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 3csv_1_A DATA FIRST_RESID 3 DATA SEQUENCE SREDEIRDFL ATHGYADWNR TPXXXXXXXX RYQRLRSPTG AKAVLXDWSP DATA SEQUENCE EEGGDTQPFV DLAQYLRNLD ISAPEIYAEE HARGLLLIED LGDALFTEVI DATA SEQUENCE NNDPAQEXPL YRAAVDLLIH LHDAQTPELA RLDPETLSEX TRLAFSEYRY DATA SEQUENCE AILGDAAEDN RKRFEHRFAQ ILSAQLEGDX VFVHRDFHAQ NLLWLPEREG DATA SEQUENCE LARVGVIDFQ DAKLGHRAYD LVSLLQDARR DVPAQVEAQX IDHYIQATGV DATA SEQUENCE DESHFRSAYA VIAVQRNXRI LGIFARLSQR FGKRHYIEFV PRVWAHFERG DATA SEQUENCE LAHPALASAA EEILNALPAP APEVLERLRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.608 174.600 0.013 0.000 1.055 3 S CA 0.000 58.208 58.200 0.013 0.000 1.107 3 S CB 0.000 63.209 63.200 0.016 0.000 0.593 4 R N 0.923 121.428 120.500 0.009 0.000 2.115 4 R HA 0.126 4.466 4.340 -0.001 0.000 0.226 4 R C 1.934 178.242 176.300 0.014 0.000 1.100 4 R CA 2.173 58.275 56.100 0.004 0.000 0.980 4 R CB -0.896 29.401 30.300 -0.006 0.000 0.875 4 R HN 0.782 nan 8.270 nan 0.000 0.445 5 E N 0.681 120.893 120.200 0.020 0.000 2.077 5 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 5 E C 1.190 177.816 176.600 0.043 0.000 0.989 5 E CA 1.912 58.331 56.400 0.032 0.000 0.800 5 E CB -0.363 29.355 29.700 0.030 0.000 0.746 5 E HN 0.313 nan 8.360 nan 0.000 0.452 6 D N 0.336 120.759 120.400 0.037 0.000 2.117 6 D HA -0.151 4.488 4.640 -0.001 0.000 0.197 6 D C 1.771 178.104 176.300 0.056 0.000 0.987 6 D CA 1.113 55.139 54.000 0.043 0.000 0.829 6 D CB -0.159 40.662 40.800 0.034 0.000 0.961 6 D HN 0.410 nan 8.370 nan 0.000 0.460 7 E N 0.060 120.289 120.200 0.048 0.000 2.077 7 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 7 E C 2.385 179.046 176.600 0.102 0.000 0.989 7 E CA 0.469 56.904 56.400 0.059 0.000 0.800 7 E CB -0.044 29.670 29.700 0.023 0.000 0.746 7 E HN 0.308 nan 8.360 nan 0.000 0.452 8 I N 0.645 121.266 120.570 0.085 0.000 2.179 8 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 8 I C 2.712 178.941 176.117 0.187 0.000 1.088 8 I CA 1.029 62.411 61.300 0.136 0.000 1.357 8 I CB -0.197 37.853 38.000 0.083 0.000 1.051 8 I HN -0.082 nan 8.210 nan 0.000 0.409 9 R N -0.191 120.384 120.500 0.125 0.000 2.120 9 R HA -0.184 4.155 4.340 -0.001 0.000 0.234 9 R C 1.870 178.237 176.300 0.111 0.000 1.123 9 R CA 1.515 57.681 56.100 0.110 0.000 0.975 9 R CB -1.193 29.155 30.300 0.080 0.000 0.866 9 R HN 0.551 nan 8.270 nan 0.000 0.446 10 D N -0.235 120.237 120.400 0.120 0.000 2.117 10 D HA -0.097 4.542 4.640 -0.001 0.000 0.198 10 D C 1.649 178.046 176.300 0.161 0.000 0.982 10 D CA 1.086 55.153 54.000 0.112 0.000 0.828 10 D CB -0.305 40.554 40.800 0.099 0.000 0.967 10 D HN 0.285 nan 8.370 nan 0.000 0.464 11 F N 1.059 121.052 119.950 0.072 0.000 2.095 11 F HA -0.131 4.396 4.527 -0.001 0.000 0.298 11 F C 2.014 177.935 175.800 0.202 0.000 1.104 11 F CA 1.407 59.487 58.000 0.134 0.000 1.232 11 F CB -0.512 38.520 39.000 0.052 0.000 0.987 11 F HN -0.014 nan 8.300 nan 0.000 0.475 12 L N 0.051 121.240 121.223 -0.057 0.000 2.017 12 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 12 L C 2.860 179.722 176.870 -0.012 0.000 1.073 12 L CA 1.271 56.037 54.840 -0.124 0.000 0.745 12 L CB -1.341 40.732 42.059 0.024 0.000 0.894 12 L HN 0.294 nan 8.230 nan 0.000 0.432 13 A N -0.313 122.520 122.820 0.021 0.000 1.877 13 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 13 A C 2.357 179.915 177.584 -0.044 0.000 1.186 13 A CA 2.369 54.410 52.037 0.007 0.000 0.620 13 A CB -1.045 17.968 19.000 0.021 0.000 0.822 13 A HN 0.389 nan 8.150 nan 0.000 0.443 14 T N -0.498 114.014 114.554 -0.071 0.000 2.737 14 T HA -0.198 4.151 4.350 -0.001 0.000 0.269 14 T C 1.324 175.825 174.700 -0.331 0.000 1.040 14 T CA 2.196 64.175 62.100 -0.202 0.000 1.142 14 T CB -0.421 68.300 68.868 -0.245 0.000 0.861 14 T HN 0.760 nan 8.240 nan 0.000 0.456 15 H N -0.679 118.304 119.070 -0.145 0.000 2.549 15 H HA 0.445 5.000 4.556 -0.001 0.000 0.279 15 H C 1.445 176.696 175.328 -0.128 0.000 1.018 15 H CA 0.220 56.200 56.048 -0.114 0.000 1.175 15 H CB 0.268 29.920 29.762 -0.184 0.000 1.485 15 H HN 0.420 nan 8.280 nan 0.000 0.543 16 G N 0.158 108.898 108.800 -0.101 0.000 2.130 16 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.216 16 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.216 16 G C -0.087 174.539 174.900 -0.456 0.000 0.999 16 G CA -0.087 44.854 45.100 -0.265 0.000 0.686 16 G HN 0.492 nan 8.290 nan 0.000 0.515 17 Y N -0.628 119.566 120.300 -0.177 0.000 2.706 17 Y HA 0.542 5.091 4.550 -0.001 0.000 0.255 17 Y C 2.217 178.122 175.900 0.009 0.000 1.163 17 Y CA 0.515 58.451 58.100 -0.272 0.000 1.174 17 Y CB 0.271 38.356 38.460 -0.626 0.000 1.200 17 Y HN 0.337 nan 8.280 nan 0.000 0.544 18 A N 0.487 123.389 122.820 0.137 0.000 1.940 18 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 18 A C 1.788 179.483 177.584 0.186 0.000 1.176 18 A CA 2.213 54.329 52.037 0.133 0.000 0.631 18 A CB -0.435 18.608 19.000 0.071 0.000 0.814 18 A HN 0.505 nan 8.150 nan 0.000 0.446 19 D N -2.351 118.190 120.400 0.234 0.000 2.349 19 D HA -0.001 4.638 4.640 -0.001 0.000 0.224 19 D C -0.078 176.374 176.300 0.253 0.000 1.029 19 D CA -0.251 53.866 54.000 0.195 0.000 0.879 19 D CB -0.422 40.445 40.800 0.112 0.000 0.906 19 D HN 0.475 nan 8.370 nan 0.000 0.528 20 W N 1.280 122.625 121.300 0.075 0.000 2.261 20 W HA 0.407 5.066 4.660 -0.001 0.000 0.323 20 W C 0.173 176.733 176.519 0.069 0.000 1.243 20 W CA -0.607 56.791 57.345 0.089 0.000 1.210 20 W CB 0.285 29.835 29.460 0.150 0.000 1.149 20 W HN -0.215 nan 8.180 nan 0.000 0.562 21 N N 0.667 119.505 118.700 0.229 0.000 2.319 21 N HA 0.725 5.465 4.740 -0.001 0.000 0.305 21 N C -0.207 175.390 175.510 0.145 0.000 1.103 21 N CA -1.062 52.074 53.050 0.143 0.000 0.815 21 N CB 0.932 39.459 38.487 0.068 0.000 1.288 21 N HN 0.415 nan 8.380 nan 0.000 0.493 22 R N -0.067 120.502 120.500 0.116 0.000 2.389 22 R HA 0.395 4.734 4.340 -0.001 0.000 0.295 22 R C 0.195 176.538 176.300 0.071 0.000 1.075 22 R CA -0.446 55.712 56.100 0.097 0.000 1.005 22 R CB -0.421 29.926 30.300 0.078 0.000 0.987 22 R HN 0.745 nan 8.270 nan 0.000 0.452 23 T N 1.294 115.889 114.554 0.068 0.000 3.331 23 T HA 0.460 4.809 4.350 -0.001 0.000 0.381 23 T C -1.938 172.789 174.700 0.045 0.000 1.656 23 T CA -1.339 60.791 62.100 0.049 0.000 1.453 23 T CB 0.795 69.689 68.868 0.044 0.000 1.066 23 T HN 0.638 nan 8.240 nan 0.000 0.655 34 Y N 1.668 121.932 120.300 -0.061 0.000 2.713 34 Y HA 0.635 5.184 4.550 -0.001 0.000 0.276 34 Y C -0.526 175.366 175.900 -0.014 0.000 1.047 34 Y CA -0.522 57.550 58.100 -0.047 0.000 1.215 34 Y CB -0.325 38.117 38.460 -0.030 0.000 1.134 34 Y HN 0.487 nan 8.280 nan 0.000 0.577 35 Q N 2.077 121.870 119.800 -0.012 0.000 2.279 35 Q HA 0.392 4.731 4.340 -0.001 0.000 0.256 35 Q C 0.029 176.054 176.000 0.040 0.000 0.937 35 Q CA -0.688 55.124 55.803 0.016 0.000 0.933 35 Q CB 2.124 30.871 28.738 0.016 0.000 1.189 35 Q HN 0.709 nan 8.270 nan 0.000 0.417 36 R N 3.061 123.595 120.500 0.057 0.000 2.401 36 R HA 0.259 4.598 4.340 -0.001 0.000 0.299 36 R C -0.945 175.425 176.300 0.116 0.000 1.064 36 R CA 0.110 56.260 56.100 0.084 0.000 1.000 36 R CB 0.329 30.673 30.300 0.074 0.000 0.973 36 R HN 0.554 nan 8.270 nan 0.000 0.438 37 L N 4.609 125.939 121.223 0.178 0.000 2.362 37 L HA 0.623 4.963 4.340 -0.001 0.000 0.271 37 L C -0.195 176.880 176.870 0.342 0.000 1.002 37 L CA -1.173 53.831 54.840 0.273 0.000 0.818 37 L CB 1.924 44.188 42.059 0.341 0.000 1.298 37 L HN 0.538 nan 8.230 nan 0.000 0.420 38 R N 1.137 121.771 120.500 0.223 0.000 2.628 38 R HA 0.397 4.737 4.340 -0.001 0.000 0.288 38 R C -0.444 175.596 176.300 -0.432 0.000 0.980 38 R CA -0.619 55.451 56.100 -0.049 0.000 0.891 38 R CB 2.197 32.464 30.300 -0.054 0.000 1.188 38 R HN 0.797 nan 8.270 nan 0.000 0.450 39 S N 1.915 116.898 115.700 -1.196 0.000 2.608 39 S HA 0.215 4.685 4.470 -0.001 0.000 0.261 39 S C -1.531 172.695 174.600 -0.623 0.000 1.314 39 S CA -0.765 56.525 58.200 -1.517 0.000 0.992 39 S CB 0.801 62.962 63.200 -1.732 0.000 0.935 39 S HN 0.306 nan 8.310 nan 0.000 0.564 40 P HA -0.006 nan 4.420 nan 0.000 0.221 40 P C 1.042 178.228 177.300 -0.190 0.000 1.145 40 P CA 1.356 64.320 63.100 -0.227 0.000 0.795 40 P CB -0.252 31.356 31.700 -0.152 0.000 0.775 41 T N -6.206 108.212 114.554 -0.227 0.000 3.134 41 T HA 0.476 4.826 4.350 -0.001 0.000 0.260 41 T C 1.308 175.913 174.700 -0.159 0.000 1.027 41 T CA 0.218 62.224 62.100 -0.156 0.000 0.913 41 T CB -0.377 68.420 68.868 -0.120 0.000 1.046 41 T HN 0.201 nan 8.240 nan 0.000 0.553 42 G N 1.138 109.806 108.800 -0.220 0.000 2.175 42 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.244 42 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.244 42 G C 0.395 175.203 174.900 -0.154 0.000 0.982 42 G CA -0.214 44.788 45.100 -0.163 0.000 0.641 42 G HN 1.183 nan 8.290 nan 0.000 0.527 43 A N -0.019 122.660 122.820 -0.236 0.000 2.520 43 A HA 0.537 4.857 4.320 -0.001 0.000 0.235 43 A C 0.619 178.162 177.584 -0.069 0.000 1.065 43 A CA 0.902 52.863 52.037 -0.127 0.000 0.764 43 A CB 0.280 19.224 19.000 -0.093 0.000 1.002 43 A HN 0.513 nan 8.150 nan 0.000 0.502 44 K N 0.378 120.918 120.400 0.234 0.000 2.259 44 K HA 0.735 5.054 4.320 -0.001 0.000 0.249 44 K C -0.442 176.488 176.600 0.550 0.000 0.942 44 K CA -0.219 56.270 56.287 0.336 0.000 0.816 44 K CB 2.324 34.950 32.500 0.211 0.000 1.155 44 K HN 0.954 nan 8.250 nan 0.000 0.428 45 A N 1.195 124.314 122.820 0.497 0.000 2.581 45 A HA 0.677 4.997 4.320 -0.001 0.000 0.290 45 A C -1.681 176.016 177.584 0.190 0.000 1.119 45 A CA -0.667 51.581 52.037 0.352 0.000 0.670 45 A CB 1.584 20.715 19.000 0.219 0.000 1.280 45 A HN 0.326 nan 8.150 nan 0.000 0.425 46 V N 1.027 120.986 119.914 0.074 0.000 2.577 46 V HA 0.500 4.620 4.120 -0.001 0.000 0.303 46 V C -0.340 175.732 176.094 -0.037 0.000 1.042 46 V CA -0.357 61.958 62.300 0.025 0.000 0.872 46 V CB 1.305 33.134 31.823 0.010 0.000 0.998 46 V HN 0.974 nan 8.190 nan 0.000 0.423 50 W N 3.154 124.368 121.300 -0.143 0.000 2.423 50 W HA 0.625 5.285 4.660 -0.001 0.000 0.286 50 W C 0.052 176.517 176.519 -0.090 0.000 1.001 50 W CA -0.674 56.606 57.345 -0.108 0.000 1.643 50 W CB 0.219 29.609 29.460 -0.117 0.000 1.593 50 W HN 0.428 nan 8.180 nan 0.000 0.403 51 S N 3.341 118.996 115.700 -0.075 0.000 2.572 51 S HA 0.338 4.807 4.470 -0.001 0.000 0.279 51 S C -0.489 174.086 174.600 -0.042 0.000 1.341 51 S CA -0.069 58.094 58.200 -0.062 0.000 1.043 51 S CB 1.521 64.692 63.200 -0.049 0.000 0.887 51 S HN 0.320 nan 8.310 nan 0.000 0.516 52 P HA 0.029 nan 4.420 nan 0.000 0.214 52 P C 1.648 178.939 177.300 -0.016 0.000 1.162 52 P CA 1.968 65.056 63.100 -0.020 0.000 0.879 52 P CB -0.358 31.334 31.700 -0.013 0.000 0.786 53 E N 0.149 120.340 120.200 -0.015 0.000 2.208 53 E HA -0.307 4.043 4.350 -0.001 0.000 0.202 53 E C 1.971 178.565 176.600 -0.011 0.000 1.014 53 E CA 2.279 58.672 56.400 -0.011 0.000 0.819 53 E CB -1.998 27.696 29.700 -0.010 0.000 0.735 53 E HN 0.497 nan 8.360 nan 0.000 0.469 54 E N -1.185 119.005 120.200 -0.016 0.000 2.358 54 E HA 0.345 4.695 4.350 -0.001 0.000 0.195 54 E C 2.035 178.627 176.600 -0.014 0.000 1.010 54 E CA 1.252 57.643 56.400 -0.015 0.000 0.856 54 E CB -0.464 29.223 29.700 -0.022 0.000 0.795 54 E HN 1.656 nan 8.360 nan 0.000 0.504 55 G N -1.468 107.323 108.800 -0.015 0.000 2.163 55 G HA2 0.009 3.969 3.960 -0.001 0.000 0.213 55 G HA3 0.009 3.969 3.960 -0.001 0.000 0.213 55 G C 0.769 175.658 174.900 -0.018 0.000 0.991 55 G CA 0.287 45.379 45.100 -0.013 0.000 0.653 55 G HN 1.285 nan 8.290 nan 0.000 0.518 56 G N -0.557 108.228 108.800 -0.025 0.000 2.507 56 G HA2 0.525 4.484 3.960 -0.001 0.000 0.271 56 G HA3 0.525 4.484 3.960 -0.001 0.000 0.271 56 G C -1.011 173.876 174.900 -0.023 0.000 1.189 56 G CA 0.465 45.547 45.100 -0.030 0.000 0.859 56 G HN 0.343 nan 8.290 nan 0.000 0.542 57 D N -0.800 119.591 120.400 -0.016 0.000 2.855 57 D HA 0.287 4.926 4.640 -0.001 0.000 0.241 57 D C 1.221 177.535 176.300 0.023 0.000 1.277 57 D CA -0.318 53.683 54.000 0.001 0.000 0.918 57 D CB 1.520 42.317 40.800 -0.006 0.000 1.462 57 D HN 0.309 nan 8.370 nan 0.000 0.559 58 T N 0.823 115.415 114.554 0.063 0.000 3.113 58 T HA -0.072 4.278 4.350 -0.001 0.000 0.256 58 T C 1.425 176.242 174.700 0.195 0.000 1.131 58 T CA 0.632 62.801 62.100 0.115 0.000 1.074 58 T CB 0.282 69.227 68.868 0.127 0.000 0.944 58 T HN 0.235 nan 8.240 nan 0.000 0.516 59 Q N 2.258 122.102 119.800 0.074 0.000 2.083 59 Q HA 0.104 4.444 4.340 -0.001 0.000 0.198 59 Q C -0.700 175.345 176.000 0.075 0.000 0.969 59 Q CA 1.328 57.116 55.803 -0.024 0.000 0.838 59 Q CB -1.141 27.472 28.738 -0.209 0.000 0.900 59 Q HN 0.403 nan 8.270 nan 0.000 0.436 60 P HA -0.126 nan 4.420 nan 0.000 0.216 60 P C 0.777 178.187 177.300 0.182 0.000 1.150 60 P CA 0.976 64.132 63.100 0.093 0.000 0.837 60 P CB -0.207 31.524 31.700 0.053 0.000 0.786 61 F N 0.203 120.200 119.950 0.078 0.000 2.095 61 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 61 F C 2.043 177.985 175.800 0.237 0.000 1.104 61 F CA 1.446 59.526 58.000 0.133 0.000 1.232 61 F CB -0.890 38.116 39.000 0.010 0.000 0.987 61 F HN -0.302 nan 8.300 nan 0.000 0.475 62 V N 0.523 120.703 119.914 0.443 0.000 2.261 62 V HA -0.322 3.797 4.120 -0.001 0.000 0.246 62 V C 2.127 178.335 176.094 0.191 0.000 1.047 62 V CA 2.287 64.784 62.300 0.328 0.000 1.015 62 V CB -0.726 31.300 31.823 0.338 0.000 0.642 62 V HN 0.289 nan 8.190 nan 0.000 0.446 63 D N 0.077 120.570 120.400 0.155 0.000 2.104 63 D HA -0.139 4.501 4.640 -0.001 0.000 0.194 63 D C 2.084 178.457 176.300 0.122 0.000 0.994 63 D CA 1.379 55.447 54.000 0.113 0.000 0.830 63 D CB -0.269 40.577 40.800 0.076 0.000 0.959 63 D HN 0.354 nan 8.370 nan 0.000 0.452 64 L N 0.360 121.665 121.223 0.137 0.000 2.179 64 L HA 0.024 4.363 4.340 -0.001 0.000 0.208 64 L C 2.492 179.305 176.870 -0.096 0.000 1.096 64 L CA 0.706 55.633 54.840 0.144 0.000 0.779 64 L CB -0.333 41.907 42.059 0.302 0.000 0.922 64 L HN -0.051 nan 8.230 nan 0.000 0.443 65 A N -0.099 122.636 122.820 -0.142 0.000 1.902 65 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 65 A C 2.247 179.726 177.584 -0.174 0.000 1.181 65 A CA 1.536 53.363 52.037 -0.349 0.000 0.623 65 A CB -0.411 18.511 19.000 -0.130 0.000 0.818 65 A HN 0.456 nan 8.150 nan 0.000 0.443 66 Q N -1.968 117.812 119.800 -0.033 0.000 2.050 66 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 66 Q C 2.058 178.041 176.000 -0.028 0.000 0.980 66 Q CA 1.810 57.608 55.803 -0.007 0.000 0.840 66 Q CB -0.425 28.342 28.738 0.049 0.000 0.898 66 Q HN 0.835 nan 8.270 nan 0.000 0.424 67 Y N 1.367 121.605 120.300 -0.104 0.000 2.114 67 Y HA -0.262 4.288 4.550 -0.001 0.000 0.282 67 Y C 1.804 177.576 175.900 -0.213 0.000 1.165 67 Y CA 1.530 59.558 58.100 -0.120 0.000 1.148 67 Y CB -0.162 38.259 38.460 -0.064 0.000 0.972 67 Y HN 0.011 nan 8.280 nan 0.000 0.504 68 L N -0.329 120.750 121.223 -0.240 0.000 2.056 68 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 68 L C 2.637 179.324 176.870 -0.305 0.000 1.078 68 L CA 1.389 55.999 54.840 -0.384 0.000 0.749 68 L CB -0.495 41.286 42.059 -0.463 0.000 0.901 68 L HN 0.119 nan 8.230 nan 0.000 0.433 69 R N -0.013 120.345 120.500 -0.236 0.000 2.120 69 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 69 R C 1.943 178.156 176.300 -0.144 0.000 1.123 69 R CA 1.141 57.147 56.100 -0.157 0.000 0.975 69 R CB -0.328 29.907 30.300 -0.109 0.000 0.866 69 R HN 0.401 nan 8.270 nan 0.000 0.446 70 N N 0.733 119.324 118.700 -0.181 0.000 2.364 70 N HA -0.120 4.620 4.740 -0.001 0.000 0.183 70 N C 1.228 176.628 175.510 -0.184 0.000 1.022 70 N CA 0.997 53.946 53.050 -0.170 0.000 0.883 70 N CB 0.025 38.401 38.487 -0.186 0.000 0.965 70 N HN 0.263 nan 8.380 nan 0.000 0.438 71 L N 0.311 121.394 121.223 -0.233 0.000 2.628 71 L HA 0.106 4.445 4.340 -0.001 0.000 0.229 71 L C -0.275 176.620 176.870 0.042 0.000 1.137 71 L CA -0.035 54.731 54.840 -0.124 0.000 0.909 71 L CB -0.069 41.829 42.059 -0.270 0.000 1.137 71 L HN -0.074 nan 8.230 nan 0.000 0.470 72 D N 0.509 120.879 120.400 -0.050 0.000 2.870 72 D HA -0.172 4.467 4.640 -0.001 0.000 0.228 72 D C -0.021 176.237 176.300 -0.071 0.000 1.147 72 D CA 0.934 54.897 54.000 -0.062 0.000 0.757 72 D CB -1.250 39.505 40.800 -0.075 0.000 1.091 72 D HN 0.285 nan 8.370 nan 0.000 0.429 73 I N 0.493 121.018 120.570 -0.074 0.000 2.385 73 I HA 0.086 4.255 4.170 -0.001 0.000 0.294 73 I C 0.880 176.943 176.117 -0.090 0.000 0.988 73 I CA -0.369 60.888 61.300 -0.072 0.000 1.265 73 I CB 1.467 39.413 38.000 -0.090 0.000 1.388 73 I HN -0.241 nan 8.210 nan 0.000 0.480 74 S N 5.877 121.542 115.700 -0.058 0.000 4.183 74 S HA 0.319 4.789 4.470 -0.001 0.000 0.195 74 S C 0.437 175.013 174.600 -0.040 0.000 1.421 74 S CA -0.546 57.626 58.200 -0.046 0.000 0.920 74 S CB -0.375 62.807 63.200 -0.030 0.000 1.525 74 S HN 0.665 nan 8.310 nan 0.000 0.447 75 A N 3.156 125.909 122.820 -0.111 0.000 2.304 75 A HA 0.624 4.944 4.320 -0.001 0.000 0.271 75 A C -2.555 175.010 177.584 -0.033 0.000 1.091 75 A CA -1.754 50.205 52.037 -0.129 0.000 0.812 75 A CB -0.112 18.582 19.000 -0.510 0.000 1.056 75 A HN 0.273 nan 8.150 nan 0.000 0.489 76 P HA 0.196 nan 4.420 nan 0.000 0.271 76 P C -0.479 176.823 177.300 0.004 0.000 1.216 76 P CA -0.104 63.032 63.100 0.060 0.000 0.771 76 P CB 0.387 32.187 31.700 0.167 0.000 0.864 77 E N 1.864 122.021 120.200 -0.071 0.000 2.437 77 E HA 0.047 4.396 4.350 -0.001 0.000 0.263 77 E C 0.029 176.509 176.600 -0.200 0.000 1.030 77 E CA -0.033 56.311 56.400 -0.094 0.000 0.934 77 E CB 0.289 29.962 29.700 -0.045 0.000 0.943 77 E HN 0.318 nan 8.360 nan 0.000 0.444 78 I N 3.781 124.319 120.570 -0.054 0.000 2.304 78 I HA 0.003 4.173 4.170 -0.001 0.000 0.291 78 I C 0.290 176.430 176.117 0.038 0.000 1.018 78 I CA -0.059 61.222 61.300 -0.031 0.000 1.260 78 I CB -0.009 38.040 38.000 0.082 0.000 1.390 78 I HN 0.585 nan 8.210 nan 0.000 0.475 79 Y N 4.433 124.723 120.300 -0.017 0.000 2.397 79 Y HA 0.424 4.973 4.550 -0.001 0.000 0.292 79 Y C 1.226 177.076 175.900 -0.083 0.000 1.115 79 Y CA -0.385 57.687 58.100 -0.048 0.000 1.208 79 Y CB 0.119 38.494 38.460 -0.142 0.000 1.046 79 Y HN 0.633 nan 8.280 nan 0.000 0.552 80 A N 0.168 122.986 122.820 -0.002 0.000 2.604 80 A HA 0.669 4.988 4.320 -0.001 0.000 0.295 80 A C -1.189 176.357 177.584 -0.064 0.000 1.067 80 A CA -0.812 51.119 52.037 -0.177 0.000 0.683 80 A CB 1.384 20.035 19.000 -0.582 0.000 1.281 80 A HN 0.190 nan 8.150 nan 0.000 0.407 81 E N 0.310 120.448 120.200 -0.102 0.000 2.356 81 E HA 0.649 4.998 4.350 -0.001 0.000 0.275 81 E C -1.257 175.280 176.600 -0.104 0.000 0.904 81 E CA -0.796 55.516 56.400 -0.147 0.000 0.757 81 E CB 2.297 31.808 29.700 -0.314 0.000 1.232 81 E HN 0.356 nan 8.360 nan 0.000 0.442 82 E N 1.397 121.429 120.200 -0.279 0.000 2.923 82 E HA 0.187 4.536 4.350 -0.001 0.000 0.266 82 E C -0.427 176.034 176.600 -0.232 0.000 1.157 82 E CA -0.318 55.974 56.400 -0.179 0.000 0.795 82 E CB -0.031 29.555 29.700 -0.189 0.000 1.454 82 E HN 0.641 nan 8.360 nan 0.000 0.386 83 H N 2.159 121.216 119.070 -0.021 0.000 2.353 83 H HA -0.076 4.479 4.556 -0.001 0.000 0.300 83 H C 1.573 176.878 175.328 -0.038 0.000 1.090 83 H CA 1.785 57.815 56.048 -0.030 0.000 1.327 83 H CB -0.088 29.676 29.762 0.003 0.000 1.383 83 H HN 0.565 nan 8.280 nan 0.000 0.508 84 A N 1.196 124.072 122.820 0.094 0.000 1.933 84 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 84 A C 2.347 179.933 177.584 0.003 0.000 1.175 84 A CA 1.423 53.489 52.037 0.047 0.000 0.628 84 A CB -0.277 18.751 19.000 0.047 0.000 0.814 84 A HN 0.311 nan 8.150 nan 0.000 0.444 85 R N -1.550 118.929 120.500 -0.035 0.000 2.317 85 R HA 0.239 4.578 4.340 -0.001 0.000 0.208 85 R C 0.901 177.129 176.300 -0.120 0.000 0.914 85 R CA 0.455 56.513 56.100 -0.070 0.000 1.060 85 R CB 0.068 30.321 30.300 -0.077 0.000 1.015 85 R HN 0.656 nan 8.270 nan 0.000 0.498 86 G N 1.837 110.564 108.800 -0.123 0.000 2.289 86 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.280 86 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.280 86 G C -0.320 174.429 174.900 -0.251 0.000 1.089 86 G CA -0.066 44.951 45.100 -0.138 0.000 0.939 86 G HN 0.154 nan 8.290 nan 0.000 0.499 87 L N -0.703 120.270 121.223 -0.415 0.000 2.386 87 L HA 0.824 5.163 4.340 -0.001 0.000 0.271 87 L C 0.298 176.739 176.870 -0.714 0.000 0.993 87 L CA -1.076 53.359 54.840 -0.675 0.000 0.819 87 L CB 2.033 43.400 42.059 -1.154 0.000 1.294 87 L HN 0.119 nan 8.230 nan 0.000 0.414 88 L N 3.166 124.097 121.223 -0.486 0.000 2.393 88 L HA 0.591 4.931 4.340 -0.001 0.000 0.260 88 L C -1.317 175.505 176.870 -0.079 0.000 1.002 88 L CA -0.778 53.916 54.840 -0.243 0.000 0.818 88 L CB 2.738 44.657 42.059 -0.234 0.000 1.369 88 L HN 0.339 nan 8.230 nan 0.000 0.412 89 L N 3.463 124.708 121.223 0.036 0.000 2.333 89 L HA 0.684 5.023 4.340 -0.001 0.000 0.280 89 L C -0.518 176.259 176.870 -0.156 0.000 1.004 89 L CA -0.163 54.624 54.840 -0.088 0.000 0.820 89 L CB 1.468 43.356 42.059 -0.285 0.000 1.247 89 L HN 0.504 nan 8.230 nan 0.000 0.416 90 I N -0.099 120.339 120.570 -0.219 0.000 3.145 90 I HA 0.584 4.753 4.170 -0.001 0.000 0.313 90 I C -0.374 175.428 176.117 -0.525 0.000 1.122 90 I CA -0.976 60.098 61.300 -0.378 0.000 0.987 90 I CB 1.829 39.756 38.000 -0.122 0.000 1.236 90 I HN 0.613 nan 8.210 nan 0.000 0.453 91 E N 1.872 121.656 120.200 -0.694 0.000 2.413 91 E HA -0.070 4.279 4.350 -0.001 0.000 0.263 91 E C -0.923 175.661 176.600 -0.025 0.000 1.015 91 E CA -0.107 56.093 56.400 -0.332 0.000 0.916 91 E CB 0.589 30.174 29.700 -0.193 0.000 0.947 91 E HN 0.591 nan 8.360 nan 0.000 0.440 92 D N 4.644 125.106 120.400 0.104 0.000 2.313 92 D HA 0.084 4.723 4.640 -0.001 0.000 0.239 92 D C 0.348 176.710 176.300 0.102 0.000 1.142 92 D CA -0.131 53.937 54.000 0.112 0.000 0.847 92 D CB 0.834 41.726 40.800 0.153 0.000 1.082 92 D HN 0.488 nan 8.370 nan 0.000 0.480 93 L N 3.306 124.583 121.223 0.089 0.000 2.628 93 L HA 0.293 4.633 4.340 -0.001 0.000 0.229 93 L C 1.400 178.321 176.870 0.085 0.000 1.137 93 L CA 0.056 54.945 54.840 0.081 0.000 0.909 93 L CB -0.470 41.639 42.059 0.084 0.000 1.137 93 L HN 0.676 nan 8.230 nan 0.000 0.470 94 G N 0.478 109.331 108.800 0.088 0.000 2.587 94 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.212 94 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.212 94 G C -0.280 174.676 174.900 0.093 0.000 1.327 94 G CA -0.136 45.017 45.100 0.089 0.000 0.898 94 G HN 0.206 nan 8.290 nan 0.000 0.551 95 D N 0.347 120.806 120.400 0.098 0.000 2.520 95 D HA 0.357 4.997 4.640 -0.001 0.000 0.223 95 D C 1.319 177.689 176.300 0.118 0.000 1.186 95 D CA 0.644 54.702 54.000 0.096 0.000 0.821 95 D CB 0.795 41.642 40.800 0.079 0.000 1.072 95 D HN 0.869 nan 8.370 nan 0.000 0.518 96 A N 1.838 124.749 122.820 0.153 0.000 3.063 96 A HA 0.275 4.594 4.320 -0.001 0.000 0.263 96 A C 0.663 178.402 177.584 0.258 0.000 1.736 96 A CA -0.201 51.956 52.037 0.200 0.000 1.408 96 A CB -0.865 18.288 19.000 0.256 0.000 1.108 96 A HN 0.176 nan 8.150 nan 0.000 0.621 97 L N 0.797 122.138 121.223 0.197 0.000 2.525 97 L HA -0.003 4.336 4.340 -0.001 0.000 0.278 97 L C 1.262 178.311 176.870 0.297 0.000 1.218 97 L CA -0.412 54.555 54.840 0.212 0.000 0.878 97 L CB 0.087 42.224 42.059 0.130 0.000 1.127 97 L HN 0.577 nan 8.230 nan 0.000 0.492 98 F N 1.228 121.192 119.950 0.024 0.000 2.115 98 F HA -0.265 4.261 4.527 -0.002 0.000 0.300 98 F C 2.681 178.486 175.800 0.008 0.000 1.092 98 F CA 1.833 59.825 58.000 -0.013 0.000 1.245 98 F CB -1.221 37.731 39.000 -0.079 0.000 0.995 98 F HN 0.700 nan 8.300 nan 0.000 0.481 99 T N -2.381 112.306 114.554 0.223 0.000 2.746 99 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 99 T C 1.765 176.523 174.700 0.097 0.000 1.039 99 T CA 1.416 63.604 62.100 0.147 0.000 1.142 99 T CB -0.393 68.553 68.868 0.130 0.000 0.866 99 T HN 0.155 nan 8.240 nan 0.000 0.444 100 E N 1.066 121.323 120.200 0.095 0.000 2.077 100 E HA -0.039 4.310 4.350 -0.001 0.000 0.193 100 E C 2.600 179.222 176.600 0.037 0.000 0.989 100 E CA 0.846 57.285 56.400 0.066 0.000 0.800 100 E CB -0.748 28.997 29.700 0.075 0.000 0.746 100 E HN 0.453 nan 8.360 nan 0.000 0.452 101 V N 1.588 121.515 119.914 0.022 0.000 2.343 101 V HA -0.236 3.883 4.120 -0.001 0.000 0.247 101 V C 2.421 178.470 176.094 -0.074 0.000 1.051 101 V CA 1.533 63.800 62.300 -0.055 0.000 1.036 101 V CB -0.457 31.259 31.823 -0.179 0.000 0.654 101 V HN 0.180 nan 8.190 nan 0.000 0.451 102 I N 0.173 120.713 120.570 -0.050 0.000 2.353 102 I HA -0.134 4.035 4.170 -0.001 0.000 0.248 102 I C 2.327 178.438 176.117 -0.010 0.000 1.119 102 I CA 0.975 62.253 61.300 -0.036 0.000 1.417 102 I CB -0.516 37.493 38.000 0.016 0.000 1.078 102 I HN 0.309 nan 8.210 nan 0.000 0.421 103 N N 1.115 119.823 118.700 0.013 0.000 2.094 103 N HA -0.254 4.486 4.740 -0.001 0.000 0.191 103 N C 1.608 177.120 175.510 0.003 0.000 1.023 103 N CA 1.480 54.539 53.050 0.016 0.000 0.857 103 N CB -0.740 37.763 38.487 0.028 0.000 1.013 103 N HN 0.439 nan 8.380 nan 0.000 0.426 104 N N 0.204 118.903 118.700 -0.002 0.000 2.216 104 N HA -0.129 4.610 4.740 -0.001 0.000 0.183 104 N C -0.751 174.748 175.510 -0.018 0.000 1.017 104 N CA 0.882 53.928 53.050 -0.006 0.000 0.861 104 N CB 0.197 38.682 38.487 -0.003 0.000 0.986 104 N HN 0.075 nan 8.380 nan 0.000 0.428 105 D N -0.611 119.768 120.400 -0.034 0.000 2.336 105 D HA 0.307 4.947 4.640 -0.001 0.000 0.248 105 D C -2.196 174.069 176.300 -0.058 0.000 1.326 105 D CA -1.904 52.069 54.000 -0.045 0.000 0.973 105 D CB 1.733 42.500 40.800 -0.056 0.000 1.255 105 D HN -0.039 nan 8.370 nan 0.000 0.558 106 P HA -0.042 nan 4.420 nan 0.000 0.221 106 P C 1.057 178.320 177.300 -0.062 0.000 1.145 106 P CA 0.817 63.889 63.100 -0.047 0.000 0.795 106 P CB 0.287 31.967 31.700 -0.033 0.000 0.775 107 A N -0.532 122.251 122.820 -0.062 0.000 2.172 107 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 107 A C 1.924 179.451 177.584 -0.096 0.000 1.154 107 A CA 1.200 53.197 52.037 -0.067 0.000 0.701 107 A CB -0.782 18.185 19.000 -0.055 0.000 0.789 107 A HN 0.107 nan 8.150 nan 0.000 0.465 108 Q N -0.030 119.693 119.800 -0.128 0.000 2.425 108 Q HA 0.087 4.426 4.340 -0.001 0.000 0.204 108 Q C 0.796 176.679 176.000 -0.194 0.000 0.933 108 Q CA 0.194 55.874 55.803 -0.206 0.000 0.939 108 Q CB -0.126 28.440 28.738 -0.287 0.000 1.044 108 Q HN 0.890 nan 8.270 nan 0.000 0.513 112 L N -0.653 120.412 121.223 -0.264 0.000 2.056 112 L HA -0.079 4.261 4.340 -0.001 0.000 0.207 112 L C 2.440 179.322 176.870 0.020 0.000 1.078 112 L CA 1.447 56.016 54.840 -0.451 0.000 0.749 112 L CB -0.457 41.048 42.059 -0.922 0.000 0.901 112 L HN -0.009 nan 8.230 nan 0.000 0.433 113 Y N -0.176 120.134 120.300 0.017 0.000 2.263 113 Y HA -0.180 4.369 4.550 -0.002 0.000 0.292 113 Y C 2.811 178.826 175.900 0.193 0.000 1.130 113 Y CA 1.159 59.357 58.100 0.163 0.000 1.179 113 Y CB -0.346 38.188 38.460 0.124 0.000 0.998 113 Y HN 0.060 nan 8.280 nan 0.000 0.532 114 R N 0.190 120.845 120.500 0.258 0.000 2.081 114 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 114 R C 2.337 178.784 176.300 0.245 0.000 1.131 114 R CA 1.298 57.523 56.100 0.208 0.000 0.960 114 R CB -0.393 29.940 30.300 0.055 0.000 0.856 114 R HN 0.295 nan 8.270 nan 0.000 0.436 115 A N 0.634 123.595 122.820 0.236 0.000 1.902 115 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 115 A C 2.343 180.123 177.584 0.328 0.000 1.181 115 A CA 1.690 53.906 52.037 0.299 0.000 0.623 115 A CB -0.771 18.484 19.000 0.426 0.000 0.818 115 A HN 0.540 nan 8.150 nan 0.000 0.443 116 A N -0.667 122.371 122.820 0.363 0.000 1.930 116 A HA 0.030 4.350 4.320 -0.001 0.000 0.217 116 A C 2.201 180.002 177.584 0.362 0.000 1.175 116 A CA 1.726 53.985 52.037 0.370 0.000 0.627 116 A CB -0.810 18.340 19.000 0.250 0.000 0.815 116 A HN 0.386 nan 8.150 nan 0.000 0.443 117 V N 0.551 120.660 119.914 0.326 0.000 2.427 117 V HA -0.204 3.916 4.120 -0.001 0.000 0.248 117 V C 2.052 178.272 176.094 0.211 0.000 1.051 117 V CA 2.132 64.607 62.300 0.292 0.000 1.048 117 V CB -0.781 31.263 31.823 0.367 0.000 0.666 117 V HN 0.467 nan 8.190 nan 0.000 0.456 118 D N 0.014 120.554 120.400 0.233 0.000 2.144 118 D HA -0.168 4.472 4.640 -0.001 0.000 0.199 118 D C 2.036 178.401 176.300 0.108 0.000 0.984 118 D CA 1.149 55.246 54.000 0.162 0.000 0.834 118 D CB -0.230 40.684 40.800 0.190 0.000 0.955 118 D HN 0.412 nan 8.370 nan 0.000 0.465 119 L N 0.196 121.500 121.223 0.136 0.000 2.017 119 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 119 L C 2.214 179.081 176.870 -0.006 0.000 1.073 119 L CA 1.087 55.990 54.840 0.105 0.000 0.745 119 L CB -0.139 42.029 42.059 0.181 0.000 0.894 119 L HN 0.017 nan 8.230 nan 0.000 0.432 120 L N -0.408 120.752 121.223 -0.105 0.000 2.056 120 L HA -0.246 4.093 4.340 -0.001 0.000 0.207 120 L C 2.545 179.101 176.870 -0.523 0.000 1.078 120 L CA 1.389 55.986 54.840 -0.406 0.000 0.749 120 L CB -0.512 41.314 42.059 -0.389 0.000 0.901 120 L HN 0.288 nan 8.230 nan 0.000 0.433 121 I N -0.605 119.853 120.570 -0.186 0.000 2.118 121 I HA -0.387 3.782 4.170 -0.001 0.000 0.241 121 I C 2.687 178.744 176.117 -0.099 0.000 1.070 121 I CA 1.690 62.883 61.300 -0.180 0.000 1.327 121 I CB -0.430 37.456 38.000 -0.190 0.000 1.034 121 I HN 0.308 nan 8.210 nan 0.000 0.405 122 H N 0.797 119.791 119.070 -0.128 0.000 2.293 122 H HA -0.217 4.338 4.556 -0.002 0.000 0.300 122 H C 1.913 177.193 175.328 -0.080 0.000 1.082 122 H CA 1.896 57.889 56.048 -0.091 0.000 1.308 122 H CB -0.290 29.427 29.762 -0.076 0.000 1.375 122 H HN 0.172 nan 8.280 nan 0.000 0.495 123 L N 0.343 121.479 121.223 -0.145 0.000 2.043 123 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 123 L C 1.832 178.721 176.870 0.032 0.000 1.075 123 L CA 2.123 56.882 54.840 -0.135 0.000 0.752 123 L CB -0.894 41.122 42.059 -0.072 0.000 0.891 123 L HN 0.515 nan 8.230 nan 0.000 0.432 124 H N -2.302 116.754 119.070 -0.023 0.000 2.546 124 H HA -0.077 4.478 4.556 -0.001 0.000 0.277 124 H C 1.111 176.420 175.328 -0.033 0.000 1.004 124 H CA 0.574 56.633 56.048 0.017 0.000 1.231 124 H CB 0.237 30.051 29.762 0.087 0.000 1.382 124 H HN 0.424 nan 8.280 nan 0.000 0.580 125 D N 0.659 121.070 120.400 0.018 0.000 2.347 125 D HA 0.067 4.707 4.640 -0.001 0.000 0.213 125 D C 0.645 176.899 176.300 -0.076 0.000 0.985 125 D CA 0.042 54.013 54.000 -0.048 0.000 0.879 125 D CB 0.177 40.922 40.800 -0.092 0.000 0.919 125 D HN 0.315 nan 8.370 nan 0.000 0.526 126 A N 0.294 123.061 122.820 -0.088 0.000 2.351 126 A HA 0.285 4.605 4.320 -0.001 0.000 0.257 126 A C 0.241 177.837 177.584 0.020 0.000 1.087 126 A CA -0.490 51.496 52.037 -0.084 0.000 0.798 126 A CB 0.412 19.336 19.000 -0.128 0.000 1.033 126 A HN 0.088 nan 8.150 nan 0.000 0.488 127 Q N 1.445 121.258 119.800 0.022 0.000 2.300 127 Q HA 0.164 4.503 4.340 -0.001 0.000 0.280 127 Q C 0.602 176.713 176.000 0.184 0.000 1.033 127 Q CA 0.544 56.390 55.803 0.072 0.000 0.903 127 Q CB 0.426 29.195 28.738 0.050 0.000 1.195 127 Q HN 0.853 nan 8.270 nan 0.000 0.386 128 T N 0.392 115.028 114.554 0.137 0.000 2.913 128 T HA 0.627 4.976 4.350 -0.001 0.000 0.287 128 T C -2.028 172.703 174.700 0.051 0.000 1.008 128 T CA -1.507 60.670 62.100 0.129 0.000 1.067 128 T CB 1.084 69.981 68.868 0.048 0.000 0.996 128 T HN 0.309 nan 8.240 nan 0.000 0.513 129 P HA 0.357 nan 4.420 nan 0.000 0.279 129 P C -0.795 176.442 177.300 -0.105 0.000 1.276 129 P CA -0.753 62.271 63.100 -0.127 0.000 0.801 129 P CB 0.619 32.130 31.700 -0.315 0.000 1.127 130 E N 0.470 120.621 120.200 -0.083 0.000 1.963 130 E HA 0.325 4.675 4.350 -0.001 0.000 0.274 130 E C -0.450 176.088 176.600 -0.102 0.000 1.061 130 E CA -0.204 56.148 56.400 -0.079 0.000 0.847 130 E CB 0.032 29.700 29.700 -0.053 0.000 1.083 130 E HN 0.304 nan 8.360 nan 0.000 0.402 131 L N 1.203 122.346 121.223 -0.133 0.000 2.303 131 L HA 0.610 4.950 4.340 -0.001 0.000 0.266 131 L C 0.379 177.168 176.870 -0.135 0.000 1.011 131 L CA -1.292 53.457 54.840 -0.153 0.000 0.818 131 L CB 1.317 43.236 42.059 -0.234 0.000 1.326 131 L HN 0.389 nan 8.230 nan 0.000 0.435 132 A N 1.196 123.940 122.820 -0.126 0.000 2.531 132 A HA 0.289 4.608 4.320 -0.001 0.000 0.236 132 A C -0.091 177.412 177.584 -0.135 0.000 1.062 132 A CA 0.136 52.106 52.037 -0.112 0.000 0.760 132 A CB -0.064 18.878 19.000 -0.097 0.000 0.995 132 A HN 0.720 nan 8.150 nan 0.000 0.501 133 R N 1.241 121.670 120.500 -0.119 0.000 2.407 133 R HA 0.430 4.769 4.340 -0.001 0.000 0.303 133 R C -0.851 175.366 176.300 -0.139 0.000 0.981 133 R CA -0.510 55.510 56.100 -0.132 0.000 0.905 133 R CB 1.153 31.389 30.300 -0.106 0.000 1.099 133 R HN 0.652 nan 8.270 nan 0.000 0.459 134 L N 4.697 125.813 121.223 -0.179 0.000 2.423 134 L HA 0.091 4.431 4.340 -0.001 0.000 0.249 134 L C 0.421 177.203 176.870 -0.147 0.000 1.276 134 L CA -0.433 54.295 54.840 -0.187 0.000 1.199 134 L CB -0.751 41.121 42.059 -0.312 0.000 1.407 134 L HN 0.675 nan 8.230 nan 0.000 0.410 135 D N 0.655 120.986 120.400 -0.114 0.000 2.361 135 D HA 0.044 4.683 4.640 -0.001 0.000 0.239 135 D C -1.973 174.262 176.300 -0.108 0.000 1.200 135 D CA -1.452 52.487 54.000 -0.101 0.000 0.915 135 D CB 1.012 41.762 40.800 -0.083 0.000 1.170 135 D HN 0.018 nan 8.370 nan 0.000 0.444 136 P HA -0.184 nan 4.420 nan 0.000 0.215 136 P C 1.500 178.723 177.300 -0.129 0.000 1.157 136 P CA 3.012 66.017 63.100 -0.158 0.000 0.874 136 P CB -0.183 31.415 31.700 -0.170 0.000 0.790 137 E N -0.682 119.463 120.200 -0.091 0.000 2.051 137 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 137 E C 2.009 178.592 176.600 -0.028 0.000 0.991 137 E CA 2.257 58.624 56.400 -0.055 0.000 0.799 137 E CB -2.200 27.476 29.700 -0.040 0.000 0.748 137 E HN 0.268 nan 8.360 nan 0.000 0.449 138 T N 0.843 115.374 114.554 -0.037 0.000 2.746 138 T HA -0.041 4.308 4.350 -0.001 0.000 0.267 138 T C 2.165 176.866 174.700 0.002 0.000 1.039 138 T CA 1.266 63.353 62.100 -0.022 0.000 1.142 138 T CB -0.300 68.541 68.868 -0.046 0.000 0.866 138 T HN 0.336 nan 8.240 nan 0.000 0.444 139 L N 0.711 121.922 121.223 -0.020 0.000 2.046 139 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 139 L C 2.893 179.833 176.870 0.117 0.000 1.077 139 L CA 1.063 55.919 54.840 0.027 0.000 0.747 139 L CB -0.598 41.440 42.059 -0.035 0.000 0.896 139 L HN 0.274 nan 8.230 nan 0.000 0.432 140 S N -0.645 115.105 115.700 0.084 0.000 2.348 140 S HA -0.129 4.340 4.470 -0.001 0.000 0.221 140 S C 0.971 175.715 174.600 0.240 0.000 1.033 140 S CA 0.779 59.112 58.200 0.221 0.000 1.010 140 S CB -0.111 63.141 63.200 0.087 0.000 0.891 140 S HN 0.367 nan 8.310 nan 0.000 0.442 144 R N 0.996 121.617 120.500 0.202 0.000 2.189 144 R HA 0.249 4.589 4.340 -0.001 0.000 0.223 144 R C 2.031 178.456 176.300 0.207 0.000 1.092 144 R CA 1.032 57.286 56.100 0.258 0.000 0.989 144 R CB -0.498 29.907 30.300 0.175 0.000 0.876 144 R HN 0.487 nan 8.270 nan 0.000 0.457 145 L N 0.108 121.396 121.223 0.109 0.000 2.189 145 L HA -0.204 4.135 4.340 -0.001 0.000 0.214 145 L C 2.534 179.432 176.870 0.048 0.000 1.097 145 L CA 1.295 56.177 54.840 0.070 0.000 0.764 145 L CB -0.704 41.371 42.059 0.027 0.000 0.900 145 L HN 0.309 nan 8.230 nan 0.000 0.436 146 A N -0.222 122.572 122.820 -0.043 0.000 1.978 146 A HA -0.195 4.125 4.320 -0.001 0.000 0.220 146 A C 1.917 179.397 177.584 -0.174 0.000 1.170 146 A CA 1.641 53.553 52.037 -0.208 0.000 0.636 146 A CB -0.497 18.208 19.000 -0.492 0.000 0.810 146 A HN 0.339 nan 8.150 nan 0.000 0.448 147 F N 0.097 120.077 119.950 0.050 0.000 2.243 147 F HA -0.016 4.510 4.527 -0.001 0.000 0.287 147 F C 2.864 178.726 175.800 0.103 0.000 1.067 147 F CA 1.328 59.375 58.000 0.078 0.000 1.304 147 F CB -0.394 38.639 39.000 0.053 0.000 1.087 147 F HN 0.254 nan 8.300 nan 0.000 0.513 148 S N -0.937 114.922 115.700 0.266 0.000 2.461 148 S HA -0.023 4.446 4.470 -0.001 0.000 0.228 148 S C 1.469 176.150 174.600 0.136 0.000 1.005 148 S CA 0.904 59.187 58.200 0.138 0.000 0.942 148 S CB -0.106 63.131 63.200 0.061 0.000 0.776 148 S HN 0.289 nan 8.310 nan 0.000 0.514 149 E N -0.119 120.179 120.200 0.164 0.000 2.419 149 E HA 0.181 4.530 4.350 -0.001 0.000 0.197 149 E C 1.625 178.336 176.600 0.185 0.000 0.920 149 E CA 0.372 56.872 56.400 0.168 0.000 1.085 149 E CB -0.710 29.059 29.700 0.115 0.000 1.084 149 E HN 0.551 nan 8.360 nan 0.000 0.490 150 Y N 2.747 123.060 120.300 0.021 0.000 2.084 150 Y HA -0.099 4.451 4.550 -0.001 0.000 0.279 150 Y C 2.675 178.558 175.900 -0.028 0.000 1.119 150 Y CA 2.254 60.339 58.100 -0.025 0.000 1.101 150 Y CB -0.142 38.265 38.460 -0.088 0.000 0.989 150 Y HN -0.124 nan 8.280 nan 0.000 0.484 151 R N -0.979 119.535 120.500 0.022 0.000 2.096 151 R HA -0.288 4.051 4.340 -0.001 0.000 0.240 151 R C 2.348 178.626 176.300 -0.037 0.000 1.139 151 R CA 2.105 58.167 56.100 -0.064 0.000 0.952 151 R CB -1.005 29.333 30.300 0.064 0.000 0.854 151 R HN 0.580 nan 8.270 nan 0.000 0.436 152 Y N 0.558 120.847 120.300 -0.018 0.000 2.181 152 Y HA -0.180 4.369 4.550 -0.001 0.000 0.288 152 Y C 2.080 177.944 175.900 -0.061 0.000 1.146 152 Y CA 1.606 59.697 58.100 -0.015 0.000 1.164 152 Y CB -0.529 37.941 38.460 0.016 0.000 0.982 152 Y HN 0.196 nan 8.280 nan 0.000 0.515 153 A N -0.132 122.581 122.820 -0.179 0.000 2.019 153 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 153 A C 2.188 179.583 177.584 -0.315 0.000 1.164 153 A CA 1.960 53.845 52.037 -0.253 0.000 0.644 153 A CB -0.894 18.045 19.000 -0.101 0.000 0.805 153 A HN 0.598 nan 8.150 nan 0.000 0.449 154 I N -1.694 118.678 120.570 -0.329 0.000 2.556 154 I HA 0.015 4.184 4.170 -0.001 0.000 0.251 154 I C 1.804 177.768 176.117 -0.254 0.000 1.105 154 I CA 0.725 61.839 61.300 -0.310 0.000 1.436 154 I CB 0.006 37.761 38.000 -0.408 0.000 1.139 154 I HN 0.158 nan 8.210 nan 0.000 0.438 155 L N -0.118 120.965 121.223 -0.233 0.000 2.664 155 L HA 0.374 4.713 4.340 -0.001 0.000 0.233 155 L C 1.367 178.137 176.870 -0.167 0.000 1.113 155 L CA 0.526 55.270 54.840 -0.161 0.000 0.896 155 L CB 0.434 42.437 42.059 -0.092 0.000 1.163 155 L HN 0.473 nan 8.230 nan 0.000 0.497 156 G N 1.005 109.620 108.800 -0.308 0.000 2.157 156 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.248 156 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.248 156 G C -0.126 174.763 174.900 -0.019 0.000 0.979 156 G CA 0.401 45.285 45.100 -0.360 0.000 0.650 156 G HN 0.526 nan 8.290 nan 0.000 0.529 157 D N -1.930 118.541 120.400 0.118 0.000 2.599 157 D HA 0.619 5.258 4.640 -0.001 0.000 0.252 157 D C 0.488 176.961 176.300 0.287 0.000 1.232 157 D CA -0.173 53.992 54.000 0.275 0.000 0.819 157 D CB 1.211 42.096 40.800 0.142 0.000 1.401 157 D HN 0.676 nan 8.370 nan 0.000 0.429 158 A N 0.152 123.118 122.820 0.244 0.000 2.387 158 A HA 0.555 4.875 4.320 -0.001 0.000 0.234 158 A C 1.175 178.890 177.584 0.217 0.000 1.253 158 A CA 0.632 52.821 52.037 0.253 0.000 0.894 158 A CB -0.656 18.434 19.000 0.151 0.000 0.963 158 A HN 1.549 nan 8.150 nan 0.000 0.508 159 A N 0.351 123.268 122.820 0.161 0.000 2.466 159 A HA -0.268 4.051 4.320 -0.001 0.000 0.295 159 A C 1.103 178.631 177.584 -0.095 0.000 1.465 159 A CA 1.335 53.430 52.037 0.097 0.000 0.744 159 A CB -2.240 16.918 19.000 0.264 0.000 1.098 159 A HN 0.821 nan 8.150 nan 0.000 0.402 160 E N -0.426 119.728 120.200 -0.078 0.000 2.114 160 E HA -0.306 4.044 4.350 -0.001 0.000 0.199 160 E C 1.475 177.989 176.600 -0.143 0.000 1.008 160 E CA 1.979 58.302 56.400 -0.127 0.000 0.810 160 E CB -0.092 29.572 29.700 -0.060 0.000 0.739 160 E HN 0.831 nan 8.360 nan 0.000 0.456 161 D N -0.707 119.644 120.400 -0.083 0.000 2.123 161 D HA -0.095 4.544 4.640 -0.001 0.000 0.200 161 D C 1.642 177.910 176.300 -0.055 0.000 0.976 161 D CA 1.415 55.383 54.000 -0.054 0.000 0.831 161 D CB -0.039 40.751 40.800 -0.017 0.000 0.974 161 D HN 0.170 nan 8.370 nan 0.000 0.469 162 N N -0.116 118.554 118.700 -0.051 0.000 2.149 162 N HA -0.156 4.583 4.740 -0.001 0.000 0.188 162 N C 1.701 177.140 175.510 -0.119 0.000 1.019 162 N CA 0.729 53.781 53.050 0.002 0.000 0.857 162 N CB -0.073 38.490 38.487 0.126 0.000 0.997 162 N HN 0.039 nan 8.380 nan 0.000 0.426 163 R N 1.743 121.917 120.500 -0.542 0.000 2.066 163 R HA -0.039 4.300 4.340 -0.001 0.000 0.232 163 R C 1.406 177.609 176.300 -0.162 0.000 1.131 163 R CA 1.468 57.079 56.100 -0.814 0.000 0.955 163 R CB -0.167 29.408 30.300 -1.209 0.000 0.851 163 R HN 0.227 nan 8.270 nan 0.000 0.432 164 K N 0.084 120.412 120.400 -0.120 0.000 2.057 164 K HA -0.122 4.198 4.320 -0.001 0.000 0.207 164 K C 2.400 179.031 176.600 0.052 0.000 1.049 164 K CA 1.650 57.926 56.287 -0.019 0.000 0.931 164 K CB -0.106 32.369 32.500 -0.041 0.000 0.714 164 K HN 0.223 nan 8.250 nan 0.000 0.440 165 R N -0.213 120.324 120.500 0.061 0.000 2.075 165 R HA -0.097 4.242 4.340 -0.001 0.000 0.232 165 R C 2.236 178.647 176.300 0.185 0.000 1.126 165 R CA 1.314 57.483 56.100 0.115 0.000 0.963 165 R CB -0.349 30.013 30.300 0.102 0.000 0.858 165 R HN 0.176 nan 8.270 nan 0.000 0.435 166 F N 2.279 122.287 119.950 0.096 0.000 2.102 166 F HA -0.141 4.385 4.527 -0.001 0.000 0.298 166 F C 1.935 177.847 175.800 0.185 0.000 1.105 166 F CA 1.526 59.614 58.000 0.146 0.000 1.239 166 F CB -0.079 39.038 39.000 0.195 0.000 0.991 166 F HN -0.065 nan 8.300 nan 0.000 0.474 167 E N -1.036 119.234 120.200 0.118 0.000 2.118 167 E HA -0.316 4.034 4.350 -0.001 0.000 0.195 167 E C 2.051 178.644 176.600 -0.013 0.000 0.992 167 E CA 1.543 57.973 56.400 0.050 0.000 0.804 167 E CB -0.458 29.337 29.700 0.159 0.000 0.741 167 E HN 0.622 nan 8.360 nan 0.000 0.458 168 H N 0.434 119.474 119.070 -0.051 0.000 2.321 168 H HA -0.091 4.465 4.556 -0.001 0.000 0.300 168 H C 2.277 177.560 175.328 -0.076 0.000 1.087 168 H CA 2.192 58.210 56.048 -0.050 0.000 1.319 168 H CB 0.017 29.764 29.762 -0.025 0.000 1.379 168 H HN -0.150 nan 8.280 nan 0.000 0.501 169 R N -0.743 119.670 120.500 -0.145 0.000 2.075 169 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 169 R C 2.335 178.518 176.300 -0.195 0.000 1.126 169 R CA 1.436 57.427 56.100 -0.182 0.000 0.963 169 R CB -1.466 28.810 30.300 -0.040 0.000 0.858 169 R HN 0.531 nan 8.270 nan 0.000 0.435 170 F N 1.005 120.649 119.950 -0.510 0.000 2.186 170 F HA 0.179 4.705 4.527 -0.001 0.000 0.299 170 F C 2.384 178.002 175.800 -0.303 0.000 1.090 170 F CA 0.828 58.517 58.000 -0.519 0.000 1.307 170 F CB -0.944 37.463 39.000 -0.988 0.000 1.019 170 F HN 0.273 nan 8.300 nan 0.000 0.489 171 A N -0.062 122.585 122.820 -0.289 0.000 1.940 171 A HA -0.251 4.069 4.320 -0.001 0.000 0.219 171 A C 2.153 179.562 177.584 -0.293 0.000 1.176 171 A CA 1.908 53.770 52.037 -0.291 0.000 0.631 171 A CB -0.799 18.094 19.000 -0.179 0.000 0.814 171 A HN 0.575 nan 8.150 nan 0.000 0.446 172 Q N -0.631 118.998 119.800 -0.285 0.000 2.050 172 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 172 Q C 2.076 177.950 176.000 -0.209 0.000 0.980 172 Q CA 1.542 57.203 55.803 -0.236 0.000 0.840 172 Q CB -0.339 28.253 28.738 -0.243 0.000 0.898 172 Q HN 0.744 nan 8.270 nan 0.000 0.424 173 I N 0.689 121.126 120.570 -0.222 0.000 2.179 173 I HA -0.307 3.863 4.170 -0.001 0.000 0.242 173 I C 2.213 178.160 176.117 -0.284 0.000 1.088 173 I CA 1.118 62.301 61.300 -0.195 0.000 1.357 173 I CB -0.251 37.686 38.000 -0.104 0.000 1.051 173 I HN 0.183 nan 8.210 nan 0.000 0.409 174 L N -0.266 120.682 121.223 -0.458 0.000 2.017 174 L HA -0.244 4.095 4.340 -0.001 0.000 0.208 174 L C 2.755 179.458 176.870 -0.278 0.000 1.073 174 L CA 1.599 56.172 54.840 -0.445 0.000 0.745 174 L CB -0.596 41.131 42.059 -0.553 0.000 0.894 174 L HN 0.254 nan 8.230 nan 0.000 0.432 175 S N -0.435 115.123 115.700 -0.236 0.000 2.382 175 S HA -0.186 4.283 4.470 -0.001 0.000 0.228 175 S C 2.064 176.582 174.600 -0.136 0.000 1.027 175 S CA 1.265 59.366 58.200 -0.166 0.000 0.991 175 S CB -0.083 63.029 63.200 -0.148 0.000 0.823 175 S HN 0.440 nan 8.310 nan 0.000 0.469 176 A N 0.457 123.196 122.820 -0.135 0.000 1.968 176 A HA 0.027 4.346 4.320 -0.001 0.000 0.217 176 A C 2.190 179.717 177.584 -0.095 0.000 1.169 176 A CA 1.081 53.059 52.037 -0.098 0.000 0.638 176 A CB -0.315 18.639 19.000 -0.077 0.000 0.812 176 A HN 0.578 nan 8.150 nan 0.000 0.446 177 Q N -1.279 118.447 119.800 -0.125 0.000 2.391 177 Q HA 0.234 4.574 4.340 -0.001 0.000 0.211 177 Q C -0.662 175.249 176.000 -0.148 0.000 0.908 177 Q CA 0.232 55.964 55.803 -0.118 0.000 0.920 177 Q CB 0.178 28.832 28.738 -0.141 0.000 1.056 177 Q HN 0.427 nan 8.270 nan 0.000 0.523 178 L N 2.547 123.671 121.223 -0.164 0.000 2.264 178 L HA 0.245 4.584 4.340 -0.001 0.000 0.289 178 L C 0.209 177.073 176.870 -0.010 0.000 1.044 178 L CA -0.089 54.680 54.840 -0.118 0.000 0.807 178 L CB 1.040 43.005 42.059 -0.157 0.000 1.192 178 L HN 0.136 nan 8.230 nan 0.000 0.425 179 E N 1.901 122.148 120.200 0.079 0.000 2.459 179 E HA 0.897 5.246 4.350 -0.001 0.000 0.275 179 E C -0.343 176.276 176.600 0.031 0.000 0.987 179 E CA -1.009 55.396 56.400 0.009 0.000 0.828 179 E CB 1.665 31.311 29.700 -0.090 0.000 1.428 179 E HN 0.661 nan 8.360 nan 0.000 0.457 180 G N 0.710 109.501 108.800 -0.015 0.000 2.746 180 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.685 180 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.685 180 G C -0.866 174.004 174.900 -0.050 0.000 1.350 180 G CA -0.254 44.828 45.100 -0.029 0.000 0.837 180 G HN 0.615 nan 8.290 nan 0.000 0.564 184 F N 3.275 123.205 119.950 -0.033 0.000 2.571 184 F HA 0.563 5.090 4.527 -0.001 0.000 0.384 184 F C 0.306 176.124 175.800 0.029 0.000 1.058 184 F CA 0.592 58.582 58.000 -0.017 0.000 1.200 184 F CB 0.824 39.855 39.000 0.050 0.000 1.077 184 F HN 0.906 nan 8.300 nan 0.000 0.558 185 V N 6.052 125.879 119.914 -0.145 0.000 2.540 185 V HA 0.290 4.409 4.120 -0.001 0.000 0.302 185 V C 0.692 176.795 176.094 0.016 0.000 1.035 185 V CA -0.673 61.660 62.300 0.055 0.000 0.873 185 V CB 1.380 33.210 31.823 0.011 0.000 0.992 185 V HN 0.933 nan 8.190 nan 0.000 0.428 186 H N 5.057 124.262 119.070 0.225 0.000 2.372 186 H HA 0.129 4.684 4.556 -0.001 0.000 0.301 186 H C 1.526 176.997 175.328 0.237 0.000 1.065 186 H CA 2.138 58.377 56.048 0.319 0.000 1.364 186 H CB 0.355 30.416 29.762 0.497 0.000 1.406 186 H HN 0.917 nan 8.280 nan 0.000 0.521 187 R N -1.031 119.788 120.500 0.532 0.000 3.415 187 R HA -0.117 4.223 4.340 -0.001 0.000 0.433 187 R C -0.500 176.051 176.300 0.417 0.000 0.524 187 R CA 1.325 57.698 56.100 0.455 0.000 1.484 187 R CB -1.496 28.970 30.300 0.277 0.000 2.053 187 R HN 0.385 nan 8.270 nan 0.000 0.346 188 D N -0.075 120.693 120.400 0.613 0.000 2.957 188 D HA 0.129 4.768 4.640 -0.001 0.000 0.352 188 D C -1.028 175.397 176.300 0.209 0.000 1.352 188 D CA -0.196 54.077 54.000 0.455 0.000 0.831 188 D CB -0.123 40.903 40.800 0.376 0.000 1.147 188 D HN -0.047 nan 8.370 nan 0.000 0.467 189 F N 3.074 123.031 119.950 0.012 0.000 2.509 189 F HA 0.142 4.668 4.527 -0.001 0.000 0.350 189 F C 0.205 175.969 175.800 -0.059 0.000 1.220 189 F CA -0.091 57.745 58.000 -0.274 0.000 1.151 189 F CB -0.217 38.688 39.000 -0.159 0.000 1.379 189 F HN 0.157 nan 8.300 nan 0.000 0.610 190 H N 1.656 120.488 119.070 -0.396 0.000 2.990 190 H HA 0.618 5.173 4.556 -0.001 0.000 0.336 190 H C 0.439 175.547 175.328 -0.366 0.000 1.306 190 H CA -0.696 55.182 56.048 -0.283 0.000 1.118 190 H CB 0.540 30.261 29.762 -0.068 0.000 1.856 190 H HN 0.158 nan 8.280 nan 0.000 0.538 191 A N 0.348 123.093 122.820 -0.126 0.000 1.986 191 A HA -0.292 4.028 4.320 -0.001 0.000 0.220 191 A C 2.089 179.600 177.584 -0.122 0.000 1.171 191 A CA 2.265 54.220 52.037 -0.137 0.000 0.640 191 A CB -0.966 18.121 19.000 0.146 0.000 0.811 191 A HN 0.812 nan 8.150 nan 0.000 0.451 192 Q N -0.403 119.377 119.800 -0.034 0.000 2.291 192 Q HA -0.088 4.251 4.340 -0.001 0.000 0.205 192 Q C 0.683 176.587 176.000 -0.160 0.000 0.970 192 Q CA 1.419 57.211 55.803 -0.019 0.000 0.876 192 Q CB 0.008 28.839 28.738 0.155 0.000 0.935 192 Q HN 0.634 nan 8.270 nan 0.000 0.455 193 N N -0.520 117.946 118.700 -0.390 0.000 2.251 193 N HA 0.182 4.921 4.740 -0.001 0.000 0.217 193 N C -0.973 174.323 175.510 -0.358 0.000 1.124 193 N CA 0.205 53.066 53.050 -0.314 0.000 0.843 193 N CB 0.664 38.947 38.487 -0.339 0.000 1.024 193 N HN 0.183 nan 8.380 nan 0.000 0.501 194 L N 0.647 121.573 121.223 -0.495 0.000 2.346 194 L HA 0.575 4.914 4.340 -0.001 0.000 0.274 194 L C -0.554 176.091 176.870 -0.375 0.000 1.007 194 L CA -0.720 53.692 54.840 -0.714 0.000 0.818 194 L CB 2.158 43.266 42.059 -1.585 0.000 1.284 194 L HN -0.252 nan 8.230 nan 0.000 0.424 195 L N 1.788 122.947 121.223 -0.105 0.000 2.410 195 L HA 0.403 4.743 4.340 -0.001 0.000 0.270 195 L C -0.942 176.223 176.870 0.491 0.000 0.983 195 L CA -0.245 54.733 54.840 0.231 0.000 0.822 195 L CB 2.355 44.492 42.059 0.130 0.000 1.285 195 L HN 0.598 nan 8.230 nan 0.000 0.409 196 W N 5.757 127.265 121.300 0.347 0.000 2.311 196 W HA 0.428 5.087 4.660 -0.003 0.000 0.310 196 W C -1.186 175.412 176.519 0.132 0.000 1.274 196 W CA -0.562 56.932 57.345 0.248 0.000 1.215 196 W CB 1.073 30.583 29.460 0.083 0.000 1.227 196 W HN 0.382 nan 8.180 nan 0.000 0.523 197 L N 9.711 130.638 121.223 -0.495 0.000 2.495 197 L HA 0.202 4.542 4.340 -0.001 0.000 0.248 197 L C -1.295 175.185 176.870 -0.649 0.000 1.229 197 L CA -1.461 53.138 54.840 -0.402 0.000 0.942 197 L CB 1.162 43.093 42.059 -0.214 0.000 1.242 197 L HN 0.259 nan 8.230 nan 0.000 0.484 198 P HA -0.138 nan 4.420 nan 0.000 0.225 198 P C 0.739 177.902 177.300 -0.229 0.000 1.148 198 P CA 1.022 63.830 63.100 -0.487 0.000 0.779 198 P CB 0.468 32.113 31.700 -0.091 0.000 0.780 199 E N -0.222 119.873 120.200 -0.175 0.000 2.427 199 E HA 0.014 4.363 4.350 -0.001 0.000 0.196 199 E C 1.047 177.580 176.600 -0.111 0.000 1.028 199 E CA 0.340 56.679 56.400 -0.102 0.000 0.864 199 E CB 0.057 29.720 29.700 -0.062 0.000 0.813 199 E HN 0.447 nan 8.360 nan 0.000 0.514 200 R N 0.523 120.920 120.500 -0.171 0.000 2.531 200 R HA 0.419 4.759 4.340 -0.001 0.000 0.260 200 R C 0.593 176.812 176.300 -0.135 0.000 1.144 200 R CA 0.009 56.023 56.100 -0.143 0.000 1.171 200 R CB 0.335 30.540 30.300 -0.158 0.000 1.199 200 R HN -0.033 nan 8.270 nan 0.000 0.594 201 E N -0.109 120.030 120.200 -0.101 0.000 2.166 201 E HA 0.469 4.818 4.350 -0.001 0.000 0.275 201 E C 0.588 177.146 176.600 -0.070 0.000 0.941 201 E CA -0.417 55.938 56.400 -0.073 0.000 0.784 201 E CB 1.030 30.697 29.700 -0.055 0.000 1.115 201 E HN 0.806 nan 8.360 nan 0.000 0.399 202 G N 0.751 109.529 108.800 -0.037 0.000 2.634 202 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.309 202 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.309 202 G C 1.344 176.247 174.900 0.006 0.000 1.265 202 G CA 1.774 46.872 45.100 -0.004 0.000 0.998 202 G HN 2.069 nan 8.290 nan 0.000 0.551 203 L N -1.147 120.076 121.223 0.001 0.000 2.353 203 L HA 0.515 4.854 4.340 -0.001 0.000 0.220 203 L C 2.893 179.763 176.870 0.000 0.000 1.133 203 L CA 2.754 57.615 54.840 0.036 0.000 0.798 203 L CB -1.034 41.031 42.059 0.009 0.000 0.922 203 L HN 1.321 nan 8.230 nan 0.000 0.445 204 A N 0.393 123.177 122.820 -0.061 0.000 2.125 204 A HA -0.096 4.224 4.320 -0.001 0.000 0.219 204 A C 2.356 179.873 177.584 -0.113 0.000 1.156 204 A CA 1.129 53.119 52.037 -0.079 0.000 0.671 204 A CB -0.607 18.338 19.000 -0.092 0.000 0.794 204 A HN 0.573 nan 8.150 nan 0.000 0.459 205 R N -0.688 119.706 120.500 -0.178 0.000 2.280 205 R HA 0.035 4.374 4.340 -0.001 0.000 0.207 205 R C -0.322 175.846 176.300 -0.220 0.000 1.043 205 R CA 0.394 56.236 56.100 -0.429 0.000 1.006 205 R CB -0.124 29.652 30.300 -0.874 0.000 0.885 205 R HN 0.304 nan 8.270 nan 0.000 0.467 206 V N 1.767 121.722 119.914 0.068 0.000 2.304 206 V HA 0.240 4.360 4.120 -0.001 0.000 0.262 206 V C 0.671 176.812 176.094 0.078 0.000 1.061 206 V CA -0.702 61.736 62.300 0.231 0.000 0.872 206 V CB 0.730 32.717 31.823 0.274 0.000 1.077 206 V HN 0.199 nan 8.190 nan 0.000 0.480 207 G N 3.198 112.040 108.800 0.069 0.000 2.406 207 G HA2 0.441 4.401 3.960 -0.001 0.000 0.251 207 G HA3 0.441 4.401 3.960 -0.001 0.000 0.251 207 G C -0.678 174.227 174.900 0.007 0.000 1.271 207 G CA -0.138 44.985 45.100 0.039 0.000 0.859 207 G HN 0.642 nan 8.290 nan 0.000 0.540 208 V N 4.567 124.522 119.914 0.069 0.000 2.638 208 V HA 0.775 4.895 4.120 -0.001 0.000 0.306 208 V C -0.210 176.087 176.094 0.337 0.000 1.052 208 V CA -0.870 61.518 62.300 0.146 0.000 0.885 208 V CB 1.414 33.363 31.823 0.209 0.000 0.999 208 V HN 0.777 nan 8.190 nan 0.000 0.424 209 I N 1.940 122.708 120.570 0.331 0.000 3.145 209 I HA 0.751 4.921 4.170 -0.001 0.000 0.313 209 I C 0.029 176.263 176.117 0.196 0.000 1.122 209 I CA -0.808 60.660 61.300 0.280 0.000 0.987 209 I CB 1.955 40.041 38.000 0.143 0.000 1.236 209 I HN 0.650 nan 8.210 nan 0.000 0.453 210 D N 0.968 121.265 120.400 -0.172 0.000 2.775 210 D HA -0.233 4.407 4.640 -0.001 0.000 0.235 210 D C -0.052 176.013 176.300 -0.392 0.000 1.120 210 D CA 1.398 55.293 54.000 -0.176 0.000 0.708 210 D CB -0.975 39.853 40.800 0.046 0.000 1.084 210 D HN 0.645 nan 8.370 nan 0.000 0.434 211 F N -0.982 118.800 119.950 -0.279 0.000 2.678 211 F HA 0.249 4.776 4.527 -0.000 0.000 0.305 211 F C 2.214 177.887 175.800 -0.213 0.000 1.090 211 F CA -0.049 57.671 58.000 -0.466 0.000 1.272 211 F CB -0.572 38.344 39.000 -0.141 0.000 1.060 211 F HN 0.085 nan 8.300 nan 0.000 0.576 212 Q N 2.096 121.694 119.800 -0.336 0.000 2.291 212 Q HA -0.172 4.168 4.340 -0.001 0.000 0.205 212 Q C -0.199 175.774 176.000 -0.045 0.000 0.970 212 Q CA 1.908 57.647 55.803 -0.107 0.000 0.876 212 Q CB -1.022 27.687 28.738 -0.050 0.000 0.935 212 Q HN 0.631 nan 8.270 nan 0.000 0.455 213 D N 0.540 120.890 120.400 -0.083 0.000 2.491 213 D HA 0.434 5.073 4.640 -0.001 0.000 0.228 213 D C 0.022 176.248 176.300 -0.124 0.000 1.183 213 D CA -0.045 53.909 54.000 -0.078 0.000 0.827 213 D CB 0.163 40.932 40.800 -0.051 0.000 0.989 213 D HN 0.387 nan 8.370 nan 0.000 0.494 214 A N 0.823 123.535 122.820 -0.180 0.000 2.583 214 A HA 0.264 4.583 4.320 -0.001 0.000 0.231 214 A C 0.635 177.987 177.584 -0.387 0.000 1.065 214 A CA 0.205 52.020 52.037 -0.369 0.000 0.760 214 A CB 0.413 18.972 19.000 -0.736 0.000 1.001 214 A HN 0.150 nan 8.150 nan 0.000 0.509 215 K N -0.015 120.122 120.400 -0.438 0.000 2.399 215 K HA 0.594 4.914 4.320 -0.001 0.000 0.260 215 K C -1.075 175.289 176.600 -0.392 0.000 1.049 215 K CA -0.664 55.413 56.287 -0.350 0.000 0.890 215 K CB 1.231 33.575 32.500 -0.260 0.000 1.430 215 K HN 0.605 nan 8.250 nan 0.000 0.459 216 L N 0.654 121.706 121.223 -0.285 0.000 2.325 216 L HA 0.664 5.003 4.340 -0.001 0.000 0.279 216 L C 0.677 177.405 176.870 -0.237 0.000 1.054 216 L CA -0.346 54.356 54.840 -0.230 0.000 0.804 216 L CB 1.463 43.422 42.059 -0.167 0.000 1.200 216 L HN 0.863 nan 8.230 nan 0.000 0.436 217 G N 0.240 108.909 108.800 -0.219 0.000 2.570 217 G HA2 0.160 4.120 3.960 -0.001 0.000 0.310 217 G HA3 0.160 4.120 3.960 -0.001 0.000 0.310 217 G C -1.793 173.025 174.900 -0.137 0.000 1.266 217 G CA -0.549 44.410 45.100 -0.234 0.000 0.825 217 G HN 0.527 nan 8.290 nan 0.000 0.483 218 H N 0.387 119.358 119.070 -0.165 0.000 2.615 218 H HA 0.275 4.830 4.556 -0.001 0.000 0.363 218 H C 1.637 176.925 175.328 -0.068 0.000 1.148 218 H CA -0.050 55.944 56.048 -0.091 0.000 1.401 218 H CB 1.245 30.967 29.762 -0.066 0.000 1.461 218 H HN 0.487 nan 8.280 nan 0.000 0.588 219 R N 2.293 122.513 120.500 -0.468 0.000 2.170 219 R HA -0.150 4.189 4.340 -0.001 0.000 0.242 219 R C 1.823 178.258 176.300 0.226 0.000 1.145 219 R CA 1.504 57.489 56.100 -0.192 0.000 0.984 219 R CB -0.021 30.307 30.300 0.047 0.000 0.869 219 R HN 0.584 nan 8.270 nan 0.000 0.455 220 A N -0.604 122.466 122.820 0.417 0.000 2.178 220 A HA -0.073 4.246 4.320 -0.001 0.000 0.211 220 A C 1.587 179.228 177.584 0.094 0.000 1.157 220 A CA 0.138 52.275 52.037 0.167 0.000 0.780 220 A CB -0.291 18.578 19.000 -0.219 0.000 0.828 220 A HN 0.330 nan 8.150 nan 0.000 0.476 221 Y N 1.302 121.619 120.300 0.030 0.000 2.070 221 Y HA -0.254 4.295 4.550 -0.002 0.000 0.280 221 Y C 1.743 177.658 175.900 0.024 0.000 1.148 221 Y CA 2.395 60.489 58.100 -0.010 0.000 1.125 221 Y CB -0.018 38.449 38.460 0.012 0.000 0.975 221 Y HN 0.345 nan 8.280 nan 0.000 0.492 222 D N -0.502 120.019 120.400 0.201 0.000 2.224 222 D HA -0.119 4.521 4.640 -0.001 0.000 0.205 222 D C 2.066 178.443 176.300 0.129 0.000 0.965 222 D CA 0.734 54.812 54.000 0.129 0.000 0.852 222 D CB -0.295 40.487 40.800 -0.030 0.000 0.947 222 D HN 0.330 nan 8.370 nan 0.000 0.494 223 L N 0.270 121.561 121.223 0.114 0.000 2.109 223 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 223 L C 2.173 179.151 176.870 0.180 0.000 1.086 223 L CA 0.995 55.949 54.840 0.190 0.000 0.760 223 L CB -0.215 41.975 42.059 0.218 0.000 0.910 223 L HN -0.150 nan 8.230 nan 0.000 0.437 224 V N -0.446 119.432 119.914 -0.061 0.000 2.295 224 V HA -0.292 3.828 4.120 -0.001 0.000 0.246 224 V C 2.689 178.711 176.094 -0.120 0.000 1.049 224 V CA 1.854 63.989 62.300 -0.275 0.000 1.024 224 V CB -1.045 30.447 31.823 -0.550 0.000 0.648 224 V HN 0.720 nan 8.190 nan 0.000 0.447 225 S N 0.287 115.936 115.700 -0.086 0.000 2.382 225 S HA -0.204 4.265 4.470 -0.001 0.000 0.228 225 S C 1.928 176.600 174.600 0.120 0.000 1.027 225 S CA 1.755 59.949 58.200 -0.009 0.000 0.991 225 S CB -0.592 62.634 63.200 0.044 0.000 0.823 225 S HN 0.411 nan 8.310 nan 0.000 0.469 226 L N 1.003 122.356 121.223 0.218 0.000 2.044 226 L HA 0.252 4.591 4.340 -0.001 0.000 0.205 226 L C 2.207 179.290 176.870 0.356 0.000 1.075 226 L CA 1.569 56.579 54.840 0.283 0.000 0.747 226 L CB -0.445 41.834 42.059 0.367 0.000 0.903 226 L HN 0.339 nan 8.230 nan 0.000 0.435 227 L N -1.447 119.950 121.223 0.290 0.000 2.249 227 L HA 0.029 4.368 4.340 -0.001 0.000 0.207 227 L C 1.760 178.698 176.870 0.113 0.000 1.090 227 L CA 0.430 55.426 54.840 0.261 0.000 0.802 227 L CB -0.274 41.958 42.059 0.289 0.000 0.947 227 L HN 0.312 nan 8.230 nan 0.000 0.453 228 Q N -0.439 119.358 119.800 -0.004 0.000 2.220 228 Q HA 0.041 4.380 4.340 -0.001 0.000 0.205 228 Q C -0.308 175.662 176.000 -0.050 0.000 0.865 228 Q CA -0.319 55.349 55.803 -0.225 0.000 0.960 228 Q CB 0.306 28.724 28.738 -0.534 0.000 1.097 228 Q HN 0.186 nan 8.270 nan 0.000 0.493 229 D N 1.216 121.637 120.400 0.035 0.000 3.061 229 D HA -0.144 4.495 4.640 -0.001 0.000 0.226 229 D C 0.752 177.062 176.300 0.017 0.000 1.168 229 D CA 0.250 54.263 54.000 0.021 0.000 0.822 229 D CB 0.683 41.545 40.800 0.102 0.000 1.152 229 D HN 0.320 nan 8.370 nan 0.000 0.555 230 A N 4.996 127.809 122.820 -0.012 0.000 2.119 230 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 230 A C 2.010 179.429 177.584 -0.276 0.000 1.153 230 A CA 0.757 52.821 52.037 0.045 0.000 0.692 230 A CB 0.065 19.195 19.000 0.217 0.000 0.799 230 A HN 0.633 nan 8.150 nan 0.000 0.458 231 R N -0.933 119.269 120.500 -0.496 0.000 2.310 231 R HA 0.211 4.550 4.340 -0.001 0.000 0.202 231 R C 0.193 176.189 176.300 -0.507 0.000 0.933 231 R CA 0.234 55.684 56.100 -1.083 0.000 1.054 231 R CB 0.250 30.190 30.300 -0.600 0.000 0.985 231 R HN 0.273 nan 8.270 nan 0.000 0.489 232 R N -0.068 120.314 120.500 -0.197 0.000 2.771 232 R HA 0.140 4.479 4.340 -0.001 0.000 0.274 232 R C -1.388 174.925 176.300 0.021 0.000 0.987 232 R CA -0.891 55.191 56.100 -0.030 0.000 0.908 232 R CB 1.666 31.997 30.300 0.051 0.000 1.213 232 R HN -0.156 nan 8.270 nan 0.000 0.468 233 D N 1.724 122.146 120.400 0.037 0.000 2.524 233 D HA 0.150 4.789 4.640 -0.001 0.000 0.222 233 D C -0.640 175.672 176.300 0.021 0.000 1.142 233 D CA -0.224 53.802 54.000 0.044 0.000 0.973 233 D CB 0.567 41.391 40.800 0.040 0.000 1.025 233 D HN 0.102 nan 8.370 nan 0.000 0.519 234 V N 5.077 125.008 119.914 0.028 0.000 2.439 234 V HA 0.200 4.319 4.120 -0.001 0.000 0.271 234 V C -1.642 174.439 176.094 -0.022 0.000 1.040 234 V CA -1.307 60.966 62.300 -0.045 0.000 1.002 234 V CB 0.573 32.372 31.823 -0.040 0.000 1.000 234 V HN 0.461 nan 8.190 nan 0.000 0.477 235 P HA 0.078 nan 4.420 nan 0.000 0.266 235 P C 0.803 178.100 177.300 -0.006 0.000 1.195 235 P CA 0.106 63.191 63.100 -0.026 0.000 0.768 235 P CB 0.722 32.393 31.700 -0.048 0.000 0.838 236 A N 2.267 125.101 122.820 0.024 0.000 1.986 236 A HA -0.262 4.058 4.320 -0.001 0.000 0.220 236 A C 2.281 179.877 177.584 0.020 0.000 1.171 236 A CA 1.959 54.019 52.037 0.039 0.000 0.640 236 A CB -1.194 17.832 19.000 0.044 0.000 0.811 236 A HN 0.511 nan 8.150 nan 0.000 0.451 237 Q N -1.102 118.700 119.800 0.003 0.000 2.230 237 Q HA -0.028 4.311 4.340 -0.001 0.000 0.202 237 Q C 2.165 178.160 176.000 -0.009 0.000 0.963 237 Q CA 1.300 57.102 55.803 -0.002 0.000 0.866 237 Q CB -0.469 28.264 28.738 -0.008 0.000 0.931 237 Q HN 0.630 nan 8.270 nan 0.000 0.452 238 V N 0.446 120.340 119.914 -0.034 0.000 2.323 238 V HA -0.173 3.947 4.120 -0.001 0.000 0.244 238 V C 2.436 178.534 176.094 0.006 0.000 1.041 238 V CA 2.274 64.542 62.300 -0.055 0.000 1.025 238 V CB -0.576 31.131 31.823 -0.193 0.000 0.656 238 V HN 0.634 nan 8.190 nan 0.000 0.451 239 E N 0.402 120.612 120.200 0.017 0.000 2.038 239 E HA -0.255 4.095 4.350 -0.001 0.000 0.195 239 E C 2.240 178.859 176.600 0.033 0.000 1.000 239 E CA 1.571 58.006 56.400 0.057 0.000 0.803 239 E CB -0.269 29.473 29.700 0.069 0.000 0.750 239 E HN 0.522 nan 8.360 nan 0.000 0.448 240 A N 1.017 123.849 122.820 0.020 0.000 1.873 240 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 240 A C 1.575 179.179 177.584 0.034 0.000 1.193 240 A CA 1.334 53.379 52.037 0.013 0.000 0.629 240 A CB -0.581 18.429 19.000 0.017 0.000 0.826 240 A HN 0.381 nan 8.150 nan 0.000 0.447 244 D N 1.267 121.727 120.400 0.100 0.000 2.106 244 D HA -0.247 4.392 4.640 -0.001 0.000 0.191 244 D C 1.732 178.099 176.300 0.111 0.000 0.997 244 D CA 2.346 56.399 54.000 0.089 0.000 0.834 244 D CB -0.323 40.524 40.800 0.079 0.000 0.956 244 D HN 0.452 nan 8.370 nan 0.000 0.448 245 H N -0.551 118.550 119.070 0.051 0.000 2.319 245 H HA -0.184 4.370 4.556 -0.005 0.000 0.299 245 H C 2.034 177.376 175.328 0.023 0.000 1.092 245 H CA 1.770 57.842 56.048 0.040 0.000 1.302 245 H CB -0.704 29.099 29.762 0.067 0.000 1.373 245 H HN 0.225 nan 8.280 nan 0.000 0.497 246 Y N 0.298 120.484 120.300 -0.191 0.000 2.128 246 Y HA -0.187 4.365 4.550 0.003 0.000 0.284 246 Y C 2.408 178.104 175.900 -0.340 0.000 1.154 246 Y CA 2.062 59.978 58.100 -0.307 0.000 1.149 246 Y CB -0.395 37.946 38.460 -0.198 0.000 0.976 246 Y HN 0.253 nan 8.280 nan 0.000 0.505 247 I N 0.005 120.480 120.570 -0.159 0.000 2.179 247 I HA -0.364 3.805 4.170 -0.001 0.000 0.242 247 I C 2.387 178.387 176.117 -0.194 0.000 1.088 247 I CA 1.728 62.904 61.300 -0.206 0.000 1.357 247 I CB -0.524 37.434 38.000 -0.070 0.000 1.051 247 I HN 0.319 nan 8.210 nan 0.000 0.409 248 Q N 0.535 120.259 119.800 -0.126 0.000 2.061 248 Q HA -0.205 4.134 4.340 -0.001 0.000 0.204 248 Q C 2.406 178.315 176.000 -0.150 0.000 0.984 248 Q CA 1.950 57.699 55.803 -0.090 0.000 0.846 248 Q CB -0.320 28.415 28.738 -0.006 0.000 0.902 248 Q HN 0.590 nan 8.270 nan 0.000 0.421 249 A N 0.537 123.198 122.820 -0.265 0.000 1.968 249 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 249 A C 2.217 179.617 177.584 -0.306 0.000 1.169 249 A CA 1.689 53.553 52.037 -0.288 0.000 0.638 249 A CB -0.596 18.138 19.000 -0.444 0.000 0.812 249 A HN 0.516 nan 8.150 nan 0.000 0.446 250 T N -4.736 109.559 114.554 -0.432 0.000 3.044 250 T HA 0.373 4.723 4.350 -0.001 0.000 0.255 250 T C 1.501 176.067 174.700 -0.223 0.000 1.073 250 T CA 1.160 63.025 62.100 -0.391 0.000 1.125 250 T CB -0.127 68.358 68.868 -0.638 0.000 0.908 250 T HN 1.653 nan 8.240 nan 0.000 0.480 251 G N 1.643 110.329 108.800 -0.191 0.000 2.147 251 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.244 251 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.244 251 G C 0.194 175.054 174.900 -0.067 0.000 1.005 251 G CA 0.191 45.228 45.100 -0.104 0.000 0.713 251 G HN 1.491 nan 8.290 nan 0.000 0.515 252 V N -1.758 118.104 119.914 -0.087 0.000 2.924 252 V HA 0.597 4.717 4.120 -0.001 0.000 0.305 252 V C 0.681 176.811 176.094 0.060 0.000 1.073 252 V CA -0.441 61.864 62.300 0.007 0.000 1.098 252 V CB 1.379 33.224 31.823 0.036 0.000 1.000 252 V HN 0.372 nan 8.190 nan 0.000 0.484 253 D N 2.009 122.488 120.400 0.132 0.000 2.450 253 D HA 0.015 4.655 4.640 -0.001 0.000 0.247 253 D C 1.027 177.425 176.300 0.163 0.000 1.162 253 D CA 0.919 54.997 54.000 0.130 0.000 0.879 253 D CB 1.052 41.959 40.800 0.178 0.000 1.163 253 D HN 0.899 nan 8.370 nan 0.000 0.472 254 E N 2.231 122.489 120.200 0.095 0.000 2.028 254 E HA -0.220 4.129 4.350 -0.001 0.000 0.191 254 E C 1.721 178.412 176.600 0.153 0.000 0.988 254 E CA 1.375 57.852 56.400 0.129 0.000 0.799 254 E CB -0.015 29.727 29.700 0.070 0.000 0.755 254 E HN 0.569 nan 8.360 nan 0.000 0.447 255 S N -0.578 115.150 115.700 0.046 0.000 2.382 255 S HA -0.231 4.238 4.470 -0.001 0.000 0.228 255 S C 1.810 176.473 174.600 0.104 0.000 1.027 255 S CA 1.561 59.779 58.200 0.029 0.000 0.991 255 S CB -0.737 62.413 63.200 -0.083 0.000 0.823 255 S HN 0.474 nan 8.310 nan 0.000 0.469 256 H N -0.791 118.370 119.070 0.151 0.000 2.363 256 H HA 0.105 4.661 4.556 -0.001 0.000 0.301 256 H C 1.856 177.295 175.328 0.184 0.000 1.074 256 H CA 1.376 57.510 56.048 0.144 0.000 1.354 256 H CB -0.224 29.626 29.762 0.146 0.000 1.397 256 H HN 0.467 nan 8.280 nan 0.000 0.516 257 F N 1.758 121.862 119.950 0.257 0.000 2.134 257 F HA -0.145 4.384 4.527 0.003 0.000 0.299 257 F C 2.303 178.215 175.800 0.186 0.000 1.097 257 F CA 1.273 59.419 58.000 0.244 0.000 1.264 257 F CB -0.019 39.127 39.000 0.243 0.000 1.001 257 F HN -0.104 nan 8.300 nan 0.000 0.479 258 R N -0.390 120.258 120.500 0.247 0.000 2.081 258 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 258 R C 2.354 178.661 176.300 0.012 0.000 1.131 258 R CA 1.619 57.791 56.100 0.120 0.000 0.960 258 R CB -0.678 29.717 30.300 0.159 0.000 0.856 258 R HN 0.250 nan 8.270 nan 0.000 0.436 259 S N 0.707 116.419 115.700 0.018 0.000 2.368 259 S HA -0.091 4.378 4.470 -0.001 0.000 0.224 259 S C 2.087 176.541 174.600 -0.245 0.000 1.029 259 S CA 1.091 59.204 58.200 -0.144 0.000 0.988 259 S CB -0.117 63.114 63.200 0.051 0.000 0.838 259 S HN 0.460 nan 8.310 nan 0.000 0.462 260 A N 0.698 123.393 122.820 -0.208 0.000 1.902 260 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 260 A C 1.950 179.285 177.584 -0.415 0.000 1.181 260 A CA 1.615 53.417 52.037 -0.393 0.000 0.623 260 A CB -1.039 17.630 19.000 -0.552 0.000 0.818 260 A HN 0.564 nan 8.150 nan 0.000 0.443 261 Y N 0.632 120.609 120.300 -0.538 0.000 2.165 261 Y HA -0.153 4.398 4.550 0.000 0.000 0.286 261 Y C 2.642 178.371 175.900 -0.286 0.000 1.155 261 Y CA 1.399 59.230 58.100 -0.448 0.000 1.164 261 Y CB -0.428 37.767 38.460 -0.440 0.000 0.978 261 Y HN 0.320 nan 8.280 nan 0.000 0.513 262 A N -0.308 122.452 122.820 -0.100 0.000 1.873 262 A HA -0.154 4.166 4.320 -0.001 0.000 0.215 262 A C 2.350 179.832 177.584 -0.170 0.000 1.186 262 A CA 2.296 54.241 52.037 -0.153 0.000 0.616 262 A CB -1.600 17.151 19.000 -0.415 0.000 0.823 262 A HN 0.564 nan 8.150 nan 0.000 0.442 263 V N -1.852 117.941 119.914 -0.201 0.000 2.427 263 V HA -0.157 3.962 4.120 -0.001 0.000 0.248 263 V C 2.177 178.266 176.094 -0.009 0.000 1.051 263 V CA 1.992 64.259 62.300 -0.054 0.000 1.048 263 V CB -0.775 30.974 31.823 -0.123 0.000 0.666 263 V HN 0.427 nan 8.190 nan 0.000 0.456 264 I N 1.222 121.691 120.570 -0.168 0.000 2.315 264 I HA -0.092 4.077 4.170 -0.001 0.000 0.248 264 I C 2.907 178.918 176.117 -0.177 0.000 1.117 264 I CA 1.517 62.722 61.300 -0.157 0.000 1.404 264 I CB -0.567 37.288 38.000 -0.242 0.000 1.071 264 I HN 0.379 nan 8.210 nan 0.000 0.419 265 A N 0.207 122.864 122.820 -0.272 0.000 1.933 265 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 265 A C 2.419 179.962 177.584 -0.068 0.000 1.175 265 A CA 1.642 53.530 52.037 -0.248 0.000 0.628 265 A CB -0.910 17.925 19.000 -0.276 0.000 0.814 265 A HN 0.229 nan 8.150 nan 0.000 0.444 266 V N 0.120 120.049 119.914 0.024 0.000 2.287 266 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 266 V C 2.789 178.975 176.094 0.153 0.000 1.053 266 V CA 2.230 64.610 62.300 0.133 0.000 1.027 266 V CB -0.746 31.152 31.823 0.125 0.000 0.646 266 V HN 0.676 nan 8.190 nan 0.000 0.447 267 Q N 0.261 120.210 119.800 0.248 0.000 2.061 267 Q HA -0.214 4.125 4.340 -0.001 0.000 0.204 267 Q C 2.483 178.524 176.000 0.069 0.000 0.984 267 Q CA 1.848 57.823 55.803 0.286 0.000 0.846 267 Q CB -0.127 28.828 28.738 0.361 0.000 0.902 267 Q HN 0.586 nan 8.270 nan 0.000 0.421 268 R N 0.208 120.687 120.500 -0.036 0.000 2.090 268 R HA 0.033 4.372 4.340 -0.001 0.000 0.228 268 R C 1.167 177.363 176.300 -0.173 0.000 1.110 268 R CA 0.237 56.252 56.100 -0.141 0.000 0.973 268 R CB -0.210 29.931 30.300 -0.266 0.000 0.869 268 R HN 0.312 nan 8.270 nan 0.000 0.440 272 I N 1.864 122.229 120.570 -0.342 0.000 2.546 272 I HA -0.118 4.051 4.170 -0.001 0.000 0.255 272 I C 1.750 177.525 176.117 -0.569 0.000 1.163 272 I CA 0.794 61.771 61.300 -0.538 0.000 1.457 272 I CB 0.081 37.674 38.000 -0.678 0.000 1.092 272 I HN 0.286 nan 8.210 nan 0.000 0.434 273 L N 0.214 121.168 121.223 -0.447 0.000 1.997 273 L HA -0.242 4.098 4.340 -0.001 0.000 0.216 273 L C 2.563 179.343 176.870 -0.150 0.000 1.074 273 L CA 1.933 56.530 54.840 -0.406 0.000 0.763 273 L CB -1.386 40.173 42.059 -0.834 0.000 0.890 273 L HN 0.342 nan 8.230 nan 0.000 0.434 274 G N -0.173 108.541 108.800 -0.144 0.000 2.402 274 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.216 274 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.216 274 G C 1.585 176.498 174.900 0.023 0.000 1.162 274 G CA 0.573 45.675 45.100 0.004 0.000 0.777 274 G HN 0.270 nan 8.290 nan 0.000 0.539 275 I N 0.121 120.651 120.570 -0.066 0.000 2.163 275 I HA -0.169 4.000 4.170 -0.001 0.000 0.243 275 I C 2.468 178.659 176.117 0.123 0.000 1.085 275 I CA 1.039 62.326 61.300 -0.021 0.000 1.347 275 I CB -0.299 37.621 38.000 -0.133 0.000 1.044 275 I HN 0.041 nan 8.210 nan 0.000 0.408 276 F N 1.056 120.986 119.950 -0.032 0.000 2.163 276 F HA -0.073 4.453 4.527 -0.001 0.000 0.297 276 F C 2.696 178.519 175.800 0.038 0.000 1.094 276 F CA 0.733 58.719 58.000 -0.022 0.000 1.290 276 F CB -1.549 37.499 39.000 0.080 0.000 1.017 276 F HN 0.015 nan 8.300 nan 0.000 0.483 277 A N 0.216 123.200 122.820 0.273 0.000 1.892 277 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 277 A C 2.446 180.102 177.584 0.120 0.000 1.188 277 A CA 2.104 54.256 52.037 0.191 0.000 0.631 277 A CB -0.892 18.234 19.000 0.211 0.000 0.822 277 A HN 0.329 nan 8.150 nan 0.000 0.447 278 R N -0.601 119.969 120.500 0.115 0.000 2.090 278 R HA 0.023 4.362 4.340 -0.001 0.000 0.228 278 R C 1.998 178.356 176.300 0.096 0.000 1.110 278 R CA 1.122 57.261 56.100 0.064 0.000 0.973 278 R CB -0.368 29.980 30.300 0.080 0.000 0.869 278 R HN 0.514 nan 8.270 nan 0.000 0.440 279 L N 0.079 121.412 121.223 0.184 0.000 2.042 279 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 279 L C 2.628 179.615 176.870 0.194 0.000 1.076 279 L CA 1.622 56.604 54.840 0.237 0.000 0.749 279 L CB -0.400 41.602 42.059 -0.095 0.000 0.893 279 L HN 0.263 nan 8.230 nan 0.000 0.432 280 S N -1.281 114.493 115.700 0.123 0.000 2.345 280 S HA -0.161 4.308 4.470 -0.001 0.000 0.219 280 S C 2.002 176.623 174.600 0.035 0.000 1.031 280 S CA 0.925 59.176 58.200 0.086 0.000 0.984 280 S CB 0.008 63.244 63.200 0.059 0.000 0.874 280 S HN 0.350 nan 8.310 nan 0.000 0.451 281 Q N 0.520 120.321 119.800 0.001 0.000 2.083 281 Q HA 0.051 4.391 4.340 -0.001 0.000 0.198 281 Q C 2.314 178.249 176.000 -0.109 0.000 0.969 281 Q CA 1.136 56.916 55.803 -0.038 0.000 0.838 281 Q CB -0.309 28.417 28.738 -0.021 0.000 0.900 281 Q HN 0.515 nan 8.270 nan 0.000 0.436 282 R N -0.995 119.360 120.500 -0.241 0.000 2.128 282 R HA 0.044 4.384 4.340 -0.001 0.000 0.211 282 R C 0.854 176.815 176.300 -0.565 0.000 1.067 282 R CA 0.391 56.183 56.100 -0.513 0.000 1.010 282 R CB 0.343 30.111 30.300 -0.886 0.000 0.922 282 R HN 0.086 nan 8.270 nan 0.000 0.457 283 F N -0.241 119.734 119.950 0.041 0.000 2.639 283 F HA 0.399 4.925 4.527 -0.001 0.000 0.302 283 F C 1.232 177.070 175.800 0.064 0.000 1.097 283 F CA 0.187 58.217 58.000 0.050 0.000 1.294 283 F CB 0.938 39.968 39.000 0.050 0.000 1.027 283 F HN 0.235 nan 8.300 nan 0.000 0.550 284 G N 0.503 109.392 108.800 0.148 0.000 2.166 284 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.260 284 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.260 284 G C 0.528 175.513 174.900 0.141 0.000 0.986 284 G CA -0.047 45.123 45.100 0.116 0.000 0.683 284 G HN 0.187 nan 8.290 nan 0.000 0.527 285 K N 0.632 121.151 120.400 0.198 0.000 2.229 285 K HA 0.229 4.548 4.320 -0.001 0.000 0.247 285 K C 1.686 178.372 176.600 0.143 0.000 1.117 285 K CA -0.094 56.337 56.287 0.240 0.000 1.036 285 K CB 0.472 33.222 32.500 0.417 0.000 1.654 285 K HN 0.741 nan 8.250 nan 0.000 0.405 286 R N 0.859 121.403 120.500 0.073 0.000 2.237 286 R HA -0.112 4.227 4.340 -0.001 0.000 0.219 286 R C 1.763 178.004 176.300 -0.099 0.000 1.080 286 R CA 1.144 57.244 56.100 0.000 0.000 0.995 286 R CB -0.473 29.825 30.300 -0.003 0.000 0.875 286 R HN 0.505 nan 8.270 nan 0.000 0.462 287 H N -0.069 118.878 119.070 -0.204 0.000 2.457 287 H HA -0.104 4.452 4.556 -0.001 0.000 0.294 287 H C 0.785 175.670 175.328 -0.739 0.000 1.064 287 H CA 1.002 56.794 56.048 -0.425 0.000 1.330 287 H CB -0.447 29.050 29.762 -0.442 0.000 1.395 287 H HN 0.290 nan 8.280 nan 0.000 0.541 288 Y N 1.139 120.756 120.300 -1.137 0.000 2.403 288 Y HA -0.107 4.442 4.550 -0.001 0.000 0.291 288 Y C 2.537 178.020 175.900 -0.694 0.000 1.143 288 Y CA 0.506 57.918 58.100 -1.146 0.000 1.257 288 Y CB -0.035 37.876 38.460 -0.914 0.000 0.984 288 Y HN 0.212 nan 8.280 nan 0.000 0.550 289 I N 0.069 120.481 120.570 -0.263 0.000 2.493 289 I HA -0.212 3.957 4.170 -0.001 0.000 0.254 289 I C 1.777 177.825 176.117 -0.116 0.000 1.160 289 I CA 1.188 62.438 61.300 -0.083 0.000 1.445 289 I CB -1.207 36.769 38.000 -0.040 0.000 1.086 289 I HN 0.336 nan 8.210 nan 0.000 0.433 290 E N 0.233 120.252 120.200 -0.301 0.000 2.268 290 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 290 E C 1.700 178.272 176.600 -0.047 0.000 0.995 290 E CA 0.933 57.202 56.400 -0.219 0.000 0.836 290 E CB -0.098 29.418 29.700 -0.307 0.000 0.763 290 E HN 0.359 nan 8.360 nan 0.000 0.491 291 F N -0.527 119.424 119.950 0.001 0.000 2.743 291 F HA -0.002 4.525 4.527 -0.000 0.000 0.297 291 F C 1.944 177.870 175.800 0.209 0.000 1.131 291 F CA -0.079 57.978 58.000 0.094 0.000 1.426 291 F CB -0.559 38.483 39.000 0.069 0.000 1.116 291 F HN -0.126 nan 8.300 nan 0.000 0.583 292 V N 1.477 121.600 119.914 0.349 0.000 2.343 292 V HA -0.209 3.910 4.120 -0.001 0.000 0.247 292 V C -0.190 176.056 176.094 0.254 0.000 1.051 292 V CA 1.947 64.434 62.300 0.311 0.000 1.036 292 V CB -1.615 30.365 31.823 0.262 0.000 0.654 292 V HN 0.165 nan 8.190 nan 0.000 0.451 293 P HA -0.173 nan 4.420 nan 0.000 0.215 293 P C 1.757 179.168 177.300 0.185 0.000 1.153 293 P CA 1.433 64.640 63.100 0.178 0.000 0.853 293 P CB -0.109 31.657 31.700 0.109 0.000 0.788 294 R N -0.022 120.569 120.500 0.152 0.000 2.073 294 R HA -0.110 4.230 4.340 -0.001 0.000 0.234 294 R C 1.910 178.229 176.300 0.031 0.000 1.134 294 R CA 1.558 57.686 56.100 0.047 0.000 0.952 294 R CB -0.887 29.471 30.300 0.097 0.000 0.850 294 R HN 0.002 nan 8.270 nan 0.000 0.433 295 V N 0.353 120.376 119.914 0.182 0.000 2.295 295 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 295 V C 2.101 178.295 176.094 0.166 0.000 1.049 295 V CA 1.877 64.281 62.300 0.172 0.000 1.024 295 V CB -0.793 31.105 31.823 0.125 0.000 0.648 295 V HN 0.566 nan 8.190 nan 0.000 0.447 296 W N 0.924 122.238 121.300 0.023 0.000 2.358 296 W HA -0.218 4.442 4.660 -0.000 0.000 0.303 296 W C 2.430 179.018 176.519 0.114 0.000 1.208 296 W CA 2.017 59.405 57.345 0.072 0.000 1.274 296 W CB -0.216 29.277 29.460 0.054 0.000 1.138 296 W HN 0.312 nan 8.180 nan 0.000 0.515 297 A N 0.094 122.995 122.820 0.135 0.000 1.902 297 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 297 A C 1.658 179.210 177.584 -0.054 0.000 1.181 297 A CA 2.001 54.035 52.037 -0.006 0.000 0.623 297 A CB -1.474 17.500 19.000 -0.044 0.000 0.818 297 A HN 0.550 nan 8.150 nan 0.000 0.443 298 H N -2.734 116.353 119.070 0.027 0.000 2.389 298 H HA -0.092 4.463 4.556 -0.001 0.000 0.299 298 H C 1.862 177.174 175.328 -0.026 0.000 1.081 298 H CA 1.413 57.467 56.048 0.009 0.000 1.345 298 H CB -0.158 29.618 29.762 0.024 0.000 1.393 298 H HN 0.578 nan 8.280 nan 0.000 0.520 299 F N 2.021 121.894 119.950 -0.127 0.000 2.069 299 F HA -0.192 4.334 4.527 -0.001 0.000 0.298 299 F C 2.148 177.739 175.800 -0.349 0.000 1.113 299 F CA 1.618 59.440 58.000 -0.297 0.000 1.214 299 F CB -0.293 38.419 39.000 -0.481 0.000 0.978 299 F HN 0.088 nan 8.300 nan 0.000 0.474 300 E N -0.452 119.390 120.200 -0.598 0.000 2.110 300 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 300 E C 2.513 178.927 176.600 -0.310 0.000 0.988 300 E CA 1.269 57.316 56.400 -0.589 0.000 0.804 300 E CB -0.198 29.240 29.700 -0.436 0.000 0.745 300 E HN 0.211 nan 8.360 nan 0.000 0.458 301 R N 0.250 120.654 120.500 -0.160 0.000 2.080 301 R HA -0.108 4.231 4.340 -0.001 0.000 0.236 301 R C 2.406 178.677 176.300 -0.049 0.000 1.137 301 R CA 1.682 57.751 56.100 -0.051 0.000 0.943 301 R CB -1.477 28.850 30.300 0.045 0.000 0.846 301 R HN 0.429 nan 8.270 nan 0.000 0.431 302 G N 0.362 109.126 108.800 -0.061 0.000 2.450 302 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.220 302 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.220 302 G C 1.573 176.431 174.900 -0.071 0.000 1.130 302 G CA 0.949 46.027 45.100 -0.035 0.000 0.760 302 G HN 0.495 nan 8.290 nan 0.000 0.557 303 L N 0.520 121.601 121.223 -0.236 0.000 2.465 303 L HA 0.102 4.441 4.340 -0.001 0.000 0.224 303 L C 3.000 179.798 176.870 -0.119 0.000 1.145 303 L CA 0.487 55.182 54.840 -0.242 0.000 0.834 303 L CB -0.054 41.705 42.059 -0.500 0.000 0.944 303 L HN 0.306 nan 8.230 nan 0.000 0.451 304 A N -2.037 120.731 122.820 -0.086 0.000 2.208 304 A HA -0.081 4.239 4.320 -0.001 0.000 0.209 304 A C 1.001 178.590 177.584 0.008 0.000 1.161 304 A CA 0.015 52.027 52.037 -0.041 0.000 0.782 304 A CB -0.550 18.423 19.000 -0.045 0.000 0.816 304 A HN 0.305 nan 8.150 nan 0.000 0.477 305 H N 1.061 120.111 119.070 -0.033 0.000 2.848 305 H HA 0.100 4.655 4.556 -0.002 0.000 0.341 305 H C -1.519 173.809 175.328 -0.001 0.000 1.060 305 H CA -1.175 54.870 56.048 -0.005 0.000 1.444 305 H CB 1.299 31.067 29.762 0.010 0.000 1.446 305 H HN 0.090 nan 8.280 nan 0.000 0.583 306 P HA -0.146 nan 4.420 nan 0.000 0.219 306 P C 1.101 178.461 177.300 0.101 0.000 1.146 306 P CA 1.487 64.559 63.100 -0.047 0.000 0.808 306 P CB -0.016 31.606 31.700 -0.130 0.000 0.779 307 A N -0.028 122.978 122.820 0.309 0.000 2.024 307 A HA -0.110 4.209 4.320 -0.001 0.000 0.220 307 A C 2.007 179.680 177.584 0.147 0.000 1.164 307 A CA 1.209 53.380 52.037 0.224 0.000 0.643 307 A CB -1.104 18.023 19.000 0.212 0.000 0.806 307 A HN 0.110 nan 8.150 nan 0.000 0.451 308 L N -1.164 120.155 121.223 0.160 0.000 2.607 308 L HA 0.183 4.523 4.340 -0.001 0.000 0.228 308 L C 2.512 179.433 176.870 0.086 0.000 1.123 308 L CA 1.048 55.966 54.840 0.130 0.000 0.890 308 L CB -1.387 40.736 42.059 0.107 0.000 1.103 308 L HN 0.430 nan 8.230 nan 0.000 0.468 309 A N 0.714 123.574 122.820 0.067 0.000 1.940 309 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 309 A C 2.415 180.027 177.584 0.047 0.000 1.176 309 A CA 2.093 54.155 52.037 0.042 0.000 0.631 309 A CB -0.330 18.687 19.000 0.029 0.000 0.814 309 A HN 0.541 nan 8.150 nan 0.000 0.446 310 S N -0.987 114.747 115.700 0.057 0.000 2.489 310 S HA 0.324 4.794 4.470 -0.001 0.000 0.228 310 S C 1.660 176.311 174.600 0.085 0.000 0.995 310 S CA 0.939 59.175 58.200 0.060 0.000 0.934 310 S CB -0.095 63.134 63.200 0.047 0.000 0.771 310 S HN 0.852 nan 8.310 nan 0.000 0.522 311 A N 0.886 123.773 122.820 0.110 0.000 2.167 311 A HA 0.780 5.099 4.320 -0.001 0.000 0.208 311 A C 2.244 179.924 177.584 0.160 0.000 1.198 311 A CA 0.599 52.745 52.037 0.180 0.000 0.863 311 A CB -0.869 18.269 19.000 0.230 0.000 0.904 311 A HN 0.617 nan 8.150 nan 0.000 0.484 312 A N 0.114 122.978 122.820 0.072 0.000 1.865 312 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 312 A C 2.026 179.603 177.584 -0.012 0.000 1.191 312 A CA 2.215 54.243 52.037 -0.015 0.000 0.623 312 A CB -0.803 18.169 19.000 -0.046 0.000 0.826 312 A HN 0.409 nan 8.150 nan 0.000 0.444 313 E N -1.189 119.024 120.200 0.022 0.000 2.106 313 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 313 E C 2.464 179.100 176.600 0.060 0.000 0.984 313 E CA 1.781 58.199 56.400 0.030 0.000 0.806 313 E CB -0.476 29.245 29.700 0.034 0.000 0.750 313 E HN 0.881 nan 8.360 nan 0.000 0.458 314 E N 0.097 120.351 120.200 0.091 0.000 2.072 314 E HA -0.054 4.295 4.350 -0.001 0.000 0.190 314 E C 1.887 178.572 176.600 0.142 0.000 0.982 314 E CA 1.292 57.766 56.400 0.124 0.000 0.803 314 E CB -0.680 29.112 29.700 0.153 0.000 0.755 314 E HN 0.391 nan 8.360 nan 0.000 0.453 315 I N 0.275 120.922 120.570 0.129 0.000 2.315 315 I HA -0.075 4.095 4.170 -0.001 0.000 0.248 315 I C 2.393 178.549 176.117 0.065 0.000 1.117 315 I CA 0.813 62.146 61.300 0.054 0.000 1.404 315 I CB -0.134 37.790 38.000 -0.126 0.000 1.071 315 I HN 0.316 nan 8.210 nan 0.000 0.419 316 L N 0.256 121.507 121.223 0.046 0.000 2.141 316 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 316 L C 2.090 179.054 176.870 0.156 0.000 1.094 316 L CA 0.951 55.852 54.840 0.103 0.000 0.763 316 L CB -0.741 41.334 42.059 0.027 0.000 0.908 316 L HN 0.290 nan 8.230 nan 0.000 0.437 317 N N 0.065 118.835 118.700 0.117 0.000 2.309 317 N HA -0.100 4.639 4.740 -0.001 0.000 0.182 317 N C 1.674 177.262 175.510 0.129 0.000 1.018 317 N CA 1.344 54.462 53.050 0.114 0.000 0.876 317 N CB 0.023 38.566 38.487 0.094 0.000 0.972 317 N HN 0.306 nan 8.380 nan 0.000 0.434 318 A N 0.044 122.955 122.820 0.153 0.000 2.147 318 A HA 0.239 4.558 4.320 -0.001 0.000 0.211 318 A C 0.787 178.452 177.584 0.135 0.000 1.160 318 A CA 0.146 52.296 52.037 0.188 0.000 0.781 318 A CB 0.241 19.435 19.000 0.322 0.000 0.842 318 A HN 0.100 nan 8.150 nan 0.000 0.475 319 L N 1.487 122.792 121.223 0.137 0.000 2.341 319 L HA 0.393 4.732 4.340 -0.001 0.000 0.278 319 L C -2.594 174.416 176.870 0.234 0.000 1.005 319 L CA -2.262 52.679 54.840 0.168 0.000 0.818 319 L CB 2.131 44.311 42.059 0.202 0.000 1.259 319 L HN 0.019 nan 8.230 nan 0.000 0.418 320 P HA 0.196 nan 4.420 nan 0.000 0.281 320 P C -0.537 176.551 177.300 -0.354 0.000 1.252 320 P CA -0.367 62.680 63.100 -0.087 0.000 0.778 320 P CB 1.270 32.867 31.700 -0.172 0.000 0.895 321 A N 5.921 128.453 122.820 -0.480 0.000 2.483 321 A HA 0.285 4.605 4.320 -0.001 0.000 0.238 321 A C -1.674 175.510 177.584 -0.667 0.000 1.070 321 A CA -0.989 50.463 52.037 -0.976 0.000 0.770 321 A CB -0.984 17.759 19.000 -0.429 0.000 1.008 321 A HN 0.450 nan 8.150 nan 0.000 0.497 322 P HA 0.278 nan 4.420 nan 0.000 0.230 322 P C 0.090 177.259 177.300 -0.217 0.000 1.791 322 P CA 0.289 63.191 63.100 -0.328 0.000 1.020 322 P CB -0.294 31.281 31.700 -0.208 0.000 1.977 323 A N 3.922 126.623 122.820 -0.198 0.000 2.366 323 A HA 0.254 4.573 4.320 -0.001 0.000 0.250 323 A C -1.008 176.518 177.584 -0.097 0.000 1.099 323 A CA -1.014 50.949 52.037 -0.124 0.000 0.794 323 A CB -0.716 18.218 19.000 -0.109 0.000 1.056 323 A HN 0.160 nan 8.150 nan 0.000 0.499 324 P HA -0.197 nan 4.420 nan 0.000 0.216 324 P C 1.255 178.516 177.300 -0.065 0.000 1.150 324 P CA 1.685 64.751 63.100 -0.058 0.000 0.837 324 P CB 0.064 31.737 31.700 -0.044 0.000 0.786 325 E N -0.310 119.848 120.200 -0.071 0.000 2.152 325 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 325 E C 1.873 178.414 176.600 -0.097 0.000 0.983 325 E CA 1.109 57.464 56.400 -0.076 0.000 0.818 325 E CB -1.381 28.276 29.700 -0.071 0.000 0.758 325 E HN 0.103 nan 8.360 nan 0.000 0.467 326 V N 1.878 121.722 119.914 -0.118 0.000 2.358 326 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 326 V C 2.671 178.685 176.094 -0.133 0.000 1.047 326 V CA 1.336 63.542 62.300 -0.156 0.000 1.035 326 V CB -0.531 31.171 31.823 -0.202 0.000 0.658 326 V HN 0.172 nan 8.190 nan 0.000 0.452 327 L N -0.215 120.950 121.223 -0.096 0.000 2.046 327 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 327 L C 2.622 179.455 176.870 -0.063 0.000 1.077 327 L CA 1.945 56.747 54.840 -0.063 0.000 0.747 327 L CB -0.617 41.414 42.059 -0.046 0.000 0.896 327 L HN 0.415 nan 8.230 nan 0.000 0.432 328 E N 0.603 120.764 120.200 -0.066 0.000 2.051 328 E HA -0.284 4.066 4.350 -0.001 0.000 0.192 328 E C 2.355 178.915 176.600 -0.066 0.000 0.991 328 E CA 1.254 57.619 56.400 -0.059 0.000 0.799 328 E CB 0.040 29.707 29.700 -0.055 0.000 0.748 328 E HN 0.295 nan 8.360 nan 0.000 0.449 329 R N 0.304 120.753 120.500 -0.085 0.000 2.120 329 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 329 R C 2.465 178.706 176.300 -0.099 0.000 1.123 329 R CA 0.868 56.909 56.100 -0.099 0.000 0.975 329 R CB -0.133 30.091 30.300 -0.126 0.000 0.866 329 R HN 0.226 nan 8.270 nan 0.000 0.446 330 L N -0.133 121.033 121.223 -0.096 0.000 2.141 330 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 330 L C 2.534 179.383 176.870 -0.036 0.000 1.094 330 L CA 1.274 56.073 54.840 -0.067 0.000 0.763 330 L CB -0.219 41.814 42.059 -0.043 0.000 0.908 330 L HN 0.193 nan 8.230 nan 0.000 0.437 331 R N -0.241 120.236 120.500 -0.039 0.000 2.127 331 R HA 0.129 4.468 4.340 -0.001 0.000 0.217 331 R C 1.156 177.441 176.300 -0.025 0.000 1.074 331 R CA 0.490 56.573 56.100 -0.028 0.000 0.991 331 R CB -0.062 30.217 30.300 -0.035 0.000 0.895 331 R HN 0.251 nan 8.270 nan 0.000 0.450 332 A N 0.000 122.799 122.820 -0.035 0.000 2.254 332 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 332 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 332 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 332 A HN 0.000 nan 8.150 nan 0.000 0.486