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 1pg8_1_C DATA FIRST_RESID 1 DATA SEQUENCE MHGSNKLPGF ATRAIHHGYD PQDHGGALVP PVYQTATFTF PTVEYGAACF DATA SEQUENCE AGEQAGHFYS RISNPTLNLL EARMASLEGG EAGLALASGM GAITSTLWTL DATA SEQUENCE LRPGDEVLLG NTLYGCTFAF LHHGIGEFGV KLRHVDMADL QALEAAMTPA DATA SEQUENCE TRVIYFESPA NPNMHMADIA GVAKIARKHG ATVVVDNTYC TPYLQRPLEL DATA SEQUENCE GADLVVHSAT KYLSGHGDIT AGIVVGSQAL VDRIRLQGLK DMTGAVLSPH DATA SEQUENCE DAALLMRGIK TLNLRMDRHC ANAQVLAEFL ARQPQVELIH YPGLASFPQY DATA SEQUENCE TLARQQMSQP GGMIAFELKG GIGAGRRFMN ALQLFSRAVS LGDAESLAQH DATA SEQUENCE PASMTHSSYT PEERAHYGIS EGLVRLSVGL EDIDDLLADV QQALKASA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 H N 0.056 119.131 119.070 0.009 0.000 3.440 2 H HA 0.405 4.960 4.556 -0.000 0.000 0.259 2 H C 0.248 175.581 175.328 0.008 0.000 1.120 2 H CA 0.808 56.860 56.048 0.008 0.000 1.191 2 H CB 0.563 30.329 29.762 0.007 0.000 1.537 2 H HN 0.445 nan 8.280 nan 0.000 0.547 3 G N 0.916 109.780 108.800 0.107 0.000 2.257 3 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.235 3 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.235 3 G C 1.105 176.027 174.900 0.037 0.000 1.225 3 G CA 0.697 45.844 45.100 0.079 0.000 0.878 3 G HN 0.326 nan 8.290 nan 0.000 0.505 4 S N 1.870 117.600 115.700 0.050 0.000 2.407 4 S HA -0.180 4.289 4.470 -0.001 0.000 0.235 4 S C 1.597 176.199 174.600 0.003 0.000 1.036 4 S CA 1.659 59.874 58.200 0.026 0.000 1.013 4 S CB -0.349 62.872 63.200 0.034 0.000 0.820 4 S HN 0.693 nan 8.310 nan 0.000 0.476 5 N N 1.719 120.424 118.700 0.007 0.000 3.178 5 N HA 0.118 4.858 4.740 -0.001 0.000 0.300 5 N C -0.504 175.003 175.510 -0.005 0.000 1.242 5 N CA 0.067 53.119 53.050 0.003 0.000 1.192 5 N CB 0.399 38.891 38.487 0.009 0.000 1.463 5 N HN 0.187 nan 8.380 nan 0.000 0.539 6 K N 1.330 121.717 120.400 -0.022 0.000 2.143 6 K HA 0.297 4.616 4.320 -0.001 0.000 0.272 6 K C -0.813 175.774 176.600 -0.021 0.000 1.001 6 K CA -0.763 55.502 56.287 -0.037 0.000 0.915 6 K CB 1.097 33.542 32.500 -0.091 0.000 1.047 6 K HN 0.196 nan 8.250 nan 0.000 0.458 7 L N 6.383 127.599 121.223 -0.012 0.000 2.265 7 L HA 0.348 4.688 4.340 -0.001 0.000 0.289 7 L C -2.154 174.717 176.870 0.002 0.000 1.033 7 L CA -1.536 53.304 54.840 -0.001 0.000 0.814 7 L CB 1.021 43.082 42.059 0.004 0.000 1.203 7 L HN 0.510 nan 8.230 nan 0.000 0.423 8 P HA 0.229 nan 4.420 nan 0.000 0.267 8 P C 0.022 177.343 177.300 0.034 0.000 1.200 8 P CA -0.281 62.829 63.100 0.016 0.000 0.772 8 P CB 0.480 32.193 31.700 0.022 0.000 0.855 9 G N 0.440 109.274 108.800 0.057 0.000 2.651 9 G HA2 0.053 4.013 3.960 -0.001 0.000 0.260 9 G HA3 0.053 4.013 3.960 -0.001 0.000 0.260 9 G C 0.460 175.445 174.900 0.140 0.000 1.216 9 G CA -0.558 44.605 45.100 0.105 0.000 0.913 9 G HN 0.470 nan 8.290 nan 0.000 0.535 10 F N 1.329 121.317 119.950 0.063 0.000 2.065 10 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 10 F C 2.767 178.607 175.800 0.065 0.000 1.112 10 F CA 2.646 60.693 58.000 0.078 0.000 1.212 10 F CB -0.131 38.961 39.000 0.154 0.000 0.975 10 F HN 0.387 nan 8.300 nan 0.000 0.476 11 A N -0.738 122.286 122.820 0.339 0.000 1.933 11 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 11 A C 2.146 179.789 177.584 0.098 0.000 1.175 11 A CA 2.252 54.410 52.037 0.202 0.000 0.628 11 A CB -1.409 17.692 19.000 0.168 0.000 0.814 11 A HN 0.468 nan 8.150 nan 0.000 0.444 12 T N -0.159 114.460 114.554 0.108 0.000 2.652 12 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 12 T C 2.065 176.849 174.700 0.140 0.000 1.039 12 T CA 1.641 63.826 62.100 0.141 0.000 1.153 12 T CB -0.270 68.659 68.868 0.102 0.000 0.863 12 T HN 0.533 nan 8.240 nan 0.000 0.428 13 R N 1.089 121.613 120.500 0.040 0.000 2.091 13 R HA 0.014 4.353 4.340 -0.001 0.000 0.238 13 R C 2.799 179.071 176.300 -0.047 0.000 1.136 13 R CA 1.253 57.359 56.100 0.011 0.000 0.959 13 R CB -0.549 29.669 30.300 -0.138 0.000 0.856 13 R HN 0.367 nan 8.270 nan 0.000 0.437 14 A N 0.726 123.440 122.820 -0.177 0.000 2.024 14 A HA -0.135 4.185 4.320 -0.001 0.000 0.220 14 A C 2.004 179.535 177.584 -0.088 0.000 1.164 14 A CA 1.294 53.222 52.037 -0.182 0.000 0.643 14 A CB -0.285 18.601 19.000 -0.189 0.000 0.806 14 A HN 0.237 nan 8.150 nan 0.000 0.451 15 I N -3.243 117.291 120.570 -0.059 0.000 3.339 15 I HA 0.031 4.201 4.170 -0.001 0.000 0.285 15 I C 1.924 177.897 176.117 -0.240 0.000 1.201 15 I CA 0.775 61.983 61.300 -0.153 0.000 1.434 15 I CB 0.141 38.044 38.000 -0.161 0.000 1.152 15 I HN 0.371 nan 8.210 nan 0.000 0.443 16 H N -2.660 116.435 119.070 0.040 0.000 3.091 16 H HA 0.143 4.699 4.556 -0.000 0.000 0.249 16 H C 0.296 175.678 175.328 0.089 0.000 0.985 16 H CA -0.308 55.785 56.048 0.074 0.000 1.177 16 H CB 0.417 30.214 29.762 0.059 0.000 1.456 16 H HN 0.094 nan 8.280 nan 0.000 0.467 17 H N 0.337 119.471 119.070 0.107 0.000 3.125 17 H HA 0.189 4.744 4.556 -0.001 0.000 0.310 17 H C 1.341 176.717 175.328 0.081 0.000 0.980 17 H CA 1.497 57.584 56.048 0.065 0.000 1.422 17 H CB 0.020 29.782 29.762 -0.001 0.000 1.432 17 H HN 0.629 nan 8.280 nan 0.000 0.577 18 G N 3.421 111.912 108.800 -0.514 0.000 2.176 18 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.253 18 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.253 18 G C -0.429 174.471 174.900 0.000 0.000 0.979 18 G CA 0.337 45.239 45.100 -0.330 0.000 0.641 18 G HN 0.769 nan 8.290 nan 0.000 0.530 19 Y N 1.283 121.538 120.300 -0.076 0.000 2.326 19 Y HA 0.611 5.161 4.550 -0.000 0.000 0.329 19 Y C -1.179 174.746 175.900 0.041 0.000 0.973 19 Y CA -1.701 56.396 58.100 -0.004 0.000 1.162 19 Y CB 1.884 40.333 38.460 -0.019 0.000 1.147 19 Y HN 0.056 nan 8.280 nan 0.000 0.456 20 D N 8.118 128.255 120.400 -0.438 0.000 2.329 20 D HA 0.325 4.965 4.640 -0.001 0.000 0.232 20 D C -2.084 173.795 176.300 -0.702 0.000 1.088 20 D CA -2.437 51.319 54.000 -0.406 0.000 0.835 20 D CB 2.488 43.168 40.800 -0.199 0.000 1.078 20 D HN 0.331 nan 8.370 nan 0.000 0.495 21 P HA -0.155 nan 4.420 nan 0.000 0.217 21 P C 1.172 178.401 177.300 -0.119 0.000 1.148 21 P CA 0.953 63.865 63.100 -0.313 0.000 0.828 21 P CB 0.363 32.050 31.700 -0.022 0.000 0.783 22 Q N -0.409 119.323 119.800 -0.113 0.000 2.368 22 Q HA -0.149 4.191 4.340 -0.001 0.000 0.210 22 Q C 0.945 176.899 176.000 -0.077 0.000 0.982 22 Q CA 1.201 56.965 55.803 -0.066 0.000 0.884 22 Q CB -0.865 27.835 28.738 -0.063 0.000 0.933 22 Q HN 0.440 nan 8.270 nan 0.000 0.460 23 D N -0.580 119.751 120.400 -0.115 0.000 2.340 23 D HA -0.018 4.621 4.640 -0.001 0.000 0.220 23 D C 0.126 176.179 176.300 -0.412 0.000 1.039 23 D CA 0.384 54.254 54.000 -0.217 0.000 0.866 23 D CB 0.205 40.865 40.800 -0.232 0.000 0.913 23 D HN 0.387 nan 8.370 nan 0.000 0.523 24 H N -0.765 118.308 119.070 0.005 0.000 2.823 24 H HA 0.282 4.837 4.556 -0.000 0.000 0.222 24 H C 0.909 176.274 175.328 0.063 0.000 1.414 24 H CA -0.152 55.946 56.048 0.083 0.000 1.289 24 H CB 0.693 30.572 29.762 0.196 0.000 1.970 24 H HN 0.065 nan 8.280 nan 0.000 0.517 25 G N 0.753 109.610 108.800 0.095 0.000 2.187 25 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.261 25 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.261 25 G C 1.277 176.216 174.900 0.064 0.000 1.000 25 G CA 0.827 45.967 45.100 0.066 0.000 0.718 25 G HN 1.157 nan 8.290 nan 0.000 0.519 26 G N -1.624 107.218 108.800 0.070 0.000 2.176 26 G HA2 0.172 4.131 3.960 -0.001 0.000 0.253 26 G HA3 0.172 4.131 3.960 -0.001 0.000 0.253 26 G C 0.848 175.808 174.900 0.099 0.000 0.979 26 G CA 1.109 46.245 45.100 0.061 0.000 0.641 26 G HN 2.313 nan 8.290 nan 0.000 0.530 27 A N 0.886 123.797 122.820 0.151 0.000 2.526 27 A HA 0.550 4.870 4.320 -0.001 0.000 0.267 27 A C 1.611 179.328 177.584 0.222 0.000 1.095 27 A CA 0.725 52.857 52.037 0.159 0.000 0.775 27 A CB 0.084 19.181 19.000 0.163 0.000 1.036 27 A HN 0.939 nan 8.150 nan 0.000 0.510 28 L N 3.288 124.597 121.223 0.143 0.000 1.990 28 L HA -0.127 4.213 4.340 -0.001 0.000 0.213 28 L C 0.709 177.663 176.870 0.141 0.000 1.072 28 L CA 1.709 56.640 54.840 0.151 0.000 0.755 28 L CB -0.161 41.941 42.059 0.071 0.000 0.889 28 L HN 0.506 nan 8.230 nan 0.000 0.432 29 V N 1.228 121.150 119.914 0.014 0.000 2.509 29 V HA 0.223 4.343 4.120 -0.001 0.000 0.284 29 V C -2.046 173.913 176.094 -0.225 0.000 1.047 29 V CA -1.480 60.740 62.300 -0.134 0.000 0.952 29 V CB 0.821 32.573 31.823 -0.118 0.000 0.988 29 V HN 0.196 nan 8.190 nan 0.000 0.469 30 P HA 0.220 nan 4.420 nan 0.000 0.268 30 P C -2.612 174.531 177.300 -0.262 0.000 1.204 30 P CA -1.205 61.526 63.100 -0.615 0.000 0.768 30 P CB -0.279 30.884 31.700 -0.895 0.000 0.842 31 P HA 0.029 nan 4.420 nan 0.000 0.267 31 P C -0.496 176.762 177.300 -0.071 0.000 1.200 31 P CA 0.124 63.159 63.100 -0.108 0.000 0.772 31 P CB 0.249 31.886 31.700 -0.106 0.000 0.855 32 V N 4.036 123.890 119.914 -0.101 0.000 2.368 32 V HA 0.082 4.201 4.120 -0.001 0.000 0.266 32 V C -0.134 175.911 176.094 -0.083 0.000 1.045 32 V CA -0.270 62.008 62.300 -0.037 0.000 0.899 32 V CB -0.408 31.395 31.823 -0.034 0.000 1.006 32 V HN 0.405 nan 8.190 nan 0.000 0.470 33 Y N 3.422 123.693 120.300 -0.048 0.000 2.570 33 Y HA 0.232 4.781 4.550 -0.001 0.000 0.336 33 Y C 1.098 176.957 175.900 -0.067 0.000 1.284 33 Y CA -0.108 57.964 58.100 -0.046 0.000 1.761 33 Y CB 0.099 38.565 38.460 0.010 0.000 1.724 33 Y HN 0.640 nan 8.280 nan 0.000 0.455 34 Q N 2.072 121.854 119.800 -0.030 0.000 3.027 34 Q HA 0.157 4.496 4.340 -0.001 0.000 0.260 34 Q C -0.472 175.473 176.000 -0.092 0.000 1.379 34 Q CA 0.034 55.812 55.803 -0.042 0.000 1.038 34 Q CB 0.074 28.783 28.738 -0.048 0.000 1.578 34 Q HN 0.426 nan 8.270 nan 0.000 0.571 35 T N -0.297 114.192 114.554 -0.109 0.000 2.952 35 T HA 0.676 5.026 4.350 -0.001 0.000 0.305 35 T C 0.249 174.829 174.700 -0.200 0.000 1.064 35 T CA 0.070 62.047 62.100 -0.206 0.000 1.008 35 T CB 1.288 69.932 68.868 -0.374 0.000 1.078 35 T HN 0.355 nan 8.240 nan 0.000 0.459 36 A N 3.250 125.963 122.820 -0.178 0.000 1.903 36 A HA 0.368 4.687 4.320 -0.001 0.000 0.213 36 A C 1.293 178.783 177.584 -0.156 0.000 1.185 36 A CA 0.950 52.870 52.037 -0.195 0.000 0.628 36 A CB -0.321 18.612 19.000 -0.111 0.000 0.830 36 A HN 0.703 nan 8.150 nan 0.000 0.446 37 T N -1.910 112.601 114.554 -0.072 0.000 2.907 37 T HA 0.642 4.991 4.350 -0.001 0.000 0.290 37 T C -1.668 172.934 174.700 -0.164 0.000 1.066 37 T CA -0.503 61.671 62.100 0.124 0.000 1.012 37 T CB 0.718 69.747 68.868 0.268 0.000 1.184 37 T HN 0.075 nan 8.240 nan 0.000 0.522 38 F N 0.416 120.379 119.950 0.023 0.000 2.588 38 F HA 0.595 5.122 4.527 -0.001 0.000 0.314 38 F C 0.643 176.241 175.800 -0.337 0.000 1.069 38 F CA -0.662 57.291 58.000 -0.079 0.000 0.931 38 F CB 2.498 41.495 39.000 -0.004 0.000 1.260 38 F HN 0.365 nan 8.300 nan 0.000 0.465 39 T N 1.883 116.345 114.554 -0.153 0.000 2.945 39 T HA 0.677 5.027 4.350 -0.001 0.000 0.286 39 T C -1.207 173.256 174.700 -0.395 0.000 1.025 39 T CA -0.392 61.514 62.100 -0.324 0.000 1.039 39 T CB 0.661 69.468 68.868 -0.103 0.000 1.068 39 T HN 0.272 nan 8.240 nan 0.000 0.497 40 F N 2.161 122.197 119.950 0.144 0.000 2.532 40 F HA 0.391 4.918 4.527 -0.000 0.000 0.321 40 F C -1.126 174.671 175.800 -0.006 0.000 1.089 40 F CA -2.035 56.025 58.000 0.100 0.000 0.926 40 F CB 1.490 40.624 39.000 0.225 0.000 1.168 40 F HN 0.406 nan 8.300 nan 0.000 0.459 41 P HA 0.013 nan 4.420 nan 0.000 0.222 41 P C 0.032 177.368 177.300 0.061 0.000 1.153 41 P CA 0.904 63.996 63.100 -0.015 0.000 0.798 41 P CB 0.231 31.840 31.700 -0.152 0.000 0.796 42 T N -4.799 109.830 114.554 0.126 0.000 2.883 42 T HA 0.339 4.689 4.350 -0.001 0.000 0.301 42 T C 0.928 175.732 174.700 0.173 0.000 1.158 42 T CA -0.686 61.497 62.100 0.138 0.000 1.007 42 T CB 1.800 70.728 68.868 0.100 0.000 1.186 42 T HN -0.285 nan 8.240 nan 0.000 0.499 43 V N 1.342 121.331 119.914 0.125 0.000 2.363 43 V HA -0.226 3.894 4.120 -0.001 0.000 0.254 43 V C 2.512 178.607 176.094 0.001 0.000 1.074 43 V CA 2.490 64.834 62.300 0.073 0.000 1.069 43 V CB -0.948 30.911 31.823 0.059 0.000 0.659 43 V HN 0.957 nan 8.190 nan 0.000 0.455 44 E N -1.437 118.781 120.200 0.029 0.000 2.072 44 E HA -0.181 4.169 4.350 -0.001 0.000 0.190 44 E C 1.957 178.548 176.600 -0.016 0.000 0.982 44 E CA 1.274 57.675 56.400 0.002 0.000 0.803 44 E CB -0.422 29.294 29.700 0.025 0.000 0.755 44 E HN 0.766 nan 8.360 nan 0.000 0.453 45 Y N 0.853 121.103 120.300 -0.083 0.000 2.207 45 Y HA -0.200 4.350 4.550 -0.001 0.000 0.287 45 Y C 2.229 177.959 175.900 -0.282 0.000 1.156 45 Y CA 1.868 59.912 58.100 -0.093 0.000 1.182 45 Y CB -0.417 38.056 38.460 0.022 0.000 0.979 45 Y HN 0.080 nan 8.280 nan 0.000 0.521 46 G N -0.603 107.937 108.800 -0.433 0.000 2.421 46 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.217 46 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.217 46 G C 1.777 176.281 174.900 -0.659 0.000 1.143 46 G CA 0.672 44.956 45.100 -1.359 0.000 0.784 46 G HN 0.584 nan 8.290 nan 0.000 0.541 47 A N 1.064 123.712 122.820 -0.286 0.000 1.877 47 A HA 0.381 4.700 4.320 -0.001 0.000 0.216 47 A C 2.063 179.561 177.584 -0.142 0.000 1.186 47 A CA 1.650 53.627 52.037 -0.100 0.000 0.620 47 A CB -0.644 18.308 19.000 -0.079 0.000 0.822 47 A HN 0.917 nan 8.150 nan 0.000 0.443 48 A N -2.205 120.488 122.820 -0.210 0.000 3.004 48 A HA 0.497 4.817 4.320 -0.001 0.000 0.286 48 A C 0.403 177.785 177.584 -0.336 0.000 1.632 48 A CA 0.360 52.265 52.037 -0.219 0.000 1.339 48 A CB -0.854 18.034 19.000 -0.186 0.000 1.136 48 A HN 0.732 nan 8.150 nan 0.000 0.577 49 C N -0.721 118.388 119.300 -0.319 0.000 5.382 49 C HA 0.018 4.478 4.460 -0.001 0.000 0.329 49 C C 1.649 176.384 174.990 -0.425 0.000 0.673 49 C CA 0.272 59.057 59.018 -0.388 0.000 2.311 49 C CB -1.204 26.198 27.740 -0.564 0.000 2.104 49 C HN 0.744 nan 8.230 nan 0.000 0.328 50 F N 2.244 121.917 119.950 -0.462 0.000 2.146 50 F HA 0.044 4.570 4.527 -0.001 0.000 0.298 50 F C 2.469 178.111 175.800 -0.263 0.000 1.096 50 F CA 1.732 59.390 58.000 -0.570 0.000 1.275 50 F CB -0.390 38.286 39.000 -0.539 0.000 1.008 50 F HN 0.364 nan 8.300 nan 0.000 0.480 51 A N -0.226 122.571 122.820 -0.039 0.000 2.019 51 A HA 0.181 4.501 4.320 -0.001 0.000 0.219 51 A C 2.179 179.740 177.584 -0.037 0.000 1.164 51 A CA 1.658 53.672 52.037 -0.039 0.000 0.644 51 A CB -1.172 17.794 19.000 -0.056 0.000 0.805 51 A HN 0.665 nan 8.150 nan 0.000 0.449 52 G N -1.456 107.310 108.800 -0.058 0.000 2.218 52 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.216 52 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.216 52 G C -0.018 174.839 174.900 -0.070 0.000 0.994 52 G CA 0.239 45.315 45.100 -0.040 0.000 0.637 52 G HN 0.589 nan 8.290 nan 0.000 0.505 53 E N 0.534 120.679 120.200 -0.091 0.000 2.390 53 E HA 0.529 4.879 4.350 -0.001 0.000 0.261 53 E C 0.507 177.013 176.600 -0.158 0.000 1.076 53 E CA 0.316 56.654 56.400 -0.104 0.000 0.905 53 E CB 0.498 30.141 29.700 -0.095 0.000 0.984 53 E HN 0.625 nan 8.360 nan 0.000 0.427 54 Q N 0.819 120.530 119.800 -0.148 0.000 3.185 54 Q HA -0.251 4.088 4.340 -0.001 0.000 0.034 54 Q C -0.921 174.964 176.000 -0.192 0.000 1.683 54 Q CA 0.834 56.522 55.803 -0.192 0.000 0.263 54 Q CB -0.536 27.995 28.738 -0.346 0.000 0.583 54 Q HN 0.685 nan 8.270 nan 0.000 0.322 55 A N 3.852 126.589 122.820 -0.138 0.000 2.327 55 A HA 0.518 4.838 4.320 -0.001 0.000 0.228 55 A C 0.972 178.431 177.584 -0.209 0.000 1.275 55 A CA 0.594 52.543 52.037 -0.148 0.000 0.875 55 A CB -0.433 18.511 19.000 -0.094 0.000 0.925 55 A HN 1.011 nan 8.150 nan 0.000 0.493 56 G N -0.993 107.705 108.800 -0.170 0.000 2.653 56 G HA2 0.411 4.371 3.960 -0.001 0.000 0.265 56 G HA3 0.411 4.371 3.960 -0.001 0.000 0.265 56 G C -0.259 174.461 174.900 -0.301 0.000 1.237 56 G CA -0.314 44.735 45.100 -0.084 0.000 0.946 56 G HN 0.495 nan 8.290 nan 0.000 0.522 57 H N -0.827 118.157 119.070 -0.143 0.000 2.621 57 H HA 0.396 4.952 4.556 -0.000 0.000 0.360 57 H C 0.019 175.242 175.328 -0.175 0.000 1.163 57 H CA -0.271 55.482 56.048 -0.490 0.000 1.194 57 H CB 2.008 30.980 29.762 -1.317 0.000 1.649 57 H HN 0.513 nan 8.280 nan 0.000 0.532 58 F N -0.698 119.235 119.950 -0.028 0.000 2.671 58 F HA 0.340 4.867 4.527 -0.000 0.000 0.303 58 F C -0.530 175.554 175.800 0.473 0.000 0.935 58 F CA -0.520 57.607 58.000 0.211 0.000 1.136 58 F CB 1.081 40.120 39.000 0.066 0.000 0.929 58 F HN 0.328 nan 8.300 nan 0.000 0.659 59 Y N 0.517 120.812 120.300 -0.008 0.000 2.436 59 Y HA 0.400 4.950 4.550 -0.000 0.000 0.327 59 Y C 0.664 176.585 175.900 0.037 0.000 1.138 59 Y CA -0.792 57.415 58.100 0.179 0.000 1.042 59 Y CB 2.217 40.861 38.460 0.306 0.000 1.302 59 Y HN -0.049 nan 8.280 nan 0.000 0.439 60 S N 3.514 119.077 115.700 -0.229 0.000 2.453 60 S HA -0.101 4.369 4.470 -0.001 0.000 0.231 60 S C 1.859 176.369 174.600 -0.149 0.000 1.005 60 S CA 1.110 59.233 58.200 -0.129 0.000 0.949 60 S CB -0.114 63.041 63.200 -0.073 0.000 0.774 60 S HN 0.744 nan 8.310 nan 0.000 0.510 61 R N 0.958 121.337 120.500 -0.202 0.000 2.081 61 R HA -0.085 4.255 4.340 -0.001 0.000 0.235 61 R C 1.794 178.119 176.300 0.041 0.000 1.131 61 R CA 1.448 57.542 56.100 -0.011 0.000 0.960 61 R CB -0.347 30.033 30.300 0.134 0.000 0.856 61 R HN 0.265 nan 8.270 nan 0.000 0.436 62 I N -0.426 120.182 120.570 0.063 0.000 2.133 62 I HA -0.089 4.081 4.170 -0.001 0.000 0.238 62 I C 0.855 176.924 176.117 -0.081 0.000 1.074 62 I CA 1.416 62.716 61.300 0.000 0.000 1.342 62 I CB -0.073 37.898 38.000 -0.048 0.000 1.053 62 I HN 0.145 nan 8.210 nan 0.000 0.404 63 S N -0.194 115.411 115.700 -0.157 0.000 2.542 63 S HA 0.434 4.903 4.470 -0.001 0.000 0.276 63 S C -1.345 173.207 174.600 -0.080 0.000 1.148 63 S CA -0.875 57.267 58.200 -0.097 0.000 0.886 63 S CB 0.831 63.953 63.200 -0.129 0.000 1.109 63 S HN 0.276 nan 8.310 nan 0.000 0.458 64 N N 3.515 122.152 118.700 -0.106 0.000 2.287 64 N HA 0.440 5.180 4.740 -0.001 0.000 0.289 64 N C -2.558 172.734 175.510 -0.363 0.000 1.066 64 N CA -1.799 51.080 53.050 -0.285 0.000 0.841 64 N CB 2.291 40.737 38.487 -0.069 0.000 1.599 64 N HN 0.273 nan 8.380 nan 0.000 0.476 65 P HA -0.068 nan 4.420 nan 0.000 0.216 65 P C 1.100 178.268 177.300 -0.220 0.000 1.150 65 P CA 1.640 64.453 63.100 -0.478 0.000 0.837 65 P CB 0.276 31.483 31.700 -0.822 0.000 0.786 66 T N -0.206 114.264 114.554 -0.140 0.000 2.674 66 T HA -0.129 4.220 4.350 -0.001 0.000 0.265 66 T C 1.699 176.365 174.700 -0.057 0.000 1.039 66 T CA 1.192 63.263 62.100 -0.049 0.000 1.150 66 T CB -0.987 67.896 68.868 0.025 0.000 0.864 66 T HN -0.046 nan 8.240 nan 0.000 0.427 67 L N 1.544 122.736 121.223 -0.051 0.000 2.042 67 L HA -0.109 4.231 4.340 -0.001 0.000 0.210 67 L C 2.100 178.954 176.870 -0.027 0.000 1.076 67 L CA 1.738 56.556 54.840 -0.036 0.000 0.749 67 L CB -0.925 41.116 42.059 -0.030 0.000 0.893 67 L HN 0.347 nan 8.230 nan 0.000 0.432 68 N N -1.228 117.454 118.700 -0.030 0.000 2.244 68 N HA -0.184 4.555 4.740 -0.001 0.000 0.183 68 N C 1.702 177.213 175.510 0.002 0.000 1.016 68 N CA 0.612 53.661 53.050 -0.001 0.000 0.866 68 N CB -0.149 38.353 38.487 0.025 0.000 0.980 68 N HN 0.163 nan 8.380 nan 0.000 0.430 69 L N 1.062 122.276 121.223 -0.015 0.000 1.994 69 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 69 L C 1.957 178.823 176.870 -0.007 0.000 1.071 69 L CA 1.306 56.141 54.840 -0.010 0.000 0.745 69 L CB -0.816 41.215 42.059 -0.046 0.000 0.892 69 L HN 0.164 nan 8.230 nan 0.000 0.431 70 L N -0.236 120.970 121.223 -0.028 0.000 2.043 70 L HA -0.244 4.095 4.340 -0.001 0.000 0.212 70 L C 2.317 179.185 176.870 -0.003 0.000 1.075 70 L CA 1.946 56.771 54.840 -0.026 0.000 0.752 70 L CB -0.750 41.287 42.059 -0.036 0.000 0.891 70 L HN 0.443 nan 8.230 nan 0.000 0.432 71 E N -0.521 119.683 120.200 0.007 0.000 2.072 71 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 71 E C 2.201 178.824 176.600 0.038 0.000 0.985 71 E CA 1.071 57.483 56.400 0.020 0.000 0.801 71 E CB -0.325 29.386 29.700 0.018 0.000 0.750 71 E HN 0.670 nan 8.360 nan 0.000 0.452 72 A N 1.225 124.080 122.820 0.058 0.000 1.930 72 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 72 A C 2.073 179.761 177.584 0.174 0.000 1.175 72 A CA 1.378 53.486 52.037 0.117 0.000 0.627 72 A CB -0.337 18.735 19.000 0.120 0.000 0.815 72 A HN 0.048 nan 8.150 nan 0.000 0.443 73 R N -1.397 119.184 120.500 0.136 0.000 2.066 73 R HA -0.054 4.286 4.340 -0.001 0.000 0.232 73 R C 2.073 178.351 176.300 -0.035 0.000 1.131 73 R CA 1.574 57.728 56.100 0.091 0.000 0.955 73 R CB -0.231 30.092 30.300 0.038 0.000 0.851 73 R HN 0.360 nan 8.270 nan 0.000 0.432 74 M N 0.094 119.680 119.600 -0.023 0.000 2.229 74 M HA -0.050 4.430 4.480 -0.001 0.000 0.264 74 M C 2.285 178.574 176.300 -0.019 0.000 1.063 74 M CA 1.508 56.787 55.300 -0.034 0.000 1.114 74 M CB -0.917 31.674 32.600 -0.014 0.000 1.387 74 M HN 0.291 nan 8.290 nan 0.000 0.420 75 A N -0.614 122.203 122.820 -0.005 0.000 1.858 75 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 75 A C 2.486 180.036 177.584 -0.057 0.000 1.190 75 A CA 2.337 54.371 52.037 -0.004 0.000 0.617 75 A CB -1.099 17.913 19.000 0.019 0.000 0.827 75 A HN 0.467 nan 8.150 nan 0.000 0.443 76 S N -0.725 114.886 115.700 -0.147 0.000 2.359 76 S HA -0.167 4.302 4.470 -0.001 0.000 0.223 76 S C 1.909 176.382 174.600 -0.211 0.000 1.039 76 S CA 1.751 59.773 58.200 -0.296 0.000 1.042 76 S CB -0.455 62.295 63.200 -0.749 0.000 0.915 76 S HN 0.298 nan 8.310 nan 0.000 0.439 77 L N 1.878 122.974 121.223 -0.211 0.000 2.043 77 L HA -0.017 4.322 4.340 -0.001 0.000 0.212 77 L C 2.466 179.361 176.870 0.041 0.000 1.075 77 L CA 1.783 56.519 54.840 -0.173 0.000 0.752 77 L CB -1.067 40.870 42.059 -0.203 0.000 0.891 77 L HN 0.370 nan 8.230 nan 0.000 0.432 78 E N -0.807 119.419 120.200 0.042 0.000 2.478 78 E HA 0.113 4.462 4.350 -0.001 0.000 0.194 78 E C 1.128 177.757 176.600 0.048 0.000 1.045 78 E CA 0.704 57.156 56.400 0.086 0.000 0.868 78 E CB 0.072 29.834 29.700 0.104 0.000 0.885 78 E HN 0.477 nan 8.360 nan 0.000 0.505 79 G N 1.385 110.192 108.800 0.012 0.000 2.289 79 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.280 79 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.280 79 G C 0.317 175.221 174.900 0.006 0.000 1.089 79 G CA 0.227 45.328 45.100 0.002 0.000 0.939 79 G HN 0.454 nan 8.290 nan 0.000 0.499 80 G N -1.616 107.187 108.800 0.005 0.000 2.630 80 G HA2 0.687 4.646 3.960 -0.001 0.000 0.296 80 G HA3 0.687 4.646 3.960 -0.001 0.000 0.296 80 G C 0.387 175.293 174.900 0.011 0.000 1.285 80 G CA 0.083 45.190 45.100 0.012 0.000 0.958 80 G HN 0.191 nan 8.290 nan 0.000 0.479 81 E N -0.699 119.511 120.200 0.016 0.000 2.112 81 E HA 0.272 4.622 4.350 -0.001 0.000 0.190 81 E C 0.975 177.590 176.600 0.025 0.000 0.979 81 E CA 1.028 57.440 56.400 0.019 0.000 0.814 81 E CB 0.272 29.983 29.700 0.018 0.000 0.762 81 E HN 0.548 nan 8.360 nan 0.000 0.460 82 A N 0.030 122.865 122.820 0.025 0.000 2.594 82 A HA 0.669 4.989 4.320 -0.001 0.000 0.295 82 A C -0.524 177.078 177.584 0.030 0.000 1.071 82 A CA -0.246 51.808 52.037 0.028 0.000 0.685 82 A CB 1.806 20.820 19.000 0.024 0.000 1.285 82 A HN 0.130 nan 8.150 nan 0.000 0.405 83 G N -0.156 108.663 108.800 0.032 0.000 2.498 83 G HA2 0.653 4.613 3.960 -0.001 0.000 0.312 83 G HA3 0.653 4.613 3.960 -0.001 0.000 0.312 83 G C -1.460 173.458 174.900 0.031 0.000 1.230 83 G CA -0.566 44.554 45.100 0.034 0.000 0.968 83 G HN 0.852 nan 8.290 nan 0.000 0.481 84 L N 0.628 121.872 121.223 0.035 0.000 2.464 84 L HA 0.704 5.044 4.340 -0.001 0.000 0.266 84 L C -0.354 176.535 176.870 0.032 0.000 0.965 84 L CA -0.942 53.917 54.840 0.031 0.000 0.833 84 L CB 1.985 44.065 42.059 0.035 0.000 1.296 84 L HN 0.720 nan 8.230 nan 0.000 0.405 85 A N 5.128 127.961 122.820 0.022 0.000 2.304 85 A HA 0.840 5.160 4.320 -0.001 0.000 0.323 85 A C -1.100 176.496 177.584 0.020 0.000 1.195 85 A CA -0.350 51.699 52.037 0.019 0.000 0.826 85 A CB 1.214 20.218 19.000 0.006 0.000 1.184 85 A HN 0.583 nan 8.150 nan 0.000 0.496 86 L N 0.766 122.004 121.223 0.025 0.000 2.322 86 L HA 0.674 5.014 4.340 -0.001 0.000 0.252 86 L C 1.397 178.281 176.870 0.024 0.000 1.055 86 L CA -0.155 54.700 54.840 0.026 0.000 0.849 86 L CB 1.488 43.566 42.059 0.031 0.000 1.446 86 L HN 0.704 nan 8.230 nan 0.000 0.416 87 A N -0.311 122.524 122.820 0.025 0.000 2.119 87 A HA 0.306 4.626 4.320 -0.001 0.000 0.217 87 A C 0.641 178.242 177.584 0.029 0.000 1.153 87 A CA 1.268 53.320 52.037 0.025 0.000 0.692 87 A CB -0.452 18.564 19.000 0.026 0.000 0.799 87 A HN 0.725 nan 8.150 nan 0.000 0.458 88 S N -4.711 111.008 115.700 0.031 0.000 2.595 88 S HA 0.488 4.957 4.470 -0.001 0.000 0.270 88 S C 0.962 175.584 174.600 0.036 0.000 1.145 88 S CA 0.090 58.311 58.200 0.035 0.000 0.825 88 S CB 0.691 63.915 63.200 0.040 0.000 1.107 88 S HN 0.818 nan 8.310 nan 0.000 0.461 89 G N 0.996 109.819 108.800 0.038 0.000 2.505 89 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.220 89 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.220 89 G C 1.139 176.059 174.900 0.034 0.000 1.145 89 G CA 1.427 46.549 45.100 0.036 0.000 0.761 89 G HN 0.562 nan 8.290 nan 0.000 0.571 90 M N 1.040 120.664 119.600 0.039 0.000 2.229 90 M HA 0.061 4.541 4.480 -0.001 0.000 0.264 90 M C 2.809 179.078 176.300 -0.053 0.000 1.063 90 M CA 0.941 56.245 55.300 0.006 0.000 1.114 90 M CB -1.630 30.992 32.600 0.036 0.000 1.387 90 M HN 0.263 nan 8.290 nan 0.000 0.420 91 G N -0.105 108.688 108.800 -0.011 0.000 2.440 91 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.218 91 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.218 91 G C 1.637 176.533 174.900 -0.007 0.000 1.154 91 G CA 1.301 46.397 45.100 -0.007 0.000 0.767 91 G HN 0.543 nan 8.290 nan 0.000 0.552 92 A N 0.392 123.217 122.820 0.008 0.000 1.897 92 A HA 0.181 4.501 4.320 -0.001 0.000 0.215 92 A C 2.404 179.994 177.584 0.009 0.000 1.181 92 A CA 1.059 53.110 52.037 0.024 0.000 0.620 92 A CB -0.264 18.763 19.000 0.045 0.000 0.821 92 A HN 0.362 nan 8.150 nan 0.000 0.443 93 I N 0.284 120.845 120.570 -0.015 0.000 2.133 93 I HA -0.243 3.926 4.170 -0.001 0.000 0.238 93 I C 2.966 178.981 176.117 -0.170 0.000 1.074 93 I CA 1.953 63.231 61.300 -0.037 0.000 1.342 93 I CB -0.590 37.392 38.000 -0.030 0.000 1.053 93 I HN 0.540 nan 8.210 nan 0.000 0.404 94 T N -2.310 112.020 114.554 -0.374 0.000 2.746 94 T HA -0.139 4.211 4.350 -0.001 0.000 0.267 94 T C 1.979 176.633 174.700 -0.076 0.000 1.039 94 T CA 1.668 63.398 62.100 -0.616 0.000 1.142 94 T CB -0.571 67.869 68.868 -0.713 0.000 0.866 94 T HN 0.171 nan 8.240 nan 0.000 0.444 95 S N 1.134 116.854 115.700 0.033 0.000 2.399 95 S HA -0.074 4.395 4.470 -0.001 0.000 0.231 95 S C 2.296 176.970 174.600 0.122 0.000 1.022 95 S CA 1.494 59.774 58.200 0.133 0.000 0.983 95 S CB -0.811 62.438 63.200 0.082 0.000 0.803 95 S HN 0.690 nan 8.310 nan 0.000 0.480 96 T N 2.883 117.476 114.554 0.065 0.000 2.668 96 T HA 0.049 4.398 4.350 -0.001 0.000 0.262 96 T C 1.756 176.498 174.700 0.070 0.000 1.045 96 T CA 1.018 63.157 62.100 0.066 0.000 1.152 96 T CB -0.423 68.480 68.868 0.060 0.000 0.864 96 T HN 0.257 nan 8.240 nan 0.000 0.419 97 L N -1.134 120.107 121.223 0.029 0.000 2.141 97 L HA -0.012 4.328 4.340 -0.001 0.000 0.209 97 L C 2.393 179.284 176.870 0.035 0.000 1.094 97 L CA 1.173 56.008 54.840 -0.007 0.000 0.763 97 L CB -0.490 41.542 42.059 -0.045 0.000 0.908 97 L HN 0.396 nan 8.230 nan 0.000 0.437 98 W N 0.062 121.427 121.300 0.109 0.000 2.425 98 W HA -0.139 4.520 4.660 -0.001 0.000 0.277 98 W C 2.549 179.082 176.519 0.022 0.000 1.231 98 W CA 0.763 58.146 57.345 0.063 0.000 1.248 98 W CB -0.194 29.290 29.460 0.041 0.000 1.117 98 W HN 0.031 nan 8.180 nan 0.000 0.568 99 T N 0.682 115.391 114.554 0.258 0.000 2.812 99 T HA -0.098 4.252 4.350 -0.001 0.000 0.264 99 T C 1.619 176.384 174.700 0.109 0.000 1.042 99 T CA 0.926 63.117 62.100 0.151 0.000 1.140 99 T CB -0.361 68.575 68.868 0.113 0.000 0.870 99 T HN 0.057 nan 8.240 nan 0.000 0.445 100 L N 0.123 121.400 121.223 0.090 0.000 2.567 100 L HA 0.352 4.692 4.340 -0.001 0.000 0.225 100 L C 0.156 177.053 176.870 0.045 0.000 1.119 100 L CA 0.204 55.078 54.840 0.057 0.000 0.871 100 L CB -0.049 42.035 42.059 0.041 0.000 1.036 100 L HN 0.135 nan 8.230 nan 0.000 0.459 101 L N -0.208 121.049 121.223 0.057 0.000 2.354 101 L HA 0.615 4.955 4.340 -0.001 0.000 0.269 101 L C -0.324 176.590 176.870 0.073 0.000 1.005 101 L CA -0.748 54.110 54.840 0.030 0.000 0.819 101 L CB 1.834 43.869 42.059 -0.040 0.000 1.311 101 L HN -0.052 nan 8.230 nan 0.000 0.423 102 R N 0.944 121.476 120.500 0.053 0.000 2.799 102 R HA 0.487 4.827 4.340 -0.001 0.000 0.270 102 R C -2.753 173.580 176.300 0.055 0.000 1.010 102 R CA -2.466 53.676 56.100 0.071 0.000 0.916 102 R CB 1.542 31.877 30.300 0.059 0.000 1.228 102 R HN 0.196 nan 8.270 nan 0.000 0.469 103 P HA 0.043 nan 4.420 nan 0.000 0.262 103 P C 0.698 178.016 177.300 0.031 0.000 1.182 103 P CA 1.366 64.502 63.100 0.059 0.000 0.761 103 P CB 0.372 32.115 31.700 0.072 0.000 0.795 104 G N 2.383 111.192 108.800 0.015 0.000 2.336 104 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.233 104 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.233 104 G C 0.015 174.912 174.900 -0.005 0.000 1.053 104 G CA -0.175 44.928 45.100 0.005 0.000 0.625 104 G HN 0.522 nan 8.290 nan 0.000 0.511 105 D N 1.412 121.809 120.400 -0.004 0.000 2.419 105 D HA 0.415 5.054 4.640 -0.001 0.000 0.236 105 D C 0.504 176.781 176.300 -0.039 0.000 1.165 105 D CA 0.595 54.586 54.000 -0.015 0.000 0.882 105 D CB 0.834 41.627 40.800 -0.011 0.000 1.201 105 D HN 0.604 nan 8.370 nan 0.000 0.443 106 E N 0.277 120.452 120.200 -0.043 0.000 2.183 106 E HA 0.461 4.811 4.350 -0.001 0.000 0.271 106 E C -1.486 175.070 176.600 -0.074 0.000 0.919 106 E CA -0.862 55.499 56.400 -0.065 0.000 0.781 106 E CB 1.932 31.602 29.700 -0.051 0.000 1.140 106 E HN 0.155 nan 8.360 nan 0.000 0.402 107 V N 6.375 126.222 119.914 -0.111 0.000 2.448 107 V HA 0.437 4.557 4.120 -0.001 0.000 0.295 107 V C -0.945 175.082 176.094 -0.112 0.000 1.025 107 V CA -0.587 61.649 62.300 -0.107 0.000 0.859 107 V CB 1.168 32.899 31.823 -0.153 0.000 0.988 107 V HN 0.666 nan 8.190 nan 0.000 0.431 108 L N 7.266 128.456 121.223 -0.056 0.000 2.307 108 L HA 0.568 4.907 4.340 -0.001 0.000 0.282 108 L C -0.596 176.277 176.870 0.005 0.000 1.051 108 L CA -0.417 54.398 54.840 -0.042 0.000 0.804 108 L CB 1.464 43.515 42.059 -0.013 0.000 1.197 108 L HN 0.491 nan 8.230 nan 0.000 0.431 109 L N 2.150 123.348 121.223 -0.041 0.000 2.386 109 L HA 0.544 4.884 4.340 -0.001 0.000 0.271 109 L C 0.677 177.614 176.870 0.111 0.000 0.993 109 L CA -0.746 54.097 54.840 0.005 0.000 0.819 109 L CB 1.888 43.758 42.059 -0.315 0.000 1.294 109 L HN 0.638 nan 8.230 nan 0.000 0.414 110 G N 0.804 109.740 108.800 0.227 0.000 2.562 110 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.233 110 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.233 110 G C 0.671 175.732 174.900 0.268 0.000 1.266 110 G CA -0.212 45.002 45.100 0.190 0.000 0.852 110 G HN 0.762 nan 8.290 nan 0.000 0.581 111 N N -0.720 118.065 118.700 0.142 0.000 2.166 111 N HA -0.073 4.667 4.740 -0.001 0.000 0.186 111 N C 1.453 177.060 175.510 0.161 0.000 1.019 111 N CA 1.585 54.720 53.050 0.142 0.000 0.856 111 N CB -0.076 38.372 38.487 -0.065 0.000 0.993 111 N HN 0.741 nan 8.380 nan 0.000 0.426 112 T N -1.702 112.928 114.554 0.127 0.000 2.887 112 T HA 0.741 5.090 4.350 -0.001 0.000 0.288 112 T C -0.287 174.538 174.700 0.208 0.000 1.021 112 T CA -0.847 61.321 62.100 0.114 0.000 1.000 112 T CB 2.131 71.004 68.868 0.009 0.000 1.034 112 T HN -0.091 nan 8.240 nan 0.000 0.467 113 L N 1.399 122.762 121.223 0.234 0.000 2.393 113 L HA 0.477 4.817 4.340 -0.001 0.000 0.260 113 L C -0.849 176.162 176.870 0.235 0.000 1.002 113 L CA -1.653 53.367 54.840 0.301 0.000 0.818 113 L CB 2.002 44.333 42.059 0.454 0.000 1.369 113 L HN 0.781 nan 8.230 nan 0.000 0.412 114 Y N 1.064 121.446 120.300 0.136 0.000 2.881 114 Y HA -0.030 4.519 4.550 -0.001 0.000 0.335 114 Y C 1.335 177.321 175.900 0.144 0.000 1.263 114 Y CA 0.796 58.967 58.100 0.117 0.000 1.572 114 Y CB 1.164 39.697 38.460 0.123 0.000 1.237 114 Y HN 0.731 nan 8.280 nan 0.000 0.568 115 G N 3.810 112.392 108.800 -0.364 0.000 2.545 115 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.222 115 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.222 115 G C 1.528 176.329 174.900 -0.165 0.000 1.126 115 G CA 1.234 46.169 45.100 -0.276 0.000 0.754 115 G HN 0.802 nan 8.290 nan 0.000 0.583 116 C N -0.006 119.030 119.300 -0.439 0.000 2.450 116 C HA 0.081 4.541 4.460 -0.001 0.000 0.279 116 C C 3.212 178.294 174.990 0.154 0.000 1.335 116 C CA 1.353 60.315 59.018 -0.092 0.000 1.749 116 C CB -0.850 26.848 27.740 -0.070 0.000 1.963 116 C HN 0.461 nan 8.230 nan 0.000 0.501 117 T N 0.520 115.221 114.554 0.244 0.000 2.737 117 T HA -0.146 4.204 4.350 -0.001 0.000 0.265 117 T C 1.501 176.353 174.700 0.252 0.000 1.038 117 T CA 1.355 63.623 62.100 0.279 0.000 1.144 117 T CB -0.425 68.645 68.868 0.336 0.000 0.866 117 T HN 0.541 nan 8.240 nan 0.000 0.434 118 F N 1.950 121.979 119.950 0.132 0.000 2.161 118 F HA -0.079 4.448 4.527 0.000 0.000 0.300 118 F C 2.350 178.267 175.800 0.196 0.000 1.089 118 F CA 1.084 59.192 58.000 0.180 0.000 1.282 118 F CB -0.357 38.728 39.000 0.142 0.000 1.010 118 F HN 0.140 nan 8.300 nan 0.000 0.485 119 A N 0.059 123.113 122.820 0.390 0.000 1.873 119 A HA -0.176 4.144 4.320 -0.001 0.000 0.215 119 A C 2.070 179.809 177.584 0.259 0.000 1.186 119 A CA 1.342 53.607 52.037 0.380 0.000 0.616 119 A CB -1.553 17.636 19.000 0.314 0.000 0.823 119 A HN 0.486 nan 8.150 nan 0.000 0.442 120 F N 0.780 120.766 119.950 0.061 0.000 2.087 120 F HA -0.226 4.301 4.527 -0.001 0.000 0.299 120 F C 1.859 177.571 175.800 -0.147 0.000 1.100 120 F CA 1.923 59.901 58.000 -0.035 0.000 1.226 120 F CB -0.638 38.299 39.000 -0.104 0.000 0.983 120 F HN 0.146 nan 8.300 nan 0.000 0.479 121 L N -1.012 119.960 121.223 -0.417 0.000 2.044 121 L HA -0.212 4.128 4.340 -0.001 0.000 0.205 121 L C 2.737 179.207 176.870 -0.666 0.000 1.075 121 L CA 1.409 55.818 54.840 -0.719 0.000 0.747 121 L CB -0.861 40.806 42.059 -0.653 0.000 0.903 121 L HN 0.184 nan 8.230 nan 0.000 0.435 122 H N -1.521 117.243 119.070 -0.509 0.000 2.415 122 H HA 0.051 4.607 4.556 -0.000 0.000 0.297 122 H C 1.383 176.434 175.328 -0.463 0.000 1.048 122 H CA 1.098 56.811 56.048 -0.559 0.000 1.365 122 H CB 0.352 29.636 29.762 -0.796 0.000 1.421 122 H HN 0.410 nan 8.280 nan 0.000 0.533 123 H N -0.910 118.175 119.070 0.025 0.000 2.652 123 H HA 0.238 4.794 4.556 -0.001 0.000 0.274 123 H C 1.389 176.762 175.328 0.076 0.000 1.021 123 H CA 0.517 56.600 56.048 0.058 0.000 1.187 123 H CB 1.132 30.954 29.762 0.099 0.000 1.505 123 H HN 0.322 nan 8.280 nan 0.000 0.530 124 G N 0.552 109.414 108.800 0.102 0.000 2.542 124 G HA2 0.054 4.013 3.960 -0.001 0.000 0.208 124 G HA3 0.054 4.013 3.960 -0.001 0.000 0.208 124 G C 1.208 176.188 174.900 0.133 0.000 1.976 124 G CA -0.123 45.101 45.100 0.205 0.000 0.722 124 G HN 0.207 nan 8.290 nan 0.000 0.798 125 I N 1.540 121.859 120.570 -0.418 0.000 2.335 125 I HA -0.087 4.082 4.170 -0.001 0.000 0.251 125 I C 2.520 178.509 176.117 -0.213 0.000 1.129 125 I CA 1.814 62.816 61.300 -0.496 0.000 1.402 125 I CB -0.202 36.964 38.000 -1.390 0.000 1.069 125 I HN 0.320 nan 8.210 nan 0.000 0.424 126 G N -0.046 108.553 108.800 -0.336 0.000 2.448 126 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.219 126 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.219 126 G C 1.379 176.212 174.900 -0.112 0.000 1.127 126 G CA 0.487 45.438 45.100 -0.248 0.000 0.766 126 G HN 0.522 nan 8.290 nan 0.000 0.552 127 E N -0.579 119.582 120.200 -0.065 0.000 2.511 127 E HA 0.074 4.424 4.350 -0.001 0.000 0.196 127 E C 0.145 176.599 176.600 -0.244 0.000 1.066 127 E CA -0.126 56.197 56.400 -0.128 0.000 0.871 127 E CB -0.015 29.598 29.700 -0.145 0.000 0.863 127 E HN 0.523 nan 8.360 nan 0.000 0.520 128 F N 0.223 120.182 119.950 0.015 0.000 2.925 128 F HA 0.280 4.806 4.527 -0.001 0.000 0.302 128 F C 1.370 177.184 175.800 0.023 0.000 1.189 128 F CA -0.098 57.936 58.000 0.058 0.000 1.346 128 F CB 0.881 39.979 39.000 0.164 0.000 0.954 128 F HN 0.003 nan 8.300 nan 0.000 0.506 129 G N -0.046 108.801 108.800 0.078 0.000 2.184 129 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.264 129 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.264 129 G C 0.058 174.965 174.900 0.012 0.000 0.975 129 G CA 0.124 45.248 45.100 0.041 0.000 0.642 129 G HN 0.197 nan 8.290 nan 0.000 0.536 130 V N 1.439 121.345 119.914 -0.013 0.000 2.461 130 V HA 0.364 4.484 4.120 -0.001 0.000 0.275 130 V C 0.822 176.846 176.094 -0.117 0.000 1.047 130 V CA -0.281 61.977 62.300 -0.071 0.000 0.955 130 V CB 1.395 33.143 31.823 -0.126 0.000 0.988 130 V HN 0.341 nan 8.190 nan 0.000 0.471 131 K N 5.426 125.765 120.400 -0.101 0.000 2.185 131 K HA 0.646 4.966 4.320 -0.001 0.000 0.271 131 K C -0.980 175.524 176.600 -0.160 0.000 1.013 131 K CA -0.295 55.928 56.287 -0.108 0.000 0.943 131 K CB 0.901 33.361 32.500 -0.067 0.000 0.998 131 K HN 0.477 nan 8.250 nan 0.000 0.468 132 L N 3.017 124.133 121.223 -0.179 0.000 2.385 132 L HA 0.555 4.895 4.340 -0.001 0.000 0.273 132 L C -0.363 176.424 176.870 -0.139 0.000 0.990 132 L CA -1.100 53.593 54.840 -0.245 0.000 0.821 132 L CB 1.467 43.261 42.059 -0.442 0.000 1.279 132 L HN 0.377 nan 8.230 nan 0.000 0.412 133 R N 0.859 121.276 120.500 -0.137 0.000 2.575 133 R HA 0.454 4.794 4.340 -0.001 0.000 0.293 133 R C -1.107 175.150 176.300 -0.072 0.000 0.983 133 R CA -1.044 55.031 56.100 -0.042 0.000 0.887 133 R CB 1.763 32.057 30.300 -0.010 0.000 1.184 133 R HN 0.556 nan 8.270 nan 0.000 0.445 134 H N 0.244 119.342 119.070 0.046 0.000 2.548 134 H HA 0.526 5.082 4.556 -0.000 0.000 0.331 134 H C -0.086 175.262 175.328 0.034 0.000 1.093 134 H CA 0.010 56.099 56.048 0.068 0.000 1.367 134 H CB 1.198 31.031 29.762 0.118 0.000 1.455 134 H HN 0.137 nan 8.280 nan 0.000 0.519 135 V N 1.957 121.946 119.914 0.124 0.000 3.087 135 V HA 0.071 4.191 4.120 -0.001 0.000 0.306 135 V C -0.439 175.659 176.094 0.008 0.000 1.187 135 V CA -1.135 61.195 62.300 0.051 0.000 0.999 135 V CB 2.337 34.168 31.823 0.014 0.000 1.049 135 V HN 0.750 nan 8.190 nan 0.000 0.431 136 D N 3.332 123.714 120.400 -0.030 0.000 2.346 136 D HA 0.146 4.785 4.640 -0.001 0.000 0.260 136 D C 0.729 176.988 176.300 -0.070 0.000 1.252 136 D CA -0.130 53.823 54.000 -0.079 0.000 0.895 136 D CB 1.157 41.917 40.800 -0.067 0.000 1.097 136 D HN 0.376 nan 8.370 nan 0.000 0.489 137 M N 3.080 122.608 119.600 -0.121 0.000 2.628 137 M HA 0.071 4.551 4.480 -0.001 0.000 0.232 137 M C 1.322 177.513 176.300 -0.181 0.000 1.128 137 M CA 0.074 55.233 55.300 -0.235 0.000 1.040 137 M CB -0.317 31.930 32.600 -0.590 0.000 1.608 137 M HN 0.444 nan 8.290 nan 0.000 0.507 138 A N -0.467 122.337 122.820 -0.027 0.000 2.115 138 A HA 0.018 4.338 4.320 -0.001 0.000 0.211 138 A C 0.761 178.334 177.584 -0.018 0.000 1.169 138 A CA 0.247 52.274 52.037 -0.016 0.000 0.787 138 A CB 0.011 19.037 19.000 0.043 0.000 0.858 138 A HN 0.315 nan 8.150 nan 0.000 0.474 139 D N 0.639 121.034 120.400 -0.007 0.000 2.441 139 D HA 0.338 4.978 4.640 -0.001 0.000 0.221 139 D C 0.868 177.155 176.300 -0.022 0.000 1.156 139 D CA -0.162 53.832 54.000 -0.010 0.000 0.896 139 D CB 0.341 41.140 40.800 -0.002 0.000 1.028 139 D HN 0.266 nan 8.370 nan 0.000 0.509 140 L N 2.570 123.781 121.223 -0.021 0.000 2.156 140 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 140 L C 2.423 179.288 176.870 -0.008 0.000 1.095 140 L CA 0.587 55.416 54.840 -0.018 0.000 0.770 140 L CB -0.199 41.852 42.059 -0.013 0.000 0.914 140 L HN 0.413 nan 8.230 nan 0.000 0.439 141 Q N 0.205 120.003 119.800 -0.004 0.000 2.045 141 Q HA -0.257 4.082 4.340 -0.001 0.000 0.206 141 Q C 2.473 178.472 176.000 -0.002 0.000 0.991 141 Q CA 1.944 57.747 55.803 0.001 0.000 0.851 141 Q CB -0.337 28.401 28.738 0.001 0.000 0.911 141 Q HN 0.575 nan 8.270 nan 0.000 0.418 142 A N 0.730 123.546 122.820 -0.006 0.000 1.940 142 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 142 A C 2.014 179.590 177.584 -0.014 0.000 1.176 142 A CA 1.310 53.343 52.037 -0.008 0.000 0.631 142 A CB -0.536 18.459 19.000 -0.008 0.000 0.814 142 A HN 0.353 nan 8.150 nan 0.000 0.446 143 L N -0.303 120.907 121.223 -0.021 0.000 2.072 143 L HA -0.040 4.299 4.340 -0.001 0.000 0.205 143 L C 2.209 179.054 176.870 -0.041 0.000 1.079 143 L CA 2.633 57.454 54.840 -0.033 0.000 0.752 143 L CB -0.594 41.442 42.059 -0.039 0.000 0.906 143 L HN 0.458 nan 8.230 nan 0.000 0.436 144 E N 0.048 120.236 120.200 -0.020 0.000 2.110 144 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 144 E C 2.055 178.651 176.600 -0.007 0.000 0.988 144 E CA 1.496 57.892 56.400 -0.006 0.000 0.804 144 E CB -0.315 29.407 29.700 0.036 0.000 0.745 144 E HN 0.524 nan 8.360 nan 0.000 0.458 145 A N 0.348 123.166 122.820 -0.003 0.000 2.014 145 A HA 0.106 4.426 4.320 -0.001 0.000 0.218 145 A C 2.308 179.885 177.584 -0.011 0.000 1.163 145 A CA 1.506 53.544 52.037 0.002 0.000 0.652 145 A CB -0.619 18.383 19.000 0.004 0.000 0.808 145 A HN 0.368 nan 8.150 nan 0.000 0.449 146 A N -1.004 121.801 122.820 -0.026 0.000 2.067 146 A HA 0.253 4.573 4.320 -0.001 0.000 0.217 146 A C 1.207 178.757 177.584 -0.056 0.000 1.156 146 A CA 0.317 52.336 52.037 -0.031 0.000 0.683 146 A CB -0.325 18.659 19.000 -0.026 0.000 0.808 146 A HN 0.421 nan 8.150 nan 0.000 0.455 147 M N 1.086 120.626 119.600 -0.100 0.000 2.250 147 M HA 0.244 4.724 4.480 -0.001 0.000 0.325 147 M C 0.501 176.749 176.300 -0.087 0.000 1.084 147 M CA 0.729 55.921 55.300 -0.179 0.000 1.161 147 M CB -0.010 32.310 32.600 -0.467 0.000 1.481 147 M HN 0.490 nan 8.290 nan 0.000 0.449 148 T N -0.908 113.608 114.554 -0.064 0.000 2.816 148 T HA 0.521 4.871 4.350 -0.001 0.000 0.299 148 T C -2.468 172.251 174.700 0.032 0.000 1.230 148 T CA -1.329 60.772 62.100 0.003 0.000 1.007 148 T CB 1.702 70.568 68.868 -0.003 0.000 1.289 148 T HN 0.298 nan 8.240 nan 0.000 0.508 149 P HA 0.070 nan 4.420 nan 0.000 0.219 149 P C 1.465 178.784 177.300 0.032 0.000 1.146 149 P CA 1.211 64.345 63.100 0.056 0.000 0.808 149 P CB -0.265 31.462 31.700 0.044 0.000 0.779 150 A N -1.266 121.563 122.820 0.014 0.000 2.119 150 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 150 A C 1.140 178.721 177.584 -0.005 0.000 1.153 150 A CA 0.894 52.933 52.037 0.003 0.000 0.692 150 A CB -1.397 17.600 19.000 -0.006 0.000 0.799 150 A HN 0.126 nan 8.150 nan 0.000 0.458 151 T N 1.250 115.798 114.554 -0.011 0.000 2.750 151 T HA 0.181 4.530 4.350 -0.001 0.000 0.286 151 T C 1.071 175.765 174.700 -0.009 0.000 0.911 151 T CA -0.036 62.047 62.100 -0.027 0.000 1.130 151 T CB 0.309 69.139 68.868 -0.063 0.000 0.873 151 T HN 0.267 nan 8.240 nan 0.000 0.536 152 R N 2.112 122.607 120.500 -0.008 0.000 2.344 152 R HA 0.268 4.608 4.340 -0.001 0.000 0.209 152 R C -0.099 176.206 176.300 0.009 0.000 0.886 152 R CA 0.230 56.334 56.100 0.006 0.000 1.040 152 R CB 0.701 31.005 30.300 0.006 0.000 1.114 152 R HN 0.388 nan 8.270 nan 0.000 0.547 153 V N 1.653 121.567 119.914 0.001 0.000 2.808 153 V HA 0.450 4.570 4.120 -0.001 0.000 0.308 153 V C -0.662 175.450 176.094 0.031 0.000 1.099 153 V CA -0.736 61.573 62.300 0.017 0.000 0.920 153 V CB 3.089 34.918 31.823 0.010 0.000 1.014 153 V HN -0.039 nan 8.190 nan 0.000 0.425 154 I N 4.378 124.985 120.570 0.061 0.000 2.411 154 I HA 0.446 4.616 4.170 -0.001 0.000 0.284 154 I C -1.407 174.791 176.117 0.136 0.000 1.012 154 I CA -0.543 60.825 61.300 0.115 0.000 1.119 154 I CB 1.403 39.488 38.000 0.141 0.000 1.261 154 I HN 0.683 nan 8.210 nan 0.000 0.448 155 Y N 9.036 129.353 120.300 0.027 0.000 2.376 155 Y HA 0.721 5.270 4.550 -0.001 0.000 0.340 155 Y C -1.155 174.789 175.900 0.073 0.000 0.965 155 Y CA -0.827 57.233 58.100 -0.066 0.000 1.078 155 Y CB 1.286 39.703 38.460 -0.071 0.000 1.193 155 Y HN 0.468 nan 8.280 nan 0.000 0.452 156 F N 1.431 121.127 119.950 -0.423 0.000 2.741 156 F HA 0.656 5.182 4.527 -0.001 0.000 0.313 156 F C -1.744 173.835 175.800 -0.367 0.000 1.153 156 F CA -1.350 56.505 58.000 -0.241 0.000 0.931 156 F CB 1.190 40.143 39.000 -0.079 0.000 1.335 156 F HN 0.350 nan 8.300 nan 0.000 0.460 157 E N 0.373 120.622 120.200 0.081 0.000 2.212 157 E HA 0.638 4.988 4.350 -0.001 0.000 0.270 157 E C -1.333 175.365 176.600 0.164 0.000 0.956 157 E CA -1.178 55.210 56.400 -0.021 0.000 0.825 157 E CB 1.970 31.625 29.700 -0.076 0.000 1.167 157 E HN 0.690 nan 8.360 nan 0.000 0.400 158 S N 2.163 117.909 115.700 0.077 0.000 2.616 158 S HA 0.365 4.835 4.470 -0.001 0.000 0.276 158 S C -2.891 171.744 174.600 0.058 0.000 1.159 158 S CA -1.407 56.862 58.200 0.116 0.000 1.000 158 S CB 0.755 64.087 63.200 0.220 0.000 1.117 158 S HN 0.152 nan 8.310 nan 0.000 0.464 159 P HA 0.405 nan 4.420 nan 0.000 0.272 159 P C -1.079 176.216 177.300 -0.008 0.000 1.223 159 P CA -0.350 62.800 63.100 0.083 0.000 0.784 159 P CB 0.581 32.365 31.700 0.140 0.000 0.923 160 A N 2.091 124.946 122.820 0.059 0.000 2.290 160 A HA 0.217 4.537 4.320 -0.001 0.000 0.310 160 A C 0.965 178.553 177.584 0.008 0.000 1.202 160 A CA -0.428 51.614 52.037 0.008 0.000 0.837 160 A CB -0.321 18.734 19.000 0.091 0.000 1.139 160 A HN 0.539 nan 8.150 nan 0.000 0.509 161 N N 2.262 120.920 118.700 -0.070 0.000 2.886 161 N HA -0.064 4.676 4.740 -0.001 0.000 0.204 161 N C -1.535 174.036 175.510 0.103 0.000 1.727 161 N CA 0.238 53.321 53.050 0.055 0.000 0.971 161 N CB -0.260 38.290 38.487 0.105 0.000 1.317 161 N HN 0.466 nan 8.380 nan 0.000 0.489 162 P HA 0.220 nan 4.420 nan 0.000 0.175 162 P C -0.311 177.007 177.300 0.030 0.000 1.001 162 P CA 0.213 63.328 63.100 0.025 0.000 0.860 162 P CB 0.329 32.015 31.700 -0.022 0.000 0.739 163 N N -0.429 118.254 118.700 -0.029 0.000 2.282 163 N HA 0.227 4.966 4.740 -0.001 0.000 0.240 163 N C 0.037 175.570 175.510 0.040 0.000 1.182 163 N CA -0.052 52.882 53.050 -0.193 0.000 0.874 163 N CB -0.129 38.042 38.487 -0.526 0.000 1.126 163 N HN -0.043 nan 8.380 nan 0.000 0.516 164 M N -0.786 118.925 119.600 0.185 0.000 2.818 164 M HA -0.235 4.245 4.480 -0.001 0.000 0.194 164 M C -0.197 176.306 176.300 0.339 0.000 0.586 164 M CA 0.799 56.269 55.300 0.282 0.000 0.664 164 M CB -2.805 29.982 32.600 0.311 0.000 2.418 164 M HN 0.465 nan 8.290 nan 0.000 0.517 165 H N 1.644 120.791 119.070 0.128 0.000 3.167 165 H HA 0.137 4.692 4.556 -0.001 0.000 0.306 165 H C 0.196 175.573 175.328 0.082 0.000 0.965 165 H CA 0.980 57.067 56.048 0.065 0.000 1.408 165 H CB 0.499 30.256 29.762 -0.009 0.000 1.406 165 H HN 0.289 nan 8.280 nan 0.000 0.576 166 M N 3.049 122.580 119.600 -0.116 0.000 2.444 166 M HA 0.414 4.894 4.480 -0.001 0.000 0.319 166 M C 0.366 176.645 176.300 -0.035 0.000 1.183 166 M CA -0.817 54.478 55.300 -0.009 0.000 1.032 166 M CB 1.383 33.980 32.600 -0.005 0.000 1.569 166 M HN 0.587 nan 8.290 nan 0.000 0.468 167 A N 0.829 123.622 122.820 -0.046 0.000 2.337 167 A HA 0.450 4.770 4.320 -0.001 0.000 0.331 167 A C -0.574 176.925 177.584 -0.141 0.000 1.137 167 A CA -0.565 51.353 52.037 -0.198 0.000 0.807 167 A CB 0.709 19.319 19.000 -0.650 0.000 1.250 167 A HN 0.753 nan 8.150 nan 0.000 0.468 168 D N 2.473 122.784 120.400 -0.149 0.000 2.470 168 D HA 0.194 4.833 4.640 -0.001 0.000 0.226 168 D C 1.073 177.341 176.300 -0.054 0.000 1.196 168 D CA -0.103 53.851 54.000 -0.078 0.000 0.979 168 D CB -0.151 40.612 40.800 -0.063 0.000 1.059 168 D HN 0.437 nan 8.370 nan 0.000 0.515 169 I N 1.844 122.424 120.570 0.016 0.000 2.226 169 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 169 I C 2.238 178.408 176.117 0.088 0.000 1.100 169 I CA 0.939 62.314 61.300 0.125 0.000 1.374 169 I CB -0.154 37.945 38.000 0.165 0.000 1.057 169 I HN 0.339 nan 8.210 nan 0.000 0.413 170 A N 1.049 123.896 122.820 0.045 0.000 1.929 170 A HA -0.027 4.293 4.320 -0.001 0.000 0.216 170 A C 2.451 180.052 177.584 0.029 0.000 1.176 170 A CA 1.544 53.602 52.037 0.035 0.000 0.628 170 A CB -1.273 17.739 19.000 0.019 0.000 0.816 170 A HN 0.436 nan 8.150 nan 0.000 0.444 171 G N -0.152 108.656 108.800 0.014 0.000 2.459 171 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 171 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 171 G C 1.536 176.446 174.900 0.017 0.000 1.183 171 G CA 1.414 46.518 45.100 0.007 0.000 0.776 171 G HN 0.307 nan 8.290 nan 0.000 0.552 172 V N 1.683 121.607 119.914 0.017 0.000 2.287 172 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 172 V C 3.363 179.502 176.094 0.074 0.000 1.053 172 V CA 2.183 64.509 62.300 0.042 0.000 1.027 172 V CB -0.994 30.870 31.823 0.069 0.000 0.646 172 V HN 0.501 nan 8.190 nan 0.000 0.447 173 A N -0.804 122.065 122.820 0.081 0.000 1.978 173 A HA -0.270 4.049 4.320 -0.001 0.000 0.220 173 A C 2.362 179.982 177.584 0.060 0.000 1.170 173 A CA 2.155 54.235 52.037 0.071 0.000 0.636 173 A CB -0.471 18.565 19.000 0.060 0.000 0.810 173 A HN 0.521 nan 8.150 nan 0.000 0.448 174 K N -0.545 119.886 120.400 0.052 0.000 2.057 174 K HA -0.048 4.272 4.320 -0.001 0.000 0.206 174 K C 1.831 178.472 176.600 0.069 0.000 1.050 174 K CA 1.381 57.697 56.287 0.049 0.000 0.935 174 K CB -0.267 32.255 32.500 0.036 0.000 0.715 174 K HN 0.505 nan 8.250 nan 0.000 0.439 175 I N 0.905 121.520 120.570 0.076 0.000 2.179 175 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 175 I C 2.392 178.610 176.117 0.167 0.000 1.088 175 I CA 1.279 62.648 61.300 0.115 0.000 1.357 175 I CB -0.275 37.763 38.000 0.064 0.000 1.051 175 I HN 0.191 nan 8.210 nan 0.000 0.409 176 A N 0.360 123.242 122.820 0.104 0.000 1.978 176 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 176 A C 2.396 180.056 177.584 0.127 0.000 1.170 176 A CA 1.513 53.612 52.037 0.104 0.000 0.636 176 A CB -0.601 18.443 19.000 0.073 0.000 0.810 176 A HN 0.313 nan 8.150 nan 0.000 0.448 177 R N -0.656 119.904 120.500 0.099 0.000 2.115 177 R HA -0.081 4.258 4.340 -0.001 0.000 0.230 177 R C 1.928 178.268 176.300 0.067 0.000 1.111 177 R CA 1.505 57.647 56.100 0.071 0.000 0.976 177 R CB -0.164 30.165 30.300 0.049 0.000 0.870 177 R HN 0.479 nan 8.270 nan 0.000 0.445 178 K N -0.964 119.494 120.400 0.098 0.000 2.283 178 K HA -0.111 4.208 4.320 -0.001 0.000 0.202 178 K C 0.532 177.053 176.600 -0.132 0.000 1.048 178 K CA 1.103 57.381 56.287 -0.016 0.000 0.948 178 K CB 0.124 32.602 32.500 -0.036 0.000 0.742 178 K HN 0.297 nan 8.250 nan 0.000 0.458 179 H N -2.129 116.949 119.070 0.014 0.000 2.662 179 H HA 0.262 4.817 4.556 -0.000 0.000 0.268 179 H C 0.769 176.105 175.328 0.014 0.000 1.152 179 H CA 0.147 56.202 56.048 0.013 0.000 1.072 179 H CB 1.139 30.909 29.762 0.013 0.000 1.660 179 H HN 0.230 nan 8.280 nan 0.000 0.584 180 G N 0.614 109.481 108.800 0.110 0.000 2.196 180 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.268 180 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.268 180 G C 0.701 175.641 174.900 0.068 0.000 0.975 180 G CA 0.356 45.499 45.100 0.072 0.000 0.648 180 G HN 0.739 nan 8.290 nan 0.000 0.538 181 A N -0.276 122.592 122.820 0.081 0.000 2.386 181 A HA 0.657 4.976 4.320 -0.001 0.000 0.248 181 A C 0.676 178.286 177.584 0.044 0.000 1.082 181 A CA 1.045 53.114 52.037 0.053 0.000 0.789 181 A CB 0.458 19.480 19.000 0.037 0.000 1.025 181 A HN 0.698 nan 8.150 nan 0.000 0.490 182 T N 1.758 116.332 114.554 0.034 0.000 2.744 182 T HA 0.447 4.797 4.350 -0.001 0.000 0.291 182 T C -0.282 174.431 174.700 0.021 0.000 0.957 182 T CA -0.196 61.920 62.100 0.027 0.000 1.002 182 T CB 0.743 69.626 68.868 0.025 0.000 0.919 182 T HN 0.389 nan 8.240 nan 0.000 0.468 183 V N 4.861 124.781 119.914 0.009 0.000 2.370 183 V HA 0.492 4.612 4.120 -0.001 0.000 0.279 183 V C 0.111 176.143 176.094 -0.104 0.000 1.029 183 V CA -0.674 61.614 62.300 -0.020 0.000 0.870 183 V CB 1.332 33.166 31.823 0.017 0.000 0.984 183 V HN 0.693 nan 8.190 nan 0.000 0.451 184 V N 6.691 126.498 119.914 -0.178 0.000 2.495 184 V HA 0.757 4.877 4.120 -0.001 0.000 0.298 184 V C -0.713 175.015 176.094 -0.610 0.000 1.031 184 V CA -0.249 61.901 62.300 -0.250 0.000 0.871 184 V CB 2.046 33.839 31.823 -0.050 0.000 0.988 184 V HN 0.550 nan 8.190 nan 0.000 0.432 185 V N 5.563 125.126 119.914 -0.584 0.000 2.448 185 V HA 0.435 4.555 4.120 -0.001 0.000 0.295 185 V C -0.419 175.339 176.094 -0.560 0.000 1.025 185 V CA -0.495 61.345 62.300 -0.767 0.000 0.859 185 V CB 1.721 33.196 31.823 -0.580 0.000 0.988 185 V HN 1.009 nan 8.190 nan 0.000 0.431 186 D N 4.180 124.215 120.400 -0.608 0.000 2.352 186 D HA 0.067 4.706 4.640 -0.001 0.000 0.245 186 D C 0.402 176.525 176.300 -0.295 0.000 1.224 186 D CA 0.385 54.149 54.000 -0.393 0.000 0.879 186 D CB 0.484 41.095 40.800 -0.315 0.000 1.057 186 D HN 0.657 nan 8.370 nan 0.000 0.491 187 N N 2.878 121.371 118.700 -0.345 0.000 2.389 187 N HA 0.019 4.758 4.740 -0.001 0.000 0.260 187 N C 0.520 176.019 175.510 -0.019 0.000 1.191 187 N CA -0.223 52.704 53.050 -0.205 0.000 0.885 187 N CB 0.495 38.832 38.487 -0.249 0.000 1.162 187 N HN 0.237 nan 8.380 nan 0.000 0.512 188 T N 0.161 114.745 114.554 0.050 0.000 2.674 188 T HA -0.142 4.208 4.350 -0.001 0.000 0.265 188 T C 1.254 176.240 174.700 0.476 0.000 1.039 188 T CA 1.261 63.553 62.100 0.320 0.000 1.150 188 T CB -0.294 68.721 68.868 0.244 0.000 0.864 188 T HN 0.320 nan 8.240 nan 0.000 0.427 189 Y N 0.744 121.139 120.300 0.160 0.000 2.207 189 Y HA -0.133 4.417 4.550 0.000 0.000 0.287 189 Y C 2.868 178.789 175.900 0.036 0.000 1.156 189 Y CA -0.306 57.908 58.100 0.190 0.000 1.182 189 Y CB -1.105 37.432 38.460 0.129 0.000 0.979 189 Y HN 0.317 nan 8.280 nan 0.000 0.521 190 C N -1.288 118.120 119.300 0.180 0.000 2.507 190 C HA 0.146 4.606 4.460 -0.001 0.000 0.280 190 C C 1.056 176.059 174.990 0.022 0.000 1.345 190 C CA 0.842 59.880 59.018 0.032 0.000 1.736 190 C CB -1.194 26.569 27.740 0.038 0.000 2.060 190 C HN 0.763 nan 8.230 nan 0.000 0.498 191 T N -1.304 113.351 114.554 0.169 0.000 0.541 191 T HA -0.144 4.205 4.350 -0.001 0.000 0.774 191 T C -1.851 172.970 174.700 0.201 0.000 0.992 191 T CA 0.237 62.462 62.100 0.208 0.000 4.077 191 T CB -1.564 67.365 68.868 0.102 0.000 2.303 191 T HN 0.163 nan 8.240 nan 0.000 0.398 192 P HA -0.080 nan 4.420 nan 0.000 0.219 192 P C 1.419 178.836 177.300 0.195 0.000 1.146 192 P CA 1.798 65.054 63.100 0.260 0.000 0.808 192 P CB -0.335 31.567 31.700 0.336 0.000 0.779 193 Y N 0.626 120.882 120.300 -0.074 0.000 2.241 193 Y HA -0.167 4.382 4.550 -0.001 0.000 0.286 193 Y C 2.002 177.678 175.900 -0.375 0.000 1.166 193 Y CA 1.351 59.063 58.100 -0.646 0.000 1.203 193 Y CB -0.346 37.754 38.460 -0.600 0.000 0.977 193 Y HN -0.179 nan 8.280 nan 0.000 0.529 194 L N -0.662 120.409 121.223 -0.255 0.000 2.575 194 L HA 0.171 4.511 4.340 -0.001 0.000 0.228 194 L C 0.091 176.861 176.870 -0.166 0.000 1.075 194 L CA 0.188 54.856 54.840 -0.287 0.000 0.867 194 L CB 0.441 42.389 42.059 -0.185 0.000 1.097 194 L HN 0.117 nan 8.230 nan 0.000 0.485 195 Q N 0.168 119.925 119.800 -0.073 0.000 2.386 195 Q HA 0.376 4.716 4.340 -0.001 0.000 0.274 195 Q C -1.152 174.859 176.000 0.018 0.000 1.011 195 Q CA -0.593 55.191 55.803 -0.032 0.000 0.867 195 Q CB 2.216 30.945 28.738 -0.014 0.000 1.409 195 Q HN 0.039 nan 8.270 nan 0.000 0.395 196 R N 4.025 124.534 120.500 0.016 0.000 2.639 196 R HA 0.258 4.598 4.340 -0.001 0.000 0.273 196 R C -2.196 174.117 176.300 0.021 0.000 1.732 196 R CA -1.545 54.578 56.100 0.039 0.000 1.586 196 R CB 1.210 31.538 30.300 0.046 0.000 1.263 196 R HN 0.441 nan 8.270 nan 0.000 0.615 197 P HA -0.160 nan 4.420 nan 0.000 0.219 197 P C 0.913 178.212 177.300 -0.001 0.000 1.146 197 P CA 1.061 64.159 63.100 -0.003 0.000 0.808 197 P CB 0.318 31.989 31.700 -0.047 0.000 0.779 198 L N -0.578 120.646 121.223 0.001 0.000 2.141 198 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 198 L C 2.196 179.073 176.870 0.012 0.000 1.094 198 L CA 1.442 56.285 54.840 0.005 0.000 0.763 198 L CB -0.857 41.208 42.059 0.010 0.000 0.908 198 L HN 0.035 nan 8.230 nan 0.000 0.437 199 E N 0.144 120.353 120.200 0.015 0.000 2.268 199 E HA -0.133 4.217 4.350 -0.001 0.000 0.195 199 E C 1.849 178.456 176.600 0.013 0.000 0.995 199 E CA 0.723 57.131 56.400 0.014 0.000 0.836 199 E CB 0.060 29.768 29.700 0.014 0.000 0.763 199 E HN 0.512 nan 8.360 nan 0.000 0.491 200 L N -0.804 120.428 121.223 0.015 0.000 2.628 200 L HA 0.227 4.567 4.340 -0.001 0.000 0.229 200 L C 1.274 178.160 176.870 0.027 0.000 1.137 200 L CA 0.312 55.164 54.840 0.020 0.000 0.909 200 L CB 0.429 42.503 42.059 0.026 0.000 1.137 200 L HN 0.277 nan 8.230 nan 0.000 0.470 201 G N -0.280 108.534 108.800 0.023 0.000 2.211 201 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.201 201 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.201 201 G C 0.437 175.352 174.900 0.024 0.000 0.997 201 G CA -0.180 44.935 45.100 0.026 0.000 0.652 201 G HN 0.407 nan 8.290 nan 0.000 0.500 202 A N 0.450 123.279 122.820 0.015 0.000 2.483 202 A HA 0.513 4.833 4.320 -0.001 0.000 0.238 202 A C 1.192 178.767 177.584 -0.013 0.000 1.070 202 A CA 1.008 53.038 52.037 -0.010 0.000 0.770 202 A CB 0.275 19.243 19.000 -0.054 0.000 1.008 202 A HN 0.231 nan 8.150 nan 0.000 0.497 203 D N 0.420 120.809 120.400 -0.019 0.000 2.162 203 D HA 0.130 4.770 4.640 -0.001 0.000 0.205 203 D C 0.180 176.470 176.300 -0.017 0.000 0.964 203 D CA 1.197 55.191 54.000 -0.009 0.000 0.847 203 D CB 0.125 40.925 40.800 -0.000 0.000 0.988 203 D HN 0.435 nan 8.370 nan 0.000 0.480 204 L N 0.375 121.573 121.223 -0.041 0.000 2.409 204 L HA 0.427 4.767 4.340 -0.001 0.000 0.262 204 L C -1.032 175.782 176.870 -0.093 0.000 0.992 204 L CA -0.747 54.067 54.840 -0.043 0.000 0.817 204 L CB 3.512 45.557 42.059 -0.024 0.000 1.350 204 L HN -0.327 nan 8.230 nan 0.000 0.411 205 V N 2.465 122.332 119.914 -0.080 0.000 2.588 205 V HA 0.568 4.688 4.120 -0.001 0.000 0.304 205 V C -0.527 175.487 176.094 -0.133 0.000 1.042 205 V CA -0.601 61.612 62.300 -0.145 0.000 0.877 205 V CB 2.487 34.252 31.823 -0.098 0.000 0.996 205 V HN 0.471 nan 8.190 nan 0.000 0.425 206 V N 2.706 122.494 119.914 -0.210 0.000 2.769 206 V HA 0.742 4.862 4.120 -0.001 0.000 0.312 206 V C -0.781 175.137 176.094 -0.293 0.000 1.058 206 V CA -0.419 61.799 62.300 -0.138 0.000 0.952 206 V CB 2.069 33.880 31.823 -0.019 0.000 1.019 206 V HN 0.871 nan 8.190 nan 0.000 0.445 207 H N 1.708 120.789 119.070 0.019 0.000 2.759 207 H HA 0.411 4.966 4.556 -0.001 0.000 0.354 207 H C -0.698 174.644 175.328 0.023 0.000 1.074 207 H CA -0.352 55.713 56.048 0.029 0.000 1.226 207 H CB 2.168 31.956 29.762 0.042 0.000 1.648 207 H HN 0.840 nan 8.280 nan 0.000 0.529 208 S N 2.195 117.975 115.700 0.133 0.000 2.498 208 S HA 0.234 4.703 4.470 -0.001 0.000 0.314 208 S C 1.198 175.860 174.600 0.103 0.000 1.141 208 S CA -0.071 58.174 58.200 0.075 0.000 1.087 208 S CB -0.220 62.973 63.200 -0.012 0.000 1.178 208 S HN 0.726 nan 8.310 nan 0.000 0.533 209 A N 4.469 127.340 122.820 0.085 0.000 2.168 209 A HA 0.052 4.372 4.320 -0.001 0.000 0.215 209 A C 2.071 179.674 177.584 0.032 0.000 1.152 209 A CA 1.308 53.375 52.037 0.051 0.000 0.716 209 A CB -0.881 18.134 19.000 0.025 0.000 0.794 209 A HN 0.769 nan 8.150 nan 0.000 0.465 210 T N 0.352 114.921 114.554 0.025 0.000 2.760 210 T HA -0.157 4.192 4.350 -0.001 0.000 0.269 210 T C 1.558 176.248 174.700 -0.016 0.000 1.047 210 T CA 1.870 63.976 62.100 0.009 0.000 1.139 210 T CB -0.125 68.748 68.868 0.009 0.000 0.855 210 T HN 0.405 nan 8.240 nan 0.000 0.471 211 K N 0.201 120.584 120.400 -0.029 0.000 3.554 211 K HA 0.316 4.636 4.320 -0.001 0.000 0.183 211 K C 1.614 178.155 176.600 -0.098 0.000 1.147 211 K CA 0.398 56.608 56.287 -0.128 0.000 1.595 211 K CB -1.131 31.282 32.500 -0.146 0.000 2.206 211 K HN 0.197 nan 8.250 nan 0.000 0.543 212 Y N 1.124 121.403 120.300 -0.035 0.000 2.224 212 Y HA -0.097 4.453 4.550 -0.001 0.000 0.289 212 Y C 2.105 178.003 175.900 -0.003 0.000 1.146 212 Y CA 0.904 58.972 58.100 -0.053 0.000 1.182 212 Y CB -0.339 38.073 38.460 -0.079 0.000 0.983 212 Y HN 0.078 nan 8.280 nan 0.000 0.524 213 L N -0.980 120.335 121.223 0.153 0.000 1.990 213 L HA -0.329 4.010 4.340 -0.001 0.000 0.213 213 L C 2.752 179.666 176.870 0.074 0.000 1.072 213 L CA 1.850 56.732 54.840 0.070 0.000 0.755 213 L CB -0.849 41.202 42.059 -0.014 0.000 0.889 213 L HN 0.218 nan 8.230 nan 0.000 0.432 214 S N -0.752 114.987 115.700 0.066 0.000 2.356 214 S HA -0.134 4.335 4.470 -0.001 0.000 0.223 214 S C 1.762 176.492 174.600 0.216 0.000 1.032 214 S CA 1.667 59.916 58.200 0.081 0.000 1.005 214 S CB -0.379 62.849 63.200 0.046 0.000 0.867 214 S HN 0.689 nan 8.310 nan 0.000 0.449 215 G N -0.065 108.833 108.800 0.163 0.000 2.302 215 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.263 215 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.263 215 G C 0.424 175.313 174.900 -0.018 0.000 0.995 215 G CA 1.006 46.187 45.100 0.136 0.000 0.622 215 G HN 0.718 nan 8.290 nan 0.000 0.538 216 H N -0.757 118.311 119.070 -0.004 0.000 2.767 216 H HA 0.467 5.023 4.556 0.000 0.000 0.260 216 H C 1.749 177.066 175.328 -0.018 0.000 1.172 216 H CA 0.090 56.132 56.048 -0.010 0.000 1.048 216 H CB 0.425 30.178 29.762 -0.015 0.000 1.697 216 H HN 1.180 nan 8.280 nan 0.000 0.606 217 G N 1.857 110.697 108.800 0.067 0.000 2.233 217 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.270 217 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.270 217 G C 0.608 175.529 174.900 0.036 0.000 1.011 217 G CA 1.068 46.186 45.100 0.029 0.000 0.762 217 G HN 0.611 nan 8.290 nan 0.000 0.511 218 D N -0.792 119.634 120.400 0.044 0.000 2.433 218 D HA 0.256 4.895 4.640 -0.001 0.000 0.211 218 D C 1.130 177.444 176.300 0.023 0.000 1.114 218 D CA 0.448 54.467 54.000 0.031 0.000 0.837 218 D CB -0.059 40.757 40.800 0.026 0.000 0.984 218 D HN 0.946 nan 8.370 nan 0.000 0.505 219 I N -3.359 117.221 120.570 0.018 0.000 2.969 219 I HA 0.621 4.790 4.170 -0.001 0.000 0.307 219 I C -1.364 174.765 176.117 0.020 0.000 1.149 219 I CA -0.915 60.395 61.300 0.017 0.000 1.008 219 I CB 2.592 40.589 38.000 -0.005 0.000 1.232 219 I HN -0.373 nan 8.210 nan 0.000 0.435 220 T N 3.388 117.957 114.554 0.025 0.000 2.758 220 T HA 0.812 5.162 4.350 -0.001 0.000 0.285 220 T C -0.294 174.421 174.700 0.024 0.000 0.981 220 T CA -0.418 61.698 62.100 0.027 0.000 0.965 220 T CB 1.234 70.123 68.868 0.034 0.000 0.927 220 T HN 0.896 nan 8.240 nan 0.000 0.448 221 A N 2.318 125.152 122.820 0.024 0.000 2.606 221 A HA 0.930 5.250 4.320 -0.001 0.000 0.293 221 A C -0.346 177.259 177.584 0.036 0.000 1.082 221 A CA -0.833 51.219 52.037 0.024 0.000 0.685 221 A CB 1.705 20.712 19.000 0.012 0.000 1.284 221 A HN 1.000 nan 8.150 nan 0.000 0.408 222 G N 0.226 109.050 108.800 0.040 0.000 2.524 222 G HA2 0.633 4.592 3.960 -0.001 0.000 0.310 222 G HA3 0.633 4.592 3.960 -0.001 0.000 0.310 222 G C -1.155 173.784 174.900 0.066 0.000 1.279 222 G CA -0.440 44.695 45.100 0.058 0.000 0.974 222 G HN 0.522 nan 8.290 nan 0.000 0.484 223 I N 1.022 121.656 120.570 0.107 0.000 2.647 223 I HA 0.437 4.607 4.170 -0.001 0.000 0.295 223 I C -0.561 175.631 176.117 0.125 0.000 1.078 223 I CA -0.917 60.451 61.300 0.113 0.000 1.048 223 I CB 1.877 39.951 38.000 0.122 0.000 1.239 223 I HN 0.135 nan 8.210 nan 0.000 0.421 224 V N 6.117 126.084 119.914 0.088 0.000 2.540 224 V HA 0.603 4.723 4.120 -0.001 0.000 0.302 224 V C -0.172 175.964 176.094 0.069 0.000 1.035 224 V CA -0.688 61.653 62.300 0.069 0.000 0.873 224 V CB 2.571 34.423 31.823 0.049 0.000 0.992 224 V HN 0.461 nan 8.190 nan 0.000 0.428 225 V N 3.196 123.148 119.914 0.064 0.000 2.735 225 V HA 1.049 5.169 4.120 -0.001 0.000 0.310 225 V C 0.472 176.583 176.094 0.027 0.000 1.061 225 V CA 0.375 62.705 62.300 0.051 0.000 0.913 225 V CB 1.597 33.462 31.823 0.070 0.000 1.005 225 V HN 1.172 nan 8.190 nan 0.000 0.428 226 G N 2.035 110.849 108.800 0.024 0.000 2.364 226 G HA2 0.442 4.401 3.960 -0.001 0.000 0.286 226 G HA3 0.442 4.401 3.960 -0.001 0.000 0.286 226 G C -0.546 174.365 174.900 0.018 0.000 1.241 226 G CA 0.070 45.179 45.100 0.016 0.000 0.887 226 G HN 1.055 nan 8.290 nan 0.000 0.484 227 S N -0.334 115.376 115.700 0.016 0.000 2.576 227 S HA 0.273 4.743 4.470 -0.001 0.000 0.276 227 S C 1.315 175.926 174.600 0.019 0.000 1.339 227 S CA 0.742 58.952 58.200 0.017 0.000 1.039 227 S CB 1.717 64.926 63.200 0.016 0.000 0.902 227 S HN 0.808 nan 8.310 nan 0.000 0.516 228 Q N 2.745 122.556 119.800 0.018 0.000 2.173 228 Q HA -0.165 4.175 4.340 -0.001 0.000 0.208 228 Q C 2.133 178.144 176.000 0.019 0.000 0.989 228 Q CA 2.572 58.385 55.803 0.017 0.000 0.872 228 Q CB -0.954 27.792 28.738 0.014 0.000 0.909 228 Q HN 0.987 nan 8.270 nan 0.000 0.420 229 A N -0.713 122.118 122.820 0.018 0.000 1.930 229 A HA -0.030 4.289 4.320 -0.001 0.000 0.215 229 A C 2.058 179.657 177.584 0.024 0.000 1.176 229 A CA 0.981 53.030 52.037 0.020 0.000 0.632 229 A CB -0.512 18.499 19.000 0.018 0.000 0.819 229 A HN 0.416 nan 8.150 nan 0.000 0.445 230 L N -0.555 120.683 121.223 0.025 0.000 2.056 230 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 230 L C 2.532 179.421 176.870 0.032 0.000 1.078 230 L CA 1.030 55.888 54.840 0.029 0.000 0.749 230 L CB -0.470 41.605 42.059 0.026 0.000 0.901 230 L HN 0.237 nan 8.230 nan 0.000 0.433 231 V N -0.344 119.588 119.914 0.030 0.000 2.307 231 V HA -0.287 3.833 4.120 -0.001 0.000 0.245 231 V C 2.127 178.241 176.094 0.034 0.000 1.045 231 V CA 1.835 64.154 62.300 0.032 0.000 1.024 231 V CB -0.533 31.307 31.823 0.029 0.000 0.651 231 V HN 0.420 nan 8.190 nan 0.000 0.449 232 D N 0.080 120.498 120.400 0.030 0.000 2.133 232 D HA -0.189 4.451 4.640 -0.001 0.000 0.192 232 D C 2.403 178.727 176.300 0.040 0.000 1.001 232 D CA 1.433 55.453 54.000 0.033 0.000 0.844 232 D CB -0.291 40.526 40.800 0.028 0.000 0.944 232 D HN 0.385 nan 8.370 nan 0.000 0.447 233 R N -0.125 120.399 120.500 0.040 0.000 2.115 233 R HA 0.007 4.347 4.340 -0.001 0.000 0.230 233 R C 2.528 178.860 176.300 0.053 0.000 1.111 233 R CA 0.510 56.637 56.100 0.045 0.000 0.976 233 R CB -0.205 30.121 30.300 0.043 0.000 0.870 233 R HN 0.289 nan 8.270 nan 0.000 0.445 234 I N 0.242 120.844 120.570 0.053 0.000 2.286 234 I HA -0.223 3.947 4.170 -0.001 0.000 0.245 234 I C 2.798 178.951 176.117 0.059 0.000 1.104 234 I CA 0.911 62.248 61.300 0.061 0.000 1.397 234 I CB -0.260 37.774 38.000 0.057 0.000 1.072 234 I HN 0.094 nan 8.210 nan 0.000 0.417 235 R N 1.391 121.922 120.500 0.052 0.000 2.094 235 R HA -0.184 4.155 4.340 -0.001 0.000 0.239 235 R C 2.103 178.441 176.300 0.063 0.000 1.137 235 R CA 1.786 57.917 56.100 0.051 0.000 0.943 235 R CB -0.277 30.048 30.300 0.042 0.000 0.850 235 R HN 0.326 nan 8.270 nan 0.000 0.433 236 L N -0.340 120.923 121.223 0.066 0.000 2.558 236 L HA 0.020 4.359 4.340 -0.001 0.000 0.225 236 L C 1.778 178.688 176.870 0.066 0.000 1.128 236 L CA 0.437 55.324 54.840 0.079 0.000 0.868 236 L CB 0.088 42.195 42.059 0.079 0.000 1.006 236 L HN 0.343 nan 8.230 nan 0.000 0.454 237 Q N -1.030 118.805 119.800 0.058 0.000 2.618 237 Q HA 0.147 4.486 4.340 -0.001 0.000 0.209 237 Q C 2.162 178.188 176.000 0.044 0.000 0.797 237 Q CA 0.568 56.398 55.803 0.045 0.000 0.888 237 Q CB -0.230 28.537 28.738 0.048 0.000 1.244 237 Q HN 0.305 nan 8.270 nan 0.000 0.626 238 G N 1.950 110.792 108.800 0.071 0.000 2.480 238 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.216 238 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.216 238 G C 1.336 176.275 174.900 0.065 0.000 1.200 238 G CA 0.673 45.829 45.100 0.094 0.000 0.782 238 G HN 0.146 nan 8.290 nan 0.000 0.554 239 L N 0.143 121.403 121.223 0.062 0.000 1.961 239 L HA -0.006 4.334 4.340 -0.001 0.000 0.209 239 L C 2.890 179.793 176.870 0.054 0.000 1.075 239 L CA 2.189 57.062 54.840 0.055 0.000 0.749 239 L CB -0.506 41.585 42.059 0.052 0.000 0.890 239 L HN 0.288 nan 8.230 nan 0.000 0.433 240 K N -0.647 119.794 120.400 0.067 0.000 2.059 240 K HA -0.252 4.068 4.320 -0.001 0.000 0.212 240 K C 1.362 177.999 176.600 0.061 0.000 1.050 240 K CA 2.394 58.733 56.287 0.086 0.000 0.927 240 K CB 0.042 32.606 32.500 0.107 0.000 0.714 240 K HN 0.425 nan 8.250 nan 0.000 0.447 241 D N -1.444 118.972 120.400 0.027 0.000 2.455 241 D HA 0.089 4.729 4.640 -0.001 0.000 0.228 241 D C 1.577 177.837 176.300 -0.066 0.000 1.070 241 D CA 0.614 54.608 54.000 -0.011 0.000 0.881 241 D CB 0.408 41.195 40.800 -0.022 0.000 1.087 241 D HN 0.229 nan 8.370 nan 0.000 0.498 242 M N -0.330 119.221 119.600 -0.082 0.000 2.421 242 M HA 0.065 4.545 4.480 -0.001 0.000 0.258 242 M C 1.364 177.562 176.300 -0.171 0.000 1.122 242 M CA 0.730 55.906 55.300 -0.206 0.000 1.078 242 M CB 0.971 33.395 32.600 -0.293 0.000 1.380 242 M HN -0.007 nan 8.290 nan 0.000 0.499 243 T N -4.975 109.552 114.554 -0.046 0.000 3.105 243 T HA 0.272 4.622 4.350 -0.001 0.000 0.257 243 T C 1.445 176.154 174.700 0.014 0.000 0.949 243 T CA 0.719 62.819 62.100 0.000 0.000 0.959 243 T CB 0.260 69.158 68.868 0.049 0.000 1.205 243 T HN 0.384 nan 8.240 nan 0.000 0.496 244 G N 2.163 110.977 108.800 0.024 0.000 2.225 244 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.267 244 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.267 244 G C 0.394 175.316 174.900 0.037 0.000 1.024 244 G CA 0.095 45.218 45.100 0.039 0.000 0.784 244 G HN 1.405 nan 8.290 nan 0.000 0.507 245 A N 0.149 122.989 122.820 0.034 0.000 3.037 245 A HA 0.593 4.913 4.320 -0.001 0.000 0.272 245 A C 0.766 178.366 177.584 0.027 0.000 1.723 245 A CA 0.071 52.126 52.037 0.030 0.000 1.413 245 A CB 0.131 19.148 19.000 0.029 0.000 1.112 245 A HN 1.008 nan 8.150 nan 0.000 0.606 246 V N 3.094 123.022 119.914 0.023 0.000 2.455 246 V HA 0.096 4.216 4.120 -0.001 0.000 0.273 246 V C 0.670 176.770 176.094 0.009 0.000 1.045 246 V CA -0.302 62.006 62.300 0.013 0.000 0.976 246 V CB 1.112 32.936 31.823 0.003 0.000 0.993 246 V HN 0.697 nan 8.190 nan 0.000 0.475 247 L N 4.483 125.711 121.223 0.007 0.000 2.410 247 L HA 0.204 4.544 4.340 -0.001 0.000 0.273 247 L C 1.004 177.878 176.870 0.006 0.000 1.144 247 L CA 0.361 55.206 54.840 0.008 0.000 0.863 247 L CB 1.387 43.449 42.059 0.005 0.000 1.140 247 L HN 0.828 nan 8.230 nan 0.000 0.463 248 S N 6.105 121.815 115.700 0.017 0.000 2.537 248 S HA 0.099 4.569 4.470 -0.001 0.000 0.286 248 S C -1.452 173.167 174.600 0.032 0.000 1.299 248 S CA -0.980 57.237 58.200 0.028 0.000 1.067 248 S CB 1.007 64.243 63.200 0.061 0.000 0.864 248 S HN 0.483 nan 8.310 nan 0.000 0.494 249 P HA -0.178 nan 4.420 nan 0.000 0.217 249 P C 1.353 178.676 177.300 0.039 0.000 1.148 249 P CA 1.196 64.313 63.100 0.030 0.000 0.828 249 P CB -0.105 31.620 31.700 0.043 0.000 0.783 250 H N 0.182 119.230 119.070 -0.036 0.000 2.321 250 H HA -0.131 4.425 4.556 -0.001 0.000 0.300 250 H C 1.111 176.413 175.328 -0.043 0.000 1.087 250 H CA 1.946 57.968 56.048 -0.043 0.000 1.319 250 H CB -0.329 29.408 29.762 -0.041 0.000 1.379 250 H HN 0.004 nan 8.280 nan 0.000 0.501 251 D N 0.536 120.921 120.400 -0.024 0.000 2.178 251 D HA -0.046 4.594 4.640 -0.001 0.000 0.202 251 D C 2.261 178.499 176.300 -0.103 0.000 0.974 251 D CA 1.113 55.059 54.000 -0.090 0.000 0.841 251 D CB -0.400 40.408 40.800 0.013 0.000 0.953 251 D HN 0.484 nan 8.370 nan 0.000 0.478 252 A N 0.886 123.665 122.820 -0.067 0.000 1.902 252 A HA -0.024 4.296 4.320 -0.001 0.000 0.217 252 A C 2.283 179.806 177.584 -0.102 0.000 1.181 252 A CA 2.022 54.019 52.037 -0.066 0.000 0.623 252 A CB -0.760 18.215 19.000 -0.042 0.000 0.818 252 A HN 0.231 nan 8.150 nan 0.000 0.443 253 A N -0.448 122.295 122.820 -0.129 0.000 1.930 253 A HA 0.001 4.320 4.320 -0.001 0.000 0.217 253 A C 2.150 179.619 177.584 -0.191 0.000 1.175 253 A CA 1.382 53.324 52.037 -0.158 0.000 0.627 253 A CB -0.551 18.357 19.000 -0.154 0.000 0.815 253 A HN 0.463 nan 8.150 nan 0.000 0.443 254 L N -1.001 120.076 121.223 -0.244 0.000 2.131 254 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 254 L C 2.489 179.257 176.870 -0.169 0.000 1.092 254 L CA 0.917 55.615 54.840 -0.235 0.000 0.759 254 L CB -0.324 41.573 42.059 -0.269 0.000 0.903 254 L HN 0.475 nan 8.230 nan 0.000 0.435 255 L N -0.713 120.432 121.223 -0.129 0.000 2.109 255 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 255 L C 2.325 179.143 176.870 -0.086 0.000 1.086 255 L CA 1.646 56.435 54.840 -0.085 0.000 0.760 255 L CB -0.347 41.675 42.059 -0.061 0.000 0.910 255 L HN 0.170 nan 8.230 nan 0.000 0.437 256 M N -1.051 118.486 119.600 -0.104 0.000 2.132 256 M HA -0.200 4.280 4.480 -0.001 0.000 0.263 256 M C 2.441 178.671 176.300 -0.117 0.000 1.065 256 M CA 1.581 56.816 55.300 -0.108 0.000 1.122 256 M CB -0.320 32.204 32.600 -0.127 0.000 1.365 256 M HN 0.233 nan 8.290 nan 0.000 0.411 257 R N 0.252 120.668 120.500 -0.140 0.000 2.083 257 R HA -0.148 4.191 4.340 -0.001 0.000 0.237 257 R C 2.194 178.412 176.300 -0.137 0.000 1.137 257 R CA 1.885 57.893 56.100 -0.152 0.000 0.951 257 R CB -0.651 29.536 30.300 -0.187 0.000 0.851 257 R HN 0.462 nan 8.270 nan 0.000 0.434 258 G N 0.811 109.529 108.800 -0.136 0.000 2.440 258 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.218 258 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.218 258 G C 1.447 176.354 174.900 0.011 0.000 1.154 258 G CA 0.888 45.958 45.100 -0.051 0.000 0.767 258 G HN 0.312 nan 8.290 nan 0.000 0.552 259 I N 0.211 120.768 120.570 -0.021 0.000 2.493 259 I HA -0.087 4.083 4.170 -0.001 0.000 0.254 259 I C 2.588 178.697 176.117 -0.013 0.000 1.160 259 I CA 0.815 62.110 61.300 -0.008 0.000 1.445 259 I CB -0.013 37.964 38.000 -0.038 0.000 1.086 259 I HN 0.095 nan 8.210 nan 0.000 0.433 260 K N 0.057 120.434 120.400 -0.039 0.000 2.360 260 K HA -0.139 4.180 4.320 -0.001 0.000 0.201 260 K C 1.279 177.870 176.600 -0.015 0.000 1.046 260 K CA 1.715 57.976 56.287 -0.043 0.000 0.940 260 K CB -0.208 32.248 32.500 -0.073 0.000 0.748 260 K HN 0.452 nan 8.250 nan 0.000 0.465 261 T N -2.098 112.461 114.554 0.009 0.000 3.228 261 T HA 0.143 4.493 4.350 -0.001 0.000 0.278 261 T C 1.142 175.840 174.700 -0.004 0.000 1.014 261 T CA -0.459 61.649 62.100 0.014 0.000 0.904 261 T CB 0.175 69.073 68.868 0.050 0.000 1.110 261 T HN -0.046 nan 8.240 nan 0.000 0.541 262 L N 3.145 124.364 121.223 -0.005 0.000 2.017 262 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 262 L C 2.362 179.057 176.870 -0.292 0.000 1.073 262 L CA 2.211 57.028 54.840 -0.039 0.000 0.745 262 L CB -0.781 41.316 42.059 0.063 0.000 0.894 262 L HN 0.483 nan 8.230 nan 0.000 0.432 263 N N -0.266 118.149 118.700 -0.475 0.000 2.069 263 N HA -0.257 4.483 4.740 -0.001 0.000 0.191 263 N C 1.826 177.011 175.510 -0.541 0.000 1.031 263 N CA 2.018 54.393 53.050 -1.126 0.000 0.852 263 N CB -0.924 37.151 38.487 -0.687 0.000 1.018 263 N HN 0.327 nan 8.380 nan 0.000 0.423 264 L N 1.088 122.170 121.223 -0.235 0.000 2.056 264 L HA 0.009 4.349 4.340 -0.001 0.000 0.207 264 L C 2.806 179.631 176.870 -0.074 0.000 1.078 264 L CA 1.372 56.148 54.840 -0.106 0.000 0.749 264 L CB -0.587 41.438 42.059 -0.057 0.000 0.901 264 L HN 0.174 nan 8.230 nan 0.000 0.433 265 R N -1.942 118.526 120.500 -0.054 0.000 2.073 265 R HA -0.087 4.252 4.340 -0.001 0.000 0.229 265 R C 2.097 178.470 176.300 0.122 0.000 1.120 265 R CA 1.052 57.156 56.100 0.006 0.000 0.967 265 R CB -0.344 30.008 30.300 0.086 0.000 0.862 265 R HN 0.225 nan 8.270 nan 0.000 0.436 266 M N 1.083 120.728 119.600 0.075 0.000 2.159 266 M HA -0.137 4.343 4.480 -0.001 0.000 0.263 266 M C 1.343 177.721 176.300 0.130 0.000 1.063 266 M CA 1.534 56.896 55.300 0.102 0.000 1.110 266 M CB -0.826 31.810 32.600 0.060 0.000 1.374 266 M HN 0.005 nan 8.290 nan 0.000 0.411 267 D N -0.302 120.154 120.400 0.093 0.000 2.104 267 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 267 D C 2.182 178.516 176.300 0.056 0.000 0.994 267 D CA 1.230 55.288 54.000 0.097 0.000 0.830 267 D CB -0.224 40.616 40.800 0.067 0.000 0.959 267 D HN 0.133 nan 8.370 nan 0.000 0.452 268 R N -0.052 120.454 120.500 0.010 0.000 2.090 268 R HA -0.041 4.299 4.340 -0.001 0.000 0.228 268 R C 2.159 178.445 176.300 -0.022 0.000 1.110 268 R CA 1.134 57.211 56.100 -0.038 0.000 0.973 268 R CB -0.514 29.716 30.300 -0.117 0.000 0.869 268 R HN 0.352 nan 8.270 nan 0.000 0.440 269 H N -1.150 117.935 119.070 0.026 0.000 2.353 269 H HA -0.121 4.434 4.556 -0.001 0.000 0.300 269 H C 1.999 177.365 175.328 0.063 0.000 1.090 269 H CA 1.896 57.979 56.048 0.058 0.000 1.327 269 H CB -0.177 29.651 29.762 0.110 0.000 1.383 269 H HN 0.258 nan 8.280 nan 0.000 0.508 270 C N 0.432 119.841 119.300 0.182 0.000 2.466 270 C HA 0.038 4.497 4.460 -0.001 0.000 0.278 270 C C 3.136 178.202 174.990 0.126 0.000 1.288 270 C CA 0.650 59.764 59.018 0.159 0.000 1.722 270 C CB -0.964 26.844 27.740 0.114 0.000 2.017 270 C HN 0.610 nan 8.230 nan 0.000 0.488 271 A N 1.561 124.429 122.820 0.080 0.000 1.902 271 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 271 A C 1.880 179.481 177.584 0.029 0.000 1.181 271 A CA 2.030 54.097 52.037 0.050 0.000 0.623 271 A CB -0.630 18.387 19.000 0.028 0.000 0.818 271 A HN 0.621 nan 8.150 nan 0.000 0.443 272 N N 0.405 119.117 118.700 0.020 0.000 2.166 272 N HA -0.095 4.645 4.740 -0.001 0.000 0.186 272 N C 1.855 177.364 175.510 -0.002 0.000 1.019 272 N CA 1.588 54.640 53.050 0.003 0.000 0.856 272 N CB -0.581 37.902 38.487 -0.007 0.000 0.993 272 N HN 0.478 nan 8.380 nan 0.000 0.426 273 A N 1.019 123.846 122.820 0.012 0.000 1.855 273 A HA -0.178 4.142 4.320 -0.001 0.000 0.215 273 A C 2.162 179.549 177.584 -0.329 0.000 1.191 273 A CA 1.407 53.382 52.037 -0.103 0.000 0.613 273 A CB -0.741 18.275 19.000 0.027 0.000 0.829 273 A HN 0.308 nan 8.150 nan 0.000 0.442 274 Q N -0.419 119.307 119.800 -0.124 0.000 2.077 274 Q HA -0.172 4.168 4.340 -0.001 0.000 0.206 274 Q C 2.132 178.094 176.000 -0.063 0.000 0.989 274 Q CA 2.114 57.895 55.803 -0.038 0.000 0.853 274 Q CB -0.512 28.301 28.738 0.125 0.000 0.907 274 Q HN 0.494 nan 8.270 nan 0.000 0.418 275 V N 0.771 120.665 119.914 -0.034 0.000 2.261 275 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 275 V C 2.158 178.249 176.094 -0.005 0.000 1.047 275 V CA 1.715 64.008 62.300 -0.012 0.000 1.015 275 V CB -0.573 31.241 31.823 -0.015 0.000 0.642 275 V HN 0.367 nan 8.190 nan 0.000 0.446 276 L N -0.089 121.112 121.223 -0.036 0.000 2.141 276 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 276 L C 2.708 179.570 176.870 -0.013 0.000 1.094 276 L CA 1.361 56.205 54.840 0.007 0.000 0.763 276 L CB -0.753 41.318 42.059 0.019 0.000 0.908 276 L HN 0.375 nan 8.230 nan 0.000 0.437 277 A N -0.068 122.656 122.820 -0.160 0.000 1.877 277 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 277 A C 2.190 179.744 177.584 -0.049 0.000 1.186 277 A CA 1.402 53.332 52.037 -0.179 0.000 0.620 277 A CB -0.322 18.422 19.000 -0.427 0.000 0.822 277 A HN 0.401 nan 8.150 nan 0.000 0.443 278 E N -1.143 119.055 120.200 -0.004 0.000 2.106 278 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 278 E C 1.808 178.433 176.600 0.041 0.000 0.984 278 E CA 1.147 57.564 56.400 0.029 0.000 0.806 278 E CB -0.374 29.353 29.700 0.046 0.000 0.750 278 E HN 0.712 nan 8.360 nan 0.000 0.458 279 F N 1.795 121.699 119.950 -0.076 0.000 2.075 279 F HA -0.198 4.326 4.527 -0.004 0.000 0.297 279 F C 2.097 177.828 175.800 -0.116 0.000 1.113 279 F CA 0.945 58.897 58.000 -0.080 0.000 1.218 279 F CB -0.180 38.776 39.000 -0.074 0.000 0.984 279 F HN -0.071 nan 8.300 nan 0.000 0.472 280 L N 0.822 121.965 121.223 -0.132 0.000 2.079 280 L HA -0.099 4.241 4.340 -0.001 0.000 0.210 280 L C 2.585 179.253 176.870 -0.337 0.000 1.081 280 L CA 1.865 56.493 54.840 -0.354 0.000 0.752 280 L CB -2.049 39.787 42.059 -0.371 0.000 0.896 280 L HN 0.321 nan 8.230 nan 0.000 0.433 281 A N -1.208 121.490 122.820 -0.204 0.000 2.248 281 A HA -0.112 4.208 4.320 -0.001 0.000 0.210 281 A C 2.079 179.572 177.584 -0.153 0.000 1.174 281 A CA 0.833 52.788 52.037 -0.138 0.000 0.750 281 A CB -0.404 18.561 19.000 -0.058 0.000 0.780 281 A HN 0.441 nan 8.150 nan 0.000 0.478 282 R N -0.861 119.501 120.500 -0.230 0.000 2.508 282 R HA 0.144 4.484 4.340 -0.001 0.000 0.300 282 R C -0.471 175.672 176.300 -0.262 0.000 0.970 282 R CA -0.173 55.802 56.100 -0.208 0.000 1.102 282 R CB 0.402 30.589 30.300 -0.189 0.000 1.246 282 R HN 0.384 nan 8.270 nan 0.000 0.539 283 Q N 1.022 120.624 119.800 -0.330 0.000 2.235 283 Q HA 0.198 4.537 4.340 -0.001 0.000 0.250 283 Q C -1.769 174.123 176.000 -0.180 0.000 0.909 283 Q CA -2.093 53.521 55.803 -0.314 0.000 0.910 283 Q CB 1.396 29.877 28.738 -0.428 0.000 1.223 283 Q HN -0.054 nan 8.270 nan 0.000 0.432 284 P HA -0.056 nan 4.420 nan 0.000 0.227 284 P C 0.312 177.578 177.300 -0.057 0.000 1.161 284 P CA 0.856 63.910 63.100 -0.078 0.000 0.788 284 P CB 0.577 32.242 31.700 -0.058 0.000 0.822 285 Q N -0.533 119.232 119.800 -0.058 0.000 2.488 285 Q HA 0.068 4.408 4.340 -0.001 0.000 0.211 285 Q C 0.346 176.334 176.000 -0.019 0.000 0.967 285 Q CA 0.514 56.302 55.803 -0.026 0.000 0.926 285 Q CB -0.170 28.566 28.738 -0.004 0.000 0.992 285 Q HN 0.093 nan 8.270 nan 0.000 0.506 286 V N 0.796 120.683 119.914 -0.045 0.000 2.378 286 V HA 0.089 4.209 4.120 -0.001 0.000 0.288 286 V C 0.608 176.694 176.094 -0.013 0.000 1.016 286 V CA -0.422 61.869 62.300 -0.015 0.000 0.840 286 V CB 1.658 33.411 31.823 -0.117 0.000 0.994 286 V HN 0.115 nan 8.190 nan 0.000 0.431 287 E N 4.993 125.203 120.200 0.017 0.000 2.014 287 E HA 0.101 4.451 4.350 -0.001 0.000 0.190 287 E C 0.206 176.799 176.600 -0.012 0.000 0.980 287 E CA 1.244 57.645 56.400 0.001 0.000 0.807 287 E CB 0.222 29.930 29.700 0.012 0.000 0.770 287 E HN 0.605 nan 8.360 nan 0.000 0.451 288 L N 0.235 121.452 121.223 -0.010 0.000 2.333 288 L HA 0.551 4.891 4.340 -0.001 0.000 0.263 288 L C -0.986 175.821 176.870 -0.105 0.000 1.014 288 L CA -1.047 53.743 54.840 -0.083 0.000 0.820 288 L CB 2.211 44.200 42.059 -0.116 0.000 1.352 288 L HN 0.157 nan 8.230 nan 0.000 0.421 289 I N 0.422 120.876 120.570 -0.193 0.000 2.607 289 I HA 0.344 4.514 4.170 -0.001 0.000 0.290 289 I C -1.256 174.766 176.117 -0.160 0.000 1.129 289 I CA -0.284 60.949 61.300 -0.112 0.000 1.042 289 I CB 1.601 39.615 38.000 0.023 0.000 1.242 289 I HN 0.536 nan 8.210 nan 0.000 0.421 290 H N 7.708 126.961 119.070 0.303 0.000 2.673 290 H HA 0.288 4.844 4.556 -0.000 0.000 0.293 290 H C -1.755 173.790 175.328 0.362 0.000 1.065 290 H CA -0.313 55.973 56.048 0.397 0.000 1.236 290 H CB 0.803 30.781 29.762 0.360 0.000 1.389 290 H HN 0.566 nan 8.280 nan 0.000 0.481 291 Y N 4.183 124.594 120.300 0.186 0.000 2.332 291 Y HA 0.215 4.766 4.550 0.002 0.000 0.325 291 Y C -2.185 173.447 175.900 -0.448 0.000 1.054 291 Y CA -2.243 55.816 58.100 -0.068 0.000 1.119 291 Y CB 2.122 40.595 38.460 0.022 0.000 1.168 291 Y HN 0.228 nan 8.280 nan 0.000 0.439 292 P HA -0.161 nan 4.420 nan 0.000 0.218 292 P C 1.185 178.092 177.300 -0.655 0.000 1.146 292 P CA 2.197 64.416 63.100 -1.467 0.000 0.820 292 P CB 0.246 31.348 31.700 -0.997 0.000 0.778 293 G N -1.744 106.650 108.800 -0.677 0.000 2.880 293 G HA2 0.082 4.042 3.960 -0.001 0.000 0.209 293 G HA3 0.082 4.042 3.960 -0.001 0.000 0.209 293 G C 0.375 175.426 174.900 0.252 0.000 1.157 293 G CA -0.144 44.908 45.100 -0.079 0.000 0.779 293 G HN 0.203 nan 8.290 nan 0.000 0.539 294 L N 0.758 122.137 121.223 0.260 0.000 2.397 294 L HA 0.376 4.715 4.340 -0.001 0.000 0.271 294 L C 1.921 178.870 176.870 0.130 0.000 1.148 294 L CA -0.508 54.461 54.840 0.214 0.000 0.825 294 L CB 1.295 43.480 42.059 0.211 0.000 1.117 294 L HN 0.081 nan 8.230 nan 0.000 0.456 295 A N 1.875 124.626 122.820 -0.116 0.000 1.972 295 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 295 A C 2.240 179.685 177.584 -0.232 0.000 1.169 295 A CA 1.824 53.578 52.037 -0.472 0.000 0.635 295 A CB -0.590 18.198 19.000 -0.353 0.000 0.810 295 A HN 0.879 nan 8.150 nan 0.000 0.446 296 S N -1.366 114.305 115.700 -0.047 0.000 2.595 296 S HA 0.017 4.486 4.470 -0.001 0.000 0.235 296 S C 0.436 175.098 174.600 0.103 0.000 0.974 296 S CA -0.159 58.048 58.200 0.011 0.000 0.942 296 S CB -0.771 62.441 63.200 0.021 0.000 0.766 296 S HN 0.402 nan 8.310 nan 0.000 0.536 297 F N 3.425 123.399 119.950 0.039 0.000 2.502 297 F HA 0.327 4.854 4.527 -0.001 0.000 0.371 297 F C -1.548 174.310 175.800 0.096 0.000 1.083 297 F CA -2.310 55.752 58.000 0.104 0.000 1.174 297 F CB 0.797 39.890 39.000 0.155 0.000 1.096 297 F HN 0.000 nan 8.300 nan 0.000 0.545 298 P HA -0.243 nan 4.420 nan 0.000 0.216 298 P C 0.047 177.158 177.300 -0.315 0.000 1.154 298 P CA 1.824 64.715 63.100 -0.348 0.000 0.865 298 P CB 0.085 31.555 31.700 -0.384 0.000 0.789 299 Q N -2.639 116.818 119.800 -0.571 0.000 2.268 299 Q HA 0.082 4.422 4.340 -0.001 0.000 0.289 299 Q C 0.827 176.949 176.000 0.204 0.000 0.893 299 Q CA -0.439 55.257 55.803 -0.180 0.000 1.057 299 Q CB -0.317 28.276 28.738 -0.241 0.000 1.173 299 Q HN 0.219 nan 8.270 nan 0.000 0.449 300 Y N 0.948 121.368 120.300 0.200 0.000 2.102 300 Y HA -0.355 4.194 4.550 -0.001 0.000 0.280 300 Y C 2.003 177.967 175.900 0.107 0.000 1.178 300 Y CA 2.355 60.599 58.100 0.240 0.000 1.146 300 Y CB 0.025 38.573 38.460 0.146 0.000 0.968 300 Y HN 0.140 nan 8.280 nan 0.000 0.504 301 T N 0.922 115.546 114.554 0.117 0.000 2.770 301 T HA -0.140 4.210 4.350 -0.001 0.000 0.263 301 T C 2.081 176.748 174.700 -0.055 0.000 1.039 301 T CA 1.252 63.354 62.100 0.004 0.000 1.142 301 T CB -0.570 68.335 68.868 0.062 0.000 0.868 301 T HN 0.325 nan 8.240 nan 0.000 0.435 302 L N 0.783 121.994 121.223 -0.019 0.000 2.046 302 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 302 L C 2.923 179.767 176.870 -0.043 0.000 1.077 302 L CA 1.506 56.328 54.840 -0.030 0.000 0.747 302 L CB -0.752 41.291 42.059 -0.027 0.000 0.896 302 L HN 0.284 nan 8.230 nan 0.000 0.432 303 A N 0.096 122.903 122.820 -0.022 0.000 1.873 303 A HA -0.291 4.029 4.320 -0.001 0.000 0.218 303 A C 2.261 179.750 177.584 -0.159 0.000 1.193 303 A CA 2.038 54.036 52.037 -0.065 0.000 0.629 303 A CB -0.629 18.341 19.000 -0.050 0.000 0.826 303 A HN 0.416 nan 8.150 nan 0.000 0.447 304 R N -1.015 119.337 120.500 -0.245 0.000 2.235 304 R HA -0.044 4.296 4.340 -0.001 0.000 0.213 304 R C 2.349 178.554 176.300 -0.159 0.000 1.059 304 R CA 1.100 57.044 56.100 -0.260 0.000 0.997 304 R CB -0.155 29.911 30.300 -0.390 0.000 0.884 304 R HN 0.698 nan 8.270 nan 0.000 0.462 305 Q N -0.131 119.599 119.800 -0.116 0.000 2.137 305 Q HA -0.105 4.234 4.340 -0.001 0.000 0.198 305 Q C 1.707 177.667 176.000 -0.066 0.000 0.960 305 Q CA 1.062 56.819 55.803 -0.076 0.000 0.847 305 Q CB 0.368 29.075 28.738 -0.052 0.000 0.915 305 Q HN 0.431 nan 8.270 nan 0.000 0.448 306 Q N -0.947 118.814 119.800 -0.065 0.000 2.373 306 Q HA 0.154 4.494 4.340 -0.001 0.000 0.210 306 Q C 0.121 176.079 176.000 -0.069 0.000 0.913 306 Q CA 0.342 56.115 55.803 -0.049 0.000 0.911 306 Q CB 0.656 29.380 28.738 -0.024 0.000 1.040 306 Q HN 0.268 nan 8.270 nan 0.000 0.521 307 M N 0.676 120.217 119.600 -0.100 0.000 2.181 307 M HA 0.174 4.654 4.480 -0.001 0.000 0.323 307 M C 0.607 176.811 176.300 -0.159 0.000 1.004 307 M CA -0.369 54.855 55.300 -0.127 0.000 0.941 307 M CB 1.972 34.493 32.600 -0.132 0.000 1.579 307 M HN -0.008 nan 8.290 nan 0.000 0.427 308 S N 1.897 117.483 115.700 -0.190 0.000 2.447 308 S HA 0.005 4.475 4.470 -0.001 0.000 0.233 308 S C 0.461 174.944 174.600 -0.195 0.000 1.006 308 S CA 0.626 58.702 58.200 -0.208 0.000 0.957 308 S CB -0.012 63.020 63.200 -0.280 0.000 0.773 308 S HN 0.797 nan 8.310 nan 0.000 0.507 309 Q N 0.039 119.724 119.800 -0.192 0.000 2.418 309 Q HA 0.344 4.684 4.340 -0.001 0.000 0.282 309 Q C -2.629 173.278 176.000 -0.155 0.000 1.044 309 Q CA -2.157 53.560 55.803 -0.144 0.000 0.813 309 Q CB 2.199 30.873 28.738 -0.107 0.000 1.428 309 Q HN 0.002 nan 8.270 nan 0.000 0.402 310 P HA -0.001 nan 4.420 nan 0.000 0.242 310 P C 0.261 177.402 177.300 -0.266 0.000 1.197 310 P CA 1.077 63.990 63.100 -0.312 0.000 0.765 310 P CB 0.219 31.645 31.700 -0.456 0.000 0.936 311 G N -0.506 108.250 108.800 -0.073 0.000 2.746 311 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.685 311 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.685 311 G C 0.597 175.600 174.900 0.173 0.000 1.350 311 G CA -0.574 44.516 45.100 -0.017 0.000 0.837 311 G HN 0.250 nan 8.290 nan 0.000 0.564 312 G N -0.571 108.298 108.800 0.115 0.000 3.088 312 G HA2 0.444 4.403 3.960 -0.001 0.000 0.217 312 G HA3 0.444 4.403 3.960 -0.001 0.000 0.217 312 G C 0.692 175.748 174.900 0.260 0.000 1.159 312 G CA 0.443 45.684 45.100 0.235 0.000 0.760 312 G HN 0.535 nan 8.290 nan 0.000 0.550 313 M N 0.950 120.701 119.600 0.251 0.000 2.300 313 M HA 0.554 5.034 4.480 -0.001 0.000 0.348 313 M C -0.712 175.800 176.300 0.352 0.000 1.151 313 M CA -0.920 54.508 55.300 0.214 0.000 1.046 313 M CB 1.530 34.171 32.600 0.068 0.000 1.647 313 M HN -0.143 nan 8.290 nan 0.000 0.451 314 I N 1.592 122.342 120.570 0.300 0.000 2.647 314 I HA 0.740 4.910 4.170 -0.001 0.000 0.295 314 I C -0.452 175.863 176.117 0.330 0.000 1.078 314 I CA -0.875 60.627 61.300 0.337 0.000 1.048 314 I CB 2.323 40.452 38.000 0.216 0.000 1.239 314 I HN 0.749 nan 8.210 nan 0.000 0.421 315 A N 5.794 128.835 122.820 0.369 0.000 2.355 315 A HA 0.930 5.249 4.320 -0.001 0.000 0.317 315 A C -1.032 176.783 177.584 0.384 0.000 1.094 315 A CA -0.398 51.827 52.037 0.313 0.000 0.764 315 A CB 0.989 20.172 19.000 0.306 0.000 1.230 315 A HN 0.664 nan 8.150 nan 0.000 0.448 316 F N -0.526 119.483 119.950 0.098 0.000 2.664 316 F HA 0.838 5.364 4.527 -0.003 0.000 0.317 316 F C -0.563 175.238 175.800 0.001 0.000 1.108 316 F CA -0.916 57.095 58.000 0.017 0.000 0.957 316 F CB 1.448 40.410 39.000 -0.062 0.000 1.365 316 F HN 0.465 nan 8.300 nan 0.000 0.475 317 E N 1.985 122.229 120.200 0.074 0.000 2.199 317 E HA 0.469 4.819 4.350 -0.001 0.000 0.265 317 E C -1.388 175.244 176.600 0.053 0.000 0.882 317 E CA -0.758 55.634 56.400 -0.012 0.000 0.759 317 E CB 2.514 32.239 29.700 0.041 0.000 1.148 317 E HN 0.542 nan 8.360 nan 0.000 0.412 318 L N 3.637 124.847 121.223 -0.022 0.000 2.305 318 L HA 0.223 4.562 4.340 -0.001 0.000 0.281 318 L C 1.509 178.382 176.870 0.006 0.000 1.085 318 L CA -0.238 54.607 54.840 0.008 0.000 0.813 318 L CB 0.681 42.705 42.059 -0.059 0.000 1.157 318 L HN 0.508 nan 8.230 nan 0.000 0.436 319 K N 2.554 122.961 120.400 0.012 0.000 2.113 319 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 319 K C 1.635 178.241 176.600 0.010 0.000 1.047 319 K CA 1.522 57.815 56.287 0.009 0.000 0.928 319 K CB -0.161 32.341 32.500 0.004 0.000 0.716 319 K HN 0.933 nan 8.250 nan 0.000 0.446 320 G N 0.498 109.303 108.800 0.010 0.000 3.124 320 G HA2 0.237 4.197 3.960 -0.001 0.000 0.212 320 G HA3 0.237 4.197 3.960 -0.001 0.000 0.212 320 G C 0.651 175.564 174.900 0.021 0.000 1.181 320 G CA 0.300 45.408 45.100 0.014 0.000 0.803 320 G HN 0.485 nan 8.290 nan 0.000 0.529 321 G N 0.354 109.169 108.800 0.025 0.000 2.552 321 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.265 321 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.265 321 G C 1.096 176.043 174.900 0.079 0.000 1.234 321 G CA 0.149 45.277 45.100 0.047 0.000 0.944 321 G HN 0.652 nan 8.290 nan 0.000 0.568 322 I N 1.250 121.883 120.570 0.104 0.000 2.335 322 I HA 0.009 4.179 4.170 -0.001 0.000 0.251 322 I C 2.610 178.810 176.117 0.137 0.000 1.129 322 I CA 3.008 64.413 61.300 0.174 0.000 1.402 322 I CB -0.498 37.575 38.000 0.121 0.000 1.069 322 I HN 0.732 nan 8.210 nan 0.000 0.424 323 G N -0.400 108.443 108.800 0.071 0.000 2.395 323 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.214 323 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.214 323 G C 1.740 176.653 174.900 0.020 0.000 1.177 323 G CA 0.565 45.694 45.100 0.048 0.000 0.794 323 G HN 0.539 nan 8.290 nan 0.000 0.532 324 A N 1.216 124.041 122.820 0.008 0.000 1.869 324 A HA 0.015 4.335 4.320 -0.001 0.000 0.218 324 A C 2.753 180.299 177.584 -0.064 0.000 1.203 324 A CA 2.517 54.551 52.037 -0.006 0.000 0.638 324 A CB -1.406 17.588 19.000 -0.009 0.000 0.831 324 A HN 0.655 nan 8.150 nan 0.000 0.450 325 G N -1.203 107.457 108.800 -0.234 0.000 2.469 325 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.220 325 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.220 325 G C 1.775 176.400 174.900 -0.458 0.000 1.136 325 G CA 1.131 45.828 45.100 -0.672 0.000 0.759 325 G HN 0.561 nan 8.290 nan 0.000 0.562 326 R N -0.354 120.038 120.500 -0.179 0.000 2.075 326 R HA 0.054 4.394 4.340 -0.001 0.000 0.232 326 R C 2.833 179.151 176.300 0.029 0.000 1.126 326 R CA 1.054 57.157 56.100 0.005 0.000 0.963 326 R CB -0.156 30.183 30.300 0.065 0.000 0.858 326 R HN 0.265 nan 8.270 nan 0.000 0.435 327 R N -0.907 119.614 120.500 0.036 0.000 2.093 327 R HA -0.077 4.263 4.340 -0.001 0.000 0.224 327 R C 2.021 178.362 176.300 0.068 0.000 1.101 327 R CA 1.115 57.243 56.100 0.048 0.000 0.979 327 R CB -0.236 30.093 30.300 0.048 0.000 0.877 327 R HN 0.166 nan 8.270 nan 0.000 0.441 328 F N 1.166 121.084 119.950 -0.054 0.000 2.069 328 F HA -0.279 4.252 4.527 0.007 0.000 0.298 328 F C 2.116 177.894 175.800 -0.037 0.000 1.113 328 F CA 1.546 59.521 58.000 -0.040 0.000 1.214 328 F CB -0.017 38.953 39.000 -0.050 0.000 0.978 328 F HN -0.106 nan 8.300 nan 0.000 0.474 329 M N 0.595 120.273 119.600 0.130 0.000 2.086 329 M HA -0.244 4.236 4.480 -0.001 0.000 0.261 329 M C 1.885 178.161 176.300 -0.041 0.000 1.067 329 M CA 1.877 57.205 55.300 0.046 0.000 1.116 329 M CB -1.885 30.787 32.600 0.119 0.000 1.348 329 M HN 0.306 nan 8.290 nan 0.000 0.407 330 N N 0.240 118.933 118.700 -0.011 0.000 2.289 330 N HA -0.083 4.657 4.740 -0.001 0.000 0.184 330 N C 1.555 177.035 175.510 -0.050 0.000 1.016 330 N CA 1.065 54.106 53.050 -0.015 0.000 0.872 330 N CB -0.106 38.386 38.487 0.008 0.000 0.973 330 N HN 0.375 nan 8.380 nan 0.000 0.433 331 A N 0.786 123.547 122.820 -0.098 0.000 2.123 331 A HA 0.108 4.428 4.320 -0.001 0.000 0.214 331 A C 0.785 178.281 177.584 -0.147 0.000 1.152 331 A CA 0.080 52.050 52.037 -0.112 0.000 0.728 331 A CB -0.164 18.763 19.000 -0.121 0.000 0.814 331 A HN 0.129 nan 8.150 nan 0.000 0.464 332 L N 0.293 121.394 121.223 -0.204 0.000 2.499 332 L HA 0.014 4.353 4.340 -0.001 0.000 0.273 332 L C 1.267 178.110 176.870 -0.044 0.000 1.195 332 L CA 0.140 54.884 54.840 -0.161 0.000 0.882 332 L CB 0.590 42.555 42.059 -0.157 0.000 1.133 332 L HN 0.432 nan 8.230 nan 0.000 0.483 333 Q N 2.072 121.866 119.800 -0.011 0.000 2.322 333 Q HA 0.167 4.507 4.340 -0.001 0.000 0.250 333 Q C 1.344 177.355 176.000 0.020 0.000 0.853 333 Q CA 0.032 55.837 55.803 0.003 0.000 0.951 333 Q CB 0.918 29.649 28.738 -0.011 0.000 1.114 333 Q HN 0.722 nan 8.270 nan 0.000 0.523 334 L N -0.584 120.670 121.223 0.051 0.000 2.379 334 L HA 0.260 4.599 4.340 -0.001 0.000 0.190 334 L C 0.021 176.895 176.870 0.007 0.000 1.111 334 L CA 0.123 54.971 54.840 0.014 0.000 0.820 334 L CB 0.336 42.394 42.059 -0.002 0.000 1.046 334 L HN 0.075 nan 8.230 nan 0.000 0.485 335 F N 1.344 121.279 119.950 -0.027 0.000 2.623 335 F HA -0.113 4.411 4.527 -0.004 0.000 0.386 335 F C 0.998 176.795 175.800 -0.005 0.000 1.068 335 F CA 0.568 58.566 58.000 -0.003 0.000 1.265 335 F CB 0.255 39.262 39.000 0.012 0.000 1.026 335 F HN -0.007 nan 8.300 nan 0.000 0.568 336 S N 3.865 119.657 115.700 0.153 0.000 2.585 336 S HA 0.407 4.877 4.470 -0.001 0.000 0.277 336 S C 0.100 174.785 174.600 0.142 0.000 1.241 336 S CA -0.859 57.407 58.200 0.110 0.000 1.041 336 S CB 0.877 64.108 63.200 0.052 0.000 0.987 336 S HN 0.415 nan 8.310 nan 0.000 0.512 337 R N 1.974 122.536 120.500 0.103 0.000 2.272 337 R HA 0.541 4.880 4.340 -0.001 0.000 0.334 337 R C -0.290 176.061 176.300 0.086 0.000 1.117 337 R CA -0.052 56.109 56.100 0.102 0.000 0.966 337 R CB 0.222 30.569 30.300 0.079 0.000 1.049 337 R HN 0.619 nan 8.270 nan 0.000 0.477 338 A N 1.972 124.850 122.820 0.097 0.000 2.608 338 A HA 0.451 4.771 4.320 -0.001 0.000 0.292 338 A C -0.532 177.101 177.584 0.082 0.000 1.066 338 A CA -0.878 51.205 52.037 0.075 0.000 0.676 338 A CB 0.908 19.944 19.000 0.060 0.000 1.277 338 A HN 0.400 nan 8.150 nan 0.000 0.413 339 V N -0.620 119.337 119.914 0.071 0.000 3.336 339 V HA 0.908 5.028 4.120 -0.001 0.000 0.304 339 V C 0.496 176.633 176.094 0.072 0.000 1.073 339 V CA 0.520 62.869 62.300 0.083 0.000 1.074 339 V CB 0.832 32.704 31.823 0.082 0.000 1.161 339 V HN 2.709 nan 8.190 nan 0.000 0.460 340 S N 0.291 116.040 115.700 0.081 0.000 4.122 340 S HA 0.115 4.585 4.470 -0.001 0.000 0.650 340 S C -1.078 173.507 174.600 -0.024 0.000 1.049 340 S CA 0.410 58.630 58.200 0.032 0.000 1.216 340 S CB -1.051 62.157 63.200 0.013 0.000 0.338 340 S HN 2.621 nan 8.310 nan 0.000 1.492 341 L N -1.893 119.256 121.223 -0.124 0.000 3.020 341 L HA 0.790 5.130 4.340 -0.001 0.000 0.273 341 L C 0.810 177.384 176.870 -0.493 0.000 1.018 341 L CA 0.132 54.812 54.840 -0.267 0.000 0.950 341 L CB 0.680 42.550 42.059 -0.315 0.000 1.510 341 L HN 2.245 nan 8.230 nan 0.000 0.404 342 G N -0.688 107.595 108.800 -0.862 0.000 2.148 342 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.254 342 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.254 342 G C -0.228 174.401 174.900 -0.452 0.000 0.981 342 G CA 0.473 44.819 45.100 -1.258 0.000 0.670 342 G HN 0.865 nan 8.290 nan 0.000 0.528 343 D N -0.452 119.809 120.400 -0.232 0.000 2.329 343 D HA 0.617 5.257 4.640 -0.001 0.000 0.246 343 D C 1.533 177.833 176.300 -0.001 0.000 1.111 343 D CA 0.274 54.217 54.000 -0.094 0.000 0.941 343 D CB 1.027 41.782 40.800 -0.074 0.000 1.169 343 D HN 0.290 nan 8.370 nan 0.000 0.441 344 A N 1.668 124.441 122.820 -0.077 0.000 1.940 344 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 344 A C 0.775 178.289 177.584 -0.116 0.000 1.176 344 A CA 1.121 53.081 52.037 -0.129 0.000 0.631 344 A CB -0.485 18.378 19.000 -0.229 0.000 0.814 344 A HN 0.581 nan 8.150 nan 0.000 0.446 345 E N 1.145 121.285 120.200 -0.101 0.000 2.313 345 E HA 0.328 4.677 4.350 -0.001 0.000 0.276 345 E C -0.760 175.757 176.600 -0.139 0.000 1.031 345 E CA -0.372 55.955 56.400 -0.122 0.000 0.857 345 E CB 0.471 30.116 29.700 -0.092 0.000 1.040 345 E HN 0.079 nan 8.360 nan 0.000 0.408 346 S N 2.679 118.218 115.700 -0.268 0.000 2.533 346 S HA 0.276 4.746 4.470 -0.001 0.000 0.282 346 S C 0.275 174.754 174.600 -0.202 0.000 1.304 346 S CA -0.397 57.558 58.200 -0.408 0.000 1.063 346 S CB 0.098 62.603 63.200 -1.158 0.000 0.881 346 S HN 0.329 nan 8.310 nan 0.000 0.493 347 L N 1.914 123.180 121.223 0.073 0.000 2.323 347 L HA 0.931 5.271 4.340 -0.001 0.000 0.265 347 L C -0.199 176.934 176.870 0.437 0.000 1.012 347 L CA -0.971 54.007 54.840 0.230 0.000 0.820 347 L CB 1.855 43.979 42.059 0.108 0.000 1.334 347 L HN 0.662 nan 8.230 nan 0.000 0.427 348 A N 1.799 124.828 122.820 0.348 0.000 2.520 348 A HA 0.740 5.060 4.320 -0.001 0.000 0.298 348 A C -1.424 176.275 177.584 0.192 0.000 1.051 348 A CA -0.472 51.731 52.037 0.276 0.000 0.690 348 A CB 2.114 21.256 19.000 0.235 0.000 1.281 348 A HN 0.727 nan 8.150 nan 0.000 0.402 349 Q N 1.161 121.057 119.800 0.161 0.000 2.416 349 Q HA 0.567 4.907 4.340 -0.001 0.000 0.281 349 Q C -1.608 174.483 176.000 0.152 0.000 1.067 349 Q CA -0.762 55.128 55.803 0.145 0.000 0.809 349 Q CB 1.765 30.574 28.738 0.117 0.000 1.418 349 Q HN 0.844 nan 8.270 nan 0.000 0.411 350 H N 2.542 121.631 119.070 0.030 0.000 2.675 350 H HA 0.254 4.811 4.556 0.003 0.000 0.258 350 H C -2.228 173.109 175.328 0.015 0.000 1.271 350 H CA -2.192 53.853 56.048 -0.004 0.000 1.462 350 H CB 1.658 31.427 29.762 0.012 0.000 1.467 350 H HN 0.543 nan 8.280 nan 0.000 0.501 351 P HA -0.183 nan 4.420 nan 0.000 0.216 351 P C 1.450 178.628 177.300 -0.203 0.000 1.150 351 P CA 1.957 65.003 63.100 -0.090 0.000 0.843 351 P CB 0.201 31.903 31.700 0.004 0.000 0.787 352 A N -0.151 122.389 122.820 -0.466 0.000 1.978 352 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 352 A C 2.162 179.619 177.584 -0.212 0.000 1.170 352 A CA 2.414 54.244 52.037 -0.346 0.000 0.636 352 A CB -1.364 17.408 19.000 -0.380 0.000 0.810 352 A HN 0.379 nan 8.150 nan 0.000 0.448 353 S N -2.964 112.586 115.700 -0.250 0.000 2.539 353 S HA 0.507 4.977 4.470 -0.001 0.000 0.221 353 S C 0.915 175.536 174.600 0.036 0.000 0.987 353 S CA 0.199 58.410 58.200 0.019 0.000 0.929 353 S CB 0.002 63.343 63.200 0.236 0.000 0.832 353 S HN 0.448 nan 8.310 nan 0.000 0.492 354 M N 0.889 120.483 119.600 -0.010 0.000 2.311 354 M HA 0.208 4.687 4.480 -0.001 0.000 0.240 354 M C 2.098 178.369 176.300 -0.049 0.000 2.030 354 M CA 0.580 55.881 55.300 0.002 0.000 1.834 354 M CB -0.502 32.115 32.600 0.029 0.000 1.423 354 M HN 0.189 nan 8.290 nan 0.000 0.905 355 T N -0.527 113.967 114.554 -0.099 0.000 2.624 355 T HA -0.239 4.111 4.350 -0.001 0.000 0.266 355 T C 1.100 175.566 174.700 -0.390 0.000 1.050 355 T CA 1.802 63.744 62.100 -0.264 0.000 1.163 355 T CB -0.943 67.703 68.868 -0.369 0.000 0.861 355 T HN 0.426 nan 8.240 nan 0.000 0.443 356 H N 1.177 120.153 119.070 -0.158 0.000 2.550 356 H HA 0.444 5.000 4.556 -0.001 0.000 0.304 356 H C 1.980 177.296 175.328 -0.020 0.000 1.086 356 H CA 0.425 56.331 56.048 -0.237 0.000 1.089 356 H CB 0.075 29.516 29.762 -0.535 0.000 1.528 356 H HN 0.652 nan 8.280 nan 0.000 0.539 357 S N -0.467 115.286 115.700 0.089 0.000 2.371 357 S HA -0.156 4.314 4.470 -0.001 0.000 0.224 357 S C 2.276 176.956 174.600 0.133 0.000 1.029 357 S CA 1.008 59.259 58.200 0.084 0.000 0.978 357 S CB -0.104 63.125 63.200 0.049 0.000 0.833 357 S HN 0.251 nan 8.310 nan 0.000 0.466 358 S N 0.124 115.921 115.700 0.162 0.000 2.419 358 S HA 0.025 4.495 4.470 -0.001 0.000 0.235 358 S C 0.375 175.057 174.600 0.136 0.000 1.019 358 S CA 0.415 58.687 58.200 0.120 0.000 0.982 358 S CB -0.629 62.612 63.200 0.068 0.000 0.789 358 S HN 0.551 nan 8.310 nan 0.000 0.490 359 Y N 2.118 122.445 120.300 0.046 0.000 2.223 359 Y HA 0.235 4.785 4.550 -0.001 0.000 0.352 359 Y C 1.454 177.382 175.900 0.046 0.000 1.293 359 Y CA 0.213 58.352 58.100 0.065 0.000 1.601 359 Y CB -0.118 38.405 38.460 0.106 0.000 1.407 359 Y HN 0.136 nan 8.280 nan 0.000 0.639 360 T N -2.262 112.420 114.554 0.214 0.000 2.943 360 T HA 0.312 4.661 4.350 -0.001 0.000 0.284 360 T C -2.124 172.647 174.700 0.119 0.000 1.015 360 T CA -2.163 60.010 62.100 0.122 0.000 1.042 360 T CB 1.641 70.552 68.868 0.072 0.000 1.055 360 T HN 0.248 nan 8.240 nan 0.000 0.500 361 P HA -0.093 nan 4.420 nan 0.000 0.217 361 P C 1.029 178.351 177.300 0.036 0.000 1.148 361 P CA 1.202 64.329 63.100 0.045 0.000 0.828 361 P CB 0.084 31.802 31.700 0.031 0.000 0.783 362 E N -0.631 119.591 120.200 0.037 0.000 2.112 362 E HA -0.117 4.233 4.350 -0.001 0.000 0.190 362 E C 1.949 178.569 176.600 0.034 0.000 0.979 362 E CA 0.801 57.210 56.400 0.016 0.000 0.814 362 E CB -0.427 29.270 29.700 -0.004 0.000 0.762 362 E HN 0.386 nan 8.360 nan 0.000 0.460 363 E N 0.519 120.775 120.200 0.094 0.000 2.152 363 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 363 E C 2.044 178.747 176.600 0.172 0.000 0.983 363 E CA 0.547 57.056 56.400 0.181 0.000 0.818 363 E CB 0.051 29.956 29.700 0.341 0.000 0.758 363 E HN 0.136 nan 8.360 nan 0.000 0.467 364 R N 0.492 121.060 120.500 0.114 0.000 2.066 364 R HA -0.043 4.297 4.340 -0.001 0.000 0.232 364 R C 2.341 178.612 176.300 -0.047 0.000 1.131 364 R CA 1.149 57.243 56.100 -0.010 0.000 0.955 364 R CB -0.250 30.020 30.300 -0.050 0.000 0.851 364 R HN 0.066 nan 8.270 nan 0.000 0.432 365 A N 0.533 123.338 122.820 -0.025 0.000 2.070 365 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 365 A C 1.845 179.402 177.584 -0.046 0.000 1.159 365 A CA 1.616 53.631 52.037 -0.035 0.000 0.656 365 A CB -0.630 18.359 19.000 -0.019 0.000 0.800 365 A HN 0.379 nan 8.150 nan 0.000 0.453 366 H N -1.281 117.660 119.070 -0.215 0.000 2.389 366 H HA -0.109 4.446 4.556 -0.001 0.000 0.299 366 H C 1.008 176.051 175.328 -0.476 0.000 1.081 366 H CA 1.619 57.448 56.048 -0.365 0.000 1.345 366 H CB -0.394 29.082 29.762 -0.476 0.000 1.393 366 H HN 0.593 nan 8.280 nan 0.000 0.520 367 Y N -0.833 119.258 120.300 -0.348 0.000 2.461 367 Y HA 0.240 4.789 4.550 -0.001 0.000 0.277 367 Y C 1.769 177.480 175.900 -0.316 0.000 1.182 367 Y CA 0.179 58.005 58.100 -0.456 0.000 1.276 367 Y CB 0.442 38.554 38.460 -0.579 0.000 1.087 367 Y HN 0.432 nan 8.280 nan 0.000 0.519 368 G N 0.937 109.663 108.800 -0.123 0.000 2.141 368 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.242 368 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.242 368 G C -0.087 174.756 174.900 -0.095 0.000 0.982 368 G CA -0.223 44.819 45.100 -0.098 0.000 0.662 368 G HN 0.337 nan 8.290 nan 0.000 0.527 369 I N 2.307 122.805 120.570 -0.120 0.000 2.291 369 I HA 0.363 4.533 4.170 -0.001 0.000 0.290 369 I C 1.080 177.143 176.117 -0.089 0.000 1.050 369 I CA -0.333 60.885 61.300 -0.137 0.000 1.245 369 I CB 1.377 39.221 38.000 -0.260 0.000 1.405 369 I HN 0.200 nan 8.210 nan 0.000 0.478 370 S N 4.585 120.255 115.700 -0.050 0.000 2.573 370 S HA 0.042 4.512 4.470 -0.001 0.000 0.277 370 S C 1.335 175.917 174.600 -0.030 0.000 1.346 370 S CA -0.273 57.914 58.200 -0.022 0.000 1.034 370 S CB 0.761 63.968 63.200 0.011 0.000 0.879 370 S HN 0.556 nan 8.310 nan 0.000 0.528 371 E N 2.711 122.910 120.200 -0.002 0.000 2.338 371 E HA -0.016 4.334 4.350 -0.001 0.000 0.197 371 E C 1.456 178.122 176.600 0.111 0.000 1.007 371 E CA 0.983 57.395 56.400 0.019 0.000 0.849 371 E CB -0.404 29.316 29.700 0.033 0.000 0.774 371 E HN 0.790 nan 8.360 nan 0.000 0.506 372 G N 0.531 109.384 108.800 0.088 0.000 3.377 372 G HA2 0.127 4.087 3.960 -0.001 0.000 0.257 372 G HA3 0.127 4.087 3.960 -0.001 0.000 0.257 372 G C 0.177 175.080 174.900 0.004 0.000 1.038 372 G CA -0.430 44.727 45.100 0.094 0.000 0.809 372 G HN 0.085 nan 8.290 nan 0.000 0.526 373 L N 2.149 123.377 121.223 0.009 0.000 2.433 373 L HA 0.471 4.811 4.340 -0.001 0.000 0.275 373 L C -0.386 176.426 176.870 -0.097 0.000 1.128 373 L CA 0.021 54.813 54.840 -0.079 0.000 0.875 373 L CB 0.990 43.025 42.059 -0.041 0.000 1.171 373 L HN -0.124 nan 8.230 nan 0.000 0.463 374 V N 6.333 125.972 119.914 -0.458 0.000 2.513 374 V HA 0.550 4.669 4.120 -0.001 0.000 0.299 374 V C 0.040 175.919 176.094 -0.359 0.000 1.035 374 V CA -0.758 61.245 62.300 -0.494 0.000 0.889 374 V CB 1.638 32.854 31.823 -1.012 0.000 0.988 374 V HN 0.761 nan 8.190 nan 0.000 0.440 375 R N 4.159 124.616 120.500 -0.072 0.000 2.494 375 R HA 0.710 5.050 4.340 -0.001 0.000 0.305 375 R C -1.659 174.726 176.300 0.141 0.000 0.959 375 R CA -0.654 55.487 56.100 0.068 0.000 0.864 375 R CB 1.303 31.670 30.300 0.112 0.000 1.159 375 R HN 0.693 nan 8.270 nan 0.000 0.446 376 L N 2.494 123.844 121.223 0.212 0.000 2.333 376 L HA 0.342 4.681 4.340 -0.001 0.000 0.280 376 L C -0.014 177.018 176.870 0.270 0.000 1.004 376 L CA -0.668 54.347 54.840 0.292 0.000 0.820 376 L CB 2.020 44.275 42.059 0.327 0.000 1.247 376 L HN 0.537 nan 8.230 nan 0.000 0.416 377 S N 2.875 118.732 115.700 0.261 0.000 2.415 377 S HA 0.370 4.839 4.470 -0.001 0.000 0.313 377 S C -0.186 174.543 174.600 0.215 0.000 1.067 377 S CA -0.621 57.669 58.200 0.151 0.000 1.099 377 S CB 0.312 63.513 63.200 0.003 0.000 0.991 377 S HN 0.313 nan 8.310 nan 0.000 0.491 378 V N 5.874 125.936 119.914 0.246 0.000 2.479 378 V HA 0.417 4.536 4.120 -0.001 0.000 0.281 378 V C 1.395 177.639 176.094 0.249 0.000 1.031 378 V CA 0.049 62.482 62.300 0.221 0.000 1.038 378 V CB 0.476 32.429 31.823 0.215 0.000 0.981 378 V HN 0.889 nan 8.190 nan 0.000 0.478 379 G N 3.468 112.280 108.800 0.020 0.000 2.532 379 G HA2 0.517 4.476 3.960 -0.001 0.000 0.291 379 G HA3 0.517 4.476 3.960 -0.001 0.000 0.291 379 G C 0.315 175.076 174.900 -0.233 0.000 1.349 379 G CA -0.870 44.199 45.100 -0.051 0.000 1.038 379 G HN 0.658 nan 8.290 nan 0.000 0.518 380 L N -0.155 120.879 121.223 -0.315 0.000 2.629 380 L HA 0.230 4.570 4.340 -0.001 0.000 0.230 380 L C 0.374 177.125 176.870 -0.197 0.000 1.151 380 L CA -0.012 54.639 54.840 -0.315 0.000 0.924 380 L CB -0.344 41.516 42.059 -0.331 0.000 1.137 380 L HN 0.366 nan 8.230 nan 0.000 0.457 381 E N 0.061 120.153 120.200 -0.179 0.000 2.371 381 E HA 0.027 4.376 4.350 -0.001 0.000 0.257 381 E C 0.062 176.592 176.600 -0.116 0.000 1.134 381 E CA -0.443 55.871 56.400 -0.142 0.000 0.919 381 E CB 0.443 30.049 29.700 -0.157 0.000 1.025 381 E HN -0.042 nan 8.360 nan 0.000 0.438 382 D N 1.199 121.544 120.400 -0.092 0.000 2.520 382 D HA -0.112 4.527 4.640 -0.001 0.000 0.243 382 D C 0.885 177.141 176.300 -0.073 0.000 1.160 382 D CA 0.013 53.969 54.000 -0.073 0.000 0.877 382 D CB 0.547 41.310 40.800 -0.061 0.000 1.150 382 D HN 0.344 nan 8.370 nan 0.000 0.494 383 I N 4.331 124.861 120.570 -0.065 0.000 2.335 383 I HA -0.259 3.910 4.170 -0.001 0.000 0.251 383 I C 1.402 177.475 176.117 -0.073 0.000 1.129 383 I CA 1.372 62.635 61.300 -0.062 0.000 1.402 383 I CB -0.162 37.806 38.000 -0.052 0.000 1.069 383 I HN 0.373 nan 8.210 nan 0.000 0.424 384 D N 0.592 120.951 120.400 -0.069 0.000 2.117 384 D HA -0.163 4.476 4.640 -0.001 0.000 0.198 384 D C 1.778 178.033 176.300 -0.075 0.000 0.982 384 D CA 1.368 55.322 54.000 -0.077 0.000 0.828 384 D CB -0.345 40.419 40.800 -0.060 0.000 0.967 384 D HN 0.408 nan 8.370 nan 0.000 0.464 385 D N 0.643 121.006 120.400 -0.062 0.000 2.097 385 D HA -0.088 4.551 4.640 -0.001 0.000 0.195 385 D C 2.460 178.737 176.300 -0.038 0.000 0.989 385 D CA 0.380 54.349 54.000 -0.052 0.000 0.827 385 D CB -0.311 40.456 40.800 -0.055 0.000 0.966 385 D HN 0.231 nan 8.370 nan 0.000 0.456 386 L N 0.465 121.667 121.223 -0.035 0.000 2.042 386 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 386 L C 2.684 179.572 176.870 0.030 0.000 1.076 386 L CA 0.758 55.626 54.840 0.045 0.000 0.749 386 L CB -0.451 41.627 42.059 0.031 0.000 0.893 386 L HN 0.030 nan 8.230 nan 0.000 0.432 387 L N -0.489 120.673 121.223 -0.103 0.000 2.017 387 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 387 L C 2.888 179.612 176.870 -0.242 0.000 1.073 387 L CA 1.297 55.964 54.840 -0.289 0.000 0.745 387 L CB -0.666 41.169 42.059 -0.374 0.000 0.894 387 L HN 0.247 nan 8.230 nan 0.000 0.432 388 A N -0.347 122.391 122.820 -0.136 0.000 1.902 388 A HA -0.298 4.022 4.320 -0.001 0.000 0.217 388 A C 1.968 179.522 177.584 -0.050 0.000 1.181 388 A CA 2.220 54.205 52.037 -0.088 0.000 0.623 388 A CB -0.665 18.300 19.000 -0.058 0.000 0.818 388 A HN 0.448 nan 8.150 nan 0.000 0.443 389 D N -0.694 119.695 120.400 -0.018 0.000 2.097 389 D HA -0.105 4.535 4.640 -0.001 0.000 0.197 389 D C 1.868 178.150 176.300 -0.029 0.000 0.984 389 D CA 1.451 55.454 54.000 0.005 0.000 0.826 389 D CB -0.102 40.751 40.800 0.089 0.000 0.973 389 D HN 0.129 nan 8.370 nan 0.000 0.460 390 V N 0.506 120.421 119.914 0.001 0.000 2.261 390 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 390 V C 2.535 178.701 176.094 0.120 0.000 1.047 390 V CA 1.539 63.856 62.300 0.028 0.000 1.015 390 V CB -0.708 31.157 31.823 0.070 0.000 0.642 390 V HN 0.283 nan 8.190 nan 0.000 0.446 391 Q N 0.123 119.974 119.800 0.084 0.000 2.082 391 Q HA -0.293 4.046 4.340 -0.001 0.000 0.211 391 Q C 2.334 178.400 176.000 0.110 0.000 1.002 391 Q CA 2.562 58.465 55.803 0.166 0.000 0.868 391 Q CB -0.609 28.160 28.738 0.052 0.000 0.931 391 Q HN 0.771 nan 8.270 nan 0.000 0.414 392 Q N -0.884 118.936 119.800 0.033 0.000 2.123 392 Q HA -0.035 4.305 4.340 -0.001 0.000 0.199 392 Q C 1.726 177.722 176.000 -0.006 0.000 0.966 392 Q CA 1.547 57.356 55.803 0.010 0.000 0.845 392 Q CB -0.157 28.571 28.738 -0.016 0.000 0.907 392 Q HN 0.322 nan 8.270 nan 0.000 0.439 393 A N 0.992 123.769 122.820 -0.071 0.000 2.014 393 A HA -0.021 4.299 4.320 -0.001 0.000 0.218 393 A C 2.235 179.888 177.584 0.115 0.000 1.163 393 A CA 0.641 52.577 52.037 -0.168 0.000 0.652 393 A CB -0.465 18.100 19.000 -0.725 0.000 0.808 393 A HN 0.399 nan 8.150 nan 0.000 0.449 394 L N -0.489 120.878 121.223 0.240 0.000 2.056 394 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 394 L C 2.526 179.486 176.870 0.151 0.000 1.078 394 L CA 1.503 56.510 54.840 0.279 0.000 0.749 394 L CB -0.356 41.837 42.059 0.222 0.000 0.901 394 L HN 0.345 nan 8.230 nan 0.000 0.433 395 K N 0.034 120.495 120.400 0.102 0.000 2.097 395 K HA -0.117 4.203 4.320 -0.001 0.000 0.206 395 K C 2.109 178.742 176.600 0.055 0.000 1.049 395 K CA 1.397 57.722 56.287 0.065 0.000 0.933 395 K CB -0.249 32.280 32.500 0.049 0.000 0.717 395 K HN 0.270 nan 8.250 nan 0.000 0.442 396 A N 1.760 124.611 122.820 0.052 0.000 2.066 396 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 396 A C 2.119 179.740 177.584 0.062 0.000 1.157 396 A CA 1.520 53.581 52.037 0.040 0.000 0.670 396 A CB -0.485 18.523 19.000 0.015 0.000 0.804 396 A HN 0.374 nan 8.150 nan 0.000 0.453 397 S N -0.130 115.633 115.700 0.106 0.000 2.537 397 S HA 0.291 4.761 4.470 -0.001 0.000 0.240 397 S C 1.002 175.641 174.600 0.064 0.000 0.981 397 S CA 0.588 58.856 58.200 0.113 0.000 0.948 397 S CB -0.743 62.562 63.200 0.175 0.000 0.759 397 S HN 0.845 nan 8.310 nan 0.000 0.531 398 A N 0.000 122.851 122.820 0.051 0.000 2.254 398 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 398 A CA 0.000 52.057 52.037 0.034 0.000 0.836 398 A CB 0.000 19.017 19.000 0.028 0.000 0.831 398 A HN 0.000 nan 8.150 nan 0.000 0.486