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_D 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 0.000 176.350 176.300 0.084 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 H N 2.745 121.820 119.070 0.009 0.000 2.389 2 H HA 0.147 4.703 4.556 -0.000 0.000 0.299 2 H C 0.594 175.927 175.328 0.009 0.000 1.081 2 H CA 2.260 58.313 56.048 0.009 0.000 1.345 2 H CB 0.159 29.925 29.762 0.007 0.000 1.393 2 H HN 0.958 nan 8.280 nan 0.000 0.520 3 G N -0.095 108.442 108.800 -0.437 0.000 2.870 3 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.685 3 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.685 3 G C 0.492 175.128 174.900 -0.440 0.000 1.556 3 G CA 0.464 45.359 45.100 -0.342 0.000 1.042 3 G HN 0.535 nan 8.290 nan 0.000 0.592 4 S N 0.077 115.630 115.700 -0.245 0.000 2.456 4 S HA 0.093 4.562 4.470 -0.000 0.000 0.224 4 S C 1.658 176.202 174.600 -0.094 0.000 1.035 4 S CA 1.029 59.133 58.200 -0.159 0.000 0.940 4 S CB -0.106 63.037 63.200 -0.096 0.000 0.799 4 S HN 0.615 nan 8.310 nan 0.000 0.508 5 N N 1.095 119.751 118.700 -0.074 0.000 2.238 5 N HA 0.092 4.832 4.740 -0.000 0.000 0.222 5 N C -0.306 175.186 175.510 -0.031 0.000 1.133 5 N CA -0.042 52.983 53.050 -0.041 0.000 0.854 5 N CB 0.452 38.923 38.487 -0.027 0.000 1.041 5 N HN 0.270 nan 8.380 nan 0.000 0.510 6 K N 2.108 122.481 120.400 -0.045 0.000 2.383 6 K HA 0.120 4.440 4.320 -0.000 0.000 0.286 6 K C 0.196 176.794 176.600 -0.003 0.000 1.051 6 K CA -0.222 56.051 56.287 -0.023 0.000 0.974 6 K CB 0.663 33.145 32.500 -0.031 0.000 0.968 6 K HN 0.127 nan 8.250 nan 0.000 0.475 7 L N 6.610 127.841 121.223 0.013 0.000 2.559 7 L HA -0.017 4.323 4.340 -0.000 0.000 0.282 7 L C -1.669 175.223 176.870 0.037 0.000 1.232 7 L CA -1.257 53.601 54.840 0.029 0.000 0.885 7 L CB 0.088 42.168 42.059 0.034 0.000 1.131 7 L HN 0.651 nan 8.230 nan 0.000 0.498 8 P HA 0.037 nan 4.420 nan 0.000 0.268 8 P C 0.039 177.381 177.300 0.070 0.000 1.208 8 P CA -0.287 62.845 63.100 0.053 0.000 0.777 8 P CB 0.407 32.139 31.700 0.054 0.000 0.875 9 G N 0.397 109.251 108.800 0.090 0.000 2.667 9 G HA2 0.016 3.976 3.960 -0.000 0.000 0.250 9 G HA3 0.016 3.976 3.960 -0.000 0.000 0.250 9 G C 0.489 175.490 174.900 0.168 0.000 1.212 9 G CA -0.509 44.672 45.100 0.134 0.000 0.874 9 G HN 0.472 nan 8.290 nan 0.000 0.561 10 F N 1.641 121.644 119.950 0.088 0.000 2.043 10 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 10 F C 2.807 178.658 175.800 0.086 0.000 1.118 10 F CA 2.752 60.814 58.000 0.102 0.000 1.202 10 F CB -0.168 38.936 39.000 0.174 0.000 0.965 10 F HN 0.417 nan 8.300 nan 0.000 0.482 11 A N -0.693 122.358 122.820 0.384 0.000 1.917 11 A HA -0.250 4.069 4.320 -0.000 0.000 0.219 11 A C 2.141 179.802 177.584 0.130 0.000 1.182 11 A CA 2.505 54.681 52.037 0.232 0.000 0.633 11 A CB -1.482 17.625 19.000 0.179 0.000 0.819 11 A HN 0.497 nan 8.150 nan 0.000 0.448 12 T N -0.647 113.987 114.554 0.134 0.000 2.777 12 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 12 T C 2.080 176.874 174.700 0.157 0.000 1.040 12 T CA 1.567 63.763 62.100 0.161 0.000 1.141 12 T CB -0.196 68.745 68.868 0.122 0.000 0.868 12 T HN 0.540 nan 8.240 nan 0.000 0.444 13 R N 0.845 121.382 120.500 0.061 0.000 2.090 13 R HA 0.170 4.510 4.340 -0.000 0.000 0.228 13 R C 2.810 179.091 176.300 -0.032 0.000 1.110 13 R CA 0.989 57.111 56.100 0.038 0.000 0.973 13 R CB -0.385 29.875 30.300 -0.067 0.000 0.869 13 R HN 0.320 nan 8.270 nan 0.000 0.440 14 A N 1.015 123.746 122.820 -0.149 0.000 1.978 14 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 14 A C 2.025 179.576 177.584 -0.056 0.000 1.170 14 A CA 1.277 53.232 52.037 -0.138 0.000 0.636 14 A CB -0.359 18.575 19.000 -0.110 0.000 0.810 14 A HN 0.202 nan 8.150 nan 0.000 0.448 15 I N -2.647 117.906 120.570 -0.028 0.000 2.585 15 I HA -0.038 4.132 4.170 -0.000 0.000 0.254 15 I C 2.180 178.174 176.117 -0.204 0.000 1.129 15 I CA 0.801 62.029 61.300 -0.119 0.000 1.455 15 I CB -0.094 37.827 38.000 -0.133 0.000 1.111 15 I HN 0.366 nan 8.210 nan 0.000 0.433 16 H N -1.968 117.136 119.070 0.057 0.000 2.927 16 H HA 0.148 4.704 4.556 0.000 0.000 0.255 16 H C 0.264 175.659 175.328 0.110 0.000 0.974 16 H CA -0.161 55.941 56.048 0.089 0.000 1.199 16 H CB 0.119 29.922 29.762 0.069 0.000 1.447 16 H HN 0.228 nan 8.280 nan 0.000 0.467 17 H N 0.514 119.660 119.070 0.126 0.000 3.094 17 H HA 0.137 4.693 4.556 -0.000 0.000 0.320 17 H C 1.290 176.677 175.328 0.098 0.000 1.000 17 H CA 1.773 57.869 56.048 0.081 0.000 1.413 17 H CB 0.163 29.932 29.762 0.012 0.000 1.405 17 H HN 0.661 nan 8.280 nan 0.000 0.586 18 G N 3.195 111.765 108.800 -0.383 0.000 2.179 18 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 18 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 18 G C -0.470 174.482 174.900 0.086 0.000 0.977 18 G CA 0.371 45.376 45.100 -0.159 0.000 0.641 18 G HN 0.757 nan 8.290 nan 0.000 0.533 19 Y N 1.138 121.426 120.300 -0.019 0.000 2.346 19 Y HA 0.606 5.156 4.550 0.000 0.000 0.332 19 Y C -1.306 174.635 175.900 0.069 0.000 0.985 19 Y CA -1.575 56.557 58.100 0.054 0.000 1.112 19 Y CB 1.948 40.446 38.460 0.063 0.000 1.170 19 Y HN 0.055 nan 8.280 nan 0.000 0.447 20 D N 8.055 128.164 120.400 -0.486 0.000 2.381 20 D HA 0.328 4.968 4.640 -0.000 0.000 0.235 20 D C -2.110 173.758 176.300 -0.719 0.000 1.068 20 D CA -2.344 51.406 54.000 -0.417 0.000 0.832 20 D CB 2.581 43.240 40.800 -0.235 0.000 1.101 20 D HN 0.316 nan 8.370 nan 0.000 0.515 21 P HA -0.131 nan 4.420 nan 0.000 0.219 21 P C 1.164 178.401 177.300 -0.105 0.000 1.146 21 P CA 1.064 64.042 63.100 -0.205 0.000 0.808 21 P CB 0.352 32.089 31.700 0.062 0.000 0.779 22 Q N -0.613 119.112 119.800 -0.126 0.000 2.234 22 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 22 Q C 0.783 176.705 176.000 -0.131 0.000 0.980 22 Q CA 1.119 56.865 55.803 -0.094 0.000 0.869 22 Q CB -0.494 28.191 28.738 -0.090 0.000 0.912 22 Q HN 0.364 nan 8.270 nan 0.000 0.436 23 D N -0.962 119.296 120.400 -0.237 0.000 2.336 23 D HA 0.000 4.640 4.640 -0.000 0.000 0.229 23 D C -0.149 175.845 176.300 -0.510 0.000 1.061 23 D CA 0.695 54.471 54.000 -0.373 0.000 0.875 23 D CB 0.111 40.624 40.800 -0.479 0.000 0.904 23 D HN 0.340 nan 8.370 nan 0.000 0.525 24 H N -1.639 117.426 119.070 -0.008 0.000 3.186 24 H HA 0.332 4.888 4.556 0.000 0.000 0.219 24 H C 0.977 176.344 175.328 0.066 0.000 1.393 24 H CA -0.098 55.995 56.048 0.074 0.000 1.183 24 H CB 0.790 30.659 29.762 0.179 0.000 2.346 24 H HN 0.022 nan 8.280 nan 0.000 0.535 25 G N 0.242 109.108 108.800 0.110 0.000 2.168 25 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 25 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 25 G C 1.323 176.265 174.900 0.070 0.000 0.997 25 G CA 0.624 45.770 45.100 0.076 0.000 0.708 25 G HN 1.240 nan 8.290 nan 0.000 0.520 26 G N -1.314 107.530 108.800 0.073 0.000 2.184 26 G HA2 0.136 4.096 3.960 -0.000 0.000 0.264 26 G HA3 0.136 4.096 3.960 -0.000 0.000 0.264 26 G C 0.946 175.912 174.900 0.109 0.000 0.975 26 G CA 1.182 46.323 45.100 0.069 0.000 0.642 26 G HN 2.360 nan 8.290 nan 0.000 0.536 27 A N 0.628 123.538 122.820 0.150 0.000 2.553 27 A HA 0.482 4.802 4.320 -0.000 0.000 0.258 27 A C 1.554 179.274 177.584 0.227 0.000 1.069 27 A CA 0.765 52.895 52.037 0.156 0.000 0.767 27 A CB 0.132 19.218 19.000 0.144 0.000 0.997 27 A HN 0.933 nan 8.150 nan 0.000 0.512 28 L N 3.428 124.737 121.223 0.145 0.000 2.046 28 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 28 L C 0.602 177.527 176.870 0.092 0.000 1.077 28 L CA 1.548 56.478 54.840 0.151 0.000 0.747 28 L CB -0.119 41.985 42.059 0.075 0.000 0.896 28 L HN 0.509 nan 8.230 nan 0.000 0.432 29 V N 1.233 121.139 119.914 -0.014 0.000 2.465 29 V HA 0.226 4.346 4.120 -0.000 0.000 0.279 29 V C -2.077 173.877 176.094 -0.234 0.000 1.045 29 V CA -1.503 60.706 62.300 -0.151 0.000 0.938 29 V CB 0.755 32.502 31.823 -0.127 0.000 0.986 29 V HN 0.167 nan 8.190 nan 0.000 0.467 30 P HA 0.146 nan 4.420 nan 0.000 0.265 30 P C -2.396 174.744 177.300 -0.266 0.000 1.193 30 P CA -0.714 62.053 63.100 -0.554 0.000 0.765 30 P CB -0.264 30.992 31.700 -0.740 0.000 0.823 31 P HA 0.032 nan 4.420 nan 0.000 0.271 31 P C -0.744 176.420 177.300 -0.226 0.000 1.218 31 P CA 0.079 63.049 63.100 -0.216 0.000 0.780 31 P CB 0.478 32.028 31.700 -0.250 0.000 0.901 32 V N 3.564 123.347 119.914 -0.219 0.000 2.406 32 V HA 0.059 4.179 4.120 -0.000 0.000 0.272 32 V C 0.151 176.119 176.094 -0.210 0.000 1.043 32 V CA -0.207 62.007 62.300 -0.143 0.000 0.915 32 V CB -0.415 31.341 31.823 -0.110 0.000 0.988 32 V HN 0.400 nan 8.190 nan 0.000 0.466 33 Y N 2.953 123.212 120.300 -0.068 0.000 2.830 33 Y HA 0.253 4.803 4.550 -0.000 0.000 0.371 33 Y C 1.110 176.965 175.900 -0.074 0.000 1.246 33 Y CA -0.221 57.847 58.100 -0.054 0.000 1.890 33 Y CB 0.078 38.538 38.460 0.000 0.000 1.995 33 Y HN 0.621 nan 8.280 nan 0.000 0.430 34 Q N 1.993 121.773 119.800 -0.033 0.000 2.641 34 Q HA 0.155 4.495 4.340 -0.000 0.000 0.225 34 Q C -0.442 175.504 176.000 -0.089 0.000 1.309 34 Q CA 0.207 55.983 55.803 -0.044 0.000 0.935 34 Q CB -0.015 28.699 28.738 -0.041 0.000 1.557 34 Q HN 0.400 nan 8.270 nan 0.000 0.563 35 T N 0.354 114.839 114.554 -0.115 0.000 3.097 35 T HA 0.646 4.996 4.350 -0.000 0.000 0.332 35 T C -0.096 174.449 174.700 -0.259 0.000 1.269 35 T CA 0.104 62.073 62.100 -0.218 0.000 1.076 35 T CB 1.057 69.721 68.868 -0.341 0.000 1.209 35 T HN 0.329 nan 8.240 nan 0.000 0.474 36 A N 3.014 125.688 122.820 -0.243 0.000 1.924 36 A HA 0.408 4.728 4.320 -0.000 0.000 0.211 36 A C 1.027 178.458 177.584 -0.254 0.000 1.198 36 A CA 0.884 52.763 52.037 -0.263 0.000 0.657 36 A CB -0.248 18.655 19.000 -0.163 0.000 0.852 36 A HN 0.782 nan 8.150 nan 0.000 0.454 37 T N -1.040 113.401 114.554 -0.189 0.000 2.950 37 T HA 0.683 5.033 4.350 -0.000 0.000 0.288 37 T C -0.809 173.646 174.700 -0.407 0.000 1.035 37 T CA -0.327 61.756 62.100 -0.028 0.000 1.028 37 T CB 1.293 70.227 68.868 0.110 0.000 1.109 37 T HN 0.084 nan 8.240 nan 0.000 0.514 38 F N -0.181 119.773 119.950 0.007 0.000 2.618 38 F HA 0.684 5.211 4.527 0.000 0.000 0.332 38 F C 0.733 176.338 175.800 -0.325 0.000 1.061 38 F CA -0.893 57.060 58.000 -0.078 0.000 0.974 38 F CB 2.083 41.082 39.000 -0.001 0.000 1.310 38 F HN 0.421 nan 8.300 nan 0.000 0.491 39 T N 0.944 115.415 114.554 -0.138 0.000 2.932 39 T HA 0.669 5.019 4.350 -0.000 0.000 0.289 39 T C -1.299 173.198 174.700 -0.339 0.000 1.039 39 T CA -0.504 61.414 62.100 -0.303 0.000 1.024 39 T CB 0.876 69.704 68.868 -0.066 0.000 1.090 39 T HN 0.271 nan 8.240 nan 0.000 0.496 40 F N 1.584 121.652 119.950 0.197 0.000 2.532 40 F HA 0.383 4.910 4.527 0.000 0.000 0.321 40 F C -1.189 174.675 175.800 0.107 0.000 1.089 40 F CA -2.102 56.022 58.000 0.206 0.000 0.926 40 F CB 1.629 40.776 39.000 0.246 0.000 1.168 40 F HN 0.412 nan 8.300 nan 0.000 0.459 41 P HA -0.005 nan 4.420 nan 0.000 0.217 41 P C 0.279 177.649 177.300 0.118 0.000 1.151 41 P CA 1.151 64.297 63.100 0.076 0.000 0.828 41 P CB 0.136 31.792 31.700 -0.072 0.000 0.788 42 T N -3.863 110.797 114.554 0.176 0.000 2.654 42 T HA 0.372 4.722 4.350 -0.000 0.000 0.289 42 T C 0.827 175.637 174.700 0.183 0.000 1.062 42 T CA -0.071 62.121 62.100 0.153 0.000 1.041 42 T CB 1.313 70.243 68.868 0.104 0.000 1.417 42 T HN -0.158 nan 8.240 nan 0.000 0.510 43 V N -1.585 118.398 119.914 0.116 0.000 3.608 43 V HA 0.306 4.426 4.120 -0.000 0.000 0.269 43 V C 1.840 177.938 176.094 0.006 0.000 1.245 43 V CA 0.726 63.067 62.300 0.068 0.000 1.138 43 V CB -0.999 30.865 31.823 0.068 0.000 0.841 43 V HN 0.753 nan 8.190 nan 0.000 0.451 44 E N 0.439 120.659 120.200 0.033 0.000 2.051 44 E HA -0.052 4.298 4.350 -0.000 0.000 0.189 44 E C 1.891 178.487 176.600 -0.007 0.000 0.979 44 E CA 1.560 57.966 56.400 0.010 0.000 0.803 44 E CB -0.520 29.199 29.700 0.032 0.000 0.761 44 E HN 0.739 nan 8.360 nan 0.000 0.451 45 Y N 0.730 120.984 120.300 -0.075 0.000 2.274 45 Y HA -0.115 4.435 4.550 -0.000 0.000 0.290 45 Y C 2.123 177.842 175.900 -0.302 0.000 1.145 45 Y CA 1.670 59.708 58.100 -0.103 0.000 1.203 45 Y CB -0.379 38.080 38.460 -0.002 0.000 0.984 45 Y HN 0.077 nan 8.280 nan 0.000 0.533 46 G N -0.426 108.148 108.800 -0.376 0.000 2.404 46 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 46 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 46 G C 1.803 176.302 174.900 -0.669 0.000 1.174 46 G CA 0.759 45.170 45.100 -1.148 0.000 0.780 46 G HN 0.533 nan 8.290 nan 0.000 0.537 47 A N 1.051 123.723 122.820 -0.248 0.000 1.969 47 A HA 0.358 4.678 4.320 -0.000 0.000 0.218 47 A C 2.722 180.215 177.584 -0.151 0.000 1.169 47 A CA 1.985 53.982 52.037 -0.067 0.000 0.635 47 A CB -0.593 18.371 19.000 -0.060 0.000 0.810 47 A HN 0.736 nan 8.150 nan 0.000 0.445 48 A N -1.374 121.294 122.820 -0.255 0.000 2.067 48 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 48 A C 2.154 179.516 177.584 -0.370 0.000 1.158 48 A CA 1.462 53.336 52.037 -0.271 0.000 0.661 48 A CB -0.982 17.858 19.000 -0.266 0.000 0.801 48 A HN 0.577 nan 8.150 nan 0.000 0.452 49 C N -1.862 117.100 119.300 -0.564 0.000 2.486 49 C HA 0.044 4.504 4.460 -0.000 0.000 0.279 49 C C 2.285 176.925 174.990 -0.583 0.000 1.302 49 C CA 0.518 59.191 59.018 -0.574 0.000 1.720 49 C CB -1.601 25.746 27.740 -0.655 0.000 2.030 49 C HN 0.686 nan 8.230 nan 0.000 0.490 50 F N 1.468 121.101 119.950 -0.529 0.000 2.365 50 F HA -0.007 4.519 4.527 -0.000 0.000 0.300 50 F C 2.399 178.022 175.800 -0.295 0.000 1.090 50 F CA 0.993 58.633 58.000 -0.599 0.000 1.408 50 F CB -0.404 38.261 39.000 -0.558 0.000 1.060 50 F HN 0.168 nan 8.300 nan 0.000 0.534 51 A N 0.002 122.771 122.820 -0.085 0.000 2.208 51 A HA 0.362 4.682 4.320 -0.000 0.000 0.209 51 A C 1.989 179.543 177.584 -0.050 0.000 1.161 51 A CA 0.742 52.744 52.037 -0.058 0.000 0.782 51 A CB -1.086 17.871 19.000 -0.071 0.000 0.816 51 A HN 0.520 nan 8.150 nan 0.000 0.477 52 G N -0.604 108.160 108.800 -0.060 0.000 2.221 52 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.265 52 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.265 52 G C 0.471 175.328 174.900 -0.073 0.000 1.041 52 G CA 0.910 45.983 45.100 -0.045 0.000 0.807 52 G HN 0.598 nan 8.290 nan 0.000 0.502 53 E N -1.143 118.991 120.200 -0.110 0.000 2.206 53 E HA 0.220 4.570 4.350 -0.000 0.000 0.195 53 E C 1.253 177.775 176.600 -0.130 0.000 0.935 53 E CA 0.557 56.892 56.400 -0.107 0.000 0.875 53 E CB 0.187 29.820 29.700 -0.111 0.000 0.841 53 E HN 0.543 nan 8.360 nan 0.000 0.477 54 Q N -0.721 118.957 119.800 -0.204 0.000 2.266 54 Q HA 0.541 4.881 4.340 -0.000 0.000 0.261 54 Q C -1.031 174.840 176.000 -0.215 0.000 0.985 54 Q CA -0.242 55.424 55.803 -0.228 0.000 0.873 54 Q CB 1.788 30.273 28.738 -0.421 0.000 1.306 54 Q HN 0.132 nan 8.270 nan 0.000 0.447 55 A N 2.634 125.360 122.820 -0.156 0.000 2.929 55 A HA 0.497 4.817 4.320 -0.000 0.000 0.279 55 A C 0.334 177.781 177.584 -0.228 0.000 1.418 55 A CA 0.272 52.203 52.037 -0.175 0.000 1.035 55 A CB -0.733 18.199 19.000 -0.114 0.000 1.047 55 A HN 0.630 nan 8.150 nan 0.000 0.609 56 G N -0.739 107.923 108.800 -0.230 0.000 2.434 56 G HA2 0.537 4.497 3.960 -0.000 0.000 0.330 56 G HA3 0.537 4.497 3.960 -0.000 0.000 0.330 56 G C -0.412 174.310 174.900 -0.297 0.000 1.155 56 G CA -0.475 44.532 45.100 -0.155 0.000 0.917 56 G HN 0.523 nan 8.290 nan 0.000 0.493 57 H N 0.096 119.038 119.070 -0.213 0.000 2.488 57 H HA 0.331 4.887 4.556 0.000 0.000 0.347 57 H C 0.143 175.447 175.328 -0.040 0.000 1.174 57 H CA -0.069 55.726 56.048 -0.422 0.000 1.307 57 H CB 1.734 30.756 29.762 -1.233 0.000 1.517 57 H HN 0.541 nan 8.280 nan 0.000 0.554 58 F N -1.499 118.500 119.950 0.081 0.000 2.699 58 F HA 0.338 4.865 4.527 -0.000 0.000 0.295 58 F C -0.341 175.791 175.800 0.554 0.000 1.052 58 F CA -0.664 57.519 58.000 0.305 0.000 1.239 58 F CB 0.742 39.853 39.000 0.186 0.000 1.018 58 F HN 0.357 nan 8.300 nan 0.000 0.627 59 Y N -0.090 120.231 120.300 0.035 0.000 2.465 59 Y HA 0.368 4.917 4.550 -0.000 0.000 0.323 59 Y C 0.698 176.614 175.900 0.027 0.000 1.191 59 Y CA -0.721 57.458 58.100 0.131 0.000 1.082 59 Y CB 1.924 40.492 38.460 0.179 0.000 1.334 59 Y HN -0.129 nan 8.280 nan 0.000 0.449 60 S N 3.035 118.516 115.700 -0.365 0.000 2.428 60 S HA -0.090 4.380 4.470 -0.000 0.000 0.230 60 S C 1.842 176.331 174.600 -0.186 0.000 1.014 60 S CA 1.238 59.322 58.200 -0.193 0.000 0.957 60 S CB -0.098 62.990 63.200 -0.185 0.000 0.784 60 S HN 0.718 nan 8.310 nan 0.000 0.499 61 R N 0.751 121.103 120.500 -0.246 0.000 2.081 61 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 61 R C 1.724 178.045 176.300 0.036 0.000 1.131 61 R CA 1.479 57.567 56.100 -0.019 0.000 0.960 61 R CB -0.259 30.141 30.300 0.165 0.000 0.856 61 R HN 0.334 nan 8.270 nan 0.000 0.436 62 I N -0.728 119.865 120.570 0.038 0.000 2.270 62 I HA -0.034 4.136 4.170 -0.000 0.000 0.239 62 I C 0.902 176.976 176.117 -0.071 0.000 1.080 62 I CA 0.947 62.240 61.300 -0.011 0.000 1.383 62 I CB 0.091 38.048 38.000 -0.072 0.000 1.097 62 I HN 0.150 nan 8.210 nan 0.000 0.420 63 S N 0.015 115.630 115.700 -0.140 0.000 2.537 63 S HA 0.464 4.934 4.470 -0.000 0.000 0.270 63 S C -1.271 173.303 174.600 -0.044 0.000 1.142 63 S CA -0.851 57.314 58.200 -0.058 0.000 0.870 63 S CB 1.544 64.724 63.200 -0.033 0.000 1.112 63 S HN 0.222 nan 8.310 nan 0.000 0.466 64 N N 2.358 121.008 118.700 -0.082 0.000 2.287 64 N HA 0.447 5.187 4.740 -0.000 0.000 0.289 64 N C -2.434 172.873 175.510 -0.337 0.000 1.066 64 N CA -2.043 50.864 53.050 -0.238 0.000 0.841 64 N CB 2.400 40.853 38.487 -0.057 0.000 1.599 64 N HN 0.369 nan 8.380 nan 0.000 0.476 65 P HA -0.040 nan 4.420 nan 0.000 0.218 65 P C 1.109 178.313 177.300 -0.161 0.000 1.149 65 P CA 1.359 64.193 63.100 -0.444 0.000 0.817 65 P CB 0.256 31.475 31.700 -0.802 0.000 0.785 66 T N 0.116 114.628 114.554 -0.071 0.000 2.777 66 T HA -0.064 4.285 4.350 -0.000 0.000 0.266 66 T C 1.764 176.451 174.700 -0.023 0.000 1.040 66 T CA 1.001 63.103 62.100 0.004 0.000 1.141 66 T CB -0.709 68.189 68.868 0.049 0.000 0.868 66 T HN -0.039 nan 8.240 nan 0.000 0.444 67 L N 1.565 122.770 121.223 -0.030 0.000 2.083 67 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 67 L C 2.092 178.957 176.870 -0.009 0.000 1.083 67 L CA 1.587 56.415 54.840 -0.020 0.000 0.752 67 L CB -0.884 41.162 42.059 -0.020 0.000 0.899 67 L HN 0.327 nan 8.230 nan 0.000 0.433 68 N N -0.971 117.725 118.700 -0.006 0.000 2.188 68 N HA -0.202 4.537 4.740 -0.000 0.000 0.184 68 N C 1.726 177.257 175.510 0.035 0.000 1.018 68 N CA 0.752 53.817 53.050 0.025 0.000 0.858 68 N CB -0.164 38.356 38.487 0.055 0.000 0.989 68 N HN 0.156 nan 8.380 nan 0.000 0.426 69 L N 1.167 122.408 121.223 0.031 0.000 2.056 69 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 69 L C 1.946 178.835 176.870 0.033 0.000 1.078 69 L CA 1.202 56.072 54.840 0.051 0.000 0.749 69 L CB -0.756 41.325 42.059 0.036 0.000 0.901 69 L HN 0.169 nan 8.230 nan 0.000 0.433 70 L N -0.161 121.062 121.223 0.000 0.000 2.012 70 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 70 L C 2.313 179.178 176.870 -0.008 0.000 1.073 70 L CA 2.012 56.843 54.840 -0.014 0.000 0.748 70 L CB -0.842 41.202 42.059 -0.024 0.000 0.891 70 L HN 0.418 nan 8.230 nan 0.000 0.431 71 E N -0.189 120.013 120.200 0.003 0.000 2.077 71 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 71 E C 2.212 178.819 176.600 0.012 0.000 0.989 71 E CA 1.272 57.675 56.400 0.006 0.000 0.800 71 E CB -0.416 29.293 29.700 0.015 0.000 0.746 71 E HN 0.686 nan 8.360 nan 0.000 0.452 72 A N 1.333 124.179 122.820 0.044 0.000 1.877 72 A HA -0.226 4.093 4.320 -0.000 0.000 0.216 72 A C 2.117 179.732 177.584 0.052 0.000 1.186 72 A CA 1.730 53.819 52.037 0.085 0.000 0.620 72 A CB -0.462 18.631 19.000 0.155 0.000 0.822 72 A HN 0.079 nan 8.150 nan 0.000 0.443 73 R N -1.525 119.010 120.500 0.059 0.000 2.073 73 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 73 R C 2.154 178.373 176.300 -0.135 0.000 1.134 73 R CA 1.726 57.816 56.100 -0.018 0.000 0.952 73 R CB -0.252 30.056 30.300 0.013 0.000 0.850 73 R HN 0.380 nan 8.270 nan 0.000 0.433 74 M N 0.046 119.591 119.600 -0.091 0.000 2.159 74 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 74 M C 2.316 178.559 176.300 -0.095 0.000 1.063 74 M CA 1.660 56.898 55.300 -0.104 0.000 1.110 74 M CB -0.984 31.563 32.600 -0.088 0.000 1.374 74 M HN 0.310 nan 8.290 nan 0.000 0.411 75 A N -0.821 121.952 122.820 -0.080 0.000 1.877 75 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 75 A C 2.458 179.967 177.584 -0.125 0.000 1.186 75 A CA 2.223 54.220 52.037 -0.067 0.000 0.620 75 A CB -1.042 17.937 19.000 -0.036 0.000 0.822 75 A HN 0.486 nan 8.150 nan 0.000 0.443 76 S N -0.872 114.674 115.700 -0.257 0.000 2.374 76 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 76 S C 1.841 176.290 174.600 -0.253 0.000 1.037 76 S CA 1.733 59.708 58.200 -0.375 0.000 1.024 76 S CB -0.370 62.328 63.200 -0.837 0.000 0.861 76 S HN 0.298 nan 8.310 nan 0.000 0.456 77 L N 1.634 122.712 121.223 -0.241 0.000 2.109 77 L HA 0.174 4.514 4.340 -0.000 0.000 0.207 77 L C 2.493 179.370 176.870 0.011 0.000 1.086 77 L CA 1.568 56.274 54.840 -0.223 0.000 0.760 77 L CB -0.966 40.935 42.059 -0.264 0.000 0.910 77 L HN 0.283 nan 8.230 nan 0.000 0.437 78 E N -0.573 119.633 120.200 0.011 0.000 2.427 78 E HA 0.041 4.391 4.350 -0.000 0.000 0.196 78 E C 1.504 178.125 176.600 0.035 0.000 1.028 78 E CA 0.784 57.222 56.400 0.064 0.000 0.864 78 E CB 0.048 29.794 29.700 0.077 0.000 0.813 78 E HN 0.487 nan 8.360 nan 0.000 0.514 79 G N 0.963 109.759 108.800 -0.006 0.000 2.159 79 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.256 79 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.256 79 G C 0.581 175.475 174.900 -0.009 0.000 0.977 79 G CA 0.230 45.324 45.100 -0.009 0.000 0.652 79 G HN 0.521 nan 8.290 nan 0.000 0.531 80 G N -1.146 107.647 108.800 -0.010 0.000 2.522 80 G HA2 0.597 4.557 3.960 -0.000 0.000 0.304 80 G HA3 0.597 4.557 3.960 -0.000 0.000 0.304 80 G C 0.503 175.400 174.900 -0.006 0.000 1.210 80 G CA 0.551 45.650 45.100 -0.002 0.000 0.960 80 G HN 0.272 nan 8.290 nan 0.000 0.497 81 E N -1.022 119.181 120.200 0.004 0.000 2.122 81 E HA 0.309 4.659 4.350 -0.000 0.000 0.190 81 E C 0.958 177.565 176.600 0.013 0.000 0.977 81 E CA 0.778 57.183 56.400 0.009 0.000 0.820 81 E CB 0.199 29.906 29.700 0.012 0.000 0.770 81 E HN 0.549 nan 8.360 nan 0.000 0.462 82 A N -0.369 122.458 122.820 0.013 0.000 2.572 82 A HA 0.690 5.010 4.320 -0.000 0.000 0.295 82 A C -0.510 177.084 177.584 0.017 0.000 1.072 82 A CA -0.211 51.836 52.037 0.017 0.000 0.691 82 A CB 1.923 20.934 19.000 0.019 0.000 1.291 82 A HN 0.165 nan 8.150 nan 0.000 0.404 83 G N -0.102 108.708 108.800 0.018 0.000 2.571 83 G HA2 0.617 4.577 3.960 -0.000 0.000 0.304 83 G HA3 0.617 4.577 3.960 -0.000 0.000 0.304 83 G C -1.563 173.350 174.900 0.022 0.000 1.314 83 G CA -0.471 44.640 45.100 0.018 0.000 0.975 83 G HN 0.817 nan 8.290 nan 0.000 0.485 84 L N 1.123 122.361 121.223 0.026 0.000 2.385 84 L HA 0.770 5.110 4.340 -0.000 0.000 0.273 84 L C -0.093 176.792 176.870 0.024 0.000 0.990 84 L CA -1.018 53.837 54.840 0.026 0.000 0.821 84 L CB 1.988 44.066 42.059 0.033 0.000 1.279 84 L HN 0.686 nan 8.230 nan 0.000 0.412 85 A N 5.178 128.009 122.820 0.017 0.000 2.317 85 A HA 0.833 5.153 4.320 -0.000 0.000 0.327 85 A C -1.165 176.430 177.584 0.018 0.000 1.178 85 A CA -0.388 51.658 52.037 0.014 0.000 0.817 85 A CB 1.192 20.194 19.000 0.005 0.000 1.189 85 A HN 0.559 nan 8.150 nan 0.000 0.489 86 L N 0.664 121.900 121.223 0.021 0.000 2.322 86 L HA 0.686 5.026 4.340 -0.000 0.000 0.252 86 L C 1.382 178.265 176.870 0.022 0.000 1.055 86 L CA -0.103 54.750 54.840 0.022 0.000 0.849 86 L CB 1.253 43.328 42.059 0.026 0.000 1.446 86 L HN 0.699 nan 8.230 nan 0.000 0.416 87 A N -0.297 122.536 122.820 0.023 0.000 2.121 87 A HA 0.289 4.609 4.320 -0.000 0.000 0.218 87 A C 0.708 178.308 177.584 0.027 0.000 1.154 87 A CA 1.408 53.460 52.037 0.024 0.000 0.679 87 A CB -0.540 18.474 19.000 0.025 0.000 0.795 87 A HN 0.771 nan 8.150 nan 0.000 0.458 88 S N -4.886 110.829 115.700 0.025 0.000 2.611 88 S HA 0.508 4.978 4.470 -0.000 0.000 0.268 88 S C 1.004 175.614 174.600 0.018 0.000 1.156 88 S CA 0.047 58.262 58.200 0.025 0.000 0.817 88 S CB 0.668 63.886 63.200 0.029 0.000 1.122 88 S HN 0.790 nan 8.310 nan 0.000 0.466 89 G N 0.994 109.800 108.800 0.011 0.000 2.529 89 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 89 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 89 G C 1.201 176.089 174.900 -0.021 0.000 1.177 89 G CA 1.463 46.558 45.100 -0.008 0.000 0.773 89 G HN 0.581 nan 8.290 nan 0.000 0.573 90 M N 1.103 120.693 119.600 -0.017 0.000 2.213 90 M HA 0.007 4.487 4.480 -0.000 0.000 0.263 90 M C 2.802 179.046 176.300 -0.092 0.000 1.062 90 M CA 1.164 56.437 55.300 -0.045 0.000 1.105 90 M CB -1.584 31.017 32.600 0.001 0.000 1.385 90 M HN 0.294 nan 8.290 nan 0.000 0.417 91 G N -0.233 108.544 108.800 -0.039 0.000 2.422 91 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.218 91 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.218 91 G C 1.677 176.562 174.900 -0.024 0.000 1.140 91 G CA 1.049 46.133 45.100 -0.026 0.000 0.775 91 G HN 0.530 nan 8.290 nan 0.000 0.545 92 A N 0.798 123.611 122.820 -0.012 0.000 1.873 92 A HA 0.092 4.412 4.320 -0.000 0.000 0.215 92 A C 2.383 179.959 177.584 -0.012 0.000 1.186 92 A CA 1.234 53.275 52.037 0.007 0.000 0.616 92 A CB -0.353 18.666 19.000 0.032 0.000 0.823 92 A HN 0.339 nan 8.150 nan 0.000 0.442 93 I N 0.289 120.833 120.570 -0.044 0.000 2.179 93 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 93 I C 2.936 178.916 176.117 -0.229 0.000 1.088 93 I CA 1.891 63.148 61.300 -0.072 0.000 1.357 93 I CB -0.542 37.423 38.000 -0.059 0.000 1.051 93 I HN 0.560 nan 8.210 nan 0.000 0.409 94 T N -2.199 112.099 114.554 -0.428 0.000 2.708 94 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 94 T C 2.025 176.637 174.700 -0.148 0.000 1.037 94 T CA 1.631 63.320 62.100 -0.684 0.000 1.146 94 T CB -0.660 67.746 68.868 -0.769 0.000 0.865 94 T HN 0.199 nan 8.240 nan 0.000 0.435 95 S N 1.220 116.928 115.700 0.013 0.000 2.370 95 S HA -0.115 4.355 4.470 -0.000 0.000 0.226 95 S C 2.309 176.977 174.600 0.113 0.000 1.033 95 S CA 1.713 59.989 58.200 0.126 0.000 1.011 95 S CB -0.969 62.277 63.200 0.077 0.000 0.852 95 S HN 0.688 nan 8.310 nan 0.000 0.457 96 T N 2.846 117.432 114.554 0.054 0.000 2.668 96 T HA 0.070 4.420 4.350 -0.000 0.000 0.262 96 T C 1.806 176.550 174.700 0.073 0.000 1.045 96 T CA 1.003 63.141 62.100 0.063 0.000 1.152 96 T CB -0.469 68.431 68.868 0.054 0.000 0.864 96 T HN 0.230 nan 8.240 nan 0.000 0.419 97 L N -0.921 120.320 121.223 0.032 0.000 2.046 97 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 97 L C 2.509 179.428 176.870 0.082 0.000 1.077 97 L CA 1.515 56.365 54.840 0.017 0.000 0.747 97 L CB -0.614 41.432 42.059 -0.020 0.000 0.896 97 L HN 0.422 nan 8.230 nan 0.000 0.432 98 W N 0.208 121.574 121.300 0.108 0.000 2.342 98 W HA -0.217 4.443 4.660 -0.000 0.000 0.297 98 W C 2.650 179.184 176.519 0.024 0.000 1.213 98 W CA 1.048 58.433 57.345 0.066 0.000 1.251 98 W CB -0.369 29.114 29.460 0.038 0.000 1.136 98 W HN 0.071 nan 8.180 nan 0.000 0.526 99 T N 0.655 115.364 114.554 0.259 0.000 2.777 99 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 99 T C 1.674 176.443 174.700 0.115 0.000 1.040 99 T CA 1.086 63.278 62.100 0.153 0.000 1.141 99 T CB -0.349 68.587 68.868 0.112 0.000 0.868 99 T HN 0.080 nan 8.240 nan 0.000 0.444 100 L N -0.244 121.040 121.223 0.102 0.000 2.416 100 L HA 0.325 4.665 4.340 -0.000 0.000 0.216 100 L C 0.308 177.214 176.870 0.060 0.000 1.098 100 L CA 0.328 55.209 54.840 0.069 0.000 0.840 100 L CB -0.001 42.090 42.059 0.054 0.000 0.981 100 L HN 0.144 nan 8.230 nan 0.000 0.462 101 L N -0.281 120.985 121.223 0.073 0.000 2.342 101 L HA 0.564 4.904 4.340 -0.000 0.000 0.271 101 L C -0.280 176.642 176.870 0.087 0.000 1.008 101 L CA -0.680 54.192 54.840 0.053 0.000 0.818 101 L CB 1.692 43.755 42.059 0.006 0.000 1.296 101 L HN -0.058 nan 8.230 nan 0.000 0.427 102 R N 0.950 121.489 120.500 0.065 0.000 2.799 102 R HA 0.498 4.838 4.340 -0.000 0.000 0.270 102 R C -2.725 173.611 176.300 0.060 0.000 1.010 102 R CA -2.402 53.742 56.100 0.074 0.000 0.916 102 R CB 1.636 31.970 30.300 0.056 0.000 1.228 102 R HN 0.208 nan 8.270 nan 0.000 0.469 103 P HA 0.083 nan 4.420 nan 0.000 0.265 103 P C 0.643 177.962 177.300 0.032 0.000 1.193 103 P CA 1.120 64.256 63.100 0.060 0.000 0.765 103 P CB 0.440 32.184 31.700 0.073 0.000 0.823 104 G N 1.935 110.745 108.800 0.016 0.000 2.258 104 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.233 104 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.233 104 G C 0.061 174.959 174.900 -0.004 0.000 1.006 104 G CA -0.281 44.822 45.100 0.005 0.000 0.620 104 G HN 0.511 nan 8.290 nan 0.000 0.511 105 D N 1.359 121.758 120.400 -0.002 0.000 2.382 105 D HA 0.450 5.090 4.640 -0.000 0.000 0.240 105 D C 0.355 176.634 176.300 -0.035 0.000 1.146 105 D CA 0.412 54.405 54.000 -0.012 0.000 0.897 105 D CB 0.891 41.689 40.800 -0.004 0.000 1.197 105 D HN 0.451 nan 8.370 nan 0.000 0.432 106 E N 0.358 120.533 120.200 -0.041 0.000 2.183 106 E HA 0.412 4.762 4.350 -0.000 0.000 0.271 106 E C -1.289 175.267 176.600 -0.073 0.000 0.919 106 E CA -0.815 55.545 56.400 -0.066 0.000 0.781 106 E CB 2.495 32.160 29.700 -0.060 0.000 1.140 106 E HN 0.137 nan 8.360 nan 0.000 0.402 107 V N 6.043 125.891 119.914 -0.111 0.000 2.417 107 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 107 V C -0.840 175.179 176.094 -0.125 0.000 1.024 107 V CA -0.580 61.656 62.300 -0.105 0.000 0.861 107 V CB 1.122 32.867 31.823 -0.131 0.000 0.985 107 V HN 0.592 nan 8.190 nan 0.000 0.436 108 L N 7.366 128.547 121.223 -0.069 0.000 2.292 108 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 108 L C -0.456 176.405 176.870 -0.015 0.000 1.065 108 L CA -0.257 54.543 54.840 -0.066 0.000 0.806 108 L CB 1.268 43.309 42.059 -0.030 0.000 1.175 108 L HN 0.503 nan 8.230 nan 0.000 0.431 109 L N 2.089 123.265 121.223 -0.078 0.000 2.354 109 L HA 0.592 4.932 4.340 -0.000 0.000 0.269 109 L C 0.705 177.663 176.870 0.146 0.000 1.005 109 L CA -0.791 54.059 54.840 0.016 0.000 0.819 109 L CB 1.808 43.705 42.059 -0.270 0.000 1.311 109 L HN 0.608 nan 8.230 nan 0.000 0.423 110 G N 0.365 109.327 108.800 0.269 0.000 2.484 110 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.235 110 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.235 110 G C 0.436 175.533 174.900 0.328 0.000 1.282 110 G CA -0.099 45.145 45.100 0.239 0.000 0.857 110 G HN 0.903 nan 8.290 nan 0.000 0.571 111 N N -0.967 117.866 118.700 0.220 0.000 2.205 111 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 111 N C 1.172 176.707 175.510 0.042 0.000 1.015 111 N CA 1.433 54.570 53.050 0.146 0.000 0.862 111 N CB 0.115 38.639 38.487 0.062 0.000 0.986 111 N HN 0.661 nan 8.380 nan 0.000 0.429 112 T N -1.629 112.987 114.554 0.104 0.000 2.887 112 T HA 0.674 5.024 4.350 -0.000 0.000 0.288 112 T C -0.672 174.142 174.700 0.190 0.000 1.021 112 T CA -0.888 61.255 62.100 0.071 0.000 1.000 112 T CB 2.096 70.970 68.868 0.011 0.000 1.034 112 T HN -0.126 nan 8.240 nan 0.000 0.467 113 L N 1.560 122.920 121.223 0.227 0.000 2.415 113 L HA 0.474 4.814 4.340 -0.000 0.000 0.256 113 L C -0.906 176.143 176.870 0.299 0.000 1.010 113 L CA -1.615 53.422 54.840 0.328 0.000 0.826 113 L CB 2.338 44.676 42.059 0.466 0.000 1.405 113 L HN 0.840 nan 8.230 nan 0.000 0.410 114 Y N 0.724 121.148 120.300 0.208 0.000 2.810 114 Y HA 0.003 4.553 4.550 -0.000 0.000 0.332 114 Y C 1.279 177.334 175.900 0.258 0.000 1.243 114 Y CA 0.918 59.138 58.100 0.201 0.000 1.537 114 Y CB 1.389 39.956 38.460 0.179 0.000 1.265 114 Y HN 0.730 nan 8.280 nan 0.000 0.572 115 G N 3.459 112.074 108.800 -0.309 0.000 2.505 115 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 115 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 115 G C 1.410 176.350 174.900 0.067 0.000 1.145 115 G CA 1.219 46.271 45.100 -0.080 0.000 0.761 115 G HN 0.801 nan 8.290 nan 0.000 0.571 116 C N 0.258 119.514 119.300 -0.074 0.000 2.467 116 C HA 0.086 4.546 4.460 -0.000 0.000 0.279 116 C C 3.196 178.411 174.990 0.375 0.000 1.347 116 C CA 1.239 60.400 59.018 0.238 0.000 1.748 116 C CB -0.847 27.094 27.740 0.336 0.000 1.977 116 C HN 0.463 nan 8.230 nan 0.000 0.501 117 T N 0.949 115.787 114.554 0.474 0.000 2.674 117 T HA -0.213 4.137 4.350 -0.000 0.000 0.265 117 T C 1.532 176.427 174.700 0.324 0.000 1.039 117 T CA 1.659 63.985 62.100 0.376 0.000 1.150 117 T CB -0.555 68.543 68.868 0.384 0.000 0.864 117 T HN 0.529 nan 8.240 nan 0.000 0.427 118 F N 1.904 121.994 119.950 0.233 0.000 2.192 118 F HA -0.152 4.375 4.527 -0.000 0.000 0.301 118 F C 2.370 178.332 175.800 0.270 0.000 1.079 118 F CA 1.122 59.271 58.000 0.247 0.000 1.303 118 F CB -0.319 38.812 39.000 0.219 0.000 1.024 118 F HN 0.154 nan 8.300 nan 0.000 0.494 119 A N -0.275 122.839 122.820 0.490 0.000 1.897 119 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 119 A C 2.015 179.797 177.584 0.329 0.000 1.181 119 A CA 1.214 53.536 52.037 0.476 0.000 0.620 119 A CB -1.410 17.837 19.000 0.412 0.000 0.821 119 A HN 0.490 nan 8.150 nan 0.000 0.443 120 F N 0.805 120.826 119.950 0.118 0.000 2.126 120 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 120 F C 1.797 177.528 175.800 -0.115 0.000 1.096 120 F CA 1.594 59.596 58.000 0.002 0.000 1.255 120 F CB -0.519 38.435 39.000 -0.076 0.000 0.997 120 F HN 0.139 nan 8.300 nan 0.000 0.479 121 L N -0.721 120.240 121.223 -0.437 0.000 1.988 121 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 121 L C 2.786 179.294 176.870 -0.604 0.000 1.071 121 L CA 1.495 55.925 54.840 -0.683 0.000 0.744 121 L CB -1.050 40.651 42.059 -0.596 0.000 0.893 121 L HN 0.150 nan 8.230 nan 0.000 0.433 122 H N -1.176 117.593 119.070 -0.503 0.000 2.428 122 H HA -0.030 4.526 4.556 -0.000 0.000 0.296 122 H C 1.620 176.657 175.328 -0.485 0.000 1.062 122 H CA 1.242 56.964 56.048 -0.543 0.000 1.350 122 H CB 0.238 29.559 29.762 -0.735 0.000 1.403 122 H HN 0.459 nan 8.280 nan 0.000 0.533 123 H N -1.249 117.851 119.070 0.051 0.000 2.705 123 H HA 0.206 4.762 4.556 0.000 0.000 0.269 123 H C 1.626 177.009 175.328 0.093 0.000 0.998 123 H CA 0.557 56.654 56.048 0.083 0.000 1.193 123 H CB 0.950 30.793 29.762 0.133 0.000 1.485 123 H HN 0.304 nan 8.280 nan 0.000 0.521 124 G N 0.745 109.599 108.800 0.092 0.000 2.727 124 G HA2 0.049 4.009 3.960 -0.000 0.000 0.212 124 G HA3 0.049 4.009 3.960 -0.000 0.000 0.212 124 G C 1.263 176.218 174.900 0.091 0.000 2.076 124 G CA -0.088 45.108 45.100 0.160 0.000 0.744 124 G HN 0.209 nan 8.290 nan 0.000 0.775 125 I N 1.353 121.599 120.570 -0.540 0.000 2.361 125 I HA -0.012 4.158 4.170 -0.000 0.000 0.251 125 I C 2.423 178.440 176.117 -0.167 0.000 1.133 125 I CA 1.625 62.640 61.300 -0.475 0.000 1.413 125 I CB -0.095 37.148 38.000 -1.263 0.000 1.073 125 I HN 0.295 nan 8.210 nan 0.000 0.424 126 G N -0.289 108.330 108.800 -0.302 0.000 2.598 126 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 126 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 126 G C 1.306 176.141 174.900 -0.109 0.000 1.131 126 G CA 0.233 45.191 45.100 -0.237 0.000 0.785 126 G HN 0.502 nan 8.290 nan 0.000 0.539 127 E N -0.668 119.508 120.200 -0.040 0.000 2.474 127 E HA 0.142 4.492 4.350 -0.000 0.000 0.195 127 E C 0.195 176.690 176.600 -0.175 0.000 1.039 127 E CA -0.259 56.085 56.400 -0.094 0.000 0.881 127 E CB 0.136 29.764 29.700 -0.120 0.000 0.970 127 E HN 0.488 nan 8.360 nan 0.000 0.486 128 F N 0.391 120.356 119.950 0.024 0.000 2.730 128 F HA 0.279 4.806 4.527 -0.000 0.000 0.295 128 F C 1.272 177.091 175.800 0.031 0.000 1.143 128 F CA -0.033 58.006 58.000 0.065 0.000 1.367 128 F CB 1.032 40.132 39.000 0.166 0.000 0.970 128 F HN 0.007 nan 8.300 nan 0.000 0.514 129 G N 0.442 109.299 108.800 0.095 0.000 2.137 129 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.237 129 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.237 129 G C -0.246 174.668 174.900 0.025 0.000 1.002 129 G CA -0.038 45.089 45.100 0.046 0.000 0.702 129 G HN 0.168 nan 8.290 nan 0.000 0.515 130 V N 0.667 120.580 119.914 -0.001 0.000 2.472 130 V HA 0.465 4.585 4.120 -0.000 0.000 0.290 130 V C 0.680 176.711 176.094 -0.106 0.000 1.037 130 V CA -0.608 61.661 62.300 -0.053 0.000 0.908 130 V CB 1.683 33.452 31.823 -0.091 0.000 0.985 130 V HN 0.321 nan 8.190 nan 0.000 0.454 131 K N 4.909 125.247 120.400 -0.103 0.000 2.143 131 K HA 0.704 5.024 4.320 -0.000 0.000 0.272 131 K C -1.166 175.327 176.600 -0.178 0.000 1.001 131 K CA -0.428 55.787 56.287 -0.121 0.000 0.915 131 K CB 1.238 33.690 32.500 -0.081 0.000 1.047 131 K HN 0.452 nan 8.250 nan 0.000 0.458 132 L N 2.625 123.719 121.223 -0.215 0.000 2.365 132 L HA 0.572 4.912 4.340 -0.000 0.000 0.273 132 L C -0.242 176.490 176.870 -0.229 0.000 1.000 132 L CA -0.866 53.791 54.840 -0.305 0.000 0.819 132 L CB 1.743 43.505 42.059 -0.495 0.000 1.284 132 L HN 0.436 nan 8.230 nan 0.000 0.418 133 R N 0.550 120.902 120.500 -0.247 0.000 2.621 133 R HA 0.484 4.823 4.340 -0.000 0.000 0.284 133 R C -1.335 174.819 176.300 -0.244 0.000 0.998 133 R CA -1.113 54.891 56.100 -0.160 0.000 0.895 133 R CB 2.379 32.629 30.300 -0.082 0.000 1.195 133 R HN 0.593 nan 8.270 nan 0.000 0.450 134 H N 0.445 119.509 119.070 -0.010 0.000 2.502 134 H HA 0.434 4.990 4.556 -0.000 0.000 0.327 134 H C -0.217 175.114 175.328 0.005 0.000 1.099 134 H CA -0.190 55.866 56.048 0.013 0.000 1.323 134 H CB 1.399 31.182 29.762 0.035 0.000 1.450 134 H HN 0.117 nan 8.280 nan 0.000 0.502 135 V N 1.293 121.273 119.914 0.110 0.000 3.102 135 V HA 0.102 4.222 4.120 -0.000 0.000 0.312 135 V C -0.335 175.792 176.094 0.055 0.000 1.135 135 V CA -1.091 61.242 62.300 0.056 0.000 1.022 135 V CB 2.263 34.089 31.823 0.005 0.000 1.056 135 V HN 0.740 nan 8.190 nan 0.000 0.436 136 D N 2.389 122.810 120.400 0.036 0.000 2.374 136 D HA 0.174 4.814 4.640 -0.000 0.000 0.240 136 D C 1.024 177.308 176.300 -0.026 0.000 1.229 136 D CA -0.226 53.804 54.000 0.050 0.000 0.895 136 D CB 0.971 41.813 40.800 0.069 0.000 1.046 136 D HN 0.364 nan 8.370 nan 0.000 0.498 137 M N 2.851 122.382 119.600 -0.115 0.000 2.539 137 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 137 M C 1.668 177.798 176.300 -0.283 0.000 1.069 137 M CA 0.509 55.642 55.300 -0.279 0.000 1.081 137 M CB -0.961 31.293 32.600 -0.576 0.000 1.412 137 M HN 0.497 nan 8.290 nan 0.000 0.482 138 A N -0.646 122.044 122.820 -0.216 0.000 2.123 138 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 138 A C 0.880 178.424 177.584 -0.068 0.000 1.152 138 A CA 0.507 52.447 52.037 -0.162 0.000 0.728 138 A CB -0.283 18.640 19.000 -0.128 0.000 0.814 138 A HN 0.308 nan 8.150 nan 0.000 0.464 139 D N 0.535 120.909 120.400 -0.043 0.000 2.522 139 D HA 0.337 4.977 4.640 -0.000 0.000 0.218 139 D C 1.024 177.299 176.300 -0.042 0.000 1.149 139 D CA -0.196 53.786 54.000 -0.029 0.000 0.981 139 D CB 0.032 40.826 40.800 -0.010 0.000 1.041 139 D HN 0.295 nan 8.370 nan 0.000 0.518 140 L N 1.752 122.949 121.223 -0.045 0.000 2.187 140 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 140 L C 2.372 179.230 176.870 -0.020 0.000 1.100 140 L CA 0.926 55.743 54.840 -0.038 0.000 0.765 140 L CB -0.212 41.827 42.059 -0.032 0.000 0.904 140 L HN 0.374 nan 8.230 nan 0.000 0.437 141 Q N -0.012 119.779 119.800 -0.015 0.000 2.050 141 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 141 Q C 2.479 178.472 176.000 -0.011 0.000 0.980 141 Q CA 1.758 57.557 55.803 -0.007 0.000 0.840 141 Q CB -0.240 28.494 28.738 -0.006 0.000 0.898 141 Q HN 0.587 nan 8.270 nan 0.000 0.424 142 A N 0.716 123.527 122.820 -0.016 0.000 2.014 142 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 142 A C 2.010 179.577 177.584 -0.027 0.000 1.163 142 A CA 0.759 52.785 52.037 -0.017 0.000 0.652 142 A CB -0.385 18.608 19.000 -0.012 0.000 0.808 142 A HN 0.317 nan 8.150 nan 0.000 0.449 143 L N 0.094 121.295 121.223 -0.036 0.000 2.027 143 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 143 L C 2.240 179.073 176.870 -0.062 0.000 1.074 143 L CA 2.753 57.563 54.840 -0.050 0.000 0.745 143 L CB -0.656 41.369 42.059 -0.057 0.000 0.898 143 L HN 0.449 nan 8.230 nan 0.000 0.433 144 E N 0.242 120.421 120.200 -0.035 0.000 2.097 144 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 144 E C 2.029 178.597 176.600 -0.054 0.000 1.000 144 E CA 1.840 58.229 56.400 -0.019 0.000 0.804 144 E CB -0.474 29.249 29.700 0.038 0.000 0.740 144 E HN 0.554 nan 8.360 nan 0.000 0.454 145 A N 0.214 123.013 122.820 -0.035 0.000 2.015 145 A HA 0.122 4.442 4.320 -0.000 0.000 0.219 145 A C 2.296 179.848 177.584 -0.053 0.000 1.163 145 A CA 1.584 53.602 52.037 -0.031 0.000 0.646 145 A CB -0.607 18.383 19.000 -0.016 0.000 0.806 145 A HN 0.383 nan 8.150 nan 0.000 0.448 146 A N -1.177 121.601 122.820 -0.069 0.000 2.123 146 A HA 0.303 4.622 4.320 -0.000 0.000 0.214 146 A C 1.043 178.559 177.584 -0.112 0.000 1.152 146 A CA 0.126 52.119 52.037 -0.073 0.000 0.728 146 A CB -0.278 18.688 19.000 -0.057 0.000 0.814 146 A HN 0.388 nan 8.150 nan 0.000 0.464 147 M N 1.834 121.318 119.600 -0.193 0.000 2.246 147 M HA 0.148 4.628 4.480 -0.000 0.000 0.350 147 M C 0.761 176.935 176.300 -0.210 0.000 1.406 147 M CA 0.457 55.580 55.300 -0.294 0.000 1.089 147 M CB -0.096 32.066 32.600 -0.730 0.000 1.782 147 M HN 0.486 nan 8.290 nan 0.000 0.457 148 T N 1.086 115.563 114.554 -0.127 0.000 2.889 148 T HA 0.672 5.022 4.350 -0.000 0.000 0.278 148 T C -2.162 172.525 174.700 -0.022 0.000 0.995 148 T CA -1.387 60.678 62.100 -0.058 0.000 0.966 148 T CB 1.592 70.438 68.868 -0.037 0.000 1.237 148 T HN 0.406 nan 8.240 nan 0.000 0.591 149 P HA 0.309 nan 4.420 nan 0.000 0.239 149 P C 1.282 178.592 177.300 0.017 0.000 1.188 149 P CA 0.244 63.365 63.100 0.035 0.000 0.794 149 P CB -0.236 31.489 31.700 0.042 0.000 0.937 150 A N -0.382 122.440 122.820 0.003 0.000 2.121 150 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 150 A C 1.132 178.710 177.584 -0.011 0.000 1.154 150 A CA 0.984 53.019 52.037 -0.004 0.000 0.679 150 A CB -1.690 17.303 19.000 -0.011 0.000 0.795 150 A HN 0.135 nan 8.150 nan 0.000 0.458 151 T N 0.394 114.938 114.554 -0.017 0.000 2.754 151 T HA 0.181 4.531 4.350 -0.000 0.000 0.282 151 T C 1.160 175.859 174.700 -0.002 0.000 0.923 151 T CA 0.272 62.358 62.100 -0.024 0.000 1.164 151 T CB 0.634 69.474 68.868 -0.047 0.000 0.873 151 T HN 0.383 nan 8.240 nan 0.000 0.537 152 R N 3.122 123.620 120.500 -0.003 0.000 2.175 152 R HA 0.287 4.627 4.340 -0.000 0.000 0.202 152 R C -0.070 176.241 176.300 0.017 0.000 1.018 152 R CA 0.579 56.685 56.100 0.010 0.000 1.029 152 R CB 0.520 30.825 30.300 0.007 0.000 0.959 152 R HN 0.490 nan 8.270 nan 0.000 0.480 153 V N 1.093 121.014 119.914 0.012 0.000 2.808 153 V HA 0.424 4.544 4.120 -0.000 0.000 0.308 153 V C -0.825 175.296 176.094 0.045 0.000 1.099 153 V CA -0.879 61.440 62.300 0.031 0.000 0.920 153 V CB 2.464 34.306 31.823 0.031 0.000 1.014 153 V HN -0.016 nan 8.190 nan 0.000 0.425 154 I N 4.298 124.916 120.570 0.080 0.000 2.378 154 I HA 0.486 4.656 4.170 -0.000 0.000 0.291 154 I C -1.357 174.863 176.117 0.173 0.000 0.992 154 I CA -0.660 60.719 61.300 0.132 0.000 1.154 154 I CB 1.550 39.639 38.000 0.148 0.000 1.315 154 I HN 0.677 nan 8.210 nan 0.000 0.448 155 Y N 8.735 129.082 120.300 0.078 0.000 2.361 155 Y HA 0.686 5.236 4.550 -0.000 0.000 0.337 155 Y C -1.278 174.705 175.900 0.139 0.000 0.965 155 Y CA -0.907 57.192 58.100 -0.003 0.000 1.091 155 Y CB 1.328 39.770 38.460 -0.031 0.000 1.182 155 Y HN 0.477 nan 8.280 nan 0.000 0.450 156 F N 1.409 121.083 119.950 -0.459 0.000 2.741 156 F HA 0.692 5.218 4.527 -0.000 0.000 0.313 156 F C -1.655 173.906 175.800 -0.399 0.000 1.153 156 F CA -1.419 56.419 58.000 -0.269 0.000 0.931 156 F CB 1.232 40.164 39.000 -0.113 0.000 1.335 156 F HN 0.326 nan 8.300 nan 0.000 0.460 157 E N 0.429 120.640 120.200 0.017 0.000 2.204 157 E HA 0.604 4.954 4.350 -0.000 0.000 0.276 157 E C -1.286 175.382 176.600 0.113 0.000 0.974 157 E CA -1.013 55.347 56.400 -0.067 0.000 0.815 157 E CB 1.915 31.569 29.700 -0.077 0.000 1.119 157 E HN 0.657 nan 8.360 nan 0.000 0.393 158 S N 2.703 118.424 115.700 0.035 0.000 2.689 158 S HA 0.407 4.877 4.470 -0.000 0.000 0.274 158 S C -2.774 171.842 174.600 0.026 0.000 1.176 158 S CA -1.590 56.654 58.200 0.073 0.000 1.014 158 S CB 0.714 64.025 63.200 0.185 0.000 1.071 158 S HN 0.174 nan 8.310 nan 0.000 0.478 159 P HA 0.388 nan 4.420 nan 0.000 0.272 159 P C -1.032 176.235 177.300 -0.056 0.000 1.230 159 P CA -0.327 62.808 63.100 0.059 0.000 0.788 159 P CB 0.525 32.322 31.700 0.161 0.000 0.949 160 A N 1.583 124.410 122.820 0.011 0.000 2.295 160 A HA 0.269 4.589 4.320 -0.000 0.000 0.318 160 A C 1.506 179.092 177.584 0.004 0.000 1.134 160 A CA -0.351 51.677 52.037 -0.016 0.000 0.827 160 A CB -0.041 19.005 19.000 0.077 0.000 1.136 160 A HN 0.580 nan 8.150 nan 0.000 0.493 161 N N 1.392 120.087 118.700 -0.007 0.000 2.157 161 N HA -0.200 4.540 4.740 -0.000 0.000 0.198 161 N C -0.738 174.869 175.510 0.161 0.000 0.987 161 N CA 3.080 56.193 53.050 0.105 0.000 0.899 161 N CB -0.818 37.767 38.487 0.163 0.000 1.077 161 N HN 0.521 nan 8.380 nan 0.000 0.586 162 P HA 0.067 nan 4.420 nan 0.000 0.207 162 P C 0.053 177.407 177.300 0.089 0.000 1.212 162 P CA 1.448 64.590 63.100 0.069 0.000 0.914 162 P CB -0.317 31.379 31.700 -0.007 0.000 0.750 163 N N -0.568 118.137 118.700 0.010 0.000 2.313 163 N HA 0.175 4.915 4.740 -0.000 0.000 0.207 163 N C 0.000 175.506 175.510 -0.007 0.000 1.141 163 N CA 0.039 53.023 53.050 -0.109 0.000 0.830 163 N CB -0.333 37.878 38.487 -0.460 0.000 1.008 163 N HN -0.076 nan 8.380 nan 0.000 0.481 164 M N -0.574 119.125 119.600 0.165 0.000 2.818 164 M HA -0.237 4.243 4.480 -0.000 0.000 0.204 164 M C -0.377 176.116 176.300 0.322 0.000 0.552 164 M CA 0.680 56.148 55.300 0.279 0.000 0.687 164 M CB -2.800 30.031 32.600 0.384 0.000 2.512 164 M HN 0.489 nan 8.290 nan 0.000 0.563 165 H N 0.907 120.018 119.070 0.068 0.000 2.929 165 H HA 0.308 4.864 4.556 -0.000 0.000 0.317 165 H C 0.199 175.557 175.328 0.050 0.000 1.031 165 H CA -0.051 56.005 56.048 0.013 0.000 1.466 165 H CB 0.643 30.373 29.762 -0.053 0.000 1.482 165 H HN 0.185 nan 8.280 nan 0.000 0.561 166 M N 2.893 122.401 119.600 -0.154 0.000 2.359 166 M HA 0.367 4.846 4.480 -0.000 0.000 0.322 166 M C 0.100 176.141 176.300 -0.432 0.000 1.166 166 M CA -0.616 54.587 55.300 -0.162 0.000 1.067 166 M CB 1.294 33.883 32.600 -0.018 0.000 1.523 166 M HN 0.626 nan 8.290 nan 0.000 0.467 167 A N 0.923 123.563 122.820 -0.301 0.000 2.355 167 A HA 0.484 4.804 4.320 -0.000 0.000 0.324 167 A C -0.728 176.721 177.584 -0.224 0.000 1.117 167 A CA -0.640 51.160 52.037 -0.397 0.000 0.785 167 A CB 0.830 19.379 19.000 -0.752 0.000 1.254 167 A HN 0.732 nan 8.150 nan 0.000 0.453 168 D N 2.293 122.573 120.400 -0.201 0.000 2.383 168 D HA 0.197 4.837 4.640 -0.000 0.000 0.245 168 D C 0.921 177.181 176.300 -0.067 0.000 1.263 168 D CA -0.067 53.871 54.000 -0.103 0.000 0.936 168 D CB 0.082 40.833 40.800 -0.082 0.000 1.053 168 D HN 0.411 nan 8.370 nan 0.000 0.507 169 I N 2.743 123.317 120.570 0.006 0.000 2.286 169 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 169 I C 2.292 178.448 176.117 0.064 0.000 1.115 169 I CA 1.012 62.375 61.300 0.105 0.000 1.392 169 I CB 0.002 38.084 38.000 0.138 0.000 1.065 169 I HN 0.416 nan 8.210 nan 0.000 0.418 170 A N 0.653 123.488 122.820 0.025 0.000 1.930 170 A HA 0.008 4.328 4.320 -0.000 0.000 0.215 170 A C 2.419 180.009 177.584 0.011 0.000 1.176 170 A CA 1.431 53.479 52.037 0.018 0.000 0.632 170 A CB -1.187 17.817 19.000 0.006 0.000 0.819 170 A HN 0.430 nan 8.150 nan 0.000 0.445 171 G N -0.565 108.231 108.800 -0.006 0.000 2.422 171 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.218 171 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.218 171 G C 1.439 176.333 174.900 -0.009 0.000 1.140 171 G CA 1.178 46.270 45.100 -0.012 0.000 0.775 171 G HN 0.285 nan 8.290 nan 0.000 0.545 172 V N 1.407 121.311 119.914 -0.017 0.000 2.358 172 V HA -0.079 4.041 4.120 -0.000 0.000 0.246 172 V C 3.294 179.419 176.094 0.051 0.000 1.047 172 V CA 1.846 64.144 62.300 -0.002 0.000 1.035 172 V CB -0.686 31.128 31.823 -0.015 0.000 0.658 172 V HN 0.452 nan 8.190 nan 0.000 0.452 173 A N -0.355 122.502 122.820 0.060 0.000 1.908 173 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 173 A C 2.351 179.961 177.584 0.044 0.000 1.181 173 A CA 2.216 54.288 52.037 0.057 0.000 0.627 173 A CB -0.517 18.510 19.000 0.045 0.000 0.818 173 A HN 0.484 nan 8.150 nan 0.000 0.445 174 K N -0.537 119.882 120.400 0.032 0.000 2.063 174 K HA -0.124 4.195 4.320 -0.000 0.000 0.208 174 K C 1.818 178.443 176.600 0.042 0.000 1.048 174 K CA 1.744 58.047 56.287 0.026 0.000 0.928 174 K CB -0.295 32.214 32.500 0.015 0.000 0.713 174 K HN 0.537 nan 8.250 nan 0.000 0.442 175 I N 0.477 121.084 120.570 0.061 0.000 2.353 175 I HA -0.208 3.961 4.170 -0.000 0.000 0.248 175 I C 2.353 178.573 176.117 0.173 0.000 1.119 175 I CA 0.903 62.276 61.300 0.120 0.000 1.417 175 I CB -0.169 37.889 38.000 0.097 0.000 1.078 175 I HN 0.196 nan 8.210 nan 0.000 0.421 176 A N 0.519 123.405 122.820 0.110 0.000 1.898 176 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 176 A C 2.294 179.932 177.584 0.089 0.000 1.181 176 A CA 1.277 53.379 52.037 0.107 0.000 0.620 176 A CB -0.369 18.679 19.000 0.080 0.000 0.819 176 A HN 0.170 nan 8.150 nan 0.000 0.442 177 R N 0.480 121.014 120.500 0.056 0.000 2.096 177 R HA -0.109 4.231 4.340 -0.000 0.000 0.240 177 R C 2.032 178.335 176.300 0.005 0.000 1.139 177 R CA 1.725 57.842 56.100 0.028 0.000 0.952 177 R CB -0.714 29.595 30.300 0.016 0.000 0.854 177 R HN 0.649 nan 8.270 nan 0.000 0.436 178 K N -0.562 119.827 120.400 -0.018 0.000 1.987 178 K HA -0.175 4.145 4.320 -0.000 0.000 0.216 178 K C 1.977 178.464 176.600 -0.188 0.000 1.051 178 K CA 2.002 58.210 56.287 -0.133 0.000 0.942 178 K CB -0.402 31.966 32.500 -0.220 0.000 0.722 178 K HN 0.413 nan 8.250 nan 0.000 0.444 179 H N -1.238 117.835 119.070 0.005 0.000 2.547 179 H HA 0.125 4.681 4.556 -0.000 0.000 0.266 179 H C 0.770 176.101 175.328 0.006 0.000 0.988 179 H CA 0.654 56.705 56.048 0.005 0.000 1.147 179 H CB 0.420 30.184 29.762 0.004 0.000 1.365 179 H HN 0.574 nan 8.280 nan 0.000 0.589 180 G N -0.041 108.817 108.800 0.098 0.000 2.204 180 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.244 180 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.244 180 G C 0.078 175.016 174.900 0.064 0.000 1.062 180 G CA 0.078 45.216 45.100 0.063 0.000 0.798 180 G HN 0.687 nan 8.290 nan 0.000 0.496 181 A N -0.530 122.334 122.820 0.073 0.000 2.311 181 A HA 0.919 5.239 4.320 -0.000 0.000 0.334 181 A C 0.453 178.066 177.584 0.048 0.000 1.139 181 A CA 0.174 52.245 52.037 0.056 0.000 0.830 181 A CB 1.162 20.194 19.000 0.054 0.000 1.234 181 A HN 0.745 nan 8.150 nan 0.000 0.483 182 T N 1.310 115.888 114.554 0.041 0.000 2.771 182 T HA 0.454 4.804 4.350 -0.000 0.000 0.291 182 T C -0.303 174.419 174.700 0.037 0.000 0.954 182 T CA -0.124 61.997 62.100 0.035 0.000 1.045 182 T CB 0.741 69.628 68.868 0.032 0.000 0.917 182 T HN 0.390 nan 8.240 nan 0.000 0.484 183 V N 4.797 124.726 119.914 0.026 0.000 2.370 183 V HA 0.360 4.480 4.120 -0.000 0.000 0.279 183 V C -0.006 176.043 176.094 -0.075 0.000 1.029 183 V CA -0.625 61.681 62.300 0.010 0.000 0.870 183 V CB 1.400 33.247 31.823 0.040 0.000 0.984 183 V HN 0.654 nan 8.190 nan 0.000 0.451 184 V N 6.253 126.079 119.914 -0.146 0.000 2.409 184 V HA 0.478 4.598 4.120 -0.000 0.000 0.291 184 V C -0.216 175.521 176.094 -0.595 0.000 1.020 184 V CA -0.468 61.696 62.300 -0.228 0.000 0.848 184 V CB 1.968 33.774 31.823 -0.028 0.000 0.990 184 V HN 0.617 nan 8.190 nan 0.000 0.430 185 V N 3.549 123.111 119.914 -0.586 0.000 2.495 185 V HA 0.400 4.520 4.120 -0.000 0.000 0.298 185 V C -0.155 175.597 176.094 -0.569 0.000 1.031 185 V CA -0.710 61.109 62.300 -0.801 0.000 0.871 185 V CB 2.055 33.471 31.823 -0.678 0.000 0.988 185 V HN 0.828 nan 8.190 nan 0.000 0.432 186 D N 3.928 123.963 120.400 -0.608 0.000 2.374 186 D HA 0.038 4.678 4.640 -0.000 0.000 0.240 186 D C 0.495 176.589 176.300 -0.344 0.000 1.229 186 D CA 0.341 54.101 54.000 -0.400 0.000 0.895 186 D CB 0.405 41.027 40.800 -0.297 0.000 1.046 186 D HN 0.658 nan 8.370 nan 0.000 0.498 187 N N 2.691 121.132 118.700 -0.431 0.000 2.327 187 N HA -0.010 4.730 4.740 -0.000 0.000 0.231 187 N C 0.704 176.111 175.510 -0.172 0.000 1.130 187 N CA -0.176 52.685 53.050 -0.316 0.000 0.845 187 N CB 0.485 38.770 38.487 -0.337 0.000 1.073 187 N HN 0.274 nan 8.380 nan 0.000 0.496 188 T N 0.102 114.611 114.554 -0.074 0.000 2.684 188 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 188 T C 1.245 176.205 174.700 0.434 0.000 1.036 188 T CA 1.260 63.488 62.100 0.214 0.000 1.148 188 T CB -0.246 68.754 68.868 0.221 0.000 0.863 188 T HN 0.332 nan 8.240 nan 0.000 0.436 189 Y N 0.614 121.000 120.300 0.143 0.000 2.200 189 Y HA -0.058 4.492 4.550 -0.000 0.000 0.290 189 Y C 2.858 178.805 175.900 0.079 0.000 1.137 189 Y CA -0.526 57.703 58.100 0.216 0.000 1.163 189 Y CB -1.026 37.526 38.460 0.154 0.000 0.988 189 Y HN 0.300 nan 8.280 nan 0.000 0.518 190 C N -1.077 118.335 119.300 0.185 0.000 2.492 190 C HA 0.120 4.580 4.460 -0.000 0.000 0.279 190 C C 1.095 176.099 174.990 0.023 0.000 1.335 190 C CA 0.835 59.874 59.018 0.036 0.000 1.734 190 C CB -1.296 26.463 27.740 0.031 0.000 2.027 190 C HN 0.768 nan 8.230 nan 0.000 0.496 191 T N -1.224 113.428 114.554 0.164 0.000 0.541 191 T HA -0.154 4.196 4.350 -0.000 0.000 0.774 191 T C -1.857 172.981 174.700 0.229 0.000 0.992 191 T CA 0.297 62.552 62.100 0.257 0.000 4.077 191 T CB -1.585 67.388 68.868 0.174 0.000 2.303 191 T HN 0.176 nan 8.240 nan 0.000 0.398 192 P HA -0.046 nan 4.420 nan 0.000 0.222 192 P C 1.369 178.830 177.300 0.267 0.000 1.147 192 P CA 1.590 64.858 63.100 0.281 0.000 0.790 192 P CB -0.329 31.561 31.700 0.316 0.000 0.780 193 Y N 0.630 120.914 120.300 -0.026 0.000 2.333 193 Y HA -0.128 4.422 4.550 0.000 0.000 0.290 193 Y C 1.980 177.698 175.900 -0.305 0.000 1.144 193 Y CA 1.222 58.988 58.100 -0.557 0.000 1.228 193 Y CB -0.208 37.896 38.460 -0.593 0.000 0.985 193 Y HN -0.177 nan 8.280 nan 0.000 0.542 194 L N -1.093 120.028 121.223 -0.171 0.000 2.609 194 L HA 0.207 4.547 4.340 -0.000 0.000 0.230 194 L C 0.099 176.891 176.870 -0.130 0.000 1.064 194 L CA 0.113 54.817 54.840 -0.226 0.000 0.873 194 L CB 0.485 42.452 42.059 -0.153 0.000 1.139 194 L HN -0.034 nan 8.230 nan 0.000 0.490 195 Q N 0.472 120.243 119.800 -0.048 0.000 2.315 195 Q HA 0.423 4.763 4.340 -0.000 0.000 0.273 195 Q C -1.080 174.934 176.000 0.023 0.000 1.053 195 Q CA -0.520 55.270 55.803 -0.021 0.000 0.817 195 Q CB 2.606 31.337 28.738 -0.011 0.000 1.326 195 Q HN 0.086 nan 8.270 nan 0.000 0.423 196 R N 3.805 124.316 120.500 0.018 0.000 2.494 196 R HA 0.249 4.589 4.340 -0.000 0.000 0.284 196 R C -2.080 174.230 176.300 0.016 0.000 1.525 196 R CA -1.626 54.498 56.100 0.039 0.000 1.460 196 R CB 1.162 31.493 30.300 0.052 0.000 1.134 196 R HN 0.380 nan 8.270 nan 0.000 0.592 197 P HA -0.160 nan 4.420 nan 0.000 0.221 197 P C 0.931 178.225 177.300 -0.010 0.000 1.145 197 P CA 1.114 64.204 63.100 -0.016 0.000 0.795 197 P CB 0.294 31.953 31.700 -0.068 0.000 0.775 198 L N -0.503 120.719 121.223 -0.002 0.000 2.217 198 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 198 L C 1.967 178.842 176.870 0.007 0.000 1.107 198 L CA 1.291 56.132 54.840 0.001 0.000 0.783 198 L CB -0.867 41.197 42.059 0.008 0.000 0.919 198 L HN 0.059 nan 8.230 nan 0.000 0.442 199 E N 0.166 120.372 120.200 0.010 0.000 2.482 199 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 199 E C 1.505 178.109 176.600 0.007 0.000 1.047 199 E CA 0.458 56.864 56.400 0.010 0.000 0.869 199 E CB 0.202 29.909 29.700 0.012 0.000 0.836 199 E HN 0.530 nan 8.360 nan 0.000 0.520 200 L N -0.788 120.439 121.223 0.008 0.000 2.808 200 L HA 0.315 4.655 4.340 -0.000 0.000 0.246 200 L C 1.192 178.072 176.870 0.017 0.000 1.153 200 L CA 0.175 55.022 54.840 0.011 0.000 0.956 200 L CB 0.797 42.864 42.059 0.014 0.000 1.270 200 L HN 0.270 nan 8.230 nan 0.000 0.528 201 G N 0.033 108.842 108.800 0.014 0.000 2.255 201 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.196 201 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.196 201 G C 0.477 175.386 174.900 0.015 0.000 0.998 201 G CA -0.165 44.945 45.100 0.017 0.000 0.656 201 G HN 0.381 nan 8.290 nan 0.000 0.490 202 A N 0.527 123.350 122.820 0.006 0.000 2.466 202 A HA 0.507 4.827 4.320 -0.000 0.000 0.238 202 A C 1.175 178.749 177.584 -0.016 0.000 1.074 202 A CA 1.084 53.111 52.037 -0.017 0.000 0.774 202 A CB 0.258 19.218 19.000 -0.067 0.000 1.015 202 A HN 0.240 nan 8.150 nan 0.000 0.498 203 D N 0.257 120.646 120.400 -0.019 0.000 2.201 203 D HA 0.137 4.777 4.640 -0.000 0.000 0.209 203 D C 0.065 176.357 176.300 -0.015 0.000 0.961 203 D CA 1.102 55.096 54.000 -0.009 0.000 0.861 203 D CB 0.121 40.922 40.800 0.002 0.000 0.997 203 D HN 0.427 nan 8.370 nan 0.000 0.486 204 L N 0.850 122.051 121.223 -0.037 0.000 2.401 204 L HA 0.407 4.747 4.340 -0.000 0.000 0.266 204 L C -0.845 175.973 176.870 -0.086 0.000 0.991 204 L CA -0.740 54.078 54.840 -0.036 0.000 0.818 204 L CB 3.386 45.437 42.059 -0.014 0.000 1.321 204 L HN -0.325 nan 8.230 nan 0.000 0.413 205 V N 3.119 122.999 119.914 -0.058 0.000 2.495 205 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 205 V C -0.295 175.760 176.094 -0.065 0.000 1.031 205 V CA -0.609 61.629 62.300 -0.104 0.000 0.871 205 V CB 2.319 34.121 31.823 -0.035 0.000 0.988 205 V HN 0.498 nan 8.190 nan 0.000 0.432 206 V N 2.471 122.292 119.914 -0.155 0.000 2.815 206 V HA 0.732 4.852 4.120 -0.000 0.000 0.314 206 V C -0.721 175.243 176.094 -0.216 0.000 1.064 206 V CA -0.478 61.781 62.300 -0.067 0.000 0.952 206 V CB 2.123 33.942 31.823 -0.006 0.000 1.020 206 V HN 0.874 nan 8.190 nan 0.000 0.439 207 H N 1.239 120.312 119.070 0.004 0.000 2.771 207 H HA 0.402 4.958 4.556 -0.000 0.000 0.361 207 H C -0.786 174.547 175.328 0.009 0.000 1.108 207 H CA -0.467 55.592 56.048 0.018 0.000 1.201 207 H CB 2.259 32.043 29.762 0.037 0.000 1.681 207 H HN 0.793 nan 8.280 nan 0.000 0.534 208 S N 1.922 117.690 115.700 0.113 0.000 2.700 208 S HA 0.205 4.675 4.470 -0.000 0.000 0.321 208 S C 1.228 175.892 174.600 0.107 0.000 1.161 208 S CA -0.106 58.133 58.200 0.065 0.000 1.078 208 S CB -0.371 62.822 63.200 -0.011 0.000 1.302 208 S HN 0.723 nan 8.310 nan 0.000 0.540 209 A N 4.171 127.047 122.820 0.095 0.000 2.172 209 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 209 A C 2.085 179.699 177.584 0.049 0.000 1.154 209 A CA 1.567 53.644 52.037 0.067 0.000 0.701 209 A CB -0.891 18.128 19.000 0.033 0.000 0.789 209 A HN 0.744 nan 8.150 nan 0.000 0.465 210 T N 0.381 114.958 114.554 0.039 0.000 2.802 210 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 210 T C 1.525 176.226 174.700 0.001 0.000 1.062 210 T CA 1.648 63.762 62.100 0.025 0.000 1.133 210 T CB -0.096 68.785 68.868 0.022 0.000 0.852 210 T HN 0.468 nan 8.240 nan 0.000 0.485 211 K N 0.371 120.766 120.400 -0.008 0.000 3.844 211 K HA 0.263 4.583 4.320 -0.000 0.000 0.187 211 K C 1.656 178.193 176.600 -0.105 0.000 1.145 211 K CA 0.099 56.320 56.287 -0.111 0.000 1.712 211 K CB -1.163 31.251 32.500 -0.144 0.000 2.385 211 K HN 0.197 nan 8.250 nan 0.000 0.570 212 Y N 1.508 121.796 120.300 -0.021 0.000 2.193 212 Y HA -0.179 4.371 4.550 0.000 0.000 0.285 212 Y C 2.403 178.312 175.900 0.015 0.000 1.166 212 Y CA 1.015 59.095 58.100 -0.033 0.000 1.181 212 Y CB -0.456 37.986 38.460 -0.030 0.000 0.976 212 Y HN 0.104 nan 8.280 nan 0.000 0.520 213 L N -1.169 120.164 121.223 0.183 0.000 2.027 213 L HA -0.226 4.114 4.340 -0.000 0.000 0.206 213 L C 2.739 179.668 176.870 0.100 0.000 1.074 213 L CA 1.564 56.474 54.840 0.116 0.000 0.745 213 L CB -0.727 41.361 42.059 0.048 0.000 0.898 213 L HN 0.193 nan 8.230 nan 0.000 0.433 214 S N -0.464 115.288 115.700 0.088 0.000 2.356 214 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 214 S C 1.800 176.522 174.600 0.203 0.000 1.032 214 S CA 1.648 59.915 58.200 0.112 0.000 1.005 214 S CB -0.314 62.934 63.200 0.079 0.000 0.867 214 S HN 0.640 nan 8.310 nan 0.000 0.449 215 G N -0.100 108.756 108.800 0.093 0.000 2.267 215 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 215 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 215 G C 0.516 175.253 174.900 -0.271 0.000 0.998 215 G CA 0.826 45.895 45.100 -0.051 0.000 0.620 215 G HN 0.717 nan 8.290 nan 0.000 0.529 216 H N -0.706 118.374 119.070 0.017 0.000 3.078 216 H HA 0.462 5.018 4.556 -0.000 0.000 0.263 216 H C 1.826 177.154 175.328 0.001 0.000 1.177 216 H CA 0.555 56.608 56.048 0.009 0.000 1.128 216 H CB 0.774 30.538 29.762 0.003 0.000 1.623 216 H HN 1.297 nan 8.280 nan 0.000 0.592 217 G N 1.771 110.619 108.800 0.080 0.000 2.143 217 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.248 217 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.248 217 G C 0.588 175.519 174.900 0.052 0.000 0.991 217 G CA 0.805 45.929 45.100 0.040 0.000 0.689 217 G HN 0.591 nan 8.290 nan 0.000 0.522 218 D N -0.617 119.824 120.400 0.068 0.000 2.469 218 D HA 0.264 4.904 4.640 -0.000 0.000 0.213 218 D C 1.088 177.422 176.300 0.057 0.000 1.135 218 D CA 0.457 54.491 54.000 0.058 0.000 0.834 218 D CB -0.071 40.764 40.800 0.058 0.000 1.009 218 D HN 0.986 nan 8.370 nan 0.000 0.507 219 I N -3.158 117.444 120.570 0.053 0.000 2.934 219 I HA 0.650 4.819 4.170 -0.000 0.000 0.306 219 I C -1.246 174.896 176.117 0.043 0.000 1.110 219 I CA -0.881 60.450 61.300 0.051 0.000 1.019 219 I CB 2.597 40.625 38.000 0.047 0.000 1.227 219 I HN -0.368 nan 8.210 nan 0.000 0.434 220 T N 3.350 117.929 114.554 0.042 0.000 2.771 220 T HA 0.821 5.170 4.350 -0.000 0.000 0.281 220 T C -0.355 174.365 174.700 0.035 0.000 0.982 220 T CA -0.415 61.707 62.100 0.038 0.000 0.978 220 T CB 1.298 70.190 68.868 0.039 0.000 0.930 220 T HN 0.914 nan 8.240 nan 0.000 0.447 221 A N 2.190 125.029 122.820 0.032 0.000 2.604 221 A HA 0.912 5.232 4.320 -0.000 0.000 0.295 221 A C -0.436 177.168 177.584 0.034 0.000 1.067 221 A CA -0.755 51.300 52.037 0.030 0.000 0.683 221 A CB 1.616 20.630 19.000 0.025 0.000 1.281 221 A HN 1.037 nan 8.150 nan 0.000 0.407 222 G N 0.097 108.917 108.800 0.035 0.000 2.574 222 G HA2 0.657 4.617 3.960 -0.000 0.000 0.299 222 G HA3 0.657 4.617 3.960 -0.000 0.000 0.299 222 G C -1.273 173.657 174.900 0.051 0.000 1.298 222 G CA -0.497 44.632 45.100 0.048 0.000 0.952 222 G HN 0.577 nan 8.290 nan 0.000 0.477 223 I N 0.679 121.301 120.570 0.086 0.000 2.647 223 I HA 0.432 4.602 4.170 -0.000 0.000 0.295 223 I C -0.658 175.532 176.117 0.121 0.000 1.078 223 I CA -0.837 60.511 61.300 0.080 0.000 1.048 223 I CB 1.958 39.975 38.000 0.028 0.000 1.239 223 I HN 0.146 nan 8.210 nan 0.000 0.421 224 V N 6.125 126.090 119.914 0.084 0.000 2.495 224 V HA 0.595 4.715 4.120 -0.000 0.000 0.298 224 V C -0.238 175.898 176.094 0.070 0.000 1.031 224 V CA -0.678 61.670 62.300 0.080 0.000 0.871 224 V CB 2.571 34.426 31.823 0.054 0.000 0.988 224 V HN 0.455 nan 8.190 nan 0.000 0.432 225 V N 3.343 123.302 119.914 0.075 0.000 2.709 225 V HA 1.025 5.145 4.120 -0.000 0.000 0.308 225 V C 0.434 176.548 176.094 0.033 0.000 1.062 225 V CA 0.314 62.644 62.300 0.051 0.000 0.901 225 V CB 1.512 33.371 31.823 0.061 0.000 1.003 225 V HN 1.128 nan 8.190 nan 0.000 0.425 226 G N 2.265 111.079 108.800 0.023 0.000 2.500 226 G HA2 0.526 4.486 3.960 -0.000 0.000 0.299 226 G HA3 0.526 4.486 3.960 -0.000 0.000 0.299 226 G C -0.454 174.455 174.900 0.015 0.000 1.242 226 G CA 0.132 45.242 45.100 0.016 0.000 0.859 226 G HN 0.962 nan 8.290 nan 0.000 0.481 227 S N -0.211 115.498 115.700 0.014 0.000 2.593 227 S HA 0.240 4.710 4.470 -0.000 0.000 0.269 227 S C 1.086 175.696 174.600 0.016 0.000 1.334 227 S CA 0.113 58.322 58.200 0.014 0.000 1.015 227 S CB 1.571 64.779 63.200 0.014 0.000 0.912 227 S HN 0.569 nan 8.310 nan 0.000 0.541 228 Q N 1.146 120.956 119.800 0.015 0.000 2.061 228 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 228 Q C 2.621 178.632 176.000 0.018 0.000 0.984 228 Q CA 1.910 57.723 55.803 0.016 0.000 0.846 228 Q CB -1.132 27.614 28.738 0.013 0.000 0.902 228 Q HN 0.949 nan 8.270 nan 0.000 0.421 229 A N 1.034 123.864 122.820 0.017 0.000 1.859 229 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 229 A C 2.256 179.854 177.584 0.023 0.000 1.198 229 A CA 1.595 53.642 52.037 0.018 0.000 0.629 229 A CB -0.944 18.065 19.000 0.016 0.000 0.830 229 A HN 0.332 nan 8.150 nan 0.000 0.446 230 L N -0.764 120.473 121.223 0.023 0.000 2.056 230 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 230 L C 2.544 179.434 176.870 0.032 0.000 1.078 230 L CA 1.087 55.944 54.840 0.028 0.000 0.749 230 L CB -0.465 41.609 42.059 0.026 0.000 0.901 230 L HN 0.268 nan 8.230 nan 0.000 0.433 231 V N -0.555 119.376 119.914 0.029 0.000 2.358 231 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 231 V C 2.063 178.178 176.094 0.035 0.000 1.047 231 V CA 1.650 63.970 62.300 0.032 0.000 1.035 231 V CB -0.526 31.314 31.823 0.029 0.000 0.658 231 V HN 0.393 nan 8.190 nan 0.000 0.452 232 D N 0.016 120.435 120.400 0.031 0.000 2.149 232 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 232 D C 2.414 178.739 176.300 0.042 0.000 1.001 232 D CA 1.342 55.363 54.000 0.034 0.000 0.849 232 D CB -0.232 40.585 40.800 0.029 0.000 0.939 232 D HN 0.330 nan 8.370 nan 0.000 0.449 233 R N -0.144 120.381 120.500 0.041 0.000 2.073 233 R HA 0.022 4.362 4.340 -0.000 0.000 0.229 233 R C 2.538 178.870 176.300 0.053 0.000 1.120 233 R CA 0.568 56.695 56.100 0.045 0.000 0.967 233 R CB -0.256 30.070 30.300 0.043 0.000 0.862 233 R HN 0.279 nan 8.270 nan 0.000 0.436 234 I N 0.170 120.772 120.570 0.054 0.000 2.394 234 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 234 I C 2.757 178.910 176.117 0.060 0.000 1.136 234 I CA 0.995 62.332 61.300 0.061 0.000 1.425 234 I CB -0.284 37.751 38.000 0.057 0.000 1.079 234 I HN 0.157 nan 8.210 nan 0.000 0.425 235 R N 0.928 121.460 120.500 0.053 0.000 2.070 235 R HA -0.162 4.178 4.340 -0.000 0.000 0.233 235 R C 2.042 178.380 176.300 0.065 0.000 1.137 235 R CA 1.551 57.683 56.100 0.053 0.000 0.945 235 R CB -0.035 30.293 30.300 0.046 0.000 0.845 235 R HN 0.194 nan 8.270 nan 0.000 0.430 236 L N 0.467 121.731 121.223 0.067 0.000 2.509 236 L HA 0.093 4.433 4.340 -0.000 0.000 0.222 236 L C 1.546 178.456 176.870 0.067 0.000 1.123 236 L CA 1.293 56.181 54.840 0.079 0.000 0.856 236 L CB -0.043 42.064 42.059 0.080 0.000 0.985 236 L HN 0.272 nan 8.230 nan 0.000 0.456 237 Q N -2.124 117.711 119.800 0.058 0.000 2.618 237 Q HA 0.193 4.533 4.340 -0.000 0.000 0.209 237 Q C 2.020 178.048 176.000 0.047 0.000 0.797 237 Q CA 0.589 56.419 55.803 0.045 0.000 0.888 237 Q CB -0.399 28.367 28.738 0.045 0.000 1.244 237 Q HN 0.297 nan 8.270 nan 0.000 0.626 238 G N 1.696 110.540 108.800 0.074 0.000 2.446 238 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 238 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 238 G C 1.308 176.255 174.900 0.079 0.000 1.168 238 G CA 0.661 45.823 45.100 0.103 0.000 0.771 238 G HN 0.162 nan 8.290 nan 0.000 0.551 239 L N -0.619 120.644 121.223 0.067 0.000 2.121 239 L HA 0.173 4.513 4.340 -0.000 0.000 0.200 239 L C 2.821 179.726 176.870 0.059 0.000 1.077 239 L CA 0.963 55.839 54.840 0.060 0.000 0.766 239 L CB -0.357 41.736 42.059 0.056 0.000 0.931 239 L HN 0.108 nan 8.230 nan 0.000 0.452 240 K N -0.002 120.439 120.400 0.068 0.000 2.044 240 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 240 K C 1.467 178.105 176.600 0.063 0.000 1.049 240 K CA 2.229 58.567 56.287 0.086 0.000 0.927 240 K CB 0.021 32.583 32.500 0.104 0.000 0.713 240 K HN 0.439 nan 8.250 nan 0.000 0.443 241 D N -1.196 119.223 120.400 0.032 0.000 2.431 241 D HA 0.057 4.697 4.640 -0.000 0.000 0.235 241 D C 1.822 178.092 176.300 -0.049 0.000 0.980 241 D CA 0.691 54.689 54.000 -0.004 0.000 0.912 241 D CB 0.180 40.970 40.800 -0.016 0.000 1.056 241 D HN 0.177 nan 8.370 nan 0.000 0.494 242 M N -0.065 119.496 119.600 -0.064 0.000 2.461 242 M HA 0.068 4.548 4.480 -0.000 0.000 0.255 242 M C 1.415 177.643 176.300 -0.121 0.000 1.137 242 M CA 0.856 56.053 55.300 -0.172 0.000 1.086 242 M CB 0.642 33.091 32.600 -0.251 0.000 1.356 242 M HN 0.033 nan 8.290 nan 0.000 0.487 243 T N -5.000 109.550 114.554 -0.006 0.000 3.010 243 T HA 0.293 4.643 4.350 -0.000 0.000 0.252 243 T C 1.500 176.221 174.700 0.034 0.000 0.963 243 T CA 0.739 62.861 62.100 0.036 0.000 0.952 243 T CB 0.362 69.278 68.868 0.081 0.000 1.182 243 T HN 0.413 nan 8.240 nan 0.000 0.495 244 G N 2.084 110.906 108.800 0.038 0.000 2.187 244 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.261 244 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.261 244 G C 0.521 175.447 174.900 0.043 0.000 1.000 244 G CA 0.105 45.233 45.100 0.047 0.000 0.718 244 G HN 1.441 nan 8.290 nan 0.000 0.519 245 A N 0.250 123.094 122.820 0.040 0.000 3.052 245 A HA 0.567 4.887 4.320 -0.000 0.000 0.266 245 A C 0.861 178.463 177.584 0.029 0.000 1.855 245 A CA 0.315 52.373 52.037 0.034 0.000 1.473 245 A CB -0.088 18.931 19.000 0.031 0.000 1.038 245 A HN 0.995 nan 8.150 nan 0.000 0.619 246 V N 2.731 122.660 119.914 0.025 0.000 2.488 246 V HA 0.084 4.204 4.120 -0.000 0.000 0.277 246 V C 0.708 176.807 176.094 0.009 0.000 1.046 246 V CA -0.301 62.007 62.300 0.013 0.000 0.986 246 V CB 1.204 33.028 31.823 0.002 0.000 0.989 246 V HN 0.669 nan 8.190 nan 0.000 0.475 247 L N 4.310 125.538 121.223 0.008 0.000 2.380 247 L HA 0.275 4.615 4.340 -0.000 0.000 0.273 247 L C 0.865 177.739 176.870 0.006 0.000 1.138 247 L CA 0.380 55.226 54.840 0.010 0.000 0.832 247 L CB 1.575 43.640 42.059 0.010 0.000 1.124 247 L HN 0.786 nan 8.230 nan 0.000 0.454 248 S N 5.582 121.292 115.700 0.017 0.000 2.533 248 S HA 0.143 4.613 4.470 -0.000 0.000 0.282 248 S C -1.518 173.101 174.600 0.032 0.000 1.304 248 S CA -1.041 57.175 58.200 0.026 0.000 1.063 248 S CB 1.055 64.286 63.200 0.052 0.000 0.881 248 S HN 0.491 nan 8.310 nan 0.000 0.493 249 P HA -0.153 nan 4.420 nan 0.000 0.218 249 P C 1.412 178.723 177.300 0.019 0.000 1.148 249 P CA 0.952 64.064 63.100 0.020 0.000 0.822 249 P CB -0.078 31.639 31.700 0.028 0.000 0.784 250 H N 0.518 119.565 119.070 -0.038 0.000 2.289 250 H HA -0.159 4.398 4.556 0.000 0.000 0.296 250 H C 1.081 176.387 175.328 -0.038 0.000 1.091 250 H CA 2.172 58.195 56.048 -0.043 0.000 1.274 250 H CB -0.401 29.337 29.762 -0.040 0.000 1.364 250 H HN 0.019 nan 8.280 nan 0.000 0.490 251 D N 0.324 120.776 120.400 0.088 0.000 2.183 251 D HA -0.026 4.614 4.640 -0.000 0.000 0.203 251 D C 2.267 178.545 176.300 -0.037 0.000 0.969 251 D CA 1.115 55.135 54.000 0.033 0.000 0.842 251 D CB -0.482 40.368 40.800 0.082 0.000 0.957 251 D HN 0.472 nan 8.370 nan 0.000 0.484 252 A N 0.793 123.594 122.820 -0.032 0.000 1.972 252 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 252 A C 2.243 179.779 177.584 -0.080 0.000 1.169 252 A CA 1.902 53.913 52.037 -0.042 0.000 0.635 252 A CB -0.556 18.427 19.000 -0.029 0.000 0.810 252 A HN 0.233 nan 8.150 nan 0.000 0.446 253 A N -0.423 122.324 122.820 -0.121 0.000 1.929 253 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 253 A C 2.124 179.602 177.584 -0.176 0.000 1.176 253 A CA 1.174 53.117 52.037 -0.158 0.000 0.628 253 A CB -0.488 18.397 19.000 -0.192 0.000 0.816 253 A HN 0.442 nan 8.150 nan 0.000 0.444 254 L N -0.914 120.184 121.223 -0.209 0.000 2.046 254 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 254 L C 2.536 179.346 176.870 -0.099 0.000 1.077 254 L CA 1.041 55.778 54.840 -0.172 0.000 0.747 254 L CB -0.480 41.478 42.059 -0.167 0.000 0.896 254 L HN 0.437 nan 8.230 nan 0.000 0.432 255 L N -0.208 120.974 121.223 -0.068 0.000 1.990 255 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 255 L C 2.498 179.344 176.870 -0.040 0.000 1.072 255 L CA 1.969 56.790 54.840 -0.032 0.000 0.755 255 L CB -0.473 41.572 42.059 -0.024 0.000 0.889 255 L HN 0.190 nan 8.230 nan 0.000 0.432 256 M N -1.388 118.173 119.600 -0.066 0.000 2.159 256 M HA -0.238 4.242 4.480 -0.000 0.000 0.263 256 M C 2.441 178.694 176.300 -0.077 0.000 1.063 256 M CA 1.629 56.885 55.300 -0.073 0.000 1.110 256 M CB -0.506 32.035 32.600 -0.098 0.000 1.374 256 M HN 0.260 nan 8.290 nan 0.000 0.411 257 R N 0.429 120.871 120.500 -0.097 0.000 2.083 257 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 257 R C 2.295 178.557 176.300 -0.064 0.000 1.137 257 R CA 1.812 57.849 56.100 -0.105 0.000 0.951 257 R CB -0.554 29.658 30.300 -0.146 0.000 0.851 257 R HN 0.467 nan 8.270 nan 0.000 0.434 258 G N 0.852 109.636 108.800 -0.026 0.000 2.421 258 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 258 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 258 G C 1.458 176.409 174.900 0.084 0.000 1.171 258 G CA 0.835 45.992 45.100 0.095 0.000 0.775 258 G HN 0.280 nan 8.290 nan 0.000 0.543 259 I N 0.468 121.059 120.570 0.035 0.000 2.335 259 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 259 I C 2.652 178.781 176.117 0.021 0.000 1.129 259 I CA 1.126 62.443 61.300 0.029 0.000 1.402 259 I CB -0.081 37.914 38.000 -0.008 0.000 1.069 259 I HN 0.115 nan 8.210 nan 0.000 0.424 260 K N 0.055 120.453 120.400 -0.005 0.000 2.360 260 K HA -0.135 4.185 4.320 -0.000 0.000 0.201 260 K C 1.537 178.141 176.600 0.006 0.000 1.046 260 K CA 1.755 58.033 56.287 -0.015 0.000 0.940 260 K CB -0.204 32.267 32.500 -0.047 0.000 0.748 260 K HN 0.495 nan 8.250 nan 0.000 0.465 261 T N -1.948 112.623 114.554 0.028 0.000 3.129 261 T HA 0.118 4.468 4.350 -0.000 0.000 0.267 261 T C 1.366 176.060 174.700 -0.010 0.000 1.018 261 T CA -0.389 61.722 62.100 0.019 0.000 0.903 261 T CB 0.117 69.017 68.868 0.054 0.000 1.067 261 T HN -0.020 nan 8.240 nan 0.000 0.549 262 L N 3.528 124.753 121.223 0.002 0.000 2.013 262 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 262 L C 2.126 178.834 176.870 -0.269 0.000 1.073 262 L CA 2.650 57.468 54.840 -0.036 0.000 0.753 262 L CB -0.985 41.110 42.059 0.059 0.000 0.890 262 L HN 0.613 nan 8.230 nan 0.000 0.432 263 N N -1.296 117.133 118.700 -0.452 0.000 2.069 263 N HA -0.255 4.485 4.740 -0.000 0.000 0.191 263 N C 1.797 176.990 175.510 -0.529 0.000 1.031 263 N CA 1.551 53.954 53.050 -1.078 0.000 0.852 263 N CB -0.698 37.317 38.487 -0.786 0.000 1.018 263 N HN 0.235 nan 8.380 nan 0.000 0.423 264 L N 0.969 122.048 121.223 -0.239 0.000 2.012 264 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 264 L C 2.663 179.470 176.870 -0.105 0.000 1.073 264 L CA 1.549 56.318 54.840 -0.117 0.000 0.748 264 L CB -0.959 41.060 42.059 -0.066 0.000 0.891 264 L HN 0.248 nan 8.230 nan 0.000 0.431 265 R N -1.711 118.732 120.500 -0.095 0.000 2.075 265 R HA -0.123 4.216 4.340 -0.000 0.000 0.232 265 R C 2.124 178.424 176.300 -0.001 0.000 1.126 265 R CA 1.184 57.238 56.100 -0.077 0.000 0.963 265 R CB -0.311 29.993 30.300 0.007 0.000 0.858 265 R HN 0.274 nan 8.270 nan 0.000 0.435 266 M N 0.849 120.467 119.600 0.031 0.000 2.132 266 M HA -0.121 4.358 4.480 -0.000 0.000 0.263 266 M C 1.400 177.765 176.300 0.109 0.000 1.065 266 M CA 1.492 56.855 55.300 0.105 0.000 1.122 266 M CB -0.848 31.793 32.600 0.068 0.000 1.365 266 M HN 0.004 nan 8.290 nan 0.000 0.411 267 D N -0.035 120.411 120.400 0.076 0.000 2.133 267 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 267 D C 2.161 178.483 176.300 0.037 0.000 0.997 267 D CA 1.270 55.321 54.000 0.086 0.000 0.840 267 D CB -0.282 40.556 40.800 0.062 0.000 0.947 267 D HN 0.146 nan 8.370 nan 0.000 0.452 268 R N -0.142 120.342 120.500 -0.027 0.000 2.073 268 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 268 R C 2.048 178.311 176.300 -0.061 0.000 1.120 268 R CA 1.310 57.365 56.100 -0.075 0.000 0.967 268 R CB -0.705 29.500 30.300 -0.159 0.000 0.862 268 R HN 0.382 nan 8.270 nan 0.000 0.436 269 H N -1.647 117.439 119.070 0.026 0.000 2.319 269 H HA -0.174 4.382 4.556 -0.000 0.000 0.297 269 H C 2.035 177.401 175.328 0.064 0.000 1.097 269 H CA 1.952 58.034 56.048 0.056 0.000 1.285 269 H CB -0.061 29.758 29.762 0.095 0.000 1.368 269 H HN 0.214 nan 8.280 nan 0.000 0.495 270 C N 0.001 119.408 119.300 0.178 0.000 2.476 270 C HA 0.008 4.468 4.460 -0.000 0.000 0.278 270 C C 3.089 178.157 174.990 0.129 0.000 1.274 270 C CA 0.691 59.804 59.018 0.158 0.000 1.713 270 C CB -0.977 26.831 27.740 0.114 0.000 2.039 270 C HN 0.694 nan 8.230 nan 0.000 0.484 271 A N 1.353 124.223 122.820 0.082 0.000 1.917 271 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 271 A C 1.874 179.482 177.584 0.039 0.000 1.182 271 A CA 2.208 54.278 52.037 0.055 0.000 0.633 271 A CB -0.602 18.416 19.000 0.030 0.000 0.819 271 A HN 0.651 nan 8.150 nan 0.000 0.448 272 N N -0.022 118.697 118.700 0.032 0.000 2.171 272 N HA -0.007 4.733 4.740 -0.000 0.000 0.184 272 N C 1.870 177.383 175.510 0.005 0.000 1.021 272 N CA 1.488 54.545 53.050 0.013 0.000 0.854 272 N CB -0.540 37.952 38.487 0.009 0.000 0.994 272 N HN 0.445 nan 8.380 nan 0.000 0.426 273 A N 0.600 123.430 122.820 0.016 0.000 1.930 273 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 273 A C 2.200 179.598 177.584 -0.310 0.000 1.175 273 A CA 1.417 53.389 52.037 -0.110 0.000 0.627 273 A CB -0.589 18.395 19.000 -0.027 0.000 0.815 273 A HN 0.247 nan 8.150 nan 0.000 0.443 274 Q N 0.159 119.909 119.800 -0.083 0.000 2.030 274 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 274 Q C 1.908 177.886 176.000 -0.036 0.000 0.986 274 Q CA 2.558 58.367 55.803 0.010 0.000 0.843 274 Q CB -0.713 28.117 28.738 0.153 0.000 0.904 274 Q HN 0.338 nan 8.270 nan 0.000 0.420 275 V N 0.566 120.474 119.914 -0.010 0.000 2.287 275 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 275 V C 2.389 178.487 176.094 0.006 0.000 1.053 275 V CA 1.984 64.287 62.300 0.005 0.000 1.027 275 V CB -0.713 31.110 31.823 -0.002 0.000 0.646 275 V HN 0.443 nan 8.190 nan 0.000 0.447 276 L N -0.367 120.836 121.223 -0.034 0.000 2.083 276 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 276 L C 2.628 179.481 176.870 -0.028 0.000 1.083 276 L CA 1.626 56.459 54.840 -0.013 0.000 0.752 276 L CB -0.550 41.500 42.059 -0.016 0.000 0.899 276 L HN 0.409 nan 8.230 nan 0.000 0.433 277 A N -0.354 122.362 122.820 -0.174 0.000 1.877 277 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 277 A C 2.050 179.599 177.584 -0.058 0.000 1.186 277 A CA 1.675 53.593 52.037 -0.199 0.000 0.620 277 A CB -0.470 18.254 19.000 -0.460 0.000 0.822 277 A HN 0.476 nan 8.150 nan 0.000 0.443 278 E N -1.461 118.733 120.200 -0.009 0.000 2.110 278 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 278 E C 1.725 178.340 176.600 0.024 0.000 0.988 278 E CA 1.193 57.605 56.400 0.020 0.000 0.804 278 E CB -0.259 29.466 29.700 0.042 0.000 0.745 278 E HN 0.694 nan 8.360 nan 0.000 0.458 279 F N 1.315 121.215 119.950 -0.083 0.000 2.075 279 F HA -0.224 4.302 4.527 -0.000 0.000 0.297 279 F C 1.949 177.676 175.800 -0.121 0.000 1.113 279 F CA 1.062 59.009 58.000 -0.088 0.000 1.218 279 F CB -0.179 38.769 39.000 -0.086 0.000 0.984 279 F HN -0.024 nan 8.300 nan 0.000 0.472 280 L N 0.627 121.750 121.223 -0.167 0.000 2.127 280 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 280 L C 2.656 179.346 176.870 -0.302 0.000 1.089 280 L CA 1.791 56.429 54.840 -0.338 0.000 0.757 280 L CB -2.073 39.773 42.059 -0.354 0.000 0.899 280 L HN 0.324 nan 8.230 nan 0.000 0.434 281 A N -0.817 121.886 122.820 -0.194 0.000 2.015 281 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 281 A C 2.215 179.700 177.584 -0.165 0.000 1.163 281 A CA 1.111 53.065 52.037 -0.137 0.000 0.646 281 A CB -0.360 18.597 19.000 -0.072 0.000 0.806 281 A HN 0.423 nan 8.150 nan 0.000 0.448 282 R N -0.619 119.741 120.500 -0.233 0.000 2.359 282 R HA 0.141 4.481 4.340 -0.000 0.000 0.231 282 R C -0.400 175.739 176.300 -0.269 0.000 0.913 282 R CA -0.105 55.865 56.100 -0.217 0.000 1.075 282 R CB 0.278 30.456 30.300 -0.205 0.000 1.087 282 R HN 0.366 nan 8.270 nan 0.000 0.515 283 Q N 0.900 120.504 119.800 -0.326 0.000 2.243 283 Q HA 0.166 4.506 4.340 -0.000 0.000 0.252 283 Q C -1.660 174.235 176.000 -0.174 0.000 0.909 283 Q CA -2.490 53.130 55.803 -0.306 0.000 0.922 283 Q CB 1.247 29.741 28.738 -0.405 0.000 1.215 283 Q HN -0.045 nan 8.270 nan 0.000 0.427 284 P HA -0.140 nan 4.420 nan 0.000 0.222 284 P C 0.275 177.538 177.300 -0.062 0.000 1.147 284 P CA 1.152 64.205 63.100 -0.079 0.000 0.790 284 P CB 0.609 32.275 31.700 -0.057 0.000 0.780 285 Q N -0.665 119.097 119.800 -0.062 0.000 2.432 285 Q HA 0.075 4.415 4.340 -0.000 0.000 0.205 285 Q C 0.509 176.489 176.000 -0.034 0.000 0.945 285 Q CA 0.396 56.178 55.803 -0.035 0.000 0.924 285 Q CB -0.116 28.615 28.738 -0.012 0.000 1.016 285 Q HN 0.106 nan 8.270 nan 0.000 0.503 286 V N 1.346 121.227 119.914 -0.056 0.000 2.364 286 V HA 0.078 4.198 4.120 -0.000 0.000 0.272 286 V C 0.911 176.984 176.094 -0.035 0.000 1.036 286 V CA -0.270 62.014 62.300 -0.027 0.000 0.880 286 V CB 1.474 33.245 31.823 -0.085 0.000 0.991 286 V HN 0.161 nan 8.190 nan 0.000 0.460 287 E N 4.563 124.750 120.200 -0.023 0.000 2.076 287 E HA 0.026 4.375 4.350 -0.000 0.000 0.190 287 E C 0.102 176.673 176.600 -0.048 0.000 0.979 287 E CA 0.866 57.244 56.400 -0.037 0.000 0.807 287 E CB 0.282 29.959 29.700 -0.038 0.000 0.761 287 E HN 0.462 nan 8.360 nan 0.000 0.454 288 L N 0.231 121.422 121.223 -0.053 0.000 2.549 288 L HA 0.499 4.838 4.340 -0.000 0.000 0.259 288 L C -1.844 174.952 176.870 -0.123 0.000 0.934 288 L CA -0.706 54.068 54.840 -0.109 0.000 0.865 288 L CB 1.929 43.904 42.059 -0.140 0.000 1.352 288 L HN 0.137 nan 8.230 nan 0.000 0.410 289 I N 3.527 124.005 120.570 -0.153 0.000 2.498 289 I HA 0.492 4.662 4.170 -0.000 0.000 0.290 289 I C -1.183 174.883 176.117 -0.085 0.000 1.032 289 I CA -0.389 60.868 61.300 -0.071 0.000 1.073 289 I CB 1.301 39.318 38.000 0.028 0.000 1.251 289 I HN 0.612 nan 8.210 nan 0.000 0.426 290 H N 7.757 126.996 119.070 0.282 0.000 2.661 290 H HA 0.279 4.834 4.556 -0.000 0.000 0.290 290 H C -1.720 173.861 175.328 0.421 0.000 1.082 290 H CA -0.240 56.045 56.048 0.395 0.000 1.234 290 H CB 0.696 30.671 29.762 0.353 0.000 1.387 290 H HN 0.567 nan 8.280 nan 0.000 0.476 291 Y N 4.225 124.700 120.300 0.291 0.000 2.361 291 Y HA 0.232 4.782 4.550 -0.000 0.000 0.328 291 Y C -2.201 173.453 175.900 -0.410 0.000 1.044 291 Y CA -2.250 55.854 58.100 0.007 0.000 1.085 291 Y CB 2.219 40.709 38.460 0.050 0.000 1.194 291 Y HN 0.234 nan 8.280 nan 0.000 0.438 292 P HA -0.126 nan 4.420 nan 0.000 0.218 292 P C 1.157 178.025 177.300 -0.721 0.000 1.146 292 P CA 2.067 64.225 63.100 -1.570 0.000 0.813 292 P CB 0.270 31.355 31.700 -1.026 0.000 0.778 293 G N -1.647 106.681 108.800 -0.787 0.000 2.985 293 G HA2 0.077 4.037 3.960 -0.000 0.000 0.209 293 G HA3 0.077 4.037 3.960 -0.000 0.000 0.209 293 G C 0.278 175.269 174.900 0.153 0.000 1.165 293 G CA -0.123 44.902 45.100 -0.124 0.000 0.776 293 G HN 0.208 nan 8.290 nan 0.000 0.541 294 L N 0.887 122.187 121.223 0.128 0.000 2.305 294 L HA 0.371 4.711 4.340 -0.000 0.000 0.281 294 L C 1.877 178.658 176.870 -0.148 0.000 1.085 294 L CA -0.712 54.174 54.840 0.077 0.000 0.813 294 L CB 1.642 43.799 42.059 0.163 0.000 1.157 294 L HN 0.115 nan 8.230 nan 0.000 0.436 295 A N 2.081 124.644 122.820 -0.428 0.000 1.997 295 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 295 A C 2.285 179.671 177.584 -0.329 0.000 1.172 295 A CA 2.222 53.803 52.037 -0.760 0.000 0.645 295 A CB -0.599 18.128 19.000 -0.454 0.000 0.813 295 A HN 0.880 nan 8.150 nan 0.000 0.454 296 S N -1.543 114.096 115.700 -0.102 0.000 2.507 296 S HA -0.008 4.462 4.470 -0.000 0.000 0.235 296 S C 0.591 175.265 174.600 0.123 0.000 0.988 296 S CA -0.085 58.120 58.200 0.009 0.000 0.944 296 S CB -0.774 62.441 63.200 0.025 0.000 0.762 296 S HN 0.411 nan 8.310 nan 0.000 0.526 297 F N 3.528 123.492 119.950 0.025 0.000 2.612 297 F HA 0.175 4.702 4.527 -0.000 0.000 0.389 297 F C -1.349 174.532 175.800 0.135 0.000 1.055 297 F CA -1.810 56.266 58.000 0.126 0.000 1.232 297 F CB 0.650 39.761 39.000 0.184 0.000 1.044 297 F HN 0.058 nan 8.300 nan 0.000 0.560 298 P HA -0.210 nan 4.420 nan 0.000 0.216 298 P C -0.093 177.097 177.300 -0.184 0.000 1.153 298 P CA 1.741 64.695 63.100 -0.243 0.000 0.858 298 P CB 0.106 31.628 31.700 -0.297 0.000 0.789 299 Q N -2.372 117.202 119.800 -0.376 0.000 2.341 299 Q HA 0.092 4.432 4.340 -0.000 0.000 0.325 299 Q C 0.730 176.934 176.000 0.340 0.000 0.920 299 Q CA -0.420 55.370 55.803 -0.022 0.000 1.065 299 Q CB -0.260 28.451 28.738 -0.044 0.000 1.218 299 Q HN 0.205 nan 8.270 nan 0.000 0.434 300 Y N 0.937 121.414 120.300 0.294 0.000 2.128 300 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 300 Y C 2.023 178.013 175.900 0.150 0.000 1.154 300 Y CA 2.287 60.575 58.100 0.312 0.000 1.149 300 Y CB -0.131 38.453 38.460 0.206 0.000 0.976 300 Y HN 0.136 nan 8.280 nan 0.000 0.505 301 T N 1.567 116.154 114.554 0.055 0.000 2.746 301 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 301 T C 2.104 176.752 174.700 -0.087 0.000 1.039 301 T CA 1.497 63.549 62.100 -0.080 0.000 1.142 301 T CB -0.662 68.219 68.868 0.021 0.000 0.866 301 T HN 0.371 nan 8.240 nan 0.000 0.444 302 L N 0.693 121.910 121.223 -0.011 0.000 2.046 302 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 302 L C 2.854 179.707 176.870 -0.028 0.000 1.077 302 L CA 1.542 56.374 54.840 -0.014 0.000 0.747 302 L CB -0.767 41.296 42.059 0.007 0.000 0.896 302 L HN 0.297 nan 8.230 nan 0.000 0.432 303 A N 0.279 123.099 122.820 0.001 0.000 1.908 303 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 303 A C 2.194 179.675 177.584 -0.171 0.000 1.181 303 A CA 1.697 53.694 52.037 -0.067 0.000 0.627 303 A CB -0.515 18.437 19.000 -0.081 0.000 0.818 303 A HN 0.475 nan 8.150 nan 0.000 0.445 304 R N -0.886 119.451 120.500 -0.272 0.000 2.189 304 R HA -0.047 4.293 4.340 -0.000 0.000 0.218 304 R C 2.240 178.443 176.300 -0.162 0.000 1.074 304 R CA 1.158 57.101 56.100 -0.261 0.000 0.991 304 R CB -0.214 29.867 30.300 -0.364 0.000 0.883 304 R HN 0.685 nan 8.270 nan 0.000 0.457 305 Q N 0.758 120.481 119.800 -0.128 0.000 2.062 305 Q HA -0.143 4.197 4.340 -0.000 0.000 0.196 305 Q C 2.062 178.018 176.000 -0.073 0.000 0.967 305 Q CA 1.406 57.158 55.803 -0.086 0.000 0.832 305 Q CB 0.270 28.969 28.738 -0.065 0.000 0.899 305 Q HN 0.399 nan 8.270 nan 0.000 0.442 306 Q N -0.962 118.798 119.800 -0.067 0.000 2.352 306 Q HA 0.133 4.473 4.340 -0.000 0.000 0.212 306 Q C -0.086 175.876 176.000 -0.062 0.000 0.888 306 Q CA 0.068 55.840 55.803 -0.051 0.000 0.934 306 Q CB 0.549 29.271 28.738 -0.027 0.000 1.093 306 Q HN 0.162 nan 8.270 nan 0.000 0.523 307 M N 1.283 120.831 119.600 -0.087 0.000 2.321 307 M HA 0.284 4.764 4.480 -0.000 0.000 0.315 307 M C 0.256 176.473 176.300 -0.138 0.000 1.052 307 M CA -0.575 54.661 55.300 -0.107 0.000 0.936 307 M CB 2.316 34.853 32.600 -0.106 0.000 1.639 307 M HN 0.122 nan 8.290 nan 0.000 0.433 308 S N 1.250 116.849 115.700 -0.168 0.000 2.489 308 S HA 0.104 4.574 4.470 -0.000 0.000 0.228 308 S C 0.369 174.862 174.600 -0.178 0.000 0.995 308 S CA 0.308 58.395 58.200 -0.189 0.000 0.934 308 S CB 0.027 63.069 63.200 -0.263 0.000 0.771 308 S HN 0.793 nan 8.310 nan 0.000 0.522 309 Q N 0.009 119.709 119.800 -0.166 0.000 2.377 309 Q HA 0.330 4.670 4.340 -0.000 0.000 0.279 309 Q C -2.735 173.194 176.000 -0.118 0.000 1.049 309 Q CA -2.053 53.680 55.803 -0.117 0.000 0.825 309 Q CB 2.140 30.825 28.738 -0.088 0.000 1.401 309 Q HN -0.013 nan 8.270 nan 0.000 0.404 310 P HA 0.008 nan 4.420 nan 0.000 0.242 310 P C 0.210 177.399 177.300 -0.186 0.000 1.197 310 P CA 1.083 64.035 63.100 -0.246 0.000 0.765 310 P CB 0.176 31.639 31.700 -0.395 0.000 0.936 311 G N -0.845 107.940 108.800 -0.026 0.000 2.707 311 G HA2 0.033 3.993 3.960 -0.000 0.000 0.686 311 G HA3 0.033 3.993 3.960 -0.000 0.000 0.686 311 G C 0.633 175.653 174.900 0.200 0.000 1.315 311 G CA -0.569 44.548 45.100 0.028 0.000 0.832 311 G HN 0.233 nan 8.290 nan 0.000 0.573 312 G N -0.630 108.258 108.800 0.147 0.000 3.088 312 G HA2 0.440 4.400 3.960 -0.000 0.000 0.217 312 G HA3 0.440 4.400 3.960 -0.000 0.000 0.217 312 G C 0.762 175.807 174.900 0.241 0.000 1.159 312 G CA 0.537 45.778 45.100 0.235 0.000 0.760 312 G HN 0.571 nan 8.290 nan 0.000 0.550 313 M N 0.955 120.704 119.600 0.248 0.000 2.300 313 M HA 0.542 5.022 4.480 -0.000 0.000 0.348 313 M C -0.795 175.707 176.300 0.335 0.000 1.151 313 M CA -0.719 54.713 55.300 0.220 0.000 1.046 313 M CB 1.577 34.247 32.600 0.116 0.000 1.647 313 M HN -0.162 nan 8.290 nan 0.000 0.451 314 I N 1.672 122.413 120.570 0.286 0.000 2.533 314 I HA 0.675 4.845 4.170 -0.000 0.000 0.290 314 I C -0.456 175.862 176.117 0.335 0.000 1.056 314 I CA -0.805 60.682 61.300 0.312 0.000 1.057 314 I CB 2.255 40.357 38.000 0.170 0.000 1.240 314 I HN 0.776 nan 8.210 nan 0.000 0.423 315 A N 6.391 129.432 122.820 0.369 0.000 2.342 315 A HA 0.931 5.251 4.320 -0.000 0.000 0.323 315 A C -1.017 176.771 177.584 0.339 0.000 1.125 315 A CA -0.390 51.837 52.037 0.316 0.000 0.785 315 A CB 0.939 20.127 19.000 0.315 0.000 1.221 315 A HN 0.666 nan 8.150 nan 0.000 0.463 316 F N -0.487 119.478 119.950 0.026 0.000 2.626 316 F HA 0.803 5.330 4.527 -0.000 0.000 0.311 316 F C -0.683 175.052 175.800 -0.109 0.000 1.088 316 F CA -0.870 57.084 58.000 -0.077 0.000 0.949 316 F CB 1.482 40.409 39.000 -0.122 0.000 1.322 316 F HN 0.476 nan 8.300 nan 0.000 0.461 317 E N 2.659 122.801 120.200 -0.096 0.000 2.165 317 E HA 0.376 4.726 4.350 -0.000 0.000 0.266 317 E C -1.246 175.289 176.600 -0.108 0.000 0.889 317 E CA -1.022 55.268 56.400 -0.182 0.000 0.756 317 E CB 1.989 31.632 29.700 -0.096 0.000 1.131 317 E HN 0.401 nan 8.360 nan 0.000 0.411 318 L N 3.425 124.522 121.223 -0.210 0.000 2.426 318 L HA 0.091 4.431 4.340 -0.000 0.000 0.271 318 L C 1.450 178.274 176.870 -0.076 0.000 1.169 318 L CA 0.651 55.419 54.840 -0.120 0.000 0.836 318 L CB 0.603 42.544 42.059 -0.198 0.000 1.112 318 L HN 0.642 nan 8.230 nan 0.000 0.465 319 K N 2.640 123.014 120.400 -0.044 0.000 2.009 319 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 319 K C 1.406 177.989 176.600 -0.029 0.000 1.049 319 K CA 1.624 57.891 56.287 -0.033 0.000 0.929 319 K CB -0.172 32.313 32.500 -0.025 0.000 0.714 319 K HN 0.898 nan 8.250 nan 0.000 0.440 320 G N 0.151 108.936 108.800 -0.025 0.000 3.234 320 G HA2 0.290 4.250 3.960 -0.000 0.000 0.221 320 G HA3 0.290 4.250 3.960 -0.000 0.000 0.221 320 G C 0.521 175.415 174.900 -0.009 0.000 1.229 320 G CA 0.271 45.364 45.100 -0.012 0.000 0.909 320 G HN 0.535 nan 8.290 nan 0.000 0.510 321 G N 0.285 109.072 108.800 -0.022 0.000 2.569 321 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.259 321 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.259 321 G C 1.124 176.042 174.900 0.032 0.000 1.263 321 G CA 0.082 45.181 45.100 -0.001 0.000 0.928 321 G HN 0.607 nan 8.290 nan 0.000 0.572 322 I N 1.181 121.801 120.570 0.083 0.000 2.264 322 I HA -0.040 4.129 4.170 -0.000 0.000 0.248 322 I C 2.683 178.910 176.117 0.182 0.000 1.111 322 I CA 2.773 64.179 61.300 0.176 0.000 1.382 322 I CB -0.639 37.415 38.000 0.090 0.000 1.060 322 I HN 0.723 nan 8.210 nan 0.000 0.418 323 G N -0.073 108.783 108.800 0.093 0.000 2.402 323 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 323 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 323 G C 1.751 176.696 174.900 0.075 0.000 1.162 323 G CA 0.648 45.796 45.100 0.079 0.000 0.777 323 G HN 0.545 nan 8.290 nan 0.000 0.539 324 A N 0.950 123.795 122.820 0.041 0.000 1.902 324 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 324 A C 2.698 180.277 177.584 -0.010 0.000 1.181 324 A CA 2.160 54.209 52.037 0.020 0.000 0.623 324 A CB -1.095 17.896 19.000 -0.015 0.000 0.818 324 A HN 0.524 nan 8.150 nan 0.000 0.443 325 G N -0.843 107.874 108.800 -0.137 0.000 2.418 325 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 325 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 325 G C 1.784 176.643 174.900 -0.068 0.000 1.158 325 G CA 0.877 45.647 45.100 -0.550 0.000 0.771 325 G HN 0.534 nan 8.290 nan 0.000 0.545 326 R N -0.113 120.527 120.500 0.234 0.000 2.073 326 R HA 0.000 4.340 4.340 -0.000 0.000 0.234 326 R C 2.861 179.254 176.300 0.155 0.000 1.134 326 R CA 1.302 57.552 56.100 0.250 0.000 0.952 326 R CB -0.236 30.168 30.300 0.174 0.000 0.850 326 R HN 0.268 nan 8.270 nan 0.000 0.433 327 R N -0.591 119.984 120.500 0.125 0.000 2.075 327 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 327 R C 2.119 178.483 176.300 0.106 0.000 1.126 327 R CA 1.332 57.490 56.100 0.096 0.000 0.963 327 R CB -0.378 29.972 30.300 0.083 0.000 0.858 327 R HN 0.172 nan 8.270 nan 0.000 0.435 328 F N 1.307 121.257 119.950 0.000 0.000 2.069 328 F HA -0.283 4.244 4.527 0.000 0.000 0.298 328 F C 2.137 177.943 175.800 0.010 0.000 1.113 328 F CA 1.579 59.579 58.000 0.001 0.000 1.214 328 F CB -0.061 38.930 39.000 -0.014 0.000 0.978 328 F HN -0.106 nan 8.300 nan 0.000 0.474 329 M N 0.517 120.199 119.600 0.137 0.000 2.108 329 M HA -0.252 4.228 4.480 -0.000 0.000 0.261 329 M C 1.822 178.108 176.300 -0.023 0.000 1.066 329 M CA 1.816 57.151 55.300 0.059 0.000 1.107 329 M CB -1.847 30.865 32.600 0.188 0.000 1.356 329 M HN 0.320 nan 8.290 nan 0.000 0.406 330 N N -0.092 118.615 118.700 0.010 0.000 2.459 330 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 330 N C 1.485 176.971 175.510 -0.039 0.000 1.046 330 N CA 0.687 53.737 53.050 0.001 0.000 0.904 330 N CB 0.028 38.530 38.487 0.025 0.000 0.964 330 N HN 0.340 nan 8.380 nan 0.000 0.444 331 A N 0.671 123.432 122.820 -0.098 0.000 2.081 331 A HA 0.142 4.462 4.320 -0.000 0.000 0.214 331 A C 0.763 178.264 177.584 -0.139 0.000 1.158 331 A CA -0.062 51.908 52.037 -0.112 0.000 0.724 331 A CB -0.057 18.866 19.000 -0.129 0.000 0.826 331 A HN 0.113 nan 8.150 nan 0.000 0.463 332 L N 0.831 121.936 121.223 -0.197 0.000 2.540 332 L HA 0.001 4.341 4.340 -0.000 0.000 0.276 332 L C 1.120 177.970 176.870 -0.034 0.000 1.212 332 L CA -0.311 54.443 54.840 -0.142 0.000 0.893 332 L CB 0.491 42.474 42.059 -0.127 0.000 1.138 332 L HN 0.358 nan 8.230 nan 0.000 0.491 333 Q N 2.747 122.544 119.800 -0.006 0.000 2.350 333 Q HA 0.183 4.523 4.340 -0.000 0.000 0.225 333 Q C 1.290 177.306 176.000 0.026 0.000 0.878 333 Q CA 0.382 56.190 55.803 0.008 0.000 0.935 333 Q CB 0.961 29.697 28.738 -0.003 0.000 1.099 333 Q HN 0.742 nan 8.270 nan 0.000 0.527 334 L N -1.084 120.175 121.223 0.059 0.000 2.541 334 L HA 0.269 4.609 4.340 -0.000 0.000 0.187 334 L C 0.009 176.894 176.870 0.025 0.000 1.098 334 L CA 0.064 54.922 54.840 0.031 0.000 0.846 334 L CB 0.279 42.351 42.059 0.021 0.000 1.151 334 L HN -0.004 nan 8.230 nan 0.000 0.492 335 F N 1.367 121.305 119.950 -0.020 0.000 2.604 335 F HA -0.115 4.412 4.527 -0.000 0.000 0.390 335 F C 0.888 176.686 175.800 -0.003 0.000 1.053 335 F CA 0.618 58.618 58.000 -0.001 0.000 1.256 335 F CB 0.267 39.271 39.000 0.007 0.000 0.996 335 F HN -0.002 nan 8.300 nan 0.000 0.564 336 S N 3.714 119.505 115.700 0.152 0.000 2.565 336 S HA 0.517 4.986 4.470 -0.000 0.000 0.290 336 S C -0.168 174.515 174.600 0.138 0.000 1.150 336 S CA -1.002 57.261 58.200 0.107 0.000 1.058 336 S CB 1.306 64.540 63.200 0.057 0.000 1.032 336 S HN 0.408 nan 8.310 nan 0.000 0.510 337 R N 1.671 122.233 120.500 0.103 0.000 2.248 337 R HA 0.605 4.945 4.340 -0.000 0.000 0.337 337 R C -0.338 176.017 176.300 0.090 0.000 1.085 337 R CA -0.097 56.066 56.100 0.105 0.000 0.934 337 R CB 0.367 30.716 30.300 0.083 0.000 1.034 337 R HN 0.637 nan 8.270 nan 0.000 0.465 338 A N 2.047 124.928 122.820 0.102 0.000 2.605 338 A HA 0.428 4.748 4.320 -0.000 0.000 0.294 338 A C -0.385 177.256 177.584 0.095 0.000 1.062 338 A CA -0.906 51.181 52.037 0.084 0.000 0.682 338 A CB 0.903 19.943 19.000 0.067 0.000 1.278 338 A HN 0.436 nan 8.150 nan 0.000 0.410 339 V N -0.338 119.629 119.914 0.089 0.000 3.385 339 V HA 0.846 4.966 4.120 -0.000 0.000 0.301 339 V C 0.504 176.656 176.094 0.097 0.000 1.082 339 V CA 0.573 62.937 62.300 0.107 0.000 1.085 339 V CB 0.747 32.635 31.823 0.108 0.000 1.152 339 V HN 2.626 nan 8.190 nan 0.000 0.465 340 S N 0.346 116.115 115.700 0.114 0.000 3.913 340 S HA 0.079 4.549 4.470 -0.000 0.000 0.694 340 S C -0.972 173.633 174.600 0.008 0.000 1.028 340 S CA 0.285 58.525 58.200 0.066 0.000 1.147 340 S CB -0.947 62.273 63.200 0.034 0.000 0.491 340 S HN 2.497 nan 8.310 nan 0.000 0.680 341 L N -1.172 119.995 121.223 -0.094 0.000 2.838 341 L HA 0.858 5.198 4.340 -0.000 0.000 0.266 341 L C 0.757 177.350 176.870 -0.462 0.000 1.040 341 L CA -0.013 54.682 54.840 -0.241 0.000 0.906 341 L CB 0.948 42.829 42.059 -0.295 0.000 1.501 341 L HN 2.123 nan 8.230 nan 0.000 0.407 342 G N -0.355 107.993 108.800 -0.754 0.000 2.160 342 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.251 342 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.251 342 G C -0.317 174.292 174.900 -0.484 0.000 1.008 342 G CA 0.439 44.820 45.100 -1.199 0.000 0.724 342 G HN 0.833 nan 8.290 nan 0.000 0.514 343 D N -0.910 119.343 120.400 -0.245 0.000 2.432 343 D HA 0.678 5.318 4.640 -0.000 0.000 0.258 343 D C 1.581 177.893 176.300 0.019 0.000 1.146 343 D CA 0.142 54.081 54.000 -0.100 0.000 1.015 343 D CB 0.670 41.428 40.800 -0.069 0.000 1.107 343 D HN 0.289 nan 8.370 nan 0.000 0.529 344 A N 0.151 122.942 122.820 -0.049 0.000 1.972 344 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 344 A C 0.667 178.219 177.584 -0.053 0.000 1.169 344 A CA 1.075 53.075 52.037 -0.061 0.000 0.635 344 A CB -0.475 18.461 19.000 -0.107 0.000 0.810 344 A HN 0.533 nan 8.150 nan 0.000 0.446 345 E N 1.143 121.308 120.200 -0.058 0.000 2.259 345 E HA 0.370 4.720 4.350 -0.000 0.000 0.281 345 E C -0.835 175.688 176.600 -0.129 0.000 1.027 345 E CA -0.444 55.899 56.400 -0.095 0.000 0.838 345 E CB 0.687 30.346 29.700 -0.067 0.000 1.066 345 E HN 0.094 nan 8.360 nan 0.000 0.401 346 S N 2.849 118.388 115.700 -0.268 0.000 2.549 346 S HA 0.224 4.694 4.470 -0.000 0.000 0.286 346 S C 0.302 174.763 174.600 -0.233 0.000 1.314 346 S CA -0.262 57.671 58.200 -0.445 0.000 1.062 346 S CB 0.116 62.549 63.200 -1.278 0.000 0.865 346 S HN 0.332 nan 8.310 nan 0.000 0.498 347 L N 1.706 122.950 121.223 0.035 0.000 2.333 347 L HA 0.928 5.268 4.340 -0.000 0.000 0.263 347 L C -0.175 176.938 176.870 0.405 0.000 1.014 347 L CA -0.950 54.011 54.840 0.201 0.000 0.820 347 L CB 1.917 44.036 42.059 0.100 0.000 1.352 347 L HN 0.686 nan 8.230 nan 0.000 0.421 348 A N 1.690 124.709 122.820 0.331 0.000 2.572 348 A HA 0.803 5.123 4.320 -0.000 0.000 0.295 348 A C -1.516 176.196 177.584 0.214 0.000 1.072 348 A CA -0.447 51.767 52.037 0.295 0.000 0.691 348 A CB 2.267 21.439 19.000 0.286 0.000 1.291 348 A HN 0.736 nan 8.150 nan 0.000 0.404 349 Q N 0.425 120.344 119.800 0.197 0.000 2.522 349 Q HA 0.599 4.939 4.340 -0.000 0.000 0.285 349 Q C -1.522 174.594 176.000 0.195 0.000 0.982 349 Q CA -0.769 55.142 55.803 0.181 0.000 0.805 349 Q CB 1.546 30.377 28.738 0.155 0.000 1.457 349 Q HN 0.912 nan 8.270 nan 0.000 0.394 350 H N 1.405 120.509 119.070 0.057 0.000 2.699 350 H HA 0.259 4.815 4.556 -0.000 0.000 0.256 350 H C -2.332 173.012 175.328 0.027 0.000 1.376 350 H CA -2.187 53.870 56.048 0.014 0.000 1.549 350 H CB 1.661 31.439 29.762 0.027 0.000 1.686 350 H HN 0.513 nan 8.280 nan 0.000 0.550 351 P HA -0.186 nan 4.420 nan 0.000 0.216 351 P C 1.502 178.735 177.300 -0.111 0.000 1.150 351 P CA 1.974 65.090 63.100 0.026 0.000 0.843 351 P CB 0.192 31.899 31.700 0.012 0.000 0.787 352 A N 0.010 122.661 122.820 -0.282 0.000 1.917 352 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 352 A C 2.286 179.671 177.584 -0.332 0.000 1.182 352 A CA 2.625 54.482 52.037 -0.300 0.000 0.633 352 A CB -1.470 17.381 19.000 -0.248 0.000 0.819 352 A HN 0.383 nan 8.150 nan 0.000 0.448 353 S N -2.656 112.690 115.700 -0.590 0.000 2.524 353 S HA 0.372 4.841 4.470 -0.000 0.000 0.215 353 S C 1.236 175.755 174.600 -0.135 0.000 0.986 353 S CA 0.430 58.447 58.200 -0.304 0.000 0.911 353 S CB -0.066 62.973 63.200 -0.267 0.000 0.805 353 S HN 0.468 nan 8.310 nan 0.000 0.501 354 M N 1.090 120.626 119.600 -0.106 0.000 2.469 354 M HA 0.190 4.670 4.480 -0.000 0.000 0.199 354 M C 2.246 178.539 176.300 -0.012 0.000 1.656 354 M CA 0.761 56.047 55.300 -0.023 0.000 1.833 354 M CB -0.730 31.881 32.600 0.020 0.000 1.059 354 M HN 0.253 nan 8.290 nan 0.000 0.865 355 T N -0.770 113.789 114.554 0.009 0.000 2.680 355 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 355 T C 1.090 175.673 174.700 -0.195 0.000 1.033 355 T CA 1.646 63.701 62.100 -0.075 0.000 1.152 355 T CB -0.802 68.053 68.868 -0.022 0.000 0.859 355 T HN 0.435 nan 8.240 nan 0.000 0.452 356 H N 0.646 119.706 119.070 -0.016 0.000 2.472 356 H HA 0.411 4.967 4.556 0.000 0.000 0.287 356 H C 1.934 177.316 175.328 0.089 0.000 1.112 356 H CA 0.375 56.459 56.048 0.059 0.000 1.021 356 H CB 0.349 29.998 29.762 -0.188 0.000 1.635 356 H HN 0.597 nan 8.280 nan 0.000 0.559 357 S N 0.821 116.568 115.700 0.078 0.000 2.383 357 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 357 S C 1.821 176.438 174.600 0.028 0.000 1.026 357 S CA 0.981 59.194 58.200 0.021 0.000 0.981 357 S CB -0.285 62.901 63.200 -0.025 0.000 0.818 357 S HN 0.342 nan 8.310 nan 0.000 0.472 358 S N 0.492 116.187 115.700 -0.008 0.000 2.767 358 S HA 0.407 4.877 4.470 -0.000 0.000 0.253 358 S C -0.478 174.007 174.600 -0.193 0.000 1.082 358 S CA -0.907 57.239 58.200 -0.090 0.000 1.148 358 S CB -0.885 62.235 63.200 -0.134 0.000 0.808 358 S HN 0.495 nan 8.310 nan 0.000 0.466 359 Y N 1.474 121.729 120.300 -0.074 0.000 2.654 359 Y HA 0.579 5.129 4.550 0.000 0.000 0.327 359 Y C 1.247 177.111 175.900 -0.060 0.000 1.122 359 Y CA -0.977 57.076 58.100 -0.079 0.000 1.227 359 Y CB 0.649 39.035 38.460 -0.122 0.000 1.370 359 Y HN 0.246 nan 8.280 nan 0.000 0.528 360 T N -2.239 112.398 114.554 0.138 0.000 2.902 360 T HA 0.250 4.600 4.350 -0.000 0.000 0.280 360 T C -2.186 172.540 174.700 0.043 0.000 0.992 360 T CA -1.970 60.168 62.100 0.064 0.000 1.015 360 T CB 1.360 70.255 68.868 0.044 0.000 1.044 360 T HN 0.274 nan 8.240 nan 0.000 0.520 361 P HA -0.088 nan 4.420 nan 0.000 0.216 361 P C 1.146 178.442 177.300 -0.006 0.000 1.150 361 P CA 1.074 64.172 63.100 -0.003 0.000 0.843 361 P CB 0.079 31.779 31.700 -0.000 0.000 0.787 362 E N -0.496 119.709 120.200 0.009 0.000 2.072 362 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 362 E C 1.984 178.603 176.600 0.031 0.000 0.982 362 E CA 0.966 57.373 56.400 0.013 0.000 0.803 362 E CB -0.669 29.037 29.700 0.009 0.000 0.755 362 E HN 0.341 nan 8.360 nan 0.000 0.453 363 E N 0.091 120.318 120.200 0.044 0.000 2.204 363 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 363 E C 1.912 178.456 176.600 -0.094 0.000 0.989 363 E CA 0.574 57.016 56.400 0.070 0.000 0.824 363 E CB 0.122 29.921 29.700 0.165 0.000 0.756 363 E HN 0.071 nan 8.360 nan 0.000 0.477 364 R N -0.361 120.044 120.500 -0.160 0.000 2.090 364 R HA -0.013 4.327 4.340 -0.000 0.000 0.228 364 R C 2.251 178.477 176.300 -0.123 0.000 1.110 364 R CA 0.920 56.859 56.100 -0.267 0.000 0.973 364 R CB -0.097 30.074 30.300 -0.214 0.000 0.869 364 R HN 0.090 nan 8.270 nan 0.000 0.440 365 A N 0.321 123.121 122.820 -0.034 0.000 1.933 365 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 365 A C 1.813 179.437 177.584 0.066 0.000 1.175 365 A CA 1.662 53.701 52.037 0.002 0.000 0.628 365 A CB -0.690 18.316 19.000 0.010 0.000 0.814 365 A HN 0.343 nan 8.150 nan 0.000 0.444 366 H N -1.394 117.685 119.070 0.015 0.000 2.390 366 H HA -0.173 4.382 4.556 -0.000 0.000 0.298 366 H C 0.664 176.005 175.328 0.022 0.000 1.106 366 H CA 1.779 57.858 56.048 0.052 0.000 1.297 366 H CB -0.282 29.567 29.762 0.145 0.000 1.375 366 H HN 0.538 nan 8.280 nan 0.000 0.509 367 Y N -0.664 119.453 120.300 -0.306 0.000 2.532 367 Y HA 0.289 4.839 4.550 0.000 0.000 0.283 367 Y C 1.841 177.545 175.900 -0.327 0.000 1.181 367 Y CA 0.120 57.957 58.100 -0.438 0.000 1.256 367 Y CB 0.030 38.152 38.460 -0.564 0.000 1.112 367 Y HN 0.414 nan 8.280 nan 0.000 0.521 368 G N 0.595 109.333 108.800 -0.104 0.000 2.162 368 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 368 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 368 G C 0.083 174.926 174.900 -0.096 0.000 0.976 368 G CA 0.122 45.161 45.100 -0.101 0.000 0.655 368 G HN 0.355 nan 8.290 nan 0.000 0.533 369 I N 2.198 122.692 120.570 -0.127 0.000 2.307 369 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 369 I C 1.033 177.092 176.117 -0.096 0.000 1.054 369 I CA -0.343 60.870 61.300 -0.146 0.000 1.218 369 I CB 1.451 39.278 38.000 -0.288 0.000 1.398 369 I HN 0.176 nan 8.210 nan 0.000 0.475 370 S N 4.382 120.050 115.700 -0.053 0.000 2.566 370 S HA 0.023 4.493 4.470 -0.000 0.000 0.280 370 S C 1.390 175.978 174.600 -0.021 0.000 1.343 370 S CA -0.225 57.956 58.200 -0.032 0.000 1.036 370 S CB 0.745 63.933 63.200 -0.019 0.000 0.866 370 S HN 0.557 nan 8.310 nan 0.000 0.526 371 E N 3.056 123.253 120.200 -0.005 0.000 2.204 371 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 371 E C 1.627 178.293 176.600 0.111 0.000 0.989 371 E CA 1.188 57.610 56.400 0.037 0.000 0.824 371 E CB -0.588 29.126 29.700 0.024 0.000 0.756 371 E HN 0.808 nan 8.360 nan 0.000 0.477 372 G N 0.619 109.421 108.800 0.003 0.000 3.393 372 G HA2 0.148 4.108 3.960 -0.000 0.000 0.255 372 G HA3 0.148 4.108 3.960 -0.000 0.000 0.255 372 G C 0.270 175.021 174.900 -0.248 0.000 1.097 372 G CA -0.419 44.612 45.100 -0.114 0.000 0.780 372 G HN 0.108 nan 8.290 nan 0.000 0.540 373 L N 1.570 122.719 121.223 -0.123 0.000 2.361 373 L HA 0.569 4.908 4.340 -0.000 0.000 0.278 373 L C -0.653 176.080 176.870 -0.228 0.000 1.113 373 L CA -0.155 54.577 54.840 -0.181 0.000 0.849 373 L CB 1.301 43.326 42.059 -0.057 0.000 1.155 373 L HN -0.141 nan 8.230 nan 0.000 0.452 374 V N 6.307 125.898 119.914 -0.538 0.000 2.495 374 V HA 0.528 4.648 4.120 -0.000 0.000 0.298 374 V C -0.057 175.872 176.094 -0.275 0.000 1.031 374 V CA -0.703 61.293 62.300 -0.506 0.000 0.871 374 V CB 1.715 32.920 31.823 -1.029 0.000 0.988 374 V HN 0.771 nan 8.190 nan 0.000 0.432 375 R N 4.371 124.870 120.500 -0.002 0.000 2.393 375 R HA 0.722 5.062 4.340 -0.000 0.000 0.310 375 R C -1.562 174.861 176.300 0.204 0.000 0.968 375 R CA -0.609 55.571 56.100 0.134 0.000 0.867 375 R CB 1.170 31.566 30.300 0.161 0.000 1.124 375 R HN 0.658 nan 8.270 nan 0.000 0.450 376 L N 2.427 123.808 121.223 0.263 0.000 2.333 376 L HA 0.328 4.668 4.340 -0.000 0.000 0.280 376 L C -0.068 176.972 176.870 0.283 0.000 1.004 376 L CA -0.654 54.382 54.840 0.326 0.000 0.820 376 L CB 2.049 44.316 42.059 0.347 0.000 1.247 376 L HN 0.531 nan 8.230 nan 0.000 0.416 377 S N 2.926 118.782 115.700 0.260 0.000 2.464 377 S HA 0.361 4.831 4.470 -0.000 0.000 0.313 377 S C -0.169 174.534 174.600 0.172 0.000 1.078 377 S CA -0.605 57.674 58.200 0.132 0.000 1.096 377 S CB 0.214 63.410 63.200 -0.006 0.000 1.032 377 S HN 0.317 nan 8.310 nan 0.000 0.498 378 V N 5.907 125.946 119.914 0.209 0.000 2.479 378 V HA 0.392 4.512 4.120 -0.000 0.000 0.281 378 V C 1.431 177.648 176.094 0.205 0.000 1.031 378 V CA 0.182 62.594 62.300 0.187 0.000 1.038 378 V CB 0.432 32.369 31.823 0.191 0.000 0.981 378 V HN 0.886 nan 8.190 nan 0.000 0.478 379 G N 3.480 112.299 108.800 0.032 0.000 2.574 379 G HA2 0.484 4.444 3.960 -0.000 0.000 0.248 379 G HA3 0.484 4.444 3.960 -0.000 0.000 0.248 379 G C 0.453 175.305 174.900 -0.079 0.000 1.422 379 G CA -0.787 44.358 45.100 0.074 0.000 1.051 379 G HN 0.627 nan 8.290 nan 0.000 0.560 380 L N -0.270 120.844 121.223 -0.181 0.000 2.607 380 L HA 0.230 4.570 4.340 -0.000 0.000 0.228 380 L C 0.488 177.270 176.870 -0.146 0.000 1.123 380 L CA -0.029 54.672 54.840 -0.232 0.000 0.890 380 L CB -0.241 41.663 42.059 -0.259 0.000 1.103 380 L HN 0.359 nan 8.230 nan 0.000 0.468 381 E N 0.594 120.715 120.200 -0.132 0.000 2.425 381 E HA -0.055 4.295 4.350 -0.000 0.000 0.258 381 E C 0.149 176.696 176.600 -0.090 0.000 1.151 381 E CA -0.056 56.280 56.400 -0.108 0.000 0.958 381 E CB 0.287 29.913 29.700 -0.123 0.000 0.968 381 E HN -0.017 nan 8.360 nan 0.000 0.451 382 D N 0.938 121.295 120.400 -0.071 0.000 2.533 382 D HA -0.091 4.549 4.640 -0.000 0.000 0.236 382 D C 0.845 177.110 176.300 -0.058 0.000 1.137 382 D CA -0.071 53.894 54.000 -0.058 0.000 0.867 382 D CB 0.619 41.390 40.800 -0.048 0.000 1.170 382 D HN 0.320 nan 8.370 nan 0.000 0.474 383 I N 2.340 122.879 120.570 -0.052 0.000 2.394 383 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 383 I C 1.748 177.824 176.117 -0.069 0.000 1.136 383 I CA 0.766 62.034 61.300 -0.054 0.000 1.425 383 I CB -0.486 37.485 38.000 -0.049 0.000 1.079 383 I HN 0.217 nan 8.210 nan 0.000 0.425 384 D N 1.402 121.764 120.400 -0.063 0.000 2.144 384 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 384 D C 1.729 177.987 176.300 -0.070 0.000 0.984 384 D CA 1.411 55.367 54.000 -0.072 0.000 0.834 384 D CB -0.302 40.466 40.800 -0.053 0.000 0.955 384 D HN 0.414 nan 8.370 nan 0.000 0.465 385 D N 0.342 120.711 120.400 -0.053 0.000 2.117 385 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 385 D C 2.402 178.687 176.300 -0.026 0.000 0.982 385 D CA 0.355 54.330 54.000 -0.041 0.000 0.828 385 D CB -0.268 40.508 40.800 -0.039 0.000 0.967 385 D HN 0.252 nan 8.370 nan 0.000 0.464 386 L N 0.291 121.502 121.223 -0.020 0.000 2.056 386 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 386 L C 2.594 179.479 176.870 0.024 0.000 1.078 386 L CA 0.571 55.452 54.840 0.068 0.000 0.749 386 L CB -0.389 41.714 42.059 0.073 0.000 0.901 386 L HN 0.015 nan 8.230 nan 0.000 0.433 387 L N -0.186 120.955 121.223 -0.138 0.000 2.012 387 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 387 L C 2.900 179.599 176.870 -0.286 0.000 1.073 387 L CA 1.307 55.917 54.840 -0.383 0.000 0.748 387 L CB -0.740 41.035 42.059 -0.474 0.000 0.891 387 L HN 0.251 nan 8.230 nan 0.000 0.431 388 A N -0.376 122.354 122.820 -0.151 0.000 1.933 388 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 388 A C 1.986 179.543 177.584 -0.046 0.000 1.175 388 A CA 2.152 54.139 52.037 -0.084 0.000 0.628 388 A CB -0.557 18.412 19.000 -0.052 0.000 0.814 388 A HN 0.442 nan 8.150 nan 0.000 0.444 389 D N -0.795 119.595 120.400 -0.017 0.000 2.149 389 D HA -0.068 4.572 4.640 -0.000 0.000 0.201 389 D C 1.775 178.058 176.300 -0.028 0.000 0.972 389 D CA 1.269 55.275 54.000 0.010 0.000 0.835 389 D CB -0.007 40.853 40.800 0.100 0.000 0.966 389 D HN 0.140 nan 8.370 nan 0.000 0.476 390 V N 0.313 120.213 119.914 -0.023 0.000 2.453 390 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 390 V C 2.505 178.680 176.094 0.135 0.000 1.048 390 V CA 1.525 63.833 62.300 0.013 0.000 1.049 390 V CB -0.452 31.373 31.823 0.005 0.000 0.672 390 V HN 0.277 nan 8.190 nan 0.000 0.457 391 Q N -0.282 119.577 119.800 0.098 0.000 2.079 391 Q HA -0.254 4.086 4.340 -0.000 0.000 0.200 391 Q C 2.401 178.478 176.000 0.128 0.000 0.974 391 Q CA 1.706 57.633 55.803 0.207 0.000 0.840 391 Q CB -0.161 28.669 28.738 0.153 0.000 0.898 391 Q HN 0.630 nan 8.270 nan 0.000 0.430 392 Q N -0.056 119.778 119.800 0.056 0.000 2.123 392 Q HA -0.106 4.234 4.340 -0.000 0.000 0.199 392 Q C 1.634 177.644 176.000 0.017 0.000 0.966 392 Q CA 1.581 57.401 55.803 0.028 0.000 0.845 392 Q CB -0.119 28.618 28.738 -0.002 0.000 0.907 392 Q HN 0.422 nan 8.270 nan 0.000 0.439 393 A N 0.873 123.680 122.820 -0.021 0.000 1.930 393 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 393 A C 2.317 180.007 177.584 0.178 0.000 1.176 393 A CA 0.631 52.604 52.037 -0.105 0.000 0.632 393 A CB -0.512 18.136 19.000 -0.587 0.000 0.819 393 A HN 0.380 nan 8.150 nan 0.000 0.445 394 L N -0.394 121.025 121.223 0.328 0.000 2.012 394 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 394 L C 2.569 179.541 176.870 0.171 0.000 1.073 394 L CA 1.441 56.471 54.840 0.316 0.000 0.748 394 L CB -0.481 41.704 42.059 0.210 0.000 0.891 394 L HN 0.231 nan 8.230 nan 0.000 0.431 395 K N 0.307 120.777 120.400 0.116 0.000 2.032 395 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 395 K C 2.090 178.730 176.600 0.067 0.000 1.048 395 K CA 1.650 57.980 56.287 0.073 0.000 0.927 395 K CB -0.550 31.983 32.500 0.054 0.000 0.712 395 K HN 0.310 nan 8.250 nan 0.000 0.441 396 A N 1.423 124.282 122.820 0.066 0.000 2.172 396 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 396 A C 2.201 179.831 177.584 0.076 0.000 1.154 396 A CA 1.777 53.846 52.037 0.053 0.000 0.701 396 A CB -0.509 18.506 19.000 0.026 0.000 0.789 396 A HN 0.441 nan 8.150 nan 0.000 0.465 397 S N 0.178 115.948 115.700 0.117 0.000 2.406 397 S HA 0.305 4.775 4.470 -0.000 0.000 0.228 397 S C 1.342 175.986 174.600 0.074 0.000 1.020 397 S CA 0.597 58.876 58.200 0.132 0.000 0.965 397 S CB -0.762 62.549 63.200 0.185 0.000 0.798 397 S HN 0.939 nan 8.310 nan 0.000 0.488 398 A N 0.000 122.854 122.820 0.057 0.000 2.254 398 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 398 A CA 0.000 52.059 52.037 0.036 0.000 0.836 398 A CB 0.000 19.017 19.000 0.029 0.000 0.831 398 A HN 0.000 nan 8.150 nan 0.000 0.486