449 108.800 -0.972 0.000 2.279 490 G HA2 -0.284 3.679 3.960 0.005 0.000 0.223 490 G HA3 -0.284 3.679 3.960 0.005 0.000 0.223 490 G C -0.048 174.416 174.900 -0.727 0.000 1.015 490 G CA 0.679 45.431 45.100 -0.579 0.000 0.621 490 G HN 0.878 nan 8.290 nan 0.000 0.506 491 E N 0.442 120.140 120.200 -0.837 0.000 2.115 491 E HA 0.753 5.105 4.350 0.005 0.000 0.282 491 E C -0.262 175.965 176.600 -0.622 0.000 0.987 491 E CA -0.172 55.906 56.400 -0.537 0.000 0.797 491 E CB 1.529 31.042 29.700 -0.312 0.000 1.086 491 E HN 1.428 nan 8.360 nan 0.000 0.397 492 L N 1.824 122.854 121.223 -0.322 0.000 2.307 492 L HA 0.638 4.981 4.340 0.005 0.000 0.282 492 L C -0.399 176.456 176.870 -0.024 0.000 1.051 492 L CA -0.310 54.509 54.840 -0.036 0.000 0.804 492 L CB 1.330 43.512 42.059 0.206 0.000 1.197 492 L HN 0.503 nan 8.230 nan 0.000 0.431 493 K N 6.293 126.706 120.400 0.021 0.000 2.507 493 K HA 0.625 4.948 4.320 0.005 0.000 0.251 493 K C -1.175 175.441 176.600 0.027 0.000 0.943 493 K CA -0.640 55.650 56.287 0.004 0.000 0.794 493 K CB 1.876 34.373 32.500 -0.005 0.000 1.188 493 K HN 0.495 nan 8.250 nan 0.000 0.428 494 M N 0.945 120.546 119.600 0.001 0.000 2.796 494 M HA 0.575 5.058 4.480 0.005 0.000 0.303 494 M C -0.173 176.134 176.300 0.011 0.000 1.240 494 M CA -0.657 54.651 55.300 0.014 0.000 0.831 494 M CB 1.227 33.815 32.600 -0.019 0.000 1.750 494 M HN 0.787 nan 8.290 nan 0.000 0.484 495 D N 0.000 120.418 120.400 0.030 0.000 6.856 495 D HA 0.000 4.643 4.640 0.005 0.000 0.175 495 D CA 0.000 54.015 54.000 0.026 0.000 0.868 495 D CB 0.000 40.815 40.800 0.025 0.000 0.688 495 D HN 0.000 nan 8.370 nan 0.000 0.683