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 5rub_1_A DATA FIRST_RESID 2 DATA SEQUENCE DQSSRYVNLA LKEEDLIAGG EHVLCAYIMK PKAGYGYVAT AAHFAAESST DATA SEQUENCE GTXXXXXXXX XXXRGVDALV YEVDEARELT KIAYPVALFD RNITDGKAMI DATA SEQUENCE ASFLTLTMGN NQGMGDVEYA KMHDFYVPEA YRALFDGPSV NISALWKVLG DATA SEQUENCE RPEVDGGLVV GTIIKPKLGL RPKPFAEACH AFWLGGDFIK NDEPQGNQPF DATA SEQUENCE APLRDTIALV ADAMRRAQDE TGEAKLFSAN ITADDPFEII ARGEYVLETF DATA SEQUENCE GENASHVALL VDGYVAGAAA ITTARRRFPD NFLHYHRAGH GAVTSPQSKR DATA SEQUENCE GYTAFVHCKM ARLQGASGIH TGTXXXXXXX XXSSDRAIAY MLTQDEAQGP DATA SEQUENCE FYRQSWGGMK ACTPIISGGM NALRMPGFFE NLGNANVILT AGGGAFGHID DATA SEQUENCE GPVAGARSLR QAWQAWRDGV PVLDYAREHK ELARAFESFP GDADQIYPGW DATA SEQUENCE RKALGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.378 176.300 0.129 0.000 2.045 2 D CA 0.000 54.001 54.000 0.001 0.000 0.868 2 D CB 0.000 40.801 40.800 0.002 0.000 0.688 3 Q N 0.083 119.968 119.800 0.142 0.000 3.447 3 Q HA -0.035 4.307 4.340 0.002 0.000 0.176 3 Q C -0.548 175.573 176.000 0.201 0.000 0.794 3 Q CA 0.082 55.994 55.803 0.182 0.000 1.060 3 Q CB -1.063 27.805 28.738 0.217 0.000 1.079 3 Q HN 0.127 nan 8.270 nan 0.000 0.539 4 S N -0.177 115.594 115.700 0.117 0.000 2.967 4 S HA 0.200 4.671 4.470 0.002 0.000 0.254 4 S C 0.844 175.485 174.600 0.068 0.000 1.089 4 S CA 1.071 59.326 58.200 0.092 0.000 1.183 4 S CB 0.121 63.359 63.200 0.063 0.000 0.848 4 S HN 0.582 nan 8.310 nan 0.000 0.477 5 S N 0.208 115.946 115.700 0.064 0.000 2.302 5 S HA 0.147 4.618 4.470 0.002 0.000 0.258 5 S C 1.302 175.903 174.600 0.001 0.000 0.957 5 S CA 0.162 58.381 58.200 0.030 0.000 1.330 5 S CB -0.476 62.734 63.200 0.017 0.000 0.982 5 S HN 0.507 nan 8.310 nan 0.000 0.459 6 R N 0.095 120.584 120.500 -0.019 0.000 2.080 6 R HA 0.278 4.619 4.340 0.002 0.000 0.222 6 R C 0.923 177.078 176.300 -0.242 0.000 1.107 6 R CA 1.603 57.604 56.100 -0.166 0.000 0.980 6 R CB -0.438 29.688 30.300 -0.289 0.000 0.879 6 R HN 0.506 nan 8.270 nan 0.000 0.439 7 Y N -0.403 119.906 120.300 0.015 0.000 2.493 7 Y HA 0.346 4.897 4.550 0.002 0.000 0.275 7 Y C -0.563 175.350 175.900 0.021 0.000 1.183 7 Y CA -0.304 57.804 58.100 0.014 0.000 1.258 7 Y CB 1.053 39.520 38.460 0.012 0.000 1.108 7 Y HN -0.181 nan 8.280 nan 0.000 0.521 8 V N 0.776 120.766 119.914 0.126 0.000 2.577 8 V HA 0.267 4.389 4.120 0.002 0.000 0.303 8 V C -0.733 175.403 176.094 0.071 0.000 1.042 8 V CA -1.064 61.296 62.300 0.100 0.000 0.872 8 V CB 1.924 33.800 31.823 0.089 0.000 0.998 8 V HN 0.275 nan 8.190 nan 0.000 0.423 9 N N 4.123 122.871 118.700 0.081 0.000 2.707 9 N HA 0.358 5.100 4.740 0.002 0.000 0.249 9 N C 0.571 176.136 175.510 0.092 0.000 1.299 9 N CA -0.376 52.716 53.050 0.069 0.000 0.769 9 N CB 0.833 39.353 38.487 0.055 0.000 1.236 9 N HN 0.649 nan 8.380 nan 0.000 0.524 10 L N 0.999 122.266 121.223 0.073 0.000 2.622 10 L HA 0.075 4.416 4.340 0.002 0.000 0.233 10 L C 1.836 178.748 176.870 0.070 0.000 1.156 10 L CA 0.636 55.520 54.840 0.073 0.000 0.866 10 L CB -0.113 41.976 42.059 0.050 0.000 0.980 10 L HN 0.488 nan 8.230 nan 0.000 0.448 11 A N -0.414 122.440 122.820 0.057 0.000 2.308 11 A HA 0.261 4.583 4.320 0.002 0.000 0.217 11 A C 0.865 178.475 177.584 0.043 0.000 1.216 11 A CA -0.267 51.796 52.037 0.043 0.000 0.864 11 A CB -0.002 19.014 19.000 0.028 0.000 0.902 11 A HN 0.221 nan 8.150 nan 0.000 0.499 12 L N 1.031 122.292 121.223 0.062 0.000 2.397 12 L HA 0.178 4.520 4.340 0.002 0.000 0.271 12 L C -0.039 176.849 176.870 0.030 0.000 1.148 12 L CA -0.348 54.507 54.840 0.026 0.000 0.825 12 L CB 0.726 42.791 42.059 0.010 0.000 1.117 12 L HN 0.036 nan 8.230 nan 0.000 0.456 13 K N 3.151 123.539 120.400 -0.020 0.000 2.262 13 K HA 0.068 4.389 4.320 0.002 0.000 0.282 13 K C 0.686 177.232 176.600 -0.089 0.000 1.066 13 K CA -0.074 56.203 56.287 -0.018 0.000 0.901 13 K CB 1.441 33.929 32.500 -0.018 0.000 1.089 13 K HN 0.522 nan 8.250 nan 0.000 0.476 14 E N 2.256 122.419 120.200 -0.062 0.000 2.187 14 E HA -0.269 4.082 4.350 0.002 0.000 0.199 14 E C 0.335 176.853 176.600 -0.136 0.000 1.004 14 E CA 1.753 58.062 56.400 -0.152 0.000 0.813 14 E CB 0.402 30.153 29.700 0.085 0.000 0.736 14 E HN 0.481 nan 8.360 nan 0.000 0.468 15 E N 0.625 120.782 120.200 -0.073 0.000 2.072 15 E HA -0.158 4.193 4.350 0.002 0.000 0.191 15 E C 1.761 178.314 176.600 -0.080 0.000 0.985 15 E CA 1.278 57.638 56.400 -0.067 0.000 0.801 15 E CB -0.061 29.618 29.700 -0.034 0.000 0.750 15 E HN 0.302 nan 8.360 nan 0.000 0.452 16 D N 0.265 120.615 120.400 -0.082 0.000 2.084 16 D HA -0.139 4.502 4.640 0.002 0.000 0.194 16 D C 2.054 178.290 176.300 -0.107 0.000 0.990 16 D CA 0.868 54.822 54.000 -0.077 0.000 0.826 16 D CB -0.208 40.546 40.800 -0.075 0.000 0.971 16 D HN 0.145 nan 8.370 nan 0.000 0.453 17 L N 0.649 121.757 121.223 -0.192 0.000 2.013 17 L HA -0.212 4.129 4.340 0.002 0.000 0.212 17 L C 2.638 179.441 176.870 -0.112 0.000 1.073 17 L CA 0.874 55.565 54.840 -0.248 0.000 0.753 17 L CB -0.396 41.387 42.059 -0.460 0.000 0.890 17 L HN 0.060 nan 8.230 nan 0.000 0.432 18 I N -0.292 120.186 120.570 -0.153 0.000 2.113 18 I HA -0.303 3.868 4.170 0.002 0.000 0.238 18 I C 2.834 178.939 176.117 -0.019 0.000 1.070 18 I CA 1.318 62.520 61.300 -0.164 0.000 1.332 18 I CB -0.488 37.325 38.000 -0.312 0.000 1.044 18 I HN 0.206 nan 8.210 nan 0.000 0.402 19 A N 0.920 123.723 122.820 -0.029 0.000 1.908 19 A HA -0.191 4.131 4.320 0.002 0.000 0.218 19 A C 2.429 180.037 177.584 0.039 0.000 1.181 19 A CA 2.094 54.136 52.037 0.008 0.000 0.627 19 A CB -1.603 17.392 19.000 -0.009 0.000 0.818 19 A HN 0.505 nan 8.150 nan 0.000 0.445 20 G N -1.283 107.541 108.800 0.039 0.000 2.469 20 G HA2 0.134 4.095 3.960 0.002 0.000 0.219 20 G HA3 0.134 4.095 3.960 0.002 0.000 0.219 20 G C 1.523 176.493 174.900 0.115 0.000 1.150 20 G CA 1.321 46.467 45.100 0.076 0.000 0.763 20 G HN 1.815 nan 8.290 nan 0.000 0.561 21 G N -0.537 108.355 108.800 0.153 0.000 2.153 21 G HA2 -0.241 3.720 3.960 0.002 0.000 0.252 21 G HA3 -0.241 3.720 3.960 0.002 0.000 0.252 21 G C 0.635 175.634 174.900 0.166 0.000 0.994 21 G CA 0.710 45.915 45.100 0.176 0.000 0.698 21 G HN 0.552 nan 8.290 nan 0.000 0.521 22 E N -0.115 120.209 120.200 0.206 0.000 2.603 22 E HA 0.127 4.478 4.350 0.002 0.000 0.211 22 E C 0.016 176.606 176.600 -0.016 0.000 0.995 22 E CA -0.160 56.298 56.400 0.097 0.000 0.990 22 E CB 0.569 30.296 29.700 0.046 0.000 1.036 22 E HN 0.773 nan 8.360 nan 0.000 0.475 23 H N -0.213 118.935 119.070 0.130 0.000 2.865 23 H HA 0.265 4.822 4.556 0.002 0.000 0.362 23 H C -0.616 174.844 175.328 0.219 0.000 1.114 23 H CA -0.735 55.416 56.048 0.173 0.000 1.208 23 H CB 2.396 32.244 29.762 0.144 0.000 1.727 23 H HN -0.174 nan 8.280 nan 0.000 0.534 24 V N 4.822 124.958 119.914 0.371 0.000 2.461 24 V HA 0.147 4.268 4.120 0.002 0.000 0.275 24 V C 0.339 176.697 176.094 0.440 0.000 1.047 24 V CA -0.315 62.178 62.300 0.322 0.000 0.955 24 V CB 0.605 32.533 31.823 0.175 0.000 0.988 24 V HN 0.394 nan 8.190 nan 0.000 0.471 25 L N 4.843 126.264 121.223 0.330 0.000 2.325 25 L HA 0.684 5.025 4.340 0.002 0.000 0.278 25 L C -0.531 176.504 176.870 0.276 0.000 1.023 25 L CA -0.287 54.742 54.840 0.315 0.000 0.811 25 L CB 1.631 43.776 42.059 0.142 0.000 1.249 25 L HN 0.562 nan 8.230 nan 0.000 0.431 26 C N 1.815 121.393 119.300 0.463 0.000 2.547 26 C HA 0.842 5.303 4.460 0.002 0.000 0.313 26 C C 0.215 175.320 174.990 0.192 0.000 1.191 26 C CA -0.884 58.320 59.018 0.310 0.000 1.474 26 C CB 1.317 29.150 27.740 0.154 0.000 2.081 26 C HN 0.897 nan 8.230 nan 0.000 0.476 27 A N 2.332 125.192 122.820 0.066 0.000 2.318 27 A HA 0.886 5.207 4.320 0.002 0.000 0.324 27 A C -1.441 175.975 177.584 -0.280 0.000 1.170 27 A CA -0.254 51.680 52.037 -0.171 0.000 0.810 27 A CB 0.503 19.167 19.000 -0.559 0.000 1.198 27 A HN 0.828 nan 8.150 nan 0.000 0.484 28 Y N 1.184 121.454 120.300 -0.049 0.000 2.576 28 Y HA 0.560 5.111 4.550 0.002 0.000 0.346 28 Y C -0.072 175.762 175.900 -0.111 0.000 1.018 28 Y CA -1.125 56.973 58.100 -0.004 0.000 1.050 28 Y CB 1.822 40.237 38.460 -0.075 0.000 1.280 28 Y HN 0.398 nan 8.280 nan 0.000 0.474 29 I N 4.086 124.713 120.570 0.095 0.000 2.371 29 I HA 0.301 4.473 4.170 0.002 0.000 0.282 29 I C -0.658 175.577 176.117 0.198 0.000 1.031 29 I CA -0.468 60.849 61.300 0.028 0.000 1.180 29 I CB 0.702 38.608 38.000 -0.157 0.000 1.336 29 I HN 0.554 nan 8.210 nan 0.000 0.467 30 M N 6.945 126.635 119.600 0.150 0.000 2.457 30 M HA 0.434 4.916 4.480 0.002 0.000 0.300 30 M C -1.563 174.762 176.300 0.041 0.000 1.141 30 M CA -0.634 54.688 55.300 0.037 0.000 0.901 30 M CB 2.750 35.171 32.600 -0.299 0.000 1.687 30 M HN 0.532 nan 8.290 nan 0.000 0.449 31 K N 5.399 125.665 120.400 -0.223 0.000 2.397 31 K HA 0.700 5.021 4.320 0.002 0.000 0.253 31 K C -2.769 173.623 176.600 -0.347 0.000 0.932 31 K CA -1.447 54.677 56.287 -0.272 0.000 0.795 31 K CB 2.269 34.437 32.500 -0.553 0.000 1.159 31 K HN 0.283 nan 8.250 nan 0.000 0.424 32 P HA 0.119 nan 4.420 nan 0.000 0.280 32 P C -0.878 176.358 177.300 -0.107 0.000 1.244 32 P CA -0.534 62.450 63.100 -0.194 0.000 0.784 32 P CB 0.662 32.285 31.700 -0.127 0.000 0.913 33 K N 1.607 121.929 120.400 -0.129 0.000 2.505 33 K HA -0.010 4.311 4.320 0.002 0.000 0.272 33 K C 0.567 177.249 176.600 0.136 0.000 0.963 33 K CA 0.298 56.571 56.287 -0.024 0.000 0.932 33 K CB -0.019 32.447 32.500 -0.057 0.000 0.924 33 K HN 0.573 nan 8.250 nan 0.000 0.520 34 A N 1.383 124.275 122.820 0.120 0.000 2.594 34 A HA 0.297 4.618 4.320 0.002 0.000 0.291 34 A C 1.208 178.863 177.584 0.118 0.000 1.374 34 A CA 1.076 53.173 52.037 0.100 0.000 1.025 34 A CB -1.258 17.786 19.000 0.073 0.000 1.072 34 A HN 0.849 nan 8.150 nan 0.000 0.555 35 G N 1.366 110.223 108.800 0.095 0.000 3.180 35 G HA2 -0.170 3.791 3.960 0.002 0.000 0.197 35 G HA3 -0.170 3.791 3.960 0.002 0.000 0.197 35 G C 0.128 174.998 174.900 -0.050 0.000 1.149 35 G CA -0.187 44.902 45.100 -0.019 0.000 0.847 35 G HN 0.588 nan 8.290 nan 0.000 0.469 36 Y N 2.078 122.371 120.300 -0.012 0.000 2.480 36 Y HA 0.427 4.978 4.550 0.002 0.000 0.338 36 Y C 1.558 177.453 175.900 -0.007 0.000 1.220 36 Y CA 0.416 58.507 58.100 -0.015 0.000 1.430 36 Y CB 0.714 39.158 38.460 -0.027 0.000 1.311 36 Y HN 0.373 nan 8.280 nan 0.000 0.575 37 G N 1.576 110.457 108.800 0.135 0.000 2.441 37 G HA2 -0.062 3.899 3.960 0.002 0.000 0.243 37 G HA3 -0.062 3.899 3.960 0.002 0.000 0.243 37 G C 0.169 175.124 174.900 0.093 0.000 1.281 37 G CA -0.341 44.821 45.100 0.103 0.000 0.854 37 G HN 0.885 nan 8.290 nan 0.000 0.560 38 Y N 2.148 122.462 120.300 0.023 0.000 2.089 38 Y HA -0.196 4.356 4.550 0.002 0.000 0.282 38 Y C 2.768 178.663 175.900 -0.007 0.000 1.139 38 Y CA 2.135 60.232 58.100 -0.005 0.000 1.123 38 Y CB -0.097 38.350 38.460 -0.021 0.000 0.980 38 Y HN 0.254 nan 8.280 nan 0.000 0.493 39 V N 0.051 120.064 119.914 0.165 0.000 2.343 39 V HA -0.334 3.787 4.120 0.002 0.000 0.247 39 V C 2.555 178.670 176.094 0.036 0.000 1.051 39 V CA 1.763 64.126 62.300 0.104 0.000 1.036 39 V CB -1.409 30.480 31.823 0.110 0.000 0.654 39 V HN 0.576 nan 8.190 nan 0.000 0.451 40 A N -0.189 122.656 122.820 0.043 0.000 1.902 40 A HA -0.228 4.094 4.320 0.002 0.000 0.217 40 A C 2.380 179.985 177.584 0.036 0.000 1.181 40 A CA 2.523 54.588 52.037 0.046 0.000 0.623 40 A CB -0.963 18.071 19.000 0.057 0.000 0.818 40 A HN 0.522 nan 8.150 nan 0.000 0.443 41 T N 0.229 114.773 114.554 -0.017 0.000 2.867 41 T HA 0.064 4.416 4.350 0.002 0.000 0.268 41 T C 2.127 176.760 174.700 -0.111 0.000 1.057 41 T CA 1.290 63.354 62.100 -0.060 0.000 1.136 41 T CB -0.336 68.423 68.868 -0.181 0.000 0.874 41 T HN 0.579 nan 8.240 nan 0.000 0.466 42 A N 1.428 124.136 122.820 -0.188 0.000 1.930 42 A HA 0.287 4.609 4.320 0.002 0.000 0.217 42 A C 2.642 180.207 177.584 -0.033 0.000 1.175 42 A CA 1.518 53.446 52.037 -0.183 0.000 0.627 42 A CB -0.992 17.903 19.000 -0.174 0.000 0.815 42 A HN 0.492 nan 8.150 nan 0.000 0.443 43 A N -1.140 121.691 122.820 0.017 0.000 1.902 43 A HA -0.214 4.107 4.320 0.002 0.000 0.217 43 A C 2.086 179.675 177.584 0.009 0.000 1.181 43 A CA 1.747 53.825 52.037 0.069 0.000 0.623 43 A CB -1.007 18.058 19.000 0.108 0.000 0.818 43 A HN 0.783 nan 8.150 nan 0.000 0.443 44 H N -2.575 116.441 119.070 -0.091 0.000 2.353 44 H HA -0.149 4.408 4.556 0.002 0.000 0.300 44 H C 1.975 177.215 175.328 -0.147 0.000 1.090 44 H CA 1.592 57.561 56.048 -0.131 0.000 1.327 44 H CB -0.146 29.562 29.762 -0.091 0.000 1.383 44 H HN 0.541 nan 8.280 nan 0.000 0.508 45 F N 0.924 120.679 119.950 -0.326 0.000 2.146 45 F HA -0.134 4.394 4.527 0.003 0.000 0.298 45 F C 2.603 178.211 175.800 -0.319 0.000 1.096 45 F CA 1.205 58.980 58.000 -0.375 0.000 1.275 45 F CB -0.341 38.442 39.000 -0.363 0.000 1.008 45 F HN 0.217 nan 8.300 nan 0.000 0.480 46 A N 0.580 123.370 122.820 -0.050 0.000 1.865 46 A HA -0.190 4.131 4.320 0.002 0.000 0.217 46 A C 2.399 179.746 177.584 -0.395 0.000 1.191 46 A CA 2.132 54.077 52.037 -0.152 0.000 0.623 46 A CB -1.654 17.321 19.000 -0.041 0.000 0.826 46 A HN 0.505 nan 8.150 nan 0.000 0.444 47 A N -0.799 121.521 122.820 -0.834 0.000 1.865 47 A HA -0.207 4.114 4.320 0.002 0.000 0.217 47 A C 1.956 179.254 177.584 -0.477 0.000 1.191 47 A CA 1.901 53.204 52.037 -1.225 0.000 0.623 47 A CB -0.594 17.657 19.000 -1.248 0.000 0.826 47 A HN 0.452 nan 8.150 nan 0.000 0.444 48 E N 0.176 120.148 120.200 -0.380 0.000 2.209 48 E HA -0.084 4.267 4.350 0.002 0.000 0.196 48 E C 1.700 178.119 176.600 -0.302 0.000 0.993 48 E CA 1.183 57.389 56.400 -0.323 0.000 0.819 48 E CB -0.228 29.199 29.700 -0.455 0.000 0.745 48 E HN 0.511 nan 8.360 nan 0.000 0.477 49 S N -0.408 115.113 115.700 -0.299 0.000 2.577 49 S HA 0.069 4.540 4.470 0.002 0.000 0.219 49 S C 1.177 175.760 174.600 -0.030 0.000 0.962 49 S CA 0.331 58.430 58.200 -0.168 0.000 0.921 49 S CB 0.361 63.508 63.200 -0.089 0.000 0.789 49 S HN 0.292 nan 8.310 nan 0.000 0.497 50 S N 0.667 116.319 115.700 -0.081 0.000 4.002 50 S HA 0.197 4.668 4.470 0.002 0.000 0.167 50 S C 0.334 174.923 174.600 -0.018 0.000 0.914 50 S CA -0.151 58.038 58.200 -0.018 0.000 1.110 50 S CB -0.215 63.008 63.200 0.038 0.000 1.714 50 S HN 0.326 nan 8.310 nan 0.000 0.858 51 T N 0.697 115.279 114.554 0.046 0.000 2.767 51 T HA 0.680 5.031 4.350 0.002 0.000 0.284 51 T C 1.226 175.959 174.700 0.055 0.000 0.973 51 T CA -0.124 62.019 62.100 0.072 0.000 0.996 51 T CB 1.097 70.046 68.868 0.136 0.000 0.927 51 T HN 0.601 nan 8.240 nan 0.000 0.456 52 G N 3.178 111.989 108.800 0.019 0.000 2.910 52 G HA2 0.317 4.278 3.960 0.002 0.000 0.206 52 G HA3 0.317 4.278 3.960 0.002 0.000 0.206 52 G C 0.211 175.136 174.900 0.041 0.000 1.406 52 G CA 0.843 45.948 45.100 0.008 0.000 0.816 52 G HN 0.923 nan 8.290 nan 0.000 0.669 66 G N 0.958 109.768 108.800 0.015 0.000 2.649 66 G HA2 -0.280 3.681 3.960 0.002 0.000 0.220 66 G HA3 -0.280 3.681 3.960 0.002 0.000 0.220 66 G C 1.029 175.917 174.900 -0.020 0.000 1.189 66 G CA 1.930 47.031 45.100 0.001 0.000 0.777 66 G HN 0.207 nan 8.290 nan 0.000 0.602 67 V N 0.210 120.112 119.914 -0.021 0.000 3.556 67 V HA 0.182 4.304 4.120 0.002 0.000 0.287 67 V C -0.078 176.017 176.094 0.002 0.000 1.422 67 V CA -0.118 62.168 62.300 -0.024 0.000 1.038 67 V CB 0.567 32.373 31.823 -0.030 0.000 0.850 67 V HN 0.175 nan 8.190 nan 0.000 0.437 68 D N 1.861 122.269 120.400 0.012 0.000 2.345 68 D HA 0.469 5.110 4.640 0.002 0.000 0.247 68 D C 0.324 176.676 176.300 0.087 0.000 1.108 68 D CA 0.372 54.409 54.000 0.063 0.000 0.894 68 D CB 1.622 42.366 40.800 -0.094 0.000 1.203 68 D HN 0.313 nan 8.370 nan 0.000 0.430 69 A N 2.797 125.691 122.820 0.124 0.000 2.366 69 A HA 0.537 4.859 4.320 0.002 0.000 0.272 69 A C -0.308 177.327 177.584 0.084 0.000 1.135 69 A CA -0.412 51.604 52.037 -0.035 0.000 0.804 69 A CB 0.151 18.948 19.000 -0.338 0.000 1.064 69 A HN 0.549 nan 8.150 nan 0.000 0.499 70 L N 2.613 123.881 121.223 0.075 0.000 2.346 70 L HA 0.453 4.794 4.340 0.002 0.000 0.274 70 L C -0.542 176.417 176.870 0.149 0.000 1.007 70 L CA -1.077 53.842 54.840 0.132 0.000 0.818 70 L CB 1.940 44.078 42.059 0.133 0.000 1.284 70 L HN 0.373 nan 8.230 nan 0.000 0.424 71 V N 2.934 122.924 119.914 0.126 0.000 2.389 71 V HA -0.003 4.118 4.120 0.002 0.000 0.264 71 V C 0.283 176.441 176.094 0.107 0.000 1.049 71 V CA -0.068 62.275 62.300 0.071 0.000 0.932 71 V CB 0.208 32.058 31.823 0.045 0.000 1.011 71 V HN 0.759 nan 8.190 nan 0.000 0.475 72 Y N 2.358 122.690 120.300 0.054 0.000 2.458 72 Y HA 0.582 5.134 4.550 0.003 0.000 0.254 72 Y C 0.545 176.467 175.900 0.037 0.000 1.120 72 Y CA -0.357 57.765 58.100 0.037 0.000 1.282 72 Y CB 0.478 38.951 38.460 0.023 0.000 1.109 72 Y HN 0.547 nan 8.280 nan 0.000 0.526 73 E N 0.287 120.295 120.200 -0.321 0.000 2.380 73 E HA 0.617 4.968 4.350 0.002 0.000 0.281 73 E C -2.175 174.315 176.600 -0.183 0.000 0.999 73 E CA -0.795 55.478 56.400 -0.212 0.000 0.800 73 E CB 2.659 32.208 29.700 -0.251 0.000 1.228 73 E HN -0.031 nan 8.360 nan 0.000 0.436 74 V N 2.333 122.193 119.914 -0.090 0.000 3.048 74 V HA 0.381 4.503 4.120 0.002 0.000 0.303 74 V C -1.565 174.463 176.094 -0.110 0.000 1.214 74 V CA -0.757 61.516 62.300 -0.046 0.000 0.984 74 V CB 2.248 34.110 31.823 0.065 0.000 1.054 74 V HN 0.706 nan 8.190 nan 0.000 0.430 75 D N 2.001 122.288 120.400 -0.189 0.000 2.363 75 D HA 0.309 4.950 4.640 0.002 0.000 0.258 75 D C 1.026 177.087 176.300 -0.398 0.000 1.259 75 D CA -0.295 53.580 54.000 -0.210 0.000 0.921 75 D CB 1.210 41.936 40.800 -0.123 0.000 1.201 75 D HN 0.667 nan 8.370 nan 0.000 0.524 76 E N 1.426 121.327 120.200 -0.498 0.000 2.086 76 E HA -0.310 4.041 4.350 0.002 0.000 0.205 76 E C 1.716 178.051 176.600 -0.442 0.000 1.027 76 E CA 1.639 57.623 56.400 -0.693 0.000 0.830 76 E CB -0.060 29.425 29.700 -0.357 0.000 0.751 76 E HN 0.473 nan 8.360 nan 0.000 0.456 77 A N 1.812 124.488 122.820 -0.240 0.000 1.865 77 A HA -0.213 4.109 4.320 0.002 0.000 0.217 77 A C 2.227 179.748 177.584 -0.104 0.000 1.191 77 A CA 1.849 53.808 52.037 -0.130 0.000 0.623 77 A CB -0.593 18.353 19.000 -0.091 0.000 0.826 77 A HN 0.187 nan 8.150 nan 0.000 0.444 78 R N -0.071 120.360 120.500 -0.114 0.000 2.323 78 R HA 0.001 4.342 4.340 0.002 0.000 0.198 78 R C -0.292 175.977 176.300 -0.051 0.000 0.988 78 R CA 0.847 56.910 56.100 -0.061 0.000 1.041 78 R CB -0.339 29.937 30.300 -0.039 0.000 0.926 78 R HN 0.608 nan 8.270 nan 0.000 0.476 79 E N -0.202 119.933 120.200 -0.108 0.000 2.586 79 E HA -0.234 4.118 4.350 0.002 0.000 0.259 79 E C -0.957 175.686 176.600 0.072 0.000 1.107 79 E CA 0.517 56.926 56.400 0.015 0.000 0.754 79 E CB -1.425 28.370 29.700 0.159 0.000 1.335 79 E HN 0.208 nan 8.360 nan 0.000 0.411 80 L N 0.865 122.067 121.223 -0.035 0.000 2.272 80 L HA 0.341 4.682 4.340 0.002 0.000 0.289 80 L C -0.354 176.518 176.870 0.003 0.000 1.032 80 L CA 0.255 55.071 54.840 -0.040 0.000 0.810 80 L CB 1.735 43.733 42.059 -0.102 0.000 1.205 80 L HN -0.056 nan 8.230 nan 0.000 0.422 81 T N 4.997 119.563 114.554 0.021 0.000 2.809 81 T HA 0.479 4.830 4.350 0.002 0.000 0.284 81 T C -0.735 173.961 174.700 -0.007 0.000 0.992 81 T CA -0.673 61.435 62.100 0.013 0.000 0.957 81 T CB 0.956 69.791 68.868 -0.055 0.000 0.942 81 T HN 0.456 nan 8.240 nan 0.000 0.439 82 K N 3.372 123.678 120.400 -0.157 0.000 2.323 82 K HA 0.646 4.967 4.320 0.002 0.000 0.259 82 K C -0.907 175.558 176.600 -0.225 0.000 0.947 82 K CA -0.614 55.533 56.287 -0.233 0.000 0.819 82 K CB 2.097 34.225 32.500 -0.619 0.000 1.109 82 K HN 0.476 nan 8.250 nan 0.000 0.429 83 I N 2.037 122.727 120.570 0.199 0.000 2.465 83 I HA 0.367 4.538 4.170 0.002 0.000 0.291 83 I C -0.372 176.019 176.117 0.457 0.000 1.014 83 I CA -0.900 60.568 61.300 0.280 0.000 1.093 83 I CB 2.049 40.208 38.000 0.265 0.000 1.267 83 I HN 0.626 nan 8.210 nan 0.000 0.431 84 A N 6.050 129.112 122.820 0.404 0.000 2.301 84 A HA 0.650 4.972 4.320 0.002 0.000 0.298 84 A C -1.436 176.281 177.584 0.221 0.000 1.185 84 A CA -0.122 52.136 52.037 0.368 0.000 0.830 84 A CB 0.137 19.251 19.000 0.189 0.000 1.112 84 A HN 0.581 nan 8.150 nan 0.000 0.508 85 Y N 2.818 123.354 120.300 0.393 0.000 2.345 85 Y HA 0.370 4.921 4.550 0.002 0.000 0.331 85 Y C -2.285 173.736 175.900 0.202 0.000 0.959 85 Y CA -2.485 55.788 58.100 0.288 0.000 1.204 85 Y CB 1.417 40.083 38.460 0.343 0.000 1.135 85 Y HN 0.517 nan 8.280 nan 0.000 0.477 86 P HA -0.112 nan 4.420 nan 0.000 0.264 86 P C 1.047 178.365 177.300 0.031 0.000 1.183 86 P CA 0.287 63.286 63.100 -0.167 0.000 0.763 86 P CB 0.798 32.397 31.700 -0.170 0.000 0.807 87 V N 1.573 121.482 119.914 -0.008 0.000 2.867 87 V HA -0.206 3.916 4.120 0.002 0.000 0.260 87 V C 1.869 178.005 176.094 0.071 0.000 1.099 87 V CA 1.842 64.181 62.300 0.065 0.000 1.122 87 V CB -1.879 29.898 31.823 -0.077 0.000 0.708 87 V HN 0.513 nan 8.190 nan 0.000 0.490 88 A N 0.443 123.254 122.820 -0.016 0.000 2.067 88 A HA 0.020 4.341 4.320 0.002 0.000 0.219 88 A C 1.979 179.520 177.584 -0.072 0.000 1.158 88 A CA 1.712 53.731 52.037 -0.030 0.000 0.661 88 A CB -0.560 18.414 19.000 -0.043 0.000 0.801 88 A HN 0.527 nan 8.150 nan 0.000 0.452 89 L N -1.413 119.709 121.223 -0.170 0.000 2.201 89 L HA 0.055 4.396 4.340 0.002 0.000 0.212 89 L C 0.234 176.846 176.870 -0.431 0.000 1.105 89 L CA 0.895 55.532 54.840 -0.337 0.000 0.775 89 L CB -0.785 40.986 42.059 -0.480 0.000 0.913 89 L HN 0.322 nan 8.230 nan 0.000 0.440 90 F N -0.279 119.612 119.950 -0.100 0.000 2.412 90 F HA 0.214 4.742 4.527 0.002 0.000 0.348 90 F C 0.978 176.766 175.800 -0.020 0.000 1.102 90 F CA -1.029 56.931 58.000 -0.067 0.000 1.196 90 F CB 0.135 39.052 39.000 -0.138 0.000 1.144 90 F HN -0.159 nan 8.300 nan 0.000 0.541 91 D N 2.699 123.191 120.400 0.153 0.000 2.339 91 D HA 0.319 4.961 4.640 0.002 0.000 0.245 91 D C -0.378 175.977 176.300 0.091 0.000 1.115 91 D CA -0.215 53.836 54.000 0.084 0.000 0.917 91 D CB 0.689 41.520 40.800 0.052 0.000 1.192 91 D HN 0.651 nan 8.370 nan 0.000 0.428 92 R N 1.099 121.623 120.500 0.040 0.000 2.707 92 R HA 0.397 4.738 4.340 0.002 0.000 0.272 92 R C -0.738 175.557 176.300 -0.008 0.000 1.011 92 R CA -0.890 55.212 56.100 0.003 0.000 0.893 92 R CB 0.418 30.722 30.300 0.005 0.000 1.233 92 R HN 0.310 nan 8.270 nan 0.000 0.464 93 N N 1.427 120.112 118.700 -0.026 0.000 2.458 93 N HA 0.030 4.771 4.740 0.002 0.000 0.258 93 N C 1.295 176.796 175.510 -0.015 0.000 1.219 93 N CA -0.027 53.010 53.050 -0.022 0.000 0.902 93 N CB 0.992 39.460 38.487 -0.031 0.000 1.076 93 N HN 0.611 nan 8.380 nan 0.000 0.455 94 I N -0.607 119.957 120.570 -0.010 0.000 2.617 94 I HA -0.138 4.034 4.170 0.002 0.000 0.256 94 I C 2.004 178.116 176.117 -0.009 0.000 1.167 94 I CA 0.834 62.129 61.300 -0.007 0.000 1.469 94 I CB -0.517 37.480 38.000 -0.005 0.000 1.098 94 I HN 0.528 nan 8.210 nan 0.000 0.436 95 T N 0.300 114.847 114.554 -0.011 0.000 2.732 95 T HA -0.124 4.227 4.350 0.002 0.000 0.261 95 T C 1.272 175.963 174.700 -0.014 0.000 1.040 95 T CA 1.506 63.599 62.100 -0.012 0.000 1.145 95 T CB -0.486 68.374 68.868 -0.013 0.000 0.866 95 T HN 0.640 nan 8.240 nan 0.000 0.427 96 D N -0.425 119.962 120.400 -0.020 0.000 2.527 96 D HA 0.332 4.973 4.640 0.002 0.000 0.224 96 D C 1.474 177.759 176.300 -0.026 0.000 1.217 96 D CA 0.307 54.294 54.000 -0.022 0.000 0.819 96 D CB -0.197 40.588 40.800 -0.025 0.000 1.061 96 D HN 0.639 nan 8.370 nan 0.000 0.515 97 G N 0.692 109.476 108.800 -0.026 0.000 2.267 97 G HA2 -0.335 3.626 3.960 0.002 0.000 0.257 97 G HA3 -0.335 3.626 3.960 0.002 0.000 0.257 97 G C 0.288 175.158 174.900 -0.051 0.000 0.998 97 G CA 0.318 45.401 45.100 -0.028 0.000 0.620 97 G HN 0.459 nan 8.290 nan 0.000 0.529 98 K N 1.268 121.624 120.400 -0.073 0.000 2.319 98 K HA 0.550 4.871 4.320 0.002 0.000 0.265 98 K C 1.006 177.493 176.600 -0.188 0.000 1.000 98 K CA 0.111 56.318 56.287 -0.133 0.000 0.943 98 K CB 0.793 33.225 32.500 -0.114 0.000 0.950 98 K HN 0.588 nan 8.250 nan 0.000 0.485 99 A N 2.745 125.335 122.820 -0.384 0.000 2.366 99 A HA 0.355 4.677 4.320 0.002 0.000 0.250 99 A C 0.124 177.459 177.584 -0.415 0.000 1.099 99 A CA -0.184 51.513 52.037 -0.567 0.000 0.794 99 A CB 0.068 18.140 19.000 -1.547 0.000 1.056 99 A HN 0.851 nan 8.150 nan 0.000 0.499 100 M N 0.152 119.603 119.600 -0.248 0.000 2.324 100 M HA 0.517 4.999 4.480 0.002 0.000 0.288 100 M C -0.682 175.715 176.300 0.161 0.000 1.097 100 M CA -0.617 54.677 55.300 -0.010 0.000 0.928 100 M CB 1.450 34.058 32.600 0.014 0.000 1.648 100 M HN 0.380 nan 8.290 nan 0.000 0.460 101 I N 3.372 124.083 120.570 0.234 0.000 2.546 101 I HA 0.007 4.178 4.170 0.002 0.000 0.255 101 I C 2.331 178.591 176.117 0.239 0.000 1.163 101 I CA 2.149 63.615 61.300 0.277 0.000 1.457 101 I CB -0.060 38.042 38.000 0.170 0.000 1.092 101 I HN 0.997 nan 8.210 nan 0.000 0.434 102 A N -0.853 122.062 122.820 0.158 0.000 1.917 102 A HA -0.298 4.023 4.320 0.002 0.000 0.219 102 A C 2.537 180.197 177.584 0.126 0.000 1.182 102 A CA 2.348 54.454 52.037 0.114 0.000 0.633 102 A CB -1.218 17.823 19.000 0.069 0.000 0.819 102 A HN 0.475 nan 8.150 nan 0.000 0.448 103 S N -1.695 114.107 115.700 0.171 0.000 2.355 103 S HA -0.150 4.321 4.470 0.002 0.000 0.222 103 S C 1.799 176.562 174.600 0.273 0.000 1.031 103 S CA 1.467 59.782 58.200 0.191 0.000 0.993 103 S CB -0.553 62.772 63.200 0.209 0.000 0.859 103 S HN 0.614 nan 8.310 nan 0.000 0.453 104 F N 2.074 122.177 119.950 0.255 0.000 2.091 104 F HA -0.088 4.440 4.527 0.002 0.000 0.299 104 F C 1.827 177.663 175.800 0.060 0.000 1.103 104 F CA 1.755 59.882 58.000 0.210 0.000 1.228 104 F CB -0.350 38.675 39.000 0.043 0.000 0.984 104 F HN 0.218 nan 8.300 nan 0.000 0.477 105 L N -0.696 120.553 121.223 0.044 0.000 2.027 105 L HA -0.203 4.139 4.340 0.002 0.000 0.206 105 L C 2.408 179.227 176.870 -0.086 0.000 1.074 105 L CA 1.719 56.525 54.840 -0.056 0.000 0.745 105 L CB -1.216 40.880 42.059 0.062 0.000 0.898 105 L HN 0.128 nan 8.230 nan 0.000 0.433 106 T N 0.292 114.824 114.554 -0.037 0.000 2.652 106 T HA -0.183 4.168 4.350 0.002 0.000 0.267 106 T C 1.858 176.489 174.700 -0.115 0.000 1.039 106 T CA 1.373 63.439 62.100 -0.057 0.000 1.153 106 T CB -0.177 68.670 68.868 -0.035 0.000 0.863 106 T HN 0.016 nan 8.240 nan 0.000 0.428 107 L N 1.087 122.215 121.223 -0.157 0.000 2.027 107 L HA 0.005 4.346 4.340 0.002 0.000 0.206 107 L C 2.853 179.564 176.870 -0.265 0.000 1.074 107 L CA 1.939 56.644 54.840 -0.225 0.000 0.745 107 L CB -1.325 40.521 42.059 -0.355 0.000 0.898 107 L HN 0.472 nan 8.230 nan 0.000 0.433 108 T N -5.366 108.947 114.554 -0.402 0.000 3.060 108 T HA 0.111 4.462 4.350 0.002 0.000 0.249 108 T C 1.202 175.883 174.700 -0.031 0.000 1.079 108 T CA 0.224 62.132 62.100 -0.319 0.000 1.013 108 T CB 0.131 68.552 68.868 -0.745 0.000 0.975 108 T HN 0.111 nan 8.240 nan 0.000 0.518 109 M N 0.455 120.015 119.600 -0.067 0.000 2.541 109 M HA 0.445 4.926 4.480 0.002 0.000 0.429 109 M C 1.167 177.476 176.300 0.015 0.000 1.133 109 M CA -0.229 55.107 55.300 0.061 0.000 0.902 109 M CB 0.919 33.575 32.600 0.094 0.000 1.712 109 M HN 0.308 nan 8.290 nan 0.000 0.577 110 G N 0.291 109.055 108.800 -0.061 0.000 2.961 110 G HA2 -0.047 3.915 3.960 0.002 0.000 0.150 110 G HA3 -0.047 3.915 3.960 0.002 0.000 0.150 110 G C 0.815 175.667 174.900 -0.080 0.000 1.864 110 G CA 0.049 45.111 45.100 -0.063 0.000 0.992 110 G HN 0.376 nan 8.290 nan 0.000 0.458 111 N N 1.584 120.218 118.700 -0.109 0.000 2.519 111 N HA -0.115 4.626 4.740 0.002 0.000 0.186 111 N C 1.857 177.258 175.510 -0.182 0.000 1.062 111 N CA 1.000 53.978 53.050 -0.120 0.000 0.910 111 N CB -0.357 38.062 38.487 -0.114 0.000 0.958 111 N HN 0.700 nan 8.380 nan 0.000 0.445 112 N N -0.042 118.497 118.700 -0.268 0.000 2.550 112 N HA -0.097 4.644 4.740 0.002 0.000 0.186 112 N C 0.722 176.097 175.510 -0.225 0.000 1.110 112 N CA 0.338 53.115 53.050 -0.454 0.000 0.912 112 N CB 0.141 38.101 38.487 -0.879 0.000 0.968 112 N HN 0.010 nan 8.380 nan 0.000 0.448 113 Q N 0.057 119.804 119.800 -0.089 0.000 2.319 113 Q HA 0.159 4.501 4.340 0.002 0.000 0.202 113 Q C 1.103 177.104 176.000 0.002 0.000 0.896 113 Q CA 0.257 56.072 55.803 0.020 0.000 0.942 113 Q CB 0.846 29.620 28.738 0.060 0.000 1.083 113 Q HN 0.602 nan 8.270 nan 0.000 0.510 114 G N -0.878 107.892 108.800 -0.050 0.000 3.441 114 G HA2 0.212 4.174 3.960 0.002 0.000 0.263 114 G HA3 0.212 4.174 3.960 0.002 0.000 0.263 114 G C 0.477 175.334 174.900 -0.071 0.000 1.014 114 G CA -0.282 44.790 45.100 -0.047 0.000 0.833 114 G HN 0.112 nan 8.290 nan 0.000 0.514 115 M N 0.060 119.596 119.600 -0.107 0.000 2.150 115 M HA 0.286 4.767 4.480 0.002 0.000 0.278 115 M C 1.860 178.100 176.300 -0.100 0.000 1.213 115 M CA 0.976 56.195 55.300 -0.134 0.000 1.147 115 M CB 0.655 33.130 32.600 -0.208 0.000 1.371 115 M HN 0.061 nan 8.290 nan 0.000 0.444 116 G N -0.467 108.267 108.800 -0.111 0.000 2.724 116 G HA2 -0.062 3.899 3.960 0.002 0.000 0.205 116 G HA3 -0.062 3.899 3.960 0.002 0.000 0.205 116 G C 0.697 175.458 174.900 -0.233 0.000 1.112 116 G CA 0.108 45.139 45.100 -0.115 0.000 0.793 116 G HN 0.841 nan 8.290 nan 0.000 0.526 117 D N 0.601 120.787 120.400 -0.356 0.000 2.339 117 D HA 0.057 4.699 4.640 0.002 0.000 0.217 117 D C 0.298 176.301 176.300 -0.495 0.000 1.050 117 D CA 0.026 53.553 54.000 -0.788 0.000 0.856 117 D CB 0.372 40.542 40.800 -1.051 0.000 0.922 117 D HN 0.119 nan 8.370 nan 0.000 0.518 118 V N 1.059 120.802 119.914 -0.285 0.000 2.448 118 V HA 0.139 4.260 4.120 0.002 0.000 0.295 118 V C 1.218 177.208 176.094 -0.172 0.000 1.025 118 V CA -0.721 61.450 62.300 -0.214 0.000 0.859 118 V CB 1.934 33.686 31.823 -0.119 0.000 0.988 118 V HN -0.054 nan 8.190 nan 0.000 0.431 119 E N 3.882 123.937 120.200 -0.240 0.000 2.033 119 E HA -0.015 4.337 4.350 0.002 0.000 0.189 119 E C -0.185 176.360 176.600 -0.092 0.000 0.979 119 E CA 1.234 57.505 56.400 -0.214 0.000 0.802 119 E CB 0.300 29.805 29.700 -0.326 0.000 0.763 119 E HN 0.777 nan 8.360 nan 0.000 0.449 120 Y N -2.516 117.789 120.300 0.008 0.000 2.609 120 Y HA 0.743 5.294 4.550 0.001 0.000 0.336 120 Y C -1.344 174.577 175.900 0.035 0.000 1.129 120 Y CA -1.677 56.447 58.100 0.038 0.000 1.040 120 Y CB 0.874 39.364 38.460 0.050 0.000 1.310 120 Y HN -0.068 nan 8.280 nan 0.000 0.460 121 A N 2.360 125.400 122.820 0.368 0.000 2.465 121 A HA 0.716 5.038 4.320 0.002 0.000 0.292 121 A C -1.657 176.142 177.584 0.358 0.000 1.041 121 A CA -0.832 51.367 52.037 0.270 0.000 0.718 121 A CB 1.693 20.782 19.000 0.148 0.000 1.266 121 A HN 0.791 nan 8.150 nan 0.000 0.403 122 K N 2.920 123.557 120.400 0.395 0.000 2.482 122 K HA 0.555 4.876 4.320 0.002 0.000 0.251 122 K C -0.980 175.958 176.600 0.563 0.000 0.936 122 K CA -0.628 55.921 56.287 0.438 0.000 0.791 122 K CB 1.760 34.471 32.500 0.352 0.000 1.213 122 K HN 0.850 nan 8.250 nan 0.000 0.428 123 M N 4.018 123.943 119.600 0.540 0.000 2.162 123 M HA 0.112 4.593 4.480 0.002 0.000 0.356 123 M C -0.340 176.265 176.300 0.508 0.000 1.303 123 M CA 0.272 55.804 55.300 0.388 0.000 1.116 123 M CB 0.413 33.190 32.600 0.295 0.000 1.632 123 M HN 0.793 nan 8.290 nan 0.000 0.469 124 H N 1.191 120.418 119.070 0.262 0.000 2.639 124 H HA 0.363 4.921 4.556 0.002 0.000 0.267 124 H C -0.737 174.842 175.328 0.419 0.000 0.958 124 H CA 0.207 56.454 56.048 0.333 0.000 1.221 124 H CB 0.568 30.546 29.762 0.360 0.000 1.446 124 H HN 0.613 nan 8.280 nan 0.000 0.512 125 D N -1.263 119.476 120.400 0.564 0.000 2.694 125 D HA 0.248 4.889 4.640 0.002 0.000 0.260 125 D C -1.592 175.135 176.300 0.712 0.000 1.250 125 D CA -0.652 53.737 54.000 0.649 0.000 0.763 125 D CB 1.190 42.372 40.800 0.637 0.000 1.311 125 D HN -0.044 nan 8.370 nan 0.000 0.420 126 F N -0.139 120.100 119.950 0.483 0.000 2.668 126 F HA 0.689 5.217 4.527 0.002 0.000 0.309 126 F C -2.015 173.794 175.800 0.014 0.000 1.117 126 F CA -1.160 56.964 58.000 0.206 0.000 0.951 126 F CB 1.205 40.356 39.000 0.252 0.000 1.323 126 F HN 0.241 nan 8.300 nan 0.000 0.451 127 Y N 2.884 123.074 120.300 -0.183 0.000 2.361 127 Y HA 0.672 5.223 4.550 0.002 0.000 0.337 127 Y C -1.489 174.400 175.900 -0.018 0.000 0.965 127 Y CA -1.351 56.586 58.100 -0.272 0.000 1.091 127 Y CB 1.947 40.046 38.460 -0.602 0.000 1.182 127 Y HN 0.826 nan 8.280 nan 0.000 0.450 128 V N 6.479 125.897 119.914 -0.828 0.000 2.409 128 V HA 0.729 4.850 4.120 0.002 0.000 0.291 128 V C -2.778 172.813 176.094 -0.837 0.000 1.020 128 V CA -2.327 59.662 62.300 -0.518 0.000 0.848 128 V CB 1.146 32.822 31.823 -0.243 0.000 0.990 128 V HN 0.696 nan 8.190 nan 0.000 0.430 129 P HA 0.103 nan 4.420 nan 0.000 0.272 129 P C 0.768 178.029 177.300 -0.065 0.000 1.240 129 P CA 0.011 63.036 63.100 -0.125 0.000 0.791 129 P CB 1.161 32.946 31.700 0.143 0.000 0.978 130 E N 1.524 121.719 120.200 -0.008 0.000 2.086 130 E HA -0.281 4.070 4.350 0.002 0.000 0.200 130 E C 1.727 178.350 176.600 0.037 0.000 1.012 130 E CA 2.220 58.623 56.400 0.004 0.000 0.812 130 E CB -0.640 29.079 29.700 0.032 0.000 0.743 130 E HN 0.477 nan 8.360 nan 0.000 0.453 131 A N 0.255 123.119 122.820 0.074 0.000 1.908 131 A HA -0.216 4.105 4.320 0.002 0.000 0.218 131 A C 2.161 179.830 177.584 0.142 0.000 1.181 131 A CA 1.687 53.781 52.037 0.094 0.000 0.627 131 A CB -0.971 18.088 19.000 0.099 0.000 0.818 131 A HN 0.629 nan 8.150 nan 0.000 0.445 132 Y N -0.749 119.550 120.300 -0.002 0.000 2.177 132 Y HA -0.070 4.482 4.550 0.002 0.000 0.291 132 Y C 2.679 178.642 175.900 0.106 0.000 1.117 132 Y CA 1.347 59.450 58.100 0.005 0.000 1.114 132 Y CB -0.220 38.230 38.460 -0.018 0.000 1.017 132 Y HN 0.241 nan 8.280 nan 0.000 0.505 133 R N 0.719 121.211 120.500 -0.013 0.000 2.140 133 R HA -0.274 4.067 4.340 0.002 0.000 0.250 133 R C 2.120 178.462 176.300 0.071 0.000 1.150 133 R CA 1.668 57.742 56.100 -0.044 0.000 0.966 133 R CB -0.667 29.524 30.300 -0.182 0.000 0.869 133 R HN 0.485 nan 8.270 nan 0.000 0.445 134 A N 0.373 123.211 122.820 0.029 0.000 2.178 134 A HA -0.063 4.259 4.320 0.002 0.000 0.218 134 A C 1.924 179.510 177.584 0.004 0.000 1.157 134 A CA 0.871 52.925 52.037 0.029 0.000 0.689 134 A CB -0.222 18.793 19.000 0.024 0.000 0.787 134 A HN 0.363 nan 8.150 nan 0.000 0.465 135 L N -1.604 119.585 121.223 -0.058 0.000 2.592 135 L HA 0.193 4.534 4.340 0.002 0.000 0.227 135 L C -0.119 176.598 176.870 -0.256 0.000 1.127 135 L CA -0.347 54.391 54.840 -0.171 0.000 0.884 135 L CB -0.125 41.805 42.059 -0.215 0.000 1.065 135 L HN 0.276 nan 8.230 nan 0.000 0.457 136 F N -0.114 119.729 119.950 -0.178 0.000 2.371 136 F HA 0.091 4.620 4.527 0.002 0.000 0.329 136 F C 1.546 177.291 175.800 -0.091 0.000 1.107 136 F CA -0.375 57.530 58.000 -0.159 0.000 1.137 136 F CB 0.635 39.505 39.000 -0.216 0.000 1.214 136 F HN -0.155 nan 8.300 nan 0.000 0.536 137 D N 1.274 121.757 120.400 0.139 0.000 2.103 137 D HA 0.016 4.657 4.640 0.002 0.000 0.190 137 D C 1.198 177.525 176.300 0.046 0.000 0.997 137 D CA 1.918 55.953 54.000 0.059 0.000 0.833 137 D CB -0.517 40.309 40.800 0.043 0.000 0.961 137 D HN 0.754 nan 8.370 nan 0.000 0.447 138 G N 0.297 109.125 108.800 0.047 0.000 2.819 138 G HA2 -0.183 3.779 3.960 0.002 0.000 0.682 138 G HA3 -0.183 3.779 3.960 0.002 0.000 0.682 138 G C -2.649 172.226 174.900 -0.041 0.000 1.481 138 G CA -0.653 44.446 45.100 -0.001 0.000 0.904 138 G HN 0.069 nan 8.290 nan 0.000 0.563 139 P HA 0.300 nan 4.420 nan 0.000 0.268 139 P C 0.639 177.886 177.300 -0.088 0.000 1.204 139 P CA 0.437 63.464 63.100 -0.122 0.000 0.768 139 P CB 1.559 33.147 31.700 -0.187 0.000 0.842 140 S N 1.881 117.532 115.700 -0.081 0.000 2.456 140 S HA 0.140 4.611 4.470 0.002 0.000 0.224 140 S C 0.571 175.141 174.600 -0.051 0.000 1.035 140 S CA 0.403 58.574 58.200 -0.048 0.000 0.940 140 S CB 0.101 63.283 63.200 -0.030 0.000 0.799 140 S HN 0.273 nan 8.310 nan 0.000 0.508 141 V N 1.639 121.502 119.914 -0.085 0.000 3.216 141 V HA 0.517 4.638 4.120 0.002 0.000 0.302 141 V C -1.418 174.585 176.094 -0.151 0.000 1.286 141 V CA -0.644 61.614 62.300 -0.069 0.000 1.048 141 V CB 2.520 34.334 31.823 -0.014 0.000 1.081 141 V HN 0.711 nan 8.190 nan 0.000 0.442 142 N N 1.033 119.672 118.700 -0.102 0.000 3.479 142 N HA 0.373 5.114 4.740 0.002 0.000 0.336 142 N C 0.728 176.263 175.510 0.042 0.000 1.623 142 N CA -0.398 52.572 53.050 -0.133 0.000 0.759 142 N CB 0.494 38.861 38.487 -0.201 0.000 2.016 142 N HN 0.517 nan 8.380 nan 0.000 0.637 143 I N 0.358 120.862 120.570 -0.110 0.000 2.399 143 I HA -0.302 3.870 4.170 0.002 0.000 0.254 143 I C 1.780 177.379 176.117 -0.863 0.000 1.146 143 I CA 1.925 62.884 61.300 -0.567 0.000 1.412 143 I CB -0.171 37.268 38.000 -0.935 0.000 1.076 143 I HN 0.691 nan 8.210 nan 0.000 0.432 144 S N 0.776 116.115 115.700 -0.603 0.000 2.419 144 S HA -0.127 4.345 4.470 0.002 0.000 0.233 144 S C 2.128 176.697 174.600 -0.051 0.000 1.016 144 S CA 0.852 58.924 58.200 -0.212 0.000 0.974 144 S CB -0.401 62.826 63.200 0.045 0.000 0.786 144 S HN 0.505 nan 8.310 nan 0.000 0.492 145 A N 1.822 124.601 122.820 -0.069 0.000 1.930 145 A HA 0.208 4.529 4.320 0.002 0.000 0.217 145 A C 2.320 179.884 177.584 -0.034 0.000 1.175 145 A CA 1.234 53.270 52.037 -0.001 0.000 0.627 145 A CB -0.652 18.381 19.000 0.056 0.000 0.815 145 A HN 0.567 nan 8.150 nan 0.000 0.443 146 L N -2.081 119.063 121.223 -0.132 0.000 2.044 146 L HA -0.157 4.184 4.340 0.002 0.000 0.205 146 L C 2.724 179.571 176.870 -0.038 0.000 1.075 146 L CA 0.875 55.613 54.840 -0.170 0.000 0.747 146 L CB -0.697 41.152 42.059 -0.350 0.000 0.903 146 L HN 0.521 nan 8.230 nan 0.000 0.435 147 W N 1.230 122.480 121.300 -0.083 0.000 2.302 147 W HA -0.275 4.386 4.660 0.002 0.000 0.320 147 W C 2.649 179.135 176.519 -0.055 0.000 1.241 147 W CA 1.493 58.795 57.345 -0.071 0.000 1.264 147 W CB -1.074 28.356 29.460 -0.050 0.000 1.154 147 W HN 0.207 nan 8.180 nan 0.000 0.483 148 K N 0.279 120.793 120.400 0.189 0.000 2.034 148 K HA -0.235 4.086 4.320 0.002 0.000 0.214 148 K C 1.869 178.489 176.600 0.034 0.000 1.051 148 K CA 2.604 58.949 56.287 0.098 0.000 0.931 148 K CB -0.567 31.981 32.500 0.081 0.000 0.715 148 K HN -0.076 nan 8.250 nan 0.000 0.446 149 V N 1.497 121.396 119.914 -0.025 0.000 2.407 149 V HA -0.226 3.895 4.120 0.002 0.000 0.248 149 V C 2.173 178.191 176.094 -0.126 0.000 1.055 149 V CA 1.663 63.879 62.300 -0.141 0.000 1.049 149 V CB -0.357 31.280 31.823 -0.310 0.000 0.662 149 V HN 0.356 nan 8.190 nan 0.000 0.455 150 L N 0.336 121.528 121.223 -0.053 0.000 2.465 150 L HA 0.141 4.482 4.340 0.002 0.000 0.224 150 L C 1.685 178.566 176.870 0.018 0.000 1.145 150 L CA 0.918 55.749 54.840 -0.014 0.000 0.834 150 L CB -0.815 41.267 42.059 0.038 0.000 0.944 150 L HN 0.583 nan 8.230 nan 0.000 0.451 151 G N 0.822 109.638 108.800 0.027 0.000 2.182 151 G HA2 -0.247 3.715 3.960 0.002 0.000 0.248 151 G HA3 -0.247 3.715 3.960 0.002 0.000 0.248 151 G C 0.208 175.132 174.900 0.040 0.000 1.042 151 G CA -0.160 44.959 45.100 0.032 0.000 0.775 151 G HN 0.350 nan 8.290 nan 0.000 0.501 152 R N -0.069 120.462 120.500 0.052 0.000 2.691 152 R HA 0.565 4.907 4.340 0.002 0.000 0.259 152 R C -2.352 173.938 176.300 -0.017 0.000 1.048 152 R CA -1.776 54.325 56.100 0.002 0.000 1.086 152 R CB 0.918 31.174 30.300 -0.073 0.000 1.166 152 R HN 0.140 nan 8.270 nan 0.000 0.526 153 P HA 0.089 nan 4.420 nan 0.000 0.275 153 P C -0.434 176.819 177.300 -0.079 0.000 1.227 153 P CA -0.036 63.010 63.100 -0.090 0.000 0.781 153 P CB 0.625 32.250 31.700 -0.125 0.000 0.906 154 E N 0.148 120.390 120.200 0.071 0.000 2.427 154 E HA 0.044 4.395 4.350 0.002 0.000 0.196 154 E C -0.044 176.720 176.600 0.274 0.000 1.028 154 E CA 0.414 56.970 56.400 0.259 0.000 0.864 154 E CB 0.241 30.054 29.700 0.189 0.000 0.813 154 E HN 0.195 nan 8.360 nan 0.000 0.514 155 V N 2.106 122.048 119.914 0.048 0.000 2.448 155 V HA 0.032 4.154 4.120 0.002 0.000 0.295 155 V C -0.358 175.617 176.094 -0.197 0.000 1.025 155 V CA -0.656 61.661 62.300 0.029 0.000 0.859 155 V CB 1.657 33.497 31.823 0.028 0.000 0.988 155 V HN 0.169 nan 8.190 nan 0.000 0.431 156 D N 3.914 124.174 120.400 -0.234 0.000 2.686 156 D HA -0.174 4.468 4.640 0.002 0.000 0.235 156 D C 1.526 177.373 176.300 -0.754 0.000 1.160 156 D CA 1.094 54.891 54.000 -0.339 0.000 0.645 156 D CB -0.538 40.197 40.800 -0.109 0.000 1.039 156 D HN 0.909 nan 8.370 nan 0.000 0.423 157 G N -0.103 107.520 108.800 -1.962 0.000 2.535 157 G HA2 0.210 4.171 3.960 0.002 0.000 0.218 157 G HA3 0.210 4.171 3.960 0.002 0.000 0.218 157 G C 1.131 175.343 174.900 -1.146 0.000 1.122 157 G CA 1.141 45.005 45.100 -2.060 0.000 0.769 157 G HN 0.933 nan 8.290 nan 0.000 0.549 158 G N -0.855 107.587 108.800 -0.596 0.000 2.681 158 G HA2 -0.030 3.932 3.960 0.002 0.000 0.220 158 G HA3 -0.030 3.932 3.960 0.002 0.000 0.220 158 G C -0.246 174.340 174.900 -0.523 0.000 1.353 158 G CA -0.288 44.599 45.100 -0.354 0.000 0.872 158 G HN 0.942 nan 8.290 nan 0.000 0.557 159 L N -0.251 120.208 121.223 -1.273 0.000 2.453 159 L HA 0.537 4.878 4.340 0.002 0.000 0.272 159 L C 0.559 177.112 176.870 -0.528 0.000 1.182 159 L CA 0.071 54.427 54.840 -0.807 0.000 0.858 159 L CB 1.047 42.623 42.059 -0.804 0.000 1.120 159 L HN 0.746 nan 8.230 nan 0.000 0.474 160 V N 6.317 126.063 119.914 -0.279 0.000 2.357 160 V HA 0.326 4.447 4.120 0.002 0.000 0.284 160 V C -0.244 175.778 176.094 -0.120 0.000 1.018 160 V CA -0.741 61.440 62.300 -0.199 0.000 0.841 160 V CB 1.585 33.244 31.823 -0.273 0.000 0.991 160 V HN 0.511 nan 8.190 nan 0.000 0.437 161 V N 5.100 125.028 119.914 0.023 0.000 2.385 161 V HA 0.780 4.901 4.120 0.002 0.000 0.269 161 V C 0.793 177.113 176.094 0.376 0.000 1.043 161 V CA 0.317 62.726 62.300 0.183 0.000 0.906 161 V CB 1.042 33.008 31.823 0.238 0.000 0.995 161 V HN 0.982 nan 8.190 nan 0.000 0.467 162 G N 2.967 111.979 108.800 0.354 0.000 2.798 162 G HA2 0.756 4.717 3.960 0.002 0.000 0.286 162 G HA3 0.756 4.717 3.960 0.002 0.000 0.286 162 G C -0.919 174.124 174.900 0.239 0.000 1.389 162 G CA -0.399 44.945 45.100 0.406 0.000 0.894 162 G HN 0.634 nan 8.290 nan 0.000 0.488 163 T N -1.354 113.109 114.554 -0.150 0.000 2.731 163 T HA 0.613 4.964 4.350 0.002 0.000 0.300 163 T C -1.541 173.000 174.700 -0.264 0.000 1.283 163 T CA -0.473 61.457 62.100 -0.284 0.000 1.005 163 T CB 1.351 69.761 68.868 -0.762 0.000 1.420 163 T HN 0.413 nan 8.240 nan 0.000 0.503 164 I N 2.623 123.066 120.570 -0.213 0.000 2.406 164 I HA 0.437 4.609 4.170 0.002 0.000 0.290 164 I C -0.019 175.991 176.117 -0.179 0.000 0.999 164 I CA -1.036 60.168 61.300 -0.160 0.000 1.124 164 I CB 1.640 39.585 38.000 -0.091 0.000 1.289 164 I HN 0.483 nan 8.210 nan 0.000 0.441 165 I N 5.755 126.216 120.570 -0.182 0.000 2.618 165 I HA 0.131 4.303 4.170 0.002 0.000 0.284 165 I C 0.227 176.308 176.117 -0.059 0.000 1.146 165 I CA 0.105 61.284 61.300 -0.202 0.000 1.425 165 I CB 0.022 37.803 38.000 -0.364 0.000 1.383 165 I HN 0.433 nan 8.210 nan 0.000 0.562 166 K N 7.179 127.544 120.400 -0.058 0.000 2.318 166 K HA 0.586 4.908 4.320 0.002 0.000 0.249 166 K C -2.235 174.370 176.600 0.009 0.000 0.942 166 K CA -2.065 54.223 56.287 0.002 0.000 0.808 166 K CB 1.098 33.599 32.500 0.000 0.000 1.189 166 K HN 0.308 nan 8.250 nan 0.000 0.428 167 P HA 0.112 nan 4.420 nan 0.000 0.272 167 P C 0.492 177.850 177.300 0.097 0.000 1.223 167 P CA -0.289 62.845 63.100 0.056 0.000 0.784 167 P CB 0.905 32.633 31.700 0.047 0.000 0.923 168 K N 1.028 121.479 120.400 0.085 0.000 2.052 168 K HA -0.139 4.182 4.320 0.002 0.000 0.215 168 K C 0.214 176.899 176.600 0.142 0.000 1.053 168 K CA 1.417 57.766 56.287 0.102 0.000 0.934 168 K CB -0.132 32.416 32.500 0.080 0.000 0.717 168 K HN 0.444 nan 8.250 nan 0.000 0.450 169 L N -2.936 118.374 121.223 0.145 0.000 2.465 169 L HA 0.378 4.719 4.340 0.002 0.000 0.257 169 L C 0.321 177.275 176.870 0.140 0.000 0.988 169 L CA -0.177 54.792 54.840 0.216 0.000 0.827 169 L CB 2.451 44.667 42.059 0.261 0.000 1.397 169 L HN 0.418 nan 8.230 nan 0.000 0.410 170 G N 1.139 110.033 108.800 0.156 0.000 3.134 170 G HA2 -0.119 3.842 3.960 0.002 0.000 0.195 170 G HA3 -0.119 3.842 3.960 0.002 0.000 0.195 170 G C -0.206 174.693 174.900 -0.001 0.000 1.054 170 G CA -0.678 44.354 45.100 -0.113 0.000 0.828 170 G HN 0.291 nan 8.290 nan 0.000 0.462 171 L N 2.457 123.788 121.223 0.179 0.000 2.416 171 L HA 0.471 4.813 4.340 0.002 0.000 0.272 171 L C 1.268 178.290 176.870 0.254 0.000 1.161 171 L CA -0.481 54.485 54.840 0.211 0.000 0.845 171 L CB 0.570 42.807 42.059 0.297 0.000 1.119 171 L HN 0.183 nan 8.230 nan 0.000 0.464 172 R N 3.265 123.878 120.500 0.187 0.000 2.649 172 R HA 0.147 4.488 4.340 0.002 0.000 0.270 172 R C -1.479 174.916 176.300 0.158 0.000 1.105 172 R CA -1.443 54.761 56.100 0.173 0.000 1.193 172 R CB 0.126 30.496 30.300 0.118 0.000 1.120 172 R HN 0.344 nan 8.270 nan 0.000 0.561 173 P HA -0.273 nan 4.420 nan 0.000 0.215 173 P C 0.872 178.248 177.300 0.127 0.000 1.163 173 P CA 1.541 64.691 63.100 0.084 0.000 0.894 173 P CB 0.129 31.850 31.700 0.035 0.000 0.791 174 K N -0.908 119.546 120.400 0.090 0.000 1.985 174 K HA -0.109 4.212 4.320 0.002 0.000 0.210 174 K C -0.628 176.027 176.600 0.090 0.000 1.047 174 K CA 2.117 58.447 56.287 0.072 0.000 0.932 174 K CB -1.694 30.831 32.500 0.041 0.000 0.716 174 K HN 0.049 nan 8.250 nan 0.000 0.439 175 P HA -0.181 nan 4.420 nan 0.000 0.216 175 P C 1.113 178.481 177.300 0.113 0.000 1.154 175 P CA 1.229 64.382 63.100 0.087 0.000 0.865 175 P CB -0.099 31.654 31.700 0.088 0.000 0.789 176 F N 0.299 120.262 119.950 0.021 0.000 2.146 176 F HA -0.113 4.415 4.527 0.002 0.000 0.298 176 F C 2.192 177.986 175.800 -0.011 0.000 1.096 176 F CA 1.549 59.558 58.000 0.014 0.000 1.275 176 F CB -0.706 38.315 39.000 0.034 0.000 1.008 176 F HN -0.150 nan 8.300 nan 0.000 0.480 177 A N -0.104 122.839 122.820 0.205 0.000 1.930 177 A HA -0.131 4.190 4.320 0.002 0.000 0.217 177 A C 2.116 179.722 177.584 0.035 0.000 1.175 177 A CA 1.584 53.685 52.037 0.107 0.000 0.627 177 A CB -0.646 18.422 19.000 0.114 0.000 0.815 177 A HN 0.390 nan 8.150 nan 0.000 0.443 178 E N 0.061 120.282 120.200 0.035 0.000 2.106 178 E HA -0.102 4.250 4.350 0.002 0.000 0.192 178 E C 2.297 178.910 176.600 0.022 0.000 0.984 178 E CA 1.219 57.650 56.400 0.052 0.000 0.806 178 E CB -0.597 29.125 29.700 0.036 0.000 0.750 178 E HN 0.564 nan 8.360 nan 0.000 0.458 179 A N 0.511 123.279 122.820 -0.086 0.000 1.969 179 A HA -0.166 4.155 4.320 0.002 0.000 0.218 179 A C 2.579 180.013 177.584 -0.249 0.000 1.169 179 A CA 1.261 53.201 52.037 -0.161 0.000 0.635 179 A CB -0.723 18.134 19.000 -0.239 0.000 0.810 179 A HN 0.322 nan 8.150 nan 0.000 0.445 180 C N -1.693 117.404 119.300 -0.338 0.000 2.489 180 C HA -0.063 4.398 4.460 0.002 0.000 0.279 180 C C 2.651 177.463 174.990 -0.298 0.000 1.266 180 C CA 1.005 59.684 59.018 -0.566 0.000 1.707 180 C CB -1.345 25.974 27.740 -0.702 0.000 2.059 180 C HN 0.793 nan 8.230 nan 0.000 0.481 181 H N 1.464 120.512 119.070 -0.037 0.000 2.319 181 H HA -0.184 4.374 4.556 0.002 0.000 0.297 181 H C 2.223 177.617 175.328 0.109 0.000 1.097 181 H CA 2.251 58.405 56.048 0.177 0.000 1.285 181 H CB -0.255 29.578 29.762 0.119 0.000 1.368 181 H HN 0.411 nan 8.280 nan 0.000 0.495 182 A N 0.761 123.533 122.820 -0.079 0.000 1.877 182 A HA -0.173 4.148 4.320 0.002 0.000 0.216 182 A C 2.443 179.946 177.584 -0.135 0.000 1.186 182 A CA 1.366 53.328 52.037 -0.125 0.000 0.620 182 A CB -1.326 17.666 19.000 -0.014 0.000 0.822 182 A HN 0.552 nan 8.150 nan 0.000 0.443 183 F N -0.991 118.798 119.950 -0.269 0.000 2.234 183 F HA -0.138 4.390 4.527 0.002 0.000 0.299 183 F C 1.818 177.521 175.800 -0.163 0.000 1.087 183 F CA 1.137 58.959 58.000 -0.296 0.000 1.340 183 F CB -0.148 38.609 39.000 -0.403 0.000 1.031 183 F HN 0.365 nan 8.300 nan 0.000 0.500 184 W N 0.896 122.105 121.300 -0.152 0.000 2.538 184 W HA -0.063 4.598 4.660 0.002 0.000 0.254 184 W C 1.858 178.203 176.519 -0.289 0.000 1.249 184 W CA 0.583 57.827 57.345 -0.167 0.000 1.253 184 W CB -0.994 28.454 29.460 -0.020 0.000 1.130 184 W HN 0.167 nan 8.180 nan 0.000 0.618 185 L N -1.055 120.065 121.223 -0.171 0.000 2.240 185 L HA 0.005 4.346 4.340 0.002 0.000 0.211 185 L C 2.369 179.117 176.870 -0.204 0.000 1.106 185 L CA 1.491 56.221 54.840 -0.182 0.000 0.793 185 L CB -0.894 41.041 42.059 -0.207 0.000 0.927 185 L HN -0.038 nan 8.230 nan 0.000 0.446 186 G N -1.216 107.372 108.800 -0.354 0.000 2.747 186 G HA2 0.247 4.208 3.960 0.002 0.000 0.202 186 G HA3 0.247 4.208 3.960 0.002 0.000 0.202 186 G C 0.609 175.261 174.900 -0.414 0.000 1.090 186 G CA 0.526 45.406 45.100 -0.367 0.000 0.779 186 G HN 0.361 nan 8.290 nan 0.000 0.535 187 G N -0.384 107.974 108.800 -0.737 0.000 2.601 187 G HA2 0.465 4.426 3.960 0.002 0.000 0.317 187 G HA3 0.465 4.426 3.960 0.002 0.000 0.317 187 G C -0.196 174.744 174.900 0.068 0.000 1.246 187 G CA -0.192 44.617 45.100 -0.485 0.000 1.012 187 G HN -0.060 nan 8.290 nan 0.000 0.494 188 D N -1.266 119.322 120.400 0.313 0.000 2.338 188 D HA 0.087 4.728 4.640 0.002 0.000 0.224 188 D C -0.311 176.351 176.300 0.604 0.000 0.967 188 D CA 0.713 54.921 54.000 0.346 0.000 0.896 188 D CB 0.608 41.533 40.800 0.208 0.000 1.028 188 D HN 0.148 nan 8.370 nan 0.000 0.493 189 F N 0.963 121.190 119.950 0.461 0.000 2.540 189 F HA 0.502 5.030 4.527 0.002 0.000 0.317 189 F C -1.292 174.643 175.800 0.225 0.000 1.104 189 F CA -0.860 57.361 58.000 0.368 0.000 0.913 189 F CB 1.545 40.606 39.000 0.101 0.000 1.170 189 F HN -0.320 nan 8.300 nan 0.000 0.450 190 I N 5.474 125.954 120.570 -0.149 0.000 2.582 190 I HA 0.395 4.567 4.170 0.002 0.000 0.292 190 I C -1.363 174.363 176.117 -0.652 0.000 1.066 190 I CA -0.929 60.150 61.300 -0.368 0.000 1.053 190 I CB 2.429 40.186 38.000 -0.404 0.000 1.241 190 I HN 0.569 nan 8.210 nan 0.000 0.421 191 K N 3.641 123.769 120.400 -0.454 0.000 2.316 191 K HA 0.518 4.840 4.320 0.002 0.000 0.251 191 K C -0.950 175.491 176.600 -0.265 0.000 0.934 191 K CA -0.819 55.187 56.287 -0.468 0.000 0.802 191 K CB 1.722 34.125 32.500 -0.162 0.000 1.171 191 K HN 0.428 nan 8.250 nan 0.000 0.426 192 N N 1.348 119.884 118.700 -0.274 0.000 2.374 192 N HA -0.069 4.672 4.740 0.002 0.000 0.241 192 N C -0.680 174.837 175.510 0.013 0.000 1.262 192 N CA 0.237 53.303 53.050 0.028 0.000 0.880 192 N CB 0.447 38.939 38.487 0.009 0.000 1.105 192 N HN 0.564 nan 8.380 nan 0.000 0.438 193 D N 0.732 121.188 120.400 0.093 0.000 2.339 193 D HA -0.015 4.626 4.640 0.002 0.000 0.245 193 D C 0.856 177.219 176.300 0.106 0.000 1.115 193 D CA -0.199 53.853 54.000 0.086 0.000 0.917 193 D CB 0.736 41.596 40.800 0.100 0.000 1.192 193 D HN 0.589 nan 8.370 nan 0.000 0.428 194 E N 1.923 122.222 120.200 0.165 0.000 2.119 194 E HA -0.247 4.104 4.350 0.002 0.000 0.221 194 E C -1.022 175.612 176.600 0.057 0.000 1.062 194 E CA 1.473 57.959 56.400 0.142 0.000 0.894 194 E CB -1.474 28.287 29.700 0.102 0.000 0.785 194 E HN 0.421 nan 8.360 nan 0.000 0.472 195 P HA -0.057 nan 4.420 nan 0.000 0.236 195 P C -0.318 176.992 177.300 0.017 0.000 1.177 195 P CA 0.670 63.791 63.100 0.035 0.000 0.773 195 P CB 0.071 31.802 31.700 0.051 0.000 0.878 196 Q N 0.311 120.126 119.800 0.026 0.000 2.271 196 Q HA 0.411 4.753 4.340 0.002 0.000 0.273 196 Q C 0.930 176.900 176.000 -0.050 0.000 1.051 196 Q CA 0.372 56.165 55.803 -0.017 0.000 0.901 196 Q CB 0.469 29.208 28.738 0.002 0.000 1.174 196 Q HN 0.167 nan 8.270 nan 0.000 0.385 197 G N 2.072 110.812 108.800 -0.100 0.000 3.554 197 G HA2 -0.027 3.935 3.960 0.002 0.000 0.168 197 G HA3 -0.027 3.935 3.960 0.002 0.000 0.168 197 G C -0.609 174.204 174.900 -0.145 0.000 1.271 197 G CA -0.368 44.676 45.100 -0.094 0.000 1.339 197 G HN 0.501 nan 8.290 nan 0.000 0.731 198 N N 1.193 119.804 118.700 -0.149 0.000 2.761 198 N HA 0.381 5.122 4.740 0.002 0.000 0.317 198 N C -0.335 175.029 175.510 -0.243 0.000 1.546 198 N CA -0.254 52.688 53.050 -0.181 0.000 1.015 198 N CB 0.396 38.802 38.487 -0.135 0.000 1.343 198 N HN 0.222 nan 8.380 nan 0.000 0.504 199 Q N 0.126 119.701 119.800 -0.373 0.000 2.392 199 Q HA 0.201 4.542 4.340 0.002 0.000 0.262 199 Q C -1.403 174.263 176.000 -0.557 0.000 1.003 199 Q CA -1.315 54.147 55.803 -0.568 0.000 0.888 199 Q CB 0.487 28.621 28.738 -1.007 0.000 1.260 199 Q HN 0.241 nan 8.270 nan 0.000 0.435 200 P HA -0.165 nan 4.420 nan 0.000 0.218 200 P C 0.370 177.593 177.300 -0.129 0.000 1.148 200 P CA 1.243 64.233 63.100 -0.183 0.000 0.822 200 P CB -0.011 31.655 31.700 -0.057 0.000 0.784 201 F N -2.217 117.720 119.950 -0.022 0.000 2.811 201 F HA 0.519 5.047 4.527 0.002 0.000 0.301 201 F C 0.722 176.507 175.800 -0.025 0.000 1.151 201 F CA -0.132 57.858 58.000 -0.017 0.000 1.412 201 F CB -0.366 38.629 39.000 -0.008 0.000 1.113 201 F HN -0.184 nan 8.300 nan 0.000 0.579 202 A N 0.807 123.501 122.820 -0.210 0.000 3.307 202 A HA 0.489 4.810 4.320 0.002 0.000 0.289 202 A C -2.911 174.541 177.584 -0.220 0.000 1.138 202 A CA -1.281 50.676 52.037 -0.133 0.000 0.860 202 A CB -0.313 18.654 19.000 -0.055 0.000 1.318 202 A HN -0.040 nan 8.150 nan 0.000 0.551 203 P HA 0.063 nan 4.420 nan 0.000 0.265 203 P C 1.297 178.505 177.300 -0.153 0.000 1.193 203 P CA -0.149 62.855 63.100 -0.161 0.000 0.765 203 P CB 0.816 32.444 31.700 -0.121 0.000 0.823 204 L N 4.385 125.512 121.223 -0.159 0.000 2.012 204 L HA -0.240 4.101 4.340 0.002 0.000 0.210 204 L C 2.366 179.180 176.870 -0.094 0.000 1.073 204 L CA 1.700 56.468 54.840 -0.120 0.000 0.748 204 L CB -0.193 41.803 42.059 -0.106 0.000 0.891 204 L HN 0.296 nan 8.230 nan 0.000 0.431 205 R N -0.164 120.198 120.500 -0.229 0.000 2.096 205 R HA -0.189 4.152 4.340 0.002 0.000 0.240 205 R C 1.930 178.238 176.300 0.012 0.000 1.139 205 R CA 1.954 57.856 56.100 -0.330 0.000 0.952 205 R CB -0.604 29.407 30.300 -0.482 0.000 0.854 205 R HN 0.523 nan 8.270 nan 0.000 0.436 206 D N -0.532 119.848 120.400 -0.034 0.000 2.091 206 D HA -0.083 4.559 4.640 0.002 0.000 0.199 206 D C 1.930 178.229 176.300 -0.002 0.000 0.980 206 D CA 1.472 55.468 54.000 -0.006 0.000 0.831 206 D CB -0.578 40.206 40.800 -0.026 0.000 0.987 206 D HN 0.145 nan 8.370 nan 0.000 0.460 207 T N 1.868 116.403 114.554 -0.032 0.000 2.652 207 T HA -0.113 4.238 4.350 0.002 0.000 0.267 207 T C 2.029 176.715 174.700 -0.024 0.000 1.039 207 T CA 0.626 62.693 62.100 -0.054 0.000 1.153 207 T CB -0.126 68.632 68.868 -0.183 0.000 0.863 207 T HN 0.071 nan 8.240 nan 0.000 0.428 208 I N 1.671 122.259 120.570 0.029 0.000 2.226 208 I HA -0.145 4.027 4.170 0.002 0.000 0.245 208 I C 2.968 179.018 176.117 -0.111 0.000 1.100 208 I CA 1.256 62.580 61.300 0.040 0.000 1.374 208 I CB -1.579 36.575 38.000 0.257 0.000 1.057 208 I HN 0.203 nan 8.210 nan 0.000 0.413 209 A N 1.048 123.849 122.820 -0.032 0.000 1.908 209 A HA -0.176 4.145 4.320 0.002 0.000 0.218 209 A C 2.401 179.894 177.584 -0.152 0.000 1.181 209 A CA 1.382 53.349 52.037 -0.117 0.000 0.627 209 A CB -0.811 18.179 19.000 -0.016 0.000 0.818 209 A HN 0.401 nan 8.150 nan 0.000 0.445 210 L N -0.620 120.555 121.223 -0.081 0.000 2.056 210 L HA -0.142 4.199 4.340 0.002 0.000 0.207 210 L C 2.531 179.363 176.870 -0.064 0.000 1.078 210 L CA 1.048 55.858 54.840 -0.050 0.000 0.749 210 L CB -0.614 41.448 42.059 0.005 0.000 0.901 210 L HN 0.254 nan 8.230 nan 0.000 0.433 211 V N 0.225 120.085 119.914 -0.091 0.000 2.343 211 V HA -0.277 3.844 4.120 0.002 0.000 0.247 211 V C 2.797 178.759 176.094 -0.221 0.000 1.051 211 V CA 1.747 63.988 62.300 -0.098 0.000 1.036 211 V CB -0.910 30.787 31.823 -0.209 0.000 0.654 211 V HN 0.471 nan 8.190 nan 0.000 0.451 212 A N 0.407 122.862 122.820 -0.608 0.000 1.908 212 A HA -0.337 3.984 4.320 0.002 0.000 0.218 212 A C 2.044 179.430 177.584 -0.331 0.000 1.181 212 A CA 2.408 53.918 52.037 -0.877 0.000 0.627 212 A CB -0.731 17.602 19.000 -1.112 0.000 0.818 212 A HN 0.681 nan 8.150 nan 0.000 0.445 213 D N -0.493 119.776 120.400 -0.217 0.000 2.097 213 D HA 0.001 4.643 4.640 0.002 0.000 0.197 213 D C 1.989 178.275 176.300 -0.023 0.000 0.984 213 D CA 1.656 55.590 54.000 -0.109 0.000 0.826 213 D CB -0.249 40.496 40.800 -0.091 0.000 0.973 213 D HN 0.322 nan 8.370 nan 0.000 0.460 214 A N 0.273 123.125 122.820 0.054 0.000 1.986 214 A HA -0.195 4.126 4.320 0.002 0.000 0.220 214 A C 2.326 180.097 177.584 0.311 0.000 1.171 214 A CA 1.823 53.989 52.037 0.214 0.000 0.640 214 A CB -0.890 18.297 19.000 0.311 0.000 0.811 214 A HN 0.520 nan 8.150 nan 0.000 0.451 215 M N -0.993 118.705 119.600 0.164 0.000 2.123 215 M HA -0.129 4.352 4.480 0.002 0.000 0.263 215 M C 2.306 178.549 176.300 -0.095 0.000 1.069 215 M CA 1.650 56.864 55.300 -0.143 0.000 1.133 215 M CB -0.138 32.365 32.600 -0.161 0.000 1.356 215 M HN 0.369 nan 8.290 nan 0.000 0.415 216 R N -0.218 120.248 120.500 -0.056 0.000 2.083 216 R HA -0.128 4.214 4.340 0.002 0.000 0.237 216 R C 2.297 178.596 176.300 -0.002 0.000 1.137 216 R CA 2.027 58.098 56.100 -0.049 0.000 0.951 216 R CB -0.391 29.873 30.300 -0.059 0.000 0.851 216 R HN 0.461 nan 8.270 nan 0.000 0.434 217 R N 0.107 120.631 120.500 0.041 0.000 2.083 217 R HA -0.108 4.234 4.340 0.002 0.000 0.237 217 R C 2.322 178.725 176.300 0.172 0.000 1.137 217 R CA 1.567 57.719 56.100 0.087 0.000 0.951 217 R CB -0.407 29.920 30.300 0.044 0.000 0.851 217 R HN 0.224 nan 8.270 nan 0.000 0.434 218 A N 0.918 123.878 122.820 0.234 0.000 1.968 218 A HA -0.156 4.165 4.320 0.002 0.000 0.217 218 A C 2.014 179.614 177.584 0.026 0.000 1.169 218 A CA 0.997 53.123 52.037 0.148 0.000 0.638 218 A CB -0.204 18.894 19.000 0.164 0.000 0.812 218 A HN 0.325 nan 8.150 nan 0.000 0.446 219 Q N -0.371 119.420 119.800 -0.016 0.000 2.049 219 Q HA -0.146 4.196 4.340 0.002 0.000 0.198 219 Q C 1.386 177.387 176.000 0.001 0.000 0.971 219 Q CA 1.387 57.172 55.803 -0.030 0.000 0.833 219 Q CB -0.172 28.544 28.738 -0.038 0.000 0.896 219 Q HN 0.571 nan 8.270 nan 0.000 0.434 220 D N 0.998 121.405 120.400 0.012 0.000 2.084 220 D HA -0.152 4.490 4.640 0.002 0.000 0.194 220 D C 1.593 177.909 176.300 0.027 0.000 0.990 220 D CA 1.207 55.217 54.000 0.017 0.000 0.826 220 D CB -0.138 40.670 40.800 0.014 0.000 0.971 220 D HN 0.281 nan 8.370 nan 0.000 0.453 221 E N -0.402 119.825 120.200 0.046 0.000 2.204 221 E HA -0.093 4.258 4.350 0.002 0.000 0.195 221 E C 1.657 178.274 176.600 0.028 0.000 0.990 221 E CA 1.011 57.440 56.400 0.049 0.000 0.821 221 E CB 0.064 29.821 29.700 0.094 0.000 0.750 221 E HN 0.112 nan 8.360 nan 0.000 0.477 222 T N -1.603 112.962 114.554 0.018 0.000 3.040 222 T HA 0.134 4.486 4.350 0.002 0.000 0.252 222 T C 1.219 175.924 174.700 0.007 0.000 1.064 222 T CA 0.721 62.824 62.100 0.005 0.000 1.110 222 T CB 0.371 69.234 68.868 -0.009 0.000 0.921 222 T HN 0.395 nan 8.240 nan 0.000 0.480 223 G N 1.904 110.709 108.800 0.009 0.000 2.155 223 G HA2 -0.218 3.743 3.960 0.002 0.000 0.257 223 G HA3 -0.218 3.743 3.960 0.002 0.000 0.257 223 G C -0.148 174.758 174.900 0.010 0.000 0.983 223 G CA 0.309 45.416 45.100 0.011 0.000 0.676 223 G HN 0.534 nan 8.290 nan 0.000 0.528 224 E N -0.232 119.969 120.200 0.001 0.000 2.227 224 E HA 0.674 5.026 4.350 0.002 0.000 0.268 224 E C 0.435 177.020 176.600 -0.024 0.000 0.907 224 E CA -0.345 56.052 56.400 -0.004 0.000 0.786 224 E CB 1.697 31.393 29.700 -0.006 0.000 1.191 224 E HN 0.600 nan 8.360 nan 0.000 0.411 225 A N 3.061 125.861 122.820 -0.032 0.000 2.425 225 A HA 0.313 4.634 4.320 0.002 0.000 0.249 225 A C -0.308 177.204 177.584 -0.120 0.000 1.084 225 A CA -0.092 51.907 52.037 -0.064 0.000 0.781 225 A CB 0.362 19.264 19.000 -0.163 0.000 1.019 225 A HN 0.328 nan 8.150 nan 0.000 0.490 226 K N 0.944 121.254 120.400 -0.149 0.000 2.340 226 K HA 0.728 5.049 4.320 0.002 0.000 0.244 226 K C -1.145 175.342 176.600 -0.187 0.000 0.973 226 K CA -0.426 55.656 56.287 -0.342 0.000 0.828 226 K CB 1.860 33.738 32.500 -1.036 0.000 1.226 226 K HN 0.636 nan 8.250 nan 0.000 0.437 227 L N 1.134 122.346 121.223 -0.018 0.000 2.370 227 L HA 0.569 4.911 4.340 0.002 0.000 0.266 227 L C -0.999 176.059 176.870 0.314 0.000 1.002 227 L CA -1.088 53.827 54.840 0.125 0.000 0.818 227 L CB 1.539 43.730 42.059 0.220 0.000 1.325 227 L HN 0.454 nan 8.230 nan 0.000 0.418 228 F N 0.912 120.833 119.950 -0.048 0.000 2.556 228 F HA 0.508 5.036 4.527 0.002 0.000 0.314 228 F C -0.347 175.278 175.800 -0.292 0.000 1.106 228 F CA -0.462 57.501 58.000 -0.061 0.000 0.911 228 F CB 2.240 41.341 39.000 0.168 0.000 1.190 228 F HN 0.265 nan 8.300 nan 0.000 0.448 229 S N 4.536 119.578 115.700 -1.096 0.000 2.532 229 S HA 0.779 5.250 4.470 0.002 0.000 0.318 229 S C -0.704 173.356 174.600 -0.901 0.000 1.083 229 S CA -0.393 57.396 58.200 -0.685 0.000 1.131 229 S CB 0.027 63.031 63.200 -0.327 0.000 0.973 229 S HN 0.888 nan 8.310 nan 0.000 0.468 230 A N 4.655 127.151 122.820 -0.540 0.000 2.260 230 A HA 0.477 4.798 4.320 0.002 0.000 0.308 230 A C 0.171 177.699 177.584 -0.093 0.000 1.254 230 A CA -0.685 51.227 52.037 -0.208 0.000 0.874 230 A CB 0.099 19.206 19.000 0.178 0.000 1.153 230 A HN 0.799 nan 8.150 nan 0.000 0.527 231 N N 2.124 120.786 118.700 -0.064 0.000 2.452 231 N HA 0.161 4.902 4.740 0.002 0.000 0.266 231 N C 0.392 175.901 175.510 -0.001 0.000 1.209 231 N CA 0.220 53.249 53.050 -0.036 0.000 0.929 231 N CB 0.130 38.605 38.487 -0.020 0.000 1.063 231 N HN 0.616 nan 8.380 nan 0.000 0.472 232 I N -0.667 119.899 120.570 -0.006 0.000 4.147 232 I HA 0.312 4.483 4.170 0.002 0.000 0.329 232 I C -0.288 175.835 176.117 0.010 0.000 1.424 232 I CA -0.549 60.760 61.300 0.014 0.000 1.127 232 I CB 0.058 38.068 38.000 0.018 0.000 1.128 232 I HN 0.130 nan 8.210 nan 0.000 0.417 233 T N 3.174 117.724 114.554 -0.008 0.000 2.934 233 T HA 0.499 4.850 4.350 0.002 0.000 0.306 233 T C 0.205 174.899 174.700 -0.009 0.000 1.042 233 T CA 0.522 62.612 62.100 -0.016 0.000 1.145 233 T CB 0.856 69.707 68.868 -0.028 0.000 0.982 233 T HN 0.611 nan 8.240 nan 0.000 0.544 234 A N 2.336 125.150 122.820 -0.010 0.000 2.599 234 A HA 0.609 4.930 4.320 0.002 0.000 0.290 234 A C 0.196 177.775 177.584 -0.009 0.000 1.101 234 A CA -0.771 51.264 52.037 -0.004 0.000 0.674 234 A CB 0.972 19.979 19.000 0.010 0.000 1.277 234 A HN 0.588 nan 8.150 nan 0.000 0.419 235 D N 0.092 120.491 120.400 -0.002 0.000 2.183 235 D HA 0.050 4.691 4.640 0.002 0.000 0.205 235 D C -0.104 176.198 176.300 0.003 0.000 0.962 235 D CA 1.247 55.245 54.000 -0.004 0.000 0.849 235 D CB 0.141 40.942 40.800 0.001 0.000 0.978 235 D HN 0.543 nan 8.370 nan 0.000 0.488 236 D N 0.099 120.513 120.400 0.023 0.000 2.295 236 D HA 0.092 4.734 4.640 0.002 0.000 0.248 236 D C -1.797 174.513 176.300 0.017 0.000 1.154 236 D CA -2.140 51.890 54.000 0.051 0.000 0.857 236 D CB 1.896 42.755 40.800 0.097 0.000 1.117 236 D HN -0.180 nan 8.370 nan 0.000 0.468 237 P HA -0.129 nan 4.420 nan 0.000 0.217 237 P C 0.920 178.059 177.300 -0.270 0.000 1.148 237 P CA 1.052 64.012 63.100 -0.234 0.000 0.828 237 P CB 0.023 31.460 31.700 -0.438 0.000 0.783 238 F N -0.798 119.162 119.950 0.015 0.000 2.407 238 F HA -0.059 4.469 4.527 0.002 0.000 0.299 238 F C 2.342 178.164 175.800 0.037 0.000 1.097 238 F CA 0.920 58.934 58.000 0.022 0.000 1.422 238 F CB -0.728 38.279 39.000 0.011 0.000 1.067 238 F HN -0.058 nan 8.300 nan 0.000 0.539 239 E N 1.027 121.330 120.200 0.171 0.000 2.051 239 E HA -0.095 4.256 4.350 0.002 0.000 0.189 239 E C 2.092 178.750 176.600 0.096 0.000 0.979 239 E CA 1.205 57.672 56.400 0.111 0.000 0.803 239 E CB -0.433 29.307 29.700 0.068 0.000 0.761 239 E HN 0.393 nan 8.360 nan 0.000 0.451 240 I N 0.500 121.112 120.570 0.070 0.000 2.163 240 I HA -0.277 3.894 4.170 0.002 0.000 0.243 240 I C 2.303 178.530 176.117 0.183 0.000 1.085 240 I CA 1.188 62.541 61.300 0.087 0.000 1.347 240 I CB -0.305 37.719 38.000 0.040 0.000 1.044 240 I HN 0.165 nan 8.210 nan 0.000 0.408 241 I N 0.688 121.364 120.570 0.177 0.000 2.179 241 I HA -0.276 3.895 4.170 0.002 0.000 0.242 241 I C 2.789 179.092 176.117 0.309 0.000 1.088 241 I CA 1.383 62.848 61.300 0.275 0.000 1.357 241 I CB -0.524 37.531 38.000 0.091 0.000 1.051 241 I HN 0.184 nan 8.210 nan 0.000 0.409 242 A N 0.810 123.762 122.820 0.220 0.000 1.930 242 A HA -0.171 4.150 4.320 0.002 0.000 0.217 242 A C 2.399 180.099 177.584 0.193 0.000 1.175 242 A CA 1.285 53.440 52.037 0.195 0.000 0.627 242 A CB -0.498 18.588 19.000 0.143 0.000 0.815 242 A HN 0.297 nan 8.150 nan 0.000 0.443 243 R N -0.845 119.751 120.500 0.159 0.000 2.070 243 R HA -0.108 4.233 4.340 0.002 0.000 0.233 243 R C 2.470 178.849 176.300 0.132 0.000 1.137 243 R CA 1.299 57.483 56.100 0.139 0.000 0.945 243 R CB -0.810 29.543 30.300 0.088 0.000 0.845 243 R HN 0.518 nan 8.270 nan 0.000 0.430 244 G N 1.222 110.054 108.800 0.055 0.000 2.476 244 G HA2 -0.295 3.667 3.960 0.002 0.000 0.218 244 G HA3 -0.295 3.667 3.960 0.002 0.000 0.218 244 G C 1.124 175.909 174.900 -0.192 0.000 1.164 244 G CA 0.929 45.854 45.100 -0.292 0.000 0.768 244 G HN 0.378 nan 8.290 nan 0.000 0.560 245 E N -0.765 119.523 120.200 0.146 0.000 2.072 245 E HA -0.128 4.224 4.350 0.002 0.000 0.191 245 E C 2.144 178.822 176.600 0.130 0.000 0.985 245 E CA 0.912 57.426 56.400 0.190 0.000 0.801 245 E CB -0.257 29.600 29.700 0.263 0.000 0.750 245 E HN 0.565 nan 8.360 nan 0.000 0.452 246 Y N 1.674 122.015 120.300 0.068 0.000 2.145 246 Y HA -0.252 4.300 4.550 0.002 0.000 0.286 246 Y C 2.180 178.125 175.900 0.076 0.000 1.145 246 Y CA 1.174 59.309 58.100 0.059 0.000 1.148 246 Y CB -0.360 38.129 38.460 0.048 0.000 0.981 246 Y HN -0.204 nan 8.280 nan 0.000 0.507 247 V N 0.709 120.665 119.914 0.070 0.000 2.233 247 V HA -0.363 3.758 4.120 0.002 0.000 0.247 247 V C 2.507 178.665 176.094 0.107 0.000 1.050 247 V CA 2.295 64.669 62.300 0.123 0.000 1.010 247 V CB -0.925 30.992 31.823 0.158 0.000 0.637 247 V HN 0.462 nan 8.190 nan 0.000 0.444 248 L N -0.186 121.038 121.223 0.002 0.000 2.083 248 L HA -0.205 4.136 4.340 0.002 0.000 0.209 248 L C 2.610 179.491 176.870 0.019 0.000 1.083 248 L CA 2.145 56.989 54.840 0.007 0.000 0.752 248 L CB -0.625 41.409 42.059 -0.042 0.000 0.899 248 L HN 0.504 nan 8.230 nan 0.000 0.433 249 E N -0.014 120.163 120.200 -0.038 0.000 2.047 249 E HA -0.182 4.169 4.350 0.002 0.000 0.191 249 E C 1.981 178.503 176.600 -0.129 0.000 0.987 249 E CA 1.752 58.113 56.400 -0.066 0.000 0.799 249 E CB 0.057 29.716 29.700 -0.068 0.000 0.752 249 E HN 0.316 nan 8.360 nan 0.000 0.449 250 T N 0.279 114.674 114.554 -0.265 0.000 2.708 250 T HA -0.142 4.210 4.350 0.002 0.000 0.266 250 T C 1.365 175.918 174.700 -0.246 0.000 1.037 250 T CA 1.431 63.321 62.100 -0.349 0.000 1.146 250 T CB -0.435 68.065 68.868 -0.613 0.000 0.865 250 T HN 0.179 nan 8.240 nan 0.000 0.435 251 F N 1.445 121.292 119.950 -0.171 0.000 2.365 251 F HA 0.116 4.644 4.527 0.002 0.000 0.300 251 F C 2.202 177.921 175.800 -0.135 0.000 1.090 251 F CA 0.607 58.527 58.000 -0.134 0.000 1.408 251 F CB -0.968 37.974 39.000 -0.097 0.000 1.060 251 F HN 0.360 nan 8.300 nan 0.000 0.534 252 G N 1.214 110.032 108.800 0.030 0.000 2.692 252 G HA2 -0.492 3.469 3.960 0.002 0.000 0.339 252 G HA3 -0.492 3.469 3.960 0.002 0.000 0.339 252 G C 1.350 176.242 174.900 -0.013 0.000 1.226 252 G CA 1.039 46.132 45.100 -0.012 0.000 0.979 252 G HN 0.474 nan 8.290 nan 0.000 0.549 253 E N 0.496 120.672 120.200 -0.040 0.000 2.204 253 E HA -0.091 4.260 4.350 0.002 0.000 0.195 253 E C 1.462 177.997 176.600 -0.109 0.000 0.990 253 E CA 1.309 57.678 56.400 -0.053 0.000 0.821 253 E CB -0.248 29.419 29.700 -0.055 0.000 0.750 253 E HN 0.475 nan 8.360 nan 0.000 0.477 254 N N 0.737 119.348 118.700 -0.148 0.000 2.313 254 N HA 0.151 4.892 4.740 0.002 0.000 0.207 254 N C 1.031 176.471 175.510 -0.117 0.000 1.141 254 N CA 0.618 53.463 53.050 -0.341 0.000 0.830 254 N CB 0.720 39.005 38.487 -0.336 0.000 1.008 254 N HN 0.282 nan 8.380 nan 0.000 0.481 255 A N 0.900 123.714 122.820 -0.011 0.000 1.933 255 A HA -0.158 4.164 4.320 0.002 0.000 0.218 255 A C 2.255 179.853 177.584 0.023 0.000 1.175 255 A CA 1.826 53.873 52.037 0.016 0.000 0.628 255 A CB -0.503 18.515 19.000 0.031 0.000 0.814 255 A HN 0.400 nan 8.150 nan 0.000 0.444 256 S N -0.893 114.867 115.700 0.099 0.000 2.555 256 S HA -0.090 4.382 4.470 0.002 0.000 0.230 256 S C 1.149 175.864 174.600 0.191 0.000 0.978 256 S CA 0.808 59.092 58.200 0.140 0.000 0.934 256 S CB -0.924 62.365 63.200 0.148 0.000 0.766 256 S HN 0.792 nan 8.310 nan 0.000 0.533 257 H N -0.057 118.972 119.070 -0.069 0.000 2.539 257 H HA 0.346 4.903 4.556 0.002 0.000 0.269 257 H C -0.406 174.826 175.328 -0.160 0.000 0.980 257 H CA -0.318 55.674 56.048 -0.093 0.000 1.152 257 H CB 0.451 30.154 29.762 -0.098 0.000 1.407 257 H HN 0.276 nan 8.280 nan 0.000 0.564 258 V N 1.813 121.674 119.914 -0.088 0.000 2.394 258 V HA 0.458 4.580 4.120 0.002 0.000 0.282 258 V C 0.202 176.243 176.094 -0.088 0.000 1.031 258 V CA -0.735 61.435 62.300 -0.216 0.000 0.881 258 V CB 1.292 32.858 31.823 -0.428 0.000 0.982 258 V HN 0.292 nan 8.190 nan 0.000 0.451 259 A N 5.919 128.696 122.820 -0.070 0.000 2.312 259 A HA 0.873 5.194 4.320 0.002 0.000 0.328 259 A C -0.726 176.866 177.584 0.014 0.000 1.158 259 A CA -0.616 51.465 52.037 0.072 0.000 0.821 259 A CB 0.785 19.880 19.000 0.158 0.000 1.170 259 A HN 0.799 nan 8.150 nan 0.000 0.490 260 L N 2.262 123.534 121.223 0.082 0.000 2.280 260 L HA 0.417 4.758 4.340 0.002 0.000 0.287 260 L C -0.759 176.156 176.870 0.075 0.000 1.023 260 L CA -0.633 54.214 54.840 0.011 0.000 0.819 260 L CB 1.332 43.366 42.059 -0.042 0.000 1.212 260 L HN 0.661 nan 8.230 nan 0.000 0.420 261 L N 5.297 126.519 121.223 -0.002 0.000 2.275 261 L HA 0.596 4.937 4.340 0.002 0.000 0.288 261 L C -0.687 176.161 176.870 -0.037 0.000 1.046 261 L CA -0.089 54.720 54.840 -0.052 0.000 0.805 261 L CB 1.564 43.498 42.059 -0.209 0.000 1.193 261 L HN 0.285 nan 8.230 nan 0.000 0.426 262 V N 4.396 124.295 119.914 -0.026 0.000 2.531 262 V HA 0.308 4.430 4.120 0.002 0.000 0.301 262 V C -0.736 175.304 176.094 -0.090 0.000 1.034 262 V CA -0.761 61.501 62.300 -0.064 0.000 0.865 262 V CB 1.683 33.451 31.823 -0.092 0.000 0.995 262 V HN 0.687 nan 8.190 nan 0.000 0.424 263 D N 3.765 124.122 120.400 -0.071 0.000 2.402 263 D HA 0.198 4.839 4.640 0.002 0.000 0.235 263 D C 1.265 177.508 176.300 -0.095 0.000 1.226 263 D CA 0.325 54.292 54.000 -0.054 0.000 0.918 263 D CB 1.566 42.310 40.800 -0.093 0.000 1.043 263 D HN 0.687 nan 8.370 nan 0.000 0.506 264 G N 2.777 111.409 108.800 -0.281 0.000 2.598 264 G HA2 -0.274 3.687 3.960 0.002 0.000 0.215 264 G HA3 -0.274 3.687 3.960 0.002 0.000 0.215 264 G C 1.096 176.034 174.900 0.063 0.000 1.131 264 G CA 0.304 45.188 45.100 -0.360 0.000 0.785 264 G HN 0.541 nan 8.290 nan 0.000 0.539 265 Y N 1.106 121.497 120.300 0.152 0.000 2.177 265 Y HA -0.018 4.533 4.550 0.002 0.000 0.291 265 Y C 2.787 178.747 175.900 0.099 0.000 1.117 265 Y CA 1.750 59.981 58.100 0.218 0.000 1.114 265 Y CB -0.165 38.494 38.460 0.331 0.000 1.017 265 Y HN 0.080 nan 8.280 nan 0.000 0.505 266 V N -1.304 118.677 119.914 0.111 0.000 2.548 266 V HA 0.042 4.163 4.120 0.002 0.000 0.249 266 V C 1.830 177.896 176.094 -0.047 0.000 1.055 266 V CA 1.745 64.051 62.300 0.009 0.000 1.065 266 V CB -1.104 30.748 31.823 0.049 0.000 0.681 266 V HN 0.371 nan 8.190 nan 0.000 0.462 267 A N -0.338 122.455 122.820 -0.045 0.000 2.252 267 A HA 0.612 4.933 4.320 0.002 0.000 0.213 267 A C 1.562 179.108 177.584 -0.064 0.000 1.188 267 A CA 0.912 52.917 52.037 -0.053 0.000 0.863 267 A CB -0.616 18.353 19.000 -0.051 0.000 0.893 267 A HN 1.877 nan 8.150 nan 0.000 0.495 268 G N -1.834 106.924 108.800 -0.071 0.000 2.828 268 G HA2 0.161 4.123 3.960 0.002 0.000 0.463 268 G HA3 0.161 4.123 3.960 0.002 0.000 0.463 268 G C 0.982 175.859 174.900 -0.039 0.000 1.394 268 G CA -0.015 45.053 45.100 -0.053 0.000 0.862 268 G HN 1.420 nan 8.290 nan 0.000 0.540 269 A N -0.418 122.404 122.820 0.002 0.000 1.958 269 A HA 0.131 4.453 4.320 0.002 0.000 0.221 269 A C 2.992 180.566 177.584 -0.016 0.000 1.178 269 A CA 3.747 55.794 52.037 0.017 0.000 0.642 269 A CB -0.920 18.115 19.000 0.059 0.000 0.816 269 A HN 2.513 nan 8.150 nan 0.000 0.453 270 A N -0.630 122.174 122.820 -0.027 0.000 2.015 270 A HA 0.243 4.564 4.320 0.002 0.000 0.219 270 A C 2.413 179.959 177.584 -0.064 0.000 1.163 270 A CA 1.806 53.818 52.037 -0.043 0.000 0.646 270 A CB -0.766 18.209 19.000 -0.042 0.000 0.806 270 A HN 1.013 nan 8.150 nan 0.000 0.448 271 A N 0.303 123.082 122.820 -0.069 0.000 1.873 271 A HA 0.002 4.324 4.320 0.002 0.000 0.215 271 A C 1.991 179.525 177.584 -0.083 0.000 1.186 271 A CA 1.442 53.433 52.037 -0.076 0.000 0.616 271 A CB -0.467 18.483 19.000 -0.082 0.000 0.823 271 A HN 0.365 nan 8.150 nan 0.000 0.442 272 I N 0.458 120.960 120.570 -0.113 0.000 2.091 272 I HA -0.223 3.948 4.170 0.002 0.000 0.239 272 I C 2.542 178.626 176.117 -0.056 0.000 1.061 272 I CA 2.278 63.507 61.300 -0.118 0.000 1.317 272 I CB -2.029 35.874 38.000 -0.162 0.000 1.031 272 I HN 0.259 nan 8.210 nan 0.000 0.401 273 T N 0.559 115.088 114.554 -0.042 0.000 2.833 273 T HA -0.144 4.207 4.350 0.002 0.000 0.269 273 T C 1.863 176.525 174.700 -0.063 0.000 1.054 273 T CA 1.855 63.932 62.100 -0.038 0.000 1.135 273 T CB -0.411 68.440 68.868 -0.028 0.000 0.869 273 T HN 0.386 nan 8.240 nan 0.000 0.466 274 T N 2.062 116.568 114.554 -0.079 0.000 2.652 274 T HA -0.068 4.283 4.350 0.002 0.000 0.267 274 T C 2.438 177.085 174.700 -0.088 0.000 1.039 274 T CA 1.279 63.311 62.100 -0.114 0.000 1.153 274 T CB -0.614 68.177 68.868 -0.128 0.000 0.863 274 T HN 0.459 nan 8.240 nan 0.000 0.428 275 A N 1.921 124.741 122.820 0.001 0.000 1.858 275 A HA -0.124 4.198 4.320 0.002 0.000 0.216 275 A C 2.241 179.875 177.584 0.084 0.000 1.190 275 A CA 2.158 54.284 52.037 0.148 0.000 0.617 275 A CB -0.651 18.438 19.000 0.148 0.000 0.827 275 A HN 0.362 nan 8.150 nan 0.000 0.443 276 R N 0.302 120.815 120.500 0.022 0.000 2.113 276 R HA -0.161 4.181 4.340 0.002 0.000 0.244 276 R C 2.117 178.403 176.300 -0.023 0.000 1.142 276 R CA 2.376 58.477 56.100 0.002 0.000 0.953 276 R CB -0.507 29.786 30.300 -0.012 0.000 0.860 276 R HN 0.590 nan 8.270 nan 0.000 0.438 277 R N -1.126 119.335 120.500 -0.066 0.000 2.161 277 R HA 0.058 4.399 4.340 0.002 0.000 0.213 277 R C 2.227 178.431 176.300 -0.160 0.000 1.055 277 R CA 1.081 57.126 56.100 -0.091 0.000 0.996 277 R CB -0.152 30.095 30.300 -0.088 0.000 0.901 277 R HN 0.090 nan 8.270 nan 0.000 0.456 278 R N 0.455 120.787 120.500 -0.279 0.000 2.173 278 R HA 0.067 4.408 4.340 0.002 0.000 0.208 278 R C -0.174 175.727 176.300 -0.666 0.000 1.035 278 R CA 0.995 56.759 56.100 -0.561 0.000 1.004 278 R CB 0.352 30.127 30.300 -0.876 0.000 0.917 278 R HN 0.045 nan 8.270 nan 0.000 0.462 279 F N 1.251 121.199 119.950 -0.004 0.000 2.622 279 F HA 0.400 4.929 4.527 0.002 0.000 0.338 279 F C -1.693 174.109 175.800 0.003 0.000 1.334 279 F CA -1.883 56.122 58.000 0.009 0.000 1.179 279 F CB 2.113 41.123 39.000 0.016 0.000 1.471 279 F HN -0.002 nan 8.300 nan 0.000 0.576 280 P HA -0.022 nan 4.420 nan 0.000 0.241 280 P C 0.309 177.650 177.300 0.069 0.000 1.191 280 P CA 0.903 64.040 63.100 0.061 0.000 0.771 280 P CB 0.449 32.160 31.700 0.018 0.000 0.929 281 D N -0.354 120.107 120.400 0.101 0.000 2.339 281 D HA 0.081 4.722 4.640 0.002 0.000 0.217 281 D C -0.011 176.347 176.300 0.097 0.000 1.050 281 D CA 0.359 54.410 54.000 0.085 0.000 0.856 281 D CB -0.017 40.833 40.800 0.083 0.000 0.922 281 D HN 0.247 nan 8.370 nan 0.000 0.518 282 N N -0.176 118.595 118.700 0.118 0.000 2.314 282 N HA 0.246 4.987 4.740 0.002 0.000 0.304 282 N C -0.889 174.713 175.510 0.152 0.000 1.073 282 N CA -0.676 52.446 53.050 0.120 0.000 0.822 282 N CB 1.758 40.290 38.487 0.075 0.000 1.280 282 N HN -0.117 nan 8.380 nan 0.000 0.489 283 F N 2.225 122.175 119.950 0.001 0.000 2.608 283 F HA 0.108 4.636 4.527 0.002 0.000 0.380 283 F C -0.017 175.803 175.800 0.032 0.000 1.083 283 F CA -0.079 57.919 58.000 -0.005 0.000 1.266 283 F CB 0.416 39.402 39.000 -0.023 0.000 1.076 283 F HN 0.272 nan 8.300 nan 0.000 0.574 284 L N 8.388 129.539 121.223 -0.120 0.000 2.264 284 L HA 0.246 4.587 4.340 0.002 0.000 0.287 284 L C -0.839 176.003 176.870 -0.046 0.000 1.039 284 L CA -0.553 54.274 54.840 -0.022 0.000 0.829 284 L CB 0.183 42.221 42.059 -0.036 0.000 1.211 284 L HN 0.715 nan 8.230 nan 0.000 0.427 285 H N 4.939 124.089 119.070 0.134 0.000 2.761 285 H HA 0.099 4.656 4.556 0.002 0.000 0.284 285 H C -1.283 174.164 175.328 0.197 0.000 1.105 285 H CA -0.660 55.541 56.048 0.256 0.000 1.352 285 H CB 0.607 30.589 29.762 0.367 0.000 1.423 285 H HN 0.576 nan 8.280 nan 0.000 0.464 286 Y N 6.381 126.855 120.300 0.290 0.000 2.535 286 Y HA 0.114 4.665 4.550 0.002 0.000 0.349 286 Y C -0.732 175.323 175.900 0.258 0.000 0.992 286 Y CA -0.730 57.475 58.100 0.174 0.000 1.248 286 Y CB -0.446 38.039 38.460 0.042 0.000 1.124 286 Y HN 0.684 nan 8.280 nan 0.000 0.520 287 H N 5.508 124.822 119.070 0.407 0.000 2.548 287 H HA 0.342 4.899 4.556 0.002 0.000 0.331 287 H C 0.546 176.104 175.328 0.384 0.000 1.093 287 H CA -0.516 55.694 56.048 0.271 0.000 1.367 287 H CB 0.906 30.695 29.762 0.045 0.000 1.455 287 H HN 0.739 nan 8.280 nan 0.000 0.519 288 R N 3.265 124.145 120.500 0.633 0.000 2.334 288 R HA 0.153 4.495 4.340 0.002 0.000 0.220 288 R C 0.280 176.785 176.300 0.341 0.000 0.917 288 R CA 0.115 56.410 56.100 0.325 0.000 1.073 288 R CB 0.261 30.462 30.300 -0.165 0.000 1.056 288 R HN 0.611 nan 8.270 nan 0.000 0.506 289 A N 0.991 123.857 122.820 0.076 0.000 2.602 289 A HA 0.043 4.364 4.320 0.002 0.000 0.257 289 A C 1.366 179.035 177.584 0.143 0.000 0.973 289 A CA 1.199 53.255 52.037 0.032 0.000 0.862 289 A CB -0.547 18.341 19.000 -0.187 0.000 0.855 289 A HN 0.640 nan 8.150 nan 0.000 0.492 290 G N 2.347 111.172 108.800 0.042 0.000 2.212 290 G HA2 -0.351 3.611 3.960 0.002 0.000 0.267 290 G HA3 -0.351 3.611 3.960 0.002 0.000 0.267 290 G C 0.390 175.058 174.900 -0.387 0.000 1.002 290 G CA 1.654 46.709 45.100 -0.074 0.000 0.729 290 G HN 2.360 nan 8.290 nan 0.000 0.517 291 H N -1.744 116.843 119.070 -0.806 0.000 2.556 291 H HA 0.409 4.966 4.556 0.002 0.000 0.273 291 H C 2.057 177.013 175.328 -0.620 0.000 1.030 291 H CA 0.934 55.999 56.048 -1.639 0.000 1.156 291 H CB -0.191 28.935 29.762 -1.061 0.000 1.326 291 H HN 0.268 nan 8.280 nan 0.000 0.609 292 G N 0.831 109.063 108.800 -0.948 0.000 2.404 292 G HA2 -0.270 3.691 3.960 0.002 0.000 0.215 292 G HA3 -0.270 3.691 3.960 0.002 0.000 0.215 292 G C 1.929 176.632 174.900 -0.327 0.000 1.174 292 G CA 0.722 45.450 45.100 -0.621 0.000 0.780 292 G HN 0.601 nan 8.290 nan 0.000 0.537 293 A N 0.085 122.772 122.820 -0.222 0.000 1.997 293 A HA 0.000 4.322 4.320 0.002 0.000 0.221 293 A C 2.554 180.076 177.584 -0.104 0.000 1.172 293 A CA 3.082 55.060 52.037 -0.098 0.000 0.645 293 A CB -0.521 18.478 19.000 -0.002 0.000 0.813 293 A HN 0.971 nan 8.150 nan 0.000 0.454 294 V N -3.642 116.173 119.914 -0.165 0.000 2.743 294 V HA -0.011 4.110 4.120 0.002 0.000 0.237 294 V C 2.338 178.301 176.094 -0.218 0.000 1.113 294 V CA 1.564 63.751 62.300 -0.188 0.000 1.141 294 V CB -1.266 30.398 31.823 -0.266 0.000 0.873 294 V HN 0.542 nan 8.190 nan 0.000 0.486 295 T N -0.990 113.428 114.554 -0.227 0.000 2.962 295 T HA -0.062 4.289 4.350 0.002 0.000 0.270 295 T C 1.300 175.956 174.700 -0.074 0.000 1.088 295 T CA 1.206 63.247 62.100 -0.098 0.000 1.127 295 T CB -0.663 68.284 68.868 0.131 0.000 0.883 295 T HN 0.474 nan 8.240 nan 0.000 0.493 296 S N 3.071 118.698 115.700 -0.122 0.000 2.563 296 S HA 0.107 4.579 4.470 0.002 0.000 0.294 296 S C -1.495 173.069 174.600 -0.060 0.000 1.279 296 S CA -1.133 57.011 58.200 -0.093 0.000 1.069 296 S CB 0.779 63.911 63.200 -0.114 0.000 0.828 296 S HN 0.236 nan 8.310 nan 0.000 0.497 297 P HA -0.030 nan 4.420 nan 0.000 0.230 297 P C 0.801 178.082 177.300 -0.032 0.000 1.158 297 P CA 0.633 63.717 63.100 -0.027 0.000 0.769 297 P CB 0.093 31.784 31.700 -0.014 0.000 0.807 298 Q N -0.985 118.791 119.800 -0.040 0.000 2.435 298 Q HA 0.049 4.390 4.340 0.002 0.000 0.207 298 Q C 0.785 176.754 176.000 -0.052 0.000 0.956 298 Q CA 0.553 56.331 55.803 -0.040 0.000 0.917 298 Q CB -0.230 28.488 28.738 -0.033 0.000 0.997 298 Q HN 0.151 nan 8.270 nan 0.000 0.497 299 S N 0.841 116.509 115.700 -0.054 0.000 2.499 299 S HA 0.176 4.647 4.470 0.002 0.000 0.279 299 S C 0.656 175.218 174.600 -0.064 0.000 1.219 299 S CA -0.551 57.616 58.200 -0.054 0.000 1.062 299 S CB 0.737 63.906 63.200 -0.052 0.000 0.978 299 S HN 0.086 nan 8.310 nan 0.000 0.489 300 K N 3.486 123.827 120.400 -0.097 0.000 2.358 300 K HA 0.192 4.514 4.320 0.002 0.000 0.197 300 K C 0.154 176.760 176.600 0.010 0.000 1.025 300 K CA 0.102 56.279 56.287 -0.185 0.000 1.104 300 K CB 0.431 32.601 32.500 -0.550 0.000 0.855 300 K HN 0.553 nan 8.250 nan 0.000 0.531 301 R N -0.228 120.308 120.500 0.060 0.000 2.888 301 R HA 0.576 4.917 4.340 0.002 0.000 0.266 301 R C 0.304 176.664 176.300 0.100 0.000 1.020 301 R CA -0.444 55.733 56.100 0.129 0.000 0.963 301 R CB 1.650 32.019 30.300 0.115 0.000 1.197 301 R HN 0.087 nan 8.270 nan 0.000 0.481 302 G N 0.526 109.422 108.800 0.159 0.000 2.603 302 G HA2 -0.245 3.716 3.960 0.002 0.000 0.245 302 G HA3 -0.245 3.716 3.960 0.002 0.000 0.245 302 G C -1.271 173.783 174.900 0.257 0.000 1.195 302 G CA 0.113 45.274 45.100 0.103 0.000 0.953 302 G HN 0.792 nan 8.290 nan 0.000 0.566 303 Y N -1.460 118.942 120.300 0.170 0.000 2.670 303 Y HA 0.749 5.300 4.550 0.002 0.000 0.334 303 Y C 0.431 176.408 175.900 0.129 0.000 1.185 303 Y CA -0.375 57.837 58.100 0.188 0.000 1.053 303 Y CB 0.447 39.040 38.460 0.222 0.000 1.298 303 Y HN 1.248 nan 8.280 nan 0.000 0.459 304 T N -1.547 113.168 114.554 0.269 0.000 2.754 304 T HA 0.528 4.879 4.350 0.002 0.000 0.286 304 T C 1.215 176.085 174.700 0.283 0.000 0.997 304 T CA -0.073 62.114 62.100 0.146 0.000 0.982 304 T CB 1.278 70.137 68.868 -0.014 0.000 1.027 304 T HN 1.162 nan 8.240 nan 0.000 0.529 305 A N 0.486 123.425 122.820 0.199 0.000 1.930 305 A HA 0.067 4.388 4.320 0.002 0.000 0.217 305 A C 1.926 179.616 177.584 0.177 0.000 1.175 305 A CA 1.324 53.475 52.037 0.190 0.000 0.627 305 A CB -1.267 17.789 19.000 0.094 0.000 0.815 305 A HN 0.889 nan 8.150 nan 0.000 0.443 306 F N 0.940 120.935 119.950 0.075 0.000 2.043 306 F HA -0.238 4.291 4.527 0.003 0.000 0.297 306 F C 2.241 178.119 175.800 0.131 0.000 1.121 306 F CA 2.388 60.425 58.000 0.063 0.000 1.199 306 F CB -0.458 38.570 39.000 0.048 0.000 0.968 306 F HN 0.037 nan 8.300 nan 0.000 0.478 307 V N 0.076 120.200 119.914 0.351 0.000 2.332 307 V HA -0.357 3.764 4.120 0.002 0.000 0.248 307 V C 2.403 178.663 176.094 0.277 0.000 1.055 307 V CA 2.350 64.879 62.300 0.383 0.000 1.038 307 V CB -1.126 31.031 31.823 0.557 0.000 0.651 307 V HN 0.511 nan 8.190 nan 0.000 0.450 308 H N -0.158 119.040 119.070 0.212 0.000 2.319 308 H HA -0.199 4.358 4.556 0.002 0.000 0.299 308 H C 2.299 177.573 175.328 -0.091 0.000 1.092 308 H CA 2.201 58.328 56.048 0.133 0.000 1.302 308 H CB -0.725 29.194 29.762 0.261 0.000 1.373 308 H HN 0.442 nan 8.280 nan 0.000 0.497 309 C N 0.522 119.710 119.300 -0.187 0.000 2.446 309 C HA -0.041 4.420 4.460 0.002 0.000 0.277 309 C C 2.800 177.605 174.990 -0.309 0.000 1.275 309 C CA 1.047 59.850 59.018 -0.359 0.000 1.727 309 C CB -0.662 26.870 27.740 -0.346 0.000 2.010 309 C HN 0.604 nan 8.230 nan 0.000 0.486 310 K N 0.392 120.588 120.400 -0.341 0.000 2.063 310 K HA -0.160 4.161 4.320 0.002 0.000 0.208 310 K C 2.072 178.643 176.600 -0.049 0.000 1.048 310 K CA 1.587 57.720 56.287 -0.256 0.000 0.928 310 K CB -0.227 31.960 32.500 -0.522 0.000 0.713 310 K HN 0.450 nan 8.250 nan 0.000 0.442 311 M N -0.006 119.612 119.600 0.030 0.000 2.117 311 M HA -0.165 4.317 4.480 0.002 0.000 0.262 311 M C 2.314 178.564 176.300 -0.084 0.000 1.065 311 M CA 1.591 56.868 55.300 -0.038 0.000 1.114 311 M CB -0.313 32.256 32.600 -0.052 0.000 1.361 311 M HN 0.282 nan 8.290 nan 0.000 0.408 312 A N 0.346 123.096 122.820 -0.115 0.000 1.948 312 A HA -0.238 4.083 4.320 0.002 0.000 0.220 312 A C 2.132 179.645 177.584 -0.118 0.000 1.177 312 A CA 2.074 54.034 52.037 -0.129 0.000 0.636 312 A CB -0.793 17.973 19.000 -0.390 0.000 0.815 312 A HN 0.489 nan 8.150 nan 0.000 0.449 313 R N -0.414 119.979 120.500 -0.179 0.000 2.070 313 R HA -0.071 4.270 4.340 0.002 0.000 0.233 313 R C 2.021 178.243 176.300 -0.130 0.000 1.137 313 R CA 1.689 57.658 56.100 -0.218 0.000 0.945 313 R CB -0.442 29.617 30.300 -0.402 0.000 0.845 313 R HN 0.516 nan 8.270 nan 0.000 0.430 314 L N 0.568 121.721 121.223 -0.117 0.000 2.079 314 L HA -0.216 4.126 4.340 0.002 0.000 0.210 314 L C 2.592 179.405 176.870 -0.096 0.000 1.081 314 L CA 1.496 56.191 54.840 -0.241 0.000 0.752 314 L CB -0.425 41.181 42.059 -0.755 0.000 0.896 314 L HN 0.345 nan 8.230 nan 0.000 0.433 315 Q N -0.272 119.497 119.800 -0.052 0.000 2.167 315 Q HA -0.076 4.266 4.340 0.002 0.000 0.202 315 Q C 1.450 177.469 176.000 0.031 0.000 0.970 315 Q CA 1.049 56.879 55.803 0.045 0.000 0.855 315 Q CB 0.016 28.808 28.738 0.091 0.000 0.911 315 Q HN 0.664 nan 8.270 nan 0.000 0.438 316 G N -0.288 108.503 108.800 -0.015 0.000 2.148 316 G HA2 -0.138 3.823 3.960 0.002 0.000 0.157 316 G HA3 -0.138 3.823 3.960 0.002 0.000 0.157 316 G C -0.004 174.855 174.900 -0.069 0.000 1.012 316 G CA -0.254 44.821 45.100 -0.042 0.000 0.677 316 G HN 0.488 nan 8.290 nan 0.000 0.506 317 A N 0.230 123.022 122.820 -0.047 0.000 2.462 317 A HA 0.739 5.060 4.320 0.002 0.000 0.243 317 A C 1.512 178.943 177.584 -0.255 0.000 1.076 317 A CA 1.169 53.169 52.037 -0.062 0.000 0.773 317 A CB 0.606 19.641 19.000 0.058 0.000 1.010 317 A HN 0.829 nan 8.150 nan 0.000 0.493 318 S N 0.578 116.002 115.700 -0.460 0.000 2.425 318 S HA 0.300 4.772 4.470 0.002 0.000 0.225 318 S C 0.927 175.029 174.600 -0.831 0.000 1.024 318 S CA 0.994 58.699 58.200 -0.826 0.000 0.951 318 S CB 0.058 62.368 63.200 -1.483 0.000 0.796 318 S HN 1.335 nan 8.310 nan 0.000 0.498 319 G N 0.078 108.503 108.800 -0.626 0.000 2.720 319 G HA2 0.662 4.623 3.960 0.002 0.000 0.295 319 G HA3 0.662 4.623 3.960 0.002 0.000 0.295 319 G C -1.832 173.016 174.900 -0.086 0.000 1.437 319 G CA -0.556 44.415 45.100 -0.215 0.000 0.886 319 G HN 0.219 nan 8.290 nan 0.000 0.509 320 I N -0.041 120.476 120.570 -0.088 0.000 2.802 320 I HA 0.469 4.640 4.170 0.002 0.000 0.298 320 I C -0.754 175.355 176.117 -0.014 0.000 1.176 320 I CA -1.171 60.094 61.300 -0.059 0.000 1.025 320 I CB 2.324 40.142 38.000 -0.303 0.000 1.243 320 I HN 0.705 nan 8.210 nan 0.000 0.424 321 H N 4.630 123.663 119.070 -0.062 0.000 3.046 321 H HA 0.132 4.689 4.556 0.002 0.000 0.303 321 H C 0.550 175.800 175.328 -0.130 0.000 1.002 321 H CA 1.065 57.069 56.048 -0.073 0.000 1.460 321 H CB 0.842 30.593 29.762 -0.019 0.000 1.493 321 H HN 0.674 nan 8.280 nan 0.000 0.559 322 T N 1.247 115.758 114.554 -0.072 0.000 2.959 322 T HA 0.354 4.705 4.350 0.002 0.000 0.254 322 T C 0.847 175.371 174.700 -0.295 0.000 1.003 322 T CA 0.340 62.282 62.100 -0.265 0.000 0.950 322 T CB -0.255 68.519 68.868 -0.158 0.000 1.090 322 T HN 0.998 nan 8.240 nan 0.000 0.503 323 G N 1.734 110.424 108.800 -0.183 0.000 2.716 323 G HA2 -0.000 3.961 3.960 0.002 0.000 0.686 323 G HA3 -0.000 3.961 3.960 0.002 0.000 0.686 323 G C -0.215 174.695 174.900 0.018 0.000 1.337 323 G CA -0.551 44.552 45.100 0.006 0.000 0.829 323 G HN 0.839 nan 8.290 nan 0.000 0.599 335 S N 1.373 117.067 115.700 -0.010 0.000 2.692 335 S HA 0.040 4.511 4.470 0.002 0.000 0.857 335 S C -0.146 174.455 174.600 0.001 0.000 0.784 335 S CA 0.040 58.237 58.200 -0.005 0.000 1.577 335 S CB -0.998 62.202 63.200 -0.001 0.000 1.136 335 S HN 0.789 nan 8.310 nan 0.000 0.267 336 D N 2.463 122.850 120.400 -0.022 0.000 2.218 336 D HA -0.143 4.498 4.640 0.002 0.000 0.204 336 D C 1.830 178.048 176.300 -0.137 0.000 0.976 336 D CA 0.811 54.784 54.000 -0.045 0.000 0.853 336 D CB 0.038 40.815 40.800 -0.037 0.000 0.939 336 D HN 0.513 nan 8.370 nan 0.000 0.481 337 R N 0.701 121.090 120.500 -0.184 0.000 2.096 337 R HA -0.058 4.284 4.340 0.002 0.000 0.235 337 R C 2.312 178.232 176.300 -0.633 0.000 1.127 337 R CA 1.204 57.018 56.100 -0.477 0.000 0.968 337 R CB -0.080 30.047 30.300 -0.289 0.000 0.861 337 R HN 0.140 nan 8.270 nan 0.000 0.440 338 A N 0.635 123.400 122.820 -0.091 0.000 1.930 338 A HA -0.101 4.220 4.320 0.002 0.000 0.217 338 A C 2.032 179.739 177.584 0.205 0.000 1.175 338 A CA 0.996 53.140 52.037 0.179 0.000 0.627 338 A CB -0.319 18.771 19.000 0.149 0.000 0.815 338 A HN 0.240 nan 8.150 nan 0.000 0.443 339 I N -0.262 120.371 120.570 0.105 0.000 2.163 339 I HA -0.263 3.908 4.170 0.002 0.000 0.240 339 I C 3.028 179.091 176.117 -0.090 0.000 1.081 339 I CA 1.022 62.350 61.300 0.047 0.000 1.353 339 I CB -0.475 37.517 38.000 -0.013 0.000 1.054 339 I HN 0.348 nan 8.210 nan 0.000 0.407 340 A N 0.630 123.327 122.820 -0.205 0.000 1.903 340 A HA -0.272 4.049 4.320 0.002 0.000 0.219 340 A C 2.222 179.709 177.584 -0.160 0.000 1.191 340 A CA 1.828 53.714 52.037 -0.253 0.000 0.638 340 A CB -1.344 17.450 19.000 -0.344 0.000 0.823 340 A HN 0.496 nan 8.150 nan 0.000 0.451 341 Y N -1.823 118.473 120.300 -0.007 0.000 2.181 341 Y HA -0.226 4.325 4.550 0.002 0.000 0.288 341 Y C 2.579 178.477 175.900 -0.004 0.000 1.146 341 Y CA 1.351 59.453 58.100 0.003 0.000 1.164 341 Y CB -0.345 38.137 38.460 0.038 0.000 0.982 341 Y HN 0.394 nan 8.280 nan 0.000 0.515 342 M N 0.190 119.908 119.600 0.197 0.000 2.229 342 M HA -0.136 4.345 4.480 0.002 0.000 0.264 342 M C 1.581 177.795 176.300 -0.142 0.000 1.063 342 M CA 1.680 57.073 55.300 0.156 0.000 1.114 342 M CB -0.469 32.282 32.600 0.251 0.000 1.387 342 M HN 0.238 nan 8.290 nan 0.000 0.420 343 L N -1.172 119.920 121.223 -0.219 0.000 2.209 343 L HA -0.042 4.299 4.340 0.002 0.000 0.207 343 L C 2.132 178.758 176.870 -0.406 0.000 1.094 343 L CA 1.535 56.148 54.840 -0.379 0.000 0.790 343 L CB -0.817 41.066 42.059 -0.294 0.000 0.932 343 L HN 0.504 nan 8.230 nan 0.000 0.447 344 T N -4.638 109.773 114.554 -0.238 0.000 3.023 344 T HA 0.088 4.439 4.350 0.002 0.000 0.249 344 T C 0.965 175.577 174.700 -0.145 0.000 1.050 344 T CA -0.246 61.746 62.100 -0.180 0.000 1.088 344 T CB 0.163 68.990 68.868 -0.067 0.000 0.946 344 T HN 0.140 nan 8.240 nan 0.000 0.480 345 Q N 0.952 120.700 119.800 -0.087 0.000 2.317 345 Q HA 0.313 4.654 4.340 0.002 0.000 0.229 345 Q C 0.290 176.271 176.000 -0.032 0.000 0.984 345 Q CA -0.258 55.535 55.803 -0.017 0.000 0.911 345 Q CB 1.130 29.908 28.738 0.067 0.000 1.217 345 Q HN 0.152 nan 8.270 nan 0.000 0.501 346 D N -0.095 120.346 120.400 0.068 0.000 2.347 346 D HA -0.040 4.602 4.640 0.002 0.000 0.213 346 D C -0.623 175.862 176.300 0.308 0.000 0.985 346 D CA 0.613 54.714 54.000 0.167 0.000 0.879 346 D CB 0.545 41.416 40.800 0.118 0.000 0.919 346 D HN 0.276 nan 8.370 nan 0.000 0.526 347 E N -0.547 119.804 120.200 0.251 0.000 2.313 347 E HA 0.659 5.010 4.350 0.002 0.000 0.280 347 E C -1.715 175.008 176.600 0.204 0.000 0.898 347 E CA -0.610 55.925 56.400 0.225 0.000 0.803 347 E CB 1.491 31.268 29.700 0.129 0.000 1.286 347 E HN 0.035 nan 8.360 nan 0.000 0.401 348 A N 3.292 126.268 122.820 0.260 0.000 2.539 348 A HA 0.737 5.059 4.320 0.002 0.000 0.296 348 A C -1.336 176.373 177.584 0.209 0.000 1.073 348 A CA -0.767 51.411 52.037 0.236 0.000 0.700 348 A CB 1.835 21.029 19.000 0.325 0.000 1.296 348 A HN 0.382 nan 8.150 nan 0.000 0.405 349 Q N 0.456 120.356 119.800 0.166 0.000 2.314 349 Q HA 0.590 4.932 4.340 0.002 0.000 0.259 349 Q C 0.138 176.210 176.000 0.120 0.000 0.951 349 Q CA 0.415 56.286 55.803 0.114 0.000 0.909 349 Q CB 1.388 30.151 28.738 0.042 0.000 1.236 349 Q HN 1.080 nan 8.270 nan 0.000 0.444 350 G N 3.151 112.002 108.800 0.085 0.000 2.601 350 G HA2 0.428 4.389 3.960 0.002 0.000 0.317 350 G HA3 0.428 4.389 3.960 0.002 0.000 0.317 350 G C -1.815 172.904 174.900 -0.301 0.000 1.246 350 G CA -1.452 43.569 45.100 -0.130 0.000 1.012 350 G HN 0.595 nan 8.290 nan 0.000 0.494 351 P HA -0.073 nan 4.420 nan 0.000 0.217 351 P C 0.509 177.345 177.300 -0.773 0.000 1.148 351 P CA 1.472 64.213 63.100 -0.598 0.000 0.828 351 P CB 0.078 31.435 31.700 -0.572 0.000 0.783 352 F N -4.903 114.909 119.950 -0.230 0.000 2.815 352 F HA 0.263 4.791 4.527 0.001 0.000 0.328 352 F C 0.669 176.177 175.800 -0.487 0.000 0.982 352 F CA -0.201 57.560 58.000 -0.397 0.000 1.154 352 F CB 0.294 38.909 39.000 -0.642 0.000 0.980 352 F HN -0.275 nan 8.300 nan 0.000 0.603 353 Y N 0.194 120.618 120.300 0.206 0.000 2.499 353 Y HA 0.523 5.075 4.550 0.003 0.000 0.347 353 Y C 0.125 176.095 175.900 0.118 0.000 0.987 353 Y CA -1.449 56.746 58.100 0.159 0.000 1.044 353 Y CB 1.390 39.993 38.460 0.239 0.000 1.245 353 Y HN -0.308 nan 8.280 nan 0.000 0.461 354 R N 2.269 122.914 120.500 0.242 0.000 2.297 354 R HA 0.390 4.732 4.340 0.002 0.000 0.308 354 R C -1.157 175.276 176.300 0.222 0.000 1.029 354 R CA -0.550 55.653 56.100 0.172 0.000 0.929 354 R CB 0.949 31.307 30.300 0.096 0.000 1.046 354 R HN 0.761 nan 8.270 nan 0.000 0.461 355 Q N 2.321 122.219 119.800 0.164 0.000 2.340 355 Q HA 0.329 4.670 4.340 0.002 0.000 0.268 355 Q C -1.465 174.484 176.000 -0.084 0.000 1.031 355 Q CA -0.508 55.299 55.803 0.007 0.000 0.804 355 Q CB 2.173 30.765 28.738 -0.243 0.000 1.286 355 Q HN 0.688 nan 8.270 nan 0.000 0.448 356 S N 3.004 118.637 115.700 -0.112 0.000 2.585 356 S HA 0.359 4.830 4.470 0.002 0.000 0.277 356 S C -0.501 173.952 174.600 -0.244 0.000 1.241 356 S CA -0.564 57.613 58.200 -0.039 0.000 1.041 356 S CB 0.555 63.770 63.200 0.025 0.000 0.987 356 S HN 0.829 nan 8.310 nan 0.000 0.512 357 W N 0.501 121.793 121.300 -0.014 0.000 3.008 357 W HA 0.373 5.034 4.660 0.002 0.000 0.355 357 W C 1.472 177.971 176.519 -0.033 0.000 1.095 357 W CA -0.393 56.924 57.345 -0.046 0.000 1.738 357 W CB -0.113 29.314 29.460 -0.056 0.000 1.091 357 W HN 1.018 nan 8.180 nan 0.000 0.574 358 G N 1.298 110.188 108.800 0.150 0.000 2.422 358 G HA2 -0.051 3.910 3.960 0.002 0.000 0.301 358 G HA3 -0.051 3.910 3.960 0.002 0.000 0.301 358 G C 1.159 176.118 174.900 0.099 0.000 0.981 358 G CA 0.726 45.885 45.100 0.098 0.000 0.994 358 G HN 1.111 nan 8.290 nan 0.000 0.514 359 G N -1.568 107.301 108.800 0.115 0.000 2.157 359 G HA2 -0.217 3.744 3.960 0.002 0.000 0.248 359 G HA3 -0.217 3.744 3.960 0.002 0.000 0.248 359 G C 0.484 175.423 174.900 0.066 0.000 0.979 359 G CA 0.876 46.021 45.100 0.075 0.000 0.650 359 G HN 1.468 nan 8.290 nan 0.000 0.529 360 M N 1.134 120.801 119.600 0.111 0.000 2.228 360 M HA 0.409 4.890 4.480 0.002 0.000 0.351 360 M C 0.912 177.190 176.300 -0.037 0.000 1.233 360 M CA -0.040 55.300 55.300 0.066 0.000 1.129 360 M CB 0.287 32.984 32.600 0.162 0.000 1.604 360 M HN 0.168 nan 8.290 nan 0.000 0.457 361 K N 2.907 123.270 120.400 -0.063 0.000 2.440 361 K HA 0.187 4.509 4.320 0.002 0.000 0.270 361 K C -0.056 176.418 176.600 -0.210 0.000 0.980 361 K CA -0.143 56.078 56.287 -0.111 0.000 0.953 361 K CB 0.333 32.774 32.500 -0.098 0.000 0.925 361 K HN 0.788 nan 8.250 nan 0.000 0.497 362 A N 1.476 124.168 122.820 -0.214 0.000 2.406 362 A HA 0.094 4.415 4.320 0.002 0.000 0.243 362 A C -0.323 177.088 177.584 -0.287 0.000 1.082 362 A CA -0.435 51.430 52.037 -0.286 0.000 0.786 362 A CB 0.491 19.370 19.000 -0.202 0.000 1.029 362 A HN 0.828 nan 8.150 nan 0.000 0.495 363 C N 1.630 120.733 119.300 -0.327 0.000 2.281 363 C HA 0.621 5.082 4.460 0.002 0.000 0.323 363 C C 0.505 175.344 174.990 -0.252 0.000 1.270 363 C CA -0.338 58.497 59.018 -0.305 0.000 1.559 363 C CB -0.672 26.874 27.740 -0.324 0.000 2.239 363 C HN 0.842 nan 8.230 nan 0.000 0.488 364 T N 9.180 123.604 114.554 -0.216 0.000 2.834 364 T HA 0.253 4.605 4.350 0.002 0.000 0.298 364 T C -2.452 172.165 174.700 -0.138 0.000 0.966 364 T CA -0.142 61.864 62.100 -0.157 0.000 1.141 364 T CB 0.665 69.474 68.868 -0.098 0.000 0.905 364 T HN 0.597 nan 8.240 nan 0.000 0.535 365 P HA 0.263 nan 4.420 nan 0.000 0.271 365 P C -0.566 176.675 177.300 -0.098 0.000 1.216 365 P CA -0.154 62.885 63.100 -0.103 0.000 0.771 365 P CB 0.362 32.016 31.700 -0.076 0.000 0.864 366 I N 4.288 124.813 120.570 -0.075 0.000 2.382 366 I HA 0.343 4.514 4.170 0.002 0.000 0.286 366 I C 0.040 176.159 176.117 0.003 0.000 1.002 366 I CA -0.712 60.523 61.300 -0.108 0.000 1.135 366 I CB 0.979 38.888 38.000 -0.151 0.000 1.288 366 I HN 0.064 nan 8.210 nan 0.000 0.448 367 I N 4.696 125.220 120.570 -0.077 0.000 2.607 367 I HA 0.532 4.704 4.170 0.002 0.000 0.305 367 I C 0.410 176.428 176.117 -0.165 0.000 0.995 367 I CA -0.353 60.912 61.300 -0.060 0.000 1.148 367 I CB 1.727 39.629 38.000 -0.165 0.000 1.323 367 I HN 0.606 nan 8.210 nan 0.000 0.461 368 S N 1.787 117.419 115.700 -0.113 0.000 2.740 368 S HA 0.978 5.449 4.470 0.002 0.000 0.300 368 S C -0.017 174.487 174.600 -0.159 0.000 1.147 368 S CA 0.085 58.168 58.200 -0.195 0.000 0.871 368 S CB 2.254 65.251 63.200 -0.338 0.000 1.173 368 S HN 1.501 nan 8.310 nan 0.000 0.510 369 G N -0.146 108.553 108.800 -0.168 0.000 2.709 369 G HA2 0.412 4.374 3.960 0.002 0.000 0.228 369 G HA3 0.412 4.374 3.960 0.002 0.000 0.228 369 G C 0.163 174.921 174.900 -0.237 0.000 1.215 369 G CA -0.180 44.821 45.100 -0.165 0.000 1.003 369 G HN 2.511 nan 8.290 nan 0.000 0.584 370 G N -1.530 107.114 108.800 -0.260 0.000 2.443 370 G HA2 0.635 4.596 3.960 0.002 0.000 0.303 370 G HA3 0.635 4.596 3.960 0.002 0.000 0.303 370 G C -1.191 173.527 174.900 -0.303 0.000 1.613 370 G CA 0.358 45.267 45.100 -0.319 0.000 0.879 370 G HN 1.096 nan 8.290 nan 0.000 0.632 371 M N 1.712 121.109 119.600 -0.338 0.000 2.378 371 M HA 0.275 4.756 4.480 0.002 0.000 0.289 371 M C -0.127 175.967 176.300 -0.345 0.000 1.136 371 M CA -0.937 54.162 55.300 -0.334 0.000 0.917 371 M CB 2.295 34.695 32.600 -0.334 0.000 1.669 371 M HN 0.872 nan 8.290 nan 0.000 0.461 372 N N 2.143 120.587 118.700 -0.427 0.000 2.263 372 N HA 0.242 4.983 4.740 0.002 0.000 0.239 372 N C 0.776 176.141 175.510 -0.241 0.000 1.317 372 N CA 0.353 53.143 53.050 -0.434 0.000 0.909 372 N CB 0.325 38.223 38.487 -0.983 0.000 1.171 372 N HN 0.671 nan 8.380 nan 0.000 0.492 373 A N -0.301 122.458 122.820 -0.103 0.000 1.972 373 A HA -0.080 4.241 4.320 0.002 0.000 0.219 373 A C 2.146 179.678 177.584 -0.087 0.000 1.169 373 A CA 1.074 53.093 52.037 -0.030 0.000 0.635 373 A CB -0.978 18.070 19.000 0.081 0.000 0.810 373 A HN 0.652 nan 8.150 nan 0.000 0.446 374 L N -1.499 119.611 121.223 -0.189 0.000 2.093 374 L HA -0.136 4.205 4.340 0.002 0.000 0.208 374 L C 2.795 179.628 176.870 -0.062 0.000 1.085 374 L CA 1.233 55.969 54.840 -0.172 0.000 0.755 374 L CB -0.515 41.359 42.059 -0.308 0.000 0.904 374 L HN 0.360 nan 8.230 nan 0.000 0.435 375 R N -0.724 119.685 120.500 -0.151 0.000 2.140 375 R HA -0.012 4.329 4.340 0.002 0.000 0.213 375 R C 2.167 178.359 176.300 -0.181 0.000 1.059 375 R CA 0.564 56.572 56.100 -0.153 0.000 1.000 375 R CB -0.187 29.993 30.300 -0.200 0.000 0.910 375 R HN 0.190 nan 8.270 nan 0.000 0.455 376 M N 1.916 121.375 119.600 -0.236 0.000 2.147 376 M HA -0.182 4.299 4.480 0.002 0.000 0.253 376 M C -1.149 174.822 176.300 -0.549 0.000 1.075 376 M CA 2.285 57.335 55.300 -0.415 0.000 1.085 376 M CB -0.907 31.529 32.600 -0.275 0.000 1.305 376 M HN -0.081 nan 8.290 nan 0.000 0.409 377 P HA -0.094 nan 4.420 nan 0.000 0.216 377 P C 1.373 178.612 177.300 -0.101 0.000 1.150 377 P CA 2.103 65.168 63.100 -0.058 0.000 0.843 377 P CB -0.522 31.311 31.700 0.221 0.000 0.787 378 G N -1.257 107.493 108.800 -0.084 0.000 2.422 378 G HA2 -0.282 3.680 3.960 0.002 0.000 0.218 378 G HA3 -0.282 3.680 3.960 0.002 0.000 0.218 378 G C 1.381 176.221 174.900 -0.101 0.000 1.146 378 G CA 0.298 45.363 45.100 -0.058 0.000 0.769 378 G HN 0.221 nan 8.290 nan 0.000 0.547 379 F N 1.031 120.776 119.950 -0.341 0.000 2.113 379 F HA 0.052 4.580 4.527 0.002 0.000 0.297 379 F C 2.240 177.860 175.800 -0.300 0.000 1.103 379 F CA 1.126 58.914 58.000 -0.354 0.000 1.248 379 F CB -0.153 38.553 39.000 -0.489 0.000 0.999 379 F HN 0.106 nan 8.300 nan 0.000 0.475 380 F N 0.838 120.624 119.950 -0.272 0.000 2.216 380 F HA -0.098 4.431 4.527 0.002 0.000 0.300 380 F C 2.416 177.978 175.800 -0.396 0.000 1.085 380 F CA 1.317 58.947 58.000 -0.616 0.000 1.326 380 F CB -1.480 36.702 39.000 -1.364 0.000 1.027 380 F HN 0.036 nan 8.300 nan 0.000 0.497 381 E N 0.819 121.009 120.200 -0.016 0.000 2.051 381 E HA -0.236 4.115 4.350 0.002 0.000 0.192 381 E C 2.012 178.653 176.600 0.069 0.000 0.991 381 E CA 1.634 58.151 56.400 0.196 0.000 0.799 381 E CB -0.431 29.378 29.700 0.182 0.000 0.748 381 E HN 0.378 nan 8.360 nan 0.000 0.449 382 N N -0.768 117.892 118.700 -0.068 0.000 2.058 382 N HA -0.183 4.558 4.740 0.002 0.000 0.191 382 N C 1.753 177.195 175.510 -0.113 0.000 1.037 382 N CA 1.509 54.496 53.050 -0.105 0.000 0.848 382 N CB -0.310 38.066 38.487 -0.185 0.000 1.021 382 N HN 0.215 nan 8.380 nan 0.000 0.422 383 L N -0.656 120.399 121.223 -0.280 0.000 2.093 383 L HA 0.168 4.509 4.340 0.002 0.000 0.208 383 L C 1.469 178.377 176.870 0.063 0.000 1.085 383 L CA 2.049 56.767 54.840 -0.204 0.000 0.755 383 L CB -0.713 41.056 42.059 -0.483 0.000 0.904 383 L HN 0.493 nan 8.230 nan 0.000 0.435 384 G N -0.684 108.175 108.800 0.098 0.000 2.176 384 G HA2 -0.262 3.699 3.960 0.002 0.000 0.232 384 G HA3 -0.262 3.699 3.960 0.002 0.000 0.232 384 G C 0.121 175.189 174.900 0.280 0.000 0.986 384 G CA 0.281 45.511 45.100 0.218 0.000 0.643 384 G HN 0.805 nan 8.290 nan 0.000 0.522 385 N N -1.643 117.169 118.700 0.187 0.000 3.106 385 N HA 0.638 5.379 4.740 0.002 0.000 0.253 385 N C -0.083 175.384 175.510 -0.071 0.000 1.506 385 N CA -0.252 52.910 53.050 0.187 0.000 0.876 385 N CB 1.138 39.730 38.487 0.175 0.000 1.452 385 N HN 0.939 nan 8.380 nan 0.000 0.542 386 A N -0.080 122.633 122.820 -0.178 0.000 2.594 386 A HA 0.263 4.584 4.320 0.002 0.000 0.292 386 A C -0.602 176.874 177.584 -0.180 0.000 1.026 386 A CA -0.527 51.198 52.037 -0.519 0.000 0.983 386 A CB -0.544 17.761 19.000 -1.159 0.000 1.233 386 A HN 0.535 nan 8.150 nan 0.000 0.519 387 N N 1.640 120.372 118.700 0.052 0.000 3.178 387 N HA 0.264 5.006 4.740 0.002 0.000 0.300 387 N C -0.239 175.323 175.510 0.086 0.000 1.242 387 N CA 0.593 53.785 53.050 0.237 0.000 1.192 387 N CB 0.634 39.347 38.487 0.377 0.000 1.463 387 N HN 0.562 nan 8.380 nan 0.000 0.539 388 V N -2.225 117.692 119.914 0.005 0.000 3.130 388 V HA 0.642 4.764 4.120 0.002 0.000 0.310 388 V C -0.274 175.721 176.094 -0.165 0.000 1.158 388 V CA -1.180 61.083 62.300 -0.061 0.000 1.029 388 V CB 1.953 33.796 31.823 0.033 0.000 1.057 388 V HN 0.010 nan 8.190 nan 0.000 0.436 389 I N 3.075 123.490 120.570 -0.257 0.000 2.321 389 I HA 0.489 4.660 4.170 0.002 0.000 0.291 389 I C -0.527 175.403 176.117 -0.312 0.000 0.998 389 I CA -0.397 60.657 61.300 -0.410 0.000 1.227 389 I CB 1.507 39.081 38.000 -0.709 0.000 1.368 389 I HN 0.620 nan 8.210 nan 0.000 0.466 390 L N 7.305 128.380 121.223 -0.248 0.000 2.272 390 L HA 0.516 4.858 4.340 0.002 0.000 0.289 390 L C 0.315 177.106 176.870 -0.131 0.000 1.032 390 L CA 0.224 54.956 54.840 -0.180 0.000 0.810 390 L CB 1.277 43.259 42.059 -0.129 0.000 1.205 390 L HN 0.688 nan 8.230 nan 0.000 0.422 391 T N 2.805 117.266 114.554 -0.155 0.000 3.331 391 T HA 0.754 5.106 4.350 0.002 0.000 0.381 391 T C 0.080 174.696 174.700 -0.140 0.000 1.656 391 T CA -0.258 61.786 62.100 -0.094 0.000 1.453 391 T CB 0.461 69.276 68.868 -0.089 0.000 1.066 391 T HN 0.809 nan 8.240 nan 0.000 0.655 392 A N 2.177 124.922 122.820 -0.125 0.000 2.440 392 A HA 0.713 5.034 4.320 0.002 0.000 0.251 392 A C 1.081 178.535 177.584 -0.216 0.000 1.089 392 A CA -0.254 51.627 52.037 -0.261 0.000 0.779 392 A CB -0.172 18.492 19.000 -0.560 0.000 1.022 392 A HN 1.057 nan 8.150 nan 0.000 0.492 393 G N 0.787 109.456 108.800 -0.217 0.000 2.614 393 G HA2 0.375 4.336 3.960 0.002 0.000 0.239 393 G HA3 0.375 4.336 3.960 0.002 0.000 0.239 393 G C 1.088 175.924 174.900 -0.106 0.000 1.240 393 G CA 0.058 45.089 45.100 -0.116 0.000 0.842 393 G HN 1.309 nan 8.290 nan 0.000 0.584 394 G N -0.061 108.786 108.800 0.078 0.000 2.586 394 G HA2 0.062 4.023 3.960 0.002 0.000 0.215 394 G HA3 0.062 4.023 3.960 0.002 0.000 0.215 394 G C 1.501 176.501 174.900 0.167 0.000 1.128 394 G CA 1.147 46.430 45.100 0.304 0.000 0.774 394 G HN 0.899 nan 8.290 nan 0.000 0.543 395 G N 0.723 109.528 108.800 0.008 0.000 2.430 395 G HA2 0.143 4.104 3.960 0.002 0.000 0.216 395 G HA3 0.143 4.104 3.960 0.002 0.000 0.216 395 G C 1.855 176.733 174.900 -0.036 0.000 1.146 395 G CA 1.062 46.170 45.100 0.013 0.000 0.793 395 G HN 0.508 nan 8.290 nan 0.000 0.537 396 A N 0.211 122.884 122.820 -0.246 0.000 2.172 396 A HA 0.289 4.610 4.320 0.002 0.000 0.216 396 A C 1.566 178.990 177.584 -0.267 0.000 1.154 396 A CA 0.437 52.259 52.037 -0.359 0.000 0.701 396 A CB -0.432 18.244 19.000 -0.540 0.000 0.789 396 A HN 0.365 nan 8.150 nan 0.000 0.465 397 F N 0.168 120.182 119.950 0.107 0.000 2.660 397 F HA 0.286 4.815 4.527 0.003 0.000 0.302 397 F C 1.573 177.484 175.800 0.184 0.000 1.103 397 F CA -0.312 57.771 58.000 0.139 0.000 1.340 397 F CB -0.015 39.067 39.000 0.136 0.000 1.048 397 F HN 0.185 nan 8.300 nan 0.000 0.551 398 G N 0.502 109.512 108.800 0.350 0.000 2.380 398 G HA2 0.215 4.177 3.960 0.002 0.000 0.242 398 G HA3 0.215 4.177 3.960 0.002 0.000 0.242 398 G C -0.998 174.109 174.900 0.346 0.000 1.298 398 G CA 0.270 45.563 45.100 0.321 0.000 0.878 398 G HN 0.426 nan 8.290 nan 0.000 0.542 399 H N 1.819 120.902 119.070 0.022 0.000 3.140 399 H HA 0.001 4.558 4.556 0.002 0.000 0.336 399 H C 1.273 176.551 175.328 -0.084 0.000 1.142 399 H CA -0.462 55.544 56.048 -0.070 0.000 1.308 399 H CB 1.438 31.235 29.762 0.058 0.000 1.970 399 H HN 0.466 nan 8.280 nan 0.000 0.521 400 I N -0.397 120.038 120.570 -0.225 0.000 2.530 400 I HA -0.118 4.053 4.170 0.002 0.000 0.257 400 I C 0.483 176.623 176.117 0.038 0.000 1.179 400 I CA 1.397 62.638 61.300 -0.098 0.000 1.440 400 I CB -0.006 37.906 38.000 -0.147 0.000 1.087 400 I HN 0.198 nan 8.210 nan 0.000 0.440 401 D N 1.526 122.047 120.400 0.202 0.000 2.350 401 D HA 0.298 4.940 4.640 0.002 0.000 0.213 401 D C 1.114 177.509 176.300 0.158 0.000 1.031 401 D CA 1.178 55.307 54.000 0.214 0.000 0.861 401 D CB 0.710 41.679 40.800 0.281 0.000 0.926 401 D HN 0.625 nan 8.370 nan 0.000 0.520 402 G N 1.158 110.058 108.800 0.166 0.000 2.497 402 G HA2 -0.140 3.821 3.960 0.002 0.000 0.686 402 G HA3 -0.140 3.821 3.960 0.002 0.000 0.686 402 G C -2.253 172.678 174.900 0.052 0.000 1.288 402 G CA -0.522 44.629 45.100 0.085 0.000 0.899 402 G HN -0.198 nan 8.290 nan 0.000 0.608 403 P HA 0.009 nan 4.420 nan 0.000 0.222 403 P C 1.963 179.184 177.300 -0.133 0.000 1.147 403 P CA 1.369 64.477 63.100 0.015 0.000 0.790 403 P CB 0.144 31.860 31.700 0.025 0.000 0.780 404 V N 1.018 120.844 119.914 -0.147 0.000 2.307 404 V HA -0.195 3.926 4.120 0.002 0.000 0.245 404 V C 2.795 178.769 176.094 -0.200 0.000 1.045 404 V CA 2.233 64.411 62.300 -0.204 0.000 1.024 404 V CB -1.602 30.128 31.823 -0.155 0.000 0.651 404 V HN 0.104 nan 8.190 nan 0.000 0.449 405 A N 0.332 123.023 122.820 -0.214 0.000 1.972 405 A HA -0.080 4.242 4.320 0.002 0.000 0.219 405 A C 2.370 179.597 177.584 -0.595 0.000 1.169 405 A CA 1.874 53.677 52.037 -0.391 0.000 0.635 405 A CB -1.104 17.650 19.000 -0.410 0.000 0.810 405 A HN 0.536 nan 8.150 nan 0.000 0.446 406 G N -0.477 108.092 108.800 -0.386 0.000 2.421 406 G HA2 0.013 3.975 3.960 0.002 0.000 0.216 406 G HA3 0.013 3.975 3.960 0.002 0.000 0.216 406 G C 1.753 176.758 174.900 0.175 0.000 1.171 406 G CA 1.390 46.481 45.100 -0.015 0.000 0.775 406 G HN 0.771 nan 8.290 nan 0.000 0.543 407 A N 0.671 123.548 122.820 0.096 0.000 1.898 407 A HA 0.062 4.383 4.320 0.002 0.000 0.216 407 A C 2.439 180.061 177.584 0.063 0.000 1.181 407 A CA 1.648 53.745 52.037 0.100 0.000 0.620 407 A CB -0.355 18.438 19.000 -0.345 0.000 0.819 407 A HN 0.318 nan 8.150 nan 0.000 0.442 408 R N 0.333 120.818 120.500 -0.025 0.000 2.105 408 R HA -0.130 4.211 4.340 0.002 0.000 0.239 408 R C 2.626 178.988 176.300 0.102 0.000 1.135 408 R CA 1.699 57.815 56.100 0.027 0.000 0.967 408 R CB -0.398 29.898 30.300 -0.006 0.000 0.861 408 R HN 0.711 nan 8.270 nan 0.000 0.442 409 S N 0.550 116.307 115.700 0.094 0.000 2.399 409 S HA -0.098 4.373 4.470 0.002 0.000 0.231 409 S C 1.941 176.660 174.600 0.197 0.000 1.022 409 S CA 0.934 59.237 58.200 0.171 0.000 0.983 409 S CB -0.299 63.032 63.200 0.219 0.000 0.803 409 S HN 0.250 nan 8.310 nan 0.000 0.480 410 L N 0.832 122.174 121.223 0.198 0.000 2.056 410 L HA 0.031 4.372 4.340 0.002 0.000 0.207 410 L C 3.157 180.202 176.870 0.291 0.000 1.078 410 L CA 1.553 56.522 54.840 0.215 0.000 0.749 410 L CB -0.561 41.623 42.059 0.209 0.000 0.901 410 L HN 0.343 nan 8.230 nan 0.000 0.433 411 R N 0.289 120.957 120.500 0.279 0.000 2.081 411 R HA -0.202 4.139 4.340 0.002 0.000 0.235 411 R C 2.279 178.795 176.300 0.360 0.000 1.131 411 R CA 1.679 58.000 56.100 0.368 0.000 0.960 411 R CB -0.098 30.367 30.300 0.275 0.000 0.856 411 R HN 0.447 nan 8.270 nan 0.000 0.436 412 Q N -0.483 119.468 119.800 0.252 0.000 2.079 412 Q HA -0.093 4.249 4.340 0.002 0.000 0.200 412 Q C 2.134 178.232 176.000 0.163 0.000 0.974 412 Q CA 1.551 57.485 55.803 0.219 0.000 0.840 412 Q CB -0.077 28.807 28.738 0.244 0.000 0.898 412 Q HN 0.434 nan 8.270 nan 0.000 0.430 413 A N 0.356 123.311 122.820 0.225 0.000 1.933 413 A HA -0.199 4.122 4.320 0.002 0.000 0.218 413 A C 1.722 179.490 177.584 0.306 0.000 1.175 413 A CA 1.317 53.492 52.037 0.231 0.000 0.628 413 A CB -0.922 18.209 19.000 0.218 0.000 0.814 413 A HN 0.682 nan 8.150 nan 0.000 0.444 414 W N 0.621 122.055 121.300 0.224 0.000 2.378 414 W HA -0.177 4.484 4.660 0.002 0.000 0.313 414 W C 2.151 178.734 176.519 0.108 0.000 1.197 414 W CA 1.945 59.426 57.345 0.228 0.000 1.304 414 W CB -0.656 28.868 29.460 0.106 0.000 1.148 414 W HN 0.421 nan 8.180 nan 0.000 0.494 415 Q N 0.447 119.893 119.800 -0.590 0.000 2.045 415 Q HA -0.238 4.103 4.340 0.002 0.000 0.206 415 Q C 2.534 178.056 176.000 -0.798 0.000 0.991 415 Q CA 2.560 57.826 55.803 -0.895 0.000 0.851 415 Q CB -0.898 27.493 28.738 -0.578 0.000 0.911 415 Q HN 0.395 nan 8.270 nan 0.000 0.418 416 A N 0.357 122.677 122.820 -0.834 0.000 1.873 416 A HA -0.252 4.070 4.320 0.002 0.000 0.218 416 A C 1.771 179.181 177.584 -0.289 0.000 1.193 416 A CA 1.710 53.332 52.037 -0.691 0.000 0.629 416 A CB -1.358 17.429 19.000 -0.355 0.000 0.826 416 A HN 0.707 nan 8.150 nan 0.000 0.447 417 W N 0.604 121.768 121.300 -0.227 0.000 2.335 417 W HA -0.238 4.424 4.660 0.002 0.000 0.311 417 W C 2.489 178.910 176.519 -0.163 0.000 1.213 417 W CA 2.423 59.724 57.345 -0.074 0.000 1.274 417 W CB -0.195 29.359 29.460 0.156 0.000 1.148 417 W HN 0.347 nan 8.180 nan 0.000 0.498 418 R N 0.233 120.566 120.500 -0.280 0.000 2.073 418 R HA -0.183 4.158 4.340 0.002 0.000 0.234 418 R C 1.567 177.574 176.300 -0.490 0.000 1.134 418 R CA 2.243 58.065 56.100 -0.464 0.000 0.952 418 R CB -0.809 29.129 30.300 -0.603 0.000 0.850 418 R HN 0.084 nan 8.270 nan 0.000 0.433 419 D N -1.112 119.027 120.400 -0.434 0.000 2.317 419 D HA 0.046 4.687 4.640 0.002 0.000 0.211 419 D C 1.017 177.148 176.300 -0.282 0.000 0.966 419 D CA 1.292 55.099 54.000 -0.322 0.000 0.876 419 D CB 0.177 40.807 40.800 -0.283 0.000 0.927 419 D HN 0.596 nan 8.370 nan 0.000 0.519 420 G N 0.137 108.740 108.800 -0.328 0.000 2.136 420 G HA2 -0.265 3.696 3.960 0.002 0.000 0.242 420 G HA3 -0.265 3.696 3.960 0.002 0.000 0.242 420 G C 0.291 175.105 174.900 -0.143 0.000 0.989 420 G CA 0.257 45.199 45.100 -0.263 0.000 0.682 420 G HN 0.292 nan 8.290 nan 0.000 0.522 421 V N 2.743 122.576 119.914 -0.134 0.000 2.546 421 V HA 0.455 4.576 4.120 0.002 0.000 0.284 421 V C -0.921 175.187 176.094 0.025 0.000 1.050 421 V CA -1.195 61.084 62.300 -0.035 0.000 0.981 421 V CB 1.429 33.250 31.823 -0.003 0.000 0.990 421 V HN 0.284 nan 8.190 nan 0.000 0.474 422 P HA 0.083 nan 4.420 nan 0.000 0.268 422 P C 0.877 178.298 177.300 0.201 0.000 1.204 422 P CA 0.120 63.307 63.100 0.144 0.000 0.768 422 P CB 1.202 32.977 31.700 0.125 0.000 0.842 423 V N 3.437 123.520 119.914 0.283 0.000 2.343 423 V HA -0.200 3.921 4.120 0.002 0.000 0.247 423 V C 2.472 178.698 176.094 0.219 0.000 1.051 423 V CA 1.434 63.915 62.300 0.302 0.000 1.036 423 V CB -0.959 31.095 31.823 0.385 0.000 0.654 423 V HN 0.475 nan 8.190 nan 0.000 0.451 424 L N 0.223 121.537 121.223 0.153 0.000 2.043 424 L HA -0.217 4.125 4.340 0.002 0.000 0.212 424 L C 2.290 179.155 176.870 -0.008 0.000 1.075 424 L CA 2.070 56.878 54.840 -0.054 0.000 0.752 424 L CB -1.455 40.637 42.059 0.055 0.000 0.891 424 L HN 0.469 nan 8.230 nan 0.000 0.432 425 D N -2.177 118.278 120.400 0.093 0.000 2.183 425 D HA -0.241 4.400 4.640 0.002 0.000 0.203 425 D C 2.052 178.439 176.300 0.145 0.000 0.969 425 D CA 1.017 55.075 54.000 0.096 0.000 0.842 425 D CB 0.038 40.901 40.800 0.106 0.000 0.957 425 D HN 0.369 nan 8.370 nan 0.000 0.484 426 Y N 1.870 122.225 120.300 0.092 0.000 2.242 426 Y HA -0.136 4.415 4.550 0.002 0.000 0.291 426 Y C 2.511 178.574 175.900 0.272 0.000 1.137 426 Y CA 1.313 59.520 58.100 0.178 0.000 1.181 426 Y CB -0.018 38.501 38.460 0.098 0.000 0.989 426 Y HN -0.089 nan 8.280 nan 0.000 0.527 427 A N 0.639 123.583 122.820 0.206 0.000 1.883 427 A HA -0.276 4.045 4.320 0.002 0.000 0.217 427 A C 2.145 179.735 177.584 0.011 0.000 1.186 427 A CA 2.110 54.215 52.037 0.114 0.000 0.624 427 A CB -0.683 18.274 19.000 -0.072 0.000 0.822 427 A HN 0.519 nan 8.150 nan 0.000 0.444 428 R N -0.151 120.326 120.500 -0.039 0.000 2.133 428 R HA -0.140 4.201 4.340 0.002 0.000 0.247 428 R C 1.468 177.697 176.300 -0.118 0.000 1.151 428 R CA 1.643 57.702 56.100 -0.068 0.000 0.971 428 R CB -0.221 30.046 30.300 -0.055 0.000 0.866 428 R HN 0.622 nan 8.270 nan 0.000 0.447 429 E N -0.522 119.560 120.200 -0.197 0.000 2.476 429 E HA 0.047 4.399 4.350 0.002 0.000 0.196 429 E C -0.580 175.484 176.600 -0.893 0.000 1.029 429 E CA 0.126 56.257 56.400 -0.448 0.000 0.896 429 E CB 0.596 30.005 29.700 -0.486 0.000 1.012 429 E HN 0.458 nan 8.360 nan 0.000 0.475 430 H N -0.151 118.818 119.070 -0.168 0.000 3.092 430 H HA 0.119 4.677 4.556 0.002 0.000 0.308 430 H C 0.731 176.061 175.328 0.004 0.000 1.047 430 H CA -0.517 55.467 56.048 -0.106 0.000 1.466 430 H CB 1.358 31.023 29.762 -0.162 0.000 1.597 430 H HN -0.247 nan 8.280 nan 0.000 0.512 431 K N 2.370 122.811 120.400 0.069 0.000 2.034 431 K HA -0.206 4.115 4.320 0.002 0.000 0.214 431 K C 0.966 177.670 176.600 0.173 0.000 1.051 431 K CA 1.892 58.233 56.287 0.090 0.000 0.931 431 K CB 0.211 32.748 32.500 0.061 0.000 0.715 431 K HN 0.651 nan 8.250 nan 0.000 0.446 432 E N 0.513 120.827 120.200 0.189 0.000 2.072 432 E HA -0.136 4.216 4.350 0.002 0.000 0.191 432 E C 1.913 178.737 176.600 0.373 0.000 0.985 432 E CA 0.961 57.515 56.400 0.257 0.000 0.801 432 E CB -0.397 29.345 29.700 0.070 0.000 0.750 432 E HN 0.243 nan 8.360 nan 0.000 0.452 433 L N 0.729 122.138 121.223 0.309 0.000 2.056 433 L HA -0.035 4.306 4.340 0.002 0.000 0.207 433 L C 2.115 179.240 176.870 0.425 0.000 1.078 433 L CA 1.928 56.979 54.840 0.352 0.000 0.749 433 L CB -0.845 41.424 42.059 0.350 0.000 0.901 433 L HN 0.112 nan 8.230 nan 0.000 0.433 434 A N -0.279 122.729 122.820 0.313 0.000 1.873 434 A HA -0.245 4.076 4.320 0.002 0.000 0.218 434 A C 2.341 180.076 177.584 0.251 0.000 1.193 434 A CA 1.880 54.050 52.037 0.223 0.000 0.629 434 A CB -0.650 18.413 19.000 0.105 0.000 0.826 434 A HN 0.440 nan 8.150 nan 0.000 0.447 435 R N -0.462 120.157 120.500 0.198 0.000 2.152 435 R HA -0.037 4.305 4.340 0.002 0.000 0.232 435 R C 2.290 178.513 176.300 -0.128 0.000 1.117 435 R CA 1.259 57.401 56.100 0.069 0.000 0.981 435 R CB -1.175 29.196 30.300 0.118 0.000 0.870 435 R HN 0.577 nan 8.270 nan 0.000 0.451 436 A N -0.119 122.710 122.820 0.015 0.000 1.930 436 A HA -0.096 4.225 4.320 0.002 0.000 0.217 436 A C 2.009 179.534 177.584 -0.099 0.000 1.175 436 A CA 0.781 52.783 52.037 -0.058 0.000 0.627 436 A CB -0.629 18.523 19.000 0.253 0.000 0.815 436 A HN 0.207 nan 8.150 nan 0.000 0.443 437 F N 0.530 120.360 119.950 -0.199 0.000 2.115 437 F HA -0.243 4.285 4.527 0.002 0.000 0.300 437 F C 2.511 177.875 175.800 -0.727 0.000 1.092 437 F CA 2.137 59.824 58.000 -0.521 0.000 1.245 437 F CB -0.096 38.589 39.000 -0.524 0.000 0.995 437 F HN 0.344 nan 8.300 nan 0.000 0.481 438 E N -1.090 119.005 120.200 -0.176 0.000 2.158 438 E HA -0.104 4.248 4.350 0.002 0.000 0.191 438 E C 2.269 178.773 176.600 -0.160 0.000 0.982 438 E CA 1.010 57.413 56.400 0.006 0.000 0.823 438 E CB -0.162 29.605 29.700 0.111 0.000 0.766 438 E HN 0.225 nan 8.360 nan 0.000 0.468 439 S N 0.226 115.699 115.700 -0.379 0.000 2.423 439 S HA -0.051 4.420 4.470 0.002 0.000 0.231 439 S C 0.308 174.377 174.600 -0.885 0.000 1.014 439 S CA 0.897 58.654 58.200 -0.739 0.000 0.965 439 S CB 0.062 62.603 63.200 -1.098 0.000 0.785 439 S HN 0.171 nan 8.310 nan 0.000 0.495 440 F N 0.251 120.101 119.950 -0.166 0.000 2.708 440 F HA 0.344 4.873 4.527 0.002 0.000 0.344 440 F C -2.112 173.558 175.800 -0.217 0.000 1.447 440 F CA -1.927 55.981 58.000 -0.154 0.000 1.140 440 F CB 0.946 39.849 39.000 -0.162 0.000 1.657 440 F HN -0.075 nan 8.300 nan 0.000 0.598 441 P HA -0.087 nan 4.420 nan 0.000 0.219 441 P C 1.678 179.077 177.300 0.165 0.000 1.150 441 P CA 1.435 64.582 63.100 0.080 0.000 0.814 441 P CB 0.371 32.284 31.700 0.355 0.000 0.787 442 G N 0.165 109.044 108.800 0.131 0.000 2.408 442 G HA2 -0.229 3.732 3.960 0.002 0.000 0.217 442 G HA3 -0.229 3.732 3.960 0.002 0.000 0.217 442 G C 1.453 176.403 174.900 0.083 0.000 1.150 442 G CA 0.688 45.862 45.100 0.123 0.000 0.776 442 G HN 0.170 nan 8.290 nan 0.000 0.542 443 D N 0.522 120.945 120.400 0.037 0.000 2.149 443 D HA 0.088 4.730 4.640 0.002 0.000 0.201 443 D C 2.791 179.071 176.300 -0.033 0.000 0.972 443 D CA 0.974 54.961 54.000 -0.022 0.000 0.835 443 D CB -0.194 40.563 40.800 -0.073 0.000 0.966 443 D HN 0.229 nan 8.370 nan 0.000 0.476 444 A N 1.022 123.765 122.820 -0.127 0.000 1.845 444 A HA -0.191 4.131 4.320 0.002 0.000 0.215 444 A C 1.864 179.544 177.584 0.160 0.000 1.195 444 A CA 1.818 53.737 52.037 -0.198 0.000 0.616 444 A CB -0.681 17.648 19.000 -1.118 0.000 0.832 444 A HN 0.094 nan 8.150 nan 0.000 0.443 445 D N 0.107 120.683 120.400 0.292 0.000 2.321 445 D HA -0.251 4.390 4.640 0.002 0.000 0.194 445 D C 2.207 178.642 176.300 0.224 0.000 1.013 445 D CA 1.983 56.205 54.000 0.370 0.000 0.863 445 D CB -0.683 40.292 40.800 0.292 0.000 1.011 445 D HN 0.599 nan 8.370 nan 0.000 0.457 446 Q N 0.130 120.011 119.800 0.135 0.000 2.047 446 Q HA -0.186 4.155 4.340 0.002 0.000 0.211 446 Q C 2.485 178.515 176.000 0.050 0.000 1.005 446 Q CA 1.195 57.043 55.803 0.074 0.000 0.866 446 Q CB -0.559 28.200 28.738 0.034 0.000 0.938 446 Q HN 0.422 nan 8.270 nan 0.000 0.414 447 I N -0.726 119.865 120.570 0.035 0.000 2.141 447 I HA -0.175 3.997 4.170 0.002 0.000 0.236 447 I C 0.806 176.849 176.117 -0.124 0.000 1.071 447 I CA 1.233 62.484 61.300 -0.081 0.000 1.345 447 I CB -0.823 37.117 38.000 -0.100 0.000 1.066 447 I HN 0.109 nan 8.210 nan 0.000 0.406 448 Y N 2.702 123.097 120.300 0.159 0.000 2.837 448 Y HA 0.359 4.910 4.550 0.002 0.000 0.356 448 Y C -2.284 173.855 175.900 0.400 0.000 1.035 448 Y CA -2.634 55.631 58.100 0.276 0.000 1.165 448 Y CB 0.173 38.887 38.460 0.422 0.000 1.147 448 Y HN 0.081 nan 8.280 nan 0.000 0.628 449 P HA 0.225 nan 4.420 nan 0.000 0.282 449 P C 0.853 178.312 177.300 0.266 0.000 1.274 449 P CA 0.547 63.855 63.100 0.346 0.000 0.770 449 P CB 1.382 33.205 31.700 0.205 0.000 0.867 450 G N 3.888 112.811 108.800 0.204 0.000 2.175 450 G HA2 -0.170 3.791 3.960 0.002 0.000 0.182 450 G HA3 -0.170 3.791 3.960 0.002 0.000 0.182 450 G C 0.682 175.617 174.900 0.058 0.000 1.003 450 G CA 0.022 45.158 45.100 0.060 0.000 0.666 450 G HN 0.547 nan 8.290 nan 0.000 0.506 451 W N 0.886 122.241 121.300 0.092 0.000 2.333 451 W HA -0.073 4.588 4.660 0.002 0.000 0.316 451 W C 1.805 178.283 176.519 -0.067 0.000 1.215 451 W CA 1.424 58.763 57.345 -0.010 0.000 1.278 451 W CB -1.057 28.475 29.460 0.120 0.000 1.154 451 W HN 0.320 nan 8.180 nan 0.000 0.486 452 R N 1.140 121.150 120.500 -0.816 0.000 2.096 452 R HA -0.207 4.135 4.340 0.002 0.000 0.240 452 R C 2.402 178.488 176.300 -0.357 0.000 1.139 452 R CA 2.479 58.074 56.100 -0.843 0.000 0.952 452 R CB -0.498 29.126 30.300 -1.127 0.000 0.854 452 R HN 0.064 nan 8.270 nan 0.000 0.436 453 K N 0.297 120.522 120.400 -0.291 0.000 2.015 453 K HA -0.188 4.133 4.320 0.002 0.000 0.216 453 K C 1.864 178.404 176.600 -0.100 0.000 1.052 453 K CA 2.001 58.196 56.287 -0.154 0.000 0.937 453 K CB -0.305 32.130 32.500 -0.108 0.000 0.719 453 K HN 0.219 nan 8.250 nan 0.000 0.446 454 A N -0.601 122.173 122.820 -0.077 0.000 2.067 454 A HA -0.031 4.290 4.320 0.002 0.000 0.219 454 A C 1.763 179.309 177.584 -0.063 0.000 1.158 454 A CA 1.159 53.168 52.037 -0.046 0.000 0.661 454 A CB -0.207 18.785 19.000 -0.013 0.000 0.801 454 A HN 0.265 nan 8.150 nan 0.000 0.452 455 L N -3.010 118.165 121.223 -0.079 0.000 2.445 455 L HA 0.409 4.750 4.340 0.002 0.000 0.207 455 L C 1.960 178.794 176.870 -0.061 0.000 1.053 455 L CA 1.640 56.443 54.840 -0.062 0.000 0.841 455 L CB -0.340 41.708 42.059 -0.018 0.000 1.074 455 L HN 0.493 nan 8.230 nan 0.000 0.479 456 G N -0.905 107.842 108.800 -0.089 0.000 3.426 456 G HA2 -0.183 3.778 3.960 0.002 0.000 0.196 456 G HA3 -0.183 3.778 3.960 0.002 0.000 0.196 456 G C 0.388 175.226 174.900 -0.104 0.000 1.763 456 G CA 0.079 45.132 45.100 -0.078 0.000 1.210 456 G HN 0.397 nan 8.290 nan 0.000 0.472 457 V N 0.000 119.860 119.914 -0.089 0.000 2.409 457 V HA 0.000 4.121 4.120 0.002 0.000 0.244 457 V CA 0.000 62.245 62.300 -0.092 0.000 1.235 457 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 457 V HN 0.000 nan 8.190 nan 0.000 0.556