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 3fnt_1_A DATA FIRST_RESID 2 DATA SEQUENCE DNVELKDLAN VLSFGEAKLG DNGQKFNFLF HTASSNVWVP SIKcTSEScE DATA SEQUENCE SKNHYDSSKS KTYEKDDTPV KLTSKAGTIS GIFSKDLVTI GKLSVXPYKF DATA SEQUENCE IEMTEIVEPF YSESDVDGVF GLGWKDLSIG SIDPYIVELK TQNKIEQAVY DATA SEQUENCE SIYLPPENKN KGYLTIGGIE ERFFDGPLNY EKLNHDLMWQ VDLDXVHFXG DATA SEQUENCE XNXVSSKKAN VILDSATSVI TVPTEFFNQF VESASVFKVP FSLYVTTcGN DATA SEQUENCE XTKLPTLEYR SPNKVYTLEP KQYLEPESAL cMLNIVPIDL EXXXKNTFVL DATA SEQUENCE GDPFMRKYFT VYDYDNHTVG FALAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.321 176.300 0.035 0.000 2.045 2 D CA 0.000 54.015 54.000 0.024 0.000 0.868 2 D CB 0.000 40.806 40.800 0.011 0.000 0.688 3 N N -0.529 118.184 118.700 0.023 0.000 2.508 3 N HA 0.542 5.277 4.740 -0.007 0.000 0.285 3 N C -0.664 174.880 175.510 0.056 0.000 1.144 3 N CA -0.500 52.584 53.050 0.057 0.000 0.978 3 N CB 2.435 40.916 38.487 -0.009 0.000 1.180 3 N HN 0.313 nan 8.380 nan 0.000 0.484 4 V N -0.250 119.715 119.914 0.084 0.000 2.876 4 V HA 0.242 4.358 4.120 -0.007 0.000 0.312 4 V C -0.564 175.606 176.094 0.126 0.000 1.085 4 V CA -0.831 61.482 62.300 0.022 0.000 0.945 4 V CB 2.422 34.131 31.823 -0.190 0.000 1.017 4 V HN 0.651 nan 8.190 nan 0.000 0.428 5 E N 3.916 124.150 120.200 0.056 0.000 2.227 5 E HA 0.499 4.845 4.350 -0.007 0.000 0.282 5 E C -1.425 175.110 176.600 -0.108 0.000 1.015 5 E CA -0.426 55.957 56.400 -0.030 0.000 0.823 5 E CB 1.349 31.057 29.700 0.013 0.000 1.081 5 E HN 0.506 nan 8.360 nan 0.000 0.396 6 L N 3.922 125.057 121.223 -0.146 0.000 2.325 6 L HA 0.510 4.845 4.340 -0.007 0.000 0.278 6 L C 0.276 177.195 176.870 0.081 0.000 1.023 6 L CA -0.803 54.032 54.840 -0.008 0.000 0.811 6 L CB 1.330 43.381 42.059 -0.013 0.000 1.249 6 L HN 0.273 nan 8.230 nan 0.000 0.431 7 K N 0.585 121.215 120.400 0.383 0.000 2.352 7 K HA 0.372 4.688 4.320 -0.007 0.000 0.240 7 K C -1.343 175.322 176.600 0.107 0.000 1.017 7 K CA -0.997 55.480 56.287 0.317 0.000 0.851 7 K CB 2.131 34.989 32.500 0.598 0.000 1.261 7 K HN 0.497 nan 8.250 nan 0.000 0.451 8 D N 1.001 121.366 120.400 -0.058 0.000 2.304 8 D HA 0.091 4.727 4.640 -0.007 0.000 0.250 8 D C 0.401 176.514 176.300 -0.312 0.000 1.107 8 D CA -0.214 53.710 54.000 -0.127 0.000 0.885 8 D CB 0.741 41.493 40.800 -0.080 0.000 1.192 8 D HN 0.163 nan 8.370 nan 0.000 0.436 9 L N 2.759 123.813 121.223 -0.283 0.000 2.471 9 L HA 0.457 4.792 4.340 -0.007 0.000 0.186 9 L C 0.349 177.121 176.870 -0.162 0.000 1.191 9 L CA 0.638 55.290 54.840 -0.314 0.000 0.835 9 L CB -0.771 41.086 42.059 -0.336 0.000 1.092 9 L HN 0.619 nan 8.230 nan 0.000 0.495 10 A N 0.064 122.825 122.820 -0.098 0.000 3.156 10 A HA 0.303 4.618 4.320 -0.007 0.000 0.311 10 A C -0.062 177.507 177.584 -0.025 0.000 1.129 10 A CA -0.405 51.605 52.037 -0.045 0.000 0.809 10 A CB -0.475 18.518 19.000 -0.011 0.000 1.257 10 A HN 0.503 nan 8.150 nan 0.000 0.491 11 N N -0.108 118.574 118.700 -0.030 0.000 2.701 11 N HA -0.182 4.554 4.740 -0.007 0.000 0.252 11 N C -0.171 175.329 175.510 -0.016 0.000 1.002 11 N CA 1.350 54.390 53.050 -0.016 0.000 0.758 11 N CB -0.405 38.085 38.487 0.005 0.000 0.937 11 N HN 1.001 nan 8.380 nan 0.000 0.538 12 V N 0.722 120.616 119.914 -0.034 0.000 2.516 12 V HA 0.305 4.421 4.120 -0.007 0.000 0.271 12 V C -0.184 175.890 176.094 -0.034 0.000 0.992 12 V CA -0.608 61.674 62.300 -0.031 0.000 0.857 12 V CB 1.311 33.112 31.823 -0.037 0.000 1.047 12 V HN 0.214 nan 8.190 nan 0.000 0.455 13 L N 6.844 128.054 121.223 -0.021 0.000 2.395 13 L HA 0.534 4.870 4.340 -0.007 0.000 0.268 13 L C 0.282 177.173 176.870 0.034 0.000 1.223 13 L CA 0.571 55.408 54.840 -0.004 0.000 1.093 13 L CB 0.476 42.522 42.059 -0.022 0.000 1.349 13 L HN 0.923 nan 8.230 nan 0.000 0.427 14 S N 3.187 118.933 115.700 0.077 0.000 2.488 14 S HA 0.311 4.776 4.470 -0.007 0.000 0.151 14 S C -0.722 174.037 174.600 0.265 0.000 1.401 14 S CA -0.777 57.514 58.200 0.152 0.000 1.221 14 S CB -0.066 63.196 63.200 0.104 0.000 1.407 14 S HN 0.426 nan 8.310 nan 0.000 0.406 15 F N 0.442 120.417 119.950 0.042 0.000 2.577 15 F HA 0.995 5.517 4.527 -0.008 0.000 0.318 15 F C -0.108 175.782 175.800 0.150 0.000 1.065 15 F CA -0.814 57.221 58.000 0.058 0.000 0.929 15 F CB 1.425 40.407 39.000 -0.030 0.000 1.237 15 F HN 0.628 nan 8.300 nan 0.000 0.468 16 G N 1.839 110.588 108.800 -0.085 0.000 2.682 16 G HA2 0.401 4.357 3.960 -0.007 0.000 0.290 16 G HA3 0.401 4.357 3.960 -0.007 0.000 0.290 16 G C -2.391 172.435 174.900 -0.124 0.000 1.425 16 G CA -0.915 44.152 45.100 -0.056 0.000 0.807 16 G HN 0.852 nan 8.290 nan 0.000 0.482 17 E N -0.657 119.483 120.200 -0.100 0.000 2.216 17 E HA 0.635 4.981 4.350 -0.007 0.000 0.279 17 E C -0.232 176.422 176.600 0.091 0.000 0.997 17 E CA -0.539 55.844 56.400 -0.027 0.000 0.817 17 E CB 1.529 31.177 29.700 -0.087 0.000 1.096 17 E HN 0.748 nan 8.360 nan 0.000 0.393 18 A N 3.887 126.837 122.820 0.216 0.000 2.539 18 A HA 0.583 4.898 4.320 -0.007 0.000 0.296 18 A C -1.254 176.500 177.584 0.284 0.000 1.073 18 A CA -0.813 51.307 52.037 0.138 0.000 0.700 18 A CB 1.491 20.398 19.000 -0.155 0.000 1.296 18 A HN 0.570 nan 8.150 nan 0.000 0.405 19 K N 0.549 121.068 120.400 0.198 0.000 2.259 19 K HA 0.654 4.969 4.320 -0.007 0.000 0.252 19 K C -1.568 175.194 176.600 0.270 0.000 0.936 19 K CA -0.611 55.812 56.287 0.227 0.000 0.810 19 K CB 1.912 34.485 32.500 0.122 0.000 1.143 19 K HN 0.431 nan 8.250 nan 0.000 0.427 20 L N 1.707 123.171 121.223 0.401 0.000 2.317 20 L HA 0.564 4.900 4.340 -0.007 0.000 0.281 20 L C 0.520 177.609 176.870 0.365 0.000 1.024 20 L CA 0.641 55.674 54.840 0.322 0.000 0.810 20 L CB 1.496 43.716 42.059 0.268 0.000 1.240 20 L HN 0.889 nan 8.230 nan 0.000 0.427 21 G N 2.306 111.305 108.800 0.332 0.000 2.796 21 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.571 21 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.571 21 G C 0.056 175.085 174.900 0.216 0.000 1.370 21 G CA -0.013 45.282 45.100 0.326 0.000 0.856 21 G HN 0.858 nan 8.290 nan 0.000 0.538 22 D N 0.028 120.535 120.400 0.179 0.000 2.328 22 D HA 0.096 4.732 4.640 -0.007 0.000 0.221 22 D C 0.711 177.070 176.300 0.099 0.000 1.072 22 D CA 0.751 54.827 54.000 0.127 0.000 0.850 22 D CB -0.361 40.507 40.800 0.113 0.000 0.922 22 D HN 0.648 nan 8.370 nan 0.000 0.516 23 N N -0.803 117.959 118.700 0.103 0.000 2.890 23 N HA 0.455 5.191 4.740 -0.007 0.000 0.317 23 N C 0.255 175.811 175.510 0.076 0.000 1.355 23 N CA -0.963 52.132 53.050 0.074 0.000 0.803 23 N CB 0.216 38.739 38.487 0.059 0.000 1.465 23 N HN -0.096 nan 8.380 nan 0.000 0.591 24 G N -0.560 108.266 108.800 0.044 0.000 2.741 24 G HA2 0.194 4.150 3.960 -0.007 0.000 0.301 24 G HA3 0.194 4.150 3.960 -0.007 0.000 0.301 24 G C -0.806 174.084 174.900 -0.018 0.000 0.834 24 G CA -0.384 44.728 45.100 0.021 0.000 1.683 24 G HN 0.412 nan 8.290 nan 0.000 0.506 25 Q N 1.888 121.688 119.800 0.000 0.000 2.466 25 Q HA 0.201 4.537 4.340 -0.007 0.000 0.242 25 Q C -0.186 175.553 176.000 -0.435 0.000 1.046 25 Q CA -0.255 55.475 55.803 -0.122 0.000 0.841 25 Q CB 1.681 30.532 28.738 0.189 0.000 1.193 25 Q HN 0.430 nan 8.270 nan 0.000 0.508 26 K N 2.271 122.308 120.400 -0.606 0.000 2.156 26 K HA 0.529 4.844 4.320 -0.007 0.000 0.271 26 K C -0.964 175.070 176.600 -0.944 0.000 0.995 26 K CA -0.141 55.829 56.287 -0.529 0.000 0.890 26 K CB 0.977 33.329 32.500 -0.246 0.000 1.073 26 K HN 0.306 nan 8.250 nan 0.000 0.454 27 F N 1.117 121.071 119.950 0.007 0.000 2.573 27 F HA 0.246 4.769 4.527 -0.008 0.000 0.316 27 F C -0.041 175.592 175.800 -0.278 0.000 1.148 27 F CA -1.294 56.597 58.000 -0.181 0.000 0.940 27 F CB 1.348 40.177 39.000 -0.284 0.000 1.214 27 F HN 0.326 nan 8.300 nan 0.000 0.448 28 N N 3.154 121.744 118.700 -0.183 0.000 2.431 28 N HA 0.188 4.924 4.740 -0.007 0.000 0.265 28 N C -1.142 174.084 175.510 -0.473 0.000 1.184 28 N CA 0.359 53.273 53.050 -0.227 0.000 0.943 28 N CB 0.287 38.773 38.487 -0.002 0.000 1.080 28 N HN 0.407 nan 8.380 nan 0.000 0.477 29 F N 1.298 121.083 119.950 -0.273 0.000 2.469 29 F HA 0.361 4.883 4.527 -0.008 0.000 0.332 29 F C 0.254 175.720 175.800 -0.556 0.000 1.103 29 F CA -1.082 56.599 58.000 -0.532 0.000 0.979 29 F CB 1.428 39.869 39.000 -0.932 0.000 1.137 29 F HN 0.195 nan 8.300 nan 0.000 0.463 30 L N 4.600 125.660 121.223 -0.272 0.000 2.257 30 L HA 0.436 4.771 4.340 -0.007 0.000 0.290 30 L C -1.198 175.537 176.870 -0.224 0.000 1.044 30 L CA -0.106 54.627 54.840 -0.178 0.000 0.810 30 L CB -0.042 41.929 42.059 -0.147 0.000 1.193 30 L HN 0.358 nan 8.230 nan 0.000 0.425 31 F N 4.497 124.464 119.950 0.029 0.000 2.423 31 F HA 0.261 4.783 4.527 -0.007 0.000 0.356 31 F C 0.536 176.362 175.800 0.044 0.000 1.170 31 F CA -0.221 57.785 58.000 0.010 0.000 1.163 31 F CB -0.092 38.833 39.000 -0.126 0.000 1.318 31 F HN 0.514 nan 8.300 nan 0.000 0.569 32 H N 1.073 120.203 119.070 0.100 0.000 2.548 32 H HA 0.178 4.730 4.556 -0.007 0.000 0.331 32 H C 1.201 176.593 175.328 0.107 0.000 1.093 32 H CA -0.170 55.929 56.048 0.086 0.000 1.367 32 H CB 1.291 31.096 29.762 0.071 0.000 1.455 32 H HN 0.684 nan 8.280 nan 0.000 0.519 33 T N 0.509 115.322 114.554 0.432 0.000 3.051 33 T HA 0.142 4.488 4.350 -0.007 0.000 0.255 33 T C 1.412 176.418 174.700 0.510 0.000 1.085 33 T CA 0.370 62.682 62.100 0.354 0.000 1.109 33 T CB 0.331 69.260 68.868 0.100 0.000 0.921 33 T HN 0.488 nan 8.240 nan 0.000 0.488 34 A N 1.434 124.566 122.820 0.519 0.000 2.470 34 A HA 0.602 4.917 4.320 -0.007 0.000 0.251 34 A C 1.092 178.559 177.584 -0.195 0.000 1.245 34 A CA -0.154 52.016 52.037 0.223 0.000 0.932 34 A CB 0.021 19.203 19.000 0.303 0.000 1.037 34 A HN 0.569 nan 8.150 nan 0.000 0.522 35 S N -1.840 113.543 115.700 -0.529 0.000 2.578 35 S HA 0.605 5.071 4.470 -0.007 0.000 0.301 35 S C 0.611 175.168 174.600 -0.071 0.000 1.091 35 S CA 0.260 58.216 58.200 -0.406 0.000 1.032 35 S CB 1.857 64.692 63.200 -0.609 0.000 1.064 35 S HN 0.114 nan 8.310 nan 0.000 0.508 36 S N 1.562 117.271 115.700 0.015 0.000 2.370 36 S HA 0.202 4.668 4.470 -0.007 0.000 0.214 36 S C 0.657 175.306 174.600 0.082 0.000 1.033 36 S CA 0.098 58.347 58.200 0.081 0.000 0.941 36 S CB -0.750 62.519 63.200 0.115 0.000 0.886 36 S HN 0.848 nan 8.310 nan 0.000 0.521 37 N N 0.517 119.282 118.700 0.109 0.000 2.499 37 N HA 0.314 5.050 4.740 -0.007 0.000 0.281 37 N C -0.843 174.714 175.510 0.078 0.000 1.098 37 N CA -0.262 52.871 53.050 0.138 0.000 0.979 37 N CB 1.456 40.051 38.487 0.180 0.000 1.121 37 N HN 0.157 nan 8.380 nan 0.000 0.466 38 V N 5.641 125.533 119.914 -0.037 0.000 2.649 38 V HA 0.472 4.587 4.120 -0.007 0.000 0.292 38 V C -0.813 175.287 176.094 0.010 0.000 1.055 38 V CA -0.180 61.957 62.300 -0.272 0.000 1.023 38 V CB 0.180 31.478 31.823 -0.874 0.000 0.992 38 V HN 0.721 nan 8.190 nan 0.000 0.480 39 W N 4.750 126.025 121.300 -0.040 0.000 3.033 39 W HA 0.792 5.448 4.660 -0.006 0.000 0.336 39 W C -2.349 174.149 176.519 -0.035 0.000 1.173 39 W CA -1.050 56.288 57.345 -0.011 0.000 1.185 39 W CB 1.365 30.812 29.460 -0.021 0.000 1.425 39 W HN 0.474 nan 8.180 nan 0.000 0.536 40 V N 2.357 122.481 119.914 0.350 0.000 2.789 40 V HA 0.339 4.455 4.120 -0.007 0.000 0.311 40 V C -2.164 174.079 176.094 0.249 0.000 1.073 40 V CA -2.308 60.022 62.300 0.050 0.000 0.921 40 V CB 2.622 34.068 31.823 -0.629 0.000 1.009 40 V HN 0.270 nan 8.190 nan 0.000 0.426 41 P HA 0.116 nan 4.420 nan 0.000 0.261 41 P C -0.446 177.027 177.300 0.288 0.000 1.203 41 P CA 0.481 63.717 63.100 0.226 0.000 0.767 41 P CB 0.265 32.039 31.700 0.123 0.000 0.785 42 S N 3.050 118.941 115.700 0.318 0.000 2.601 42 S HA 0.115 4.581 4.470 -0.007 0.000 0.271 42 S C 1.496 176.383 174.600 0.479 0.000 1.305 42 S CA -0.475 57.953 58.200 0.380 0.000 1.022 42 S CB 0.504 63.860 63.200 0.259 0.000 0.940 42 S HN 0.403 nan 8.310 nan 0.000 0.525 43 I N 1.953 122.715 120.570 0.320 0.000 2.208 43 I HA -0.177 3.989 4.170 -0.007 0.000 0.245 43 I C 1.321 177.411 176.117 -0.045 0.000 1.097 43 I CA 1.820 63.135 61.300 0.024 0.000 1.363 43 I CB -0.207 37.778 38.000 -0.025 0.000 1.051 43 I HN 0.525 nan 8.210 nan 0.000 0.413 44 K N 0.126 120.548 120.400 0.037 0.000 2.546 44 K HA 0.099 4.414 4.320 -0.007 0.000 0.198 44 K C 0.390 177.021 176.600 0.052 0.000 1.028 44 K CA 0.014 56.313 56.287 0.021 0.000 1.150 44 K CB -0.927 31.585 32.500 0.020 0.000 0.876 44 K HN 0.359 nan 8.250 nan 0.000 0.508 45 c N 1.900 120.564 118.600 0.106 0.000 2.585 45 c HA 0.184 4.749 4.570 -0.007 0.000 0.406 45 c C 1.462 175.590 174.090 0.064 0.000 1.312 45 c CA -0.226 56.165 56.329 0.103 0.000 1.924 45 c CB -0.465 42.147 42.510 0.170 0.000 2.578 45 c HN 0.704 nan 8.230 nan 0.000 0.580 46 T N 2.008 116.577 114.554 0.025 0.000 3.174 46 T HA 0.218 4.563 4.350 -0.007 0.000 0.269 46 T C 0.406 175.104 174.700 -0.004 0.000 1.017 46 T CA -0.153 61.951 62.100 0.006 0.000 0.899 46 T CB -0.082 68.783 68.868 -0.004 0.000 1.077 46 T HN 0.606 nan 8.240 nan 0.000 0.552 47 S N 0.778 116.474 115.700 -0.007 0.000 2.654 47 S HA 0.348 4.814 4.470 -0.007 0.000 0.283 47 S C 1.308 175.890 174.600 -0.029 0.000 1.180 47 S CA -0.484 57.696 58.200 -0.033 0.000 1.021 47 S CB 1.699 64.857 63.200 -0.069 0.000 1.018 47 S HN 0.480 nan 8.310 nan 0.000 0.532 48 E N 2.106 122.282 120.200 -0.040 0.000 2.048 48 E HA -0.174 4.172 4.350 -0.007 0.000 0.202 48 E C 1.833 178.413 176.600 -0.032 0.000 1.021 48 E CA 2.637 59.018 56.400 -0.032 0.000 0.825 48 E CB -0.454 29.225 29.700 -0.035 0.000 0.756 48 E HN 0.644 nan 8.360 nan 0.000 0.454 49 S N -0.899 114.757 115.700 -0.074 0.000 2.481 49 S HA -0.111 4.355 4.470 -0.007 0.000 0.231 49 S C 2.275 176.841 174.600 -0.057 0.000 0.996 49 S CA 0.719 58.867 58.200 -0.087 0.000 0.942 49 S CB -0.783 62.305 63.200 -0.186 0.000 0.768 49 S HN 0.435 nan 8.310 nan 0.000 0.520 50 c N 2.236 120.815 118.600 -0.035 0.000 2.410 50 c HA -0.082 4.483 4.570 -0.007 0.000 0.281 50 c C 2.795 176.998 174.090 0.188 0.000 1.318 50 c CA 1.048 57.419 56.329 0.070 0.000 1.776 50 c CB -1.370 41.223 42.510 0.138 0.000 1.942 50 c HN 0.711 nan 8.230 nan 0.000 0.508 51 E N 1.407 121.684 120.200 0.128 0.000 2.181 51 E HA -0.310 4.035 4.350 -0.007 0.000 0.225 51 E C 1.983 178.684 176.600 0.169 0.000 1.073 51 E CA 2.886 59.364 56.400 0.129 0.000 0.916 51 E CB -0.349 29.388 29.700 0.062 0.000 0.793 51 E HN 0.738 nan 8.360 nan 0.000 0.472 52 S N -0.884 114.888 115.700 0.120 0.000 2.523 52 S HA 0.169 4.635 4.470 -0.007 0.000 0.217 52 S C 0.604 175.255 174.600 0.084 0.000 0.996 52 S CA -0.546 57.714 58.200 0.100 0.000 0.921 52 S CB 0.499 63.745 63.200 0.076 0.000 0.829 52 S HN -0.033 nan 8.310 nan 0.000 0.495 53 K N 2.437 122.869 120.400 0.053 0.000 2.126 53 K HA 0.348 4.664 4.320 -0.007 0.000 0.257 53 K C -0.731 175.769 176.600 -0.167 0.000 1.007 53 K CA -0.383 55.904 56.287 0.000 0.000 0.928 53 K CB 0.183 32.731 32.500 0.079 0.000 1.013 53 K HN 0.151 nan 8.250 nan 0.000 0.473 54 N N 1.603 120.260 118.700 -0.072 0.000 2.497 54 N HA 0.033 4.768 4.740 -0.007 0.000 0.268 54 N C -0.587 174.949 175.510 0.043 0.000 1.171 54 N CA 0.228 53.254 53.050 -0.040 0.000 0.948 54 N CB 0.371 38.807 38.487 -0.084 0.000 1.069 54 N HN 0.269 nan 8.380 nan 0.000 0.460 55 H N 1.337 120.561 119.070 0.257 0.000 2.472 55 H HA 0.140 4.692 4.556 -0.007 0.000 0.338 55 H C -0.919 174.720 175.328 0.518 0.000 1.133 55 H CA -0.345 55.912 56.048 0.347 0.000 1.216 55 H CB 1.104 30.974 29.762 0.180 0.000 1.497 55 H HN 0.526 nan 8.280 nan 0.000 0.500 56 Y N 2.234 122.849 120.300 0.525 0.000 2.341 56 Y HA 0.114 4.660 4.550 -0.007 0.000 0.340 56 Y C -0.213 175.852 175.900 0.274 0.000 0.997 56 Y CA -0.553 57.815 58.100 0.447 0.000 1.149 56 Y CB 0.797 39.457 38.460 0.333 0.000 1.171 56 Y HN 0.509 nan 8.280 nan 0.000 0.494 57 D N 4.426 124.634 120.400 -0.321 0.000 2.477 57 D HA 0.076 4.712 4.640 -0.007 0.000 0.239 57 D C 0.757 176.631 176.300 -0.710 0.000 1.102 57 D CA 0.193 53.976 54.000 -0.361 0.000 0.901 57 D CB 1.135 41.846 40.800 -0.147 0.000 1.026 57 D HN 0.827 nan 8.370 nan 0.000 0.515 58 S N 1.641 116.822 115.700 -0.864 0.000 2.402 58 S HA -0.254 4.212 4.470 -0.007 0.000 0.233 58 S C 1.865 176.228 174.600 -0.396 0.000 1.030 58 S CA 1.654 59.408 58.200 -0.743 0.000 1.003 58 S CB -0.211 62.511 63.200 -0.797 0.000 0.813 58 S HN 0.430 nan 8.310 nan 0.000 0.477 59 S N 1.739 117.255 115.700 -0.306 0.000 2.425 59 S HA 0.151 4.617 4.470 -0.007 0.000 0.225 59 S C 1.698 176.255 174.600 -0.072 0.000 1.024 59 S CA 0.233 58.342 58.200 -0.153 0.000 0.951 59 S CB -0.363 62.760 63.200 -0.130 0.000 0.796 59 S HN 0.563 nan 8.310 nan 0.000 0.498 60 K N 1.223 121.571 120.400 -0.088 0.000 2.365 60 K HA 0.199 4.515 4.320 -0.007 0.000 0.197 60 K C 0.564 177.170 176.600 0.010 0.000 1.042 60 K CA 0.345 56.613 56.287 -0.032 0.000 0.987 60 K CB 0.071 32.550 32.500 -0.035 0.000 0.779 60 K HN 0.307 nan 8.250 nan 0.000 0.484 61 S N 1.084 116.794 115.700 0.017 0.000 2.420 61 S HA 0.190 4.655 4.470 -0.007 0.000 0.313 61 S C 0.355 175.047 174.600 0.153 0.000 1.079 61 S CA -0.557 57.708 58.200 0.108 0.000 1.104 61 S CB 0.821 64.132 63.200 0.185 0.000 0.969 61 S HN 0.047 nan 8.310 nan 0.000 0.471 62 K N 2.496 122.977 120.400 0.134 0.000 2.525 62 K HA 0.033 4.348 4.320 -0.007 0.000 0.192 62 K C 1.236 177.935 176.600 0.165 0.000 1.029 62 K CA 0.724 57.094 56.287 0.138 0.000 1.029 62 K CB 0.090 32.647 32.500 0.095 0.000 0.814 62 K HN 0.606 nan 8.250 nan 0.000 0.503 63 T N -0.278 114.394 114.554 0.197 0.000 3.113 63 T HA -0.101 4.245 4.350 -0.007 0.000 0.256 63 T C 0.233 175.072 174.700 0.231 0.000 1.131 63 T CA -0.103 62.111 62.100 0.190 0.000 1.074 63 T CB -0.321 68.662 68.868 0.192 0.000 0.944 63 T HN 0.198 nan 8.240 nan 0.000 0.516 64 Y N 3.742 124.147 120.300 0.175 0.000 2.857 64 Y HA 0.098 4.643 4.550 -0.007 0.000 0.373 64 Y C 0.018 175.989 175.900 0.119 0.000 1.346 64 Y CA -0.972 57.246 58.100 0.197 0.000 1.736 64 Y CB -0.580 37.992 38.460 0.187 0.000 1.236 64 Y HN 0.030 nan 8.280 nan 0.000 0.507 65 E N 6.482 126.535 120.200 -0.246 0.000 2.003 65 E HA 0.069 4.415 4.350 -0.007 0.000 0.279 65 E C -0.275 175.904 176.600 -0.701 0.000 1.132 65 E CA -0.351 55.830 56.400 -0.366 0.000 0.888 65 E CB 0.143 29.740 29.700 -0.171 0.000 1.056 65 E HN 0.594 nan 8.360 nan 0.000 0.399 66 K N 2.513 122.365 120.400 -0.913 0.000 2.485 66 K HA -0.052 4.264 4.320 -0.007 0.000 0.277 66 K C -0.187 176.243 176.600 -0.283 0.000 0.990 66 K CA 0.194 56.060 56.287 -0.701 0.000 0.994 66 K CB 0.898 33.228 32.500 -0.283 0.000 0.906 66 K HN 0.334 nan 8.250 nan 0.000 0.488 67 D N 0.903 121.219 120.400 -0.140 0.000 2.559 67 D HA -0.063 4.573 4.640 -0.007 0.000 0.296 67 D C -0.209 176.099 176.300 0.013 0.000 1.118 67 D CA 0.148 54.101 54.000 -0.079 0.000 0.967 67 D CB 0.190 40.940 40.800 -0.083 0.000 1.607 67 D HN 0.826 nan 8.370 nan 0.000 0.493 68 D N 1.402 121.856 120.400 0.089 0.000 2.860 68 D HA -0.152 4.484 4.640 -0.007 0.000 0.229 68 D C -0.459 175.895 176.300 0.090 0.000 1.169 68 D CA 1.179 55.252 54.000 0.121 0.000 0.737 68 D CB -1.140 39.742 40.800 0.137 0.000 1.080 68 D HN 0.387 nan 8.370 nan 0.000 0.424 69 T N -1.140 113.476 114.554 0.105 0.000 2.845 69 T HA 0.568 4.914 4.350 -0.007 0.000 0.288 69 T C -2.406 172.377 174.700 0.138 0.000 0.980 69 T CA -1.585 60.574 62.100 0.099 0.000 1.071 69 T CB 2.241 71.152 68.868 0.072 0.000 0.941 69 T HN -0.103 nan 8.240 nan 0.000 0.487 70 P HA 0.257 nan 4.420 nan 0.000 0.268 70 P C -0.651 176.688 177.300 0.065 0.000 1.204 70 P CA -0.355 62.778 63.100 0.054 0.000 0.768 70 P CB 0.637 32.355 31.700 0.030 0.000 0.842 71 V N 2.136 122.047 119.914 -0.005 0.000 2.604 71 V HA 0.427 4.542 4.120 -0.007 0.000 0.305 71 V C 0.381 176.434 176.094 -0.068 0.000 1.043 71 V CA -0.757 61.521 62.300 -0.038 0.000 0.888 71 V CB 2.158 33.859 31.823 -0.204 0.000 0.995 71 V HN 0.432 nan 8.190 nan 0.000 0.429 72 K N 3.803 124.180 120.400 -0.039 0.000 2.526 72 K HA 0.467 4.782 4.320 -0.007 0.000 0.214 72 K C -0.838 175.730 176.600 -0.054 0.000 1.088 72 K CA -0.492 55.768 56.287 -0.045 0.000 1.058 72 K CB 0.513 33.002 32.500 -0.019 0.000 1.653 72 K HN 0.777 nan 8.250 nan 0.000 0.521 73 L N 4.003 125.168 121.223 -0.097 0.000 2.375 73 L HA 0.123 4.458 4.340 -0.007 0.000 0.276 73 L C 0.067 176.893 176.870 -0.073 0.000 1.162 73 L CA -0.127 54.660 54.840 -0.088 0.000 0.991 73 L CB 0.449 42.420 42.059 -0.147 0.000 1.315 73 L HN 0.438 nan 8.230 nan 0.000 0.431 74 T N -0.469 114.064 114.554 -0.035 0.000 2.875 74 T HA 0.348 4.694 4.350 -0.007 0.000 0.307 74 T C 0.519 175.219 174.700 -0.000 0.000 1.013 74 T CA -0.704 61.384 62.100 -0.021 0.000 0.970 74 T CB 0.602 69.463 68.868 -0.010 0.000 0.986 74 T HN 0.410 nan 8.240 nan 0.000 0.536 75 S N 2.646 118.350 115.700 0.006 0.000 2.652 75 S HA 0.272 4.738 4.470 -0.007 0.000 0.267 75 S C 1.533 176.155 174.600 0.037 0.000 1.201 75 S CA -1.109 57.112 58.200 0.035 0.000 0.996 75 S CB 0.733 63.971 63.200 0.064 0.000 1.054 75 S HN 0.745 nan 8.310 nan 0.000 0.561 76 K N 0.723 121.153 120.400 0.049 0.000 2.057 76 K HA -0.075 4.241 4.320 -0.007 0.000 0.207 76 K C 2.119 178.745 176.600 0.042 0.000 1.049 76 K CA 1.320 57.632 56.287 0.042 0.000 0.931 76 K CB -0.348 32.180 32.500 0.047 0.000 0.714 76 K HN 0.549 nan 8.250 nan 0.000 0.440 77 A N 1.094 123.947 122.820 0.055 0.000 1.878 77 A HA 0.213 4.529 4.320 -0.007 0.000 0.213 77 A C 1.131 178.752 177.584 0.062 0.000 1.192 77 A CA 1.358 53.434 52.037 0.065 0.000 0.619 77 A CB -0.078 18.975 19.000 0.089 0.000 0.837 77 A HN 0.404 nan 8.150 nan 0.000 0.446 78 G N -2.960 105.872 108.800 0.052 0.000 2.428 78 G HA2 0.466 4.422 3.960 -0.007 0.000 0.304 78 G HA3 0.466 4.422 3.960 -0.007 0.000 0.304 78 G C -1.332 173.572 174.900 0.008 0.000 1.303 78 G CA 0.108 45.228 45.100 0.034 0.000 0.825 78 G HN 0.153 nan 8.290 nan 0.000 0.484 79 T N 0.776 115.316 114.554 -0.022 0.000 2.792 79 T HA 0.575 4.921 4.350 -0.007 0.000 0.280 79 T C -0.371 174.260 174.700 -0.114 0.000 0.990 79 T CA -0.170 61.896 62.100 -0.057 0.000 0.960 79 T CB 1.252 70.091 68.868 -0.048 0.000 0.939 79 T HN 0.740 nan 8.240 nan 0.000 0.439 80 I N 1.968 122.435 120.570 -0.172 0.000 2.362 80 I HA 0.714 4.879 4.170 -0.007 0.000 0.289 80 I C -0.773 175.193 176.117 -0.251 0.000 0.994 80 I CA -0.074 61.048 61.300 -0.296 0.000 1.158 80 I CB 0.956 38.614 38.000 -0.571 0.000 1.315 80 I HN 0.461 nan 8.210 nan 0.000 0.451 81 S N 4.543 120.113 115.700 -0.216 0.000 2.538 81 S HA 0.938 5.404 4.470 -0.007 0.000 0.288 81 S C -0.169 174.343 174.600 -0.148 0.000 1.108 81 S CA -0.377 57.727 58.200 -0.162 0.000 0.971 81 S CB 1.853 64.993 63.200 -0.101 0.000 1.041 81 S HN 1.030 nan 8.310 nan 0.000 0.483 82 G N 1.135 109.855 108.800 -0.135 0.000 2.694 82 G HA2 0.681 4.637 3.960 -0.007 0.000 0.246 82 G HA3 0.681 4.637 3.960 -0.007 0.000 0.246 82 G C -1.818 173.036 174.900 -0.077 0.000 1.205 82 G CA -0.597 44.448 45.100 -0.092 0.000 0.891 82 G HN 0.892 nan 8.290 nan 0.000 0.515 83 I N -2.723 117.813 120.570 -0.056 0.000 2.534 83 I HA 0.680 4.845 4.170 -0.007 0.000 0.288 83 I C -1.022 175.077 176.117 -0.031 0.000 1.077 83 I CA -0.944 60.351 61.300 -0.008 0.000 1.051 83 I CB 1.990 40.022 38.000 0.054 0.000 1.234 83 I HN 0.258 nan 8.210 nan 0.000 0.425 84 F N 3.481 123.398 119.950 -0.056 0.000 2.602 84 F HA 0.346 4.868 4.527 -0.007 0.000 0.367 84 F C 0.868 176.547 175.800 -0.202 0.000 1.126 84 F CA 1.285 59.200 58.000 -0.141 0.000 1.321 84 F CB 0.800 39.718 39.000 -0.137 0.000 1.094 84 F HN 0.609 nan 8.300 nan 0.000 0.594 85 S N 2.493 118.036 115.700 -0.263 0.000 2.564 85 S HA 0.471 4.937 4.470 -0.007 0.000 0.274 85 S C -1.105 173.044 174.600 -0.752 0.000 1.124 85 S CA -1.092 56.870 58.200 -0.398 0.000 0.869 85 S CB 2.179 65.204 63.200 -0.290 0.000 1.105 85 S HN 0.484 nan 8.310 nan 0.000 0.472 86 K N 1.402 121.598 120.400 -0.340 0.000 2.221 86 K HA 0.644 4.960 4.320 -0.007 0.000 0.258 86 K C -1.590 175.112 176.600 0.170 0.000 0.944 86 K CA -0.368 55.834 56.287 -0.143 0.000 0.823 86 K CB 0.942 33.356 32.500 -0.144 0.000 1.113 86 K HN 0.612 nan 8.250 nan 0.000 0.431 87 D N 2.618 123.256 120.400 0.396 0.000 2.742 87 D HA 0.061 4.697 4.640 -0.007 0.000 0.262 87 D C -1.462 175.067 176.300 0.382 0.000 1.240 87 D CA -0.665 53.601 54.000 0.443 0.000 0.752 87 D CB 0.993 42.189 40.800 0.660 0.000 1.290 87 D HN 0.505 nan 8.370 nan 0.000 0.420 88 L N 1.386 122.783 121.223 0.290 0.000 2.678 88 L HA 0.117 4.453 4.340 -0.007 0.000 0.285 88 L C -0.981 176.035 176.870 0.244 0.000 1.233 88 L CA 0.610 55.598 54.840 0.246 0.000 0.920 88 L CB 0.134 42.313 42.059 0.201 0.000 1.176 88 L HN 0.134 nan 8.230 nan 0.000 0.495 89 V N 4.207 124.276 119.914 0.259 0.000 2.444 89 V HA 0.450 4.566 4.120 -0.007 0.000 0.294 89 V C 0.073 176.339 176.094 0.286 0.000 1.022 89 V CA -0.524 61.918 62.300 0.237 0.000 0.850 89 V CB 1.512 33.495 31.823 0.265 0.000 0.992 89 V HN 0.823 nan 8.190 nan 0.000 0.426 90 T N 6.344 121.012 114.554 0.189 0.000 2.786 90 T HA 0.663 5.009 4.350 -0.007 0.000 0.283 90 T C -0.309 174.449 174.700 0.098 0.000 0.992 90 T CA -0.112 62.085 62.100 0.162 0.000 0.954 90 T CB 0.833 69.775 68.868 0.124 0.000 0.934 90 T HN 0.466 nan 8.240 nan 0.000 0.440 91 I N 3.081 123.709 120.570 0.096 0.000 2.382 91 I HA 0.529 4.694 4.170 -0.007 0.000 0.285 91 I C 1.240 177.370 176.117 0.021 0.000 1.007 91 I CA -0.520 60.776 61.300 -0.005 0.000 1.142 91 I CB 0.917 38.843 38.000 -0.123 0.000 1.289 91 I HN 0.873 nan 8.210 nan 0.000 0.453 92 G N 6.214 115.020 108.800 0.009 0.000 2.602 92 G HA2 -0.375 3.580 3.960 -0.007 0.000 0.310 92 G HA3 -0.375 3.580 3.960 -0.007 0.000 0.310 92 G C 0.729 175.647 174.900 0.030 0.000 1.183 92 G CA 0.497 45.605 45.100 0.013 0.000 0.979 92 G HN 0.632 nan 8.290 nan 0.000 0.545 93 K N 0.195 120.612 120.400 0.029 0.000 2.444 93 K HA 0.396 4.712 4.320 -0.007 0.000 0.193 93 K C 0.255 176.881 176.600 0.043 0.000 1.024 93 K CA 0.039 56.345 56.287 0.032 0.000 1.077 93 K CB 0.031 32.544 32.500 0.021 0.000 0.833 93 K HN 0.276 nan 8.250 nan 0.000 0.517 94 L N 0.234 121.495 121.223 0.064 0.000 2.307 94 L HA 0.354 4.689 4.340 -0.007 0.000 0.284 94 L C -0.443 176.502 176.870 0.125 0.000 1.023 94 L CA -0.279 54.611 54.840 0.084 0.000 0.810 94 L CB 2.110 44.237 42.059 0.113 0.000 1.231 94 L HN -0.187 nan 8.230 nan 0.000 0.423 95 S N 1.369 117.124 115.700 0.093 0.000 2.537 95 S HA 0.866 5.332 4.470 -0.007 0.000 0.270 95 S C -1.205 173.432 174.600 0.061 0.000 1.142 95 S CA -0.593 57.676 58.200 0.115 0.000 0.870 95 S CB 2.412 65.671 63.200 0.099 0.000 1.112 95 S HN 0.408 nan 8.310 nan 0.000 0.466 99 Y N 1.416 121.786 120.300 0.117 0.000 2.361 99 Y HA 0.442 4.988 4.550 -0.007 0.000 0.337 99 Y C 0.268 176.294 175.900 0.211 0.000 0.965 99 Y CA -0.941 57.253 58.100 0.156 0.000 1.091 99 Y CB 2.205 40.793 38.460 0.213 0.000 1.182 99 Y HN 0.108 nan 8.280 nan 0.000 0.450 100 K N 7.354 127.384 120.400 -0.616 0.000 2.262 100 K HA 0.256 4.571 4.320 -0.007 0.000 0.288 100 K C -1.108 175.405 176.600 -0.144 0.000 1.090 100 K CA -0.069 55.989 56.287 -0.382 0.000 0.918 100 K CB -0.099 32.154 32.500 -0.413 0.000 1.139 100 K HN 0.546 nan 8.250 nan 0.000 0.462 101 F N 2.382 122.392 119.950 0.100 0.000 2.697 101 F HA 0.636 5.159 4.527 -0.007 0.000 0.386 101 F C -0.675 175.121 175.800 -0.006 0.000 1.154 101 F CA -1.526 56.547 58.000 0.122 0.000 1.108 101 F CB 0.423 39.459 39.000 0.060 0.000 1.429 101 F HN 0.043 nan 8.300 nan 0.000 0.509 102 I N 0.864 121.559 120.570 0.209 0.000 2.355 102 I HA 0.247 4.413 4.170 -0.007 0.000 0.288 102 I C -0.548 175.706 176.117 0.228 0.000 0.999 102 I CA -0.403 60.866 61.300 -0.051 0.000 1.163 102 I CB 1.440 39.336 38.000 -0.174 0.000 1.316 102 I HN 0.534 nan 8.210 nan 0.000 0.454 103 E N 6.838 127.103 120.200 0.107 0.000 2.104 103 E HA 0.177 4.523 4.350 -0.007 0.000 0.278 103 E C -0.475 176.187 176.600 0.104 0.000 1.127 103 E CA -0.151 56.377 56.400 0.213 0.000 0.897 103 E CB 0.768 30.603 29.700 0.224 0.000 1.043 103 E HN 0.501 nan 8.360 nan 0.000 0.410 104 M N 3.212 122.886 119.600 0.123 0.000 2.188 104 M HA 0.098 4.574 4.480 -0.007 0.000 0.357 104 M C 0.729 177.052 176.300 0.039 0.000 1.204 104 M CA 0.141 55.445 55.300 0.007 0.000 1.095 104 M CB 0.943 33.507 32.600 -0.060 0.000 1.604 104 M HN 0.406 nan 8.290 nan 0.000 0.464 105 T N 0.042 114.589 114.554 -0.012 0.000 2.985 105 T HA 0.267 4.612 4.350 -0.007 0.000 0.254 105 T C 0.167 174.850 174.700 -0.028 0.000 1.021 105 T CA -0.191 61.913 62.100 0.006 0.000 0.957 105 T CB 0.292 69.163 68.868 0.004 0.000 1.047 105 T HN 0.718 nan 8.240 nan 0.000 0.511 106 E N 0.872 121.024 120.200 -0.080 0.000 2.506 106 E HA 0.419 4.765 4.350 -0.007 0.000 0.308 106 E C -2.103 174.408 176.600 -0.149 0.000 0.931 106 E CA -0.572 55.771 56.400 -0.095 0.000 0.800 106 E CB 1.488 31.148 29.700 -0.067 0.000 1.292 106 E HN 0.319 nan 8.360 nan 0.000 0.401 107 I N 1.573 122.049 120.570 -0.157 0.000 2.892 107 I HA 0.474 4.640 4.170 -0.007 0.000 0.306 107 I C -0.081 175.965 176.117 -0.117 0.000 1.078 107 I CA -1.059 60.138 61.300 -0.172 0.000 1.032 107 I CB 2.099 39.966 38.000 -0.223 0.000 1.229 107 I HN 0.247 nan 8.210 nan 0.000 0.435 108 V N 3.115 122.980 119.914 -0.081 0.000 2.468 108 V HA 0.508 4.624 4.120 -0.007 0.000 0.256 108 V C -0.666 175.419 176.094 -0.015 0.000 0.998 108 V CA -0.203 62.067 62.300 -0.049 0.000 1.114 108 V CB -0.900 30.901 31.823 -0.037 0.000 1.378 108 V HN 0.832 nan 8.190 nan 0.000 0.573 109 E N 1.419 121.734 120.200 0.192 0.000 8.042 109 E HA -0.096 4.250 4.350 -0.007 0.000 0.533 109 E C -2.193 174.475 176.600 0.113 0.000 1.306 109 E CA 0.331 56.813 56.400 0.136 0.000 2.584 109 E CB -0.760 28.957 29.700 0.028 0.000 0.938 109 E HN 0.414 nan 8.360 nan 0.000 0.262 110 P HA 0.146 nan 4.420 nan 0.000 0.245 110 P C 0.962 178.061 177.300 -0.335 0.000 1.212 110 P CA 0.693 63.577 63.100 -0.360 0.000 0.774 110 P CB -0.142 31.223 31.700 -0.559 0.000 0.999 111 F N -2.350 117.659 119.950 0.098 0.000 2.569 111 F HA 0.095 4.617 4.527 -0.007 0.000 0.295 111 F C 2.425 178.296 175.800 0.117 0.000 1.115 111 F CA 0.162 58.212 58.000 0.084 0.000 1.450 111 F CB -0.690 38.348 39.000 0.064 0.000 1.107 111 F HN -0.105 nan 8.300 nan 0.000 0.563 112 Y N -0.106 120.301 120.300 0.178 0.000 2.231 112 Y HA -0.164 4.382 4.550 -0.006 0.000 0.294 112 Y C 2.706 178.652 175.900 0.077 0.000 1.120 112 Y CA 1.289 59.471 58.100 0.136 0.000 1.141 112 Y CB -0.134 38.407 38.460 0.135 0.000 1.022 112 Y HN 0.030 nan 8.280 nan 0.000 0.523 113 S N 0.131 116.071 115.700 0.401 0.000 2.436 113 S HA -0.161 4.305 4.470 -0.007 0.000 0.228 113 S C 1.636 176.327 174.600 0.152 0.000 1.014 113 S CA 1.134 59.497 58.200 0.271 0.000 0.950 113 S CB -0.493 62.771 63.200 0.108 0.000 0.784 113 S HN 0.744 nan 8.310 nan 0.000 0.504 114 E N 1.540 121.800 120.200 0.100 0.000 2.112 114 E HA -0.000 4.345 4.350 -0.007 0.000 0.190 114 E C 1.164 177.784 176.600 0.033 0.000 0.979 114 E CA 0.775 57.202 56.400 0.044 0.000 0.814 114 E CB -0.535 29.173 29.700 0.014 0.000 0.762 114 E HN 0.580 nan 8.360 nan 0.000 0.460 115 S N 1.081 116.802 115.700 0.034 0.000 2.608 115 S HA 0.032 4.498 4.470 -0.007 0.000 0.261 115 S C 0.135 174.716 174.600 -0.031 0.000 1.314 115 S CA -0.280 57.904 58.200 -0.027 0.000 0.992 115 S CB 1.100 64.264 63.200 -0.061 0.000 0.935 115 S HN -0.017 nan 8.310 nan 0.000 0.564 116 D N -0.187 120.168 120.400 -0.075 0.000 2.347 116 D HA 0.078 4.713 4.640 -0.007 0.000 0.213 116 D C 0.650 176.947 176.300 -0.004 0.000 0.985 116 D CA 0.214 54.200 54.000 -0.023 0.000 0.879 116 D CB -0.107 40.674 40.800 -0.033 0.000 0.919 116 D HN 0.397 nan 8.370 nan 0.000 0.526 117 V N 1.023 120.882 119.914 -0.091 0.000 2.763 117 V HA -0.044 4.072 4.120 -0.007 0.000 0.306 117 V C 0.471 176.413 176.094 -0.254 0.000 1.059 117 V CA 0.720 62.931 62.300 -0.147 0.000 1.138 117 V CB 1.114 32.803 31.823 -0.222 0.000 0.940 117 V HN 0.050 nan 8.190 nan 0.000 0.489 118 D N 3.902 124.139 120.400 -0.273 0.000 2.597 118 D HA 0.252 4.887 4.640 -0.007 0.000 0.261 118 D C 0.541 176.613 176.300 -0.379 0.000 1.023 118 D CA 1.141 55.026 54.000 -0.191 0.000 0.927 118 D CB 0.758 41.486 40.800 -0.120 0.000 1.168 118 D HN 0.727 nan 8.370 nan 0.000 0.491 119 G N 0.305 108.587 108.800 -0.862 0.000 2.612 119 G HA2 0.488 4.444 3.960 -0.007 0.000 0.298 119 G HA3 0.488 4.444 3.960 -0.007 0.000 0.298 119 G C -1.196 173.069 174.900 -1.058 0.000 1.336 119 G CA -0.360 43.975 45.100 -1.275 0.000 0.953 119 G HN -0.075 nan 8.290 nan 0.000 0.482 120 V N 1.606 120.713 119.914 -1.345 0.000 2.348 120 V HA 0.294 4.409 4.120 -0.007 0.000 0.270 120 V C -0.735 175.145 176.094 -0.356 0.000 1.037 120 V CA -0.446 61.417 62.300 -0.728 0.000 0.872 120 V CB 0.941 32.362 31.823 -0.670 0.000 1.002 120 V HN 0.586 nan 8.190 nan 0.000 0.464 121 F N 4.498 124.276 119.950 -0.287 0.000 2.462 121 F HA 0.527 5.050 4.527 -0.006 0.000 0.354 121 F C 1.242 176.892 175.800 -0.251 0.000 1.192 121 F CA -0.411 57.291 58.000 -0.496 0.000 1.173 121 F CB 0.490 38.920 39.000 -0.949 0.000 1.402 121 F HN 0.563 nan 8.300 nan 0.000 0.595 122 G N 6.067 114.735 108.800 -0.220 0.000 2.313 122 G HA2 0.229 4.185 3.960 -0.007 0.000 0.250 122 G HA3 0.229 4.185 3.960 -0.007 0.000 0.250 122 G C 0.096 175.000 174.900 0.008 0.000 1.281 122 G CA -0.405 44.669 45.100 -0.043 0.000 0.917 122 G HN 0.744 nan 8.290 nan 0.000 0.501 123 L N 3.611 124.898 121.223 0.106 0.000 3.154 123 L HA 0.310 4.646 4.340 -0.007 0.000 0.266 123 L C 1.392 178.454 176.870 0.319 0.000 1.300 123 L CA -0.346 54.546 54.840 0.087 0.000 1.028 123 L CB 0.259 42.224 42.059 -0.157 0.000 1.412 123 L HN 0.705 nan 8.230 nan 0.000 0.564 124 G N -0.657 108.285 108.800 0.235 0.000 3.392 124 G HA2 0.349 4.305 3.960 -0.007 0.000 0.188 124 G HA3 0.349 4.305 3.960 -0.007 0.000 0.188 124 G C -1.315 173.523 174.900 -0.102 0.000 1.485 124 G CA -0.130 45.109 45.100 0.232 0.000 0.943 124 G HN 0.088 nan 8.290 nan 0.000 0.627 125 W N -1.683 119.655 121.300 0.063 0.000 3.017 125 W HA 0.636 5.290 4.660 -0.009 0.000 0.341 125 W C 1.223 177.784 176.519 0.070 0.000 1.180 125 W CA -0.761 56.619 57.345 0.058 0.000 1.097 125 W CB 1.968 31.386 29.460 -0.069 0.000 1.468 125 W HN 0.386 nan 8.180 nan 0.000 0.584 126 K N -0.044 120.546 120.400 0.317 0.000 2.103 126 K HA -0.147 4.169 4.320 -0.007 0.000 0.204 126 K C 1.121 177.809 176.600 0.146 0.000 1.052 126 K CA 1.730 58.125 56.287 0.181 0.000 0.945 126 K CB -0.011 32.581 32.500 0.154 0.000 0.722 126 K HN 0.403 nan 8.250 nan 0.000 0.443 127 D N 0.830 121.324 120.400 0.157 0.000 2.084 127 D HA -0.159 4.477 4.640 -0.007 0.000 0.194 127 D C 1.804 178.164 176.300 0.099 0.000 0.990 127 D CA 0.666 54.725 54.000 0.100 0.000 0.826 127 D CB -0.130 40.710 40.800 0.067 0.000 0.971 127 D HN 0.056 nan 8.370 nan 0.000 0.453 128 L N 0.515 121.813 121.223 0.125 0.000 2.089 128 L HA -0.115 4.220 4.340 -0.007 0.000 0.213 128 L C 0.934 177.868 176.870 0.108 0.000 1.079 128 L CA 1.141 56.049 54.840 0.114 0.000 0.758 128 L CB -0.607 41.531 42.059 0.133 0.000 0.891 128 L HN -0.161 nan 8.230 nan 0.000 0.433 129 S N 0.149 115.922 115.700 0.121 0.000 2.465 129 S HA 0.179 4.644 4.470 -0.007 0.000 0.307 129 S C 0.241 174.901 174.600 0.100 0.000 1.187 129 S CA -0.522 57.748 58.200 0.117 0.000 1.141 129 S CB -0.863 62.406 63.200 0.114 0.000 1.108 129 S HN 0.205 nan 8.310 nan 0.000 0.525 130 I N 3.896 124.536 120.570 0.117 0.000 2.529 130 I HA 0.414 4.579 4.170 -0.007 0.000 0.284 130 I C 1.548 177.759 176.117 0.157 0.000 1.082 130 I CA 0.097 61.468 61.300 0.117 0.000 1.406 130 I CB 0.610 38.681 38.000 0.120 0.000 1.405 130 I HN 0.808 nan 8.210 nan 0.000 0.548 131 G N 3.249 112.083 108.800 0.058 0.000 2.213 131 G HA2 -0.287 3.668 3.960 -0.007 0.000 0.236 131 G HA3 -0.287 3.668 3.960 -0.007 0.000 0.236 131 G C 0.499 175.341 174.900 -0.098 0.000 0.991 131 G CA -0.016 45.025 45.100 -0.098 0.000 0.629 131 G HN 0.679 nan 8.290 nan 0.000 0.517 132 S N -0.711 114.976 115.700 -0.020 0.000 3.378 132 S HA -0.237 4.229 4.470 -0.007 0.000 0.365 132 S C 0.149 174.726 174.600 -0.037 0.000 0.951 132 S CA 1.298 59.491 58.200 -0.013 0.000 1.274 132 S CB -0.892 62.298 63.200 -0.016 0.000 0.915 132 S HN 1.615 nan 8.310 nan 0.000 0.513 133 I N 1.374 121.927 120.570 -0.028 0.000 2.404 133 I HA 0.364 4.529 4.170 -0.007 0.000 0.293 133 I C -0.180 175.939 176.117 0.004 0.000 0.992 133 I CA -0.718 60.551 61.300 -0.053 0.000 1.149 133 I CB 1.013 38.935 38.000 -0.130 0.000 1.315 133 I HN 0.028 nan 8.210 nan 0.000 0.446 134 D N 9.103 129.498 120.400 -0.008 0.000 2.449 134 D HA 0.143 4.778 4.640 -0.007 0.000 0.236 134 D C -2.258 174.077 176.300 0.059 0.000 1.149 134 D CA -0.665 53.333 54.000 -0.004 0.000 0.878 134 D CB 0.162 40.937 40.800 -0.041 0.000 1.198 134 D HN 0.319 nan 8.370 nan 0.000 0.446 135 P HA -0.001 nan 4.420 nan 0.000 0.277 135 P C 0.597 177.905 177.300 0.015 0.000 1.240 135 P CA -0.418 62.709 63.100 0.045 0.000 0.798 135 P CB 0.762 32.395 31.700 -0.111 0.000 0.979 136 Y N 2.249 122.400 120.300 -0.247 0.000 2.003 136 Y HA -0.330 4.216 4.550 -0.007 0.000 0.261 136 Y C 2.204 177.956 175.900 -0.246 0.000 1.211 136 Y CA 2.114 59.950 58.100 -0.441 0.000 1.098 136 Y CB -0.817 37.324 38.460 -0.532 0.000 0.925 136 Y HN 0.142 nan 8.280 nan 0.000 0.498 137 I N -0.631 119.914 120.570 -0.043 0.000 2.194 137 I HA -0.290 3.876 4.170 -0.007 0.000 0.246 137 I C 2.344 178.270 176.117 -0.320 0.000 1.093 137 I CA 1.522 62.742 61.300 -0.133 0.000 1.355 137 I CB -1.528 36.435 38.000 -0.061 0.000 1.046 137 I HN 0.207 nan 8.210 nan 0.000 0.413 138 V N 0.228 119.848 119.914 -0.489 0.000 2.667 138 V HA -0.100 4.016 4.120 -0.007 0.000 0.252 138 V C 1.158 177.126 176.094 -0.211 0.000 1.065 138 V CA 1.001 63.058 62.300 -0.405 0.000 1.083 138 V CB -0.565 30.978 31.823 -0.466 0.000 0.692 138 V HN 0.306 nan 8.190 nan 0.000 0.468 139 E N 0.282 120.374 120.200 -0.181 0.000 2.341 139 E HA 0.361 4.707 4.350 -0.007 0.000 0.279 139 E C 0.379 176.864 176.600 -0.192 0.000 1.395 139 E CA 0.148 56.470 56.400 -0.130 0.000 1.648 139 E CB 0.649 30.329 29.700 -0.033 0.000 1.524 139 E HN 0.506 nan 8.360 nan 0.000 0.462 140 L N -0.940 120.180 121.223 -0.173 0.000 3.195 140 L HA 0.163 4.499 4.340 -0.007 0.000 0.290 140 L C 1.920 178.738 176.870 -0.087 0.000 1.092 140 L CA 0.050 54.794 54.840 -0.159 0.000 1.094 140 L CB 0.390 42.332 42.059 -0.195 0.000 1.743 140 L HN 0.001 nan 8.230 nan 0.000 0.579 141 K N 0.302 120.658 120.400 -0.074 0.000 2.202 141 K HA 0.018 4.334 4.320 -0.007 0.000 0.201 141 K C 1.773 178.348 176.600 -0.041 0.000 1.051 141 K CA 1.334 57.596 56.287 -0.041 0.000 0.977 141 K CB 0.259 32.743 32.500 -0.027 0.000 0.792 141 K HN 0.078 nan 8.250 nan 0.000 0.469 142 T N 1.355 115.875 114.554 -0.056 0.000 2.622 142 T HA -0.167 4.179 4.350 -0.007 0.000 0.266 142 T C 0.487 175.161 174.700 -0.043 0.000 1.047 142 T CA 1.328 63.399 62.100 -0.048 0.000 1.159 142 T CB -0.110 68.723 68.868 -0.058 0.000 0.863 142 T HN 0.285 nan 8.240 nan 0.000 0.422 143 Q N 1.992 121.759 119.800 -0.055 0.000 2.563 143 Q HA 0.251 4.586 4.340 -0.007 0.000 0.232 143 Q C -0.927 175.045 176.000 -0.046 0.000 1.106 143 Q CA -0.545 55.231 55.803 -0.045 0.000 0.913 143 Q CB 0.408 29.119 28.738 -0.045 0.000 1.175 143 Q HN 0.287 nan 8.270 nan 0.000 0.540 144 N N 2.769 121.450 118.700 -0.031 0.000 2.276 144 N HA -0.137 4.599 4.740 -0.007 0.000 0.279 144 N C 0.270 175.766 175.510 -0.023 0.000 1.379 144 N CA 0.818 53.853 53.050 -0.025 0.000 0.886 144 N CB 0.575 39.054 38.487 -0.013 0.000 1.199 144 N HN 0.548 nan 8.380 nan 0.000 0.493 145 K N 1.357 121.739 120.400 -0.030 0.000 2.574 145 K HA 0.163 4.478 4.320 -0.007 0.000 0.215 145 K C 0.114 176.708 176.600 -0.011 0.000 1.485 145 K CA 0.165 56.440 56.287 -0.021 0.000 1.006 145 K CB 0.600 33.081 32.500 -0.031 0.000 1.254 145 K HN 0.584 nan 8.250 nan 0.000 0.580 146 I N -2.390 118.172 120.570 -0.013 0.000 3.279 146 I HA 0.300 4.466 4.170 -0.007 0.000 0.315 146 I C 0.766 176.888 176.117 0.008 0.000 1.187 146 I CA -0.832 60.471 61.300 0.005 0.000 0.953 146 I CB 1.818 39.830 38.000 0.020 0.000 1.279 146 I HN -0.061 nan 8.210 nan 0.000 0.465 147 E N 0.617 120.830 120.200 0.022 0.000 2.030 147 E HA 0.058 4.404 4.350 -0.007 0.000 0.189 147 E C 0.284 176.904 176.600 0.034 0.000 0.974 147 E CA 0.414 56.830 56.400 0.025 0.000 0.807 147 E CB 0.165 29.884 29.700 0.032 0.000 0.771 147 E HN 0.657 nan 8.360 nan 0.000 0.451 148 Q N 0.026 119.858 119.800 0.053 0.000 2.375 148 Q HA 0.508 4.844 4.340 -0.007 0.000 0.271 148 Q C -1.508 174.553 176.000 0.101 0.000 1.074 148 Q CA -0.617 55.229 55.803 0.073 0.000 0.808 148 Q CB 2.293 31.080 28.738 0.082 0.000 1.327 148 Q HN 0.307 nan 8.270 nan 0.000 0.441 149 A N 2.855 125.748 122.820 0.122 0.000 2.990 149 A HA 0.435 4.751 4.320 -0.007 0.000 0.282 149 A C -0.787 177.011 177.584 0.357 0.000 1.688 149 A CA -0.108 52.036 52.037 0.179 0.000 1.391 149 A CB -0.110 18.951 19.000 0.101 0.000 1.112 149 A HN 0.333 nan 8.150 nan 0.000 0.588 150 V N 3.798 123.906 119.914 0.323 0.000 2.891 150 V HA 0.708 4.824 4.120 -0.007 0.000 0.304 150 V C -1.824 174.483 176.094 0.354 0.000 1.171 150 V CA -0.747 61.753 62.300 0.332 0.000 0.943 150 V CB 2.225 34.175 31.823 0.211 0.000 1.037 150 V HN 0.888 nan 8.190 nan 0.000 0.427 151 Y N 3.005 123.366 120.300 0.102 0.000 2.524 151 Y HA 0.915 5.461 4.550 -0.006 0.000 0.347 151 Y C -0.456 175.474 175.900 0.050 0.000 1.005 151 Y CA -0.936 57.199 58.100 0.058 0.000 1.025 151 Y CB 1.900 40.358 38.460 -0.002 0.000 1.275 151 Y HN 0.728 nan 8.280 nan 0.000 0.460 152 S N 3.139 118.882 115.700 0.071 0.000 2.547 152 S HA 0.794 5.259 4.470 -0.007 0.000 0.281 152 S C -1.398 173.109 174.600 -0.154 0.000 1.118 152 S CA -0.695 57.423 58.200 -0.137 0.000 0.947 152 S CB 1.205 64.546 63.200 0.236 0.000 1.053 152 S HN 0.752 nan 8.310 nan 0.000 0.482 153 I N 3.468 123.778 120.570 -0.433 0.000 2.382 153 I HA 0.361 4.527 4.170 -0.007 0.000 0.286 153 I C -1.372 174.534 176.117 -0.351 0.000 1.002 153 I CA -0.747 60.386 61.300 -0.278 0.000 1.135 153 I CB 1.462 39.361 38.000 -0.169 0.000 1.288 153 I HN 0.819 nan 8.210 nan 0.000 0.448 154 Y N 7.783 127.955 120.300 -0.214 0.000 2.328 154 Y HA 0.632 5.175 4.550 -0.011 0.000 0.337 154 Y C -1.365 174.513 175.900 -0.037 0.000 0.966 154 Y CA -0.685 57.385 58.100 -0.050 0.000 1.136 154 Y CB 0.996 39.228 38.460 -0.379 0.000 1.170 154 Y HN 0.350 nan 8.280 nan 0.000 0.470 155 L N 9.063 129.994 121.223 -0.486 0.000 2.333 155 L HA 0.539 4.875 4.340 -0.007 0.000 0.280 155 L C -2.484 173.971 176.870 -0.693 0.000 1.004 155 L CA -2.235 52.343 54.840 -0.436 0.000 0.820 155 L CB 1.806 43.731 42.059 -0.224 0.000 1.247 155 L HN 0.537 nan 8.230 nan 0.000 0.416 156 P HA 0.244 nan 4.420 nan 0.000 0.279 156 P C -2.303 174.886 177.300 -0.185 0.000 1.239 156 P CA -1.621 61.289 63.100 -0.317 0.000 0.789 156 P CB 0.473 32.184 31.700 0.018 0.000 0.933 157 P HA 0.008 nan 4.420 nan 0.000 0.225 157 P C -0.175 177.090 177.300 -0.058 0.000 1.156 157 P CA 1.082 64.121 63.100 -0.100 0.000 0.787 157 P CB 0.281 31.933 31.700 -0.081 0.000 0.802 158 E N 0.675 120.858 120.200 -0.029 0.000 2.109 158 E HA 0.112 4.457 4.350 -0.007 0.000 0.278 158 E C 0.222 176.812 176.600 -0.018 0.000 0.954 158 E CA -0.344 56.046 56.400 -0.017 0.000 0.779 158 E CB -0.101 29.598 29.700 -0.001 0.000 1.093 158 E HN 0.239 nan 8.360 nan 0.000 0.401 159 N N 3.832 122.518 118.700 -0.025 0.000 3.167 159 N HA -0.007 4.728 4.740 -0.007 0.000 0.318 159 N C -0.023 175.477 175.510 -0.017 0.000 1.268 159 N CA 0.094 53.127 53.050 -0.029 0.000 1.197 159 N CB 0.319 38.789 38.487 -0.029 0.000 1.464 159 N HN 0.284 nan 8.380 nan 0.000 0.555 160 K N 0.082 120.478 120.400 -0.006 0.000 2.585 160 K HA 0.075 4.391 4.320 -0.007 0.000 0.198 160 K C 0.122 176.730 176.600 0.014 0.000 1.403 160 K CA -0.112 56.177 56.287 0.004 0.000 1.021 160 K CB 0.124 32.630 32.500 0.009 0.000 1.558 160 K HN 0.133 nan 8.250 nan 0.000 0.524 161 N N 1.655 120.374 118.700 0.032 0.000 2.332 161 N HA 0.104 4.839 4.740 -0.007 0.000 0.282 161 N C -0.584 174.937 175.510 0.019 0.000 1.288 161 N CA -0.224 52.858 53.050 0.053 0.000 0.949 161 N CB 0.324 38.879 38.487 0.113 0.000 1.108 161 N HN -0.080 nan 8.380 nan 0.000 0.542 162 K N -0.637 119.766 120.400 0.004 0.000 2.118 162 K HA 0.535 4.851 4.320 -0.007 0.000 0.267 162 K C 0.051 176.458 176.600 -0.323 0.000 0.991 162 K CA -0.767 55.414 56.287 -0.177 0.000 0.916 162 K CB 1.093 33.455 32.500 -0.229 0.000 1.041 162 K HN 0.543 nan 8.250 nan 0.000 0.455 163 G N 1.125 109.691 108.800 -0.391 0.000 2.441 163 G HA2 0.538 4.494 3.960 -0.007 0.000 0.334 163 G HA3 0.538 4.494 3.960 -0.007 0.000 0.334 163 G C -1.464 173.139 174.900 -0.495 0.000 1.161 163 G CA -0.398 44.547 45.100 -0.259 0.000 0.935 163 G HN 0.411 nan 8.290 nan 0.000 0.488 164 Y N -0.903 119.500 120.300 0.172 0.000 2.545 164 Y HA 0.601 5.145 4.550 -0.010 0.000 0.348 164 Y C -0.409 175.468 175.900 -0.038 0.000 1.002 164 Y CA -0.985 57.158 58.100 0.071 0.000 1.039 164 Y CB 2.664 41.223 38.460 0.165 0.000 1.271 164 Y HN 0.523 nan 8.280 nan 0.000 0.467 165 L N 2.195 123.476 121.223 0.097 0.000 2.381 165 L HA 0.791 5.126 4.340 -0.007 0.000 0.274 165 L C -0.852 176.040 176.870 0.036 0.000 0.988 165 L CA -0.115 54.708 54.840 -0.029 0.000 0.824 165 L CB 1.720 43.608 42.059 -0.284 0.000 1.263 165 L HN 0.684 nan 8.230 nan 0.000 0.410 166 T N 5.849 120.479 114.554 0.127 0.000 2.888 166 T HA 0.775 5.121 4.350 -0.007 0.000 0.284 166 T C -0.348 174.444 174.700 0.153 0.000 1.017 166 T CA -0.371 61.833 62.100 0.174 0.000 1.022 166 T CB 1.437 70.499 68.868 0.324 0.000 1.013 166 T HN 0.620 nan 8.240 nan 0.000 0.465 167 I N -1.171 119.472 120.570 0.122 0.000 2.571 167 I HA 0.825 4.991 4.170 -0.007 0.000 0.289 167 I C 0.380 176.565 176.117 0.114 0.000 1.115 167 I CA -0.858 60.523 61.300 0.136 0.000 1.045 167 I CB 1.615 39.680 38.000 0.109 0.000 1.238 167 I HN 0.857 nan 8.210 nan 0.000 0.424 168 G N 4.276 113.152 108.800 0.127 0.000 1.838 168 G HA2 0.258 4.214 3.960 -0.007 0.000 0.067 168 G HA3 0.258 4.214 3.960 -0.007 0.000 0.067 168 G C -0.076 174.891 174.900 0.111 0.000 1.666 168 G CA -0.030 45.129 45.100 0.099 0.000 1.135 168 G HN 1.073 nan 8.290 nan 0.000 0.333 169 G N 0.190 109.057 108.800 0.113 0.000 2.537 169 G HA2 0.702 4.658 3.960 -0.007 0.000 0.323 169 G HA3 0.702 4.658 3.960 -0.007 0.000 0.323 169 G C 0.310 175.316 174.900 0.176 0.000 1.207 169 G CA -0.326 44.850 45.100 0.126 0.000 0.976 169 G HN 1.421 nan 8.290 nan 0.000 0.487 170 I N -1.253 119.434 120.570 0.195 0.000 2.769 170 I HA 0.180 4.346 4.170 -0.007 0.000 0.285 170 I C -0.045 176.211 176.117 0.232 0.000 1.173 170 I CA -0.149 61.307 61.300 0.260 0.000 1.389 170 I CB 0.519 38.652 38.000 0.220 0.000 1.404 170 I HN 0.119 nan 8.210 nan 0.000 0.544 171 E N 7.164 127.517 120.200 0.254 0.000 1.996 171 E HA 0.068 4.414 4.350 -0.007 0.000 0.280 171 E C 0.454 176.948 176.600 -0.176 0.000 1.092 171 E CA 0.008 56.384 56.400 -0.041 0.000 0.862 171 E CB 0.788 30.329 29.700 -0.264 0.000 1.066 171 E HN 0.702 nan 8.360 nan 0.000 0.396 172 E N 2.822 122.936 120.200 -0.144 0.000 2.472 172 E HA -0.134 4.212 4.350 -0.007 0.000 0.200 172 E C 1.064 177.234 176.600 -0.717 0.000 1.046 172 E CA 0.366 56.581 56.400 -0.309 0.000 0.871 172 E CB 0.209 29.806 29.700 -0.173 0.000 0.806 172 E HN 0.315 nan 8.360 nan 0.000 0.533 173 R N -0.371 119.736 120.500 -0.656 0.000 2.307 173 R HA -0.010 4.326 4.340 -0.007 0.000 0.199 173 R C 1.278 177.234 176.300 -0.573 0.000 1.000 173 R CA 0.491 56.217 56.100 -0.624 0.000 1.023 173 R CB 0.090 29.998 30.300 -0.654 0.000 0.908 173 R HN 0.110 nan 8.270 nan 0.000 0.473 174 F N 0.212 119.834 119.950 -0.547 0.000 2.222 174 F HA 0.089 4.609 4.527 -0.011 0.000 0.285 174 F C 1.211 176.805 175.800 -0.344 0.000 1.068 174 F CA -0.289 57.375 58.000 -0.561 0.000 1.265 174 F CB -0.790 37.655 39.000 -0.926 0.000 1.087 174 F HN -0.171 nan 8.300 nan 0.000 0.511 175 F N -0.308 119.509 119.950 -0.221 0.000 2.291 175 F HA 0.528 5.049 4.527 -0.009 0.000 0.305 175 F C -0.413 175.364 175.800 -0.038 0.000 1.171 175 F CA -1.199 56.734 58.000 -0.111 0.000 1.090 175 F CB 0.108 39.043 39.000 -0.108 0.000 1.436 175 F HN -0.137 nan 8.300 nan 0.000 0.509 176 D N -0.551 120.046 120.400 0.328 0.000 2.931 176 D HA 0.431 5.066 4.640 -0.007 0.000 0.215 176 D C -0.119 176.354 176.300 0.288 0.000 1.297 176 D CA 0.802 54.893 54.000 0.151 0.000 0.892 176 D CB 1.754 42.599 40.800 0.074 0.000 1.642 176 D HN 1.172 nan 8.370 nan 0.000 0.560 177 G N 3.592 112.529 108.800 0.228 0.000 2.632 177 G HA2 -0.160 3.795 3.960 -0.007 0.000 0.224 177 G HA3 -0.160 3.795 3.960 -0.007 0.000 0.224 177 G C -2.580 172.487 174.900 0.278 0.000 1.341 177 G CA -0.505 44.720 45.100 0.209 0.000 0.880 177 G HN 0.474 nan 8.290 nan 0.000 0.566 178 P HA 0.522 nan 4.420 nan 0.000 0.277 178 P C -0.296 176.965 177.300 -0.065 0.000 1.240 178 P CA -0.485 62.647 63.100 0.054 0.000 0.798 178 P CB 1.208 32.931 31.700 0.039 0.000 0.979 179 L N 2.444 123.490 121.223 -0.296 0.000 2.309 179 L HA 0.408 4.744 4.340 -0.007 0.000 0.282 179 L C -0.079 176.601 176.870 -0.316 0.000 1.036 179 L CA -0.523 54.065 54.840 -0.421 0.000 0.806 179 L CB 0.723 42.289 42.059 -0.822 0.000 1.220 179 L HN 0.306 nan 8.230 nan 0.000 0.429 180 N N 3.890 122.479 118.700 -0.184 0.000 2.392 180 N HA 0.280 5.015 4.740 -0.007 0.000 0.283 180 N C -1.489 173.989 175.510 -0.053 0.000 1.003 180 N CA -0.333 52.686 53.050 -0.052 0.000 0.892 180 N CB 1.523 40.133 38.487 0.207 0.000 1.193 180 N HN 0.484 nan 8.380 nan 0.000 0.487 181 Y N 0.741 121.127 120.300 0.144 0.000 2.335 181 Y HA 0.234 4.782 4.550 -0.004 0.000 0.323 181 Y C 0.876 176.888 175.900 0.186 0.000 1.224 181 Y CA -0.288 57.901 58.100 0.149 0.000 1.241 181 Y CB 1.237 39.754 38.460 0.093 0.000 1.235 181 Y HN 0.267 nan 8.280 nan 0.000 0.492 182 E N 1.302 121.749 120.200 0.412 0.000 2.369 182 E HA 0.294 4.640 4.350 -0.007 0.000 0.270 182 E C -1.250 175.480 176.600 0.216 0.000 0.909 182 E CA -1.211 55.349 56.400 0.267 0.000 0.775 182 E CB 1.989 31.822 29.700 0.222 0.000 1.270 182 E HN 0.346 nan 8.360 nan 0.000 0.445 183 K N 1.841 122.321 120.400 0.134 0.000 2.267 183 K HA 0.356 4.672 4.320 -0.007 0.000 0.282 183 K C 0.094 176.719 176.600 0.041 0.000 1.078 183 K CA -0.402 55.934 56.287 0.082 0.000 0.903 183 K CB 0.386 32.914 32.500 0.048 0.000 1.111 183 K HN 0.388 nan 8.250 nan 0.000 0.475 184 L N 2.838 124.069 121.223 0.013 0.000 2.485 184 L HA -0.044 4.292 4.340 -0.007 0.000 0.275 184 L C 1.472 178.278 176.870 -0.107 0.000 1.207 184 L CA 0.231 55.039 54.840 -0.053 0.000 0.855 184 L CB 0.145 42.107 42.059 -0.162 0.000 1.114 184 L HN 0.669 nan 8.230 nan 0.000 0.485 185 N N -0.097 118.567 118.700 -0.060 0.000 2.236 185 N HA 0.057 4.793 4.740 -0.007 0.000 0.196 185 N C 0.105 175.633 175.510 0.030 0.000 1.114 185 N CA -0.195 52.838 53.050 -0.029 0.000 0.859 185 N CB 0.381 38.875 38.487 0.012 0.000 0.982 185 N HN 0.545 nan 8.380 nan 0.000 0.493 186 H N -0.807 118.122 119.070 -0.234 0.000 2.895 186 H HA 0.156 4.708 4.556 -0.007 0.000 0.373 186 H C -0.827 174.230 175.328 -0.452 0.000 1.174 186 H CA -0.700 55.187 56.048 -0.269 0.000 1.144 186 H CB 2.195 31.833 29.762 -0.206 0.000 1.793 186 H HN 0.128 nan 8.280 nan 0.000 0.551 187 D N 1.927 122.089 120.400 -0.397 0.000 2.368 187 D HA 0.012 4.647 4.640 -0.007 0.000 0.218 187 D C 1.422 177.461 176.300 -0.434 0.000 1.112 187 D CA -0.001 53.687 54.000 -0.519 0.000 0.834 187 D CB 0.902 41.535 40.800 -0.279 0.000 0.953 187 D HN 0.227 nan 8.370 nan 0.000 0.505 188 L N -0.690 120.393 121.223 -0.234 0.000 2.121 188 L HA 0.330 4.666 4.340 -0.007 0.000 0.200 188 L C 0.264 177.098 176.870 -0.060 0.000 1.077 188 L CA 1.334 56.166 54.840 -0.014 0.000 0.766 188 L CB 0.165 42.388 42.059 0.273 0.000 0.931 188 L HN -0.100 nan 8.230 nan 0.000 0.452 189 M N -2.932 116.577 119.600 -0.152 0.000 2.719 189 M HA 0.235 4.710 4.480 -0.007 0.000 0.291 189 M C -1.556 174.607 176.300 -0.228 0.000 1.264 189 M CA -0.486 54.760 55.300 -0.089 0.000 0.811 189 M CB 1.764 34.419 32.600 0.090 0.000 1.756 189 M HN -0.062 nan 8.290 nan 0.000 0.464 190 W N 2.970 124.386 121.300 0.195 0.000 1.534 190 W HA 0.128 4.785 4.660 -0.005 0.000 0.520 190 W C 0.148 176.730 176.519 0.103 0.000 0.682 190 W CA -0.276 57.190 57.345 0.203 0.000 2.176 190 W CB -0.705 28.976 29.460 0.367 0.000 1.620 190 W HN 0.329 nan 8.180 nan 0.000 0.206 191 Q N 0.059 119.945 119.800 0.144 0.000 2.399 191 Q HA 0.828 5.163 4.340 -0.007 0.000 0.276 191 Q C -1.313 174.723 176.000 0.061 0.000 1.098 191 Q CA -1.279 54.572 55.803 0.080 0.000 0.827 191 Q CB 2.769 31.492 28.738 -0.024 0.000 1.386 191 Q HN 0.104 nan 8.270 nan 0.000 0.443 192 V N -0.077 119.866 119.914 0.049 0.000 3.120 192 V HA 0.320 4.436 4.120 -0.007 0.000 0.303 192 V C -2.017 174.082 176.094 0.009 0.000 1.238 192 V CA -0.645 61.678 62.300 0.038 0.000 1.008 192 V CB 2.543 34.412 31.823 0.077 0.000 1.064 192 V HN 0.973 nan 8.190 nan 0.000 0.434 193 D N 3.950 124.348 120.400 -0.003 0.000 2.380 193 D HA 0.560 5.196 4.640 -0.007 0.000 0.230 193 D C -0.613 175.662 176.300 -0.041 0.000 1.154 193 D CA 0.152 54.140 54.000 -0.021 0.000 0.859 193 D CB 0.461 41.252 40.800 -0.015 0.000 1.045 193 D HN 0.570 nan 8.370 nan 0.000 0.495 194 L N 2.554 123.732 121.223 -0.073 0.000 2.333 194 L HA 0.512 4.848 4.340 -0.007 0.000 0.263 194 L C -0.037 176.727 176.870 -0.176 0.000 1.014 194 L CA -1.166 53.612 54.840 -0.103 0.000 0.820 194 L CB 1.981 43.993 42.059 -0.078 0.000 1.352 194 L HN 0.286 nan 8.230 nan 0.000 0.421 198 H N 6.740 125.424 119.070 -0.643 0.000 2.495 198 H HA 0.869 5.420 4.556 -0.007 0.000 0.348 198 H C -0.741 174.307 175.328 -0.467 0.000 1.113 198 H CA -0.295 55.488 56.048 -0.442 0.000 1.195 198 H CB 1.565 31.196 29.762 -0.219 0.000 1.521 198 H HN 0.591 nan 8.280 nan 0.000 0.509 206 S N 3.282 118.658 115.700 -0.540 0.000 2.537 206 S HA 0.784 5.250 4.470 -0.007 0.000 0.270 206 S C -0.852 173.612 174.600 -0.227 0.000 1.142 206 S CA -0.103 57.753 58.200 -0.573 0.000 0.870 206 S CB 1.811 64.565 63.200 -0.742 0.000 1.112 206 S HN 1.884 nan 8.310 nan 0.000 0.466 207 S N 1.733 117.380 115.700 -0.089 0.000 2.539 207 S HA 0.363 4.828 4.470 -0.007 0.000 0.235 207 S C -0.663 173.866 174.600 -0.119 0.000 1.326 207 S CA -0.749 57.475 58.200 0.040 0.000 1.183 207 S CB -0.116 63.301 63.200 0.362 0.000 1.073 207 S HN 0.675 nan 8.310 nan 0.000 0.480 208 K N 2.819 123.155 120.400 -0.108 0.000 2.436 208 K HA 0.105 4.420 4.320 -0.007 0.000 0.275 208 K C 0.144 176.703 176.600 -0.069 0.000 0.999 208 K CA -0.031 56.201 56.287 -0.092 0.000 0.980 208 K CB 0.173 32.642 32.500 -0.053 0.000 0.919 208 K HN 0.640 nan 8.250 nan 0.000 0.484 209 K N -0.017 120.337 120.400 -0.076 0.000 3.689 209 K HA -0.243 4.072 4.320 -0.007 0.000 0.276 209 K C -1.013 175.559 176.600 -0.047 0.000 0.932 209 K CA 0.328 56.581 56.287 -0.057 0.000 0.758 209 K CB -1.024 31.457 32.500 -0.032 0.000 1.500 209 K HN 0.735 nan 8.250 nan 0.000 0.448 210 A N 2.070 124.838 122.820 -0.088 0.000 2.304 210 A HA 0.307 4.623 4.320 -0.007 0.000 0.323 210 A C 0.130 177.703 177.584 -0.019 0.000 1.195 210 A CA -0.727 51.296 52.037 -0.025 0.000 0.826 210 A CB 0.672 19.672 19.000 0.000 0.000 1.184 210 A HN 0.518 nan 8.150 nan 0.000 0.496 211 N N 1.825 120.549 118.700 0.040 0.000 2.483 211 N HA 0.278 5.014 4.740 -0.007 0.000 0.264 211 N C -0.331 175.226 175.510 0.078 0.000 1.197 211 N CA 0.382 53.447 53.050 0.024 0.000 0.927 211 N CB 0.804 39.282 38.487 -0.016 0.000 1.065 211 N HN 0.695 nan 8.380 nan 0.000 0.461 212 V N 1.971 121.914 119.914 0.048 0.000 3.040 212 V HA 0.719 4.834 4.120 -0.007 0.000 0.312 212 V C -0.584 175.545 176.094 0.059 0.000 1.115 212 V CA -0.886 61.468 62.300 0.089 0.000 0.998 212 V CB 1.860 33.735 31.823 0.086 0.000 1.042 212 V HN 0.521 nan 8.190 nan 0.000 0.433 213 I N 3.101 123.711 120.570 0.068 0.000 2.533 213 I HA 0.422 4.587 4.170 -0.007 0.000 0.290 213 I C -0.784 175.371 176.117 0.064 0.000 1.056 213 I CA -0.636 60.715 61.300 0.084 0.000 1.057 213 I CB 2.188 40.243 38.000 0.092 0.000 1.240 213 I HN 0.539 nan 8.210 nan 0.000 0.423 214 L N 5.325 126.614 121.223 0.110 0.000 2.360 214 L HA 0.271 4.606 4.340 -0.007 0.000 0.276 214 L C -0.522 176.432 176.870 0.141 0.000 1.121 214 L CA 0.411 55.301 54.840 0.084 0.000 0.845 214 L CB 0.300 42.462 42.059 0.172 0.000 1.143 214 L HN 0.498 nan 8.230 nan 0.000 0.452 215 D N 0.739 121.190 120.400 0.086 0.000 2.575 215 D HA 0.176 4.812 4.640 -0.007 0.000 0.250 215 D C 0.550 176.867 176.300 0.027 0.000 1.279 215 D CA -0.367 53.690 54.000 0.095 0.000 0.925 215 D CB 1.621 42.481 40.800 0.102 0.000 1.261 215 D HN 0.409 nan 8.370 nan 0.000 0.567 216 S N 1.721 117.419 115.700 -0.003 0.000 2.558 216 S HA 0.127 4.592 4.470 -0.007 0.000 0.217 216 S C 1.631 176.170 174.600 -0.103 0.000 0.975 216 S CA 0.361 58.543 58.200 -0.030 0.000 0.912 216 S CB 0.393 63.586 63.200 -0.012 0.000 0.776 216 S HN 0.369 nan 8.310 nan 0.000 0.526 217 A N 1.193 123.873 122.820 -0.233 0.000 2.132 217 A HA 0.313 4.628 4.320 -0.007 0.000 0.213 217 A C 0.970 178.455 177.584 -0.164 0.000 1.154 217 A CA 0.401 52.228 52.037 -0.350 0.000 0.753 217 A CB -0.210 18.273 19.000 -0.862 0.000 0.826 217 A HN 0.442 nan 8.150 nan 0.000 0.469 218 T N 0.275 114.777 114.554 -0.087 0.000 2.797 218 T HA 0.376 4.722 4.350 -0.007 0.000 0.279 218 T C 0.775 175.471 174.700 -0.007 0.000 0.991 218 T CA 0.185 62.264 62.100 -0.036 0.000 0.979 218 T CB 1.604 70.473 68.868 0.001 0.000 0.943 218 T HN 0.289 nan 8.240 nan 0.000 0.444 219 S N 1.362 117.059 115.700 -0.004 0.000 2.614 219 S HA 0.429 4.895 4.470 -0.007 0.000 0.230 219 S C 0.195 174.827 174.600 0.054 0.000 0.952 219 S CA -0.406 57.806 58.200 0.019 0.000 0.949 219 S CB -0.116 63.087 63.200 0.005 0.000 0.786 219 S HN 0.440 nan 8.310 nan 0.000 0.478 220 V N 1.689 121.643 119.914 0.068 0.000 3.087 220 V HA 0.407 4.522 4.120 -0.007 0.000 0.306 220 V C -1.014 175.144 176.094 0.107 0.000 1.187 220 V CA -1.178 61.182 62.300 0.100 0.000 0.999 220 V CB 2.099 33.989 31.823 0.112 0.000 1.049 220 V HN 0.338 nan 8.190 nan 0.000 0.431 221 I N 2.589 123.232 120.570 0.123 0.000 2.556 221 I HA 0.282 4.447 4.170 -0.007 0.000 0.284 221 I C 0.608 176.809 176.117 0.140 0.000 1.114 221 I CA 0.535 61.915 61.300 0.133 0.000 1.418 221 I CB 0.546 38.620 38.000 0.124 0.000 1.394 221 I HN 0.564 nan 8.210 nan 0.000 0.552 222 T N 6.001 120.647 114.554 0.153 0.000 2.859 222 T HA 0.676 5.021 4.350 -0.007 0.000 0.281 222 T C -0.152 174.614 174.700 0.109 0.000 1.005 222 T CA -0.465 61.707 62.100 0.120 0.000 1.025 222 T CB 2.128 71.036 68.868 0.067 0.000 0.977 222 T HN 0.327 nan 8.240 nan 0.000 0.458 223 V N 4.691 124.618 119.914 0.023 0.000 2.733 223 V HA 0.366 4.482 4.120 -0.007 0.000 0.306 223 V C -2.462 173.483 176.094 -0.249 0.000 1.084 223 V CA -2.228 59.936 62.300 -0.226 0.000 0.905 223 V CB 2.105 34.050 31.823 0.203 0.000 1.010 223 V HN 0.653 nan 8.190 nan 0.000 0.424 224 P HA -0.009 nan 4.420 nan 0.000 0.268 224 P C 1.090 178.431 177.300 0.067 0.000 1.189 224 P CA 0.626 63.584 63.100 -0.237 0.000 0.771 224 P CB 0.486 32.002 31.700 -0.306 0.000 0.822 225 T N -0.562 114.020 114.554 0.047 0.000 2.737 225 T HA -0.140 4.205 4.350 -0.007 0.000 0.265 225 T C 1.224 176.014 174.700 0.150 0.000 1.038 225 T CA 1.245 63.380 62.100 0.059 0.000 1.144 225 T CB -0.626 68.231 68.868 -0.019 0.000 0.866 225 T HN 0.427 nan 8.240 nan 0.000 0.434 226 E N -0.038 120.238 120.200 0.127 0.000 2.435 226 E HA 0.179 4.525 4.350 -0.007 0.000 0.195 226 E C 1.455 178.157 176.600 0.170 0.000 1.029 226 E CA -0.032 56.437 56.400 0.115 0.000 0.865 226 E CB -0.221 29.517 29.700 0.063 0.000 0.833 226 E HN 0.450 nan 8.360 nan 0.000 0.510 227 F N 0.379 120.404 119.950 0.126 0.000 2.075 227 F HA -0.186 4.336 4.527 -0.008 0.000 0.297 227 F C 1.858 177.873 175.800 0.359 0.000 1.113 227 F CA 1.383 59.508 58.000 0.207 0.000 1.218 227 F CB -0.215 38.898 39.000 0.188 0.000 0.984 227 F HN -0.008 nan 8.300 nan 0.000 0.472 228 F N 1.350 121.548 119.950 0.414 0.000 2.025 228 F HA -0.349 4.175 4.527 -0.006 0.000 0.297 228 F C 2.434 178.110 175.800 -0.207 0.000 1.132 228 F CA 2.230 60.362 58.000 0.220 0.000 1.191 228 F CB -0.625 38.402 39.000 0.046 0.000 0.963 228 F HN -0.044 nan 8.300 nan 0.000 0.481 229 N N 0.098 118.931 118.700 0.221 0.000 2.272 229 N HA -0.210 4.526 4.740 -0.007 0.000 0.185 229 N C 1.700 177.166 175.510 -0.074 0.000 1.014 229 N CA 1.387 54.462 53.050 0.041 0.000 0.870 229 N CB -0.392 38.120 38.487 0.042 0.000 0.975 229 N HN 0.583 nan 8.380 nan 0.000 0.433 230 Q N -0.233 119.552 119.800 -0.024 0.000 2.083 230 Q HA -0.084 4.251 4.340 -0.007 0.000 0.198 230 Q C 1.947 177.966 176.000 0.032 0.000 0.969 230 Q CA 1.251 57.051 55.803 -0.004 0.000 0.838 230 Q CB -0.094 28.631 28.738 -0.022 0.000 0.900 230 Q HN 0.569 nan 8.270 nan 0.000 0.436 231 F N -2.169 117.760 119.950 -0.035 0.000 2.179 231 F HA 0.028 4.552 4.527 -0.006 0.000 0.292 231 F C 2.029 177.824 175.800 -0.008 0.000 1.089 231 F CA 0.121 58.107 58.000 -0.023 0.000 1.295 231 F CB -0.927 38.068 39.000 -0.007 0.000 1.041 231 F HN -0.199 nan 8.300 nan 0.000 0.487 232 V N 1.500 120.806 119.914 -1.014 0.000 2.469 232 V HA -0.299 3.817 4.120 -0.007 0.000 0.251 232 V C 2.553 178.493 176.094 -0.258 0.000 1.064 232 V CA 2.475 64.335 62.300 -0.735 0.000 1.066 232 V CB -0.621 30.721 31.823 -0.801 0.000 0.667 232 V HN 0.674 nan 8.190 nan 0.000 0.461 233 E N -0.757 119.340 120.200 -0.170 0.000 2.049 233 E HA -0.260 4.086 4.350 -0.007 0.000 0.198 233 E C 2.266 178.826 176.600 -0.066 0.000 1.007 233 E CA 1.957 58.308 56.400 -0.083 0.000 0.809 233 E CB -0.280 29.392 29.700 -0.047 0.000 0.749 233 E HN 0.578 nan 8.360 nan 0.000 0.450 234 S N -0.814 114.859 115.700 -0.045 0.000 2.486 234 S HA 0.207 4.672 4.470 -0.007 0.000 0.220 234 S C 0.886 175.473 174.600 -0.022 0.000 1.011 234 S CA 0.359 58.547 58.200 -0.021 0.000 0.921 234 S CB 0.141 63.344 63.200 0.006 0.000 0.785 234 S HN 0.404 nan 8.310 nan 0.000 0.517 235 A N 2.140 124.946 122.820 -0.024 0.000 3.125 235 A HA 0.298 4.614 4.320 -0.007 0.000 0.272 235 A C 0.532 178.070 177.584 -0.075 0.000 1.976 235 A CA -0.034 52.002 52.037 -0.001 0.000 1.502 235 A CB -0.906 18.130 19.000 0.059 0.000 0.959 235 A HN 0.286 nan 8.150 nan 0.000 0.608 236 S N 0.171 115.812 115.700 -0.098 0.000 2.885 236 S HA 0.231 4.696 4.470 -0.007 0.000 0.334 236 S C 0.247 174.634 174.600 -0.354 0.000 1.224 236 S CA 0.355 58.414 58.200 -0.235 0.000 1.080 236 S CB -0.176 62.933 63.200 -0.152 0.000 0.801 236 S HN 0.541 nan 8.310 nan 0.000 0.510 237 V N 4.132 123.705 119.914 -0.570 0.000 3.188 237 V HA 0.660 4.775 4.120 -0.007 0.000 0.305 237 V C -0.715 174.951 176.094 -0.713 0.000 1.232 237 V CA -0.846 61.178 62.300 -0.461 0.000 1.043 237 V CB 1.994 33.764 31.823 -0.088 0.000 1.068 237 V HN 0.756 nan 8.190 nan 0.000 0.439 238 F N 0.702 120.731 119.950 0.132 0.000 2.900 238 F HA 0.876 5.398 4.527 -0.008 0.000 0.375 238 F C -0.077 175.794 175.800 0.118 0.000 1.258 238 F CA -0.941 57.124 58.000 0.108 0.000 1.094 238 F CB 1.461 40.505 39.000 0.073 0.000 1.505 238 F HN 0.363 nan 8.300 nan 0.000 0.510 239 K N -0.796 119.779 120.400 0.291 0.000 2.556 239 K HA 0.622 4.938 4.320 -0.007 0.000 0.274 239 K C -2.044 174.591 176.600 0.058 0.000 0.966 239 K CA -0.543 55.811 56.287 0.112 0.000 0.865 239 K CB 2.131 34.692 32.500 0.101 0.000 1.444 239 K HN 0.305 nan 8.250 nan 0.000 0.433 240 V N 4.685 124.585 119.914 -0.024 0.000 2.322 240 V HA 0.292 4.407 4.120 -0.007 0.000 0.258 240 V C -2.188 173.912 176.094 0.009 0.000 1.074 240 V CA -1.869 60.424 62.300 -0.011 0.000 0.909 240 V CB 0.655 32.455 31.823 -0.038 0.000 1.090 240 V HN 0.670 nan 8.190 nan 0.000 0.486 241 P HA -0.072 nan 4.420 nan 0.000 0.253 241 P C 0.190 177.597 177.300 0.177 0.000 1.159 241 P CA 0.608 63.767 63.100 0.099 0.000 0.779 241 P CB -0.368 31.370 31.700 0.063 0.000 0.745 242 F N 1.326 121.266 119.950 -0.017 0.000 2.576 242 F HA -0.246 4.276 4.527 -0.007 0.000 0.316 242 F C 0.108 175.891 175.800 -0.029 0.000 1.063 242 F CA 0.276 58.266 58.000 -0.017 0.000 1.093 242 F CB -1.001 37.996 39.000 -0.005 0.000 1.399 242 F HN 0.309 nan 8.300 nan 0.000 0.819 243 S N 3.385 118.975 115.700 -0.184 0.000 2.406 243 S HA 0.803 5.269 4.470 -0.007 0.000 0.224 243 S C -0.761 173.509 174.600 -0.552 0.000 1.426 243 S CA -0.624 57.368 58.200 -0.347 0.000 1.179 243 S CB 1.025 64.183 63.200 -0.070 0.000 1.042 243 S HN 0.382 nan 8.310 nan 0.000 0.479 244 L N 2.867 123.516 121.223 -0.957 0.000 2.472 244 L HA 0.665 5.000 4.340 -0.007 0.000 0.260 244 L C -1.440 174.914 176.870 -0.860 0.000 0.963 244 L CA -0.624 53.834 54.840 -0.636 0.000 0.829 244 L CB 1.771 43.696 42.059 -0.224 0.000 1.348 244 L HN 0.639 nan 8.230 nan 0.000 0.408 245 Y N 0.891 121.261 120.300 0.117 0.000 2.534 245 Y HA 0.890 5.435 4.550 -0.008 0.000 0.345 245 Y C -0.645 175.350 175.900 0.158 0.000 1.031 245 Y CA -1.409 56.779 58.100 0.147 0.000 1.022 245 Y CB 2.228 40.802 38.460 0.190 0.000 1.292 245 Y HN 0.208 nan 8.280 nan 0.000 0.459 246 V N 0.526 120.634 119.914 0.324 0.000 2.932 246 V HA 0.851 4.967 4.120 -0.007 0.000 0.307 246 V C -0.519 175.736 176.094 0.269 0.000 1.147 246 V CA -0.610 61.848 62.300 0.263 0.000 0.951 246 V CB 1.670 33.634 31.823 0.235 0.000 1.031 246 V HN 0.957 nan 8.190 nan 0.000 0.426 247 T N 0.656 115.337 114.554 0.210 0.000 2.665 247 T HA 0.460 4.806 4.350 -0.007 0.000 0.303 247 T C -0.413 174.369 174.700 0.136 0.000 1.334 247 T CA 0.122 62.339 62.100 0.195 0.000 1.011 247 T CB 1.785 70.725 68.868 0.121 0.000 1.573 247 T HN 0.921 nan 8.240 nan 0.000 0.492 248 T N 1.511 116.135 114.554 0.117 0.000 2.939 248 T HA 0.099 4.445 4.350 -0.007 0.000 0.319 248 T C 1.529 176.254 174.700 0.041 0.000 1.082 248 T CA -0.234 61.911 62.100 0.076 0.000 1.133 248 T CB 0.005 68.912 68.868 0.065 0.000 1.019 248 T HN 0.746 nan 8.240 nan 0.000 0.548 249 c N 1.746 120.361 118.600 0.026 0.000 2.485 249 c HA 0.204 4.769 4.570 -0.007 0.000 0.277 249 c C 2.377 176.463 174.090 -0.007 0.000 1.376 249 c CA 0.044 56.373 56.329 -0.001 0.000 1.759 249 c CB -1.163 41.347 42.510 -0.000 0.000 1.970 249 c HN 1.070 nan 8.230 nan 0.000 0.509 250 G N 1.039 109.844 108.800 0.008 0.000 3.530 250 G HA2 0.165 4.121 3.960 -0.007 0.000 0.269 250 G HA3 0.165 4.121 3.960 -0.007 0.000 0.269 250 G C -0.042 174.864 174.900 0.011 0.000 1.314 250 G CA -0.092 45.012 45.100 0.007 0.000 1.441 250 G HN 0.608 nan 8.290 nan 0.000 0.595 254 K N 1.494 121.921 120.400 0.046 0.000 2.362 254 K HA 0.042 4.358 4.320 -0.007 0.000 0.202 254 K C 0.442 177.089 176.600 0.078 0.000 1.045 254 K CA 0.733 57.055 56.287 0.060 0.000 0.936 254 K CB -0.410 32.128 32.500 0.064 0.000 0.747 254 K HN 0.402 nan 8.250 nan 0.000 0.467 255 L N 3.218 124.488 121.223 0.078 0.000 2.367 255 L HA 0.147 4.482 4.340 -0.007 0.000 0.275 255 L C -1.840 175.094 176.870 0.105 0.000 1.129 255 L CA -1.889 53.015 54.840 0.108 0.000 0.839 255 L CB 0.249 42.358 42.059 0.083 0.000 1.133 255 L HN -0.018 nan 8.230 nan 0.000 0.453 256 P HA 0.246 nan 4.420 nan 0.000 0.280 256 P C -0.885 176.504 177.300 0.148 0.000 1.272 256 P CA -0.551 62.600 63.100 0.086 0.000 0.819 256 P CB 1.037 32.743 31.700 0.009 0.000 1.122 257 T N 1.490 116.124 114.554 0.133 0.000 2.799 257 T HA 0.272 4.618 4.350 -0.007 0.000 0.286 257 T C 0.223 175.023 174.700 0.167 0.000 0.973 257 T CA -0.358 61.845 62.100 0.172 0.000 1.035 257 T CB 0.091 69.047 68.868 0.146 0.000 0.932 257 T HN 0.126 nan 8.240 nan 0.000 0.469 258 L N 3.663 124.960 121.223 0.123 0.000 2.565 258 L HA 0.196 4.531 4.340 -0.007 0.000 0.275 258 L C 0.714 177.807 176.870 0.372 0.000 1.137 258 L CA 0.472 55.459 54.840 0.245 0.000 0.915 258 L CB -0.415 41.726 42.059 0.136 0.000 1.232 258 L HN 0.641 nan 8.230 nan 0.000 0.473 259 E N 3.037 123.395 120.200 0.264 0.000 2.109 259 E HA 0.217 4.563 4.350 -0.007 0.000 0.278 259 E C -1.371 175.210 176.600 -0.031 0.000 0.954 259 E CA -0.437 56.039 56.400 0.127 0.000 0.779 259 E CB 0.527 30.248 29.700 0.035 0.000 1.093 259 E HN 0.389 nan 8.360 nan 0.000 0.401 260 Y N 4.842 125.152 120.300 0.017 0.000 2.854 260 Y HA 0.238 4.783 4.550 -0.009 0.000 0.330 260 Y C -0.011 175.813 175.900 -0.127 0.000 1.037 260 Y CA -0.899 57.171 58.100 -0.051 0.000 1.263 260 Y CB 0.554 39.037 38.460 0.038 0.000 1.120 260 Y HN 0.347 nan 8.280 nan 0.000 0.532 261 R N 0.943 121.397 120.500 -0.077 0.000 2.486 261 R HA 0.821 5.156 4.340 -0.007 0.000 0.286 261 R C -0.540 175.673 176.300 -0.144 0.000 0.999 261 R CA -0.706 55.305 56.100 -0.148 0.000 0.993 261 R CB 1.726 31.945 30.300 -0.135 0.000 1.084 261 R HN 0.506 nan 8.270 nan 0.000 0.487 262 S N 0.009 115.599 115.700 -0.183 0.000 2.570 262 S HA 0.338 4.804 4.470 -0.007 0.000 0.270 262 S C -2.403 172.123 174.600 -0.124 0.000 1.149 262 S CA -1.206 56.914 58.200 -0.134 0.000 0.837 262 S CB 2.147 65.271 63.200 -0.126 0.000 1.124 262 S HN 0.497 nan 8.310 nan 0.000 0.465 263 P HA 0.002 nan 4.420 nan 0.000 0.234 263 P C 0.232 177.496 177.300 -0.060 0.000 1.162 263 P CA 0.798 63.861 63.100 -0.061 0.000 0.759 263 P CB -0.345 31.334 31.700 -0.036 0.000 0.813 264 N N -0.344 118.307 118.700 -0.082 0.000 2.765 264 N HA 0.086 4.822 4.740 -0.007 0.000 0.230 264 N C 0.447 175.882 175.510 -0.125 0.000 1.022 264 N CA 0.076 53.084 53.050 -0.070 0.000 1.106 264 N CB 0.493 38.965 38.487 -0.026 0.000 1.527 264 N HN 0.030 nan 8.380 nan 0.000 0.507 265 K N 1.207 121.462 120.400 -0.243 0.000 2.535 265 K HA 0.312 4.628 4.320 -0.007 0.000 0.251 265 K C -1.594 174.543 176.600 -0.772 0.000 0.942 265 K CA -0.333 55.733 56.287 -0.369 0.000 0.798 265 K CB 3.069 35.409 32.500 -0.266 0.000 1.267 265 K HN -0.164 nan 8.250 nan 0.000 0.434 266 V N 4.602 124.170 119.914 -0.577 0.000 2.686 266 V HA 0.304 4.420 4.120 -0.007 0.000 0.295 266 V C -1.278 174.426 176.094 -0.651 0.000 1.055 266 V CA 0.227 62.180 62.300 -0.578 0.000 1.050 266 V CB 0.339 32.013 31.823 -0.248 0.000 0.984 266 V HN 0.615 nan 8.190 nan 0.000 0.482 267 Y N 3.565 123.803 120.300 -0.103 0.000 2.326 267 Y HA 0.535 5.078 4.550 -0.011 0.000 0.331 267 Y C 0.499 176.404 175.900 0.008 0.000 0.962 267 Y CA -0.967 56.979 58.100 -0.257 0.000 1.167 267 Y CB 1.669 39.775 38.460 -0.589 0.000 1.148 267 Y HN 0.681 nan 8.280 nan 0.000 0.463 268 T N 1.272 115.998 114.554 0.287 0.000 2.823 268 T HA 0.764 5.109 4.350 -0.007 0.000 0.279 268 T C -0.967 173.960 174.700 0.378 0.000 0.998 268 T CA -0.773 61.512 62.100 0.309 0.000 0.994 268 T CB 1.172 70.168 68.868 0.212 0.000 0.960 268 T HN 0.282 nan 8.240 nan 0.000 0.448 269 L N 3.306 124.727 121.223 0.330 0.000 2.325 269 L HA 0.468 4.804 4.340 -0.007 0.000 0.281 269 L C 0.197 177.258 176.870 0.319 0.000 1.004 269 L CA -0.512 54.507 54.840 0.297 0.000 0.823 269 L CB 1.638 43.862 42.059 0.275 0.000 1.236 269 L HN 0.687 nan 8.230 nan 0.000 0.415 270 E N 4.364 124.725 120.200 0.269 0.000 2.343 270 E HA 0.216 4.562 4.350 -0.007 0.000 0.269 270 E C -1.735 174.998 176.600 0.222 0.000 1.047 270 E CA -1.903 54.628 56.400 0.217 0.000 0.874 270 E CB 0.506 30.262 29.700 0.093 0.000 1.033 270 E HN 0.272 nan 8.360 nan 0.000 0.409 271 P HA -0.233 nan 4.420 nan 0.000 0.218 271 P C 1.175 178.156 177.300 -0.532 0.000 1.154 271 P CA 1.600 64.384 63.100 -0.527 0.000 0.872 271 P CB 0.265 31.846 31.700 -0.200 0.000 0.790 272 K N -0.533 119.744 120.400 -0.205 0.000 2.519 272 K HA -0.134 4.182 4.320 -0.007 0.000 0.196 272 K C 1.650 178.179 176.600 -0.118 0.000 1.041 272 K CA 1.237 57.438 56.287 -0.144 0.000 0.954 272 K CB -0.064 32.395 32.500 -0.069 0.000 0.774 272 K HN 0.311 nan 8.250 nan 0.000 0.480 273 Q N -1.235 118.511 119.800 -0.089 0.000 2.378 273 Q HA -0.014 4.322 4.340 -0.007 0.000 0.229 273 Q C 0.050 176.107 176.000 0.096 0.000 0.882 273 Q CA 0.196 56.013 55.803 0.024 0.000 0.936 273 Q CB 0.478 29.273 28.738 0.096 0.000 1.092 273 Q HN 0.363 nan 8.270 nan 0.000 0.535 274 Y N -1.580 118.730 120.300 0.016 0.000 2.736 274 Y HA 0.608 5.154 4.550 -0.007 0.000 0.293 274 Y C -0.813 175.106 175.900 0.031 0.000 1.062 274 Y CA -1.045 57.070 58.100 0.024 0.000 1.247 274 Y CB 0.170 38.635 38.460 0.008 0.000 1.200 274 Y HN -0.194 nan 8.280 nan 0.000 0.552 275 L N 1.525 122.681 121.223 -0.111 0.000 2.408 275 L HA 0.530 4.866 4.340 -0.007 0.000 0.268 275 L C -0.907 175.953 176.870 -0.017 0.000 0.986 275 L CA -1.157 53.635 54.840 -0.080 0.000 0.820 275 L CB 2.480 44.423 42.059 -0.193 0.000 1.303 275 L HN 0.210 nan 8.230 nan 0.000 0.411 276 E N 3.966 124.180 120.200 0.023 0.000 2.246 276 E HA 0.443 4.789 4.350 -0.007 0.000 0.266 276 E C -2.427 174.189 176.600 0.025 0.000 0.880 276 E CA -1.841 54.572 56.400 0.021 0.000 0.762 276 E CB 2.112 31.833 29.700 0.034 0.000 1.180 276 E HN 0.282 nan 8.360 nan 0.000 0.416 277 P HA -0.130 nan 4.420 nan 0.000 0.278 277 P C 0.935 178.248 177.300 0.022 0.000 1.270 277 P CA -0.072 63.037 63.100 0.016 0.000 0.800 277 P CB 0.566 32.270 31.700 0.007 0.000 1.142 278 E N -0.620 119.588 120.200 0.013 0.000 2.984 278 E HA -0.386 3.960 4.350 -0.007 0.000 0.204 278 E C -0.112 176.492 176.600 0.006 0.000 0.887 278 E CA 2.491 58.896 56.400 0.008 0.000 1.571 278 E CB -0.978 28.726 29.700 0.007 0.000 1.568 278 E HN 0.424 nan 8.360 nan 0.000 0.437 279 S N -3.720 111.983 115.700 0.005 0.000 2.756 279 S HA 0.424 4.890 4.470 -0.007 0.000 0.295 279 S C -0.375 174.231 174.600 0.010 0.000 0.945 279 S CA 0.332 58.537 58.200 0.008 0.000 0.838 279 S CB 0.773 63.979 63.200 0.010 0.000 1.042 279 S HN 0.614 nan 8.310 nan 0.000 0.467 280 A N 3.217 126.046 122.820 0.014 0.000 2.123 280 A HA 0.482 4.797 4.320 -0.007 0.000 0.214 280 A C 0.413 178.014 177.584 0.028 0.000 1.152 280 A CA 0.568 52.616 52.037 0.019 0.000 0.728 280 A CB -0.162 18.849 19.000 0.019 0.000 0.814 280 A HN 0.676 nan 8.150 nan 0.000 0.464 281 L N -0.430 120.811 121.223 0.029 0.000 2.362 281 L HA 0.474 4.810 4.340 -0.007 0.000 0.275 281 L C -1.173 175.725 176.870 0.046 0.000 0.998 281 L CA -0.561 54.305 54.840 0.044 0.000 0.820 281 L CB 2.189 44.274 42.059 0.043 0.000 1.270 281 L HN 0.156 nan 8.230 nan 0.000 0.415 282 c N 3.669 122.306 118.600 0.062 0.000 2.802 282 c HA 0.625 5.190 4.570 -0.007 0.000 0.307 282 c C -0.238 173.908 174.090 0.093 0.000 1.222 282 c CA -0.847 55.516 56.329 0.057 0.000 1.580 282 c CB 2.266 44.792 42.510 0.026 0.000 2.119 282 c HN 0.691 nan 8.230 nan 0.000 0.479 283 M N 3.177 122.836 119.600 0.098 0.000 2.167 283 M HA 0.419 4.894 4.480 -0.007 0.000 0.333 283 M C -0.939 175.461 176.300 0.166 0.000 1.030 283 M CA -0.464 54.924 55.300 0.147 0.000 0.963 283 M CB 1.365 34.046 32.600 0.134 0.000 1.589 283 M HN 0.491 nan 8.290 nan 0.000 0.431 284 L N 3.620 124.980 121.223 0.228 0.000 2.473 284 L HA 0.104 4.440 4.340 -0.007 0.000 0.268 284 L C 1.112 178.138 176.870 0.261 0.000 1.215 284 L CA 0.350 55.344 54.840 0.257 0.000 0.823 284 L CB -0.033 42.201 42.059 0.292 0.000 1.099 284 L HN 0.573 nan 8.230 nan 0.000 0.483 285 N N 2.273 121.129 118.700 0.260 0.000 2.546 285 N HA 0.330 5.065 4.740 -0.007 0.000 0.286 285 N C -0.963 174.658 175.510 0.185 0.000 1.259 285 N CA 0.119 53.295 53.050 0.209 0.000 0.939 285 N CB 0.199 38.798 38.487 0.187 0.000 1.243 285 N HN 0.408 nan 8.380 nan 0.000 0.511 286 I N 0.099 120.787 120.570 0.197 0.000 2.447 286 I HA 0.351 4.516 4.170 -0.007 0.000 0.287 286 I C -0.490 175.767 176.117 0.232 0.000 1.023 286 I CA -1.032 60.368 61.300 0.167 0.000 1.083 286 I CB 2.381 40.394 38.000 0.022 0.000 1.245 286 I HN -0.305 nan 8.210 nan 0.000 0.434 287 V N 8.115 128.142 119.914 0.189 0.000 2.680 287 V HA 0.672 4.787 4.120 -0.007 0.000 0.309 287 V C -2.441 173.652 176.094 -0.001 0.000 1.052 287 V CA -2.211 60.085 62.300 -0.006 0.000 0.908 287 V CB 2.886 34.786 31.823 0.129 0.000 1.001 287 V HN 0.527 nan 8.190 nan 0.000 0.431 288 P HA 0.522 nan 4.420 nan 0.000 0.286 288 P C -1.150 176.064 177.300 -0.143 0.000 1.269 288 P CA -0.101 62.853 63.100 -0.245 0.000 0.787 288 P CB 0.925 32.153 31.700 -0.786 0.000 0.920 289 I N 2.464 122.990 120.570 -0.074 0.000 2.685 289 I HA 0.185 4.351 4.170 -0.007 0.000 0.289 289 I C -0.752 175.316 176.117 -0.083 0.000 1.292 289 I CA -0.517 60.742 61.300 -0.069 0.000 1.050 289 I CB 2.821 40.796 38.000 -0.041 0.000 1.301 289 I HN 0.117 nan 8.210 nan 0.000 0.425 290 D N 7.484 127.844 120.400 -0.067 0.000 2.485 290 D HA 0.217 4.853 4.640 -0.007 0.000 0.221 290 D C 0.912 177.185 176.300 -0.044 0.000 1.112 290 D CA -0.404 53.557 54.000 -0.064 0.000 0.911 290 D CB 1.945 42.717 40.800 -0.046 0.000 1.019 290 D HN 0.288 nan 8.370 nan 0.000 0.516 291 L N 1.326 122.522 121.223 -0.045 0.000 2.201 291 L HA 0.001 4.336 4.340 -0.007 0.000 0.212 291 L C 1.084 177.942 176.870 -0.019 0.000 1.105 291 L CA 1.493 56.319 54.840 -0.024 0.000 0.775 291 L CB -0.535 41.514 42.059 -0.016 0.000 0.913 291 L HN 0.496 nan 8.230 nan 0.000 0.440 297 N N 1.922 120.632 118.700 0.018 0.000 2.699 297 N HA -0.160 4.576 4.740 -0.007 0.000 0.256 297 N C -1.220 174.355 175.510 0.107 0.000 0.993 297 N CA 1.725 54.820 53.050 0.075 0.000 0.759 297 N CB -0.950 37.608 38.487 0.117 0.000 0.906 297 N HN 0.611 nan 8.380 nan 0.000 0.541 298 T N 1.065 115.610 114.554 -0.016 0.000 2.756 298 T HA 0.515 4.861 4.350 -0.007 0.000 0.290 298 T C 0.326 174.983 174.700 -0.071 0.000 0.985 298 T CA -0.459 61.661 62.100 0.034 0.000 0.955 298 T CB 0.481 69.347 68.868 -0.003 0.000 0.930 298 T HN 0.034 nan 8.240 nan 0.000 0.451 299 F N 1.759 121.685 119.950 -0.039 0.000 2.380 299 F HA 0.696 5.219 4.527 -0.007 0.000 0.321 299 F C 0.323 176.140 175.800 0.027 0.000 1.103 299 F CA -1.139 56.860 58.000 -0.001 0.000 1.067 299 F CB 0.965 39.969 39.000 0.006 0.000 1.265 299 F HN 0.171 nan 8.300 nan 0.000 0.517 300 V N 2.565 122.615 119.914 0.227 0.000 2.760 300 V HA 0.430 4.546 4.120 -0.007 0.000 0.309 300 V C -0.715 175.434 176.094 0.092 0.000 1.077 300 V CA -0.913 61.463 62.300 0.126 0.000 0.910 300 V CB 2.165 34.039 31.823 0.085 0.000 1.008 300 V HN 0.480 nan 8.190 nan 0.000 0.424 301 L N 3.906 125.118 121.223 -0.018 0.000 2.294 301 L HA 0.788 5.124 4.340 -0.007 0.000 0.283 301 L C 0.738 177.597 176.870 -0.018 0.000 1.015 301 L CA -0.074 54.700 54.840 -0.110 0.000 0.831 301 L CB 1.362 43.099 42.059 -0.536 0.000 1.217 301 L HN 0.831 nan 8.230 nan 0.000 0.420 302 G N 1.004 109.843 108.800 0.064 0.000 3.039 302 G HA2 0.133 4.088 3.960 -0.007 0.000 0.159 302 G HA3 0.133 4.088 3.960 -0.007 0.000 0.159 302 G C 0.274 175.240 174.900 0.109 0.000 1.284 302 G CA -0.130 45.011 45.100 0.070 0.000 0.996 302 G HN 0.502 nan 8.290 nan 0.000 0.592 303 D N 0.626 121.070 120.400 0.074 0.000 2.106 303 D HA -0.100 4.535 4.640 -0.007 0.000 0.191 303 D C 0.025 176.375 176.300 0.084 0.000 0.997 303 D CA 1.819 55.857 54.000 0.062 0.000 0.834 303 D CB -0.688 40.129 40.800 0.029 0.000 0.956 303 D HN 0.086 nan 8.370 nan 0.000 0.448 304 P HA -0.189 nan 4.420 nan 0.000 0.217 304 P C 1.643 179.008 177.300 0.109 0.000 1.148 304 P CA 1.019 64.177 63.100 0.097 0.000 0.834 304 P CB -0.303 31.475 31.700 0.131 0.000 0.783 305 F N 0.300 120.274 119.950 0.040 0.000 2.074 305 F HA -0.050 4.479 4.527 0.003 0.000 0.293 305 F C 2.489 178.332 175.800 0.071 0.000 1.116 305 F CA 1.498 59.533 58.000 0.057 0.000 1.212 305 F CB -0.770 38.219 39.000 -0.018 0.000 0.998 305 F HN -0.317 nan 8.300 nan 0.000 0.471 306 M N -0.133 119.650 119.600 0.304 0.000 2.435 306 M HA -0.180 4.296 4.480 -0.007 0.000 0.262 306 M C 1.814 178.088 176.300 -0.043 0.000 1.065 306 M CA 1.372 56.748 55.300 0.127 0.000 1.076 306 M CB -0.276 32.373 32.600 0.082 0.000 1.403 306 M HN 0.004 nan 8.290 nan 0.000 0.454 307 R N -0.533 119.936 120.500 -0.052 0.000 2.276 307 R HA -0.023 4.313 4.340 -0.007 0.000 0.203 307 R C 2.049 178.254 176.300 -0.158 0.000 1.017 307 R CA 0.785 56.823 56.100 -0.103 0.000 1.010 307 R CB 0.125 30.392 30.300 -0.057 0.000 0.900 307 R HN 0.317 nan 8.270 nan 0.000 0.469 308 K N -0.991 119.282 120.400 -0.212 0.000 2.353 308 K HA 0.083 4.399 4.320 -0.007 0.000 0.206 308 K C -0.511 175.822 176.600 -0.444 0.000 1.191 308 K CA 0.064 56.135 56.287 -0.361 0.000 0.897 308 K CB 0.444 32.641 32.500 -0.505 0.000 1.283 308 K HN -0.081 nan 8.250 nan 0.000 0.477 309 Y N 1.105 121.205 120.300 -0.333 0.000 2.365 309 Y HA 0.179 4.732 4.550 0.005 0.000 0.340 309 Y C -0.201 175.669 175.900 -0.048 0.000 1.016 309 Y CA -0.863 57.124 58.100 -0.188 0.000 1.196 309 Y CB 0.443 38.698 38.460 -0.340 0.000 1.167 309 Y HN 0.034 nan 8.280 nan 0.000 0.509 310 F N 4.225 124.181 119.950 0.010 0.000 2.504 310 F HA 0.247 4.768 4.527 -0.009 0.000 0.369 310 F C 0.054 175.774 175.800 -0.134 0.000 1.082 310 F CA -0.197 57.790 58.000 -0.021 0.000 1.216 310 F CB 0.403 39.464 39.000 0.103 0.000 1.108 310 F HN 0.401 nan 8.300 nan 0.000 0.554 311 T N 5.962 119.941 114.554 -0.959 0.000 2.823 311 T HA 0.668 5.014 4.350 -0.007 0.000 0.279 311 T C -0.698 173.213 174.700 -1.315 0.000 0.998 311 T CA -0.740 60.717 62.100 -1.072 0.000 0.994 311 T CB 1.655 70.012 68.868 -0.850 0.000 0.960 311 T HN 0.409 nan 8.240 nan 0.000 0.448 312 V N 2.484 121.655 119.914 -1.239 0.000 2.789 312 V HA 0.515 4.631 4.120 -0.007 0.000 0.311 312 V C -1.606 173.795 176.094 -1.155 0.000 1.073 312 V CA -1.130 60.614 62.300 -0.927 0.000 0.921 312 V CB 1.681 33.290 31.823 -0.357 0.000 1.009 312 V HN 0.880 nan 8.190 nan 0.000 0.426 313 Y N 1.242 121.006 120.300 -0.894 0.000 2.332 313 Y HA 0.571 5.117 4.550 -0.007 0.000 0.326 313 Y C -0.347 175.204 175.900 -0.582 0.000 0.978 313 Y CA -0.847 56.535 58.100 -1.197 0.000 1.205 313 Y CB 1.620 38.509 38.460 -2.618 0.000 1.131 313 Y HN 0.617 nan 8.280 nan 0.000 0.462 314 D N 2.279 122.693 120.400 0.023 0.000 2.460 314 D HA 0.194 4.830 4.640 -0.007 0.000 0.232 314 D C 0.048 176.647 176.300 0.497 0.000 1.079 314 D CA -0.370 53.778 54.000 0.246 0.000 0.864 314 D CB 0.449 41.281 40.800 0.053 0.000 1.048 314 D HN 0.470 nan 8.370 nan 0.000 0.523 315 Y N 1.358 121.984 120.300 0.543 0.000 2.200 315 Y HA -0.128 4.418 4.550 -0.007 0.000 0.290 315 Y C 1.887 177.888 175.900 0.168 0.000 1.137 315 Y CA 0.882 59.198 58.100 0.360 0.000 1.163 315 Y CB 0.143 38.654 38.460 0.085 0.000 0.988 315 Y HN 0.375 nan 8.280 nan 0.000 0.518 316 D N -0.451 120.122 120.400 0.287 0.000 2.263 316 D HA -0.121 4.515 4.640 -0.007 0.000 0.208 316 D C 0.964 177.312 176.300 0.079 0.000 0.971 316 D CA 1.107 55.190 54.000 0.139 0.000 0.867 316 D CB -0.199 40.667 40.800 0.110 0.000 0.929 316 D HN 0.375 nan 8.370 nan 0.000 0.492 317 N N -1.254 117.499 118.700 0.088 0.000 2.171 317 N HA 0.038 4.773 4.740 -0.007 0.000 0.212 317 N C -0.388 175.215 175.510 0.156 0.000 1.184 317 N CA -0.113 52.962 53.050 0.042 0.000 0.888 317 N CB 0.136 38.555 38.487 -0.113 0.000 1.038 317 N HN 0.185 nan 8.380 nan 0.000 0.517 318 H N -0.827 118.370 119.070 0.213 0.000 2.820 318 H HA -0.161 4.390 4.556 -0.008 0.000 0.295 318 H C -0.599 174.821 175.328 0.153 0.000 1.187 318 H CA 1.007 57.163 56.048 0.180 0.000 1.144 318 H CB -1.361 28.430 29.762 0.047 0.000 1.354 318 H HN 0.249 nan 8.280 nan 0.000 0.395 319 T N -2.098 112.620 114.554 0.273 0.000 2.932 319 T HA 0.723 5.068 4.350 -0.007 0.000 0.289 319 T C 0.142 174.990 174.700 0.247 0.000 1.039 319 T CA -0.633 61.570 62.100 0.171 0.000 1.024 319 T CB 2.873 71.629 68.868 -0.186 0.000 1.090 319 T HN 0.077 nan 8.240 nan 0.000 0.496 320 V N 0.249 120.333 119.914 0.284 0.000 2.656 320 V HA 0.763 4.879 4.120 -0.007 0.000 0.307 320 V C 0.819 176.887 176.094 -0.043 0.000 1.051 320 V CA -1.131 61.170 62.300 0.003 0.000 0.893 320 V CB 1.631 33.381 31.823 -0.122 0.000 0.999 320 V HN 1.264 nan 8.190 nan 0.000 0.426 321 G N 2.182 110.696 108.800 -0.477 0.000 2.406 321 G HA2 0.538 4.494 3.960 -0.007 0.000 0.251 321 G HA3 0.538 4.494 3.960 -0.007 0.000 0.251 321 G C -1.197 173.159 174.900 -0.906 0.000 1.271 321 G CA 0.129 44.902 45.100 -0.544 0.000 0.859 321 G HN 0.444 nan 8.290 nan 0.000 0.540 322 F N 1.229 121.026 119.950 -0.255 0.000 2.831 322 F HA 0.622 5.143 4.527 -0.011 0.000 0.346 322 F C 0.288 176.093 175.800 0.008 0.000 1.224 322 F CA -0.398 57.494 58.000 -0.180 0.000 1.048 322 F CB 1.921 40.694 39.000 -0.380 0.000 1.339 322 F HN 0.809 nan 8.300 nan 0.000 0.514 323 A N 2.039 125.042 122.820 0.305 0.000 2.568 323 A HA 0.830 5.145 4.320 -0.007 0.000 0.291 323 A C -1.743 176.052 177.584 0.351 0.000 1.159 323 A CA -0.704 51.537 52.037 0.340 0.000 0.679 323 A CB 1.141 20.277 19.000 0.228 0.000 1.285 323 A HN 0.603 nan 8.150 nan 0.000 0.428 324 L N -0.095 121.270 121.223 0.236 0.000 2.540 324 L HA 0.768 5.103 4.340 -0.007 0.000 0.215 324 L C 0.541 177.493 176.870 0.137 0.000 1.204 324 L CA 0.661 55.531 54.840 0.050 0.000 0.841 324 L CB 0.916 42.976 42.059 0.002 0.000 1.420 324 L HN 1.209 nan 8.230 nan 0.000 0.519 325 A N 0.392 123.247 122.820 0.058 0.000 2.413 325 A HA 0.614 4.930 4.320 -0.007 0.000 0.307 325 A C -0.818 176.867 177.584 0.168 0.000 1.087 325 A CA -0.864 51.269 52.037 0.160 0.000 0.750 325 A CB 1.130 20.153 19.000 0.038 0.000 1.296 325 A HN 0.514 nan 8.150 nan 0.000 0.423 326 K N 0.000 120.590 120.400 0.316 0.000 2.780 326 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 326 K CA 0.000 56.397 56.287 0.183 0.000 0.838 326 K CB 0.000 32.546 32.500 0.077 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543