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 2zrw_1_B DATA FIRST_RESID 3 DATA SEQUENCE DIVNRKVEHV EIAAFENVDG LSSSTFLNDV ILVHQGFPGI SFSEINTKTK DATA SEQUENCE FFRKEISVPV MVTGMTGGRN ELGRINKIIA EVAEKFGIPM GVGSQRVAIE DATA SEQUENCE KAEARESFAI VRKVAPTIPI IANLGMPQLV KGYGLKEFQD AIQMIEADAI DATA SEQUENCE AVHLNPAQEV FQPEGEPEYQ IYALEKLRDI SKELSVPIIV KESGNGISME DATA SEQUENCE TAKLLYSYGI KNFDTSGQGG TNWIAIEMIR DIRRGNWKAE SAKNFLDWGV DATA SEQUENCE PTAASIMEVR YSVPDSFLVG SGGIRSGLDA AKAIALGADI AGMALPVLKS DATA SEQUENCE AIEGKESLEQ FFRKIIFELK AAMMLTGSKD VDALKKTSIV ILGKLKEWAE DATA SEQUENCE YRGINLSIYE KVRK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.295 176.300 -0.008 0.000 2.045 3 D CA 0.000 54.000 54.000 0.000 0.000 0.868 3 D CB 0.000 40.802 40.800 0.003 0.000 0.688 4 I N 1.389 121.962 120.570 0.004 0.000 2.208 4 I HA -0.179 3.992 4.170 0.002 0.000 0.245 4 I C 2.243 178.360 176.117 -0.001 0.000 1.097 4 I CA 1.771 63.073 61.300 0.004 0.000 1.363 4 I CB 0.052 38.070 38.000 0.029 0.000 1.051 4 I HN 0.117 nan 8.210 nan 0.000 0.413 5 V N -0.132 119.789 119.914 0.012 0.000 2.490 5 V HA -0.282 3.839 4.120 0.002 0.000 0.250 5 V C 1.911 177.998 176.094 -0.011 0.000 1.061 5 V CA 2.563 64.869 62.300 0.011 0.000 1.064 5 V CB -1.143 30.692 31.823 0.020 0.000 0.670 5 V HN 0.539 nan 8.190 nan 0.000 0.461 6 N N 0.333 119.021 118.700 -0.020 0.000 2.106 6 N HA -0.166 4.575 4.740 0.002 0.000 0.188 6 N C 2.090 177.557 175.510 -0.072 0.000 1.029 6 N CA 1.694 54.726 53.050 -0.031 0.000 0.848 6 N CB -0.336 38.137 38.487 -0.023 0.000 1.007 6 N HN 0.572 nan 8.380 nan 0.000 0.423 7 R N 0.898 121.328 120.500 -0.117 0.000 2.083 7 R HA -0.165 4.176 4.340 0.002 0.000 0.237 7 R C 1.683 177.761 176.300 -0.370 0.000 1.137 7 R CA 1.541 57.474 56.100 -0.278 0.000 0.951 7 R CB -0.008 30.128 30.300 -0.275 0.000 0.851 7 R HN -0.015 nan 8.270 nan 0.000 0.434 8 K N 0.128 120.431 120.400 -0.160 0.000 2.020 8 K HA -0.159 4.162 4.320 0.002 0.000 0.212 8 K C 1.949 178.554 176.600 0.008 0.000 1.050 8 K CA 1.705 57.977 56.287 -0.025 0.000 0.929 8 K CB -0.680 31.837 32.500 0.029 0.000 0.714 8 K HN 0.264 nan 8.250 nan 0.000 0.443 9 V N -0.055 119.852 119.914 -0.011 0.000 2.427 9 V HA -0.206 3.915 4.120 0.002 0.000 0.248 9 V C 1.981 178.090 176.094 0.024 0.000 1.051 9 V CA 2.091 64.399 62.300 0.013 0.000 1.048 9 V CB -0.215 31.616 31.823 0.013 0.000 0.666 9 V HN 0.409 nan 8.190 nan 0.000 0.456 10 E N -0.635 119.562 120.200 -0.006 0.000 2.085 10 E HA -0.276 4.075 4.350 0.002 0.000 0.194 10 E C 2.059 178.711 176.600 0.087 0.000 0.994 10 E CA 1.893 58.302 56.400 0.015 0.000 0.801 10 E CB -0.333 29.353 29.700 -0.024 0.000 0.743 10 E HN 0.882 nan 8.360 nan 0.000 0.453 11 H N -0.833 118.272 119.070 0.058 0.000 2.290 11 H HA -0.142 4.415 4.556 0.001 0.000 0.298 11 H C 2.309 177.628 175.328 -0.016 0.000 1.087 11 H CA 1.360 57.455 56.048 0.078 0.000 1.291 11 H CB 0.089 30.008 29.762 0.263 0.000 1.369 11 H HN 0.053 nan 8.280 nan 0.000 0.492 12 V N 1.122 121.114 119.914 0.131 0.000 2.332 12 V HA -0.273 3.848 4.120 0.002 0.000 0.248 12 V C 2.439 178.439 176.094 -0.158 0.000 1.055 12 V CA 2.155 64.441 62.300 -0.023 0.000 1.038 12 V CB -0.442 31.372 31.823 -0.015 0.000 0.651 12 V HN 0.538 nan 8.190 nan 0.000 0.450 13 E N 0.160 120.324 120.200 -0.061 0.000 2.047 13 E HA -0.205 4.146 4.350 0.002 0.000 0.191 13 E C 2.218 178.785 176.600 -0.055 0.000 0.987 13 E CA 1.808 58.199 56.400 -0.015 0.000 0.799 13 E CB -0.169 29.611 29.700 0.134 0.000 0.752 13 E HN 0.617 nan 8.360 nan 0.000 0.449 14 I N 1.380 121.925 120.570 -0.042 0.000 2.202 14 I HA -0.228 3.943 4.170 0.002 0.000 0.242 14 I C 2.778 178.784 176.117 -0.184 0.000 1.091 14 I CA 1.097 62.353 61.300 -0.073 0.000 1.368 14 I CB -0.414 37.548 38.000 -0.062 0.000 1.058 14 I HN 0.146 nan 8.210 nan 0.000 0.410 15 A N 0.803 123.466 122.820 -0.261 0.000 1.877 15 A HA -0.164 4.157 4.320 0.002 0.000 0.216 15 A C 2.529 179.917 177.584 -0.325 0.000 1.186 15 A CA 1.994 53.835 52.037 -0.327 0.000 0.620 15 A CB -0.891 17.909 19.000 -0.334 0.000 0.822 15 A HN 0.430 nan 8.150 nan 0.000 0.443 16 A N -1.634 120.903 122.820 -0.471 0.000 1.930 16 A HA 0.143 4.464 4.320 0.002 0.000 0.217 16 A C 1.771 179.000 177.584 -0.591 0.000 1.175 16 A CA 1.406 53.022 52.037 -0.702 0.000 0.627 16 A CB -0.493 17.775 19.000 -1.220 0.000 0.815 16 A HN 0.565 nan 8.150 nan 0.000 0.443 17 F N -0.700 119.209 119.950 -0.068 0.000 2.746 17 F HA 0.248 4.776 4.527 0.001 0.000 0.313 17 F C 0.830 176.595 175.800 -0.059 0.000 1.095 17 F CA -0.513 57.453 58.000 -0.057 0.000 1.224 17 F CB 0.475 39.449 39.000 -0.045 0.000 1.060 17 F HN 0.028 nan 8.300 nan 0.000 0.584 18 E N 0.751 120.976 120.200 0.043 0.000 2.254 18 E HA 0.137 4.488 4.350 0.002 0.000 0.258 18 E C -0.779 175.795 176.600 -0.043 0.000 1.033 18 E CA -0.748 55.653 56.400 0.002 0.000 0.893 18 E CB 0.988 30.675 29.700 -0.021 0.000 1.204 18 E HN -0.156 nan 8.360 nan 0.000 0.425 19 N N 1.283 119.958 118.700 -0.042 0.000 2.807 19 N HA 0.042 4.783 4.740 0.002 0.000 0.259 19 N C 0.014 175.476 175.510 -0.078 0.000 1.149 19 N CA -0.025 52.994 53.050 -0.051 0.000 1.042 19 N CB -0.106 38.362 38.487 -0.033 0.000 1.367 19 N HN 0.310 nan 8.380 nan 0.000 0.516 20 V N -1.351 118.494 119.914 -0.114 0.000 3.432 20 V HA 0.346 4.467 4.120 0.002 0.000 0.298 20 V C 0.300 176.304 176.094 -0.149 0.000 1.464 20 V CA -0.430 61.778 62.300 -0.154 0.000 1.046 20 V CB 0.033 31.711 31.823 -0.242 0.000 0.887 20 V HN 0.207 nan 8.190 nan 0.000 0.441 21 D N 2.301 122.631 120.400 -0.116 0.000 2.365 21 D HA 0.478 5.119 4.640 0.002 0.000 0.237 21 D C 1.369 177.633 176.300 -0.059 0.000 1.190 21 D CA 1.138 55.081 54.000 -0.094 0.000 0.867 21 D CB 0.453 41.204 40.800 -0.081 0.000 1.050 21 D HN 0.671 nan 8.370 nan 0.000 0.491 22 G N 3.997 112.766 108.800 -0.051 0.000 2.198 22 G HA2 -0.247 3.714 3.960 0.002 0.000 0.260 22 G HA3 -0.247 3.714 3.960 0.002 0.000 0.260 22 G C 0.386 175.271 174.900 -0.026 0.000 1.025 22 G CA -0.048 45.035 45.100 -0.029 0.000 0.769 22 G HN 0.558 nan 8.290 nan 0.000 0.507 23 L N 0.744 121.943 121.223 -0.040 0.000 2.530 23 L HA 0.308 4.649 4.340 0.002 0.000 0.273 23 L C 1.252 178.111 176.870 -0.018 0.000 1.141 23 L CA 1.268 56.087 54.840 -0.034 0.000 0.905 23 L CB 0.050 42.077 42.059 -0.052 0.000 1.202 23 L HN 0.599 nan 8.230 nan 0.000 0.473 24 S N 1.535 117.231 115.700 -0.007 0.000 3.358 24 S HA -0.185 4.286 4.470 0.002 0.000 0.309 24 S C 0.345 174.955 174.600 0.016 0.000 1.247 24 S CA 1.210 59.414 58.200 0.006 0.000 0.961 24 S CB -1.409 61.794 63.200 0.004 0.000 1.074 24 S HN 0.953 nan 8.310 nan 0.000 0.625 25 S N -0.868 114.839 115.700 0.011 0.000 2.709 25 S HA 0.886 5.357 4.470 0.002 0.000 0.302 25 S C -0.503 174.107 174.600 0.017 0.000 1.127 25 S CA -0.062 58.144 58.200 0.009 0.000 0.905 25 S CB 2.480 65.678 63.200 -0.002 0.000 1.151 25 S HN 0.645 nan 8.310 nan 0.000 0.510 26 S N -0.498 115.203 115.700 0.002 0.000 2.535 26 S HA 0.480 4.951 4.470 0.002 0.000 0.272 26 S C 0.476 175.061 174.600 -0.026 0.000 1.149 26 S CA -0.005 58.225 58.200 0.050 0.000 0.888 26 S CB 1.277 64.592 63.200 0.193 0.000 1.110 26 S HN 1.170 nan 8.310 nan 0.000 0.463 27 T N 1.174 115.737 114.554 0.015 0.000 3.067 27 T HA 0.227 4.578 4.350 0.002 0.000 0.261 27 T C 1.094 175.816 174.700 0.037 0.000 1.110 27 T CA 0.761 62.839 62.100 -0.037 0.000 1.113 27 T CB -0.864 68.000 68.868 -0.007 0.000 0.917 27 T HN 0.886 nan 8.240 nan 0.000 0.499 28 F N -0.562 119.319 119.950 -0.116 0.000 2.871 28 F HA -0.252 4.276 4.527 0.002 0.000 0.326 28 F C 1.242 176.988 175.800 -0.090 0.000 0.675 28 F CA -0.091 57.838 58.000 -0.118 0.000 1.188 28 F CB -1.845 37.041 39.000 -0.189 0.000 1.567 28 F HN 0.206 nan 8.300 nan 0.000 0.325 29 L N -0.149 121.131 121.223 0.094 0.000 2.291 29 L HA -0.161 4.180 4.340 0.002 0.000 0.214 29 L C 1.931 178.812 176.870 0.018 0.000 1.120 29 L CA 1.066 55.930 54.840 0.039 0.000 0.799 29 L CB -0.447 41.627 42.059 0.025 0.000 0.925 29 L HN 0.201 nan 8.230 nan 0.000 0.446 30 N N 0.076 118.783 118.700 0.012 0.000 2.348 30 N HA -0.177 4.564 4.740 0.002 0.000 0.185 30 N C 1.104 176.592 175.510 -0.036 0.000 1.019 30 N CA 1.087 54.129 53.050 -0.014 0.000 0.880 30 N CB -0.220 38.254 38.487 -0.022 0.000 0.965 30 N HN 0.305 nan 8.380 nan 0.000 0.437 31 D N -0.252 120.117 120.400 -0.052 0.000 2.355 31 D HA 0.046 4.687 4.640 0.002 0.000 0.218 31 D C -0.122 176.157 176.300 -0.036 0.000 1.004 31 D CA 0.236 54.191 54.000 -0.076 0.000 0.880 31 D CB 0.554 41.266 40.800 -0.146 0.000 0.911 31 D HN -0.028 nan 8.370 nan 0.000 0.528 32 V N 1.838 121.744 119.914 -0.012 0.000 2.370 32 V HA 0.372 4.493 4.120 0.002 0.000 0.283 32 V C 0.174 176.271 176.094 0.006 0.000 1.023 32 V CA -0.630 61.672 62.300 0.003 0.000 0.857 32 V CB 1.962 33.793 31.823 0.014 0.000 0.985 32 V HN -0.122 nan 8.190 nan 0.000 0.443 33 I N 5.514 126.091 120.570 0.010 0.000 2.418 33 I HA 0.402 4.573 4.170 0.002 0.000 0.287 33 I C -0.410 175.721 176.117 0.024 0.000 1.008 33 I CA -0.489 60.820 61.300 0.014 0.000 1.104 33 I CB 1.898 39.905 38.000 0.011 0.000 1.264 33 I HN 0.380 nan 8.210 nan 0.000 0.438 34 L N 6.511 127.750 121.223 0.026 0.000 2.360 34 L HA 0.282 4.623 4.340 0.002 0.000 0.276 34 L C -0.066 176.831 176.870 0.046 0.000 1.121 34 L CA -0.697 54.162 54.840 0.032 0.000 0.845 34 L CB 0.707 42.783 42.059 0.027 0.000 1.143 34 L HN 0.295 nan 8.230 nan 0.000 0.452 35 V N 2.776 122.717 119.914 0.044 0.000 2.479 35 V HA -0.052 4.069 4.120 0.002 0.000 0.281 35 V C 0.375 176.513 176.094 0.074 0.000 1.031 35 V CA -0.260 62.074 62.300 0.057 0.000 1.038 35 V CB 0.372 32.217 31.823 0.037 0.000 0.981 35 V HN 0.613 nan 8.190 nan 0.000 0.478 36 H N 5.537 124.612 119.070 0.008 0.000 2.764 36 H HA 0.231 4.787 4.556 0.001 0.000 0.341 36 H C -0.126 175.212 175.328 0.017 0.000 1.072 36 H CA 0.091 56.144 56.048 0.009 0.000 1.444 36 H CB 0.632 30.399 29.762 0.008 0.000 1.458 36 H HN 0.557 nan 8.280 nan 0.000 0.572 37 Q N 4.221 123.661 119.800 -0.600 0.000 2.425 37 Q HA 0.214 4.555 4.340 0.002 0.000 0.254 37 Q C 1.149 176.785 176.000 -0.608 0.000 1.032 37 Q CA 0.079 55.617 55.803 -0.443 0.000 0.798 37 Q CB 1.620 30.247 28.738 -0.184 0.000 1.210 37 Q HN 1.089 nan 8.270 nan 0.000 0.491 38 G N 1.684 110.223 108.800 -0.435 0.000 2.448 38 G HA2 -0.209 3.752 3.960 0.002 0.000 0.219 38 G HA3 -0.209 3.752 3.960 0.002 0.000 0.219 38 G C 0.171 175.079 174.900 0.014 0.000 1.127 38 G CA 0.381 45.407 45.100 -0.123 0.000 0.766 38 G HN 0.459 nan 8.290 nan 0.000 0.552 39 F N 1.422 121.316 119.950 -0.094 0.000 2.363 39 F HA 0.486 5.014 4.527 0.002 0.000 0.366 39 F C -1.508 174.255 175.800 -0.060 0.000 1.083 39 F CA -2.508 55.462 58.000 -0.051 0.000 1.176 39 F CB 1.996 40.979 39.000 -0.029 0.000 1.432 39 F HN -0.108 nan 8.300 nan 0.000 0.482 40 P HA 0.020 nan 4.420 nan 0.000 0.216 40 P C 1.071 178.246 177.300 -0.207 0.000 1.150 40 P CA 1.951 64.904 63.100 -0.245 0.000 0.837 40 P CB 0.133 31.699 31.700 -0.223 0.000 0.786 41 G N -0.757 107.778 108.800 -0.441 0.000 2.141 41 G HA2 -0.200 3.761 3.960 0.002 0.000 0.242 41 G HA3 -0.200 3.761 3.960 0.002 0.000 0.242 41 G C 0.142 174.992 174.900 -0.084 0.000 0.982 41 G CA 0.246 45.299 45.100 -0.078 0.000 0.662 41 G HN 0.553 nan 8.290 nan 0.000 0.527 42 I N -3.493 116.977 120.570 -0.167 0.000 3.279 42 I HA 0.877 5.048 4.170 0.002 0.000 0.315 42 I C -0.375 175.689 176.117 -0.089 0.000 1.225 42 I CA -0.938 60.307 61.300 -0.092 0.000 0.947 42 I CB 1.811 39.767 38.000 -0.074 0.000 1.293 42 I HN 0.231 nan 8.210 nan 0.000 0.468 43 S N 0.853 116.532 115.700 -0.035 0.000 2.549 43 S HA 0.456 4.927 4.470 0.002 0.000 0.297 43 S C 0.384 175.016 174.600 0.054 0.000 1.115 43 S CA -0.537 57.673 58.200 0.016 0.000 1.059 43 S CB 1.107 64.323 63.200 0.027 0.000 1.046 43 S HN 0.672 nan 8.310 nan 0.000 0.506 44 F N 3.858 123.791 119.950 -0.028 0.000 2.120 44 F HA -0.139 4.389 4.527 0.001 0.000 0.300 44 F C 2.577 178.378 175.800 0.002 0.000 1.095 44 F CA 2.477 60.470 58.000 -0.012 0.000 1.249 44 F CB -0.364 38.644 39.000 0.014 0.000 0.995 44 F HN 0.746 nan 8.300 nan 0.000 0.480 45 S N -0.274 115.533 115.700 0.178 0.000 2.515 45 S HA -0.173 4.298 4.470 0.002 0.000 0.231 45 S C 1.493 176.096 174.600 0.004 0.000 0.987 45 S CA 0.785 59.047 58.200 0.103 0.000 0.936 45 S CB -0.826 62.450 63.200 0.127 0.000 0.766 45 S HN 0.773 nan 8.310 nan 0.000 0.528 46 E N 0.788 120.975 120.200 -0.022 0.000 2.489 46 E HA 0.200 4.551 4.350 0.002 0.000 0.193 46 E C 0.123 176.675 176.600 -0.080 0.000 1.057 46 E CA -0.362 56.014 56.400 -0.039 0.000 0.866 46 E CB -0.362 29.325 29.700 -0.023 0.000 0.916 46 E HN 0.536 nan 8.360 nan 0.000 0.500 47 I N 2.847 123.326 120.570 -0.152 0.000 2.668 47 I HA -0.051 4.120 4.170 0.002 0.000 0.285 47 I C 0.027 176.061 176.117 -0.138 0.000 1.168 47 I CA -0.064 61.123 61.300 -0.188 0.000 1.424 47 I CB 0.055 37.848 38.000 -0.344 0.000 1.377 47 I HN 0.089 nan 8.210 nan 0.000 0.560 48 N N 4.611 123.253 118.700 -0.096 0.000 2.444 48 N HA 0.200 4.941 4.740 0.002 0.000 0.262 48 N C 0.443 175.918 175.510 -0.058 0.000 0.974 48 N CA -0.565 52.447 53.050 -0.064 0.000 0.933 48 N CB 1.143 39.605 38.487 -0.042 0.000 1.137 48 N HN 0.617 nan 8.380 nan 0.000 0.498 49 T N -0.414 114.110 114.554 -0.050 0.000 3.069 49 T HA 0.252 4.603 4.350 0.002 0.000 0.252 49 T C 0.475 175.166 174.700 -0.015 0.000 1.053 49 T CA -0.065 62.013 62.100 -0.037 0.000 0.964 49 T CB -0.118 68.727 68.868 -0.039 0.000 1.005 49 T HN 0.282 nan 8.240 nan 0.000 0.532 50 K N 1.493 121.887 120.400 -0.011 0.000 2.355 50 K HA 0.450 4.771 4.320 0.002 0.000 0.270 50 K C -0.102 176.504 176.600 0.010 0.000 1.003 50 K CA 0.132 56.420 56.287 0.001 0.000 0.957 50 K CB 0.792 33.292 32.500 -0.001 0.000 0.939 50 K HN 0.173 nan 8.250 nan 0.000 0.482 51 T N 1.194 115.764 114.554 0.026 0.000 2.739 51 T HA 0.325 4.676 4.350 0.002 0.000 0.303 51 T C -1.766 172.964 174.700 0.051 0.000 1.389 51 T CA -1.017 61.106 62.100 0.039 0.000 1.001 51 T CB 0.894 69.796 68.868 0.058 0.000 1.436 51 T HN 0.377 nan 8.240 nan 0.000 0.500 52 K N 1.165 121.587 120.400 0.037 0.000 2.143 52 K HA 0.646 4.967 4.320 0.002 0.000 0.272 52 K C -1.179 175.425 176.600 0.007 0.000 1.001 52 K CA -0.326 55.963 56.287 0.004 0.000 0.915 52 K CB 0.655 33.117 32.500 -0.064 0.000 1.047 52 K HN 0.426 nan 8.250 nan 0.000 0.458 53 F N 4.706 124.548 119.950 -0.180 0.000 2.646 53 F HA 0.312 4.840 4.527 0.002 0.000 0.364 53 F C -0.411 175.214 175.800 -0.292 0.000 1.137 53 F CA -0.725 57.078 58.000 -0.328 0.000 1.085 53 F CB -0.107 38.832 39.000 -0.101 0.000 1.331 53 F HN 0.699 nan 8.300 nan 0.000 0.472 54 F N 1.327 120.983 119.950 -0.490 0.000 2.640 54 F HA -0.452 4.075 4.527 0.001 0.000 0.227 54 F C 1.658 177.377 175.800 -0.134 0.000 1.481 54 F CA 1.383 59.188 58.000 -0.326 0.000 1.964 54 F CB -0.742 38.103 39.000 -0.257 0.000 0.564 54 F HN 0.342 nan 8.300 nan 0.000 0.224 55 R N 1.049 121.660 120.500 0.185 0.000 2.317 55 R HA 0.173 4.514 4.340 0.002 0.000 0.208 55 R C -0.242 176.111 176.300 0.087 0.000 0.914 55 R CA 0.358 56.514 56.100 0.093 0.000 1.060 55 R CB 0.098 30.441 30.300 0.071 0.000 1.015 55 R HN 0.310 nan 8.270 nan 0.000 0.498 56 K N 0.768 121.245 120.400 0.127 0.000 2.185 56 K HA 0.231 4.552 4.320 0.002 0.000 0.240 56 K C -0.527 176.126 176.600 0.089 0.000 0.983 56 K CA -0.608 55.743 56.287 0.107 0.000 0.873 56 K CB 1.936 34.516 32.500 0.134 0.000 1.118 56 K HN -0.101 nan 8.250 nan 0.000 0.441 57 E N 2.324 122.560 120.200 0.059 0.000 2.191 57 E HA 0.325 4.676 4.350 0.002 0.000 0.278 57 E C -0.860 175.764 176.600 0.039 0.000 0.972 57 E CA -0.629 55.799 56.400 0.046 0.000 0.804 57 E CB 0.979 30.694 29.700 0.026 0.000 1.110 57 E HN 0.473 nan 8.360 nan 0.000 0.394 58 I N -0.034 120.559 120.570 0.038 0.000 2.797 58 I HA 0.404 4.574 4.170 0.002 0.000 0.307 58 I C 0.500 176.619 176.117 0.004 0.000 1.033 58 I CA -0.756 60.548 61.300 0.007 0.000 1.071 58 I CB 2.130 40.118 38.000 -0.020 0.000 1.255 58 I HN 0.269 nan 8.210 nan 0.000 0.445 59 S N 1.734 117.429 115.700 -0.009 0.000 2.461 59 S HA 0.203 4.674 4.470 0.002 0.000 0.228 59 S C 0.374 174.974 174.600 -0.000 0.000 1.005 59 S CA 0.303 58.502 58.200 -0.002 0.000 0.942 59 S CB -0.021 63.183 63.200 0.006 0.000 0.776 59 S HN 0.470 nan 8.310 nan 0.000 0.514 60 V N 2.234 122.144 119.914 -0.008 0.000 2.924 60 V HA 0.297 4.418 4.120 0.002 0.000 0.300 60 V C -2.638 173.454 176.094 -0.003 0.000 1.227 60 V CA -1.648 60.645 62.300 -0.011 0.000 0.954 60 V CB 2.585 34.394 31.823 -0.023 0.000 1.055 60 V HN -0.072 nan 8.190 nan 0.000 0.429 61 P HA 0.232 nan 4.420 nan 0.000 0.220 61 P C -0.719 176.603 177.300 0.037 0.000 1.778 61 P CA 0.110 63.236 63.100 0.043 0.000 0.912 61 P CB 0.237 31.960 31.700 0.039 0.000 1.861 62 V N 2.197 122.118 119.914 0.011 0.000 2.841 62 V HA 0.553 4.674 4.120 0.002 0.000 0.310 62 V C 0.183 176.262 176.094 -0.024 0.000 1.090 62 V CA -0.792 61.514 62.300 0.009 0.000 0.930 62 V CB 2.492 34.314 31.823 -0.002 0.000 1.014 62 V HN 0.246 nan 8.190 nan 0.000 0.425 63 M N 3.070 122.678 119.600 0.015 0.000 2.591 63 M HA 0.854 5.335 4.480 0.002 0.000 0.306 63 M C -1.507 174.829 176.300 0.060 0.000 1.190 63 M CA -0.764 54.524 55.300 -0.020 0.000 0.889 63 M CB 2.249 34.837 32.600 -0.019 0.000 1.728 63 M HN 0.241 nan 8.290 nan 0.000 0.458 64 V N 2.424 122.376 119.914 0.064 0.000 2.432 64 V HA 0.322 4.443 4.120 0.002 0.000 0.271 64 V C 0.721 176.876 176.094 0.102 0.000 1.046 64 V CA -0.316 62.063 62.300 0.131 0.000 0.945 64 V CB 0.622 32.550 31.823 0.175 0.000 0.992 64 V HN 1.015 nan 8.190 nan 0.000 0.471 65 T N 2.562 117.181 114.554 0.109 0.000 2.849 65 T HA 0.531 4.882 4.350 0.002 0.000 0.284 65 T C 0.664 175.422 174.700 0.097 0.000 1.004 65 T CA -0.094 62.070 62.100 0.106 0.000 1.021 65 T CB 1.365 70.294 68.868 0.102 0.000 1.013 65 T HN 0.911 nan 8.240 nan 0.000 0.527 66 G N 0.481 109.337 108.800 0.093 0.000 2.432 66 G HA2 0.431 4.392 3.960 0.002 0.000 0.239 66 G HA3 0.431 4.392 3.960 0.002 0.000 0.239 66 G C 0.141 175.085 174.900 0.073 0.000 1.291 66 G CA -0.455 44.699 45.100 0.091 0.000 0.863 66 G HN 0.836 nan 8.290 nan 0.000 0.560 67 M N 0.221 119.874 119.600 0.089 0.000 2.146 67 M HA 0.203 4.684 4.480 0.002 0.000 0.194 67 M C 0.949 177.309 176.300 0.100 0.000 1.652 67 M CA 0.291 55.643 55.300 0.087 0.000 0.986 67 M CB 1.037 33.681 32.600 0.074 0.000 1.496 67 M HN 0.583 nan 8.290 nan 0.000 0.576 68 T N -0.834 113.772 114.554 0.087 0.000 2.654 68 T HA 0.743 5.094 4.350 0.002 0.000 0.289 68 T C -1.434 173.214 174.700 -0.086 0.000 1.062 68 T CA 0.230 62.356 62.100 0.043 0.000 1.041 68 T CB 2.106 70.979 68.868 0.008 0.000 1.417 68 T HN 0.634 nan 8.240 nan 0.000 0.510 69 G N -1.468 107.178 108.800 -0.257 0.000 2.334 69 G HA2 0.458 4.419 3.960 0.002 0.000 0.566 69 G HA3 0.458 4.419 3.960 0.002 0.000 0.566 69 G C 0.340 175.018 174.900 -0.371 0.000 1.413 69 G CA 0.500 45.132 45.100 -0.780 0.000 0.993 69 G HN 1.936 nan 8.290 nan 0.000 0.642 70 G N -0.832 107.766 108.800 -0.338 0.000 2.260 70 G HA2 0.208 4.169 3.960 0.002 0.000 0.179 70 G HA3 0.208 4.169 3.960 0.002 0.000 0.179 70 G C 0.228 175.115 174.900 -0.022 0.000 1.002 70 G CA 0.888 45.980 45.100 -0.013 0.000 0.677 70 G HN 1.302 nan 8.290 nan 0.000 0.486 71 R N -0.636 119.819 120.500 -0.075 0.000 2.690 71 R HA 0.355 4.696 4.340 0.002 0.000 0.269 71 R C 0.806 177.071 176.300 -0.058 0.000 1.037 71 R CA -0.397 55.678 56.100 -0.042 0.000 0.877 71 R CB 0.097 30.384 30.300 -0.022 0.000 1.255 71 R HN -0.029 nan 8.270 nan 0.000 0.467 72 N N 1.702 120.382 118.700 -0.034 0.000 2.037 72 N HA -0.241 4.500 4.740 0.002 0.000 0.196 72 N C 1.136 176.625 175.510 -0.035 0.000 1.034 72 N CA 2.189 55.220 53.050 -0.031 0.000 0.861 72 N CB 0.025 38.503 38.487 -0.015 0.000 1.039 72 N HN 0.635 nan 8.380 nan 0.000 0.427 73 E N 0.353 120.538 120.200 -0.025 0.000 2.274 73 E HA -0.106 4.245 4.350 0.002 0.000 0.194 73 E C 1.711 178.293 176.600 -0.030 0.000 0.996 73 E CA 0.571 56.960 56.400 -0.017 0.000 0.840 73 E CB -0.323 29.377 29.700 -0.001 0.000 0.772 73 E HN 0.192 nan 8.360 nan 0.000 0.491 74 L N 1.374 122.566 121.223 -0.052 0.000 2.131 74 L HA 0.096 4.437 4.340 0.002 0.000 0.206 74 L C 2.575 179.375 176.870 -0.118 0.000 1.087 74 L CA 1.810 56.602 54.840 -0.080 0.000 0.767 74 L CB -1.153 40.849 42.059 -0.096 0.000 0.917 74 L HN 0.290 nan 8.230 nan 0.000 0.441 75 G N 0.080 108.803 108.800 -0.128 0.000 2.408 75 G HA2 -0.276 3.685 3.960 0.002 0.000 0.217 75 G HA3 -0.276 3.685 3.960 0.002 0.000 0.217 75 G C 1.709 176.568 174.900 -0.068 0.000 1.150 75 G CA 0.854 45.878 45.100 -0.127 0.000 0.776 75 G HN 0.486 nan 8.290 nan 0.000 0.542 76 R N 0.214 120.687 120.500 -0.044 0.000 2.115 76 R HA 0.187 4.528 4.340 0.002 0.000 0.230 76 R C 2.208 178.499 176.300 -0.016 0.000 1.111 76 R CA 1.150 57.237 56.100 -0.021 0.000 0.976 76 R CB -0.629 29.664 30.300 -0.011 0.000 0.870 76 R HN 0.377 nan 8.270 nan 0.000 0.445 77 I N 1.380 121.934 120.570 -0.026 0.000 2.202 77 I HA -0.229 3.942 4.170 0.002 0.000 0.242 77 I C 1.607 177.714 176.117 -0.017 0.000 1.091 77 I CA 1.244 62.530 61.300 -0.023 0.000 1.368 77 I CB -0.468 37.512 38.000 -0.034 0.000 1.058 77 I HN 0.245 nan 8.210 nan 0.000 0.410 78 N N 0.939 119.618 118.700 -0.035 0.000 2.149 78 N HA -0.226 4.515 4.740 0.002 0.000 0.188 78 N C 1.751 177.266 175.510 0.010 0.000 1.019 78 N CA 1.224 54.262 53.050 -0.020 0.000 0.857 78 N CB -0.256 38.190 38.487 -0.069 0.000 0.997 78 N HN 0.338 nan 8.380 nan 0.000 0.426 79 K N 0.673 121.075 120.400 0.004 0.000 2.025 79 K HA -0.005 4.316 4.320 0.002 0.000 0.207 79 K C 2.022 178.646 176.600 0.040 0.000 1.049 79 K CA 0.744 57.044 56.287 0.021 0.000 0.933 79 K CB -0.096 32.411 32.500 0.012 0.000 0.714 79 K HN 0.087 nan 8.250 nan 0.000 0.438 80 I N 1.198 121.789 120.570 0.035 0.000 2.163 80 I HA -0.323 3.848 4.170 0.002 0.000 0.243 80 I C 2.310 178.476 176.117 0.083 0.000 1.085 80 I CA 1.294 62.625 61.300 0.052 0.000 1.347 80 I CB -0.249 37.770 38.000 0.031 0.000 1.044 80 I HN 0.179 nan 8.210 nan 0.000 0.408 81 I N 0.753 121.367 120.570 0.073 0.000 2.127 81 I HA -0.320 3.851 4.170 0.002 0.000 0.241 81 I C 2.824 179.026 176.117 0.143 0.000 1.075 81 I CA 1.528 62.899 61.300 0.119 0.000 1.334 81 I CB -0.573 37.481 38.000 0.091 0.000 1.040 81 I HN 0.205 nan 8.210 nan 0.000 0.405 82 A N 1.158 124.038 122.820 0.098 0.000 1.902 82 A HA -0.250 4.071 4.320 0.002 0.000 0.217 82 A C 2.281 179.922 177.584 0.095 0.000 1.181 82 A CA 2.041 54.131 52.037 0.088 0.000 0.623 82 A CB -0.776 18.264 19.000 0.066 0.000 0.818 82 A HN 0.666 nan 8.150 nan 0.000 0.443 83 E N -0.247 120.011 120.200 0.097 0.000 2.152 83 E HA -0.086 4.265 4.350 0.002 0.000 0.192 83 E C 1.682 178.368 176.600 0.144 0.000 0.983 83 E CA 1.432 57.890 56.400 0.097 0.000 0.818 83 E CB -0.433 29.313 29.700 0.077 0.000 0.758 83 E HN 0.314 nan 8.360 nan 0.000 0.467 84 V N 1.875 121.915 119.914 0.209 0.000 2.379 84 V HA -0.158 3.963 4.120 0.002 0.000 0.245 84 V C 2.665 178.982 176.094 0.371 0.000 1.044 84 V CA 1.645 64.156 62.300 0.352 0.000 1.036 84 V CB -0.629 31.448 31.823 0.423 0.000 0.664 84 V HN 0.457 nan 8.190 nan 0.000 0.453 85 A N 0.231 123.194 122.820 0.239 0.000 1.940 85 A HA -0.278 4.043 4.320 0.002 0.000 0.219 85 A C 2.178 179.798 177.584 0.061 0.000 1.176 85 A CA 2.188 54.268 52.037 0.072 0.000 0.631 85 A CB -0.472 18.549 19.000 0.035 0.000 0.814 85 A HN 0.594 nan 8.150 nan 0.000 0.446 86 E N 0.327 120.573 120.200 0.077 0.000 2.051 86 E HA -0.207 4.144 4.350 0.002 0.000 0.192 86 E C 1.993 178.609 176.600 0.028 0.000 0.991 86 E CA 1.893 58.319 56.400 0.042 0.000 0.799 86 E CB -0.280 29.445 29.700 0.042 0.000 0.748 86 E HN 0.576 nan 8.360 nan 0.000 0.449 87 K N -1.106 119.322 120.400 0.045 0.000 2.113 87 K HA -0.156 4.165 4.320 0.002 0.000 0.208 87 K C 1.502 178.000 176.600 -0.171 0.000 1.047 87 K CA 1.599 57.850 56.287 -0.060 0.000 0.928 87 K CB -0.257 32.211 32.500 -0.053 0.000 0.716 87 K HN 0.199 nan 8.250 nan 0.000 0.446 88 F N -0.299 119.621 119.950 -0.050 0.000 2.776 88 F HA 0.217 4.745 4.527 0.002 0.000 0.300 88 F C 1.217 176.946 175.800 -0.119 0.000 1.116 88 F CA 0.615 58.558 58.000 -0.096 0.000 1.375 88 F CB 0.838 39.722 39.000 -0.192 0.000 1.109 88 F HN 0.255 nan 8.300 nan 0.000 0.585 89 G N 2.177 110.992 108.800 0.024 0.000 2.225 89 G HA2 -0.277 3.684 3.960 0.002 0.000 0.264 89 G HA3 -0.277 3.684 3.960 0.002 0.000 0.264 89 G C 0.111 174.978 174.900 -0.055 0.000 1.060 89 G CA 0.356 45.446 45.100 -0.018 0.000 0.833 89 G HN 0.452 nan 8.290 nan 0.000 0.498 90 I N -2.384 118.127 120.570 -0.099 0.000 2.530 90 I HA 0.728 4.899 4.170 0.002 0.000 0.297 90 I C -2.309 173.693 176.117 -0.191 0.000 1.011 90 I CA -3.291 57.902 61.300 -0.177 0.000 1.107 90 I CB 2.286 40.116 38.000 -0.283 0.000 1.285 90 I HN -0.108 nan 8.210 nan 0.000 0.436 91 P HA 0.262 nan 4.420 nan 0.000 0.274 91 P C -1.041 176.146 177.300 -0.189 0.000 1.231 91 P CA -0.385 62.509 63.100 -0.343 0.000 0.790 91 P CB 1.301 32.475 31.700 -0.875 0.000 0.951 92 M N 1.920 121.465 119.600 -0.092 0.000 2.204 92 M HA 0.538 5.019 4.480 0.002 0.000 0.293 92 M C -0.435 175.897 176.300 0.052 0.000 0.994 92 M CA -0.457 54.847 55.300 0.006 0.000 0.925 92 M CB 1.897 34.521 32.600 0.040 0.000 1.577 92 M HN 0.431 nan 8.290 nan 0.000 0.439 93 G N 3.387 112.237 108.800 0.084 0.000 2.420 93 G HA2 0.549 4.510 3.960 0.002 0.000 0.284 93 G HA3 0.549 4.510 3.960 0.002 0.000 0.284 93 G C -0.404 174.569 174.900 0.121 0.000 1.177 93 G CA -0.584 44.585 45.100 0.115 0.000 0.841 93 G HN 0.772 nan 8.290 nan 0.000 0.527 94 V N 0.440 120.441 119.914 0.145 0.000 3.109 94 V HA 0.916 5.036 4.120 0.002 0.000 0.317 94 V C 1.041 177.261 176.094 0.209 0.000 1.074 94 V CA -0.295 62.130 62.300 0.208 0.000 1.033 94 V CB 0.962 32.994 31.823 0.348 0.000 1.111 94 V HN 0.939 nan 8.190 nan 0.000 0.458 95 G N 0.370 109.340 108.800 0.284 0.000 2.653 95 G HA2 0.331 4.292 3.960 0.002 0.000 0.265 95 G HA3 0.331 4.292 3.960 0.002 0.000 0.265 95 G C 0.211 175.268 174.900 0.261 0.000 1.237 95 G CA 0.143 45.389 45.100 0.243 0.000 0.946 95 G HN 1.259 nan 8.290 nan 0.000 0.522 96 S N -1.140 114.660 115.700 0.167 0.000 2.575 96 S HA -0.013 4.458 4.470 0.002 0.000 0.295 96 S C 1.142 175.741 174.600 -0.001 0.000 1.267 96 S CA 0.138 58.396 58.200 0.096 0.000 1.074 96 S CB 0.375 63.666 63.200 0.151 0.000 0.829 96 S HN 0.550 nan 8.310 nan 0.000 0.497 97 Q N 3.071 122.706 119.800 -0.275 0.000 2.320 97 Q HA 0.099 4.440 4.340 0.002 0.000 0.201 97 Q C 2.045 177.921 176.000 -0.206 0.000 0.910 97 Q CA -0.206 55.245 55.803 -0.587 0.000 0.946 97 Q CB 0.154 28.462 28.738 -0.718 0.000 1.062 97 Q HN 0.762 nan 8.270 nan 0.000 0.503 98 R N 0.511 120.978 120.500 -0.055 0.000 2.094 98 R HA -0.170 4.171 4.340 0.002 0.000 0.239 98 R C 2.021 178.374 176.300 0.090 0.000 1.137 98 R CA 1.604 57.738 56.100 0.058 0.000 0.943 98 R CB -0.543 29.754 30.300 -0.005 0.000 0.850 98 R HN 0.233 nan 8.270 nan 0.000 0.433 99 V N 0.824 120.799 119.914 0.102 0.000 2.546 99 V HA -0.214 3.907 4.120 0.002 0.000 0.254 99 V C 2.093 178.274 176.094 0.144 0.000 1.076 99 V CA 2.232 64.613 62.300 0.135 0.000 1.087 99 V CB -0.343 31.587 31.823 0.179 0.000 0.674 99 V HN 0.593 nan 8.190 nan 0.000 0.470 100 A N -0.906 121.992 122.820 0.130 0.000 2.095 100 A HA 0.137 4.458 4.320 0.002 0.000 0.212 100 A C 1.956 179.558 177.584 0.030 0.000 1.162 100 A CA 0.747 52.849 52.037 0.109 0.000 0.753 100 A CB -0.240 18.821 19.000 0.102 0.000 0.840 100 A HN 0.463 nan 8.150 nan 0.000 0.468 101 I N 0.433 121.009 120.570 0.009 0.000 2.286 101 I HA -0.151 4.020 4.170 0.002 0.000 0.245 101 I C 2.115 178.239 176.117 0.011 0.000 1.104 101 I CA 1.306 62.601 61.300 -0.009 0.000 1.397 101 I CB -1.431 36.560 38.000 -0.015 0.000 1.072 101 I HN 0.444 nan 8.210 nan 0.000 0.417 102 E N 0.693 120.927 120.200 0.056 0.000 2.152 102 E HA -0.074 4.277 4.350 0.002 0.000 0.192 102 E C 0.363 176.988 176.600 0.042 0.000 0.983 102 E CA 0.768 57.201 56.400 0.054 0.000 0.818 102 E CB 0.196 29.941 29.700 0.075 0.000 0.758 102 E HN 0.359 nan 8.360 nan 0.000 0.467 103 K N -0.563 119.869 120.400 0.053 0.000 2.613 103 K HA 0.353 4.674 4.320 0.002 0.000 0.248 103 K C -0.117 176.516 176.600 0.055 0.000 0.959 103 K CA -0.251 56.066 56.287 0.050 0.000 0.855 103 K CB 1.874 34.407 32.500 0.055 0.000 1.143 103 K HN -0.071 nan 8.250 nan 0.000 0.437 104 A N 2.822 125.666 122.820 0.039 0.000 1.986 104 A HA -0.221 4.100 4.320 0.002 0.000 0.220 104 A C 1.390 179.004 177.584 0.049 0.000 1.171 104 A CA 1.713 53.773 52.037 0.040 0.000 0.640 104 A CB -0.321 18.694 19.000 0.025 0.000 0.811 104 A HN 0.811 nan 8.150 nan 0.000 0.451 105 E N 0.248 120.474 120.200 0.044 0.000 2.265 105 E HA 0.017 4.368 4.350 0.002 0.000 0.196 105 E C 1.797 178.430 176.600 0.054 0.000 0.996 105 E CA 1.076 57.501 56.400 0.041 0.000 0.832 105 E CB -0.438 29.281 29.700 0.031 0.000 0.756 105 E HN 0.623 nan 8.360 nan 0.000 0.491 106 A N 0.596 123.467 122.820 0.084 0.000 2.178 106 A HA 0.039 4.360 4.320 0.002 0.000 0.211 106 A C 1.826 179.529 177.584 0.197 0.000 1.157 106 A CA 0.277 52.386 52.037 0.121 0.000 0.780 106 A CB -0.065 19.038 19.000 0.172 0.000 0.828 106 A HN 0.047 nan 8.150 nan 0.000 0.476 107 R N -0.239 120.366 120.500 0.176 0.000 2.083 107 R HA -0.172 4.169 4.340 0.002 0.000 0.237 107 R C 2.104 178.517 176.300 0.188 0.000 1.137 107 R CA 1.570 57.798 56.100 0.212 0.000 0.951 107 R CB -0.220 30.149 30.300 0.116 0.000 0.851 107 R HN 0.507 nan 8.270 nan 0.000 0.434 108 E N 0.904 121.162 120.200 0.097 0.000 2.160 108 E HA -0.165 4.186 4.350 0.002 0.000 0.195 108 E C 1.754 178.368 176.600 0.024 0.000 0.991 108 E CA 1.863 58.298 56.400 0.058 0.000 0.810 108 E CB -0.119 29.599 29.700 0.031 0.000 0.742 108 E HN 0.320 nan 8.360 nan 0.000 0.466 109 S N -1.290 114.387 115.700 -0.038 0.000 2.474 109 S HA -0.092 4.379 4.470 0.002 0.000 0.235 109 S C 1.752 176.152 174.600 -0.333 0.000 0.997 109 S CA 0.847 58.928 58.200 -0.198 0.000 0.949 109 S CB -0.532 62.492 63.200 -0.293 0.000 0.766 109 S HN 0.287 nan 8.310 nan 0.000 0.517 110 F N 1.590 121.553 119.950 0.022 0.000 2.343 110 F HA 0.463 4.991 4.527 0.002 0.000 0.286 110 F C 2.831 178.644 175.800 0.022 0.000 1.057 110 F CA 0.274 58.287 58.000 0.022 0.000 1.365 110 F CB -0.843 38.169 39.000 0.020 0.000 1.114 110 F HN 0.245 nan 8.300 nan 0.000 0.545 111 A N 0.383 123.325 122.820 0.204 0.000 1.978 111 A HA -0.214 4.106 4.320 0.002 0.000 0.220 111 A C 2.095 179.727 177.584 0.079 0.000 1.170 111 A CA 1.628 53.737 52.037 0.121 0.000 0.636 111 A CB -1.116 17.939 19.000 0.092 0.000 0.810 111 A HN 0.363 nan 8.150 nan 0.000 0.448 112 I N -0.122 120.483 120.570 0.058 0.000 2.236 112 I HA -0.225 3.946 4.170 0.002 0.000 0.249 112 I C 2.232 178.374 176.117 0.043 0.000 1.102 112 I CA 1.412 62.733 61.300 0.036 0.000 1.365 112 I CB -0.298 37.709 38.000 0.013 0.000 1.051 112 I HN 0.127 nan 8.210 nan 0.000 0.420 113 V N 0.676 120.624 119.914 0.057 0.000 2.282 113 V HA -0.335 3.786 4.120 0.002 0.000 0.249 113 V C 2.703 178.833 176.094 0.059 0.000 1.057 113 V CA 2.381 64.719 62.300 0.064 0.000 1.032 113 V CB -0.834 31.043 31.823 0.090 0.000 0.645 113 V HN 0.428 nan 8.190 nan 0.000 0.447 114 R N 0.255 120.792 120.500 0.062 0.000 2.193 114 R HA -0.016 4.325 4.340 0.002 0.000 0.213 114 R C 2.106 178.431 176.300 0.041 0.000 1.055 114 R CA 1.086 57.216 56.100 0.051 0.000 0.995 114 R CB -0.321 30.009 30.300 0.051 0.000 0.893 114 R HN 0.464 nan 8.270 nan 0.000 0.459 115 K N -0.814 119.610 120.400 0.040 0.000 2.097 115 K HA -0.048 4.273 4.320 0.002 0.000 0.205 115 K C 1.583 178.202 176.600 0.031 0.000 1.050 115 K CA 1.356 57.663 56.287 0.032 0.000 0.938 115 K CB -0.153 32.365 32.500 0.030 0.000 0.718 115 K HN 0.086 nan 8.250 nan 0.000 0.442 116 V N 0.179 120.113 119.914 0.035 0.000 3.644 116 V HA 0.183 4.304 4.120 0.002 0.000 0.267 116 V C 0.062 176.178 176.094 0.037 0.000 1.277 116 V CA 0.364 62.685 62.300 0.035 0.000 1.096 116 V CB 0.577 32.423 31.823 0.037 0.000 0.828 116 V HN 0.217 nan 8.190 nan 0.000 0.446 117 A N 0.840 123.683 122.820 0.038 0.000 3.159 117 A HA 0.582 4.903 4.320 0.002 0.000 0.330 117 A C -1.725 175.878 177.584 0.031 0.000 1.032 117 A CA -0.769 51.289 52.037 0.036 0.000 0.841 117 A CB 0.491 19.516 19.000 0.042 0.000 1.093 117 A HN 0.265 nan 8.150 nan 0.000 0.478 118 P HA -0.097 nan 4.420 nan 0.000 0.223 118 P C 1.238 178.553 177.300 0.024 0.000 1.151 118 P CA 1.916 65.031 63.100 0.025 0.000 0.787 118 P CB 0.197 31.909 31.700 0.020 0.000 0.788 119 T N -2.918 111.648 114.554 0.020 0.000 3.026 119 T HA 0.159 4.509 4.350 0.002 0.000 0.245 119 T C 1.233 175.944 174.700 0.019 0.000 1.004 119 T CA -0.240 61.871 62.100 0.019 0.000 1.069 119 T CB -1.074 67.801 68.868 0.012 0.000 1.005 119 T HN 0.084 nan 8.240 nan 0.000 0.472 120 I N 1.190 121.766 120.570 0.009 0.000 2.892 120 I HA 0.385 4.556 4.170 0.002 0.000 0.287 120 I C -2.827 173.291 176.117 0.003 0.000 1.205 120 I CA -2.275 59.020 61.300 -0.009 0.000 1.409 120 I CB -0.299 37.683 38.000 -0.031 0.000 1.367 120 I HN -0.130 nan 8.210 nan 0.000 0.597 121 P HA 0.199 nan 4.420 nan 0.000 0.267 121 P C -0.774 176.532 177.300 0.010 0.000 1.205 121 P CA 0.198 63.319 63.100 0.037 0.000 0.765 121 P CB 0.413 32.127 31.700 0.022 0.000 0.828 122 I N 4.763 125.379 120.570 0.078 0.000 2.433 122 I HA 0.340 4.511 4.170 0.002 0.000 0.292 122 I C 0.064 176.255 176.117 0.122 0.000 1.001 122 I CA -0.741 60.606 61.300 0.079 0.000 1.119 122 I CB 1.549 39.591 38.000 0.070 0.000 1.289 122 I HN 0.194 nan 8.210 nan 0.000 0.438 123 I N 5.018 125.666 120.570 0.131 0.000 2.355 123 I HA 0.472 4.643 4.170 0.002 0.000 0.288 123 I C 0.764 176.939 176.117 0.096 0.000 0.999 123 I CA -0.160 61.234 61.300 0.157 0.000 1.163 123 I CB 1.593 39.737 38.000 0.240 0.000 1.316 123 I HN 0.640 nan 8.210 nan 0.000 0.454 124 A N 5.286 128.135 122.820 0.048 0.000 2.366 124 A HA 0.478 4.799 4.320 0.002 0.000 0.250 124 A C 0.108 177.669 177.584 -0.038 0.000 1.099 124 A CA -0.106 51.917 52.037 -0.023 0.000 0.794 124 A CB 0.269 19.224 19.000 -0.076 0.000 1.056 124 A HN 0.757 nan 8.150 nan 0.000 0.499 125 N N -0.266 118.368 118.700 -0.110 0.000 2.455 125 N HA 0.522 5.262 4.740 0.002 0.000 0.285 125 N C -1.969 173.429 175.510 -0.186 0.000 1.080 125 N CA -0.253 52.746 53.050 -0.085 0.000 0.932 125 N CB 1.176 39.681 38.487 0.029 0.000 1.610 125 N HN 0.578 nan 8.380 nan 0.000 0.493 126 L N 0.966 122.029 121.223 -0.268 0.000 2.424 126 L HA 0.629 4.970 4.340 0.002 0.000 0.258 126 L C 0.729 177.255 176.870 -0.573 0.000 0.995 126 L CA -1.094 53.513 54.840 -0.388 0.000 0.821 126 L CB 2.193 43.900 42.059 -0.587 0.000 1.383 126 L HN 0.528 nan 8.230 nan 0.000 0.410 127 G N 0.227 108.593 108.800 -0.722 0.000 2.420 127 G HA2 0.372 4.333 3.960 0.002 0.000 0.284 127 G HA3 0.372 4.333 3.960 0.002 0.000 0.284 127 G C 0.475 175.026 174.900 -0.583 0.000 1.177 127 G CA -0.469 43.956 45.100 -1.126 0.000 0.841 127 G HN 0.661 nan 8.290 nan 0.000 0.527 128 M N 2.750 122.070 119.600 -0.466 0.000 2.106 128 M HA -0.028 4.453 4.480 0.002 0.000 0.259 128 M C -0.377 175.646 176.300 -0.461 0.000 1.068 128 M CA 1.711 56.798 55.300 -0.354 0.000 1.100 128 M CB -0.754 31.686 32.600 -0.267 0.000 1.351 128 M HN 0.368 nan 8.290 nan 0.000 0.404 129 P HA -0.117 nan 4.420 nan 0.000 0.220 129 P C 1.146 178.265 177.300 -0.302 0.000 1.148 129 P CA 1.120 63.962 63.100 -0.430 0.000 0.803 129 P CB -0.077 31.457 31.700 -0.276 0.000 0.782 130 Q N -0.813 118.761 119.800 -0.376 0.000 2.167 130 Q HA -0.055 4.286 4.340 0.002 0.000 0.202 130 Q C 2.095 177.952 176.000 -0.238 0.000 0.970 130 Q CA 1.095 56.596 55.803 -0.503 0.000 0.855 130 Q CB -1.233 26.820 28.738 -1.142 0.000 0.911 130 Q HN 0.247 nan 8.270 nan 0.000 0.438 131 L N -0.654 120.482 121.223 -0.145 0.000 2.131 131 L HA -0.165 4.176 4.340 0.002 0.000 0.210 131 L C 1.761 178.630 176.870 -0.002 0.000 1.092 131 L CA 0.734 55.566 54.840 -0.013 0.000 0.759 131 L CB -0.116 41.907 42.059 -0.060 0.000 0.903 131 L HN 0.122 nan 8.230 nan 0.000 0.435 132 V N -0.823 119.066 119.914 -0.041 0.000 2.719 132 V HA -0.179 3.942 4.120 0.002 0.000 0.252 132 V C 1.442 177.583 176.094 0.079 0.000 1.065 132 V CA 1.336 63.667 62.300 0.052 0.000 1.086 132 V CB -0.316 31.473 31.823 -0.058 0.000 0.700 132 V HN 0.356 nan 8.190 nan 0.000 0.467 133 K N -0.019 120.403 120.400 0.037 0.000 2.681 133 K HA 0.449 4.770 4.320 0.002 0.000 0.211 133 K C 1.066 177.752 176.600 0.143 0.000 1.075 133 K CA 0.557 56.879 56.287 0.058 0.000 1.141 133 K CB 0.630 33.136 32.500 0.012 0.000 0.896 133 K HN 0.412 nan 8.250 nan 0.000 0.470 134 G N 0.133 109.037 108.800 0.174 0.000 2.218 134 G HA2 -0.262 3.699 3.960 0.002 0.000 0.216 134 G HA3 -0.262 3.699 3.960 0.002 0.000 0.216 134 G C -0.320 174.713 174.900 0.221 0.000 0.994 134 G CA -0.542 44.663 45.100 0.175 0.000 0.637 134 G HN 0.217 nan 8.290 nan 0.000 0.505 135 Y N 1.436 121.762 120.300 0.043 0.000 2.411 135 Y HA 0.503 5.054 4.550 0.001 0.000 0.333 135 Y C 1.206 177.141 175.900 0.058 0.000 1.186 135 Y CA 0.760 58.906 58.100 0.077 0.000 1.381 135 Y CB 1.347 39.883 38.460 0.127 0.000 1.273 135 Y HN 0.436 nan 8.280 nan 0.000 0.546 136 G N 0.959 109.849 108.800 0.150 0.000 2.911 136 G HA2 0.298 4.259 3.960 0.002 0.000 0.299 136 G HA3 0.298 4.259 3.960 0.002 0.000 0.299 136 G C -0.072 174.813 174.900 -0.024 0.000 1.283 136 G CA -0.710 44.383 45.100 -0.012 0.000 0.805 136 G HN 0.571 nan 8.290 nan 0.000 0.548 137 L N 0.214 121.368 121.223 -0.116 0.000 2.010 137 L HA -0.118 4.223 4.340 0.002 0.000 0.219 137 L C 2.671 179.557 176.870 0.027 0.000 1.077 137 L CA 3.034 57.821 54.840 -0.088 0.000 0.773 137 L CB -0.411 41.594 42.059 -0.089 0.000 0.892 137 L HN 0.576 nan 8.230 nan 0.000 0.436 138 K N -0.155 120.248 120.400 0.005 0.000 2.057 138 K HA -0.191 4.130 4.320 0.002 0.000 0.207 138 K C 1.935 178.542 176.600 0.013 0.000 1.049 138 K CA 1.834 58.121 56.287 0.000 0.000 0.931 138 K CB -0.289 32.192 32.500 -0.032 0.000 0.714 138 K HN 0.452 nan 8.250 nan 0.000 0.440 139 E N -0.489 119.719 120.200 0.013 0.000 2.077 139 E HA -0.091 4.260 4.350 0.002 0.000 0.193 139 E C 1.846 178.506 176.600 0.100 0.000 0.989 139 E CA 1.529 57.914 56.400 -0.024 0.000 0.800 139 E CB -0.331 29.245 29.700 -0.205 0.000 0.746 139 E HN 0.328 nan 8.360 nan 0.000 0.452 140 F N 1.105 121.038 119.950 -0.029 0.000 2.095 140 F HA -0.247 4.281 4.527 0.002 0.000 0.298 140 F C 2.485 178.261 175.800 -0.041 0.000 1.104 140 F CA 1.298 59.283 58.000 -0.024 0.000 1.232 140 F CB -0.148 38.835 39.000 -0.029 0.000 0.987 140 F HN 0.024 nan 8.300 nan 0.000 0.475 141 Q N 0.013 119.901 119.800 0.147 0.000 2.084 141 Q HA -0.213 4.128 4.340 0.002 0.000 0.202 141 Q C 1.730 177.738 176.000 0.012 0.000 0.978 141 Q CA 1.608 57.445 55.803 0.056 0.000 0.844 141 Q CB -0.244 28.513 28.738 0.032 0.000 0.898 141 Q HN 0.369 nan 8.270 nan 0.000 0.426 142 D N 0.444 120.841 120.400 -0.004 0.000 2.117 142 D HA -0.140 4.501 4.640 0.002 0.000 0.197 142 D C 1.787 178.053 176.300 -0.058 0.000 0.987 142 D CA 1.377 55.357 54.000 -0.033 0.000 0.829 142 D CB -0.257 40.513 40.800 -0.051 0.000 0.961 142 D HN 0.266 nan 8.370 nan 0.000 0.460 143 A N 0.658 123.425 122.820 -0.088 0.000 1.902 143 A HA -0.152 4.169 4.320 0.002 0.000 0.217 143 A C 2.387 179.910 177.584 -0.101 0.000 1.181 143 A CA 1.015 52.965 52.037 -0.146 0.000 0.623 143 A CB -0.737 18.129 19.000 -0.224 0.000 0.818 143 A HN 0.187 nan 8.150 nan 0.000 0.443 144 I N 0.115 120.649 120.570 -0.058 0.000 2.142 144 I HA -0.327 3.844 4.170 0.002 0.000 0.240 144 I C 2.797 178.907 176.117 -0.012 0.000 1.078 144 I CA 1.874 63.159 61.300 -0.026 0.000 1.343 144 I CB -0.452 37.547 38.000 -0.003 0.000 1.046 144 I HN 0.577 nan 8.210 nan 0.000 0.405 145 Q N 0.826 120.620 119.800 -0.009 0.000 2.224 145 Q HA -0.210 4.131 4.340 0.002 0.000 0.203 145 Q C 2.084 178.086 176.000 0.004 0.000 0.970 145 Q CA 1.585 57.387 55.803 -0.001 0.000 0.865 145 Q CB -0.785 27.953 28.738 -0.001 0.000 0.922 145 Q HN 0.518 nan 8.270 nan 0.000 0.445 146 M N 0.570 120.167 119.600 -0.005 0.000 2.358 146 M HA -0.011 4.470 4.480 0.002 0.000 0.264 146 M C 0.911 177.234 176.300 0.039 0.000 1.064 146 M CA 1.556 56.861 55.300 0.010 0.000 1.093 146 M CB 0.149 32.737 32.600 -0.020 0.000 1.401 146 M HN 0.561 nan 8.290 nan 0.000 0.440 147 I N -4.173 116.417 120.570 0.033 0.000 4.219 147 I HA 0.292 4.463 4.170 0.002 0.000 0.329 147 I C -0.755 175.388 176.117 0.043 0.000 1.427 147 I CA -0.408 60.925 61.300 0.055 0.000 1.151 147 I CB -0.016 38.031 38.000 0.078 0.000 1.369 147 I HN 0.080 nan 8.210 nan 0.000 0.521 148 E N 2.089 122.306 120.200 0.029 0.000 2.210 148 E HA -0.202 4.149 4.350 0.002 0.000 0.201 148 E C 0.531 177.150 176.600 0.033 0.000 1.339 148 E CA 0.362 56.778 56.400 0.026 0.000 0.699 148 E CB -0.955 28.761 29.700 0.028 0.000 1.126 148 E HN 0.730 nan 8.360 nan 0.000 0.355 149 A N 0.987 123.824 122.820 0.029 0.000 2.445 149 A HA 0.073 4.394 4.320 0.002 0.000 0.242 149 A C 0.939 178.547 177.584 0.041 0.000 1.075 149 A CA -0.027 52.035 52.037 0.041 0.000 0.777 149 A CB 0.409 19.425 19.000 0.027 0.000 1.013 149 A HN 0.314 nan 8.150 nan 0.000 0.493 150 D N 0.235 120.681 120.400 0.076 0.000 2.350 150 D HA 0.367 5.008 4.640 0.002 0.000 0.213 150 D C 0.419 176.715 176.300 -0.007 0.000 1.031 150 D CA 1.386 55.430 54.000 0.073 0.000 0.861 150 D CB 0.390 41.294 40.800 0.174 0.000 0.926 150 D HN 0.721 nan 8.370 nan 0.000 0.520 151 A N 0.490 123.318 122.820 0.015 0.000 2.586 151 A HA 0.563 4.884 4.320 0.002 0.000 0.291 151 A C -1.883 175.712 177.584 0.017 0.000 1.062 151 A CA -0.683 51.316 52.037 -0.062 0.000 0.666 151 A CB 1.155 20.133 19.000 -0.038 0.000 1.281 151 A HN 0.073 nan 8.150 nan 0.000 0.421 152 I N 0.782 121.352 120.570 0.000 0.000 2.465 152 I HA 0.719 4.890 4.170 0.002 0.000 0.291 152 I C 0.183 176.323 176.117 0.038 0.000 1.014 152 I CA -0.585 60.719 61.300 0.008 0.000 1.093 152 I CB 1.621 39.609 38.000 -0.020 0.000 1.267 152 I HN 1.034 nan 8.210 nan 0.000 0.431 153 A N 7.178 130.021 122.820 0.039 0.000 2.289 153 A HA 0.653 4.974 4.320 0.002 0.000 0.298 153 A C -0.913 176.671 177.584 -0.001 0.000 1.208 153 A CA -0.427 51.647 52.037 0.062 0.000 0.845 153 A CB 0.890 19.953 19.000 0.104 0.000 1.125 153 A HN 0.493 nan 8.150 nan 0.000 0.517 154 V N 5.792 125.715 119.914 0.014 0.000 2.347 154 V HA 0.263 4.384 4.120 0.002 0.000 0.280 154 V C 0.302 176.395 176.094 -0.002 0.000 1.021 154 V CA -0.610 61.661 62.300 -0.048 0.000 0.847 154 V CB 0.770 32.610 31.823 0.027 0.000 0.990 154 V HN 1.016 nan 8.190 nan 0.000 0.444 155 H N 5.216 124.279 119.070 -0.012 0.000 2.511 155 H HA 0.636 5.193 4.556 0.001 0.000 0.346 155 H C -1.211 174.153 175.328 0.059 0.000 1.128 155 H CA -0.972 55.078 56.048 0.004 0.000 1.342 155 H CB 1.583 31.313 29.762 -0.054 0.000 1.470 155 H HN 0.451 nan 8.280 nan 0.000 0.546 156 L N 3.399 124.779 121.223 0.262 0.000 2.280 156 L HA 0.164 4.505 4.340 0.002 0.000 0.287 156 L C 0.043 177.037 176.870 0.206 0.000 1.023 156 L CA -0.731 54.277 54.840 0.281 0.000 0.819 156 L CB 1.031 43.204 42.059 0.191 0.000 1.212 156 L HN 0.748 nan 8.230 nan 0.000 0.420 157 N N 2.982 121.836 118.700 0.257 0.000 2.622 157 N HA 0.137 4.878 4.740 0.002 0.000 0.304 157 N C -2.286 173.230 175.510 0.011 0.000 1.844 157 N CA -1.351 51.747 53.050 0.081 0.000 0.886 157 N CB 0.448 38.931 38.487 -0.007 0.000 1.366 157 N HN 0.210 nan 8.380 nan 0.000 0.491 158 P HA -0.092 nan 4.420 nan 0.000 0.217 158 P C 1.381 178.577 177.300 -0.174 0.000 1.150 158 P CA 1.444 64.306 63.100 -0.397 0.000 0.832 158 P CB 0.257 31.471 31.700 -0.810 0.000 0.787 159 A N 0.509 123.282 122.820 -0.078 0.000 1.883 159 A HA -0.252 4.069 4.320 0.002 0.000 0.217 159 A C 2.545 180.199 177.584 0.118 0.000 1.186 159 A CA 1.985 54.029 52.037 0.013 0.000 0.624 159 A CB -1.684 17.415 19.000 0.166 0.000 0.822 159 A HN 0.213 nan 8.150 nan 0.000 0.444 160 Q N -0.804 119.066 119.800 0.116 0.000 2.050 160 Q HA -0.218 4.123 4.340 0.002 0.000 0.202 160 Q C 1.888 177.944 176.000 0.094 0.000 0.980 160 Q CA 1.681 57.574 55.803 0.151 0.000 0.840 160 Q CB -0.145 28.639 28.738 0.077 0.000 0.898 160 Q HN 0.664 nan 8.270 nan 0.000 0.424 161 E N -0.107 120.114 120.200 0.036 0.000 2.110 161 E HA -0.147 4.204 4.350 0.002 0.000 0.193 161 E C 2.180 178.724 176.600 -0.093 0.000 0.988 161 E CA 0.998 57.407 56.400 0.015 0.000 0.804 161 E CB -0.273 29.476 29.700 0.082 0.000 0.745 161 E HN 0.239 nan 8.360 nan 0.000 0.458 162 V N 0.557 120.332 119.914 -0.232 0.000 2.324 162 V HA -0.243 3.878 4.120 0.002 0.000 0.250 162 V C 1.885 177.609 176.094 -0.616 0.000 1.060 162 V CA 1.781 63.765 62.300 -0.527 0.000 1.042 162 V CB -0.462 30.836 31.823 -0.876 0.000 0.650 162 V HN 0.139 nan 8.190 nan 0.000 0.450 163 F N -1.418 118.435 119.950 -0.161 0.000 2.717 163 F HA 0.257 4.785 4.527 0.001 0.000 0.295 163 F C 1.354 177.094 175.800 -0.099 0.000 1.117 163 F CA -0.350 57.554 58.000 -0.161 0.000 1.361 163 F CB -0.114 38.797 39.000 -0.148 0.000 1.112 163 F HN 0.057 nan 8.300 nan 0.000 0.594 164 Q N 2.697 122.552 119.800 0.092 0.000 2.286 164 Q HA -0.039 4.302 4.340 0.002 0.000 0.290 164 Q C -1.669 174.337 176.000 0.011 0.000 1.049 164 Q CA -1.171 54.682 55.803 0.083 0.000 0.923 164 Q CB 1.081 29.879 28.738 0.099 0.000 1.183 164 Q HN -0.009 nan 8.270 nan 0.000 0.383 165 P HA -0.216 nan 4.420 nan 0.000 0.215 165 P C 0.145 177.431 177.300 -0.025 0.000 1.157 165 P CA 1.462 64.545 63.100 -0.028 0.000 0.874 165 P CB 0.073 31.767 31.700 -0.011 0.000 0.790 166 E N 0.329 120.528 120.200 -0.001 0.000 2.349 166 E HA 0.169 4.520 4.350 0.002 0.000 0.201 166 E C 0.593 177.195 176.600 0.004 0.000 1.087 166 E CA -0.359 56.041 56.400 -0.001 0.000 1.128 166 E CB -0.805 28.897 29.700 0.004 0.000 1.188 166 E HN -0.016 nan 8.360 nan 0.000 0.445 167 G N 0.710 109.507 108.800 -0.004 0.000 2.594 167 G HA2 0.164 4.125 3.960 0.002 0.000 0.243 167 G HA3 0.164 4.125 3.960 0.002 0.000 0.243 167 G C -0.558 174.338 174.900 -0.006 0.000 1.229 167 G CA -0.517 44.584 45.100 0.003 0.000 0.843 167 G HN 0.238 nan 8.290 nan 0.000 0.578 168 E N 1.208 121.416 120.200 0.013 0.000 2.795 168 E HA 0.202 4.553 4.350 0.002 0.000 0.226 168 E C -2.355 174.278 176.600 0.055 0.000 1.088 168 E CA -1.510 54.897 56.400 0.010 0.000 0.812 168 E CB 2.237 31.931 29.700 -0.010 0.000 1.328 168 E HN 0.254 nan 8.360 nan 0.000 0.410 169 P HA 0.109 nan 4.420 nan 0.000 0.219 169 P C -0.986 176.413 177.300 0.166 0.000 1.832 169 P CA -0.261 62.915 63.100 0.126 0.000 1.014 169 P CB 0.285 31.975 31.700 -0.017 0.000 1.939 170 E N 1.704 121.998 120.200 0.156 0.000 2.149 170 E HA 0.219 4.570 4.350 0.002 0.000 0.255 170 E C -0.724 175.848 176.600 -0.047 0.000 0.888 170 E CA -0.565 55.865 56.400 0.049 0.000 0.742 170 E CB 0.920 30.592 29.700 -0.047 0.000 1.164 170 E HN 0.310 nan 8.360 nan 0.000 0.422 171 Y N 0.874 121.171 120.300 -0.005 0.000 2.634 171 Y HA 0.139 4.690 4.550 0.002 0.000 0.292 171 Y C 0.155 176.062 175.900 0.011 0.000 0.996 171 Y CA -0.616 57.483 58.100 -0.000 0.000 1.165 171 Y CB 0.666 39.127 38.460 0.001 0.000 1.194 171 Y HN 0.262 nan 8.280 nan 0.000 0.585 172 Q N 0.498 120.350 119.800 0.087 0.000 2.349 172 Q HA -0.015 4.326 4.340 0.002 0.000 0.287 172 Q C 1.548 177.593 176.000 0.076 0.000 1.044 172 Q CA 0.215 56.071 55.803 0.088 0.000 0.918 172 Q CB 0.786 29.576 28.738 0.087 0.000 1.242 172 Q HN 0.537 nan 8.270 nan 0.000 0.405 173 I N 2.366 122.980 120.570 0.073 0.000 2.335 173 I HA -0.312 3.859 4.170 0.002 0.000 0.251 173 I C 1.563 177.672 176.117 -0.012 0.000 1.129 173 I CA 1.386 62.697 61.300 0.019 0.000 1.402 173 I CB -0.319 37.718 38.000 0.060 0.000 1.069 173 I HN 0.848 nan 8.210 nan 0.000 0.424 174 Y N 1.306 121.575 120.300 -0.051 0.000 2.228 174 Y HA -0.382 4.169 4.550 0.002 0.000 0.285 174 Y C 2.303 178.147 175.900 -0.093 0.000 1.178 174 Y CA 1.884 59.952 58.100 -0.053 0.000 1.202 174 Y CB -0.538 37.902 38.460 -0.033 0.000 0.974 174 Y HN 0.243 nan 8.280 nan 0.000 0.527 175 A N 0.402 123.099 122.820 -0.205 0.000 1.972 175 A HA -0.152 4.169 4.320 0.002 0.000 0.219 175 A C 2.283 179.653 177.584 -0.357 0.000 1.169 175 A CA 1.775 53.631 52.037 -0.303 0.000 0.635 175 A CB -0.942 17.954 19.000 -0.173 0.000 0.810 175 A HN 0.596 nan 8.150 nan 0.000 0.446 176 L N -1.126 119.865 121.223 -0.387 0.000 2.109 176 L HA -0.148 4.193 4.340 0.002 0.000 0.207 176 L C 2.534 179.125 176.870 -0.465 0.000 1.086 176 L CA 1.390 55.906 54.840 -0.540 0.000 0.760 176 L CB -0.615 40.838 42.059 -1.011 0.000 0.910 176 L HN 0.476 nan 8.230 nan 0.000 0.437 177 E N 0.287 120.273 120.200 -0.356 0.000 2.085 177 E HA -0.280 4.071 4.350 0.002 0.000 0.194 177 E C 2.143 178.608 176.600 -0.225 0.000 0.994 177 E CA 1.380 57.707 56.400 -0.121 0.000 0.801 177 E CB 0.013 29.671 29.700 -0.071 0.000 0.743 177 E HN 0.284 nan 8.360 nan 0.000 0.453 178 K N 0.647 120.791 120.400 -0.428 0.000 2.026 178 K HA -0.114 4.207 4.320 0.002 0.000 0.208 178 K C 2.161 178.565 176.600 -0.327 0.000 1.048 178 K CA 0.814 56.851 56.287 -0.418 0.000 0.929 178 K CB -0.100 32.058 32.500 -0.569 0.000 0.713 178 K HN 0.100 nan 8.250 nan 0.000 0.439 179 L N 0.916 121.956 121.223 -0.304 0.000 2.017 179 L HA -0.221 4.120 4.340 0.002 0.000 0.208 179 L C 2.710 179.464 176.870 -0.195 0.000 1.073 179 L CA 1.448 56.128 54.840 -0.266 0.000 0.745 179 L CB -0.389 41.562 42.059 -0.180 0.000 0.894 179 L HN 0.308 nan 8.230 nan 0.000 0.432 180 R N -0.035 120.396 120.500 -0.115 0.000 2.091 180 R HA -0.207 4.134 4.340 0.002 0.000 0.238 180 R C 1.722 177.971 176.300 -0.086 0.000 1.136 180 R CA 2.041 58.115 56.100 -0.043 0.000 0.959 180 R CB -0.256 30.096 30.300 0.086 0.000 0.856 180 R HN 0.408 nan 8.270 nan 0.000 0.437 181 D N 0.663 120.994 120.400 -0.116 0.000 2.084 181 D HA -0.143 4.498 4.640 0.002 0.000 0.194 181 D C 2.010 178.217 176.300 -0.155 0.000 0.990 181 D CA 1.372 55.299 54.000 -0.122 0.000 0.826 181 D CB -0.293 40.430 40.800 -0.128 0.000 0.971 181 D HN 0.295 nan 8.370 nan 0.000 0.453 182 I N 1.247 121.676 120.570 -0.236 0.000 2.194 182 I HA -0.309 3.862 4.170 0.002 0.000 0.246 182 I C 2.446 178.437 176.117 -0.210 0.000 1.093 182 I CA 1.442 62.563 61.300 -0.298 0.000 1.355 182 I CB -0.352 37.290 38.000 -0.596 0.000 1.046 182 I HN 0.024 nan 8.210 nan 0.000 0.413 183 S N 0.700 116.296 115.700 -0.174 0.000 2.419 183 S HA -0.159 4.312 4.470 0.002 0.000 0.233 183 S C 1.931 176.476 174.600 -0.092 0.000 1.016 183 S CA 0.718 58.850 58.200 -0.114 0.000 0.974 183 S CB -0.277 62.868 63.200 -0.092 0.000 0.786 183 S HN 0.320 nan 8.310 nan 0.000 0.492 184 K N 0.971 121.317 120.400 -0.091 0.000 2.147 184 K HA 0.026 4.347 4.320 0.002 0.000 0.205 184 K C 1.778 178.339 176.600 -0.066 0.000 1.049 184 K CA 1.510 57.754 56.287 -0.072 0.000 0.936 184 K CB -0.247 32.213 32.500 -0.068 0.000 0.722 184 K HN 0.570 nan 8.250 nan 0.000 0.446 185 E N -0.415 119.740 120.200 -0.074 0.000 2.511 185 E HA 0.099 4.450 4.350 0.002 0.000 0.209 185 E C -0.511 176.057 176.600 -0.054 0.000 0.986 185 E CA -0.140 56.223 56.400 -0.062 0.000 0.974 185 E CB 0.424 30.083 29.700 -0.068 0.000 1.030 185 E HN -0.086 nan 8.360 nan 0.000 0.490 186 L N 0.899 122.087 121.223 -0.058 0.000 2.395 186 L HA 0.171 4.512 4.340 0.002 0.000 0.269 186 L C 1.134 177.977 176.870 -0.045 0.000 1.133 186 L CA 0.402 55.218 54.840 -0.039 0.000 0.812 186 L CB 1.440 43.481 42.059 -0.031 0.000 1.125 186 L HN 0.077 nan 8.230 nan 0.000 0.452 187 S N 1.336 117.013 115.700 -0.037 0.000 2.558 187 S HA 0.170 4.641 4.470 0.002 0.000 0.217 187 S C 0.220 174.779 174.600 -0.069 0.000 0.975 187 S CA 0.194 58.367 58.200 -0.045 0.000 0.912 187 S CB -0.418 62.764 63.200 -0.031 0.000 0.776 187 S HN 0.425 nan 8.310 nan 0.000 0.526 188 V N -2.013 117.850 119.914 -0.085 0.000 2.962 188 V HA 0.745 4.866 4.120 0.002 0.000 0.313 188 V C -3.062 172.912 176.094 -0.199 0.000 1.099 188 V CA -2.827 59.383 62.300 -0.149 0.000 0.971 188 V CB 1.433 33.184 31.823 -0.121 0.000 1.028 188 V HN -0.033 nan 8.190 nan 0.000 0.430 189 P HA 0.461 nan 4.420 nan 0.000 0.274 189 P C -0.705 176.448 177.300 -0.245 0.000 1.237 189 P CA -0.163 62.715 63.100 -0.369 0.000 0.793 189 P CB 0.871 32.155 31.700 -0.693 0.000 0.977 190 I N 1.541 122.035 120.570 -0.126 0.000 2.359 190 I HA 0.324 4.495 4.170 0.002 0.000 0.294 190 I C 0.386 176.498 176.117 -0.010 0.000 0.987 190 I CA -0.763 60.517 61.300 -0.033 0.000 1.225 190 I CB 0.886 38.887 38.000 0.002 0.000 1.366 190 I HN 0.107 nan 8.210 nan 0.000 0.466 191 I N 6.551 127.152 120.570 0.052 0.000 2.377 191 I HA 0.312 4.483 4.170 0.002 0.000 0.293 191 I C -0.440 175.699 176.117 0.036 0.000 0.987 191 I CA -0.828 60.515 61.300 0.071 0.000 1.185 191 I CB 1.691 39.807 38.000 0.193 0.000 1.341 191 I HN 0.160 nan 8.210 nan 0.000 0.455 192 V N 6.998 126.898 119.914 -0.024 0.000 2.370 192 V HA 0.313 4.434 4.120 0.002 0.000 0.279 192 V C 0.083 176.261 176.094 0.139 0.000 1.029 192 V CA -0.590 61.746 62.300 0.060 0.000 0.870 192 V CB 1.096 32.963 31.823 0.072 0.000 0.984 192 V HN 0.759 nan 8.190 nan 0.000 0.451 193 K N 3.737 124.223 120.400 0.142 0.000 2.259 193 K HA 0.712 5.033 4.320 0.002 0.000 0.249 193 K C -0.382 176.302 176.600 0.140 0.000 0.942 193 K CA -0.855 55.519 56.287 0.145 0.000 0.816 193 K CB 2.620 35.196 32.500 0.125 0.000 1.155 193 K HN 0.387 nan 8.250 nan 0.000 0.428 194 E N 0.583 120.852 120.200 0.114 0.000 3.188 194 E HA 0.219 4.570 4.350 0.002 0.000 0.262 194 E C -0.514 176.104 176.600 0.030 0.000 1.341 194 E CA -0.200 56.251 56.400 0.085 0.000 1.140 194 E CB 1.214 30.959 29.700 0.075 0.000 1.306 194 E HN 0.757 nan 8.360 nan 0.000 0.694 195 S N -1.317 114.378 115.700 -0.008 0.000 2.512 195 S HA 0.458 4.929 4.470 0.002 0.000 0.161 195 S C 0.471 175.091 174.600 0.033 0.000 1.383 195 S CA -0.006 58.127 58.200 -0.111 0.000 1.248 195 S CB 0.332 63.303 63.200 -0.381 0.000 1.488 195 S HN 0.760 nan 8.310 nan 0.000 0.382 196 G N 2.048 110.922 108.800 0.122 0.000 2.195 196 G HA2 -0.232 3.729 3.960 0.002 0.000 0.224 196 G HA3 -0.232 3.729 3.960 0.002 0.000 0.224 196 G C 0.513 175.489 174.900 0.128 0.000 0.990 196 G CA 0.174 45.387 45.100 0.189 0.000 0.639 196 G HN 0.553 nan 8.290 nan 0.000 0.514 197 N N 0.794 119.558 118.700 0.106 0.000 2.159 197 N HA 0.396 5.137 4.740 0.002 0.000 0.217 197 N C 1.007 176.537 175.510 0.033 0.000 1.223 197 N CA 1.059 54.172 53.050 0.104 0.000 0.896 197 N CB 1.629 40.246 38.487 0.217 0.000 1.064 197 N HN 1.546 nan 8.380 nan 0.000 0.518 198 G N 1.713 110.524 108.800 0.020 0.000 2.733 198 G HA2 -0.208 3.753 3.960 0.002 0.000 0.686 198 G HA3 -0.208 3.753 3.960 0.002 0.000 0.686 198 G C -0.806 174.099 174.900 0.008 0.000 1.373 198 G CA -0.738 44.351 45.100 -0.017 0.000 0.838 198 G HN 0.131 nan 8.290 nan 0.000 0.588 199 I N 1.674 122.243 120.570 -0.000 0.000 2.362 199 I HA 0.448 4.619 4.170 0.002 0.000 0.289 199 I C 1.019 177.133 176.117 -0.004 0.000 0.994 199 I CA -0.463 60.846 61.300 0.016 0.000 1.158 199 I CB 1.734 39.750 38.000 0.027 0.000 1.315 199 I HN 0.816 nan 8.210 nan 0.000 0.451 200 S N 5.894 121.610 115.700 0.026 0.000 2.669 200 S HA 0.361 4.832 4.470 0.002 0.000 0.270 200 S C 1.171 175.785 174.600 0.023 0.000 1.225 200 S CA -0.880 57.352 58.200 0.053 0.000 0.991 200 S CB 1.325 64.571 63.200 0.077 0.000 0.987 200 S HN 0.780 nan 8.310 nan 0.000 0.552 201 M N -0.664 118.964 119.600 0.048 0.000 2.213 201 M HA -0.045 4.436 4.480 0.002 0.000 0.263 201 M C 1.294 177.614 176.300 0.034 0.000 1.062 201 M CA 1.675 56.993 55.300 0.030 0.000 1.105 201 M CB -1.103 31.540 32.600 0.073 0.000 1.385 201 M HN 0.633 nan 8.290 nan 0.000 0.417 202 E N 1.270 121.502 120.200 0.053 0.000 2.077 202 E HA -0.096 4.255 4.350 0.002 0.000 0.193 202 E C 2.067 178.716 176.600 0.082 0.000 0.989 202 E CA 2.097 58.538 56.400 0.067 0.000 0.800 202 E CB -0.516 29.226 29.700 0.069 0.000 0.746 202 E HN 0.513 nan 8.360 nan 0.000 0.452 203 T N 0.197 114.797 114.554 0.076 0.000 2.812 203 T HA -0.057 4.294 4.350 0.002 0.000 0.264 203 T C 1.911 176.678 174.700 0.111 0.000 1.042 203 T CA 1.113 63.274 62.100 0.101 0.000 1.140 203 T CB -0.295 68.630 68.868 0.096 0.000 0.870 203 T HN 0.270 nan 8.240 nan 0.000 0.445 204 A N 1.806 124.628 122.820 0.002 0.000 1.877 204 A HA -0.129 4.192 4.320 0.002 0.000 0.216 204 A C 2.233 179.842 177.584 0.041 0.000 1.186 204 A CA 1.669 53.609 52.037 -0.162 0.000 0.620 204 A CB -0.447 18.270 19.000 -0.472 0.000 0.822 204 A HN 0.434 nan 8.150 nan 0.000 0.443 205 K N -0.986 119.450 120.400 0.060 0.000 2.147 205 K HA -0.084 4.237 4.320 0.002 0.000 0.205 205 K C 1.886 178.634 176.600 0.246 0.000 1.049 205 K CA 1.252 57.629 56.287 0.149 0.000 0.936 205 K CB -0.292 32.265 32.500 0.094 0.000 0.722 205 K HN 0.404 nan 8.250 nan 0.000 0.446 206 L N 1.159 122.517 121.223 0.224 0.000 2.027 206 L HA -0.122 4.219 4.340 0.002 0.000 0.206 206 L C 1.795 178.891 176.870 0.377 0.000 1.074 206 L CA 1.528 56.534 54.840 0.276 0.000 0.745 206 L CB -0.275 41.919 42.059 0.224 0.000 0.898 206 L HN 0.105 nan 8.230 nan 0.000 0.433 207 L N -1.816 119.625 121.223 0.362 0.000 2.083 207 L HA -0.248 4.093 4.340 0.002 0.000 0.209 207 L C 2.504 179.631 176.870 0.430 0.000 1.083 207 L CA 1.494 56.570 54.840 0.393 0.000 0.752 207 L CB -0.829 41.516 42.059 0.478 0.000 0.899 207 L HN 0.333 nan 8.230 nan 0.000 0.433 208 Y N 0.983 121.504 120.300 0.368 0.000 2.181 208 Y HA -0.312 4.239 4.550 0.001 0.000 0.288 208 Y C 2.959 178.961 175.900 0.171 0.000 1.146 208 Y CA 1.528 59.804 58.100 0.294 0.000 1.164 208 Y CB -0.290 38.334 38.460 0.272 0.000 0.982 208 Y HN 0.276 nan 8.280 nan 0.000 0.515 209 S N -1.321 114.488 115.700 0.180 0.000 2.440 209 S HA -0.247 4.224 4.470 0.002 0.000 0.238 209 S C 1.306 175.788 174.600 -0.197 0.000 1.010 209 S CA 1.306 59.487 58.200 -0.032 0.000 0.972 209 S CB -1.008 62.192 63.200 0.000 0.000 0.774 209 S HN 0.553 nan 8.310 nan 0.000 0.501 210 Y N 1.486 121.770 120.300 -0.027 0.000 2.524 210 Y HA 0.443 4.994 4.550 0.002 0.000 0.266 210 Y C 1.779 177.625 175.900 -0.090 0.000 1.180 210 Y CA -0.117 57.954 58.100 -0.048 0.000 1.244 210 Y CB 0.320 38.770 38.460 -0.016 0.000 1.125 210 Y HN 0.429 nan 8.280 nan 0.000 0.524 211 G N 0.168 108.932 108.800 -0.060 0.000 2.157 211 G HA2 -0.225 3.736 3.960 0.002 0.000 0.239 211 G HA3 -0.225 3.736 3.960 0.002 0.000 0.239 211 G C -0.115 174.739 174.900 -0.077 0.000 0.982 211 G CA -0.294 44.728 45.100 -0.130 0.000 0.650 211 G HN 0.104 nan 8.290 nan 0.000 0.527 212 I N 0.320 120.888 120.570 -0.003 0.000 2.396 212 I HA 0.373 4.544 4.170 0.002 0.000 0.289 212 I C 1.028 177.135 176.117 -0.016 0.000 1.056 212 I CA 0.216 61.482 61.300 -0.055 0.000 1.365 212 I CB 1.329 39.277 38.000 -0.088 0.000 1.407 212 I HN 0.050 nan 8.210 nan 0.000 0.509 213 K N 3.561 123.908 120.400 -0.087 0.000 2.402 213 K HA 0.216 4.537 4.320 0.002 0.000 0.203 213 K C -0.282 176.304 176.600 -0.025 0.000 1.077 213 K CA 0.158 56.523 56.287 0.130 0.000 1.051 213 K CB 0.531 33.146 32.500 0.192 0.000 0.907 213 K HN 0.500 nan 8.250 nan 0.000 0.554 214 N N 0.680 119.178 118.700 -0.338 0.000 2.399 214 N HA 0.313 5.054 4.740 0.002 0.000 0.280 214 N C -1.223 174.011 175.510 -0.461 0.000 1.008 214 N CA -0.261 52.716 53.050 -0.121 0.000 0.894 214 N CB 1.274 39.911 38.487 0.250 0.000 1.273 214 N HN -0.140 nan 8.380 nan 0.000 0.486 215 F N -0.005 119.991 119.950 0.077 0.000 2.563 215 F HA 0.316 4.844 4.527 0.002 0.000 0.316 215 F C 0.082 175.872 175.800 -0.017 0.000 1.076 215 F CA -0.942 57.086 58.000 0.045 0.000 0.921 215 F CB 2.110 41.135 39.000 0.042 0.000 1.209 215 F HN 0.206 nan 8.300 nan 0.000 0.462 216 D N 0.481 121.006 120.400 0.208 0.000 2.542 216 D HA 0.176 4.817 4.640 0.002 0.000 0.252 216 D C 0.800 177.168 176.300 0.113 0.000 1.222 216 D CA -0.348 53.720 54.000 0.114 0.000 0.895 216 D CB 1.610 42.474 40.800 0.105 0.000 1.207 216 D HN 0.605 nan 8.370 nan 0.000 0.558 217 T N 0.829 115.425 114.554 0.070 0.000 2.720 217 T HA -0.153 4.198 4.350 0.002 0.000 0.268 217 T C 1.181 175.903 174.700 0.036 0.000 1.037 217 T CA 1.157 63.281 62.100 0.041 0.000 1.144 217 T CB -0.542 68.323 68.868 -0.006 0.000 0.864 217 T HN 0.500 nan 8.240 nan 0.000 0.444 218 S N 1.449 117.172 115.700 0.039 0.000 3.336 218 S HA -0.054 4.417 4.470 0.002 0.000 0.362 218 S C 0.583 175.197 174.600 0.023 0.000 0.941 218 S CA 0.214 58.439 58.200 0.042 0.000 1.297 218 S CB -1.690 61.543 63.200 0.055 0.000 0.915 218 S HN 1.143 nan 8.310 nan 0.000 0.527 219 G N 1.652 110.443 108.800 -0.015 0.000 2.580 219 G HA2 0.481 4.442 3.960 0.002 0.000 0.278 219 G HA3 0.481 4.442 3.960 0.002 0.000 0.278 219 G C -0.017 174.854 174.900 -0.048 0.000 1.212 219 G CA -0.307 44.754 45.100 -0.065 0.000 0.939 219 G HN 0.939 nan 8.290 nan 0.000 0.513 220 Q N -1.318 118.427 119.800 -0.092 0.000 2.421 220 Q HA 0.468 4.809 4.340 0.002 0.000 0.255 220 Q C 0.824 176.773 176.000 -0.084 0.000 1.013 220 Q CA 0.269 56.031 55.803 -0.068 0.000 0.895 220 Q CB 0.940 29.625 28.738 -0.088 0.000 1.271 220 Q HN 1.422 nan 8.270 nan 0.000 0.460 221 G N 0.522 109.297 108.800 -0.041 0.000 2.336 221 G HA2 -0.115 3.846 3.960 0.002 0.000 0.194 221 G HA3 -0.115 3.846 3.960 0.002 0.000 0.194 221 G C 0.222 175.113 174.900 -0.014 0.000 0.999 221 G CA -0.229 44.853 45.100 -0.030 0.000 0.669 221 G HN 1.047 nan 8.290 nan 0.000 0.482 222 G N -0.275 108.520 108.800 -0.008 0.000 3.310 222 G HA2 0.516 4.477 3.960 0.002 0.000 0.176 222 G HA3 0.516 4.477 3.960 0.002 0.000 0.176 222 G C 0.157 175.040 174.900 -0.029 0.000 1.307 222 G CA 0.585 45.681 45.100 -0.007 0.000 0.935 222 G HN 0.642 nan 8.290 nan 0.000 0.628 223 T N 1.796 116.331 114.554 -0.031 0.000 2.866 223 T HA 0.098 4.449 4.350 0.002 0.000 0.293 223 T C 0.140 174.757 174.700 -0.138 0.000 1.005 223 T CA 0.289 62.306 62.100 -0.139 0.000 1.162 223 T CB 0.146 68.928 68.868 -0.142 0.000 0.968 223 T HN 0.391 nan 8.240 nan 0.000 0.530 224 N N 2.243 120.800 118.700 -0.238 0.000 2.527 224 N HA 0.127 4.868 4.740 0.002 0.000 0.236 224 N C 0.034 175.396 175.510 -0.247 0.000 0.999 224 N CA -0.616 52.352 53.050 -0.138 0.000 0.935 224 N CB 0.465 38.897 38.487 -0.091 0.000 1.132 224 N HN 0.684 nan 8.380 nan 0.000 0.511 225 W N 3.132 124.404 121.300 -0.045 0.000 2.584 225 W HA 0.190 4.850 4.660 0.001 0.000 0.264 225 W C 1.808 178.301 176.519 -0.044 0.000 1.264 225 W CA 0.065 57.369 57.345 -0.068 0.000 1.306 225 W CB 0.109 29.523 29.460 -0.077 0.000 1.110 225 W HN 0.551 nan 8.180 nan 0.000 0.606 226 I N -0.242 120.404 120.570 0.125 0.000 2.353 226 I HA -0.235 3.936 4.170 0.002 0.000 0.248 226 I C 2.535 178.595 176.117 -0.096 0.000 1.119 226 I CA 1.200 62.499 61.300 -0.002 0.000 1.417 226 I CB -0.759 37.195 38.000 -0.076 0.000 1.078 226 I HN -0.071 nan 8.210 nan 0.000 0.421 227 A N 1.111 123.873 122.820 -0.097 0.000 1.898 227 A HA -0.141 4.180 4.320 0.002 0.000 0.216 227 A C 2.290 179.798 177.584 -0.127 0.000 1.181 227 A CA 1.313 53.279 52.037 -0.119 0.000 0.620 227 A CB -0.704 18.222 19.000 -0.122 0.000 0.819 227 A HN 0.342 nan 8.150 nan 0.000 0.442 228 I N -0.290 120.169 120.570 -0.185 0.000 2.179 228 I HA -0.219 3.952 4.170 0.002 0.000 0.242 228 I C 2.401 178.504 176.117 -0.024 0.000 1.088 228 I CA 1.342 62.526 61.300 -0.193 0.000 1.357 228 I CB -0.298 37.410 38.000 -0.487 0.000 1.051 228 I HN 0.305 nan 8.210 nan 0.000 0.409 229 E N 0.252 120.480 120.200 0.048 0.000 2.152 229 E HA -0.215 4.136 4.350 0.002 0.000 0.192 229 E C 2.056 178.678 176.600 0.038 0.000 0.983 229 E CA 0.930 57.392 56.400 0.104 0.000 0.818 229 E CB -0.347 29.460 29.700 0.178 0.000 0.758 229 E HN 0.513 nan 8.360 nan 0.000 0.467 230 M N 0.606 120.190 119.600 -0.027 0.000 2.082 230 M HA -0.205 4.276 4.480 0.002 0.000 0.258 230 M C 2.140 178.426 176.300 -0.025 0.000 1.069 230 M CA 1.582 56.851 55.300 -0.053 0.000 1.102 230 M CB -0.146 32.394 32.600 -0.100 0.000 1.336 230 M HN 0.021 nan 8.290 nan 0.000 0.404 231 I N -0.263 120.292 120.570 -0.026 0.000 2.286 231 I HA -0.314 3.857 4.170 0.002 0.000 0.248 231 I C 2.483 178.604 176.117 0.006 0.000 1.115 231 I CA 1.329 62.621 61.300 -0.014 0.000 1.392 231 I CB -0.441 37.543 38.000 -0.028 0.000 1.065 231 I HN 0.347 nan 8.210 nan 0.000 0.418 232 R N 0.460 120.975 120.500 0.023 0.000 2.092 232 R HA -0.140 4.201 4.340 0.002 0.000 0.231 232 R C 1.859 178.172 176.300 0.021 0.000 1.119 232 R CA 1.344 57.465 56.100 0.036 0.000 0.970 232 R CB -0.272 30.072 30.300 0.072 0.000 0.864 232 R HN 0.364 nan 8.270 nan 0.000 0.440 233 D N 0.764 121.171 120.400 0.012 0.000 2.097 233 D HA -0.115 4.526 4.640 0.002 0.000 0.197 233 D C 1.943 178.245 176.300 0.004 0.000 0.984 233 D CA 1.039 55.035 54.000 -0.006 0.000 0.826 233 D CB -0.152 40.635 40.800 -0.023 0.000 0.973 233 D HN 0.173 nan 8.370 nan 0.000 0.460 234 I N 0.735 121.310 120.570 0.008 0.000 2.118 234 I HA -0.310 3.861 4.170 0.002 0.000 0.241 234 I C 2.560 178.688 176.117 0.018 0.000 1.070 234 I CA 1.180 62.489 61.300 0.016 0.000 1.327 234 I CB -0.158 37.848 38.000 0.010 0.000 1.034 234 I HN -0.097 nan 8.210 nan 0.000 0.405 235 R N 0.696 121.205 120.500 0.015 0.000 2.119 235 R HA -0.182 4.159 4.340 0.002 0.000 0.246 235 R C 1.932 178.242 176.300 0.017 0.000 1.146 235 R CA 1.586 57.695 56.100 0.016 0.000 0.962 235 R CB -0.263 30.047 30.300 0.015 0.000 0.863 235 R HN 0.412 nan 8.270 nan 0.000 0.442 236 R N -0.295 120.214 120.500 0.016 0.000 2.515 236 R HA 0.162 4.503 4.340 0.002 0.000 0.294 236 R C 0.428 176.744 176.300 0.026 0.000 1.021 236 R CA 0.730 56.840 56.100 0.018 0.000 1.081 236 R CB 0.180 30.488 30.300 0.012 0.000 1.263 236 R HN 0.276 nan 8.270 nan 0.000 0.557 237 G N 1.732 110.552 108.800 0.033 0.000 2.203 237 G HA2 -0.346 3.615 3.960 0.002 0.000 0.263 237 G HA3 -0.346 3.615 3.960 0.002 0.000 0.263 237 G C -0.242 174.701 174.900 0.071 0.000 1.012 237 G CA 0.446 45.577 45.100 0.052 0.000 0.749 237 G HN 0.587 nan 8.290 nan 0.000 0.512 238 N N 0.730 119.449 118.700 0.031 0.000 2.470 238 N HA 0.112 4.853 4.740 0.002 0.000 0.268 238 N C 1.717 177.219 175.510 -0.014 0.000 1.136 238 N CA -0.124 52.913 53.050 -0.022 0.000 0.961 238 N CB 0.131 38.561 38.487 -0.095 0.000 1.067 238 N HN 0.491 nan 8.380 nan 0.000 0.468 239 W N 4.430 125.752 121.300 0.038 0.000 2.611 239 W HA 0.018 4.679 4.660 0.002 0.000 0.251 239 W C 0.622 177.177 176.519 0.060 0.000 1.265 239 W CA -0.120 57.250 57.345 0.042 0.000 1.295 239 W CB -0.331 29.149 29.460 0.034 0.000 1.129 239 W HN 0.481 nan 8.180 nan 0.000 0.630 240 K N 1.184 121.209 120.400 -0.626 0.000 2.360 240 K HA -0.109 4.212 4.320 0.002 0.000 0.201 240 K C 2.477 179.048 176.600 -0.048 0.000 1.046 240 K CA 1.522 57.549 56.287 -0.433 0.000 0.940 240 K CB -0.301 31.926 32.500 -0.454 0.000 0.748 240 K HN 0.168 nan 8.250 nan 0.000 0.465 241 A N 1.520 124.329 122.820 -0.019 0.000 1.908 241 A HA -0.250 4.071 4.320 0.002 0.000 0.218 241 A C 1.837 179.444 177.584 0.038 0.000 1.181 241 A CA 1.695 53.738 52.037 0.010 0.000 0.627 241 A CB -0.343 18.669 19.000 0.021 0.000 0.818 241 A HN 0.341 nan 8.150 nan 0.000 0.445 242 E N -0.262 120.002 120.200 0.106 0.000 2.106 242 E HA -0.084 4.267 4.350 0.002 0.000 0.192 242 E C 2.262 178.946 176.600 0.140 0.000 0.984 242 E CA 1.179 57.651 56.400 0.120 0.000 0.806 242 E CB -0.125 29.671 29.700 0.160 0.000 0.750 242 E HN 0.564 nan 8.360 nan 0.000 0.458 243 S N 0.759 116.580 115.700 0.201 0.000 2.368 243 S HA -0.125 4.346 4.470 0.002 0.000 0.224 243 S C 2.144 176.867 174.600 0.205 0.000 1.029 243 S CA 0.828 59.200 58.200 0.286 0.000 0.988 243 S CB -0.180 63.240 63.200 0.367 0.000 0.838 243 S HN 0.388 nan 8.310 nan 0.000 0.462 244 A N 1.882 124.645 122.820 -0.096 0.000 1.917 244 A HA -0.213 4.108 4.320 0.002 0.000 0.219 244 A C 1.996 179.417 177.584 -0.272 0.000 1.182 244 A CA 2.088 53.729 52.037 -0.659 0.000 0.633 244 A CB -0.622 18.049 19.000 -0.548 0.000 0.819 244 A HN 0.482 nan 8.150 nan 0.000 0.448 245 K N -0.068 120.278 120.400 -0.090 0.000 2.113 245 K HA -0.203 4.118 4.320 0.002 0.000 0.208 245 K C 1.541 178.143 176.600 0.002 0.000 1.047 245 K CA 1.921 58.188 56.287 -0.034 0.000 0.928 245 K CB -0.325 32.174 32.500 -0.002 0.000 0.716 245 K HN 0.664 nan 8.250 nan 0.000 0.446 246 N N -1.075 117.659 118.700 0.056 0.000 2.459 246 N HA -0.074 4.667 4.740 0.002 0.000 0.181 246 N C 0.362 175.788 175.510 -0.140 0.000 1.046 246 N CA 0.666 53.712 53.050 -0.007 0.000 0.904 246 N CB 0.113 38.610 38.487 0.016 0.000 0.964 246 N HN 0.109 nan 8.380 nan 0.000 0.444 247 F N -0.133 119.773 119.950 -0.074 0.000 2.661 247 F HA 0.320 4.848 4.527 0.002 0.000 0.306 247 F C 1.227 177.036 175.800 0.016 0.000 1.094 247 F CA -0.253 57.741 58.000 -0.010 0.000 1.254 247 F CB 0.137 39.037 39.000 -0.166 0.000 1.040 247 F HN -0.044 nan 8.300 nan 0.000 0.562 248 L N 0.499 121.773 121.223 0.085 0.000 2.127 248 L HA -0.212 4.129 4.340 0.002 0.000 0.211 248 L C 1.621 178.548 176.870 0.094 0.000 1.089 248 L CA 1.477 56.348 54.840 0.051 0.000 0.757 248 L CB -0.383 41.677 42.059 0.001 0.000 0.899 248 L HN 0.216 nan 8.230 nan 0.000 0.434 249 D N -2.150 118.317 120.400 0.110 0.000 2.388 249 D HA -0.109 4.532 4.640 0.002 0.000 0.221 249 D C 0.407 176.793 176.300 0.143 0.000 1.133 249 D CA -0.447 53.608 54.000 0.093 0.000 0.831 249 D CB -0.292 40.540 40.800 0.054 0.000 0.962 249 D HN 0.178 nan 8.370 nan 0.000 0.502 250 W N 1.774 123.109 121.300 0.059 0.000 2.216 250 W HA 0.391 5.052 4.660 0.001 0.000 0.326 250 W C 0.332 176.901 176.519 0.084 0.000 1.319 250 W CA 1.836 59.251 57.345 0.116 0.000 1.213 250 W CB 0.879 30.514 29.460 0.293 0.000 1.171 250 W HN 0.250 nan 8.180 nan 0.000 0.557 251 G N 2.435 110.966 108.800 -0.449 0.000 2.357 251 G HA2 -0.006 3.955 3.960 0.002 0.000 0.643 251 G HA3 -0.006 3.955 3.960 0.002 0.000 0.643 251 G C -2.023 172.713 174.900 -0.274 0.000 1.358 251 G CA -1.041 43.900 45.100 -0.265 0.000 0.986 251 G HN 0.540 nan 8.290 nan 0.000 0.620 252 V N 2.091 121.871 119.914 -0.223 0.000 2.432 252 V HA 0.414 4.535 4.120 0.002 0.000 0.271 252 V C -1.658 174.143 176.094 -0.489 0.000 1.046 252 V CA -1.087 60.992 62.300 -0.368 0.000 0.945 252 V CB 1.310 33.009 31.823 -0.208 0.000 0.992 252 V HN 0.594 nan 8.190 nan 0.000 0.471 253 P HA 0.064 nan 4.420 nan 0.000 0.266 253 P C 1.213 178.216 177.300 -0.495 0.000 1.195 253 P CA 0.310 62.969 63.100 -0.735 0.000 0.768 253 P CB 0.443 31.309 31.700 -1.390 0.000 0.838 254 T N 2.442 116.825 114.554 -0.285 0.000 2.620 254 T HA -0.314 4.037 4.350 0.002 0.000 0.267 254 T C 1.747 176.341 174.700 -0.178 0.000 1.044 254 T CA 2.429 64.425 62.100 -0.174 0.000 1.161 254 T CB -0.806 68.008 68.868 -0.090 0.000 0.862 254 T HN 0.506 nan 8.240 nan 0.000 0.438 255 A N 1.315 124.035 122.820 -0.167 0.000 1.902 255 A HA 0.130 4.451 4.320 0.002 0.000 0.217 255 A C 2.676 180.140 177.584 -0.199 0.000 1.181 255 A CA 2.033 54.000 52.037 -0.118 0.000 0.623 255 A CB -1.164 17.819 19.000 -0.029 0.000 0.818 255 A HN 0.557 nan 8.150 nan 0.000 0.443 256 A N -0.975 121.611 122.820 -0.391 0.000 1.933 256 A HA -0.095 4.226 4.320 0.002 0.000 0.218 256 A C 2.472 179.842 177.584 -0.356 0.000 1.175 256 A CA 2.142 53.837 52.037 -0.570 0.000 0.628 256 A CB -0.884 17.245 19.000 -1.451 0.000 0.814 256 A HN 0.552 nan 8.150 nan 0.000 0.444 257 S N -0.512 115.003 115.700 -0.309 0.000 2.383 257 S HA -0.097 4.374 4.470 0.002 0.000 0.227 257 S C 1.886 176.433 174.600 -0.087 0.000 1.026 257 S CA 1.263 59.366 58.200 -0.162 0.000 0.981 257 S CB -0.535 62.580 63.200 -0.142 0.000 0.818 257 S HN 0.490 nan 8.310 nan 0.000 0.472 258 I N 1.277 121.801 120.570 -0.076 0.000 2.127 258 I HA -0.253 3.918 4.170 0.002 0.000 0.241 258 I C 2.595 178.740 176.117 0.047 0.000 1.075 258 I CA 1.599 62.892 61.300 -0.012 0.000 1.334 258 I CB -0.375 37.627 38.000 0.002 0.000 1.040 258 I HN 0.359 nan 8.210 nan 0.000 0.405 259 M N -0.123 119.477 119.600 -0.001 0.000 2.080 259 M HA -0.234 4.247 4.480 0.002 0.000 0.260 259 M C 2.242 178.584 176.300 0.069 0.000 1.068 259 M CA 1.818 57.102 55.300 -0.026 0.000 1.109 259 M CB -0.569 31.819 32.600 -0.354 0.000 1.342 259 M HN 0.211 nan 8.290 nan 0.000 0.405 260 E N -0.159 120.053 120.200 0.019 0.000 2.077 260 E HA -0.161 4.190 4.350 0.002 0.000 0.193 260 E C 2.112 178.749 176.600 0.063 0.000 0.989 260 E CA 1.465 57.907 56.400 0.071 0.000 0.800 260 E CB -0.145 29.598 29.700 0.072 0.000 0.746 260 E HN 0.352 nan 8.360 nan 0.000 0.452 261 V N 1.022 120.929 119.914 -0.013 0.000 2.323 261 V HA -0.207 3.914 4.120 0.002 0.000 0.244 261 V C 2.405 178.467 176.094 -0.053 0.000 1.041 261 V CA 1.760 63.984 62.300 -0.127 0.000 1.025 261 V CB -0.458 31.236 31.823 -0.216 0.000 0.656 261 V HN 0.104 nan 8.190 nan 0.000 0.451 262 R N -0.615 119.920 120.500 0.058 0.000 2.105 262 R HA -0.222 4.119 4.340 0.002 0.000 0.239 262 R C 2.229 178.609 176.300 0.134 0.000 1.135 262 R CA 1.947 58.103 56.100 0.094 0.000 0.967 262 R CB -0.684 29.711 30.300 0.159 0.000 0.861 262 R HN 0.588 nan 8.270 nan 0.000 0.442 263 Y N 0.246 120.617 120.300 0.119 0.000 2.184 263 Y HA -0.128 4.423 4.550 0.001 0.000 0.290 263 Y C 2.458 178.365 175.900 0.011 0.000 1.129 263 Y CA 1.937 60.108 58.100 0.119 0.000 1.144 263 Y CB -0.236 38.332 38.460 0.180 0.000 0.995 263 Y HN 0.279 nan 8.280 nan 0.000 0.513 264 S N -1.084 114.654 115.700 0.064 0.000 2.425 264 S HA -0.009 4.462 4.470 0.002 0.000 0.225 264 S C 0.799 175.285 174.600 -0.191 0.000 1.024 264 S CA 0.482 58.645 58.200 -0.061 0.000 0.951 264 S CB -0.272 62.929 63.200 0.001 0.000 0.796 264 S HN 0.163 nan 8.310 nan 0.000 0.498 265 V N 2.975 122.760 119.914 -0.216 0.000 2.260 265 V HA 0.470 4.591 4.120 0.002 0.000 0.263 265 V C -2.340 173.646 176.094 -0.181 0.000 1.036 265 V CA -2.136 59.976 62.300 -0.315 0.000 0.874 265 V CB 1.350 32.890 31.823 -0.473 0.000 1.116 265 V HN 0.057 nan 8.190 nan 0.000 0.454 266 P HA -0.099 nan 4.420 nan 0.000 0.221 266 P C 0.709 177.984 177.300 -0.042 0.000 1.145 266 P CA 1.429 64.470 63.100 -0.097 0.000 0.795 266 P CB 0.133 31.759 31.700 -0.124 0.000 0.775 267 D N -1.246 119.138 120.400 -0.028 0.000 2.340 267 D HA -0.009 4.632 4.640 0.002 0.000 0.217 267 D C 0.299 176.673 176.300 0.123 0.000 1.081 267 D CA -0.008 54.020 54.000 0.047 0.000 0.842 267 D CB -0.664 40.176 40.800 0.067 0.000 0.934 267 D HN 0.117 nan 8.370 nan 0.000 0.511 268 S N 0.224 116.006 115.700 0.137 0.000 2.573 268 S HA 0.148 4.619 4.470 0.002 0.000 0.277 268 S C -0.108 174.649 174.600 0.261 0.000 1.346 268 S CA -0.865 57.501 58.200 0.278 0.000 1.034 268 S CB 0.385 63.806 63.200 0.368 0.000 0.879 268 S HN 0.203 nan 8.310 nan 0.000 0.528 269 F N 2.974 122.998 119.950 0.124 0.000 2.411 269 F HA 0.593 5.121 4.527 0.001 0.000 0.355 269 F C -0.617 175.235 175.800 0.086 0.000 1.117 269 F CA -1.343 56.672 58.000 0.025 0.000 1.139 269 F CB 0.427 39.372 39.000 -0.092 0.000 1.120 269 F HN 0.598 nan 8.300 nan 0.000 0.493 270 L N 7.709 128.630 121.223 -0.504 0.000 2.349 270 L HA 0.522 4.863 4.340 0.002 0.000 0.278 270 L C -1.310 175.291 176.870 -0.448 0.000 0.996 270 L CA -0.941 53.712 54.840 -0.311 0.000 0.825 270 L CB 1.798 43.805 42.059 -0.088 0.000 1.243 270 L HN 0.383 nan 8.230 nan 0.000 0.412 271 V N 3.478 123.205 119.914 -0.311 0.000 2.407 271 V HA 0.422 4.543 4.120 0.002 0.000 0.278 271 V C 0.760 176.823 176.094 -0.052 0.000 1.037 271 V CA -0.498 61.705 62.300 -0.161 0.000 0.900 271 V CB 1.294 33.081 31.823 -0.060 0.000 0.983 271 V HN 0.880 nan 8.190 nan 0.000 0.459 272 G N 3.515 112.295 108.800 -0.033 0.000 2.356 272 G HA2 0.581 4.542 3.960 0.002 0.000 0.312 272 G HA3 0.581 4.542 3.960 0.002 0.000 0.312 272 G C -0.081 174.826 174.900 0.012 0.000 1.096 272 G CA 0.050 45.145 45.100 -0.009 0.000 0.950 272 G HN 0.931 nan 8.290 nan 0.000 0.428 273 S N 0.840 116.551 115.700 0.018 0.000 2.638 273 S HA 0.883 5.354 4.470 0.002 0.000 0.274 273 S C -0.184 174.432 174.600 0.027 0.000 1.157 273 S CA -0.305 57.916 58.200 0.035 0.000 0.826 273 S CB 1.952 65.185 63.200 0.056 0.000 1.139 273 S HN 2.268 nan 8.310 nan 0.000 0.474 274 G N -0.542 108.281 108.800 0.038 0.000 2.768 274 G HA2 0.465 4.426 3.960 0.002 0.000 0.666 274 G HA3 0.465 4.426 3.960 0.002 0.000 0.666 274 G C 0.856 175.766 174.900 0.018 0.000 1.162 274 G CA 0.209 45.328 45.100 0.031 0.000 1.226 274 G HN 2.511 nan 8.290 nan 0.000 0.535 275 G N 0.126 108.942 108.800 0.027 0.000 2.137 275 G HA2 -0.112 3.849 3.960 0.002 0.000 0.237 275 G HA3 -0.112 3.849 3.960 0.002 0.000 0.237 275 G C 0.370 175.289 174.900 0.032 0.000 1.002 275 G CA 0.226 45.338 45.100 0.020 0.000 0.702 275 G HN 1.508 nan 8.290 nan 0.000 0.515 276 I N 0.663 121.262 120.570 0.047 0.000 2.363 276 I HA 0.338 4.509 4.170 0.002 0.000 0.292 276 I C 1.190 177.360 176.117 0.089 0.000 1.075 276 I CA -0.027 61.309 61.300 0.060 0.000 1.333 276 I CB 1.001 39.041 38.000 0.067 0.000 1.415 276 I HN 0.071 nan 8.210 nan 0.000 0.502 277 R N 3.199 123.748 120.500 0.082 0.000 2.487 277 R HA 0.188 4.529 4.340 0.002 0.000 0.272 277 R C 0.334 176.700 176.300 0.110 0.000 0.928 277 R CA 0.116 56.284 56.100 0.112 0.000 1.077 277 R CB 0.563 30.907 30.300 0.073 0.000 1.265 277 R HN 0.725 nan 8.270 nan 0.000 0.537 278 S N -2.668 113.067 115.700 0.058 0.000 2.638 278 S HA 0.486 4.957 4.470 0.002 0.000 0.274 278 S C 0.940 175.537 174.600 -0.005 0.000 1.157 278 S CA -0.247 57.962 58.200 0.015 0.000 0.826 278 S CB 1.591 64.803 63.200 0.020 0.000 1.139 278 S HN 0.010 nan 8.310 nan 0.000 0.474 279 G N 0.125 108.907 108.800 -0.031 0.000 2.471 279 G HA2 -0.008 3.953 3.960 0.002 0.000 0.219 279 G HA3 -0.008 3.953 3.960 0.002 0.000 0.219 279 G C 1.076 175.962 174.900 -0.024 0.000 1.125 279 G CA 0.509 45.590 45.100 -0.032 0.000 0.775 279 G HN 0.659 nan 8.290 nan 0.000 0.548 280 L N 0.201 121.413 121.223 -0.017 0.000 2.072 280 L HA -0.029 4.312 4.340 0.002 0.000 0.205 280 L C 2.247 179.117 176.870 0.001 0.000 1.079 280 L CA 1.488 56.321 54.840 -0.011 0.000 0.752 280 L CB -0.288 41.767 42.059 -0.007 0.000 0.906 280 L HN 0.109 nan 8.230 nan 0.000 0.436 281 D N 0.434 120.839 120.400 0.009 0.000 2.116 281 D HA -0.210 4.431 4.640 0.002 0.000 0.193 281 D C 2.153 178.462 176.300 0.015 0.000 0.998 281 D CA 1.556 55.566 54.000 0.016 0.000 0.836 281 D CB -0.086 40.730 40.800 0.026 0.000 0.951 281 D HN 0.448 nan 8.370 nan 0.000 0.449 282 A N 1.174 124.003 122.820 0.014 0.000 1.883 282 A HA -0.099 4.222 4.320 0.002 0.000 0.217 282 A C 2.364 179.951 177.584 0.006 0.000 1.186 282 A CA 2.609 54.655 52.037 0.014 0.000 0.624 282 A CB -0.853 18.154 19.000 0.012 0.000 0.822 282 A HN 0.256 nan 8.150 nan 0.000 0.444 283 A N -0.261 122.557 122.820 -0.003 0.000 1.902 283 A HA -0.182 4.139 4.320 0.002 0.000 0.217 283 A C 2.115 179.701 177.584 0.004 0.000 1.181 283 A CA 1.884 53.918 52.037 -0.006 0.000 0.623 283 A CB -0.469 18.522 19.000 -0.016 0.000 0.818 283 A HN 0.567 nan 8.150 nan 0.000 0.443 284 K N -0.309 120.096 120.400 0.008 0.000 2.032 284 K HA -0.100 4.221 4.320 0.002 0.000 0.209 284 K C 2.333 178.946 176.600 0.020 0.000 1.048 284 K CA 1.219 57.515 56.287 0.016 0.000 0.927 284 K CB -0.382 32.126 32.500 0.015 0.000 0.712 284 K HN 0.439 nan 8.250 nan 0.000 0.441 285 A N 1.386 124.216 122.820 0.016 0.000 1.908 285 A HA -0.169 4.152 4.320 0.002 0.000 0.218 285 A C 2.140 179.735 177.584 0.018 0.000 1.181 285 A CA 1.430 53.476 52.037 0.015 0.000 0.627 285 A CB -0.591 18.415 19.000 0.011 0.000 0.818 285 A HN 0.187 nan 8.150 nan 0.000 0.445 286 I N -0.456 120.123 120.570 0.014 0.000 2.193 286 I HA -0.211 3.960 4.170 0.002 0.000 0.240 286 I C 2.995 179.122 176.117 0.017 0.000 1.084 286 I CA 0.977 62.284 61.300 0.011 0.000 1.365 286 I CB -0.424 37.580 38.000 0.008 0.000 1.064 286 I HN 0.322 nan 8.210 nan 0.000 0.410 287 A N 0.864 123.695 122.820 0.018 0.000 1.917 287 A HA -0.221 4.100 4.320 0.002 0.000 0.219 287 A C 2.363 179.975 177.584 0.047 0.000 1.182 287 A CA 1.614 53.665 52.037 0.024 0.000 0.633 287 A CB -1.036 17.977 19.000 0.023 0.000 0.819 287 A HN 0.418 nan 8.150 nan 0.000 0.448 288 L N -2.266 118.998 121.223 0.068 0.000 2.127 288 L HA -0.096 4.245 4.340 0.002 0.000 0.211 288 L C 1.922 178.890 176.870 0.165 0.000 1.089 288 L CA 1.414 56.333 54.840 0.132 0.000 0.757 288 L CB -0.140 41.980 42.059 0.102 0.000 0.899 288 L HN 0.665 nan 8.230 nan 0.000 0.434 289 G N -2.443 106.406 108.800 0.081 0.000 3.658 289 G HA2 0.008 3.969 3.960 0.002 0.000 0.220 289 G HA3 0.008 3.969 3.960 0.002 0.000 0.220 289 G C 0.167 175.082 174.900 0.024 0.000 0.917 289 G CA -0.054 45.078 45.100 0.053 0.000 0.865 289 G HN 0.381 nan 8.290 nan 0.000 0.652 290 A N 0.425 123.253 122.820 0.014 0.000 2.332 290 A HA 0.591 4.912 4.320 0.002 0.000 0.258 290 A C 0.949 178.515 177.584 -0.029 0.000 1.087 290 A CA 0.580 52.602 52.037 -0.024 0.000 0.802 290 A CB 0.470 19.454 19.000 -0.026 0.000 1.042 290 A HN 0.073 nan 8.150 nan 0.000 0.489 291 D N -0.359 119.994 120.400 -0.077 0.000 2.277 291 D HA 0.127 4.768 4.640 0.002 0.000 0.209 291 D C 0.600 176.912 176.300 0.020 0.000 0.970 291 D CA 1.442 55.435 54.000 -0.012 0.000 0.874 291 D CB 0.132 40.950 40.800 0.030 0.000 0.982 291 D HN 0.664 nan 8.370 nan 0.000 0.504 292 I N -2.813 117.735 120.570 -0.037 0.000 2.994 292 I HA 0.653 4.824 4.170 0.002 0.000 0.306 292 I C -1.354 174.768 176.117 0.008 0.000 1.195 292 I CA -1.384 59.934 61.300 0.031 0.000 1.001 292 I CB 2.463 40.545 38.000 0.137 0.000 1.244 292 I HN -0.278 nan 8.210 nan 0.000 0.437 293 A N 2.725 125.564 122.820 0.031 0.000 2.309 293 A HA 0.827 5.148 4.320 0.002 0.000 0.298 293 A C 0.128 177.747 177.584 0.058 0.000 1.165 293 A CA -0.144 51.914 52.037 0.035 0.000 0.821 293 A CB 0.661 19.683 19.000 0.036 0.000 1.102 293 A HN 1.124 nan 8.150 nan 0.000 0.500 294 G N 1.004 109.843 108.800 0.064 0.000 2.388 294 G HA2 0.596 4.557 3.960 0.002 0.000 0.330 294 G HA3 0.596 4.557 3.960 0.002 0.000 0.330 294 G C -0.663 174.297 174.900 0.101 0.000 1.142 294 G CA -0.597 44.554 45.100 0.087 0.000 0.908 294 G HN 0.643 nan 8.290 nan 0.000 0.473 295 M N 1.200 120.878 119.600 0.129 0.000 2.446 295 M HA 0.558 5.039 4.480 0.002 0.000 0.294 295 M C 0.400 176.773 176.300 0.121 0.000 1.158 295 M CA -0.787 54.599 55.300 0.143 0.000 0.899 295 M CB 2.635 35.371 32.600 0.227 0.000 1.687 295 M HN 0.634 nan 8.290 nan 0.000 0.455 296 A N 1.988 124.857 122.820 0.082 0.000 1.878 296 A HA 0.370 4.691 4.320 0.002 0.000 0.188 296 A C 1.366 178.944 177.584 -0.012 0.000 2.104 296 A CA -0.138 51.933 52.037 0.057 0.000 1.140 296 A CB -0.452 18.600 19.000 0.087 0.000 1.057 296 A HN 0.822 nan 8.150 nan 0.000 0.646 297 L N 0.893 122.104 121.223 -0.021 0.000 2.010 297 L HA -0.134 4.207 4.340 0.002 0.000 0.219 297 L C -0.544 176.220 176.870 -0.178 0.000 1.077 297 L CA 2.708 57.492 54.840 -0.093 0.000 0.773 297 L CB -1.023 40.980 42.059 -0.093 0.000 0.892 297 L HN 0.314 nan 8.230 nan 0.000 0.436 298 P HA -0.089 nan 4.420 nan 0.000 0.223 298 P C 1.817 178.655 177.300 -0.770 0.000 1.151 298 P CA 1.037 63.891 63.100 -0.409 0.000 0.787 298 P CB 0.066 31.600 31.700 -0.276 0.000 0.788 299 V N 0.786 120.365 119.914 -0.559 0.000 2.358 299 V HA -0.189 3.932 4.120 0.002 0.000 0.246 299 V C 2.709 178.596 176.094 -0.345 0.000 1.047 299 V CA 1.231 63.220 62.300 -0.518 0.000 1.035 299 V CB -1.175 30.552 31.823 -0.161 0.000 0.658 299 V HN 0.062 nan 8.190 nan 0.000 0.452 300 L N 0.066 121.150 121.223 -0.232 0.000 1.989 300 L HA -0.246 4.095 4.340 0.002 0.000 0.211 300 L C 2.663 179.403 176.870 -0.218 0.000 1.071 300 L CA 2.144 56.875 54.840 -0.182 0.000 0.749 300 L CB -0.418 41.550 42.059 -0.152 0.000 0.890 300 L HN 0.348 nan 8.230 nan 0.000 0.431 301 K N -0.855 119.389 120.400 -0.260 0.000 2.097 301 K HA -0.132 4.189 4.320 0.002 0.000 0.206 301 K C 2.125 178.601 176.600 -0.205 0.000 1.049 301 K CA 1.551 57.702 56.287 -0.225 0.000 0.933 301 K CB -0.075 32.295 32.500 -0.215 0.000 0.717 301 K HN 0.251 nan 8.250 nan 0.000 0.442 302 S N 0.766 116.276 115.700 -0.316 0.000 2.368 302 S HA -0.093 4.378 4.470 0.002 0.000 0.224 302 S C 2.113 176.606 174.600 -0.178 0.000 1.029 302 S CA 1.105 59.136 58.200 -0.281 0.000 0.988 302 S CB -0.143 62.773 63.200 -0.475 0.000 0.838 302 S HN 0.428 nan 8.310 nan 0.000 0.462 303 A N 1.247 123.958 122.820 -0.181 0.000 1.933 303 A HA -0.044 4.277 4.320 0.002 0.000 0.218 303 A C 2.013 179.564 177.584 -0.056 0.000 1.175 303 A CA 1.135 53.113 52.037 -0.097 0.000 0.628 303 A CB -0.671 18.279 19.000 -0.083 0.000 0.814 303 A HN 0.502 nan 8.150 nan 0.000 0.444 304 I N -0.557 119.976 120.570 -0.061 0.000 2.315 304 I HA -0.235 3.936 4.170 0.002 0.000 0.248 304 I C 2.385 178.509 176.117 0.012 0.000 1.117 304 I CA 1.406 62.701 61.300 -0.009 0.000 1.404 304 I CB -0.300 37.704 38.000 0.007 0.000 1.071 304 I HN 0.423 nan 8.210 nan 0.000 0.419 305 E N 0.547 120.741 120.200 -0.009 0.000 2.204 305 E HA 0.080 4.431 4.350 0.002 0.000 0.194 305 E C 0.866 177.465 176.600 -0.002 0.000 0.989 305 E CA 0.640 57.039 56.400 -0.002 0.000 0.824 305 E CB 0.089 29.780 29.700 -0.015 0.000 0.756 305 E HN 0.564 nan 8.360 nan 0.000 0.477 306 G N 0.175 108.969 108.800 -0.009 0.000 2.339 306 G HA2 -0.137 3.824 3.960 0.002 0.000 0.381 306 G HA3 -0.137 3.824 3.960 0.002 0.000 0.381 306 G C -0.168 174.738 174.900 0.011 0.000 1.400 306 G CA -0.213 44.890 45.100 0.005 0.000 1.002 306 G HN -0.019 nan 8.290 nan 0.000 0.633 307 K N 0.037 120.455 120.400 0.031 0.000 2.032 307 K HA -0.157 4.164 4.320 0.002 0.000 0.209 307 K C 2.446 179.090 176.600 0.074 0.000 1.048 307 K CA 2.351 58.673 56.287 0.058 0.000 0.927 307 K CB -0.126 32.413 32.500 0.064 0.000 0.712 307 K HN 0.578 nan 8.250 nan 0.000 0.441 308 E N 0.311 120.548 120.200 0.062 0.000 2.106 308 E HA -0.161 4.190 4.350 0.002 0.000 0.192 308 E C 1.992 178.630 176.600 0.064 0.000 0.984 308 E CA 1.258 57.701 56.400 0.073 0.000 0.806 308 E CB -0.591 29.142 29.700 0.055 0.000 0.750 308 E HN 0.223 nan 8.360 nan 0.000 0.458 309 S N 0.686 116.406 115.700 0.034 0.000 2.368 309 S HA -0.127 4.344 4.470 0.002 0.000 0.225 309 S C 1.938 176.539 174.600 0.002 0.000 1.030 309 S CA 0.946 59.156 58.200 0.015 0.000 0.999 309 S CB -0.234 62.960 63.200 -0.010 0.000 0.844 309 S HN 0.242 nan 8.310 nan 0.000 0.459 310 L N 1.783 122.990 121.223 -0.026 0.000 2.093 310 L HA 0.066 4.406 4.340 0.002 0.000 0.208 310 L C 2.194 179.029 176.870 -0.057 0.000 1.085 310 L CA 1.884 56.659 54.840 -0.108 0.000 0.755 310 L CB -0.797 41.199 42.059 -0.105 0.000 0.904 310 L HN 0.354 nan 8.230 nan 0.000 0.435 311 E N -1.046 119.222 120.200 0.112 0.000 2.051 311 E HA -0.296 4.055 4.350 0.002 0.000 0.192 311 E C 2.091 178.789 176.600 0.164 0.000 0.991 311 E CA 1.234 57.791 56.400 0.261 0.000 0.799 311 E CB -0.147 29.774 29.700 0.368 0.000 0.748 311 E HN 0.431 nan 8.360 nan 0.000 0.449 312 Q N 0.615 120.484 119.800 0.115 0.000 2.124 312 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 312 Q C 1.774 177.793 176.000 0.032 0.000 0.977 312 Q CA 1.386 57.238 55.803 0.081 0.000 0.850 312 Q CB -0.491 28.286 28.738 0.065 0.000 0.901 312 Q HN 0.349 nan 8.270 nan 0.000 0.429 313 F N -0.492 119.369 119.950 -0.148 0.000 2.095 313 F HA -0.199 4.329 4.527 0.001 0.000 0.298 313 F C 1.616 177.287 175.800 -0.215 0.000 1.104 313 F CA 1.694 59.559 58.000 -0.225 0.000 1.232 313 F CB -0.369 38.404 39.000 -0.380 0.000 0.987 313 F HN 0.157 nan 8.300 nan 0.000 0.475 314 F N 0.189 119.935 119.950 -0.340 0.000 2.186 314 F HA -0.135 4.392 4.527 0.001 0.000 0.299 314 F C 2.600 178.132 175.800 -0.447 0.000 1.090 314 F CA 0.892 58.530 58.000 -0.603 0.000 1.307 314 F CB -0.426 37.953 39.000 -1.034 0.000 1.019 314 F HN -0.188 nan 8.300 nan 0.000 0.489 315 R N 0.538 121.002 120.500 -0.061 0.000 2.083 315 R HA -0.220 4.121 4.340 0.002 0.000 0.237 315 R C 2.244 178.590 176.300 0.076 0.000 1.137 315 R CA 1.737 57.906 56.100 0.114 0.000 0.951 315 R CB -0.364 30.035 30.300 0.165 0.000 0.851 315 R HN 0.226 nan 8.270 nan 0.000 0.434 316 K N 0.634 121.019 120.400 -0.025 0.000 2.002 316 K HA -0.150 4.171 4.320 0.002 0.000 0.209 316 K C 2.016 178.603 176.600 -0.021 0.000 1.048 316 K CA 1.298 57.583 56.287 -0.003 0.000 0.930 316 K CB -0.001 32.453 32.500 -0.076 0.000 0.714 316 K HN 0.006 nan 8.250 nan 0.000 0.438 317 I N 1.805 122.236 120.570 -0.233 0.000 2.151 317 I HA -0.296 3.875 4.170 0.002 0.000 0.243 317 I C 2.367 178.458 176.117 -0.043 0.000 1.080 317 I CA 1.492 62.673 61.300 -0.198 0.000 1.339 317 I CB -0.925 36.880 38.000 -0.325 0.000 1.039 317 I HN 0.280 nan 8.210 nan 0.000 0.409 318 I N -0.271 120.306 120.570 0.012 0.000 2.252 318 I HA -0.312 3.859 4.170 0.002 0.000 0.245 318 I C 2.577 178.774 176.117 0.134 0.000 1.102 318 I CA 1.125 62.466 61.300 0.068 0.000 1.385 318 I CB -0.453 37.614 38.000 0.112 0.000 1.064 318 I HN 0.069 nan 8.210 nan 0.000 0.414 319 F N 2.167 122.160 119.950 0.072 0.000 2.102 319 F HA -0.229 4.299 4.527 0.002 0.000 0.298 319 F C 2.352 178.231 175.800 0.132 0.000 1.105 319 F CA 1.825 59.914 58.000 0.148 0.000 1.239 319 F CB -0.301 38.763 39.000 0.107 0.000 0.991 319 F HN 0.037 nan 8.300 nan 0.000 0.474 320 E N 0.150 120.314 120.200 -0.061 0.000 2.077 320 E HA -0.223 4.128 4.350 0.002 0.000 0.193 320 E C 2.097 178.612 176.600 -0.142 0.000 0.989 320 E CA 1.354 57.660 56.400 -0.157 0.000 0.800 320 E CB -0.464 29.220 29.700 -0.027 0.000 0.746 320 E HN 0.435 nan 8.360 nan 0.000 0.452 321 L N 1.673 122.846 121.223 -0.083 0.000 2.012 321 L HA -0.206 4.135 4.340 0.002 0.000 0.210 321 L C 1.829 178.633 176.870 -0.111 0.000 1.073 321 L CA 1.929 56.724 54.840 -0.074 0.000 0.748 321 L CB -0.116 41.915 42.059 -0.048 0.000 0.891 321 L HN -0.116 nan 8.230 nan 0.000 0.431 322 K N -0.569 119.747 120.400 -0.139 0.000 2.148 322 K HA -0.020 4.301 4.320 0.002 0.000 0.204 322 K C 2.111 178.600 176.600 -0.184 0.000 1.050 322 K CA 1.048 57.188 56.287 -0.245 0.000 0.942 322 K CB -0.360 31.911 32.500 -0.382 0.000 0.724 322 K HN 0.490 nan 8.250 nan 0.000 0.446 323 A N 1.607 124.341 122.820 -0.142 0.000 1.908 323 A HA -0.167 4.154 4.320 0.002 0.000 0.218 323 A C 2.372 179.918 177.584 -0.063 0.000 1.181 323 A CA 1.996 53.970 52.037 -0.105 0.000 0.627 323 A CB -0.723 18.044 19.000 -0.387 0.000 0.818 323 A HN 0.333 nan 8.150 nan 0.000 0.445 324 A N -0.803 121.968 122.820 -0.083 0.000 1.930 324 A HA -0.033 4.287 4.320 0.002 0.000 0.217 324 A C 2.237 179.797 177.584 -0.040 0.000 1.175 324 A CA 1.647 53.658 52.037 -0.043 0.000 0.627 324 A CB -0.494 18.482 19.000 -0.040 0.000 0.815 324 A HN 0.541 nan 8.150 nan 0.000 0.443 325 M N -1.911 117.646 119.600 -0.072 0.000 2.132 325 M HA -0.117 4.364 4.480 0.002 0.000 0.263 325 M C 2.383 178.635 176.300 -0.079 0.000 1.065 325 M CA 1.989 57.239 55.300 -0.082 0.000 1.122 325 M CB -0.392 32.136 32.600 -0.120 0.000 1.365 325 M HN 0.502 nan 8.290 nan 0.000 0.411 326 M N 1.045 120.597 119.600 -0.079 0.000 2.080 326 M HA -0.154 4.327 4.480 0.002 0.000 0.260 326 M C 1.666 177.956 176.300 -0.018 0.000 1.068 326 M CA 1.939 57.220 55.300 -0.031 0.000 1.109 326 M CB -0.449 32.214 32.600 0.106 0.000 1.342 326 M HN 0.200 nan 8.290 nan 0.000 0.405 327 L N -0.689 120.541 121.223 0.012 0.000 2.554 327 L HA 0.036 4.377 4.340 0.002 0.000 0.226 327 L C 1.347 178.212 176.870 -0.009 0.000 1.137 327 L CA 1.053 55.920 54.840 0.046 0.000 0.863 327 L CB -0.890 41.260 42.059 0.151 0.000 0.985 327 L HN 0.505 nan 8.230 nan 0.000 0.451 328 T N -4.642 109.897 114.554 -0.025 0.000 3.054 328 T HA 0.250 4.601 4.350 0.002 0.000 0.255 328 T C 1.324 175.994 174.700 -0.050 0.000 1.035 328 T CA 0.295 62.373 62.100 -0.036 0.000 0.941 328 T CB 0.641 69.500 68.868 -0.016 0.000 1.026 328 T HN 0.310 nan 8.240 nan 0.000 0.533 329 G N 1.490 110.251 108.800 -0.065 0.000 2.273 329 G HA2 -0.238 3.723 3.960 0.002 0.000 0.280 329 G HA3 -0.238 3.723 3.960 0.002 0.000 0.280 329 G C -0.033 174.838 174.900 -0.048 0.000 1.047 329 G CA 0.094 45.157 45.100 -0.062 0.000 0.869 329 G HN 0.660 nan 8.290 nan 0.000 0.502 330 S N -0.093 115.574 115.700 -0.054 0.000 2.404 330 S HA 0.387 4.858 4.470 0.002 0.000 0.309 330 S C 1.459 176.019 174.600 -0.067 0.000 1.076 330 S CA -0.087 58.083 58.200 -0.051 0.000 1.095 330 S CB 1.358 64.531 63.200 -0.046 0.000 0.972 330 S HN 0.727 nan 8.310 nan 0.000 0.484 331 K N 1.625 121.991 120.400 -0.056 0.000 2.217 331 K HA -0.020 4.300 4.320 0.002 0.000 0.202 331 K C 0.002 176.562 176.600 -0.066 0.000 1.051 331 K CA 0.983 57.231 56.287 -0.065 0.000 0.952 331 K CB -0.162 32.311 32.500 -0.045 0.000 0.736 331 K HN 0.601 nan 8.250 nan 0.000 0.453 332 D N -1.320 119.049 120.400 -0.051 0.000 2.664 332 D HA 0.077 4.718 4.640 0.002 0.000 0.292 332 D C 0.789 177.068 176.300 -0.034 0.000 1.214 332 D CA -0.845 53.129 54.000 -0.043 0.000 0.932 332 D CB 0.984 41.766 40.800 -0.030 0.000 1.420 332 D HN -0.238 nan 8.370 nan 0.000 0.471 333 V N 0.300 120.200 119.914 -0.024 0.000 2.343 333 V HA -0.203 3.918 4.120 0.002 0.000 0.247 333 V C 1.612 177.702 176.094 -0.007 0.000 1.051 333 V CA 2.120 64.412 62.300 -0.012 0.000 1.036 333 V CB -0.623 31.201 31.823 0.002 0.000 0.654 333 V HN 0.595 nan 8.190 nan 0.000 0.451 334 D N 0.273 120.669 120.400 -0.006 0.000 2.149 334 D HA -0.153 4.487 4.640 0.002 0.000 0.198 334 D C 2.224 178.518 176.300 -0.010 0.000 0.990 334 D CA 1.694 55.691 54.000 -0.005 0.000 0.839 334 D CB -0.009 40.788 40.800 -0.005 0.000 0.948 334 D HN 0.469 nan 8.370 nan 0.000 0.460 335 A N 0.880 123.691 122.820 -0.015 0.000 1.898 335 A HA -0.135 4.186 4.320 0.002 0.000 0.216 335 A C 2.166 179.740 177.584 -0.017 0.000 1.181 335 A CA 0.756 52.784 52.037 -0.017 0.000 0.620 335 A CB -0.617 18.370 19.000 -0.021 0.000 0.819 335 A HN 0.223 nan 8.150 nan 0.000 0.442 336 L N 0.142 121.354 121.223 -0.019 0.000 2.042 336 L HA -0.156 4.185 4.340 0.002 0.000 0.210 336 L C 2.122 178.987 176.870 -0.008 0.000 1.076 336 L CA 2.199 57.029 54.840 -0.016 0.000 0.749 336 L CB -0.516 41.531 42.059 -0.020 0.000 0.893 336 L HN 0.340 nan 8.230 nan 0.000 0.432 337 K N -0.090 120.305 120.400 -0.007 0.000 2.281 337 K HA -0.161 4.160 4.320 0.002 0.000 0.203 337 K C 1.171 177.763 176.600 -0.015 0.000 1.046 337 K CA 1.544 57.827 56.287 -0.008 0.000 0.938 337 K CB -0.102 32.395 32.500 -0.006 0.000 0.737 337 K HN 0.530 nan 8.250 nan 0.000 0.458 338 K N -0.313 120.079 120.400 -0.014 0.000 2.438 338 K HA 0.130 4.451 4.320 0.002 0.000 0.205 338 K C 0.252 176.847 176.600 -0.007 0.000 1.033 338 K CA -0.200 56.078 56.287 -0.016 0.000 1.089 338 K CB 0.722 33.211 32.500 -0.018 0.000 0.857 338 K HN -0.249 nan 8.250 nan 0.000 0.522 339 T N 1.366 115.918 114.554 -0.004 0.000 2.856 339 T HA 0.060 4.411 4.350 0.002 0.000 0.306 339 T C -0.125 174.581 174.700 0.009 0.000 1.062 339 T CA 0.073 62.173 62.100 -0.000 0.000 1.083 339 T CB 0.678 69.544 68.868 -0.003 0.000 0.984 339 T HN 0.257 nan 8.240 nan 0.000 0.542 340 S N 2.563 118.269 115.700 0.011 0.000 2.531 340 S HA 0.421 4.892 4.470 0.002 0.000 0.279 340 S C 0.231 174.847 174.600 0.027 0.000 1.305 340 S CA -0.587 57.624 58.200 0.019 0.000 1.058 340 S CB -0.342 62.868 63.200 0.016 0.000 0.899 340 S HN 0.590 nan 8.310 nan 0.000 0.493 341 I N -0.346 120.245 120.570 0.036 0.000 3.108 341 I HA 0.834 5.005 4.170 0.002 0.000 0.312 341 I C -1.243 174.897 176.117 0.038 0.000 1.095 341 I CA -1.239 60.085 61.300 0.040 0.000 1.000 341 I CB 1.959 39.991 38.000 0.053 0.000 1.229 341 I HN 0.237 nan 8.210 nan 0.000 0.454 342 V N 3.718 123.650 119.914 0.031 0.000 2.540 342 V HA 0.496 4.617 4.120 0.002 0.000 0.302 342 V C -0.232 175.871 176.094 0.016 0.000 1.035 342 V CA -0.386 61.928 62.300 0.023 0.000 0.873 342 V CB 1.802 33.634 31.823 0.016 0.000 0.992 342 V HN 0.510 nan 8.190 nan 0.000 0.428 343 I N 5.808 126.386 120.570 0.012 0.000 2.339 343 I HA 0.507 4.678 4.170 0.002 0.000 0.290 343 I C -0.420 175.686 176.117 -0.018 0.000 0.994 343 I CA -0.140 61.157 61.300 -0.005 0.000 1.191 343 I CB 1.287 39.282 38.000 -0.009 0.000 1.343 343 I HN 0.373 nan 8.210 nan 0.000 0.458 344 L N 4.465 125.666 121.223 -0.037 0.000 2.235 344 L HA 0.789 5.130 4.340 0.002 0.000 0.260 344 L C 1.001 177.822 176.870 -0.082 0.000 1.025 344 L CA -0.672 54.139 54.840 -0.048 0.000 0.836 344 L CB 1.447 43.477 42.059 -0.048 0.000 1.395 344 L HN 0.789 nan 8.230 nan 0.000 0.443 345 G N 0.380 109.128 108.800 -0.087 0.000 2.582 345 G HA2 -0.334 3.627 3.960 0.002 0.000 0.288 345 G HA3 -0.334 3.627 3.960 0.002 0.000 0.288 345 G C 0.559 175.360 174.900 -0.166 0.000 1.247 345 G CA 0.665 45.686 45.100 -0.132 0.000 0.972 345 G HN 0.711 nan 8.290 nan 0.000 0.557 346 K N -0.415 119.798 120.400 -0.312 0.000 2.097 346 K HA 0.051 4.372 4.320 0.002 0.000 0.205 346 K C 2.645 179.101 176.600 -0.240 0.000 1.050 346 K CA 1.395 57.459 56.287 -0.371 0.000 0.938 346 K CB -0.218 31.838 32.500 -0.739 0.000 0.718 346 K HN 0.303 nan 8.250 nan 0.000 0.442 347 L N 2.187 123.211 121.223 -0.331 0.000 2.042 347 L HA -0.206 4.135 4.340 0.002 0.000 0.210 347 L C 2.251 179.174 176.870 0.088 0.000 1.076 347 L CA 1.843 56.707 54.840 0.041 0.000 0.749 347 L CB -0.381 41.684 42.059 0.009 0.000 0.893 347 L HN 0.043 nan 8.230 nan 0.000 0.432 348 K N -0.521 119.881 120.400 0.003 0.000 2.057 348 K HA -0.214 4.107 4.320 0.002 0.000 0.207 348 K C 1.918 178.549 176.600 0.052 0.000 1.049 348 K CA 1.912 58.206 56.287 0.010 0.000 0.931 348 K CB -0.143 32.346 32.500 -0.017 0.000 0.714 348 K HN 0.527 nan 8.250 nan 0.000 0.440 349 E N -0.265 119.972 120.200 0.062 0.000 2.106 349 E HA -0.199 4.152 4.350 0.002 0.000 0.192 349 E C 1.752 178.444 176.600 0.155 0.000 0.984 349 E CA 0.791 57.240 56.400 0.081 0.000 0.806 349 E CB -0.236 29.492 29.700 0.047 0.000 0.750 349 E HN 0.491 nan 8.360 nan 0.000 0.458 350 W N 1.870 123.195 121.300 0.040 0.000 2.333 350 W HA -0.211 4.450 4.660 0.002 0.000 0.316 350 W C 2.265 178.796 176.519 0.020 0.000 1.215 350 W CA 2.079 59.466 57.345 0.070 0.000 1.278 350 W CB -0.503 29.051 29.460 0.157 0.000 1.154 350 W HN 0.043 nan 8.180 nan 0.000 0.486 351 A N 0.630 123.643 122.820 0.322 0.000 1.883 351 A HA -0.270 4.051 4.320 0.002 0.000 0.217 351 A C 1.907 179.481 177.584 -0.017 0.000 1.186 351 A CA 2.157 54.253 52.037 0.098 0.000 0.624 351 A CB -1.089 17.881 19.000 -0.050 0.000 0.822 351 A HN 0.496 nan 8.150 nan 0.000 0.444 352 E N -1.787 118.416 120.200 0.005 0.000 2.038 352 E HA -0.237 4.114 4.350 0.002 0.000 0.195 352 E C 1.928 178.502 176.600 -0.042 0.000 1.000 352 E CA 1.618 58.005 56.400 -0.022 0.000 0.803 352 E CB -0.337 29.368 29.700 0.008 0.000 0.750 352 E HN 0.758 nan 8.360 nan 0.000 0.448 353 Y N 1.040 121.269 120.300 -0.117 0.000 2.224 353 Y HA -0.158 4.393 4.550 0.002 0.000 0.289 353 Y C 1.878 177.668 175.900 -0.183 0.000 1.146 353 Y CA 1.328 59.334 58.100 -0.158 0.000 1.182 353 Y CB 0.317 38.649 38.460 -0.213 0.000 0.983 353 Y HN -0.149 nan 8.280 nan 0.000 0.524 354 R N -0.025 120.417 120.500 -0.096 0.000 2.313 354 R HA 0.130 4.471 4.340 0.002 0.000 0.199 354 R C 1.367 177.591 176.300 -0.127 0.000 0.958 354 R CA 0.743 56.768 56.100 -0.125 0.000 1.047 354 R CB -0.663 29.562 30.300 -0.125 0.000 0.955 354 R HN 0.537 nan 8.270 nan 0.000 0.481 355 G N 1.549 110.257 108.800 -0.153 0.000 2.143 355 G HA2 -0.269 3.691 3.960 0.002 0.000 0.248 355 G HA3 -0.269 3.691 3.960 0.002 0.000 0.248 355 G C 0.227 175.026 174.900 -0.167 0.000 0.991 355 G CA -0.089 44.937 45.100 -0.123 0.000 0.689 355 G HN 0.342 nan 8.290 nan 0.000 0.522 356 I N 1.780 122.166 120.570 -0.307 0.000 2.372 356 I HA 0.057 4.228 4.170 0.002 0.000 0.298 356 I C 0.967 176.887 176.117 -0.329 0.000 1.137 356 I CA -0.423 60.487 61.300 -0.650 0.000 1.314 356 I CB 0.235 37.816 38.000 -0.699 0.000 1.444 356 I HN 0.201 nan 8.210 nan 0.000 0.541 357 N N 6.752 125.359 118.700 -0.155 0.000 2.434 357 N HA 0.001 4.742 4.740 0.002 0.000 0.268 357 N C 0.985 176.541 175.510 0.077 0.000 1.256 357 N CA 0.122 53.186 53.050 0.024 0.000 0.914 357 N CB 0.897 39.463 38.487 0.132 0.000 1.088 357 N HN 0.623 nan 8.380 nan 0.000 0.478 358 L N 2.667 123.920 121.223 0.051 0.000 2.131 358 L HA -0.177 4.164 4.340 0.002 0.000 0.210 358 L C 2.308 179.277 176.870 0.163 0.000 1.092 358 L CA 0.819 55.723 54.840 0.106 0.000 0.759 358 L CB -0.320 41.771 42.059 0.053 0.000 0.903 358 L HN 0.520 nan 8.230 nan 0.000 0.435 359 S N 0.489 116.259 115.700 0.116 0.000 2.348 359 S HA -0.188 4.283 4.470 0.002 0.000 0.221 359 S C 1.942 176.613 174.600 0.118 0.000 1.033 359 S CA 1.711 59.970 58.200 0.098 0.000 1.010 359 S CB -0.327 62.913 63.200 0.067 0.000 0.891 359 S HN 0.496 nan 8.310 nan 0.000 0.442 360 I N -0.013 120.652 120.570 0.159 0.000 2.394 360 I HA -0.139 4.032 4.170 0.002 0.000 0.251 360 I C 2.003 178.253 176.117 0.220 0.000 1.136 360 I CA 1.326 62.726 61.300 0.167 0.000 1.425 360 I CB -0.451 37.647 38.000 0.163 0.000 1.079 360 I HN 0.288 nan 8.210 nan 0.000 0.425 361 Y N 1.913 122.350 120.300 0.229 0.000 2.128 361 Y HA -0.274 4.277 4.550 0.002 0.000 0.284 361 Y C 2.522 178.487 175.900 0.109 0.000 1.154 361 Y CA 2.238 60.464 58.100 0.209 0.000 1.149 361 Y CB -0.123 38.398 38.460 0.101 0.000 0.976 361 Y HN 0.236 nan 8.280 nan 0.000 0.505 362 E N 0.531 120.759 120.200 0.047 0.000 2.085 362 E HA -0.227 4.124 4.350 0.002 0.000 0.194 362 E C 2.054 178.599 176.600 -0.092 0.000 0.994 362 E CA 1.604 57.983 56.400 -0.035 0.000 0.801 362 E CB -0.232 29.498 29.700 0.049 0.000 0.743 362 E HN 0.591 nan 8.360 nan 0.000 0.453 363 K N 0.507 120.879 120.400 -0.047 0.000 2.032 363 K HA -0.106 4.215 4.320 0.002 0.000 0.209 363 K C 2.327 178.870 176.600 -0.096 0.000 1.048 363 K CA 1.220 57.477 56.287 -0.051 0.000 0.927 363 K CB -0.304 32.184 32.500 -0.020 0.000 0.712 363 K HN -0.006 nan 8.250 nan 0.000 0.441 364 V N 2.182 122.014 119.914 -0.136 0.000 2.358 364 V HA -0.237 3.884 4.120 0.002 0.000 0.246 364 V C 2.426 178.391 176.094 -0.215 0.000 1.047 364 V CA 2.059 64.261 62.300 -0.164 0.000 1.035 364 V CB -0.613 31.121 31.823 -0.148 0.000 0.658 364 V HN 0.409 nan 8.190 nan 0.000 0.452 365 R N -0.014 120.267 120.500 -0.366 0.000 2.235 365 R HA 0.044 4.385 4.340 0.002 0.000 0.213 365 R C 0.688 176.898 176.300 -0.150 0.000 1.059 365 R CA 0.356 56.279 56.100 -0.295 0.000 0.997 365 R CB -0.104 29.936 30.300 -0.433 0.000 0.884 365 R HN 0.348 nan 8.270 nan 0.000 0.462 366 K N 0.000 120.320 120.400 -0.133 0.000 2.780 366 K HA 0.000 4.321 4.320 0.002 0.000 0.191 366 K CA 0.000 56.242 56.287 -0.074 0.000 0.838 366 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 366 K HN 0.000 nan 8.250 nan 0.000 0.543