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 4ald_1_A DATA FIRST_RESID 1 DATA SEQUENCE PYQYPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKFSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGITFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFVSN HAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.416 177.300 0.193 0.000 1.155 1 P CA 0.000 63.181 63.100 0.135 0.000 0.800 1 P CB 0.000 31.775 31.700 0.125 0.000 0.726 2 Y N 0.496 120.821 120.300 0.042 0.000 2.399 2 Y HA 0.364 4.913 4.550 -0.002 0.000 0.327 2 Y C -0.964 174.920 175.900 -0.026 0.000 1.111 2 Y CA -0.608 57.484 58.100 -0.013 0.000 1.047 2 Y CB 1.956 40.417 38.460 0.001 0.000 1.259 2 Y HN 0.287 nan 8.280 nan 0.000 0.434 3 Q N 4.773 124.337 119.800 -0.394 0.000 2.257 3 Q HA 0.142 4.480 4.340 -0.002 0.000 0.273 3 Q C -1.673 173.941 176.000 -0.644 0.000 1.153 3 Q CA 0.750 56.278 55.803 -0.457 0.000 0.922 3 Q CB -0.064 28.356 28.738 -0.529 0.000 1.242 3 Q HN 0.574 nan 8.270 nan 0.000 0.409 4 Y N 2.694 122.915 120.300 -0.131 0.000 2.748 4 Y HA 0.255 4.804 4.550 -0.002 0.000 0.359 4 Y C -1.844 173.982 175.900 -0.124 0.000 1.030 4 Y CA -2.789 55.271 58.100 -0.067 0.000 1.169 4 Y CB 0.622 39.079 38.460 -0.006 0.000 1.127 4 Y HN 0.635 nan 8.280 nan 0.000 0.644 5 P HA -0.139 nan 4.420 nan 0.000 0.257 5 P C 0.766 178.037 177.300 -0.048 0.000 1.144 5 P CA 0.621 63.669 63.100 -0.086 0.000 0.761 5 P CB 1.056 32.700 31.700 -0.094 0.000 0.734 6 A N 4.331 127.118 122.820 -0.055 0.000 1.940 6 A HA -0.054 4.265 4.320 -0.002 0.000 0.219 6 A C 1.131 178.700 177.584 -0.025 0.000 1.176 6 A CA 1.183 53.211 52.037 -0.014 0.000 0.631 6 A CB -0.382 18.633 19.000 0.025 0.000 0.814 6 A HN 0.594 nan 8.150 nan 0.000 0.446 7 L N -1.875 119.311 121.223 -0.062 0.000 2.415 7 L HA 0.422 4.761 4.340 -0.002 0.000 0.256 7 L C 0.214 177.018 176.870 -0.111 0.000 1.010 7 L CA -0.564 54.221 54.840 -0.092 0.000 0.826 7 L CB 2.501 44.468 42.059 -0.153 0.000 1.405 7 L HN 0.246 nan 8.230 nan 0.000 0.410 8 T N -2.789 111.705 114.554 -0.101 0.000 2.897 8 T HA 0.438 4.787 4.350 -0.002 0.000 0.278 8 T C -2.220 172.405 174.700 -0.124 0.000 0.981 8 T CA -1.838 60.206 62.100 -0.093 0.000 0.973 8 T CB 1.706 70.537 68.868 -0.061 0.000 1.092 8 T HN 0.280 nan 8.240 nan 0.000 0.543 9 P HA -0.033 nan 4.420 nan 0.000 0.216 9 P C 1.209 178.460 177.300 -0.082 0.000 1.153 9 P CA 1.022 64.064 63.100 -0.098 0.000 0.848 9 P CB 0.021 31.682 31.700 -0.065 0.000 0.787 10 E N -0.177 119.988 120.200 -0.059 0.000 2.085 10 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 10 E C 2.106 178.680 176.600 -0.044 0.000 0.994 10 E CA 1.352 57.728 56.400 -0.040 0.000 0.801 10 E CB -0.985 28.699 29.700 -0.027 0.000 0.743 10 E HN 0.412 nan 8.360 nan 0.000 0.453 11 Q N 0.148 119.909 119.800 -0.064 0.000 2.230 11 Q HA -0.045 4.294 4.340 -0.002 0.000 0.202 11 Q C 1.873 177.811 176.000 -0.102 0.000 0.963 11 Q CA 0.904 56.670 55.803 -0.061 0.000 0.866 11 Q CB -0.042 28.659 28.738 -0.062 0.000 0.931 11 Q HN 0.128 nan 8.270 nan 0.000 0.452 12 K N 0.513 120.781 120.400 -0.220 0.000 2.147 12 K HA -0.164 4.155 4.320 -0.002 0.000 0.205 12 K C 1.955 178.549 176.600 -0.010 0.000 1.049 12 K CA 0.960 57.005 56.287 -0.403 0.000 0.936 12 K CB 0.114 32.172 32.500 -0.737 0.000 0.722 12 K HN -0.121 nan 8.250 nan 0.000 0.446 13 K N 1.565 121.965 120.400 0.000 0.000 2.076 13 K HA -0.130 4.189 4.320 -0.002 0.000 0.204 13 K C 1.803 178.444 176.600 0.068 0.000 1.051 13 K CA 1.555 57.870 56.287 0.047 0.000 0.949 13 K CB -0.093 32.414 32.500 0.011 0.000 0.726 13 K HN 0.176 nan 8.250 nan 0.000 0.443 14 E N 0.128 120.358 120.200 0.050 0.000 2.077 14 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 14 E C 1.980 178.638 176.600 0.096 0.000 0.989 14 E CA 1.186 57.622 56.400 0.060 0.000 0.800 14 E CB -0.141 29.587 29.700 0.047 0.000 0.746 14 E HN 0.304 nan 8.360 nan 0.000 0.452 15 L N 0.706 122.007 121.223 0.129 0.000 2.079 15 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 15 L C 2.809 179.795 176.870 0.192 0.000 1.081 15 L CA 1.492 56.438 54.840 0.176 0.000 0.752 15 L CB -0.394 41.817 42.059 0.253 0.000 0.896 15 L HN 0.208 nan 8.230 nan 0.000 0.433 16 S N -1.029 114.816 115.700 0.241 0.000 2.446 16 S HA -0.126 4.343 4.470 -0.002 0.000 0.225 16 S C 1.555 176.330 174.600 0.292 0.000 1.016 16 S CA 0.803 59.157 58.200 0.256 0.000 0.943 16 S CB -0.140 63.226 63.200 0.277 0.000 0.786 16 S HN 0.368 nan 8.310 nan 0.000 0.508 17 D N 1.874 122.371 120.400 0.161 0.000 2.103 17 D HA 0.013 4.652 4.640 -0.002 0.000 0.199 17 D C 1.989 178.354 176.300 0.108 0.000 0.978 17 D CA 1.252 55.321 54.000 0.116 0.000 0.829 17 D CB -0.390 40.447 40.800 0.061 0.000 0.981 17 D HN 0.460 nan 8.370 nan 0.000 0.464 18 I N 1.433 122.053 120.570 0.084 0.000 2.315 18 I HA -0.210 3.959 4.170 -0.002 0.000 0.248 18 I C 2.551 178.668 176.117 -0.001 0.000 1.117 18 I CA 0.775 62.107 61.300 0.053 0.000 1.404 18 I CB -0.332 37.713 38.000 0.075 0.000 1.071 18 I HN -0.098 nan 8.210 nan 0.000 0.419 19 A N 0.569 123.389 122.820 -0.001 0.000 1.908 19 A HA -0.273 4.046 4.320 -0.002 0.000 0.218 19 A C 2.057 179.534 177.584 -0.178 0.000 1.181 19 A CA 1.927 53.898 52.037 -0.109 0.000 0.627 19 A CB -1.053 17.893 19.000 -0.089 0.000 0.818 19 A HN 0.421 nan 8.150 nan 0.000 0.445 20 H N -0.459 118.579 119.070 -0.054 0.000 2.353 20 H HA -0.070 4.485 4.556 -0.002 0.000 0.300 20 H C 2.389 177.684 175.328 -0.055 0.000 1.090 20 H CA 1.992 58.012 56.048 -0.046 0.000 1.327 20 H CB -0.053 29.696 29.762 -0.022 0.000 1.383 20 H HN 0.476 nan 8.280 nan 0.000 0.508 21 R N 0.119 120.646 120.500 0.045 0.000 2.081 21 R HA -0.086 4.253 4.340 -0.002 0.000 0.235 21 R C 2.287 178.547 176.300 -0.067 0.000 1.131 21 R CA 1.540 57.639 56.100 -0.000 0.000 0.960 21 R CB -0.436 29.868 30.300 0.007 0.000 0.856 21 R HN 0.293 nan 8.270 nan 0.000 0.436 22 I N 1.006 121.497 120.570 -0.132 0.000 2.087 22 I HA -0.239 3.930 4.170 -0.002 0.000 0.240 22 I C 1.780 177.771 176.117 -0.210 0.000 1.054 22 I CA 1.549 62.711 61.300 -0.229 0.000 1.311 22 I CB -0.247 37.505 38.000 -0.414 0.000 1.024 22 I HN 0.099 nan 8.210 nan 0.000 0.402 23 V N -1.354 118.443 119.914 -0.194 0.000 2.933 23 V HA 0.631 4.750 4.120 -0.002 0.000 0.374 23 V C 0.620 176.655 176.094 -0.098 0.000 1.321 23 V CA -0.792 61.403 62.300 -0.177 0.000 1.290 23 V CB -0.801 30.899 31.823 -0.205 0.000 1.346 23 V HN 0.203 nan 8.190 nan 0.000 0.560 24 A N 2.267 125.049 122.820 -0.063 0.000 2.507 24 A HA 0.512 4.831 4.320 -0.002 0.000 0.235 24 A C -1.972 175.610 177.584 -0.003 0.000 1.070 24 A CA -0.705 51.325 52.037 -0.012 0.000 0.768 24 A CB -0.571 18.429 19.000 -0.000 0.000 1.011 24 A HN 0.559 nan 8.150 nan 0.000 0.502 25 P HA 0.193 nan 4.420 nan 0.000 0.261 25 P C 1.024 178.343 177.300 0.031 0.000 1.183 25 P CA 1.744 64.859 63.100 0.026 0.000 0.761 25 P CB 0.427 32.144 31.700 0.029 0.000 0.785 26 G N 2.327 111.156 108.800 0.048 0.000 2.268 26 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.240 26 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.240 26 G C 0.099 175.057 174.900 0.096 0.000 1.010 26 G CA -0.157 44.983 45.100 0.068 0.000 0.618 26 G HN 0.579 nan 8.290 nan 0.000 0.516 27 K N 1.012 121.434 120.400 0.037 0.000 2.090 27 K HA 0.693 5.012 4.320 -0.002 0.000 0.249 27 K C 0.467 176.946 176.600 -0.201 0.000 0.995 27 K CA 0.041 56.322 56.287 -0.010 0.000 0.914 27 K CB 1.834 34.299 32.500 -0.057 0.000 1.057 27 K HN 0.641 nan 8.250 nan 0.000 0.462 28 G N 0.380 108.844 108.800 -0.560 0.000 2.921 28 G HA2 0.640 4.598 3.960 -0.002 0.000 0.291 28 G HA3 0.640 4.598 3.960 -0.002 0.000 0.291 28 G C -1.246 173.102 174.900 -0.920 0.000 1.370 28 G CA -0.904 43.313 45.100 -1.471 0.000 0.847 28 G HN 0.427 nan 8.290 nan 0.000 0.532 29 I N 0.351 120.411 120.570 -0.850 0.000 2.433 29 I HA 0.354 4.523 4.170 -0.002 0.000 0.292 29 I C -0.631 175.430 176.117 -0.094 0.000 1.001 29 I CA -0.777 60.339 61.300 -0.307 0.000 1.119 29 I CB 2.109 39.995 38.000 -0.191 0.000 1.289 29 I HN 0.370 nan 8.210 nan 0.000 0.438 30 L N 6.824 128.080 121.223 0.055 0.000 2.290 30 L HA 0.627 4.966 4.340 -0.002 0.000 0.284 30 L C 0.191 177.109 176.870 0.080 0.000 1.078 30 L CA 0.057 54.977 54.840 0.132 0.000 0.815 30 L CB 0.968 43.105 42.059 0.129 0.000 1.162 30 L HN 0.689 nan 8.230 nan 0.000 0.435 31 A N 5.006 127.886 122.820 0.100 0.000 2.798 31 A HA 0.661 4.980 4.320 -0.002 0.000 0.316 31 A C 0.686 178.288 177.584 0.029 0.000 1.506 31 A CA 0.119 52.202 52.037 0.078 0.000 1.162 31 A CB -0.363 18.702 19.000 0.109 0.000 1.138 31 A HN 1.123 nan 8.150 nan 0.000 0.532 32 A N 2.287 125.095 122.820 -0.020 0.000 2.610 32 A HA 0.361 4.680 4.320 -0.002 0.000 0.286 32 A C 0.663 178.223 177.584 -0.039 0.000 1.306 32 A CA 0.363 52.357 52.037 -0.072 0.000 0.942 32 A CB -0.101 18.796 19.000 -0.172 0.000 1.112 32 A HN 0.677 nan 8.150 nan 0.000 0.527 33 D N -0.821 119.581 120.400 0.003 0.000 2.395 33 D HA 0.096 4.735 4.640 -0.002 0.000 0.213 33 D C -0.305 176.010 176.300 0.024 0.000 1.110 33 D CA -0.215 53.823 54.000 0.063 0.000 0.835 33 D CB -0.368 40.477 40.800 0.076 0.000 0.965 33 D HN 0.228 nan 8.370 nan 0.000 0.505 34 E N 1.381 121.543 120.200 -0.063 0.000 2.975 34 E HA -0.011 4.337 4.350 -0.002 0.000 0.269 34 E C 0.662 177.001 176.600 -0.434 0.000 0.905 34 E CA 0.334 56.636 56.400 -0.162 0.000 0.967 34 E CB 0.246 29.868 29.700 -0.130 0.000 0.925 34 E HN 0.361 nan 8.360 nan 0.000 0.507 35 S N 1.760 117.155 115.700 -0.508 0.000 2.617 35 S HA 0.063 4.531 4.470 -0.002 0.000 0.255 35 S C 1.175 175.389 174.600 -0.643 0.000 1.318 35 S CA -0.232 57.397 58.200 -0.951 0.000 0.978 35 S CB 0.881 63.853 63.200 -0.378 0.000 0.961 35 S HN 0.520 nan 8.310 nan 0.000 0.582 36 T N 1.006 115.209 114.554 -0.584 0.000 2.746 36 T HA 0.016 4.365 4.350 -0.002 0.000 0.267 36 T C 1.966 176.576 174.700 -0.150 0.000 1.039 36 T CA 1.629 63.571 62.100 -0.263 0.000 1.142 36 T CB -1.088 67.722 68.868 -0.098 0.000 0.866 36 T HN 0.843 nan 8.240 nan 0.000 0.444 37 G N 1.004 109.723 108.800 -0.134 0.000 2.484 37 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.218 37 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.218 37 G C 1.833 176.658 174.900 -0.124 0.000 1.130 37 G CA 1.070 46.109 45.100 -0.103 0.000 0.784 37 G HN 0.621 nan 8.290 nan 0.000 0.543 38 S N 0.331 115.933 115.700 -0.163 0.000 2.406 38 S HA 0.061 4.530 4.470 -0.002 0.000 0.224 38 S C 2.178 176.711 174.600 -0.112 0.000 1.030 38 S CA 0.565 58.681 58.200 -0.140 0.000 0.958 38 S CB -0.133 62.973 63.200 -0.156 0.000 0.811 38 S HN 0.160 nan 8.310 nan 0.000 0.489 39 I N 2.483 122.979 120.570 -0.123 0.000 2.546 39 I HA 0.077 4.246 4.170 -0.002 0.000 0.255 39 I C 2.435 178.522 176.117 -0.049 0.000 1.163 39 I CA 0.754 62.013 61.300 -0.068 0.000 1.457 39 I CB -0.572 37.397 38.000 -0.051 0.000 1.092 39 I HN 0.323 nan 8.210 nan 0.000 0.434 40 A N 0.041 122.826 122.820 -0.059 0.000 1.877 40 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 40 A C 2.374 179.928 177.584 -0.051 0.000 1.186 40 A CA 1.460 53.471 52.037 -0.044 0.000 0.620 40 A CB -0.598 18.378 19.000 -0.041 0.000 0.822 40 A HN 0.272 nan 8.150 nan 0.000 0.443 41 K N -0.278 120.086 120.400 -0.060 0.000 2.147 41 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 41 K C 2.186 178.749 176.600 -0.061 0.000 1.049 41 K CA 1.367 57.617 56.287 -0.061 0.000 0.936 41 K CB -0.205 32.253 32.500 -0.070 0.000 0.722 41 K HN 0.455 nan 8.250 nan 0.000 0.446 42 R N 0.055 120.518 120.500 -0.061 0.000 2.062 42 R HA 0.065 4.404 4.340 -0.002 0.000 0.229 42 R C 2.393 178.648 176.300 -0.075 0.000 1.128 42 R CA 0.860 56.923 56.100 -0.062 0.000 0.960 42 R CB -0.228 30.040 30.300 -0.053 0.000 0.855 42 R HN 0.089 nan 8.270 nan 0.000 0.432 43 L N 0.387 121.566 121.223 -0.073 0.000 2.191 43 L HA -0.200 4.139 4.340 -0.002 0.000 0.212 43 L C 2.402 179.211 176.870 -0.103 0.000 1.103 43 L CA 1.109 55.894 54.840 -0.091 0.000 0.769 43 L CB -0.381 41.648 42.059 -0.049 0.000 0.908 43 L HN 0.245 nan 8.230 nan 0.000 0.438 44 Q N 0.067 119.820 119.800 -0.079 0.000 2.096 44 Q HA -0.232 4.107 4.340 -0.002 0.000 0.204 44 Q C 2.503 178.454 176.000 -0.081 0.000 0.982 44 Q CA 2.198 57.956 55.803 -0.075 0.000 0.850 44 Q CB -0.123 28.580 28.738 -0.059 0.000 0.901 44 Q HN 0.576 nan 8.270 nan 0.000 0.422 45 S N 0.409 116.064 115.700 -0.075 0.000 2.407 45 S HA -0.193 4.276 4.470 -0.002 0.000 0.235 45 S C 1.453 176.004 174.600 -0.082 0.000 1.036 45 S CA 1.455 59.615 58.200 -0.066 0.000 1.013 45 S CB -0.602 62.566 63.200 -0.053 0.000 0.820 45 S HN 0.569 nan 8.310 nan 0.000 0.476 46 I N -3.024 117.474 120.570 -0.119 0.000 3.762 46 I HA 0.564 4.733 4.170 -0.002 0.000 0.333 46 I C 0.806 176.810 176.117 -0.188 0.000 1.566 46 I CA -0.342 60.863 61.300 -0.158 0.000 1.129 46 I CB -0.369 37.502 38.000 -0.216 0.000 1.218 46 I HN 0.227 nan 8.210 nan 0.000 0.456 47 G N 2.328 111.044 108.800 -0.140 0.000 2.332 47 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.277 47 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.277 47 G C -0.062 174.744 174.900 -0.158 0.000 0.884 47 G CA 0.944 45.968 45.100 -0.127 0.000 1.251 47 G HN 0.557 nan 8.290 nan 0.000 0.462 48 T N 0.922 115.371 114.554 -0.175 0.000 2.876 48 T HA 0.434 4.783 4.350 -0.002 0.000 0.289 48 T C -0.041 174.592 174.700 -0.113 0.000 1.014 48 T CA -0.829 61.156 62.100 -0.192 0.000 0.986 48 T CB 1.884 70.554 68.868 -0.330 0.000 1.021 48 T HN 0.297 nan 8.240 nan 0.000 0.458 49 E N 2.357 122.511 120.200 -0.077 0.000 2.384 49 E HA 0.023 4.372 4.350 -0.002 0.000 0.266 49 E C 0.094 176.691 176.600 -0.006 0.000 1.012 49 E CA -0.170 56.208 56.400 -0.037 0.000 0.901 49 E CB 0.540 30.226 29.700 -0.024 0.000 0.967 49 E HN 0.468 nan 8.360 nan 0.000 0.435 50 N N 2.558 121.257 118.700 -0.000 0.000 2.663 50 N HA -0.009 4.730 4.740 -0.002 0.000 0.250 50 N C -0.813 174.719 175.510 0.036 0.000 1.129 50 N CA 0.002 53.064 53.050 0.020 0.000 0.995 50 N CB 0.137 38.625 38.487 0.002 0.000 1.324 50 N HN 0.430 nan 8.380 nan 0.000 0.512 51 T N -1.107 113.483 114.554 0.060 0.000 2.676 51 T HA 0.361 4.710 4.350 -0.002 0.000 0.269 51 T C 0.650 175.409 174.700 0.098 0.000 0.952 51 T CA -0.600 61.540 62.100 0.067 0.000 1.040 51 T CB 1.315 70.218 68.868 0.059 0.000 1.352 51 T HN 0.295 nan 8.240 nan 0.000 0.554 52 E N -0.375 119.887 120.200 0.104 0.000 2.162 52 E HA 0.034 4.383 4.350 -0.002 0.000 0.193 52 E C 1.825 178.514 176.600 0.148 0.000 0.953 52 E CA 0.293 56.766 56.400 0.123 0.000 0.849 52 E CB 0.079 29.843 29.700 0.107 0.000 0.810 52 E HN 0.665 nan 8.360 nan 0.000 0.470 53 E N 1.276 121.557 120.200 0.135 0.000 2.051 53 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 53 E C 1.747 178.490 176.600 0.238 0.000 0.991 53 E CA 1.578 58.078 56.400 0.166 0.000 0.799 53 E CB -0.234 29.540 29.700 0.123 0.000 0.748 53 E HN 0.163 nan 8.360 nan 0.000 0.449 54 N N 0.331 119.162 118.700 0.218 0.000 2.149 54 N HA -0.127 4.612 4.740 -0.002 0.000 0.188 54 N C 1.800 177.546 175.510 0.394 0.000 1.019 54 N CA 1.085 54.333 53.050 0.330 0.000 0.857 54 N CB -0.215 38.417 38.487 0.243 0.000 0.997 54 N HN 0.186 nan 8.380 nan 0.000 0.426 55 R N 0.473 121.137 120.500 0.275 0.000 2.092 55 R HA 0.052 4.391 4.340 -0.002 0.000 0.231 55 R C 2.214 178.661 176.300 0.246 0.000 1.119 55 R CA 0.623 56.877 56.100 0.256 0.000 0.970 55 R CB -0.095 30.311 30.300 0.178 0.000 0.864 55 R HN 0.194 nan 8.270 nan 0.000 0.440 56 R N -0.068 120.588 120.500 0.259 0.000 2.120 56 R HA -0.149 4.190 4.340 -0.002 0.000 0.234 56 R C 1.980 178.441 176.300 0.268 0.000 1.123 56 R CA 1.327 57.605 56.100 0.295 0.000 0.975 56 R CB -0.168 30.291 30.300 0.265 0.000 0.866 56 R HN 0.159 nan 8.270 nan 0.000 0.446 57 F N 0.067 120.101 119.950 0.141 0.000 2.128 57 F HA -0.215 4.311 4.527 -0.002 0.000 0.295 57 F C 2.034 177.769 175.800 -0.108 0.000 1.100 57 F CA 1.347 59.393 58.000 0.076 0.000 1.260 57 F CB -0.649 38.448 39.000 0.163 0.000 1.009 57 F HN 0.015 nan 8.300 nan 0.000 0.476 58 Y N 1.342 121.578 120.300 -0.106 0.000 2.151 58 Y HA -0.259 4.290 4.550 -0.001 0.000 0.284 58 Y C 2.512 178.121 175.900 -0.486 0.000 1.166 58 Y CA 2.025 59.836 58.100 -0.483 0.000 1.163 58 Y CB -0.714 37.569 38.460 -0.295 0.000 0.974 58 Y HN -0.047 nan 8.280 nan 0.000 0.511 59 R N 0.504 120.584 120.500 -0.700 0.000 2.081 59 R HA -0.153 4.186 4.340 -0.002 0.000 0.235 59 R C 2.503 178.303 176.300 -0.835 0.000 1.131 59 R CA 1.738 57.370 56.100 -0.780 0.000 0.960 59 R CB -0.842 29.126 30.300 -0.553 0.000 0.856 59 R HN 0.592 nan 8.270 nan 0.000 0.436 60 Q N 0.044 119.488 119.800 -0.593 0.000 2.096 60 Q HA -0.181 4.157 4.340 -0.002 0.000 0.204 60 Q C 1.822 177.513 176.000 -0.515 0.000 0.982 60 Q CA 1.949 57.510 55.803 -0.403 0.000 0.850 60 Q CB -0.130 28.532 28.738 -0.128 0.000 0.901 60 Q HN 0.351 nan 8.270 nan 0.000 0.422 61 L N -1.132 119.666 121.223 -0.708 0.000 2.156 61 L HA -0.045 4.294 4.340 -0.002 0.000 0.208 61 L C 1.755 178.306 176.870 -0.533 0.000 1.095 61 L CA 1.403 55.874 54.840 -0.616 0.000 0.770 61 L CB -0.467 41.206 42.059 -0.644 0.000 0.914 61 L HN 0.168 nan 8.230 nan 0.000 0.439 62 L N -0.479 120.324 121.223 -0.699 0.000 2.072 62 L HA -0.071 4.268 4.340 -0.002 0.000 0.205 62 L C 2.288 178.869 176.870 -0.481 0.000 1.079 62 L CA 1.047 55.450 54.840 -0.729 0.000 0.752 62 L CB -0.751 40.735 42.059 -0.955 0.000 0.906 62 L HN 0.248 nan 8.230 nan 0.000 0.436 63 L N -0.229 120.730 121.223 -0.441 0.000 2.610 63 L HA 0.017 4.356 4.340 -0.002 0.000 0.232 63 L C 1.332 178.121 176.870 -0.135 0.000 1.149 63 L CA 0.772 55.446 54.840 -0.276 0.000 0.872 63 L CB -0.649 41.189 42.059 -0.368 0.000 0.992 63 L HN 0.427 nan 8.230 nan 0.000 0.447 64 T N -4.609 109.869 114.554 -0.128 0.000 3.262 64 T HA 0.445 4.794 4.350 -0.002 0.000 0.300 64 T C 0.626 175.303 174.700 -0.038 0.000 0.959 64 T CA 0.074 62.136 62.100 -0.063 0.000 0.936 64 T CB 0.227 69.060 68.868 -0.058 0.000 1.169 64 T HN 0.084 nan 8.240 nan 0.000 0.532 65 A N 2.390 125.201 122.820 -0.016 0.000 2.504 65 A HA 0.450 4.769 4.320 -0.002 0.000 0.242 65 A C 0.653 178.253 177.584 0.027 0.000 1.100 65 A CA 0.195 52.254 52.037 0.037 0.000 0.786 65 A CB -0.292 18.807 19.000 0.165 0.000 1.050 65 A HN 0.765 nan 8.150 nan 0.000 0.512 66 D N -0.779 119.630 120.400 0.016 0.000 2.398 66 D HA 0.224 4.863 4.640 -0.002 0.000 0.264 66 D C -0.142 176.160 176.300 0.003 0.000 1.263 66 D CA -0.080 53.924 54.000 0.006 0.000 1.037 66 D CB 0.209 41.012 40.800 0.004 0.000 1.101 66 D HN 0.352 nan 8.370 nan 0.000 0.551 67 D N -1.553 118.848 120.400 0.001 0.000 2.363 67 D HA -0.000 4.639 4.640 -0.002 0.000 0.226 67 D C 1.492 177.787 176.300 -0.008 0.000 1.020 67 D CA 0.275 54.276 54.000 0.000 0.000 0.892 67 D CB -0.108 40.694 40.800 0.003 0.000 0.900 67 D HN 0.309 nan 8.370 nan 0.000 0.531 68 R N -0.142 120.348 120.500 -0.018 0.000 2.235 68 R HA 0.021 4.360 4.340 -0.002 0.000 0.213 68 R C 1.950 178.222 176.300 -0.046 0.000 1.059 68 R CA 0.164 56.247 56.100 -0.028 0.000 0.997 68 R CB 0.092 30.370 30.300 -0.037 0.000 0.884 68 R HN 0.020 nan 8.270 nan 0.000 0.462 69 V N 0.824 120.706 119.914 -0.053 0.000 3.052 69 V HA -0.099 4.020 4.120 -0.002 0.000 0.254 69 V C 1.279 177.367 176.094 -0.011 0.000 1.100 69 V CA 1.143 63.404 62.300 -0.066 0.000 1.112 69 V CB -0.246 31.537 31.823 -0.067 0.000 0.738 69 V HN 0.404 nan 8.190 nan 0.000 0.469 70 N N 1.416 120.116 118.700 -0.000 0.000 2.018 70 N HA -0.160 4.579 4.740 -0.002 0.000 0.196 70 N C -0.810 174.709 175.510 0.014 0.000 1.043 70 N CA 1.841 54.898 53.050 0.011 0.000 0.856 70 N CB -1.167 37.327 38.487 0.010 0.000 1.042 70 N HN 0.452 nan 8.380 nan 0.000 0.423 71 P HA 0.039 nan 4.420 nan 0.000 0.226 71 P C 0.813 178.130 177.300 0.028 0.000 1.153 71 P CA 0.894 64.003 63.100 0.015 0.000 0.777 71 P CB -0.090 31.616 31.700 0.011 0.000 0.794 72 C N -0.795 118.526 119.300 0.035 0.000 2.468 72 C HA 0.109 4.568 4.460 -0.002 0.000 0.277 72 C C 1.214 176.285 174.990 0.135 0.000 1.400 72 C CA 0.179 59.246 59.018 0.083 0.000 1.770 72 C CB -0.857 26.904 27.740 0.036 0.000 1.905 72 C HN 0.107 nan 8.230 nan 0.000 0.519 73 I N 1.473 122.085 120.570 0.071 0.000 2.437 73 I HA 0.244 4.413 4.170 -0.002 0.000 0.279 73 I C 1.321 177.431 176.117 -0.012 0.000 1.028 73 I CA 0.069 61.402 61.300 0.055 0.000 1.142 73 I CB 0.522 38.585 38.000 0.105 0.000 1.266 73 I HN 0.207 nan 8.210 nan 0.000 0.461 74 G N 4.400 113.149 108.800 -0.086 0.000 2.650 74 G HA2 0.339 4.298 3.960 -0.002 0.000 0.214 74 G HA3 0.339 4.298 3.960 -0.002 0.000 0.214 74 G C 0.644 175.508 174.900 -0.059 0.000 1.136 74 G CA 0.514 45.563 45.100 -0.084 0.000 0.789 74 G HN 0.730 nan 8.290 nan 0.000 0.536 75 G N -1.973 106.806 108.800 -0.035 0.000 2.489 75 G HA2 0.445 4.404 3.960 -0.002 0.000 0.291 75 G HA3 0.445 4.404 3.960 -0.002 0.000 0.291 75 G C -2.175 172.809 174.900 0.140 0.000 1.487 75 G CA -0.432 44.727 45.100 0.098 0.000 0.795 75 G HN 0.426 nan 8.290 nan 0.000 0.513 76 V N 1.022 121.053 119.914 0.197 0.000 2.525 76 V HA 0.419 4.538 4.120 -0.002 0.000 0.299 76 V C -0.102 176.011 176.094 0.032 0.000 1.034 76 V CA -0.557 61.791 62.300 0.079 0.000 0.863 76 V CB 1.514 33.329 31.823 -0.012 0.000 0.999 76 V HN 0.667 nan 8.190 nan 0.000 0.423 77 I N 5.947 126.537 120.570 0.034 0.000 2.337 77 I HA 0.324 4.493 4.170 -0.002 0.000 0.291 77 I C -0.171 175.891 176.117 -0.093 0.000 1.046 77 I CA 0.009 61.260 61.300 -0.082 0.000 1.324 77 I CB 0.492 38.502 38.000 0.018 0.000 1.409 77 I HN 0.339 nan 8.210 nan 0.000 0.494 78 L N 5.804 126.933 121.223 -0.157 0.000 2.343 78 L HA 0.406 4.745 4.340 -0.002 0.000 0.275 78 L C -0.105 176.727 176.870 -0.064 0.000 1.056 78 L CA -0.696 54.076 54.840 -0.114 0.000 0.804 78 L CB 1.050 43.010 42.059 -0.164 0.000 1.203 78 L HN 0.407 nan 8.230 nan 0.000 0.440 79 F N 2.303 122.179 119.950 -0.124 0.000 2.538 79 F HA 0.020 4.547 4.527 -0.002 0.000 0.371 79 F C 1.848 177.619 175.800 -0.048 0.000 1.087 79 F CA 0.304 58.265 58.000 -0.064 0.000 1.250 79 F CB 0.210 39.200 39.000 -0.017 0.000 1.110 79 F HN 0.507 nan 8.300 nan 0.000 0.570 80 H N 4.001 122.618 119.070 -0.755 0.000 2.272 80 H HA -0.302 4.253 4.556 -0.002 0.000 0.289 80 H C 1.933 177.179 175.328 -0.137 0.000 1.100 80 H CA 2.597 58.362 56.048 -0.472 0.000 1.209 80 H CB -0.229 29.217 29.762 -0.527 0.000 1.348 80 H HN 0.891 nan 8.280 nan 0.000 0.481 81 E N -0.442 119.692 120.200 -0.110 0.000 2.086 81 E HA -0.192 4.156 4.350 -0.002 0.000 0.205 81 E C 1.995 178.659 176.600 0.107 0.000 1.027 81 E CA 2.477 58.969 56.400 0.154 0.000 0.830 81 E CB -0.111 29.841 29.700 0.420 0.000 0.751 81 E HN 0.554 nan 8.360 nan 0.000 0.456 82 T N 1.230 115.863 114.554 0.133 0.000 2.995 82 T HA -0.070 4.278 4.350 -0.002 0.000 0.269 82 T C 1.600 176.342 174.700 0.070 0.000 1.091 82 T CA 0.396 62.602 62.100 0.176 0.000 1.128 82 T CB -0.086 68.852 68.868 0.117 0.000 0.891 82 T HN 0.078 nan 8.240 nan 0.000 0.492 83 L N 0.545 121.639 121.223 -0.215 0.000 2.083 83 L HA 0.006 4.345 4.340 -0.002 0.000 0.209 83 L C 0.919 177.419 176.870 -0.617 0.000 1.083 83 L CA 1.610 56.152 54.840 -0.496 0.000 0.752 83 L CB -0.908 40.579 42.059 -0.953 0.000 0.899 83 L HN 0.339 nan 8.230 nan 0.000 0.433 84 Y N -0.834 119.406 120.300 -0.101 0.000 2.683 84 Y HA 0.344 4.893 4.550 -0.002 0.000 0.297 84 Y C 0.781 176.622 175.900 -0.098 0.000 1.147 84 Y CA -0.544 57.501 58.100 -0.092 0.000 1.274 84 Y CB -0.236 38.153 38.460 -0.118 0.000 1.143 84 Y HN 0.258 nan 8.280 nan 0.000 0.527 85 Q N 0.290 120.060 119.800 -0.049 0.000 2.248 85 Q HA 0.468 4.806 4.340 -0.002 0.000 0.263 85 Q C -0.581 175.009 176.000 -0.684 0.000 1.007 85 Q CA -0.978 54.681 55.803 -0.240 0.000 0.877 85 Q CB 1.998 30.683 28.738 -0.088 0.000 1.315 85 Q HN 0.137 nan 8.270 nan 0.000 0.454 86 K N 0.506 120.477 120.400 -0.714 0.000 2.221 86 K HA 0.585 4.904 4.320 -0.002 0.000 0.258 86 K C -0.790 175.319 176.600 -0.819 0.000 0.944 86 K CA -0.527 55.347 56.287 -0.688 0.000 0.823 86 K CB 1.794 34.116 32.500 -0.296 0.000 1.113 86 K HN 0.655 nan 8.250 nan 0.000 0.431 87 A N 1.490 123.946 122.820 -0.608 0.000 2.366 87 A HA 0.012 4.330 4.320 -0.002 0.000 0.250 87 A C 0.333 177.873 177.584 -0.074 0.000 1.099 87 A CA -0.014 51.958 52.037 -0.108 0.000 0.794 87 A CB 0.101 19.146 19.000 0.075 0.000 1.056 87 A HN 0.821 nan 8.150 nan 0.000 0.499 88 D N -0.047 120.356 120.400 0.005 0.000 2.371 88 D HA -0.094 4.544 4.640 -0.002 0.000 0.221 88 D C 0.925 177.229 176.300 0.007 0.000 0.986 88 D CA 1.296 55.306 54.000 0.017 0.000 0.899 88 D CB -0.132 40.702 40.800 0.056 0.000 0.902 88 D HN 0.737 nan 8.370 nan 0.000 0.530 89 D N -0.072 120.329 120.400 0.001 0.000 2.371 89 D HA -0.014 4.625 4.640 -0.002 0.000 0.221 89 D C 1.630 177.921 176.300 -0.016 0.000 0.986 89 D CA 0.925 54.925 54.000 -0.001 0.000 0.899 89 D CB -0.318 40.486 40.800 0.006 0.000 0.902 89 D HN 0.163 nan 8.370 nan 0.000 0.530 90 G N 0.736 109.514 108.800 -0.037 0.000 2.162 90 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.260 90 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.260 90 G C 0.292 175.153 174.900 -0.065 0.000 0.976 90 G CA 0.282 45.351 45.100 -0.052 0.000 0.655 90 G HN 0.783 nan 8.290 nan 0.000 0.533 91 R N 0.675 121.138 120.500 -0.062 0.000 2.297 91 R HA 0.573 4.912 4.340 -0.002 0.000 0.308 91 R C -2.518 173.711 176.300 -0.118 0.000 1.029 91 R CA -1.712 54.353 56.100 -0.058 0.000 0.929 91 R CB 1.426 31.712 30.300 -0.023 0.000 1.046 91 R HN 0.096 nan 8.270 nan 0.000 0.461 92 P HA 0.016 nan 4.420 nan 0.000 0.272 92 P C 0.026 177.285 177.300 -0.068 0.000 1.223 92 P CA -0.286 62.699 63.100 -0.191 0.000 0.784 92 P CB 0.284 31.925 31.700 -0.098 0.000 0.923 93 F N 1.793 121.704 119.950 -0.065 0.000 2.269 93 F HA -0.034 4.492 4.527 -0.002 0.000 0.301 93 F C -0.535 175.212 175.800 -0.088 0.000 1.082 93 F CA 1.167 59.117 58.000 -0.083 0.000 1.360 93 F CB -2.803 36.135 39.000 -0.104 0.000 1.041 93 F HN 0.356 nan 8.300 nan 0.000 0.512 94 P HA -0.215 nan 4.420 nan 0.000 0.217 94 P C 1.661 178.975 177.300 0.023 0.000 1.150 94 P CA 1.539 64.646 63.100 0.012 0.000 0.832 94 P CB -0.201 31.474 31.700 -0.041 0.000 0.787 95 Q N 0.060 119.876 119.800 0.026 0.000 2.123 95 Q HA -0.081 4.257 4.340 -0.002 0.000 0.199 95 Q C 1.871 177.893 176.000 0.037 0.000 0.966 95 Q CA 1.353 57.170 55.803 0.023 0.000 0.845 95 Q CB -0.433 28.311 28.738 0.012 0.000 0.907 95 Q HN 0.001 nan 8.270 nan 0.000 0.439 96 V N 1.466 121.419 119.914 0.065 0.000 2.255 96 V HA -0.310 3.809 4.120 -0.002 0.000 0.247 96 V C 2.392 178.509 176.094 0.037 0.000 1.051 96 V CA 1.941 64.280 62.300 0.064 0.000 1.018 96 V CB -0.688 31.209 31.823 0.124 0.000 0.641 96 V HN 0.363 nan 8.190 nan 0.000 0.445 97 I N -0.258 120.330 120.570 0.030 0.000 2.091 97 I HA -0.311 3.857 4.170 -0.002 0.000 0.239 97 I C 2.589 178.718 176.117 0.020 0.000 1.061 97 I CA 1.831 63.138 61.300 0.012 0.000 1.317 97 I CB -0.551 37.446 38.000 -0.005 0.000 1.031 97 I HN 0.194 nan 8.210 nan 0.000 0.401 98 K N 1.232 121.646 120.400 0.023 0.000 2.020 98 K HA -0.170 4.149 4.320 -0.002 0.000 0.212 98 K C 2.269 178.882 176.600 0.022 0.000 1.050 98 K CA 2.041 58.342 56.287 0.024 0.000 0.929 98 K CB -0.796 31.717 32.500 0.022 0.000 0.714 98 K HN 0.465 nan 8.250 nan 0.000 0.443 99 S N 1.251 116.964 115.700 0.020 0.000 2.420 99 S HA -0.190 4.279 4.470 -0.002 0.000 0.237 99 S C 0.907 175.518 174.600 0.017 0.000 1.023 99 S CA 1.295 59.506 58.200 0.018 0.000 0.991 99 S CB -0.471 62.740 63.200 0.018 0.000 0.792 99 S HN 0.326 nan 8.310 nan 0.000 0.488 100 K N 1.311 121.721 120.400 0.018 0.000 2.827 100 K HA 0.440 4.759 4.320 -0.002 0.000 0.222 100 K C 1.037 177.648 176.600 0.018 0.000 1.114 100 K CA 0.203 56.500 56.287 0.017 0.000 1.206 100 K CB -0.335 32.176 32.500 0.018 0.000 1.035 100 K HN 0.391 nan 8.250 nan 0.000 0.464 101 G N 0.898 109.709 108.800 0.018 0.000 2.186 101 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.266 101 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.266 101 G C 0.414 175.326 174.900 0.021 0.000 0.982 101 G CA 0.274 45.385 45.100 0.018 0.000 0.670 101 G HN 0.625 nan 8.290 nan 0.000 0.533 102 G N -1.747 107.069 108.800 0.026 0.000 2.521 102 G HA2 0.718 4.677 3.960 -0.002 0.000 0.323 102 G HA3 0.718 4.677 3.960 -0.002 0.000 0.323 102 G C -0.461 174.472 174.900 0.055 0.000 1.211 102 G CA -0.092 45.028 45.100 0.033 0.000 0.979 102 G HN 0.865 nan 8.290 nan 0.000 0.490 103 V N -0.152 119.817 119.914 0.093 0.000 2.547 103 V HA 0.410 4.529 4.120 -0.002 0.000 0.299 103 V C -0.022 176.212 176.094 0.233 0.000 1.040 103 V CA -0.703 61.689 62.300 0.153 0.000 0.913 103 V CB 1.689 33.610 31.823 0.163 0.000 0.992 103 V HN 0.470 nan 8.190 nan 0.000 0.449 104 V N 3.567 123.548 119.914 0.112 0.000 2.432 104 V HA 0.724 4.843 4.120 -0.002 0.000 0.275 104 V C 0.780 176.681 176.094 -0.321 0.000 1.043 104 V CA 0.104 62.375 62.300 -0.049 0.000 0.925 104 V CB 1.187 32.957 31.823 -0.088 0.000 0.985 104 V HN 1.025 nan 8.190 nan 0.000 0.466 105 G N 3.745 112.132 108.800 -0.688 0.000 2.644 105 G HA2 0.743 4.702 3.960 -0.002 0.000 0.307 105 G HA3 0.743 4.702 3.960 -0.002 0.000 0.307 105 G C -1.553 172.965 174.900 -0.638 0.000 1.250 105 G CA -0.524 43.837 45.100 -1.231 0.000 0.996 105 G HN 0.477 nan 8.290 nan 0.000 0.489 106 I N -0.402 119.811 120.570 -0.595 0.000 2.647 106 I HA 0.468 4.636 4.170 -0.002 0.000 0.295 106 I C -0.434 175.492 176.117 -0.318 0.000 1.078 106 I CA -2.014 58.995 61.300 -0.484 0.000 1.048 106 I CB 2.096 39.642 38.000 -0.757 0.000 1.239 106 I HN 0.429 nan 8.210 nan 0.000 0.421 107 K N 6.288 126.563 120.400 -0.208 0.000 2.205 107 K HA 0.479 4.798 4.320 -0.002 0.000 0.279 107 K C -0.233 176.313 176.600 -0.091 0.000 1.027 107 K CA -0.101 56.130 56.287 -0.094 0.000 0.932 107 K CB 1.031 33.518 32.500 -0.021 0.000 1.032 107 K HN 0.557 nan 8.250 nan 0.000 0.466 108 V N -0.457 119.450 119.914 -0.012 0.000 3.276 108 V HA 0.146 4.265 4.120 -0.002 0.000 0.319 108 V C -0.261 175.808 176.094 -0.042 0.000 1.476 108 V CA -0.359 61.989 62.300 0.080 0.000 1.097 108 V CB -0.342 31.658 31.823 0.295 0.000 0.988 108 V HN 0.788 nan 8.190 nan 0.000 0.473 109 D N 0.298 120.546 120.400 -0.253 0.000 2.253 109 D HA 0.380 5.019 4.640 -0.002 0.000 0.249 109 D C 0.130 176.179 176.300 -0.417 0.000 1.049 109 D CA -0.490 53.099 54.000 -0.684 0.000 0.929 109 D CB 1.628 41.762 40.800 -1.110 0.000 1.176 109 D HN 0.161 nan 8.370 nan 0.000 0.437 110 K N 1.306 121.464 120.400 -0.402 0.000 2.699 110 K HA 0.492 4.811 4.320 -0.002 0.000 0.210 110 K C 0.089 176.619 176.600 -0.117 0.000 1.076 110 K CA -0.303 55.878 56.287 -0.177 0.000 1.109 110 K CB 0.596 33.028 32.500 -0.113 0.000 0.862 110 K HN 0.741 nan 8.250 nan 0.000 0.470 111 G N 0.404 109.108 108.800 -0.160 0.000 2.661 111 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.685 111 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.685 111 G C -0.651 174.208 174.900 -0.067 0.000 1.298 111 G CA -0.576 44.507 45.100 -0.029 0.000 0.855 111 G HN 0.261 nan 8.290 nan 0.000 0.560 112 V N -1.604 118.322 119.914 0.020 0.000 2.716 112 V HA 0.935 5.054 4.120 -0.002 0.000 0.304 112 V C 0.729 176.836 176.094 0.021 0.000 1.053 112 V CA 0.124 62.431 62.300 0.012 0.000 0.984 112 V CB 1.309 33.141 31.823 0.015 0.000 1.021 112 V HN 2.307 nan 8.190 nan 0.000 0.467 113 V N 0.404 120.319 119.914 0.002 0.000 3.007 113 V HA 0.783 4.902 4.120 -0.002 0.000 0.311 113 V C -2.842 173.250 176.094 -0.004 0.000 1.120 113 V CA -2.224 60.065 62.300 -0.019 0.000 0.980 113 V CB 1.916 33.724 31.823 -0.026 0.000 1.033 113 V HN 0.875 nan 8.190 nan 0.000 0.429 114 P HA 0.312 nan 4.420 nan 0.000 0.280 114 P C -0.999 176.304 177.300 0.004 0.000 1.244 114 P CA -0.245 62.853 63.100 -0.004 0.000 0.784 114 P CB 1.443 33.136 31.700 -0.013 0.000 0.913 115 L N 3.388 124.618 121.223 0.012 0.000 2.283 115 L HA 0.384 4.723 4.340 -0.002 0.000 0.287 115 L C 0.606 177.484 176.870 0.012 0.000 1.073 115 L CA -0.662 54.187 54.840 0.015 0.000 0.822 115 L CB -0.303 41.769 42.059 0.021 0.000 1.186 115 L HN 0.447 nan 8.230 nan 0.000 0.436 116 A N 3.517 126.343 122.820 0.009 0.000 2.498 116 A HA 0.500 4.819 4.320 -0.002 0.000 0.239 116 A C 1.184 178.775 177.584 0.011 0.000 1.068 116 A CA 0.473 52.515 52.037 0.008 0.000 0.766 116 A CB -0.191 18.813 19.000 0.006 0.000 1.003 116 A HN 1.532 nan 8.150 nan 0.000 0.497 117 G N 0.890 109.697 108.800 0.012 0.000 2.130 117 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.216 117 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.216 117 G C 0.182 175.092 174.900 0.017 0.000 0.999 117 G CA 0.352 45.459 45.100 0.013 0.000 0.686 117 G HN 1.244 nan 8.290 nan 0.000 0.515 118 T N -0.183 114.384 114.554 0.022 0.000 2.906 118 T HA 0.442 4.791 4.350 -0.002 0.000 0.295 118 T C 0.255 174.977 174.700 0.036 0.000 1.061 118 T CA -0.319 61.799 62.100 0.029 0.000 1.000 118 T CB 1.242 70.125 68.868 0.026 0.000 1.103 118 T HN 0.253 nan 8.240 nan 0.000 0.486 119 N N 1.601 120.331 118.700 0.049 0.000 3.193 119 N HA 0.197 4.936 4.740 -0.002 0.000 0.312 119 N C 1.117 176.654 175.510 0.045 0.000 1.261 119 N CA 0.627 53.709 53.050 0.053 0.000 1.208 119 N CB -0.529 38.001 38.487 0.072 0.000 1.471 119 N HN 1.016 nan 8.380 nan 0.000 0.548 120 G N 0.965 109.786 108.800 0.035 0.000 2.176 120 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.253 120 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.253 120 G C -0.187 174.729 174.900 0.027 0.000 0.979 120 G CA -0.225 44.893 45.100 0.031 0.000 0.641 120 G HN 0.592 nan 8.290 nan 0.000 0.530 121 E N 1.547 121.765 120.200 0.030 0.000 2.414 121 E HA 0.411 4.760 4.350 -0.002 0.000 0.263 121 E C 0.881 177.495 176.600 0.024 0.000 1.000 121 E CA 0.844 57.262 56.400 0.029 0.000 0.914 121 E CB 0.610 30.330 29.700 0.032 0.000 0.948 121 E HN 0.512 nan 8.360 nan 0.000 0.444 122 T N -0.189 114.380 114.554 0.025 0.000 2.940 122 T HA 0.573 4.922 4.350 -0.002 0.000 0.288 122 T C 0.218 174.939 174.700 0.035 0.000 1.045 122 T CA -0.893 61.221 62.100 0.024 0.000 1.018 122 T CB 1.777 70.656 68.868 0.019 0.000 1.151 122 T HN 0.397 nan 8.240 nan 0.000 0.529 123 T N -0.257 114.323 114.554 0.043 0.000 2.804 123 T HA 0.759 5.108 4.350 -0.002 0.000 0.272 123 T C -0.091 174.656 174.700 0.079 0.000 0.986 123 T CA -0.779 61.363 62.100 0.069 0.000 0.999 123 T CB 1.240 70.161 68.868 0.088 0.000 1.307 123 T HN 1.023 nan 8.240 nan 0.000 0.586 124 T N -0.006 114.639 114.554 0.152 0.000 2.912 124 T HA 0.541 4.890 4.350 -0.002 0.000 0.299 124 T C -0.975 173.810 174.700 0.143 0.000 1.052 124 T CA -0.797 61.350 62.100 0.079 0.000 0.996 124 T CB 1.626 70.478 68.868 -0.026 0.000 1.070 124 T HN 0.793 nan 8.240 nan 0.000 0.465 125 Q N 2.159 121.944 119.800 -0.025 0.000 2.166 125 Q HA 0.774 5.113 4.340 -0.002 0.000 0.226 125 Q C 0.888 176.791 176.000 -0.162 0.000 0.989 125 Q CA -0.638 55.180 55.803 0.025 0.000 0.966 125 Q CB 1.078 29.820 28.738 0.007 0.000 1.173 125 Q HN 1.228 nan 8.270 nan 0.000 0.509 126 G N -0.974 107.825 108.800 -0.002 0.000 2.485 126 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.181 126 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.181 126 G C 0.576 175.649 174.900 0.288 0.000 0.999 126 G CA 0.067 45.175 45.100 0.013 0.000 0.721 126 G HN 0.459 nan 8.290 nan 0.000 0.486 127 L N 1.238 122.693 121.223 0.387 0.000 2.141 127 L HA 0.150 4.489 4.340 -0.002 0.000 0.209 127 L C 0.652 177.621 176.870 0.165 0.000 1.094 127 L CA 0.696 55.709 54.840 0.289 0.000 0.763 127 L CB -0.399 41.781 42.059 0.201 0.000 0.908 127 L HN 0.110 nan 8.230 nan 0.000 0.437 128 D N 1.579 122.050 120.400 0.119 0.000 2.472 128 D HA 0.126 4.765 4.640 -0.002 0.000 0.248 128 D C 1.185 177.522 176.300 0.061 0.000 1.174 128 D CA 1.253 55.294 54.000 0.070 0.000 0.883 128 D CB 0.713 41.539 40.800 0.043 0.000 1.149 128 D HN 0.336 nan 8.370 nan 0.000 0.488 129 G N 2.205 111.035 108.800 0.049 0.000 2.221 129 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.265 129 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.265 129 G C 0.933 175.856 174.900 0.038 0.000 1.041 129 G CA 0.318 45.436 45.100 0.030 0.000 0.807 129 G HN 0.503 nan 8.290 nan 0.000 0.502 130 L N 1.009 122.281 121.223 0.082 0.000 2.127 130 L HA 0.049 4.388 4.340 -0.002 0.000 0.211 130 L C 2.708 179.628 176.870 0.083 0.000 1.089 130 L CA 3.162 58.078 54.840 0.126 0.000 0.757 130 L CB -0.598 41.584 42.059 0.206 0.000 0.899 130 L HN 0.593 nan 8.230 nan 0.000 0.434 131 S N -1.324 114.406 115.700 0.051 0.000 2.377 131 S HA -0.140 4.329 4.470 -0.002 0.000 0.223 131 S C 1.858 176.461 174.600 0.005 0.000 1.030 131 S CA 1.002 59.223 58.200 0.034 0.000 0.970 131 S CB -0.202 63.014 63.200 0.026 0.000 0.830 131 S HN 0.507 nan 8.310 nan 0.000 0.473 132 E N 1.359 121.552 120.200 -0.012 0.000 2.033 132 E HA -0.087 4.261 4.350 -0.002 0.000 0.199 132 E C 2.471 179.009 176.600 -0.104 0.000 1.011 132 E CA 1.483 57.856 56.400 -0.045 0.000 0.815 132 E CB -0.197 29.476 29.700 -0.046 0.000 0.755 132 E HN 0.419 nan 8.360 nan 0.000 0.451 133 R N -0.311 120.108 120.500 -0.135 0.000 2.105 133 R HA -0.136 4.203 4.340 -0.002 0.000 0.239 133 R C 2.460 178.621 176.300 -0.231 0.000 1.135 133 R CA 1.391 57.301 56.100 -0.316 0.000 0.967 133 R CB -0.741 29.467 30.300 -0.153 0.000 0.861 133 R HN 0.327 nan 8.270 nan 0.000 0.442 134 C N -0.018 119.283 119.300 0.002 0.000 2.440 134 C HA -0.020 4.438 4.460 -0.002 0.000 0.278 134 C C 2.933 177.950 174.990 0.046 0.000 1.295 134 C CA 0.590 59.669 59.018 0.100 0.000 1.738 134 C CB -0.979 26.832 27.740 0.118 0.000 1.987 134 C HN 0.555 nan 8.230 nan 0.000 0.492 135 A N 0.110 122.925 122.820 -0.008 0.000 1.933 135 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 135 A C 2.100 179.670 177.584 -0.023 0.000 1.175 135 A CA 2.161 54.194 52.037 -0.006 0.000 0.628 135 A CB -0.601 18.392 19.000 -0.013 0.000 0.814 135 A HN 0.570 nan 8.150 nan 0.000 0.444 136 Q N -1.328 118.409 119.800 -0.106 0.000 2.123 136 Q HA -0.108 4.231 4.340 -0.002 0.000 0.199 136 Q C 1.597 177.608 176.000 0.018 0.000 0.966 136 Q CA 1.659 57.410 55.803 -0.086 0.000 0.845 136 Q CB -0.536 28.103 28.738 -0.165 0.000 0.907 136 Q HN 0.680 nan 8.270 nan 0.000 0.439 137 Y N 0.150 120.490 120.300 0.066 0.000 2.421 137 Y HA -0.067 4.482 4.550 -0.002 0.000 0.292 137 Y C 2.073 177.977 175.900 0.008 0.000 1.136 137 Y CA 1.298 59.418 58.100 0.033 0.000 1.255 137 Y CB -0.386 38.084 38.460 0.016 0.000 0.991 137 Y HN 0.137 nan 8.280 nan 0.000 0.552 138 K N 0.816 121.317 120.400 0.168 0.000 2.076 138 K HA -0.080 4.239 4.320 -0.002 0.000 0.204 138 K C 1.916 178.562 176.600 0.076 0.000 1.051 138 K CA 1.215 57.563 56.287 0.102 0.000 0.949 138 K CB -0.087 32.462 32.500 0.082 0.000 0.726 138 K HN 0.029 nan 8.250 nan 0.000 0.443 139 K N 0.413 120.855 120.400 0.070 0.000 2.059 139 K HA -0.157 4.161 4.320 -0.002 0.000 0.212 139 K C 0.978 177.621 176.600 0.072 0.000 1.050 139 K CA 1.983 58.306 56.287 0.060 0.000 0.927 139 K CB -0.132 32.398 32.500 0.051 0.000 0.714 139 K HN 0.232 nan 8.250 nan 0.000 0.447 140 D N -1.538 118.922 120.400 0.100 0.000 2.349 140 D HA 0.071 4.710 4.640 -0.002 0.000 0.224 140 D C 0.772 177.091 176.300 0.032 0.000 1.029 140 D CA 0.870 54.923 54.000 0.088 0.000 0.879 140 D CB 0.746 41.636 40.800 0.150 0.000 0.906 140 D HN 0.444 nan 8.370 nan 0.000 0.528 141 G N -0.249 108.570 108.800 0.032 0.000 2.163 141 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.213 141 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.213 141 G C 0.405 175.296 174.900 -0.014 0.000 0.991 141 G CA -0.061 45.044 45.100 0.009 0.000 0.653 141 G HN 0.566 nan 8.290 nan 0.000 0.518 142 A N 0.028 122.836 122.820 -0.019 0.000 2.328 142 A HA 0.658 4.977 4.320 -0.002 0.000 0.284 142 A C 0.657 178.241 177.584 0.000 0.000 1.160 142 A CA 0.333 52.324 52.037 -0.076 0.000 0.818 142 A CB 0.557 19.475 19.000 -0.137 0.000 1.087 142 A HN 0.092 nan 8.150 nan 0.000 0.504 143 D N 0.474 120.892 120.400 0.031 0.000 2.469 143 D HA 0.231 4.869 4.640 -0.002 0.000 0.213 143 D C -0.503 175.935 176.300 0.231 0.000 1.135 143 D CA 0.783 54.856 54.000 0.122 0.000 0.834 143 D CB 0.359 41.251 40.800 0.153 0.000 1.009 143 D HN 0.532 nan 8.370 nan 0.000 0.507 144 F N -0.195 119.763 119.950 0.014 0.000 2.631 144 F HA 0.770 5.296 4.527 -0.002 0.000 0.308 144 F C -1.531 174.287 175.800 0.030 0.000 1.097 144 F CA -1.418 56.594 58.000 0.020 0.000 0.952 144 F CB 1.042 40.044 39.000 0.004 0.000 1.307 144 F HN -0.187 nan 8.300 nan 0.000 0.450 145 A N 2.599 125.508 122.820 0.148 0.000 2.387 145 A HA 0.900 5.219 4.320 -0.002 0.000 0.298 145 A C -1.414 176.323 177.584 0.255 0.000 1.165 145 A CA -0.854 51.237 52.037 0.090 0.000 0.814 145 A CB 1.905 21.033 19.000 0.214 0.000 1.357 145 A HN 0.888 nan 8.150 nan 0.000 0.443 146 K N 0.539 121.073 120.400 0.224 0.000 2.525 146 K HA 0.319 4.638 4.320 -0.002 0.000 0.254 146 K C -2.407 174.271 176.600 0.130 0.000 0.934 146 K CA -0.326 56.104 56.287 0.239 0.000 0.802 146 K CB 1.845 34.446 32.500 0.167 0.000 1.295 146 K HN 0.829 nan 8.250 nan 0.000 0.433 147 W N 6.306 127.459 121.300 -0.246 0.000 2.683 147 W HA 0.450 5.109 4.660 -0.001 0.000 0.329 147 W C -1.262 175.096 176.519 -0.268 0.000 1.037 147 W CA -0.668 56.375 57.345 -0.504 0.000 1.232 147 W CB 1.325 29.893 29.460 -1.486 0.000 1.390 147 W HN 0.770 nan 8.180 nan 0.000 0.465 148 R N 4.930 125.298 120.500 -0.220 0.000 2.474 148 R HA 0.700 5.039 4.340 -0.002 0.000 0.295 148 R C -1.330 174.975 176.300 0.009 0.000 0.980 148 R CA -0.004 56.070 56.100 -0.043 0.000 0.934 148 R CB 1.246 31.512 30.300 -0.057 0.000 1.101 148 R HN 0.478 nan 8.270 nan 0.000 0.469 149 C N 2.924 122.283 119.300 0.097 0.000 2.614 149 C HA 0.603 5.062 4.460 -0.002 0.000 0.320 149 C C -0.835 174.186 174.990 0.051 0.000 1.200 149 C CA -0.615 58.463 59.018 0.100 0.000 1.700 149 C CB 1.927 29.748 27.740 0.135 0.000 2.275 149 C HN 0.579 nan 8.230 nan 0.000 0.492 150 V N 3.925 123.863 119.914 0.040 0.000 2.407 150 V HA 0.503 4.622 4.120 -0.002 0.000 0.291 150 V C -0.401 175.712 176.094 0.032 0.000 1.018 150 V CA -0.168 62.150 62.300 0.030 0.000 0.842 150 V CB 1.119 32.954 31.823 0.019 0.000 0.996 150 V HN 0.651 nan 8.190 nan 0.000 0.426 151 L N 4.451 125.692 121.223 0.030 0.000 2.347 151 L HA 0.750 5.089 4.340 -0.002 0.000 0.268 151 L C -0.272 176.613 176.870 0.025 0.000 1.019 151 L CA -0.642 54.213 54.840 0.025 0.000 0.806 151 L CB 1.405 43.475 42.059 0.019 0.000 1.339 151 L HN 0.474 nan 8.230 nan 0.000 0.463 152 K N 0.301 120.713 120.400 0.020 0.000 2.498 152 K HA 0.602 4.921 4.320 -0.002 0.000 0.254 152 K C -1.493 175.103 176.600 -0.006 0.000 0.933 152 K CA -0.260 56.040 56.287 0.022 0.000 0.806 152 K CB 2.032 34.555 32.500 0.039 0.000 1.301 152 K HN 0.303 nan 8.250 nan 0.000 0.432 153 I N 2.308 122.849 120.570 -0.048 0.000 2.304 153 I HA 0.533 4.702 4.170 -0.002 0.000 0.291 153 I C 0.520 176.629 176.117 -0.012 0.000 1.018 153 I CA -0.112 61.129 61.300 -0.099 0.000 1.260 153 I CB 1.285 39.060 38.000 -0.376 0.000 1.390 153 I HN 0.731 nan 8.210 nan 0.000 0.475 154 G N 3.761 112.564 108.800 0.005 0.000 2.921 154 G HA2 0.267 4.226 3.960 -0.002 0.000 0.291 154 G HA3 0.267 4.226 3.960 -0.002 0.000 0.291 154 G C 0.127 175.011 174.900 -0.027 0.000 1.370 154 G CA -0.246 44.862 45.100 0.015 0.000 0.847 154 G HN 0.503 nan 8.290 nan 0.000 0.532 155 E N -0.878 119.270 120.200 -0.087 0.000 2.072 155 E HA -0.064 4.285 4.350 -0.002 0.000 0.191 155 E C 1.274 177.690 176.600 -0.306 0.000 0.985 155 E CA 1.732 57.991 56.400 -0.235 0.000 0.801 155 E CB -0.141 29.339 29.700 -0.367 0.000 0.750 155 E HN 0.621 nan 8.360 nan 0.000 0.452 156 H N -1.202 117.885 119.070 0.029 0.000 2.581 156 H HA 0.260 4.815 4.556 -0.002 0.000 0.275 156 H C -0.626 174.718 175.328 0.028 0.000 1.126 156 H CA 0.245 56.309 56.048 0.027 0.000 1.097 156 H CB 0.709 30.485 29.762 0.024 0.000 1.626 156 H HN 0.091 nan 8.280 nan 0.000 0.565 157 T N -1.837 112.778 114.554 0.101 0.000 2.924 157 T HA 0.384 4.733 4.350 -0.002 0.000 0.291 157 T C -3.005 171.725 174.700 0.050 0.000 1.045 157 T CA -2.706 59.439 62.100 0.074 0.000 1.015 157 T CB 2.548 71.451 68.868 0.058 0.000 1.103 157 T HN -0.199 nan 8.240 nan 0.000 0.496 158 P HA 0.204 nan 4.420 nan 0.000 0.271 158 P C 0.204 177.537 177.300 0.055 0.000 1.226 158 P CA -0.173 62.952 63.100 0.042 0.000 0.765 158 P CB 0.416 32.133 31.700 0.030 0.000 0.835 159 S N 2.203 117.934 115.700 0.052 0.000 2.603 159 S HA 0.349 4.817 4.470 -0.002 0.000 0.268 159 S C 1.613 176.235 174.600 0.037 0.000 1.317 159 S CA -0.086 58.143 58.200 0.049 0.000 1.012 159 S CB 0.741 63.967 63.200 0.042 0.000 0.926 159 S HN 0.465 nan 8.310 nan 0.000 0.539 160 A N 1.056 123.896 122.820 0.034 0.000 1.986 160 A HA -0.093 4.226 4.320 -0.002 0.000 0.220 160 A C 1.961 179.557 177.584 0.020 0.000 1.171 160 A CA 1.794 53.847 52.037 0.026 0.000 0.640 160 A CB -0.906 18.108 19.000 0.023 0.000 0.811 160 A HN 1.039 nan 8.150 nan 0.000 0.451 161 L N -1.074 120.162 121.223 0.021 0.000 2.162 161 L HA 0.256 4.595 4.340 -0.002 0.000 0.205 161 L C 2.510 179.391 176.870 0.019 0.000 1.086 161 L CA 1.881 56.732 54.840 0.018 0.000 0.778 161 L CB -0.910 41.160 42.059 0.018 0.000 0.928 161 L HN 0.259 nan 8.230 nan 0.000 0.446 162 A N 0.618 123.452 122.820 0.023 0.000 1.884 162 A HA -0.263 4.055 4.320 -0.002 0.000 0.219 162 A C 2.284 179.879 177.584 0.019 0.000 1.197 162 A CA 2.628 54.679 52.037 0.024 0.000 0.637 162 A CB -1.163 17.854 19.000 0.028 0.000 0.827 162 A HN 0.542 nan 8.150 nan 0.000 0.450 163 I N -1.055 119.525 120.570 0.016 0.000 2.208 163 I HA -0.312 3.857 4.170 -0.002 0.000 0.245 163 I C 2.783 178.900 176.117 -0.001 0.000 1.097 163 I CA 1.856 63.160 61.300 0.007 0.000 1.363 163 I CB -0.278 37.725 38.000 0.005 0.000 1.051 163 I HN 0.452 nan 8.210 nan 0.000 0.413 164 M N 0.091 119.694 119.600 0.005 0.000 2.156 164 M HA -0.177 4.302 4.480 -0.002 0.000 0.264 164 M C 2.248 178.548 176.300 -0.000 0.000 1.067 164 M CA 1.757 57.058 55.300 0.002 0.000 1.131 164 M CB -0.373 32.232 32.600 0.009 0.000 1.368 164 M HN 0.121 nan 8.290 nan 0.000 0.416 165 E N 1.086 121.290 120.200 0.007 0.000 2.031 165 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 165 E C 1.683 178.285 176.600 0.002 0.000 0.994 165 E CA 1.310 57.717 56.400 0.010 0.000 0.800 165 E CB -0.525 29.189 29.700 0.023 0.000 0.752 165 E HN 0.531 nan 8.360 nan 0.000 0.447 166 N N 0.210 118.914 118.700 0.008 0.000 2.142 166 N HA -0.115 4.624 4.740 -0.002 0.000 0.186 166 N C 1.720 177.208 175.510 -0.036 0.000 1.023 166 N CA 1.315 54.373 53.050 0.013 0.000 0.852 166 N CB -0.210 38.292 38.487 0.025 0.000 0.998 166 N HN 0.159 nan 8.380 nan 0.000 0.424 167 A N 1.343 124.130 122.820 -0.054 0.000 1.883 167 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 167 A C 2.084 179.585 177.584 -0.137 0.000 1.186 167 A CA 1.983 53.962 52.037 -0.097 0.000 0.624 167 A CB -0.850 18.107 19.000 -0.072 0.000 0.822 167 A HN 0.443 nan 8.150 nan 0.000 0.444 168 N N -1.027 117.611 118.700 -0.102 0.000 2.354 168 N HA -0.058 4.681 4.740 -0.002 0.000 0.179 168 N C 1.338 176.687 175.510 -0.268 0.000 1.021 168 N CA 1.120 54.076 53.050 -0.156 0.000 0.887 168 N CB -0.067 38.403 38.487 -0.029 0.000 0.974 168 N HN 0.127 nan 8.380 nan 0.000 0.437 169 V N 0.339 120.136 119.914 -0.194 0.000 2.719 169 V HA 0.019 4.138 4.120 -0.002 0.000 0.252 169 V C 1.878 177.677 176.094 -0.492 0.000 1.065 169 V CA 0.836 62.974 62.300 -0.269 0.000 1.086 169 V CB -0.334 31.449 31.823 -0.067 0.000 0.700 169 V HN 0.355 nan 8.190 nan 0.000 0.467 170 L N 0.071 121.067 121.223 -0.378 0.000 2.079 170 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 170 L C 2.656 179.324 176.870 -0.336 0.000 1.081 170 L CA 1.766 56.373 54.840 -0.389 0.000 0.752 170 L CB -0.714 41.211 42.059 -0.223 0.000 0.896 170 L HN 0.415 nan 8.230 nan 0.000 0.433 171 A N -0.791 121.776 122.820 -0.421 0.000 1.935 171 A HA -0.084 4.235 4.320 -0.002 0.000 0.214 171 A C 2.374 179.644 177.584 -0.523 0.000 1.178 171 A CA 0.569 52.312 52.037 -0.490 0.000 0.640 171 A CB -0.267 18.351 19.000 -0.637 0.000 0.825 171 A HN 0.162 nan 8.150 nan 0.000 0.447 172 R N -1.014 119.142 120.500 -0.574 0.000 2.096 172 R HA -0.206 4.133 4.340 -0.002 0.000 0.240 172 R C 2.068 178.224 176.300 -0.240 0.000 1.139 172 R CA 2.054 57.973 56.100 -0.303 0.000 0.952 172 R CB -1.177 29.005 30.300 -0.197 0.000 0.854 172 R HN 0.768 nan 8.270 nan 0.000 0.436 173 Y N 0.970 120.963 120.300 -0.511 0.000 2.165 173 Y HA -0.197 4.352 4.550 -0.002 0.000 0.286 173 Y C 2.166 177.924 175.900 -0.238 0.000 1.155 173 Y CA 1.428 59.240 58.100 -0.479 0.000 1.164 173 Y CB -0.552 37.237 38.460 -1.119 0.000 0.978 173 Y HN 0.078 nan 8.280 nan 0.000 0.513 174 A N -0.267 122.155 122.820 -0.664 0.000 1.883 174 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 174 A C 2.561 179.950 177.584 -0.326 0.000 1.186 174 A CA 2.366 54.072 52.037 -0.552 0.000 0.624 174 A CB -1.561 17.256 19.000 -0.304 0.000 0.822 174 A HN 0.574 nan 8.150 nan 0.000 0.444 175 S N -0.788 114.787 115.700 -0.208 0.000 2.371 175 S HA -0.060 4.409 4.470 -0.002 0.000 0.224 175 S C 1.938 176.497 174.600 -0.068 0.000 1.029 175 S CA 1.237 59.391 58.200 -0.077 0.000 0.978 175 S CB -0.476 62.716 63.200 -0.015 0.000 0.833 175 S HN 0.466 nan 8.310 nan 0.000 0.466 176 I N 1.004 121.519 120.570 -0.092 0.000 2.202 176 I HA -0.184 3.985 4.170 -0.002 0.000 0.242 176 I C 2.540 178.622 176.117 -0.058 0.000 1.091 176 I CA 0.959 62.233 61.300 -0.043 0.000 1.368 176 I CB -0.496 37.494 38.000 -0.016 0.000 1.058 176 I HN 0.420 nan 8.210 nan 0.000 0.410 177 C N 0.303 119.517 119.300 -0.143 0.000 2.413 177 C HA -0.206 4.253 4.460 -0.002 0.000 0.276 177 C C 2.770 177.733 174.990 -0.045 0.000 1.236 177 C CA 0.879 59.839 59.018 -0.097 0.000 1.735 177 C CB -1.257 26.369 27.740 -0.189 0.000 2.031 177 C HN 0.523 nan 8.230 nan 0.000 0.474 178 Q N -0.225 119.547 119.800 -0.048 0.000 2.224 178 Q HA -0.166 4.173 4.340 -0.002 0.000 0.203 178 Q C 2.185 178.193 176.000 0.014 0.000 0.970 178 Q CA 0.967 56.773 55.803 0.006 0.000 0.865 178 Q CB -0.174 28.586 28.738 0.036 0.000 0.922 178 Q HN 0.636 nan 8.270 nan 0.000 0.445 179 Q N -0.123 119.679 119.800 0.004 0.000 2.435 179 Q HA 0.027 4.366 4.340 -0.002 0.000 0.207 179 Q C 0.699 176.706 176.000 0.013 0.000 0.956 179 Q CA 0.661 56.468 55.803 0.008 0.000 0.917 179 Q CB 0.295 29.037 28.738 0.008 0.000 0.997 179 Q HN 0.368 nan 8.270 nan 0.000 0.497 180 N N -0.868 117.844 118.700 0.020 0.000 2.187 180 N HA 0.114 4.852 4.740 -0.002 0.000 0.212 180 N C 0.268 175.802 175.510 0.040 0.000 1.152 180 N CA 0.678 53.746 53.050 0.030 0.000 0.872 180 N CB 1.490 39.999 38.487 0.037 0.000 1.025 180 N HN 0.238 nan 8.380 nan 0.000 0.514 181 G N 1.510 110.333 108.800 0.038 0.000 2.171 181 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.238 181 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.238 181 G C -0.214 174.726 174.900 0.067 0.000 1.039 181 G CA -0.209 44.921 45.100 0.049 0.000 0.759 181 G HN 0.285 nan 8.290 nan 0.000 0.501 182 I N 0.131 120.741 120.570 0.068 0.000 2.498 182 I HA 0.386 4.555 4.170 -0.002 0.000 0.290 182 I C 0.380 176.553 176.117 0.093 0.000 1.032 182 I CA -1.272 60.084 61.300 0.093 0.000 1.073 182 I CB 2.347 40.403 38.000 0.092 0.000 1.251 182 I HN -0.103 nan 8.210 nan 0.000 0.426 183 V N 8.182 128.179 119.914 0.139 0.000 2.488 183 V HA 0.221 4.340 4.120 -0.002 0.000 0.277 183 V C -2.142 174.042 176.094 0.151 0.000 1.046 183 V CA -1.392 60.975 62.300 0.112 0.000 0.986 183 V CB 0.863 32.740 31.823 0.091 0.000 0.989 183 V HN 0.515 nan 8.190 nan 0.000 0.475 184 P HA 0.329 nan 4.420 nan 0.000 0.287 184 P C -0.268 177.117 177.300 0.143 0.000 1.294 184 P CA -0.280 62.858 63.100 0.064 0.000 0.776 184 P CB 0.514 32.061 31.700 -0.256 0.000 0.889 185 I N 3.603 124.334 120.570 0.268 0.000 2.556 185 I HA 0.073 4.241 4.170 -0.002 0.000 0.284 185 I C 0.319 176.556 176.117 0.200 0.000 1.114 185 I CA -0.238 61.168 61.300 0.176 0.000 1.418 185 I CB 0.765 38.888 38.000 0.204 0.000 1.394 185 I HN 0.031 nan 8.210 nan 0.000 0.552 186 V N 6.921 126.898 119.914 0.106 0.000 2.347 186 V HA 0.210 4.329 4.120 -0.002 0.000 0.280 186 V C 0.242 176.363 176.094 0.046 0.000 1.021 186 V CA -0.500 61.856 62.300 0.095 0.000 0.847 186 V CB 1.333 33.149 31.823 -0.012 0.000 0.990 186 V HN 0.696 nan 8.190 nan 0.000 0.444 187 E N 7.208 127.456 120.200 0.079 0.000 2.256 187 E HA 0.363 4.712 4.350 -0.002 0.000 0.243 187 E C -2.636 173.997 176.600 0.055 0.000 0.925 187 E CA -1.983 54.451 56.400 0.057 0.000 0.748 187 E CB 1.768 31.508 29.700 0.067 0.000 1.206 187 E HN 0.437 nan 8.360 nan 0.000 0.428 188 P HA 0.147 nan 4.420 nan 0.000 0.241 188 P C -0.929 176.389 177.300 0.030 0.000 1.780 188 P CA -0.214 62.896 63.100 0.018 0.000 1.111 188 P CB 0.164 31.855 31.700 -0.015 0.000 1.852 189 E N 3.266 123.491 120.200 0.042 0.000 2.257 189 E HA 0.193 4.542 4.350 -0.002 0.000 0.278 189 E C -0.474 176.153 176.600 0.046 0.000 1.049 189 E CA -0.523 55.907 56.400 0.050 0.000 0.876 189 E CB 0.274 30.006 29.700 0.052 0.000 1.035 189 E HN 0.321 nan 8.360 nan 0.000 0.419 190 I N 5.957 126.557 120.570 0.051 0.000 2.352 190 I HA 0.088 4.257 4.170 -0.002 0.000 0.290 190 I C 0.367 176.523 176.117 0.064 0.000 1.036 190 I CA -0.391 60.933 61.300 0.041 0.000 1.336 190 I CB 0.667 38.681 38.000 0.024 0.000 1.407 190 I HN 0.471 nan 8.210 nan 0.000 0.497 191 L N 8.639 129.901 121.223 0.065 0.000 2.499 191 L HA 0.056 4.395 4.340 -0.002 0.000 0.281 191 L C -1.088 175.880 176.870 0.163 0.000 1.234 191 L CA -0.983 53.919 54.840 0.103 0.000 0.839 191 L CB 0.189 42.306 42.059 0.095 0.000 1.104 191 L HN 0.487 nan 8.230 nan 0.000 0.500 192 P HA -0.007 nan 4.420 nan 0.000 0.227 192 P C -0.322 177.184 177.300 0.343 0.000 1.161 192 P CA 0.207 63.479 63.100 0.286 0.000 0.788 192 P CB -0.023 31.837 31.700 0.268 0.000 0.822 193 D N 0.562 121.163 120.400 0.335 0.000 2.506 193 D HA 0.360 4.999 4.640 -0.002 0.000 0.234 193 D C 1.394 177.876 176.300 0.304 0.000 1.143 193 D CA 1.406 55.597 54.000 0.318 0.000 0.871 193 D CB -0.173 40.772 40.800 0.241 0.000 1.190 193 D HN 0.334 nan 8.370 nan 0.000 0.459 194 G N 1.239 110.167 108.800 0.213 0.000 2.331 194 G HA2 0.164 4.123 3.960 -0.002 0.000 0.402 194 G HA3 0.164 4.123 3.960 -0.002 0.000 0.402 194 G C -1.164 173.751 174.900 0.025 0.000 1.275 194 G CA -0.180 45.025 45.100 0.175 0.000 1.003 194 G HN 0.652 nan 8.290 nan 0.000 0.500 195 D N -0.716 119.698 120.400 0.023 0.000 2.788 195 D HA 0.161 4.799 4.640 -0.002 0.000 0.289 195 D C 0.787 177.052 176.300 -0.059 0.000 1.340 195 D CA -0.044 53.918 54.000 -0.063 0.000 0.831 195 D CB -0.867 39.922 40.800 -0.018 0.000 1.103 195 D HN 0.855 nan 8.370 nan 0.000 0.476 196 H N -0.512 118.575 119.070 0.028 0.000 2.671 196 H HA 0.361 4.916 4.556 -0.002 0.000 0.372 196 H C -0.210 175.126 175.328 0.012 0.000 1.227 196 H CA -0.186 55.874 56.048 0.020 0.000 1.426 196 H CB 0.787 30.561 29.762 0.021 0.000 1.480 196 H HN 0.137 nan 8.280 nan 0.000 0.611 197 D N 0.879 121.329 120.400 0.083 0.000 2.539 197 D HA 0.024 4.663 4.640 -0.002 0.000 0.276 197 D C 1.396 177.643 176.300 -0.089 0.000 1.206 197 D CA -0.841 53.163 54.000 0.006 0.000 1.081 197 D CB 0.652 41.510 40.800 0.098 0.000 1.142 197 D HN 0.445 nan 8.370 nan 0.000 0.595 198 L N -0.460 120.514 121.223 -0.415 0.000 2.027 198 L HA 0.001 4.339 4.340 -0.002 0.000 0.206 198 L C 1.929 178.690 176.870 -0.182 0.000 1.074 198 L CA 1.884 56.419 54.840 -0.508 0.000 0.745 198 L CB -0.809 40.512 42.059 -1.230 0.000 0.898 198 L HN 0.344 nan 8.230 nan 0.000 0.433 199 K N -0.549 119.794 120.400 -0.095 0.000 2.147 199 K HA -0.150 4.169 4.320 -0.002 0.000 0.205 199 K C 2.306 178.942 176.600 0.059 0.000 1.049 199 K CA 1.328 57.621 56.287 0.010 0.000 0.936 199 K CB -0.170 32.351 32.500 0.035 0.000 0.722 199 K HN 0.264 nan 8.250 nan 0.000 0.446 200 R N -0.320 120.220 120.500 0.067 0.000 2.062 200 R HA -0.109 4.230 4.340 -0.002 0.000 0.229 200 R C 2.327 178.687 176.300 0.101 0.000 1.128 200 R CA 1.597 57.751 56.100 0.090 0.000 0.960 200 R CB -0.793 29.553 30.300 0.077 0.000 0.855 200 R HN 0.355 nan 8.270 nan 0.000 0.432 201 C N 0.739 120.090 119.300 0.084 0.000 2.401 201 C HA -0.153 4.306 4.460 -0.002 0.000 0.276 201 C C 2.739 177.764 174.990 0.058 0.000 1.233 201 C CA 1.584 60.634 59.018 0.053 0.000 1.753 201 C CB -0.891 26.912 27.740 0.105 0.000 2.029 201 C HN 0.640 nan 8.230 nan 0.000 0.478 202 Q N -1.645 118.195 119.800 0.067 0.000 2.084 202 Q HA -0.228 4.111 4.340 -0.002 0.000 0.202 202 Q C 2.105 178.159 176.000 0.090 0.000 0.978 202 Q CA 2.064 57.908 55.803 0.068 0.000 0.844 202 Q CB -0.491 28.284 28.738 0.060 0.000 0.898 202 Q HN 0.860 nan 8.270 nan 0.000 0.426 203 Y N 0.441 120.746 120.300 0.007 0.000 2.070 203 Y HA -0.259 4.290 4.550 -0.002 0.000 0.280 203 Y C 2.083 177.988 175.900 0.007 0.000 1.148 203 Y CA 1.873 59.979 58.100 0.011 0.000 1.125 203 Y CB -0.379 38.087 38.460 0.010 0.000 0.975 203 Y HN -0.051 nan 8.280 nan 0.000 0.492 204 V N -0.801 119.186 119.914 0.121 0.000 2.594 204 V HA -0.297 3.822 4.120 -0.002 0.000 0.253 204 V C 2.167 178.240 176.094 -0.035 0.000 1.069 204 V CA 2.263 64.574 62.300 0.019 0.000 1.082 204 V CB -1.114 30.726 31.823 0.028 0.000 0.680 204 V HN 0.471 nan 8.190 nan 0.000 0.469 205 T N -0.558 113.988 114.554 -0.015 0.000 2.857 205 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 205 T C 1.834 176.517 174.700 -0.029 0.000 1.048 205 T CA 1.391 63.489 62.100 -0.003 0.000 1.139 205 T CB -0.097 68.787 68.868 0.028 0.000 0.874 205 T HN 0.569 nan 8.240 nan 0.000 0.455 206 E N 0.622 120.782 120.200 -0.067 0.000 2.031 206 E HA -0.122 4.227 4.350 -0.002 0.000 0.193 206 E C 2.355 178.875 176.600 -0.132 0.000 0.994 206 E CA 0.888 57.230 56.400 -0.097 0.000 0.800 206 E CB 0.066 29.687 29.700 -0.131 0.000 0.752 206 E HN 0.065 nan 8.360 nan 0.000 0.447 207 K N 0.376 120.646 120.400 -0.217 0.000 2.057 207 K HA -0.075 4.243 4.320 -0.002 0.000 0.206 207 K C 2.141 178.697 176.600 -0.073 0.000 1.050 207 K CA 0.556 56.742 56.287 -0.168 0.000 0.935 207 K CB -0.767 31.598 32.500 -0.225 0.000 0.715 207 K HN 0.035 nan 8.250 nan 0.000 0.439 208 V N 1.525 121.409 119.914 -0.049 0.000 2.324 208 V HA -0.232 3.887 4.120 -0.002 0.000 0.250 208 V C 2.327 178.416 176.094 -0.008 0.000 1.060 208 V CA 1.594 63.880 62.300 -0.023 0.000 1.042 208 V CB -0.337 31.478 31.823 -0.014 0.000 0.650 208 V HN 0.209 nan 8.190 nan 0.000 0.450 209 L N -0.742 120.492 121.223 0.020 0.000 2.179 209 L HA -0.011 4.328 4.340 -0.002 0.000 0.208 209 L C 2.635 179.612 176.870 0.177 0.000 1.096 209 L CA 1.022 55.922 54.840 0.099 0.000 0.779 209 L CB -0.661 41.465 42.059 0.112 0.000 0.922 209 L HN 0.350 nan 8.230 nan 0.000 0.443 210 A N 0.422 123.292 122.820 0.083 0.000 1.858 210 A HA -0.190 4.128 4.320 -0.002 0.000 0.216 210 A C 2.540 180.159 177.584 0.058 0.000 1.190 210 A CA 1.811 53.893 52.037 0.075 0.000 0.617 210 A CB -0.780 18.229 19.000 0.015 0.000 0.827 210 A HN 0.369 nan 8.150 nan 0.000 0.443 211 A N -0.413 122.415 122.820 0.013 0.000 1.849 211 A HA -0.074 4.244 4.320 -0.002 0.000 0.217 211 A C 2.229 179.787 177.584 -0.043 0.000 1.202 211 A CA 2.240 54.272 52.037 -0.009 0.000 0.629 211 A CB -1.386 17.603 19.000 -0.017 0.000 0.834 211 A HN 0.518 nan 8.150 nan 0.000 0.447 212 V N -1.041 118.815 119.914 -0.096 0.000 2.218 212 V HA -0.399 3.720 4.120 -0.002 0.000 0.251 212 V C 2.397 178.291 176.094 -0.333 0.000 1.057 212 V CA 2.609 64.762 62.300 -0.246 0.000 1.022 212 V CB -1.491 30.131 31.823 -0.334 0.000 0.645 212 V HN 0.664 nan 8.190 nan 0.000 0.451 213 Y N 0.442 120.722 120.300 -0.034 0.000 2.132 213 Y HA -0.317 4.232 4.550 -0.002 0.000 0.280 213 Y C 2.522 178.417 175.900 -0.009 0.000 1.193 213 Y CA 2.172 60.259 58.100 -0.022 0.000 1.157 213 Y CB -0.691 37.757 38.460 -0.020 0.000 0.966 213 Y HN 0.166 nan 8.280 nan 0.000 0.511 214 K N 0.755 121.202 120.400 0.079 0.000 2.057 214 K HA -0.099 4.219 4.320 -0.002 0.000 0.207 214 K C 2.170 178.784 176.600 0.023 0.000 1.049 214 K CA 1.398 57.715 56.287 0.051 0.000 0.931 214 K CB -0.857 31.667 32.500 0.040 0.000 0.714 214 K HN 0.225 nan 8.250 nan 0.000 0.440 215 A N 0.865 123.680 122.820 -0.009 0.000 1.851 215 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 215 A C 2.128 179.730 177.584 0.030 0.000 1.195 215 A CA 1.786 53.831 52.037 0.012 0.000 0.622 215 A CB -0.920 18.051 19.000 -0.049 0.000 0.831 215 A HN 0.291 nan 8.150 nan 0.000 0.444 216 L N -0.037 121.151 121.223 -0.059 0.000 2.064 216 L HA -0.207 4.132 4.340 -0.002 0.000 0.216 216 L C 2.861 179.747 176.870 0.027 0.000 1.077 216 L CA 2.394 57.203 54.840 -0.050 0.000 0.766 216 L CB -0.747 41.227 42.059 -0.142 0.000 0.890 216 L HN 0.483 nan 8.230 nan 0.000 0.435 217 S N -1.566 114.158 115.700 0.040 0.000 2.414 217 S HA -0.128 4.341 4.470 -0.002 0.000 0.227 217 S C 1.661 176.247 174.600 -0.024 0.000 1.022 217 S CA 0.919 59.148 58.200 0.048 0.000 0.958 217 S CB -0.216 63.024 63.200 0.066 0.000 0.797 217 S HN 0.464 nan 8.310 nan 0.000 0.493 218 D N 0.792 121.163 120.400 -0.049 0.000 2.117 218 D HA -0.080 4.559 4.640 -0.002 0.000 0.197 218 D C 1.491 177.511 176.300 -0.467 0.000 0.987 218 D CA 1.172 55.069 54.000 -0.172 0.000 0.829 218 D CB -0.548 40.183 40.800 -0.114 0.000 0.961 218 D HN 0.580 nan 8.370 nan 0.000 0.460 219 H N -0.697 118.174 119.070 -0.333 0.000 2.547 219 H HA 0.047 4.602 4.556 -0.002 0.000 0.266 219 H C -0.004 175.172 175.328 -0.253 0.000 0.988 219 H CA 0.448 56.317 56.048 -0.298 0.000 1.147 219 H CB 0.093 29.765 29.762 -0.150 0.000 1.365 219 H HN 0.436 nan 8.280 nan 0.000 0.589 220 H N -1.205 117.918 119.070 0.089 0.000 2.936 220 H HA -0.144 4.411 4.556 -0.002 0.000 0.276 220 H C 0.134 175.515 175.328 0.088 0.000 1.216 220 H CA 0.298 56.390 56.048 0.073 0.000 1.132 220 H CB -2.030 27.766 29.762 0.057 0.000 1.303 220 H HN 0.355 nan 8.280 nan 0.000 0.370 221 I N -1.816 118.842 120.570 0.147 0.000 2.472 221 I HA 0.311 4.480 4.170 -0.002 0.000 0.290 221 I C 0.036 176.250 176.117 0.162 0.000 1.016 221 I CA -0.798 60.579 61.300 0.129 0.000 1.348 221 I CB 0.604 38.625 38.000 0.036 0.000 1.417 221 I HN 0.152 nan 8.210 nan 0.000 0.521 222 Y N 6.814 127.138 120.300 0.040 0.000 2.518 222 Y HA 0.443 4.992 4.550 -0.002 0.000 0.344 222 Y C 0.277 176.201 175.900 0.041 0.000 0.982 222 Y CA -0.546 57.580 58.100 0.043 0.000 1.234 222 Y CB 0.882 39.361 38.460 0.033 0.000 1.114 222 Y HN 0.778 nan 8.280 nan 0.000 0.515 223 L N 3.523 124.609 121.223 -0.228 0.000 2.093 223 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 223 L C 1.636 178.344 176.870 -0.269 0.000 1.085 223 L CA 1.394 56.141 54.840 -0.155 0.000 0.755 223 L CB -0.010 42.033 42.059 -0.027 0.000 0.904 223 L HN 0.644 nan 8.230 nan 0.000 0.435 224 E N -0.079 119.810 120.200 -0.519 0.000 2.209 224 E HA -0.162 4.187 4.350 -0.002 0.000 0.196 224 E C 1.740 178.134 176.600 -0.343 0.000 0.993 224 E CA 1.105 57.253 56.400 -0.420 0.000 0.819 224 E CB -0.229 29.188 29.700 -0.472 0.000 0.745 224 E HN 0.447 nan 8.360 nan 0.000 0.477 225 G N 0.588 109.123 108.800 -0.442 0.000 3.327 225 G HA2 0.033 3.992 3.960 -0.002 0.000 0.240 225 G HA3 0.033 3.992 3.960 -0.002 0.000 0.240 225 G C 0.194 175.051 174.900 -0.072 0.000 1.222 225 G CA 0.502 45.553 45.100 -0.082 0.000 0.871 225 G HN 0.261 nan 8.290 nan 0.000 0.525 226 T N -2.353 112.135 114.554 -0.110 0.000 2.831 226 T HA 0.764 5.113 4.350 -0.002 0.000 0.287 226 T C -0.859 173.781 174.700 -0.099 0.000 1.070 226 T CA -0.895 61.160 62.100 -0.075 0.000 1.010 226 T CB 2.111 70.947 68.868 -0.054 0.000 1.264 226 T HN -0.047 nan 8.240 nan 0.000 0.532 227 L N 0.922 122.089 121.223 -0.092 0.000 2.401 227 L HA 0.587 4.926 4.340 -0.002 0.000 0.266 227 L C -0.977 175.830 176.870 -0.104 0.000 0.991 227 L CA -1.299 53.462 54.840 -0.132 0.000 0.818 227 L CB 2.018 43.968 42.059 -0.182 0.000 1.321 227 L HN 0.532 nan 8.230 nan 0.000 0.413 228 L N 3.161 124.301 121.223 -0.137 0.000 2.380 228 L HA 0.286 4.625 4.340 -0.002 0.000 0.273 228 L C -0.054 176.713 176.870 -0.172 0.000 1.138 228 L CA 0.406 55.166 54.840 -0.133 0.000 0.832 228 L CB 0.438 42.386 42.059 -0.184 0.000 1.124 228 L HN 0.535 nan 8.230 nan 0.000 0.454 229 K N 6.742 127.077 120.400 -0.109 0.000 2.579 229 K HA 0.498 4.817 4.320 -0.002 0.000 0.225 229 K C -2.759 173.811 176.600 -0.050 0.000 0.992 229 K CA -1.530 54.696 56.287 -0.100 0.000 1.018 229 K CB 1.428 33.913 32.500 -0.024 0.000 1.249 229 K HN 0.388 nan 8.250 nan 0.000 0.489 230 P HA 0.219 nan 4.420 nan 0.000 0.288 230 P C -1.210 176.181 177.300 0.152 0.000 1.300 230 P CA -0.814 62.294 63.100 0.014 0.000 0.910 230 P CB 0.778 32.458 31.700 -0.032 0.000 1.256 231 N N 1.001 119.797 118.700 0.160 0.000 2.479 231 N HA 0.066 4.805 4.740 -0.002 0.000 0.257 231 N C 0.012 175.687 175.510 0.274 0.000 1.232 231 N CA 0.064 53.229 53.050 0.191 0.000 0.920 231 N CB 0.210 38.776 38.487 0.132 0.000 1.105 231 N HN 0.380 nan 8.380 nan 0.000 0.444 232 M N 0.587 120.330 119.600 0.239 0.000 2.228 232 M HA 0.163 4.642 4.480 -0.002 0.000 0.326 232 M C -0.068 176.283 176.300 0.084 0.000 1.122 232 M CA -0.775 54.598 55.300 0.122 0.000 1.161 232 M CB 0.991 33.542 32.600 -0.083 0.000 1.437 232 M HN 0.207 nan 8.290 nan 0.000 0.465 233 V N 1.632 121.578 119.914 0.052 0.000 2.432 233 V HA 0.377 4.496 4.120 -0.002 0.000 0.271 233 V C 0.289 176.380 176.094 -0.006 0.000 1.046 233 V CA -0.270 62.052 62.300 0.036 0.000 0.945 233 V CB 0.403 32.240 31.823 0.023 0.000 0.992 233 V HN 1.008 nan 8.190 nan 0.000 0.471 234 T N 4.033 118.587 114.554 0.000 0.000 2.896 234 T HA 0.677 5.026 4.350 -0.002 0.000 0.297 234 T C -2.898 171.762 174.700 -0.068 0.000 1.108 234 T CA -2.085 59.989 62.100 -0.043 0.000 1.004 234 T CB 2.554 71.427 68.868 0.008 0.000 1.159 234 T HN 0.356 nan 8.240 nan 0.000 0.499 235 P HA 0.371 nan 4.420 nan 0.000 0.285 235 P C 0.419 177.597 177.300 -0.202 0.000 1.282 235 P CA -0.077 62.907 63.100 -0.194 0.000 0.778 235 P CB -0.130 31.491 31.700 -0.131 0.000 1.222 236 G N -2.372 106.144 108.800 -0.473 0.000 2.437 236 G HA2 0.122 4.081 3.960 -0.002 0.000 0.319 236 G HA3 0.122 4.081 3.960 -0.002 0.000 0.319 236 G C 0.787 175.543 174.900 -0.239 0.000 1.158 236 G CA -0.182 44.576 45.100 -0.570 0.000 0.899 236 G HN 0.624 nan 8.290 nan 0.000 0.502 237 H N 1.480 120.393 119.070 -0.263 0.000 2.387 237 H HA -0.123 4.432 4.556 -0.002 0.000 0.299 237 H C 2.335 177.513 175.328 -0.250 0.000 1.099 237 H CA 1.649 57.485 56.048 -0.354 0.000 1.315 237 H CB 0.191 29.585 29.762 -0.614 0.000 1.380 237 H HN 0.447 nan 8.280 nan 0.000 0.513 238 A N 0.272 123.030 122.820 -0.104 0.000 2.276 238 A HA 0.086 4.405 4.320 -0.002 0.000 0.212 238 A C 0.988 178.509 177.584 -0.104 0.000 1.230 238 A CA -0.066 51.921 52.037 -0.084 0.000 0.844 238 A CB -0.881 18.111 19.000 -0.012 0.000 0.860 238 A HN 0.402 nan 8.150 nan 0.000 0.486 239 C N 0.600 119.822 119.300 -0.131 0.000 2.527 239 C HA 0.411 4.870 4.460 -0.002 0.000 0.396 239 C C 2.040 176.995 174.990 -0.058 0.000 1.289 239 C CA 0.549 59.518 59.018 -0.081 0.000 2.047 239 C CB 0.059 27.767 27.740 -0.054 0.000 2.568 239 C HN 0.663 nan 8.230 nan 0.000 0.573 240 T N 2.405 116.940 114.554 -0.031 0.000 2.976 240 T HA -0.001 4.348 4.350 -0.002 0.000 0.257 240 T C 0.792 175.457 174.700 -0.059 0.000 1.051 240 T CA 0.376 62.448 62.100 -0.046 0.000 1.141 240 T CB -0.247 68.595 68.868 -0.042 0.000 0.881 240 T HN 0.809 nan 8.240 nan 0.000 0.461 241 Q N 1.612 121.386 119.800 -0.044 0.000 2.304 241 Q HA 0.055 4.394 4.340 -0.002 0.000 0.301 241 Q C -0.364 175.537 176.000 -0.165 0.000 1.063 241 Q CA 0.504 56.218 55.803 -0.150 0.000 0.947 241 Q CB 0.449 29.075 28.738 -0.188 0.000 1.201 241 Q HN 0.123 nan 8.270 nan 0.000 0.389 242 K N 2.708 122.917 120.400 -0.318 0.000 2.138 242 K HA 0.447 4.766 4.320 -0.002 0.000 0.263 242 K C -0.902 175.356 176.600 -0.570 0.000 0.965 242 K CA -0.225 55.904 56.287 -0.263 0.000 0.868 242 K CB 0.828 33.226 32.500 -0.169 0.000 1.083 242 K HN 0.369 nan 8.250 nan 0.000 0.443 243 F N -0.287 119.603 119.950 -0.099 0.000 2.563 243 F HA 0.237 4.763 4.527 -0.002 0.000 0.316 243 F C 1.118 176.840 175.800 -0.131 0.000 1.076 243 F CA -0.602 57.346 58.000 -0.088 0.000 0.921 243 F CB 1.770 40.731 39.000 -0.065 0.000 1.209 243 F HN 0.508 nan 8.300 nan 0.000 0.462 244 S N -0.041 115.693 115.700 0.057 0.000 2.632 244 S HA 0.240 4.709 4.470 -0.002 0.000 0.267 244 S C 0.453 175.033 174.600 -0.034 0.000 1.193 244 S CA -0.168 58.000 58.200 -0.053 0.000 1.003 244 S CB 0.468 63.667 63.200 -0.003 0.000 1.073 244 S HN 0.749 nan 8.310 nan 0.000 0.553 245 H N -1.105 117.997 119.070 0.053 0.000 2.595 245 H HA 0.262 4.816 4.556 -0.002 0.000 0.265 245 H C 1.689 177.038 175.328 0.036 0.000 0.953 245 H CA 0.736 56.808 56.048 0.040 0.000 1.197 245 H CB 0.163 29.943 29.762 0.029 0.000 1.438 245 H HN 0.681 nan 8.280 nan 0.000 0.531 246 E N 1.437 121.718 120.200 0.135 0.000 2.250 246 E HA -0.092 4.257 4.350 -0.002 0.000 0.192 246 E C 1.529 178.179 176.600 0.084 0.000 0.986 246 E CA 0.832 57.289 56.400 0.096 0.000 0.849 246 E CB 0.242 29.986 29.700 0.074 0.000 0.797 246 E HN 0.598 nan 8.360 nan 0.000 0.482 247 E N 0.499 120.756 120.200 0.095 0.000 2.031 247 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 247 E C 2.210 178.850 176.600 0.067 0.000 0.994 247 E CA 1.345 57.807 56.400 0.103 0.000 0.800 247 E CB -0.373 29.431 29.700 0.173 0.000 0.752 247 E HN 0.295 nan 8.360 nan 0.000 0.447 248 I N 1.712 122.321 120.570 0.065 0.000 2.264 248 I HA -0.288 3.881 4.170 -0.002 0.000 0.248 248 I C 2.644 178.773 176.117 0.020 0.000 1.111 248 I CA 1.031 62.343 61.300 0.021 0.000 1.382 248 I CB -0.367 37.655 38.000 0.036 0.000 1.060 248 I HN 0.133 nan 8.210 nan 0.000 0.418 249 A N 0.161 123.005 122.820 0.040 0.000 1.933 249 A HA -0.272 4.046 4.320 -0.002 0.000 0.218 249 A C 2.257 179.866 177.584 0.041 0.000 1.175 249 A CA 1.966 54.018 52.037 0.025 0.000 0.628 249 A CB -0.521 18.500 19.000 0.036 0.000 0.814 249 A HN 0.391 nan 8.150 nan 0.000 0.444 250 M N -0.098 119.533 119.600 0.052 0.000 2.098 250 M HA 0.072 4.551 4.480 -0.002 0.000 0.262 250 M C 2.231 178.565 176.300 0.057 0.000 1.072 250 M CA 1.699 57.034 55.300 0.059 0.000 1.133 250 M CB -0.604 32.031 32.600 0.059 0.000 1.344 250 M HN 0.365 nan 8.290 nan 0.000 0.414 251 A N -0.716 122.128 122.820 0.040 0.000 1.859 251 A HA -0.230 4.088 4.320 -0.002 0.000 0.217 251 A C 2.222 179.836 177.584 0.049 0.000 1.198 251 A CA 2.747 54.802 52.037 0.030 0.000 0.629 251 A CB -1.635 17.357 19.000 -0.013 0.000 0.830 251 A HN 0.578 nan 8.150 nan 0.000 0.446 252 T N -0.470 114.110 114.554 0.044 0.000 2.607 252 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 252 T C 1.840 176.614 174.700 0.124 0.000 1.049 252 T CA 1.851 63.995 62.100 0.074 0.000 1.162 252 T CB -0.526 68.349 68.868 0.010 0.000 0.863 252 T HN 0.148 nan 8.240 nan 0.000 0.424 253 V N 1.314 121.307 119.914 0.133 0.000 2.667 253 V HA -0.119 4.000 4.120 -0.002 0.000 0.252 253 V C 2.664 178.863 176.094 0.175 0.000 1.065 253 V CA 1.660 64.076 62.300 0.193 0.000 1.083 253 V CB -0.945 30.991 31.823 0.189 0.000 0.692 253 V HN 0.557 nan 8.190 nan 0.000 0.468 254 T N 0.521 115.147 114.554 0.120 0.000 2.770 254 T HA -0.077 4.272 4.350 -0.002 0.000 0.263 254 T C 2.151 176.911 174.700 0.099 0.000 1.039 254 T CA 1.469 63.631 62.100 0.104 0.000 1.142 254 T CB -0.369 68.546 68.868 0.078 0.000 0.868 254 T HN 0.542 nan 8.240 nan 0.000 0.435 255 A N 1.380 124.250 122.820 0.083 0.000 1.948 255 A HA -0.035 4.284 4.320 -0.002 0.000 0.220 255 A C 2.264 179.885 177.584 0.062 0.000 1.177 255 A CA 1.293 53.367 52.037 0.062 0.000 0.636 255 A CB -0.927 18.103 19.000 0.050 0.000 0.815 255 A HN 0.485 nan 8.150 nan 0.000 0.449 256 L N -1.760 119.509 121.223 0.077 0.000 2.275 256 L HA -0.077 4.262 4.340 -0.002 0.000 0.215 256 L C 2.692 179.675 176.870 0.188 0.000 1.119 256 L CA 0.981 55.822 54.840 0.002 0.000 0.790 256 L CB -0.307 41.715 42.059 -0.062 0.000 0.919 256 L HN 0.352 nan 8.230 nan 0.000 0.443 257 R N -0.432 120.247 120.500 0.299 0.000 2.240 257 R HA 0.005 4.344 4.340 -0.002 0.000 0.203 257 R C 1.980 178.376 176.300 0.160 0.000 1.011 257 R CA 0.486 56.769 56.100 0.306 0.000 1.007 257 R CB 0.173 30.591 30.300 0.197 0.000 0.911 257 R HN 0.262 nan 8.270 nan 0.000 0.468 258 R N -1.292 119.273 120.500 0.108 0.000 2.312 258 R HA 0.062 4.401 4.340 -0.002 0.000 0.205 258 R C 0.999 177.320 176.300 0.035 0.000 0.904 258 R CA 1.286 57.420 56.100 0.058 0.000 1.052 258 R CB 0.758 31.084 30.300 0.042 0.000 1.014 258 R HN 0.236 nan 8.270 nan 0.000 0.503 259 T N -4.402 110.169 114.554 0.028 0.000 3.051 259 T HA 0.197 4.546 4.350 -0.002 0.000 0.254 259 T C 0.412 175.023 174.700 -0.147 0.000 0.916 259 T CA -0.250 61.837 62.100 -0.022 0.000 0.894 259 T CB 0.393 69.263 68.868 0.003 0.000 1.251 259 T HN -0.197 nan 8.240 nan 0.000 0.517 260 V N 4.415 124.232 119.914 -0.162 0.000 2.394 260 V HA 0.492 4.611 4.120 -0.002 0.000 0.282 260 V C -2.535 173.488 176.094 -0.117 0.000 1.031 260 V CA -2.142 59.868 62.300 -0.484 0.000 0.881 260 V CB 1.297 32.737 31.823 -0.638 0.000 0.982 260 V HN 0.218 nan 8.190 nan 0.000 0.451 261 P HA 0.242 nan 4.420 nan 0.000 0.274 261 P C -2.160 175.265 177.300 0.208 0.000 1.237 261 P CA -1.573 61.522 63.100 -0.008 0.000 0.793 261 P CB 0.194 31.847 31.700 -0.079 0.000 0.977 262 P HA -0.051 nan 4.420 nan 0.000 0.233 262 P C 0.928 178.255 177.300 0.044 0.000 1.167 262 P CA 0.940 64.026 63.100 -0.023 0.000 0.770 262 P CB -0.348 31.260 31.700 -0.153 0.000 0.837 263 A N -0.209 122.635 122.820 0.040 0.000 2.121 263 A HA 0.003 4.322 4.320 -0.002 0.000 0.218 263 A C 1.178 178.778 177.584 0.027 0.000 1.154 263 A CA 0.481 52.529 52.037 0.018 0.000 0.679 263 A CB -1.029 17.962 19.000 -0.015 0.000 0.795 263 A HN 0.055 nan 8.150 nan 0.000 0.458 264 V N 1.099 121.063 119.914 0.084 0.000 2.585 264 V HA 0.005 4.124 4.120 -0.002 0.000 0.296 264 V C 1.720 177.832 176.094 0.029 0.000 1.035 264 V CA 0.802 63.115 62.300 0.021 0.000 1.084 264 V CB 0.830 32.629 31.823 -0.041 0.000 0.953 264 V HN 0.591 nan 8.190 nan 0.000 0.483 265 T N 3.467 117.961 114.554 -0.098 0.000 2.759 265 T HA 0.044 4.393 4.350 -0.002 0.000 0.269 265 T C 0.714 175.333 174.700 -0.135 0.000 1.042 265 T CA 1.484 63.462 62.100 -0.202 0.000 1.140 265 T CB -0.112 68.481 68.868 -0.457 0.000 0.864 265 T HN 1.046 nan 8.240 nan 0.000 0.455 266 G N 0.270 108.990 108.800 -0.133 0.000 2.556 266 G HA2 0.484 4.443 3.960 -0.002 0.000 0.294 266 G HA3 0.484 4.443 3.960 -0.002 0.000 0.294 266 G C -1.912 172.846 174.900 -0.235 0.000 1.516 266 G CA -1.014 44.013 45.100 -0.122 0.000 0.824 266 G HN 0.405 nan 8.290 nan 0.000 0.535 267 I N -0.106 120.291 120.570 -0.289 0.000 2.378 267 I HA 0.798 4.966 4.170 -0.002 0.000 0.291 267 I C 0.176 176.017 176.117 -0.460 0.000 0.992 267 I CA -0.610 60.409 61.300 -0.468 0.000 1.154 267 I CB 2.257 39.844 38.000 -0.687 0.000 1.315 267 I HN 0.555 nan 8.210 nan 0.000 0.448 268 T N 3.496 117.814 114.554 -0.392 0.000 2.770 268 T HA 0.546 4.895 4.350 -0.002 0.000 0.297 268 T C -0.182 174.365 174.700 -0.255 0.000 0.997 268 T CA -0.379 61.542 62.100 -0.298 0.000 0.949 268 T CB -0.018 68.689 68.868 -0.267 0.000 0.941 268 T HN 0.376 nan 8.240 nan 0.000 0.457 269 F N 3.123 123.060 119.950 -0.021 0.000 2.602 269 F HA 0.330 4.856 4.527 -0.002 0.000 0.367 269 F C 0.850 176.786 175.800 0.225 0.000 1.126 269 F CA -0.876 57.184 58.000 0.099 0.000 1.321 269 F CB 0.194 39.289 39.000 0.159 0.000 1.094 269 F HN 0.587 nan 8.300 nan 0.000 0.594 270 L N 0.192 121.669 121.223 0.423 0.000 2.387 270 L HA 0.567 4.906 4.340 -0.002 0.000 0.266 270 L C 0.992 178.060 176.870 0.331 0.000 1.059 270 L CA -0.387 54.671 54.840 0.363 0.000 0.801 270 L CB 0.866 43.052 42.059 0.211 0.000 1.223 270 L HN 0.603 nan 8.230 nan 0.000 0.456 271 S N 0.486 116.269 115.700 0.137 0.000 2.388 271 S HA 0.113 4.582 4.470 -0.002 0.000 0.223 271 S C 1.416 176.004 174.600 -0.020 0.000 1.034 271 S CA 0.346 58.440 58.200 -0.177 0.000 0.963 271 S CB -1.130 61.870 63.200 -0.335 0.000 0.827 271 S HN 1.667 nan 8.310 nan 0.000 0.481 272 G N 0.920 109.751 108.800 0.053 0.000 2.395 272 G HA2 0.138 4.097 3.960 -0.002 0.000 0.292 272 G HA3 0.138 4.097 3.960 -0.002 0.000 0.292 272 G C 1.159 176.139 174.900 0.133 0.000 0.953 272 G CA 0.668 45.823 45.100 0.092 0.000 1.207 272 G HN 1.807 nan 8.290 nan 0.000 0.503 273 G N -0.944 107.929 108.800 0.122 0.000 2.420 273 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.221 273 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.221 273 G C 0.603 175.586 174.900 0.139 0.000 1.117 273 G CA 0.719 45.955 45.100 0.226 0.000 0.657 273 G HN 1.266 nan 8.290 nan 0.000 0.512 274 Q N 1.753 121.591 119.800 0.063 0.000 2.386 274 Q HA 0.467 4.806 4.340 -0.002 0.000 0.282 274 Q C 1.107 177.096 176.000 -0.019 0.000 1.050 274 Q CA 0.497 56.310 55.803 0.018 0.000 0.918 274 Q CB 0.796 29.515 28.738 -0.032 0.000 1.266 274 Q HN 0.832 nan 8.270 nan 0.000 0.423 275 S N 0.952 116.651 115.700 -0.001 0.000 2.608 275 S HA 0.023 4.491 4.470 -0.002 0.000 0.261 275 S C 0.693 175.265 174.600 -0.047 0.000 1.314 275 S CA -0.449 57.747 58.200 -0.006 0.000 0.992 275 S CB 0.886 64.098 63.200 0.020 0.000 0.935 275 S HN 0.702 nan 8.310 nan 0.000 0.564 276 E N 0.697 120.877 120.200 -0.033 0.000 2.012 276 E HA -0.177 4.172 4.350 -0.002 0.000 0.197 276 E C 2.137 178.706 176.600 -0.050 0.000 1.007 276 E CA 1.544 57.916 56.400 -0.047 0.000 0.816 276 E CB -0.199 29.497 29.700 -0.007 0.000 0.762 276 E HN 0.683 nan 8.360 nan 0.000 0.451 277 E N 0.703 120.896 120.200 -0.012 0.000 2.049 277 E HA -0.240 4.109 4.350 -0.002 0.000 0.198 277 E C 2.051 178.646 176.600 -0.008 0.000 1.007 277 E CA 0.957 57.362 56.400 0.007 0.000 0.809 277 E CB -0.246 29.478 29.700 0.040 0.000 0.749 277 E HN 0.310 nan 8.360 nan 0.000 0.450 278 E N 0.256 120.458 120.200 0.003 0.000 2.070 278 E HA -0.234 4.115 4.350 -0.002 0.000 0.197 278 E C 2.019 178.606 176.600 -0.022 0.000 1.004 278 E CA 1.130 57.542 56.400 0.019 0.000 0.805 278 E CB -0.067 29.668 29.700 0.057 0.000 0.744 278 E HN 0.194 nan 8.360 nan 0.000 0.451 279 A N 0.569 123.341 122.820 -0.079 0.000 1.884 279 A HA -0.263 4.055 4.320 -0.002 0.000 0.219 279 A C 2.414 179.997 177.584 -0.002 0.000 1.197 279 A CA 2.288 54.255 52.037 -0.116 0.000 0.637 279 A CB -0.883 17.873 19.000 -0.406 0.000 0.827 279 A HN 0.259 nan 8.150 nan 0.000 0.450 280 S N -0.653 115.026 115.700 -0.035 0.000 2.368 280 S HA -0.103 4.366 4.470 -0.002 0.000 0.225 280 S C 1.831 176.398 174.600 -0.054 0.000 1.030 280 S CA 1.478 59.610 58.200 -0.114 0.000 0.999 280 S CB -0.510 62.495 63.200 -0.326 0.000 0.844 280 S HN 0.506 nan 8.310 nan 0.000 0.459 281 I N 1.886 122.437 120.570 -0.031 0.000 2.179 281 I HA -0.202 3.967 4.170 -0.002 0.000 0.242 281 I C 2.203 178.249 176.117 -0.118 0.000 1.088 281 I CA 0.917 62.164 61.300 -0.088 0.000 1.357 281 I CB -0.449 37.348 38.000 -0.338 0.000 1.051 281 I HN 0.207 nan 8.210 nan 0.000 0.409 282 N N 0.759 119.403 118.700 -0.093 0.000 2.043 282 N HA -0.187 4.552 4.740 -0.002 0.000 0.193 282 N C 1.804 177.283 175.510 -0.050 0.000 1.037 282 N CA 1.229 54.257 53.050 -0.037 0.000 0.851 282 N CB -0.608 37.878 38.487 -0.002 0.000 1.027 282 N HN 0.168 nan 8.380 nan 0.000 0.422 283 L N 1.580 122.793 121.223 -0.016 0.000 2.043 283 L HA -0.153 4.186 4.340 -0.002 0.000 0.212 283 L C 1.757 178.633 176.870 0.010 0.000 1.075 283 L CA 1.771 56.608 54.840 -0.005 0.000 0.752 283 L CB -1.267 40.846 42.059 0.090 0.000 0.891 283 L HN 0.145 nan 8.230 nan 0.000 0.432 284 N N -0.540 118.177 118.700 0.028 0.000 2.142 284 N HA -0.103 4.636 4.740 -0.002 0.000 0.186 284 N C 1.800 177.337 175.510 0.045 0.000 1.023 284 N CA 1.477 54.564 53.050 0.062 0.000 0.852 284 N CB -0.235 38.323 38.487 0.118 0.000 0.998 284 N HN 0.480 nan 8.380 nan 0.000 0.424 285 A N 0.672 123.507 122.820 0.024 0.000 1.908 285 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 285 A C 2.256 179.862 177.584 0.036 0.000 1.181 285 A CA 1.179 53.236 52.037 0.034 0.000 0.627 285 A CB -0.897 18.130 19.000 0.044 0.000 0.818 285 A HN 0.389 nan 8.150 nan 0.000 0.445 286 I N 0.553 121.130 120.570 0.011 0.000 2.143 286 I HA -0.374 3.795 4.170 -0.002 0.000 0.245 286 I C 1.758 177.921 176.117 0.078 0.000 1.068 286 I CA 1.836 63.149 61.300 0.022 0.000 1.326 286 I CB -0.417 37.540 38.000 -0.072 0.000 1.028 286 I HN 0.455 nan 8.210 nan 0.000 0.412 287 N N 0.209 118.957 118.700 0.081 0.000 2.461 287 N HA -0.058 4.681 4.740 -0.002 0.000 0.188 287 N C 1.350 176.901 175.510 0.068 0.000 1.134 287 N CA 0.462 53.566 53.050 0.090 0.000 0.878 287 N CB 0.176 38.719 38.487 0.094 0.000 0.972 287 N HN 0.477 nan 8.380 nan 0.000 0.456 288 K N 0.438 120.873 120.400 0.058 0.000 2.352 288 K HA 0.103 4.422 4.320 -0.002 0.000 0.194 288 K C 0.499 177.127 176.600 0.047 0.000 1.038 288 K CA -0.176 56.139 56.287 0.047 0.000 1.023 288 K CB 0.412 32.936 32.500 0.040 0.000 0.840 288 K HN 0.037 nan 8.250 nan 0.000 0.519 289 C N 3.477 122.810 119.300 0.055 0.000 2.590 289 C HA 0.056 4.515 4.460 -0.002 0.000 0.411 289 C C -0.912 174.107 174.990 0.048 0.000 1.420 289 C CA -1.659 57.392 59.018 0.055 0.000 1.643 289 C CB 0.442 28.223 27.740 0.069 0.000 2.528 289 C HN 0.333 nan 8.230 nan 0.000 0.606 290 P HA -0.113 nan 4.420 nan 0.000 0.216 290 P C 0.560 177.873 177.300 0.022 0.000 1.150 290 P CA 1.050 64.166 63.100 0.027 0.000 0.837 290 P CB -0.293 31.421 31.700 0.024 0.000 0.786 291 L N -0.244 120.997 121.223 0.029 0.000 2.640 291 L HA -0.122 4.217 4.340 -0.002 0.000 0.300 291 L C 1.003 177.876 176.870 0.005 0.000 1.259 291 L CA -0.281 54.573 54.840 0.023 0.000 0.879 291 L CB -0.389 41.699 42.059 0.048 0.000 1.125 291 L HN -0.003 nan 8.230 nan 0.000 0.507 292 L N 4.616 125.819 121.223 -0.034 0.000 2.369 292 L HA 0.155 4.494 4.340 -0.002 0.000 0.279 292 L C -0.265 176.502 176.870 -0.171 0.000 1.108 292 L CA 0.100 54.886 54.840 -0.090 0.000 0.852 292 L CB 0.115 42.116 42.059 -0.097 0.000 1.169 292 L HN 0.408 nan 8.230 nan 0.000 0.452 293 K N 7.488 127.770 120.400 -0.197 0.000 2.530 293 K HA 0.424 4.743 4.320 -0.002 0.000 0.230 293 K C -1.990 174.341 176.600 -0.448 0.000 1.002 293 K CA -1.200 54.946 56.287 -0.234 0.000 1.014 293 K CB 1.070 33.620 32.500 0.084 0.000 1.286 293 K HN 0.464 nan 8.250 nan 0.000 0.480 294 P HA 0.058 nan 4.420 nan 0.000 0.253 294 P C -1.220 175.703 177.300 -0.628 0.000 1.459 294 P CA -0.098 62.517 63.100 -0.809 0.000 0.908 294 P CB 0.025 31.230 31.700 -0.826 0.000 1.470 295 W N -1.194 120.085 121.300 -0.035 0.000 3.248 295 W HA 0.599 5.258 4.660 -0.002 0.000 0.311 295 W C -0.719 175.770 176.519 -0.049 0.000 1.258 295 W CA -1.630 55.679 57.345 -0.060 0.000 1.191 295 W CB 0.851 30.258 29.460 -0.089 0.000 1.389 295 W HN -0.209 nan 8.180 nan 0.000 0.561 296 A N 2.267 125.202 122.820 0.191 0.000 2.466 296 A HA 0.558 4.877 4.320 -0.002 0.000 0.238 296 A C -0.458 177.195 177.584 0.115 0.000 1.074 296 A CA 0.183 52.283 52.037 0.105 0.000 0.774 296 A CB 0.395 19.397 19.000 0.003 0.000 1.015 296 A HN 0.670 nan 8.150 nan 0.000 0.498 297 L N 2.440 123.744 121.223 0.135 0.000 2.470 297 L HA 0.295 4.634 4.340 -0.002 0.000 0.256 297 L C 0.133 177.148 176.870 0.240 0.000 1.357 297 L CA -0.058 54.915 54.840 0.222 0.000 0.902 297 L CB 1.045 43.305 42.059 0.336 0.000 1.121 297 L HN 0.926 nan 8.230 nan 0.000 0.507 298 T N 0.280 114.911 114.554 0.128 0.000 2.724 298 T HA 0.660 5.008 4.350 -0.002 0.000 0.274 298 T C -1.100 173.640 174.700 0.067 0.000 0.984 298 T CA -0.351 61.809 62.100 0.101 0.000 1.024 298 T CB 1.313 70.145 68.868 -0.059 0.000 1.320 298 T HN 0.157 nan 8.240 nan 0.000 0.555 299 F N 0.658 120.473 119.950 -0.225 0.000 2.443 299 F HA 0.800 5.326 4.527 -0.002 0.000 0.335 299 F C 0.002 175.569 175.800 -0.388 0.000 1.104 299 F CA -1.075 56.585 58.000 -0.566 0.000 1.013 299 F CB 1.518 39.896 39.000 -1.036 0.000 1.136 299 F HN 0.343 nan 8.300 nan 0.000 0.470 300 S N 3.762 119.320 115.700 -0.237 0.000 2.312 300 S HA 0.446 4.915 4.470 -0.002 0.000 0.173 300 S C -1.931 172.834 174.600 0.276 0.000 1.488 300 S CA -0.404 57.768 58.200 -0.047 0.000 1.239 300 S CB -0.459 62.709 63.200 -0.053 0.000 1.215 300 S HN 0.538 nan 8.310 nan 0.000 0.438 301 Y N 1.621 122.044 120.300 0.205 0.000 2.341 301 Y HA 0.673 5.222 4.550 -0.002 0.000 0.337 301 Y C 1.079 177.068 175.900 0.149 0.000 1.014 301 Y CA -0.896 57.325 58.100 0.202 0.000 1.111 301 Y CB 1.671 40.279 38.460 0.246 0.000 1.194 301 Y HN 0.546 nan 8.280 nan 0.000 0.462 302 G N 2.427 111.381 108.800 0.255 0.000 2.613 302 G HA2 0.029 3.988 3.960 -0.002 0.000 0.218 302 G HA3 0.029 3.988 3.960 -0.002 0.000 0.218 302 G C 1.492 176.458 174.900 0.111 0.000 1.508 302 G CA -0.085 45.103 45.100 0.147 0.000 0.788 302 G HN 0.426 nan 8.290 nan 0.000 0.603 303 R N 0.736 121.277 120.500 0.069 0.000 2.096 303 R HA -0.081 4.258 4.340 -0.002 0.000 0.240 303 R C 2.792 179.116 176.300 0.041 0.000 1.139 303 R CA 1.469 57.597 56.100 0.047 0.000 0.952 303 R CB -0.689 29.621 30.300 0.016 0.000 0.854 303 R HN 0.329 nan 8.270 nan 0.000 0.436 304 A N 0.335 123.151 122.820 -0.007 0.000 2.178 304 A HA -0.088 4.230 4.320 -0.002 0.000 0.218 304 A C 1.842 179.480 177.584 0.091 0.000 1.157 304 A CA 1.038 53.041 52.037 -0.056 0.000 0.689 304 A CB -0.179 18.619 19.000 -0.336 0.000 0.787 304 A HN 0.231 nan 8.150 nan 0.000 0.465 305 L N -1.938 119.398 121.223 0.189 0.000 2.766 305 L HA 0.152 4.491 4.340 -0.002 0.000 0.242 305 L C 1.897 178.913 176.870 0.243 0.000 1.136 305 L CA 0.200 55.194 54.840 0.257 0.000 0.933 305 L CB 0.315 42.605 42.059 0.383 0.000 1.241 305 L HN 0.370 nan 8.230 nan 0.000 0.522 306 Q N -1.197 118.698 119.800 0.157 0.000 2.280 306 Q HA 0.223 4.562 4.340 -0.002 0.000 0.244 306 Q C 2.152 178.230 176.000 0.130 0.000 0.847 306 Q CA 0.523 56.411 55.803 0.142 0.000 0.945 306 Q CB 0.664 29.485 28.738 0.139 0.000 1.115 306 Q HN 0.433 nan 8.270 nan 0.000 0.513 307 A N 1.065 123.942 122.820 0.096 0.000 1.852 307 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 307 A C 2.204 179.842 177.584 0.090 0.000 1.215 307 A CA 2.229 54.311 52.037 0.075 0.000 0.641 307 A CB -0.923 18.108 19.000 0.052 0.000 0.838 307 A HN 0.240 nan 8.150 nan 0.000 0.450 308 S N -0.802 114.955 115.700 0.094 0.000 2.348 308 S HA -0.037 4.432 4.470 -0.002 0.000 0.221 308 S C 2.273 176.948 174.600 0.125 0.000 1.033 308 S CA 1.357 59.613 58.200 0.094 0.000 1.010 308 S CB -0.547 62.705 63.200 0.085 0.000 0.891 308 S HN 0.869 nan 8.310 nan 0.000 0.442 309 A N 0.352 123.264 122.820 0.152 0.000 2.076 309 A HA -0.055 4.264 4.320 -0.002 0.000 0.220 309 A C 2.010 179.735 177.584 0.236 0.000 1.160 309 A CA 1.181 53.331 52.037 0.187 0.000 0.653 309 A CB -0.422 18.690 19.000 0.188 0.000 0.801 309 A HN 0.457 nan 8.150 nan 0.000 0.455 310 L N -1.426 119.915 121.223 0.197 0.000 2.202 310 L HA 0.169 4.508 4.340 -0.002 0.000 0.205 310 L C 2.079 179.046 176.870 0.162 0.000 1.083 310 L CA 1.680 56.633 54.840 0.189 0.000 0.790 310 L CB -0.192 41.906 42.059 0.066 0.000 0.942 310 L HN 0.215 nan 8.230 nan 0.000 0.452 311 K N -0.848 119.621 120.400 0.114 0.000 2.217 311 K HA 0.047 4.366 4.320 -0.002 0.000 0.202 311 K C 1.922 178.583 176.600 0.102 0.000 1.051 311 K CA 1.072 57.401 56.287 0.071 0.000 0.952 311 K CB -0.051 32.481 32.500 0.053 0.000 0.736 311 K HN 0.424 nan 8.250 nan 0.000 0.453 312 A N -0.376 122.540 122.820 0.160 0.000 1.984 312 A HA -0.084 4.234 4.320 -0.002 0.000 0.214 312 A C 1.727 179.456 177.584 0.241 0.000 1.173 312 A CA 0.373 52.508 52.037 0.162 0.000 0.673 312 A CB -0.599 18.491 19.000 0.149 0.000 0.830 312 A HN 0.525 nan 8.150 nan 0.000 0.453 313 W N 0.874 122.216 121.300 0.071 0.000 2.354 313 W HA 0.042 4.702 4.660 -0.001 0.000 0.315 313 W C 1.573 178.124 176.519 0.053 0.000 1.206 313 W CA 1.993 59.395 57.345 0.095 0.000 1.290 313 W CB -0.786 28.748 29.460 0.123 0.000 1.152 313 W HN 0.696 nan 8.180 nan 0.000 0.489 314 G N -0.219 108.518 108.800 -0.105 0.000 2.258 314 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.274 314 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.274 314 G C 1.307 175.772 174.900 -0.725 0.000 1.021 314 G CA 1.167 46.070 45.100 -0.328 0.000 0.798 314 G HN 1.537 nan 8.290 nan 0.000 0.507 315 G N -1.388 106.381 108.800 -1.717 0.000 2.205 315 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.269 315 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.269 315 G C 0.404 174.814 174.900 -0.816 0.000 0.977 315 G CA 1.362 45.389 45.100 -1.788 0.000 0.652 315 G HN 1.184 nan 8.290 nan 0.000 0.539 316 K N 0.817 120.947 120.400 -0.450 0.000 2.248 316 K HA 0.379 4.697 4.320 -0.002 0.000 0.281 316 K C 1.597 178.272 176.600 0.126 0.000 1.054 316 K CA -0.348 55.868 56.287 -0.119 0.000 0.903 316 K CB 1.183 33.645 32.500 -0.063 0.000 1.077 316 K HN 0.203 nan 8.250 nan 0.000 0.474 317 K N 2.492 122.935 120.400 0.072 0.000 2.063 317 K HA -0.224 4.095 4.320 -0.002 0.000 0.208 317 K C 0.714 177.457 176.600 0.239 0.000 1.048 317 K CA 1.642 58.021 56.287 0.153 0.000 0.928 317 K CB -0.185 32.295 32.500 -0.033 0.000 0.713 317 K HN 0.503 nan 8.250 nan 0.000 0.442 318 E N 1.521 121.808 120.200 0.145 0.000 2.333 318 E HA -0.151 4.198 4.350 -0.002 0.000 0.200 318 E C 0.809 177.505 176.600 0.160 0.000 1.010 318 E CA 0.997 57.474 56.400 0.128 0.000 0.841 318 E CB -0.447 29.299 29.700 0.077 0.000 0.757 318 E HN 0.419 nan 8.360 nan 0.000 0.508 319 N N -0.011 118.825 118.700 0.227 0.000 2.268 319 N HA 0.064 4.803 4.740 -0.002 0.000 0.204 319 N C 1.061 176.723 175.510 0.254 0.000 1.124 319 N CA -0.161 53.026 53.050 0.228 0.000 0.838 319 N CB 0.192 38.826 38.487 0.245 0.000 0.994 319 N HN 0.072 nan 8.380 nan 0.000 0.489 320 L N 1.496 122.879 121.223 0.267 0.000 1.997 320 L HA -0.305 4.034 4.340 -0.002 0.000 0.227 320 L C 1.891 178.820 176.870 0.099 0.000 1.087 320 L CA 1.998 56.941 54.840 0.172 0.000 0.797 320 L CB -0.341 41.800 42.059 0.136 0.000 0.902 320 L HN 0.022 nan 8.230 nan 0.000 0.441 321 K N -0.539 119.919 120.400 0.095 0.000 2.002 321 K HA -0.066 4.253 4.320 -0.002 0.000 0.209 321 K C 2.089 178.736 176.600 0.079 0.000 1.048 321 K CA 1.576 57.905 56.287 0.070 0.000 0.930 321 K CB -1.056 31.480 32.500 0.061 0.000 0.714 321 K HN 0.497 nan 8.250 nan 0.000 0.438 322 A N 1.586 124.464 122.820 0.096 0.000 1.978 322 A HA -0.094 4.225 4.320 -0.002 0.000 0.220 322 A C 2.404 180.054 177.584 0.110 0.000 1.170 322 A CA 2.058 54.152 52.037 0.095 0.000 0.636 322 A CB -0.539 18.521 19.000 0.101 0.000 0.810 322 A HN 0.340 nan 8.150 nan 0.000 0.448 323 A N -0.786 122.113 122.820 0.132 0.000 1.968 323 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 323 A C 2.057 179.709 177.584 0.113 0.000 1.169 323 A CA 1.391 53.510 52.037 0.138 0.000 0.638 323 A CB -0.419 18.674 19.000 0.155 0.000 0.812 323 A HN 0.651 nan 8.150 nan 0.000 0.446 324 Q N -0.669 119.181 119.800 0.083 0.000 2.230 324 Q HA -0.103 4.235 4.340 -0.002 0.000 0.202 324 Q C 1.776 177.833 176.000 0.095 0.000 0.963 324 Q CA 0.849 56.714 55.803 0.104 0.000 0.866 324 Q CB -0.067 28.702 28.738 0.053 0.000 0.931 324 Q HN 0.571 nan 8.270 nan 0.000 0.452 325 E N 0.959 121.201 120.200 0.069 0.000 2.058 325 E HA -0.204 4.144 4.350 -0.002 0.000 0.194 325 E C 1.819 178.447 176.600 0.047 0.000 0.997 325 E CA 1.048 57.475 56.400 0.045 0.000 0.801 325 E CB 0.194 29.920 29.700 0.044 0.000 0.746 325 E HN 0.268 nan 8.360 nan 0.000 0.450 326 E N 0.088 120.338 120.200 0.084 0.000 2.023 326 E HA -0.186 4.163 4.350 -0.002 0.000 0.196 326 E C 1.949 178.619 176.600 0.116 0.000 1.003 326 E CA 1.036 57.494 56.400 0.097 0.000 0.809 326 E CB -0.811 28.960 29.700 0.118 0.000 0.755 326 E HN 0.358 nan 8.360 nan 0.000 0.449 327 Y N 1.369 121.675 120.300 0.011 0.000 2.109 327 Y HA -0.201 4.348 4.550 -0.002 0.000 0.285 327 Y C 2.244 178.138 175.900 -0.010 0.000 1.131 327 Y CA 1.301 59.401 58.100 0.000 0.000 1.121 327 Y CB -0.814 37.633 38.460 -0.021 0.000 0.987 327 Y HN -0.151 nan 8.280 nan 0.000 0.495 328 V N 1.922 121.623 119.914 -0.356 0.000 2.257 328 V HA -0.485 3.634 4.120 -0.002 0.000 0.257 328 V C 2.469 178.428 176.094 -0.226 0.000 1.077 328 V CA 2.708 64.798 62.300 -0.350 0.000 1.063 328 V CB -0.919 30.812 31.823 -0.153 0.000 0.664 328 V HN 0.446 nan 8.190 nan 0.000 0.450 329 K N -0.557 119.775 120.400 -0.113 0.000 2.000 329 K HA -0.233 4.086 4.320 -0.002 0.000 0.218 329 K C 2.342 178.872 176.600 -0.116 0.000 1.053 329 K CA 1.678 57.921 56.287 -0.073 0.000 0.946 329 K CB -0.425 32.065 32.500 -0.018 0.000 0.723 329 K HN 0.282 nan 8.250 nan 0.000 0.446 330 R N 0.360 120.793 120.500 -0.111 0.000 2.127 330 R HA -0.072 4.267 4.340 -0.002 0.000 0.238 330 R C 2.175 178.328 176.300 -0.244 0.000 1.134 330 R CA 1.387 57.405 56.100 -0.137 0.000 0.975 330 R CB -0.742 29.541 30.300 -0.027 0.000 0.865 330 R HN 0.322 nan 8.270 nan 0.000 0.447 331 A N 0.444 123.060 122.820 -0.340 0.000 2.119 331 A HA 0.022 4.341 4.320 -0.002 0.000 0.216 331 A C 2.261 179.677 177.584 -0.280 0.000 1.152 331 A CA 0.482 52.309 52.037 -0.349 0.000 0.708 331 A CB -0.234 18.481 19.000 -0.475 0.000 0.805 331 A HN 0.145 nan 8.150 nan 0.000 0.460 332 L N -1.010 120.074 121.223 -0.233 0.000 2.072 332 L HA -0.143 4.196 4.340 -0.002 0.000 0.205 332 L C 3.096 179.861 176.870 -0.175 0.000 1.079 332 L CA 1.164 55.914 54.840 -0.151 0.000 0.752 332 L CB -0.600 41.404 42.059 -0.092 0.000 0.906 332 L HN 0.452 nan 8.230 nan 0.000 0.436 333 A N 0.119 122.790 122.820 -0.248 0.000 1.933 333 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 333 A C 1.976 179.213 177.584 -0.577 0.000 1.175 333 A CA 1.803 53.582 52.037 -0.430 0.000 0.628 333 A CB -0.462 18.263 19.000 -0.459 0.000 0.814 333 A HN 0.444 nan 8.150 nan 0.000 0.444 334 N N -0.609 117.751 118.700 -0.566 0.000 2.376 334 N HA -0.058 4.681 4.740 -0.002 0.000 0.177 334 N C 1.885 177.099 175.510 -0.494 0.000 1.024 334 N CA 1.184 53.800 53.050 -0.723 0.000 0.893 334 N CB -0.182 37.462 38.487 -1.404 0.000 0.980 334 N HN 0.435 nan 8.380 nan 0.000 0.439 335 S N 0.695 116.205 115.700 -0.316 0.000 2.419 335 S HA 0.078 4.547 4.470 -0.002 0.000 0.233 335 S C 1.896 176.492 174.600 -0.007 0.000 1.016 335 S CA 0.497 58.673 58.200 -0.039 0.000 0.974 335 S CB 0.003 63.203 63.200 -0.001 0.000 0.786 335 S HN 0.215 nan 8.310 nan 0.000 0.492 336 L N 0.473 121.668 121.223 -0.047 0.000 2.068 336 L HA 0.057 4.396 4.340 -0.002 0.000 0.204 336 L C 2.895 179.805 176.870 0.067 0.000 1.076 336 L CA 1.102 55.970 54.840 0.046 0.000 0.753 336 L CB -0.731 41.415 42.059 0.144 0.000 0.910 336 L HN 0.395 nan 8.230 nan 0.000 0.439 337 A N 0.080 122.885 122.820 -0.025 0.000 1.877 337 A HA -0.276 4.043 4.320 -0.002 0.000 0.216 337 A C 2.408 180.015 177.584 0.038 0.000 1.186 337 A CA 1.706 53.740 52.037 -0.005 0.000 0.620 337 A CB -1.237 17.654 19.000 -0.181 0.000 0.822 337 A HN 0.713 nan 8.150 nan 0.000 0.443 338 C N -1.599 117.731 119.300 0.050 0.000 2.430 338 C HA 0.062 4.521 4.460 -0.002 0.000 0.288 338 C C 1.952 177.003 174.990 0.101 0.000 1.448 338 C CA 0.967 60.060 59.018 0.124 0.000 1.784 338 C CB -1.645 26.224 27.740 0.214 0.000 1.776 338 C HN 0.625 nan 8.230 nan 0.000 0.547 339 Q N 0.197 120.045 119.800 0.080 0.000 2.217 339 Q HA 0.282 4.621 4.340 -0.002 0.000 0.217 339 Q C 1.437 177.477 176.000 0.066 0.000 0.844 339 Q CA 0.407 56.252 55.803 0.069 0.000 0.957 339 Q CB 0.688 29.461 28.738 0.059 0.000 1.127 339 Q HN 0.775 nan 8.270 nan 0.000 0.503 340 G N 2.043 110.887 108.800 0.075 0.000 2.305 340 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.287 340 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.287 340 G C 0.301 175.242 174.900 0.068 0.000 1.036 340 G CA 0.715 45.858 45.100 0.072 0.000 0.887 340 G HN 0.268 nan 8.290 nan 0.000 0.505 341 K N -0.975 119.475 120.400 0.084 0.000 2.537 341 K HA 0.258 4.577 4.320 -0.002 0.000 0.206 341 K C 0.051 176.712 176.600 0.102 0.000 1.041 341 K CA -0.647 55.680 56.287 0.067 0.000 1.090 341 K CB 0.601 33.132 32.500 0.053 0.000 0.833 341 K HN 0.378 nan 8.250 nan 0.000 0.493 342 Y N 1.968 122.256 120.300 -0.020 0.000 2.316 342 Y HA 0.172 4.721 4.550 -0.002 0.000 0.331 342 Y C -0.262 175.620 175.900 -0.031 0.000 1.083 342 Y CA -0.565 57.516 58.100 -0.031 0.000 1.206 342 Y CB 0.889 39.323 38.460 -0.043 0.000 1.195 342 Y HN -0.007 nan 8.280 nan 0.000 0.497 343 T N 6.907 120.982 114.554 -0.797 0.000 2.930 343 T HA 0.333 4.682 4.350 -0.002 0.000 0.313 343 T C -2.470 171.699 174.700 -0.885 0.000 1.019 343 T CA -1.726 59.993 62.100 -0.634 0.000 1.004 343 T CB 1.776 70.470 68.868 -0.289 0.000 0.987 343 T HN 0.423 nan 8.240 nan 0.000 0.456 344 P HA 0.059 nan 4.420 nan 0.000 0.211 344 P C 0.398 177.565 177.300 -0.223 0.000 1.188 344 P CA 0.338 63.163 63.100 -0.458 0.000 0.904 344 P CB -0.291 31.270 31.700 -0.232 0.000 0.765 345 S N 0.681 116.286 115.700 -0.159 0.000 3.821 345 S HA 0.104 4.573 4.470 -0.002 0.000 0.161 345 S C 1.016 175.573 174.600 -0.072 0.000 0.337 345 S CA 0.978 59.122 58.200 -0.094 0.000 1.411 345 S CB -1.870 61.279 63.200 -0.085 0.000 1.415 345 S HN 0.899 nan 8.310 nan 0.000 0.281 346 G N 1.650 110.421 108.800 -0.049 0.000 2.460 346 G HA2 -0.055 3.903 3.960 -0.002 0.000 0.207 346 G HA3 -0.055 3.903 3.960 -0.002 0.000 0.207 346 G C -0.947 173.939 174.900 -0.023 0.000 1.170 346 G CA -0.340 44.742 45.100 -0.030 0.000 1.151 346 G HN 0.819 nan 8.290 nan 0.000 0.575 347 Q N -0.981 118.811 119.800 -0.014 0.000 2.474 347 Q HA 0.036 4.375 4.340 -0.002 0.000 0.282 347 Q C 0.544 176.558 176.000 0.025 0.000 1.323 347 Q CA 0.552 56.358 55.803 0.005 0.000 0.820 347 Q CB -1.375 27.354 28.738 -0.014 0.000 0.914 347 Q HN 2.389 nan 8.270 nan 0.000 0.304 348 A N 2.897 125.732 122.820 0.026 0.000 2.563 348 A HA 0.321 4.640 4.320 -0.002 0.000 0.256 348 A C 1.222 178.828 177.584 0.036 0.000 1.056 348 A CA 0.899 52.953 52.037 0.028 0.000 0.775 348 A CB 0.091 19.106 19.000 0.025 0.000 0.973 348 A HN 0.758 nan 8.150 nan 0.000 0.516 349 G N 1.543 110.363 108.800 0.034 0.000 2.522 349 G HA2 0.567 4.526 3.960 -0.002 0.000 0.223 349 G HA3 0.567 4.526 3.960 -0.002 0.000 0.223 349 G C 0.779 175.698 174.900 0.031 0.000 1.565 349 G CA 1.095 46.215 45.100 0.033 0.000 1.053 349 G HN 2.355 nan 8.290 nan 0.000 0.547 350 A N -2.946 119.891 122.820 0.028 0.000 3.569 350 A HA 0.352 4.671 4.320 -0.002 0.000 0.177 350 A C 1.885 179.486 177.584 0.028 0.000 1.298 350 A CA 1.433 53.486 52.037 0.027 0.000 1.175 350 A CB -1.412 17.606 19.000 0.030 0.000 0.815 350 A HN 2.109 nan 8.150 nan 0.000 0.392 351 A N -0.069 122.770 122.820 0.032 0.000 2.131 351 A HA 0.308 4.627 4.320 -0.002 0.000 0.220 351 A C 2.204 179.809 177.584 0.036 0.000 1.158 351 A CA 2.496 54.554 52.037 0.035 0.000 0.665 351 A CB -1.040 17.985 19.000 0.041 0.000 0.795 351 A HN 2.297 nan 8.150 nan 0.000 0.460 352 A N -0.269 122.572 122.820 0.034 0.000 2.167 352 A HA 0.150 4.469 4.320 -0.002 0.000 0.214 352 A C 1.925 179.525 177.584 0.027 0.000 1.151 352 A CA 1.567 53.622 52.037 0.030 0.000 0.735 352 A CB -0.360 18.659 19.000 0.031 0.000 0.802 352 A HN 1.039 nan 8.150 nan 0.000 0.467 353 S N -1.399 114.318 115.700 0.029 0.000 2.780 353 S HA 0.224 4.693 4.470 -0.002 0.000 0.248 353 S C 0.064 174.683 174.600 0.031 0.000 1.036 353 S CA -0.247 57.970 58.200 0.029 0.000 1.061 353 S CB -0.209 63.009 63.200 0.030 0.000 1.037 353 S HN 0.520 nan 8.310 nan 0.000 0.584 354 E N 2.737 122.956 120.200 0.032 0.000 2.338 354 E HA 0.327 4.675 4.350 -0.002 0.000 0.272 354 E C -0.063 176.567 176.600 0.050 0.000 1.029 354 E CA -0.272 56.151 56.400 0.038 0.000 0.872 354 E CB 0.790 30.511 29.700 0.036 0.000 1.015 354 E HN 0.439 nan 8.360 nan 0.000 0.417 355 S N 4.444 120.185 115.700 0.069 0.000 2.548 355 S HA 0.198 4.666 4.470 -0.002 0.000 0.277 355 S C 0.151 174.830 174.600 0.132 0.000 1.315 355 S CA -0.595 57.669 58.200 0.107 0.000 1.050 355 S CB 0.465 63.745 63.200 0.133 0.000 0.918 355 S HN 0.578 nan 8.310 nan 0.000 0.497 356 L N 3.708 125.015 121.223 0.140 0.000 3.209 356 L HA 0.458 4.797 4.340 -0.002 0.000 0.279 356 L C -0.402 176.524 176.870 0.095 0.000 1.301 356 L CA -0.442 54.450 54.840 0.088 0.000 1.004 356 L CB -0.137 41.947 42.059 0.041 0.000 1.402 356 L HN 0.688 nan 8.230 nan 0.000 0.577 357 F N 1.485 121.419 119.950 -0.026 0.000 2.411 357 F HA 0.657 5.183 4.527 -0.002 0.000 0.350 357 F C -0.234 175.501 175.800 -0.109 0.000 1.114 357 F CA -0.471 57.475 58.000 -0.090 0.000 1.135 357 F CB 0.899 39.828 39.000 -0.118 0.000 1.120 357 F HN -0.247 nan 8.300 nan 0.000 0.495 358 V N 4.077 123.470 119.914 -0.868 0.000 3.046 358 V HA 0.351 4.469 4.120 -0.002 0.000 0.316 358 V C -0.121 175.489 176.094 -0.806 0.000 1.104 358 V CA -1.277 60.635 62.300 -0.647 0.000 1.006 358 V CB 1.778 33.410 31.823 -0.317 0.000 1.058 358 V HN 0.810 nan 8.190 nan 0.000 0.440 359 S N 2.211 117.633 115.700 -0.464 0.000 2.931 359 S HA -0.083 4.385 4.470 -0.002 0.000 0.342 359 S C 0.651 175.133 174.600 -0.198 0.000 1.220 359 S CA 0.263 58.291 58.200 -0.287 0.000 1.045 359 S CB -0.408 62.665 63.200 -0.211 0.000 0.758 359 S HN 0.753 nan 8.310 nan 0.000 0.508 360 N N 3.487 122.112 118.700 -0.125 0.000 2.453 360 N HA 0.027 4.765 4.740 -0.002 0.000 0.270 360 N C 0.966 176.504 175.510 0.046 0.000 1.195 360 N CA -0.112 52.904 53.050 -0.056 0.000 0.902 360 N CB -0.120 38.318 38.487 -0.082 0.000 1.186 360 N HN 0.830 nan 8.380 nan 0.000 0.510 361 H N 1.785 120.813 119.070 -0.070 0.000 1.467 361 H HA -0.376 4.179 4.556 -0.002 0.000 0.093 361 H C 0.850 176.172 175.328 -0.011 0.000 1.184 361 H CA 2.571 58.594 56.048 -0.042 0.000 1.895 361 H CB -0.263 29.464 29.762 -0.058 0.000 2.251 361 H HN 0.461 nan 8.280 nan 0.000 0.959 362 A N -3.403 119.355 122.820 -0.102 0.000 3.528 362 A HA 0.263 4.582 4.320 -0.002 0.000 0.068 362 A C -0.355 177.168 177.584 -0.102 0.000 1.348 362 A CA 0.207 52.177 52.037 -0.112 0.000 1.666 362 A CB -0.993 17.940 19.000 -0.113 0.000 1.615 362 A HN 0.466 nan 8.150 nan 0.000 0.716 363 Y N 0.000 120.181 120.300 -0.198 0.000 2.660 363 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 363 Y CA 0.000 58.014 58.100 -0.144 0.000 1.940 363 Y CB 0.000 38.386 38.460 -0.124 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758