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 3mfh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKFTWKELI QLGSPSKAYE SSLACIAHID MNAFFAQVEQ MRCGLSKEDP DATA SEQUENCE VVCVQWNSII AVSYAARKYG ISRMDTIQEA LKKCSNLIPI HTAVFKKGED DATA SEQUENCE FWQYHDGCGS WVXXPAKQIS VEDHKVSLEP YRRESRKALA IFKWACDLVE DATA SEQUENCE RASIDEVFLD LGRICFNMLM FDNEYELTGD LKLKDALSNI REAFIGGNYD DATA SEQUENCE INSHLPLIPE KIKSLKFEGD VFNPEGRDLI TDWDDVILAL GSQVCKGIRD DATA SEQUENCE SIKDILGYTT SCGLSSTKNV CKLASNYKKP DAQTIVKNDC LLDFLDCGKF DATA SEQUENCE EITSFWTLGG VLGKELIDVL DLPHENSIKH IRETWPDNAG QLKEFLDAKV DATA SEQUENCE KQSDYDRSTS NIDPLKTADL AEKLFKLSRG RYGLPLSSRP VVKSMMSNKN DATA SEQUENCE LRGKSCNSIV DCISWLEVFC AELTSRIQDL EQEYNKIVIP RTVSISLKTK DATA SEQUENCE SYEVYRKSGP VAYKGINFQS HELLKVGIKF VTDLDIKGKN KSYYPLTKLS DATA SEQUENCE MTITNFDIID LQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 S N 0.310 116.075 115.700 0.108 0.000 2.566 2 S HA 0.129 4.595 4.470 -0.007 0.000 0.280 2 S C 0.945 175.594 174.600 0.082 0.000 1.343 2 S CA 0.377 58.675 58.200 0.164 0.000 1.036 2 S CB 0.543 63.982 63.200 0.397 0.000 0.866 2 S HN 0.598 nan 8.310 nan 0.000 0.526 3 K N 1.671 122.000 120.400 -0.119 0.000 2.439 3 K HA 0.052 4.368 4.320 -0.007 0.000 0.197 3 K C -0.342 176.047 176.600 -0.352 0.000 1.041 3 K CA 0.678 56.749 56.287 -0.360 0.000 0.970 3 K CB -0.018 32.028 32.500 -0.757 0.000 0.773 3 K HN 0.524 nan 8.250 nan 0.000 0.479 4 F N 0.284 120.359 119.950 0.208 0.000 2.483 4 F HA 0.186 4.709 4.527 -0.007 0.000 0.329 4 F C 0.940 176.657 175.800 -0.138 0.000 1.064 4 F CA -1.177 56.840 58.000 0.028 0.000 0.986 4 F CB 1.272 40.278 39.000 0.010 0.000 1.218 4 F HN -0.202 nan 8.300 nan 0.000 0.484 5 T N -3.369 111.152 114.554 -0.055 0.000 2.952 5 T HA 0.221 4.567 4.350 -0.007 0.000 0.286 5 T C 0.450 175.061 174.700 -0.148 0.000 1.024 5 T CA -0.722 61.266 62.100 -0.187 0.000 1.029 5 T CB 1.040 69.793 68.868 -0.192 0.000 1.094 5 T HN 0.649 nan 8.240 nan 0.000 0.515 6 W N 0.761 121.987 121.300 -0.123 0.000 2.321 6 W HA -0.043 4.613 4.660 -0.007 0.000 0.306 6 W C 2.744 179.203 176.519 -0.099 0.000 1.217 6 W CA 1.397 58.642 57.345 -0.166 0.000 1.257 6 W CB -0.089 29.265 29.460 -0.177 0.000 1.145 6 W HN 0.796 nan 8.180 nan 0.000 0.509 7 K N 0.789 121.289 120.400 0.166 0.000 2.020 7 K HA -0.270 4.045 4.320 -0.007 0.000 0.212 7 K C 1.720 178.331 176.600 0.018 0.000 1.050 7 K CA 2.166 58.506 56.287 0.089 0.000 0.929 7 K CB -0.323 32.209 32.500 0.054 0.000 0.714 7 K HN 0.160 nan 8.250 nan 0.000 0.443 8 E N 0.293 120.487 120.200 -0.010 0.000 2.110 8 E HA -0.204 4.142 4.350 -0.007 0.000 0.193 8 E C 1.948 178.498 176.600 -0.082 0.000 0.988 8 E CA 1.038 57.415 56.400 -0.039 0.000 0.804 8 E CB -0.051 29.657 29.700 0.014 0.000 0.745 8 E HN 0.206 nan 8.360 nan 0.000 0.458 9 L N 0.755 121.916 121.223 -0.104 0.000 2.023 9 L HA -0.089 4.247 4.340 -0.007 0.000 0.205 9 L C 2.016 178.874 176.870 -0.020 0.000 1.073 9 L CA 1.501 56.271 54.840 -0.116 0.000 0.745 9 L CB -0.237 41.652 42.059 -0.282 0.000 0.900 9 L HN 0.088 nan 8.230 nan 0.000 0.435 10 I N -0.076 120.497 120.570 0.004 0.000 2.361 10 I HA -0.315 3.851 4.170 -0.007 0.000 0.251 10 I C 2.489 178.460 176.117 -0.242 0.000 1.133 10 I CA 1.484 62.712 61.300 -0.119 0.000 1.413 10 I CB -0.367 37.684 38.000 0.084 0.000 1.073 10 I HN 0.540 nan 8.210 nan 0.000 0.424 11 Q N 1.154 120.875 119.800 -0.132 0.000 2.437 11 Q HA -0.137 4.198 4.340 -0.007 0.000 0.210 11 Q C 1.977 177.882 176.000 -0.159 0.000 0.972 11 Q CA 1.080 56.802 55.803 -0.135 0.000 0.903 11 Q CB -0.316 28.363 28.738 -0.098 0.000 0.967 11 Q HN 0.536 nan 8.270 nan 0.000 0.486 12 L N 0.521 121.641 121.223 -0.173 0.000 2.191 12 L HA -0.065 4.271 4.340 -0.007 0.000 0.212 12 L C 2.256 179.016 176.870 -0.184 0.000 1.103 12 L CA 0.998 55.758 54.840 -0.133 0.000 0.769 12 L CB -0.569 41.466 42.059 -0.040 0.000 0.908 12 L HN 0.498 nan 8.230 nan 0.000 0.438 13 G N -1.288 107.287 108.800 -0.375 0.000 2.920 13 G HA2 -0.110 3.846 3.960 -0.007 0.000 0.208 13 G HA3 -0.110 3.846 3.960 -0.007 0.000 0.208 13 G C 0.682 175.481 174.900 -0.169 0.000 1.159 13 G CA 0.204 45.101 45.100 -0.338 0.000 0.784 13 G HN 0.267 nan 8.290 nan 0.000 0.535 14 S N 0.535 116.156 115.700 -0.132 0.000 2.438 14 S HA 0.495 4.960 4.470 -0.007 0.000 0.316 14 S C -1.292 173.287 174.600 -0.036 0.000 1.084 14 S CA -1.482 56.675 58.200 -0.071 0.000 1.107 14 S CB 2.016 65.178 63.200 -0.064 0.000 0.981 14 S HN -0.092 nan 8.310 nan 0.000 0.466 15 P HA -0.113 nan 4.420 nan 0.000 0.218 15 P C 1.549 178.869 177.300 0.034 0.000 1.148 15 P CA 1.202 64.304 63.100 0.003 0.000 0.822 15 P CB -0.047 31.652 31.700 -0.003 0.000 0.784 16 S N -1.039 114.680 115.700 0.032 0.000 2.436 16 S HA -0.003 4.463 4.470 -0.007 0.000 0.228 16 S C 1.594 176.279 174.600 0.142 0.000 1.014 16 S CA 0.796 59.037 58.200 0.068 0.000 0.950 16 S CB -0.587 62.637 63.200 0.040 0.000 0.784 16 S HN 0.175 nan 8.310 nan 0.000 0.504 17 K N 0.260 120.691 120.400 0.052 0.000 2.402 17 K HA 0.461 4.777 4.320 -0.007 0.000 0.203 17 K C 2.016 178.525 176.600 -0.153 0.000 1.077 17 K CA 0.464 56.718 56.287 -0.056 0.000 1.051 17 K CB 0.264 32.715 32.500 -0.083 0.000 0.907 17 K HN 0.340 nan 8.250 nan 0.000 0.554 18 A N 1.584 124.374 122.820 -0.051 0.000 1.940 18 A HA -0.232 4.083 4.320 -0.007 0.000 0.219 18 A C 2.106 179.635 177.584 -0.092 0.000 1.176 18 A CA 1.559 53.552 52.037 -0.073 0.000 0.631 18 A CB -0.893 18.087 19.000 -0.033 0.000 0.814 18 A HN 0.552 nan 8.150 nan 0.000 0.446 19 Y N -0.325 119.923 120.300 -0.088 0.000 2.384 19 Y HA -0.103 4.443 4.550 -0.007 0.000 0.289 19 Y C 1.805 177.645 175.900 -0.100 0.000 1.152 19 Y CA 1.468 59.505 58.100 -0.106 0.000 1.258 19 Y CB -0.369 38.011 38.460 -0.134 0.000 0.979 19 Y HN 0.457 nan 8.280 nan 0.000 0.549 20 E N 0.992 120.645 120.200 -0.913 0.000 2.385 20 E HA -0.008 4.338 4.350 -0.007 0.000 0.194 20 E C 0.429 176.834 176.600 -0.325 0.000 1.013 20 E CA 0.244 56.180 56.400 -0.774 0.000 0.866 20 E CB 0.066 29.222 29.700 -0.906 0.000 0.832 20 E HN 0.345 nan 8.360 nan 0.000 0.500 21 S N -0.072 115.484 115.700 -0.240 0.000 2.564 21 S HA 0.062 4.527 4.470 -0.007 0.000 0.278 21 S C 0.990 175.545 174.600 -0.075 0.000 1.333 21 S CA -0.101 58.023 58.200 -0.128 0.000 1.048 21 S CB 1.358 64.483 63.200 -0.125 0.000 0.900 21 S HN 0.225 nan 8.310 nan 0.000 0.505 22 S N 4.488 120.192 115.700 0.007 0.000 2.442 22 S HA -0.046 4.419 4.470 -0.007 0.000 0.236 22 S C 1.449 176.012 174.600 -0.063 0.000 1.007 22 S CA 0.881 59.131 58.200 0.083 0.000 0.965 22 S CB -0.331 63.076 63.200 0.344 0.000 0.773 22 S HN 0.736 nan 8.310 nan 0.000 0.504 23 L N 1.261 122.359 121.223 -0.209 0.000 2.599 23 L HA 0.227 4.562 4.340 -0.007 0.000 0.230 23 L C 1.153 177.920 176.870 -0.173 0.000 1.141 23 L CA -0.483 54.162 54.840 -0.325 0.000 0.877 23 L CB -0.741 41.090 42.059 -0.381 0.000 1.009 23 L HN 0.189 nan 8.230 nan 0.000 0.447 24 A N -0.269 122.483 122.820 -0.113 0.000 2.555 24 A HA 0.009 4.325 4.320 -0.007 0.000 0.233 24 A C -0.024 177.525 177.584 -0.058 0.000 1.060 24 A CA 0.108 52.101 52.037 -0.074 0.000 0.759 24 A CB 0.068 19.037 19.000 -0.052 0.000 0.995 24 A HN 0.383 nan 8.150 nan 0.000 0.506 25 C N 5.398 124.674 119.300 -0.040 0.000 2.386 25 C HA 0.620 5.076 4.460 -0.007 0.000 0.318 25 C C -0.703 174.281 174.990 -0.009 0.000 1.128 25 C CA -0.822 58.180 59.018 -0.026 0.000 1.438 25 C CB -1.355 26.366 27.740 -0.030 0.000 1.987 25 C HN 0.630 nan 8.230 nan 0.000 0.426 26 I N 4.646 125.217 120.570 0.002 0.000 2.562 26 I HA 0.703 4.869 4.170 -0.007 0.000 0.301 26 I C 0.504 176.648 176.117 0.046 0.000 1.003 26 I CA -0.351 60.965 61.300 0.028 0.000 1.127 26 I CB 1.467 39.486 38.000 0.031 0.000 1.304 26 I HN 0.745 nan 8.210 nan 0.000 0.446 27 A N 4.958 127.814 122.820 0.061 0.000 2.365 27 A HA 0.565 4.881 4.320 -0.007 0.000 0.318 27 A C -1.069 176.549 177.584 0.056 0.000 1.091 27 A CA -0.516 51.543 52.037 0.038 0.000 0.763 27 A CB 1.357 20.346 19.000 -0.019 0.000 1.248 27 A HN 0.850 nan 8.150 nan 0.000 0.442 28 H N 2.538 121.541 119.070 -0.112 0.000 2.505 28 H HA 0.657 5.208 4.556 -0.007 0.000 0.338 28 H C -1.600 173.563 175.328 -0.275 0.000 1.057 28 H CA -0.423 55.420 56.048 -0.342 0.000 1.202 28 H CB 0.936 30.476 29.762 -0.371 0.000 1.466 28 H HN 0.561 nan 8.280 nan 0.000 0.499 29 I N 4.914 125.013 120.570 -0.786 0.000 2.447 29 I HA 0.132 4.298 4.170 -0.007 0.000 0.287 29 I C -0.687 175.068 176.117 -0.602 0.000 1.023 29 I CA -0.597 60.406 61.300 -0.494 0.000 1.083 29 I CB 2.064 39.844 38.000 -0.368 0.000 1.245 29 I HN 0.506 nan 8.210 nan 0.000 0.434 30 D N 7.912 128.104 120.400 -0.347 0.000 2.629 30 D HA 0.316 4.952 4.640 -0.007 0.000 0.250 30 D C -0.560 175.676 176.300 -0.107 0.000 1.126 30 D CA -0.536 53.310 54.000 -0.257 0.000 0.852 30 D CB 1.803 42.520 40.800 -0.137 0.000 1.335 30 D HN 0.251 nan 8.370 nan 0.000 0.518 31 M N 2.469 121.989 119.600 -0.134 0.000 2.238 31 M HA 0.096 4.571 4.480 -0.007 0.000 0.350 31 M C 0.218 176.561 176.300 0.072 0.000 1.321 31 M CA 0.152 55.423 55.300 -0.048 0.000 1.097 31 M CB -0.385 32.069 32.600 -0.245 0.000 1.713 31 M HN 0.204 nan 8.290 nan 0.000 0.455 32 N N 1.975 120.758 118.700 0.138 0.000 2.497 32 N HA 0.302 5.038 4.740 -0.007 0.000 0.268 32 N C 0.365 176.064 175.510 0.315 0.000 1.171 32 N CA 0.038 53.223 53.050 0.225 0.000 0.948 32 N CB 0.522 39.063 38.487 0.091 0.000 1.069 32 N HN 0.830 nan 8.380 nan 0.000 0.460 33 A N 1.829 124.844 122.820 0.325 0.000 2.511 33 A HA -0.256 4.060 4.320 -0.007 0.000 0.297 33 A C 1.013 178.695 177.584 0.164 0.000 1.476 33 A CA 0.319 52.465 52.037 0.181 0.000 0.757 33 A CB -1.968 17.154 19.000 0.204 0.000 1.072 33 A HN 0.768 nan 8.150 nan 0.000 0.413 34 F N 0.430 120.363 119.950 -0.028 0.000 2.043 34 F HA -0.125 4.398 4.527 -0.006 0.000 0.297 34 F C 1.721 177.583 175.800 0.104 0.000 1.121 34 F CA 2.684 60.675 58.000 -0.015 0.000 1.199 34 F CB -0.487 38.500 39.000 -0.021 0.000 0.968 34 F HN 0.459 nan 8.300 nan 0.000 0.478 35 F N 0.528 120.207 119.950 -0.452 0.000 2.216 35 F HA -0.042 4.481 4.527 -0.006 0.000 0.300 35 F C 2.596 178.220 175.800 -0.294 0.000 1.085 35 F CA 0.718 58.303 58.000 -0.691 0.000 1.326 35 F CB -1.931 36.525 39.000 -0.906 0.000 1.027 35 F HN 0.106 nan 8.300 nan 0.000 0.497 36 A N -0.424 122.407 122.820 0.017 0.000 1.929 36 A HA -0.171 4.145 4.320 -0.007 0.000 0.216 36 A C 2.196 179.826 177.584 0.077 0.000 1.176 36 A CA 1.123 53.184 52.037 0.039 0.000 0.628 36 A CB -0.672 18.341 19.000 0.023 0.000 0.816 36 A HN 0.381 nan 8.150 nan 0.000 0.444 37 Q N -0.355 119.507 119.800 0.105 0.000 2.124 37 Q HA -0.117 4.219 4.340 -0.007 0.000 0.202 37 Q C 2.156 178.317 176.000 0.269 0.000 0.977 37 Q CA 1.606 57.538 55.803 0.216 0.000 0.850 37 Q CB -0.338 28.599 28.738 0.333 0.000 0.901 37 Q HN 0.510 nan 8.270 nan 0.000 0.429 38 V N 1.431 121.391 119.914 0.077 0.000 2.295 38 V HA -0.243 3.873 4.120 -0.007 0.000 0.246 38 V C 2.140 178.302 176.094 0.112 0.000 1.049 38 V CA 1.747 64.117 62.300 0.117 0.000 1.024 38 V CB -0.463 31.318 31.823 -0.070 0.000 0.648 38 V HN 0.309 nan 8.190 nan 0.000 0.447 39 E N -0.161 120.095 120.200 0.093 0.000 2.072 39 E HA -0.234 4.112 4.350 -0.007 0.000 0.191 39 E C 2.181 178.789 176.600 0.013 0.000 0.985 39 E CA 1.189 57.608 56.400 0.031 0.000 0.801 39 E CB -0.436 29.298 29.700 0.058 0.000 0.750 39 E HN 0.681 nan 8.360 nan 0.000 0.452 40 Q N -0.051 119.782 119.800 0.054 0.000 2.045 40 Q HA -0.185 4.151 4.340 -0.007 0.000 0.206 40 Q C 1.974 177.995 176.000 0.034 0.000 0.991 40 Q CA 1.503 57.335 55.803 0.049 0.000 0.851 40 Q CB 0.013 28.800 28.738 0.082 0.000 0.911 40 Q HN 0.167 nan 8.270 nan 0.000 0.418 41 M N -0.035 119.602 119.600 0.062 0.000 2.175 41 M HA -0.119 4.357 4.480 -0.007 0.000 0.264 41 M C 2.193 178.487 176.300 -0.010 0.000 1.063 41 M CA 1.429 56.739 55.300 0.017 0.000 1.119 41 M CB -1.091 31.510 32.600 0.002 0.000 1.377 41 M HN 0.245 nan 8.290 nan 0.000 0.415 42 R N -0.435 120.056 120.500 -0.015 0.000 2.096 42 R HA -0.117 4.219 4.340 -0.007 0.000 0.235 42 R C 1.578 177.829 176.300 -0.081 0.000 1.127 42 R CA 1.541 57.602 56.100 -0.065 0.000 0.968 42 R CB -0.080 30.134 30.300 -0.143 0.000 0.861 42 R HN 0.373 nan 8.270 nan 0.000 0.440 43 C N 0.496 119.752 119.300 -0.073 0.000 2.673 43 C HA 0.325 4.781 4.460 -0.007 0.000 0.274 43 C C 1.156 176.127 174.990 -0.031 0.000 1.276 43 C CA 0.198 59.180 59.018 -0.060 0.000 1.701 43 C CB -0.630 27.076 27.740 -0.056 0.000 1.836 43 C HN 0.808 nan 8.230 nan 0.000 0.596 44 G N 1.286 110.070 108.800 -0.026 0.000 2.225 44 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.267 44 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.267 44 G C -0.014 174.881 174.900 -0.008 0.000 1.024 44 G CA 0.217 45.306 45.100 -0.018 0.000 0.784 44 G HN 0.560 nan 8.290 nan 0.000 0.507 45 L N 0.097 121.319 121.223 -0.002 0.000 2.448 45 L HA 0.724 5.060 4.340 -0.007 0.000 0.258 45 L C 1.253 178.132 176.870 0.016 0.000 1.104 45 L CA -0.250 54.595 54.840 0.008 0.000 0.800 45 L CB 1.325 43.392 42.059 0.012 0.000 1.241 45 L HN 0.401 nan 8.230 nan 0.000 0.472 46 S N -1.011 114.703 115.700 0.023 0.000 2.718 46 S HA 0.467 4.933 4.470 -0.007 0.000 0.300 46 S C 0.779 175.406 174.600 0.046 0.000 1.117 46 S CA -0.136 58.081 58.200 0.029 0.000 1.002 46 S CB 1.689 64.904 63.200 0.025 0.000 1.092 46 S HN 0.588 nan 8.310 nan 0.000 0.542 47 K N 0.433 120.863 120.400 0.050 0.000 2.218 47 K HA -0.115 4.201 4.320 -0.007 0.000 0.205 47 K C 1.560 178.204 176.600 0.074 0.000 1.046 47 K CA 2.280 58.607 56.287 0.067 0.000 0.933 47 K CB -1.342 31.191 32.500 0.056 0.000 0.728 47 K HN 0.807 nan 8.250 nan 0.000 0.454 48 E N 0.926 121.162 120.200 0.060 0.000 2.385 48 E HA 0.058 4.403 4.350 -0.007 0.000 0.194 48 E C -0.131 176.513 176.600 0.073 0.000 1.013 48 E CA 0.100 56.539 56.400 0.066 0.000 0.866 48 E CB 0.306 30.037 29.700 0.052 0.000 0.832 48 E HN 0.571 nan 8.360 nan 0.000 0.500 49 D N 2.046 122.481 120.400 0.058 0.000 2.390 49 D HA 0.027 4.663 4.640 -0.007 0.000 0.249 49 D C -2.089 174.239 176.300 0.047 0.000 1.144 49 D CA -1.424 52.602 54.000 0.044 0.000 0.880 49 D CB 0.931 41.747 40.800 0.027 0.000 1.182 49 D HN 0.008 nan 8.370 nan 0.000 0.451 50 P HA 0.047 nan 4.420 nan 0.000 0.230 50 P C -0.121 177.156 177.300 -0.039 0.000 1.791 50 P CA -0.232 62.874 63.100 0.011 0.000 1.020 50 P CB 0.100 31.772 31.700 -0.046 0.000 1.977 51 V N 3.155 123.060 119.914 -0.014 0.000 2.686 51 V HA 0.189 4.305 4.120 -0.007 0.000 0.295 51 V C 0.921 176.983 176.094 -0.053 0.000 1.055 51 V CA -0.171 62.109 62.300 -0.034 0.000 1.050 51 V CB 1.565 33.389 31.823 0.002 0.000 0.984 51 V HN 0.317 nan 8.190 nan 0.000 0.482 52 V N 2.388 122.248 119.914 -0.089 0.000 2.709 52 V HA 0.586 4.702 4.120 -0.007 0.000 0.308 52 V C -0.341 175.704 176.094 -0.081 0.000 1.062 52 V CA -0.920 61.324 62.300 -0.094 0.000 0.901 52 V CB 1.279 33.023 31.823 -0.130 0.000 1.003 52 V HN 0.937 nan 8.190 nan 0.000 0.425 53 C N 4.992 124.262 119.300 -0.051 0.000 2.435 53 C HA 0.804 5.260 4.460 -0.007 0.000 0.375 53 C C 0.132 175.088 174.990 -0.057 0.000 1.281 53 C CA 0.125 59.133 59.018 -0.017 0.000 1.963 53 C CB -0.163 27.593 27.740 0.026 0.000 2.490 53 C HN 0.892 nan 8.230 nan 0.000 0.557 54 V N 6.725 126.599 119.914 -0.067 0.000 2.555 54 V HA 0.486 4.602 4.120 -0.007 0.000 0.302 54 V C -0.330 175.556 176.094 -0.345 0.000 1.038 54 V CA -0.383 61.866 62.300 -0.085 0.000 0.887 54 V CB 1.563 33.428 31.823 0.070 0.000 0.991 54 V HN 0.865 nan 8.190 nan 0.000 0.434 55 Q N 3.193 122.832 119.800 -0.268 0.000 2.347 55 Q HA 0.375 4.711 4.340 -0.007 0.000 0.265 55 Q C -0.600 175.329 176.000 -0.119 0.000 1.024 55 Q CA -0.317 55.193 55.803 -0.489 0.000 0.731 55 Q CB 0.963 29.513 28.738 -0.313 0.000 1.245 55 Q HN 0.829 nan 8.270 nan 0.000 0.472 56 W N 1.779 123.286 121.300 0.345 0.000 2.415 56 W HA -0.459 4.196 4.660 -0.009 0.000 0.295 56 W C 0.938 177.632 176.519 0.291 0.000 1.773 56 W CA 0.819 58.374 57.345 0.351 0.000 1.863 56 W CB -1.181 28.405 29.460 0.211 0.000 0.927 56 W HN 0.601 nan 8.180 nan 0.000 0.461 57 N N 0.519 119.498 118.700 0.465 0.000 2.203 57 N HA 0.169 4.904 4.740 -0.007 0.000 0.207 57 N C -0.669 174.965 175.510 0.207 0.000 1.130 57 N CA 0.601 53.836 53.050 0.308 0.000 0.861 57 N CB 0.706 39.337 38.487 0.239 0.000 1.005 57 N HN 0.019 nan 8.380 nan 0.000 0.507 58 S N 1.078 116.888 115.700 0.183 0.000 2.525 58 S HA 0.418 4.884 4.470 -0.007 0.000 0.290 58 S C 0.227 174.849 174.600 0.037 0.000 1.152 58 S CA -0.613 57.645 58.200 0.097 0.000 1.072 58 S CB 1.621 64.878 63.200 0.096 0.000 1.027 58 S HN 0.003 nan 8.310 nan 0.000 0.500 59 I N 3.486 124.056 120.570 -0.001 0.000 2.436 59 I HA 0.133 4.299 4.170 -0.007 0.000 0.289 59 I C 1.088 177.169 176.117 -0.060 0.000 1.083 59 I CA 0.356 61.629 61.300 -0.044 0.000 1.372 59 I CB -0.048 37.916 38.000 -0.061 0.000 1.408 59 I HN 0.763 nan 8.210 nan 0.000 0.516 60 I N 5.153 125.675 120.570 -0.079 0.000 3.462 60 I HA 0.208 4.374 4.170 -0.007 0.000 0.290 60 I C 0.725 176.727 176.117 -0.192 0.000 1.236 60 I CA 0.352 61.582 61.300 -0.117 0.000 1.418 60 I CB 0.512 38.461 38.000 -0.085 0.000 1.102 60 I HN 0.645 nan 8.210 nan 0.000 0.441 61 A N 0.145 122.874 122.820 -0.151 0.000 2.547 61 A HA 0.593 4.909 4.320 -0.007 0.000 0.297 61 A C -1.590 175.926 177.584 -0.113 0.000 1.056 61 A CA -0.378 51.563 52.037 -0.161 0.000 0.688 61 A CB 1.755 20.644 19.000 -0.184 0.000 1.282 61 A HN -0.072 nan 8.150 nan 0.000 0.400 62 V N 3.169 123.006 119.914 -0.128 0.000 2.376 62 V HA 0.619 4.735 4.120 -0.007 0.000 0.287 62 V C 0.473 176.480 176.094 -0.144 0.000 1.015 62 V CA 0.174 62.399 62.300 -0.125 0.000 0.834 62 V CB 1.210 32.950 31.823 -0.139 0.000 1.001 62 V HN 1.727 nan 8.190 nan 0.000 0.428 63 S N 5.436 121.100 115.700 -0.060 0.000 2.549 63 S HA 0.021 4.487 4.470 -0.007 0.000 0.278 63 S C 0.716 175.287 174.600 -0.048 0.000 1.344 63 S CA 0.483 58.691 58.200 0.013 0.000 1.025 63 S CB 0.141 63.379 63.200 0.063 0.000 0.851 63 S HN 0.731 nan 8.310 nan 0.000 0.530 64 Y N 1.617 121.944 120.300 0.044 0.000 2.293 64 Y HA 0.010 4.556 4.550 -0.007 0.000 0.291 64 Y C 2.715 178.645 175.900 0.050 0.000 1.137 64 Y CA 1.287 59.412 58.100 0.041 0.000 1.202 64 Y CB -1.046 37.438 38.460 0.040 0.000 0.990 64 Y HN 0.874 nan 8.280 nan 0.000 0.537 65 A N 0.125 123.053 122.820 0.179 0.000 1.883 65 A HA -0.192 4.124 4.320 -0.007 0.000 0.217 65 A C 2.431 180.129 177.584 0.189 0.000 1.186 65 A CA 2.021 54.151 52.037 0.154 0.000 0.624 65 A CB -1.191 17.892 19.000 0.138 0.000 0.822 65 A HN 0.392 nan 8.150 nan 0.000 0.444 66 A N -0.532 122.369 122.820 0.135 0.000 2.014 66 A HA -0.061 4.255 4.320 -0.007 0.000 0.218 66 A C 2.144 179.814 177.584 0.144 0.000 1.163 66 A CA 1.121 53.251 52.037 0.155 0.000 0.652 66 A CB -0.394 18.614 19.000 0.013 0.000 0.808 66 A HN 0.552 nan 8.150 nan 0.000 0.449 67 R N 0.133 120.646 120.500 0.022 0.000 2.152 67 R HA -0.083 4.253 4.340 -0.007 0.000 0.232 67 R C 1.637 177.939 176.300 0.003 0.000 1.117 67 R CA 1.339 57.420 56.100 -0.032 0.000 0.981 67 R CB -0.231 29.975 30.300 -0.156 0.000 0.870 67 R HN 0.496 nan 8.270 nan 0.000 0.451 68 K N -0.274 120.129 120.400 0.005 0.000 2.362 68 K HA -0.130 4.186 4.320 -0.007 0.000 0.200 68 K C 0.984 177.431 176.600 -0.255 0.000 1.046 68 K CA 1.071 57.286 56.287 -0.120 0.000 0.952 68 K CB 0.046 32.441 32.500 -0.175 0.000 0.753 68 K HN 0.291 nan 8.250 nan 0.000 0.466 69 Y N -0.211 120.078 120.300 -0.019 0.000 2.511 69 Y HA 0.076 4.622 4.550 -0.006 0.000 0.279 69 Y C 1.589 177.473 175.900 -0.027 0.000 1.157 69 Y CA 0.505 58.592 58.100 -0.022 0.000 1.300 69 Y CB 0.732 39.176 38.460 -0.026 0.000 1.052 69 Y HN 0.242 nan 8.280 nan 0.000 0.529 70 G N 0.491 109.333 108.800 0.070 0.000 2.159 70 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.227 70 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.227 70 G C 0.125 175.037 174.900 0.020 0.000 0.986 70 G CA -0.166 44.952 45.100 0.030 0.000 0.651 70 G HN 0.247 nan 8.290 nan 0.000 0.523 71 I N 1.986 122.574 120.570 0.030 0.000 2.556 71 I HA 0.374 4.540 4.170 -0.007 0.000 0.284 71 I C 0.514 176.605 176.117 -0.044 0.000 1.114 71 I CA 0.330 61.624 61.300 -0.010 0.000 1.418 71 I CB 1.140 39.130 38.000 -0.017 0.000 1.394 71 I HN 0.116 nan 8.210 nan 0.000 0.552 72 S N 5.708 121.379 115.700 -0.048 0.000 2.536 72 S HA 0.474 4.940 4.470 -0.007 0.000 0.298 72 S C -0.211 174.350 174.600 -0.064 0.000 1.083 72 S CA -0.890 57.274 58.200 -0.061 0.000 0.995 72 S CB 1.859 65.031 63.200 -0.045 0.000 1.058 72 S HN 0.508 nan 8.310 nan 0.000 0.488 73 R N 1.354 121.807 120.500 -0.078 0.000 2.640 73 R HA 0.041 4.377 4.340 -0.007 0.000 0.270 73 R C 0.325 176.594 176.300 -0.052 0.000 1.024 73 R CA 0.529 56.582 56.100 -0.077 0.000 1.085 73 R CB 0.004 30.250 30.300 -0.091 0.000 0.963 73 R HN 0.666 nan 8.270 nan 0.000 0.426 74 M N 0.029 119.604 119.600 -0.041 0.000 2.931 74 M HA -0.234 4.242 4.480 -0.007 0.000 0.190 74 M C -0.746 175.550 176.300 -0.007 0.000 0.626 74 M CA 0.865 56.154 55.300 -0.017 0.000 0.722 74 M CB -2.016 30.576 32.600 -0.014 0.000 2.597 74 M HN 0.645 nan 8.290 nan 0.000 0.299 75 D N 1.857 122.247 120.400 -0.017 0.000 2.419 75 D HA 0.249 4.885 4.640 -0.007 0.000 0.236 75 D C 1.062 177.366 176.300 0.005 0.000 1.165 75 D CA 0.947 54.942 54.000 -0.009 0.000 0.882 75 D CB 0.648 41.435 40.800 -0.021 0.000 1.201 75 D HN 0.470 nan 8.370 nan 0.000 0.443 76 T N -1.114 113.452 114.554 0.019 0.000 2.882 76 T HA 0.155 4.500 4.350 -0.007 0.000 0.287 76 T C 1.375 176.093 174.700 0.029 0.000 1.014 76 T CA -0.821 61.304 62.100 0.043 0.000 1.049 76 T CB 0.867 69.769 68.868 0.057 0.000 1.001 76 T HN 0.232 nan 8.240 nan 0.000 0.525 77 I N 1.063 121.665 120.570 0.052 0.000 2.335 77 I HA -0.106 4.060 4.170 -0.007 0.000 0.251 77 I C 2.255 178.381 176.117 0.015 0.000 1.129 77 I CA 1.566 62.875 61.300 0.016 0.000 1.402 77 I CB -0.806 37.238 38.000 0.074 0.000 1.069 77 I HN 0.676 nan 8.210 nan 0.000 0.424 78 Q N 0.811 120.645 119.800 0.055 0.000 2.030 78 Q HA -0.225 4.111 4.340 -0.007 0.000 0.204 78 Q C 2.191 178.201 176.000 0.017 0.000 0.986 78 Q CA 2.335 58.166 55.803 0.048 0.000 0.843 78 Q CB -0.442 28.331 28.738 0.058 0.000 0.904 78 Q HN 0.612 nan 8.270 nan 0.000 0.420 79 E N -0.026 120.182 120.200 0.013 0.000 2.085 79 E HA -0.206 4.140 4.350 -0.007 0.000 0.194 79 E C 1.902 178.492 176.600 -0.017 0.000 0.994 79 E CA 1.051 57.451 56.400 0.002 0.000 0.801 79 E CB -0.270 29.433 29.700 0.004 0.000 0.743 79 E HN 0.391 nan 8.360 nan 0.000 0.453 80 A N 1.130 123.929 122.820 -0.035 0.000 1.908 80 A HA -0.181 4.134 4.320 -0.007 0.000 0.218 80 A C 2.201 179.732 177.584 -0.088 0.000 1.181 80 A CA 1.187 53.184 52.037 -0.066 0.000 0.627 80 A CB -0.667 18.275 19.000 -0.097 0.000 0.818 80 A HN 0.149 nan 8.150 nan 0.000 0.445 81 L N -0.641 120.534 121.223 -0.081 0.000 2.131 81 L HA -0.187 4.149 4.340 -0.007 0.000 0.210 81 L C 2.486 179.320 176.870 -0.060 0.000 1.092 81 L CA 1.167 55.956 54.840 -0.084 0.000 0.759 81 L CB -0.360 41.668 42.059 -0.052 0.000 0.903 81 L HN 0.259 nan 8.230 nan 0.000 0.435 82 K N 0.653 121.034 120.400 -0.032 0.000 2.026 82 K HA -0.175 4.141 4.320 -0.007 0.000 0.208 82 K C 2.001 178.591 176.600 -0.016 0.000 1.048 82 K CA 1.458 57.736 56.287 -0.015 0.000 0.929 82 K CB -0.294 32.206 32.500 -0.001 0.000 0.713 82 K HN 0.350 nan 8.250 nan 0.000 0.439 83 K N -0.367 120.021 120.400 -0.020 0.000 2.217 83 K HA -0.035 4.280 4.320 -0.007 0.000 0.202 83 K C 0.783 177.366 176.600 -0.027 0.000 1.051 83 K CA 0.427 56.721 56.287 0.012 0.000 0.952 83 K CB 0.139 32.657 32.500 0.030 0.000 0.736 83 K HN 0.076 nan 8.250 nan 0.000 0.453 84 C N 0.901 120.097 119.300 -0.174 0.000 2.727 84 C HA 0.210 4.665 4.460 -0.007 0.000 0.369 84 C C 1.430 176.251 174.990 -0.283 0.000 1.067 84 C CA -0.743 58.019 59.018 -0.427 0.000 1.273 84 C CB 0.635 27.873 27.740 -0.836 0.000 1.778 84 C HN 0.507 nan 8.230 nan 0.000 0.467 85 S N 3.386 118.967 115.700 -0.198 0.000 2.406 85 S HA -0.133 4.333 4.470 -0.007 0.000 0.228 85 S C 0.890 175.414 174.600 -0.127 0.000 1.020 85 S CA 1.465 59.595 58.200 -0.117 0.000 0.965 85 S CB -0.491 62.675 63.200 -0.057 0.000 0.798 85 S HN 0.925 nan 8.310 nan 0.000 0.488 86 N N 1.417 120.014 118.700 -0.171 0.000 2.362 86 N HA 0.278 5.014 4.740 -0.007 0.000 0.204 86 N C -0.080 175.330 175.510 -0.167 0.000 1.166 86 N CA -0.283 52.687 53.050 -0.133 0.000 0.831 86 N CB -0.381 38.051 38.487 -0.092 0.000 1.008 86 N HN 0.313 nan 8.380 nan 0.000 0.472 87 L N 1.050 122.140 121.223 -0.221 0.000 2.559 87 L HA 0.056 4.392 4.340 -0.007 0.000 0.282 87 L C -0.214 176.545 176.870 -0.186 0.000 1.232 87 L CA 0.683 55.388 54.840 -0.226 0.000 0.885 87 L CB 0.265 42.174 42.059 -0.250 0.000 1.131 87 L HN 0.231 nan 8.230 nan 0.000 0.498 88 I N 7.359 127.830 120.570 -0.164 0.000 2.479 88 I HA 0.272 4.438 4.170 -0.007 0.000 0.279 88 I C -2.163 173.839 176.117 -0.191 0.000 1.102 88 I CA -1.667 59.552 61.300 -0.135 0.000 1.196 88 I CB 0.638 38.600 38.000 -0.064 0.000 1.427 88 I HN 0.505 nan 8.210 nan 0.000 0.503 89 P HA 0.314 nan 4.420 nan 0.000 0.282 89 P C -0.563 176.582 177.300 -0.258 0.000 1.274 89 P CA 0.093 62.873 63.100 -0.534 0.000 0.770 89 P CB 1.173 32.091 31.700 -1.303 0.000 0.867 90 I N 3.316 123.857 120.570 -0.048 0.000 2.418 90 I HA 0.271 4.437 4.170 -0.007 0.000 0.287 90 I C 0.779 177.052 176.117 0.260 0.000 1.008 90 I CA -0.914 60.490 61.300 0.172 0.000 1.104 90 I CB 1.510 39.568 38.000 0.098 0.000 1.264 90 I HN 0.420 nan 8.210 nan 0.000 0.438 91 H N 5.033 124.321 119.070 0.364 0.000 2.629 91 H HA 0.172 4.724 4.556 -0.006 0.000 0.357 91 H C -0.008 175.461 175.328 0.235 0.000 1.121 91 H CA -0.043 56.176 56.048 0.286 0.000 1.406 91 H CB 1.610 31.538 29.762 0.277 0.000 1.456 91 H HN 0.738 nan 8.280 nan 0.000 0.579 92 T N 1.199 115.675 114.554 -0.130 0.000 2.856 92 T HA 0.264 4.610 4.350 -0.007 0.000 0.329 92 T C 0.624 175.329 174.700 0.009 0.000 1.094 92 T CA -0.305 61.788 62.100 -0.011 0.000 1.112 92 T CB 0.343 69.099 68.868 -0.186 0.000 1.009 92 T HN 0.682 nan 8.240 nan 0.000 0.550 93 A N 1.652 124.170 122.820 -0.504 0.000 2.492 93 A HA 0.546 4.862 4.320 -0.007 0.000 0.236 93 A C 0.643 178.065 177.584 -0.271 0.000 1.078 93 A CA -0.071 51.557 52.037 -0.681 0.000 0.773 93 A CB -0.481 17.842 19.000 -1.127 0.000 1.023 93 A HN 1.971 nan 8.150 nan 0.000 0.504 94 V N -2.312 117.503 119.914 -0.164 0.000 3.147 94 V HA 0.792 4.908 4.120 -0.007 0.000 0.306 94 V C -0.852 175.278 176.094 0.060 0.000 1.209 94 V CA -1.057 61.269 62.300 0.044 0.000 1.023 94 V CB 1.538 33.435 31.823 0.123 0.000 1.059 94 V HN 0.682 nan 8.190 nan 0.000 0.435 95 F N 1.333 121.413 119.950 0.218 0.000 2.422 95 F HA 0.649 5.171 4.527 -0.007 0.000 0.333 95 F C 0.486 176.425 175.800 0.231 0.000 1.095 95 F CA -0.321 57.776 58.000 0.161 0.000 1.038 95 F CB 1.794 40.912 39.000 0.196 0.000 1.156 95 F HN 0.574 nan 8.300 nan 0.000 0.483 96 K N 3.347 123.892 120.400 0.243 0.000 2.183 96 K HA 0.226 4.542 4.320 -0.007 0.000 0.274 96 K C -0.322 176.244 176.600 -0.058 0.000 1.009 96 K CA -0.807 55.522 56.287 0.071 0.000 0.888 96 K CB 0.930 33.434 32.500 0.007 0.000 1.078 96 K HN 0.572 nan 8.250 nan 0.000 0.459 97 K N 2.311 122.589 120.400 -0.204 0.000 2.484 97 K HA -0.037 4.279 4.320 -0.007 0.000 0.280 97 K C 0.618 177.040 176.600 -0.297 0.000 1.013 97 K CA 1.580 57.620 56.287 -0.412 0.000 1.029 97 K CB 0.114 32.133 32.500 -0.802 0.000 0.902 97 K HN 0.851 nan 8.250 nan 0.000 0.481 98 G N 2.659 111.306 108.800 -0.255 0.000 2.217 98 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.246 98 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.246 98 G C -0.218 174.635 174.900 -0.078 0.000 0.990 98 G CA 0.256 45.259 45.100 -0.161 0.000 0.627 98 G HN 0.633 nan 8.290 nan 0.000 0.522 99 E N 0.049 120.205 120.200 -0.073 0.000 2.299 99 E HA 0.537 4.883 4.350 -0.007 0.000 0.260 99 E C -0.368 176.259 176.600 0.046 0.000 0.944 99 E CA -0.215 56.163 56.400 -0.035 0.000 0.815 99 E CB 1.051 30.605 29.700 -0.243 0.000 1.252 99 E HN 0.208 nan 8.360 nan 0.000 0.418 100 D N 0.013 120.517 120.400 0.174 0.000 2.571 100 D HA 0.142 4.778 4.640 -0.007 0.000 0.239 100 D C -0.503 176.078 176.300 0.469 0.000 1.267 100 D CA -0.336 53.842 54.000 0.295 0.000 0.823 100 D CB -0.367 40.573 40.800 0.232 0.000 1.056 100 D HN 0.272 nan 8.370 nan 0.000 0.494 101 F N -1.397 118.719 119.950 0.276 0.000 2.631 101 F HA 0.692 5.215 4.527 -0.008 0.000 0.308 101 F C -1.076 174.493 175.800 -0.385 0.000 1.097 101 F CA -1.837 56.144 58.000 -0.032 0.000 0.952 101 F CB 0.948 39.851 39.000 -0.162 0.000 1.307 101 F HN -0.067 nan 8.300 nan 0.000 0.450 102 W N 2.313 123.159 121.300 -0.758 0.000 2.497 102 W HA 0.805 5.464 4.660 -0.002 0.000 0.359 102 W C -1.590 174.711 176.519 -0.363 0.000 1.131 102 W CA -0.845 55.908 57.345 -0.987 0.000 1.280 102 W CB 1.167 29.837 29.460 -1.317 0.000 1.319 102 W HN 1.046 nan 8.180 nan 0.000 0.626 103 Q N 0.436 120.194 119.800 -0.071 0.000 2.702 103 Q HA 0.347 4.682 4.340 -0.007 0.000 0.289 103 Q C -2.324 173.568 176.000 -0.180 0.000 0.923 103 Q CA -0.934 54.827 55.803 -0.070 0.000 0.787 103 Q CB 1.648 30.348 28.738 -0.064 0.000 1.476 103 Q HN 0.538 nan 8.270 nan 0.000 0.402 104 Y N 0.882 121.162 120.300 -0.033 0.000 2.319 104 Y HA 0.230 4.775 4.550 -0.009 0.000 0.328 104 Y C 0.172 175.983 175.900 -0.148 0.000 1.133 104 Y CA -0.019 58.048 58.100 -0.055 0.000 1.265 104 Y CB 0.878 39.356 38.460 0.030 0.000 1.218 104 Y HN 0.524 nan 8.280 nan 0.000 0.508 105 H N 2.949 122.135 119.070 0.193 0.000 2.482 105 H HA 0.148 4.698 4.556 -0.010 0.000 0.231 105 H C -0.724 174.663 175.328 0.099 0.000 1.612 105 H CA -0.667 55.435 56.048 0.089 0.000 1.279 105 H CB -0.262 29.486 29.762 -0.024 0.000 1.562 105 H HN 0.689 nan 8.280 nan 0.000 0.553 106 D N 0.330 120.861 120.400 0.219 0.000 2.414 106 D HA 0.178 4.814 4.640 -0.007 0.000 0.242 106 D C 1.501 177.877 176.300 0.128 0.000 1.129 106 D CA 1.077 55.178 54.000 0.169 0.000 0.885 106 D CB 1.544 42.406 40.800 0.103 0.000 1.198 106 D HN 0.765 nan 8.370 nan 0.000 0.437 107 G N 1.114 109.998 108.800 0.139 0.000 2.217 107 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.246 107 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.246 107 G C 0.335 175.215 174.900 -0.032 0.000 0.990 107 G CA 0.192 45.344 45.100 0.088 0.000 0.627 107 G HN 0.615 nan 8.290 nan 0.000 0.522 108 C N 0.484 119.733 119.300 -0.084 0.000 2.435 108 C HA 0.993 5.449 4.460 -0.007 0.000 0.333 108 C C 0.856 175.475 174.990 -0.619 0.000 1.202 108 C CA 0.485 59.324 59.018 -0.298 0.000 1.830 108 C CB 0.857 28.475 27.740 -0.203 0.000 2.326 108 C HN 1.768 nan 8.230 nan 0.000 0.507 109 G N 0.572 108.839 108.800 -0.888 0.000 2.321 109 G HA2 0.342 4.298 3.960 -0.007 0.000 0.298 109 G HA3 0.342 4.298 3.960 -0.007 0.000 0.298 109 G C 0.353 174.802 174.900 -0.752 0.000 1.385 109 G CA 0.317 44.728 45.100 -1.148 0.000 0.856 109 G HN 1.014 nan 8.290 nan 0.000 0.584 110 S N -1.359 114.196 115.700 -0.242 0.000 2.474 110 S HA 0.015 4.481 4.470 -0.007 0.000 0.235 110 S C 1.457 176.119 174.600 0.103 0.000 0.997 110 S CA 1.514 59.728 58.200 0.024 0.000 0.949 110 S CB -0.687 62.636 63.200 0.204 0.000 0.766 110 S HN 1.162 nan 8.310 nan 0.000 0.517 111 W N 1.977 123.316 121.300 0.065 0.000 1.622 111 W HA 0.553 5.210 4.660 -0.005 0.000 0.567 111 W C 0.404 176.946 176.519 0.037 0.000 1.934 111 W CA -0.363 57.010 57.345 0.046 0.000 2.156 111 W CB -0.894 28.592 29.460 0.043 0.000 2.573 111 W HN 0.191 nan 8.180 nan 0.000 0.828 116 A N -0.570 122.223 122.820 -0.045 0.000 3.117 116 A HA 0.530 4.846 4.320 -0.007 0.000 0.255 116 A C 0.670 178.208 177.584 -0.076 0.000 1.583 116 A CA 0.909 52.916 52.037 -0.050 0.000 1.234 116 A CB -1.562 17.416 19.000 -0.036 0.000 1.076 116 A HN 0.780 nan 8.150 nan 0.000 0.653 117 K N 0.107 120.445 120.400 -0.102 0.000 3.429 117 K HA 0.431 4.747 4.320 -0.007 0.000 0.166 117 K C 0.055 176.532 176.600 -0.205 0.000 1.079 117 K CA -0.181 56.017 56.287 -0.149 0.000 0.750 117 K CB -0.283 32.136 32.500 -0.134 0.000 0.883 117 K HN 0.320 nan 8.250 nan 0.000 0.549 118 Q N 0.089 119.785 119.800 -0.175 0.000 2.280 118 Q HA 0.440 4.776 4.340 -0.007 0.000 0.244 118 Q C 0.118 176.018 176.000 -0.166 0.000 0.847 118 Q CA 0.187 55.890 55.803 -0.166 0.000 0.945 118 Q CB -0.132 28.558 28.738 -0.080 0.000 1.115 118 Q HN 0.716 nan 8.270 nan 0.000 0.513 119 I N 1.415 121.869 120.570 -0.195 0.000 7.277 119 I HA -0.278 3.888 4.170 -0.007 0.000 0.126 119 I C -0.408 175.752 176.117 0.071 0.000 1.720 119 I CA 0.153 61.303 61.300 -0.251 0.000 2.268 119 I CB -1.517 36.212 38.000 -0.452 0.000 3.404 119 I HN 0.071 nan 8.210 nan 0.000 0.234 120 S N 2.988 118.838 115.700 0.250 0.000 2.549 120 S HA 0.218 4.684 4.470 -0.007 0.000 0.283 120 S C 1.035 175.827 174.600 0.321 0.000 1.320 120 S CA 0.142 58.497 58.200 0.259 0.000 1.058 120 S CB 1.765 65.077 63.200 0.187 0.000 0.882 120 S HN 0.422 nan 8.310 nan 0.000 0.498 121 V N 4.538 124.451 119.914 -0.001 0.000 2.759 121 V HA -0.065 4.051 4.120 -0.007 0.000 0.256 121 V C 1.768 177.766 176.094 -0.159 0.000 1.080 121 V CA 2.140 64.165 62.300 -0.459 0.000 1.101 121 V CB -0.628 30.773 31.823 -0.703 0.000 0.698 121 V HN 0.920 nan 8.190 nan 0.000 0.477 122 E N 0.109 120.315 120.200 0.010 0.000 2.152 122 E HA -0.106 4.240 4.350 -0.007 0.000 0.192 122 E C 1.356 178.087 176.600 0.218 0.000 0.983 122 E CA 1.459 57.914 56.400 0.092 0.000 0.818 122 E CB -0.058 29.672 29.700 0.051 0.000 0.758 122 E HN 0.655 nan 8.360 nan 0.000 0.467 123 D N -1.749 118.740 120.400 0.148 0.000 2.469 123 D HA 0.144 4.780 4.640 -0.007 0.000 0.213 123 D C -0.551 175.640 176.300 -0.181 0.000 1.135 123 D CA 0.104 54.062 54.000 -0.071 0.000 0.834 123 D CB 0.439 41.079 40.800 -0.266 0.000 1.009 123 D HN 0.159 nan 8.370 nan 0.000 0.507 124 H N -0.585 118.766 119.070 0.469 0.000 2.865 124 H HA 0.489 5.039 4.556 -0.009 0.000 0.372 124 H C -0.357 175.417 175.328 0.743 0.000 1.173 124 H CA -1.112 55.275 56.048 0.565 0.000 1.147 124 H CB 1.777 31.858 29.762 0.533 0.000 1.805 124 H HN -0.206 nan 8.280 nan 0.000 0.553 125 K N 0.506 121.403 120.400 0.827 0.000 2.328 125 K HA 0.657 4.973 4.320 -0.007 0.000 0.246 125 K C -1.261 175.675 176.600 0.560 0.000 0.955 125 K CA -0.897 55.808 56.287 0.696 0.000 0.817 125 K CB 1.776 34.621 32.500 0.574 0.000 1.208 125 K HN 0.260 nan 8.250 nan 0.000 0.432 126 V N 1.591 121.738 119.914 0.387 0.000 2.811 126 V HA 0.116 4.231 4.120 -0.007 0.000 0.302 126 V C -0.041 176.160 176.094 0.178 0.000 1.063 126 V CA -0.265 62.114 62.300 0.133 0.000 1.088 126 V CB 1.322 33.142 31.823 -0.004 0.000 0.982 126 V HN 0.838 nan 8.190 nan 0.000 0.485 127 S N 3.857 119.544 115.700 -0.022 0.000 2.474 127 S HA 0.502 4.967 4.470 -0.007 0.000 0.321 127 S C 0.349 174.703 174.600 -0.410 0.000 1.080 127 S CA -0.730 57.337 58.200 -0.223 0.000 1.106 127 S CB 0.592 63.391 63.200 -0.668 0.000 0.984 127 S HN 0.597 nan 8.310 nan 0.000 0.464 128 L N 3.804 124.864 121.223 -0.271 0.000 2.611 128 L HA 0.260 4.596 4.340 -0.007 0.000 0.229 128 L C 2.041 178.652 176.870 -0.432 0.000 1.137 128 L CA 0.039 54.742 54.840 -0.229 0.000 0.901 128 L CB -0.164 41.904 42.059 0.015 0.000 1.098 128 L HN 0.563 nan 8.230 nan 0.000 0.456 129 E N 1.432 121.257 120.200 -0.625 0.000 2.153 129 E HA -0.155 4.191 4.350 -0.007 0.000 0.194 129 E C -0.697 175.571 176.600 -0.553 0.000 0.988 129 E CA 1.374 57.448 56.400 -0.543 0.000 0.811 129 E CB -0.692 28.637 29.700 -0.619 0.000 0.746 129 E HN 0.271 nan 8.360 nan 0.000 0.466 130 P HA -0.132 nan 4.420 nan 0.000 0.218 130 P C 0.627 177.607 177.300 -0.532 0.000 1.149 130 P CA 1.276 64.009 63.100 -0.612 0.000 0.817 130 P CB -0.129 31.156 31.700 -0.692 0.000 0.785 131 Y N -0.611 119.470 120.300 -0.365 0.000 2.220 131 Y HA -0.041 4.506 4.550 -0.006 0.000 0.291 131 Y C 2.557 178.449 175.900 -0.014 0.000 1.129 131 Y CA 0.645 58.524 58.100 -0.369 0.000 1.161 131 Y CB -0.674 37.290 38.460 -0.826 0.000 0.997 131 Y HN -0.200 nan 8.280 nan 0.000 0.522 132 R N 0.384 120.922 120.500 0.062 0.000 2.096 132 R HA -0.127 4.209 4.340 -0.007 0.000 0.235 132 R C 2.292 178.664 176.300 0.120 0.000 1.127 132 R CA 1.324 57.497 56.100 0.121 0.000 0.968 132 R CB -0.316 30.021 30.300 0.063 0.000 0.861 132 R HN 0.349 nan 8.270 nan 0.000 0.440 133 R N 0.501 121.036 120.500 0.059 0.000 2.083 133 R HA -0.118 4.218 4.340 -0.007 0.000 0.237 133 R C 2.130 178.508 176.300 0.129 0.000 1.137 133 R CA 1.236 57.383 56.100 0.079 0.000 0.951 133 R CB -0.068 30.266 30.300 0.057 0.000 0.851 133 R HN 0.193 nan 8.270 nan 0.000 0.434 134 E N 0.051 120.355 120.200 0.172 0.000 2.150 134 E HA -0.126 4.220 4.350 -0.007 0.000 0.193 134 E C 1.938 178.736 176.600 0.329 0.000 0.985 134 E CA 0.880 57.448 56.400 0.279 0.000 0.814 134 E CB -0.220 29.668 29.700 0.314 0.000 0.752 134 E HN 0.148 nan 8.360 nan 0.000 0.466 135 S N 0.583 116.491 115.700 0.347 0.000 2.368 135 S HA -0.143 4.323 4.470 -0.007 0.000 0.225 135 S C 1.920 176.624 174.600 0.174 0.000 1.030 135 S CA 0.991 59.323 58.200 0.220 0.000 0.999 135 S CB 0.048 63.373 63.200 0.208 0.000 0.844 135 S HN 0.186 nan 8.310 nan 0.000 0.459 136 R N 0.464 121.070 120.500 0.176 0.000 2.115 136 R HA 0.074 4.410 4.340 -0.007 0.000 0.226 136 R C 2.493 178.878 176.300 0.140 0.000 1.100 136 R CA 1.045 57.252 56.100 0.179 0.000 0.980 136 R CB -0.164 30.242 30.300 0.177 0.000 0.875 136 R HN 0.404 nan 8.270 nan 0.000 0.445 137 K N 0.649 121.118 120.400 0.115 0.000 2.026 137 K HA -0.084 4.232 4.320 -0.007 0.000 0.208 137 K C 2.214 178.843 176.600 0.048 0.000 1.048 137 K CA 1.404 57.735 56.287 0.074 0.000 0.929 137 K CB -0.175 32.377 32.500 0.087 0.000 0.713 137 K HN 0.108 nan 8.250 nan 0.000 0.439 138 A N 1.636 124.499 122.820 0.072 0.000 1.883 138 A HA -0.196 4.120 4.320 -0.007 0.000 0.217 138 A C 2.140 179.696 177.584 -0.046 0.000 1.186 138 A CA 1.360 53.361 52.037 -0.059 0.000 0.624 138 A CB -0.686 18.332 19.000 0.030 0.000 0.822 138 A HN 0.241 nan 8.150 nan 0.000 0.444 139 L N -0.162 121.168 121.223 0.180 0.000 2.013 139 L HA -0.163 4.173 4.340 -0.007 0.000 0.212 139 L C 2.744 179.752 176.870 0.230 0.000 1.073 139 L CA 2.318 57.331 54.840 0.288 0.000 0.753 139 L CB -0.795 41.401 42.059 0.229 0.000 0.890 139 L HN 0.383 nan 8.230 nan 0.000 0.432 140 A N -0.539 122.377 122.820 0.161 0.000 1.940 140 A HA -0.228 4.088 4.320 -0.007 0.000 0.219 140 A C 2.278 179.948 177.584 0.144 0.000 1.176 140 A CA 2.286 54.410 52.037 0.144 0.000 0.631 140 A CB -0.890 18.158 19.000 0.080 0.000 0.814 140 A HN 0.535 nan 8.150 nan 0.000 0.446 141 I N -1.901 118.695 120.570 0.044 0.000 2.233 141 I HA -0.211 3.955 4.170 -0.007 0.000 0.243 141 I C 2.287 178.538 176.117 0.222 0.000 1.093 141 I CA 1.252 62.588 61.300 0.061 0.000 1.380 141 I CB -0.370 37.537 38.000 -0.156 0.000 1.067 141 I HN 0.370 nan 8.210 nan 0.000 0.413 142 F N 1.097 121.162 119.950 0.191 0.000 2.095 142 F HA -0.232 4.291 4.527 -0.007 0.000 0.298 142 F C 2.541 178.422 175.800 0.134 0.000 1.104 142 F CA 1.220 59.302 58.000 0.137 0.000 1.232 142 F CB -0.358 38.684 39.000 0.070 0.000 0.987 142 F HN -0.101 nan 8.300 nan 0.000 0.475 143 K N -0.863 119.742 120.400 0.341 0.000 2.148 143 K HA -0.226 4.089 4.320 -0.007 0.000 0.204 143 K C 1.818 178.562 176.600 0.240 0.000 1.050 143 K CA 1.496 57.924 56.287 0.235 0.000 0.942 143 K CB -0.486 32.134 32.500 0.200 0.000 0.724 143 K HN 0.420 nan 8.250 nan 0.000 0.446 144 W N 1.462 122.811 121.300 0.082 0.000 2.402 144 W HA -0.134 4.522 4.660 -0.006 0.000 0.286 144 W C 1.819 178.373 176.519 0.059 0.000 1.221 144 W CA 1.596 58.975 57.345 0.057 0.000 1.257 144 W CB -0.076 29.406 29.460 0.038 0.000 1.120 144 W HN -0.008 nan 8.180 nan 0.000 0.551 145 A N -0.893 121.873 122.820 -0.089 0.000 2.081 145 A HA 0.174 4.490 4.320 -0.007 0.000 0.214 145 A C 0.541 178.034 177.584 -0.152 0.000 1.158 145 A CA 0.998 52.841 52.037 -0.324 0.000 0.724 145 A CB -0.638 18.304 19.000 -0.097 0.000 0.826 145 A HN 0.255 nan 8.150 nan 0.000 0.463 146 C N 0.263 119.550 119.300 -0.023 0.000 2.686 146 C HA 0.508 4.964 4.460 -0.007 0.000 0.318 146 C C 0.238 175.238 174.990 0.015 0.000 1.160 146 C CA -0.253 58.763 59.018 -0.004 0.000 1.396 146 C CB 1.316 29.074 27.740 0.030 0.000 1.924 146 C HN 0.590 nan 8.230 nan 0.000 0.471 147 D N 2.744 123.144 120.400 0.000 0.000 2.363 147 D HA 0.090 4.725 4.640 -0.007 0.000 0.220 147 D C 0.082 176.389 176.300 0.012 0.000 0.994 147 D CA 0.432 54.437 54.000 0.008 0.000 0.890 147 D CB 0.111 40.910 40.800 -0.000 0.000 0.906 147 D HN 0.330 nan 8.370 nan 0.000 0.530 148 L N 0.754 121.983 121.223 0.010 0.000 2.568 148 L HA 0.409 4.745 4.340 -0.007 0.000 0.262 148 L C -1.736 175.135 176.870 0.001 0.000 0.980 148 L CA -0.858 53.983 54.840 0.002 0.000 0.882 148 L CB 1.968 44.022 42.059 -0.008 0.000 1.198 148 L HN -0.177 nan 8.230 nan 0.000 0.425 149 V N 3.941 123.860 119.914 0.008 0.000 2.531 149 V HA 0.521 4.637 4.120 -0.007 0.000 0.301 149 V C -0.397 175.697 176.094 0.000 0.000 1.034 149 V CA -0.639 61.661 62.300 0.000 0.000 0.865 149 V CB 1.981 33.824 31.823 0.034 0.000 0.995 149 V HN 0.715 nan 8.190 nan 0.000 0.424 150 E N 4.082 124.287 120.200 0.009 0.000 2.113 150 E HA 0.429 4.775 4.350 -0.007 0.000 0.273 150 E C -0.235 176.381 176.600 0.027 0.000 0.924 150 E CA -0.870 55.547 56.400 0.028 0.000 0.764 150 E CB 1.130 30.864 29.700 0.057 0.000 1.104 150 E HN 0.626 nan 8.360 nan 0.000 0.406 151 R N 3.563 124.070 120.500 0.011 0.000 2.288 151 R HA 0.230 4.565 4.340 -0.007 0.000 0.330 151 R C 0.182 176.495 176.300 0.023 0.000 1.069 151 R CA 0.488 56.586 56.100 -0.003 0.000 0.941 151 R CB 0.678 30.988 30.300 0.018 0.000 0.998 151 R HN 0.598 nan 8.270 nan 0.000 0.452 152 A N 3.123 125.948 122.820 0.008 0.000 2.044 152 A HA 0.160 4.476 4.320 -0.007 0.000 0.213 152 A C 0.199 177.814 177.584 0.052 0.000 1.169 152 A CA 0.904 52.979 52.037 0.063 0.000 0.724 152 A CB 0.117 19.175 19.000 0.097 0.000 0.840 152 A HN 0.802 nan 8.150 nan 0.000 0.463 153 S N -2.695 113.013 115.700 0.012 0.000 2.669 153 S HA 0.337 4.803 4.470 -0.007 0.000 0.266 153 S C 0.544 175.149 174.600 0.009 0.000 1.149 153 S CA 0.103 58.324 58.200 0.035 0.000 0.842 153 S CB -0.220 63.008 63.200 0.048 0.000 1.160 153 S HN 0.365 nan 8.310 nan 0.000 0.487 154 I N 1.203 121.805 120.570 0.052 0.000 2.315 154 I HA -0.159 4.007 4.170 -0.007 0.000 0.251 154 I C 1.245 177.302 176.117 -0.101 0.000 1.125 154 I CA 2.535 63.885 61.300 0.084 0.000 1.392 154 I CB -0.074 38.082 38.000 0.261 0.000 1.065 154 I HN 0.833 nan 8.210 nan 0.000 0.424 155 D N -0.735 119.542 120.400 -0.204 0.000 2.540 155 D HA 0.087 4.722 4.640 -0.007 0.000 0.229 155 D C -0.077 176.017 176.300 -0.343 0.000 1.250 155 D CA -0.167 53.545 54.000 -0.480 0.000 0.817 155 D CB 0.053 40.475 40.800 -0.630 0.000 1.060 155 D HN 0.349 nan 8.370 nan 0.000 0.508 156 E N 0.227 120.267 120.200 -0.267 0.000 2.199 156 E HA 0.526 4.872 4.350 -0.007 0.000 0.269 156 E C -0.539 175.820 176.600 -0.402 0.000 0.899 156 E CA -1.183 54.982 56.400 -0.390 0.000 0.772 156 E CB 2.992 32.536 29.700 -0.259 0.000 1.155 156 E HN 0.119 nan 8.360 nan 0.000 0.408 157 V N -0.700 118.842 119.914 -0.621 0.000 2.962 157 V HA 0.638 4.753 4.120 -0.007 0.000 0.313 157 V C -1.082 174.619 176.094 -0.655 0.000 1.099 157 V CA -0.988 60.990 62.300 -0.538 0.000 0.971 157 V CB 1.159 32.589 31.823 -0.654 0.000 1.028 157 V HN 0.503 nan 8.190 nan 0.000 0.430 158 F N 2.498 122.309 119.950 -0.231 0.000 2.450 158 F HA 0.782 5.305 4.527 -0.007 0.000 0.332 158 F C 0.037 175.718 175.800 -0.200 0.000 1.093 158 F CA -0.750 57.149 58.000 -0.168 0.000 1.003 158 F CB 1.857 40.790 39.000 -0.112 0.000 1.151 158 F HN 0.332 nan 8.300 nan 0.000 0.474 159 L N 2.118 123.348 121.223 0.013 0.000 2.362 159 L HA 0.378 4.714 4.340 -0.007 0.000 0.275 159 L C -1.110 175.767 176.870 0.012 0.000 0.998 159 L CA -0.906 53.920 54.840 -0.024 0.000 0.820 159 L CB 1.897 43.915 42.059 -0.068 0.000 1.270 159 L HN 0.475 nan 8.230 nan 0.000 0.415 160 D N 3.480 123.881 120.400 0.002 0.000 2.396 160 D HA 0.257 4.893 4.640 -0.007 0.000 0.225 160 D C 0.380 176.678 176.300 -0.003 0.000 1.121 160 D CA -0.151 53.849 54.000 0.000 0.000 0.853 160 D CB 1.185 41.983 40.800 -0.002 0.000 1.043 160 D HN 0.413 nan 8.370 nan 0.000 0.500 161 L N 3.290 124.510 121.223 -0.005 0.000 2.629 161 L HA 0.255 4.591 4.340 -0.007 0.000 0.230 161 L C 2.230 179.095 176.870 -0.009 0.000 1.151 161 L CA -0.150 54.684 54.840 -0.010 0.000 0.924 161 L CB 0.153 42.204 42.059 -0.014 0.000 1.137 161 L HN 0.513 nan 8.230 nan 0.000 0.457 162 G N 0.755 109.550 108.800 -0.008 0.000 2.491 162 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.218 162 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.218 162 G C 1.695 176.611 174.900 0.026 0.000 1.180 162 G CA 0.669 45.766 45.100 -0.005 0.000 0.774 162 G HN 0.246 nan 8.290 nan 0.000 0.562 163 R N 0.146 120.658 120.500 0.020 0.000 2.075 163 R HA 0.145 4.481 4.340 -0.007 0.000 0.232 163 R C 2.638 178.989 176.300 0.085 0.000 1.126 163 R CA 0.734 56.867 56.100 0.056 0.000 0.963 163 R CB -0.664 29.653 30.300 0.028 0.000 0.858 163 R HN 0.497 nan 8.270 nan 0.000 0.435 164 I N -0.664 119.924 120.570 0.030 0.000 2.252 164 I HA -0.339 3.827 4.170 -0.007 0.000 0.245 164 I C 1.969 178.080 176.117 -0.009 0.000 1.102 164 I CA 1.098 62.401 61.300 0.005 0.000 1.385 164 I CB -0.259 37.724 38.000 -0.029 0.000 1.064 164 I HN 0.174 nan 8.210 nan 0.000 0.414 165 C N 0.202 119.491 119.300 -0.017 0.000 2.453 165 C HA -0.190 4.266 4.460 -0.007 0.000 0.277 165 C C 2.738 177.682 174.990 -0.076 0.000 1.262 165 C CA 0.454 59.435 59.018 -0.062 0.000 1.718 165 C CB -1.029 26.677 27.740 -0.057 0.000 2.031 165 C HN 0.517 nan 8.230 nan 0.000 0.480 166 F N 2.680 122.545 119.950 -0.142 0.000 2.102 166 F HA -0.148 4.375 4.527 -0.007 0.000 0.298 166 F C 2.230 177.912 175.800 -0.197 0.000 1.105 166 F CA 1.948 59.830 58.000 -0.197 0.000 1.239 166 F CB -0.496 38.406 39.000 -0.163 0.000 0.991 166 F HN 0.201 nan 8.300 nan 0.000 0.474 167 N N 0.270 119.042 118.700 0.121 0.000 2.166 167 N HA -0.217 4.519 4.740 -0.007 0.000 0.186 167 N C 1.982 177.495 175.510 0.006 0.000 1.019 167 N CA 1.644 54.819 53.050 0.207 0.000 0.856 167 N CB -0.599 38.078 38.487 0.318 0.000 0.993 167 N HN 0.430 nan 8.380 nan 0.000 0.426 168 M N 0.269 119.822 119.600 -0.077 0.000 2.086 168 M HA -0.109 4.367 4.480 -0.007 0.000 0.261 168 M C 2.034 178.198 176.300 -0.227 0.000 1.067 168 M CA 1.208 56.431 55.300 -0.128 0.000 1.116 168 M CB -0.065 32.437 32.600 -0.165 0.000 1.348 168 M HN 0.096 nan 8.290 nan 0.000 0.407 169 L N 0.241 121.262 121.223 -0.336 0.000 2.042 169 L HA -0.238 4.098 4.340 -0.007 0.000 0.210 169 L C 2.101 178.665 176.870 -0.509 0.000 1.076 169 L CA 1.637 56.238 54.840 -0.398 0.000 0.749 169 L CB -0.218 41.546 42.059 -0.492 0.000 0.893 169 L HN 0.379 nan 8.230 nan 0.000 0.432 170 M N -2.329 116.782 119.600 -0.814 0.000 2.466 170 M HA 0.083 4.558 4.480 -0.007 0.000 0.265 170 M C 1.614 177.480 176.300 -0.725 0.000 1.122 170 M CA 1.328 56.005 55.300 -1.039 0.000 1.157 170 M CB -0.459 30.983 32.600 -1.930 0.000 1.352 170 M HN 0.225 nan 8.290 nan 0.000 0.464 171 F N -1.012 118.862 119.950 -0.128 0.000 2.784 171 F HA 0.186 4.709 4.527 -0.007 0.000 0.323 171 F C 0.723 176.514 175.800 -0.016 0.000 1.085 171 F CA -0.879 57.103 58.000 -0.029 0.000 1.196 171 F CB 0.558 39.562 39.000 0.006 0.000 1.053 171 F HN -0.045 nan 8.300 nan 0.000 0.578 172 D N 1.297 121.759 120.400 0.103 0.000 2.339 172 D HA 0.020 4.656 4.640 -0.007 0.000 0.256 172 D C 0.329 176.680 176.300 0.085 0.000 1.214 172 D CA 0.404 54.456 54.000 0.087 0.000 0.877 172 D CB 0.485 41.310 40.800 0.042 0.000 1.111 172 D HN 0.050 nan 8.370 nan 0.000 0.478 173 N N 2.849 121.604 118.700 0.091 0.000 2.236 173 N HA 0.024 4.760 4.740 -0.007 0.000 0.196 173 N C 0.667 176.218 175.510 0.068 0.000 1.114 173 N CA 0.088 53.184 53.050 0.077 0.000 0.859 173 N CB 0.648 39.178 38.487 0.073 0.000 0.982 173 N HN 0.601 nan 8.380 nan 0.000 0.493 174 E N -0.815 119.434 120.200 0.082 0.000 2.290 174 E HA 0.016 4.361 4.350 -0.007 0.000 0.197 174 E C -0.250 176.394 176.600 0.073 0.000 0.948 174 E CA -0.237 56.202 56.400 0.066 0.000 0.895 174 E CB 0.325 30.062 29.700 0.061 0.000 0.865 174 E HN 0.185 nan 8.360 nan 0.000 0.486 175 Y N 3.164 123.462 120.300 -0.004 0.000 2.721 175 Y HA -0.086 4.460 4.550 -0.007 0.000 0.329 175 Y C -0.098 175.792 175.900 -0.015 0.000 1.211 175 Y CA 0.422 58.515 58.100 -0.013 0.000 1.512 175 Y CB 0.314 38.760 38.460 -0.023 0.000 1.249 175 Y HN -0.118 nan 8.280 nan 0.000 0.549 176 E N 6.063 125.913 120.200 -0.584 0.000 2.175 176 E HA 0.125 4.471 4.350 -0.007 0.000 0.278 176 E C -0.146 176.160 176.600 -0.490 0.000 0.969 176 E CA -0.625 55.539 56.400 -0.393 0.000 0.796 176 E CB 1.468 31.000 29.700 -0.279 0.000 1.104 176 E HN 0.608 nan 8.360 nan 0.000 0.395 177 L N 1.679 122.796 121.223 -0.176 0.000 2.084 177 L HA 0.016 4.352 4.340 -0.007 0.000 0.202 177 L C 1.371 178.185 176.870 -0.093 0.000 1.074 177 L CA 1.500 56.291 54.840 -0.081 0.000 0.757 177 L CB -0.718 41.340 42.059 -0.001 0.000 0.918 177 L HN 0.689 nan 8.230 nan 0.000 0.444 178 T N -5.718 108.788 114.554 -0.080 0.000 2.716 178 T HA 0.509 4.855 4.350 -0.007 0.000 0.286 178 T C 1.021 175.680 174.700 -0.068 0.000 1.052 178 T CA -0.160 61.900 62.100 -0.067 0.000 1.024 178 T CB 1.018 69.862 68.868 -0.041 0.000 1.349 178 T HN 0.050 nan 8.240 nan 0.000 0.525 179 G N -0.430 108.338 108.800 -0.053 0.000 2.470 179 G HA2 -0.002 3.954 3.960 -0.007 0.000 0.220 179 G HA3 -0.002 3.954 3.960 -0.007 0.000 0.220 179 G C 0.475 175.354 174.900 -0.035 0.000 1.121 179 G CA 0.724 45.797 45.100 -0.045 0.000 0.766 179 G HN 0.804 nan 8.290 nan 0.000 0.553 180 D N -1.319 119.062 120.400 -0.030 0.000 2.398 180 D HA 0.282 4.918 4.640 -0.007 0.000 0.210 180 D C -0.259 176.028 176.300 -0.021 0.000 1.094 180 D CA -0.197 53.790 54.000 -0.022 0.000 0.839 180 D CB 1.035 41.825 40.800 -0.016 0.000 0.963 180 D HN 0.195 nan 8.370 nan 0.000 0.506 181 L N 0.672 121.878 121.223 -0.028 0.000 2.482 181 L HA 0.360 4.696 4.340 -0.007 0.000 0.269 181 L C -1.202 175.653 176.870 -0.026 0.000 0.967 181 L CA -0.608 54.220 54.840 -0.021 0.000 0.851 181 L CB 1.335 43.384 42.059 -0.018 0.000 1.242 181 L HN -0.321 nan 8.230 nan 0.000 0.404 182 K N 3.313 123.706 120.400 -0.010 0.000 2.098 182 K HA 0.246 4.561 4.320 -0.007 0.000 0.261 182 K C 0.740 177.361 176.600 0.035 0.000 0.987 182 K CA -0.703 55.585 56.287 0.003 0.000 0.916 182 K CB 1.924 34.430 32.500 0.011 0.000 1.039 182 K HN 0.627 nan 8.250 nan 0.000 0.455 183 L N 4.132 125.405 121.223 0.084 0.000 2.043 183 L HA -0.252 4.084 4.340 -0.007 0.000 0.212 183 L C 2.300 179.201 176.870 0.051 0.000 1.075 183 L CA 1.966 56.865 54.840 0.100 0.000 0.752 183 L CB -0.472 41.694 42.059 0.179 0.000 0.891 183 L HN 0.685 nan 8.230 nan 0.000 0.432 184 K N -1.641 118.788 120.400 0.049 0.000 2.152 184 K HA -0.197 4.119 4.320 -0.007 0.000 0.206 184 K C 1.369 177.989 176.600 0.033 0.000 1.048 184 K CA 1.861 58.169 56.287 0.035 0.000 0.933 184 K CB -0.550 31.976 32.500 0.043 0.000 0.721 184 K HN 0.389 nan 8.250 nan 0.000 0.447 185 D N 1.101 121.520 120.400 0.032 0.000 2.216 185 D HA 0.030 4.666 4.640 -0.007 0.000 0.208 185 D C 2.094 178.411 176.300 0.028 0.000 0.960 185 D CA 1.152 55.169 54.000 0.028 0.000 0.861 185 D CB -0.072 40.741 40.800 0.021 0.000 0.985 185 D HN 0.370 nan 8.370 nan 0.000 0.493 186 A N 1.079 123.914 122.820 0.025 0.000 1.908 186 A HA -0.113 4.203 4.320 -0.007 0.000 0.218 186 A C 1.965 179.573 177.584 0.040 0.000 1.181 186 A CA 0.986 53.035 52.037 0.021 0.000 0.627 186 A CB -0.619 18.388 19.000 0.012 0.000 0.818 186 A HN 0.226 nan 8.150 nan 0.000 0.445 187 L N 0.837 122.090 121.223 0.050 0.000 2.848 187 L HA 0.063 4.399 4.340 -0.007 0.000 0.240 187 L C 2.043 178.952 176.870 0.065 0.000 1.232 187 L CA 0.450 55.337 54.840 0.078 0.000 1.031 187 L CB -0.089 42.000 42.059 0.050 0.000 1.338 187 L HN 0.537 nan 8.230 nan 0.000 0.509 188 S N -0.796 114.941 115.700 0.062 0.000 2.382 188 S HA -0.229 4.237 4.470 -0.007 0.000 0.228 188 S C 1.744 176.393 174.600 0.081 0.000 1.027 188 S CA 1.475 59.712 58.200 0.062 0.000 0.991 188 S CB -0.309 62.923 63.200 0.053 0.000 0.823 188 S HN 0.636 nan 8.310 nan 0.000 0.469 189 N N 1.603 120.363 118.700 0.100 0.000 2.080 189 N HA -0.056 4.680 4.740 -0.007 0.000 0.189 189 N C 1.896 177.492 175.510 0.144 0.000 1.036 189 N CA 1.573 54.696 53.050 0.122 0.000 0.846 189 N CB -0.355 38.212 38.487 0.133 0.000 1.015 189 N HN 0.556 nan 8.380 nan 0.000 0.423 190 I N 0.995 121.641 120.570 0.125 0.000 2.315 190 I HA -0.185 3.981 4.170 -0.007 0.000 0.248 190 I C 2.450 178.637 176.117 0.117 0.000 1.117 190 I CA 0.826 62.163 61.300 0.062 0.000 1.404 190 I CB -0.038 37.812 38.000 -0.249 0.000 1.071 190 I HN 0.161 nan 8.210 nan 0.000 0.419 191 R N 0.195 120.734 120.500 0.065 0.000 2.092 191 R HA -0.204 4.132 4.340 -0.007 0.000 0.231 191 R C 2.178 178.572 176.300 0.157 0.000 1.119 191 R CA 1.508 57.661 56.100 0.088 0.000 0.970 191 R CB -0.328 29.989 30.300 0.029 0.000 0.864 191 R HN 0.485 nan 8.270 nan 0.000 0.440 192 E N 0.809 121.087 120.200 0.130 0.000 2.051 192 E HA -0.194 4.152 4.350 -0.007 0.000 0.192 192 E C 1.897 178.575 176.600 0.130 0.000 0.991 192 E CA 1.248 57.716 56.400 0.114 0.000 0.799 192 E CB -0.013 29.744 29.700 0.095 0.000 0.748 192 E HN 0.347 nan 8.360 nan 0.000 0.449 193 A N 0.458 123.390 122.820 0.188 0.000 1.898 193 A HA -0.152 4.164 4.320 -0.007 0.000 0.216 193 A C 1.968 179.651 177.584 0.164 0.000 1.181 193 A CA 1.196 53.349 52.037 0.193 0.000 0.620 193 A CB -0.781 18.424 19.000 0.342 0.000 0.819 193 A HN 0.498 nan 8.150 nan 0.000 0.442 194 F N 0.721 120.728 119.950 0.095 0.000 2.113 194 F HA -0.110 4.413 4.527 -0.007 0.000 0.297 194 F C 1.935 177.809 175.800 0.124 0.000 1.103 194 F CA 1.329 59.372 58.000 0.073 0.000 1.248 194 F CB -0.100 38.950 39.000 0.083 0.000 0.999 194 F HN 0.120 nan 8.300 nan 0.000 0.475 195 I N 0.779 121.356 120.570 0.012 0.000 2.315 195 I HA -0.169 3.997 4.170 -0.007 0.000 0.248 195 I C 2.780 178.842 176.117 -0.091 0.000 1.117 195 I CA 1.490 62.751 61.300 -0.065 0.000 1.404 195 I CB -2.303 35.739 38.000 0.071 0.000 1.071 195 I HN 0.307 nan 8.210 nan 0.000 0.419 196 G N 0.219 108.996 108.800 -0.039 0.000 2.448 196 G HA2 -0.068 3.888 3.960 -0.007 0.000 0.219 196 G HA3 -0.068 3.888 3.960 -0.007 0.000 0.219 196 G C 1.467 176.289 174.900 -0.130 0.000 1.127 196 G CA 0.875 45.942 45.100 -0.056 0.000 0.766 196 G HN 0.584 nan 8.290 nan 0.000 0.552 197 G N 0.662 109.355 108.800 -0.179 0.000 2.179 197 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.257 197 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.257 197 G C 0.745 175.338 174.900 -0.511 0.000 1.010 197 G CA 0.703 45.583 45.100 -0.367 0.000 0.736 197 G HN 0.942 nan 8.290 nan 0.000 0.513 198 N N -0.319 118.176 118.700 -0.342 0.000 2.321 198 N HA 0.231 4.967 4.740 -0.007 0.000 0.242 198 N C 0.339 175.680 175.510 -0.282 0.000 1.141 198 N CA -0.152 52.729 53.050 -0.281 0.000 0.864 198 N CB -0.147 38.260 38.487 -0.133 0.000 1.100 198 N HN 0.639 nan 8.380 nan 0.000 0.510 199 Y N -1.094 118.986 120.300 -0.368 0.000 2.403 199 Y HA 0.622 5.168 4.550 -0.007 0.000 0.323 199 Y C -0.084 175.618 175.900 -0.329 0.000 1.226 199 Y CA -1.673 56.145 58.100 -0.469 0.000 1.235 199 Y CB 0.565 38.311 38.460 -1.191 0.000 1.248 199 Y HN -0.206 nan 8.280 nan 0.000 0.489 200 D N 2.017 122.407 120.400 -0.016 0.000 2.232 200 D HA 0.087 4.723 4.640 -0.007 0.000 0.242 200 D C 0.549 176.959 176.300 0.184 0.000 1.093 200 D CA -0.420 53.601 54.000 0.036 0.000 0.845 200 D CB 1.352 42.185 40.800 0.057 0.000 1.124 200 D HN 0.709 nan 8.370 nan 0.000 0.467 201 I N 4.112 124.786 120.570 0.174 0.000 2.335 201 I HA -0.197 3.969 4.170 -0.007 0.000 0.251 201 I C 1.216 177.452 176.117 0.199 0.000 1.129 201 I CA 1.383 62.832 61.300 0.249 0.000 1.402 201 I CB -0.312 37.787 38.000 0.165 0.000 1.069 201 I HN 0.452 nan 8.210 nan 0.000 0.424 202 N N -0.618 118.161 118.700 0.131 0.000 2.336 202 N HA 0.042 4.778 4.740 -0.007 0.000 0.189 202 N C 0.214 175.774 175.510 0.085 0.000 1.113 202 N CA 0.265 53.364 53.050 0.082 0.000 0.858 202 N CB 0.061 38.581 38.487 0.055 0.000 0.970 202 N HN 0.312 nan 8.380 nan 0.000 0.471 203 S N -0.146 115.660 115.700 0.177 0.000 2.584 203 S HA 0.136 4.602 4.470 -0.007 0.000 0.273 203 S C -0.083 174.627 174.600 0.182 0.000 1.311 203 S CA -0.780 57.555 58.200 0.224 0.000 1.034 203 S CB 0.741 64.121 63.200 0.300 0.000 0.939 203 S HN 0.150 nan 8.310 nan 0.000 0.513 204 H N 1.434 120.595 119.070 0.152 0.000 2.815 204 H HA 0.190 4.742 4.556 -0.007 0.000 0.350 204 H C 0.391 175.739 175.328 0.033 0.000 1.080 204 H CA -0.018 56.076 56.048 0.077 0.000 1.433 204 H CB 0.437 30.232 29.762 0.054 0.000 1.432 204 H HN 0.534 nan 8.280 nan 0.000 0.592 205 L N 4.779 125.953 121.223 -0.082 0.000 2.499 205 L HA 0.019 4.355 4.340 -0.007 0.000 0.281 205 L C -1.620 175.288 176.870 0.064 0.000 1.234 205 L CA -1.578 53.074 54.840 -0.313 0.000 0.839 205 L CB -0.101 41.622 42.059 -0.561 0.000 1.104 205 L HN 0.423 nan 8.230 nan 0.000 0.500 206 P HA -0.013 nan 4.420 nan 0.000 0.270 206 P C -0.445 177.071 177.300 0.360 0.000 1.223 206 P CA -0.549 62.687 63.100 0.227 0.000 0.785 206 P CB 0.609 32.444 31.700 0.225 0.000 0.923 207 L N 2.434 123.781 121.223 0.207 0.000 2.514 207 L HA 0.014 4.350 4.340 -0.007 0.000 0.280 207 L C 0.836 177.721 176.870 0.026 0.000 1.223 207 L CA -0.015 54.886 54.840 0.102 0.000 0.864 207 L CB -0.558 41.520 42.059 0.032 0.000 1.118 207 L HN 0.269 nan 8.230 nan 0.000 0.494 208 I N 3.799 124.180 120.570 -0.315 0.000 2.815 208 I HA 0.192 4.358 4.170 -0.007 0.000 0.291 208 I C -1.975 173.978 176.117 -0.274 0.000 1.209 208 I CA -1.322 59.587 61.300 -0.650 0.000 1.431 208 I CB -0.333 37.110 38.000 -0.929 0.000 1.351 208 I HN 0.491 nan 8.210 nan 0.000 0.585 209 P HA 0.115 nan 4.420 nan 0.000 0.275 209 P C 0.167 177.398 177.300 -0.115 0.000 1.227 209 P CA -0.186 62.863 63.100 -0.085 0.000 0.781 209 P CB 1.033 32.721 31.700 -0.020 0.000 0.906 210 E N 2.366 122.522 120.200 -0.074 0.000 2.114 210 E HA -0.212 4.134 4.350 -0.007 0.000 0.199 210 E C 1.477 178.038 176.600 -0.065 0.000 1.008 210 E CA 1.605 57.964 56.400 -0.068 0.000 0.810 210 E CB -0.182 29.493 29.700 -0.042 0.000 0.739 210 E HN 0.549 nan 8.360 nan 0.000 0.456 211 K N 0.131 120.501 120.400 -0.049 0.000 2.281 211 K HA -0.139 4.177 4.320 -0.007 0.000 0.203 211 K C 2.011 178.580 176.600 -0.053 0.000 1.046 211 K CA 0.568 56.831 56.287 -0.039 0.000 0.938 211 K CB -0.151 32.337 32.500 -0.019 0.000 0.737 211 K HN 0.046 nan 8.250 nan 0.000 0.458 212 I N 1.789 122.307 120.570 -0.087 0.000 2.928 212 I HA -0.145 4.020 4.170 -0.007 0.000 0.266 212 I C 1.194 177.240 176.117 -0.118 0.000 1.234 212 I CA 1.173 62.408 61.300 -0.109 0.000 1.483 212 I CB -0.045 37.851 38.000 -0.173 0.000 1.097 212 I HN -0.033 nan 8.210 nan 0.000 0.455 213 K N -0.210 120.126 120.400 -0.106 0.000 2.442 213 K HA -0.035 4.281 4.320 -0.007 0.000 0.198 213 K C 1.680 178.249 176.600 -0.053 0.000 1.044 213 K CA 1.180 57.419 56.287 -0.081 0.000 0.948 213 K CB -0.165 32.295 32.500 -0.066 0.000 0.762 213 K HN 0.315 nan 8.250 nan 0.000 0.472 214 S N 0.866 116.539 115.700 -0.046 0.000 2.593 214 S HA 0.014 4.480 4.470 -0.007 0.000 0.217 214 S C 0.433 175.018 174.600 -0.026 0.000 0.966 214 S CA -0.307 57.876 58.200 -0.028 0.000 0.914 214 S CB -0.119 63.068 63.200 -0.022 0.000 0.776 214 S HN 0.172 nan 8.310 nan 0.000 0.523 215 L N 2.974 124.168 121.223 -0.048 0.000 2.453 215 L HA 0.247 4.583 4.340 -0.007 0.000 0.272 215 L C -0.193 176.620 176.870 -0.094 0.000 1.182 215 L CA 0.336 55.143 54.840 -0.054 0.000 0.858 215 L CB 0.285 42.272 42.059 -0.119 0.000 1.120 215 L HN -0.049 nan 8.230 nan 0.000 0.474 216 K N 4.626 124.994 120.400 -0.053 0.000 2.123 216 K HA 0.408 4.724 4.320 -0.007 0.000 0.259 216 K C -0.917 175.620 176.600 -0.105 0.000 0.960 216 K CA -0.485 55.786 56.287 -0.027 0.000 0.872 216 K CB 1.105 33.632 32.500 0.046 0.000 1.079 216 K HN 0.347 nan 8.250 nan 0.000 0.440 217 F N 1.329 121.286 119.950 0.011 0.000 2.399 217 F HA 0.095 4.617 4.527 -0.007 0.000 0.342 217 F C 0.831 176.642 175.800 0.018 0.000 1.106 217 F CA -0.239 57.764 58.000 0.006 0.000 1.196 217 F CB 0.886 39.884 39.000 -0.004 0.000 1.163 217 F HN 0.426 nan 8.300 nan 0.000 0.547 218 E N 1.988 122.311 120.200 0.205 0.000 2.109 218 E HA 0.576 4.922 4.350 -0.007 0.000 0.278 218 E C 0.055 176.733 176.600 0.130 0.000 0.954 218 E CA -0.005 56.477 56.400 0.136 0.000 0.779 218 E CB 0.677 30.435 29.700 0.097 0.000 1.093 218 E HN 0.793 nan 8.360 nan 0.000 0.401 219 G N 3.890 112.751 108.800 0.103 0.000 2.362 219 G HA2 -0.106 3.850 3.960 -0.007 0.000 0.517 219 G HA3 -0.106 3.850 3.960 -0.007 0.000 0.517 219 G C -1.347 173.586 174.900 0.056 0.000 1.256 219 G CA -0.614 44.531 45.100 0.075 0.000 1.027 219 G HN 0.507 nan 8.290 nan 0.000 0.491 220 D N 0.695 121.121 120.400 0.043 0.000 2.347 220 D HA 0.417 5.052 4.640 -0.007 0.000 0.235 220 D C 0.226 176.511 176.300 -0.027 0.000 1.149 220 D CA -0.003 54.015 54.000 0.030 0.000 0.850 220 D CB 1.811 42.660 40.800 0.081 0.000 1.061 220 D HN 0.319 nan 8.370 nan 0.000 0.487 221 V N 4.202 124.061 119.914 -0.090 0.000 2.408 221 V HA 0.054 4.170 4.120 -0.007 0.000 0.267 221 V C 0.311 176.333 176.094 -0.120 0.000 1.047 221 V CA -0.712 61.466 62.300 -0.203 0.000 0.937 221 V CB 0.295 31.896 31.823 -0.371 0.000 0.999 221 V HN 0.366 nan 8.190 nan 0.000 0.472 222 F N 6.088 125.902 119.950 -0.227 0.000 2.519 222 F HA 0.302 4.825 4.527 -0.007 0.000 0.375 222 F C 0.713 176.437 175.800 -0.127 0.000 1.084 222 F CA 0.477 58.369 58.000 -0.179 0.000 1.147 222 F CB 0.090 38.946 39.000 -0.239 0.000 1.088 222 F HN 0.586 nan 8.300 nan 0.000 0.555 223 N N 7.429 125.793 118.700 -0.560 0.000 2.725 223 N HA 0.204 4.940 4.740 -0.007 0.000 0.225 223 N C -2.112 173.192 175.510 -0.343 0.000 1.465 223 N CA -0.972 51.879 53.050 -0.332 0.000 0.830 223 N CB 0.439 38.812 38.487 -0.190 0.000 1.460 223 N HN 0.245 nan 8.380 nan 0.000 0.538 224 P HA 0.004 nan 4.420 nan 0.000 0.223 224 P C 0.278 177.491 177.300 -0.144 0.000 1.151 224 P CA 0.963 63.894 63.100 -0.282 0.000 0.787 224 P CB 0.545 32.078 31.700 -0.279 0.000 0.788 225 E N -0.407 119.727 120.200 -0.111 0.000 2.489 225 E HA 0.150 4.496 4.350 -0.007 0.000 0.193 225 E C 1.274 177.841 176.600 -0.055 0.000 1.057 225 E CA 0.398 56.762 56.400 -0.059 0.000 0.866 225 E CB -0.702 28.982 29.700 -0.026 0.000 0.916 225 E HN 0.283 nan 8.360 nan 0.000 0.500 226 G N 2.836 111.591 108.800 -0.076 0.000 2.305 226 G HA2 -0.365 3.591 3.960 -0.007 0.000 0.287 226 G HA3 -0.365 3.591 3.960 -0.007 0.000 0.287 226 G C 0.101 174.976 174.900 -0.042 0.000 1.036 226 G CA 0.370 45.434 45.100 -0.059 0.000 0.887 226 G HN 0.221 nan 8.290 nan 0.000 0.505 227 R N -0.096 120.379 120.500 -0.041 0.000 2.694 227 R HA 0.274 4.610 4.340 -0.007 0.000 0.268 227 R C -0.060 176.228 176.300 -0.019 0.000 1.061 227 R CA -0.583 55.503 56.100 -0.024 0.000 1.133 227 R CB 0.409 30.699 30.300 -0.016 0.000 1.020 227 R HN 0.202 nan 8.270 nan 0.000 0.475 228 D N 1.725 122.120 120.400 -0.008 0.000 2.493 228 D HA -0.057 4.578 4.640 -0.007 0.000 0.240 228 D C 1.206 177.519 176.300 0.021 0.000 1.142 228 D CA 0.326 54.328 54.000 0.002 0.000 0.872 228 D CB 0.655 41.454 40.800 -0.003 0.000 1.173 228 D HN 0.380 nan 8.370 nan 0.000 0.467 229 L N 1.969 123.222 121.223 0.050 0.000 2.044 229 L HA 0.038 4.374 4.340 -0.007 0.000 0.205 229 L C 0.961 177.960 176.870 0.215 0.000 1.075 229 L CA 0.900 55.819 54.840 0.132 0.000 0.747 229 L CB -0.059 42.122 42.059 0.203 0.000 0.903 229 L HN 0.340 nan 8.230 nan 0.000 0.435 230 I N -0.040 120.595 120.570 0.109 0.000 2.420 230 I HA 0.123 4.289 4.170 -0.007 0.000 0.282 230 I C 0.411 176.504 176.117 -0.040 0.000 1.019 230 I CA 0.031 61.350 61.300 0.032 0.000 1.130 230 I CB 1.506 39.476 38.000 -0.049 0.000 1.262 230 I HN 0.078 nan 8.210 nan 0.000 0.454 231 T N -0.699 113.832 114.554 -0.038 0.000 3.016 231 T HA 0.260 4.605 4.350 -0.007 0.000 0.271 231 T C 0.129 174.772 174.700 -0.095 0.000 0.968 231 T CA -0.050 62.012 62.100 -0.062 0.000 0.891 231 T CB 0.696 69.552 68.868 -0.020 0.000 1.149 231 T HN 0.449 nan 8.240 nan 0.000 0.524 232 D N -1.466 118.874 120.400 -0.099 0.000 2.713 232 D HA 0.307 4.943 4.640 -0.007 0.000 0.306 232 D C -0.755 175.453 176.300 -0.154 0.000 1.299 232 D CA -0.834 53.099 54.000 -0.112 0.000 0.823 232 D CB 0.400 41.303 40.800 0.171 0.000 1.353 232 D HN 0.037 nan 8.370 nan 0.000 0.447 233 W N 0.621 121.946 121.300 0.042 0.000 2.465 233 W HA -0.070 4.586 4.660 -0.007 0.000 0.268 233 W C 1.901 178.264 176.519 -0.260 0.000 1.242 233 W CA 0.930 58.192 57.345 -0.138 0.000 1.248 233 W CB 0.001 29.346 29.460 -0.190 0.000 1.118 233 W HN 0.433 nan 8.180 nan 0.000 0.587 234 D N -0.178 120.131 120.400 -0.151 0.000 2.144 234 D HA -0.212 4.424 4.640 -0.007 0.000 0.199 234 D C 1.259 177.532 176.300 -0.044 0.000 0.984 234 D CA 1.700 55.554 54.000 -0.243 0.000 0.834 234 D CB -0.988 39.644 40.800 -0.279 0.000 0.955 234 D HN 0.097 nan 8.370 nan 0.000 0.465 235 D N 0.366 120.781 120.400 0.026 0.000 2.144 235 D HA -0.071 4.565 4.640 -0.007 0.000 0.200 235 D C 2.363 178.633 176.300 -0.050 0.000 0.978 235 D CA 0.538 54.603 54.000 0.109 0.000 0.833 235 D CB -0.067 40.815 40.800 0.136 0.000 0.961 235 D HN 0.168 nan 8.370 nan 0.000 0.470 236 V N 1.725 121.576 119.914 -0.105 0.000 2.295 236 V HA -0.206 3.909 4.120 -0.007 0.000 0.246 236 V C 2.529 178.537 176.094 -0.143 0.000 1.049 236 V CA 0.990 63.200 62.300 -0.150 0.000 1.024 236 V CB -0.217 31.569 31.823 -0.062 0.000 0.648 236 V HN 0.175 nan 8.190 nan 0.000 0.447 237 I N -0.444 120.074 120.570 -0.086 0.000 2.226 237 I HA -0.215 3.951 4.170 -0.007 0.000 0.245 237 I C 2.442 178.506 176.117 -0.088 0.000 1.100 237 I CA 1.646 62.886 61.300 -0.101 0.000 1.374 237 I CB -0.983 36.955 38.000 -0.103 0.000 1.057 237 I HN 0.328 nan 8.210 nan 0.000 0.413 238 L N 1.367 122.571 121.223 -0.033 0.000 2.046 238 L HA -0.134 4.202 4.340 -0.007 0.000 0.208 238 L C 2.591 179.492 176.870 0.052 0.000 1.077 238 L CA 2.143 57.026 54.840 0.072 0.000 0.747 238 L CB -0.811 41.379 42.059 0.219 0.000 0.896 238 L HN 0.189 nan 8.230 nan 0.000 0.432 239 A N -0.767 121.900 122.820 -0.254 0.000 1.873 239 A HA -0.140 4.176 4.320 -0.007 0.000 0.215 239 A C 2.246 179.648 177.584 -0.304 0.000 1.186 239 A CA 1.772 53.423 52.037 -0.645 0.000 0.616 239 A CB -0.822 17.387 19.000 -1.317 0.000 0.823 239 A HN 0.467 nan 8.150 nan 0.000 0.442 240 L N -0.555 120.504 121.223 -0.273 0.000 2.012 240 L HA -0.167 4.169 4.340 -0.007 0.000 0.210 240 L C 2.871 179.644 176.870 -0.161 0.000 1.073 240 L CA 1.230 55.918 54.840 -0.253 0.000 0.748 240 L CB -1.000 40.907 42.059 -0.254 0.000 0.891 240 L HN 0.493 nan 8.230 nan 0.000 0.431 241 G N -0.069 108.670 108.800 -0.103 0.000 2.469 241 G HA2 -0.341 3.615 3.960 -0.007 0.000 0.219 241 G HA3 -0.341 3.615 3.960 -0.007 0.000 0.219 241 G C 1.802 176.693 174.900 -0.014 0.000 1.150 241 G CA 1.217 46.289 45.100 -0.048 0.000 0.763 241 G HN 0.522 nan 8.290 nan 0.000 0.561 242 S N -0.067 115.645 115.700 0.020 0.000 2.382 242 S HA -0.136 4.330 4.470 -0.007 0.000 0.228 242 S C 2.202 176.823 174.600 0.036 0.000 1.027 242 S CA 1.627 59.866 58.200 0.065 0.000 0.991 242 S CB -0.299 63.003 63.200 0.170 0.000 0.823 242 S HN 0.376 nan 8.310 nan 0.000 0.469 243 Q N 0.969 120.764 119.800 -0.009 0.000 2.050 243 Q HA 0.013 4.349 4.340 -0.007 0.000 0.202 243 Q C 2.601 178.599 176.000 -0.002 0.000 0.980 243 Q CA 1.484 57.285 55.803 -0.005 0.000 0.840 243 Q CB -0.970 27.731 28.738 -0.061 0.000 0.898 243 Q HN 0.564 nan 8.270 nan 0.000 0.424 244 V N 0.373 120.266 119.914 -0.034 0.000 2.358 244 V HA -0.242 3.874 4.120 -0.007 0.000 0.246 244 V C 2.521 178.624 176.094 0.014 0.000 1.047 244 V CA 1.451 63.738 62.300 -0.021 0.000 1.035 244 V CB -0.645 31.150 31.823 -0.046 0.000 0.658 244 V HN 0.447 nan 8.190 nan 0.000 0.452 245 C N 0.376 119.689 119.300 0.022 0.000 2.413 245 C HA -0.177 4.278 4.460 -0.007 0.000 0.276 245 C C 2.929 177.959 174.990 0.065 0.000 1.248 245 C CA 1.786 60.831 59.018 0.045 0.000 1.742 245 C CB -0.722 27.040 27.740 0.037 0.000 2.017 245 C HN 0.594 nan 8.230 nan 0.000 0.481 246 K N 0.997 121.432 120.400 0.058 0.000 2.057 246 K HA -0.009 4.307 4.320 -0.007 0.000 0.207 246 K C 2.014 178.656 176.600 0.071 0.000 1.049 246 K CA 2.223 58.549 56.287 0.066 0.000 0.931 246 K CB -1.022 31.515 32.500 0.063 0.000 0.714 246 K HN 0.487 nan 8.250 nan 0.000 0.440 247 G N 0.795 109.634 108.800 0.065 0.000 2.440 247 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.218 247 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.218 247 G C 1.612 176.567 174.900 0.091 0.000 1.154 247 G CA 1.173 46.315 45.100 0.070 0.000 0.767 247 G HN 0.350 nan 8.290 nan 0.000 0.552 248 I N 0.036 120.666 120.570 0.100 0.000 2.202 248 I HA -0.122 4.044 4.170 -0.007 0.000 0.242 248 I C 3.034 179.246 176.117 0.157 0.000 1.091 248 I CA 0.901 62.291 61.300 0.150 0.000 1.368 248 I CB -0.223 37.891 38.000 0.189 0.000 1.058 248 I HN 0.082 nan 8.210 nan 0.000 0.410 249 R N 0.636 121.227 120.500 0.151 0.000 2.096 249 R HA -0.164 4.172 4.340 -0.007 0.000 0.235 249 R C 1.821 178.175 176.300 0.091 0.000 1.127 249 R CA 1.447 57.629 56.100 0.137 0.000 0.968 249 R CB -0.348 30.023 30.300 0.118 0.000 0.861 249 R HN 0.346 nan 8.270 nan 0.000 0.440 250 D N -0.029 120.420 120.400 0.081 0.000 2.178 250 D HA -0.073 4.563 4.640 -0.007 0.000 0.202 250 D C 1.833 178.166 176.300 0.056 0.000 0.974 250 D CA 1.150 55.187 54.000 0.063 0.000 0.841 250 D CB -0.076 40.761 40.800 0.062 0.000 0.953 250 D HN 0.036 nan 8.370 nan 0.000 0.478 251 S N 0.332 116.079 115.700 0.079 0.000 2.368 251 S HA -0.076 4.390 4.470 -0.007 0.000 0.224 251 S C 2.029 176.631 174.600 0.002 0.000 1.029 251 S CA 0.336 58.581 58.200 0.074 0.000 0.988 251 S CB 0.072 63.385 63.200 0.188 0.000 0.838 251 S HN 0.229 nan 8.310 nan 0.000 0.462 252 I N 1.818 122.376 120.570 -0.019 0.000 2.163 252 I HA -0.175 3.990 4.170 -0.007 0.000 0.243 252 I C 2.419 178.530 176.117 -0.010 0.000 1.085 252 I CA 1.476 62.743 61.300 -0.054 0.000 1.347 252 I CB -0.944 37.021 38.000 -0.058 0.000 1.044 252 I HN 0.315 nan 8.210 nan 0.000 0.408 253 K N 0.901 121.311 120.400 0.016 0.000 2.057 253 K HA -0.182 4.133 4.320 -0.007 0.000 0.206 253 K C 1.685 178.262 176.600 -0.038 0.000 1.050 253 K CA 1.643 57.932 56.287 0.004 0.000 0.935 253 K CB 0.061 32.578 32.500 0.028 0.000 0.715 253 K HN 0.159 nan 8.250 nan 0.000 0.439 254 D N 0.501 120.886 120.400 -0.025 0.000 2.123 254 D HA -0.096 4.540 4.640 -0.007 0.000 0.200 254 D C 1.932 178.193 176.300 -0.065 0.000 0.976 254 D CA 1.173 55.153 54.000 -0.035 0.000 0.831 254 D CB 0.006 40.799 40.800 -0.012 0.000 0.974 254 D HN 0.303 nan 8.370 nan 0.000 0.469 255 I N -0.081 120.443 120.570 -0.077 0.000 2.277 255 I HA -0.114 4.052 4.170 -0.007 0.000 0.243 255 I C 2.055 178.093 176.117 -0.132 0.000 1.094 255 I CA 0.769 62.008 61.300 -0.102 0.000 1.393 255 I CB 0.065 37.995 38.000 -0.117 0.000 1.078 255 I HN -0.078 nan 8.210 nan 0.000 0.417 256 L N -0.386 120.737 121.223 -0.167 0.000 2.556 256 L HA 0.324 4.660 4.340 -0.007 0.000 0.226 256 L C 1.544 178.069 176.870 -0.575 0.000 1.089 256 L CA 0.655 55.314 54.840 -0.302 0.000 0.864 256 L CB 0.216 42.157 42.059 -0.196 0.000 1.067 256 L HN 0.474 nan 8.230 nan 0.000 0.477 257 G N -0.531 108.038 108.800 -0.385 0.000 2.175 257 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.244 257 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.244 257 G C -0.024 174.729 174.900 -0.244 0.000 0.982 257 G CA -0.384 44.521 45.100 -0.324 0.000 0.641 257 G HN 0.297 nan 8.290 nan 0.000 0.527 258 Y N 1.844 122.183 120.300 0.065 0.000 2.323 258 Y HA 0.528 5.073 4.550 -0.008 0.000 0.331 258 Y C 1.281 177.225 175.900 0.073 0.000 1.092 258 Y CA -0.230 57.930 58.100 0.101 0.000 1.150 258 Y CB 1.400 39.957 38.460 0.161 0.000 1.200 258 Y HN 0.219 nan 8.280 nan 0.000 0.472 259 T N -0.651 114.048 114.554 0.242 0.000 2.913 259 T HA 0.622 4.968 4.350 -0.007 0.000 0.287 259 T C -0.042 174.730 174.700 0.121 0.000 1.008 259 T CA -0.750 61.427 62.100 0.128 0.000 1.067 259 T CB 1.403 70.301 68.868 0.050 0.000 0.996 259 T HN 0.688 nan 8.240 nan 0.000 0.513 260 T N -0.650 113.950 114.554 0.076 0.000 2.906 260 T HA 0.685 5.031 4.350 -0.007 0.000 0.295 260 T C -0.443 174.270 174.700 0.022 0.000 1.061 260 T CA -0.911 61.224 62.100 0.058 0.000 1.000 260 T CB 1.717 70.636 68.868 0.086 0.000 1.103 260 T HN 0.597 nan 8.240 nan 0.000 0.486 261 S N 0.114 115.822 115.700 0.013 0.000 2.593 261 S HA 0.787 5.253 4.470 -0.007 0.000 0.297 261 S C -0.753 173.856 174.600 0.014 0.000 1.112 261 S CA -0.727 57.488 58.200 0.025 0.000 1.043 261 S CB 1.190 64.418 63.200 0.047 0.000 1.054 261 S HN 1.072 nan 8.310 nan 0.000 0.516 262 C N 1.824 121.145 119.300 0.035 0.000 2.880 262 C HA 0.859 5.315 4.460 -0.007 0.000 0.320 262 C C -0.034 174.982 174.990 0.044 0.000 1.176 262 C CA -0.236 58.791 59.018 0.015 0.000 1.390 262 C CB 0.557 28.303 27.740 0.011 0.000 1.846 262 C HN 0.971 nan 8.230 nan 0.000 0.478 263 G N 4.286 113.114 108.800 0.047 0.000 2.513 263 G HA2 0.710 4.666 3.960 -0.007 0.000 0.317 263 G HA3 0.710 4.666 3.960 -0.007 0.000 0.317 263 G C -1.710 173.193 174.900 0.004 0.000 1.277 263 G CA -0.422 44.691 45.100 0.022 0.000 0.955 263 G HN 0.844 nan 8.290 nan 0.000 0.484 264 L N 2.210 123.412 121.223 -0.036 0.000 2.356 264 L HA 0.752 5.088 4.340 -0.007 0.000 0.277 264 L C 0.222 177.053 176.870 -0.064 0.000 0.996 264 L CA -0.472 54.355 54.840 -0.022 0.000 0.822 264 L CB 2.195 44.258 42.059 0.006 0.000 1.256 264 L HN 0.827 nan 8.230 nan 0.000 0.413 265 S N -0.292 115.382 115.700 -0.043 0.000 2.683 265 S HA 0.224 4.690 4.470 -0.007 0.000 0.269 265 S C 0.340 174.921 174.600 -0.032 0.000 1.165 265 S CA -0.002 58.161 58.200 -0.061 0.000 0.840 265 S CB 1.112 64.247 63.200 -0.108 0.000 1.169 265 S HN 0.503 nan 8.310 nan 0.000 0.490 266 S N -0.019 115.662 115.700 -0.033 0.000 2.603 266 S HA 0.329 4.795 4.470 -0.007 0.000 0.220 266 S C 0.733 175.316 174.600 -0.028 0.000 0.967 266 S CA 0.625 58.809 58.200 -0.028 0.000 0.920 266 S CB -1.084 62.105 63.200 -0.019 0.000 0.773 266 S HN 1.632 nan 8.310 nan 0.000 0.529 267 T N -2.174 112.360 114.554 -0.033 0.000 2.916 267 T HA 0.500 4.846 4.350 -0.007 0.000 0.305 267 T C 0.163 174.830 174.700 -0.055 0.000 1.119 267 T CA -1.032 61.037 62.100 -0.052 0.000 1.008 267 T CB 1.845 70.682 68.868 -0.051 0.000 1.129 267 T HN -0.085 nan 8.240 nan 0.000 0.480 268 K N 0.898 121.215 120.400 -0.139 0.000 2.063 268 K HA -0.179 4.137 4.320 -0.007 0.000 0.208 268 K C 2.081 178.654 176.600 -0.046 0.000 1.048 268 K CA 1.876 58.047 56.287 -0.194 0.000 0.928 268 K CB -0.307 31.762 32.500 -0.720 0.000 0.713 268 K HN 0.652 nan 8.250 nan 0.000 0.442 269 N N 0.574 119.231 118.700 -0.073 0.000 2.120 269 N HA -0.151 4.585 4.740 -0.007 0.000 0.188 269 N C 1.515 177.044 175.510 0.032 0.000 1.024 269 N CA 1.175 54.230 53.050 0.007 0.000 0.852 269 N CB -0.003 38.474 38.487 -0.017 0.000 1.003 269 N HN -0.081 nan 8.380 nan 0.000 0.424 270 V N -0.337 119.578 119.914 0.002 0.000 2.453 270 V HA -0.205 3.911 4.120 -0.007 0.000 0.247 270 V C 2.454 178.532 176.094 -0.026 0.000 1.048 270 V CA 1.227 63.530 62.300 0.004 0.000 1.049 270 V CB -0.588 31.209 31.823 -0.043 0.000 0.672 270 V HN 0.525 nan 8.190 nan 0.000 0.457 271 C N -0.060 119.239 119.300 -0.000 0.000 2.413 271 C HA -0.205 4.251 4.460 -0.007 0.000 0.276 271 C C 2.801 177.797 174.990 0.010 0.000 1.248 271 C CA 1.685 60.722 59.018 0.032 0.000 1.742 271 C CB -0.873 26.958 27.740 0.153 0.000 2.017 271 C HN 0.610 nan 8.230 nan 0.000 0.481 272 K N 0.536 120.880 120.400 -0.093 0.000 2.097 272 K HA -0.091 4.225 4.320 -0.007 0.000 0.206 272 K C 1.883 178.440 176.600 -0.071 0.000 1.049 272 K CA 1.259 57.318 56.287 -0.381 0.000 0.933 272 K CB -0.216 32.045 32.500 -0.399 0.000 0.717 272 K HN 0.466 nan 8.250 nan 0.000 0.442 273 L N 0.320 121.557 121.223 0.023 0.000 2.046 273 L HA -0.150 4.185 4.340 -0.007 0.000 0.208 273 L C 2.651 179.723 176.870 0.336 0.000 1.077 273 L CA 1.312 56.218 54.840 0.108 0.000 0.747 273 L CB -0.658 41.315 42.059 -0.143 0.000 0.896 273 L HN 0.283 nan 8.230 nan 0.000 0.432 274 A N 0.335 123.293 122.820 0.229 0.000 1.930 274 A HA -0.187 4.129 4.320 -0.007 0.000 0.217 274 A C 2.522 180.230 177.584 0.207 0.000 1.175 274 A CA 1.772 53.901 52.037 0.154 0.000 0.627 274 A CB -0.636 18.234 19.000 -0.217 0.000 0.815 274 A HN 0.526 nan 8.150 nan 0.000 0.443 275 S N -0.121 115.684 115.700 0.174 0.000 2.419 275 S HA -0.143 4.323 4.470 -0.007 0.000 0.233 275 S C 1.472 176.190 174.600 0.198 0.000 1.016 275 S CA 1.509 59.818 58.200 0.182 0.000 0.974 275 S CB -0.512 62.844 63.200 0.259 0.000 0.786 275 S HN 0.541 nan 8.310 nan 0.000 0.492 276 N N -0.236 118.602 118.700 0.231 0.000 2.336 276 N HA 0.166 4.902 4.740 -0.007 0.000 0.189 276 N C 0.977 176.632 175.510 0.242 0.000 1.113 276 N CA -0.038 53.139 53.050 0.212 0.000 0.858 276 N CB -0.360 38.243 38.487 0.193 0.000 0.970 276 N HN 0.552 nan 8.380 nan 0.000 0.471 277 Y N 0.537 120.962 120.300 0.208 0.000 2.200 277 Y HA 0.094 4.640 4.550 -0.007 0.000 0.290 277 Y C 0.449 176.444 175.900 0.160 0.000 1.137 277 Y CA 1.057 59.290 58.100 0.222 0.000 1.163 277 Y CB 0.297 38.950 38.460 0.322 0.000 0.988 277 Y HN -0.172 nan 8.280 nan 0.000 0.518 278 K N 0.998 121.539 120.400 0.235 0.000 2.541 278 K HA 0.410 4.726 4.320 -0.007 0.000 0.250 278 K C -1.739 174.921 176.600 0.100 0.000 0.950 278 K CA -0.653 55.720 56.287 0.144 0.000 0.805 278 K CB 1.233 33.870 32.500 0.229 0.000 1.166 278 K HN -0.062 nan 8.250 nan 0.000 0.430 279 K N 3.339 123.776 120.400 0.061 0.000 2.508 279 K HA 0.504 4.820 4.320 -0.007 0.000 0.260 279 K C -2.631 173.911 176.600 -0.095 0.000 0.949 279 K CA -1.701 54.584 56.287 -0.004 0.000 0.834 279 K CB 1.820 34.399 32.500 0.131 0.000 1.365 279 K HN 0.394 nan 8.250 nan 0.000 0.437 280 P HA 0.215 nan 4.420 nan 0.000 0.287 280 P C -0.771 176.392 177.300 -0.228 0.000 1.296 280 P CA -0.184 62.577 63.100 -0.564 0.000 0.811 280 P CB 0.427 31.486 31.700 -1.069 0.000 1.211 281 D N -1.780 118.529 120.400 -0.152 0.000 2.746 281 D HA -0.082 4.554 4.640 -0.007 0.000 0.241 281 D C -1.124 175.165 176.300 -0.018 0.000 1.140 281 D CA 1.283 55.247 54.000 -0.059 0.000 0.707 281 D CB -1.457 39.307 40.800 -0.060 0.000 1.034 281 D HN 0.717 nan 8.370 nan 0.000 0.423 282 A N 1.434 124.257 122.820 0.005 0.000 2.606 282 A HA 0.760 5.076 4.320 -0.007 0.000 0.293 282 A C -1.012 176.604 177.584 0.054 0.000 1.082 282 A CA -0.588 51.471 52.037 0.037 0.000 0.685 282 A CB 1.779 20.811 19.000 0.053 0.000 1.284 282 A HN 0.194 nan 8.150 nan 0.000 0.408 283 Q N 0.605 120.443 119.800 0.063 0.000 2.290 283 Q HA 0.570 4.906 4.340 -0.007 0.000 0.269 283 Q C -1.427 174.608 176.000 0.059 0.000 1.016 283 Q CA -0.242 55.596 55.803 0.058 0.000 0.754 283 Q CB 1.753 30.523 28.738 0.055 0.000 1.247 283 Q HN 0.696 nan 8.270 nan 0.000 0.451 284 T N 4.930 119.516 114.554 0.053 0.000 2.771 284 T HA 0.521 4.867 4.350 -0.007 0.000 0.281 284 T C -0.246 174.408 174.700 -0.076 0.000 0.982 284 T CA -0.310 61.801 62.100 0.018 0.000 0.978 284 T CB 0.381 69.291 68.868 0.071 0.000 0.930 284 T HN 0.481 nan 8.240 nan 0.000 0.447 285 I N 3.123 123.625 120.570 -0.113 0.000 2.378 285 I HA 0.413 4.579 4.170 -0.007 0.000 0.291 285 I C -0.472 175.497 176.117 -0.247 0.000 0.992 285 I CA -1.025 60.177 61.300 -0.164 0.000 1.154 285 I CB 1.753 39.646 38.000 -0.179 0.000 1.315 285 I HN 0.262 nan 8.210 nan 0.000 0.448 286 V N 6.652 126.395 119.914 -0.284 0.000 2.293 286 V HA 0.253 4.369 4.120 -0.007 0.000 0.275 286 V C 0.268 176.256 176.094 -0.176 0.000 1.021 286 V CA -0.939 61.171 62.300 -0.316 0.000 0.815 286 V CB 0.733 32.201 31.823 -0.592 0.000 1.025 286 V HN 0.663 nan 8.190 nan 0.000 0.448 287 K N 2.974 123.292 120.400 -0.137 0.000 2.440 287 K HA 0.103 4.419 4.320 -0.007 0.000 0.270 287 K C 1.091 177.685 176.600 -0.010 0.000 0.980 287 K CA -0.189 56.062 56.287 -0.060 0.000 0.953 287 K CB 0.441 32.904 32.500 -0.062 0.000 0.925 287 K HN 0.476 nan 8.250 nan 0.000 0.497 288 N N 1.929 120.649 118.700 0.033 0.000 2.094 288 N HA -0.172 4.564 4.740 -0.007 0.000 0.191 288 N C 0.607 176.155 175.510 0.062 0.000 1.023 288 N CA 1.383 54.469 53.050 0.060 0.000 0.857 288 N CB -0.132 38.426 38.487 0.118 0.000 1.013 288 N HN 0.514 nan 8.380 nan 0.000 0.426 289 D N -0.439 119.997 120.400 0.060 0.000 2.371 289 D HA 0.016 4.652 4.640 -0.007 0.000 0.221 289 D C 0.818 177.152 176.300 0.057 0.000 0.986 289 D CA 0.362 54.394 54.000 0.053 0.000 0.899 289 D CB -0.068 40.758 40.800 0.043 0.000 0.902 289 D HN 0.285 nan 8.370 nan 0.000 0.530 290 C N 0.034 119.372 119.300 0.063 0.000 2.974 290 C HA 0.296 4.751 4.460 -0.007 0.000 0.282 290 C C 2.447 177.535 174.990 0.162 0.000 1.292 290 C CA -0.544 58.546 59.018 0.121 0.000 1.710 290 C CB -0.999 26.821 27.740 0.134 0.000 2.036 290 C HN 0.310 nan 8.230 nan 0.000 0.629 291 L N 0.435 121.721 121.223 0.106 0.000 2.017 291 L HA -0.152 4.184 4.340 -0.007 0.000 0.208 291 L C 2.464 179.436 176.870 0.170 0.000 1.073 291 L CA 1.691 56.602 54.840 0.117 0.000 0.745 291 L CB -0.381 41.721 42.059 0.071 0.000 0.894 291 L HN 0.390 nan 8.230 nan 0.000 0.432 292 L N -0.881 120.421 121.223 0.131 0.000 2.109 292 L HA -0.170 4.166 4.340 -0.007 0.000 0.207 292 L C 2.232 179.198 176.870 0.161 0.000 1.086 292 L CA 0.814 55.726 54.840 0.120 0.000 0.760 292 L CB -0.799 41.304 42.059 0.073 0.000 0.910 292 L HN 0.290 nan 8.230 nan 0.000 0.437 293 D N 0.225 120.748 120.400 0.205 0.000 2.123 293 D HA -0.238 4.398 4.640 -0.007 0.000 0.196 293 D C 1.909 178.463 176.300 0.422 0.000 0.992 293 D CA 1.451 55.625 54.000 0.291 0.000 0.833 293 D CB -0.235 40.760 40.800 0.324 0.000 0.954 293 D HN 0.231 nan 8.370 nan 0.000 0.455 294 F N 1.270 121.321 119.950 0.169 0.000 2.098 294 F HA -0.012 4.510 4.527 -0.007 0.000 0.294 294 F C 2.243 178.083 175.800 0.067 0.000 1.107 294 F CA 0.865 58.727 58.000 -0.230 0.000 1.234 294 F CB -0.455 38.275 39.000 -0.449 0.000 1.002 294 F HN -0.167 nan 8.300 nan 0.000 0.472 295 L N -0.046 121.238 121.223 0.103 0.000 2.127 295 L HA -0.201 4.135 4.340 -0.007 0.000 0.211 295 L C 1.001 177.955 176.870 0.140 0.000 1.089 295 L CA 1.351 56.259 54.840 0.113 0.000 0.757 295 L CB -0.636 41.527 42.059 0.173 0.000 0.899 295 L HN 0.113 nan 8.230 nan 0.000 0.434 296 D N -1.251 119.210 120.400 0.101 0.000 2.342 296 D HA 0.015 4.651 4.640 -0.007 0.000 0.221 296 D C 1.817 178.141 176.300 0.039 0.000 1.101 296 D CA 0.263 54.302 54.000 0.066 0.000 0.837 296 D CB -0.045 40.795 40.800 0.066 0.000 0.938 296 D HN 0.442 nan 8.370 nan 0.000 0.508 297 C N -1.204 118.108 119.300 0.020 0.000 2.449 297 C HA 0.362 4.817 4.460 -0.007 0.000 0.283 297 C C 1.935 176.888 174.990 -0.061 0.000 1.453 297 C CA 0.412 59.450 59.018 0.034 0.000 1.779 297 C CB -0.859 26.941 27.740 0.101 0.000 1.779 297 C HN 0.405 nan 8.230 nan 0.000 0.546 298 G N 0.280 109.001 108.800 -0.132 0.000 2.218 298 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.216 298 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.216 298 G C 0.900 175.642 174.900 -0.263 0.000 0.994 298 G CA 0.335 45.345 45.100 -0.150 0.000 0.637 298 G HN 0.508 nan 8.290 nan 0.000 0.505 299 K N -0.525 119.566 120.400 -0.516 0.000 2.305 299 K HA 0.282 4.598 4.320 -0.007 0.000 0.199 299 K C 0.242 176.436 176.600 -0.677 0.000 1.047 299 K CA 0.526 56.370 56.287 -0.739 0.000 0.976 299 K CB 0.128 31.898 32.500 -1.215 0.000 0.765 299 K HN 0.448 nan 8.250 nan 0.000 0.474 300 F N 0.727 120.573 119.950 -0.172 0.000 2.546 300 F HA 0.339 4.862 4.527 -0.007 0.000 0.320 300 F C 0.488 176.156 175.800 -0.221 0.000 1.076 300 F CA -1.237 56.629 58.000 -0.224 0.000 0.928 300 F CB 1.756 40.585 39.000 -0.285 0.000 1.189 300 F HN -0.263 nan 8.300 nan 0.000 0.465 301 E N 0.773 120.928 120.200 -0.076 0.000 2.423 301 E HA 0.264 4.610 4.350 -0.007 0.000 0.269 301 E C 0.485 176.894 176.600 -0.319 0.000 0.948 301 E CA -0.746 55.571 56.400 -0.140 0.000 0.802 301 E CB 2.217 31.864 29.700 -0.089 0.000 1.339 301 E HN 0.562 nan 8.360 nan 0.000 0.445 302 I N 1.406 121.858 120.570 -0.196 0.000 2.335 302 I HA -0.234 3.932 4.170 -0.007 0.000 0.251 302 I C 1.954 177.958 176.117 -0.188 0.000 1.129 302 I CA 2.092 63.291 61.300 -0.169 0.000 1.402 302 I CB -0.396 37.636 38.000 0.053 0.000 1.069 302 I HN 0.634 nan 8.210 nan 0.000 0.424 303 T N -3.240 111.232 114.554 -0.136 0.000 3.113 303 T HA -0.008 4.338 4.350 -0.007 0.000 0.263 303 T C 1.799 176.438 174.700 -0.101 0.000 1.143 303 T CA 1.064 63.118 62.100 -0.077 0.000 1.090 303 T CB -0.602 68.242 68.868 -0.041 0.000 0.922 303 T HN 0.274 nan 8.240 nan 0.000 0.521 304 S N 0.819 116.375 115.700 -0.241 0.000 2.481 304 S HA 0.226 4.692 4.470 -0.007 0.000 0.231 304 S C 0.110 174.656 174.600 -0.091 0.000 0.996 304 S CA -0.008 58.085 58.200 -0.179 0.000 0.942 304 S CB -0.376 62.700 63.200 -0.207 0.000 0.768 304 S HN 0.503 nan 8.310 nan 0.000 0.520 305 F N 0.922 120.905 119.950 0.055 0.000 2.412 305 F HA 0.321 4.843 4.527 -0.007 0.000 0.348 305 F C 0.312 176.198 175.800 0.143 0.000 1.102 305 F CA -2.595 55.458 58.000 0.088 0.000 1.196 305 F CB -0.079 38.959 39.000 0.064 0.000 1.144 305 F HN 0.217 nan 8.300 nan 0.000 0.541 306 W N 4.651 126.081 121.300 0.216 0.000 2.385 306 W HA 0.258 4.914 4.660 -0.007 0.000 0.336 306 W C 1.127 177.715 176.519 0.115 0.000 1.351 306 W CA 1.646 59.069 57.345 0.129 0.000 1.295 306 W CB 0.357 29.882 29.460 0.108 0.000 1.239 306 W HN 0.926 nan 8.180 nan 0.000 0.565 307 T N 0.880 115.153 114.554 -0.469 0.000 6.475 307 T HA -0.301 4.045 4.350 -0.007 0.000 0.281 307 T C 0.516 175.107 174.700 -0.181 0.000 2.171 307 T CA 1.074 62.894 62.100 -0.467 0.000 3.662 307 T CB -1.800 66.785 68.868 -0.471 0.000 1.033 307 T HN 0.608 nan 8.240 nan 0.000 0.917 308 L N 0.969 122.163 121.223 -0.048 0.000 2.728 308 L HA 0.549 4.885 4.340 -0.007 0.000 0.238 308 L C 2.429 179.295 176.870 -0.007 0.000 1.143 308 L CA 0.378 55.218 54.840 -0.001 0.000 0.937 308 L CB 0.070 42.176 42.059 0.080 0.000 1.225 308 L HN 0.477 nan 8.230 nan 0.000 0.507 309 G N -0.114 108.674 108.800 -0.021 0.000 2.920 309 G HA2 0.246 4.202 3.960 -0.007 0.000 0.208 309 G HA3 0.246 4.202 3.960 -0.007 0.000 0.208 309 G C 0.679 175.567 174.900 -0.020 0.000 1.159 309 G CA 0.594 45.687 45.100 -0.012 0.000 0.784 309 G HN 0.428 nan 8.290 nan 0.000 0.535 310 G N -0.353 108.428 108.800 -0.033 0.000 3.302 310 G HA2 0.353 4.308 3.960 -0.007 0.000 0.170 310 G HA3 0.353 4.308 3.960 -0.007 0.000 0.170 310 G C 1.305 176.191 174.900 -0.024 0.000 1.119 310 G CA 0.524 45.606 45.100 -0.030 0.000 0.826 310 G HN 0.420 nan 8.290 nan 0.000 0.646 311 V N -0.995 118.903 119.914 -0.026 0.000 2.427 311 V HA -0.044 4.072 4.120 -0.007 0.000 0.248 311 V C 2.628 178.713 176.094 -0.014 0.000 1.051 311 V CA 1.929 64.218 62.300 -0.019 0.000 1.048 311 V CB -0.905 30.905 31.823 -0.022 0.000 0.666 311 V HN 0.395 nan 8.190 nan 0.000 0.456 312 L N 2.757 123.967 121.223 -0.022 0.000 2.012 312 L HA 0.095 4.431 4.340 -0.007 0.000 0.210 312 L C 2.467 179.336 176.870 -0.001 0.000 1.073 312 L CA 2.470 57.301 54.840 -0.014 0.000 0.748 312 L CB -1.473 40.568 42.059 -0.030 0.000 0.891 312 L HN 0.330 nan 8.230 nan 0.000 0.431 313 G N -0.790 108.006 108.800 -0.006 0.000 2.440 313 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.218 313 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.218 313 G C 1.694 176.602 174.900 0.013 0.000 1.154 313 G CA 0.954 46.058 45.100 0.007 0.000 0.767 313 G HN 0.443 nan 8.290 nan 0.000 0.552 314 K N 0.111 120.515 120.400 0.007 0.000 2.057 314 K HA -0.047 4.269 4.320 -0.007 0.000 0.207 314 K C 2.360 178.974 176.600 0.023 0.000 1.049 314 K CA 1.164 57.458 56.287 0.012 0.000 0.931 314 K CB -0.146 32.356 32.500 0.004 0.000 0.714 314 K HN 0.445 nan 8.250 nan 0.000 0.440 315 E N 1.171 121.385 120.200 0.023 0.000 2.110 315 E HA -0.195 4.150 4.350 -0.007 0.000 0.193 315 E C 1.947 178.582 176.600 0.058 0.000 0.988 315 E CA 0.894 57.318 56.400 0.039 0.000 0.804 315 E CB 0.027 29.750 29.700 0.038 0.000 0.745 315 E HN 0.232 nan 8.360 nan 0.000 0.458 316 L N 0.541 121.795 121.223 0.052 0.000 2.093 316 L HA -0.172 4.164 4.340 -0.007 0.000 0.208 316 L C 2.507 179.425 176.870 0.081 0.000 1.085 316 L CA 0.781 55.660 54.840 0.065 0.000 0.755 316 L CB -0.274 41.814 42.059 0.049 0.000 0.904 316 L HN 0.245 nan 8.230 nan 0.000 0.435 317 I N -0.011 120.595 120.570 0.060 0.000 2.208 317 I HA -0.340 3.826 4.170 -0.007 0.000 0.245 317 I C 2.228 178.386 176.117 0.069 0.000 1.097 317 I CA 1.626 62.959 61.300 0.055 0.000 1.363 317 I CB -0.302 37.718 38.000 0.032 0.000 1.051 317 I HN 0.342 nan 8.210 nan 0.000 0.413 318 D N 0.599 121.041 120.400 0.070 0.000 2.077 318 D HA -0.138 4.497 4.640 -0.007 0.000 0.196 318 D C 2.148 178.520 176.300 0.120 0.000 0.986 318 D CA 1.381 55.428 54.000 0.079 0.000 0.829 318 D CB -0.020 40.818 40.800 0.063 0.000 0.983 318 D HN 0.052 nan 8.370 nan 0.000 0.453 319 V N 0.502 120.495 119.914 0.133 0.000 2.407 319 V HA -0.149 3.967 4.120 -0.007 0.000 0.248 319 V C 2.241 178.524 176.094 0.315 0.000 1.055 319 V CA 1.183 63.591 62.300 0.180 0.000 1.049 319 V CB -0.437 31.474 31.823 0.147 0.000 0.662 319 V HN 0.325 nan 8.190 nan 0.000 0.455 320 L N -0.194 121.198 121.223 0.281 0.000 2.611 320 L HA 0.164 4.499 4.340 -0.007 0.000 0.229 320 L C 0.370 177.417 176.870 0.296 0.000 1.137 320 L CA 0.033 55.086 54.840 0.355 0.000 0.901 320 L CB -0.463 41.758 42.059 0.269 0.000 1.098 320 L HN 0.325 nan 8.230 nan 0.000 0.456 321 D N 0.732 121.262 120.400 0.218 0.000 2.708 321 D HA -0.180 4.456 4.640 -0.007 0.000 0.236 321 D C 0.042 176.336 176.300 -0.009 0.000 1.146 321 D CA 0.815 54.892 54.000 0.128 0.000 0.662 321 D CB -1.361 39.546 40.800 0.178 0.000 1.059 321 D HN 0.277 nan 8.370 nan 0.000 0.428 322 L N 0.427 121.634 121.223 -0.027 0.000 2.397 322 L HA 0.308 4.643 4.340 -0.007 0.000 0.271 322 L C -1.157 175.582 176.870 -0.219 0.000 1.148 322 L CA -1.351 53.378 54.840 -0.186 0.000 0.825 322 L CB 0.175 42.215 42.059 -0.032 0.000 1.117 322 L HN -0.129 nan 8.230 nan 0.000 0.456 323 P HA 0.061 nan 4.420 nan 0.000 0.276 323 P C 0.168 177.395 177.300 -0.121 0.000 1.261 323 P CA -0.306 62.669 63.100 -0.208 0.000 0.800 323 P CB 0.423 31.962 31.700 -0.269 0.000 1.066 324 H N -0.409 118.614 119.070 -0.079 0.000 2.502 324 H HA 0.053 4.604 4.556 -0.007 0.000 0.283 324 H C 0.078 175.375 175.328 -0.051 0.000 1.015 324 H CA 0.443 56.458 56.048 -0.056 0.000 1.298 324 H CB 0.520 30.256 29.762 -0.044 0.000 1.411 324 H HN 0.569 nan 8.280 nan 0.000 0.556 325 E N 0.393 120.205 120.200 -0.647 0.000 2.343 325 E HA 0.237 4.583 4.350 -0.007 0.000 0.270 325 E C -0.937 175.514 176.600 -0.249 0.000 0.895 325 E CA -0.909 55.241 56.400 -0.416 0.000 0.767 325 E CB 1.316 30.714 29.700 -0.503 0.000 1.248 325 E HN 0.265 nan 8.360 nan 0.000 0.440 326 N N 0.616 119.231 118.700 -0.142 0.000 2.747 326 N HA -0.273 4.462 4.740 -0.007 0.000 0.249 326 N C 0.645 176.142 175.510 -0.022 0.000 1.107 326 N CA 0.791 53.799 53.050 -0.069 0.000 0.707 326 N CB -1.242 37.207 38.487 -0.063 0.000 1.054 326 N HN 0.646 nan 8.380 nan 0.000 0.555 327 S N -0.409 115.270 115.700 -0.035 0.000 2.399 327 S HA -0.104 4.361 4.470 -0.007 0.000 0.231 327 S C 1.604 176.261 174.600 0.094 0.000 1.022 327 S CA 0.991 59.201 58.200 0.016 0.000 0.983 327 S CB -0.104 63.088 63.200 -0.013 0.000 0.803 327 S HN 0.455 nan 8.310 nan 0.000 0.480 328 I N 1.999 122.610 120.570 0.069 0.000 2.142 328 I HA -0.168 3.997 4.170 -0.007 0.000 0.240 328 I C 2.807 178.983 176.117 0.099 0.000 1.078 328 I CA 1.702 63.072 61.300 0.117 0.000 1.343 328 I CB -0.369 37.709 38.000 0.131 0.000 1.046 328 I HN 0.316 nan 8.210 nan 0.000 0.405 329 K N 0.367 120.807 120.400 0.067 0.000 2.103 329 K HA -0.310 4.006 4.320 -0.007 0.000 0.207 329 K C 2.235 178.846 176.600 0.018 0.000 1.048 329 K CA 1.934 58.240 56.287 0.032 0.000 0.930 329 K CB -0.246 32.266 32.500 0.019 0.000 0.716 329 K HN 0.343 nan 8.250 nan 0.000 0.444 330 H N 0.396 119.444 119.070 -0.038 0.000 2.319 330 H HA -0.086 4.466 4.556 -0.007 0.000 0.299 330 H C 1.892 177.178 175.328 -0.071 0.000 1.092 330 H CA 2.361 58.364 56.048 -0.075 0.000 1.302 330 H CB -0.065 29.657 29.762 -0.065 0.000 1.373 330 H HN 0.190 nan 8.280 nan 0.000 0.497 331 I N -0.175 120.484 120.570 0.148 0.000 2.208 331 I HA -0.278 3.888 4.170 -0.007 0.000 0.245 331 I C 2.776 178.971 176.117 0.130 0.000 1.097 331 I CA 1.480 62.932 61.300 0.255 0.000 1.363 331 I CB -0.290 37.876 38.000 0.275 0.000 1.051 331 I HN 0.255 nan 8.210 nan 0.000 0.413 332 R N 0.864 121.365 120.500 0.001 0.000 2.073 332 R HA -0.181 4.155 4.340 -0.007 0.000 0.234 332 R C 2.096 178.327 176.300 -0.116 0.000 1.134 332 R CA 1.691 57.736 56.100 -0.092 0.000 0.952 332 R CB -0.025 30.220 30.300 -0.092 0.000 0.850 332 R HN 0.382 nan 8.270 nan 0.000 0.433 333 E N -1.413 118.685 120.200 -0.169 0.000 2.230 333 E HA -0.045 4.300 4.350 -0.007 0.000 0.192 333 E C 1.581 177.975 176.600 -0.342 0.000 0.987 333 E CA 1.257 57.531 56.400 -0.211 0.000 0.841 333 E CB 0.356 29.940 29.700 -0.193 0.000 0.783 333 E HN 0.331 nan 8.360 nan 0.000 0.481 334 T N 0.012 114.218 114.554 -0.581 0.000 2.985 334 T HA -0.062 4.284 4.350 -0.007 0.000 0.266 334 T C 0.219 174.296 174.700 -1.037 0.000 1.076 334 T CA 0.667 62.170 62.100 -0.995 0.000 1.135 334 T CB 0.075 67.961 68.868 -1.637 0.000 0.890 334 T HN 0.215 nan 8.240 nan 0.000 0.480 335 W N 2.305 123.549 121.300 -0.093 0.000 2.319 335 W HA 0.307 4.962 4.660 -0.007 0.000 0.288 335 W C -2.479 174.108 176.519 0.112 0.000 0.959 335 W CA -2.345 55.016 57.345 0.026 0.000 1.784 335 W CB 0.489 29.994 29.460 0.075 0.000 1.848 335 W HN 0.123 nan 8.180 nan 0.000 0.408 336 P HA -0.039 nan 4.420 nan 0.000 0.235 336 P C 0.769 178.209 177.300 0.234 0.000 1.177 336 P CA 1.231 64.400 63.100 0.115 0.000 0.785 336 P CB 0.806 32.515 31.700 0.015 0.000 0.885 337 D N -0.026 120.547 120.400 0.288 0.000 2.369 337 D HA 0.035 4.671 4.640 -0.007 0.000 0.231 337 D C 0.613 177.070 176.300 0.260 0.000 0.967 337 D CA 0.997 55.136 54.000 0.231 0.000 0.905 337 D CB 0.132 41.006 40.800 0.124 0.000 1.044 337 D HN 0.394 nan 8.370 nan 0.000 0.487 338 N N -1.673 117.108 118.700 0.134 0.000 2.823 338 N HA 0.405 5.141 4.740 -0.007 0.000 0.251 338 N C 0.039 175.169 175.510 -0.633 0.000 1.392 338 N CA -0.427 52.370 53.050 -0.421 0.000 0.864 338 N CB 1.409 39.759 38.487 -0.227 0.000 1.481 338 N HN -0.159 nan 8.380 nan 0.000 0.508 339 A N 0.289 122.449 122.820 -1.100 0.000 2.019 339 A HA 0.069 4.385 4.320 -0.007 0.000 0.219 339 A C 1.950 179.391 177.584 -0.238 0.000 1.164 339 A CA 1.795 53.489 52.037 -0.572 0.000 0.644 339 A CB -1.585 17.140 19.000 -0.459 0.000 0.805 339 A HN 0.856 nan 8.150 nan 0.000 0.449 340 G N -0.768 107.913 108.800 -0.200 0.000 2.462 340 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.220 340 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.220 340 G C 1.550 176.425 174.900 -0.042 0.000 1.121 340 G CA 1.042 46.081 45.100 -0.102 0.000 0.758 340 G HN 0.669 nan 8.290 nan 0.000 0.559 341 Q N -0.877 118.930 119.800 0.012 0.000 2.046 341 Q HA -0.011 4.325 4.340 -0.007 0.000 0.200 341 Q C 2.469 178.490 176.000 0.035 0.000 0.975 341 Q CA 1.026 56.920 55.803 0.151 0.000 0.836 341 Q CB -0.259 28.680 28.738 0.334 0.000 0.896 341 Q HN 0.424 nan 8.270 nan 0.000 0.428 342 L N 1.388 122.455 121.223 -0.260 0.000 2.093 342 L HA -0.163 4.172 4.340 -0.007 0.000 0.208 342 L C 2.161 178.826 176.870 -0.342 0.000 1.085 342 L CA 1.831 56.213 54.840 -0.764 0.000 0.755 342 L CB -0.446 41.166 42.059 -0.744 0.000 0.904 342 L HN 0.044 nan 8.230 nan 0.000 0.435 343 K N -0.473 119.816 120.400 -0.186 0.000 2.063 343 K HA -0.271 4.045 4.320 -0.007 0.000 0.208 343 K C 2.129 178.688 176.600 -0.069 0.000 1.048 343 K CA 1.889 58.105 56.287 -0.118 0.000 0.928 343 K CB -0.155 32.288 32.500 -0.094 0.000 0.713 343 K HN 0.531 nan 8.250 nan 0.000 0.442 344 E N -0.474 119.711 120.200 -0.025 0.000 2.077 344 E HA -0.204 4.142 4.350 -0.007 0.000 0.193 344 E C 1.834 178.456 176.600 0.037 0.000 0.989 344 E CA 1.082 57.491 56.400 0.014 0.000 0.800 344 E CB -0.174 29.562 29.700 0.060 0.000 0.746 344 E HN 0.371 nan 8.360 nan 0.000 0.452 345 F N 0.854 120.763 119.950 -0.069 0.000 2.146 345 F HA -0.130 4.393 4.527 -0.007 0.000 0.298 345 F C 1.865 177.613 175.800 -0.086 0.000 1.096 345 F CA 1.195 59.180 58.000 -0.025 0.000 1.275 345 F CB 0.001 39.017 39.000 0.026 0.000 1.008 345 F HN 0.003 nan 8.300 nan 0.000 0.480 346 L N -0.212 121.018 121.223 0.011 0.000 2.056 346 L HA -0.210 4.126 4.340 -0.007 0.000 0.207 346 L C 2.077 178.849 176.870 -0.164 0.000 1.078 346 L CA 1.326 56.119 54.840 -0.079 0.000 0.749 346 L CB -0.768 41.241 42.059 -0.083 0.000 0.901 346 L HN 0.030 nan 8.230 nan 0.000 0.433 347 D N 0.090 120.408 120.400 -0.137 0.000 2.182 347 D HA -0.161 4.474 4.640 -0.007 0.000 0.201 347 D C 2.144 178.339 176.300 -0.175 0.000 0.986 347 D CA 1.404 55.316 54.000 -0.146 0.000 0.847 347 D CB 0.023 40.764 40.800 -0.099 0.000 0.942 347 D HN 0.342 nan 8.370 nan 0.000 0.467 348 A N 1.171 123.877 122.820 -0.190 0.000 1.854 348 A HA -0.148 4.168 4.320 -0.007 0.000 0.214 348 A C 2.079 179.519 177.584 -0.240 0.000 1.192 348 A CA 1.102 53.017 52.037 -0.202 0.000 0.611 348 A CB -0.195 18.670 19.000 -0.225 0.000 0.832 348 A HN -0.010 nan 8.150 nan 0.000 0.442 349 K N -0.228 119.985 120.400 -0.311 0.000 2.103 349 K HA -0.076 4.240 4.320 -0.007 0.000 0.207 349 K C 1.916 178.336 176.600 -0.301 0.000 1.048 349 K CA 1.396 57.522 56.287 -0.269 0.000 0.930 349 K CB -0.646 31.705 32.500 -0.248 0.000 0.716 349 K HN 0.343 nan 8.250 nan 0.000 0.444 350 V N 1.589 121.235 119.914 -0.446 0.000 2.649 350 V HA -0.135 3.981 4.120 -0.007 0.000 0.248 350 V C 2.586 178.337 176.094 -0.572 0.000 1.054 350 V CA 2.010 63.785 62.300 -0.874 0.000 1.073 350 V CB -0.353 31.009 31.823 -0.768 0.000 0.699 350 V HN 0.379 nan 8.190 nan 0.000 0.463 351 K N -0.318 119.905 120.400 -0.295 0.000 2.439 351 K HA -0.020 4.296 4.320 -0.007 0.000 0.197 351 K C 1.025 177.572 176.600 -0.090 0.000 1.041 351 K CA 0.528 56.721 56.287 -0.157 0.000 0.970 351 K CB -0.583 31.848 32.500 -0.116 0.000 0.773 351 K HN 0.626 nan 8.250 nan 0.000 0.479 352 Q N 0.926 120.670 119.800 -0.092 0.000 2.300 352 Q HA 0.041 4.377 4.340 -0.007 0.000 0.280 352 Q C 1.372 177.401 176.000 0.049 0.000 1.033 352 Q CA 0.251 56.043 55.803 -0.018 0.000 0.903 352 Q CB 1.030 29.762 28.738 -0.009 0.000 1.195 352 Q HN 0.639 nan 8.270 nan 0.000 0.386 353 S N 1.609 117.330 115.700 0.036 0.000 2.419 353 S HA -0.170 4.296 4.470 -0.007 0.000 0.233 353 S C 0.946 175.584 174.600 0.063 0.000 1.016 353 S CA 1.503 59.732 58.200 0.049 0.000 0.974 353 S CB -0.077 63.138 63.200 0.024 0.000 0.786 353 S HN 0.793 nan 8.310 nan 0.000 0.492 354 D N -0.236 120.200 120.400 0.061 0.000 2.319 354 D HA 0.004 4.639 4.640 -0.007 0.000 0.230 354 D C 1.146 177.503 176.300 0.094 0.000 1.094 354 D CA -0.430 53.603 54.000 0.055 0.000 0.856 354 D CB -0.876 39.944 40.800 0.034 0.000 0.915 354 D HN 0.637 nan 8.370 nan 0.000 0.517 355 Y N 1.760 122.048 120.300 -0.019 0.000 2.006 355 Y HA -0.246 4.300 4.550 -0.007 0.000 0.266 355 Y C 0.070 175.961 175.900 -0.015 0.000 1.133 355 Y CA 1.913 60.002 58.100 -0.019 0.000 1.098 355 Y CB 0.197 38.643 38.460 -0.023 0.000 0.969 355 Y HN 0.034 nan 8.280 nan 0.000 0.482 356 D N -1.820 118.398 120.400 -0.305 0.000 3.078 356 D HA -0.115 4.521 4.640 -0.007 0.000 0.195 356 D C 0.438 176.308 176.300 -0.717 0.000 1.001 356 D CA 0.843 54.609 54.000 -0.389 0.000 0.933 356 D CB -1.121 39.536 40.800 -0.239 0.000 0.850 356 D HN 0.553 nan 8.370 nan 0.000 0.413 357 R N 0.441 120.574 120.500 -0.612 0.000 2.276 357 R HA 0.116 4.452 4.340 -0.007 0.000 0.203 357 R C 2.293 178.452 176.300 -0.235 0.000 1.017 357 R CA 1.835 57.637 56.100 -0.496 0.000 1.010 357 R CB -0.714 29.552 30.300 -0.057 0.000 0.900 357 R HN 0.574 nan 8.270 nan 0.000 0.469 358 S N -0.780 114.807 115.700 -0.190 0.000 2.501 358 S HA -0.094 4.372 4.470 -0.007 0.000 0.220 358 S C 1.763 176.294 174.600 -0.115 0.000 0.997 358 S CA 1.218 59.349 58.200 -0.115 0.000 0.919 358 S CB 0.005 63.155 63.200 -0.083 0.000 0.778 358 S HN 0.616 nan 8.310 nan 0.000 0.523 359 T N -0.929 113.532 114.554 -0.155 0.000 3.129 359 T HA 0.362 4.708 4.350 -0.007 0.000 0.267 359 T C 0.342 174.965 174.700 -0.129 0.000 1.018 359 T CA -0.063 61.965 62.100 -0.122 0.000 0.903 359 T CB 0.159 68.963 68.868 -0.107 0.000 1.067 359 T HN 0.266 nan 8.240 nan 0.000 0.549 360 S N 0.456 116.052 115.700 -0.173 0.000 2.549 360 S HA 0.462 4.928 4.470 -0.007 0.000 0.297 360 S C 0.255 174.832 174.600 -0.038 0.000 1.115 360 S CA -0.739 57.391 58.200 -0.117 0.000 1.059 360 S CB 1.063 64.134 63.200 -0.215 0.000 1.046 360 S HN 0.334 nan 8.310 nan 0.000 0.506 361 N N 2.104 120.805 118.700 0.001 0.000 2.270 361 N HA 0.338 5.073 4.740 -0.007 0.000 0.198 361 N C -0.680 174.848 175.510 0.030 0.000 1.117 361 N CA 0.026 53.078 53.050 0.005 0.000 0.845 361 N CB 0.123 38.603 38.487 -0.011 0.000 0.980 361 N HN 0.543 nan 8.380 nan 0.000 0.486 362 I N 0.398 121.016 120.570 0.079 0.000 2.342 362 I HA 0.073 4.239 4.170 -0.007 0.000 0.291 362 I C -0.141 176.041 176.117 0.109 0.000 1.010 362 I CA -0.651 60.703 61.300 0.090 0.000 1.308 362 I CB 0.886 38.957 38.000 0.119 0.000 1.400 362 I HN -0.013 nan 8.210 nan 0.000 0.488 363 D N 9.310 129.743 120.400 0.055 0.000 2.336 363 D HA 0.173 4.809 4.640 -0.007 0.000 0.249 363 D C -1.686 174.631 176.300 0.029 0.000 1.213 363 D CA -2.203 51.825 54.000 0.047 0.000 0.870 363 D CB 1.532 42.345 40.800 0.022 0.000 1.076 363 D HN 0.198 nan 8.370 nan 0.000 0.483 364 P HA -0.026 nan 4.420 nan 0.000 0.226 364 P C 1.295 178.579 177.300 -0.028 0.000 1.153 364 P CA 0.659 63.745 63.100 -0.023 0.000 0.777 364 P CB 0.273 31.967 31.700 -0.009 0.000 0.794 365 L N -1.380 119.839 121.223 -0.006 0.000 2.558 365 L HA 0.088 4.423 4.340 -0.007 0.000 0.225 365 L C 1.246 178.109 176.870 -0.013 0.000 1.128 365 L CA 0.719 55.553 54.840 -0.010 0.000 0.868 365 L CB -0.197 41.862 42.059 -0.000 0.000 1.006 365 L HN -0.181 nan 8.230 nan 0.000 0.454 366 K N -0.131 120.262 120.400 -0.013 0.000 2.758 366 K HA 0.172 4.488 4.320 -0.007 0.000 0.208 366 K C 1.360 177.946 176.600 -0.024 0.000 1.091 366 K CA 0.205 56.484 56.287 -0.012 0.000 1.059 366 K CB 0.461 32.960 32.500 -0.002 0.000 0.801 366 K HN 0.142 nan 8.250 nan 0.000 0.470 367 T N -2.677 111.853 114.554 -0.039 0.000 2.995 367 T HA -0.019 4.327 4.350 -0.007 0.000 0.269 367 T C 1.976 176.640 174.700 -0.060 0.000 1.091 367 T CA 0.960 63.026 62.100 -0.056 0.000 1.128 367 T CB 0.094 68.917 68.868 -0.075 0.000 0.891 367 T HN 0.096 nan 8.240 nan 0.000 0.492 368 A N 2.471 125.262 122.820 -0.049 0.000 1.877 368 A HA -0.118 4.198 4.320 -0.007 0.000 0.216 368 A C 2.194 179.755 177.584 -0.039 0.000 1.186 368 A CA 1.745 53.752 52.037 -0.049 0.000 0.620 368 A CB -0.797 18.180 19.000 -0.037 0.000 0.822 368 A HN 0.459 nan 8.150 nan 0.000 0.443 369 D N -0.527 119.861 120.400 -0.020 0.000 2.144 369 D HA -0.110 4.526 4.640 -0.007 0.000 0.200 369 D C 1.841 178.126 176.300 -0.025 0.000 0.978 369 D CA 1.228 55.228 54.000 0.000 0.000 0.833 369 D CB -0.382 40.431 40.800 0.021 0.000 0.961 369 D HN 0.357 nan 8.370 nan 0.000 0.470 370 L N 0.859 122.056 121.223 -0.044 0.000 2.056 370 L HA 0.001 4.337 4.340 -0.007 0.000 0.207 370 L C 2.087 178.902 176.870 -0.090 0.000 1.078 370 L CA 1.600 56.399 54.840 -0.068 0.000 0.749 370 L CB -0.730 41.295 42.059 -0.057 0.000 0.901 370 L HN -0.041 nan 8.230 nan 0.000 0.433 371 A N -0.676 122.089 122.820 -0.090 0.000 1.902 371 A HA -0.263 4.053 4.320 -0.007 0.000 0.217 371 A C 2.337 179.892 177.584 -0.048 0.000 1.181 371 A CA 1.761 53.735 52.037 -0.105 0.000 0.623 371 A CB -0.756 18.163 19.000 -0.135 0.000 0.818 371 A HN 0.634 nan 8.150 nan 0.000 0.443 372 E N -0.016 120.156 120.200 -0.047 0.000 2.077 372 E HA -0.248 4.098 4.350 -0.007 0.000 0.193 372 E C 2.065 178.666 176.600 0.001 0.000 0.989 372 E CA 1.500 57.900 56.400 -0.001 0.000 0.800 372 E CB -0.168 29.538 29.700 0.010 0.000 0.746 372 E HN 0.633 nan 8.360 nan 0.000 0.452 373 K N 0.436 120.749 120.400 -0.144 0.000 2.026 373 K HA -0.149 4.167 4.320 -0.007 0.000 0.208 373 K C 2.232 178.593 176.600 -0.400 0.000 1.048 373 K CA 1.375 57.344 56.287 -0.530 0.000 0.929 373 K CB -0.092 32.075 32.500 -0.555 0.000 0.713 373 K HN 0.200 nan 8.250 nan 0.000 0.439 374 L N -0.036 121.082 121.223 -0.174 0.000 2.109 374 L HA -0.083 4.253 4.340 -0.007 0.000 0.207 374 L C 2.399 179.273 176.870 0.006 0.000 1.086 374 L CA 0.757 55.548 54.840 -0.082 0.000 0.760 374 L CB -0.434 41.600 42.059 -0.041 0.000 0.910 374 L HN 0.187 nan 8.230 nan 0.000 0.437 375 F N 1.224 121.124 119.950 -0.083 0.000 2.095 375 F HA -0.264 4.258 4.527 -0.007 0.000 0.298 375 F C 2.484 178.276 175.800 -0.012 0.000 1.104 375 F CA 1.782 59.772 58.000 -0.016 0.000 1.232 375 F CB -0.003 38.989 39.000 -0.013 0.000 0.987 375 F HN -0.136 nan 8.300 nan 0.000 0.475 376 K N 0.032 120.541 120.400 0.182 0.000 2.116 376 K HA -0.058 4.258 4.320 -0.007 0.000 0.203 376 K C 2.100 178.681 176.600 -0.032 0.000 1.052 376 K CA 1.237 57.593 56.287 0.116 0.000 0.952 376 K CB -0.297 32.353 32.500 0.250 0.000 0.729 376 K HN 0.320 nan 8.250 nan 0.000 0.446 377 L N 1.288 122.407 121.223 -0.174 0.000 2.042 377 L HA -0.214 4.122 4.340 -0.007 0.000 0.210 377 L C 2.532 179.226 176.870 -0.294 0.000 1.076 377 L CA 1.541 56.142 54.840 -0.398 0.000 0.749 377 L CB -0.555 41.112 42.059 -0.653 0.000 0.893 377 L HN 0.275 nan 8.230 nan 0.000 0.432 378 S N -0.511 115.126 115.700 -0.106 0.000 2.507 378 S HA -0.135 4.330 4.470 -0.007 0.000 0.235 378 S C 1.807 176.389 174.600 -0.030 0.000 0.988 378 S CA 0.654 58.863 58.200 0.016 0.000 0.944 378 S CB -0.199 63.008 63.200 0.012 0.000 0.762 378 S HN 0.435 nan 8.310 nan 0.000 0.526 379 R N -0.011 120.437 120.500 -0.087 0.000 2.437 379 R HA 0.341 4.677 4.340 -0.007 0.000 0.257 379 R C 1.273 177.568 176.300 -0.009 0.000 0.927 379 R CA 0.354 56.417 56.100 -0.061 0.000 1.078 379 R CB 0.341 30.570 30.300 -0.117 0.000 1.161 379 R HN 0.478 nan 8.270 nan 0.000 0.529 380 G N 1.929 110.716 108.800 -0.023 0.000 2.160 380 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.251 380 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.251 380 G C 0.447 175.351 174.900 0.007 0.000 1.008 380 G CA 0.005 45.100 45.100 -0.009 0.000 0.724 380 G HN 0.192 nan 8.290 nan 0.000 0.514 381 R N -0.971 119.546 120.500 0.029 0.000 2.629 381 R HA 0.186 4.522 4.340 -0.007 0.000 0.386 381 R C -0.228 176.140 176.300 0.114 0.000 1.071 381 R CA -0.591 55.547 56.100 0.064 0.000 1.104 381 R CB 0.271 30.621 30.300 0.083 0.000 1.370 381 R HN 0.433 nan 8.270 nan 0.000 0.574 382 Y N 1.235 121.504 120.300 -0.051 0.000 2.535 382 Y HA 0.474 5.020 4.550 -0.007 0.000 0.349 382 Y C 0.284 176.170 175.900 -0.024 0.000 0.992 382 Y CA -1.081 56.997 58.100 -0.037 0.000 1.248 382 Y CB 0.870 39.280 38.460 -0.082 0.000 1.124 382 Y HN 0.131 nan 8.280 nan 0.000 0.520 383 G N 7.718 116.366 108.800 -0.252 0.000 2.356 383 G HA2 0.467 4.423 3.960 -0.007 0.000 0.312 383 G HA3 0.467 4.423 3.960 -0.007 0.000 0.312 383 G C -1.067 173.688 174.900 -0.242 0.000 1.096 383 G CA -0.621 44.377 45.100 -0.170 0.000 0.950 383 G HN 0.656 nan 8.290 nan 0.000 0.428 384 L N 4.311 125.324 121.223 -0.350 0.000 2.334 384 L HA 0.454 4.790 4.340 -0.007 0.000 0.275 384 L C -1.752 174.761 176.870 -0.594 0.000 1.036 384 L CA -2.111 52.461 54.840 -0.448 0.000 0.807 384 L CB 2.703 44.497 42.059 -0.442 0.000 1.231 384 L HN 0.355 nan 8.230 nan 0.000 0.438 385 P HA 0.162 nan 4.420 nan 0.000 0.274 385 P C -0.917 176.031 177.300 -0.587 0.000 1.237 385 P CA -0.557 61.866 63.100 -1.129 0.000 0.793 385 P CB 0.868 31.882 31.700 -1.143 0.000 0.977 386 L N 1.566 122.531 121.223 -0.429 0.000 2.349 386 L HA 0.228 4.564 4.340 -0.007 0.000 0.275 386 L C 0.848 177.585 176.870 -0.221 0.000 1.115 386 L CA 0.681 55.343 54.840 -0.297 0.000 0.820 386 L CB 0.285 42.238 42.059 -0.178 0.000 1.135 386 L HN 0.399 nan 8.230 nan 0.000 0.445 387 S N 0.478 116.076 115.700 -0.169 0.000 2.454 387 S HA 0.496 4.961 4.470 -0.007 0.000 0.306 387 S C -0.141 174.420 174.600 -0.064 0.000 1.100 387 S CA -0.794 57.343 58.200 -0.106 0.000 1.087 387 S CB 1.495 64.643 63.200 -0.086 0.000 1.019 387 S HN 0.492 nan 8.310 nan 0.000 0.480 388 S N 2.521 118.191 115.700 -0.049 0.000 2.505 388 S HA 0.281 4.747 4.470 -0.007 0.000 0.276 388 S C 0.263 174.844 174.600 -0.032 0.000 1.274 388 S CA -0.781 57.401 58.200 -0.031 0.000 1.053 388 S CB -0.001 63.184 63.200 -0.024 0.000 0.919 388 S HN 0.645 nan 8.310 nan 0.000 0.490 389 R N 4.096 124.579 120.500 -0.030 0.000 2.532 389 R HA 0.455 4.791 4.340 -0.007 0.000 0.272 389 R C -1.991 174.274 176.300 -0.058 0.000 1.032 389 R CA -1.681 54.400 56.100 -0.032 0.000 1.089 389 R CB -0.220 30.069 30.300 -0.018 0.000 1.098 389 R HN 0.529 nan 8.270 nan 0.000 0.526 390 P HA 0.023 nan 4.420 nan 0.000 0.274 390 P C 0.962 178.167 177.300 -0.159 0.000 1.260 390 P CA -0.400 62.642 63.100 -0.096 0.000 0.793 390 P CB 0.573 32.234 31.700 -0.065 0.000 1.048 391 V N -0.432 119.340 119.914 -0.237 0.000 2.324 391 V HA -0.126 3.990 4.120 -0.007 0.000 0.250 391 V C 1.387 177.341 176.094 -0.234 0.000 1.060 391 V CA 1.741 63.821 62.300 -0.366 0.000 1.042 391 V CB -0.348 31.224 31.823 -0.417 0.000 0.650 391 V HN 0.473 nan 8.190 nan 0.000 0.450 392 V N -1.780 118.000 119.914 -0.224 0.000 3.077 392 V HA 0.482 4.597 4.120 -0.007 0.000 0.299 392 V C 0.019 176.005 176.094 -0.180 0.000 1.276 392 V CA -0.397 61.759 62.300 -0.240 0.000 0.993 392 V CB 2.316 33.867 31.823 -0.454 0.000 1.076 392 V HN 0.176 nan 8.190 nan 0.000 0.434 393 K N 2.564 122.936 120.400 -0.047 0.000 2.362 393 K HA 0.513 4.829 4.320 -0.007 0.000 0.203 393 K C 0.271 177.034 176.600 0.272 0.000 1.198 393 K CA 1.117 57.462 56.287 0.096 0.000 0.908 393 K CB 0.624 33.169 32.500 0.076 0.000 1.236 393 K HN 0.990 nan 8.250 nan 0.000 0.487 394 S N -0.653 115.191 115.700 0.240 0.000 2.579 394 S HA 0.652 5.118 4.470 -0.007 0.000 0.272 394 S C -0.825 173.956 174.600 0.301 0.000 1.141 394 S CA -1.012 57.398 58.200 0.350 0.000 0.843 394 S CB 1.469 64.786 63.200 0.196 0.000 1.122 394 S HN 0.018 nan 8.310 nan 0.000 0.468 395 M N 2.672 122.481 119.600 0.349 0.000 2.327 395 M HA 0.470 4.945 4.480 -0.007 0.000 0.298 395 M C -1.142 175.241 176.300 0.140 0.000 1.065 395 M CA -0.374 55.066 55.300 0.232 0.000 0.916 395 M CB 2.412 35.196 32.600 0.307 0.000 1.630 395 M HN 0.850 nan 8.290 nan 0.000 0.442 396 M N 2.043 121.688 119.600 0.075 0.000 2.465 396 M HA 0.542 5.018 4.480 -0.007 0.000 0.316 396 M C -1.335 174.923 176.300 -0.070 0.000 1.121 396 M CA -0.211 55.087 55.300 -0.002 0.000 0.934 396 M CB 2.136 34.735 32.600 -0.001 0.000 1.692 396 M HN 0.647 nan 8.290 nan 0.000 0.444 397 S N 3.715 119.283 115.700 -0.220 0.000 2.596 397 S HA 0.525 4.991 4.470 -0.007 0.000 0.318 397 S C -1.358 172.758 174.600 -0.806 0.000 1.097 397 S CA -0.670 57.277 58.200 -0.421 0.000 1.080 397 S CB 0.765 63.719 63.200 -0.410 0.000 0.991 397 S HN 0.849 nan 8.310 nan 0.000 0.471 398 N N 2.834 121.231 118.700 -0.505 0.000 2.296 398 N HA 0.575 5.311 4.740 -0.007 0.000 0.294 398 N C -1.486 173.922 175.510 -0.170 0.000 1.033 398 N CA -0.605 52.226 53.050 -0.364 0.000 0.839 398 N CB 1.230 39.632 38.487 -0.142 0.000 1.395 398 N HN 0.353 nan 8.380 nan 0.000 0.479 399 K N 2.318 122.665 120.400 -0.089 0.000 2.604 399 K HA 0.447 4.763 4.320 -0.007 0.000 0.247 399 K C -1.475 175.042 176.600 -0.138 0.000 0.956 399 K CA -0.618 55.619 56.287 -0.083 0.000 0.896 399 K CB 0.300 32.644 32.500 -0.259 0.000 1.131 399 K HN 0.544 nan 8.250 nan 0.000 0.440 400 N N 3.460 122.110 118.700 -0.085 0.000 2.497 400 N HA 0.222 4.958 4.740 -0.007 0.000 0.268 400 N C -0.837 174.557 175.510 -0.192 0.000 1.171 400 N CA 0.045 53.037 53.050 -0.098 0.000 0.948 400 N CB 0.451 38.924 38.487 -0.025 0.000 1.069 400 N HN 0.465 nan 8.380 nan 0.000 0.460 401 L N 2.773 123.881 121.223 -0.191 0.000 2.322 401 L HA 0.513 4.848 4.340 -0.007 0.000 0.281 401 L C 0.368 177.153 176.870 -0.142 0.000 1.014 401 L CA -0.878 53.835 54.840 -0.213 0.000 0.815 401 L CB 1.153 43.087 42.059 -0.208 0.000 1.247 401 L HN 0.229 nan 8.230 nan 0.000 0.421 402 R N 1.810 122.233 120.500 -0.129 0.000 2.604 402 R HA 0.683 5.019 4.340 -0.007 0.000 0.287 402 R C 0.526 176.798 176.300 -0.045 0.000 0.970 402 R CA 0.048 56.096 56.100 -0.086 0.000 0.946 402 R CB 1.471 31.707 30.300 -0.107 0.000 1.127 402 R HN 0.819 nan 8.270 nan 0.000 0.473 403 G N 1.383 110.165 108.800 -0.029 0.000 2.565 403 G HA2 -0.388 3.568 3.960 -0.007 0.000 0.295 403 G HA3 -0.388 3.568 3.960 -0.007 0.000 0.295 403 G C -0.132 174.766 174.900 -0.004 0.000 1.165 403 G CA 0.428 45.522 45.100 -0.011 0.000 0.977 403 G HN 0.401 nan 8.290 nan 0.000 0.546 404 K N 0.820 121.225 120.400 0.008 0.000 2.537 404 K HA 0.527 4.843 4.320 -0.007 0.000 0.206 404 K C 1.984 178.605 176.600 0.036 0.000 1.041 404 K CA 1.070 57.367 56.287 0.017 0.000 1.090 404 K CB 0.616 33.121 32.500 0.008 0.000 0.833 404 K HN 1.214 nan 8.250 nan 0.000 0.493 405 S N -0.889 114.849 115.700 0.063 0.000 2.547 405 S HA -0.040 4.426 4.470 -0.007 0.000 0.235 405 S C 1.081 175.830 174.600 0.248 0.000 0.980 405 S CA 0.272 58.562 58.200 0.150 0.000 0.941 405 S CB -0.449 62.879 63.200 0.213 0.000 0.763 405 S HN 0.479 nan 8.310 nan 0.000 0.532 406 C N 2.154 121.545 119.300 0.151 0.000 3.328 406 C HA 0.556 5.011 4.460 -0.007 0.000 0.230 406 C C 0.493 175.528 174.990 0.076 0.000 1.232 406 C CA -0.801 58.311 59.018 0.157 0.000 1.431 406 C CB -0.764 27.082 27.740 0.177 0.000 1.818 406 C HN 0.478 nan 8.230 nan 0.000 0.484 407 N N 1.669 120.338 118.700 -0.051 0.000 2.203 407 N HA 0.231 4.967 4.740 -0.007 0.000 0.207 407 N C 0.133 175.311 175.510 -0.553 0.000 1.130 407 N CA 0.653 53.617 53.050 -0.143 0.000 0.861 407 N CB 0.549 38.995 38.487 -0.069 0.000 1.005 407 N HN 0.844 nan 8.380 nan 0.000 0.507 408 S N -1.913 113.307 115.700 -0.801 0.000 2.636 408 S HA 0.205 4.670 4.470 -0.007 0.000 0.266 408 S C 0.505 174.748 174.600 -0.596 0.000 1.147 408 S CA -0.720 56.870 58.200 -1.016 0.000 0.815 408 S CB 0.002 62.943 63.200 -0.432 0.000 1.119 408 S HN -0.128 nan 8.310 nan 0.000 0.470 409 I N 1.498 121.895 120.570 -0.289 0.000 2.361 409 I HA -0.042 4.124 4.170 -0.007 0.000 0.251 409 I C 2.097 178.192 176.117 -0.038 0.000 1.133 409 I CA 1.461 62.759 61.300 -0.004 0.000 1.413 409 I CB -0.406 37.628 38.000 0.055 0.000 1.073 409 I HN 0.600 nan 8.210 nan 0.000 0.424 410 V N 0.711 120.569 119.914 -0.094 0.000 2.287 410 V HA -0.302 3.814 4.120 -0.007 0.000 0.248 410 V C 2.160 178.196 176.094 -0.096 0.000 1.053 410 V CA 2.212 64.459 62.300 -0.089 0.000 1.027 410 V CB -0.896 30.868 31.823 -0.099 0.000 0.646 410 V HN 0.405 nan 8.190 nan 0.000 0.447 411 D N -0.660 119.682 120.400 -0.098 0.000 2.144 411 D HA -0.136 4.500 4.640 -0.007 0.000 0.200 411 D C 2.203 178.531 176.300 0.047 0.000 0.978 411 D CA 1.538 55.501 54.000 -0.062 0.000 0.833 411 D CB -0.442 40.356 40.800 -0.004 0.000 0.961 411 D HN 0.451 nan 8.370 nan 0.000 0.470 412 C N 0.762 120.117 119.300 0.091 0.000 2.398 412 C HA -0.129 4.326 4.460 -0.007 0.000 0.276 412 C C 2.871 177.896 174.990 0.058 0.000 1.222 412 C CA 0.260 59.368 59.018 0.150 0.000 1.746 412 C CB -0.996 26.848 27.740 0.173 0.000 2.039 412 C HN 0.346 nan 8.230 nan 0.000 0.470 413 I N 0.368 120.935 120.570 -0.005 0.000 2.315 413 I HA -0.163 4.003 4.170 -0.007 0.000 0.248 413 I C 2.677 178.719 176.117 -0.124 0.000 1.117 413 I CA 1.472 62.742 61.300 -0.051 0.000 1.404 413 I CB -0.488 37.483 38.000 -0.048 0.000 1.071 413 I HN 0.339 nan 8.210 nan 0.000 0.419 414 S N 0.224 115.817 115.700 -0.178 0.000 2.370 414 S HA -0.222 4.244 4.470 -0.007 0.000 0.226 414 S C 1.808 176.154 174.600 -0.422 0.000 1.033 414 S CA 1.483 59.496 58.200 -0.313 0.000 1.011 414 S CB -0.349 62.610 63.200 -0.401 0.000 0.852 414 S HN 0.489 nan 8.310 nan 0.000 0.457 415 W N 1.375 122.483 121.300 -0.320 0.000 2.418 415 W HA 0.158 4.816 4.660 -0.004 0.000 0.292 415 W C 2.131 178.041 176.519 -1.014 0.000 1.213 415 W CA 0.160 57.144 57.345 -0.602 0.000 1.283 415 W CB -0.341 28.781 29.460 -0.562 0.000 1.119 415 W HN 0.259 nan 8.180 nan 0.000 0.542 416 L N 0.266 121.227 121.223 -0.436 0.000 2.079 416 L HA -0.246 4.090 4.340 -0.007 0.000 0.210 416 L C 2.131 178.895 176.870 -0.178 0.000 1.081 416 L CA 1.453 56.114 54.840 -0.298 0.000 0.752 416 L CB -0.861 41.161 42.059 -0.063 0.000 0.896 416 L HN 0.104 nan 8.230 nan 0.000 0.433 417 E N -0.380 119.716 120.200 -0.174 0.000 2.153 417 E HA -0.171 4.175 4.350 -0.007 0.000 0.194 417 E C 2.273 178.820 176.600 -0.088 0.000 0.988 417 E CA 1.116 57.452 56.400 -0.106 0.000 0.811 417 E CB 0.001 29.634 29.700 -0.112 0.000 0.746 417 E HN 0.305 nan 8.360 nan 0.000 0.466 418 V N 0.962 120.781 119.914 -0.158 0.000 2.307 418 V HA -0.236 3.880 4.120 -0.007 0.000 0.245 418 V C 1.987 178.057 176.094 -0.040 0.000 1.045 418 V CA 1.519 63.748 62.300 -0.117 0.000 1.024 418 V CB -0.536 31.254 31.823 -0.055 0.000 0.651 418 V HN 0.186 nan 8.190 nan 0.000 0.449 419 F N -0.027 119.888 119.950 -0.058 0.000 2.126 419 F HA -0.193 4.330 4.527 -0.007 0.000 0.299 419 F C 2.634 178.413 175.800 -0.035 0.000 1.096 419 F CA 0.987 58.953 58.000 -0.057 0.000 1.255 419 F CB -1.871 37.142 39.000 0.021 0.000 0.997 419 F HN 0.189 nan 8.300 nan 0.000 0.479 420 C N -0.006 119.399 119.300 0.176 0.000 2.446 420 C HA -0.020 4.436 4.460 -0.007 0.000 0.277 420 C C 3.137 178.197 174.990 0.116 0.000 1.275 420 C CA 0.827 59.921 59.018 0.125 0.000 1.727 420 C CB -1.515 26.272 27.740 0.078 0.000 2.010 420 C HN 0.506 nan 8.230 nan 0.000 0.486 421 A N 0.452 123.328 122.820 0.093 0.000 1.877 421 A HA -0.245 4.071 4.320 -0.007 0.000 0.216 421 A C 2.102 179.801 177.584 0.192 0.000 1.186 421 A CA 2.025 54.145 52.037 0.138 0.000 0.620 421 A CB -0.703 18.388 19.000 0.151 0.000 0.822 421 A HN 0.719 nan 8.150 nan 0.000 0.443 422 E N -0.095 120.157 120.200 0.087 0.000 2.031 422 E HA -0.183 4.163 4.350 -0.007 0.000 0.193 422 E C 1.950 178.687 176.600 0.229 0.000 0.994 422 E CA 1.333 57.838 56.400 0.176 0.000 0.800 422 E CB -0.272 29.332 29.700 -0.160 0.000 0.752 422 E HN 0.594 nan 8.360 nan 0.000 0.447 423 L N 0.442 121.766 121.223 0.168 0.000 2.046 423 L HA -0.175 4.161 4.340 -0.007 0.000 0.208 423 L C 2.698 179.695 176.870 0.212 0.000 1.077 423 L CA 1.633 56.586 54.840 0.188 0.000 0.747 423 L CB -0.540 41.620 42.059 0.169 0.000 0.896 423 L HN 0.233 nan 8.230 nan 0.000 0.432 424 T N -1.492 113.180 114.554 0.196 0.000 2.777 424 T HA -0.198 4.148 4.350 -0.007 0.000 0.266 424 T C 2.157 176.973 174.700 0.194 0.000 1.040 424 T CA 1.636 63.850 62.100 0.191 0.000 1.141 424 T CB -0.147 68.819 68.868 0.162 0.000 0.868 424 T HN 0.315 nan 8.240 nan 0.000 0.444 425 S N 0.798 116.630 115.700 0.220 0.000 2.368 425 S HA -0.107 4.358 4.470 -0.007 0.000 0.225 425 S C 2.178 176.913 174.600 0.226 0.000 1.030 425 S CA 1.019 59.355 58.200 0.227 0.000 0.999 425 S CB -0.164 63.218 63.200 0.303 0.000 0.844 425 S HN 0.415 nan 8.310 nan 0.000 0.459 426 R N 0.140 120.785 120.500 0.242 0.000 2.081 426 R HA 0.050 4.386 4.340 -0.007 0.000 0.235 426 R C 2.300 178.702 176.300 0.170 0.000 1.131 426 R CA 1.728 57.951 56.100 0.205 0.000 0.960 426 R CB -0.470 29.946 30.300 0.193 0.000 0.856 426 R HN 0.474 nan 8.270 nan 0.000 0.436 427 I N 0.914 121.597 120.570 0.190 0.000 2.226 427 I HA -0.297 3.869 4.170 -0.007 0.000 0.245 427 I C 2.414 178.623 176.117 0.154 0.000 1.100 427 I CA 1.420 62.830 61.300 0.184 0.000 1.374 427 I CB -0.275 37.877 38.000 0.254 0.000 1.057 427 I HN 0.224 nan 8.210 nan 0.000 0.413 428 Q N 0.471 120.361 119.800 0.150 0.000 2.096 428 Q HA -0.238 4.098 4.340 -0.007 0.000 0.204 428 Q C 1.820 177.878 176.000 0.097 0.000 0.982 428 Q CA 1.669 57.544 55.803 0.120 0.000 0.850 428 Q CB -0.177 28.625 28.738 0.106 0.000 0.901 428 Q HN 0.486 nan 8.270 nan 0.000 0.422 429 D N 0.679 121.140 120.400 0.103 0.000 2.117 429 D HA -0.138 4.498 4.640 -0.007 0.000 0.197 429 D C 1.963 178.294 176.300 0.051 0.000 0.987 429 D CA 0.958 55.004 54.000 0.076 0.000 0.829 429 D CB -0.211 40.651 40.800 0.102 0.000 0.961 429 D HN 0.203 nan 8.370 nan 0.000 0.460 430 L N 0.798 122.077 121.223 0.093 0.000 2.046 430 L HA -0.157 4.179 4.340 -0.007 0.000 0.208 430 L C 2.377 179.337 176.870 0.150 0.000 1.077 430 L CA 1.156 56.084 54.840 0.146 0.000 0.747 430 L CB -0.409 41.745 42.059 0.158 0.000 0.896 430 L HN 0.044 nan 8.230 nan 0.000 0.432 431 E N -0.199 120.070 120.200 0.116 0.000 2.058 431 E HA -0.319 4.026 4.350 -0.007 0.000 0.194 431 E C 2.158 178.804 176.600 0.077 0.000 0.997 431 E CA 1.565 58.031 56.400 0.109 0.000 0.801 431 E CB -0.094 29.672 29.700 0.109 0.000 0.746 431 E HN 0.495 nan 8.360 nan 0.000 0.450 432 Q N 0.904 120.731 119.800 0.044 0.000 2.079 432 Q HA -0.210 4.126 4.340 -0.007 0.000 0.200 432 Q C 2.078 178.054 176.000 -0.040 0.000 0.974 432 Q CA 1.455 57.264 55.803 0.010 0.000 0.840 432 Q CB 0.057 28.797 28.738 0.004 0.000 0.898 432 Q HN 0.209 nan 8.270 nan 0.000 0.430 433 E N -0.912 119.219 120.200 -0.115 0.000 2.072 433 E HA -0.176 4.170 4.350 -0.007 0.000 0.191 433 E C 0.712 177.101 176.600 -0.352 0.000 0.985 433 E CA 1.129 57.344 56.400 -0.309 0.000 0.801 433 E CB 0.080 29.465 29.700 -0.525 0.000 0.750 433 E HN 0.548 nan 8.360 nan 0.000 0.452 434 Y N -0.682 119.633 120.300 0.026 0.000 2.481 434 Y HA 0.199 4.745 4.550 -0.006 0.000 0.247 434 Y C 0.232 176.146 175.900 0.024 0.000 1.151 434 Y CA -0.258 57.855 58.100 0.023 0.000 1.238 434 Y CB 0.653 39.122 38.460 0.016 0.000 1.179 434 Y HN -0.015 nan 8.280 nan 0.000 0.524 435 N N 1.738 120.518 118.700 0.132 0.000 2.708 435 N HA -0.190 4.546 4.740 -0.007 0.000 0.255 435 N C -1.422 174.148 175.510 0.100 0.000 1.046 435 N CA 0.534 53.641 53.050 0.096 0.000 0.715 435 N CB -0.603 37.930 38.487 0.077 0.000 0.895 435 N HN 0.130 nan 8.380 nan 0.000 0.545 436 K N 0.476 120.941 120.400 0.107 0.000 2.444 436 K HA 0.536 4.852 4.320 -0.007 0.000 0.252 436 K C 0.159 176.811 176.600 0.087 0.000 0.993 436 K CA -0.708 55.632 56.287 0.088 0.000 0.847 436 K CB 1.328 33.879 32.500 0.085 0.000 1.340 436 K HN 0.193 nan 8.250 nan 0.000 0.446 437 I N 1.457 122.071 120.570 0.072 0.000 2.336 437 I HA 0.282 4.448 4.170 -0.007 0.000 0.292 437 I C -0.356 175.791 176.117 0.050 0.000 0.991 437 I CA -1.142 60.206 61.300 0.078 0.000 1.227 437 I CB 1.494 39.537 38.000 0.071 0.000 1.366 437 I HN -0.027 nan 8.210 nan 0.000 0.466 438 V N 7.807 127.768 119.914 0.079 0.000 2.407 438 V HA 0.454 4.570 4.120 -0.007 0.000 0.291 438 V C -0.099 176.081 176.094 0.144 0.000 1.018 438 V CA -0.369 61.993 62.300 0.103 0.000 0.842 438 V CB 1.799 33.674 31.823 0.087 0.000 0.996 438 V HN 0.502 nan 8.190 nan 0.000 0.426 439 I N 6.999 127.630 120.570 0.102 0.000 2.420 439 I HA 0.372 4.538 4.170 -0.007 0.000 0.282 439 I C -2.593 173.522 176.117 -0.002 0.000 1.019 439 I CA -2.066 59.152 61.300 -0.137 0.000 1.130 439 I CB 2.417 40.105 38.000 -0.519 0.000 1.262 439 I HN 0.384 nan 8.210 nan 0.000 0.454 440 P HA 0.174 nan 4.420 nan 0.000 0.267 440 P C -0.000 177.195 177.300 -0.174 0.000 1.205 440 P CA -0.082 62.811 63.100 -0.344 0.000 0.765 440 P CB 1.052 32.617 31.700 -0.225 0.000 0.828 441 R N 0.749 121.127 120.500 -0.203 0.000 2.310 441 R HA 0.265 4.601 4.340 -0.007 0.000 0.199 441 R C 0.038 176.305 176.300 -0.055 0.000 0.891 441 R CA 0.972 57.022 56.100 -0.083 0.000 1.060 441 R CB 0.346 30.614 30.300 -0.053 0.000 1.188 441 R HN 0.399 nan 8.270 nan 0.000 0.607 442 T N -0.236 114.263 114.554 -0.090 0.000 2.916 442 T HA 0.591 4.937 4.350 -0.007 0.000 0.298 442 T C -1.421 173.258 174.700 -0.036 0.000 1.031 442 T CA -0.549 61.537 62.100 -0.023 0.000 0.993 442 T CB 2.551 71.420 68.868 0.002 0.000 1.045 442 T HN -0.246 nan 8.240 nan 0.000 0.454 443 V N 2.028 121.972 119.914 0.051 0.000 2.735 443 V HA 0.791 4.907 4.120 -0.007 0.000 0.310 443 V C -0.390 175.834 176.094 0.218 0.000 1.061 443 V CA -0.690 61.658 62.300 0.081 0.000 0.913 443 V CB 2.202 34.043 31.823 0.031 0.000 1.005 443 V HN 0.894 nan 8.190 nan 0.000 0.428 444 S N 5.028 120.833 115.700 0.175 0.000 2.561 444 S HA 0.691 5.157 4.470 -0.007 0.000 0.303 444 S C -1.019 173.703 174.600 0.203 0.000 1.110 444 S CA -0.615 57.700 58.200 0.191 0.000 1.034 444 S CB 0.800 64.058 63.200 0.097 0.000 1.010 444 S HN 0.476 nan 8.310 nan 0.000 0.482 445 I N 3.682 124.416 120.570 0.273 0.000 2.359 445 I HA 0.459 4.624 4.170 -0.007 0.000 0.294 445 I C 0.292 176.499 176.117 0.149 0.000 0.987 445 I CA -0.297 61.145 61.300 0.237 0.000 1.225 445 I CB 1.398 39.600 38.000 0.336 0.000 1.366 445 I HN 0.635 nan 8.210 nan 0.000 0.466 446 S N 7.106 122.878 115.700 0.120 0.000 2.538 446 S HA 0.866 5.332 4.470 -0.007 0.000 0.288 446 S C -0.916 173.734 174.600 0.084 0.000 1.108 446 S CA -0.505 57.748 58.200 0.088 0.000 0.971 446 S CB 1.282 64.516 63.200 0.056 0.000 1.041 446 S HN 0.450 nan 8.310 nan 0.000 0.483 447 L N 1.623 122.894 121.223 0.080 0.000 2.479 447 L HA 0.831 5.167 4.340 -0.007 0.000 0.255 447 L C -1.309 175.568 176.870 0.011 0.000 1.026 447 L CA -0.810 54.047 54.840 0.030 0.000 0.842 447 L CB 1.591 43.649 42.059 -0.001 0.000 1.444 447 L HN 0.485 nan 8.230 nan 0.000 0.409 448 K N 0.227 120.588 120.400 -0.065 0.000 2.378 448 K HA 0.683 4.999 4.320 -0.007 0.000 0.252 448 K C -0.406 176.050 176.600 -0.241 0.000 0.931 448 K CA -0.477 55.757 56.287 -0.090 0.000 0.794 448 K CB 2.189 34.653 32.500 -0.060 0.000 1.181 448 K HN 0.950 nan 8.250 nan 0.000 0.425 449 T N -1.558 112.850 114.554 -0.244 0.000 2.732 449 T HA 0.073 4.419 4.350 -0.007 0.000 0.287 449 T C 1.247 175.735 174.700 -0.355 0.000 0.993 449 T CA -0.370 61.514 62.100 -0.360 0.000 0.966 449 T CB 0.677 69.408 68.868 -0.228 0.000 1.047 449 T HN 0.728 nan 8.240 nan 0.000 0.527 450 K N 0.044 120.278 120.400 -0.276 0.000 2.209 450 K HA -0.107 4.209 4.320 -0.007 0.000 0.204 450 K C 1.805 178.283 176.600 -0.203 0.000 1.048 450 K CA 1.679 57.820 56.287 -0.242 0.000 0.940 450 K CB -0.396 32.044 32.500 -0.100 0.000 0.729 450 K HN 0.576 nan 8.250 nan 0.000 0.451 451 S N -1.068 114.580 115.700 -0.087 0.000 2.597 451 S HA 0.073 4.539 4.470 -0.007 0.000 0.224 451 S C -0.227 174.489 174.600 0.194 0.000 0.955 451 S CA -0.484 57.766 58.200 0.084 0.000 0.933 451 S CB -0.668 62.579 63.200 0.079 0.000 0.788 451 S HN 0.476 nan 8.310 nan 0.000 0.488 452 Y N 0.014 120.309 120.300 -0.009 0.000 4.798 452 Y HA -0.227 4.319 4.550 -0.007 0.000 0.237 452 Y C 0.468 176.368 175.900 -0.000 0.000 1.017 452 Y CA 0.800 58.895 58.100 -0.010 0.000 2.010 452 Y CB -2.125 36.329 38.460 -0.010 0.000 1.582 452 Y HN 0.567 nan 8.280 nan 0.000 0.621 453 E N 0.959 121.217 120.200 0.097 0.000 2.344 453 E HA 0.377 4.723 4.350 -0.007 0.000 0.270 453 E C -0.287 176.361 176.600 0.080 0.000 1.021 453 E CA -0.226 56.217 56.400 0.072 0.000 0.887 453 E CB 0.773 30.525 29.700 0.086 0.000 0.997 453 E HN 0.085 nan 8.360 nan 0.000 0.429 454 V N 5.444 125.359 119.914 0.003 0.000 2.498 454 V HA 0.140 4.256 4.120 -0.007 0.000 0.279 454 V C -0.814 175.244 176.094 -0.061 0.000 1.048 454 V CA -0.071 62.241 62.300 0.020 0.000 0.967 454 V CB 0.357 32.177 31.823 -0.006 0.000 0.988 454 V HN 0.550 nan 8.190 nan 0.000 0.473 455 Y N 4.437 124.730 120.300 -0.012 0.000 2.391 455 Y HA 0.703 5.250 4.550 -0.007 0.000 0.341 455 Y C 0.351 176.254 175.900 0.004 0.000 0.965 455 Y CA -0.777 57.329 58.100 0.011 0.000 1.067 455 Y CB 1.886 40.380 38.460 0.057 0.000 1.199 455 Y HN 0.522 nan 8.280 nan 0.000 0.450 456 R N 1.890 122.455 120.500 0.108 0.000 2.795 456 R HA 0.767 5.103 4.340 -0.007 0.000 0.275 456 R C -1.448 174.834 176.300 -0.030 0.000 0.981 456 R CA -1.448 54.677 56.100 0.043 0.000 0.917 456 R CB 2.487 32.789 30.300 0.003 0.000 1.202 456 R HN 0.412 nan 8.270 nan 0.000 0.469 457 K N 0.737 121.071 120.400 -0.109 0.000 2.550 457 K HA 0.353 4.669 4.320 -0.007 0.000 0.252 457 K C -1.658 174.691 176.600 -0.418 0.000 0.943 457 K CA -0.393 55.665 56.287 -0.382 0.000 0.806 457 K CB 1.857 33.973 32.500 -0.640 0.000 1.289 457 K HN 0.723 nan 8.250 nan 0.000 0.435 458 S N 1.298 116.787 115.700 -0.352 0.000 2.599 458 S HA 0.997 5.462 4.470 -0.007 0.000 0.294 458 S C -0.176 174.430 174.600 0.010 0.000 1.094 458 S CA -0.332 57.838 58.200 -0.049 0.000 0.931 458 S CB 1.918 65.135 63.200 0.030 0.000 1.093 458 S HN 1.012 nan 8.310 nan 0.000 0.488 459 G N 0.220 109.216 108.800 0.328 0.000 2.342 459 G HA2 0.597 4.553 3.960 -0.007 0.000 0.297 459 G HA3 0.597 4.553 3.960 -0.007 0.000 0.297 459 G C -3.634 171.407 174.900 0.235 0.000 1.313 459 G CA -0.877 44.403 45.100 0.301 0.000 0.830 459 G HN 0.649 nan 8.290 nan 0.000 0.506 460 P HA 0.441 nan 4.420 nan 0.000 0.272 460 P C -0.448 176.879 177.300 0.045 0.000 1.223 460 P CA -0.349 62.799 63.100 0.080 0.000 0.784 460 P CB 1.742 33.481 31.700 0.064 0.000 0.923 461 V N 1.471 121.396 119.914 0.017 0.000 2.555 461 V HA 0.693 4.809 4.120 -0.007 0.000 0.302 461 V C -0.228 175.892 176.094 0.044 0.000 1.038 461 V CA -0.934 61.367 62.300 0.002 0.000 0.887 461 V CB 1.416 33.229 31.823 -0.017 0.000 0.991 461 V HN 0.781 nan 8.190 nan 0.000 0.434 462 A N 5.435 128.287 122.820 0.054 0.000 2.332 462 A HA 0.643 4.959 4.320 -0.007 0.000 0.258 462 A C -1.167 176.512 177.584 0.158 0.000 1.087 462 A CA -0.199 51.889 52.037 0.085 0.000 0.802 462 A CB 0.471 19.500 19.000 0.049 0.000 1.042 462 A HN 1.179 nan 8.150 nan 0.000 0.489 463 Y N 0.149 120.462 120.300 0.021 0.000 2.376 463 Y HA 0.485 5.031 4.550 -0.007 0.000 0.340 463 Y C 0.191 176.106 175.900 0.026 0.000 0.965 463 Y CA -0.666 57.458 58.100 0.039 0.000 1.078 463 Y CB 1.982 40.469 38.460 0.045 0.000 1.193 463 Y HN 0.367 nan 8.280 nan 0.000 0.452 464 K N 3.410 123.480 120.400 -0.550 0.000 2.734 464 K HA 0.555 4.871 4.320 -0.007 0.000 0.200 464 K C -0.047 176.251 176.600 -0.502 0.000 1.120 464 K CA -0.108 55.884 56.287 -0.491 0.000 1.067 464 K CB 0.403 32.676 32.500 -0.378 0.000 0.771 464 K HN 1.442 nan 8.250 nan 0.000 0.481 465 G N 0.674 108.806 108.800 -1.112 0.000 2.746 465 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.685 465 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.685 465 G C 0.279 175.141 174.900 -0.063 0.000 1.350 465 G CA -0.318 44.508 45.100 -0.458 0.000 0.837 465 G HN 0.240 nan 8.290 nan 0.000 0.564 466 I N 0.699 121.331 120.570 0.105 0.000 2.394 466 I HA -0.054 4.111 4.170 -0.007 0.000 0.251 466 I C 2.216 178.368 176.117 0.059 0.000 1.136 466 I CA 1.893 63.278 61.300 0.141 0.000 1.425 466 I CB -0.254 37.835 38.000 0.148 0.000 1.079 466 I HN 0.533 nan 8.210 nan 0.000 0.425 467 N N -0.162 118.527 118.700 -0.019 0.000 2.453 467 N HA -0.098 4.638 4.740 -0.007 0.000 0.183 467 N C 0.969 176.207 175.510 -0.454 0.000 1.041 467 N CA 1.110 54.016 53.050 -0.240 0.000 0.900 467 N CB -0.192 38.073 38.487 -0.371 0.000 0.961 467 N HN 0.390 nan 8.380 nan 0.000 0.443 468 F N -0.414 119.517 119.950 -0.032 0.000 2.688 468 F HA 0.253 4.777 4.527 -0.005 0.000 0.310 468 F C 2.023 177.848 175.800 0.040 0.000 1.098 468 F CA -0.440 57.544 58.000 -0.027 0.000 1.228 468 F CB 0.319 39.261 39.000 -0.098 0.000 1.042 468 F HN -0.164 nan 8.300 nan 0.000 0.557 469 Q N 0.501 120.408 119.800 0.178 0.000 2.079 469 Q HA -0.148 4.188 4.340 -0.007 0.000 0.200 469 Q C 2.449 178.552 176.000 0.172 0.000 0.974 469 Q CA 2.159 58.074 55.803 0.187 0.000 0.840 469 Q CB -0.412 28.448 28.738 0.203 0.000 0.898 469 Q HN 0.199 nan 8.270 nan 0.000 0.430 470 S N -1.163 114.628 115.700 0.151 0.000 2.368 470 S HA -0.228 4.238 4.470 -0.007 0.000 0.225 470 S C 1.821 176.499 174.600 0.130 0.000 1.030 470 S CA 1.515 59.793 58.200 0.130 0.000 0.999 470 S CB -0.500 62.767 63.200 0.111 0.000 0.844 470 S HN 0.717 nan 8.310 nan 0.000 0.459 471 H N 0.944 120.057 119.070 0.072 0.000 2.319 471 H HA -0.029 4.522 4.556 -0.008 0.000 0.299 471 H C 2.203 177.565 175.328 0.057 0.000 1.092 471 H CA 2.145 58.235 56.048 0.070 0.000 1.302 471 H CB -0.038 29.793 29.762 0.115 0.000 1.373 471 H HN 0.303 nan 8.280 nan 0.000 0.497 472 E N 0.322 120.654 120.200 0.220 0.000 2.110 472 E HA -0.134 4.212 4.350 -0.007 0.000 0.193 472 E C 2.546 179.166 176.600 0.033 0.000 0.988 472 E CA 0.776 57.252 56.400 0.126 0.000 0.804 472 E CB -0.221 29.561 29.700 0.136 0.000 0.745 472 E HN 0.544 nan 8.360 nan 0.000 0.458 473 L N 0.126 121.375 121.223 0.043 0.000 2.056 473 L HA -0.168 4.168 4.340 -0.007 0.000 0.207 473 L C 2.507 179.351 176.870 -0.043 0.000 1.078 473 L CA 0.517 55.361 54.840 0.005 0.000 0.749 473 L CB -0.369 41.721 42.059 0.052 0.000 0.901 473 L HN 0.144 nan 8.230 nan 0.000 0.433 474 L N -0.001 121.192 121.223 -0.050 0.000 2.046 474 L HA -0.202 4.134 4.340 -0.007 0.000 0.208 474 L C 2.511 179.300 176.870 -0.135 0.000 1.077 474 L CA 1.758 56.545 54.840 -0.088 0.000 0.747 474 L CB -0.554 41.436 42.059 -0.115 0.000 0.896 474 L HN 0.094 nan 8.230 nan 0.000 0.432 475 K N -1.132 119.167 120.400 -0.169 0.000 2.044 475 K HA -0.180 4.136 4.320 -0.007 0.000 0.210 475 K C 1.925 178.422 176.600 -0.172 0.000 1.049 475 K CA 1.905 58.098 56.287 -0.157 0.000 0.927 475 K CB -0.452 31.981 32.500 -0.111 0.000 0.713 475 K HN 0.277 nan 8.250 nan 0.000 0.443 476 V N 0.476 120.251 119.914 -0.232 0.000 2.379 476 V HA -0.137 3.978 4.120 -0.007 0.000 0.245 476 V C 2.400 178.156 176.094 -0.563 0.000 1.044 476 V CA 2.059 64.075 62.300 -0.473 0.000 1.036 476 V CB -0.833 30.673 31.823 -0.529 0.000 0.664 476 V HN 0.493 nan 8.190 nan 0.000 0.453 477 G N 0.099 108.727 108.800 -0.286 0.000 2.446 477 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.217 477 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.217 477 G C 1.593 176.478 174.900 -0.024 0.000 1.168 477 G CA 1.140 46.175 45.100 -0.107 0.000 0.771 477 G HN 0.475 nan 8.290 nan 0.000 0.551 478 I N 0.295 120.834 120.570 -0.051 0.000 2.179 478 I HA -0.149 4.016 4.170 -0.007 0.000 0.242 478 I C 2.743 178.877 176.117 0.029 0.000 1.088 478 I CA 1.335 62.632 61.300 -0.006 0.000 1.357 478 I CB -0.211 37.766 38.000 -0.038 0.000 1.051 478 I HN 0.135 nan 8.210 nan 0.000 0.409 479 K N 0.904 121.297 120.400 -0.012 0.000 2.020 479 K HA -0.226 4.090 4.320 -0.007 0.000 0.212 479 K C 2.230 178.980 176.600 0.250 0.000 1.050 479 K CA 1.914 58.242 56.287 0.068 0.000 0.929 479 K CB -0.140 32.363 32.500 0.004 0.000 0.714 479 K HN 0.108 nan 8.250 nan 0.000 0.443 480 F N 0.761 120.739 119.950 0.046 0.000 2.146 480 F HA -0.147 4.376 4.527 -0.006 0.000 0.298 480 F C 2.421 178.263 175.800 0.070 0.000 1.096 480 F CA 1.076 59.111 58.000 0.058 0.000 1.275 480 F CB -1.316 37.724 39.000 0.066 0.000 1.008 480 F HN -0.030 nan 8.300 nan 0.000 0.480 481 V N -1.560 118.512 119.914 0.264 0.000 2.515 481 V HA -0.182 3.934 4.120 -0.007 0.000 0.250 481 V C 2.170 178.356 176.094 0.154 0.000 1.058 481 V CA 2.079 64.500 62.300 0.200 0.000 1.064 481 V CB -1.798 30.134 31.823 0.182 0.000 0.675 481 V HN 0.412 nan 8.190 nan 0.000 0.461 482 T N -2.294 112.335 114.554 0.126 0.000 2.857 482 T HA -0.154 4.192 4.350 -0.007 0.000 0.266 482 T C 1.593 176.326 174.700 0.055 0.000 1.048 482 T CA 1.396 63.544 62.100 0.080 0.000 1.139 482 T CB -0.613 68.292 68.868 0.061 0.000 0.874 482 T HN 0.450 nan 8.240 nan 0.000 0.455 483 D N 1.723 122.177 120.400 0.090 0.000 2.117 483 D HA 0.006 4.642 4.640 -0.007 0.000 0.197 483 D C 2.103 178.419 176.300 0.025 0.000 0.987 483 D CA 0.849 54.886 54.000 0.063 0.000 0.829 483 D CB -0.385 40.471 40.800 0.094 0.000 0.961 483 D HN 0.375 nan 8.370 nan 0.000 0.460 484 L N 0.544 121.797 121.223 0.050 0.000 2.156 484 L HA -0.116 4.220 4.340 -0.007 0.000 0.208 484 L C 2.161 178.906 176.870 -0.208 0.000 1.095 484 L CA 0.753 55.606 54.840 0.022 0.000 0.770 484 L CB -0.301 41.830 42.059 0.120 0.000 0.914 484 L HN -0.052 nan 8.230 nan 0.000 0.439 485 D N 0.973 121.252 120.400 -0.203 0.000 2.123 485 D HA -0.197 4.439 4.640 -0.007 0.000 0.196 485 D C 2.186 178.215 176.300 -0.453 0.000 0.992 485 D CA 1.444 55.151 54.000 -0.488 0.000 0.833 485 D CB 0.071 40.794 40.800 -0.128 0.000 0.954 485 D HN 0.299 nan 8.370 nan 0.000 0.455 486 I N 0.195 120.638 120.570 -0.212 0.000 2.202 486 I HA -0.255 3.911 4.170 -0.007 0.000 0.242 486 I C 2.580 178.610 176.117 -0.144 0.000 1.091 486 I CA 0.867 62.081 61.300 -0.143 0.000 1.368 486 I CB -0.175 37.788 38.000 -0.060 0.000 1.058 486 I HN -0.101 nan 8.210 nan 0.000 0.410 487 K N 0.508 120.848 120.400 -0.101 0.000 2.211 487 K HA -0.085 4.231 4.320 -0.007 0.000 0.204 487 K C 1.799 178.406 176.600 0.012 0.000 1.047 487 K CA 1.052 57.346 56.287 0.013 0.000 0.935 487 K CB -1.100 31.489 32.500 0.148 0.000 0.728 487 K HN 0.692 nan 8.250 nan 0.000 0.452 488 G N 1.231 109.841 108.800 -0.316 0.000 3.141 488 G HA2 -0.070 3.886 3.960 -0.007 0.000 0.218 488 G HA3 -0.070 3.886 3.960 -0.007 0.000 0.218 488 G C 0.315 175.027 174.900 -0.313 0.000 1.170 488 G CA -0.184 44.680 45.100 -0.394 0.000 0.769 488 G HN 0.470 nan 8.290 nan 0.000 0.546 489 K N 0.376 120.634 120.400 -0.236 0.000 2.448 489 K HA 0.135 4.451 4.320 -0.007 0.000 0.278 489 K C 0.705 177.267 176.600 -0.064 0.000 1.009 489 K CA -0.003 56.196 56.287 -0.147 0.000 0.995 489 K CB 0.269 32.706 32.500 -0.104 0.000 0.917 489 K HN 0.235 nan 8.250 nan 0.000 0.481 490 N N -0.434 118.243 118.700 -0.040 0.000 2.800 490 N HA -0.162 4.574 4.740 -0.007 0.000 0.250 490 N C -0.881 174.637 175.510 0.014 0.000 1.078 490 N CA 1.648 54.694 53.050 -0.006 0.000 0.804 490 N CB -1.120 37.366 38.487 -0.003 0.000 1.135 490 N HN 0.863 nan 8.380 nan 0.000 0.565 491 K N -0.408 120.005 120.400 0.021 0.000 2.395 491 K HA 0.426 4.742 4.320 -0.007 0.000 0.245 491 K C -0.110 176.538 176.600 0.081 0.000 1.017 491 K CA -0.659 55.667 56.287 0.064 0.000 0.852 491 K CB 1.924 34.490 32.500 0.110 0.000 1.311 491 K HN -0.032 nan 8.250 nan 0.000 0.452 492 S N 0.914 116.669 115.700 0.093 0.000 2.509 492 S HA 0.014 4.480 4.470 -0.007 0.000 0.287 492 S C -0.488 174.176 174.600 0.107 0.000 1.248 492 S CA 0.353 58.603 58.200 0.083 0.000 1.089 492 S CB -0.214 63.025 63.200 0.065 0.000 0.900 492 S HN 0.606 nan 8.310 nan 0.000 0.496 493 Y N 4.635 124.861 120.300 -0.123 0.000 3.062 493 Y HA 0.376 4.922 4.550 -0.007 0.000 0.137 493 Y C -0.604 175.117 175.900 -0.299 0.000 0.889 493 Y CA -0.387 57.532 58.100 -0.301 0.000 1.890 493 Y CB -0.009 38.166 38.460 -0.476 0.000 1.291 493 Y HN 0.653 nan 8.280 nan 0.000 0.281 494 Y N 3.867 124.246 120.300 0.131 0.000 2.397 494 Y HA 0.284 4.830 4.550 -0.006 0.000 0.335 494 Y C -2.004 173.889 175.900 -0.012 0.000 1.213 494 Y CA -2.139 55.974 58.100 0.021 0.000 1.391 494 Y CB -0.103 38.404 38.460 0.080 0.000 1.293 494 Y HN 0.089 nan 8.280 nan 0.000 0.557 495 P HA 0.169 nan 4.420 nan 0.000 0.282 495 P C -0.733 176.571 177.300 0.007 0.000 1.249 495 P CA -0.352 62.834 63.100 0.143 0.000 0.806 495 P CB 1.015 32.751 31.700 0.060 0.000 0.984 496 L N 1.881 123.118 121.223 0.023 0.000 2.467 496 L HA 0.114 4.450 4.340 -0.007 0.000 0.270 496 L C 1.795 178.561 176.870 -0.173 0.000 1.205 496 L CA 0.288 55.039 54.840 -0.149 0.000 0.828 496 L CB -0.015 41.977 42.059 -0.110 0.000 1.101 496 L HN 0.517 nan 8.230 nan 0.000 0.479 497 T N -2.630 111.770 114.554 -0.258 0.000 3.023 497 T HA 0.167 4.513 4.350 -0.007 0.000 0.253 497 T C 0.303 174.901 174.700 -0.170 0.000 1.038 497 T CA -0.169 61.773 62.100 -0.264 0.000 0.962 497 T CB 0.349 68.896 68.868 -0.535 0.000 1.018 497 T HN 0.465 nan 8.240 nan 0.000 0.521 498 K N 0.301 120.615 120.400 -0.144 0.000 2.589 498 K HA 0.524 4.840 4.320 -0.007 0.000 0.265 498 K C -2.580 173.987 176.600 -0.055 0.000 0.935 498 K CA -0.686 55.547 56.287 -0.090 0.000 0.850 498 K CB 2.527 35.000 32.500 -0.044 0.000 1.372 498 K HN 0.171 nan 8.250 nan 0.000 0.420 499 L N 2.248 123.465 121.223 -0.011 0.000 2.464 499 L HA 0.591 4.927 4.340 -0.007 0.000 0.266 499 L C -1.437 175.523 176.870 0.151 0.000 0.965 499 L CA 0.062 54.969 54.840 0.112 0.000 0.833 499 L CB 1.915 44.075 42.059 0.167 0.000 1.296 499 L HN 0.746 nan 8.230 nan 0.000 0.405 500 S N 4.467 120.227 115.700 0.100 0.000 2.556 500 S HA 0.806 5.272 4.470 -0.007 0.000 0.271 500 S C -0.952 173.646 174.600 -0.005 0.000 1.135 500 S CA -0.814 57.308 58.200 -0.131 0.000 0.858 500 S CB 1.725 64.840 63.200 -0.142 0.000 1.114 500 S HN 0.839 nan 8.310 nan 0.000 0.468 501 M N 2.231 121.749 119.600 -0.136 0.000 2.326 501 M HA 0.566 5.041 4.480 -0.007 0.000 0.306 501 M C -1.728 174.558 176.300 -0.023 0.000 1.054 501 M CA -0.044 55.277 55.300 0.036 0.000 0.922 501 M CB 1.985 34.694 32.600 0.182 0.000 1.632 501 M HN 0.861 nan 8.290 nan 0.000 0.436 502 T N 5.786 120.359 114.554 0.031 0.000 2.841 502 T HA 0.513 4.859 4.350 -0.007 0.000 0.285 502 T C -0.345 174.376 174.700 0.034 0.000 0.991 502 T CA -0.487 61.634 62.100 0.034 0.000 0.966 502 T CB 1.170 70.062 68.868 0.039 0.000 0.962 502 T HN 0.611 nan 8.240 nan 0.000 0.438 503 I N 3.617 124.197 120.570 0.018 0.000 2.347 503 I HA 0.151 4.317 4.170 -0.007 0.000 0.294 503 I C 1.751 177.832 176.117 -0.060 0.000 1.090 503 I CA -0.262 60.966 61.300 -0.120 0.000 1.314 503 I CB 0.799 38.595 38.000 -0.340 0.000 1.423 503 I HN 0.815 nan 8.210 nan 0.000 0.503 504 T N 1.039 115.563 114.554 -0.049 0.000 3.044 504 T HA 0.201 4.546 4.350 -0.007 0.000 0.250 504 T C 0.686 175.408 174.700 0.036 0.000 1.081 504 T CA 0.035 62.154 62.100 0.031 0.000 1.040 504 T CB 0.022 68.913 68.868 0.038 0.000 0.962 504 T HN 0.456 nan 8.240 nan 0.000 0.506 505 N N 0.249 118.909 118.700 -0.067 0.000 2.287 505 N HA 0.541 5.277 4.740 -0.007 0.000 0.289 505 N C -2.012 173.408 175.510 -0.149 0.000 1.066 505 N CA -0.461 52.584 53.050 -0.009 0.000 0.841 505 N CB 2.197 40.682 38.487 -0.003 0.000 1.599 505 N HN 0.147 nan 8.380 nan 0.000 0.476 506 F N 0.021 119.980 119.950 0.016 0.000 2.576 506 F HA 0.324 4.847 4.527 -0.008 0.000 0.313 506 F C -0.024 175.766 175.800 -0.018 0.000 1.078 506 F CA -0.756 57.244 58.000 0.000 0.000 0.921 506 F CB 1.836 40.840 39.000 0.007 0.000 1.232 506 F HN 0.162 nan 8.300 nan 0.000 0.459 507 D N 2.525 123.014 120.400 0.149 0.000 2.177 507 D HA 0.529 5.165 4.640 -0.007 0.000 0.247 507 D C -0.568 175.772 176.300 0.066 0.000 1.063 507 D CA 0.110 54.149 54.000 0.066 0.000 0.867 507 D CB 1.664 42.456 40.800 -0.014 0.000 1.168 507 D HN 0.270 nan 8.370 nan 0.000 0.445 508 I N 3.297 123.889 120.570 0.037 0.000 2.410 508 I HA 0.244 4.410 4.170 -0.007 0.000 0.286 508 I C -0.604 175.519 176.117 0.009 0.000 1.009 508 I CA -0.755 60.554 61.300 0.016 0.000 1.111 508 I CB 1.390 39.385 38.000 -0.008 0.000 1.262 508 I HN 0.052 nan 8.210 nan 0.000 0.443 509 I N 4.811 125.389 120.570 0.012 0.000 2.336 509 I HA 0.317 4.483 4.170 -0.007 0.000 0.292 509 I C -0.024 176.111 176.117 0.030 0.000 0.991 509 I CA -0.619 60.693 61.300 0.019 0.000 1.227 509 I CB 0.966 38.980 38.000 0.023 0.000 1.366 509 I HN 0.439 nan 8.210 nan 0.000 0.466 510 D N 6.665 127.082 120.400 0.028 0.000 2.304 510 D HA 0.554 5.190 4.640 -0.007 0.000 0.247 510 D C 0.144 176.469 176.300 0.040 0.000 1.089 510 D CA -0.090 53.931 54.000 0.034 0.000 0.910 510 D CB 2.147 42.964 40.800 0.028 0.000 1.199 510 D HN 0.299 nan 8.370 nan 0.000 0.426 511 L N 0.501 121.752 121.223 0.047 0.000 2.235 511 L HA 0.418 4.754 4.340 -0.007 0.000 0.260 511 L C 0.327 177.222 176.870 0.043 0.000 1.025 511 L CA -0.812 54.056 54.840 0.047 0.000 0.836 511 L CB 1.425 43.516 42.059 0.053 0.000 1.395 511 L HN 0.487 nan 8.230 nan 0.000 0.443 512 Q N 0.000 119.824 119.800 0.039 0.000 2.315 512 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 512 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 512 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 512 Q HN 0.000 nan 8.270 nan 0.000 0.481