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 2p9u_1_A DATA FIRST_RESID 3 DATA SEQUENCE GRLPACVVDC GTGYTKLGYA GNTEPQFIIP SCIAIKEXXX XXXXXXXXVM DATA SEQUENCE KGVDDLDFFI GDEAIEKPTY ATKWPIRHGI VEDWDLMERF MEQVIFKYLR DATA SEQUENCE AEPEDHYFLL TEPPLNTPEN REYTAEIMFE SFNVPGLYIA VQAVLALAAS DATA SEQUENCE WTSXQVGERT LTGTVIDSGD GVTHVIPVAE GYVIGSCIKH IPIAGRDITY DATA SEQUENCE FIQQLLRDRE VGIPPEQSLE TAKAVKERYS YVCPDLVKEF NKYDTDGSKW DATA SEQUENCE IKQYTGINAI SKKEFSIDVG YERFLGPEIF FHPEFANPDF TQPISEVVDE DATA SEQUENCE VIQNCPIDVR RPLYKNIVLS GGSTMFRDFG RRLQRDLKRT VDARLKLSEE DATA SEQUENCE LSXXXXKPKP IDVQVITHHM QRYAVWFGGS MLASTPEFYQ VCHTKKDYEE DATA SEQUENCE IGPSICRHNP VFGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.810 174.900 -0.149 0.000 0.946 3 G CA 0.000 44.955 45.100 -0.241 0.000 0.502 4 R N -0.709 119.729 120.500 -0.104 0.000 2.161 4 R HA 0.312 4.652 4.340 0.000 0.000 0.213 4 R C 0.866 177.132 176.300 -0.058 0.000 1.055 4 R CA 0.502 56.558 56.100 -0.073 0.000 0.996 4 R CB -0.271 29.993 30.300 -0.060 0.000 0.901 4 R HN 0.303 nan 8.270 nan 0.000 0.456 5 L N 3.488 124.672 121.223 -0.064 0.000 2.292 5 L HA 0.451 4.791 4.340 0.000 0.000 0.284 5 L C -1.903 175.015 176.870 0.080 0.000 1.065 5 L CA -2.451 52.372 54.840 -0.029 0.000 0.806 5 L CB 1.058 43.009 42.059 -0.180 0.000 1.175 5 L HN 0.124 nan 8.230 nan 0.000 0.431 6 P HA 0.214 nan 4.420 nan 0.000 0.278 6 P C -0.590 176.952 177.300 0.403 0.000 1.238 6 P CA -0.462 62.773 63.100 0.225 0.000 0.794 6 P CB 1.296 33.089 31.700 0.156 0.000 0.955 7 A N 2.224 125.212 122.820 0.280 0.000 2.429 7 A HA 0.201 4.521 4.320 0.000 0.000 0.242 7 A C 0.267 177.826 177.584 -0.041 0.000 1.088 7 A CA -0.188 51.959 52.037 0.183 0.000 0.784 7 A CB -0.338 18.697 19.000 0.059 0.000 1.038 7 A HN 0.684 nan 8.150 nan 0.000 0.501 8 C N 0.500 119.574 119.300 -0.376 0.000 2.350 8 C HA 0.586 5.046 4.460 0.000 0.000 0.348 8 C C 0.010 174.750 174.990 -0.417 0.000 1.260 8 C CA -0.371 58.239 59.018 -0.681 0.000 1.966 8 C CB 0.295 27.174 27.740 -1.436 0.000 2.380 8 C HN 0.553 nan 8.230 nan 0.000 0.535 9 V N 4.465 124.210 119.914 -0.281 0.000 2.409 9 V HA 0.474 4.594 4.120 0.000 0.000 0.290 9 V C -0.437 175.693 176.094 0.061 0.000 1.017 9 V CA -0.346 61.818 62.300 -0.226 0.000 0.841 9 V CB 1.402 32.843 31.823 -0.638 0.000 1.003 9 V HN 0.675 nan 8.190 nan 0.000 0.426 10 V N 3.436 123.416 119.914 0.109 0.000 2.487 10 V HA 0.519 4.639 4.120 0.000 0.000 0.298 10 V C -0.840 175.382 176.094 0.213 0.000 1.028 10 V CA -0.405 62.030 62.300 0.226 0.000 0.860 10 V CB 2.096 34.042 31.823 0.205 0.000 0.991 10 V HN 0.919 nan 8.190 nan 0.000 0.427 11 D N 3.619 124.198 120.400 0.299 0.000 2.461 11 D HA 0.338 4.978 4.640 0.000 0.000 0.240 11 D C -0.653 175.756 176.300 0.181 0.000 1.094 11 D CA -0.175 53.962 54.000 0.229 0.000 0.868 11 D CB 1.097 42.081 40.800 0.305 0.000 1.062 11 D HN 0.512 nan 8.370 nan 0.000 0.530 12 C N 4.002 123.371 119.300 0.115 0.000 2.281 12 C HA 0.802 5.262 4.460 0.000 0.000 0.336 12 C C 1.115 176.123 174.990 0.029 0.000 1.217 12 C CA -0.530 58.523 59.018 0.058 0.000 1.730 12 C CB -0.222 27.514 27.740 -0.007 0.000 2.338 12 C HN 0.648 nan 8.230 nan 0.000 0.521 13 G N 2.695 111.525 108.800 0.050 0.000 2.511 13 G HA2 0.431 4.391 3.960 0.000 0.000 0.316 13 G HA3 0.431 4.391 3.960 0.000 0.000 0.316 13 G C 0.828 175.730 174.900 0.004 0.000 1.210 13 G CA -0.125 45.003 45.100 0.047 0.000 0.969 13 G HN 0.581 nan 8.290 nan 0.000 0.492 14 T N 0.245 114.803 114.554 0.007 0.000 2.746 14 T HA -0.071 4.279 4.350 0.000 0.000 0.267 14 T C 2.254 176.963 174.700 0.014 0.000 1.039 14 T CA 1.979 64.069 62.100 -0.017 0.000 1.142 14 T CB -0.219 68.630 68.868 -0.032 0.000 0.866 14 T HN 0.602 nan 8.240 nan 0.000 0.444 15 G N -1.414 107.388 108.800 0.005 0.000 2.651 15 G HA2 0.274 4.234 3.960 0.000 0.000 0.207 15 G HA3 0.274 4.234 3.960 0.000 0.000 0.207 15 G C -0.129 174.558 174.900 -0.355 0.000 1.131 15 G CA -0.173 44.864 45.100 -0.104 0.000 0.816 15 G HN 0.424 nan 8.290 nan 0.000 0.534 16 Y N 0.016 120.380 120.300 0.105 0.000 2.477 16 Y HA 0.580 5.130 4.550 -0.000 0.000 0.347 16 Y C -0.297 175.648 175.900 0.076 0.000 0.981 16 Y CA -0.759 57.397 58.100 0.094 0.000 1.033 16 Y CB 2.410 40.913 38.460 0.072 0.000 1.245 16 Y HN -0.188 nan 8.280 nan 0.000 0.455 17 T N 3.226 117.921 114.554 0.235 0.000 2.823 17 T HA 0.454 4.804 4.350 0.000 0.000 0.279 17 T C -0.811 173.985 174.700 0.160 0.000 0.998 17 T CA -0.947 61.270 62.100 0.195 0.000 0.994 17 T CB 0.715 69.737 68.868 0.255 0.000 0.960 17 T HN 0.233 nan 8.240 nan 0.000 0.448 18 K N 3.291 123.782 120.400 0.152 0.000 2.339 18 K HA 0.638 4.958 4.320 0.000 0.000 0.264 18 K C -0.767 175.890 176.600 0.094 0.000 0.986 18 K CA -0.546 55.749 56.287 0.014 0.000 0.866 18 K CB 0.636 33.140 32.500 0.006 0.000 1.103 18 K HN 0.516 nan 8.250 nan 0.000 0.441 19 L N -0.490 120.725 121.223 -0.013 0.000 2.388 19 L HA 1.024 5.364 4.340 0.000 0.000 0.264 19 L C 0.107 177.058 176.870 0.136 0.000 0.998 19 L CA -0.737 54.211 54.840 0.179 0.000 0.817 19 L CB 2.416 44.534 42.059 0.098 0.000 1.338 19 L HN 0.567 nan 8.230 nan 0.000 0.414 20 G N 0.111 109.096 108.800 0.307 0.000 2.341 20 G HA2 0.383 4.343 3.960 0.000 0.000 0.299 20 G HA3 0.383 4.343 3.960 0.000 0.000 0.299 20 G C -2.342 172.621 174.900 0.104 0.000 1.274 20 G CA -0.717 44.525 45.100 0.236 0.000 0.853 20 G HN 0.487 nan 8.290 nan 0.000 0.493 21 Y N 0.781 121.235 120.300 0.257 0.000 2.387 21 Y HA 0.626 5.176 4.550 0.000 0.000 0.336 21 Y C 1.031 176.956 175.900 0.041 0.000 1.067 21 Y CA 0.178 58.326 58.100 0.080 0.000 1.114 21 Y CB 1.936 40.416 38.460 0.032 0.000 1.208 21 Y HN 0.797 nan 8.280 nan 0.000 0.458 22 A N 1.624 124.457 122.820 0.021 0.000 2.531 22 A HA 0.393 4.713 4.320 0.000 0.000 0.236 22 A C 1.376 178.941 177.584 -0.032 0.000 1.062 22 A CA 1.052 52.997 52.037 -0.154 0.000 0.760 22 A CB -0.888 17.975 19.000 -0.229 0.000 0.995 22 A HN 1.486 nan 8.150 nan 0.000 0.501 23 G N 1.757 110.505 108.800 -0.087 0.000 2.279 23 G HA2 -0.220 3.740 3.960 0.000 0.000 0.223 23 G HA3 -0.220 3.740 3.960 0.000 0.000 0.223 23 G C 0.313 175.253 174.900 0.065 0.000 1.015 23 G CA 0.135 45.227 45.100 -0.013 0.000 0.621 23 G HN 0.840 nan 8.290 nan 0.000 0.506 24 N N 0.627 119.422 118.700 0.158 0.000 2.503 24 N HA 0.358 5.098 4.740 0.000 0.000 0.267 24 N C 1.081 176.806 175.510 0.358 0.000 1.214 24 N CA 0.697 53.894 53.050 0.244 0.000 0.959 24 N CB 1.104 39.770 38.487 0.299 0.000 1.142 24 N HN 0.119 nan 8.380 nan 0.000 0.455 25 T N 0.060 114.808 114.554 0.324 0.000 2.985 25 T HA -0.071 4.279 4.350 0.000 0.000 0.266 25 T C 0.415 175.411 174.700 0.493 0.000 1.076 25 T CA 1.037 63.417 62.100 0.467 0.000 1.135 25 T CB 0.092 69.138 68.868 0.295 0.000 0.890 25 T HN 0.687 nan 8.240 nan 0.000 0.480 26 E N 0.455 120.732 120.200 0.128 0.000 2.408 26 E HA 0.455 4.805 4.350 0.000 0.000 0.275 26 E C -3.321 172.735 176.600 -0.906 0.000 0.935 26 E CA -2.772 53.349 56.400 -0.466 0.000 0.775 26 E CB 1.591 30.953 29.700 -0.563 0.000 1.277 26 E HN -0.137 nan 8.360 nan 0.000 0.455 27 P HA -0.004 nan 4.420 nan 0.000 0.267 27 P C -0.105 176.720 177.300 -0.791 0.000 1.200 27 P CA 0.040 62.153 63.100 -1.645 0.000 0.772 27 P CB 0.551 31.393 31.700 -1.430 0.000 0.855 28 Q N 0.785 120.265 119.800 -0.532 0.000 2.378 28 Q HA 0.199 4.539 4.340 0.000 0.000 0.205 28 Q C -0.343 175.166 176.000 -0.819 0.000 0.954 28 Q CA 1.193 56.673 55.803 -0.538 0.000 0.901 28 Q CB -0.116 28.399 28.738 -0.373 0.000 0.981 28 Q HN 0.464 nan 8.270 nan 0.000 0.483 29 F N -0.990 118.810 119.950 -0.250 0.000 2.615 29 F HA 0.458 4.985 4.527 -0.000 0.000 0.312 29 F C -0.822 174.837 175.800 -0.236 0.000 1.119 29 F CA -0.894 56.991 58.000 -0.191 0.000 0.979 29 F CB 1.652 40.563 39.000 -0.150 0.000 1.266 29 F HN -0.316 nan 8.300 nan 0.000 0.444 30 I N 5.384 125.966 120.570 0.020 0.000 2.493 30 I HA 0.491 4.661 4.170 0.000 0.000 0.279 30 I C -0.794 175.390 176.117 0.112 0.000 1.045 30 I CA -0.485 60.815 61.300 -0.001 0.000 1.106 30 I CB 1.223 39.168 38.000 -0.091 0.000 1.216 30 I HN 0.511 nan 8.210 nan 0.000 0.459 31 I N 3.678 124.338 120.570 0.151 0.000 2.957 31 I HA 0.731 4.901 4.170 0.000 0.000 0.310 31 I C -2.825 173.439 176.117 0.245 0.000 1.063 31 I CA -2.973 58.430 61.300 0.171 0.000 1.033 31 I CB 2.273 40.235 38.000 -0.065 0.000 1.230 31 I HN 0.108 nan 8.210 nan 0.000 0.447 32 P HA 0.130 nan 4.420 nan 0.000 0.271 32 P C -0.421 176.835 177.300 -0.073 0.000 1.226 32 P CA 0.004 63.029 63.100 -0.125 0.000 0.765 32 P CB 0.773 32.450 31.700 -0.039 0.000 0.835 33 S N 2.075 117.702 115.700 -0.121 0.000 3.613 33 S HA 0.076 4.546 4.470 0.000 0.000 0.220 33 S C 0.669 174.930 174.600 -0.566 0.000 1.261 33 S CA -0.226 57.810 58.200 -0.274 0.000 1.143 33 S CB -1.426 61.646 63.200 -0.214 0.000 1.315 33 S HN 0.568 nan 8.310 nan 0.000 0.450 34 C N 0.029 118.997 119.300 -0.554 0.000 2.779 34 C HA 0.877 5.337 4.460 0.000 0.000 0.314 34 C C -0.386 174.446 174.990 -0.263 0.000 1.231 34 C CA -1.419 57.063 59.018 -0.893 0.000 1.652 34 C CB 0.610 27.337 27.740 -1.689 0.000 2.198 34 C HN 0.540 nan 8.230 nan 0.000 0.483 35 I N 1.822 122.225 120.570 -0.278 0.000 2.569 35 I HA 0.677 4.847 4.170 0.000 0.000 0.290 35 I C -0.266 175.840 176.117 -0.019 0.000 1.088 35 I CA -0.480 60.812 61.300 -0.013 0.000 1.047 35 I CB 1.845 39.850 38.000 0.008 0.000 1.237 35 I HN 1.140 nan 8.210 nan 0.000 0.421 36 A N 8.481 131.379 122.820 0.130 0.000 2.292 36 A HA 0.784 5.104 4.320 0.000 0.000 0.319 36 A C -0.564 177.255 177.584 0.392 0.000 1.206 36 A CA -0.570 51.592 52.037 0.208 0.000 0.835 36 A CB 0.629 19.737 19.000 0.181 0.000 1.164 36 A HN 0.757 nan 8.150 nan 0.000 0.505 37 I N -1.103 119.690 120.570 0.372 0.000 3.145 37 I HA 0.631 4.801 4.170 0.000 0.000 0.313 37 I C -0.778 175.476 176.117 0.228 0.000 1.122 37 I CA -1.380 60.141 61.300 0.369 0.000 0.987 37 I CB 1.945 40.042 38.000 0.161 0.000 1.236 37 I HN 0.222 nan 8.210 nan 0.000 0.453 38 K N 3.121 123.556 120.400 0.059 0.000 2.349 38 K HA 0.405 4.725 4.320 0.000 0.000 0.289 38 K C -0.581 175.993 176.600 -0.042 0.000 1.064 38 K CA 0.232 56.438 56.287 -0.134 0.000 0.947 38 K CB 0.548 32.960 32.500 -0.146 0.000 1.007 38 K HN 0.807 nan 8.250 nan 0.000 0.478 52 M N 5.414 125.015 119.600 0.002 0.000 2.108 52 M HA 0.540 5.020 4.480 0.000 0.000 0.354 52 M C -0.256 176.046 176.300 0.004 0.000 1.229 52 M CA -0.181 55.122 55.300 0.006 0.000 1.081 52 M CB 1.255 33.860 32.600 0.008 0.000 1.606 52 M HN 0.824 nan 8.290 nan 0.000 0.467 53 K N 1.085 121.488 120.400 0.005 0.000 2.443 53 K HA 0.858 5.178 4.320 0.000 0.000 0.251 53 K C 0.423 177.025 176.600 0.005 0.000 0.972 53 K CA -0.378 55.910 56.287 0.003 0.000 0.833 53 K CB 1.857 34.358 32.500 0.001 0.000 1.317 53 K HN 0.648 nan 8.250 nan 0.000 0.441 54 G N 0.624 109.425 108.800 0.002 0.000 2.601 54 G HA2 -0.334 3.626 3.960 0.000 0.000 0.306 54 G HA3 -0.334 3.626 3.960 0.000 0.000 0.306 54 G C 0.084 174.985 174.900 0.003 0.000 1.172 54 G CA 0.367 45.468 45.100 0.001 0.000 0.966 54 G HN 0.912 nan 8.290 nan 0.000 0.542 55 V N 1.863 121.780 119.914 0.005 0.000 2.991 55 V HA 0.292 4.412 4.120 0.000 0.000 0.355 55 V C 1.268 177.374 176.094 0.020 0.000 1.384 55 V CA 1.070 63.374 62.300 0.007 0.000 1.171 55 V CB 0.437 32.256 31.823 -0.007 0.000 1.190 55 V HN 0.604 nan 8.190 nan 0.000 0.540 56 D N 1.236 121.652 120.400 0.026 0.000 2.144 56 D HA -0.183 4.457 4.640 0.000 0.000 0.199 56 D C 1.776 178.122 176.300 0.077 0.000 0.984 56 D CA 1.877 55.901 54.000 0.040 0.000 0.834 56 D CB 0.015 40.831 40.800 0.027 0.000 0.955 56 D HN 0.756 nan 8.370 nan 0.000 0.465 57 D N 0.872 121.318 120.400 0.077 0.000 2.221 57 D HA -0.179 4.461 4.640 0.000 0.000 0.204 57 D C 2.091 178.543 176.300 0.254 0.000 0.982 57 D CA 0.558 54.627 54.000 0.115 0.000 0.857 57 D CB -0.527 40.316 40.800 0.072 0.000 0.934 57 D HN 0.302 nan 8.370 nan 0.000 0.475 58 L N 0.293 121.625 121.223 0.182 0.000 2.478 58 L HA 0.005 4.345 4.340 0.000 0.000 0.223 58 L C 0.921 177.751 176.870 -0.067 0.000 1.140 58 L CA 0.165 55.081 54.840 0.127 0.000 0.842 58 L CB -0.308 41.740 42.059 -0.018 0.000 0.953 58 L HN -0.124 nan 8.230 nan 0.000 0.452 59 D N 1.245 121.690 120.400 0.076 0.000 2.508 59 D HA 0.204 4.844 4.640 0.000 0.000 0.224 59 D C -0.449 175.973 176.300 0.202 0.000 1.171 59 D CA -0.019 54.005 54.000 0.041 0.000 1.006 59 D CB -0.300 40.580 40.800 0.134 0.000 1.073 59 D HN 0.104 nan 8.370 nan 0.000 0.513 60 F N 0.214 120.030 119.950 -0.224 0.000 2.779 60 F HA 0.701 5.228 4.527 0.000 0.000 0.316 60 F C -1.806 173.555 175.800 -0.732 0.000 1.164 60 F CA -1.454 56.425 58.000 -0.201 0.000 0.924 60 F CB 0.941 39.919 39.000 -0.037 0.000 1.348 60 F HN -0.145 nan 8.300 nan 0.000 0.467 61 F N 1.565 121.594 119.950 0.131 0.000 2.613 61 F HA 0.763 5.290 4.527 -0.000 0.000 0.310 61 F C -0.340 175.534 175.800 0.124 0.000 1.085 61 F CA -1.062 56.931 58.000 -0.013 0.000 0.945 61 F CB 2.309 41.197 39.000 -0.188 0.000 1.298 61 F HN 0.743 nan 8.300 nan 0.000 0.455 62 I N -0.720 119.984 120.570 0.223 0.000 3.108 62 I HA 1.019 5.189 4.170 0.000 0.000 0.312 62 I C 0.385 176.512 176.117 0.017 0.000 1.095 62 I CA -0.664 60.692 61.300 0.093 0.000 1.000 62 I CB 1.758 39.644 38.000 -0.189 0.000 1.229 62 I HN 0.875 nan 8.210 nan 0.000 0.454 63 G N 2.649 111.451 108.800 0.003 0.000 2.564 63 G HA2 -0.270 3.690 3.960 0.000 0.000 0.273 63 G HA3 -0.270 3.690 3.960 0.000 0.000 0.273 63 G C 0.334 175.240 174.900 0.010 0.000 1.242 63 G CA 0.617 45.702 45.100 -0.025 0.000 0.951 63 G HN 0.866 nan 8.290 nan 0.000 0.564 64 D N 0.774 121.199 120.400 0.043 0.000 2.116 64 D HA -0.109 4.531 4.640 0.000 0.000 0.193 64 D C 2.154 178.475 176.300 0.034 0.000 0.998 64 D CA 1.790 55.828 54.000 0.063 0.000 0.836 64 D CB -0.269 40.580 40.800 0.081 0.000 0.951 64 D HN 0.736 nan 8.370 nan 0.000 0.449 65 E N 0.229 120.451 120.200 0.038 0.000 2.455 65 E HA -0.087 4.263 4.350 0.000 0.000 0.202 65 E C 1.285 177.843 176.600 -0.069 0.000 1.045 65 E CA 0.546 56.933 56.400 -0.021 0.000 0.872 65 E CB 0.039 29.771 29.700 0.053 0.000 0.792 65 E HN 0.211 nan 8.360 nan 0.000 0.542 66 A N -0.040 122.781 122.820 0.002 0.000 2.508 66 A HA 0.226 4.546 4.320 0.000 0.000 0.257 66 A C 1.624 179.207 177.584 -0.002 0.000 1.226 66 A CA -0.347 51.693 52.037 0.004 0.000 0.947 66 A CB 0.239 19.274 19.000 0.058 0.000 1.079 66 A HN 0.083 nan 8.150 nan 0.000 0.531 67 I N -0.027 120.554 120.570 0.018 0.000 2.400 67 I HA -0.102 4.068 4.170 0.000 0.000 0.248 67 I C 1.326 177.489 176.117 0.077 0.000 1.109 67 I CA 1.306 62.652 61.300 0.076 0.000 1.425 67 I CB 0.118 38.186 38.000 0.114 0.000 1.094 67 I HN 0.473 nan 8.210 nan 0.000 0.425 68 E N -0.058 120.164 120.200 0.036 0.000 2.789 68 E HA 0.154 4.504 4.350 0.000 0.000 0.208 68 E C -0.024 176.582 176.600 0.010 0.000 0.988 68 E CA -0.332 56.090 56.400 0.037 0.000 1.092 68 E CB -0.042 29.679 29.700 0.035 0.000 1.066 68 E HN -0.095 nan 8.360 nan 0.000 0.465 69 K N 2.363 122.756 120.400 -0.012 0.000 2.315 69 K HA 0.047 4.367 4.320 0.000 0.000 0.281 69 K C -1.653 175.010 176.600 0.106 0.000 1.086 69 K CA -1.424 54.844 56.287 -0.032 0.000 1.042 69 K CB 0.491 32.894 32.500 -0.161 0.000 0.949 69 K HN 0.045 nan 8.250 nan 0.000 0.450 70 P HA -0.205 nan 4.420 nan 0.000 0.219 70 P C 0.891 178.267 177.300 0.126 0.000 1.153 70 P CA 1.568 64.721 63.100 0.089 0.000 0.865 70 P CB 0.326 32.062 31.700 0.059 0.000 0.788 71 T N -3.672 111.015 114.554 0.222 0.000 3.266 71 T HA 0.229 4.579 4.350 0.000 0.000 0.278 71 T C -0.686 174.037 174.700 0.037 0.000 1.010 71 T CA -0.474 61.695 62.100 0.115 0.000 0.909 71 T CB -0.527 68.357 68.868 0.027 0.000 1.122 71 T HN -0.189 nan 8.240 nan 0.000 0.536 72 Y N 0.364 120.700 120.300 0.060 0.000 2.553 72 Y HA 0.720 5.270 4.550 -0.000 0.000 0.347 72 Y C 0.047 175.990 175.900 0.072 0.000 1.019 72 Y CA -1.752 56.400 58.100 0.085 0.000 1.032 72 Y CB 1.780 40.321 38.460 0.135 0.000 1.284 72 Y HN 0.181 nan 8.280 nan 0.000 0.466 73 A N 1.335 124.286 122.820 0.218 0.000 2.274 73 A HA 0.620 4.940 4.320 0.000 0.000 0.309 73 A C -0.291 177.375 177.584 0.137 0.000 1.226 73 A CA -0.539 51.586 52.037 0.146 0.000 0.853 73 A CB 0.027 19.085 19.000 0.097 0.000 1.146 73 A HN 0.684 nan 8.150 nan 0.000 0.518 74 T N 3.887 118.514 114.554 0.121 0.000 2.884 74 T HA 0.398 4.748 4.350 0.000 0.000 0.298 74 T C -0.000 174.707 174.700 0.011 0.000 0.998 74 T CA -0.106 62.024 62.100 0.049 0.000 1.124 74 T CB 0.380 69.326 68.868 0.131 0.000 0.931 74 T HN 0.568 nan 8.240 nan 0.000 0.531 75 K N 1.744 122.008 120.400 -0.227 0.000 2.443 75 K HA 0.409 4.729 4.320 0.000 0.000 0.251 75 K C -1.489 174.730 176.600 -0.634 0.000 0.972 75 K CA -0.717 55.455 56.287 -0.192 0.000 0.833 75 K CB 2.102 34.538 32.500 -0.108 0.000 1.317 75 K HN 0.627 nan 8.250 nan 0.000 0.441 76 W N 2.128 123.365 121.300 -0.106 0.000 2.485 76 W HA 0.346 5.006 4.660 0.000 0.000 0.297 76 W C -1.820 174.577 176.519 -0.203 0.000 0.999 76 W CA -1.715 55.531 57.345 -0.165 0.000 1.512 76 W CB 1.108 30.476 29.460 -0.153 0.000 1.322 76 W HN 0.465 nan 8.180 nan 0.000 0.419 77 P HA -0.051 nan 4.420 nan 0.000 0.231 77 P C -0.016 177.130 177.300 -0.256 0.000 1.158 77 P CA 1.285 64.237 63.100 -0.247 0.000 0.763 77 P CB 0.429 31.919 31.700 -0.349 0.000 0.805 78 I N -0.022 120.436 120.570 -0.187 0.000 2.418 78 I HA 0.332 4.502 4.170 0.000 0.000 0.287 78 I C 0.244 176.283 176.117 -0.131 0.000 1.008 78 I CA -0.892 60.302 61.300 -0.177 0.000 1.104 78 I CB 1.855 39.746 38.000 -0.182 0.000 1.264 78 I HN -0.338 nan 8.210 nan 0.000 0.438 79 R N 5.325 125.728 120.500 -0.161 0.000 2.480 79 R HA 0.372 4.712 4.340 0.000 0.000 0.306 79 R C -0.555 175.597 176.300 -0.247 0.000 0.958 79 R CA -0.819 55.100 56.100 -0.301 0.000 0.861 79 R CB 1.012 31.118 30.300 -0.323 0.000 1.171 79 R HN 0.637 nan 8.270 nan 0.000 0.445 80 H N 1.263 120.332 119.070 -0.002 0.000 2.748 80 H HA -0.185 4.371 4.556 0.000 0.000 0.322 80 H C 1.064 176.405 175.328 0.022 0.000 1.208 80 H CA 0.988 57.053 56.048 0.028 0.000 1.151 80 H CB -1.474 28.309 29.762 0.035 0.000 1.505 80 H HN 1.101 nan 8.280 nan 0.000 0.429 81 G N -0.408 108.422 108.800 0.050 0.000 2.216 81 G HA2 -0.343 3.617 3.960 0.000 0.000 0.269 81 G HA3 -0.343 3.617 3.960 0.000 0.000 0.269 81 G C 0.429 175.327 174.900 -0.002 0.000 0.981 81 G CA 0.861 45.969 45.100 0.013 0.000 0.658 81 G HN 0.610 nan 8.290 nan 0.000 0.539 82 I N 0.270 120.842 120.570 0.004 0.000 2.474 82 I HA 0.378 4.548 4.170 0.000 0.000 0.294 82 I C 0.668 176.718 176.117 -0.112 0.000 1.005 82 I CA -1.313 59.981 61.300 -0.011 0.000 1.113 82 I CB 2.159 40.197 38.000 0.064 0.000 1.289 82 I HN -0.146 nan 8.210 nan 0.000 0.436 83 V N 6.495 126.272 119.914 -0.227 0.000 2.529 83 V HA 0.018 4.138 4.120 0.000 0.000 0.292 83 V C 0.943 176.771 176.094 -0.443 0.000 1.028 83 V CA 0.406 62.394 62.300 -0.520 0.000 1.074 83 V CB 0.409 31.556 31.823 -1.128 0.000 0.958 83 V HN 0.796 nan 8.190 nan 0.000 0.481 84 E N 2.180 122.153 120.200 -0.378 0.000 2.207 84 E HA 0.071 4.421 4.350 0.000 0.000 0.197 84 E C 0.287 176.739 176.600 -0.248 0.000 0.914 84 E CA 0.012 56.296 56.400 -0.193 0.000 0.914 84 E CB 0.233 29.872 29.700 -0.100 0.000 0.893 84 E HN 0.687 nan 8.360 nan 0.000 0.479 85 D N -0.162 120.062 120.400 -0.293 0.000 2.411 85 D HA 0.050 4.690 4.640 0.000 0.000 0.225 85 D C 0.127 176.247 176.300 -0.300 0.000 1.156 85 D CA -0.350 53.528 54.000 -0.203 0.000 0.874 85 D CB 0.111 40.829 40.800 -0.138 0.000 1.034 85 D HN -0.005 nan 8.370 nan 0.000 0.502 86 W N 2.139 123.399 121.300 -0.066 0.000 2.418 86 W HA -0.058 4.601 4.660 -0.000 0.000 0.292 86 W C 1.828 178.303 176.519 -0.074 0.000 1.213 86 W CA 0.101 57.404 57.345 -0.070 0.000 1.283 86 W CB 0.065 29.456 29.460 -0.115 0.000 1.119 86 W HN 0.351 nan 8.180 nan 0.000 0.542 87 D N 0.102 120.566 120.400 0.107 0.000 2.133 87 D HA -0.168 4.472 4.640 0.000 0.000 0.195 87 D C 2.060 178.337 176.300 -0.039 0.000 0.997 87 D CA 1.374 55.389 54.000 0.026 0.000 0.840 87 D CB -0.607 40.192 40.800 -0.002 0.000 0.947 87 D HN 0.037 nan 8.370 nan 0.000 0.452 88 L N -0.143 121.031 121.223 -0.082 0.000 2.179 88 L HA 0.014 4.354 4.340 0.000 0.000 0.208 88 L C 2.154 178.945 176.870 -0.132 0.000 1.096 88 L CA 0.849 55.601 54.840 -0.147 0.000 0.779 88 L CB -0.558 41.406 42.059 -0.159 0.000 0.922 88 L HN 0.022 nan 8.230 nan 0.000 0.443 89 M N -0.474 119.047 119.600 -0.132 0.000 2.175 89 M HA -0.175 4.305 4.480 0.000 0.000 0.264 89 M C 2.176 178.518 176.300 0.070 0.000 1.063 89 M CA 1.561 56.789 55.300 -0.120 0.000 1.119 89 M CB -0.265 32.183 32.600 -0.254 0.000 1.377 89 M HN 0.301 nan 8.290 nan 0.000 0.415 90 E N -0.236 120.023 120.200 0.098 0.000 2.051 90 E HA -0.232 4.118 4.350 0.000 0.000 0.192 90 E C 2.086 178.802 176.600 0.194 0.000 0.991 90 E CA 1.544 58.049 56.400 0.176 0.000 0.799 90 E CB -0.044 29.723 29.700 0.113 0.000 0.748 90 E HN 0.541 nan 8.360 nan 0.000 0.449 91 R N -0.454 120.059 120.500 0.020 0.000 2.081 91 R HA -0.141 4.199 4.340 0.000 0.000 0.235 91 R C 2.364 178.668 176.300 0.007 0.000 1.131 91 R CA 1.377 57.410 56.100 -0.112 0.000 0.960 91 R CB -0.607 29.276 30.300 -0.695 0.000 0.856 91 R HN 0.239 nan 8.270 nan 0.000 0.436 92 F N 1.548 121.394 119.950 -0.173 0.000 2.063 92 F HA -0.327 4.201 4.527 0.000 0.000 0.298 92 F C 2.369 178.204 175.800 0.059 0.000 1.109 92 F CA 1.667 59.637 58.000 -0.051 0.000 1.212 92 F CB -0.124 38.812 39.000 -0.107 0.000 0.973 92 F HN -0.074 nan 8.300 nan 0.000 0.480 93 M N 0.368 120.134 119.600 0.277 0.000 2.106 93 M HA -0.256 4.224 4.480 0.000 0.000 0.259 93 M C 2.080 178.365 176.300 -0.024 0.000 1.068 93 M CA 1.777 57.141 55.300 0.106 0.000 1.100 93 M CB -1.273 31.430 32.600 0.171 0.000 1.351 93 M HN 0.320 nan 8.290 nan 0.000 0.404 94 E N -0.465 119.877 120.200 0.237 0.000 2.086 94 E HA -0.265 4.085 4.350 0.000 0.000 0.200 94 E C 2.052 178.798 176.600 0.244 0.000 1.012 94 E CA 1.489 58.096 56.400 0.345 0.000 0.812 94 E CB -0.195 29.797 29.700 0.488 0.000 0.743 94 E HN 0.630 nan 8.360 nan 0.000 0.453 95 Q N 0.035 119.940 119.800 0.175 0.000 2.187 95 Q HA -0.071 4.269 4.340 0.000 0.000 0.199 95 Q C 2.365 178.404 176.000 0.065 0.000 0.957 95 Q CA 0.598 56.457 55.803 0.093 0.000 0.857 95 Q CB 0.231 29.021 28.738 0.087 0.000 0.929 95 Q HN 0.138 nan 8.270 nan 0.000 0.453 96 V N 1.125 120.978 119.914 -0.101 0.000 2.287 96 V HA -0.300 3.820 4.120 0.000 0.000 0.248 96 V C 2.073 178.116 176.094 -0.085 0.000 1.053 96 V CA 1.774 63.983 62.300 -0.151 0.000 1.027 96 V CB -0.361 31.354 31.823 -0.179 0.000 0.646 96 V HN 0.324 nan 8.190 nan 0.000 0.447 97 I N -1.465 119.016 120.570 -0.148 0.000 2.141 97 I HA -0.155 4.015 4.170 0.000 0.000 0.236 97 I C 2.066 178.032 176.117 -0.252 0.000 1.071 97 I CA 1.697 62.841 61.300 -0.261 0.000 1.345 97 I CB -0.336 37.328 38.000 -0.560 0.000 1.066 97 I HN 0.190 nan 8.210 nan 0.000 0.406 98 F N 0.575 120.487 119.950 -0.062 0.000 2.780 98 F HA 0.002 4.529 4.527 0.000 0.000 0.299 98 F C 2.284 178.030 175.800 -0.090 0.000 1.146 98 F CA 0.836 58.811 58.000 -0.041 0.000 1.428 98 F CB -0.144 38.844 39.000 -0.020 0.000 1.115 98 F HN -0.025 nan 8.300 nan 0.000 0.583 99 K N -1.667 118.735 120.400 0.003 0.000 2.362 99 K HA 0.040 4.360 4.320 0.000 0.000 0.203 99 K C 1.454 177.804 176.600 -0.416 0.000 1.198 99 K CA 0.422 56.570 56.287 -0.231 0.000 0.908 99 K CB -0.040 32.234 32.500 -0.376 0.000 1.236 99 K HN 0.087 nan 8.250 nan 0.000 0.487 100 Y N 0.958 121.109 120.300 -0.249 0.000 2.230 100 Y HA 0.096 4.646 4.550 0.000 0.000 0.294 100 Y C 1.964 177.787 175.900 -0.129 0.000 1.120 100 Y CA 0.710 58.538 58.100 -0.453 0.000 1.129 100 Y CB 0.082 37.995 38.460 -0.910 0.000 1.040 100 Y HN -0.094 nan 8.280 nan 0.000 0.519 101 L N -0.566 120.698 121.223 0.069 0.000 2.240 101 L HA -0.014 4.326 4.340 0.000 0.000 0.211 101 L C 0.515 177.480 176.870 0.159 0.000 1.106 101 L CA 0.582 55.492 54.840 0.117 0.000 0.793 101 L CB -0.312 41.659 42.059 -0.147 0.000 0.927 101 L HN 0.161 nan 8.230 nan 0.000 0.446 102 R N -0.162 120.373 120.500 0.060 0.000 3.333 102 R HA -0.157 4.183 4.340 0.000 0.000 0.256 102 R C -0.139 176.208 176.300 0.079 0.000 1.010 102 R CA 0.339 56.481 56.100 0.069 0.000 0.680 102 R CB -1.860 28.499 30.300 0.098 0.000 1.102 102 R HN 0.365 nan 8.270 nan 0.000 0.440 103 A N 1.163 123.971 122.820 -0.021 0.000 2.317 103 A HA 0.418 4.738 4.320 0.000 0.000 0.327 103 A C 0.014 177.575 177.584 -0.039 0.000 1.178 103 A CA -0.634 51.395 52.037 -0.014 0.000 0.817 103 A CB 1.310 20.146 19.000 -0.274 0.000 1.189 103 A HN 0.243 nan 8.150 nan 0.000 0.489 104 E N 4.271 124.580 120.200 0.182 0.000 2.104 104 E HA 0.184 4.534 4.350 0.000 0.000 0.278 104 E C -1.552 175.186 176.600 0.229 0.000 1.127 104 E CA -2.008 54.483 56.400 0.151 0.000 0.897 104 E CB 0.650 30.467 29.700 0.194 0.000 1.043 104 E HN 0.362 nan 8.360 nan 0.000 0.410 105 P HA -0.211 nan 4.420 nan 0.000 0.217 105 P C 0.271 177.748 177.300 0.296 0.000 1.148 105 P CA 1.317 64.550 63.100 0.222 0.000 0.828 105 P CB 0.346 32.053 31.700 0.011 0.000 0.783 106 E N -0.614 119.725 120.200 0.232 0.000 2.418 106 E HA -0.097 4.253 4.350 0.000 0.000 0.197 106 E C 0.745 177.461 176.600 0.192 0.000 1.026 106 E CA 0.542 57.063 56.400 0.203 0.000 0.862 106 E CB -0.190 29.614 29.700 0.173 0.000 0.799 106 E HN 0.322 nan 8.360 nan 0.000 0.518 107 D N -0.992 119.526 120.400 0.196 0.000 2.407 107 D HA 0.065 4.705 4.640 0.000 0.000 0.208 107 D C 0.071 176.373 176.300 0.003 0.000 1.083 107 D CA 0.302 54.345 54.000 0.072 0.000 0.844 107 D CB 0.415 41.184 40.800 -0.053 0.000 0.967 107 D HN 0.159 nan 8.370 nan 0.000 0.506 108 H N -0.283 118.946 119.070 0.265 0.000 2.572 108 H HA 0.218 4.774 4.556 0.000 0.000 0.359 108 H C -0.523 175.030 175.328 0.375 0.000 1.134 108 H CA -0.572 55.631 56.048 0.258 0.000 1.187 108 H CB 1.328 31.101 29.762 0.018 0.000 1.597 108 H HN -0.115 nan 8.280 nan 0.000 0.524 109 Y N 0.846 121.329 120.300 0.306 0.000 2.300 109 Y HA 0.157 4.707 4.550 -0.000 0.000 0.328 109 Y C -0.056 175.979 175.900 0.224 0.000 1.270 109 Y CA 0.143 58.429 58.100 0.310 0.000 1.352 109 Y CB 0.552 39.158 38.460 0.242 0.000 1.286 109 Y HN 0.399 nan 8.280 nan 0.000 0.536 110 F N 2.147 122.246 119.950 0.248 0.000 2.532 110 F HA 0.525 5.052 4.527 -0.000 0.000 0.321 110 F C -0.813 175.141 175.800 0.257 0.000 1.089 110 F CA -0.925 57.173 58.000 0.162 0.000 0.926 110 F CB 1.644 40.654 39.000 0.017 0.000 1.168 110 F HN 0.177 nan 8.300 nan 0.000 0.459 111 L N 5.465 126.872 121.223 0.306 0.000 2.343 111 L HA 0.646 4.986 4.340 0.000 0.000 0.278 111 L C -1.635 175.345 176.870 0.183 0.000 0.996 111 L CA -0.272 54.748 54.840 0.300 0.000 0.831 111 L CB 0.793 42.914 42.059 0.103 0.000 1.232 111 L HN 0.570 nan 8.230 nan 0.000 0.413 112 L N 3.182 124.515 121.223 0.183 0.000 2.304 112 L HA 0.728 5.068 4.340 0.000 0.000 0.268 112 L C 0.178 177.093 176.870 0.074 0.000 1.010 112 L CA -0.710 54.205 54.840 0.125 0.000 0.813 112 L CB 2.230 44.360 42.059 0.119 0.000 1.315 112 L HN 0.611 nan 8.230 nan 0.000 0.445 113 T N -1.950 112.640 114.554 0.061 0.000 2.930 113 T HA 0.684 5.034 4.350 0.000 0.000 0.290 113 T C -0.903 173.813 174.700 0.027 0.000 1.052 113 T CA -0.761 61.358 62.100 0.032 0.000 1.017 113 T CB 2.218 71.109 68.868 0.039 0.000 1.137 113 T HN 0.761 nan 8.240 nan 0.000 0.511 114 E N 0.597 120.802 120.200 0.010 0.000 2.331 114 E HA 0.590 4.940 4.350 0.000 0.000 0.275 114 E C -3.088 173.513 176.600 0.000 0.000 0.895 114 E CA -2.448 53.962 56.400 0.016 0.000 0.753 114 E CB 2.233 31.948 29.700 0.026 0.000 1.216 114 E HN 0.433 nan 8.360 nan 0.000 0.434 115 P HA 0.224 nan 4.420 nan 0.000 0.273 115 P C -2.485 174.807 177.300 -0.013 0.000 1.250 115 P CA -1.340 61.738 63.100 -0.037 0.000 0.793 115 P CB -0.154 31.526 31.700 -0.034 0.000 1.011 116 P HA 0.198 nan 4.420 nan 0.000 0.274 116 P C -0.230 177.108 177.300 0.063 0.000 1.237 116 P CA -0.062 63.051 63.100 0.022 0.000 0.793 116 P CB 0.109 31.820 31.700 0.019 0.000 0.977 117 L N -1.640 119.628 121.223 0.075 0.000 3.938 117 L HA -0.206 4.135 4.340 0.000 0.000 0.405 117 L C -0.041 176.875 176.870 0.077 0.000 1.202 117 L CA 0.618 55.509 54.840 0.084 0.000 0.920 117 L CB -2.933 39.196 42.059 0.116 0.000 2.054 117 L HN 0.500 nan 8.230 nan 0.000 0.815 118 N N -0.142 118.600 118.700 0.069 0.000 2.473 118 N HA 0.604 5.344 4.740 0.000 0.000 0.291 118 N C 0.373 175.921 175.510 0.064 0.000 1.083 118 N CA 0.369 53.465 53.050 0.077 0.000 0.951 118 N CB 1.136 39.667 38.487 0.073 0.000 1.164 118 N HN 0.286 nan 8.380 nan 0.000 0.480 119 T N 0.699 115.290 114.554 0.062 0.000 2.849 119 T HA 0.374 4.724 4.350 0.000 0.000 0.284 119 T C -1.808 172.886 174.700 -0.011 0.000 1.004 119 T CA -1.447 60.668 62.100 0.025 0.000 1.021 119 T CB 1.330 70.208 68.868 0.016 0.000 1.013 119 T HN 0.316 nan 8.240 nan 0.000 0.527 120 P HA -0.012 nan 4.420 nan 0.000 0.220 120 P C 1.132 178.347 177.300 -0.142 0.000 1.148 120 P CA 0.810 63.878 63.100 -0.054 0.000 0.803 120 P CB 0.074 31.749 31.700 -0.041 0.000 0.782 121 E N -0.685 119.391 120.200 -0.206 0.000 2.106 121 E HA -0.140 4.210 4.350 0.000 0.000 0.192 121 E C 1.697 177.847 176.600 -0.750 0.000 0.984 121 E CA 1.171 57.294 56.400 -0.460 0.000 0.806 121 E CB -0.996 28.468 29.700 -0.394 0.000 0.750 121 E HN 0.392 nan 8.360 nan 0.000 0.458 122 N N 0.169 118.667 118.700 -0.336 0.000 2.244 122 N HA -0.098 4.642 4.740 0.000 0.000 0.183 122 N C 1.681 177.176 175.510 -0.025 0.000 1.016 122 N CA 0.492 53.498 53.050 -0.074 0.000 0.866 122 N CB 0.016 38.662 38.487 0.266 0.000 0.980 122 N HN 0.064 nan 8.380 nan 0.000 0.430 123 R N 1.196 121.662 120.500 -0.056 0.000 2.092 123 R HA -0.067 4.273 4.340 0.000 0.000 0.231 123 R C 1.656 177.936 176.300 -0.035 0.000 1.119 123 R CA 0.980 57.079 56.100 -0.001 0.000 0.970 123 R CB -0.160 30.137 30.300 -0.005 0.000 0.864 123 R HN 0.407 nan 8.270 nan 0.000 0.440 124 E N -0.084 120.025 120.200 -0.151 0.000 2.150 124 E HA -0.162 4.188 4.350 0.000 0.000 0.193 124 E C 1.701 178.269 176.600 -0.052 0.000 0.985 124 E CA 1.008 57.352 56.400 -0.094 0.000 0.814 124 E CB -0.056 29.543 29.700 -0.168 0.000 0.752 124 E HN 0.514 nan 8.360 nan 0.000 0.466 125 Y N 0.597 120.744 120.300 -0.256 0.000 2.200 125 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 125 Y C 2.738 178.477 175.900 -0.269 0.000 1.137 125 Y CA 0.714 58.495 58.100 -0.532 0.000 1.163 125 Y CB -0.040 37.542 38.460 -1.462 0.000 0.988 125 Y HN 0.027 nan 8.280 nan 0.000 0.518 126 T N 0.031 114.649 114.554 0.107 0.000 2.737 126 T HA -0.199 4.151 4.350 0.000 0.000 0.265 126 T C 2.145 176.895 174.700 0.084 0.000 1.038 126 T CA 1.182 63.426 62.100 0.240 0.000 1.144 126 T CB -0.483 68.532 68.868 0.245 0.000 0.866 126 T HN 0.452 nan 8.240 nan 0.000 0.434 127 A N 1.317 124.178 122.820 0.068 0.000 1.902 127 A HA -0.144 4.176 4.320 0.000 0.000 0.217 127 A C 2.196 179.796 177.584 0.026 0.000 1.181 127 A CA 1.942 54.009 52.037 0.050 0.000 0.623 127 A CB -0.631 18.521 19.000 0.253 0.000 0.818 127 A HN 0.628 nan 8.150 nan 0.000 0.443 128 E N -0.138 120.135 120.200 0.121 0.000 2.085 128 E HA -0.193 4.157 4.350 0.000 0.000 0.194 128 E C 1.881 178.485 176.600 0.007 0.000 0.994 128 E CA 1.414 57.892 56.400 0.130 0.000 0.801 128 E CB -0.226 29.547 29.700 0.121 0.000 0.743 128 E HN 0.681 nan 8.360 nan 0.000 0.453 129 I N 0.462 121.027 120.570 -0.009 0.000 2.142 129 I HA -0.288 3.882 4.170 0.000 0.000 0.240 129 I C 2.484 178.520 176.117 -0.136 0.000 1.078 129 I CA 0.832 62.095 61.300 -0.061 0.000 1.343 129 I CB -0.249 37.801 38.000 0.084 0.000 1.046 129 I HN 0.254 nan 8.210 nan 0.000 0.405 130 M N -0.244 119.281 119.600 -0.126 0.000 2.117 130 M HA -0.162 4.318 4.480 0.000 0.000 0.262 130 M C 2.260 178.342 176.300 -0.364 0.000 1.065 130 M CA 1.968 57.121 55.300 -0.244 0.000 1.114 130 M CB -1.230 31.057 32.600 -0.521 0.000 1.361 130 M HN 0.137 nan 8.290 nan 0.000 0.408 131 F N 0.560 120.351 119.950 -0.266 0.000 2.317 131 F HA 0.020 4.547 4.527 -0.000 0.000 0.293 131 F C 2.349 178.037 175.800 -0.187 0.000 1.085 131 F CA 0.775 58.579 58.000 -0.327 0.000 1.390 131 F CB -0.466 38.039 39.000 -0.824 0.000 1.077 131 F HN 0.237 nan 8.300 nan 0.000 0.517 132 E N -1.077 119.131 120.200 0.014 0.000 2.400 132 E HA 0.029 4.379 4.350 0.000 0.000 0.195 132 E C 1.742 178.293 176.600 -0.082 0.000 1.012 132 E CA 0.670 57.080 56.400 0.017 0.000 0.875 132 E CB 0.108 29.846 29.700 0.063 0.000 0.859 132 E HN 0.229 nan 8.360 nan 0.000 0.498 133 S N -0.133 115.427 115.700 -0.233 0.000 2.566 133 S HA 0.105 4.575 4.470 0.000 0.000 0.234 133 S C 1.126 175.467 174.600 -0.432 0.000 1.075 133 S CA 0.017 57.950 58.200 -0.445 0.000 0.926 133 S CB 0.163 62.864 63.200 -0.832 0.000 0.811 133 S HN 0.113 nan 8.310 nan 0.000 0.518 134 F N 1.973 121.922 119.950 -0.003 0.000 2.721 134 F HA 0.386 4.913 4.527 -0.000 0.000 0.301 134 F C 0.525 176.332 175.800 0.012 0.000 1.096 134 F CA -0.508 57.496 58.000 0.006 0.000 1.308 134 F CB -0.544 38.380 39.000 -0.126 0.000 1.086 134 F HN 0.005 nan 8.300 nan 0.000 0.587 135 N N -0.040 118.741 118.700 0.135 0.000 2.725 135 N HA -0.165 4.575 4.740 0.000 0.000 0.249 135 N C -0.096 175.508 175.510 0.156 0.000 1.103 135 N CA 0.868 54.009 53.050 0.151 0.000 0.707 135 N CB -2.192 36.389 38.487 0.156 0.000 1.043 135 N HN 0.244 nan 8.380 nan 0.000 0.553 136 V N -1.601 118.349 119.914 0.061 0.000 2.901 136 V HA 0.151 4.271 4.120 0.000 0.000 0.307 136 V C -0.407 175.765 176.094 0.131 0.000 1.084 136 V CA -0.529 61.798 62.300 0.045 0.000 1.184 136 V CB 0.790 32.500 31.823 -0.188 0.000 0.941 136 V HN 0.012 nan 8.190 nan 0.000 0.493 137 P HA 0.226 nan 4.420 nan 0.000 0.224 137 P C 0.606 177.723 177.300 -0.304 0.000 1.157 137 P CA 1.301 64.396 63.100 -0.008 0.000 0.799 137 P CB 0.421 32.161 31.700 0.067 0.000 0.809 138 G N -0.140 108.283 108.800 -0.628 0.000 2.733 138 G HA2 0.550 4.510 3.960 0.000 0.000 0.297 138 G HA3 0.550 4.510 3.960 0.000 0.000 0.297 138 G C -2.450 172.315 174.900 -0.226 0.000 1.422 138 G CA -0.272 44.374 45.100 -0.756 0.000 0.942 138 G HN 0.157 nan 8.290 nan 0.000 0.510 139 L N 0.849 122.109 121.223 0.061 0.000 2.409 139 L HA 0.904 5.244 4.340 0.000 0.000 0.262 139 L C -2.024 175.027 176.870 0.301 0.000 0.992 139 L CA -1.112 53.803 54.840 0.124 0.000 0.817 139 L CB 2.305 44.291 42.059 -0.121 0.000 1.350 139 L HN 0.646 nan 8.230 nan 0.000 0.411 140 Y N 4.642 125.048 120.300 0.176 0.000 2.396 140 Y HA 0.651 5.201 4.550 -0.000 0.000 0.332 140 Y C -1.435 174.592 175.900 0.211 0.000 1.034 140 Y CA -0.952 57.264 58.100 0.192 0.000 1.057 140 Y CB 1.508 40.089 38.460 0.201 0.000 1.220 140 Y HN 0.513 nan 8.280 nan 0.000 0.440 141 I N 6.450 126.827 120.570 -0.322 0.000 2.330 141 I HA 0.579 4.749 4.170 0.000 0.000 0.286 141 I C -0.028 175.789 176.117 -0.499 0.000 1.025 141 I CA -0.677 60.478 61.300 -0.242 0.000 1.197 141 I CB 0.962 38.911 38.000 -0.085 0.000 1.358 141 I HN 0.775 nan 8.210 nan 0.000 0.467 142 A N 5.989 128.623 122.820 -0.311 0.000 2.310 142 A HA 0.511 4.831 4.320 0.000 0.000 0.299 142 A C -0.249 177.286 177.584 -0.081 0.000 1.147 142 A CA -0.474 51.449 52.037 -0.189 0.000 0.818 142 A CB 1.343 20.405 19.000 0.104 0.000 1.096 142 A HN 0.550 nan 8.150 nan 0.000 0.495 143 V N 3.810 123.690 119.914 -0.057 0.000 2.455 143 V HA 0.082 4.202 4.120 0.000 0.000 0.273 143 V C 1.160 177.234 176.094 -0.033 0.000 1.045 143 V CA 0.150 62.433 62.300 -0.029 0.000 0.976 143 V CB 0.239 32.060 31.823 -0.004 0.000 0.993 143 V HN 1.068 nan 8.190 nan 0.000 0.475 144 Q N 4.929 124.712 119.800 -0.028 0.000 2.118 144 Q HA -0.282 4.058 4.340 0.000 0.000 0.211 144 Q C 2.236 178.208 176.000 -0.046 0.000 0.998 144 Q CA 2.567 58.352 55.803 -0.030 0.000 0.872 144 Q CB -0.354 28.367 28.738 -0.029 0.000 0.925 144 Q HN 1.038 nan 8.270 nan 0.000 0.414 145 A N 0.167 122.958 122.820 -0.048 0.000 1.940 145 A HA -0.174 4.146 4.320 0.000 0.000 0.219 145 A C 2.332 179.870 177.584 -0.077 0.000 1.176 145 A CA 1.694 53.700 52.037 -0.051 0.000 0.631 145 A CB -0.694 18.285 19.000 -0.035 0.000 0.814 145 A HN 0.246 nan 8.150 nan 0.000 0.446 146 V N 0.115 119.976 119.914 -0.088 0.000 2.358 146 V HA -0.229 3.891 4.120 0.000 0.000 0.246 146 V C 2.524 178.489 176.094 -0.215 0.000 1.047 146 V CA 1.765 63.982 62.300 -0.139 0.000 1.035 146 V CB -0.781 30.963 31.823 -0.132 0.000 0.658 146 V HN 0.568 nan 8.190 nan 0.000 0.452 147 L N 0.227 121.345 121.223 -0.175 0.000 2.046 147 L HA -0.165 4.175 4.340 0.000 0.000 0.208 147 L C 2.795 179.535 176.870 -0.217 0.000 1.077 147 L CA 1.565 56.276 54.840 -0.215 0.000 0.747 147 L CB -0.914 41.068 42.059 -0.129 0.000 0.896 147 L HN 0.372 nan 8.230 nan 0.000 0.432 148 A N 0.429 123.169 122.820 -0.134 0.000 1.883 148 A HA -0.199 4.121 4.320 0.000 0.000 0.217 148 A C 2.263 179.743 177.584 -0.173 0.000 1.186 148 A CA 1.545 53.528 52.037 -0.089 0.000 0.624 148 A CB -0.799 18.176 19.000 -0.041 0.000 0.822 148 A HN 0.360 nan 8.150 nan 0.000 0.444 149 L N -0.936 120.153 121.223 -0.224 0.000 2.127 149 L HA -0.230 4.110 4.340 0.000 0.000 0.211 149 L C 3.014 179.448 176.870 -0.726 0.000 1.089 149 L CA 1.068 55.735 54.840 -0.289 0.000 0.757 149 L CB -0.432 41.517 42.059 -0.183 0.000 0.899 149 L HN 0.477 nan 8.230 nan 0.000 0.434 150 A N -0.403 121.857 122.820 -0.935 0.000 1.970 150 A HA -0.009 4.311 4.320 0.000 0.000 0.216 150 A C 2.495 179.521 177.584 -0.931 0.000 1.170 150 A CA 1.223 52.262 52.037 -1.663 0.000 0.645 150 A CB -0.486 17.774 19.000 -1.233 0.000 0.816 150 A HN 0.367 nan 8.150 nan 0.000 0.447 151 A N 0.470 123.023 122.820 -0.444 0.000 1.969 151 A HA -0.067 4.253 4.320 0.000 0.000 0.218 151 A C 2.398 179.749 177.584 -0.388 0.000 1.169 151 A CA 2.039 54.004 52.037 -0.120 0.000 0.635 151 A CB -0.817 18.216 19.000 0.056 0.000 0.810 151 A HN 0.984 nan 8.150 nan 0.000 0.445 152 S N -1.699 113.771 115.700 -0.384 0.000 2.515 152 S HA -0.115 4.355 4.470 0.000 0.000 0.231 152 S C 1.366 175.975 174.600 0.015 0.000 0.987 152 S CA 0.553 58.627 58.200 -0.210 0.000 0.936 152 S CB -0.615 62.587 63.200 0.003 0.000 0.766 152 S HN 0.660 nan 8.310 nan 0.000 0.528 153 W N 2.160 123.430 121.300 -0.050 0.000 2.721 153 W HA 0.173 4.833 4.660 -0.000 0.000 0.245 153 W C 2.420 178.933 176.519 -0.009 0.000 1.276 153 W CA 0.242 57.574 57.345 -0.021 0.000 1.342 153 W CB -1.711 27.738 29.460 -0.018 0.000 1.135 153 W HN 0.390 nan 8.180 nan 0.000 0.654 154 T N -0.375 114.279 114.554 0.168 0.000 2.857 154 T HA -0.079 4.271 4.350 0.000 0.000 0.266 154 T C 1.435 176.178 174.700 0.072 0.000 1.048 154 T CA 1.129 63.298 62.100 0.115 0.000 1.139 154 T CB -0.129 68.758 68.868 0.032 0.000 0.874 154 T HN -0.016 nan 8.240 nan 0.000 0.455 158 V N -2.149 117.801 119.914 0.059 0.000 2.531 158 V HA 0.917 5.037 4.120 0.000 0.000 0.301 158 V C 0.451 176.566 176.094 0.035 0.000 1.034 158 V CA 0.065 62.402 62.300 0.061 0.000 0.865 158 V CB 1.415 33.306 31.823 0.113 0.000 0.995 158 V HN 0.176 nan 8.190 nan 0.000 0.424 159 G N 3.410 112.215 108.800 0.009 0.000 2.645 159 G HA2 0.155 4.115 3.960 0.000 0.000 0.207 159 G HA3 0.155 4.115 3.960 0.000 0.000 0.207 159 G C 0.373 175.239 174.900 -0.056 0.000 1.145 159 G CA 0.375 45.466 45.100 -0.015 0.000 0.831 159 G HN 0.765 nan 8.290 nan 0.000 0.563 160 E N 1.198 121.362 120.200 -0.059 0.000 2.115 160 E HA 0.582 4.932 4.350 0.000 0.000 0.282 160 E C 0.407 176.913 176.600 -0.158 0.000 0.987 160 E CA -0.475 55.862 56.400 -0.104 0.000 0.797 160 E CB 0.407 30.069 29.700 -0.064 0.000 1.086 160 E HN 0.359 nan 8.360 nan 0.000 0.397 161 R N 2.557 122.850 120.500 -0.345 0.000 2.390 161 R HA 0.619 4.959 4.340 0.000 0.000 0.291 161 R C 0.103 176.171 176.300 -0.386 0.000 1.070 161 R CA 0.052 55.757 56.100 -0.658 0.000 1.014 161 R CB 1.066 30.406 30.300 -1.599 0.000 1.007 161 R HN 0.616 nan 8.270 nan 0.000 0.466 162 T N 0.487 115.017 114.554 -0.041 0.000 2.883 162 T HA 0.529 4.879 4.350 0.000 0.000 0.301 162 T C -0.348 174.566 174.700 0.357 0.000 1.158 162 T CA -0.522 61.647 62.100 0.114 0.000 1.007 162 T CB 1.104 70.026 68.868 0.090 0.000 1.186 162 T HN 0.440 nan 8.240 nan 0.000 0.499 163 L N 2.539 123.899 121.223 0.229 0.000 3.017 163 L HA 0.343 4.683 4.340 0.000 0.000 0.255 163 L C 0.018 176.941 176.870 0.089 0.000 1.247 163 L CA -0.106 54.844 54.840 0.184 0.000 1.038 163 L CB 0.635 42.770 42.059 0.126 0.000 1.380 163 L HN 0.615 nan 8.230 nan 0.000 0.548 164 T N 0.209 114.822 114.554 0.097 0.000 2.815 164 T HA 0.735 5.085 4.350 0.000 0.000 0.289 164 T C 0.147 174.884 174.700 0.062 0.000 1.000 164 T CA -0.494 61.644 62.100 0.065 0.000 0.958 164 T CB 1.881 70.785 68.868 0.059 0.000 0.944 164 T HN 0.405 nan 8.240 nan 0.000 0.442 165 G N 1.549 110.371 108.800 0.038 0.000 2.441 165 G HA2 0.511 4.471 3.960 0.000 0.000 0.294 165 G HA3 0.511 4.471 3.960 0.000 0.000 0.294 165 G C -1.355 173.548 174.900 0.005 0.000 1.393 165 G CA -0.708 44.409 45.100 0.029 0.000 0.796 165 G HN 0.485 nan 8.290 nan 0.000 0.494 166 T N 0.726 115.280 114.554 -0.001 0.000 2.772 166 T HA 0.555 4.905 4.350 0.000 0.000 0.288 166 T C -0.034 174.667 174.700 0.002 0.000 0.994 166 T CA -0.285 61.807 62.100 -0.012 0.000 0.951 166 T CB 1.430 70.277 68.868 -0.035 0.000 0.933 166 T HN 0.497 nan 8.240 nan 0.000 0.447 167 V N 5.019 124.933 119.914 -0.001 0.000 2.509 167 V HA 0.450 4.570 4.120 0.000 0.000 0.284 167 V C 0.147 176.248 176.094 0.011 0.000 1.047 167 V CA -0.692 61.609 62.300 0.002 0.000 0.952 167 V CB 1.319 33.135 31.823 -0.012 0.000 0.988 167 V HN 0.808 nan 8.190 nan 0.000 0.469 168 I N 3.863 124.445 120.570 0.019 0.000 2.502 168 I HA 0.302 4.472 4.170 0.000 0.000 0.276 168 I C -0.262 175.864 176.117 0.014 0.000 1.057 168 I CA -0.119 61.200 61.300 0.032 0.000 1.163 168 I CB 0.928 38.965 38.000 0.062 0.000 1.288 168 I HN 0.597 nan 8.210 nan 0.000 0.479 169 D N 4.209 124.628 120.400 0.032 0.000 2.249 169 D HA 0.257 4.897 4.640 0.000 0.000 0.246 169 D C -0.727 175.615 176.300 0.070 0.000 1.114 169 D CA 0.235 54.249 54.000 0.024 0.000 0.854 169 D CB 1.765 42.566 40.800 0.002 0.000 1.132 169 D HN 0.326 nan 8.370 nan 0.000 0.461 170 S N 2.301 118.019 115.700 0.029 0.000 2.775 170 S HA 0.594 5.064 4.470 0.000 0.000 0.277 170 S C 0.071 174.699 174.600 0.047 0.000 1.156 170 S CA -0.582 57.664 58.200 0.075 0.000 1.081 170 S CB 0.942 64.202 63.200 0.101 0.000 1.054 170 S HN 0.553 nan 8.310 nan 0.000 0.482 171 G N 2.455 111.297 108.800 0.070 0.000 3.392 171 G HA2 0.257 4.217 3.960 0.000 0.000 0.188 171 G HA3 0.257 4.217 3.960 0.000 0.000 0.188 171 G C 0.114 175.041 174.900 0.045 0.000 1.485 171 G CA -0.025 45.107 45.100 0.053 0.000 0.943 171 G HN 0.608 nan 8.290 nan 0.000 0.627 172 D N -1.452 118.973 120.400 0.042 0.000 2.366 172 D HA 0.198 4.838 4.640 0.000 0.000 0.205 172 D C 2.013 178.292 176.300 -0.035 0.000 1.022 172 D CA 1.029 55.027 54.000 -0.003 0.000 0.868 172 D CB 0.221 41.022 40.800 0.002 0.000 0.953 172 D HN 0.326 nan 8.370 nan 0.000 0.514 173 G N -0.308 108.499 108.800 0.011 0.000 2.558 173 G HA2 0.229 4.189 3.960 0.000 0.000 0.218 173 G HA3 0.229 4.189 3.960 0.000 0.000 0.218 173 G C -0.169 174.744 174.900 0.021 0.000 1.567 173 G CA 0.105 45.221 45.100 0.025 0.000 0.950 173 G HN 0.096 nan 8.290 nan 0.000 0.517 174 V N 0.602 120.564 119.914 0.080 0.000 2.638 174 V HA 0.410 4.530 4.120 0.000 0.000 0.306 174 V C -0.156 175.967 176.094 0.048 0.000 1.052 174 V CA -0.669 61.635 62.300 0.006 0.000 0.885 174 V CB 1.776 33.572 31.823 -0.044 0.000 0.999 174 V HN 0.406 nan 8.190 nan 0.000 0.424 175 T N 4.033 118.590 114.554 0.004 0.000 2.926 175 T HA 0.292 4.642 4.350 0.000 0.000 0.307 175 T C -0.578 174.071 174.700 -0.085 0.000 1.059 175 T CA 0.398 62.543 62.100 0.076 0.000 1.122 175 T CB -0.012 68.942 68.868 0.144 0.000 0.972 175 T HN 0.669 nan 8.240 nan 0.000 0.545 176 H N 0.138 119.186 119.070 -0.036 0.000 2.538 176 H HA 0.531 5.087 4.556 0.000 0.000 0.353 176 H C -0.753 174.514 175.328 -0.102 0.000 1.109 176 H CA -0.576 55.389 56.048 -0.139 0.000 1.192 176 H CB 1.269 30.940 29.762 -0.152 0.000 1.555 176 H HN 0.279 nan 8.280 nan 0.000 0.518 177 V N 5.436 125.321 119.914 -0.047 0.000 2.313 177 V HA 0.294 4.414 4.120 0.000 0.000 0.278 177 V C -0.193 175.881 176.094 -0.034 0.000 1.017 177 V CA -0.369 61.918 62.300 -0.021 0.000 0.823 177 V CB 0.192 32.003 31.823 -0.020 0.000 1.010 177 V HN 0.611 nan 8.190 nan 0.000 0.443 178 I N 8.155 128.719 120.570 -0.011 0.000 2.382 178 I HA 0.408 4.578 4.170 0.000 0.000 0.286 178 I C -2.358 173.754 176.117 -0.009 0.000 1.002 178 I CA -1.952 59.341 61.300 -0.011 0.000 1.135 178 I CB 2.604 40.600 38.000 -0.006 0.000 1.288 178 I HN 0.390 nan 8.210 nan 0.000 0.448 179 P HA 0.240 nan 4.420 nan 0.000 0.286 179 P C -0.861 176.446 177.300 0.012 0.000 1.269 179 P CA -0.310 62.784 63.100 -0.009 0.000 0.787 179 P CB 1.873 33.563 31.700 -0.016 0.000 0.920 180 V N 3.176 123.098 119.914 0.014 0.000 2.444 180 V HA 0.618 4.738 4.120 0.000 0.000 0.294 180 V C 0.157 176.275 176.094 0.040 0.000 1.022 180 V CA -0.775 61.543 62.300 0.030 0.000 0.850 180 V CB 1.585 33.415 31.823 0.011 0.000 0.992 180 V HN 0.706 nan 8.190 nan 0.000 0.426 181 A N 3.279 126.140 122.820 0.068 0.000 2.291 181 A HA 0.739 5.059 4.320 0.000 0.000 0.311 181 A C 0.394 178.038 177.584 0.100 0.000 1.224 181 A CA -0.414 51.669 52.037 0.075 0.000 0.821 181 A CB 0.222 19.268 19.000 0.077 0.000 1.172 181 A HN 1.028 nan 8.150 nan 0.000 0.494 182 E N 1.524 121.769 120.200 0.074 0.000 2.476 182 E HA -0.273 4.077 4.350 0.000 0.000 0.251 182 E C 1.013 177.601 176.600 -0.020 0.000 1.130 182 E CA 1.126 57.567 56.400 0.067 0.000 0.736 182 E CB -1.651 28.121 29.700 0.120 0.000 1.298 182 E HN 2.230 nan 8.360 nan 0.000 0.400 183 G N -1.121 107.639 108.800 -0.068 0.000 2.176 183 G HA2 -0.350 3.610 3.960 0.000 0.000 0.253 183 G HA3 -0.350 3.610 3.960 0.000 0.000 0.253 183 G C -0.318 174.353 174.900 -0.382 0.000 0.979 183 G CA 0.502 45.459 45.100 -0.237 0.000 0.641 183 G HN 0.279 nan 8.290 nan 0.000 0.530 184 Y N 0.184 120.523 120.300 0.065 0.000 2.328 184 Y HA 0.562 5.112 4.550 -0.000 0.000 0.333 184 Y C 0.734 176.661 175.900 0.045 0.000 0.958 184 Y CA -1.157 56.982 58.100 0.065 0.000 1.167 184 Y CB 1.922 40.428 38.460 0.078 0.000 1.151 184 Y HN 0.088 nan 8.280 nan 0.000 0.470 185 V N 5.495 125.520 119.914 0.186 0.000 2.617 185 V HA -0.083 4.037 4.120 0.000 0.000 0.304 185 V C 0.612 176.772 176.094 0.110 0.000 1.040 185 V CA 0.346 62.713 62.300 0.111 0.000 1.149 185 V CB 0.085 31.959 31.823 0.084 0.000 0.914 185 V HN 0.590 nan 8.190 nan 0.000 0.487 186 I N 5.462 126.078 120.570 0.076 0.000 2.243 186 I HA 0.140 4.310 4.170 0.000 0.000 0.297 186 I C 1.768 177.917 176.117 0.053 0.000 1.161 186 I CA 0.192 61.529 61.300 0.062 0.000 1.298 186 I CB 0.227 38.254 38.000 0.044 0.000 1.475 186 I HN 0.840 nan 8.210 nan 0.000 0.561 187 G N 3.725 112.561 108.800 0.060 0.000 2.513 187 G HA2 -0.349 3.611 3.960 0.000 0.000 0.219 187 G HA3 -0.349 3.611 3.960 0.000 0.000 0.219 187 G C 1.692 176.626 174.900 0.058 0.000 1.160 187 G CA 1.262 46.398 45.100 0.061 0.000 0.767 187 G HN 0.636 nan 8.290 nan 0.000 0.571 188 S N -1.019 114.709 115.700 0.046 0.000 2.493 188 S HA -0.091 4.379 4.470 0.000 0.000 0.243 188 S C 1.752 176.377 174.600 0.041 0.000 0.991 188 S CA 1.307 59.532 58.200 0.042 0.000 0.957 188 S CB -0.550 62.669 63.200 0.031 0.000 0.756 188 S HN 0.366 nan 8.310 nan 0.000 0.521 189 C N 0.793 120.116 119.300 0.037 0.000 3.183 189 C HA 0.516 4.976 4.460 0.000 0.000 0.285 189 C C 0.865 175.870 174.990 0.025 0.000 1.313 189 C CA -1.187 57.847 59.018 0.028 0.000 1.711 189 C CB -1.158 26.591 27.740 0.015 0.000 2.135 189 C HN 0.560 nan 8.230 nan 0.000 0.651 190 I N 1.923 122.512 120.570 0.033 0.000 2.813 190 I HA 0.088 4.258 4.170 0.000 0.000 0.287 190 I C 0.132 176.252 176.117 0.006 0.000 1.196 190 I CA 1.057 62.357 61.300 0.001 0.000 1.421 190 I CB 0.321 38.330 38.000 0.015 0.000 1.365 190 I HN 0.066 nan 8.210 nan 0.000 0.591 191 K N 3.170 123.519 120.400 -0.085 0.000 2.469 191 K HA 0.546 4.866 4.320 0.000 0.000 0.254 191 K C -1.342 175.128 176.600 -0.217 0.000 0.939 191 K CA -0.770 55.511 56.287 -0.009 0.000 0.812 191 K CB 1.610 34.127 32.500 0.029 0.000 1.301 191 K HN 0.400 nan 8.250 nan 0.000 0.433 192 H N 0.707 119.695 119.070 -0.136 0.000 2.621 192 H HA 0.606 5.161 4.556 -0.000 0.000 0.360 192 H C -0.549 174.610 175.328 -0.282 0.000 1.163 192 H CA -0.627 55.247 56.048 -0.291 0.000 1.194 192 H CB 1.210 30.740 29.762 -0.386 0.000 1.649 192 H HN 0.288 nan 8.280 nan 0.000 0.532 193 I N 2.617 123.054 120.570 -0.222 0.000 2.418 193 I HA 0.228 4.398 4.170 0.000 0.000 0.287 193 I C -2.066 173.776 176.117 -0.458 0.000 1.008 193 I CA -2.183 58.878 61.300 -0.398 0.000 1.104 193 I CB 2.463 40.385 38.000 -0.131 0.000 1.264 193 I HN 0.417 nan 8.210 nan 0.000 0.438 194 P HA 0.124 nan 4.420 nan 0.000 0.285 194 P C -0.623 176.493 177.300 -0.306 0.000 1.521 194 P CA 0.687 63.505 63.100 -0.470 0.000 0.792 194 P CB -0.300 31.082 31.700 -0.529 0.000 1.613 195 I N -0.247 120.162 120.570 -0.268 0.000 2.534 195 I HA 0.624 4.794 4.170 0.000 0.000 0.288 195 I C -0.151 175.804 176.117 -0.270 0.000 1.077 195 I CA -0.541 60.599 61.300 -0.266 0.000 1.051 195 I CB 1.942 39.766 38.000 -0.293 0.000 1.234 195 I HN -0.110 nan 8.210 nan 0.000 0.425 196 A N 3.828 126.478 122.820 -0.283 0.000 2.506 196 A HA 0.691 5.011 4.320 0.000 0.000 0.305 196 A C 0.971 178.448 177.584 -0.178 0.000 1.166 196 A CA -0.081 51.848 52.037 -0.179 0.000 0.638 196 A CB -0.165 18.803 19.000 -0.053 0.000 1.336 196 A HN 0.785 nan 8.150 nan 0.000 0.493 197 G N -0.130 108.636 108.800 -0.057 0.000 2.624 197 G HA2 -0.306 3.654 3.960 0.000 0.000 0.221 197 G HA3 -0.306 3.654 3.960 0.000 0.000 0.221 197 G C 1.447 176.269 174.900 -0.131 0.000 1.169 197 G CA 1.780 46.860 45.100 -0.033 0.000 0.771 197 G HN 0.806 nan 8.290 nan 0.000 0.598 198 R N 0.047 120.407 120.500 -0.232 0.000 2.081 198 R HA -0.070 4.270 4.340 0.000 0.000 0.235 198 R C 2.321 178.183 176.300 -0.730 0.000 1.131 198 R CA 1.611 57.416 56.100 -0.491 0.000 0.960 198 R CB -0.216 29.782 30.300 -0.503 0.000 0.856 198 R HN 0.340 nan 8.270 nan 0.000 0.436 199 D N 0.285 120.409 120.400 -0.460 0.000 2.117 199 D HA -0.171 4.469 4.640 0.000 0.000 0.197 199 D C 1.915 178.130 176.300 -0.141 0.000 0.987 199 D CA 1.258 55.079 54.000 -0.299 0.000 0.829 199 D CB -0.079 40.592 40.800 -0.215 0.000 0.961 199 D HN 0.329 nan 8.370 nan 0.000 0.460 200 I N 1.111 121.596 120.570 -0.142 0.000 2.226 200 I HA -0.227 3.943 4.170 0.000 0.000 0.245 200 I C 2.406 178.579 176.117 0.092 0.000 1.100 200 I CA 0.994 62.291 61.300 -0.005 0.000 1.374 200 I CB -0.429 37.560 38.000 -0.019 0.000 1.057 200 I HN -0.033 nan 8.210 nan 0.000 0.413 201 T N 0.186 114.748 114.554 0.013 0.000 2.674 201 T HA -0.211 4.139 4.350 0.000 0.000 0.265 201 T C 1.823 176.639 174.700 0.192 0.000 1.039 201 T CA 1.532 63.675 62.100 0.071 0.000 1.150 201 T CB -0.605 68.276 68.868 0.023 0.000 0.864 201 T HN 0.332 nan 8.240 nan 0.000 0.427 202 Y N -0.104 120.241 120.300 0.075 0.000 2.151 202 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 202 Y C 2.379 178.357 175.900 0.130 0.000 1.166 202 Y CA 0.714 58.860 58.100 0.077 0.000 1.163 202 Y CB -0.380 38.119 38.460 0.065 0.000 0.974 202 Y HN 0.135 nan 8.280 nan 0.000 0.511 203 F N 0.792 120.831 119.950 0.149 0.000 2.060 203 F HA -0.226 4.301 4.527 0.001 0.000 0.295 203 F C 2.139 177.971 175.800 0.054 0.000 1.120 203 F CA 1.143 59.191 58.000 0.080 0.000 1.205 203 F CB -0.846 38.179 39.000 0.042 0.000 0.986 203 F HN -0.106 nan 8.300 nan 0.000 0.470 204 I N 0.225 120.775 120.570 -0.033 0.000 2.248 204 I HA -0.370 3.800 4.170 0.000 0.000 0.248 204 I C 2.554 178.609 176.117 -0.103 0.000 1.107 204 I CA 1.769 62.978 61.300 -0.152 0.000 1.373 204 I CB -0.668 37.317 38.000 -0.026 0.000 1.055 204 I HN 0.365 nan 8.210 nan 0.000 0.418 205 Q N 0.954 120.753 119.800 -0.000 0.000 2.030 205 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 205 Q C 2.215 178.197 176.000 -0.030 0.000 0.986 205 Q CA 1.852 57.663 55.803 0.012 0.000 0.843 205 Q CB -0.040 28.741 28.738 0.072 0.000 0.904 205 Q HN 0.555 nan 8.270 nan 0.000 0.420 206 Q N 0.241 120.020 119.800 -0.034 0.000 2.002 206 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 206 Q C 2.368 178.307 176.000 -0.102 0.000 0.988 206 Q CA 1.733 57.508 55.803 -0.047 0.000 0.843 206 Q CB -0.276 28.460 28.738 -0.004 0.000 0.908 206 Q HN 0.426 nan 8.270 nan 0.000 0.420 207 L N 0.462 121.555 121.223 -0.216 0.000 2.089 207 L HA -0.274 4.066 4.340 0.000 0.000 0.213 207 L C 2.395 179.197 176.870 -0.114 0.000 1.079 207 L CA 1.134 55.847 54.840 -0.212 0.000 0.758 207 L CB -0.481 41.367 42.059 -0.352 0.000 0.891 207 L HN 0.281 nan 8.230 nan 0.000 0.433 208 L N -1.106 120.059 121.223 -0.096 0.000 2.044 208 L HA -0.150 4.190 4.340 0.000 0.000 0.205 208 L C 2.848 179.697 176.870 -0.036 0.000 1.075 208 L CA 1.039 55.847 54.840 -0.053 0.000 0.747 208 L CB -0.351 41.690 42.059 -0.031 0.000 0.903 208 L HN 0.156 nan 8.230 nan 0.000 0.435 209 R N -0.004 120.474 120.500 -0.037 0.000 2.091 209 R HA -0.182 4.158 4.340 0.000 0.000 0.238 209 R C 1.866 178.149 176.300 -0.027 0.000 1.136 209 R CA 1.684 57.766 56.100 -0.030 0.000 0.959 209 R CB -0.431 29.852 30.300 -0.029 0.000 0.856 209 R HN 0.405 nan 8.270 nan 0.000 0.437 210 D N -0.401 119.981 120.400 -0.030 0.000 2.144 210 D HA -0.161 4.479 4.640 0.000 0.000 0.199 210 D C 1.873 178.163 176.300 -0.015 0.000 0.984 210 D CA 1.153 55.140 54.000 -0.022 0.000 0.834 210 D CB -0.066 40.721 40.800 -0.023 0.000 0.955 210 D HN 0.237 nan 8.370 nan 0.000 0.465 211 R N 0.063 120.552 120.500 -0.018 0.000 2.087 211 R HA 0.006 4.346 4.340 0.000 0.000 0.213 211 R C 0.349 176.642 176.300 -0.011 0.000 1.137 211 R CA 0.257 56.350 56.100 -0.013 0.000 1.022 211 R CB 0.472 30.759 30.300 -0.021 0.000 0.920 211 R HN -0.044 nan 8.270 nan 0.000 0.451 212 E N 1.323 121.517 120.200 -0.011 0.000 2.345 212 E HA 0.218 4.568 4.350 0.000 0.000 0.259 212 E C -0.348 176.250 176.600 -0.003 0.000 1.117 212 E CA -0.245 56.157 56.400 0.003 0.000 0.913 212 E CB 1.821 31.535 29.700 0.022 0.000 1.057 212 E HN 0.183 nan 8.360 nan 0.000 0.432 213 V N -3.516 116.400 119.914 0.003 0.000 3.130 213 V HA 0.845 4.965 4.120 0.000 0.000 0.310 213 V C 0.689 176.771 176.094 -0.019 0.000 1.158 213 V CA -0.061 62.230 62.300 -0.016 0.000 1.029 213 V CB 1.365 33.182 31.823 -0.011 0.000 1.057 213 V HN 0.789 nan 8.190 nan 0.000 0.436 214 G N 1.361 110.122 108.800 -0.064 0.000 2.254 214 G HA2 -0.190 3.770 3.960 0.000 0.000 0.225 214 G HA3 -0.190 3.770 3.960 0.000 0.000 0.225 214 G C 0.067 174.766 174.900 -0.336 0.000 1.003 214 G CA -0.032 45.007 45.100 -0.101 0.000 0.622 214 G HN 1.085 nan 8.290 nan 0.000 0.507 215 I N 3.516 123.882 120.570 -0.340 0.000 2.578 215 I HA 0.191 4.361 4.170 0.000 0.000 0.286 215 I C -1.794 174.064 176.117 -0.432 0.000 1.126 215 I CA -1.407 59.556 61.300 -0.563 0.000 1.380 215 I CB 0.575 38.451 38.000 -0.207 0.000 1.408 215 I HN -0.051 nan 8.210 nan 0.000 0.532 216 P HA 0.040 nan 4.420 nan 0.000 0.262 216 P C -1.973 175.241 177.300 -0.143 0.000 1.199 216 P CA -0.828 62.115 63.100 -0.261 0.000 0.763 216 P CB 0.180 31.755 31.700 -0.209 0.000 0.790 217 P HA -0.209 nan 4.420 nan 0.000 0.216 217 P C 1.023 178.305 177.300 -0.030 0.000 1.150 217 P CA 1.450 64.516 63.100 -0.056 0.000 0.843 217 P CB -0.051 31.621 31.700 -0.045 0.000 0.787 218 E N -0.748 119.439 120.200 -0.022 0.000 2.472 218 E HA -0.112 4.238 4.350 0.000 0.000 0.200 218 E C 0.875 177.490 176.600 0.025 0.000 1.046 218 E CA 0.886 57.289 56.400 0.005 0.000 0.871 218 E CB -0.277 29.430 29.700 0.012 0.000 0.806 218 E HN 0.533 nan 8.360 nan 0.000 0.533 219 Q N -0.855 118.956 119.800 0.018 0.000 2.089 219 Q HA 0.202 4.542 4.340 0.000 0.000 0.248 219 Q C 1.274 177.310 176.000 0.059 0.000 0.828 219 Q CA -0.095 55.745 55.803 0.063 0.000 1.102 219 Q CB 0.901 29.703 28.738 0.107 0.000 1.221 219 Q HN -0.051 nan 8.270 nan 0.000 0.455 220 S N 0.739 116.453 115.700 0.023 0.000 2.359 220 S HA -0.100 4.370 4.470 0.000 0.000 0.224 220 S C 1.640 176.275 174.600 0.059 0.000 1.035 220 S CA 1.233 59.446 58.200 0.022 0.000 1.018 220 S CB 0.057 63.256 63.200 -0.001 0.000 0.876 220 S HN 0.455 nan 8.310 nan 0.000 0.448 221 L N 1.201 122.466 121.223 0.070 0.000 1.973 221 L HA -0.100 4.240 4.340 0.000 0.000 0.208 221 L C 2.737 179.670 176.870 0.105 0.000 1.073 221 L CA 1.992 56.890 54.840 0.098 0.000 0.746 221 L CB -0.763 41.360 42.059 0.107 0.000 0.891 221 L HN 0.478 nan 8.230 nan 0.000 0.433 222 E N -0.413 119.856 120.200 0.115 0.000 2.164 222 E HA -0.312 4.038 4.350 0.000 0.000 0.206 222 E C 1.835 178.525 176.600 0.148 0.000 1.032 222 E CA 2.402 58.884 56.400 0.136 0.000 0.832 222 E CB -0.008 29.786 29.700 0.156 0.000 0.742 222 E HN 0.486 nan 8.360 nan 0.000 0.460 223 T N 0.607 115.263 114.554 0.171 0.000 2.701 223 T HA -0.106 4.244 4.350 0.000 0.000 0.263 223 T C 1.891 176.600 174.700 0.014 0.000 1.040 223 T CA 1.605 63.804 62.100 0.165 0.000 1.147 223 T CB -0.494 68.517 68.868 0.240 0.000 0.865 223 T HN 0.417 nan 8.240 nan 0.000 0.426 224 A N 2.020 124.868 122.820 0.046 0.000 1.849 224 A HA -0.242 4.078 4.320 0.000 0.000 0.217 224 A C 2.220 179.827 177.584 0.039 0.000 1.202 224 A CA 2.437 54.493 52.037 0.033 0.000 0.629 224 A CB -0.801 18.238 19.000 0.066 0.000 0.834 224 A HN 0.525 nan 8.150 nan 0.000 0.447 225 K N -0.428 120.010 120.400 0.063 0.000 2.074 225 K HA -0.159 4.161 4.320 0.000 0.000 0.209 225 K C 2.109 178.736 176.600 0.044 0.000 1.048 225 K CA 1.530 57.856 56.287 0.066 0.000 0.926 225 K CB -0.383 32.163 32.500 0.077 0.000 0.713 225 K HN 0.392 nan 8.250 nan 0.000 0.444 226 A N 0.596 123.429 122.820 0.022 0.000 1.902 226 A HA -0.109 4.211 4.320 0.000 0.000 0.217 226 A C 2.245 179.803 177.584 -0.044 0.000 1.181 226 A CA 1.729 53.761 52.037 -0.010 0.000 0.623 226 A CB -0.596 18.401 19.000 -0.006 0.000 0.818 226 A HN 0.190 nan 8.150 nan 0.000 0.443 227 V N 0.333 120.202 119.914 -0.075 0.000 2.358 227 V HA -0.249 3.871 4.120 0.000 0.000 0.246 227 V C 2.532 178.737 176.094 0.185 0.000 1.047 227 V CA 2.295 64.651 62.300 0.094 0.000 1.035 227 V CB -0.666 31.142 31.823 -0.025 0.000 0.658 227 V HN 0.716 nan 8.190 nan 0.000 0.452 228 K N 0.356 120.837 120.400 0.135 0.000 2.032 228 K HA -0.246 4.074 4.320 0.000 0.000 0.209 228 K C 2.053 178.794 176.600 0.235 0.000 1.048 228 K CA 2.121 58.540 56.287 0.221 0.000 0.927 228 K CB -0.141 32.489 32.500 0.218 0.000 0.712 228 K HN 0.589 nan 8.250 nan 0.000 0.441 229 E N -0.327 119.932 120.200 0.098 0.000 2.152 229 E HA -0.112 4.238 4.350 0.000 0.000 0.192 229 E C 2.092 178.670 176.600 -0.036 0.000 0.983 229 E CA 0.782 57.186 56.400 0.007 0.000 0.818 229 E CB 0.150 29.829 29.700 -0.035 0.000 0.758 229 E HN 0.289 nan 8.360 nan 0.000 0.467 230 R N -0.951 119.489 120.500 -0.100 0.000 2.237 230 R HA 0.071 4.411 4.340 0.000 0.000 0.195 230 R C 0.910 176.890 176.300 -0.534 0.000 0.956 230 R CA 0.571 56.460 56.100 -0.352 0.000 1.029 230 R CB 0.408 30.384 30.300 -0.540 0.000 0.972 230 R HN 0.192 nan 8.270 nan 0.000 0.493 231 Y N -0.890 119.499 120.300 0.148 0.000 2.585 231 Y HA 0.301 4.850 4.550 -0.000 0.000 0.272 231 Y C 0.927 177.036 175.900 0.348 0.000 1.119 231 Y CA -0.455 57.776 58.100 0.218 0.000 1.255 231 Y CB 0.290 38.853 38.460 0.171 0.000 1.284 231 Y HN -0.209 nan 8.280 nan 0.000 0.499 232 S N 1.307 117.273 115.700 0.444 0.000 2.572 232 S HA 0.248 4.718 4.470 0.000 0.000 0.267 232 S C -0.840 174.106 174.600 0.576 0.000 1.361 232 S CA 0.241 58.683 58.200 0.404 0.000 1.009 232 S CB -0.031 63.386 63.200 0.361 0.000 0.888 232 S HN 0.394 nan 8.310 nan 0.000 0.553 233 Y N -3.303 117.200 120.300 0.338 0.000 2.765 233 Y HA 0.519 5.069 4.550 -0.000 0.000 0.350 233 Y C -1.694 174.369 175.900 0.272 0.000 1.196 233 Y CA -1.486 56.823 58.100 0.348 0.000 1.119 233 Y CB 0.239 38.894 38.460 0.324 0.000 1.368 233 Y HN 0.281 nan 8.280 nan 0.000 0.463 234 V N 2.908 123.087 119.914 0.441 0.000 2.432 234 V HA 0.466 4.586 4.120 0.000 0.000 0.275 234 V C 0.683 176.954 176.094 0.296 0.000 1.043 234 V CA -0.414 62.050 62.300 0.274 0.000 0.925 234 V CB 0.461 32.449 31.823 0.275 0.000 0.985 234 V HN 1.109 nan 8.190 nan 0.000 0.466 235 C N 4.905 124.283 119.300 0.130 0.000 2.325 235 C HA 0.700 5.160 4.460 0.000 0.000 0.370 235 C C -1.209 173.742 174.990 -0.065 0.000 1.217 235 C CA -1.449 57.619 59.018 0.084 0.000 2.254 235 C CB 1.404 29.071 27.740 -0.122 0.000 2.282 235 C HN 0.683 nan 8.230 nan 0.000 0.564 236 P HA 0.230 nan 4.420 nan 0.000 0.238 236 P C -0.700 176.525 177.300 -0.124 0.000 1.183 236 P CA 1.155 64.186 63.100 -0.116 0.000 0.813 236 P CB 0.120 31.775 31.700 -0.075 0.000 0.944 237 D N -1.631 118.688 120.400 -0.134 0.000 2.861 237 D HA 0.164 4.804 4.640 0.000 0.000 0.216 237 D C 0.762 176.963 176.300 -0.165 0.000 1.323 237 D CA -0.393 53.541 54.000 -0.109 0.000 0.917 237 D CB 0.762 41.513 40.800 -0.081 0.000 1.582 237 D HN -0.302 nan 8.370 nan 0.000 0.576 238 L N 2.565 123.741 121.223 -0.079 0.000 1.971 238 L HA -0.190 4.150 4.340 0.000 0.000 0.215 238 L C 2.530 179.396 176.870 -0.007 0.000 1.072 238 L CA 1.892 56.699 54.840 -0.055 0.000 0.758 238 L CB -0.811 41.374 42.059 0.209 0.000 0.889 238 L HN 0.582 nan 8.230 nan 0.000 0.433 239 V N -2.096 117.866 119.914 0.079 0.000 2.252 239 V HA -0.327 3.793 4.120 0.000 0.000 0.249 239 V C 2.338 178.436 176.094 0.006 0.000 1.056 239 V CA 2.034 64.390 62.300 0.093 0.000 1.022 239 V CB -1.030 30.814 31.823 0.035 0.000 0.641 239 V HN 0.409 nan 8.190 nan 0.000 0.445 240 K N 0.022 120.379 120.400 -0.072 0.000 2.103 240 K HA -0.232 4.088 4.320 0.000 0.000 0.207 240 K C 2.259 178.724 176.600 -0.225 0.000 1.048 240 K CA 2.030 58.248 56.287 -0.115 0.000 0.930 240 K CB -0.227 32.207 32.500 -0.110 0.000 0.716 240 K HN 0.567 nan 8.250 nan 0.000 0.444 241 E N 0.193 120.146 120.200 -0.412 0.000 2.076 241 E HA -0.081 4.269 4.350 0.000 0.000 0.190 241 E C 1.560 177.831 176.600 -0.550 0.000 0.979 241 E CA 0.956 56.918 56.400 -0.731 0.000 0.807 241 E CB -0.083 28.717 29.700 -1.501 0.000 0.761 241 E HN 0.119 nan 8.360 nan 0.000 0.454 242 F N 1.392 121.122 119.950 -0.367 0.000 2.095 242 F HA -0.200 4.326 4.527 -0.000 0.000 0.298 242 F C 2.279 178.069 175.800 -0.016 0.000 1.104 242 F CA 1.473 59.397 58.000 -0.128 0.000 1.232 242 F CB -0.780 38.122 39.000 -0.163 0.000 0.987 242 F HN 0.174 nan 8.300 nan 0.000 0.475 243 N N 1.137 119.915 118.700 0.129 0.000 2.000 243 N HA -0.242 4.498 4.740 0.000 0.000 0.198 243 N C 1.832 177.388 175.510 0.077 0.000 1.057 243 N CA 1.989 55.089 53.050 0.084 0.000 0.858 243 N CB -0.335 38.164 38.487 0.021 0.000 1.057 243 N HN 0.238 nan 8.380 nan 0.000 0.423 244 K N -0.386 119.984 120.400 -0.049 0.000 2.071 244 K HA -0.238 4.082 4.320 0.000 0.000 0.217 244 K C 2.305 178.883 176.600 -0.037 0.000 1.054 244 K CA 2.163 58.349 56.287 -0.168 0.000 0.937 244 K CB -0.557 31.544 32.500 -0.664 0.000 0.719 244 K HN 0.420 nan 8.250 nan 0.000 0.454 245 Y N 0.966 121.180 120.300 -0.144 0.000 2.224 245 Y HA -0.220 4.330 4.550 0.000 0.000 0.289 245 Y C 2.111 178.139 175.900 0.213 0.000 1.146 245 Y CA 0.804 58.989 58.100 0.141 0.000 1.182 245 Y CB 0.013 38.693 38.460 0.367 0.000 0.983 245 Y HN 0.152 nan 8.280 nan 0.000 0.524 246 D N -1.327 119.300 120.400 0.379 0.000 2.194 246 D HA -0.082 4.558 4.640 0.000 0.000 0.204 246 D C 1.988 178.396 176.300 0.179 0.000 0.964 246 D CA 1.172 55.336 54.000 0.273 0.000 0.846 246 D CB -0.293 40.656 40.800 0.248 0.000 0.962 246 D HN 0.211 nan 8.370 nan 0.000 0.490 247 T N 0.004 114.652 114.554 0.156 0.000 2.684 247 T HA -0.105 4.245 4.350 0.000 0.000 0.253 247 T C 0.817 175.598 174.700 0.135 0.000 1.057 247 T CA 0.936 63.108 62.100 0.121 0.000 1.162 247 T CB -0.130 68.797 68.868 0.098 0.000 0.868 247 T HN -0.058 nan 8.240 nan 0.000 0.409 248 D N 0.612 121.116 120.400 0.174 0.000 3.179 248 D HA 0.317 4.957 4.640 0.000 0.000 0.267 248 D C 1.520 177.970 176.300 0.251 0.000 1.348 248 D CA -0.206 53.917 54.000 0.205 0.000 0.897 248 D CB -0.380 40.577 40.800 0.262 0.000 1.062 248 D HN 0.317 nan 8.370 nan 0.000 0.494 249 G N -0.028 108.887 108.800 0.192 0.000 2.545 249 G HA2 -0.364 3.596 3.960 0.000 0.000 0.222 249 G HA3 -0.364 3.596 3.960 0.000 0.000 0.222 249 G C 1.580 176.548 174.900 0.114 0.000 1.126 249 G CA 1.149 46.350 45.100 0.168 0.000 0.754 249 G HN 0.442 nan 8.290 nan 0.000 0.583 250 S N 0.133 115.885 115.700 0.086 0.000 2.374 250 S HA -0.156 4.314 4.470 0.000 0.000 0.227 250 S C 2.360 176.949 174.600 -0.019 0.000 1.037 250 S CA 2.095 60.314 58.200 0.032 0.000 1.024 250 S CB -0.188 63.029 63.200 0.028 0.000 0.861 250 S HN 0.306 nan 8.310 nan 0.000 0.456 251 K N -0.556 119.829 120.400 -0.025 0.000 2.305 251 K HA 0.150 4.470 4.320 0.000 0.000 0.199 251 K C 1.069 177.344 176.600 -0.542 0.000 1.047 251 K CA 0.739 56.867 56.287 -0.265 0.000 0.976 251 K CB -0.156 32.158 32.500 -0.310 0.000 0.765 251 K HN 0.595 nan 8.250 nan 0.000 0.474 252 W N -0.318 120.836 121.300 -0.244 0.000 2.901 252 W HA 0.319 4.979 4.660 0.001 0.000 0.281 252 W C -0.268 176.015 176.519 -0.394 0.000 1.167 252 W CA -0.557 56.504 57.345 -0.474 0.000 1.506 252 W CB 0.439 29.213 29.460 -1.142 0.000 0.985 252 W HN -0.270 nan 8.180 nan 0.000 0.590 253 I N 3.276 123.821 120.570 -0.041 0.000 2.379 253 I HA 0.125 4.295 4.170 0.000 0.000 0.290 253 I C 0.217 176.323 176.117 -0.017 0.000 1.063 253 I CA -0.479 60.824 61.300 0.006 0.000 1.351 253 I CB -0.220 37.796 38.000 0.027 0.000 1.410 253 I HN -0.241 nan 8.210 nan 0.000 0.505 254 K N 6.430 126.805 120.400 -0.041 0.000 2.123 254 K HA 0.420 4.740 4.320 0.000 0.000 0.259 254 K C 0.079 176.601 176.600 -0.130 0.000 0.960 254 K CA -0.749 55.486 56.287 -0.085 0.000 0.872 254 K CB 1.745 34.162 32.500 -0.138 0.000 1.079 254 K HN 0.429 nan 8.250 nan 0.000 0.440 255 Q N 1.465 121.233 119.800 -0.053 0.000 2.214 255 Q HA 0.353 4.693 4.340 0.000 0.000 0.251 255 Q C -0.910 175.123 176.000 0.055 0.000 0.936 255 Q CA -0.782 55.014 55.803 -0.011 0.000 0.894 255 Q CB 1.227 29.969 28.738 0.007 0.000 1.252 255 Q HN 0.591 nan 8.270 nan 0.000 0.448 256 Y N 0.519 120.781 120.300 -0.062 0.000 2.332 256 Y HA 0.333 4.883 4.550 0.000 0.000 0.325 256 Y C -1.156 174.719 175.900 -0.040 0.000 1.054 256 Y CA -0.498 57.598 58.100 -0.006 0.000 1.119 256 Y CB 1.524 39.987 38.460 0.005 0.000 1.168 256 Y HN 0.766 nan 8.280 nan 0.000 0.439 257 T N 1.925 116.088 114.554 -0.651 0.000 2.943 257 T HA 0.979 5.329 4.350 0.000 0.000 0.284 257 T C 0.108 174.123 174.700 -1.141 0.000 1.015 257 T CA -0.244 61.421 62.100 -0.726 0.000 1.042 257 T CB 1.909 70.542 68.868 -0.392 0.000 1.055 257 T HN 1.081 nan 8.240 nan 0.000 0.500 258 G N -0.957 107.106 108.800 -1.229 0.000 2.663 258 G HA2 0.744 4.704 3.960 0.000 0.000 0.299 258 G HA3 0.744 4.704 3.960 0.000 0.000 0.299 258 G C -1.496 172.890 174.900 -0.856 0.000 1.372 258 G CA -0.346 44.053 45.100 -1.168 0.000 0.781 258 G HN 1.366 nan 8.290 nan 0.000 0.491 259 I N -0.156 120.196 120.570 -0.364 0.000 2.608 259 I HA 0.778 4.948 4.170 0.000 0.000 0.295 259 I C -0.045 176.203 176.117 0.218 0.000 1.049 259 I CA -1.387 59.884 61.300 -0.048 0.000 1.063 259 I CB 1.577 39.556 38.000 -0.035 0.000 1.248 259 I HN 0.657 nan 8.210 nan 0.000 0.424 260 N N 3.031 121.891 118.700 0.266 0.000 2.399 260 N HA 0.530 5.270 4.740 0.000 0.000 0.250 260 N C 1.095 176.685 175.510 0.133 0.000 1.272 260 N CA 0.791 53.980 53.050 0.231 0.000 0.928 260 N CB 2.023 40.606 38.487 0.159 0.000 1.158 260 N HN 0.938 nan 8.380 nan 0.000 0.463 261 A N 2.785 125.666 122.820 0.102 0.000 1.850 261 A HA 0.166 4.486 4.320 0.000 0.000 0.212 261 A C 1.539 179.155 177.584 0.052 0.000 1.208 261 A CA 1.547 53.628 52.037 0.072 0.000 0.609 261 A CB -0.860 18.178 19.000 0.064 0.000 0.860 261 A HN 0.690 nan 8.150 nan 0.000 0.448 262 I N -0.226 120.370 120.570 0.044 0.000 2.410 262 I HA 0.654 4.824 4.170 0.000 0.000 0.288 262 I C 0.773 176.909 176.117 0.033 0.000 1.106 262 I CA 0.845 62.165 61.300 0.032 0.000 1.389 262 I CB -0.731 37.284 38.000 0.024 0.000 1.561 262 I HN 0.542 nan 8.210 nan 0.000 0.605 263 S N 0.296 116.020 115.700 0.039 0.000 1.491 263 S HA -0.018 4.452 4.470 0.000 0.000 0.162 263 S C 1.111 175.737 174.600 0.043 0.000 0.631 263 S CA 0.840 59.064 58.200 0.039 0.000 1.580 263 S CB -0.555 62.672 63.200 0.045 0.000 0.891 263 S HN 0.771 nan 8.310 nan 0.000 0.324 264 K N 0.316 120.748 120.400 0.054 0.000 3.495 264 K HA -0.150 4.170 4.320 0.000 0.000 0.315 264 K C -0.776 175.849 176.600 0.043 0.000 1.301 264 K CA 1.439 57.753 56.287 0.045 0.000 0.985 264 K CB -1.079 31.437 32.500 0.027 0.000 1.244 264 K HN 0.256 nan 8.250 nan 0.000 0.433 265 K N 2.543 122.978 120.400 0.058 0.000 2.402 265 K HA 0.048 4.368 4.320 0.000 0.000 0.285 265 K C 0.168 176.814 176.600 0.078 0.000 1.054 265 K CA 0.260 56.580 56.287 0.055 0.000 1.001 265 K CB 0.769 33.303 32.500 0.057 0.000 0.946 265 K HN 0.212 nan 8.250 nan 0.000 0.473 266 E N 3.274 123.484 120.200 0.016 0.000 2.480 266 E HA -0.050 4.300 4.350 0.000 0.000 0.258 266 E C -0.800 175.807 176.600 0.011 0.000 0.984 266 E CA -0.007 56.359 56.400 -0.057 0.000 0.930 266 E CB 0.172 29.816 29.700 -0.094 0.000 0.936 266 E HN 0.300 nan 8.360 nan 0.000 0.466 267 F N 2.205 122.124 119.950 -0.051 0.000 2.482 267 F HA 0.545 5.072 4.527 -0.000 0.000 0.331 267 F C -0.620 175.140 175.800 -0.067 0.000 1.115 267 F CA -1.082 56.894 58.000 -0.040 0.000 0.955 267 F CB 1.206 40.197 39.000 -0.016 0.000 1.136 267 F HN 0.186 nan 8.300 nan 0.000 0.452 268 S N 5.303 121.088 115.700 0.141 0.000 2.578 268 S HA 0.925 5.395 4.470 0.000 0.000 0.301 268 S C -0.645 174.059 174.600 0.173 0.000 1.091 268 S CA -0.600 57.634 58.200 0.056 0.000 1.032 268 S CB 1.815 65.016 63.200 0.001 0.000 1.064 268 S HN 1.205 nan 8.310 nan 0.000 0.508 269 I N -1.839 118.824 120.570 0.155 0.000 3.004 269 I HA 0.606 4.776 4.170 0.000 0.000 0.305 269 I C -1.855 174.322 176.117 0.100 0.000 1.312 269 I CA -0.956 60.438 61.300 0.157 0.000 0.992 269 I CB 2.082 40.228 38.000 0.243 0.000 1.282 269 I HN 0.400 nan 8.210 nan 0.000 0.449 270 D N 2.873 123.303 120.400 0.049 0.000 2.253 270 D HA 0.551 5.191 4.640 0.000 0.000 0.249 270 D C -0.757 175.525 176.300 -0.030 0.000 1.049 270 D CA -0.174 53.827 54.000 0.002 0.000 0.929 270 D CB 2.871 43.664 40.800 -0.011 0.000 1.176 270 D HN 0.327 nan 8.370 nan 0.000 0.437 271 V N 1.206 121.067 119.914 -0.088 0.000 2.448 271 V HA 0.654 4.774 4.120 0.000 0.000 0.295 271 V C 0.794 176.865 176.094 -0.039 0.000 1.025 271 V CA -0.307 61.917 62.300 -0.126 0.000 0.859 271 V CB 1.518 33.133 31.823 -0.347 0.000 0.988 271 V HN 0.734 nan 8.190 nan 0.000 0.431 272 G N 1.839 110.620 108.800 -0.032 0.000 3.359 272 G HA2 0.225 4.185 3.960 0.000 0.000 0.187 272 G HA3 0.225 4.185 3.960 0.000 0.000 0.187 272 G C 0.615 175.516 174.900 0.001 0.000 1.294 272 G CA -0.094 45.037 45.100 0.051 0.000 0.769 272 G HN 0.541 nan 8.290 nan 0.000 0.733 273 Y N 2.086 122.274 120.300 -0.187 0.000 2.133 273 Y HA -0.308 4.242 4.550 0.001 0.000 0.279 273 Y C 3.129 178.487 175.900 -0.903 0.000 1.209 273 Y CA 1.654 59.292 58.100 -0.769 0.000 1.152 273 Y CB -0.122 38.094 38.460 -0.406 0.000 0.961 273 Y HN 0.469 nan 8.280 nan 0.000 0.512 274 E N 1.583 121.593 120.200 -0.317 0.000 2.233 274 E HA -0.271 4.079 4.350 0.000 0.000 0.199 274 E C 1.763 178.203 176.600 -0.266 0.000 1.004 274 E CA 1.505 57.724 56.400 -0.301 0.000 0.819 274 E CB -0.659 28.925 29.700 -0.194 0.000 0.738 274 E HN 0.571 nan 8.360 nan 0.000 0.478 275 R N 0.136 120.526 120.500 -0.184 0.000 2.096 275 R HA -0.156 4.184 4.340 0.000 0.000 0.240 275 R C 2.533 178.660 176.300 -0.288 0.000 1.139 275 R CA 2.386 58.471 56.100 -0.025 0.000 0.952 275 R CB -0.557 29.937 30.300 0.324 0.000 0.854 275 R HN 0.485 nan 8.270 nan 0.000 0.436 276 F N -2.130 117.543 119.950 -0.461 0.000 2.678 276 F HA 0.260 4.787 4.527 -0.000 0.000 0.291 276 F C 1.668 177.299 175.800 -0.283 0.000 1.123 276 F CA -0.132 57.504 58.000 -0.608 0.000 1.395 276 F CB -0.353 38.205 39.000 -0.738 0.000 1.121 276 F HN -0.179 nan 8.300 nan 0.000 0.592 277 L N 1.166 121.956 121.223 -0.721 0.000 2.109 277 L HA 0.054 4.394 4.340 0.000 0.000 0.207 277 L C 2.756 179.704 176.870 0.131 0.000 1.086 277 L CA 1.231 55.941 54.840 -0.217 0.000 0.760 277 L CB -1.070 40.818 42.059 -0.285 0.000 0.910 277 L HN 0.445 nan 8.230 nan 0.000 0.437 278 G N 0.987 109.781 108.800 -0.010 0.000 2.545 278 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 278 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 278 G C -0.865 174.008 174.900 -0.046 0.000 1.218 278 G CA 0.771 45.926 45.100 0.093 0.000 0.787 278 G HN 0.306 nan 8.290 nan 0.000 0.571 279 P HA 0.037 nan 4.420 nan 0.000 0.226 279 P C 1.332 178.705 177.300 0.122 0.000 1.153 279 P CA 1.132 64.047 63.100 -0.307 0.000 0.777 279 P CB 0.174 31.543 31.700 -0.550 0.000 0.794 280 E N 0.788 121.065 120.200 0.128 0.000 2.204 280 E HA -0.166 4.184 4.350 0.000 0.000 0.195 280 E C 1.672 178.292 176.600 0.032 0.000 0.990 280 E CA 0.719 57.245 56.400 0.209 0.000 0.821 280 E CB -1.197 28.587 29.700 0.139 0.000 0.750 280 E HN 0.321 nan 8.360 nan 0.000 0.477 281 I N -2.063 118.430 120.570 -0.128 0.000 3.010 281 I HA -0.132 4.038 4.170 0.000 0.000 0.271 281 I C 1.274 177.243 176.117 -0.246 0.000 1.293 281 I CA 0.673 61.809 61.300 -0.274 0.000 1.452 281 I CB -0.365 37.407 38.000 -0.381 0.000 1.082 281 I HN -0.087 nan 8.210 nan 0.000 0.484 282 F N 1.460 121.240 119.950 -0.283 0.000 2.206 282 F HA 0.001 4.528 4.527 -0.001 0.000 0.298 282 F C 1.782 177.190 175.800 -0.653 0.000 1.090 282 F CA 1.848 59.556 58.000 -0.488 0.000 1.323 282 F CB -0.398 38.154 39.000 -0.747 0.000 1.028 282 F HN 0.039 nan 8.300 nan 0.000 0.492 283 F N -2.605 117.353 119.950 0.014 0.000 2.530 283 F HA 0.109 4.635 4.527 -0.001 0.000 0.292 283 F C 0.629 176.132 175.800 -0.494 0.000 1.109 283 F CA 0.505 58.357 58.000 -0.247 0.000 1.450 283 F CB -0.447 38.355 39.000 -0.331 0.000 1.114 283 F HN -0.115 nan 8.300 nan 0.000 0.560 284 H N -0.737 118.243 119.070 -0.151 0.000 2.379 284 H HA 0.221 4.776 4.556 -0.001 0.000 0.229 284 H C -2.046 173.094 175.328 -0.313 0.000 1.423 284 H CA -1.614 54.233 56.048 -0.335 0.000 1.375 284 H CB 0.573 29.848 29.762 -0.812 0.000 1.592 284 H HN -0.142 nan 8.280 nan 0.000 0.507 285 P HA -0.283 nan 4.420 nan 0.000 0.217 285 P C 1.467 178.796 177.300 0.049 0.000 1.151 285 P CA 1.518 64.621 63.100 0.005 0.000 0.849 285 P CB 0.250 32.031 31.700 0.135 0.000 0.787 286 E N -1.514 118.747 120.200 0.101 0.000 2.396 286 E HA -0.211 4.139 4.350 0.000 0.000 0.200 286 E C 1.230 177.961 176.600 0.219 0.000 1.023 286 E CA 0.811 57.295 56.400 0.140 0.000 0.857 286 E CB -1.008 28.777 29.700 0.141 0.000 0.775 286 E HN 0.160 nan 8.360 nan 0.000 0.525 287 F N 1.183 121.073 119.950 -0.099 0.000 2.234 287 F HA 0.055 4.582 4.527 -0.001 0.000 0.299 287 F C 2.275 177.890 175.800 -0.308 0.000 1.087 287 F CA 0.973 58.865 58.000 -0.180 0.000 1.340 287 F CB -0.163 38.683 39.000 -0.257 0.000 1.031 287 F HN 0.244 nan 8.300 nan 0.000 0.500 288 A N -1.780 120.951 122.820 -0.150 0.000 2.140 288 A HA 0.159 4.479 4.320 0.000 0.000 0.199 288 A C 0.582 178.144 177.584 -0.037 0.000 1.416 288 A CA -0.230 51.695 52.037 -0.187 0.000 1.018 288 A CB -0.212 18.536 19.000 -0.420 0.000 1.117 288 A HN 0.238 nan 8.150 nan 0.000 0.480 289 N N 0.615 119.312 118.700 -0.005 0.000 2.424 289 N HA 0.400 5.140 4.740 0.000 0.000 0.271 289 N C -2.418 173.131 175.510 0.064 0.000 0.985 289 N CA -1.704 51.373 53.050 0.045 0.000 0.921 289 N CB 1.879 40.414 38.487 0.081 0.000 1.149 289 N HN -0.125 nan 8.380 nan 0.000 0.492 290 P HA 0.090 nan 4.420 nan 0.000 0.245 290 P C -0.457 176.876 177.300 0.054 0.000 1.206 290 P CA 0.612 63.739 63.100 0.046 0.000 0.781 290 P CB 0.418 32.139 31.700 0.034 0.000 0.994 291 D N -2.152 118.297 120.400 0.082 0.000 2.433 291 D HA 0.132 4.772 4.640 0.000 0.000 0.211 291 D C -0.305 176.100 176.300 0.175 0.000 1.114 291 D CA 0.147 54.205 54.000 0.097 0.000 0.837 291 D CB 0.532 41.382 40.800 0.083 0.000 0.984 291 D HN 0.141 nan 8.370 nan 0.000 0.505 292 F N 1.418 121.363 119.950 -0.007 0.000 2.547 292 F HA 0.275 4.803 4.527 0.002 0.000 0.316 292 F C 0.818 176.617 175.800 -0.002 0.000 1.121 292 F CA -0.511 57.483 58.000 -0.010 0.000 0.911 292 F CB 1.996 40.982 39.000 -0.023 0.000 1.179 292 F HN -0.237 nan 8.300 nan 0.000 0.443 293 T N -0.005 114.193 114.554 -0.594 0.000 2.986 293 T HA 0.200 4.550 4.350 0.000 0.000 0.264 293 T C 0.278 174.714 174.700 -0.441 0.000 0.964 293 T CA -0.111 61.770 62.100 -0.364 0.000 0.895 293 T CB -0.135 68.628 68.868 -0.175 0.000 1.163 293 T HN 0.547 nan 8.240 nan 0.000 0.517 294 Q N 2.989 122.308 119.800 -0.803 0.000 2.255 294 Q HA 0.219 4.559 4.340 0.000 0.000 0.280 294 Q C -2.515 173.351 176.000 -0.224 0.000 1.068 294 Q CA -1.431 54.098 55.803 -0.456 0.000 0.911 294 Q CB 0.423 28.906 28.738 -0.425 0.000 1.157 294 Q HN 0.303 nan 8.270 nan 0.000 0.380 295 P HA -0.040 nan 4.420 nan 0.000 0.269 295 P C 0.540 177.840 177.300 -0.001 0.000 1.209 295 P CA 0.066 63.128 63.100 -0.063 0.000 0.776 295 P CB 0.618 32.274 31.700 -0.074 0.000 0.876 296 I N 2.104 122.668 120.570 -0.010 0.000 2.248 296 I HA -0.319 3.851 4.170 0.000 0.000 0.248 296 I C 1.626 177.760 176.117 0.029 0.000 1.107 296 I CA 2.036 63.348 61.300 0.019 0.000 1.373 296 I CB -0.089 37.863 38.000 -0.081 0.000 1.055 296 I HN 0.331 nan 8.210 nan 0.000 0.418 297 S N -0.291 115.434 115.700 0.041 0.000 2.442 297 S HA -0.191 4.279 4.470 0.000 0.000 0.236 297 S C 1.711 176.339 174.600 0.047 0.000 1.007 297 S CA 1.180 59.410 58.200 0.051 0.000 0.965 297 S CB -0.423 62.814 63.200 0.062 0.000 0.773 297 S HN 0.599 nan 8.310 nan 0.000 0.504 298 E N 0.674 120.895 120.200 0.034 0.000 2.122 298 E HA 0.018 4.368 4.350 0.000 0.000 0.190 298 E C 1.988 178.615 176.600 0.045 0.000 0.977 298 E CA 0.697 57.116 56.400 0.031 0.000 0.820 298 E CB -0.099 29.602 29.700 0.002 0.000 0.770 298 E HN 0.366 nan 8.360 nan 0.000 0.462 299 V N 0.935 120.885 119.914 0.060 0.000 2.358 299 V HA -0.220 3.901 4.120 0.000 0.000 0.246 299 V C 2.329 178.455 176.094 0.054 0.000 1.047 299 V CA 1.207 63.554 62.300 0.079 0.000 1.035 299 V CB -0.349 31.552 31.823 0.130 0.000 0.658 299 V HN 0.122 nan 8.190 nan 0.000 0.452 300 V N 0.672 120.616 119.914 0.049 0.000 2.295 300 V HA -0.299 3.821 4.120 0.000 0.000 0.246 300 V C 2.410 178.523 176.094 0.031 0.000 1.049 300 V CA 2.434 64.753 62.300 0.031 0.000 1.024 300 V CB -0.735 31.112 31.823 0.040 0.000 0.648 300 V HN 0.642 nan 8.190 nan 0.000 0.447 301 D N -0.013 120.434 120.400 0.079 0.000 2.123 301 D HA -0.236 4.404 4.640 0.000 0.000 0.196 301 D C 2.218 178.567 176.300 0.081 0.000 0.992 301 D CA 1.815 55.894 54.000 0.131 0.000 0.833 301 D CB -0.106 40.772 40.800 0.130 0.000 0.954 301 D HN 0.568 nan 8.370 nan 0.000 0.455 302 E N -0.635 119.598 120.200 0.055 0.000 2.072 302 E HA -0.119 4.231 4.350 0.000 0.000 0.191 302 E C 2.183 178.797 176.600 0.022 0.000 0.985 302 E CA 0.762 57.187 56.400 0.042 0.000 0.801 302 E CB 0.144 29.870 29.700 0.043 0.000 0.750 302 E HN 0.141 nan 8.360 nan 0.000 0.452 303 V N 1.438 121.357 119.914 0.009 0.000 2.261 303 V HA -0.289 3.831 4.120 0.000 0.000 0.246 303 V C 2.379 178.445 176.094 -0.046 0.000 1.047 303 V CA 1.793 64.086 62.300 -0.011 0.000 1.015 303 V CB -0.404 31.407 31.823 -0.019 0.000 0.642 303 V HN 0.354 nan 8.190 nan 0.000 0.446 304 I N -0.435 120.072 120.570 -0.105 0.000 2.264 304 I HA -0.258 3.912 4.170 0.000 0.000 0.248 304 I C 2.681 178.732 176.117 -0.110 0.000 1.111 304 I CA 1.212 62.387 61.300 -0.208 0.000 1.382 304 I CB -0.485 37.176 38.000 -0.564 0.000 1.060 304 I HN 0.334 nan 8.210 nan 0.000 0.418 305 Q N 0.616 120.402 119.800 -0.023 0.000 2.170 305 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 305 Q C 1.810 177.821 176.000 0.018 0.000 0.976 305 Q CA 1.198 57.020 55.803 0.033 0.000 0.858 305 Q CB -0.509 28.266 28.738 0.063 0.000 0.907 305 Q HN 0.581 nan 8.270 nan 0.000 0.433 306 N N -0.423 118.281 118.700 0.007 0.000 2.457 306 N HA -0.052 4.688 4.740 0.000 0.000 0.180 306 N C 0.453 175.967 175.510 0.006 0.000 1.050 306 N CA 0.162 53.218 53.050 0.011 0.000 0.906 306 N CB 0.125 38.621 38.487 0.014 0.000 0.968 306 N HN 0.165 nan 8.380 nan 0.000 0.445 307 C N 1.481 120.776 119.300 -0.009 0.000 2.500 307 C HA 0.290 4.750 4.460 0.000 0.000 0.367 307 C C -1.868 173.124 174.990 0.004 0.000 1.283 307 C CA -1.143 57.871 59.018 -0.007 0.000 2.456 307 C CB 0.633 28.356 27.740 -0.029 0.000 2.457 307 C HN 0.197 nan 8.230 nan 0.000 0.632 308 P HA 0.004 nan 4.420 nan 0.000 0.265 308 P C 0.760 178.072 177.300 0.021 0.000 1.187 308 P CA 0.250 63.360 63.100 0.018 0.000 0.766 308 P CB 0.271 31.984 31.700 0.021 0.000 0.820 309 I N 4.054 124.641 120.570 0.027 0.000 2.127 309 I HA -0.265 3.905 4.170 0.000 0.000 0.241 309 I C 1.486 177.628 176.117 0.041 0.000 1.075 309 I CA 1.874 63.197 61.300 0.037 0.000 1.334 309 I CB -0.717 37.305 38.000 0.037 0.000 1.040 309 I HN 0.416 nan 8.210 nan 0.000 0.405 310 D N -0.325 120.095 120.400 0.035 0.000 2.411 310 D HA -0.143 4.497 4.640 0.000 0.000 0.226 310 D C 1.722 178.044 176.300 0.037 0.000 0.988 310 D CA 0.989 55.011 54.000 0.036 0.000 0.938 310 D CB -0.454 40.364 40.800 0.031 0.000 0.883 310 D HN 0.397 nan 8.370 nan 0.000 0.525 311 V N -0.706 119.228 119.914 0.033 0.000 3.398 311 V HA 0.136 4.256 4.120 0.000 0.000 0.298 311 V C 2.030 178.132 176.094 0.014 0.000 1.496 311 V CA -0.174 62.142 62.300 0.027 0.000 1.044 311 V CB -0.004 31.832 31.823 0.023 0.000 0.880 311 V HN -0.083 nan 8.190 nan 0.000 0.443 312 R N 0.142 120.655 120.500 0.022 0.000 2.073 312 R HA -0.091 4.249 4.340 0.000 0.000 0.234 312 R C 2.358 178.714 176.300 0.094 0.000 1.134 312 R CA 2.011 58.111 56.100 0.000 0.000 0.952 312 R CB -0.231 30.114 30.300 0.075 0.000 0.850 312 R HN 0.429 nan 8.270 nan 0.000 0.433 313 R N -0.211 120.393 120.500 0.173 0.000 2.081 313 R HA -0.094 4.246 4.340 0.000 0.000 0.235 313 R C -0.735 175.660 176.300 0.159 0.000 1.131 313 R CA 1.401 57.636 56.100 0.225 0.000 0.960 313 R CB -1.053 29.327 30.300 0.134 0.000 0.856 313 R HN 0.217 nan 8.270 nan 0.000 0.436 314 P HA -0.150 nan 4.420 nan 0.000 0.215 314 P C 1.109 178.440 177.300 0.051 0.000 1.153 314 P CA 1.201 64.341 63.100 0.066 0.000 0.853 314 P CB 0.003 31.732 31.700 0.048 0.000 0.788 315 L N -2.666 118.555 121.223 -0.003 0.000 2.042 315 L HA -0.220 4.120 4.340 0.000 0.000 0.210 315 L C 2.436 179.275 176.870 -0.053 0.000 1.076 315 L CA 1.625 56.424 54.840 -0.068 0.000 0.749 315 L CB -0.974 40.978 42.059 -0.179 0.000 0.893 315 L HN 0.004 nan 8.230 nan 0.000 0.432 316 Y N 0.093 120.408 120.300 0.024 0.000 2.242 316 Y HA -0.191 4.358 4.550 -0.000 0.000 0.291 316 Y C 2.543 178.454 175.900 0.020 0.000 1.137 316 Y CA 1.153 59.265 58.100 0.019 0.000 1.181 316 Y CB -0.273 38.196 38.460 0.015 0.000 0.989 316 Y HN 0.047 nan 8.280 nan 0.000 0.527 317 K N -0.198 120.308 120.400 0.178 0.000 2.296 317 K HA -0.070 4.250 4.320 0.000 0.000 0.200 317 K C 0.470 177.123 176.600 0.089 0.000 1.048 317 K CA 0.665 57.020 56.287 0.112 0.000 0.966 317 K CB -0.049 32.504 32.500 0.089 0.000 0.754 317 K HN 0.213 nan 8.250 nan 0.000 0.466 318 N N 1.012 119.761 118.700 0.082 0.000 2.813 318 N HA 0.190 4.930 4.740 0.000 0.000 0.282 318 N C -1.224 174.321 175.510 0.058 0.000 1.748 318 N CA -0.152 52.941 53.050 0.073 0.000 0.860 318 N CB 0.485 39.019 38.487 0.078 0.000 1.204 318 N HN -0.037 nan 8.380 nan 0.000 0.490 319 I N 2.211 122.817 120.570 0.059 0.000 2.301 319 I HA 0.203 4.373 4.170 0.000 0.000 0.292 319 I C -0.062 176.084 176.117 0.050 0.000 1.046 319 I CA -0.524 60.804 61.300 0.047 0.000 1.282 319 I CB 1.101 39.133 38.000 0.053 0.000 1.409 319 I HN -0.074 nan 8.210 nan 0.000 0.484 320 V N 7.472 127.411 119.914 0.042 0.000 2.630 320 V HA 0.472 4.592 4.120 0.000 0.000 0.305 320 V C 0.200 176.312 176.094 0.030 0.000 1.046 320 V CA -0.688 61.638 62.300 0.044 0.000 0.934 320 V CB 2.093 33.939 31.823 0.039 0.000 1.003 320 V HN 0.483 nan 8.190 nan 0.000 0.451 321 L N 2.681 123.911 121.223 0.012 0.000 2.344 321 L HA 0.821 5.161 4.340 0.000 0.000 0.272 321 L C 0.016 176.848 176.870 -0.063 0.000 1.035 321 L CA -0.202 54.620 54.840 -0.029 0.000 0.807 321 L CB 1.852 43.880 42.059 -0.052 0.000 1.237 321 L HN 0.708 nan 8.230 nan 0.000 0.442 322 S N 0.651 116.305 115.700 -0.077 0.000 2.543 322 S HA 0.805 5.275 4.470 0.000 0.000 0.273 322 S C -0.759 173.791 174.600 -0.084 0.000 1.152 322 S CA 0.170 58.329 58.200 -0.068 0.000 0.910 322 S CB 1.628 64.815 63.200 -0.021 0.000 1.105 322 S HN 1.219 nan 8.310 nan 0.000 0.465 323 G N 1.905 110.650 108.800 -0.092 0.000 2.528 323 G HA2 0.308 4.268 3.960 0.000 0.000 0.681 323 G HA3 0.308 4.268 3.960 0.000 0.000 0.681 323 G C 0.608 175.422 174.900 -0.144 0.000 1.340 323 G CA -0.016 45.034 45.100 -0.083 0.000 0.855 323 G HN 1.491 nan 8.290 nan 0.000 0.649 324 G N -0.355 108.373 108.800 -0.120 0.000 2.471 324 G HA2 0.120 4.080 3.960 0.000 0.000 0.219 324 G HA3 0.120 4.080 3.960 0.000 0.000 0.219 324 G C 1.748 176.485 174.900 -0.273 0.000 1.125 324 G CA 1.906 46.895 45.100 -0.186 0.000 0.775 324 G HN 1.199 nan 8.290 nan 0.000 0.548 325 S N -0.061 115.529 115.700 -0.184 0.000 2.562 325 S HA -0.018 4.452 4.470 0.000 0.000 0.221 325 S C 2.286 176.701 174.600 -0.308 0.000 0.975 325 S CA 1.179 59.300 58.200 -0.132 0.000 0.918 325 S CB 0.050 63.345 63.200 0.158 0.000 0.772 325 S HN 0.643 nan 8.310 nan 0.000 0.531 326 T N -0.960 113.329 114.554 -0.442 0.000 3.122 326 T HA 0.241 4.591 4.350 0.000 0.000 0.250 326 T C 1.489 175.926 174.700 -0.438 0.000 1.067 326 T CA -0.092 61.593 62.100 -0.692 0.000 0.966 326 T CB -0.173 68.408 68.868 -0.479 0.000 1.002 326 T HN 0.092 nan 8.240 nan 0.000 0.542 327 M N 0.808 120.147 119.600 -0.435 0.000 2.296 327 M HA 0.231 4.712 4.480 0.000 0.000 0.265 327 M C 0.057 176.231 176.300 -0.210 0.000 1.064 327 M CA 0.177 55.273 55.300 -0.340 0.000 1.109 327 M CB -1.273 31.090 32.600 -0.395 0.000 1.396 327 M HN 0.258 nan 8.290 nan 0.000 0.430 328 F N 1.797 121.751 119.950 0.005 0.000 2.623 328 F HA -0.049 4.478 4.527 0.000 0.000 0.386 328 F C 1.396 177.318 175.800 0.203 0.000 1.068 328 F CA 0.255 58.345 58.000 0.150 0.000 1.265 328 F CB -0.323 38.825 39.000 0.246 0.000 1.026 328 F HN 0.081 nan 8.300 nan 0.000 0.568 329 R N 3.098 123.838 120.500 0.400 0.000 2.640 329 R HA -0.088 4.252 4.340 0.000 0.000 0.270 329 R C 0.607 177.094 176.300 0.312 0.000 1.024 329 R CA 0.368 56.641 56.100 0.288 0.000 1.085 329 R CB 0.131 30.579 30.300 0.246 0.000 0.963 329 R HN 0.824 nan 8.270 nan 0.000 0.426 330 D N 2.156 122.681 120.400 0.209 0.000 3.028 330 D HA -0.312 4.328 4.640 0.000 0.000 0.211 330 D C 0.716 177.114 176.300 0.164 0.000 1.136 330 D CA 1.525 55.618 54.000 0.154 0.000 0.987 330 D CB -0.984 39.894 40.800 0.131 0.000 1.128 330 D HN 0.607 nan 8.370 nan 0.000 0.406 331 F N 1.224 121.263 119.950 0.149 0.000 2.087 331 F HA -0.187 4.340 4.527 0.001 0.000 0.299 331 F C 2.317 178.182 175.800 0.109 0.000 1.100 331 F CA 2.792 60.898 58.000 0.178 0.000 1.226 331 F CB -0.494 38.606 39.000 0.167 0.000 0.983 331 F HN 0.033 nan 8.300 nan 0.000 0.479 332 G N -0.266 108.603 108.800 0.116 0.000 2.422 332 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 332 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 332 G C 1.773 176.629 174.900 -0.073 0.000 1.140 332 G CA 0.613 45.711 45.100 -0.004 0.000 0.775 332 G HN 0.408 nan 8.290 nan 0.000 0.545 333 R N 0.187 120.660 120.500 -0.044 0.000 2.092 333 R HA -0.023 4.317 4.340 0.000 0.000 0.231 333 R C 2.523 178.749 176.300 -0.123 0.000 1.119 333 R CA 1.272 57.337 56.100 -0.058 0.000 0.970 333 R CB -0.140 30.146 30.300 -0.024 0.000 0.864 333 R HN 0.247 nan 8.270 nan 0.000 0.440 334 R N 0.855 121.236 120.500 -0.198 0.000 2.115 334 R HA 0.011 4.351 4.340 0.000 0.000 0.226 334 R C 2.052 178.152 176.300 -0.334 0.000 1.100 334 R CA 1.121 57.011 56.100 -0.350 0.000 0.980 334 R CB -0.732 29.213 30.300 -0.592 0.000 0.875 334 R HN 0.344 nan 8.270 nan 0.000 0.445 335 L N 0.104 121.168 121.223 -0.265 0.000 2.072 335 L HA -0.135 4.205 4.340 0.000 0.000 0.205 335 L C 2.330 179.147 176.870 -0.088 0.000 1.079 335 L CA 1.811 56.563 54.840 -0.145 0.000 0.752 335 L CB -0.355 41.546 42.059 -0.263 0.000 0.906 335 L HN 0.449 nan 8.230 nan 0.000 0.436 336 Q N -0.125 119.623 119.800 -0.087 0.000 2.020 336 Q HA -0.289 4.051 4.340 0.000 0.000 0.202 336 Q C 2.351 178.318 176.000 -0.054 0.000 0.982 336 Q CA 1.816 57.592 55.803 -0.046 0.000 0.838 336 Q CB -0.101 28.616 28.738 -0.036 0.000 0.899 336 Q HN 0.364 nan 8.270 nan 0.000 0.423 337 R N 0.153 120.604 120.500 -0.081 0.000 2.103 337 R HA -0.215 4.125 4.340 0.000 0.000 0.234 337 R C 1.698 177.951 176.300 -0.078 0.000 1.132 337 R CA 2.356 58.407 56.100 -0.082 0.000 0.925 337 R CB -0.369 29.866 30.300 -0.108 0.000 0.842 337 R HN 0.323 nan 8.270 nan 0.000 0.430 338 D N 0.282 120.621 120.400 -0.101 0.000 2.133 338 D HA -0.204 4.436 4.640 0.000 0.000 0.192 338 D C 1.727 178.007 176.300 -0.033 0.000 1.001 338 D CA 1.174 55.129 54.000 -0.074 0.000 0.844 338 D CB -0.200 40.555 40.800 -0.075 0.000 0.944 338 D HN 0.159 nan 8.370 nan 0.000 0.447 339 L N 0.657 121.870 121.223 -0.017 0.000 2.109 339 L HA -0.052 4.288 4.340 0.000 0.000 0.207 339 L C 1.819 178.679 176.870 -0.017 0.000 1.086 339 L CA 1.638 56.486 54.840 0.012 0.000 0.760 339 L CB -0.249 41.841 42.059 0.051 0.000 0.910 339 L HN -0.132 nan 8.230 nan 0.000 0.437 340 K N -0.568 119.810 120.400 -0.036 0.000 2.103 340 K HA -0.170 4.150 4.320 0.000 0.000 0.207 340 K C 2.168 178.733 176.600 -0.059 0.000 1.048 340 K CA 1.377 57.629 56.287 -0.059 0.000 0.930 340 K CB 0.018 32.487 32.500 -0.052 0.000 0.716 340 K HN 0.406 nan 8.250 nan 0.000 0.444 341 R N -0.265 120.207 120.500 -0.046 0.000 2.070 341 R HA -0.054 4.286 4.340 0.000 0.000 0.227 341 R C 2.372 178.652 176.300 -0.034 0.000 1.147 341 R CA 1.803 57.879 56.100 -0.039 0.000 0.924 341 R CB -0.892 29.387 30.300 -0.035 0.000 0.827 341 R HN 0.083 nan 8.270 nan 0.000 0.431 342 T N 0.901 115.442 114.554 -0.022 0.000 2.755 342 T HA -0.191 4.159 4.350 0.000 0.000 0.266 342 T C 1.794 176.483 174.700 -0.017 0.000 1.041 342 T CA 1.647 63.741 62.100 -0.009 0.000 1.147 342 T CB -0.293 68.581 68.868 0.009 0.000 0.847 342 T HN 0.088 nan 8.240 nan 0.000 0.478 343 V N 0.565 120.452 119.914 -0.046 0.000 2.599 343 V HA -0.039 4.081 4.120 0.000 0.000 0.245 343 V C 1.995 178.035 176.094 -0.091 0.000 1.046 343 V CA 1.449 63.694 62.300 -0.090 0.000 1.065 343 V CB -0.119 31.573 31.823 -0.219 0.000 0.703 343 V HN 0.277 nan 8.190 nan 0.000 0.464 344 D N 0.798 121.150 120.400 -0.080 0.000 2.097 344 D HA -0.084 4.556 4.640 0.000 0.000 0.197 344 D C 2.235 178.510 176.300 -0.043 0.000 0.984 344 D CA 1.662 55.623 54.000 -0.064 0.000 0.826 344 D CB -0.408 40.358 40.800 -0.055 0.000 0.973 344 D HN 0.493 nan 8.370 nan 0.000 0.460 345 A N 1.124 123.924 122.820 -0.034 0.000 1.927 345 A HA -0.273 4.047 4.320 0.000 0.000 0.220 345 A C 2.182 179.755 177.584 -0.019 0.000 1.185 345 A CA 2.126 54.150 52.037 -0.022 0.000 0.639 345 A CB -0.651 18.339 19.000 -0.016 0.000 0.820 345 A HN 0.208 nan 8.150 nan 0.000 0.451 346 R N -0.863 119.625 120.500 -0.020 0.000 2.081 346 R HA -0.098 4.242 4.340 0.000 0.000 0.235 346 R C 1.400 177.691 176.300 -0.015 0.000 1.131 346 R CA 1.638 57.731 56.100 -0.012 0.000 0.960 346 R CB -0.361 29.934 30.300 -0.007 0.000 0.856 346 R HN 0.381 nan 8.270 nan 0.000 0.436 347 L N 1.281 122.489 121.223 -0.026 0.000 2.610 347 L HA 0.028 4.368 4.340 0.000 0.000 0.232 347 L C 2.128 178.986 176.870 -0.019 0.000 1.149 347 L CA 1.286 56.111 54.840 -0.024 0.000 0.872 347 L CB -0.321 41.715 42.059 -0.037 0.000 0.992 347 L HN 0.179 nan 8.230 nan 0.000 0.447 348 K N -0.687 119.702 120.400 -0.018 0.000 2.243 348 K HA -0.050 4.270 4.320 0.000 0.000 0.201 348 K C 1.733 178.327 176.600 -0.010 0.000 1.051 348 K CA 0.677 56.955 56.287 -0.015 0.000 0.970 348 K CB 0.240 32.731 32.500 -0.015 0.000 0.755 348 K HN 0.167 nan 8.250 nan 0.000 0.465 349 L N 0.396 121.614 121.223 -0.008 0.000 2.168 349 L HA 0.052 4.392 4.340 0.000 0.000 0.203 349 L C 2.100 178.968 176.870 -0.003 0.000 1.078 349 L CA 1.218 56.055 54.840 -0.005 0.000 0.780 349 L CB -0.420 41.638 42.059 -0.003 0.000 0.939 349 L HN -0.030 nan 8.230 nan 0.000 0.451 350 S N -0.610 115.088 115.700 -0.003 0.000 2.469 350 S HA -0.170 4.300 4.470 0.000 0.000 0.238 350 S C 1.849 176.448 174.600 -0.002 0.000 0.998 350 S CA 0.939 59.138 58.200 -0.001 0.000 0.957 350 S CB -0.165 63.034 63.200 -0.001 0.000 0.764 350 S HN 0.427 nan 8.310 nan 0.000 0.514 351 E N 1.090 121.287 120.200 -0.005 0.000 2.318 351 E HA -0.037 4.313 4.350 0.000 0.000 0.193 351 E C 1.429 178.027 176.600 -0.004 0.000 0.998 351 E CA 0.420 56.817 56.400 -0.005 0.000 0.859 351 E CB 0.159 29.855 29.700 -0.007 0.000 0.812 351 E HN 0.599 nan 8.360 nan 0.000 0.492 352 E N 0.244 120.442 120.200 -0.004 0.000 2.051 352 E HA -0.011 4.339 4.350 0.000 0.000 0.189 352 E C 1.029 177.628 176.600 -0.002 0.000 0.979 352 E CA 0.220 56.618 56.400 -0.003 0.000 0.803 352 E CB 0.206 29.904 29.700 -0.003 0.000 0.761 352 E HN 0.131 nan 8.360 nan 0.000 0.451 353 L N 1.941 123.163 121.223 -0.001 0.000 2.930 353 L HA 0.149 4.489 4.340 0.000 0.000 0.250 353 L C -0.176 176.694 176.870 0.001 0.000 1.320 353 L CA 0.641 55.481 54.840 0.000 0.000 1.163 353 L CB -1.345 40.714 42.059 0.001 0.000 1.542 353 L HN -0.022 nan 8.230 nan 0.000 0.428 360 P HA 0.073 nan 4.420 nan 0.000 0.276 360 P C -0.789 176.504 177.300 -0.011 0.000 1.230 360 P CA -0.321 62.776 63.100 -0.006 0.000 0.776 360 P CB 0.824 32.521 31.700 -0.006 0.000 0.888 361 K N 3.791 124.186 120.400 -0.008 0.000 2.527 361 K HA 0.042 4.362 4.320 0.000 0.000 0.278 361 K C -2.075 174.510 176.600 -0.025 0.000 0.981 361 K CA -0.963 55.316 56.287 -0.012 0.000 1.009 361 K CB -0.264 32.233 32.500 -0.005 0.000 0.895 361 K HN 0.274 nan 8.250 nan 0.000 0.493 362 P HA -0.019 nan 4.420 nan 0.000 0.269 362 P C -0.620 176.642 177.300 -0.063 0.000 1.209 362 P CA -0.320 62.750 63.100 -0.050 0.000 0.776 362 P CB 0.320 31.994 31.700 -0.042 0.000 0.876 363 I N -0.541 119.962 120.570 -0.111 0.000 2.395 363 I HA 0.360 4.530 4.170 0.000 0.000 0.289 363 I C -0.104 175.933 176.117 -0.134 0.000 1.023 363 I CA -0.586 60.624 61.300 -0.151 0.000 1.350 363 I CB 0.553 38.347 38.000 -0.344 0.000 1.409 363 I HN 0.186 nan 8.210 nan 0.000 0.507 364 D N 6.183 126.547 120.400 -0.061 0.000 2.352 364 D HA 0.303 4.943 4.640 0.000 0.000 0.245 364 D C -0.698 175.605 176.300 0.004 0.000 1.224 364 D CA -0.087 53.899 54.000 -0.023 0.000 0.879 364 D CB 0.867 41.674 40.800 0.011 0.000 1.057 364 D HN 0.391 nan 8.370 nan 0.000 0.491 365 V N 5.036 124.940 119.914 -0.017 0.000 2.370 365 V HA 0.342 4.462 4.120 0.000 0.000 0.279 365 V C 0.063 176.183 176.094 0.043 0.000 1.029 365 V CA -0.520 61.802 62.300 0.038 0.000 0.870 365 V CB 1.294 33.113 31.823 -0.005 0.000 0.984 365 V HN 0.529 nan 8.190 nan 0.000 0.451 366 Q N 3.489 123.331 119.800 0.070 0.000 2.305 366 Q HA 0.635 4.975 4.340 0.000 0.000 0.271 366 Q C -1.899 174.133 176.000 0.053 0.000 1.046 366 Q CA -0.510 55.323 55.803 0.049 0.000 0.798 366 Q CB 2.633 31.400 28.738 0.049 0.000 1.286 366 Q HN 0.540 nan 8.270 nan 0.000 0.435 367 V N 5.632 125.568 119.914 0.035 0.000 2.304 367 V HA 0.303 4.423 4.120 0.000 0.000 0.278 367 V C -0.088 176.026 176.094 0.033 0.000 1.018 367 V CA -0.696 61.625 62.300 0.035 0.000 0.814 367 V CB 1.050 32.883 31.823 0.015 0.000 1.021 367 V HN 0.722 nan 8.190 nan 0.000 0.440 368 I N 3.978 124.575 120.570 0.045 0.000 2.648 368 I HA 0.271 4.441 4.170 0.000 0.000 0.284 368 I C 0.639 176.771 176.117 0.025 0.000 1.153 368 I CA 0.775 62.104 61.300 0.048 0.000 1.426 368 I CB 0.765 38.813 38.000 0.080 0.000 1.381 368 I HN 0.486 nan 8.210 nan 0.000 0.571 369 T N 6.236 120.787 114.554 -0.005 0.000 2.881 369 T HA 0.509 4.859 4.350 0.000 0.000 0.290 369 T C -0.246 174.374 174.700 -0.133 0.000 1.000 369 T CA -0.560 61.484 62.100 -0.093 0.000 0.978 369 T CB 1.710 70.535 68.868 -0.071 0.000 0.997 369 T HN 0.712 nan 8.240 nan 0.000 0.443 370 H N 1.095 120.036 119.070 -0.215 0.000 2.949 370 H HA 0.500 5.056 4.556 -0.000 0.000 0.310 370 H C 0.043 175.115 175.328 -0.427 0.000 1.405 370 H CA -0.760 55.059 56.048 -0.382 0.000 1.253 370 H CB 0.811 30.413 29.762 -0.267 0.000 1.932 370 H HN 0.503 nan 8.280 nan 0.000 0.602 371 H N 0.716 119.809 119.070 0.038 0.000 2.343 371 H HA 0.015 4.571 4.556 0.000 0.000 0.303 371 H C 1.276 176.486 175.328 -0.196 0.000 1.068 371 H CA 1.086 57.081 56.048 -0.088 0.000 1.359 371 H CB 0.193 29.910 29.762 -0.074 0.000 1.402 371 H HN 0.429 nan 8.280 nan 0.000 0.515 372 M N 2.120 121.664 119.600 -0.093 0.000 3.596 372 M HA 0.196 4.676 4.480 0.000 0.000 0.219 372 M C 0.666 176.691 176.300 -0.458 0.000 1.471 372 M CA 0.379 55.311 55.300 -0.613 0.000 1.644 372 M CB 0.329 32.399 32.600 -0.883 0.000 1.083 372 M HN 0.117 nan 8.290 nan 0.000 0.579 373 Q N 1.073 120.591 119.800 -0.470 0.000 2.339 373 Q HA 0.099 4.439 4.340 0.000 0.000 0.205 373 Q C 2.178 177.998 176.000 -0.301 0.000 0.925 373 Q CA 0.589 56.142 55.803 -0.417 0.000 0.898 373 Q CB 0.418 28.873 28.738 -0.473 0.000 1.013 373 Q HN 0.733 nan 8.270 nan 0.000 0.504 374 R N -0.119 120.192 120.500 -0.314 0.000 2.075 374 R HA -0.136 4.204 4.340 0.000 0.000 0.232 374 R C 0.504 176.787 176.300 -0.028 0.000 1.126 374 R CA 1.413 57.423 56.100 -0.151 0.000 0.963 374 R CB 0.081 30.339 30.300 -0.070 0.000 0.858 374 R HN 0.347 nan 8.270 nan 0.000 0.435 375 Y N -2.497 117.813 120.300 0.018 0.000 2.781 375 Y HA 0.584 5.134 4.550 0.000 0.000 0.326 375 Y C 0.966 177.001 175.900 0.226 0.000 1.019 375 Y CA -0.538 57.626 58.100 0.107 0.000 1.372 375 Y CB -0.265 38.235 38.460 0.066 0.000 1.260 375 Y HN -0.010 nan 8.280 nan 0.000 0.546 376 A N 0.790 123.636 122.820 0.043 0.000 1.859 376 A HA -0.191 4.129 4.320 0.000 0.000 0.217 376 A C 2.123 179.845 177.584 0.231 0.000 1.198 376 A CA 2.722 54.846 52.037 0.146 0.000 0.629 376 A CB -1.111 17.957 19.000 0.114 0.000 0.830 376 A HN 0.414 nan 8.150 nan 0.000 0.446 377 V N -2.190 117.828 119.914 0.173 0.000 2.252 377 V HA -0.309 3.811 4.120 0.000 0.000 0.249 377 V C 2.206 178.409 176.094 0.181 0.000 1.056 377 V CA 2.206 64.581 62.300 0.126 0.000 1.022 377 V CB -1.098 30.785 31.823 0.100 0.000 0.641 377 V HN 0.840 nan 8.190 nan 0.000 0.445 378 W N 0.037 121.420 121.300 0.139 0.000 2.338 378 W HA -0.280 4.380 4.660 -0.000 0.000 0.304 378 W C 2.351 178.961 176.519 0.151 0.000 1.212 378 W CA 1.965 59.391 57.345 0.134 0.000 1.264 378 W CB -0.426 29.135 29.460 0.169 0.000 1.142 378 W HN 0.314 nan 8.180 nan 0.000 0.512 379 F N 1.033 121.304 119.950 0.536 0.000 2.126 379 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 379 F C 2.214 177.999 175.800 -0.025 0.000 1.096 379 F CA 2.472 60.691 58.000 0.364 0.000 1.255 379 F CB -0.962 38.256 39.000 0.363 0.000 0.997 379 F HN -0.107 nan 8.300 nan 0.000 0.479 380 G N -0.604 108.114 108.800 -0.137 0.000 2.408 380 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 380 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 380 G C 1.904 176.554 174.900 -0.416 0.000 1.150 380 G CA 0.564 45.453 45.100 -0.351 0.000 0.776 380 G HN 0.607 nan 8.290 nan 0.000 0.542 381 G N 0.281 108.851 108.800 -0.384 0.000 2.422 381 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 381 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 381 G C 2.031 176.560 174.900 -0.619 0.000 1.140 381 G CA 1.449 46.291 45.100 -0.430 0.000 0.775 381 G HN 0.483 nan 8.290 nan 0.000 0.545 382 S N -0.388 114.816 115.700 -0.828 0.000 2.383 382 S HA -0.056 4.414 4.470 0.000 0.000 0.227 382 S C 2.463 176.733 174.600 -0.551 0.000 1.026 382 S CA 1.187 58.887 58.200 -0.833 0.000 0.981 382 S CB -0.204 62.389 63.200 -1.011 0.000 0.818 382 S HN 0.154 nan 8.310 nan 0.000 0.472 383 M N 1.181 120.433 119.600 -0.580 0.000 2.098 383 M HA 0.110 4.590 4.480 0.000 0.000 0.262 383 M C 2.174 178.315 176.300 -0.266 0.000 1.072 383 M CA 1.214 56.264 55.300 -0.417 0.000 1.133 383 M CB -1.626 30.678 32.600 -0.493 0.000 1.344 383 M HN 0.336 nan 8.290 nan 0.000 0.414 384 L N -0.198 120.857 121.223 -0.279 0.000 2.083 384 L HA -0.152 4.188 4.340 0.000 0.000 0.209 384 L C 2.492 179.279 176.870 -0.139 0.000 1.083 384 L CA 1.196 55.978 54.840 -0.096 0.000 0.752 384 L CB -1.032 40.911 42.059 -0.192 0.000 0.899 384 L HN 0.263 nan 8.230 nan 0.000 0.433 385 A N -0.224 122.269 122.820 -0.545 0.000 2.168 385 A HA -0.089 4.231 4.320 0.000 0.000 0.215 385 A C 2.022 179.276 177.584 -0.551 0.000 1.152 385 A CA 1.268 52.611 52.037 -1.155 0.000 0.716 385 A CB -0.364 17.946 19.000 -1.150 0.000 0.794 385 A HN 0.490 nan 8.150 nan 0.000 0.465 386 S N -0.331 115.224 115.700 -0.242 0.000 2.573 386 S HA 0.272 4.742 4.470 0.000 0.000 0.244 386 S C 0.426 175.056 174.600 0.050 0.000 0.984 386 S CA 0.205 58.376 58.200 -0.049 0.000 1.001 386 S CB -0.874 62.285 63.200 -0.069 0.000 0.788 386 S HN 0.594 nan 8.310 nan 0.000 0.456 387 T N -2.100 112.517 114.554 0.105 0.000 2.932 387 T HA 0.618 4.968 4.350 0.000 0.000 0.289 387 T C -2.508 172.322 174.700 0.216 0.000 1.039 387 T CA -1.960 60.226 62.100 0.143 0.000 1.024 387 T CB 1.574 70.539 68.868 0.162 0.000 1.090 387 T HN -0.181 nan 8.240 nan 0.000 0.496 388 P HA -0.043 nan 4.420 nan 0.000 0.215 388 P C 1.406 178.750 177.300 0.074 0.000 1.157 388 P CA 0.886 64.058 63.100 0.119 0.000 0.863 388 P CB 0.106 31.825 31.700 0.032 0.000 0.787 389 E N -1.277 118.925 120.200 0.005 0.000 2.219 389 E HA -0.244 4.106 4.350 0.000 0.000 0.198 389 E C 1.734 178.060 176.600 -0.457 0.000 0.998 389 E CA 0.742 57.056 56.400 -0.143 0.000 0.818 389 E CB -0.543 29.136 29.700 -0.034 0.000 0.741 389 E HN 0.107 nan 8.360 nan 0.000 0.477 390 F N 0.211 119.817 119.950 -0.573 0.000 2.126 390 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 390 F C 1.438 176.797 175.800 -0.736 0.000 1.096 390 F CA 1.513 58.965 58.000 -0.913 0.000 1.255 390 F CB -0.467 38.175 39.000 -0.597 0.000 0.997 390 F HN 0.072 nan 8.300 nan 0.000 0.479 391 Y N 0.365 120.382 120.300 -0.471 0.000 2.439 391 Y HA -0.137 4.413 4.550 0.000 0.000 0.292 391 Y C 2.492 178.157 175.900 -0.391 0.000 1.130 391 Y CA 1.385 59.175 58.100 -0.515 0.000 1.254 391 Y CB -0.714 37.510 38.460 -0.393 0.000 1.000 391 Y HN 0.188 nan 8.280 nan 0.000 0.554 392 Q N -0.424 119.226 119.800 -0.250 0.000 2.083 392 Q HA -0.085 4.255 4.340 0.000 0.000 0.198 392 Q C 1.702 177.535 176.000 -0.278 0.000 0.969 392 Q CA 1.691 57.374 55.803 -0.199 0.000 0.838 392 Q CB -0.081 28.562 28.738 -0.157 0.000 0.900 392 Q HN 0.441 nan 8.270 nan 0.000 0.436 393 V N -2.632 116.993 119.914 -0.481 0.000 3.252 393 V HA 0.260 4.380 4.120 0.000 0.000 0.350 393 V C 0.168 175.947 176.094 -0.525 0.000 1.329 393 V CA -0.663 61.359 62.300 -0.462 0.000 1.258 393 V CB -0.613 30.919 31.823 -0.486 0.000 1.208 393 V HN 0.137 nan 8.190 nan 0.000 0.462 394 C N 1.139 120.137 119.300 -0.503 0.000 2.365 394 C HA 0.609 5.069 4.460 0.000 0.000 0.349 394 C C 0.352 175.196 174.990 -0.243 0.000 1.191 394 C CA -0.327 58.464 59.018 -0.379 0.000 2.114 394 C CB 0.640 28.167 27.740 -0.354 0.000 2.367 394 C HN 0.759 nan 8.230 nan 0.000 0.530 395 H N 0.915 120.058 119.070 0.122 0.000 2.668 395 H HA 0.353 4.909 4.556 -0.000 0.000 0.303 395 H C 0.799 176.217 175.328 0.149 0.000 1.074 395 H CA 0.170 56.306 56.048 0.147 0.000 1.406 395 H CB 0.693 30.582 29.762 0.213 0.000 1.442 395 H HN 0.738 nan 8.280 nan 0.000 0.482 396 T N -0.438 114.211 114.554 0.158 0.000 2.816 396 T HA 0.084 4.434 4.350 0.000 0.000 0.282 396 T C 1.414 176.092 174.700 -0.037 0.000 0.993 396 T CA -1.015 61.132 62.100 0.079 0.000 0.994 396 T CB 1.356 70.276 68.868 0.088 0.000 1.025 396 T HN 0.660 nan 8.240 nan 0.000 0.529 397 K N 0.220 120.598 120.400 -0.037 0.000 2.148 397 K HA -0.073 4.247 4.320 0.000 0.000 0.204 397 K C 2.258 178.787 176.600 -0.119 0.000 1.050 397 K CA 1.006 57.179 56.287 -0.189 0.000 0.942 397 K CB -0.129 32.393 32.500 0.037 0.000 0.724 397 K HN 0.717 nan 8.250 nan 0.000 0.446 398 K N 0.694 121.075 120.400 -0.031 0.000 2.025 398 K HA -0.165 4.155 4.320 0.000 0.000 0.207 398 K C 1.263 177.843 176.600 -0.033 0.000 1.049 398 K CA 1.941 58.219 56.287 -0.015 0.000 0.933 398 K CB -0.012 32.497 32.500 0.014 0.000 0.714 398 K HN 0.112 nan 8.250 nan 0.000 0.438 399 D N -0.140 120.247 120.400 -0.022 0.000 2.144 399 D HA -0.189 4.451 4.640 0.000 0.000 0.199 399 D C 1.767 178.024 176.300 -0.071 0.000 0.984 399 D CA 0.993 54.984 54.000 -0.016 0.000 0.834 399 D CB -0.330 40.499 40.800 0.049 0.000 0.955 399 D HN 0.310 nan 8.370 nan 0.000 0.465 400 Y N 1.857 121.984 120.300 -0.289 0.000 2.181 400 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 400 Y C 1.854 177.599 175.900 -0.258 0.000 1.146 400 Y CA 1.627 59.489 58.100 -0.397 0.000 1.164 400 Y CB 0.040 37.921 38.460 -0.964 0.000 0.982 400 Y HN -0.047 nan 8.280 nan 0.000 0.515 401 E N -0.708 119.396 120.200 -0.160 0.000 2.435 401 E HA -0.071 4.279 4.350 0.000 0.000 0.195 401 E C 1.528 178.048 176.600 -0.133 0.000 1.029 401 E CA 0.731 57.046 56.400 -0.141 0.000 0.865 401 E CB 0.157 29.841 29.700 -0.026 0.000 0.833 401 E HN 0.629 nan 8.360 nan 0.000 0.510 402 E N -0.352 119.777 120.200 -0.119 0.000 2.372 402 E HA 0.138 4.488 4.350 0.000 0.000 0.201 402 E C 1.505 178.047 176.600 -0.096 0.000 0.938 402 E CA 0.171 56.520 56.400 -0.086 0.000 0.944 402 E CB 0.643 30.313 29.700 -0.049 0.000 0.937 402 E HN 0.154 nan 8.360 nan 0.000 0.495 403 I N -0.465 120.031 120.570 -0.123 0.000 4.032 403 I HA 0.264 4.434 4.170 0.000 0.000 0.313 403 I C 0.832 176.847 176.117 -0.170 0.000 1.272 403 I CA 0.224 61.457 61.300 -0.111 0.000 1.307 403 I CB 1.126 39.086 38.000 -0.067 0.000 1.155 403 I HN 0.079 nan 8.210 nan 0.000 0.431 404 G N 1.923 110.551 108.800 -0.287 0.000 2.555 404 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 404 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 404 G C -2.447 172.165 174.900 -0.479 0.000 1.275 404 G CA -0.397 44.455 45.100 -0.413 0.000 0.871 404 G HN -0.084 nan 8.290 nan 0.000 0.603 405 P HA -0.091 nan 4.420 nan 0.000 0.228 405 P C 1.863 179.123 177.300 -0.066 0.000 1.151 405 P CA 1.892 64.889 63.100 -0.173 0.000 0.770 405 P CB -0.130 31.572 31.700 0.003 0.000 0.786 406 S N 1.049 116.677 115.700 -0.119 0.000 2.419 406 S HA -0.174 4.296 4.470 0.000 0.000 0.233 406 S C 2.140 176.690 174.600 -0.083 0.000 1.016 406 S CA 1.131 59.279 58.200 -0.085 0.000 0.974 406 S CB -1.757 61.395 63.200 -0.079 0.000 0.786 406 S HN 0.346 nan 8.310 nan 0.000 0.492 407 I N -0.566 119.936 120.570 -0.113 0.000 2.454 407 I HA -0.062 4.108 4.170 0.000 0.000 0.254 407 I C 1.725 177.572 176.117 -0.451 0.000 1.156 407 I CA 0.992 62.195 61.300 -0.162 0.000 1.433 407 I CB -1.104 36.833 38.000 -0.106 0.000 1.082 407 I HN 0.274 nan 8.210 nan 0.000 0.432 408 C N 1.255 120.350 119.300 -0.342 0.000 2.539 408 C HA 0.159 4.619 4.460 0.000 0.000 0.271 408 C C 2.713 177.642 174.990 -0.101 0.000 1.412 408 C CA 0.021 58.849 59.018 -0.316 0.000 1.729 408 C CB -1.700 26.031 27.740 -0.015 0.000 1.739 408 C HN 0.488 nan 8.230 nan 0.000 0.570 409 R N 0.021 120.489 120.500 -0.054 0.000 2.073 409 R HA -0.031 4.309 4.340 0.000 0.000 0.229 409 R C 0.746 177.115 176.300 0.114 0.000 1.120 409 R CA 0.890 57.002 56.100 0.019 0.000 0.967 409 R CB -0.194 30.115 30.300 0.014 0.000 0.862 409 R HN 0.552 nan 8.270 nan 0.000 0.436 410 H N 0.638 119.739 119.070 0.052 0.000 2.458 410 H HA 0.301 4.857 4.556 -0.000 0.000 0.330 410 H C -0.966 174.529 175.328 0.279 0.000 1.111 410 H CA -0.609 55.525 56.048 0.143 0.000 1.245 410 H CB 0.761 30.607 29.762 0.140 0.000 1.456 410 H HN -0.094 nan 8.280 nan 0.000 0.488 411 N N 6.478 125.001 118.700 -0.295 0.000 2.664 411 N HA 0.184 4.924 4.740 0.000 0.000 0.257 411 N C -2.808 172.620 175.510 -0.137 0.000 1.108 411 N CA -1.373 51.603 53.050 -0.122 0.000 0.822 411 N CB 1.818 40.155 38.487 -0.250 0.000 1.199 411 N HN 0.510 nan 8.380 nan 0.000 0.529 412 P HA -0.122 nan 4.420 nan 0.000 0.259 412 P C 0.369 177.845 177.300 0.295 0.000 1.155 412 P CA 0.271 63.434 63.100 0.105 0.000 0.759 412 P CB 0.708 32.497 31.700 0.149 0.000 0.753 413 V N 5.462 125.474 119.914 0.163 0.000 3.051 413 V HA 0.490 4.610 4.120 0.000 0.000 0.306 413 V C -0.048 176.173 176.094 0.212 0.000 1.083 413 V CA 0.570 62.900 62.300 0.050 0.000 1.104 413 V CB -0.226 31.392 31.823 -0.342 0.000 1.027 413 V HN 0.574 nan 8.190 nan 0.000 0.483 414 F N 1.362 121.321 119.950 0.016 0.000 2.770 414 F HA 0.750 5.277 4.527 0.000 0.000 0.313 414 F C 0.075 175.916 175.800 0.068 0.000 1.154 414 F CA -0.264 57.748 58.000 0.019 0.000 0.923 414 F CB 1.281 40.262 39.000 -0.033 0.000 1.301 414 F HN 0.989 nan 8.300 nan 0.000 0.449 415 G N 0.649 109.559 108.800 0.182 0.000 2.145 415 G HA2 0.174 4.134 3.960 0.000 0.000 0.145 415 G HA3 0.174 4.134 3.960 0.000 0.000 0.145 415 G C -1.155 173.803 174.900 0.096 0.000 1.017 415 G CA -0.122 45.059 45.100 0.134 0.000 0.682 415 G HN 1.069 nan 8.290 nan 0.000 0.504 416 V N 0.000 119.940 119.914 0.043 0.000 2.409 416 V HA 0.000 4.120 4.120 0.000 0.000 0.244 416 V CA 0.000 62.259 62.300 -0.068 0.000 1.235 416 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 416 V HN 0.000 nan 8.190 nan 0.000 0.556