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 1uiu_1_A DATA FIRST_RESID 4 DATA SEQUENCE DEITTAWPVN VGPLNPHLYT PNQMFAQSMV YEPLVKYQAD GSVIPWLAKS DATA SEQUENCE WTHSEDGKTW TFTLRDDVKF SNGEPFDAEA AAENFRAVLD NRQRHAWLEL DATA SEQUENCE ANQIVDVKAL SKTELQITLK SAYYPFLQEL ALPRPFRFIA PSQFKNHETM DATA SEQUENCE NGIKAPIGTG PWILQESKLN QYDVFVRNEN YWGEKPAIKK ITFNVIPDPT DATA SEQUENCE TRAVAFETGD IDLLYGNEGL LPLDTFARFS QNPAYHTQLS QPIETVMLAL DATA SEQUENCE NTAKAPTNEL AVREALNYAV NKKSLIDNAL YGTQQVADTL FAPSVPYANL DATA SEQUENCE GLKPSQYDPQ KAKALLEKAG WTLPAGKDIR EKNGQPLRIE LSFIGTDALS DATA SEQUENCE KSMAEIIRAD MRQIGADVSL IGEEESSIYA RQRDGRFGMI FHRTWGAPYD DATA SEQUENCE PHAFLSSMRV PSHADFQAQQ GLADKPLIDK EIGEVLATHD ETQRQALYRD DATA SEQUENCE ILTRLHDEAV YLPISYISMM VVSKPELGNI PYAPIATEIP FEQIKP 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.315 176.300 0.025 0.000 2.045 4 D CA 0.000 54.012 54.000 0.021 0.000 0.868 4 D CB 0.000 40.812 40.800 0.019 0.000 0.688 5 E N 1.100 121.301 120.200 0.002 0.000 2.340 5 E HA 0.701 5.045 4.350 -0.010 0.000 0.273 5 E C -0.552 176.020 176.600 -0.047 0.000 0.891 5 E CA -0.919 55.469 56.400 -0.020 0.000 0.757 5 E CB 2.594 32.278 29.700 -0.027 0.000 1.231 5 E HN 0.421 nan 8.360 nan 0.000 0.439 6 I N -1.898 118.616 120.570 -0.094 0.000 2.828 6 I HA 0.647 4.812 4.170 -0.010 0.000 0.302 6 I C -0.802 175.212 176.117 -0.172 0.000 1.101 6 I CA -0.715 60.517 61.300 -0.114 0.000 1.031 6 I CB 2.429 40.371 38.000 -0.097 0.000 1.231 6 I HN 0.270 nan 8.210 nan 0.000 0.427 7 T N 3.097 117.570 114.554 -0.137 0.000 2.829 7 T HA 0.691 5.035 4.350 -0.010 0.000 0.280 7 T C -0.062 174.559 174.700 -0.132 0.000 0.999 7 T CA -0.346 61.663 62.100 -0.152 0.000 0.983 7 T CB 1.918 70.730 68.868 -0.094 0.000 0.968 7 T HN 0.890 nan 8.240 nan 0.000 0.446 8 T N 0.306 114.740 114.554 -0.200 0.000 2.591 8 T HA 0.917 5.262 4.350 -0.010 0.000 0.274 8 T C -0.848 173.881 174.700 0.049 0.000 0.945 8 T CA -1.021 61.030 62.100 -0.081 0.000 1.087 8 T CB 1.313 70.093 68.868 -0.147 0.000 1.416 8 T HN 0.773 nan 8.240 nan 0.000 0.514 9 A N -0.415 122.532 122.820 0.211 0.000 2.515 9 A HA 0.758 5.072 4.320 -0.010 0.000 0.296 9 A C -2.089 175.834 177.584 0.565 0.000 1.094 9 A CA -0.802 51.428 52.037 0.322 0.000 0.718 9 A CB 1.684 20.807 19.000 0.205 0.000 1.307 9 A HN 0.789 nan 8.150 nan 0.000 0.408 10 W N 1.540 122.989 121.300 0.248 0.000 3.167 10 W HA 0.399 5.053 4.660 -0.009 0.000 0.324 10 W C -2.666 173.938 176.519 0.141 0.000 1.230 10 W CA -1.828 55.634 57.345 0.196 0.000 1.184 10 W CB 2.319 31.934 29.460 0.257 0.000 1.414 10 W HN 0.518 nan 8.180 nan 0.000 0.551 11 P HA -0.106 nan 4.420 nan 0.000 0.220 11 P C 0.105 177.422 177.300 0.028 0.000 1.148 11 P CA 1.285 64.290 63.100 -0.159 0.000 0.803 11 P CB 0.681 32.189 31.700 -0.320 0.000 0.782 12 V N -1.649 118.380 119.914 0.191 0.000 3.181 12 V HA 0.328 4.442 4.120 -0.010 0.000 0.308 12 V C -0.795 175.497 176.094 0.330 0.000 1.214 12 V CA -1.262 61.172 62.300 0.223 0.000 1.053 12 V CB 2.193 34.126 31.823 0.183 0.000 1.069 12 V HN -0.228 nan 8.190 nan 0.000 0.441 13 N N 1.081 119.893 118.700 0.187 0.000 2.381 13 N HA 0.086 4.821 4.740 -0.010 0.000 0.241 13 N C 0.855 176.430 175.510 0.109 0.000 1.279 13 N CA 0.236 53.362 53.050 0.128 0.000 0.896 13 N CB 1.624 40.131 38.487 0.033 0.000 1.118 13 N HN 0.508 nan 8.380 nan 0.000 0.438 14 V N 0.946 120.857 119.914 -0.006 0.000 2.867 14 V HA -0.096 4.018 4.120 -0.010 0.000 0.260 14 V C 1.327 177.358 176.094 -0.106 0.000 1.099 14 V CA 1.641 63.853 62.300 -0.146 0.000 1.122 14 V CB -1.370 30.334 31.823 -0.198 0.000 0.708 14 V HN 1.036 nan 8.190 nan 0.000 0.490 15 G N 0.066 108.833 108.800 -0.055 0.000 2.728 15 G HA2 -0.157 3.797 3.960 -0.010 0.000 0.294 15 G HA3 -0.157 3.797 3.960 -0.010 0.000 0.294 15 G C -1.578 173.283 174.900 -0.065 0.000 1.342 15 G CA -0.103 44.967 45.100 -0.050 0.000 0.866 15 G HN 0.193 nan 8.290 nan 0.000 0.534 16 P HA 0.121 nan 4.420 nan 0.000 0.237 16 P C 1.135 178.416 177.300 -0.032 0.000 1.178 16 P CA 0.928 63.998 63.100 -0.050 0.000 0.766 16 P CB -0.126 31.547 31.700 -0.044 0.000 0.876 17 L N -1.263 119.943 121.223 -0.028 0.000 3.677 17 L HA -0.192 4.142 4.340 -0.010 0.000 0.464 17 L C 0.294 177.200 176.870 0.060 0.000 1.278 17 L CA -0.009 54.859 54.840 0.047 0.000 0.806 17 L CB -2.353 39.765 42.059 0.099 0.000 1.610 17 L HN 0.237 nan 8.230 nan 0.000 0.867 18 N N 2.779 121.432 118.700 -0.079 0.000 2.442 18 N HA 0.191 4.926 4.740 -0.010 0.000 0.265 18 N C -0.935 174.354 175.510 -0.369 0.000 1.138 18 N CA -1.692 51.232 53.050 -0.210 0.000 0.956 18 N CB 1.314 39.698 38.487 -0.173 0.000 1.067 18 N HN 0.105 nan 8.380 nan 0.000 0.474 19 P HA -0.017 nan 4.420 nan 0.000 0.236 19 P C 0.008 176.976 177.300 -0.555 0.000 1.177 19 P CA 0.996 63.561 63.100 -0.891 0.000 0.773 19 P CB 0.301 31.028 31.700 -1.622 0.000 0.878 20 H N -1.358 117.444 119.070 -0.447 0.000 2.594 20 H HA 0.383 4.934 4.556 -0.010 0.000 0.279 20 H C 1.016 176.135 175.328 -0.348 0.000 1.042 20 H CA -0.242 55.548 56.048 -0.430 0.000 1.177 20 H CB 0.284 29.822 29.762 -0.375 0.000 1.524 20 H HN 0.168 nan 8.280 nan 0.000 0.537 21 L N -0.934 120.124 121.223 -0.276 0.000 2.235 21 L HA 0.331 4.665 4.340 -0.010 0.000 0.260 21 L C 0.035 176.615 176.870 -0.483 0.000 1.025 21 L CA -1.044 53.627 54.840 -0.283 0.000 0.836 21 L CB 1.391 43.386 42.059 -0.108 0.000 1.395 21 L HN -0.072 nan 8.230 nan 0.000 0.443 22 Y N -1.059 119.227 120.300 -0.023 0.000 3.288 22 Y HA 0.209 4.754 4.550 -0.009 0.000 0.346 22 Y C 0.931 176.802 175.900 -0.048 0.000 1.333 22 Y CA -0.218 57.856 58.100 -0.043 0.000 0.853 22 Y CB -0.130 38.284 38.460 -0.076 0.000 1.155 22 Y HN 0.357 nan 8.280 nan 0.000 0.862 23 T N 3.670 118.306 114.554 0.138 0.000 2.933 23 T HA 0.029 4.373 4.350 -0.010 0.000 0.306 23 T C -1.637 173.084 174.700 0.036 0.000 1.045 23 T CA -0.936 61.199 62.100 0.058 0.000 1.143 23 T CB 0.190 69.078 68.868 0.032 0.000 1.003 23 T HN 0.348 nan 8.240 nan 0.000 0.540 24 P HA 0.105 nan 4.420 nan 0.000 0.257 24 P C -0.189 177.119 177.300 0.013 0.000 1.281 24 P CA -0.198 62.916 63.100 0.024 0.000 0.826 24 P CB 0.146 31.855 31.700 0.015 0.000 1.237 25 N N 2.141 120.834 118.700 -0.013 0.000 2.447 25 N HA 0.023 4.757 4.740 -0.010 0.000 0.263 25 N C 0.257 175.741 175.510 -0.044 0.000 1.226 25 N CA 0.430 53.449 53.050 -0.051 0.000 0.906 25 N CB 0.558 38.995 38.487 -0.082 0.000 1.060 25 N HN 0.186 nan 8.380 nan 0.000 0.468 26 Q N 2.583 122.317 119.800 -0.111 0.000 2.274 26 Q HA 0.204 4.538 4.340 -0.010 0.000 0.256 26 Q C 1.232 177.082 176.000 -0.249 0.000 0.927 26 Q CA -0.204 55.524 55.803 -0.125 0.000 0.939 26 Q CB 1.577 30.173 28.738 -0.236 0.000 1.201 26 Q HN 0.565 nan 8.270 nan 0.000 0.426 27 M N 1.673 121.234 119.600 -0.066 0.000 2.080 27 M HA -0.207 4.267 4.480 -0.010 0.000 0.260 27 M C 1.630 177.863 176.300 -0.112 0.000 1.068 27 M CA 1.904 57.178 55.300 -0.042 0.000 1.109 27 M CB -0.438 32.209 32.600 0.078 0.000 1.342 27 M HN 0.684 nan 8.290 nan 0.000 0.405 28 F N 0.156 120.009 119.950 -0.162 0.000 2.161 28 F HA -0.051 4.470 4.527 -0.010 0.000 0.300 28 F C 2.207 177.851 175.800 -0.259 0.000 1.089 28 F CA 1.091 58.956 58.000 -0.225 0.000 1.282 28 F CB -1.075 37.703 39.000 -0.369 0.000 1.010 28 F HN 0.010 nan 8.300 nan 0.000 0.485 29 A N 0.468 122.395 122.820 -1.489 0.000 1.930 29 A HA -0.112 4.202 4.320 -0.010 0.000 0.215 29 A C 2.227 179.563 177.584 -0.413 0.000 1.176 29 A CA 1.269 52.623 52.037 -1.139 0.000 0.632 29 A CB -0.855 17.459 19.000 -1.142 0.000 0.819 29 A HN 0.591 nan 8.150 nan 0.000 0.445 30 Q N -0.161 119.491 119.800 -0.248 0.000 2.135 30 Q HA -0.132 4.203 4.340 -0.010 0.000 0.204 30 Q C 2.283 178.339 176.000 0.092 0.000 0.981 30 Q CA 1.819 57.647 55.803 0.042 0.000 0.856 30 Q CB -0.216 28.535 28.738 0.020 0.000 0.902 30 Q HN 0.602 nan 8.270 nan 0.000 0.425 31 S N 0.182 115.881 115.700 -0.002 0.000 2.453 31 S HA -0.035 4.429 4.470 -0.010 0.000 0.231 31 S C 1.776 176.413 174.600 0.061 0.000 1.005 31 S CA 0.763 58.991 58.200 0.047 0.000 0.949 31 S CB -0.028 63.192 63.200 0.034 0.000 0.774 31 S HN 0.312 nan 8.310 nan 0.000 0.510 32 M N 0.203 119.806 119.600 0.004 0.000 2.175 32 M HA -0.047 4.427 4.480 -0.010 0.000 0.264 32 M C 1.768 178.134 176.300 0.110 0.000 1.063 32 M CA 1.212 56.578 55.300 0.110 0.000 1.119 32 M CB -0.154 32.347 32.600 -0.165 0.000 1.377 32 M HN 0.170 nan 8.290 nan 0.000 0.415 33 V N -2.077 117.814 119.914 -0.039 0.000 2.922 33 V HA -0.001 4.114 4.120 -0.010 0.000 0.242 33 V C 0.213 176.122 176.094 -0.307 0.000 1.094 33 V CA 0.609 62.777 62.300 -0.221 0.000 1.106 33 V CB -0.088 31.462 31.823 -0.455 0.000 0.799 33 V HN 0.193 nan 8.190 nan 0.000 0.474 34 Y N 0.136 120.505 120.300 0.115 0.000 2.496 34 Y HA 0.655 5.199 4.550 -0.010 0.000 0.331 34 Y C 0.207 176.214 175.900 0.178 0.000 1.140 34 Y CA -0.883 57.307 58.100 0.151 0.000 1.166 34 Y CB 1.221 39.729 38.460 0.079 0.000 1.249 34 Y HN 0.087 nan 8.280 nan 0.000 0.479 35 E N 2.830 123.294 120.200 0.440 0.000 2.343 35 E HA 0.410 4.755 4.350 -0.010 0.000 0.270 35 E C -2.840 174.026 176.600 0.444 0.000 0.895 35 E CA -2.299 54.358 56.400 0.429 0.000 0.767 35 E CB 2.721 32.788 29.700 0.611 0.000 1.248 35 E HN 0.247 nan 8.360 nan 0.000 0.440 36 P HA 0.249 nan 4.420 nan 0.000 0.286 36 P C 0.517 178.063 177.300 0.410 0.000 1.292 36 P CA -0.555 62.739 63.100 0.324 0.000 0.842 36 P CB 1.290 33.061 31.700 0.117 0.000 1.207 37 L N -0.796 120.622 121.223 0.326 0.000 2.191 37 L HA 0.021 4.355 4.340 -0.010 0.000 0.212 37 L C 0.935 177.915 176.870 0.183 0.000 1.103 37 L CA 1.373 56.313 54.840 0.167 0.000 0.769 37 L CB -0.171 41.808 42.059 -0.133 0.000 0.908 37 L HN 0.147 nan 8.230 nan 0.000 0.438 38 V N -0.789 119.211 119.914 0.143 0.000 3.000 38 V HA 0.240 4.354 4.120 -0.010 0.000 0.300 38 V C -1.013 175.123 176.094 0.069 0.000 1.251 38 V CA -1.007 61.361 62.300 0.114 0.000 0.972 38 V CB 2.778 34.488 31.823 -0.189 0.000 1.065 38 V HN 0.059 nan 8.190 nan 0.000 0.431 39 K N 3.546 123.993 120.400 0.078 0.000 2.244 39 K HA 0.540 4.854 4.320 -0.010 0.000 0.260 39 K C -1.157 175.448 176.600 0.007 0.000 0.951 39 K CA -0.558 55.672 56.287 -0.095 0.000 0.826 39 K CB 1.403 33.654 32.500 -0.414 0.000 1.108 39 K HN 0.624 nan 8.250 nan 0.000 0.433 40 Y N 2.945 123.186 120.300 -0.098 0.000 2.578 40 Y HA 0.032 4.576 4.550 -0.010 0.000 0.339 40 Y C -0.340 175.541 175.900 -0.031 0.000 1.231 40 Y CA 0.710 58.779 58.100 -0.052 0.000 1.461 40 Y CB 0.785 39.210 38.460 -0.059 0.000 1.323 40 Y HN 0.552 nan 8.280 nan 0.000 0.590 41 Q N 3.286 122.590 119.800 -0.828 0.000 2.351 41 Q HA 0.493 4.827 4.340 -0.010 0.000 0.273 41 Q C 0.647 176.179 176.000 -0.780 0.000 1.077 41 Q CA -0.055 55.410 55.803 -0.563 0.000 0.843 41 Q CB 1.897 30.457 28.738 -0.298 0.000 1.367 41 Q HN 0.882 nan 8.270 nan 0.000 0.449 42 A N 1.453 124.084 122.820 -0.314 0.000 1.978 42 A HA -0.212 4.102 4.320 -0.010 0.000 0.220 42 A C 1.309 178.794 177.584 -0.166 0.000 1.170 42 A CA 2.281 54.224 52.037 -0.157 0.000 0.636 42 A CB -0.345 18.629 19.000 -0.044 0.000 0.810 42 A HN 0.796 nan 8.150 nan 0.000 0.448 43 D N -1.949 118.329 120.400 -0.203 0.000 2.277 43 D HA 0.181 4.815 4.640 -0.010 0.000 0.208 43 D C 1.218 177.432 176.300 -0.144 0.000 0.962 43 D CA 1.466 55.378 54.000 -0.146 0.000 0.865 43 D CB -0.453 40.277 40.800 -0.116 0.000 0.939 43 D HN 0.884 nan 8.370 nan 0.000 0.510 44 G N -0.340 108.318 108.800 -0.237 0.000 2.198 44 G HA2 -0.137 3.818 3.960 -0.010 0.000 0.156 44 G HA3 -0.137 3.818 3.960 -0.010 0.000 0.156 44 G C 0.233 175.145 174.900 0.020 0.000 1.012 44 G CA 0.277 45.372 45.100 -0.008 0.000 0.692 44 G HN 0.767 nan 8.290 nan 0.000 0.492 45 S N -1.274 114.333 115.700 -0.156 0.000 2.768 45 S HA 0.900 5.365 4.470 -0.010 0.000 0.300 45 S C -0.287 174.271 174.600 -0.069 0.000 1.122 45 S CA -0.506 57.680 58.200 -0.024 0.000 0.995 45 S CB 2.902 66.107 63.200 0.009 0.000 1.195 45 S HN 1.021 nan 8.310 nan 0.000 0.547 46 V N 0.704 120.663 119.914 0.075 0.000 3.040 46 V HA 0.667 4.781 4.120 -0.010 0.000 0.312 46 V C -0.730 175.494 176.094 0.216 0.000 1.115 46 V CA -0.955 61.412 62.300 0.112 0.000 0.998 46 V CB 1.798 33.689 31.823 0.112 0.000 1.042 46 V HN 0.970 nan 8.190 nan 0.000 0.433 47 I N 1.174 121.890 120.570 0.244 0.000 2.957 47 I HA 0.735 4.899 4.170 -0.010 0.000 0.310 47 I C -2.769 173.647 176.117 0.499 0.000 1.063 47 I CA -2.898 58.617 61.300 0.359 0.000 1.033 47 I CB 2.008 40.181 38.000 0.289 0.000 1.230 47 I HN 0.343 nan 8.210 nan 0.000 0.447 48 P HA -0.014 nan 4.420 nan 0.000 0.266 48 P C -0.966 176.694 177.300 0.599 0.000 1.193 48 P CA 0.186 63.653 63.100 0.612 0.000 0.770 48 P CB 0.560 32.518 31.700 0.430 0.000 0.836 49 W N 2.245 123.681 121.300 0.226 0.000 4.481 49 W HA 0.150 4.805 4.660 -0.009 0.000 0.599 49 W C 1.314 177.820 176.519 -0.021 0.000 3.470 49 W CA -0.050 57.410 57.345 0.193 0.000 1.136 49 W CB -0.414 29.178 29.460 0.220 0.000 2.118 49 W HN 0.000 nan 8.180 nan 0.000 0.349 50 L N 1.855 123.127 121.223 0.082 0.000 2.191 50 L HA 0.002 4.336 4.340 -0.010 0.000 0.212 50 L C 1.144 177.970 176.870 -0.073 0.000 1.103 50 L CA 1.031 55.700 54.840 -0.285 0.000 0.769 50 L CB -0.857 41.010 42.059 -0.320 0.000 0.908 50 L HN 0.060 nan 8.230 nan 0.000 0.438 51 A N -0.423 122.475 122.820 0.130 0.000 2.289 51 A HA 0.195 4.509 4.320 -0.010 0.000 0.298 51 A C 1.031 178.805 177.584 0.316 0.000 1.208 51 A CA -0.418 51.777 52.037 0.262 0.000 0.845 51 A CB 0.730 19.990 19.000 0.433 0.000 1.125 51 A HN 0.074 nan 8.150 nan 0.000 0.517 52 K N 0.838 121.369 120.400 0.218 0.000 2.076 52 K HA -0.011 4.303 4.320 -0.010 0.000 0.204 52 K C 0.614 177.339 176.600 0.210 0.000 1.051 52 K CA 1.615 57.995 56.287 0.155 0.000 0.949 52 K CB -0.003 32.528 32.500 0.051 0.000 0.726 52 K HN 0.905 nan 8.250 nan 0.000 0.443 53 S N -1.646 114.218 115.700 0.274 0.000 2.688 53 S HA 0.596 5.061 4.470 -0.010 0.000 0.275 53 S C -1.719 173.151 174.600 0.451 0.000 1.175 53 S CA -1.160 57.125 58.200 0.143 0.000 0.818 53 S CB 1.174 64.337 63.200 -0.061 0.000 1.157 53 S HN 0.381 nan 8.310 nan 0.000 0.482 54 W N -0.565 120.768 121.300 0.055 0.000 3.146 54 W HA 0.713 5.367 4.660 -0.010 0.000 0.319 54 W C -0.615 175.875 176.519 -0.049 0.000 1.258 54 W CA -0.441 56.864 57.345 -0.067 0.000 1.189 54 W CB 0.323 29.611 29.460 -0.287 0.000 1.412 54 W HN 0.965 nan 8.180 nan 0.000 0.567 55 T N -2.612 112.003 114.554 0.102 0.000 2.876 55 T HA 0.560 4.904 4.350 -0.010 0.000 0.277 55 T C -0.825 173.813 174.700 -0.104 0.000 0.997 55 T CA -0.309 61.786 62.100 -0.009 0.000 0.966 55 T CB 2.036 70.875 68.868 -0.048 0.000 1.312 55 T HN 0.785 nan 8.240 nan 0.000 0.598 56 H N -0.645 118.203 119.070 -0.370 0.000 3.690 56 H HA 0.450 5.000 4.556 -0.010 0.000 0.330 56 H C 0.096 175.069 175.328 -0.592 0.000 1.693 56 H CA -0.380 55.273 56.048 -0.658 0.000 1.349 56 H CB 1.721 31.218 29.762 -0.442 0.000 1.539 56 H HN 0.762 nan 8.280 nan 0.000 0.757 57 S N 1.028 116.384 115.700 -0.573 0.000 2.714 57 S HA -0.077 4.387 4.470 -0.010 0.000 0.318 57 S C 0.639 175.112 174.600 -0.212 0.000 1.219 57 S CA -0.027 57.938 58.200 -0.392 0.000 1.175 57 S CB 0.117 63.180 63.200 -0.229 0.000 0.961 57 S HN 0.484 nan 8.310 nan 0.000 0.518 58 E N 3.777 123.859 120.200 -0.197 0.000 2.028 58 E HA 0.024 4.368 4.350 -0.010 0.000 0.190 58 E C 1.262 177.810 176.600 -0.086 0.000 0.984 58 E CA 1.532 57.865 56.400 -0.112 0.000 0.800 58 E CB 0.006 29.655 29.700 -0.086 0.000 0.758 58 E HN 0.826 nan 8.360 nan 0.000 0.448 59 D N -3.039 117.311 120.400 -0.083 0.000 2.454 59 D HA 0.225 4.859 4.640 -0.010 0.000 0.219 59 D C 0.760 177.030 176.300 -0.050 0.000 1.081 59 D CA 0.850 54.822 54.000 -0.048 0.000 0.867 59 D CB 1.217 42.004 40.800 -0.020 0.000 1.054 59 D HN 0.242 nan 8.370 nan 0.000 0.500 60 G N 0.792 109.529 108.800 -0.105 0.000 2.421 60 G HA2 -0.193 3.761 3.960 -0.010 0.000 0.188 60 G HA3 -0.193 3.761 3.960 -0.010 0.000 0.188 60 G C 0.671 175.575 174.900 0.008 0.000 1.001 60 G CA 0.198 45.240 45.100 -0.097 0.000 0.693 60 G HN 0.356 nan 8.290 nan 0.000 0.479 61 K N 0.312 120.715 120.400 0.005 0.000 2.564 61 K HA 0.439 4.753 4.320 -0.010 0.000 0.201 61 K C 0.170 176.821 176.600 0.084 0.000 1.086 61 K CA 0.369 56.719 56.287 0.105 0.000 1.062 61 K CB 1.052 33.589 32.500 0.061 0.000 0.849 61 K HN 0.449 nan 8.250 nan 0.000 0.529 62 T N -0.629 113.911 114.554 -0.023 0.000 2.824 62 T HA 0.583 4.928 4.350 -0.010 0.000 0.282 62 T C -1.711 172.940 174.700 -0.083 0.000 0.993 62 T CA -0.435 61.688 62.100 0.039 0.000 0.967 62 T CB 0.711 69.575 68.868 -0.006 0.000 0.960 62 T HN 0.291 nan 8.240 nan 0.000 0.441 63 W N 2.044 123.314 121.300 -0.050 0.000 2.785 63 W HA 0.564 5.218 4.660 -0.010 0.000 0.333 63 W C -0.543 175.939 176.519 -0.061 0.000 1.062 63 W CA -0.724 56.580 57.345 -0.068 0.000 1.233 63 W CB 1.988 31.435 29.460 -0.021 0.000 1.413 63 W HN 0.616 nan 8.180 nan 0.000 0.489 64 T N 3.328 117.922 114.554 0.067 0.000 2.809 64 T HA 0.492 4.836 4.350 -0.010 0.000 0.296 64 T C -0.934 173.794 174.700 0.046 0.000 1.015 64 T CA -0.524 61.631 62.100 0.092 0.000 0.954 64 T CB 0.105 69.008 68.868 0.059 0.000 0.950 64 T HN 0.007 nan 8.240 nan 0.000 0.450 65 F N 1.912 122.015 119.950 0.255 0.000 2.404 65 F HA 0.398 4.919 4.527 -0.010 0.000 0.345 65 F C 1.160 177.073 175.800 0.188 0.000 1.110 65 F CA -0.800 57.368 58.000 0.280 0.000 1.130 65 F CB 1.141 40.262 39.000 0.203 0.000 1.129 65 F HN 0.325 nan 8.300 nan 0.000 0.500 66 T N 5.271 120.027 114.554 0.336 0.000 2.733 66 T HA 0.481 4.825 4.350 -0.010 0.000 0.294 66 T C 0.002 174.819 174.700 0.194 0.000 0.956 66 T CA -0.582 61.638 62.100 0.200 0.000 0.987 66 T CB 0.301 69.244 68.868 0.125 0.000 0.920 66 T HN 0.287 nan 8.240 nan 0.000 0.470 67 L N 3.016 124.314 121.223 0.125 0.000 2.379 67 L HA 0.504 4.838 4.340 -0.010 0.000 0.269 67 L C 1.181 178.055 176.870 0.007 0.000 1.084 67 L CA -1.203 53.689 54.840 0.086 0.000 0.802 67 L CB 0.814 42.909 42.059 0.061 0.000 1.175 67 L HN 0.451 nan 8.230 nan 0.000 0.448 68 R N 1.178 121.637 120.500 -0.068 0.000 2.811 68 R HA -0.023 4.311 4.340 -0.010 0.000 0.265 68 R C -0.117 176.121 176.300 -0.104 0.000 1.026 68 R CA 0.113 56.116 56.100 -0.161 0.000 1.142 68 R CB 0.345 30.402 30.300 -0.406 0.000 1.027 68 R HN 0.699 nan 8.270 nan 0.000 0.465 69 D N -0.711 119.625 120.400 -0.107 0.000 2.500 69 D HA -0.052 4.583 4.640 -0.010 0.000 0.217 69 D C 0.239 176.498 176.300 -0.069 0.000 1.159 69 D CA -0.026 53.933 54.000 -0.068 0.000 0.828 69 D CB 0.173 40.944 40.800 -0.048 0.000 1.039 69 D HN 0.553 nan 8.370 nan 0.000 0.512 70 D N 0.354 120.690 120.400 -0.107 0.000 2.398 70 D HA 0.007 4.641 4.640 -0.010 0.000 0.210 70 D C 0.714 176.961 176.300 -0.090 0.000 1.094 70 D CA -0.385 53.567 54.000 -0.079 0.000 0.839 70 D CB 0.050 40.811 40.800 -0.065 0.000 0.963 70 D HN 0.125 nan 8.370 nan 0.000 0.506 71 V N 0.609 120.421 119.914 -0.171 0.000 2.530 71 V HA 0.378 4.492 4.120 -0.010 0.000 0.282 71 V C -0.647 175.397 176.094 -0.083 0.000 1.048 71 V CA -0.382 61.796 62.300 -0.204 0.000 0.997 71 V CB 1.004 32.444 31.823 -0.638 0.000 0.987 71 V HN -0.114 nan 8.190 nan 0.000 0.477 72 K N 5.943 126.327 120.400 -0.028 0.000 2.259 72 K HA 0.480 4.794 4.320 -0.010 0.000 0.252 72 K C -0.518 176.092 176.600 0.017 0.000 0.936 72 K CA -0.422 55.878 56.287 0.022 0.000 0.810 72 K CB 1.774 34.324 32.500 0.084 0.000 1.143 72 K HN 0.696 nan 8.250 nan 0.000 0.427 73 F N 0.710 120.763 119.950 0.171 0.000 2.586 73 F HA -0.148 4.373 4.527 -0.010 0.000 0.335 73 F C 2.146 178.019 175.800 0.121 0.000 1.210 73 F CA 0.513 58.611 58.000 0.163 0.000 1.359 73 F CB 0.361 39.462 39.000 0.168 0.000 1.142 73 F HN 0.620 nan 8.300 nan 0.000 0.606 74 S N -0.340 115.557 115.700 0.329 0.000 2.515 74 S HA -0.176 4.288 4.470 -0.010 0.000 0.231 74 S C 0.919 175.605 174.600 0.144 0.000 0.987 74 S CA 0.927 59.238 58.200 0.185 0.000 0.936 74 S CB -1.052 62.224 63.200 0.127 0.000 0.766 74 S HN 0.804 nan 8.310 nan 0.000 0.528 75 N N -0.039 118.757 118.700 0.161 0.000 2.322 75 N HA 0.341 5.075 4.740 -0.010 0.000 0.194 75 N C 1.261 176.838 175.510 0.113 0.000 1.126 75 N CA 0.189 53.305 53.050 0.110 0.000 0.845 75 N CB 0.083 38.619 38.487 0.082 0.000 0.976 75 N HN 0.471 nan 8.380 nan 0.000 0.475 76 G N 0.646 109.531 108.800 0.143 0.000 2.234 76 G HA2 -0.328 3.627 3.960 -0.010 0.000 0.260 76 G HA3 -0.328 3.627 3.960 -0.010 0.000 0.260 76 G C -0.175 174.817 174.900 0.153 0.000 0.987 76 G CA 0.100 45.276 45.100 0.127 0.000 0.625 76 G HN 0.529 nan 8.290 nan 0.000 0.532 77 E N 2.143 122.465 120.200 0.203 0.000 2.404 77 E HA 0.369 4.714 4.350 -0.010 0.000 0.261 77 E C -2.068 174.736 176.600 0.340 0.000 1.074 77 E CA -1.065 55.473 56.400 0.229 0.000 0.917 77 E CB 0.880 30.689 29.700 0.181 0.000 0.965 77 E HN 0.285 nan 8.360 nan 0.000 0.433 78 P HA 0.048 nan 4.420 nan 0.000 0.285 78 P C -1.066 176.371 177.300 0.229 0.000 1.259 78 P CA -0.292 62.921 63.100 0.188 0.000 0.794 78 P CB 0.433 32.190 31.700 0.095 0.000 0.940 79 F N 3.212 123.053 119.950 -0.181 0.000 2.444 79 F HA 0.311 4.832 4.527 -0.010 0.000 0.360 79 F C -0.181 175.533 175.800 -0.144 0.000 1.106 79 F CA 0.442 58.252 58.000 -0.317 0.000 1.170 79 F CB 0.173 38.809 39.000 -0.606 0.000 1.113 79 F HN 0.245 nan 8.300 nan 0.000 0.521 80 D N 3.039 123.067 120.400 -0.621 0.000 2.477 80 D HA 0.556 5.190 4.640 -0.010 0.000 0.234 80 D C 0.378 176.322 176.300 -0.594 0.000 1.048 80 D CA -0.162 53.585 54.000 -0.422 0.000 0.959 80 D CB 2.071 42.762 40.800 -0.182 0.000 1.408 80 D HN 0.512 nan 8.370 nan 0.000 0.496 81 A N 0.503 123.116 122.820 -0.345 0.000 2.067 81 A HA -0.125 4.189 4.320 -0.010 0.000 0.219 81 A C 1.769 179.271 177.584 -0.137 0.000 1.158 81 A CA 1.054 52.940 52.037 -0.252 0.000 0.661 81 A CB -0.295 18.640 19.000 -0.108 0.000 0.801 81 A HN 0.530 nan 8.150 nan 0.000 0.452 82 E N 0.342 120.478 120.200 -0.105 0.000 2.051 82 E HA -0.153 4.191 4.350 -0.010 0.000 0.192 82 E C 2.309 178.910 176.600 0.002 0.000 0.991 82 E CA 1.313 57.696 56.400 -0.029 0.000 0.799 82 E CB -0.370 29.314 29.700 -0.026 0.000 0.748 82 E HN 0.511 nan 8.360 nan 0.000 0.449 83 A N 1.133 123.926 122.820 -0.045 0.000 1.902 83 A HA -0.087 4.227 4.320 -0.010 0.000 0.217 83 A C 2.420 180.116 177.584 0.187 0.000 1.181 83 A CA 2.113 54.195 52.037 0.076 0.000 0.623 83 A CB -0.644 18.466 19.000 0.183 0.000 0.818 83 A HN 0.307 nan 8.150 nan 0.000 0.443 84 A N 0.073 122.869 122.820 -0.039 0.000 1.865 84 A HA 0.081 4.395 4.320 -0.010 0.000 0.217 84 A C 2.546 180.443 177.584 0.521 0.000 1.191 84 A CA 2.435 54.578 52.037 0.177 0.000 0.623 84 A CB -1.193 17.705 19.000 -0.171 0.000 0.826 84 A HN 1.142 nan 8.150 nan 0.000 0.444 85 A N -0.844 122.161 122.820 0.308 0.000 1.940 85 A HA -0.168 4.146 4.320 -0.010 0.000 0.219 85 A C 1.960 179.754 177.584 0.349 0.000 1.176 85 A CA 1.783 54.011 52.037 0.319 0.000 0.631 85 A CB -0.467 18.627 19.000 0.157 0.000 0.814 85 A HN 0.483 nan 8.150 nan 0.000 0.446 86 E N 0.352 120.736 120.200 0.306 0.000 2.085 86 E HA -0.203 4.141 4.350 -0.010 0.000 0.194 86 E C 1.814 178.733 176.600 0.531 0.000 0.994 86 E CA 1.623 58.242 56.400 0.365 0.000 0.801 86 E CB -0.504 29.324 29.700 0.213 0.000 0.743 86 E HN 0.726 nan 8.360 nan 0.000 0.453 87 N N -0.138 118.894 118.700 0.553 0.000 2.120 87 N HA -0.123 4.611 4.740 -0.010 0.000 0.188 87 N C 1.696 177.221 175.510 0.025 0.000 1.024 87 N CA 1.051 54.341 53.050 0.400 0.000 0.852 87 N CB -0.362 38.403 38.487 0.463 0.000 1.003 87 N HN 0.073 nan 8.380 nan 0.000 0.424 88 F N 0.978 121.048 119.950 0.200 0.000 2.134 88 F HA -0.065 4.457 4.527 -0.010 0.000 0.299 88 F C 2.519 178.359 175.800 0.066 0.000 1.097 88 F CA 1.037 59.115 58.000 0.130 0.000 1.264 88 F CB -0.221 38.881 39.000 0.170 0.000 1.001 88 F HN -0.009 nan 8.300 nan 0.000 0.479 89 R N 0.560 121.227 120.500 0.279 0.000 2.083 89 R HA -0.189 4.146 4.340 -0.010 0.000 0.237 89 R C 2.307 178.650 176.300 0.070 0.000 1.137 89 R CA 1.473 57.679 56.100 0.177 0.000 0.951 89 R CB -0.551 29.866 30.300 0.195 0.000 0.851 89 R HN 0.271 nan 8.270 nan 0.000 0.434 90 A N 0.191 123.015 122.820 0.006 0.000 1.933 90 A HA -0.080 4.235 4.320 -0.010 0.000 0.218 90 A C 2.254 179.701 177.584 -0.229 0.000 1.175 90 A CA 1.461 53.395 52.037 -0.173 0.000 0.628 90 A CB -0.380 18.364 19.000 -0.426 0.000 0.814 90 A HN 0.242 nan 8.150 nan 0.000 0.444 91 V N -0.067 119.627 119.914 -0.366 0.000 2.307 91 V HA -0.203 3.911 4.120 -0.010 0.000 0.245 91 V C 2.437 178.461 176.094 -0.117 0.000 1.045 91 V CA 1.912 63.951 62.300 -0.434 0.000 1.024 91 V CB -0.663 30.715 31.823 -0.742 0.000 0.651 91 V HN 0.570 nan 8.190 nan 0.000 0.449 92 L N -0.391 120.837 121.223 0.008 0.000 2.395 92 L HA -0.060 4.274 4.340 -0.010 0.000 0.218 92 L C 2.057 178.973 176.870 0.076 0.000 1.130 92 L CA 0.737 55.636 54.840 0.098 0.000 0.826 92 L CB -0.644 41.503 42.059 0.147 0.000 0.941 92 L HN 0.276 nan 8.230 nan 0.000 0.451 93 D N 0.267 120.694 120.400 0.044 0.000 2.221 93 D HA -0.201 4.434 4.640 -0.010 0.000 0.204 93 D C 1.383 177.706 176.300 0.037 0.000 0.982 93 D CA 1.186 55.207 54.000 0.035 0.000 0.857 93 D CB -0.131 40.679 40.800 0.016 0.000 0.934 93 D HN 0.347 nan 8.370 nan 0.000 0.475 94 N N -0.076 118.659 118.700 0.058 0.000 2.389 94 N HA 0.066 4.801 4.740 -0.010 0.000 0.260 94 N C 1.308 176.888 175.510 0.117 0.000 1.191 94 N CA -0.260 52.829 53.050 0.065 0.000 0.885 94 N CB 0.338 38.866 38.487 0.068 0.000 1.162 94 N HN -0.075 nan 8.380 nan 0.000 0.512 95 R N 0.409 120.988 120.500 0.131 0.000 2.133 95 R HA -0.203 4.131 4.340 -0.010 0.000 0.245 95 R C 1.669 178.022 176.300 0.088 0.000 1.137 95 R CA 1.923 58.112 56.100 0.149 0.000 0.947 95 R CB 0.092 30.445 30.300 0.089 0.000 0.865 95 R HN 0.381 nan 8.270 nan 0.000 0.437 96 Q N -0.182 119.635 119.800 0.027 0.000 2.297 96 Q HA -0.158 4.176 4.340 -0.010 0.000 0.208 96 Q C 1.827 177.798 176.000 -0.050 0.000 0.981 96 Q CA 1.135 56.935 55.803 -0.004 0.000 0.876 96 Q CB -0.098 28.634 28.738 -0.009 0.000 0.921 96 Q HN 0.403 nan 8.270 nan 0.000 0.446 97 R N -0.077 120.337 120.500 -0.145 0.000 2.236 97 R HA -0.004 4.331 4.340 -0.010 0.000 0.208 97 R C 0.947 177.071 176.300 -0.293 0.000 1.036 97 R CA 0.606 56.551 56.100 -0.259 0.000 1.001 97 R CB 0.054 30.164 30.300 -0.317 0.000 0.896 97 R HN 0.449 nan 8.270 nan 0.000 0.464 98 H N -0.554 118.590 119.070 0.124 0.000 2.505 98 H HA 0.335 4.885 4.556 -0.010 0.000 0.286 98 H C 1.403 176.656 175.328 -0.124 0.000 1.072 98 H CA 0.198 56.290 56.048 0.073 0.000 1.141 98 H CB 0.537 30.296 29.762 -0.006 0.000 1.550 98 H HN 0.116 nan 8.280 nan 0.000 0.547 99 A N 2.097 124.934 122.820 0.029 0.000 1.972 99 A HA -0.144 4.170 4.320 -0.010 0.000 0.219 99 A C 2.163 179.740 177.584 -0.012 0.000 1.169 99 A CA 0.926 52.962 52.037 -0.001 0.000 0.635 99 A CB -1.026 17.989 19.000 0.025 0.000 0.810 99 A HN 0.721 nan 8.150 nan 0.000 0.446 100 W N -0.726 120.581 121.300 0.011 0.000 2.336 100 W HA -0.029 4.625 4.660 -0.010 0.000 0.277 100 W C 0.146 176.730 176.519 0.109 0.000 1.211 100 W CA 0.464 57.821 57.345 0.021 0.000 1.187 100 W CB -0.662 28.737 29.460 -0.102 0.000 1.132 100 W HN 0.205 nan 8.180 nan 0.000 0.562 101 L N 2.373 123.074 121.223 -0.871 0.000 2.319 101 L HA 0.114 4.449 4.340 -0.010 0.000 0.281 101 L C 1.416 178.077 176.870 -0.348 0.000 1.005 101 L CA -0.254 54.006 54.840 -0.967 0.000 0.828 101 L CB 1.849 43.073 42.059 -1.392 0.000 1.227 101 L HN -0.257 nan 8.230 nan 0.000 0.415 102 E N 2.979 123.060 120.200 -0.197 0.000 2.204 102 E HA -0.165 4.179 4.350 -0.010 0.000 0.194 102 E C 1.757 178.168 176.600 -0.316 0.000 0.989 102 E CA 1.140 57.367 56.400 -0.288 0.000 0.824 102 E CB 0.110 29.534 29.700 -0.459 0.000 0.756 102 E HN 0.696 nan 8.360 nan 0.000 0.477 103 L N -0.308 120.849 121.223 -0.110 0.000 2.042 103 L HA -0.242 4.093 4.340 -0.010 0.000 0.210 103 L C 2.172 179.055 176.870 0.022 0.000 1.076 103 L CA 1.565 56.403 54.840 -0.004 0.000 0.749 103 L CB -0.602 41.541 42.059 0.139 0.000 0.893 103 L HN 0.258 nan 8.230 nan 0.000 0.432 104 A N 0.001 122.896 122.820 0.125 0.000 1.883 104 A HA -0.252 4.063 4.320 -0.010 0.000 0.217 104 A C 1.966 179.595 177.584 0.076 0.000 1.186 104 A CA 1.986 54.151 52.037 0.213 0.000 0.624 104 A CB -0.677 18.421 19.000 0.163 0.000 0.822 104 A HN 0.557 nan 8.150 nan 0.000 0.444 105 N N -0.806 117.882 118.700 -0.020 0.000 2.084 105 N HA -0.193 4.541 4.740 -0.010 0.000 0.190 105 N C 1.997 177.459 175.510 -0.080 0.000 1.030 105 N CA 1.748 54.766 53.050 -0.053 0.000 0.849 105 N CB -0.297 38.132 38.487 -0.096 0.000 1.012 105 N HN 0.559 nan 8.380 nan 0.000 0.423 106 Q N 1.080 120.793 119.800 -0.144 0.000 2.096 106 Q HA 0.072 4.407 4.340 -0.010 0.000 0.204 106 Q C 0.394 176.317 176.000 -0.127 0.000 0.982 106 Q CA 0.707 56.408 55.803 -0.170 0.000 0.850 106 Q CB -0.095 28.488 28.738 -0.259 0.000 0.901 106 Q HN 0.341 nan 8.270 nan 0.000 0.422 107 I N 0.591 121.098 120.570 -0.105 0.000 2.598 107 I HA -0.116 4.049 4.170 -0.010 0.000 0.284 107 I C 0.755 176.839 176.117 -0.056 0.000 1.140 107 I CA -0.173 61.063 61.300 -0.107 0.000 1.420 107 I CB 0.936 38.893 38.000 -0.073 0.000 1.387 107 I HN 0.007 nan 8.210 nan 0.000 0.553 108 V N 4.673 124.548 119.914 -0.065 0.000 2.922 108 V HA 0.087 4.201 4.120 -0.010 0.000 0.242 108 V C 0.150 176.233 176.094 -0.018 0.000 1.094 108 V CA 0.995 63.275 62.300 -0.033 0.000 1.106 108 V CB 0.113 31.916 31.823 -0.033 0.000 0.799 108 V HN 0.845 nan 8.190 nan 0.000 0.474 109 D N -1.874 118.507 120.400 -0.032 0.000 2.803 109 D HA 0.522 5.156 4.640 -0.010 0.000 0.218 109 D C -1.610 174.659 176.300 -0.051 0.000 1.245 109 D CA -0.110 53.879 54.000 -0.020 0.000 0.821 109 D CB 2.538 43.333 40.800 -0.010 0.000 1.626 109 D HN -0.119 nan 8.370 nan 0.000 0.487 110 V N 2.657 122.549 119.914 -0.038 0.000 2.623 110 V HA 0.625 4.739 4.120 -0.010 0.000 0.304 110 V C -0.554 175.531 176.094 -0.014 0.000 1.054 110 V CA -0.676 61.569 62.300 -0.092 0.000 0.882 110 V CB 1.821 33.515 31.823 -0.215 0.000 1.002 110 V HN 0.495 nan 8.190 nan 0.000 0.424 111 K N 2.341 122.736 120.400 -0.010 0.000 2.498 111 K HA 0.831 5.146 4.320 -0.010 0.000 0.254 111 K C -0.793 175.821 176.600 0.023 0.000 0.933 111 K CA -0.415 55.883 56.287 0.019 0.000 0.806 111 K CB 2.314 34.825 32.500 0.018 0.000 1.301 111 K HN 0.876 nan 8.250 nan 0.000 0.432 112 A N 4.453 127.290 122.820 0.028 0.000 2.252 112 A HA 0.337 4.652 4.320 -0.010 0.000 0.309 112 A C 0.547 178.141 177.584 0.017 0.000 1.285 112 A CA -0.470 51.580 52.037 0.021 0.000 0.900 112 A CB -0.094 18.913 19.000 0.012 0.000 1.157 112 A HN 0.840 nan 8.150 nan 0.000 0.536 113 L N 2.093 123.329 121.223 0.022 0.000 2.313 113 L HA 0.093 4.427 4.340 -0.010 0.000 0.214 113 L C 1.012 177.888 176.870 0.010 0.000 1.119 113 L CA 1.092 55.943 54.840 0.018 0.000 0.809 113 L CB -0.473 41.602 42.059 0.026 0.000 0.933 113 L HN 0.879 nan 8.230 nan 0.000 0.449 114 S N -2.925 112.778 115.700 0.005 0.000 2.633 114 S HA 0.175 4.639 4.470 -0.010 0.000 0.271 114 S C 0.097 174.686 174.600 -0.018 0.000 1.112 114 S CA -0.933 57.264 58.200 -0.004 0.000 0.828 114 S CB 1.044 64.244 63.200 0.000 0.000 1.086 114 S HN -0.044 nan 8.310 nan 0.000 0.461 115 K N 0.401 120.784 120.400 -0.028 0.000 2.242 115 K HA -0.155 4.160 4.320 -0.010 0.000 0.206 115 K C 1.726 178.287 176.600 -0.064 0.000 1.045 115 K CA 2.179 58.435 56.287 -0.051 0.000 0.930 115 K CB -0.529 31.945 32.500 -0.043 0.000 0.726 115 K HN 0.859 nan 8.250 nan 0.000 0.462 116 T N -3.346 111.189 114.554 -0.032 0.000 2.975 116 T HA 0.151 4.495 4.350 -0.010 0.000 0.257 116 T C 0.298 175.012 174.700 0.023 0.000 1.003 116 T CA -0.427 61.663 62.100 -0.016 0.000 0.932 116 T CB 0.500 69.365 68.868 -0.006 0.000 1.087 116 T HN -0.023 nan 8.240 nan 0.000 0.512 117 E N 0.823 121.040 120.200 0.029 0.000 2.199 117 E HA 0.645 4.989 4.350 -0.010 0.000 0.269 117 E C -1.799 174.847 176.600 0.076 0.000 0.899 117 E CA -0.898 55.545 56.400 0.071 0.000 0.772 117 E CB 2.622 32.356 29.700 0.056 0.000 1.155 117 E HN 0.204 nan 8.360 nan 0.000 0.408 118 L N 2.257 123.565 121.223 0.142 0.000 2.438 118 L HA 0.294 4.629 4.340 -0.010 0.000 0.270 118 L C -1.354 175.640 176.870 0.206 0.000 0.972 118 L CA -0.289 54.629 54.840 0.129 0.000 0.831 118 L CB 2.003 44.122 42.059 0.099 0.000 1.273 118 L HN 0.471 nan 8.230 nan 0.000 0.405 119 Q N 4.640 124.515 119.800 0.124 0.000 2.325 119 Q HA 0.633 4.967 4.340 -0.010 0.000 0.262 119 Q C -1.448 174.605 176.000 0.089 0.000 0.968 119 Q CA -0.419 55.467 55.803 0.138 0.000 0.877 119 Q CB 1.259 30.044 28.738 0.078 0.000 1.253 119 Q HN 0.710 nan 8.270 nan 0.000 0.448 120 I N 3.255 123.932 120.570 0.178 0.000 2.404 120 I HA 0.356 4.521 4.170 -0.010 0.000 0.293 120 I C 0.027 176.182 176.117 0.063 0.000 0.992 120 I CA -0.739 60.587 61.300 0.043 0.000 1.149 120 I CB 1.941 39.969 38.000 0.045 0.000 1.315 120 I HN 0.584 nan 8.210 nan 0.000 0.446 121 T N 4.899 119.437 114.554 -0.027 0.000 2.888 121 T HA 0.775 5.119 4.350 -0.010 0.000 0.284 121 T C -0.478 174.159 174.700 -0.105 0.000 1.017 121 T CA -0.769 61.317 62.100 -0.024 0.000 1.022 121 T CB 1.560 70.421 68.868 -0.011 0.000 1.013 121 T HN 0.344 nan 8.240 nan 0.000 0.465 122 L N 1.825 122.987 121.223 -0.101 0.000 2.313 122 L HA 0.548 4.883 4.340 -0.010 0.000 0.268 122 L C 1.608 178.438 176.870 -0.066 0.000 1.010 122 L CA -1.270 53.485 54.840 -0.143 0.000 0.814 122 L CB 1.522 43.447 42.059 -0.225 0.000 1.304 122 L HN 0.698 nan 8.230 nan 0.000 0.441 123 K N 0.018 120.377 120.400 -0.068 0.000 2.155 123 K HA 0.004 4.319 4.320 -0.010 0.000 0.203 123 K C 0.290 176.884 176.600 -0.010 0.000 1.052 123 K CA 0.931 57.195 56.287 -0.039 0.000 0.948 123 K CB 0.259 32.728 32.500 -0.051 0.000 0.728 123 K HN 0.760 nan 8.250 nan 0.000 0.448 124 S N -1.767 113.936 115.700 0.006 0.000 2.611 124 S HA 0.520 4.984 4.470 -0.010 0.000 0.268 124 S C -1.401 173.272 174.600 0.122 0.000 1.156 124 S CA -1.103 57.132 58.200 0.058 0.000 0.817 124 S CB 1.581 64.811 63.200 0.049 0.000 1.122 124 S HN 0.044 nan 8.310 nan 0.000 0.466 125 A N 1.429 124.361 122.820 0.187 0.000 2.437 125 A HA 0.547 4.861 4.320 -0.010 0.000 0.303 125 A C -0.954 176.769 177.584 0.232 0.000 1.324 125 A CA -0.197 52.022 52.037 0.302 0.000 0.983 125 A CB -0.897 18.468 19.000 0.608 0.000 1.142 125 A HN 1.038 nan 8.150 nan 0.000 0.541 126 Y N 4.695 125.047 120.300 0.087 0.000 2.478 126 Y HA 0.352 4.896 4.550 -0.010 0.000 0.329 126 Y C 0.713 176.648 175.900 0.058 0.000 0.967 126 Y CA -1.628 56.483 58.100 0.017 0.000 1.255 126 Y CB 0.300 38.737 38.460 -0.039 0.000 1.103 126 Y HN 0.742 nan 8.280 nan 0.000 0.497 127 Y N 5.464 125.591 120.300 -0.288 0.000 2.256 127 Y HA 0.112 4.656 4.550 -0.010 0.000 0.288 127 Y C -1.329 174.395 175.900 -0.293 0.000 1.155 127 Y CA 0.418 58.411 58.100 -0.179 0.000 1.203 127 Y CB -1.650 36.727 38.460 -0.138 0.000 0.980 127 Y HN 0.381 nan 8.280 nan 0.000 0.530 128 P HA -0.021 nan 4.420 nan 0.000 0.253 128 P C 1.281 178.251 177.300 -0.550 0.000 1.281 128 P CA 0.417 62.798 63.100 -1.199 0.000 0.792 128 P CB -0.767 29.879 31.700 -1.757 0.000 1.193 129 F N 1.290 120.933 119.950 -0.511 0.000 2.024 129 F HA -0.337 4.184 4.527 -0.010 0.000 0.296 129 F C 1.644 177.285 175.800 -0.264 0.000 1.137 129 F CA 1.559 59.401 58.000 -0.264 0.000 1.200 129 F CB -0.570 38.220 39.000 -0.349 0.000 0.954 129 F HN -0.210 nan 8.300 nan 0.000 0.497 130 L N 0.560 121.401 121.223 -0.638 0.000 2.042 130 L HA -0.267 4.067 4.340 -0.010 0.000 0.210 130 L C 2.445 179.128 176.870 -0.311 0.000 1.076 130 L CA 1.839 56.284 54.840 -0.659 0.000 0.749 130 L CB -1.132 40.673 42.059 -0.424 0.000 0.893 130 L HN 0.284 nan 8.230 nan 0.000 0.432 131 Q N -0.580 119.122 119.800 -0.163 0.000 2.226 131 Q HA -0.197 4.137 4.340 -0.010 0.000 0.204 131 Q C 2.090 178.040 176.000 -0.085 0.000 0.975 131 Q CA 1.303 57.072 55.803 -0.056 0.000 0.866 131 Q CB -0.046 28.663 28.738 -0.049 0.000 0.915 131 Q HN 0.588 nan 8.270 nan 0.000 0.440 132 E N 0.160 120.319 120.200 -0.068 0.000 2.190 132 E HA -0.042 4.303 4.350 -0.010 0.000 0.191 132 E C 1.881 178.520 176.600 0.065 0.000 0.978 132 E CA 0.175 56.615 56.400 0.067 0.000 0.839 132 E CB 0.127 29.940 29.700 0.189 0.000 0.787 132 E HN 0.290 nan 8.360 nan 0.000 0.473 133 L N 0.679 121.835 121.223 -0.111 0.000 2.127 133 L HA -0.187 4.148 4.340 -0.010 0.000 0.211 133 L C 2.268 179.116 176.870 -0.036 0.000 1.089 133 L CA 0.976 55.733 54.840 -0.138 0.000 0.757 133 L CB -0.219 41.582 42.059 -0.430 0.000 0.899 133 L HN 0.152 nan 8.230 nan 0.000 0.434 134 A N -0.819 121.969 122.820 -0.053 0.000 2.208 134 A HA 0.150 4.465 4.320 -0.010 0.000 0.209 134 A C 1.071 178.653 177.584 -0.003 0.000 1.161 134 A CA -0.142 51.884 52.037 -0.018 0.000 0.782 134 A CB -0.210 18.798 19.000 0.014 0.000 0.816 134 A HN 0.233 nan 8.150 nan 0.000 0.477 135 L N -0.331 120.904 121.223 0.021 0.000 2.483 135 L HA 0.076 4.410 4.340 -0.010 0.000 0.275 135 L C -1.220 175.683 176.870 0.054 0.000 1.220 135 L CA -1.349 53.515 54.840 0.039 0.000 0.833 135 L CB 0.350 42.500 42.059 0.152 0.000 1.102 135 L HN 0.061 nan 8.230 nan 0.000 0.490 136 P HA -0.158 nan 4.420 nan 0.000 0.217 136 P C -0.847 176.461 177.300 0.013 0.000 1.151 136 P CA 1.526 64.654 63.100 0.047 0.000 0.849 136 P CB 0.218 31.956 31.700 0.063 0.000 0.787 137 R N -3.355 117.162 120.500 0.028 0.000 2.710 137 R HA 0.440 4.775 4.340 -0.010 0.000 0.270 137 R C -2.710 173.564 176.300 -0.043 0.000 1.021 137 R CA -1.573 54.471 56.100 -0.094 0.000 0.889 137 R CB -0.215 29.977 30.300 -0.180 0.000 1.243 137 R HN -0.251 nan 8.270 nan 0.000 0.464 138 P HA 0.160 nan 4.420 nan 0.000 0.267 138 P C -0.645 176.207 177.300 -0.747 0.000 1.289 138 P CA 0.110 62.827 63.100 -0.639 0.000 0.866 138 P CB 0.262 31.333 31.700 -1.048 0.000 1.309 139 F N 1.111 120.845 119.950 -0.361 0.000 2.894 139 F HA 0.327 4.848 4.527 -0.010 0.000 0.310 139 F C 1.307 176.665 175.800 -0.737 0.000 1.204 139 F CA -0.436 57.200 58.000 -0.607 0.000 1.290 139 F CB 0.118 38.854 39.000 -0.440 0.000 1.317 139 F HN -0.287 nan 8.300 nan 0.000 0.545 140 R N -0.458 119.696 120.500 -0.576 0.000 2.960 140 R HA 0.664 4.998 4.340 -0.010 0.000 0.249 140 R C -1.425 174.466 176.300 -0.681 0.000 1.192 140 R CA -1.062 54.661 56.100 -0.629 0.000 1.035 140 R CB 1.527 31.773 30.300 -0.090 0.000 1.234 140 R HN -0.025 nan 8.270 nan 0.000 0.493 141 F N 0.907 121.023 119.950 0.278 0.000 2.449 141 F HA 0.495 5.017 4.527 -0.009 0.000 0.342 141 F C 0.101 176.267 175.800 0.610 0.000 1.127 141 F CA -0.672 57.597 58.000 0.449 0.000 0.975 141 F CB 1.327 40.702 39.000 0.625 0.000 1.146 141 F HN 0.198 nan 8.300 nan 0.000 0.444 142 I N 2.429 123.296 120.570 0.495 0.000 2.525 142 I HA 0.725 4.889 4.170 -0.010 0.000 0.301 142 I C -0.021 176.080 176.117 -0.027 0.000 0.992 142 I CA -0.919 60.591 61.300 0.349 0.000 1.162 142 I CB 1.432 39.494 38.000 0.104 0.000 1.332 142 I HN 0.731 nan 8.210 nan 0.000 0.458 143 A N 7.780 130.148 122.820 -0.753 0.000 2.561 143 A HA 0.183 4.498 4.320 -0.010 0.000 0.251 143 A C -1.946 175.348 177.584 -0.483 0.000 1.062 143 A CA -0.642 50.707 52.037 -1.145 0.000 0.761 143 A CB -0.515 17.962 19.000 -0.872 0.000 0.986 143 A HN 0.665 nan 8.150 nan 0.000 0.510 144 P HA -0.172 nan 4.420 nan 0.000 0.221 144 P C 1.656 178.553 177.300 -0.672 0.000 1.145 144 P CA 1.685 64.174 63.100 -1.019 0.000 0.795 144 P CB 0.077 31.318 31.700 -0.764 0.000 0.775 145 S N -1.090 114.397 115.700 -0.355 0.000 2.440 145 S HA -0.181 4.284 4.470 -0.010 0.000 0.238 145 S C 1.583 176.116 174.600 -0.112 0.000 1.010 145 S CA 0.977 59.062 58.200 -0.192 0.000 0.972 145 S CB -0.902 62.218 63.200 -0.133 0.000 0.774 145 S HN 0.142 nan 8.310 nan 0.000 0.501 146 Q N 0.305 120.058 119.800 -0.078 0.000 2.280 146 Q HA 0.391 4.725 4.340 -0.010 0.000 0.201 146 Q C -0.073 176.052 176.000 0.209 0.000 0.890 146 Q CA -0.272 55.559 55.803 0.047 0.000 0.947 146 Q CB -0.334 28.427 28.738 0.038 0.000 1.081 146 Q HN 0.660 nan 8.270 nan 0.000 0.502 147 F N 1.628 121.545 119.950 -0.055 0.000 2.545 147 F HA 0.029 4.551 4.527 -0.009 0.000 0.348 147 F C 1.005 176.760 175.800 -0.075 0.000 1.163 147 F CA -0.065 57.907 58.000 -0.046 0.000 1.331 147 F CB 0.611 39.602 39.000 -0.016 0.000 1.138 147 F HN -0.299 nan 8.300 nan 0.000 0.602 148 K N 2.269 122.724 120.400 0.093 0.000 2.293 148 K HA 0.151 4.465 4.320 -0.010 0.000 0.267 148 K C -0.516 176.072 176.600 -0.021 0.000 1.010 148 K CA -0.686 55.605 56.287 0.007 0.000 0.875 148 K CB 0.942 33.437 32.500 -0.008 0.000 1.106 148 K HN 0.558 nan 8.250 nan 0.000 0.450 149 N N 3.629 122.269 118.700 -0.100 0.000 2.714 149 N HA -0.212 4.523 4.740 -0.010 0.000 0.252 149 N C -0.693 174.787 175.510 -0.050 0.000 1.014 149 N CA 0.982 53.953 53.050 -0.132 0.000 0.735 149 N CB -1.329 37.156 38.487 -0.005 0.000 0.924 149 N HN 0.827 nan 8.380 nan 0.000 0.540 150 H N -3.537 115.637 119.070 0.173 0.000 3.080 150 H HA -0.174 4.377 4.556 -0.010 0.000 0.254 150 H C -0.068 175.400 175.328 0.233 0.000 1.179 150 H CA 1.618 57.826 56.048 0.267 0.000 1.144 150 H CB -0.994 28.868 29.762 0.166 0.000 1.261 150 H HN 0.522 nan 8.280 nan 0.000 0.333 151 E N -0.512 119.747 120.200 0.099 0.000 2.433 151 E HA 0.434 4.778 4.350 -0.010 0.000 0.273 151 E C 1.196 177.579 176.600 -0.361 0.000 0.950 151 E CA 0.216 56.521 56.400 -0.158 0.000 0.796 151 E CB 1.556 31.226 29.700 -0.050 0.000 1.330 151 E HN 0.205 nan 8.360 nan 0.000 0.455 152 T N -3.372 110.943 114.554 -0.397 0.000 2.958 152 T HA 0.024 4.369 4.350 -0.010 0.000 0.256 152 T C 1.697 176.315 174.700 -0.138 0.000 0.983 152 T CA 0.283 62.213 62.100 -0.283 0.000 0.924 152 T CB -0.119 68.588 68.868 -0.268 0.000 1.136 152 T HN 0.500 nan 8.240 nan 0.000 0.506 153 M N 1.308 120.845 119.600 -0.105 0.000 2.435 153 M HA 0.116 4.590 4.480 -0.010 0.000 0.262 153 M C 0.712 176.987 176.300 -0.043 0.000 1.065 153 M CA 1.480 56.750 55.300 -0.050 0.000 1.076 153 M CB -0.499 32.083 32.600 -0.030 0.000 1.403 153 M HN -0.019 nan 8.290 nan 0.000 0.454 154 N N 1.080 119.750 118.700 -0.050 0.000 2.204 154 N HA 0.358 5.092 4.740 -0.010 0.000 0.219 154 N C 0.140 175.626 175.510 -0.040 0.000 1.151 154 N CA 0.841 53.869 53.050 -0.036 0.000 0.867 154 N CB 1.379 39.851 38.487 -0.025 0.000 1.043 154 N HN 0.605 nan 8.380 nan 0.000 0.516 155 G N 1.186 109.951 108.800 -0.057 0.000 2.375 155 G HA2 0.026 3.980 3.960 -0.010 0.000 0.663 155 G HA3 0.026 3.980 3.960 -0.010 0.000 0.663 155 G C -1.143 173.722 174.900 -0.058 0.000 1.391 155 G CA -0.804 44.263 45.100 -0.055 0.000 0.949 155 G HN 0.057 nan 8.290 nan 0.000 0.646 156 I N -1.772 118.768 120.570 -0.050 0.000 3.133 156 I HA 0.718 4.882 4.170 -0.010 0.000 0.311 156 I C 0.756 176.871 176.117 -0.004 0.000 1.072 156 I CA -1.199 60.089 61.300 -0.020 0.000 1.015 156 I CB 1.427 39.413 38.000 -0.024 0.000 1.233 156 I HN 0.789 nan 8.210 nan 0.000 0.473 157 K N 2.427 122.836 120.400 0.015 0.000 2.074 157 K HA 0.436 4.750 4.320 -0.010 0.000 0.214 157 K C 0.641 177.244 176.600 0.004 0.000 1.029 157 K CA 0.688 56.978 56.287 0.005 0.000 0.966 157 K CB -0.355 32.148 32.500 0.005 0.000 0.945 157 K HN 0.762 nan 8.250 nan 0.000 0.453 158 A N 2.364 125.191 122.820 0.011 0.000 2.312 158 A HA 0.321 4.635 4.320 -0.010 0.000 0.326 158 A C -2.378 175.230 177.584 0.040 0.000 1.172 158 A CA -1.646 50.397 52.037 0.011 0.000 0.821 158 A CB 0.337 19.340 19.000 0.005 0.000 1.166 158 A HN 0.194 nan 8.150 nan 0.000 0.493 159 P HA 0.138 nan 4.420 nan 0.000 0.237 159 P C -0.762 176.593 177.300 0.091 0.000 1.788 159 P CA 0.145 63.323 63.100 0.130 0.000 1.061 159 P CB -0.318 31.431 31.700 0.082 0.000 1.967 160 I N 2.000 122.651 120.570 0.135 0.000 2.287 160 I HA 0.315 4.479 4.170 -0.010 0.000 0.290 160 I C 1.244 177.519 176.117 0.264 0.000 1.069 160 I CA -0.151 61.217 61.300 0.114 0.000 1.237 160 I CB 0.524 38.553 38.000 0.049 0.000 1.418 160 I HN 0.141 nan 8.210 nan 0.000 0.481 161 G N 3.751 112.655 108.800 0.173 0.000 2.705 161 G HA2 0.470 4.425 3.960 -0.010 0.000 0.299 161 G HA3 0.470 4.425 3.960 -0.010 0.000 0.299 161 G C 0.633 175.774 174.900 0.401 0.000 1.315 161 G CA -0.062 45.231 45.100 0.322 0.000 1.045 161 G HN 0.507 nan 8.290 nan 0.000 0.517 162 T N -2.811 111.934 114.554 0.318 0.000 3.069 162 T HA 0.354 4.698 4.350 -0.010 0.000 0.252 162 T C 1.197 176.083 174.700 0.310 0.000 1.053 162 T CA 0.539 62.768 62.100 0.216 0.000 0.964 162 T CB 0.129 68.990 68.868 -0.013 0.000 1.005 162 T HN 0.724 nan 8.240 nan 0.000 0.532 163 G N 2.419 111.317 108.800 0.162 0.000 2.653 163 G HA2 0.432 4.386 3.960 -0.010 0.000 0.265 163 G HA3 0.432 4.386 3.960 -0.010 0.000 0.265 163 G C -1.391 173.220 174.900 -0.481 0.000 1.237 163 G CA -1.296 43.782 45.100 -0.036 0.000 0.946 163 G HN 0.095 nan 8.290 nan 0.000 0.522 164 P HA 0.034 nan 4.420 nan 0.000 0.237 164 P C -0.557 176.052 177.300 -1.151 0.000 1.178 164 P CA 0.694 62.961 63.100 -1.388 0.000 0.766 164 P CB 0.196 30.970 31.700 -1.544 0.000 0.876 165 W N -0.357 120.824 121.300 -0.198 0.000 2.864 165 W HA 0.582 5.237 4.660 -0.009 0.000 0.343 165 W C -0.328 176.205 176.519 0.023 0.000 1.109 165 W CA -0.812 56.496 57.345 -0.060 0.000 1.192 165 W CB 1.402 30.806 29.460 -0.093 0.000 1.426 165 W HN -0.376 nan 8.180 nan 0.000 0.529 166 I N 2.845 123.621 120.570 0.344 0.000 2.465 166 I HA 0.243 4.408 4.170 -0.010 0.000 0.291 166 I C -0.476 175.738 176.117 0.162 0.000 1.014 166 I CA -1.083 60.326 61.300 0.183 0.000 1.093 166 I CB 1.560 39.617 38.000 0.094 0.000 1.267 166 I HN 0.209 nan 8.210 nan 0.000 0.431 167 L N 6.555 127.757 121.223 -0.035 0.000 2.385 167 L HA 0.128 4.462 4.340 -0.010 0.000 0.281 167 L C 0.958 177.689 176.870 -0.233 0.000 1.106 167 L CA 0.594 55.180 54.840 -0.423 0.000 0.856 167 L CB 0.981 42.780 42.059 -0.434 0.000 1.186 167 L HN 0.845 nan 8.230 nan 0.000 0.453 168 Q N 3.746 123.414 119.800 -0.220 0.000 2.178 168 Q HA 0.068 4.403 4.340 -0.010 0.000 0.195 168 Q C -0.017 175.936 176.000 -0.077 0.000 0.960 168 Q CA 0.604 56.353 55.803 -0.091 0.000 0.843 168 Q CB 0.585 29.304 28.738 -0.031 0.000 0.927 168 Q HN 0.750 nan 8.270 nan 0.000 0.487 169 E N -0.037 120.114 120.200 -0.081 0.000 2.343 169 E HA 0.369 4.713 4.350 -0.010 0.000 0.278 169 E C -1.768 174.832 176.600 -0.000 0.000 0.910 169 E CA -0.453 55.949 56.400 0.003 0.000 0.757 169 E CB 2.225 31.994 29.700 0.114 0.000 1.218 169 E HN 0.053 nan 8.360 nan 0.000 0.435 170 S N 2.915 118.579 115.700 -0.061 0.000 2.526 170 S HA 0.505 4.969 4.470 -0.010 0.000 0.293 170 S C -1.185 173.236 174.600 -0.299 0.000 1.092 170 S CA -0.810 57.293 58.200 -0.162 0.000 0.980 170 S CB 1.643 64.754 63.200 -0.149 0.000 1.048 170 S HN 0.416 nan 8.310 nan 0.000 0.483 171 K N 2.803 122.878 120.400 -0.541 0.000 2.637 171 K HA 0.280 4.594 4.320 -0.010 0.000 0.248 171 K C -0.869 175.520 176.600 -0.351 0.000 0.971 171 K CA -0.592 55.366 56.287 -0.548 0.000 0.858 171 K CB 0.956 32.880 32.500 -0.960 0.000 1.170 171 K HN 0.632 nan 8.250 nan 0.000 0.443 172 L N 5.136 126.243 121.223 -0.194 0.000 2.747 172 L HA -0.143 4.192 4.340 -0.010 0.000 0.286 172 L C -0.075 176.743 176.870 -0.087 0.000 1.216 172 L CA 1.410 56.184 54.840 -0.109 0.000 0.930 172 L CB -0.233 41.781 42.059 -0.075 0.000 1.216 172 L HN 0.972 nan 8.230 nan 0.000 0.486 173 N N 2.947 121.621 118.700 -0.043 0.000 2.713 173 N HA -0.254 4.480 4.740 -0.010 0.000 0.251 173 N C 0.662 176.177 175.510 0.008 0.000 1.117 173 N CA 1.581 54.629 53.050 -0.004 0.000 0.770 173 N CB -0.509 37.978 38.487 -0.001 0.000 1.137 173 N HN 0.741 nan 8.380 nan 0.000 0.566 174 Q N -1.629 118.148 119.800 -0.038 0.000 2.631 174 Q HA 0.160 4.495 4.340 -0.010 0.000 0.220 174 Q C -0.334 175.766 176.000 0.166 0.000 0.819 174 Q CA 0.506 56.331 55.803 0.035 0.000 0.914 174 Q CB 0.917 29.635 28.738 -0.034 0.000 1.248 174 Q HN 0.466 nan 8.270 nan 0.000 0.629 175 Y N -2.036 118.311 120.300 0.078 0.000 2.677 175 Y HA 0.551 5.095 4.550 -0.010 0.000 0.334 175 Y C -1.998 173.955 175.900 0.088 0.000 1.196 175 Y CA -1.455 56.709 58.100 0.108 0.000 1.059 175 Y CB 1.056 39.567 38.460 0.085 0.000 1.315 175 Y HN -0.216 nan 8.280 nan 0.000 0.455 176 D N 1.429 122.056 120.400 0.378 0.000 2.646 176 D HA 0.560 5.195 4.640 -0.010 0.000 0.245 176 D C -1.311 175.164 176.300 0.292 0.000 1.099 176 D CA -0.455 53.673 54.000 0.214 0.000 0.849 176 D CB 3.211 44.037 40.800 0.044 0.000 1.448 176 D HN 0.462 nan 8.370 nan 0.000 0.489 177 V N 2.645 122.616 119.914 0.094 0.000 2.448 177 V HA 0.452 4.566 4.120 -0.010 0.000 0.295 177 V C -0.510 175.527 176.094 -0.096 0.000 1.025 177 V CA -0.695 61.653 62.300 0.081 0.000 0.859 177 V CB 0.954 32.801 31.823 0.041 0.000 0.988 177 V HN 0.346 nan 8.190 nan 0.000 0.431 178 F N 3.527 123.513 119.950 0.059 0.000 2.470 178 F HA 0.807 5.328 4.527 -0.009 0.000 0.329 178 F C 0.227 176.080 175.800 0.089 0.000 1.072 178 F CA -0.810 57.223 58.000 0.055 0.000 0.989 178 F CB 2.110 41.109 39.000 -0.001 0.000 1.193 178 F HN 0.410 nan 8.300 nan 0.000 0.481 179 V N -0.420 119.706 119.914 0.354 0.000 2.914 179 V HA 0.612 4.727 4.120 -0.010 0.000 0.314 179 V C -0.343 175.979 176.094 0.380 0.000 1.084 179 V CA -1.457 61.025 62.300 0.304 0.000 0.963 179 V CB 1.702 33.613 31.823 0.146 0.000 1.025 179 V HN 0.802 nan 8.190 nan 0.000 0.432 180 R N 2.407 123.073 120.500 0.276 0.000 2.538 180 R HA 0.063 4.397 4.340 -0.010 0.000 0.282 180 R C 0.429 176.678 176.300 -0.085 0.000 1.009 180 R CA 0.331 56.385 56.100 -0.077 0.000 1.063 180 R CB 0.027 30.265 30.300 -0.103 0.000 0.945 180 R HN 1.008 nan 8.270 nan 0.000 0.414 181 N N 3.212 121.795 118.700 -0.195 0.000 2.400 181 N HA -0.061 4.673 4.740 -0.010 0.000 0.267 181 N C 0.121 175.585 175.510 -0.076 0.000 1.208 181 N CA -0.397 52.590 53.050 -0.105 0.000 0.951 181 N CB 0.642 39.050 38.487 -0.132 0.000 1.227 181 N HN 0.570 nan 8.380 nan 0.000 0.488 182 E N 2.130 122.314 120.200 -0.027 0.000 2.427 182 E HA -0.059 4.285 4.350 -0.010 0.000 0.196 182 E C 0.005 176.609 176.600 0.008 0.000 1.028 182 E CA 0.553 56.944 56.400 -0.016 0.000 0.864 182 E CB 0.115 29.813 29.700 -0.003 0.000 0.813 182 E HN 0.640 nan 8.360 nan 0.000 0.514 183 N N 0.392 119.112 118.700 0.033 0.000 2.238 183 N HA -0.034 4.700 4.740 -0.010 0.000 0.222 183 N C -0.061 175.504 175.510 0.092 0.000 1.133 183 N CA -0.178 52.903 53.050 0.053 0.000 0.854 183 N CB 0.238 38.761 38.487 0.060 0.000 1.041 183 N HN 0.103 nan 8.380 nan 0.000 0.510 184 Y N 2.094 122.339 120.300 -0.092 0.000 2.578 184 Y HA -0.105 4.439 4.550 -0.010 0.000 0.339 184 Y C 1.645 177.470 175.900 -0.125 0.000 1.231 184 Y CA -0.601 57.409 58.100 -0.149 0.000 1.461 184 Y CB 0.413 38.694 38.460 -0.298 0.000 1.323 184 Y HN 0.194 nan 8.280 nan 0.000 0.590 185 W N 4.043 124.905 121.300 -0.729 0.000 2.476 185 W HA 0.197 4.851 4.660 -0.010 0.000 0.281 185 W C 0.403 176.496 176.519 -0.711 0.000 1.230 185 W CA 0.642 57.613 57.345 -0.623 0.000 1.287 185 W CB -1.006 28.132 29.460 -0.537 0.000 1.108 185 W HN 0.647 nan 8.180 nan 0.000 0.567 186 G N 1.267 108.918 108.800 -1.915 0.000 2.945 186 G HA2 0.161 4.115 3.960 -0.010 0.000 0.156 186 G HA3 0.161 4.115 3.960 -0.010 0.000 0.156 186 G C -0.443 174.137 174.900 -0.532 0.000 1.375 186 G CA -0.692 43.667 45.100 -1.234 0.000 1.039 186 G HN -0.136 nan 8.290 nan 0.000 0.586 187 E N 0.615 120.642 120.200 -0.289 0.000 2.384 187 E HA 0.149 4.493 4.350 -0.010 0.000 0.266 187 E C -0.359 176.227 176.600 -0.023 0.000 1.012 187 E CA -0.053 56.287 56.400 -0.099 0.000 0.901 187 E CB 1.484 31.155 29.700 -0.048 0.000 0.967 187 E HN 0.144 nan 8.360 nan 0.000 0.435 188 K N 3.931 124.307 120.400 -0.041 0.000 2.297 188 K HA 0.213 4.527 4.320 -0.010 0.000 0.286 188 K C -2.411 174.143 176.600 -0.077 0.000 1.053 188 K CA -1.719 54.532 56.287 -0.060 0.000 0.940 188 K CB 0.266 32.734 32.500 -0.053 0.000 1.019 188 K HN 0.144 nan 8.250 nan 0.000 0.475 189 P HA 0.008 nan 4.420 nan 0.000 0.267 189 P C -0.465 176.833 177.300 -0.004 0.000 1.200 189 P CA 0.032 63.074 63.100 -0.096 0.000 0.772 189 P CB 1.012 32.517 31.700 -0.324 0.000 0.855 190 A N 3.144 126.006 122.820 0.070 0.000 2.132 190 A HA 0.062 4.376 4.320 -0.010 0.000 0.213 190 A C 0.886 178.531 177.584 0.101 0.000 1.154 190 A CA 0.723 52.799 52.037 0.066 0.000 0.753 190 A CB -0.325 18.710 19.000 0.058 0.000 0.826 190 A HN 0.427 nan 8.150 nan 0.000 0.469 191 I N 0.697 121.383 120.570 0.193 0.000 2.396 191 I HA 0.132 4.296 4.170 -0.010 0.000 0.292 191 I C 1.257 177.548 176.117 0.291 0.000 0.999 191 I CA 0.021 61.457 61.300 0.227 0.000 1.310 191 I CB 1.448 39.602 38.000 0.256 0.000 1.404 191 I HN 0.447 nan 8.210 nan 0.000 0.496 192 K N 4.828 125.342 120.400 0.190 0.000 2.367 192 K HA 0.206 4.520 4.320 -0.010 0.000 0.195 192 K C 0.388 177.117 176.600 0.214 0.000 1.060 192 K CA 0.138 56.532 56.287 0.179 0.000 1.022 192 K CB 1.059 33.609 32.500 0.084 0.000 0.894 192 K HN 0.491 nan 8.250 nan 0.000 0.540 193 K N 1.123 121.609 120.400 0.143 0.000 2.525 193 K HA 0.403 4.718 4.320 -0.010 0.000 0.254 193 K C -1.780 174.772 176.600 -0.080 0.000 0.934 193 K CA -0.678 55.651 56.287 0.071 0.000 0.802 193 K CB 1.778 34.296 32.500 0.029 0.000 1.295 193 K HN 0.090 nan 8.250 nan 0.000 0.433 194 I N 2.676 123.149 120.570 -0.161 0.000 2.478 194 I HA 0.233 4.397 4.170 -0.010 0.000 0.287 194 I C -0.688 175.295 176.117 -0.223 0.000 1.042 194 I CA -0.716 60.347 61.300 -0.395 0.000 1.067 194 I CB 2.314 39.783 38.000 -0.884 0.000 1.233 194 I HN 0.463 nan 8.210 nan 0.000 0.431 195 T N 5.930 120.324 114.554 -0.267 0.000 2.771 195 T HA 0.519 4.864 4.350 -0.010 0.000 0.281 195 T C -0.571 173.991 174.700 -0.230 0.000 0.982 195 T CA -0.247 61.788 62.100 -0.108 0.000 0.978 195 T CB 0.484 69.291 68.868 -0.103 0.000 0.930 195 T HN 0.107 nan 8.240 nan 0.000 0.447 196 F N 2.909 122.939 119.950 0.134 0.000 2.334 196 F HA 0.342 4.864 4.527 -0.010 0.000 0.367 196 F C 1.000 176.929 175.800 0.215 0.000 1.115 196 F CA -1.038 57.073 58.000 0.185 0.000 1.116 196 F CB 0.304 39.464 39.000 0.266 0.000 1.230 196 F HN 0.477 nan 8.300 nan 0.000 0.484 197 N N 1.959 120.826 118.700 0.280 0.000 2.497 197 N HA 0.232 4.966 4.740 -0.010 0.000 0.268 197 N C -0.879 174.808 175.510 0.296 0.000 1.171 197 N CA -0.461 52.748 53.050 0.265 0.000 0.948 197 N CB 1.182 39.767 38.487 0.163 0.000 1.069 197 N HN 0.231 nan 8.380 nan 0.000 0.460 198 V N 4.546 124.618 119.914 0.264 0.000 2.405 198 V HA 0.169 4.283 4.120 -0.010 0.000 0.264 198 V C 0.257 176.443 176.094 0.153 0.000 1.048 198 V CA 0.141 62.576 62.300 0.225 0.000 0.966 198 V CB -0.457 31.470 31.823 0.173 0.000 1.015 198 V HN 0.597 nan 8.190 nan 0.000 0.477 199 I N 7.709 128.359 120.570 0.134 0.000 2.521 199 I HA 0.271 4.436 4.170 -0.010 0.000 0.277 199 I C -1.815 174.323 176.117 0.035 0.000 1.054 199 I CA -1.610 59.739 61.300 0.082 0.000 1.117 199 I CB 2.339 40.393 38.000 0.090 0.000 1.217 199 I HN 0.407 nan 8.210 nan 0.000 0.469 200 P HA -0.119 nan 4.420 nan 0.000 0.217 200 P C 0.138 177.416 177.300 -0.037 0.000 1.150 200 P CA 1.145 64.235 63.100 -0.016 0.000 0.832 200 P CB 0.164 31.860 31.700 -0.007 0.000 0.787 201 D N -1.328 119.060 120.400 -0.020 0.000 2.264 201 D HA 0.087 4.722 4.640 -0.010 0.000 0.250 201 D C -1.543 174.738 176.300 -0.033 0.000 1.113 201 D CA -2.327 51.656 54.000 -0.028 0.000 0.871 201 D CB 0.875 41.666 40.800 -0.015 0.000 1.167 201 D HN -0.075 nan 8.370 nan 0.000 0.447 202 P HA -0.094 nan 4.420 nan 0.000 0.217 202 P C 1.164 178.441 177.300 -0.038 0.000 1.150 202 P CA 0.992 64.057 63.100 -0.058 0.000 0.832 202 P CB 0.160 31.810 31.700 -0.083 0.000 0.787 203 T N -0.668 113.864 114.554 -0.036 0.000 2.708 203 T HA -0.121 4.224 4.350 -0.010 0.000 0.266 203 T C 1.731 176.439 174.700 0.013 0.000 1.037 203 T CA 2.125 64.211 62.100 -0.024 0.000 1.146 203 T CB -1.275 67.577 68.868 -0.027 0.000 0.865 203 T HN 0.189 nan 8.240 nan 0.000 0.435 204 T N 1.848 116.411 114.554 0.015 0.000 2.788 204 T HA -0.068 4.276 4.350 -0.010 0.000 0.268 204 T C 2.121 176.856 174.700 0.058 0.000 1.044 204 T CA 0.934 63.055 62.100 0.035 0.000 1.139 204 T CB -0.137 68.747 68.868 0.027 0.000 0.867 204 T HN 0.359 nan 8.240 nan 0.000 0.454 205 R N 0.860 121.392 120.500 0.054 0.000 2.070 205 R HA 0.009 4.343 4.340 -0.010 0.000 0.233 205 R C 2.915 179.298 176.300 0.139 0.000 1.137 205 R CA 1.330 57.479 56.100 0.082 0.000 0.945 205 R CB -0.599 29.731 30.300 0.050 0.000 0.845 205 R HN 0.381 nan 8.270 nan 0.000 0.430 206 A N 0.753 123.651 122.820 0.130 0.000 1.873 206 A HA -0.169 4.145 4.320 -0.010 0.000 0.218 206 A C 2.382 180.147 177.584 0.301 0.000 1.193 206 A CA 1.800 53.980 52.037 0.238 0.000 0.629 206 A CB -0.787 18.253 19.000 0.067 0.000 0.826 206 A HN 0.148 nan 8.150 nan 0.000 0.447 207 V N -0.214 119.805 119.914 0.176 0.000 2.343 207 V HA -0.258 3.856 4.120 -0.010 0.000 0.247 207 V C 3.058 179.221 176.094 0.115 0.000 1.051 207 V CA 1.935 64.323 62.300 0.147 0.000 1.036 207 V CB -1.240 30.635 31.823 0.087 0.000 0.654 207 V HN 0.653 nan 8.190 nan 0.000 0.451 208 A N -0.522 122.362 122.820 0.107 0.000 1.908 208 A HA -0.285 4.030 4.320 -0.010 0.000 0.218 208 A C 2.117 179.733 177.584 0.053 0.000 1.181 208 A CA 2.260 54.340 52.037 0.072 0.000 0.627 208 A CB -0.731 18.318 19.000 0.082 0.000 0.818 208 A HN 0.565 nan 8.150 nan 0.000 0.445 209 F N 0.563 120.499 119.950 -0.023 0.000 2.146 209 F HA -0.079 4.442 4.527 -0.009 0.000 0.298 209 F C 2.175 177.825 175.800 -0.250 0.000 1.096 209 F CA 1.923 59.837 58.000 -0.143 0.000 1.275 209 F CB -0.210 38.676 39.000 -0.191 0.000 1.008 209 F HN 0.344 nan 8.300 nan 0.000 0.480 210 E N -0.477 119.680 120.200 -0.072 0.000 2.058 210 E HA -0.237 4.107 4.350 -0.010 0.000 0.194 210 E C 2.068 178.597 176.600 -0.118 0.000 0.997 210 E CA 2.039 58.388 56.400 -0.085 0.000 0.801 210 E CB -0.305 29.495 29.700 0.166 0.000 0.746 210 E HN 0.524 nan 8.360 nan 0.000 0.450 211 T N -3.307 111.195 114.554 -0.086 0.000 3.118 211 T HA 0.151 4.496 4.350 -0.010 0.000 0.260 211 T C 1.485 176.105 174.700 -0.132 0.000 1.139 211 T CA 0.637 62.693 62.100 -0.075 0.000 1.085 211 T CB 0.472 69.320 68.868 -0.032 0.000 0.934 211 T HN 0.319 nan 8.240 nan 0.000 0.518 212 G N 1.449 110.106 108.800 -0.239 0.000 2.176 212 G HA2 -0.254 3.701 3.960 -0.010 0.000 0.253 212 G HA3 -0.254 3.701 3.960 -0.010 0.000 0.253 212 G C 0.498 175.293 174.900 -0.174 0.000 0.979 212 G CA 0.249 45.188 45.100 -0.267 0.000 0.641 212 G HN 0.504 nan 8.290 nan 0.000 0.530 213 D N -0.200 120.129 120.400 -0.118 0.000 2.311 213 D HA 0.096 4.730 4.640 -0.010 0.000 0.212 213 D C 1.106 177.373 176.300 -0.055 0.000 0.972 213 D CA 1.160 55.120 54.000 -0.066 0.000 0.887 213 D CB 0.359 41.142 40.800 -0.029 0.000 0.915 213 D HN 0.605 nan 8.370 nan 0.000 0.497 214 I N -0.277 120.251 120.570 -0.071 0.000 2.827 214 I HA 0.053 4.218 4.170 -0.010 0.000 0.298 214 I C -0.280 175.816 176.117 -0.033 0.000 1.235 214 I CA -0.544 60.746 61.300 -0.016 0.000 1.021 214 I CB 2.710 40.746 38.000 0.060 0.000 1.259 214 I HN -0.390 nan 8.210 nan 0.000 0.427 215 D N 4.630 125.043 120.400 0.023 0.000 2.392 215 D HA 0.294 4.929 4.640 -0.010 0.000 0.206 215 D C -0.208 176.242 176.300 0.250 0.000 1.046 215 D CA 0.699 54.733 54.000 0.057 0.000 0.865 215 D CB 1.306 42.116 40.800 0.017 0.000 0.969 215 D HN 0.095 nan 8.370 nan 0.000 0.509 216 L N 0.731 122.103 121.223 0.248 0.000 2.549 216 L HA 0.384 4.718 4.340 -0.010 0.000 0.259 216 L C -1.941 175.025 176.870 0.160 0.000 0.934 216 L CA -0.488 54.467 54.840 0.191 0.000 0.865 216 L CB 2.443 44.586 42.059 0.139 0.000 1.352 216 L HN -0.231 nan 8.230 nan 0.000 0.410 217 L N 4.163 125.443 121.223 0.094 0.000 2.436 217 L HA 0.497 4.831 4.340 -0.010 0.000 0.268 217 L C -1.692 175.262 176.870 0.141 0.000 0.974 217 L CA -0.569 54.336 54.840 0.110 0.000 0.826 217 L CB 2.454 44.539 42.059 0.045 0.000 1.291 217 L HN 0.518 nan 8.230 nan 0.000 0.406 218 Y N 2.636 122.959 120.300 0.039 0.000 2.332 218 Y HA 0.723 5.267 4.550 -0.009 0.000 0.325 218 Y C -0.209 175.718 175.900 0.045 0.000 1.054 218 Y CA -0.407 57.697 58.100 0.008 0.000 1.119 218 Y CB 1.981 40.393 38.460 -0.080 0.000 1.168 218 Y HN 0.630 nan 8.280 nan 0.000 0.439 219 G N 4.813 113.668 108.800 0.092 0.000 2.356 219 G HA2 0.088 4.042 3.960 -0.010 0.000 0.294 219 G HA3 0.088 4.042 3.960 -0.010 0.000 0.294 219 G C -1.630 173.237 174.900 -0.055 0.000 1.423 219 G CA -0.995 44.160 45.100 0.091 0.000 0.806 219 G HN 0.786 nan 8.290 nan 0.000 0.527 220 N N -0.953 117.723 118.700 -0.039 0.000 2.318 220 N HA 0.131 4.866 4.740 -0.010 0.000 0.283 220 N C 0.961 176.387 175.510 -0.140 0.000 1.306 220 N CA 0.533 53.533 53.050 -0.083 0.000 0.941 220 N CB 0.536 38.999 38.487 -0.040 0.000 1.059 220 N HN 0.473 nan 8.380 nan 0.000 0.496 221 E N -0.775 119.346 120.200 -0.132 0.000 2.268 221 E HA 0.013 4.358 4.350 -0.010 0.000 0.195 221 E C 1.650 178.163 176.600 -0.145 0.000 0.995 221 E CA 1.110 57.420 56.400 -0.150 0.000 0.836 221 E CB -0.595 29.029 29.700 -0.126 0.000 0.763 221 E HN 0.743 nan 8.360 nan 0.000 0.491 222 G N 0.468 109.185 108.800 -0.137 0.000 2.985 222 G HA2 -0.012 3.943 3.960 -0.010 0.000 0.209 222 G HA3 -0.012 3.943 3.960 -0.010 0.000 0.209 222 G C 1.219 176.024 174.900 -0.158 0.000 1.165 222 G CA -0.051 44.963 45.100 -0.143 0.000 0.776 222 G HN 0.182 nan 8.290 nan 0.000 0.541 223 L N 0.349 121.478 121.223 -0.157 0.000 2.012 223 L HA 0.202 4.536 4.340 -0.010 0.000 0.210 223 L C 0.941 177.747 176.870 -0.107 0.000 1.073 223 L CA 1.784 56.539 54.840 -0.141 0.000 0.748 223 L CB -0.129 41.861 42.059 -0.116 0.000 0.891 223 L HN 0.342 nan 8.230 nan 0.000 0.431 224 L N -6.413 114.746 121.223 -0.106 0.000 2.671 224 L HA 0.602 4.936 4.340 -0.010 0.000 0.259 224 L C -2.715 174.078 176.870 -0.128 0.000 1.021 224 L CA -1.971 52.813 54.840 -0.093 0.000 0.871 224 L CB 0.834 42.860 42.059 -0.055 0.000 1.472 224 L HN -0.360 nan 8.230 nan 0.000 0.410 225 P HA 0.082 nan 4.420 nan 0.000 0.265 225 P C 0.362 177.536 177.300 -0.210 0.000 1.187 225 P CA -0.231 62.762 63.100 -0.178 0.000 0.766 225 P CB 0.526 32.107 31.700 -0.198 0.000 0.820 226 L N 2.784 123.884 121.223 -0.205 0.000 2.217 226 L HA -0.112 4.222 4.340 -0.010 0.000 0.211 226 L C 1.789 178.455 176.870 -0.339 0.000 1.107 226 L CA 1.808 56.551 54.840 -0.161 0.000 0.783 226 L CB -1.317 40.731 42.059 -0.018 0.000 0.919 226 L HN 0.431 nan 8.230 nan 0.000 0.442 227 D N -2.521 117.406 120.400 -0.788 0.000 2.183 227 D HA -0.143 4.492 4.640 -0.010 0.000 0.203 227 D C 1.772 177.783 176.300 -0.482 0.000 0.969 227 D CA 1.396 54.794 54.000 -1.003 0.000 0.842 227 D CB -0.824 39.243 40.800 -1.221 0.000 0.957 227 D HN 0.172 nan 8.370 nan 0.000 0.484 228 T N 0.127 114.412 114.554 -0.448 0.000 2.708 228 T HA -0.121 4.223 4.350 -0.010 0.000 0.266 228 T C 1.496 175.774 174.700 -0.703 0.000 1.037 228 T CA 1.065 62.810 62.100 -0.591 0.000 1.146 228 T CB -0.691 67.820 68.868 -0.594 0.000 0.865 228 T HN 0.179 nan 8.240 nan 0.000 0.435 229 F N 2.256 121.888 119.950 -0.529 0.000 2.126 229 F HA -0.105 4.416 4.527 -0.010 0.000 0.299 229 F C 2.453 178.159 175.800 -0.156 0.000 1.096 229 F CA 1.150 58.956 58.000 -0.324 0.000 1.255 229 F CB -0.583 38.302 39.000 -0.191 0.000 0.997 229 F HN 0.149 nan 8.300 nan 0.000 0.479 230 A N 0.459 123.245 122.820 -0.057 0.000 1.902 230 A HA -0.214 4.100 4.320 -0.010 0.000 0.217 230 A C 2.372 179.906 177.584 -0.084 0.000 1.181 230 A CA 1.719 53.746 52.037 -0.018 0.000 0.623 230 A CB -0.874 18.195 19.000 0.117 0.000 0.818 230 A HN 0.500 nan 8.150 nan 0.000 0.443 231 R N -1.629 118.809 120.500 -0.102 0.000 2.075 231 R HA -0.116 4.218 4.340 -0.010 0.000 0.232 231 R C 1.707 178.083 176.300 0.127 0.000 1.126 231 R CA 1.620 57.713 56.100 -0.011 0.000 0.963 231 R CB -0.377 29.906 30.300 -0.029 0.000 0.858 231 R HN 0.396 nan 8.270 nan 0.000 0.435 232 F N 1.230 121.126 119.950 -0.090 0.000 2.171 232 F HA -0.137 4.385 4.527 -0.009 0.000 0.300 232 F C 2.720 178.445 175.800 -0.125 0.000 1.090 232 F CA 1.471 59.477 58.000 0.009 0.000 1.293 232 F CB -1.091 37.827 39.000 -0.137 0.000 1.013 232 F HN 0.193 nan 8.300 nan 0.000 0.486 233 S N -0.720 114.893 115.700 -0.146 0.000 2.474 233 S HA -0.136 4.328 4.470 -0.010 0.000 0.235 233 S C 1.529 176.084 174.600 -0.075 0.000 0.997 233 S CA 0.680 58.748 58.200 -0.219 0.000 0.949 233 S CB -0.323 62.668 63.200 -0.348 0.000 0.766 233 S HN 0.390 nan 8.310 nan 0.000 0.517 234 Q N 1.119 120.902 119.800 -0.030 0.000 2.408 234 Q HA 0.245 4.580 4.340 -0.010 0.000 0.205 234 Q C 0.086 176.069 176.000 -0.028 0.000 0.919 234 Q CA 0.101 55.894 55.803 -0.017 0.000 0.932 234 Q CB -0.379 28.356 28.738 -0.005 0.000 1.058 234 Q HN 0.569 nan 8.270 nan 0.000 0.517 235 N N 2.297 120.977 118.700 -0.034 0.000 2.415 235 N HA 0.095 4.829 4.740 -0.010 0.000 0.246 235 N C -2.149 173.272 175.510 -0.149 0.000 1.078 235 N CA -1.890 51.079 53.050 -0.136 0.000 0.942 235 N CB 1.457 39.775 38.487 -0.283 0.000 1.140 235 N HN -0.183 nan 8.380 nan 0.000 0.501 236 P HA 0.020 nan 4.420 nan 0.000 0.234 236 P C 0.538 177.792 177.300 -0.076 0.000 1.167 236 P CA 0.532 63.595 63.100 -0.062 0.000 0.763 236 P CB 0.229 31.903 31.700 -0.044 0.000 0.835 237 A N -2.190 120.507 122.820 -0.205 0.000 2.209 237 A HA -0.060 4.255 4.320 -0.010 0.000 0.212 237 A C 0.202 177.832 177.584 0.077 0.000 1.158 237 A CA 0.949 52.887 52.037 -0.166 0.000 0.742 237 A CB -0.825 17.977 19.000 -0.331 0.000 0.790 237 A HN 0.079 nan 8.150 nan 0.000 0.472 238 Y N -1.148 119.172 120.300 0.032 0.000 2.485 238 Y HA 0.416 4.960 4.550 -0.010 0.000 0.345 238 Y C 0.142 176.095 175.900 0.089 0.000 0.998 238 Y CA -2.157 55.989 58.100 0.077 0.000 1.059 238 Y CB 0.674 39.123 38.460 -0.019 0.000 1.234 238 Y HN 0.290 nan 8.280 nan 0.000 0.461 239 H N 2.002 121.181 119.070 0.182 0.000 2.489 239 H HA 0.512 5.062 4.556 -0.009 0.000 0.322 239 H C -0.845 174.495 175.328 0.020 0.000 1.091 239 H CA -0.189 55.907 56.048 0.080 0.000 1.291 239 H CB 1.234 31.037 29.762 0.069 0.000 1.436 239 H HN 0.785 nan 8.280 nan 0.000 0.480 240 T N 2.364 116.684 114.554 -0.389 0.000 2.906 240 T HA 0.524 4.868 4.350 -0.010 0.000 0.295 240 T C -0.902 173.611 174.700 -0.312 0.000 1.061 240 T CA -1.013 60.903 62.100 -0.307 0.000 1.000 240 T CB 2.666 71.319 68.868 -0.358 0.000 1.103 240 T HN 0.725 nan 8.240 nan 0.000 0.486 241 Q N 1.277 121.061 119.800 -0.026 0.000 2.418 241 Q HA 0.713 5.047 4.340 -0.010 0.000 0.282 241 Q C -1.668 174.447 176.000 0.190 0.000 1.044 241 Q CA -1.111 54.725 55.803 0.056 0.000 0.813 241 Q CB 2.601 31.359 28.738 0.032 0.000 1.428 241 Q HN 0.613 nan 8.270 nan 0.000 0.402 242 L N 1.599 122.908 121.223 0.143 0.000 2.381 242 L HA 0.503 4.838 4.340 -0.010 0.000 0.274 242 L C -0.065 176.773 176.870 -0.054 0.000 0.988 242 L CA -0.747 54.100 54.840 0.013 0.000 0.824 242 L CB 2.296 44.360 42.059 0.009 0.000 1.263 242 L HN 0.889 nan 8.230 nan 0.000 0.410 243 S N 2.131 117.636 115.700 -0.324 0.000 2.608 243 S HA 0.330 4.794 4.470 -0.010 0.000 0.261 243 S C 0.102 174.502 174.600 -0.334 0.000 1.314 243 S CA -0.787 56.993 58.200 -0.700 0.000 0.992 243 S CB 0.992 63.450 63.200 -1.236 0.000 0.935 243 S HN 0.515 nan 8.310 nan 0.000 0.564 244 Q N 0.743 120.367 119.800 -0.293 0.000 2.584 244 Q HA 0.283 4.618 4.340 -0.010 0.000 0.235 244 Q C -2.269 173.624 176.000 -0.178 0.000 1.079 244 Q CA -1.439 54.258 55.803 -0.177 0.000 0.977 244 Q CB -0.888 27.769 28.738 -0.134 0.000 1.293 244 Q HN 0.505 nan 8.270 nan 0.000 0.553 245 P HA -0.061 nan 4.420 nan 0.000 0.262 245 P C 0.282 177.509 177.300 -0.121 0.000 1.182 245 P CA 0.723 63.743 63.100 -0.134 0.000 0.761 245 P CB 0.191 31.692 31.700 -0.332 0.000 0.795 246 I N -0.148 120.383 120.570 -0.064 0.000 4.312 246 I HA 0.443 4.608 4.170 -0.010 0.000 0.324 246 I C 0.386 176.518 176.117 0.025 0.000 1.298 246 I CA 0.357 61.640 61.300 -0.029 0.000 1.231 246 I CB 0.569 38.553 38.000 -0.027 0.000 1.152 246 I HN 0.180 nan 8.210 nan 0.000 0.421 247 E N 0.460 120.688 120.200 0.047 0.000 2.380 247 E HA 0.387 4.732 4.350 -0.010 0.000 0.281 247 E C -1.277 175.388 176.600 0.108 0.000 0.999 247 E CA -0.598 55.841 56.400 0.065 0.000 0.800 247 E CB 2.106 31.834 29.700 0.048 0.000 1.228 247 E HN 0.090 nan 8.360 nan 0.000 0.436 248 T N 1.393 115.976 114.554 0.048 0.000 2.875 248 T HA 0.405 4.749 4.350 -0.010 0.000 0.284 248 T C -0.645 174.002 174.700 -0.088 0.000 0.995 248 T CA -0.589 61.526 62.100 0.025 0.000 1.060 248 T CB 1.273 70.084 68.868 -0.095 0.000 0.967 248 T HN 0.285 nan 8.240 nan 0.000 0.476 249 V N 5.586 125.445 119.914 -0.091 0.000 2.435 249 V HA 0.882 4.996 4.120 -0.010 0.000 0.290 249 V C -0.620 175.451 176.094 -0.040 0.000 1.030 249 V CA -0.805 61.471 62.300 -0.040 0.000 0.881 249 V CB 0.902 32.724 31.823 -0.001 0.000 0.983 249 V HN 0.982 nan 8.190 nan 0.000 0.445 250 M N 5.681 125.303 119.600 0.037 0.000 2.721 250 M HA 0.609 5.083 4.480 -0.010 0.000 0.271 250 M C -2.156 174.198 176.300 0.091 0.000 1.259 250 M CA -0.901 54.417 55.300 0.030 0.000 0.835 250 M CB 2.258 34.840 32.600 -0.030 0.000 1.689 250 M HN 0.505 nan 8.290 nan 0.000 0.470 251 L N 1.956 123.194 121.223 0.025 0.000 2.334 251 L HA 0.777 5.111 4.340 -0.010 0.000 0.277 251 L C 0.169 177.140 176.870 0.169 0.000 1.075 251 L CA -0.820 54.007 54.840 -0.021 0.000 0.804 251 L CB 1.519 43.486 42.059 -0.153 0.000 1.174 251 L HN 0.905 nan 8.230 nan 0.000 0.438 252 A N 4.558 127.475 122.820 0.161 0.000 2.290 252 A HA 0.718 5.032 4.320 -0.010 0.000 0.310 252 A C -0.508 177.127 177.584 0.085 0.000 1.202 252 A CA -0.501 51.640 52.037 0.174 0.000 0.837 252 A CB 0.488 19.547 19.000 0.099 0.000 1.139 252 A HN 0.654 nan 8.150 nan 0.000 0.509 253 L N 2.203 123.424 121.223 -0.002 0.000 2.317 253 L HA 0.361 4.695 4.340 -0.010 0.000 0.281 253 L C 0.189 177.050 176.870 -0.015 0.000 1.024 253 L CA -0.961 53.876 54.840 -0.006 0.000 0.810 253 L CB 1.320 43.333 42.059 -0.077 0.000 1.240 253 L HN 0.704 nan 8.230 nan 0.000 0.427 254 N N 1.342 120.021 118.700 -0.035 0.000 2.439 254 N HA 0.021 4.755 4.740 -0.010 0.000 0.243 254 N C 0.998 176.412 175.510 -0.160 0.000 1.088 254 N CA -0.121 52.820 53.050 -0.181 0.000 0.940 254 N CB 1.093 39.328 38.487 -0.421 0.000 1.180 254 N HN 0.729 nan 8.380 nan 0.000 0.505 255 T N 0.046 114.513 114.554 -0.146 0.000 3.113 255 T HA 0.034 4.378 4.350 -0.010 0.000 0.263 255 T C 1.295 175.923 174.700 -0.120 0.000 1.143 255 T CA 0.652 62.679 62.100 -0.122 0.000 1.090 255 T CB 0.017 68.813 68.868 -0.119 0.000 0.922 255 T HN 0.342 nan 8.240 nan 0.000 0.521 256 A N 0.327 123.055 122.820 -0.152 0.000 2.275 256 A HA 0.385 4.700 4.320 -0.010 0.000 0.212 256 A C 0.836 178.348 177.584 -0.121 0.000 1.201 256 A CA -0.153 51.802 52.037 -0.137 0.000 0.843 256 A CB -0.069 18.836 19.000 -0.158 0.000 0.873 256 A HN 0.517 nan 8.150 nan 0.000 0.492 257 K N -0.066 120.259 120.400 -0.124 0.000 2.464 257 K HA 0.628 4.942 4.320 -0.010 0.000 0.253 257 K C -0.512 176.054 176.600 -0.057 0.000 0.933 257 K CA -0.573 55.656 56.287 -0.097 0.000 0.801 257 K CB 1.881 34.296 32.500 -0.141 0.000 1.271 257 K HN 0.129 nan 8.250 nan 0.000 0.430 258 A N 3.584 126.396 122.820 -0.013 0.000 2.483 258 A HA 0.253 4.568 4.320 -0.010 0.000 0.238 258 A C -1.761 175.827 177.584 0.005 0.000 1.070 258 A CA -0.815 51.243 52.037 0.035 0.000 0.770 258 A CB -0.100 18.956 19.000 0.094 0.000 1.008 258 A HN 0.696 nan 8.150 nan 0.000 0.497 259 P HA 0.020 nan 4.420 nan 0.000 0.261 259 P C 0.974 178.251 177.300 -0.039 0.000 1.268 259 P CA 0.934 64.040 63.100 0.010 0.000 0.833 259 P CB -0.093 31.483 31.700 -0.206 0.000 1.231 260 T N -1.566 112.945 114.554 -0.070 0.000 3.098 260 T HA -0.116 4.228 4.350 -0.010 0.000 0.266 260 T C 1.443 176.107 174.700 -0.060 0.000 1.145 260 T CA 0.818 62.873 62.100 -0.076 0.000 1.092 260 T CB -1.126 67.692 68.868 -0.083 0.000 0.908 260 T HN 0.143 nan 8.240 nan 0.000 0.526 261 N N 1.538 120.215 118.700 -0.038 0.000 2.512 261 N HA -0.078 4.656 4.740 -0.010 0.000 0.183 261 N C 0.113 175.620 175.510 -0.006 0.000 1.073 261 N CA 0.266 53.297 53.050 -0.033 0.000 0.911 261 N CB -0.335 38.135 38.487 -0.029 0.000 0.964 261 N HN 0.575 nan 8.380 nan 0.000 0.447 262 E N 0.449 120.663 120.200 0.024 0.000 2.194 262 E HA 0.067 4.411 4.350 -0.010 0.000 0.284 262 E C 0.727 177.338 176.600 0.018 0.000 1.035 262 E CA -0.523 55.907 56.400 0.049 0.000 0.836 262 E CB 1.734 31.515 29.700 0.135 0.000 1.070 262 E HN 0.032 nan 8.360 nan 0.000 0.401 263 L N 4.330 125.559 121.223 0.010 0.000 2.051 263 L HA -0.273 4.061 4.340 -0.010 0.000 0.214 263 L C 2.014 178.888 176.870 0.007 0.000 1.076 263 L CA 2.506 57.344 54.840 -0.004 0.000 0.758 263 L CB -0.410 41.649 42.059 0.000 0.000 0.890 263 L HN 0.698 nan 8.230 nan 0.000 0.433 264 A N -1.552 121.292 122.820 0.040 0.000 1.969 264 A HA -0.084 4.230 4.320 -0.010 0.000 0.218 264 A C 2.230 179.838 177.584 0.040 0.000 1.169 264 A CA 1.629 53.700 52.037 0.057 0.000 0.635 264 A CB -0.903 18.151 19.000 0.089 0.000 0.810 264 A HN 0.321 nan 8.150 nan 0.000 0.445 265 V N 0.204 120.129 119.914 0.019 0.000 2.307 265 V HA -0.254 3.860 4.120 -0.010 0.000 0.245 265 V C 2.610 178.665 176.094 -0.065 0.000 1.045 265 V CA 2.143 64.408 62.300 -0.057 0.000 1.024 265 V CB -0.797 30.954 31.823 -0.120 0.000 0.651 265 V HN 0.535 nan 8.190 nan 0.000 0.449 266 R N -0.071 120.393 120.500 -0.060 0.000 2.096 266 R HA -0.187 4.147 4.340 -0.010 0.000 0.235 266 R C 2.265 178.509 176.300 -0.093 0.000 1.127 266 R CA 1.679 57.731 56.100 -0.080 0.000 0.968 266 R CB -0.354 29.894 30.300 -0.087 0.000 0.861 266 R HN 0.633 nan 8.270 nan 0.000 0.440 267 E N 0.711 120.868 120.200 -0.073 0.000 2.058 267 E HA -0.194 4.150 4.350 -0.010 0.000 0.194 267 E C 2.121 178.693 176.600 -0.046 0.000 0.997 267 E CA 1.321 57.661 56.400 -0.099 0.000 0.801 267 E CB -0.148 29.547 29.700 -0.009 0.000 0.746 267 E HN 0.367 nan 8.360 nan 0.000 0.450 268 A N 1.258 124.117 122.820 0.065 0.000 1.902 268 A HA -0.157 4.157 4.320 -0.010 0.000 0.217 268 A C 2.225 179.852 177.584 0.072 0.000 1.181 268 A CA 1.068 53.191 52.037 0.145 0.000 0.623 268 A CB -0.702 18.337 19.000 0.065 0.000 0.818 268 A HN 0.132 nan 8.150 nan 0.000 0.443 269 L N -0.166 121.048 121.223 -0.015 0.000 2.079 269 L HA -0.210 4.125 4.340 -0.010 0.000 0.210 269 L C 2.142 178.991 176.870 -0.036 0.000 1.081 269 L CA 1.248 56.069 54.840 -0.032 0.000 0.752 269 L CB -0.696 41.323 42.059 -0.067 0.000 0.896 269 L HN 0.448 nan 8.230 nan 0.000 0.433 270 N N -0.814 117.823 118.700 -0.105 0.000 2.453 270 N HA -0.148 4.586 4.740 -0.010 0.000 0.183 270 N C 1.386 176.790 175.510 -0.176 0.000 1.041 270 N CA 1.063 54.008 53.050 -0.176 0.000 0.900 270 N CB 0.127 38.442 38.487 -0.287 0.000 0.961 270 N HN 0.378 nan 8.380 nan 0.000 0.443 271 Y N 0.031 120.337 120.300 0.010 0.000 2.478 271 Y HA 0.270 4.821 4.550 0.001 0.000 0.261 271 Y C 2.035 177.982 175.900 0.079 0.000 1.127 271 Y CA -0.233 57.884 58.100 0.029 0.000 1.288 271 Y CB 0.037 38.491 38.460 -0.011 0.000 1.084 271 Y HN -0.018 nan 8.280 nan 0.000 0.530 272 A N -0.493 122.455 122.820 0.213 0.000 2.072 272 A HA 0.163 4.478 4.320 -0.010 0.000 0.216 272 A C 0.717 178.464 177.584 0.272 0.000 1.156 272 A CA 0.401 52.559 52.037 0.201 0.000 0.701 272 A CB -0.361 18.698 19.000 0.098 0.000 0.816 272 A HN 0.012 nan 8.150 nan 0.000 0.458 273 V N 1.951 121.975 119.914 0.183 0.000 2.407 273 V HA 0.175 4.289 4.120 -0.010 0.000 0.278 273 V C -0.140 175.907 176.094 -0.079 0.000 1.037 273 V CA -0.813 61.512 62.300 0.041 0.000 0.900 273 V CB 1.197 33.010 31.823 -0.016 0.000 0.983 273 V HN 0.487 nan 8.190 nan 0.000 0.459 274 N N 4.492 122.922 118.700 -0.451 0.000 2.555 274 N HA 0.165 4.899 4.740 -0.010 0.000 0.244 274 N C 0.912 176.216 175.510 -0.343 0.000 1.114 274 N CA -0.015 52.559 53.050 -0.793 0.000 0.963 274 N CB 0.656 38.350 38.487 -1.321 0.000 1.276 274 N HN 0.584 nan 8.380 nan 0.000 0.510 275 K N 2.107 122.390 120.400 -0.195 0.000 2.097 275 K HA -0.152 4.162 4.320 -0.010 0.000 0.205 275 K C 1.471 177.995 176.600 -0.127 0.000 1.050 275 K CA 1.089 57.299 56.287 -0.129 0.000 0.938 275 K CB 0.184 32.629 32.500 -0.092 0.000 0.718 275 K HN 0.273 nan 8.250 nan 0.000 0.442 276 K N 1.092 121.418 120.400 -0.123 0.000 2.026 276 K HA -0.109 4.205 4.320 -0.010 0.000 0.208 276 K C 2.231 178.758 176.600 -0.122 0.000 1.048 276 K CA 1.696 57.924 56.287 -0.099 0.000 0.929 276 K CB -0.457 32.002 32.500 -0.068 0.000 0.713 276 K HN 0.003 nan 8.250 nan 0.000 0.439 277 S N 0.062 115.664 115.700 -0.162 0.000 2.368 277 S HA -0.113 4.351 4.470 -0.010 0.000 0.225 277 S C 1.894 176.399 174.600 -0.158 0.000 1.030 277 S CA 1.281 59.384 58.200 -0.162 0.000 0.999 277 S CB -0.395 62.690 63.200 -0.193 0.000 0.844 277 S HN 0.453 nan 8.310 nan 0.000 0.459 278 L N 0.561 121.689 121.223 -0.158 0.000 2.046 278 L HA -0.030 4.304 4.340 -0.010 0.000 0.208 278 L C 2.168 178.956 176.870 -0.137 0.000 1.077 278 L CA 1.677 56.435 54.840 -0.137 0.000 0.747 278 L CB -0.348 41.643 42.059 -0.114 0.000 0.896 278 L HN 0.386 nan 8.230 nan 0.000 0.432 279 I N 0.169 120.665 120.570 -0.123 0.000 2.252 279 I HA -0.283 3.881 4.170 -0.010 0.000 0.245 279 I C 2.057 178.093 176.117 -0.135 0.000 1.102 279 I CA 1.253 62.487 61.300 -0.110 0.000 1.385 279 I CB -0.481 37.469 38.000 -0.084 0.000 1.064 279 I HN 0.299 nan 8.210 nan 0.000 0.414 280 D N 0.667 120.982 120.400 -0.142 0.000 2.117 280 D HA -0.149 4.485 4.640 -0.010 0.000 0.197 280 D C 1.908 178.021 176.300 -0.310 0.000 0.987 280 D CA 1.187 55.085 54.000 -0.170 0.000 0.829 280 D CB -0.338 40.386 40.800 -0.128 0.000 0.961 280 D HN 0.338 nan 8.370 nan 0.000 0.460 281 N N -0.143 118.379 118.700 -0.297 0.000 2.305 281 N HA 0.033 4.767 4.740 -0.010 0.000 0.179 281 N C 1.534 176.746 175.510 -0.498 0.000 1.019 281 N CA 0.933 53.764 53.050 -0.366 0.000 0.869 281 N CB 0.260 38.617 38.487 -0.218 0.000 1.000 281 N HN 0.085 nan 8.380 nan 0.000 0.431 282 A N 0.195 122.821 122.820 -0.323 0.000 2.035 282 A HA 0.278 4.592 4.320 -0.010 0.000 0.208 282 A C 1.800 179.334 177.584 -0.084 0.000 1.206 282 A CA 0.165 52.088 52.037 -0.190 0.000 0.773 282 A CB 0.048 18.976 19.000 -0.121 0.000 0.878 282 A HN 0.117 nan 8.150 nan 0.000 0.469 283 L N -2.593 118.566 121.223 -0.107 0.000 2.693 283 L HA 0.213 4.547 4.340 -0.010 0.000 0.235 283 L C -0.127 176.828 176.870 0.142 0.000 1.127 283 L CA -0.151 54.706 54.840 0.028 0.000 0.914 283 L CB -0.148 41.888 42.059 -0.037 0.000 1.193 283 L HN 0.426 nan 8.230 nan 0.000 0.502 284 Y N 0.610 120.887 120.300 -0.039 0.000 3.825 284 Y HA -0.258 4.287 4.550 -0.008 0.000 0.221 284 Y C 1.530 177.434 175.900 0.006 0.000 1.195 284 Y CA 0.724 58.816 58.100 -0.014 0.000 1.699 284 Y CB -2.204 36.252 38.460 -0.006 0.000 1.531 284 Y HN 0.417 nan 8.280 nan 0.000 0.640 285 G N -1.043 107.780 108.800 0.038 0.000 2.153 285 G HA2 -0.356 3.598 3.960 -0.010 0.000 0.252 285 G HA3 -0.356 3.598 3.960 -0.010 0.000 0.252 285 G C 0.815 175.750 174.900 0.058 0.000 0.994 285 G CA 1.040 46.161 45.100 0.035 0.000 0.698 285 G HN 1.129 nan 8.290 nan 0.000 0.521 286 T N -3.096 111.487 114.554 0.049 0.000 3.129 286 T HA 0.412 4.756 4.350 -0.010 0.000 0.251 286 T C 0.794 175.462 174.700 -0.053 0.000 1.117 286 T CA 1.144 63.239 62.100 -0.008 0.000 1.034 286 T CB 0.431 69.237 68.868 -0.103 0.000 0.968 286 T HN 0.588 nan 8.240 nan 0.000 0.526 287 Q N 0.355 120.135 119.800 -0.034 0.000 2.433 287 Q HA 0.471 4.805 4.340 -0.010 0.000 0.279 287 Q C -1.012 174.981 176.000 -0.011 0.000 1.105 287 Q CA -0.885 54.898 55.803 -0.034 0.000 0.815 287 Q CB 2.310 31.015 28.738 -0.055 0.000 1.403 287 Q HN 0.366 nan 8.270 nan 0.000 0.435 288 Q N 0.359 120.174 119.800 0.025 0.000 2.226 288 Q HA 0.414 4.749 4.340 -0.010 0.000 0.256 288 Q C -0.666 175.323 176.000 -0.019 0.000 0.962 288 Q CA -0.706 55.126 55.803 0.049 0.000 0.887 288 Q CB 2.005 30.832 28.738 0.148 0.000 1.282 288 Q HN 0.337 nan 8.270 nan 0.000 0.449 289 V N 1.632 121.528 119.914 -0.029 0.000 2.617 289 V HA 0.075 4.189 4.120 -0.010 0.000 0.304 289 V C -0.044 175.929 176.094 -0.203 0.000 1.040 289 V CA 0.237 62.478 62.300 -0.098 0.000 1.149 289 V CB 0.527 32.329 31.823 -0.035 0.000 0.914 289 V HN 0.797 nan 8.190 nan 0.000 0.487 290 A N 3.957 126.501 122.820 -0.461 0.000 2.249 290 A HA 0.475 4.789 4.320 -0.010 0.000 0.314 290 A C 0.570 178.015 177.584 -0.233 0.000 1.290 290 A CA -0.585 50.982 52.037 -0.783 0.000 0.893 290 A CB 0.263 18.578 19.000 -1.141 0.000 1.165 290 A HN 0.863 nan 8.150 nan 0.000 0.530 291 D N 1.228 121.623 120.400 -0.008 0.000 2.346 291 D HA 0.041 4.676 4.640 -0.010 0.000 0.206 291 D C 0.524 176.910 176.300 0.143 0.000 1.001 291 D CA 1.492 55.536 54.000 0.074 0.000 0.871 291 D CB 0.561 41.429 40.800 0.113 0.000 0.943 291 D HN 0.676 nan 8.370 nan 0.000 0.518 292 T N -1.795 112.852 114.554 0.155 0.000 2.903 292 T HA 0.271 4.615 4.350 -0.010 0.000 0.299 292 T C 0.870 175.634 174.700 0.106 0.000 1.093 292 T CA -0.803 61.405 62.100 0.179 0.000 1.002 292 T CB 2.334 71.274 68.868 0.120 0.000 1.127 292 T HN -0.207 nan 8.240 nan 0.000 0.488 293 L N 0.566 121.803 121.223 0.023 0.000 2.021 293 L HA 0.205 4.539 4.340 -0.010 0.000 0.215 293 L C -0.027 176.555 176.870 -0.480 0.000 1.074 293 L CA 1.755 56.403 54.840 -0.319 0.000 0.760 293 L CB -0.813 41.009 42.059 -0.395 0.000 0.889 293 L HN 0.725 nan 8.230 nan 0.000 0.433 294 F N -0.520 119.441 119.950 0.019 0.000 2.469 294 F HA 0.612 5.134 4.527 -0.009 0.000 0.332 294 F C 0.776 176.560 175.800 -0.026 0.000 1.103 294 F CA -0.800 57.186 58.000 -0.024 0.000 0.979 294 F CB 0.795 39.753 39.000 -0.071 0.000 1.137 294 F HN -0.008 nan 8.300 nan 0.000 0.463 295 A N 4.264 127.030 122.820 -0.090 0.000 2.520 295 A HA 0.194 4.509 4.320 -0.010 0.000 0.235 295 A C -1.592 175.900 177.584 -0.154 0.000 1.065 295 A CA -0.962 50.800 52.037 -0.458 0.000 0.764 295 A CB -0.273 18.164 19.000 -0.937 0.000 1.002 295 A HN 0.589 nan 8.150 nan 0.000 0.502 296 P HA -0.110 nan 4.420 nan 0.000 0.225 296 P C 1.141 178.384 177.300 -0.095 0.000 1.148 296 P CA 1.612 64.671 63.100 -0.069 0.000 0.779 296 P CB -0.104 31.568 31.700 -0.046 0.000 0.780 297 S N -1.816 113.804 115.700 -0.133 0.000 2.562 297 S HA 0.043 4.507 4.470 -0.010 0.000 0.221 297 S C 0.921 175.453 174.600 -0.114 0.000 0.975 297 S CA -0.184 57.945 58.200 -0.118 0.000 0.918 297 S CB -1.094 62.029 63.200 -0.128 0.000 0.772 297 S HN -0.111 nan 8.310 nan 0.000 0.531 298 V N 4.109 123.953 119.914 -0.117 0.000 2.585 298 V HA 0.208 4.323 4.120 -0.010 0.000 0.296 298 V C -2.168 173.819 176.094 -0.179 0.000 1.035 298 V CA -1.723 60.501 62.300 -0.128 0.000 1.084 298 V CB 0.159 31.902 31.823 -0.133 0.000 0.953 298 V HN 0.206 nan 8.190 nan 0.000 0.483 299 P HA -0.044 nan 4.420 nan 0.000 0.259 299 P C -0.357 176.754 177.300 -0.315 0.000 1.163 299 P CA 0.764 63.682 63.100 -0.305 0.000 0.760 299 P CB -0.121 31.478 31.700 -0.168 0.000 0.762 300 Y N 0.857 121.055 120.300 -0.170 0.000 4.907 300 Y HA -0.277 4.267 4.550 -0.010 0.000 0.246 300 Y C 1.317 177.129 175.900 -0.146 0.000 0.968 300 Y CA 1.020 59.016 58.100 -0.174 0.000 1.961 300 Y CB -2.520 35.732 38.460 -0.347 0.000 1.487 300 Y HN 0.480 nan 8.280 nan 0.000 0.575 301 A N -0.658 122.127 122.820 -0.058 0.000 2.538 301 A HA 0.345 4.659 4.320 -0.010 0.000 0.269 301 A C 0.788 178.376 177.584 0.006 0.000 1.231 301 A CA 0.189 52.220 52.037 -0.010 0.000 0.948 301 A CB -0.011 18.972 19.000 -0.028 0.000 1.110 301 A HN 0.233 nan 8.150 nan 0.000 0.529 302 N N 1.166 119.857 118.700 -0.014 0.000 2.895 302 N HA 0.274 5.009 4.740 -0.010 0.000 0.277 302 N C 0.358 175.873 175.510 0.008 0.000 1.185 302 N CA 0.076 53.117 53.050 -0.014 0.000 1.106 302 N CB -0.316 38.151 38.487 -0.033 0.000 1.422 302 N HN 0.429 nan 8.380 nan 0.000 0.521 303 L N 0.116 121.347 121.223 0.013 0.000 2.701 303 L HA 0.338 4.672 4.340 -0.010 0.000 0.238 303 L C 1.257 178.131 176.870 0.005 0.000 1.106 303 L CA 0.133 54.986 54.840 0.022 0.000 0.898 303 L CB 0.127 42.208 42.059 0.035 0.000 1.188 303 L HN 0.541 nan 8.230 nan 0.000 0.508 304 G N 1.574 110.369 108.800 -0.009 0.000 2.176 304 G HA2 -0.268 3.687 3.960 -0.010 0.000 0.252 304 G HA3 -0.268 3.687 3.960 -0.010 0.000 0.252 304 G C 0.158 175.039 174.900 -0.031 0.000 1.024 304 G CA -0.184 44.910 45.100 -0.009 0.000 0.755 304 G HN 0.192 nan 8.290 nan 0.000 0.507 305 L N -0.348 120.815 121.223 -0.099 0.000 2.490 305 L HA 0.246 4.581 4.340 -0.010 0.000 0.274 305 L C 1.155 177.946 176.870 -0.132 0.000 1.201 305 L CA -0.039 54.662 54.840 -0.232 0.000 0.869 305 L CB 0.610 42.294 42.059 -0.624 0.000 1.123 305 L HN 0.174 nan 8.230 nan 0.000 0.484 306 K N 4.530 124.937 120.400 0.013 0.000 2.339 306 K HA 0.230 4.545 4.320 -0.010 0.000 0.286 306 K C -2.239 174.486 176.600 0.208 0.000 1.050 306 K CA -1.355 55.001 56.287 0.115 0.000 0.956 306 K CB 0.736 33.322 32.500 0.143 0.000 0.990 306 K HN 0.200 nan 8.250 nan 0.000 0.475 307 P HA 0.058 nan 4.420 nan 0.000 0.271 307 P C -1.085 176.291 177.300 0.126 0.000 1.218 307 P CA -0.327 62.865 63.100 0.153 0.000 0.780 307 P CB 1.055 32.822 31.700 0.112 0.000 0.901 308 S N 1.941 117.669 115.700 0.048 0.000 2.439 308 S HA 0.160 4.624 4.470 -0.010 0.000 0.282 308 S C 0.249 174.929 174.600 0.133 0.000 1.170 308 S CA -0.445 57.745 58.200 -0.017 0.000 1.054 308 S CB -0.073 62.866 63.200 -0.434 0.000 0.956 308 S HN 0.351 nan 8.310 nan 0.000 0.490 309 Q N 1.236 121.190 119.800 0.257 0.000 2.500 309 Q HA 0.161 4.495 4.340 -0.010 0.000 0.215 309 Q C -0.470 175.708 176.000 0.297 0.000 1.062 309 Q CA -0.396 55.540 55.803 0.223 0.000 0.996 309 Q CB 0.346 29.187 28.738 0.171 0.000 1.239 309 Q HN 0.690 nan 8.270 nan 0.000 0.578 310 Y N 1.712 122.074 120.300 0.103 0.000 2.587 310 Y HA 0.066 4.615 4.550 -0.001 0.000 0.344 310 Y C -0.867 175.078 175.900 0.074 0.000 1.061 310 Y CA -0.030 58.123 58.100 0.088 0.000 1.370 310 Y CB 0.300 38.784 38.460 0.040 0.000 1.163 310 Y HN 0.419 nan 8.280 nan 0.000 0.527 311 D N 8.903 129.171 120.400 -0.219 0.000 2.752 311 D HA 0.214 4.848 4.640 -0.010 0.000 0.242 311 D C -2.420 173.694 176.300 -0.309 0.000 1.295 311 D CA -1.562 52.238 54.000 -0.333 0.000 0.846 311 D CB 1.325 41.964 40.800 -0.269 0.000 1.454 311 D HN 0.266 nan 8.370 nan 0.000 0.535 312 P HA -0.134 nan 4.420 nan 0.000 0.218 312 P C 1.251 178.455 177.300 -0.160 0.000 1.149 312 P CA 1.166 64.150 63.100 -0.194 0.000 0.817 312 P CB 0.611 32.197 31.700 -0.190 0.000 0.785 313 Q N 0.198 119.880 119.800 -0.195 0.000 2.061 313 Q HA -0.145 4.189 4.340 -0.010 0.000 0.204 313 Q C 2.123 178.014 176.000 -0.181 0.000 0.984 313 Q CA 1.664 57.373 55.803 -0.157 0.000 0.846 313 Q CB -0.775 27.872 28.738 -0.151 0.000 0.902 313 Q HN 0.270 nan 8.270 nan 0.000 0.421 314 K N -0.072 120.153 120.400 -0.292 0.000 2.148 314 K HA -0.032 4.282 4.320 -0.010 0.000 0.204 314 K C 2.054 178.497 176.600 -0.263 0.000 1.050 314 K CA 0.941 56.997 56.287 -0.384 0.000 0.942 314 K CB -0.163 31.863 32.500 -0.791 0.000 0.724 314 K HN 0.222 nan 8.250 nan 0.000 0.446 315 A N 1.749 124.466 122.820 -0.172 0.000 1.873 315 A HA -0.190 4.124 4.320 -0.010 0.000 0.215 315 A C 1.889 179.474 177.584 0.001 0.000 1.186 315 A CA 1.496 53.543 52.037 0.017 0.000 0.616 315 A CB -0.257 18.784 19.000 0.068 0.000 0.823 315 A HN 0.165 nan 8.150 nan 0.000 0.442 316 K N -0.362 120.020 120.400 -0.030 0.000 2.097 316 K HA -0.036 4.278 4.320 -0.010 0.000 0.206 316 K C 2.233 178.836 176.600 0.004 0.000 1.049 316 K CA 1.086 57.368 56.287 -0.009 0.000 0.933 316 K CB -0.279 32.208 32.500 -0.023 0.000 0.717 316 K HN 0.448 nan 8.250 nan 0.000 0.442 317 A N 1.080 123.887 122.820 -0.022 0.000 1.930 317 A HA -0.095 4.219 4.320 -0.010 0.000 0.217 317 A C 2.065 179.660 177.584 0.019 0.000 1.175 317 A CA 1.060 53.090 52.037 -0.010 0.000 0.627 317 A CB -0.502 18.475 19.000 -0.039 0.000 0.815 317 A HN 0.141 nan 8.150 nan 0.000 0.443 318 L N -0.513 120.727 121.223 0.028 0.000 2.017 318 L HA -0.207 4.127 4.340 -0.010 0.000 0.208 318 L C 2.587 179.514 176.870 0.095 0.000 1.073 318 L CA 1.288 56.166 54.840 0.064 0.000 0.745 318 L CB -0.548 41.566 42.059 0.091 0.000 0.894 318 L HN 0.387 nan 8.230 nan 0.000 0.432 319 L N -1.007 120.273 121.223 0.097 0.000 2.017 319 L HA -0.198 4.137 4.340 -0.010 0.000 0.208 319 L C 2.750 179.738 176.870 0.197 0.000 1.073 319 L CA 1.035 55.976 54.840 0.168 0.000 0.745 319 L CB -0.674 41.452 42.059 0.111 0.000 0.894 319 L HN 0.264 nan 8.230 nan 0.000 0.432 320 E N 0.549 120.819 120.200 0.116 0.000 2.070 320 E HA -0.280 4.064 4.350 -0.010 0.000 0.197 320 E C 2.121 178.760 176.600 0.066 0.000 1.004 320 E CA 1.363 57.814 56.400 0.086 0.000 0.805 320 E CB -0.165 29.562 29.700 0.045 0.000 0.744 320 E HN 0.373 nan 8.360 nan 0.000 0.451 321 K N 0.195 120.631 120.400 0.060 0.000 2.211 321 K HA -0.030 4.284 4.320 -0.010 0.000 0.203 321 K C 1.627 178.254 176.600 0.044 0.000 1.050 321 K CA 1.011 57.323 56.287 0.041 0.000 0.945 321 K CB 0.027 32.548 32.500 0.035 0.000 0.732 321 K HN 0.020 nan 8.250 nan 0.000 0.451 322 A N 0.109 122.983 122.820 0.091 0.000 2.251 322 A HA 0.216 4.530 4.320 -0.010 0.000 0.209 322 A C 1.177 178.754 177.584 -0.011 0.000 1.187 322 A CA 0.720 52.815 52.037 0.097 0.000 0.823 322 A CB -0.271 18.875 19.000 0.243 0.000 0.846 322 A HN 0.520 nan 8.150 nan 0.000 0.486 323 G N -2.534 106.246 108.800 -0.033 0.000 2.157 323 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.248 323 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.248 323 G C -0.168 174.566 174.900 -0.277 0.000 0.979 323 G CA 0.044 45.044 45.100 -0.167 0.000 0.650 323 G HN 0.485 nan 8.290 nan 0.000 0.529 324 W N 1.583 122.881 121.300 -0.004 0.000 2.226 324 W HA 0.581 5.228 4.660 -0.021 0.000 0.379 324 W C 0.872 177.389 176.519 -0.004 0.000 0.923 324 W CA -0.048 57.295 57.345 -0.004 0.000 1.524 324 W CB 0.841 30.300 29.460 -0.002 0.000 1.552 324 W HN 0.135 nan 8.180 nan 0.000 0.337 325 T N 3.976 118.605 114.554 0.125 0.000 2.882 325 T HA 0.313 4.657 4.350 -0.010 0.000 0.287 325 T C -0.288 174.467 174.700 0.091 0.000 0.992 325 T CA -0.651 61.496 62.100 0.079 0.000 1.076 325 T CB 0.583 69.461 68.868 0.017 0.000 0.961 325 T HN 0.244 nan 8.240 nan 0.000 0.490 326 L N 7.353 128.617 121.223 0.069 0.000 2.295 326 L HA 0.380 4.715 4.340 -0.010 0.000 0.288 326 L C -1.957 174.934 176.870 0.036 0.000 1.079 326 L CA -1.855 53.017 54.840 0.054 0.000 0.830 326 L CB 1.014 43.098 42.059 0.041 0.000 1.200 326 L HN 0.620 nan 8.230 nan 0.000 0.438 327 P HA 0.110 nan 4.420 nan 0.000 0.271 327 P C -0.552 176.759 177.300 0.018 0.000 1.218 327 P CA -0.369 62.745 63.100 0.023 0.000 0.780 327 P CB 0.691 32.406 31.700 0.024 0.000 0.901 328 A N 2.614 125.441 122.820 0.013 0.000 2.567 328 A HA 0.381 4.695 4.320 -0.010 0.000 0.240 328 A C 1.577 179.167 177.584 0.011 0.000 1.053 328 A CA 0.699 52.742 52.037 0.010 0.000 0.755 328 A CB -1.397 17.607 19.000 0.006 0.000 0.978 328 A HN 0.937 nan 8.150 nan 0.000 0.507 329 G N 1.550 110.356 108.800 0.010 0.000 2.168 329 G HA2 -0.234 3.720 3.960 -0.010 0.000 0.263 329 G HA3 -0.234 3.720 3.960 -0.010 0.000 0.263 329 G C 0.265 175.172 174.900 0.012 0.000 0.977 329 G CA 0.999 46.105 45.100 0.010 0.000 0.659 329 G HN 0.815 nan 8.290 nan 0.000 0.533 330 K N -0.523 119.886 120.400 0.016 0.000 2.328 330 K HA 0.428 4.743 4.320 -0.010 0.000 0.246 330 K C -0.094 176.518 176.600 0.021 0.000 0.955 330 K CA -0.772 55.526 56.287 0.019 0.000 0.817 330 K CB 1.448 33.962 32.500 0.024 0.000 1.208 330 K HN -0.060 nan 8.250 nan 0.000 0.432 331 D N 0.293 120.705 120.400 0.020 0.000 2.355 331 D HA 0.095 4.729 4.640 -0.010 0.000 0.206 331 D C 0.439 176.753 176.300 0.024 0.000 1.010 331 D CA 0.582 54.593 54.000 0.019 0.000 0.875 331 D CB 0.641 41.450 40.800 0.015 0.000 0.966 331 D HN 0.260 nan 8.370 nan 0.000 0.512 332 I N 1.814 122.402 120.570 0.030 0.000 2.359 332 I HA 0.239 4.403 4.170 -0.010 0.000 0.294 332 I C 0.884 177.040 176.117 0.065 0.000 0.987 332 I CA -0.603 60.719 61.300 0.037 0.000 1.225 332 I CB 1.306 39.325 38.000 0.032 0.000 1.366 332 I HN -0.331 nan 8.210 nan 0.000 0.466 333 R N 3.796 124.350 120.500 0.090 0.000 2.707 333 R HA 0.355 4.689 4.340 -0.010 0.000 0.270 333 R C -0.376 176.074 176.300 0.251 0.000 1.083 333 R CA -0.414 55.785 56.100 0.164 0.000 1.182 333 R CB 0.688 31.114 30.300 0.211 0.000 1.084 333 R HN 0.663 nan 8.270 nan 0.000 0.528 334 E N 0.230 120.587 120.200 0.262 0.000 2.366 334 E HA 0.307 4.651 4.350 -0.010 0.000 0.278 334 E C -1.617 175.006 176.600 0.039 0.000 0.923 334 E CA -1.117 55.417 56.400 0.224 0.000 0.761 334 E CB 1.623 31.388 29.700 0.108 0.000 1.231 334 E HN 0.371 nan 8.360 nan 0.000 0.443 335 K N 2.510 122.785 120.400 -0.208 0.000 2.463 335 K HA 0.374 4.688 4.320 -0.010 0.000 0.255 335 K C -0.541 175.876 176.600 -0.306 0.000 0.942 335 K CA -0.739 55.242 56.287 -0.510 0.000 0.814 335 K CB 0.806 32.494 32.500 -1.353 0.000 1.122 335 K HN 0.630 nan 8.250 nan 0.000 0.425 336 N N 3.092 121.669 118.700 -0.205 0.000 2.707 336 N HA -0.232 4.502 4.740 -0.010 0.000 0.253 336 N C 0.469 175.932 175.510 -0.078 0.000 0.998 336 N CA 1.876 54.850 53.050 -0.126 0.000 0.751 336 N CB -1.167 37.243 38.487 -0.128 0.000 0.920 336 N HN 1.101 nan 8.380 nan 0.000 0.539 337 G N -1.589 107.180 108.800 -0.052 0.000 2.194 337 G HA2 -0.325 3.629 3.960 -0.010 0.000 0.236 337 G HA3 -0.325 3.629 3.960 -0.010 0.000 0.236 337 G C -0.189 174.718 174.900 0.011 0.000 0.987 337 G CA 0.545 45.635 45.100 -0.015 0.000 0.635 337 G HN 0.802 nan 8.290 nan 0.000 0.520 338 Q N 1.436 121.246 119.800 0.017 0.000 2.347 338 Q HA 0.640 4.974 4.340 -0.010 0.000 0.262 338 Q C -2.640 173.475 176.000 0.192 0.000 0.980 338 Q CA -2.294 53.560 55.803 0.085 0.000 0.867 338 Q CB 1.679 30.472 28.738 0.091 0.000 1.242 338 Q HN 0.206 nan 8.270 nan 0.000 0.453 339 P HA -0.056 nan 4.420 nan 0.000 0.268 339 P C -1.024 176.414 177.300 0.230 0.000 1.205 339 P CA -0.346 62.862 63.100 0.181 0.000 0.771 339 P CB 0.443 32.199 31.700 0.094 0.000 0.858 340 L N 5.351 126.687 121.223 0.189 0.000 2.623 340 L HA 0.091 4.425 4.340 -0.010 0.000 0.281 340 L C 0.158 176.945 176.870 -0.138 0.000 1.150 340 L CA 0.837 55.585 54.840 -0.154 0.000 0.965 340 L CB -1.027 40.808 42.059 -0.373 0.000 1.303 340 L HN 0.269 nan 8.230 nan 0.000 0.467 341 R N 6.144 126.579 120.500 -0.109 0.000 2.670 341 R HA 0.727 5.061 4.340 -0.010 0.000 0.289 341 R C -1.127 175.120 176.300 -0.089 0.000 0.965 341 R CA -0.905 55.152 56.100 -0.071 0.000 0.899 341 R CB 2.121 32.412 30.300 -0.014 0.000 1.173 341 R HN 0.502 nan 8.270 nan 0.000 0.456 342 I N 0.769 121.296 120.570 -0.071 0.000 2.656 342 I HA 0.256 4.420 4.170 -0.010 0.000 0.292 342 I C -0.590 175.515 176.117 -0.020 0.000 1.144 342 I CA -0.721 60.541 61.300 -0.063 0.000 1.038 342 I CB 2.816 40.761 38.000 -0.091 0.000 1.244 342 I HN 0.545 nan 8.210 nan 0.000 0.420 343 E N 5.267 125.468 120.200 0.003 0.000 2.166 343 E HA 0.526 4.871 4.350 -0.010 0.000 0.275 343 E C -1.744 174.893 176.600 0.061 0.000 0.941 343 E CA -0.823 55.598 56.400 0.036 0.000 0.784 343 E CB 2.113 31.839 29.700 0.042 0.000 1.115 343 E HN 0.407 nan 8.360 nan 0.000 0.399 344 L N 3.497 124.771 121.223 0.085 0.000 2.343 344 L HA 0.443 4.777 4.340 -0.010 0.000 0.278 344 L C -1.227 175.772 176.870 0.215 0.000 0.996 344 L CA -0.196 54.708 54.840 0.106 0.000 0.831 344 L CB 1.711 43.804 42.059 0.057 0.000 1.232 344 L HN 0.336 nan 8.230 nan 0.000 0.413 345 S N 5.316 121.121 115.700 0.175 0.000 2.462 345 S HA 0.852 5.316 4.470 -0.010 0.000 0.294 345 S C -0.836 173.917 174.600 0.256 0.000 1.144 345 S CA -0.287 57.983 58.200 0.117 0.000 1.088 345 S CB 0.390 63.627 63.200 0.063 0.000 1.009 345 S HN 0.528 nan 8.310 nan 0.000 0.484 346 F N 1.122 121.140 119.950 0.113 0.000 2.711 346 F HA 0.661 5.183 4.527 -0.010 0.000 0.313 346 F C -0.975 174.857 175.800 0.053 0.000 1.141 346 F CA -1.726 56.374 58.000 0.165 0.000 0.941 346 F CB 0.613 39.791 39.000 0.298 0.000 1.349 346 F HN 0.400 nan 8.300 nan 0.000 0.464 347 I N 2.172 122.855 120.570 0.188 0.000 2.379 347 I HA 0.519 4.684 4.170 -0.010 0.000 0.290 347 I C 1.153 177.303 176.117 0.054 0.000 1.063 347 I CA 0.303 61.604 61.300 0.001 0.000 1.351 347 I CB 1.075 39.060 38.000 -0.026 0.000 1.410 347 I HN 0.873 nan 8.210 nan 0.000 0.505 348 G N 4.004 112.731 108.800 -0.121 0.000 2.470 348 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.220 348 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.220 348 G C 1.148 176.083 174.900 0.058 0.000 1.121 348 G CA 1.046 46.111 45.100 -0.058 0.000 0.766 348 G HN 0.794 nan 8.290 nan 0.000 0.553 349 T N -2.736 111.826 114.554 0.013 0.000 3.107 349 T HA 0.146 4.490 4.350 -0.010 0.000 0.249 349 T C 0.369 175.071 174.700 0.003 0.000 1.096 349 T CA 0.101 62.202 62.100 0.002 0.000 1.012 349 T CB 0.305 69.154 68.868 -0.031 0.000 0.977 349 T HN 0.100 nan 8.240 nan 0.000 0.527 350 D N 1.012 121.430 120.400 0.030 0.000 2.393 350 D HA 0.623 5.257 4.640 -0.010 0.000 0.232 350 D C 1.280 177.559 176.300 -0.036 0.000 1.192 350 D CA -0.028 53.962 54.000 -0.016 0.000 0.882 350 D CB 0.908 41.687 40.800 -0.034 0.000 1.038 350 D HN 0.184 nan 8.370 nan 0.000 0.499 351 A N 4.247 127.033 122.820 -0.056 0.000 1.902 351 A HA -0.132 4.183 4.320 -0.010 0.000 0.217 351 A C 2.112 179.621 177.584 -0.125 0.000 1.181 351 A CA 0.871 52.868 52.037 -0.066 0.000 0.623 351 A CB -0.524 18.445 19.000 -0.053 0.000 0.818 351 A HN 0.704 nan 8.150 nan 0.000 0.443 352 L N -0.441 120.692 121.223 -0.150 0.000 2.046 352 L HA -0.177 4.157 4.340 -0.010 0.000 0.208 352 L C 2.872 179.542 176.870 -0.333 0.000 1.077 352 L CA 1.694 56.418 54.840 -0.193 0.000 0.747 352 L CB -0.515 41.436 42.059 -0.179 0.000 0.896 352 L HN 0.365 nan 8.230 nan 0.000 0.432 353 S N -0.507 114.933 115.700 -0.434 0.000 2.368 353 S HA -0.216 4.248 4.470 -0.010 0.000 0.225 353 S C 1.930 176.072 174.600 -0.763 0.000 1.030 353 S CA 1.315 59.021 58.200 -0.825 0.000 0.999 353 S CB -0.123 62.687 63.200 -0.650 0.000 0.844 353 S HN 0.305 nan 8.310 nan 0.000 0.459 354 K N 1.198 121.292 120.400 -0.511 0.000 2.026 354 K HA -0.057 4.257 4.320 -0.010 0.000 0.208 354 K C 2.255 178.635 176.600 -0.367 0.000 1.048 354 K CA 1.498 57.449 56.287 -0.559 0.000 0.929 354 K CB -0.215 32.226 32.500 -0.098 0.000 0.713 354 K HN 0.191 nan 8.250 nan 0.000 0.439 355 S N 0.836 116.393 115.700 -0.237 0.000 2.368 355 S HA -0.129 4.335 4.470 -0.010 0.000 0.225 355 S C 1.870 176.379 174.600 -0.151 0.000 1.030 355 S CA 1.511 59.620 58.200 -0.152 0.000 0.999 355 S CB -0.146 62.990 63.200 -0.106 0.000 0.844 355 S HN 0.309 nan 8.310 nan 0.000 0.459 356 M N 0.910 120.395 119.600 -0.191 0.000 2.175 356 M HA -0.084 4.390 4.480 -0.010 0.000 0.264 356 M C 2.450 178.767 176.300 0.028 0.000 1.063 356 M CA 1.395 56.650 55.300 -0.075 0.000 1.119 356 M CB -0.473 32.090 32.600 -0.062 0.000 1.377 356 M HN 0.401 nan 8.290 nan 0.000 0.415 357 A N 0.193 123.009 122.820 -0.006 0.000 1.930 357 A HA -0.156 4.158 4.320 -0.010 0.000 0.217 357 A C 1.884 179.433 177.584 -0.057 0.000 1.175 357 A CA 1.555 53.592 52.037 -0.000 0.000 0.627 357 A CB -0.598 18.209 19.000 -0.321 0.000 0.815 357 A HN 0.514 nan 8.150 nan 0.000 0.443 358 E N -0.230 119.913 120.200 -0.094 0.000 2.077 358 E HA -0.147 4.197 4.350 -0.010 0.000 0.193 358 E C 1.845 178.423 176.600 -0.038 0.000 0.989 358 E CA 1.206 57.577 56.400 -0.049 0.000 0.800 358 E CB -0.282 29.389 29.700 -0.050 0.000 0.746 358 E HN 0.687 nan 8.360 nan 0.000 0.452 359 I N 0.849 121.391 120.570 -0.047 0.000 2.226 359 I HA -0.265 3.900 4.170 -0.010 0.000 0.245 359 I C 2.296 178.392 176.117 -0.036 0.000 1.100 359 I CA 1.024 62.295 61.300 -0.048 0.000 1.374 359 I CB -0.169 37.794 38.000 -0.063 0.000 1.057 359 I HN 0.116 nan 8.210 nan 0.000 0.413 360 I N 0.381 120.935 120.570 -0.026 0.000 2.315 360 I HA -0.285 3.879 4.170 -0.010 0.000 0.248 360 I C 2.765 178.868 176.117 -0.023 0.000 1.117 360 I CA 1.103 62.386 61.300 -0.028 0.000 1.404 360 I CB -0.381 37.596 38.000 -0.039 0.000 1.071 360 I HN 0.192 nan 8.210 nan 0.000 0.419 361 R N 1.434 121.925 120.500 -0.016 0.000 2.083 361 R HA -0.212 4.123 4.340 -0.010 0.000 0.237 361 R C 2.362 178.658 176.300 -0.006 0.000 1.137 361 R CA 1.858 57.954 56.100 -0.007 0.000 0.951 361 R CB -0.332 29.971 30.300 0.006 0.000 0.851 361 R HN 0.330 nan 8.270 nan 0.000 0.434 362 A N 1.053 123.869 122.820 -0.007 0.000 1.902 362 A HA -0.176 4.138 4.320 -0.010 0.000 0.217 362 A C 1.721 179.309 177.584 0.007 0.000 1.181 362 A CA 1.880 53.916 52.037 -0.002 0.000 0.623 362 A CB -0.576 18.419 19.000 -0.008 0.000 0.818 362 A HN 0.442 nan 8.150 nan 0.000 0.443 363 D N -0.499 119.905 120.400 0.006 0.000 2.117 363 D HA -0.114 4.520 4.640 -0.010 0.000 0.197 363 D C 1.973 178.298 176.300 0.042 0.000 0.987 363 D CA 1.291 55.313 54.000 0.036 0.000 0.829 363 D CB -0.317 40.497 40.800 0.023 0.000 0.961 363 D HN 0.470 nan 8.370 nan 0.000 0.460 364 M N -0.323 119.284 119.600 0.013 0.000 2.319 364 M HA -0.029 4.445 4.480 -0.010 0.000 0.265 364 M C 2.150 178.447 176.300 -0.005 0.000 1.068 364 M CA 0.585 55.884 55.300 -0.002 0.000 1.118 364 M CB 0.089 32.673 32.600 -0.027 0.000 1.395 364 M HN -0.118 nan 8.290 nan 0.000 0.435 365 R N 0.256 120.756 120.500 0.000 0.000 2.189 365 R HA -0.118 4.217 4.340 -0.010 0.000 0.223 365 R C 1.767 178.072 176.300 0.009 0.000 1.092 365 R CA 0.977 57.077 56.100 0.001 0.000 0.989 365 R CB 0.117 30.420 30.300 0.004 0.000 0.876 365 R HN 0.364 nan 8.270 nan 0.000 0.457 366 Q N 0.334 120.146 119.800 0.021 0.000 2.435 366 Q HA -0.075 4.259 4.340 -0.010 0.000 0.207 366 Q C 1.719 177.729 176.000 0.017 0.000 0.956 366 Q CA 0.872 56.691 55.803 0.026 0.000 0.917 366 Q CB 0.297 29.065 28.738 0.051 0.000 0.997 366 Q HN 0.578 nan 8.270 nan 0.000 0.497 367 I N -5.320 115.258 120.570 0.012 0.000 3.976 367 I HA 0.440 4.604 4.170 -0.010 0.000 0.337 367 I C 0.860 176.973 176.117 -0.006 0.000 1.359 367 I CA 0.511 61.812 61.300 0.002 0.000 1.098 367 I CB 0.632 38.635 38.000 0.006 0.000 1.027 367 I HN 0.053 nan 8.210 nan 0.000 0.394 368 G N 1.397 110.193 108.800 -0.007 0.000 2.168 368 G HA2 -0.081 3.873 3.960 -0.010 0.000 0.197 368 G HA3 -0.081 3.873 3.960 -0.010 0.000 0.197 368 G C 0.193 175.073 174.900 -0.033 0.000 0.997 368 G CA -0.175 44.923 45.100 -0.004 0.000 0.658 368 G HN 0.875 nan 8.290 nan 0.000 0.513 369 A N 0.226 123.012 122.820 -0.057 0.000 2.304 369 A HA 0.638 4.952 4.320 -0.010 0.000 0.323 369 A C -0.479 177.071 177.584 -0.057 0.000 1.195 369 A CA -0.129 51.850 52.037 -0.095 0.000 0.826 369 A CB 1.070 19.989 19.000 -0.134 0.000 1.184 369 A HN 0.235 nan 8.150 nan 0.000 0.496 370 D N 2.714 123.083 120.400 -0.050 0.000 2.380 370 D HA 0.362 4.997 4.640 -0.010 0.000 0.230 370 D C -0.738 175.545 176.300 -0.028 0.000 1.154 370 D CA 0.121 54.106 54.000 -0.024 0.000 0.859 370 D CB 0.964 41.759 40.800 -0.009 0.000 1.045 370 D HN 0.127 nan 8.370 nan 0.000 0.495 371 V N 3.716 123.620 119.914 -0.017 0.000 2.364 371 V HA 0.227 4.341 4.120 -0.010 0.000 0.272 371 V C 0.625 176.731 176.094 0.020 0.000 1.036 371 V CA -0.643 61.652 62.300 -0.008 0.000 0.880 371 V CB 1.204 33.018 31.823 -0.014 0.000 0.991 371 V HN 0.480 nan 8.190 nan 0.000 0.460 372 S N 5.702 121.419 115.700 0.028 0.000 2.565 372 S HA 0.563 5.027 4.470 -0.010 0.000 0.274 372 S C -0.400 174.254 174.600 0.091 0.000 1.309 372 S CA -0.430 57.800 58.200 0.050 0.000 1.043 372 S CB 0.841 64.064 63.200 0.038 0.000 0.939 372 S HN 0.390 nan 8.310 nan 0.000 0.504 373 L N 4.151 125.453 121.223 0.131 0.000 2.305 373 L HA 0.518 4.852 4.340 -0.010 0.000 0.284 373 L C -0.800 176.176 176.870 0.177 0.000 1.013 373 L CA -0.330 54.672 54.840 0.269 0.000 0.819 373 L CB 1.234 43.493 42.059 0.332 0.000 1.227 373 L HN 0.481 nan 8.230 nan 0.000 0.417 374 I N 3.230 123.838 120.570 0.064 0.000 2.390 374 I HA 0.484 4.648 4.170 -0.010 0.000 0.283 374 I C 0.656 176.417 176.117 -0.594 0.000 1.016 374 I CA -0.749 60.457 61.300 -0.157 0.000 1.151 374 I CB 1.252 39.203 38.000 -0.081 0.000 1.293 374 I HN 0.579 nan 8.210 nan 0.000 0.458 375 G N 5.283 113.663 108.800 -0.700 0.000 2.368 375 G HA2 0.709 4.663 3.960 -0.010 0.000 0.320 375 G HA3 0.709 4.663 3.960 -0.010 0.000 0.320 375 G C -0.495 174.136 174.900 -0.449 0.000 1.158 375 G CA -0.217 44.243 45.100 -1.067 0.000 0.912 375 G HN 0.551 nan 8.290 nan 0.000 0.456 376 E N 0.218 120.200 120.200 -0.364 0.000 2.433 376 E HA 0.230 4.574 4.350 -0.010 0.000 0.273 376 E C -0.445 176.048 176.600 -0.178 0.000 0.950 376 E CA -0.855 55.419 56.400 -0.210 0.000 0.796 376 E CB 2.125 31.724 29.700 -0.167 0.000 1.330 376 E HN 0.701 nan 8.360 nan 0.000 0.455 377 E N 1.150 121.263 120.200 -0.145 0.000 2.404 377 E HA -0.041 4.304 4.350 -0.010 0.000 0.261 377 E C 0.541 177.014 176.600 -0.211 0.000 1.074 377 E CA -0.010 56.300 56.400 -0.151 0.000 0.917 377 E CB 1.040 30.667 29.700 -0.123 0.000 0.965 377 E HN 0.715 nan 8.360 nan 0.000 0.433 378 E N 2.042 122.081 120.200 -0.268 0.000 2.136 378 E HA -0.341 4.003 4.350 -0.010 0.000 0.202 378 E C 1.888 178.078 176.600 -0.685 0.000 1.019 378 E CA 2.456 58.566 56.400 -0.485 0.000 0.819 378 E CB -0.086 29.318 29.700 -0.493 0.000 0.739 378 E HN 0.645 nan 8.360 nan 0.000 0.458 379 S N -0.378 115.066 115.700 -0.427 0.000 2.368 379 S HA -0.163 4.301 4.470 -0.010 0.000 0.224 379 S C 2.216 176.741 174.600 -0.126 0.000 1.029 379 S CA 1.464 59.500 58.200 -0.274 0.000 0.988 379 S CB -0.470 62.654 63.200 -0.126 0.000 0.838 379 S HN 0.299 nan 8.310 nan 0.000 0.462 380 S N 0.931 116.562 115.700 -0.115 0.000 2.383 380 S HA -0.046 4.419 4.470 -0.010 0.000 0.229 380 S C 1.803 176.382 174.600 -0.034 0.000 1.030 380 S CA 1.262 59.427 58.200 -0.059 0.000 1.002 380 S CB -0.603 62.555 63.200 -0.071 0.000 0.829 380 S HN 0.519 nan 8.310 nan 0.000 0.467 381 I N 0.761 121.281 120.570 -0.083 0.000 2.353 381 I HA -0.046 4.118 4.170 -0.010 0.000 0.248 381 I C 1.995 178.183 176.117 0.118 0.000 1.119 381 I CA 1.056 62.343 61.300 -0.021 0.000 1.417 381 I CB -1.615 36.349 38.000 -0.059 0.000 1.078 381 I HN 0.347 nan 8.210 nan 0.000 0.421 382 Y N 1.229 121.516 120.300 -0.022 0.000 2.242 382 Y HA -0.054 4.490 4.550 -0.010 0.000 0.291 382 Y C 2.693 178.600 175.900 0.012 0.000 1.137 382 Y CA 0.601 58.691 58.100 -0.016 0.000 1.181 382 Y CB -1.341 37.102 38.460 -0.027 0.000 0.989 382 Y HN 0.119 nan 8.280 nan 0.000 0.527 383 A N 0.215 123.144 122.820 0.182 0.000 1.902 383 A HA -0.200 4.114 4.320 -0.010 0.000 0.217 383 A C 2.434 180.100 177.584 0.137 0.000 1.181 383 A CA 1.514 53.627 52.037 0.126 0.000 0.623 383 A CB -0.597 18.451 19.000 0.081 0.000 0.818 383 A HN 0.345 nan 8.150 nan 0.000 0.443 384 R N -0.659 119.922 120.500 0.134 0.000 2.083 384 R HA -0.192 4.142 4.340 -0.010 0.000 0.237 384 R C 2.549 179.025 176.300 0.293 0.000 1.137 384 R CA 1.936 58.151 56.100 0.193 0.000 0.951 384 R CB -0.389 30.001 30.300 0.149 0.000 0.851 384 R HN 0.713 nan 8.270 nan 0.000 0.434 385 Q N 0.022 119.913 119.800 0.153 0.000 2.030 385 Q HA -0.193 4.141 4.340 -0.010 0.000 0.204 385 Q C 2.182 178.338 176.000 0.260 0.000 0.986 385 Q CA 1.732 57.618 55.803 0.138 0.000 0.843 385 Q CB -0.159 28.586 28.738 0.012 0.000 0.904 385 Q HN 0.325 nan 8.270 nan 0.000 0.420 386 R N 0.543 121.158 120.500 0.193 0.000 2.103 386 R HA -0.153 4.182 4.340 -0.010 0.000 0.242 386 R C 1.432 177.841 176.300 0.180 0.000 1.142 386 R CA 1.489 57.700 56.100 0.185 0.000 0.960 386 R CB -0.199 30.184 30.300 0.138 0.000 0.858 386 R HN 0.258 nan 8.270 nan 0.000 0.439 387 D N -1.011 119.493 120.400 0.173 0.000 2.347 387 D HA 0.065 4.700 4.640 -0.010 0.000 0.213 387 D C 0.961 177.326 176.300 0.108 0.000 0.985 387 D CA 0.940 55.016 54.000 0.126 0.000 0.879 387 D CB 0.301 41.163 40.800 0.104 0.000 0.919 387 D HN 0.430 nan 8.370 nan 0.000 0.526 388 G N 1.574 110.478 108.800 0.173 0.000 2.198 388 G HA2 -0.371 3.584 3.960 -0.010 0.000 0.260 388 G HA3 -0.371 3.584 3.960 -0.010 0.000 0.260 388 G C 0.546 175.323 174.900 -0.206 0.000 1.025 388 G CA -0.031 45.040 45.100 -0.049 0.000 0.769 388 G HN 0.351 nan 8.290 nan 0.000 0.507 389 R N 0.010 120.564 120.500 0.090 0.000 3.956 389 R HA 0.561 4.895 4.340 -0.010 0.000 0.237 389 R C -0.113 176.314 176.300 0.211 0.000 1.552 389 R CA -0.253 55.889 56.100 0.069 0.000 1.529 389 R CB -0.495 29.863 30.300 0.098 0.000 1.376 389 R HN 0.565 nan 8.270 nan 0.000 0.733 390 F N -3.491 116.458 119.950 -0.001 0.000 2.741 390 F HA 0.511 5.032 4.527 -0.010 0.000 0.311 390 F C 0.373 176.161 175.800 -0.020 0.000 1.149 390 F CA -1.105 56.891 58.000 -0.007 0.000 0.930 390 F CB 0.544 39.544 39.000 0.000 0.000 1.312 390 F HN -0.043 nan 8.300 nan 0.000 0.450 391 G N 0.510 109.400 108.800 0.149 0.000 2.497 391 G HA2 0.370 4.324 3.960 -0.010 0.000 0.210 391 G HA3 0.370 4.324 3.960 -0.010 0.000 0.210 391 G C -0.060 174.937 174.900 0.161 0.000 1.177 391 G CA 0.056 45.187 45.100 0.050 0.000 0.822 391 G HN 0.487 nan 8.290 nan 0.000 0.550 392 M N -0.293 119.425 119.600 0.196 0.000 2.619 392 M HA 0.654 5.128 4.480 -0.010 0.000 0.297 392 M C -1.711 174.624 176.300 0.059 0.000 1.229 392 M CA -0.614 54.763 55.300 0.129 0.000 0.860 392 M CB 3.222 35.806 32.600 -0.025 0.000 1.741 392 M HN 0.074 nan 8.290 nan 0.000 0.462 393 I N 0.651 121.172 120.570 -0.082 0.000 2.752 393 I HA 0.486 4.650 4.170 -0.010 0.000 0.295 393 I C -1.406 174.626 176.117 -0.142 0.000 1.219 393 I CA -0.538 60.666 61.300 -0.161 0.000 1.030 393 I CB 2.070 39.787 38.000 -0.472 0.000 1.259 393 I HN 0.546 nan 8.210 nan 0.000 0.423 394 F N 5.309 125.296 119.950 0.062 0.000 2.506 394 F HA 0.320 4.842 4.527 -0.009 0.000 0.351 394 F C 0.278 176.180 175.800 0.171 0.000 1.136 394 F CA 0.837 58.892 58.000 0.093 0.000 1.298 394 F CB 0.305 39.348 39.000 0.071 0.000 1.145 394 F HN 0.458 nan 8.300 nan 0.000 0.593 395 H N 1.320 120.525 119.070 0.225 0.000 3.042 395 H HA 0.599 5.149 4.556 -0.010 0.000 0.346 395 H C -1.276 174.131 175.328 0.131 0.000 1.294 395 H CA -1.348 54.805 56.048 0.174 0.000 1.141 395 H CB 1.574 31.451 29.762 0.192 0.000 1.872 395 H HN 0.632 nan 8.280 nan 0.000 0.541 396 R N 0.633 121.028 120.500 -0.174 0.000 2.740 396 R HA 0.569 4.904 4.340 -0.010 0.000 0.273 396 R C -0.696 175.438 176.300 -0.276 0.000 0.998 396 R CA -0.747 55.249 56.100 -0.173 0.000 0.900 396 R CB 1.358 31.633 30.300 -0.042 0.000 1.223 396 R HN 0.673 nan 8.270 nan 0.000 0.466 397 T N -2.088 112.227 114.554 -0.399 0.000 2.698 397 T HA 0.140 4.484 4.350 -0.010 0.000 0.295 397 T C 0.119 174.929 174.700 0.184 0.000 1.007 397 T CA -0.357 61.450 62.100 -0.490 0.000 0.980 397 T CB 0.417 68.963 68.868 -0.537 0.000 1.036 397 T HN 0.683 nan 8.240 nan 0.000 0.526 398 W N 0.513 121.814 121.300 0.001 0.000 3.220 398 W HA 0.512 5.166 4.660 -0.010 0.000 0.328 398 W C 1.361 177.991 176.519 0.184 0.000 1.205 398 W CA -0.023 57.371 57.345 0.081 0.000 1.773 398 W CB -1.291 28.223 29.460 0.090 0.000 1.086 398 W HN 1.405 nan 8.180 nan 0.000 0.622 399 G N 0.856 109.865 108.800 0.348 0.000 2.758 399 G HA2 0.155 4.109 3.960 -0.010 0.000 0.686 399 G HA3 0.155 4.109 3.960 -0.010 0.000 0.686 399 G C -0.083 174.957 174.900 0.233 0.000 1.389 399 G CA -0.786 44.467 45.100 0.255 0.000 0.845 399 G HN 0.453 nan 8.290 nan 0.000 0.572 400 A N 1.287 124.161 122.820 0.090 0.000 2.425 400 A HA 0.709 5.024 4.320 -0.010 0.000 0.249 400 A C -0.576 176.827 177.584 -0.301 0.000 1.084 400 A CA -0.227 51.767 52.037 -0.071 0.000 0.781 400 A CB 0.590 19.615 19.000 0.042 0.000 1.019 400 A HN 0.814 nan 8.150 nan 0.000 0.490 401 P HA 0.142 nan 4.420 nan 0.000 0.263 401 P C 0.003 177.140 177.300 -0.271 0.000 1.448 401 P CA 0.395 63.014 63.100 -0.801 0.000 0.983 401 P CB -0.158 30.748 31.700 -1.324 0.000 1.481 402 Y N -0.335 120.010 120.300 0.075 0.000 2.337 402 Y HA 0.016 4.560 4.550 -0.010 0.000 0.293 402 Y C 0.941 176.790 175.900 -0.086 0.000 1.123 402 Y CA 0.234 58.382 58.100 0.081 0.000 1.201 402 Y CB -0.283 38.390 38.460 0.356 0.000 1.011 402 Y HN -0.050 nan 8.280 nan 0.000 0.545 403 D N 1.019 121.504 120.400 0.142 0.000 2.210 403 D HA 0.107 4.742 4.640 -0.010 0.000 0.249 403 D C -1.641 174.557 176.300 -0.170 0.000 1.078 403 D CA -2.000 51.982 54.000 -0.030 0.000 0.875 403 D CB 1.279 42.115 40.800 0.059 0.000 1.175 403 D HN 0.050 nan 8.370 nan 0.000 0.440 404 P HA -0.050 nan 4.420 nan 0.000 0.245 404 P C 1.153 178.403 177.300 -0.083 0.000 1.203 404 P CA 0.575 63.305 63.100 -0.616 0.000 0.792 404 P CB 0.143 31.214 31.700 -1.047 0.000 0.997 405 H N 0.556 119.664 119.070 0.064 0.000 2.353 405 H HA 0.044 4.595 4.556 -0.009 0.000 0.300 405 H C 1.550 176.981 175.328 0.171 0.000 1.090 405 H CA 1.638 57.821 56.048 0.225 0.000 1.327 405 H CB -0.904 28.962 29.762 0.172 0.000 1.383 405 H HN 0.032 nan 8.280 nan 0.000 0.508 406 A N 0.985 123.345 122.820 -0.768 0.000 1.898 406 A HA -0.039 4.275 4.320 -0.010 0.000 0.214 406 A C 2.388 179.631 177.584 -0.568 0.000 1.183 406 A CA 0.802 52.578 52.037 -0.435 0.000 0.622 406 A CB -1.117 17.813 19.000 -0.117 0.000 0.824 406 A HN 0.424 nan 8.150 nan 0.000 0.444 407 F N 0.681 120.173 119.950 -0.762 0.000 2.134 407 F HA -0.119 4.402 4.527 -0.010 0.000 0.299 407 F C 1.858 177.455 175.800 -0.338 0.000 1.097 407 F CA 1.678 59.103 58.000 -0.959 0.000 1.264 407 F CB -0.134 38.554 39.000 -0.519 0.000 1.001 407 F HN 0.135 nan 8.300 nan 0.000 0.479 408 L N -0.946 120.295 121.223 0.030 0.000 2.027 408 L HA -0.201 4.133 4.340 -0.010 0.000 0.206 408 L C 2.747 179.634 176.870 0.028 0.000 1.074 408 L CA 1.363 56.270 54.840 0.111 0.000 0.745 408 L CB -1.185 41.058 42.059 0.308 0.000 0.898 408 L HN 0.161 nan 8.230 nan 0.000 0.433 409 S N 0.005 115.731 115.700 0.043 0.000 2.372 409 S HA -0.283 4.181 4.470 -0.010 0.000 0.227 409 S C 2.261 176.886 174.600 0.042 0.000 1.044 409 S CA 2.079 60.325 58.200 0.076 0.000 1.050 409 S CB -0.345 62.933 63.200 0.130 0.000 0.901 409 S HN 0.614 nan 8.310 nan 0.000 0.447 410 S N 0.697 116.366 115.700 -0.050 0.000 2.447 410 S HA -0.035 4.429 4.470 -0.010 0.000 0.233 410 S C 1.875 176.528 174.600 0.088 0.000 1.006 410 S CA 1.214 59.450 58.200 0.060 0.000 0.957 410 S CB -0.589 62.666 63.200 0.092 0.000 0.773 410 S HN 0.627 nan 8.310 nan 0.000 0.507 411 M N 0.760 120.357 119.600 -0.006 0.000 2.279 411 M HA -0.006 4.468 4.480 -0.010 0.000 0.264 411 M C 2.311 178.757 176.300 0.243 0.000 1.062 411 M CA 1.209 56.568 55.300 0.099 0.000 1.099 411 M CB -0.411 32.232 32.600 0.071 0.000 1.394 411 M HN 0.339 nan 8.290 nan 0.000 0.426 412 R N 0.052 120.660 120.500 0.179 0.000 2.276 412 R HA 0.071 4.406 4.340 -0.010 0.000 0.203 412 R C 0.148 176.464 176.300 0.027 0.000 1.017 412 R CA 0.254 56.476 56.100 0.203 0.000 1.010 412 R CB -0.144 30.222 30.300 0.110 0.000 0.900 412 R HN 0.170 nan 8.270 nan 0.000 0.469 413 V N 2.798 122.660 119.914 -0.087 0.000 2.385 413 V HA 0.105 4.220 4.120 -0.010 0.000 0.269 413 V C -1.623 174.007 176.094 -0.773 0.000 1.043 413 V CA -1.426 60.623 62.300 -0.418 0.000 0.906 413 V CB 1.388 32.985 31.823 -0.376 0.000 0.995 413 V HN -0.038 nan 8.190 nan 0.000 0.467 414 P HA -0.084 nan 4.420 nan 0.000 0.219 414 P C 1.322 178.357 177.300 -0.442 0.000 1.146 414 P CA 1.013 63.367 63.100 -1.243 0.000 0.808 414 P CB 0.278 31.448 31.700 -0.883 0.000 0.779 415 S N -1.929 113.501 115.700 -0.449 0.000 2.710 415 S HA 0.058 4.522 4.470 -0.010 0.000 0.224 415 S C 0.325 175.017 174.600 0.153 0.000 0.948 415 S CA -0.064 58.056 58.200 -0.134 0.000 0.949 415 S CB -0.861 62.301 63.200 -0.062 0.000 0.778 415 S HN 0.340 nan 8.310 nan 0.000 0.498 416 H N -1.657 117.464 119.070 0.084 0.000 2.771 416 H HA 0.489 5.039 4.556 -0.010 0.000 0.367 416 H C 1.173 176.614 175.328 0.188 0.000 1.172 416 H CA -0.651 55.467 56.048 0.118 0.000 1.186 416 H CB 1.387 31.211 29.762 0.104 0.000 1.790 416 H HN 0.122 nan 8.280 nan 0.000 0.556 417 A N 0.821 123.809 122.820 0.279 0.000 1.908 417 A HA -0.209 4.106 4.320 -0.010 0.000 0.218 417 A C 1.573 179.297 177.584 0.233 0.000 1.181 417 A CA 2.040 54.212 52.037 0.224 0.000 0.627 417 A CB -0.379 18.593 19.000 -0.047 0.000 0.818 417 A HN 0.740 nan 8.150 nan 0.000 0.445 418 D N -1.366 119.149 120.400 0.192 0.000 2.144 418 D HA -0.096 4.538 4.640 -0.010 0.000 0.200 418 D C 1.651 178.057 176.300 0.177 0.000 0.978 418 D CA 1.093 55.200 54.000 0.177 0.000 0.833 418 D CB -0.385 40.523 40.800 0.179 0.000 0.961 418 D HN 0.486 nan 8.370 nan 0.000 0.470 419 F N 1.774 121.776 119.950 0.087 0.000 2.134 419 F HA -0.209 4.313 4.527 -0.008 0.000 0.299 419 F C 2.293 178.115 175.800 0.037 0.000 1.097 419 F CA 1.279 59.308 58.000 0.047 0.000 1.264 419 F CB 0.143 39.156 39.000 0.022 0.000 1.001 419 F HN -0.181 nan 8.300 nan 0.000 0.479 420 Q N 0.391 120.318 119.800 0.213 0.000 2.083 420 Q HA -0.039 4.295 4.340 -0.010 0.000 0.198 420 Q C 2.462 178.421 176.000 -0.068 0.000 0.969 420 Q CA 1.402 57.252 55.803 0.078 0.000 0.838 420 Q CB -1.029 27.813 28.738 0.173 0.000 0.900 420 Q HN 0.520 nan 8.270 nan 0.000 0.436 421 A N 0.555 123.384 122.820 0.015 0.000 2.121 421 A HA -0.132 4.182 4.320 -0.010 0.000 0.218 421 A C 1.742 179.250 177.584 -0.128 0.000 1.154 421 A CA 0.921 52.928 52.037 -0.051 0.000 0.679 421 A CB -0.156 18.913 19.000 0.114 0.000 0.795 421 A HN 0.333 nan 8.150 nan 0.000 0.458 422 Q N -0.964 118.742 119.800 -0.157 0.000 2.319 422 Q HA 0.046 4.380 4.340 -0.010 0.000 0.202 422 Q C 1.312 177.167 176.000 -0.241 0.000 0.896 422 Q CA -0.136 55.555 55.803 -0.187 0.000 0.942 422 Q CB 0.257 28.903 28.738 -0.154 0.000 1.083 422 Q HN 0.527 nan 8.270 nan 0.000 0.510 423 Q N -0.574 119.060 119.800 -0.276 0.000 2.291 423 Q HA -0.063 4.271 4.340 -0.010 0.000 0.205 423 Q C 1.697 177.596 176.000 -0.169 0.000 0.970 423 Q CA 1.244 56.886 55.803 -0.268 0.000 0.876 423 Q CB -0.101 28.492 28.738 -0.242 0.000 0.935 423 Q HN 0.421 nan 8.270 nan 0.000 0.455 424 G N -0.307 108.408 108.800 -0.142 0.000 2.985 424 G HA2 0.145 4.100 3.960 -0.010 0.000 0.209 424 G HA3 0.145 4.100 3.960 -0.010 0.000 0.209 424 G C 0.394 175.243 174.900 -0.085 0.000 1.165 424 G CA -0.240 44.800 45.100 -0.102 0.000 0.776 424 G HN 0.141 nan 8.290 nan 0.000 0.541 425 L N 1.178 122.344 121.223 -0.096 0.000 2.281 425 L HA 0.346 4.681 4.340 -0.010 0.000 0.285 425 L C 1.817 178.653 176.870 -0.057 0.000 1.074 425 L CA -0.721 54.077 54.840 -0.071 0.000 0.817 425 L CB 1.581 43.596 42.059 -0.073 0.000 1.168 425 L HN 0.124 nan 8.230 nan 0.000 0.434 426 A N 2.896 125.694 122.820 -0.037 0.000 1.917 426 A HA -0.213 4.101 4.320 -0.010 0.000 0.219 426 A C 1.459 179.030 177.584 -0.021 0.000 1.182 426 A CA 1.952 53.973 52.037 -0.026 0.000 0.633 426 A CB -0.400 18.591 19.000 -0.015 0.000 0.819 426 A HN 0.904 nan 8.150 nan 0.000 0.448 427 D N -1.110 119.280 120.400 -0.015 0.000 2.370 427 D HA 0.057 4.691 4.640 -0.010 0.000 0.230 427 D C 1.112 177.408 176.300 -0.007 0.000 1.143 427 D CA 0.386 54.384 54.000 -0.004 0.000 0.834 427 D CB 0.093 40.899 40.800 0.010 0.000 0.944 427 D HN 0.308 nan 8.370 nan 0.000 0.504 428 K N 1.415 121.795 120.400 -0.032 0.000 2.063 428 K HA -0.074 4.240 4.320 -0.010 0.000 0.208 428 K C -0.871 175.722 176.600 -0.011 0.000 1.048 428 K CA 1.318 57.579 56.287 -0.044 0.000 0.928 428 K CB -1.123 31.305 32.500 -0.120 0.000 0.713 428 K HN 0.149 nan 8.250 nan 0.000 0.442 429 P HA -0.103 nan 4.420 nan 0.000 0.217 429 P C 1.240 178.558 177.300 0.032 0.000 1.151 429 P CA 0.736 63.851 63.100 0.025 0.000 0.828 429 P CB 0.003 31.715 31.700 0.020 0.000 0.788 430 L N -0.579 120.658 121.223 0.024 0.000 2.017 430 L HA -0.141 4.193 4.340 -0.010 0.000 0.208 430 L C 2.224 179.117 176.870 0.037 0.000 1.073 430 L CA 1.723 56.580 54.840 0.028 0.000 0.745 430 L CB -1.266 40.807 42.059 0.023 0.000 0.894 430 L HN -0.141 nan 8.230 nan 0.000 0.432 431 I N -0.445 120.151 120.570 0.042 0.000 2.163 431 I HA -0.328 3.837 4.170 -0.010 0.000 0.243 431 I C 2.049 178.208 176.117 0.070 0.000 1.085 431 I CA 1.563 62.900 61.300 0.062 0.000 1.347 431 I CB -0.512 37.530 38.000 0.070 0.000 1.044 431 I HN 0.270 nan 8.210 nan 0.000 0.408 432 D N 0.611 121.054 120.400 0.073 0.000 2.149 432 D HA -0.218 4.417 4.640 -0.010 0.000 0.198 432 D C 2.075 178.418 176.300 0.071 0.000 0.990 432 D CA 1.160 55.215 54.000 0.090 0.000 0.839 432 D CB -0.211 40.660 40.800 0.119 0.000 0.948 432 D HN 0.265 nan 8.370 nan 0.000 0.460 433 K N 0.759 121.192 120.400 0.054 0.000 2.026 433 K HA -0.139 4.176 4.320 -0.010 0.000 0.208 433 K C 1.822 178.439 176.600 0.029 0.000 1.048 433 K CA 1.170 57.481 56.287 0.040 0.000 0.929 433 K CB 0.116 32.635 32.500 0.032 0.000 0.713 433 K HN 0.098 nan 8.250 nan 0.000 0.439 434 E N 0.306 120.521 120.200 0.025 0.000 2.150 434 E HA -0.167 4.178 4.350 -0.010 0.000 0.193 434 E C 2.053 178.646 176.600 -0.012 0.000 0.985 434 E CA 1.054 57.455 56.400 0.001 0.000 0.814 434 E CB -0.050 29.655 29.700 0.008 0.000 0.752 434 E HN 0.392 nan 8.360 nan 0.000 0.466 435 I N 0.878 121.466 120.570 0.031 0.000 2.202 435 I HA -0.177 3.987 4.170 -0.010 0.000 0.242 435 I C 2.602 178.749 176.117 0.051 0.000 1.091 435 I CA 1.132 62.461 61.300 0.048 0.000 1.368 435 I CB -0.592 37.469 38.000 0.102 0.000 1.058 435 I HN 0.136 nan 8.210 nan 0.000 0.410 436 G N 0.530 109.364 108.800 0.057 0.000 2.529 436 G HA2 -0.295 3.659 3.960 -0.010 0.000 0.219 436 G HA3 -0.295 3.659 3.960 -0.010 0.000 0.219 436 G C 1.478 176.403 174.900 0.042 0.000 1.177 436 G CA 1.021 46.157 45.100 0.059 0.000 0.773 436 G HN 0.426 nan 8.290 nan 0.000 0.573 437 E N -0.025 120.182 120.200 0.011 0.000 2.097 437 E HA -0.163 4.181 4.350 -0.010 0.000 0.196 437 E C 2.826 179.392 176.600 -0.056 0.000 1.000 437 E CA 1.648 58.038 56.400 -0.017 0.000 0.804 437 E CB -0.291 29.390 29.700 -0.032 0.000 0.740 437 E HN 0.489 nan 8.360 nan 0.000 0.454 438 V N -0.766 119.080 119.914 -0.113 0.000 2.515 438 V HA -0.165 3.949 4.120 -0.010 0.000 0.250 438 V C 2.008 178.083 176.094 -0.032 0.000 1.058 438 V CA 1.125 63.280 62.300 -0.241 0.000 1.064 438 V CB -0.355 31.100 31.823 -0.614 0.000 0.675 438 V HN 0.101 nan 8.190 nan 0.000 0.461 439 L N 1.084 122.374 121.223 0.110 0.000 2.109 439 L HA 0.228 4.562 4.340 -0.010 0.000 0.207 439 L C 2.689 179.685 176.870 0.210 0.000 1.086 439 L CA 1.992 56.971 54.840 0.231 0.000 0.760 439 L CB -1.503 40.710 42.059 0.256 0.000 0.910 439 L HN 0.472 nan 8.230 nan 0.000 0.437 440 A N -2.277 120.614 122.820 0.117 0.000 2.208 440 A HA 0.031 4.345 4.320 -0.010 0.000 0.209 440 A C 1.352 178.849 177.584 -0.144 0.000 1.161 440 A CA 0.364 52.417 52.037 0.028 0.000 0.782 440 A CB -0.507 18.523 19.000 0.050 0.000 0.816 440 A HN 0.307 nan 8.150 nan 0.000 0.477 441 T N -0.974 113.502 114.554 -0.129 0.000 2.910 441 T HA 0.303 4.648 4.350 -0.010 0.000 0.293 441 T C 0.823 175.349 174.700 -0.290 0.000 1.015 441 T CA -0.296 61.693 62.100 -0.185 0.000 1.094 441 T CB 0.257 69.040 68.868 -0.142 0.000 0.968 441 T HN 0.420 nan 8.240 nan 0.000 0.521 442 H N 1.705 120.795 119.070 0.033 0.000 2.639 442 H HA 0.174 4.724 4.556 -0.009 0.000 0.267 442 H C 0.248 175.589 175.328 0.021 0.000 0.958 442 H CA 0.004 56.090 56.048 0.064 0.000 1.221 442 H CB 0.368 30.198 29.762 0.113 0.000 1.446 442 H HN 0.576 nan 8.280 nan 0.000 0.512 443 D N 1.273 121.724 120.400 0.085 0.000 2.308 443 D HA -0.018 4.616 4.640 -0.010 0.000 0.251 443 D C 1.399 177.698 176.300 -0.002 0.000 1.127 443 D CA -0.050 53.979 54.000 0.047 0.000 0.876 443 D CB 1.334 42.155 40.800 0.034 0.000 1.176 443 D HN -0.106 nan 8.370 nan 0.000 0.446 444 E N 1.946 122.164 120.200 0.030 0.000 2.038 444 E HA -0.155 4.189 4.350 -0.010 0.000 0.195 444 E C 1.568 178.192 176.600 0.041 0.000 1.000 444 E CA 1.322 57.753 56.400 0.050 0.000 0.803 444 E CB -0.189 29.564 29.700 0.089 0.000 0.750 444 E HN 0.626 nan 8.360 nan 0.000 0.448 445 T N 0.946 115.521 114.554 0.036 0.000 2.674 445 T HA -0.210 4.134 4.350 -0.010 0.000 0.265 445 T C 1.875 176.577 174.700 0.004 0.000 1.039 445 T CA 1.801 63.921 62.100 0.033 0.000 1.150 445 T CB -0.289 68.597 68.868 0.029 0.000 0.864 445 T HN 0.095 nan 8.240 nan 0.000 0.427 446 Q N 1.163 120.951 119.800 -0.020 0.000 2.124 446 Q HA -0.058 4.277 4.340 -0.010 0.000 0.202 446 Q C 2.224 178.158 176.000 -0.110 0.000 0.977 446 Q CA 1.644 57.419 55.803 -0.047 0.000 0.850 446 Q CB -0.284 28.429 28.738 -0.042 0.000 0.901 446 Q HN 0.414 nan 8.270 nan 0.000 0.429 447 R N -0.600 119.798 120.500 -0.170 0.000 2.073 447 R HA -0.195 4.139 4.340 -0.010 0.000 0.234 447 R C 2.245 178.393 176.300 -0.253 0.000 1.134 447 R CA 1.867 57.760 56.100 -0.344 0.000 0.952 447 R CB -0.280 29.724 30.300 -0.494 0.000 0.850 447 R HN 0.288 nan 8.270 nan 0.000 0.433 448 Q N 0.062 119.820 119.800 -0.070 0.000 2.079 448 Q HA -0.014 4.320 4.340 -0.010 0.000 0.200 448 Q C 1.831 177.888 176.000 0.095 0.000 0.974 448 Q CA 2.084 57.964 55.803 0.129 0.000 0.840 448 Q CB -0.409 28.464 28.738 0.225 0.000 0.898 448 Q HN 0.408 nan 8.270 nan 0.000 0.430 449 A N 0.191 123.031 122.820 0.032 0.000 1.908 449 A HA -0.163 4.151 4.320 -0.010 0.000 0.218 449 A C 1.933 179.525 177.584 0.013 0.000 1.181 449 A CA 1.582 53.636 52.037 0.028 0.000 0.627 449 A CB -0.740 18.265 19.000 0.008 0.000 0.818 449 A HN 0.437 nan 8.150 nan 0.000 0.445 450 L N -1.754 119.434 121.223 -0.057 0.000 2.044 450 L HA -0.048 4.286 4.340 -0.010 0.000 0.205 450 L C 2.351 179.187 176.870 -0.057 0.000 1.075 450 L CA 1.601 56.381 54.840 -0.100 0.000 0.747 450 L CB -1.562 40.359 42.059 -0.230 0.000 0.903 450 L HN 0.559 nan 8.230 nan 0.000 0.435 451 Y N -0.270 120.016 120.300 -0.024 0.000 2.224 451 Y HA -0.289 4.255 4.550 -0.010 0.000 0.289 451 Y C 2.855 178.798 175.900 0.072 0.000 1.146 451 Y CA 1.465 59.580 58.100 0.025 0.000 1.182 451 Y CB -0.158 38.302 38.460 0.000 0.000 0.983 451 Y HN 0.177 nan 8.280 nan 0.000 0.524 452 R N 0.621 121.257 120.500 0.226 0.000 2.091 452 R HA -0.227 4.107 4.340 -0.010 0.000 0.238 452 R C 1.765 178.149 176.300 0.140 0.000 1.136 452 R CA 2.267 58.465 56.100 0.163 0.000 0.959 452 R CB -0.444 29.928 30.300 0.119 0.000 0.856 452 R HN 0.315 nan 8.270 nan 0.000 0.437 453 D N -0.217 120.250 120.400 0.111 0.000 2.097 453 D HA -0.122 4.512 4.640 -0.010 0.000 0.195 453 D C 1.897 178.268 176.300 0.118 0.000 0.989 453 D CA 1.519 55.575 54.000 0.093 0.000 0.827 453 D CB 0.041 40.876 40.800 0.058 0.000 0.966 453 D HN 0.311 nan 8.370 nan 0.000 0.456 454 I N 0.009 120.662 120.570 0.139 0.000 2.142 454 I HA -0.236 3.928 4.170 -0.010 0.000 0.240 454 I C 2.300 178.552 176.117 0.225 0.000 1.078 454 I CA 0.835 62.240 61.300 0.176 0.000 1.343 454 I CB -0.193 37.927 38.000 0.200 0.000 1.046 454 I HN 0.110 nan 8.210 nan 0.000 0.405 455 L N -0.336 121.043 121.223 0.260 0.000 2.217 455 L HA -0.141 4.194 4.340 -0.010 0.000 0.211 455 L C 2.497 179.509 176.870 0.238 0.000 1.107 455 L CA 1.132 56.143 54.840 0.285 0.000 0.783 455 L CB -0.725 41.511 42.059 0.296 0.000 0.919 455 L HN 0.261 nan 8.230 nan 0.000 0.442 456 T N -0.736 113.931 114.554 0.189 0.000 2.857 456 T HA -0.119 4.225 4.350 -0.010 0.000 0.266 456 T C 2.045 176.849 174.700 0.173 0.000 1.048 456 T CA 1.042 63.244 62.100 0.169 0.000 1.139 456 T CB -0.047 68.896 68.868 0.124 0.000 0.874 456 T HN 0.278 nan 8.240 nan 0.000 0.455 457 R N 0.372 120.962 120.500 0.149 0.000 2.090 457 R HA 0.159 4.493 4.340 -0.010 0.000 0.228 457 R C 2.293 178.672 176.300 0.131 0.000 1.110 457 R CA 0.816 56.987 56.100 0.119 0.000 0.973 457 R CB -0.324 30.034 30.300 0.097 0.000 0.869 457 R HN 0.336 nan 8.270 nan 0.000 0.440 458 L N -0.481 120.852 121.223 0.183 0.000 2.217 458 L HA -0.139 4.196 4.340 -0.010 0.000 0.211 458 L C 2.572 179.561 176.870 0.198 0.000 1.107 458 L CA 0.891 55.847 54.840 0.194 0.000 0.783 458 L CB -0.497 41.749 42.059 0.311 0.000 0.919 458 L HN 0.340 nan 8.230 nan 0.000 0.442 459 H N 0.446 119.590 119.070 0.125 0.000 2.299 459 H HA -0.159 4.392 4.556 -0.009 0.000 0.302 459 H C 1.484 176.841 175.328 0.050 0.000 1.078 459 H CA 1.872 57.974 56.048 0.091 0.000 1.323 459 H CB 0.366 30.183 29.762 0.091 0.000 1.381 459 H HN 0.279 nan 8.280 nan 0.000 0.498 460 D N 0.518 120.977 120.400 0.098 0.000 2.178 460 D HA -0.093 4.541 4.640 -0.010 0.000 0.202 460 D C 1.540 177.827 176.300 -0.020 0.000 0.974 460 D CA 0.835 54.855 54.000 0.034 0.000 0.841 460 D CB -0.194 40.656 40.800 0.084 0.000 0.953 460 D HN 0.577 nan 8.370 nan 0.000 0.478 461 E N 0.031 120.225 120.200 -0.011 0.000 2.476 461 E HA 0.274 4.618 4.350 -0.010 0.000 0.191 461 E C 0.402 176.958 176.600 -0.074 0.000 1.064 461 E CA 0.205 56.585 56.400 -0.034 0.000 0.866 461 E CB 0.262 29.950 29.700 -0.020 0.000 0.952 461 E HN 0.114 nan 8.360 nan 0.000 0.492 462 A N 0.645 123.399 122.820 -0.109 0.000 2.610 462 A HA -0.202 4.112 4.320 -0.010 0.000 0.299 462 A C 1.307 178.814 177.584 -0.129 0.000 1.487 462 A CA 0.506 52.458 52.037 -0.142 0.000 0.743 462 A CB -2.299 16.613 19.000 -0.146 0.000 1.070 462 A HN 0.216 nan 8.150 nan 0.000 0.439 463 V N -1.723 118.108 119.914 -0.138 0.000 2.591 463 V HA -0.026 4.089 4.120 -0.010 0.000 0.249 463 V C 1.138 176.940 176.094 -0.487 0.000 1.053 463 V CA 1.994 64.103 62.300 -0.317 0.000 1.068 463 V CB -0.495 31.107 31.823 -0.369 0.000 0.689 463 V HN 0.676 nan 8.190 nan 0.000 0.462 464 Y N -1.318 118.978 120.300 -0.006 0.000 2.587 464 Y HA 0.682 5.226 4.550 -0.010 0.000 0.337 464 Y C -0.314 175.555 175.900 -0.051 0.000 1.065 464 Y CA -1.407 56.690 58.100 -0.005 0.000 1.126 464 Y CB 1.447 39.918 38.460 0.018 0.000 1.279 464 Y HN -0.158 nan 8.280 nan 0.000 0.489 465 L N 4.943 126.240 121.223 0.122 0.000 2.387 465 L HA 0.579 4.913 4.340 -0.010 0.000 0.259 465 L C -2.947 173.930 176.870 0.011 0.000 1.050 465 L CA -3.346 51.506 54.840 0.020 0.000 0.922 465 L CB 0.153 42.194 42.059 -0.031 0.000 1.280 465 L HN 0.282 nan 8.230 nan 0.000 0.449 466 P HA 0.191 nan 4.420 nan 0.000 0.265 466 P C 0.542 177.771 177.300 -0.117 0.000 1.193 466 P CA 0.395 63.443 63.100 -0.086 0.000 0.765 466 P CB 1.090 32.732 31.700 -0.096 0.000 0.823 467 I N 0.413 120.894 120.570 -0.149 0.000 3.345 467 I HA 0.062 4.226 4.170 -0.010 0.000 0.258 467 I C 0.807 176.786 176.117 -0.230 0.000 1.134 467 I CA 0.655 61.874 61.300 -0.136 0.000 1.457 467 I CB 0.120 38.089 38.000 -0.051 0.000 1.425 467 I HN 0.376 nan 8.210 nan 0.000 0.461 468 S N -1.172 114.354 115.700 -0.291 0.000 2.607 468 S HA 0.561 5.025 4.470 -0.010 0.000 0.273 468 S C -1.481 172.855 174.600 -0.441 0.000 1.148 468 S CA -0.682 57.312 58.200 -0.343 0.000 0.833 468 S CB 1.530 64.631 63.200 -0.165 0.000 1.130 468 S HN 0.040 nan 8.310 nan 0.000 0.470 469 Y N 1.978 122.244 120.300 -0.055 0.000 2.328 469 Y HA 0.473 5.018 4.550 -0.009 0.000 0.337 469 Y C 0.746 176.600 175.900 -0.076 0.000 1.008 469 Y CA -1.782 56.279 58.100 -0.065 0.000 1.129 469 Y CB 0.721 39.146 38.460 -0.057 0.000 1.185 469 Y HN 0.679 nan 8.280 nan 0.000 0.476 470 I N 0.184 120.793 120.570 0.066 0.000 2.648 470 I HA 0.261 4.425 4.170 -0.010 0.000 0.284 470 I C 0.058 176.154 176.117 -0.034 0.000 1.153 470 I CA 0.249 61.542 61.300 -0.012 0.000 1.426 470 I CB 0.633 38.611 38.000 -0.037 0.000 1.381 470 I HN 0.380 nan 8.210 nan 0.000 0.571 471 S N 5.642 121.284 115.700 -0.097 0.000 2.501 471 S HA 0.488 4.952 4.470 -0.010 0.000 0.301 471 S C -0.194 174.283 174.600 -0.204 0.000 1.096 471 S CA -0.675 57.432 58.200 -0.155 0.000 1.063 471 S CB 1.600 64.704 63.200 -0.159 0.000 1.042 471 S HN 0.617 nan 8.310 nan 0.000 0.494 472 M N 3.674 123.131 119.600 -0.238 0.000 2.248 472 M HA 0.212 4.686 4.480 -0.010 0.000 0.345 472 M C -0.668 175.458 176.300 -0.291 0.000 1.243 472 M CA 1.006 56.155 55.300 -0.252 0.000 1.090 472 M CB -0.177 32.261 32.600 -0.270 0.000 1.683 472 M HN 0.556 nan 8.290 nan 0.000 0.450 473 M N 4.587 123.987 119.600 -0.332 0.000 2.404 473 M HA 0.586 5.060 4.480 -0.010 0.000 0.338 473 M C -1.182 174.972 176.300 -0.243 0.000 1.150 473 M CA -0.958 54.113 55.300 -0.380 0.000 1.016 473 M CB 1.525 33.745 32.600 -0.633 0.000 1.672 473 M HN 0.357 nan 8.290 nan 0.000 0.448 474 V N 3.156 123.034 119.914 -0.059 0.000 2.588 474 V HA 0.568 4.682 4.120 -0.010 0.000 0.304 474 V C -0.560 175.581 176.094 0.077 0.000 1.042 474 V CA -0.825 61.452 62.300 -0.038 0.000 0.877 474 V CB 2.071 33.853 31.823 -0.069 0.000 0.996 474 V HN 0.657 nan 8.190 nan 0.000 0.425 475 V N 2.940 122.833 119.914 -0.034 0.000 2.448 475 V HA 0.765 4.879 4.120 -0.010 0.000 0.295 475 V C -0.073 175.821 176.094 -0.333 0.000 1.025 475 V CA -0.162 61.958 62.300 -0.301 0.000 0.859 475 V CB 1.751 33.242 31.823 -0.554 0.000 0.988 475 V HN 0.896 nan 8.190 nan 0.000 0.431 476 S N 3.084 118.698 115.700 -0.144 0.000 2.541 476 S HA 0.524 4.988 4.470 -0.010 0.000 0.271 476 S C -0.751 174.084 174.600 0.391 0.000 1.133 476 S CA -0.854 57.465 58.200 0.199 0.000 0.876 476 S CB 1.664 65.007 63.200 0.238 0.000 1.105 476 S HN 0.719 nan 8.310 nan 0.000 0.470 477 K N 3.103 123.715 120.400 0.353 0.000 2.412 477 K HA 0.155 4.469 4.320 -0.010 0.000 0.281 477 K C -1.831 174.846 176.600 0.129 0.000 1.027 477 K CA -1.402 54.998 56.287 0.189 0.000 0.989 477 K CB 0.501 33.031 32.500 0.049 0.000 0.935 477 K HN 0.294 nan 8.250 nan 0.000 0.475 478 P HA -0.241 nan 4.420 nan 0.000 0.217 478 P C 0.559 177.842 177.300 -0.028 0.000 1.148 478 P CA 1.149 64.262 63.100 0.022 0.000 0.828 478 P CB 0.199 31.923 31.700 0.041 0.000 0.783 479 E N -0.485 119.714 120.200 -0.002 0.000 2.219 479 E HA -0.169 4.175 4.350 -0.010 0.000 0.198 479 E C 1.665 178.255 176.600 -0.016 0.000 0.998 479 E CA 0.989 57.382 56.400 -0.012 0.000 0.818 479 E CB -1.258 28.438 29.700 -0.007 0.000 0.741 479 E HN 0.241 nan 8.360 nan 0.000 0.477 480 L N 0.456 121.674 121.223 -0.008 0.000 2.465 480 L HA 0.076 4.410 4.340 -0.010 0.000 0.224 480 L C 1.437 178.283 176.870 -0.040 0.000 1.145 480 L CA 1.403 56.242 54.840 -0.002 0.000 0.834 480 L CB -1.669 40.411 42.059 0.035 0.000 0.944 480 L HN 0.306 nan 8.230 nan 0.000 0.451 481 G N 0.140 108.878 108.800 -0.104 0.000 2.598 481 G HA2 -0.302 3.652 3.960 -0.010 0.000 0.244 481 G HA3 -0.302 3.652 3.960 -0.010 0.000 0.244 481 G C 0.251 175.005 174.900 -0.243 0.000 1.302 481 G CA -0.160 44.844 45.100 -0.160 0.000 0.903 481 G HN 0.320 nan 8.290 nan 0.000 0.575 482 N N 0.728 119.333 118.700 -0.160 0.000 2.497 482 N HA 0.295 5.030 4.740 -0.010 0.000 0.268 482 N C 0.153 175.640 175.510 -0.038 0.000 1.171 482 N CA -0.016 52.981 53.050 -0.089 0.000 0.948 482 N CB 0.095 38.559 38.487 -0.038 0.000 1.069 482 N HN 0.414 nan 8.380 nan 0.000 0.460 483 I N 5.057 125.626 120.570 -0.003 0.000 2.330 483 I HA 0.315 4.479 4.170 -0.010 0.000 0.289 483 I C -2.038 173.953 176.117 -0.210 0.000 1.001 483 I CA -2.035 59.237 61.300 -0.046 0.000 1.193 483 I CB 1.060 39.078 38.000 0.031 0.000 1.345 483 I HN 0.259 nan 8.210 nan 0.000 0.461 484 P HA 0.233 nan 4.420 nan 0.000 0.274 484 P C -1.350 175.801 177.300 -0.248 0.000 1.256 484 P CA -0.035 62.944 63.100 -0.203 0.000 0.795 484 P CB 0.499 32.171 31.700 -0.047 0.000 1.038 485 Y N -0.997 119.381 120.300 0.130 0.000 2.377 485 Y HA 0.527 5.072 4.550 -0.009 0.000 0.339 485 Y C 0.781 176.752 175.900 0.118 0.000 1.011 485 Y CA -1.295 56.909 58.100 0.173 0.000 1.093 485 Y CB 1.417 39.938 38.460 0.101 0.000 1.201 485 Y HN 0.341 nan 8.280 nan 0.000 0.455 486 A N 4.877 127.860 122.820 0.271 0.000 2.450 486 A HA 0.252 4.566 4.320 -0.010 0.000 0.255 486 A C -1.656 176.031 177.584 0.171 0.000 1.096 486 A CA -1.184 50.942 52.037 0.149 0.000 0.778 486 A CB 0.086 19.130 19.000 0.074 0.000 1.031 486 A HN 0.667 nan 8.150 nan 0.000 0.494 487 P HA -0.156 nan 4.420 nan 0.000 0.216 487 P C 0.207 177.668 177.300 0.270 0.000 1.157 487 P CA 1.083 64.308 63.100 0.209 0.000 0.880 487 P CB -0.114 31.689 31.700 0.173 0.000 0.791 488 I N -0.420 120.270 120.570 0.200 0.000 2.517 488 I HA 0.027 4.192 4.170 -0.010 0.000 0.285 488 I C 1.662 177.837 176.117 0.097 0.000 1.106 488 I CA -0.318 61.029 61.300 0.080 0.000 1.402 488 I CB 1.029 39.041 38.000 0.020 0.000 1.399 488 I HN -0.058 nan 8.210 nan 0.000 0.535 489 A N 4.707 127.581 122.820 0.089 0.000 1.978 489 A HA -0.189 4.125 4.320 -0.010 0.000 0.220 489 A C 2.070 179.748 177.584 0.155 0.000 1.170 489 A CA 2.338 54.450 52.037 0.125 0.000 0.636 489 A CB -0.777 18.294 19.000 0.120 0.000 0.810 489 A HN 0.823 nan 8.150 nan 0.000 0.448 490 T N -2.301 112.341 114.554 0.146 0.000 3.107 490 T HA 0.213 4.557 4.350 -0.010 0.000 0.249 490 T C 0.442 175.232 174.700 0.150 0.000 1.096 490 T CA 0.016 62.221 62.100 0.174 0.000 1.012 490 T CB -0.042 68.934 68.868 0.180 0.000 0.977 490 T HN 0.545 nan 8.240 nan 0.000 0.527 491 E N 0.843 121.102 120.200 0.098 0.000 2.318 491 E HA 0.561 4.905 4.350 -0.010 0.000 0.265 491 E C -0.716 175.822 176.600 -0.103 0.000 1.069 491 E CA -0.570 55.852 56.400 0.035 0.000 0.893 491 E CB 1.296 31.011 29.700 0.026 0.000 1.076 491 E HN 0.380 nan 8.360 nan 0.000 0.414 492 I N 2.742 123.146 120.570 -0.277 0.000 2.418 492 I HA 0.208 4.373 4.170 -0.010 0.000 0.287 492 I C -2.152 173.592 176.117 -0.622 0.000 1.008 492 I CA -2.190 58.622 61.300 -0.813 0.000 1.104 492 I CB 2.041 39.318 38.000 -1.205 0.000 1.264 492 I HN 0.261 nan 8.210 nan 0.000 0.438 493 P HA 0.190 nan 4.420 nan 0.000 0.212 493 P C 0.681 177.908 177.300 -0.121 0.000 1.816 493 P CA -0.158 62.829 63.100 -0.188 0.000 0.944 493 P CB -0.310 31.336 31.700 -0.089 0.000 1.896 494 F N 1.755 121.673 119.950 -0.054 0.000 2.154 494 F HA -0.225 4.297 4.527 -0.009 0.000 0.301 494 F C 2.437 178.380 175.800 0.239 0.000 1.087 494 F CA 1.347 59.327 58.000 -0.034 0.000 1.274 494 F CB -0.394 38.407 39.000 -0.330 0.000 1.009 494 F HN 0.188 nan 8.300 nan 0.000 0.485 495 E N 1.009 121.546 120.200 0.562 0.000 2.409 495 E HA -0.223 4.121 4.350 -0.010 0.000 0.198 495 E C 1.207 177.929 176.600 0.203 0.000 1.024 495 E CA 1.172 57.811 56.400 0.399 0.000 0.861 495 E CB -0.506 29.310 29.700 0.194 0.000 0.788 495 E HN 0.536 nan 8.360 nan 0.000 0.521 496 Q N 0.154 120.048 119.800 0.157 0.000 2.247 496 Q HA 0.340 4.674 4.340 -0.010 0.000 0.211 496 Q C 0.039 176.083 176.000 0.072 0.000 0.861 496 Q CA -0.265 55.592 55.803 0.089 0.000 0.949 496 Q CB 0.734 29.506 28.738 0.055 0.000 1.115 496 Q HN 0.254 nan 8.270 nan 0.000 0.507 497 I N 1.997 122.628 120.570 0.102 0.000 2.416 497 I HA 0.096 4.260 4.170 -0.010 0.000 0.288 497 I C -0.078 176.087 176.117 0.080 0.000 1.051 497 I CA 0.145 61.492 61.300 0.079 0.000 1.375 497 I CB 0.668 38.726 38.000 0.096 0.000 1.407 497 I HN -0.172 nan 8.210 nan 0.000 0.516 498 K N 6.982 127.409 120.400 0.046 0.000 2.616 498 K HA 0.431 4.745 4.320 -0.010 0.000 0.241 498 K C -2.454 174.157 176.600 0.019 0.000 0.961 498 K CA -1.617 54.692 56.287 0.036 0.000 0.942 498 K CB 1.338 33.853 32.500 0.025 0.000 1.153 498 K HN 0.247 nan 8.250 nan 0.000 0.452 499 P HA 0.000 nan 4.420 nan 0.000 0.216 499 P CA 0.000 63.104 63.100 0.007 0.000 0.800 499 P CB 0.000 31.707 31.700 0.013 0.000 0.726