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 3dfo_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AANESTGSIA 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 QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSXXXXX DATA SEQUENCE XXXXXXXXSN 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 0.000 177.122 177.300 -0.297 0.000 1.155 1 P CA 0.000 63.011 63.100 -0.149 0.000 0.800 1 P CB 0.000 31.567 31.700 -0.221 0.000 0.726 2 H N 0.655 119.757 119.070 0.053 0.000 2.495 2 H HA 0.514 5.071 4.556 0.001 0.000 0.348 2 H C -0.489 174.850 175.328 0.017 0.000 1.113 2 H CA -0.398 55.661 56.048 0.019 0.000 1.195 2 H CB 2.641 32.427 29.762 0.039 0.000 1.521 2 H HN -0.032 nan 8.280 nan 0.000 0.509 3 S N 1.583 117.293 115.700 0.016 0.000 2.562 3 S HA 0.226 4.696 4.470 0.000 0.000 0.275 3 S C -0.598 173.838 174.600 -0.273 0.000 1.281 3 S CA -0.409 57.753 58.200 -0.063 0.000 1.045 3 S CB 0.061 63.221 63.200 -0.067 0.000 0.962 3 S HN 0.644 nan 8.310 nan 0.000 0.503 4 H N 2.565 121.571 119.070 -0.107 0.000 2.429 4 H HA 0.341 4.897 4.556 0.000 0.000 0.231 4 H C -2.466 172.794 175.328 -0.113 0.000 1.416 4 H CA -1.140 54.853 56.048 -0.091 0.000 1.443 4 H CB 0.075 29.786 29.762 -0.084 0.000 1.591 4 H HN 0.522 nan 8.280 nan 0.000 0.507 5 P HA -0.158 nan 4.420 nan 0.000 0.255 5 P C 0.637 177.919 177.300 -0.030 0.000 1.123 5 P CA 0.490 63.562 63.100 -0.045 0.000 0.766 5 P CB 0.605 32.276 31.700 -0.049 0.000 0.705 6 A N 4.103 126.903 122.820 -0.033 0.000 2.016 6 A HA 0.065 4.385 4.320 0.000 0.000 0.217 6 A C 0.747 178.317 177.584 -0.024 0.000 1.162 6 A CA 1.035 53.067 52.037 -0.007 0.000 0.662 6 A CB -0.133 18.889 19.000 0.036 0.000 0.812 6 A HN 0.505 nan 8.150 nan 0.000 0.450 7 L N -0.494 120.694 121.223 -0.058 0.000 2.371 7 L HA 0.418 4.758 4.340 0.000 0.000 0.262 7 L C 0.239 177.044 176.870 -0.109 0.000 1.006 7 L CA -0.824 53.959 54.840 -0.095 0.000 0.818 7 L CB 2.333 44.292 42.059 -0.166 0.000 1.354 7 L HN 0.220 nan 8.230 nan 0.000 0.415 8 T N -2.468 112.029 114.554 -0.096 0.000 2.847 8 T HA 0.348 4.698 4.350 0.000 0.000 0.279 8 T C -2.109 172.524 174.700 -0.113 0.000 0.984 8 T CA -1.733 60.317 62.100 -0.084 0.000 0.988 8 T CB 1.538 70.372 68.868 -0.056 0.000 1.040 8 T HN 0.296 nan 8.240 nan 0.000 0.528 9 P HA -0.054 nan 4.420 nan 0.000 0.216 9 P C 1.237 178.490 177.300 -0.078 0.000 1.150 9 P CA 0.984 64.031 63.100 -0.089 0.000 0.837 9 P CB 0.054 31.721 31.700 -0.054 0.000 0.786 10 E N -0.427 119.739 120.200 -0.056 0.000 2.077 10 E HA -0.188 4.162 4.350 0.000 0.000 0.193 10 E C 2.140 178.715 176.600 -0.042 0.000 0.989 10 E CA 1.250 57.627 56.400 -0.038 0.000 0.800 10 E CB -0.903 28.781 29.700 -0.027 0.000 0.746 10 E HN 0.381 nan 8.360 nan 0.000 0.452 11 Q N 0.347 120.110 119.800 -0.062 0.000 2.124 11 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 11 Q C 2.025 177.974 176.000 -0.085 0.000 0.977 11 Q CA 1.227 56.995 55.803 -0.059 0.000 0.850 11 Q CB -0.094 28.604 28.738 -0.067 0.000 0.901 11 Q HN 0.190 nan 8.270 nan 0.000 0.429 12 K N 0.853 121.136 120.400 -0.195 0.000 2.026 12 K HA -0.164 4.157 4.320 0.000 0.000 0.208 12 K C 2.093 178.700 176.600 0.012 0.000 1.048 12 K CA 1.117 57.200 56.287 -0.341 0.000 0.929 12 K CB -0.110 31.994 32.500 -0.660 0.000 0.713 12 K HN 0.025 nan 8.250 nan 0.000 0.439 13 K N 1.588 121.990 120.400 0.004 0.000 2.063 13 K HA -0.259 4.061 4.320 0.000 0.000 0.208 13 K C 2.144 178.787 176.600 0.072 0.000 1.048 13 K CA 1.870 58.189 56.287 0.054 0.000 0.928 13 K CB -0.009 32.501 32.500 0.015 0.000 0.713 13 K HN 0.169 nan 8.250 nan 0.000 0.442 14 E N 0.566 120.795 120.200 0.049 0.000 2.058 14 E HA -0.220 4.130 4.350 0.000 0.000 0.194 14 E C 2.101 178.756 176.600 0.093 0.000 0.997 14 E CA 1.378 57.812 56.400 0.057 0.000 0.801 14 E CB -0.113 29.610 29.700 0.038 0.000 0.746 14 E HN 0.348 nan 8.360 nan 0.000 0.450 15 L N 0.415 121.714 121.223 0.126 0.000 2.017 15 L HA -0.168 4.172 4.340 0.000 0.000 0.208 15 L C 2.867 179.848 176.870 0.186 0.000 1.073 15 L CA 1.301 56.241 54.840 0.167 0.000 0.745 15 L CB -0.547 41.654 42.059 0.238 0.000 0.894 15 L HN 0.193 nan 8.230 nan 0.000 0.432 16 S N -0.321 115.538 115.700 0.265 0.000 2.356 16 S HA -0.211 4.259 4.470 0.000 0.000 0.223 16 S C 1.664 176.427 174.600 0.272 0.000 1.032 16 S CA 1.660 60.021 58.200 0.267 0.000 1.005 16 S CB -0.239 63.134 63.200 0.289 0.000 0.867 16 S HN 0.388 nan 8.310 nan 0.000 0.449 17 D N 1.242 121.731 120.400 0.149 0.000 2.104 17 D HA -0.070 4.570 4.640 0.000 0.000 0.194 17 D C 1.904 178.262 176.300 0.097 0.000 0.994 17 D CA 1.276 55.331 54.000 0.092 0.000 0.830 17 D CB -0.453 40.375 40.800 0.046 0.000 0.959 17 D HN 0.468 nan 8.370 nan 0.000 0.452 18 I N 1.119 121.739 120.570 0.082 0.000 2.142 18 I HA -0.269 3.901 4.170 0.000 0.000 0.240 18 I C 2.518 178.633 176.117 -0.003 0.000 1.078 18 I CA 1.107 62.436 61.300 0.048 0.000 1.343 18 I CB -0.286 37.756 38.000 0.069 0.000 1.046 18 I HN -0.073 nan 8.210 nan 0.000 0.405 19 A N 0.283 123.103 122.820 0.001 0.000 1.917 19 A HA -0.293 4.028 4.320 0.000 0.000 0.219 19 A C 2.072 179.566 177.584 -0.150 0.000 1.182 19 A CA 2.099 54.071 52.037 -0.108 0.000 0.633 19 A CB -1.140 17.789 19.000 -0.119 0.000 0.819 19 A HN 0.462 nan 8.150 nan 0.000 0.448 20 H N -0.918 118.108 119.070 -0.074 0.000 2.389 20 H HA 0.010 4.566 4.556 0.000 0.000 0.299 20 H C 2.348 177.627 175.328 -0.081 0.000 1.081 20 H CA 1.571 57.578 56.048 -0.069 0.000 1.345 20 H CB -0.030 29.707 29.762 -0.041 0.000 1.393 20 H HN 0.409 nan 8.280 nan 0.000 0.520 21 R N 0.105 120.630 120.500 0.041 0.000 2.081 21 R HA -0.098 4.242 4.340 0.000 0.000 0.235 21 R C 2.164 178.413 176.300 -0.085 0.000 1.131 21 R CA 1.510 57.602 56.100 -0.014 0.000 0.960 21 R CB -0.294 30.001 30.300 -0.009 0.000 0.856 21 R HN 0.345 nan 8.270 nan 0.000 0.436 22 I N 0.729 121.202 120.570 -0.161 0.000 2.286 22 I HA -0.188 3.982 4.170 0.000 0.000 0.248 22 I C 1.742 177.704 176.117 -0.258 0.000 1.115 22 I CA 1.139 62.277 61.300 -0.269 0.000 1.392 22 I CB -0.056 37.659 38.000 -0.474 0.000 1.065 22 I HN 0.052 nan 8.210 nan 0.000 0.418 23 V N -1.542 118.240 119.914 -0.221 0.000 3.099 23 V HA 0.554 4.675 4.120 0.000 0.000 0.356 23 V C 0.801 176.821 176.094 -0.123 0.000 1.364 23 V CA -0.781 61.395 62.300 -0.206 0.000 1.229 23 V CB -0.973 30.718 31.823 -0.220 0.000 1.227 23 V HN 0.152 nan 8.190 nan 0.000 0.493 24 A N 1.463 124.231 122.820 -0.086 0.000 2.507 24 A HA 0.513 4.833 4.320 0.000 0.000 0.235 24 A C -1.969 175.593 177.584 -0.037 0.000 1.070 24 A CA -0.852 51.164 52.037 -0.035 0.000 0.768 24 A CB -0.640 18.347 19.000 -0.022 0.000 1.011 24 A HN 0.498 nan 8.150 nan 0.000 0.502 25 P HA 0.102 nan 4.420 nan 0.000 0.259 25 P C 1.051 178.352 177.300 0.001 0.000 1.163 25 P CA 2.284 65.383 63.100 -0.001 0.000 0.760 25 P CB 0.214 31.918 31.700 0.007 0.000 0.762 26 G N 2.070 110.878 108.800 0.014 0.000 2.179 26 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 26 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 26 G C 0.038 174.960 174.900 0.037 0.000 0.977 26 G CA -0.020 45.102 45.100 0.037 0.000 0.641 26 G HN 0.544 nan 8.290 nan 0.000 0.533 27 K N 0.169 120.549 120.400 -0.034 0.000 2.156 27 K HA 0.668 4.988 4.320 0.000 0.000 0.250 27 K C 0.502 176.881 176.600 -0.368 0.000 0.955 27 K CA -0.168 56.052 56.287 -0.112 0.000 0.855 27 K CB 2.046 34.477 32.500 -0.115 0.000 1.101 27 K HN 0.347 nan 8.250 nan 0.000 0.434 28 G N 1.118 109.508 108.800 -0.683 0.000 2.975 28 G HA2 0.649 4.609 3.960 0.000 0.000 0.291 28 G HA3 0.649 4.609 3.960 0.000 0.000 0.291 28 G C -1.230 173.115 174.900 -0.925 0.000 1.334 28 G CA -0.787 43.333 45.100 -1.633 0.000 0.843 28 G HN 0.446 nan 8.290 nan 0.000 0.548 29 I N 0.380 120.451 120.570 -0.831 0.000 2.433 29 I HA 0.334 4.504 4.170 0.000 0.000 0.292 29 I C -0.979 175.188 176.117 0.085 0.000 1.001 29 I CA -0.761 60.407 61.300 -0.219 0.000 1.119 29 I CB 2.161 40.073 38.000 -0.147 0.000 1.289 29 I HN 0.291 nan 8.210 nan 0.000 0.438 30 L N 6.937 128.252 121.223 0.153 0.000 2.261 30 L HA 0.595 4.935 4.340 0.000 0.000 0.289 30 L C 0.138 177.080 176.870 0.120 0.000 1.059 30 L CA -0.010 54.947 54.840 0.195 0.000 0.816 30 L CB 0.847 42.998 42.059 0.153 0.000 1.191 30 L HN 0.671 nan 8.230 nan 0.000 0.431 31 A N 4.998 127.902 122.820 0.140 0.000 2.506 31 A HA 0.691 5.011 4.320 0.000 0.000 0.320 31 A C 0.562 178.172 177.584 0.044 0.000 1.424 31 A CA 0.130 52.227 52.037 0.101 0.000 1.044 31 A CB -0.012 19.069 19.000 0.135 0.000 1.140 31 A HN 1.085 nan 8.150 nan 0.000 0.538 32 A N 3.354 126.167 122.820 -0.011 0.000 2.793 32 A HA 0.240 4.561 4.320 0.000 0.000 0.301 32 A C 0.639 178.207 177.584 -0.027 0.000 1.172 32 A CA -0.306 51.695 52.037 -0.059 0.000 0.973 32 A CB -0.334 18.558 19.000 -0.180 0.000 1.164 32 A HN 0.815 nan 8.150 nan 0.000 0.542 33 N N 0.088 118.797 118.700 0.015 0.000 2.378 33 N HA 0.049 4.789 4.740 0.000 0.000 0.243 33 N C -0.807 174.724 175.510 0.035 0.000 1.137 33 N CA -0.107 52.987 53.050 0.074 0.000 0.862 33 N CB 0.251 38.783 38.487 0.076 0.000 1.116 33 N HN 0.354 nan 8.380 nan 0.000 0.499 34 E N 1.169 121.339 120.200 -0.050 0.000 2.384 34 E HA 0.086 4.436 4.350 0.000 0.000 0.266 34 E C 0.357 176.660 176.600 -0.494 0.000 1.012 34 E CA -0.251 56.047 56.400 -0.170 0.000 0.901 34 E CB 0.757 30.404 29.700 -0.089 0.000 0.967 34 E HN 0.410 nan 8.360 nan 0.000 0.435 35 S N 1.321 116.596 115.700 -0.709 0.000 2.645 35 S HA 0.135 4.606 4.470 0.000 0.000 0.266 35 S C 1.042 175.301 174.600 -0.569 0.000 1.258 35 S CA -0.541 56.905 58.200 -1.257 0.000 0.990 35 S CB 1.206 63.918 63.200 -0.814 0.000 0.967 35 S HN 0.479 nan 8.310 nan 0.000 0.556 36 T N 1.403 115.711 114.554 -0.410 0.000 2.699 36 T HA -0.055 4.296 4.350 0.000 0.000 0.268 36 T C 1.961 176.592 174.700 -0.115 0.000 1.036 36 T CA 1.924 63.937 62.100 -0.145 0.000 1.147 36 T CB -1.138 67.711 68.868 -0.032 0.000 0.862 36 T HN 0.860 nan 8.240 nan 0.000 0.446 37 G N 1.118 109.843 108.800 -0.125 0.000 2.394 37 G HA2 -0.158 3.803 3.960 0.000 0.000 0.215 37 G HA3 -0.158 3.803 3.960 0.000 0.000 0.215 37 G C 1.854 176.700 174.900 -0.090 0.000 1.165 37 G CA 1.104 46.153 45.100 -0.085 0.000 0.784 37 G HN 0.632 nan 8.290 nan 0.000 0.535 38 S N -0.266 115.357 115.700 -0.128 0.000 2.489 38 S HA 0.160 4.631 4.470 0.000 0.000 0.228 38 S C 2.038 176.589 174.600 -0.082 0.000 0.995 38 S CA 0.458 58.598 58.200 -0.101 0.000 0.934 38 S CB 0.000 63.131 63.200 -0.116 0.000 0.771 38 S HN 0.316 nan 8.310 nan 0.000 0.522 39 I N 0.569 121.084 120.570 -0.092 0.000 3.860 39 I HA 0.288 4.458 4.170 0.000 0.000 0.319 39 I C 2.243 178.334 176.117 -0.043 0.000 1.279 39 I CA 0.344 61.611 61.300 -0.055 0.000 1.220 39 I CB -0.166 37.809 38.000 -0.041 0.000 1.027 39 I HN 0.345 nan 8.210 nan 0.000 0.428 40 A N 1.239 124.031 122.820 -0.047 0.000 1.865 40 A HA -0.295 4.025 4.320 0.000 0.000 0.217 40 A C 2.341 179.903 177.584 -0.037 0.000 1.191 40 A CA 2.155 54.170 52.037 -0.036 0.000 0.623 40 A CB -0.593 18.386 19.000 -0.035 0.000 0.826 40 A HN 0.437 nan 8.150 nan 0.000 0.444 41 K N -0.792 119.585 120.400 -0.038 0.000 2.032 41 K HA -0.237 4.084 4.320 0.000 0.000 0.209 41 K C 2.286 178.861 176.600 -0.042 0.000 1.048 41 K CA 1.787 58.052 56.287 -0.037 0.000 0.927 41 K CB -0.167 32.313 32.500 -0.033 0.000 0.712 41 K HN 0.325 nan 8.250 nan 0.000 0.441 42 R N 0.573 121.048 120.500 -0.042 0.000 2.083 42 R HA -0.081 4.259 4.340 0.000 0.000 0.237 42 R C 2.292 178.550 176.300 -0.069 0.000 1.137 42 R CA 1.654 57.724 56.100 -0.050 0.000 0.951 42 R CB -0.388 29.883 30.300 -0.049 0.000 0.851 42 R HN 0.246 nan 8.270 nan 0.000 0.434 43 L N 0.186 121.370 121.223 -0.065 0.000 2.141 43 L HA -0.165 4.175 4.340 0.000 0.000 0.209 43 L C 2.304 179.121 176.870 -0.088 0.000 1.094 43 L CA 1.220 56.012 54.840 -0.079 0.000 0.763 43 L CB -0.423 41.612 42.059 -0.040 0.000 0.908 43 L HN 0.299 nan 8.230 nan 0.000 0.437 44 Q N -0.145 119.616 119.800 -0.066 0.000 2.119 44 Q HA -0.151 4.189 4.340 0.000 0.000 0.201 44 Q C 2.451 178.411 176.000 -0.067 0.000 0.972 44 Q CA 1.706 57.471 55.803 -0.062 0.000 0.847 44 Q CB -0.126 28.584 28.738 -0.047 0.000 0.903 44 Q HN 0.599 nan 8.270 nan 0.000 0.433 45 S N 1.105 116.767 115.700 -0.063 0.000 2.440 45 S HA -0.123 4.347 4.470 0.000 0.000 0.238 45 S C 1.693 176.249 174.600 -0.074 0.000 1.010 45 S CA 1.075 59.240 58.200 -0.059 0.000 0.972 45 S CB -0.526 62.645 63.200 -0.048 0.000 0.774 45 S HN 0.556 nan 8.310 nan 0.000 0.501 46 I N -2.879 117.629 120.570 -0.103 0.000 3.877 46 I HA 0.583 4.753 4.170 0.000 0.000 0.332 46 I C 0.900 176.918 176.117 -0.165 0.000 1.525 46 I CA -0.281 60.936 61.300 -0.139 0.000 1.146 46 I CB -0.433 37.455 38.000 -0.187 0.000 1.137 46 I HN 0.209 nan 8.210 nan 0.000 0.424 47 G N 2.193 110.918 108.800 -0.125 0.000 2.393 47 G HA2 -0.234 3.726 3.960 0.000 0.000 0.299 47 G HA3 -0.234 3.726 3.960 0.000 0.000 0.299 47 G C -0.066 174.744 174.900 -0.151 0.000 0.990 47 G CA 0.759 45.788 45.100 -0.118 0.000 1.118 47 G HN 0.524 nan 8.290 nan 0.000 0.513 48 T N -0.104 114.353 114.554 -0.161 0.000 2.812 48 T HA 0.427 4.777 4.350 0.000 0.000 0.282 48 T C 0.132 174.776 174.700 -0.093 0.000 0.990 48 T CA -0.544 61.449 62.100 -0.179 0.000 0.960 48 T CB 1.929 70.615 68.868 -0.303 0.000 0.948 48 T HN 0.470 nan 8.240 nan 0.000 0.438 49 E N 3.080 123.241 120.200 -0.064 0.000 2.417 49 E HA -0.044 4.306 4.350 0.000 0.000 0.261 49 E C 0.164 176.768 176.600 0.007 0.000 1.000 49 E CA -0.288 56.097 56.400 -0.026 0.000 0.919 49 E CB 0.373 30.063 29.700 -0.017 0.000 0.955 49 E HN 0.367 nan 8.360 nan 0.000 0.455 50 N N 4.136 122.842 118.700 0.010 0.000 2.671 50 N HA -0.001 4.739 4.740 0.000 0.000 0.274 50 N C -1.200 174.340 175.510 0.051 0.000 1.188 50 N CA 0.139 53.209 53.050 0.033 0.000 1.065 50 N CB 0.014 38.510 38.487 0.015 0.000 1.415 50 N HN 0.501 nan 8.380 nan 0.000 0.511 51 T N -1.437 113.164 114.554 0.078 0.000 2.932 51 T HA 0.280 4.630 4.350 0.000 0.000 0.289 51 T C 1.008 175.780 174.700 0.120 0.000 1.039 51 T CA -0.786 61.365 62.100 0.085 0.000 1.024 51 T CB 1.902 70.816 68.868 0.076 0.000 1.090 51 T HN 0.308 nan 8.240 nan 0.000 0.496 52 E N -0.032 120.239 120.200 0.118 0.000 2.160 52 E HA -0.222 4.128 4.350 0.000 0.000 0.195 52 E C 1.665 178.368 176.600 0.171 0.000 0.991 52 E CA 1.355 57.842 56.400 0.146 0.000 0.810 52 E CB 0.054 29.834 29.700 0.133 0.000 0.742 52 E HN 0.757 nan 8.360 nan 0.000 0.466 53 E N 1.063 121.357 120.200 0.155 0.000 2.047 53 E HA -0.170 4.180 4.350 0.000 0.000 0.191 53 E C 1.692 178.445 176.600 0.254 0.000 0.987 53 E CA 1.570 58.077 56.400 0.179 0.000 0.799 53 E CB -0.243 29.534 29.700 0.128 0.000 0.752 53 E HN 0.226 nan 8.360 nan 0.000 0.449 54 N N 0.402 119.254 118.700 0.253 0.000 2.188 54 N HA -0.102 4.638 4.740 0.000 0.000 0.184 54 N C 1.832 177.602 175.510 0.435 0.000 1.018 54 N CA 0.990 54.275 53.050 0.391 0.000 0.858 54 N CB -0.234 38.446 38.487 0.321 0.000 0.989 54 N HN 0.204 nan 8.380 nan 0.000 0.426 55 R N 0.789 121.470 120.500 0.303 0.000 2.066 55 R HA 0.002 4.342 4.340 0.000 0.000 0.232 55 R C 2.293 178.730 176.300 0.228 0.000 1.131 55 R CA 0.751 57.009 56.100 0.264 0.000 0.955 55 R CB -0.225 30.194 30.300 0.197 0.000 0.851 55 R HN 0.219 nan 8.270 nan 0.000 0.432 56 R N 0.209 120.862 120.500 0.255 0.000 2.081 56 R HA -0.172 4.168 4.340 0.000 0.000 0.235 56 R C 2.109 178.562 176.300 0.255 0.000 1.131 56 R CA 1.550 57.826 56.100 0.293 0.000 0.960 56 R CB -0.303 30.180 30.300 0.305 0.000 0.856 56 R HN 0.147 nan 8.270 nan 0.000 0.436 57 F N 0.358 120.387 119.950 0.133 0.000 2.134 57 F HA -0.238 4.289 4.527 0.000 0.000 0.299 57 F C 2.056 177.757 175.800 -0.165 0.000 1.097 57 F CA 1.474 59.506 58.000 0.055 0.000 1.264 57 F CB -0.588 38.499 39.000 0.144 0.000 1.001 57 F HN 0.073 nan 8.300 nan 0.000 0.479 58 Y N 1.197 121.281 120.300 -0.359 0.000 2.114 58 Y HA -0.200 4.350 4.550 0.000 0.000 0.284 58 Y C 2.479 178.026 175.900 -0.588 0.000 1.143 58 Y CA 1.870 59.501 58.100 -0.781 0.000 1.135 58 Y CB -0.745 37.371 38.460 -0.573 0.000 0.980 58 Y HN -0.111 nan 8.280 nan 0.000 0.499 59 R N 0.556 120.715 120.500 -0.570 0.000 2.081 59 R HA -0.185 4.155 4.340 0.000 0.000 0.235 59 R C 2.452 178.272 176.300 -0.800 0.000 1.131 59 R CA 1.772 57.428 56.100 -0.739 0.000 0.960 59 R CB -1.016 28.924 30.300 -0.600 0.000 0.856 59 R HN 0.613 nan 8.270 nan 0.000 0.436 60 Q N 0.354 119.796 119.800 -0.597 0.000 2.096 60 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 60 Q C 2.027 177.746 176.000 -0.468 0.000 0.982 60 Q CA 1.810 57.394 55.803 -0.365 0.000 0.850 60 Q CB -0.254 28.461 28.738 -0.038 0.000 0.901 60 Q HN 0.426 nan 8.270 nan 0.000 0.422 61 L N 0.220 121.035 121.223 -0.680 0.000 2.013 61 L HA -0.237 4.103 4.340 0.000 0.000 0.212 61 L C 2.172 178.752 176.870 -0.482 0.000 1.073 61 L CA 1.426 55.889 54.840 -0.630 0.000 0.753 61 L CB -0.192 41.387 42.059 -0.799 0.000 0.890 61 L HN 0.336 nan 8.230 nan 0.000 0.432 62 L N -0.779 120.051 121.223 -0.654 0.000 2.044 62 L HA -0.200 4.140 4.340 0.000 0.000 0.205 62 L C 2.503 179.123 176.870 -0.417 0.000 1.075 62 L CA 1.065 55.497 54.840 -0.680 0.000 0.747 62 L CB -0.496 40.982 42.059 -0.968 0.000 0.903 62 L HN 0.302 nan 8.230 nan 0.000 0.435 63 L N -0.349 120.622 121.223 -0.420 0.000 2.201 63 L HA -0.129 4.211 4.340 0.000 0.000 0.212 63 L C 2.227 179.031 176.870 -0.111 0.000 1.105 63 L CA 1.559 56.245 54.840 -0.256 0.000 0.775 63 L CB -0.807 41.037 42.059 -0.358 0.000 0.913 63 L HN 0.448 nan 8.230 nan 0.000 0.440 64 T N -2.983 111.500 114.554 -0.119 0.000 3.163 64 T HA 0.430 4.780 4.350 0.000 0.000 0.252 64 T C 0.784 175.471 174.700 -0.022 0.000 1.056 64 T CA -0.020 62.051 62.100 -0.047 0.000 0.947 64 T CB -0.076 68.765 68.868 -0.046 0.000 1.016 64 T HN 0.175 nan 8.240 nan 0.000 0.554 65 A N 2.659 125.485 122.820 0.010 0.000 2.547 65 A HA 0.364 4.684 4.320 0.000 0.000 0.233 65 A C 0.545 178.148 177.584 0.032 0.000 1.067 65 A CA -0.185 51.888 52.037 0.060 0.000 0.763 65 A CB -0.385 18.741 19.000 0.210 0.000 1.007 65 A HN 0.796 nan 8.150 nan 0.000 0.506 66 D N 0.445 120.855 120.400 0.016 0.000 2.364 66 D HA 0.090 4.730 4.640 0.000 0.000 0.236 66 D C 0.067 176.366 176.300 -0.002 0.000 1.221 66 D CA 0.257 54.260 54.000 0.005 0.000 0.891 66 D CB 0.253 41.054 40.800 0.002 0.000 1.190 66 D HN 0.476 nan 8.370 nan 0.000 0.449 67 D N -0.579 119.821 120.400 -0.000 0.000 2.362 67 D HA -0.160 4.480 4.640 0.000 0.000 0.215 67 D C 1.684 177.977 176.300 -0.012 0.000 0.978 67 D CA 0.877 54.876 54.000 -0.002 0.000 0.921 67 D CB -0.015 40.785 40.800 0.001 0.000 0.895 67 D HN 0.363 nan 8.370 nan 0.000 0.494 68 R N -0.136 120.350 120.500 -0.023 0.000 2.152 68 R HA -0.095 4.245 4.340 0.000 0.000 0.232 68 R C 2.185 178.454 176.300 -0.052 0.000 1.117 68 R CA 1.123 57.202 56.100 -0.035 0.000 0.981 68 R CB -0.204 30.069 30.300 -0.044 0.000 0.870 68 R HN 0.314 nan 8.270 nan 0.000 0.451 69 V N -1.439 118.436 119.914 -0.065 0.000 2.871 69 V HA -0.069 4.051 4.120 0.000 0.000 0.256 69 V C 1.279 177.362 176.094 -0.019 0.000 1.082 69 V CA 1.253 63.504 62.300 -0.081 0.000 1.105 69 V CB -0.411 31.341 31.823 -0.117 0.000 0.713 69 V HN 0.084 nan 8.190 nan 0.000 0.473 70 N N 2.456 121.153 118.700 -0.005 0.000 2.049 70 N HA -0.130 4.610 4.740 0.000 0.000 0.198 70 N C -0.359 175.155 175.510 0.006 0.000 1.030 70 N CA 2.698 55.752 53.050 0.007 0.000 0.870 70 N CB -1.786 36.704 38.487 0.005 0.000 1.045 70 N HN 0.528 nan 8.380 nan 0.000 0.434 71 P HA 0.143 nan 4.420 nan 0.000 0.241 71 P C 0.421 177.730 177.300 0.016 0.000 1.191 71 P CA 0.718 63.821 63.100 0.005 0.000 0.771 71 P CB 0.051 31.753 31.700 0.004 0.000 0.929 72 C N -0.552 118.763 119.300 0.025 0.000 2.527 72 C HA 0.223 4.683 4.460 0.000 0.000 0.280 72 C C 1.182 176.236 174.990 0.107 0.000 1.353 72 C CA -0.051 59.013 59.018 0.076 0.000 1.749 72 C CB -0.387 27.381 27.740 0.046 0.000 2.088 72 C HN 0.088 nan 8.230 nan 0.000 0.508 73 I N 1.970 122.575 120.570 0.059 0.000 2.328 73 I HA 0.280 4.450 4.170 0.000 0.000 0.287 73 I C 1.293 177.401 176.117 -0.016 0.000 1.012 73 I CA 0.173 61.500 61.300 0.044 0.000 1.195 73 I CB 0.295 38.352 38.000 0.094 0.000 1.350 73 I HN 0.251 nan 8.210 nan 0.000 0.464 74 G N 4.631 113.377 108.800 -0.091 0.000 2.662 74 G HA2 0.349 4.309 3.960 0.000 0.000 0.212 74 G HA3 0.349 4.309 3.960 0.000 0.000 0.212 74 G C 0.599 175.443 174.900 -0.094 0.000 1.141 74 G CA 0.324 45.360 45.100 -0.106 0.000 0.797 74 G HN 0.723 nan 8.290 nan 0.000 0.531 75 G N -1.410 107.343 108.800 -0.079 0.000 2.704 75 G HA2 0.492 4.452 3.960 0.000 0.000 0.293 75 G HA3 0.492 4.452 3.960 0.000 0.000 0.293 75 G C -2.125 172.870 174.900 0.157 0.000 1.421 75 G CA -0.387 44.740 45.100 0.046 0.000 0.870 75 G HN 0.350 nan 8.290 nan 0.000 0.492 76 V N 1.401 121.477 119.914 0.270 0.000 2.569 76 V HA 0.421 4.541 4.120 0.000 0.000 0.301 76 V C -0.289 175.850 176.094 0.074 0.000 1.044 76 V CA -0.556 61.825 62.300 0.134 0.000 0.874 76 V CB 1.581 33.416 31.823 0.020 0.000 1.002 76 V HN 0.673 nan 8.190 nan 0.000 0.424 77 I N 5.929 126.529 120.570 0.050 0.000 2.325 77 I HA 0.452 4.622 4.170 0.000 0.000 0.291 77 I C -0.360 175.697 176.117 -0.100 0.000 1.019 77 I CA -0.159 61.092 61.300 -0.081 0.000 1.302 77 I CB 0.943 38.954 38.000 0.020 0.000 1.401 77 I HN 0.352 nan 8.210 nan 0.000 0.485 78 L N 5.350 126.473 121.223 -0.166 0.000 2.313 78 L HA 0.542 4.882 4.340 0.000 0.000 0.268 78 L C -0.489 176.354 176.870 -0.046 0.000 1.010 78 L CA -0.811 53.962 54.840 -0.112 0.000 0.814 78 L CB 1.833 43.792 42.059 -0.167 0.000 1.304 78 L HN 0.386 nan 8.230 nan 0.000 0.441 79 F N -0.441 119.443 119.950 -0.110 0.000 2.377 79 F HA 0.247 4.774 4.527 0.000 0.000 0.328 79 F C 1.448 177.242 175.800 -0.010 0.000 1.094 79 F CA -0.119 57.854 58.000 -0.046 0.000 1.093 79 F CB 0.892 39.894 39.000 0.003 0.000 1.214 79 F HN 0.534 nan 8.300 nan 0.000 0.518 80 H N 1.747 120.285 119.070 -0.886 0.000 2.292 80 H HA -0.255 4.301 4.556 0.000 0.000 0.292 80 H C 2.140 177.398 175.328 -0.117 0.000 1.100 80 H CA 2.651 58.417 56.048 -0.470 0.000 1.238 80 H CB -0.049 29.416 29.762 -0.494 0.000 1.355 80 H HN 0.838 nan 8.280 nan 0.000 0.484 81 E N -0.997 119.247 120.200 0.074 0.000 2.049 81 E HA -0.204 4.146 4.350 0.000 0.000 0.198 81 E C 1.963 178.700 176.600 0.229 0.000 1.007 81 E CA 2.053 58.628 56.400 0.292 0.000 0.809 81 E CB -0.087 29.867 29.700 0.423 0.000 0.749 81 E HN 0.604 nan 8.360 nan 0.000 0.450 82 T N 1.460 116.131 114.554 0.195 0.000 2.867 82 T HA -0.142 4.208 4.350 0.000 0.000 0.268 82 T C 1.750 176.518 174.700 0.113 0.000 1.057 82 T CA 0.903 63.114 62.100 0.185 0.000 1.136 82 T CB -0.229 68.680 68.868 0.068 0.000 0.874 82 T HN 0.131 nan 8.240 nan 0.000 0.466 83 L N 0.347 121.490 121.223 -0.132 0.000 2.187 83 L HA -0.049 4.291 4.340 0.000 0.000 0.213 83 L C 1.062 177.626 176.870 -0.511 0.000 1.100 83 L CA 1.651 56.256 54.840 -0.391 0.000 0.765 83 L CB -0.527 41.110 42.059 -0.703 0.000 0.904 83 L HN 0.289 nan 8.230 nan 0.000 0.437 84 Y N -1.007 119.282 120.300 -0.019 0.000 2.555 84 Y HA 0.344 4.894 4.550 0.000 0.000 0.259 84 Y C 0.797 176.691 175.900 -0.010 0.000 1.179 84 Y CA -0.627 57.461 58.100 -0.020 0.000 1.230 84 Y CB -0.175 38.264 38.460 -0.035 0.000 1.146 84 Y HN 0.256 nan 8.280 nan 0.000 0.526 85 Q N 0.446 120.302 119.800 0.094 0.000 2.195 85 Q HA 0.505 4.846 4.340 0.000 0.000 0.250 85 Q C -0.553 175.146 176.000 -0.501 0.000 0.988 85 Q CA -0.872 54.900 55.803 -0.052 0.000 0.911 85 Q CB 1.898 30.733 28.738 0.162 0.000 1.258 85 Q HN 0.137 nan 8.270 nan 0.000 0.475 86 K N -0.106 119.910 120.400 -0.640 0.000 2.395 86 K HA 0.671 4.991 4.320 0.000 0.000 0.247 86 K C -1.014 175.062 176.600 -0.873 0.000 0.973 86 K CA -0.738 55.097 56.287 -0.754 0.000 0.828 86 K CB 1.887 34.197 32.500 -0.316 0.000 1.272 86 K HN 0.634 nan 8.250 nan 0.000 0.439 87 A N 0.759 123.195 122.820 -0.640 0.000 2.296 87 A HA 0.088 4.408 4.320 0.000 0.000 0.264 87 A C 0.465 177.989 177.584 -0.100 0.000 1.097 87 A CA -0.160 51.741 52.037 -0.228 0.000 0.811 87 A CB 0.060 19.042 19.000 -0.030 0.000 1.072 87 A HN 0.845 nan 8.150 nan 0.000 0.495 88 D N 0.474 120.878 120.400 0.006 0.000 2.133 88 D HA -0.178 4.462 4.640 0.000 0.000 0.195 88 D C 0.958 177.262 176.300 0.006 0.000 0.997 88 D CA 1.950 55.969 54.000 0.030 0.000 0.840 88 D CB -0.258 40.589 40.800 0.078 0.000 0.947 88 D HN 0.754 nan 8.370 nan 0.000 0.452 89 D N -0.727 119.673 120.400 -0.000 0.000 2.338 89 D HA 0.055 4.695 4.640 0.000 0.000 0.239 89 D C 1.532 177.818 176.300 -0.023 0.000 1.095 89 D CA 0.881 54.879 54.000 -0.004 0.000 0.888 89 D CB -0.223 40.579 40.800 0.004 0.000 0.899 89 D HN 0.291 nan 8.370 nan 0.000 0.525 90 G N 0.315 109.086 108.800 -0.048 0.000 2.225 90 G HA2 -0.343 3.617 3.960 0.000 0.000 0.254 90 G HA3 -0.343 3.617 3.960 0.000 0.000 0.254 90 G C 0.369 175.219 174.900 -0.083 0.000 0.988 90 G CA -0.051 45.012 45.100 -0.062 0.000 0.625 90 G HN 0.476 nan 8.290 nan 0.000 0.527 91 R N 1.457 121.910 120.500 -0.077 0.000 2.449 91 R HA 0.342 4.682 4.340 0.000 0.000 0.296 91 R C -2.435 173.784 176.300 -0.136 0.000 1.047 91 R CA -1.304 54.753 56.100 -0.071 0.000 1.018 91 R CB 0.347 30.629 30.300 -0.030 0.000 0.962 91 R HN 0.170 nan 8.270 nan 0.000 0.428 92 P HA -0.053 nan 4.420 nan 0.000 0.268 92 P C 0.180 177.441 177.300 -0.066 0.000 1.204 92 P CA 0.067 63.083 63.100 -0.140 0.000 0.768 92 P CB 0.342 32.004 31.700 -0.064 0.000 0.842 93 F N 4.296 124.210 119.950 -0.059 0.000 2.115 93 F HA -0.145 4.382 4.527 0.000 0.000 0.300 93 F C -0.458 175.291 175.800 -0.085 0.000 1.092 93 F CA 1.813 59.766 58.000 -0.078 0.000 1.245 93 F CB -2.717 36.225 39.000 -0.096 0.000 0.995 93 F HN 0.441 nan 8.300 nan 0.000 0.481 94 P HA -0.217 nan 4.420 nan 0.000 0.216 94 P C 1.708 179.019 177.300 0.020 0.000 1.150 94 P CA 1.744 64.848 63.100 0.006 0.000 0.837 94 P CB -0.173 31.495 31.700 -0.053 0.000 0.786 95 Q N -0.323 119.490 119.800 0.022 0.000 2.119 95 Q HA -0.113 4.227 4.340 0.000 0.000 0.201 95 Q C 1.841 177.861 176.000 0.033 0.000 0.972 95 Q CA 1.324 57.138 55.803 0.019 0.000 0.847 95 Q CB -0.347 28.395 28.738 0.007 0.000 0.903 95 Q HN 0.036 nan 8.270 nan 0.000 0.433 96 V N 0.984 120.934 119.914 0.060 0.000 2.295 96 V HA -0.288 3.833 4.120 0.000 0.000 0.246 96 V C 2.267 178.387 176.094 0.044 0.000 1.049 96 V CA 1.688 64.028 62.300 0.067 0.000 1.024 96 V CB -0.500 31.403 31.823 0.133 0.000 0.648 96 V HN 0.389 nan 8.190 nan 0.000 0.447 97 I N -0.269 120.324 120.570 0.038 0.000 2.163 97 I HA -0.285 3.885 4.170 0.000 0.000 0.243 97 I C 2.562 178.694 176.117 0.026 0.000 1.085 97 I CA 1.789 63.100 61.300 0.020 0.000 1.347 97 I CB -0.464 37.540 38.000 0.006 0.000 1.044 97 I HN 0.272 nan 8.210 nan 0.000 0.408 98 K N 0.705 121.121 120.400 0.026 0.000 2.097 98 K HA -0.126 4.194 4.320 0.000 0.000 0.205 98 K C 2.206 178.819 176.600 0.021 0.000 1.050 98 K CA 1.757 58.059 56.287 0.025 0.000 0.938 98 K CB -0.251 32.262 32.500 0.022 0.000 0.718 98 K HN 0.396 nan 8.250 nan 0.000 0.442 99 S N 1.230 116.943 115.700 0.021 0.000 2.469 99 S HA -0.098 4.372 4.470 0.000 0.000 0.238 99 S C 1.435 176.045 174.600 0.017 0.000 0.998 99 S CA 0.972 59.182 58.200 0.018 0.000 0.957 99 S CB -0.100 63.111 63.200 0.018 0.000 0.764 99 S HN 0.222 nan 8.310 nan 0.000 0.514 100 K N 0.564 120.975 120.400 0.019 0.000 2.387 100 K HA 0.340 4.660 4.320 0.000 0.000 0.198 100 K C 1.074 177.684 176.600 0.017 0.000 1.022 100 K CA 0.316 56.614 56.287 0.018 0.000 1.128 100 K CB 0.244 32.757 32.500 0.022 0.000 0.853 100 K HN 0.494 nan 8.250 nan 0.000 0.523 101 G N 0.933 109.743 108.800 0.016 0.000 2.157 101 G HA2 -0.219 3.741 3.960 0.000 0.000 0.239 101 G HA3 -0.219 3.741 3.960 0.000 0.000 0.239 101 G C 0.282 175.191 174.900 0.015 0.000 0.982 101 G CA -0.215 44.893 45.100 0.013 0.000 0.650 101 G HN 0.474 nan 8.290 nan 0.000 0.527 102 G N -1.063 107.751 108.800 0.024 0.000 2.434 102 G HA2 0.696 4.656 3.960 0.000 0.000 0.330 102 G HA3 0.696 4.656 3.960 0.000 0.000 0.330 102 G C -0.186 174.748 174.900 0.057 0.000 1.155 102 G CA -0.107 45.013 45.100 0.033 0.000 0.917 102 G HN 0.857 nan 8.290 nan 0.000 0.493 103 V N 0.565 120.533 119.914 0.090 0.000 2.539 103 V HA 0.305 4.426 4.120 0.000 0.000 0.292 103 V C 0.247 176.520 176.094 0.298 0.000 1.045 103 V CA -0.604 61.799 62.300 0.171 0.000 0.945 103 V CB 1.610 33.529 31.823 0.160 0.000 0.993 103 V HN 0.477 nan 8.190 nan 0.000 0.464 104 V N 3.715 123.733 119.914 0.173 0.000 2.465 104 V HA 0.705 4.825 4.120 0.000 0.000 0.279 104 V C 0.757 176.643 176.094 -0.347 0.000 1.045 104 V CA 0.058 62.350 62.300 -0.013 0.000 0.938 104 V CB 1.144 32.920 31.823 -0.078 0.000 0.986 104 V HN 1.017 nan 8.190 nan 0.000 0.467 105 G N 3.466 111.772 108.800 -0.822 0.000 2.537 105 G HA2 0.763 4.723 3.960 0.000 0.000 0.308 105 G HA3 0.763 4.723 3.960 0.000 0.000 0.308 105 G C -1.634 172.800 174.900 -0.776 0.000 1.237 105 G CA -0.584 43.521 45.100 -1.658 0.000 0.968 105 G HN 0.619 nan 8.290 nan 0.000 0.481 106 I N -0.383 119.804 120.570 -0.638 0.000 2.607 106 I HA 0.448 4.618 4.170 0.000 0.000 0.290 106 I C -0.303 175.633 176.117 -0.302 0.000 1.129 106 I CA -1.142 59.867 61.300 -0.485 0.000 1.042 106 I CB 2.115 39.669 38.000 -0.743 0.000 1.242 106 I HN 0.414 nan 8.210 nan 0.000 0.421 107 K N 5.899 126.184 120.400 -0.192 0.000 2.368 107 K HA 0.360 4.680 4.320 0.000 0.000 0.282 107 K C 0.320 176.886 176.600 -0.057 0.000 1.035 107 K CA 0.230 56.480 56.287 -0.062 0.000 0.973 107 K CB 0.932 33.452 32.500 0.034 0.000 0.957 107 K HN 0.643 nan 8.250 nan 0.000 0.474 108 V N -0.132 119.805 119.914 0.038 0.000 3.502 108 V HA 0.100 4.220 4.120 0.000 0.000 0.288 108 V C 0.082 176.210 176.094 0.057 0.000 1.461 108 V CA -0.014 62.373 62.300 0.145 0.000 1.029 108 V CB -0.352 31.678 31.823 0.346 0.000 0.843 108 V HN 0.821 nan 8.190 nan 0.000 0.438 109 D N 0.761 121.022 120.400 -0.233 0.000 2.358 109 D HA 0.265 4.905 4.640 0.000 0.000 0.244 109 D C 0.203 176.261 176.300 -0.404 0.000 1.163 109 D CA -0.385 53.155 54.000 -0.767 0.000 0.945 109 D CB 0.839 40.751 40.800 -1.480 0.000 1.152 109 D HN 0.215 nan 8.370 nan 0.000 0.451 110 K N 0.498 120.648 120.400 -0.417 0.000 2.861 110 K HA 0.436 4.756 4.320 0.000 0.000 0.210 110 K C 0.106 176.594 176.600 -0.186 0.000 1.112 110 K CA -0.331 55.840 56.287 -0.193 0.000 1.076 110 K CB 0.551 32.989 32.500 -0.104 0.000 0.853 110 K HN 0.738 nan 8.250 nan 0.000 0.463 111 G N 0.663 109.311 108.800 -0.253 0.000 2.795 111 G HA2 -0.242 3.718 3.960 0.000 0.000 0.664 111 G HA3 -0.242 3.718 3.960 0.000 0.000 0.664 111 G C -0.230 174.561 174.900 -0.181 0.000 1.381 111 G CA -0.538 44.450 45.100 -0.186 0.000 0.853 111 G HN 0.220 nan 8.290 nan 0.000 0.545 112 V N -1.749 118.093 119.914 -0.121 0.000 2.904 112 V HA 0.872 4.992 4.120 0.000 0.000 0.305 112 V C 1.018 177.084 176.094 -0.047 0.000 1.067 112 V CA 0.093 62.345 62.300 -0.080 0.000 1.044 112 V CB 1.171 32.961 31.823 -0.055 0.000 1.050 112 V HN 2.249 nan 8.190 nan 0.000 0.475 113 V N -0.462 119.438 119.914 -0.023 0.000 2.925 113 V HA 0.744 4.864 4.120 0.000 0.000 0.311 113 V C -2.726 173.369 176.094 0.002 0.000 1.104 113 V CA -2.231 60.064 62.300 -0.009 0.000 0.954 113 V CB 1.807 33.630 31.823 -0.000 0.000 1.022 113 V HN 0.887 nan 8.190 nan 0.000 0.427 114 P HA 0.316 nan 4.420 nan 0.000 0.271 114 P C -0.831 176.478 177.300 0.014 0.000 1.216 114 P CA -0.121 62.984 63.100 0.009 0.000 0.776 114 P CB 1.197 32.901 31.700 0.007 0.000 0.881 115 L N 2.423 123.656 121.223 0.017 0.000 2.264 115 L HA 0.386 4.726 4.340 0.000 0.000 0.287 115 L C 0.954 177.834 176.870 0.017 0.000 1.039 115 L CA -0.866 53.985 54.840 0.019 0.000 0.829 115 L CB 0.925 42.997 42.059 0.022 0.000 1.211 115 L HN 0.432 nan 8.230 nan 0.000 0.427 116 A N 2.636 125.465 122.820 0.016 0.000 2.531 116 A HA 0.411 4.731 4.320 0.000 0.000 0.236 116 A C 1.291 178.884 177.584 0.014 0.000 1.062 116 A CA 0.745 52.791 52.037 0.014 0.000 0.760 116 A CB 0.003 19.010 19.000 0.013 0.000 0.995 116 A HN 1.142 nan 8.150 nan 0.000 0.501 117 G N 1.034 109.842 108.800 0.013 0.000 2.143 117 G HA2 -0.087 3.873 3.960 0.000 0.000 0.249 117 G HA3 -0.087 3.873 3.960 0.000 0.000 0.249 117 G C 0.410 175.318 174.900 0.014 0.000 0.981 117 G CA 1.226 46.333 45.100 0.011 0.000 0.665 117 G HN 2.353 nan 8.290 nan 0.000 0.528 118 T N -2.969 111.597 114.554 0.020 0.000 2.930 118 T HA 0.563 4.913 4.350 0.000 0.000 0.290 118 T C 0.033 174.754 174.700 0.036 0.000 1.052 118 T CA -0.161 61.956 62.100 0.028 0.000 1.017 118 T CB 1.893 70.778 68.868 0.028 0.000 1.137 118 T HN 0.248 nan 8.240 nan 0.000 0.511 119 N N 0.245 118.976 118.700 0.052 0.000 3.050 119 N HA 0.325 5.065 4.740 0.000 0.000 0.289 119 N C 1.210 176.744 175.510 0.039 0.000 1.209 119 N CA 0.332 53.417 53.050 0.057 0.000 1.154 119 N CB -0.850 37.693 38.487 0.093 0.000 1.444 119 N HN 1.159 nan 8.380 nan 0.000 0.529 120 G N 1.406 110.224 108.800 0.029 0.000 2.179 120 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 120 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 120 G C -0.152 174.760 174.900 0.019 0.000 1.010 120 G CA 0.141 45.254 45.100 0.022 0.000 0.736 120 G HN 0.609 nan 8.290 nan 0.000 0.513 121 E N -0.010 120.203 120.200 0.022 0.000 2.314 121 E HA 0.632 4.982 4.350 0.000 0.000 0.262 121 E C 0.739 177.349 176.600 0.017 0.000 1.093 121 E CA 0.220 56.632 56.400 0.020 0.000 0.908 121 E CB 0.989 30.703 29.700 0.024 0.000 1.091 121 E HN 0.464 nan 8.360 nan 0.000 0.425 122 T N -2.080 112.483 114.554 0.016 0.000 2.865 122 T HA 0.543 4.893 4.350 0.000 0.000 0.294 122 T C -0.287 174.428 174.700 0.024 0.000 1.119 122 T CA -0.796 61.313 62.100 0.015 0.000 1.007 122 T CB 1.967 70.838 68.868 0.004 0.000 1.225 122 T HN 0.378 nan 8.240 nan 0.000 0.515 123 T N -0.534 114.038 114.554 0.029 0.000 2.773 123 T HA 0.723 5.073 4.350 0.000 0.000 0.278 123 T C -1.081 173.649 174.700 0.049 0.000 1.011 123 T CA -0.427 61.707 62.100 0.055 0.000 1.014 123 T CB 1.698 70.606 68.868 0.067 0.000 1.293 123 T HN 0.866 nan 8.240 nan 0.000 0.554 124 T N 2.037 116.654 114.554 0.105 0.000 2.863 124 T HA 0.559 4.909 4.350 0.000 0.000 0.285 124 T C -0.701 174.059 174.700 0.100 0.000 1.009 124 T CA -0.727 61.382 62.100 0.014 0.000 0.989 124 T CB 1.569 70.379 68.868 -0.097 0.000 1.004 124 T HN 0.714 nan 8.240 nan 0.000 0.455 125 Q N 0.743 120.504 119.800 -0.066 0.000 2.240 125 Q HA 0.785 5.125 4.340 0.000 0.000 0.260 125 Q C 0.545 176.477 176.000 -0.114 0.000 1.018 125 Q CA -1.003 54.818 55.803 0.031 0.000 0.898 125 Q CB 1.427 30.172 28.738 0.012 0.000 1.301 125 Q HN 0.854 nan 8.270 nan 0.000 0.469 126 G N -0.367 108.517 108.800 0.139 0.000 2.559 126 G HA2 -0.156 3.804 3.960 0.000 0.000 0.202 126 G HA3 -0.156 3.804 3.960 0.000 0.000 0.202 126 G C 0.433 175.590 174.900 0.428 0.000 0.992 126 G CA -0.002 45.190 45.100 0.153 0.000 0.764 126 G HN 0.487 nan 8.290 nan 0.000 0.525 127 L N 0.811 122.295 121.223 0.434 0.000 2.217 127 L HA 0.167 4.507 4.340 0.000 0.000 0.211 127 L C 0.499 177.471 176.870 0.169 0.000 1.107 127 L CA 0.395 55.401 54.840 0.277 0.000 0.783 127 L CB -0.340 41.820 42.059 0.168 0.000 0.919 127 L HN 0.052 nan 8.230 nan 0.000 0.442 128 D N 1.310 121.793 120.400 0.138 0.000 2.472 128 D HA 0.196 4.836 4.640 0.000 0.000 0.248 128 D C 1.267 177.614 176.300 0.079 0.000 1.174 128 D CA 1.183 55.236 54.000 0.088 0.000 0.883 128 D CB 0.743 41.582 40.800 0.066 0.000 1.149 128 D HN 0.299 nan 8.370 nan 0.000 0.488 129 G N 2.108 110.944 108.800 0.059 0.000 2.166 129 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 129 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 129 G C 1.026 175.961 174.900 0.059 0.000 0.986 129 G CA 0.566 45.692 45.100 0.043 0.000 0.683 129 G HN 0.515 nan 8.290 nan 0.000 0.527 130 L N 1.112 122.395 121.223 0.100 0.000 2.083 130 L HA 0.095 4.435 4.340 0.000 0.000 0.209 130 L C 2.746 179.675 176.870 0.098 0.000 1.083 130 L CA 3.073 57.996 54.840 0.139 0.000 0.752 130 L CB -0.814 41.365 42.059 0.201 0.000 0.899 130 L HN 0.384 nan 8.230 nan 0.000 0.433 131 S N -0.748 114.990 115.700 0.063 0.000 2.353 131 S HA -0.235 4.235 4.470 0.000 0.000 0.222 131 S C 1.870 176.484 174.600 0.023 0.000 1.035 131 S CA 1.652 59.877 58.200 0.041 0.000 1.025 131 S CB -0.250 62.966 63.200 0.027 0.000 0.902 131 S HN 0.601 nan 8.310 nan 0.000 0.440 132 E N 0.880 121.084 120.200 0.007 0.000 2.077 132 E HA -0.057 4.294 4.350 0.000 0.000 0.193 132 E C 2.355 178.915 176.600 -0.066 0.000 0.989 132 E CA 1.097 57.483 56.400 -0.022 0.000 0.800 132 E CB -0.199 29.486 29.700 -0.025 0.000 0.746 132 E HN 0.481 nan 8.360 nan 0.000 0.452 133 R N -0.404 120.051 120.500 -0.075 0.000 2.075 133 R HA -0.060 4.280 4.340 0.000 0.000 0.232 133 R C 2.391 178.555 176.300 -0.226 0.000 1.126 133 R CA 1.352 57.311 56.100 -0.235 0.000 0.963 133 R CB -0.612 29.622 30.300 -0.110 0.000 0.858 133 R HN 0.248 nan 8.270 nan 0.000 0.435 134 C N 0.130 119.460 119.300 0.050 0.000 2.429 134 C HA -0.057 4.403 4.460 0.000 0.000 0.277 134 C C 2.938 177.982 174.990 0.090 0.000 1.262 134 C CA 0.791 59.908 59.018 0.166 0.000 1.733 134 C CB -0.909 26.915 27.740 0.140 0.000 2.010 134 C HN 0.602 nan 8.230 nan 0.000 0.483 135 A N -0.154 122.682 122.820 0.027 0.000 1.902 135 A HA -0.253 4.067 4.320 0.000 0.000 0.217 135 A C 2.058 179.648 177.584 0.010 0.000 1.181 135 A CA 2.174 54.223 52.037 0.020 0.000 0.623 135 A CB -0.676 18.326 19.000 0.004 0.000 0.818 135 A HN 0.593 nan 8.150 nan 0.000 0.443 136 Q N -1.195 118.573 119.800 -0.053 0.000 2.050 136 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 136 Q C 1.742 177.760 176.000 0.030 0.000 0.980 136 Q CA 2.018 57.784 55.803 -0.062 0.000 0.840 136 Q CB -0.561 28.072 28.738 -0.174 0.000 0.898 136 Q HN 0.692 nan 8.270 nan 0.000 0.424 137 Y N 0.265 120.605 120.300 0.066 0.000 2.224 137 Y HA -0.132 4.418 4.550 0.000 0.000 0.289 137 Y C 2.192 178.088 175.900 -0.007 0.000 1.146 137 Y CA 1.457 59.569 58.100 0.020 0.000 1.182 137 Y CB -0.599 37.860 38.460 -0.002 0.000 0.983 137 Y HN 0.118 nan 8.280 nan 0.000 0.524 138 K N 1.154 121.654 120.400 0.167 0.000 2.002 138 K HA -0.205 4.115 4.320 0.000 0.000 0.209 138 K C 2.116 178.758 176.600 0.071 0.000 1.048 138 K CA 1.842 58.186 56.287 0.095 0.000 0.930 138 K CB -0.327 32.218 32.500 0.076 0.000 0.714 138 K HN 0.182 nan 8.250 nan 0.000 0.438 139 K N -0.096 120.344 120.400 0.068 0.000 2.211 139 K HA -0.139 4.181 4.320 0.000 0.000 0.204 139 K C 0.198 176.835 176.600 0.063 0.000 1.047 139 K CA 1.801 58.121 56.287 0.055 0.000 0.935 139 K CB -0.012 32.516 32.500 0.046 0.000 0.728 139 K HN 0.183 nan 8.250 nan 0.000 0.452 140 D N -1.046 119.405 120.400 0.085 0.000 2.358 140 D HA 0.130 4.771 4.640 0.000 0.000 0.224 140 D C 0.744 177.039 176.300 -0.009 0.000 1.123 140 D CA 0.726 54.767 54.000 0.068 0.000 0.833 140 D CB 0.987 41.877 40.800 0.150 0.000 0.946 140 D HN 0.497 nan 8.370 nan 0.000 0.505 141 G N 0.187 108.989 108.800 0.003 0.000 2.253 141 G HA2 -0.153 3.807 3.960 0.000 0.000 0.209 141 G HA3 -0.153 3.807 3.960 0.000 0.000 0.209 141 G C 0.557 175.437 174.900 -0.033 0.000 0.997 141 G CA -0.078 45.010 45.100 -0.021 0.000 0.640 141 G HN 0.558 nan 8.290 nan 0.000 0.496 142 A N 0.285 123.078 122.820 -0.045 0.000 2.354 142 A HA 0.636 4.957 4.320 0.000 0.000 0.269 142 A C 0.708 178.290 177.584 -0.003 0.000 1.109 142 A CA 0.643 52.627 52.037 -0.088 0.000 0.800 142 A CB 0.490 19.390 19.000 -0.167 0.000 1.045 142 A HN 0.131 nan 8.150 nan 0.000 0.489 143 D N 0.007 120.430 120.400 0.038 0.000 2.479 143 D HA 0.213 4.853 4.640 0.000 0.000 0.216 143 D C -0.371 176.072 176.300 0.239 0.000 1.110 143 D CA 0.827 54.912 54.000 0.140 0.000 0.841 143 D CB 0.436 41.341 40.800 0.174 0.000 1.040 143 D HN 0.538 nan 8.370 nan 0.000 0.505 144 F N 0.090 120.044 119.950 0.005 0.000 2.664 144 F HA 0.806 5.333 4.527 0.000 0.000 0.317 144 F C -1.355 174.463 175.800 0.029 0.000 1.108 144 F CA -1.579 56.430 58.000 0.015 0.000 0.957 144 F CB 1.167 40.169 39.000 0.002 0.000 1.365 144 F HN -0.181 nan 8.300 nan 0.000 0.475 145 A N 1.383 124.301 122.820 0.163 0.000 2.530 145 A HA 0.838 5.158 4.320 0.000 0.000 0.288 145 A C -1.690 176.071 177.584 0.296 0.000 1.172 145 A CA -0.990 51.107 52.037 0.101 0.000 0.733 145 A CB 2.152 21.289 19.000 0.227 0.000 1.320 145 A HN 0.893 nan 8.150 nan 0.000 0.419 146 K N 0.381 120.916 120.400 0.224 0.000 2.464 146 K HA 0.440 4.760 4.320 0.000 0.000 0.253 146 K C -2.255 174.384 176.600 0.066 0.000 0.933 146 K CA -0.442 55.965 56.287 0.200 0.000 0.801 146 K CB 1.969 34.540 32.500 0.118 0.000 1.271 146 K HN 0.754 nan 8.250 nan 0.000 0.430 147 W N 5.585 126.670 121.300 -0.359 0.000 2.968 147 W HA 0.365 5.026 4.660 0.001 0.000 0.337 147 W C -1.703 174.623 176.519 -0.322 0.000 1.060 147 W CA -0.599 56.397 57.345 -0.582 0.000 1.240 147 W CB 1.310 29.833 29.460 -1.563 0.000 1.370 147 W HN 0.650 nan 8.180 nan 0.000 0.459 148 R N 5.272 125.636 120.500 -0.227 0.000 2.295 148 R HA 0.607 4.947 4.340 0.000 0.000 0.324 148 R C -1.169 175.083 176.300 -0.080 0.000 0.968 148 R CA -0.010 56.038 56.100 -0.087 0.000 0.837 148 R CB 0.838 31.082 30.300 -0.095 0.000 1.133 148 R HN 0.443 nan 8.270 nan 0.000 0.450 149 C N 3.903 123.240 119.300 0.062 0.000 2.391 149 C HA 0.616 5.076 4.460 0.000 0.000 0.339 149 C C -0.509 174.496 174.990 0.025 0.000 1.205 149 C CA -0.545 58.515 59.018 0.070 0.000 1.937 149 C CB 1.545 29.362 27.740 0.128 0.000 2.341 149 C HN 0.566 nan 8.230 nan 0.000 0.516 150 V N 4.561 124.483 119.914 0.013 0.000 2.531 150 V HA 0.546 4.666 4.120 0.000 0.000 0.301 150 V C -0.382 175.718 176.094 0.009 0.000 1.034 150 V CA -0.287 62.017 62.300 0.007 0.000 0.865 150 V CB 1.386 33.207 31.823 -0.004 0.000 0.995 150 V HN 0.685 nan 8.190 nan 0.000 0.424 151 L N 3.834 125.061 121.223 0.007 0.000 2.341 151 L HA 0.719 5.059 4.340 0.000 0.000 0.267 151 L C -0.418 176.449 176.870 -0.005 0.000 1.009 151 L CA -0.777 54.064 54.840 0.002 0.000 0.819 151 L CB 2.410 44.467 42.059 -0.003 0.000 1.323 151 L HN 0.531 nan 8.230 nan 0.000 0.425 152 K N 1.721 122.116 120.400 -0.010 0.000 2.427 152 K HA 0.570 4.890 4.320 0.000 0.000 0.252 152 K C -1.259 175.313 176.600 -0.046 0.000 0.931 152 K CA -0.576 55.700 56.287 -0.018 0.000 0.793 152 K CB 1.947 34.448 32.500 0.001 0.000 1.211 152 K HN 0.477 nan 8.250 nan 0.000 0.426 153 I N 3.452 123.962 120.570 -0.101 0.000 2.352 153 I HA 0.340 4.510 4.170 0.000 0.000 0.290 153 I C 0.592 176.652 176.117 -0.096 0.000 1.036 153 I CA -0.001 61.193 61.300 -0.177 0.000 1.336 153 I CB 1.229 38.920 38.000 -0.516 0.000 1.407 153 I HN 0.777 nan 8.210 nan 0.000 0.497 154 G N 4.197 112.957 108.800 -0.066 0.000 2.749 154 G HA2 0.219 4.180 3.960 0.000 0.000 0.300 154 G HA3 0.219 4.180 3.960 0.000 0.000 0.300 154 G C 0.220 175.064 174.900 -0.094 0.000 1.352 154 G CA -0.221 44.846 45.100 -0.055 0.000 0.789 154 G HN 0.394 nan 8.290 nan 0.000 0.509 155 E N -0.213 119.876 120.200 -0.186 0.000 2.085 155 E HA -0.121 4.229 4.350 0.000 0.000 0.194 155 E C 1.099 177.502 176.600 -0.328 0.000 0.994 155 E CA 1.317 57.514 56.400 -0.337 0.000 0.801 155 E CB -0.014 29.326 29.700 -0.600 0.000 0.743 155 E HN 0.500 nan 8.360 nan 0.000 0.453 156 H N -1.125 117.950 119.070 0.009 0.000 2.662 156 H HA 0.220 4.777 4.556 0.000 0.000 0.268 156 H C 0.141 175.475 175.328 0.010 0.000 1.152 156 H CA 0.245 56.300 56.048 0.010 0.000 1.072 156 H CB 0.353 30.122 29.762 0.011 0.000 1.660 156 H HN 0.035 nan 8.280 nan 0.000 0.584 157 T N -0.891 113.701 114.554 0.063 0.000 2.907 157 T HA 0.442 4.792 4.350 0.000 0.000 0.292 157 T C -3.148 171.557 174.700 0.008 0.000 1.043 157 T CA -2.301 59.823 62.100 0.039 0.000 1.003 157 T CB 3.349 72.231 68.868 0.023 0.000 1.084 157 T HN -0.162 nan 8.240 nan 0.000 0.483 158 P HA 0.238 nan 4.420 nan 0.000 0.280 158 P C 0.168 177.489 177.300 0.036 0.000 1.244 158 P CA -0.259 62.852 63.100 0.019 0.000 0.784 158 P CB 0.907 32.610 31.700 0.005 0.000 0.913 159 S N 2.022 117.746 115.700 0.040 0.000 2.624 159 S HA 0.345 4.816 4.470 0.000 0.000 0.263 159 S C 1.633 176.251 174.600 0.030 0.000 1.287 159 S CA -0.028 58.198 58.200 0.043 0.000 0.990 159 S CB 0.360 63.584 63.200 0.040 0.000 0.950 159 S HN 0.511 nan 8.310 nan 0.000 0.561 160 A N 0.526 123.363 122.820 0.028 0.000 1.933 160 A HA -0.035 4.286 4.320 0.000 0.000 0.218 160 A C 2.041 179.635 177.584 0.017 0.000 1.175 160 A CA 1.612 53.662 52.037 0.021 0.000 0.628 160 A CB -1.070 17.943 19.000 0.020 0.000 0.814 160 A HN 0.933 nan 8.150 nan 0.000 0.444 161 L N -0.163 121.071 121.223 0.018 0.000 1.994 161 L HA -0.055 4.286 4.340 0.000 0.000 0.208 161 L C 2.656 179.537 176.870 0.019 0.000 1.071 161 L CA 2.399 57.250 54.840 0.018 0.000 0.745 161 L CB -0.967 41.103 42.059 0.018 0.000 0.892 161 L HN 0.325 nan 8.230 nan 0.000 0.431 162 A N -0.168 122.664 122.820 0.020 0.000 1.883 162 A HA -0.208 4.112 4.320 0.000 0.000 0.217 162 A C 2.307 179.901 177.584 0.015 0.000 1.186 162 A CA 2.277 54.326 52.037 0.020 0.000 0.624 162 A CB -0.981 18.032 19.000 0.021 0.000 0.822 162 A HN 0.552 nan 8.150 nan 0.000 0.444 163 I N -0.962 119.614 120.570 0.011 0.000 2.179 163 I HA -0.272 3.898 4.170 0.000 0.000 0.242 163 I C 2.786 178.902 176.117 -0.001 0.000 1.088 163 I CA 1.693 62.994 61.300 0.002 0.000 1.357 163 I CB -0.303 37.696 38.000 -0.001 0.000 1.051 163 I HN 0.421 nan 8.210 nan 0.000 0.409 164 M N 0.809 120.412 119.600 0.005 0.000 2.086 164 M HA -0.231 4.250 4.480 0.000 0.000 0.261 164 M C 2.220 178.525 176.300 0.008 0.000 1.067 164 M CA 2.102 57.406 55.300 0.006 0.000 1.116 164 M CB -0.634 31.973 32.600 0.011 0.000 1.348 164 M HN 0.158 nan 8.290 nan 0.000 0.407 165 E N 0.861 121.070 120.200 0.015 0.000 2.051 165 E HA -0.166 4.184 4.350 0.000 0.000 0.192 165 E C 1.629 178.240 176.600 0.019 0.000 0.991 165 E CA 1.923 58.335 56.400 0.021 0.000 0.799 165 E CB -0.575 29.143 29.700 0.030 0.000 0.748 165 E HN 0.555 nan 8.360 nan 0.000 0.449 166 N N 0.057 118.770 118.700 0.021 0.000 2.166 166 N HA -0.125 4.615 4.740 0.000 0.000 0.186 166 N C 1.629 177.131 175.510 -0.013 0.000 1.019 166 N CA 1.328 54.395 53.050 0.030 0.000 0.856 166 N CB -0.197 38.310 38.487 0.034 0.000 0.993 166 N HN 0.329 nan 8.380 nan 0.000 0.426 167 A N 1.226 124.024 122.820 -0.035 0.000 1.898 167 A HA -0.141 4.179 4.320 0.000 0.000 0.216 167 A C 2.115 179.633 177.584 -0.111 0.000 1.181 167 A CA 1.466 53.456 52.037 -0.077 0.000 0.620 167 A CB -0.671 18.292 19.000 -0.063 0.000 0.819 167 A HN 0.297 nan 8.150 nan 0.000 0.442 168 N N -0.386 118.270 118.700 -0.074 0.000 2.142 168 N HA -0.124 4.616 4.740 0.000 0.000 0.186 168 N C 1.537 176.915 175.510 -0.220 0.000 1.023 168 N CA 1.529 54.517 53.050 -0.103 0.000 0.852 168 N CB -0.279 38.214 38.487 0.011 0.000 0.998 168 N HN 0.134 nan 8.380 nan 0.000 0.424 169 V N 0.365 120.197 119.914 -0.136 0.000 2.515 169 V HA -0.087 4.033 4.120 0.000 0.000 0.250 169 V C 2.001 177.857 176.094 -0.397 0.000 1.058 169 V CA 1.221 63.414 62.300 -0.179 0.000 1.064 169 V CB -0.353 31.485 31.823 0.025 0.000 0.675 169 V HN 0.361 nan 8.190 nan 0.000 0.461 170 L N -0.109 120.924 121.223 -0.317 0.000 2.093 170 L HA -0.095 4.245 4.340 0.000 0.000 0.208 170 L C 2.694 179.384 176.870 -0.300 0.000 1.085 170 L CA 1.569 56.205 54.840 -0.339 0.000 0.755 170 L CB -0.693 41.261 42.059 -0.177 0.000 0.904 170 L HN 0.420 nan 8.230 nan 0.000 0.435 171 A N -0.567 122.024 122.820 -0.382 0.000 1.969 171 A HA -0.139 4.182 4.320 0.000 0.000 0.218 171 A C 2.346 179.608 177.584 -0.537 0.000 1.169 171 A CA 0.981 52.733 52.037 -0.476 0.000 0.635 171 A CB -0.290 18.309 19.000 -0.668 0.000 0.810 171 A HN 0.209 nan 8.150 nan 0.000 0.445 172 R N -1.295 118.869 120.500 -0.559 0.000 2.066 172 R HA -0.134 4.206 4.340 0.000 0.000 0.232 172 R C 2.088 178.215 176.300 -0.289 0.000 1.131 172 R CA 1.759 57.648 56.100 -0.351 0.000 0.955 172 R CB -1.161 28.989 30.300 -0.250 0.000 0.851 172 R HN 0.780 nan 8.270 nan 0.000 0.432 173 Y N 1.103 121.066 120.300 -0.562 0.000 2.181 173 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 173 Y C 2.126 177.847 175.900 -0.298 0.000 1.146 173 Y CA 1.393 59.147 58.100 -0.576 0.000 1.164 173 Y CB -0.502 37.245 38.460 -1.188 0.000 0.982 173 Y HN 0.037 nan 8.280 nan 0.000 0.515 174 A N -0.323 122.099 122.820 -0.663 0.000 1.877 174 A HA -0.191 4.129 4.320 0.000 0.000 0.216 174 A C 2.538 179.921 177.584 -0.335 0.000 1.186 174 A CA 1.978 53.655 52.037 -0.600 0.000 0.620 174 A CB -1.516 17.289 19.000 -0.325 0.000 0.822 174 A HN 0.561 nan 8.150 nan 0.000 0.443 175 S N -0.301 115.269 115.700 -0.217 0.000 2.348 175 S HA -0.149 4.322 4.470 0.000 0.000 0.221 175 S C 1.929 176.476 174.600 -0.087 0.000 1.033 175 S CA 1.563 59.709 58.200 -0.090 0.000 1.010 175 S CB -0.548 62.640 63.200 -0.021 0.000 0.891 175 S HN 0.473 nan 8.310 nan 0.000 0.442 176 I N 0.968 121.472 120.570 -0.110 0.000 2.208 176 I HA -0.246 3.924 4.170 0.000 0.000 0.245 176 I C 2.612 178.689 176.117 -0.066 0.000 1.097 176 I CA 1.015 62.278 61.300 -0.061 0.000 1.363 176 I CB -0.585 37.396 38.000 -0.033 0.000 1.051 176 I HN 0.434 nan 8.210 nan 0.000 0.413 177 C N 0.372 119.579 119.300 -0.156 0.000 2.413 177 C HA -0.194 4.266 4.460 0.000 0.000 0.277 177 C C 2.839 177.795 174.990 -0.057 0.000 1.228 177 C CA 0.945 59.890 59.018 -0.122 0.000 1.731 177 C CB -1.124 26.448 27.740 -0.280 0.000 2.042 177 C HN 0.518 nan 8.230 nan 0.000 0.468 178 Q N -0.176 119.584 119.800 -0.066 0.000 2.226 178 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 178 Q C 2.166 178.168 176.000 0.003 0.000 0.975 178 Q CA 1.003 56.802 55.803 -0.006 0.000 0.866 178 Q CB -0.251 28.500 28.738 0.022 0.000 0.915 178 Q HN 0.670 nan 8.270 nan 0.000 0.440 179 Q N 0.271 120.068 119.800 -0.005 0.000 2.369 179 Q HA -0.049 4.292 4.340 0.000 0.000 0.206 179 Q C 0.320 176.325 176.000 0.008 0.000 0.963 179 Q CA 0.952 56.756 55.803 0.002 0.000 0.894 179 Q CB 0.106 28.845 28.738 0.003 0.000 0.965 179 Q HN 0.413 nan 8.270 nan 0.000 0.475 180 N N -1.100 117.609 118.700 0.014 0.000 2.275 180 N HA 0.227 4.967 4.740 0.000 0.000 0.236 180 N C 0.273 175.804 175.510 0.036 0.000 1.154 180 N CA 0.464 53.529 53.050 0.026 0.000 0.866 180 N CB 1.272 39.781 38.487 0.037 0.000 1.093 180 N HN 0.195 nan 8.380 nan 0.000 0.515 181 G N 0.628 109.447 108.800 0.032 0.000 2.179 181 G HA2 -0.237 3.724 3.960 0.000 0.000 0.257 181 G HA3 -0.237 3.724 3.960 0.000 0.000 0.257 181 G C -0.247 174.690 174.900 0.061 0.000 1.010 181 G CA -0.054 45.072 45.100 0.044 0.000 0.736 181 G HN 0.226 nan 8.290 nan 0.000 0.513 182 I N 0.704 121.309 120.570 0.058 0.000 2.404 182 I HA 0.364 4.534 4.170 0.000 0.000 0.293 182 I C 0.726 176.886 176.117 0.070 0.000 0.992 182 I CA -1.230 60.117 61.300 0.077 0.000 1.149 182 I CB 1.649 39.695 38.000 0.076 0.000 1.315 182 I HN -0.144 nan 8.210 nan 0.000 0.446 183 V N 9.135 129.123 119.914 0.124 0.000 2.427 183 V HA 0.188 4.309 4.120 0.000 0.000 0.268 183 V C -1.912 174.251 176.094 0.115 0.000 1.046 183 V CA -1.153 61.209 62.300 0.104 0.000 0.970 183 V CB 0.966 32.851 31.823 0.104 0.000 1.001 183 V HN 0.566 nan 8.190 nan 0.000 0.476 184 P HA 0.360 nan 4.420 nan 0.000 0.293 184 P C -0.597 176.782 177.300 0.131 0.000 1.300 184 P CA -0.312 62.782 63.100 -0.010 0.000 0.792 184 P CB 1.252 32.693 31.700 -0.431 0.000 0.925 185 I N 3.897 124.647 120.570 0.299 0.000 2.312 185 I HA 0.134 4.304 4.170 0.000 0.000 0.291 185 I C 0.366 176.642 176.117 0.264 0.000 1.031 185 I CA -0.858 60.568 61.300 0.210 0.000 1.293 185 I CB 1.338 39.467 38.000 0.216 0.000 1.403 185 I HN 0.032 nan 8.210 nan 0.000 0.484 186 V N 6.875 126.876 119.914 0.145 0.000 2.389 186 V HA 0.119 4.240 4.120 0.000 0.000 0.264 186 V C 0.397 176.519 176.094 0.047 0.000 1.049 186 V CA -0.300 62.068 62.300 0.113 0.000 0.932 186 V CB 0.874 32.683 31.823 -0.023 0.000 1.011 186 V HN 0.712 nan 8.190 nan 0.000 0.475 187 E N 8.432 128.675 120.200 0.072 0.000 2.183 187 E HA 0.359 4.710 4.350 0.000 0.000 0.250 187 E C -2.594 174.032 176.600 0.043 0.000 0.901 187 E CA -1.926 54.503 56.400 0.049 0.000 0.741 187 E CB 1.762 31.499 29.700 0.062 0.000 1.182 187 E HN 0.459 nan 8.360 nan 0.000 0.425 188 P HA 0.192 nan 4.420 nan 0.000 0.220 188 P C -0.883 176.426 177.300 0.015 0.000 1.828 188 P CA -0.373 62.732 63.100 0.008 0.000 1.159 188 P CB 0.303 31.986 31.700 -0.028 0.000 1.758 189 E N 3.602 123.817 120.200 0.026 0.000 2.290 189 E HA 0.204 4.554 4.350 0.000 0.000 0.277 189 E C -0.647 175.965 176.600 0.019 0.000 1.035 189 E CA -0.484 55.934 56.400 0.030 0.000 0.873 189 E CB 0.391 30.112 29.700 0.035 0.000 1.029 189 E HN 0.362 nan 8.360 nan 0.000 0.419 190 I N 6.524 127.105 120.570 0.018 0.000 2.307 190 I HA 0.146 4.316 4.170 0.000 0.000 0.289 190 I C 0.198 176.318 176.117 0.005 0.000 1.021 190 I CA -0.636 60.665 61.300 0.001 0.000 1.224 190 I CB 0.712 38.707 38.000 -0.009 0.000 1.376 190 I HN 0.498 nan 8.210 nan 0.000 0.470 191 L N 8.475 129.701 121.223 0.005 0.000 2.506 191 L HA 0.059 4.399 4.340 0.000 0.000 0.281 191 L C -1.062 175.814 176.870 0.010 0.000 1.228 191 L CA -0.771 54.077 54.840 0.013 0.000 0.850 191 L CB 0.197 42.271 42.059 0.025 0.000 1.110 191 L HN 0.471 nan 8.230 nan 0.000 0.496 192 P HA 0.032 nan 4.420 nan 0.000 0.255 192 P C -0.365 176.851 177.300 -0.140 0.000 1.248 192 P CA -0.017 62.983 63.100 -0.166 0.000 0.807 192 P CB 0.270 31.668 31.700 -0.503 0.000 1.150 193 D N 1.301 121.721 120.400 0.033 0.000 2.455 193 D HA 0.349 4.989 4.640 0.000 0.000 0.241 193 D C 1.285 177.686 176.300 0.168 0.000 1.138 193 D CA 1.387 55.456 54.000 0.114 0.000 0.877 193 D CB 0.740 41.608 40.800 0.112 0.000 1.187 193 D HN 0.194 nan 8.370 nan 0.000 0.451 194 G N 1.882 110.745 108.800 0.106 0.000 2.381 194 G HA2 -0.088 3.873 3.960 0.000 0.000 0.672 194 G HA3 -0.088 3.873 3.960 0.000 0.000 0.672 194 G C -0.403 174.478 174.900 -0.033 0.000 1.324 194 G CA -0.226 44.943 45.100 0.115 0.000 0.975 194 G HN 0.508 nan 8.290 nan 0.000 0.593 195 D N -0.685 119.713 120.400 -0.003 0.000 2.463 195 D HA 0.074 4.714 4.640 0.000 0.000 0.224 195 D C 0.884 177.138 176.300 -0.077 0.000 1.174 195 D CA 0.089 54.051 54.000 -0.064 0.000 0.829 195 D CB -0.657 40.137 40.800 -0.009 0.000 0.993 195 D HN 0.833 nan 8.370 nan 0.000 0.497 196 H N 0.250 119.321 119.070 0.002 0.000 2.757 196 H HA 0.272 4.829 4.556 0.000 0.000 0.370 196 H C -0.086 175.248 175.328 0.010 0.000 1.172 196 H CA -0.152 55.896 56.048 0.000 0.000 1.426 196 H CB 0.606 30.362 29.762 -0.010 0.000 1.438 196 H HN 0.044 nan 8.280 nan 0.000 0.612 197 D N 1.137 121.595 120.400 0.097 0.000 2.506 197 D HA 0.010 4.650 4.640 0.000 0.000 0.272 197 D C 1.378 177.690 176.300 0.020 0.000 1.214 197 D CA -0.864 53.181 54.000 0.075 0.000 1.067 197 D CB 0.775 41.670 40.800 0.158 0.000 1.117 197 D HN 0.429 nan 8.370 nan 0.000 0.578 198 L N -0.124 120.996 121.223 -0.171 0.000 2.017 198 L HA -0.119 4.221 4.340 0.000 0.000 0.208 198 L C 2.203 179.024 176.870 -0.081 0.000 1.073 198 L CA 2.116 56.764 54.840 -0.319 0.000 0.745 198 L CB -0.925 40.614 42.059 -0.867 0.000 0.894 198 L HN 0.661 nan 8.230 nan 0.000 0.432 199 K N -1.090 119.296 120.400 -0.022 0.000 2.211 199 K HA -0.224 4.097 4.320 0.000 0.000 0.203 199 K C 2.213 178.855 176.600 0.071 0.000 1.050 199 K CA 1.353 57.652 56.287 0.020 0.000 0.945 199 K CB -0.381 32.117 32.500 -0.002 0.000 0.732 199 K HN 0.170 nan 8.250 nan 0.000 0.451 200 R N 1.326 121.871 120.500 0.074 0.000 2.075 200 R HA -0.069 4.272 4.340 0.000 0.000 0.232 200 R C 2.306 178.664 176.300 0.097 0.000 1.126 200 R CA 1.636 57.786 56.100 0.084 0.000 0.963 200 R CB -1.066 29.293 30.300 0.098 0.000 0.858 200 R HN 0.428 nan 8.270 nan 0.000 0.435 201 C N 0.397 119.759 119.300 0.103 0.000 2.429 201 C HA -0.066 4.395 4.460 0.000 0.000 0.277 201 C C 2.673 177.702 174.990 0.066 0.000 1.262 201 C CA 1.364 60.417 59.018 0.060 0.000 1.733 201 C CB -0.912 26.884 27.740 0.093 0.000 2.010 201 C HN 0.687 nan 8.230 nan 0.000 0.483 202 Q N -1.405 118.447 119.800 0.086 0.000 2.061 202 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 202 Q C 2.098 178.169 176.000 0.118 0.000 0.984 202 Q CA 2.280 58.145 55.803 0.103 0.000 0.846 202 Q CB -0.519 28.297 28.738 0.130 0.000 0.902 202 Q HN 0.864 nan 8.270 nan 0.000 0.421 203 Y N 0.224 120.538 120.300 0.024 0.000 2.128 203 Y HA -0.255 4.296 4.550 0.000 0.000 0.284 203 Y C 2.027 177.934 175.900 0.011 0.000 1.154 203 Y CA 1.780 59.893 58.100 0.022 0.000 1.149 203 Y CB -0.299 38.169 38.460 0.014 0.000 0.976 203 Y HN -0.044 nan 8.280 nan 0.000 0.505 204 V N -0.651 119.331 119.914 0.113 0.000 2.407 204 V HA -0.310 3.810 4.120 0.000 0.000 0.248 204 V C 2.232 178.300 176.094 -0.042 0.000 1.055 204 V CA 2.362 64.669 62.300 0.010 0.000 1.049 204 V CB -1.080 30.752 31.823 0.014 0.000 0.662 204 V HN 0.477 nan 8.190 nan 0.000 0.455 205 T N -0.472 114.074 114.554 -0.013 0.000 2.777 205 T HA -0.184 4.166 4.350 0.000 0.000 0.266 205 T C 1.816 176.502 174.700 -0.023 0.000 1.040 205 T CA 1.574 63.671 62.100 -0.005 0.000 1.141 205 T CB -0.193 68.692 68.868 0.027 0.000 0.868 205 T HN 0.588 nan 8.240 nan 0.000 0.444 206 E N 0.594 120.765 120.200 -0.049 0.000 2.077 206 E HA -0.119 4.231 4.350 0.000 0.000 0.193 206 E C 2.384 178.922 176.600 -0.104 0.000 0.989 206 E CA 0.768 57.130 56.400 -0.065 0.000 0.800 206 E CB 0.049 29.698 29.700 -0.085 0.000 0.746 206 E HN 0.194 nan 8.360 nan 0.000 0.452 207 K N 0.457 120.742 120.400 -0.191 0.000 2.057 207 K HA -0.073 4.247 4.320 0.000 0.000 0.206 207 K C 2.205 178.756 176.600 -0.080 0.000 1.050 207 K CA 0.642 56.826 56.287 -0.173 0.000 0.935 207 K CB -0.594 31.758 32.500 -0.246 0.000 0.715 207 K HN 0.059 nan 8.250 nan 0.000 0.439 208 V N 1.890 121.767 119.914 -0.061 0.000 2.307 208 V HA -0.188 3.932 4.120 0.000 0.000 0.245 208 V C 2.440 178.517 176.094 -0.028 0.000 1.045 208 V CA 1.383 63.660 62.300 -0.038 0.000 1.024 208 V CB -0.441 31.364 31.823 -0.030 0.000 0.651 208 V HN 0.171 nan 8.190 nan 0.000 0.449 209 L N 0.040 121.261 121.223 -0.004 0.000 2.083 209 L HA -0.136 4.204 4.340 0.000 0.000 0.209 209 L C 2.729 179.667 176.870 0.113 0.000 1.083 209 L CA 1.427 56.298 54.840 0.052 0.000 0.752 209 L CB -0.816 41.303 42.059 0.100 0.000 0.899 209 L HN 0.370 nan 8.230 nan 0.000 0.433 210 A N 0.192 123.051 122.820 0.066 0.000 1.902 210 A HA -0.173 4.147 4.320 0.000 0.000 0.217 210 A C 2.539 180.154 177.584 0.051 0.000 1.181 210 A CA 1.772 53.852 52.037 0.072 0.000 0.623 210 A CB -0.608 18.403 19.000 0.018 0.000 0.818 210 A HN 0.402 nan 8.150 nan 0.000 0.443 211 A N -0.668 122.155 122.820 0.005 0.000 1.898 211 A HA 0.042 4.362 4.320 0.000 0.000 0.216 211 A C 2.230 179.786 177.584 -0.046 0.000 1.181 211 A CA 1.645 53.674 52.037 -0.014 0.000 0.620 211 A CB -0.910 18.076 19.000 -0.023 0.000 0.819 211 A HN 0.359 nan 8.150 nan 0.000 0.442 212 V N -1.373 118.480 119.914 -0.102 0.000 2.287 212 V HA -0.290 3.830 4.120 0.000 0.000 0.248 212 V C 2.379 178.270 176.094 -0.339 0.000 1.053 212 V CA 2.093 64.244 62.300 -0.247 0.000 1.027 212 V CB -0.994 30.610 31.823 -0.365 0.000 0.646 212 V HN 0.671 nan 8.190 nan 0.000 0.447 213 Y N 0.132 120.416 120.300 -0.027 0.000 2.373 213 Y HA -0.116 4.435 4.550 0.001 0.000 0.293 213 Y C 2.364 178.261 175.900 -0.005 0.000 1.129 213 Y CA 1.504 59.592 58.100 -0.019 0.000 1.226 213 Y CB -0.315 38.134 38.460 -0.019 0.000 1.000 213 Y HN 0.177 nan 8.280 nan 0.000 0.549 214 K N 0.750 121.202 120.400 0.087 0.000 2.103 214 K HA -0.022 4.299 4.320 0.000 0.000 0.204 214 K C 2.112 178.733 176.600 0.035 0.000 1.052 214 K CA 1.266 57.589 56.287 0.059 0.000 0.945 214 K CB -0.513 32.011 32.500 0.039 0.000 0.722 214 K HN 0.130 nan 8.250 nan 0.000 0.443 215 A N 0.831 123.657 122.820 0.011 0.000 1.898 215 A HA -0.056 4.264 4.320 0.000 0.000 0.216 215 A C 2.188 179.810 177.584 0.063 0.000 1.181 215 A CA 1.449 53.512 52.037 0.043 0.000 0.620 215 A CB -0.671 18.316 19.000 -0.023 0.000 0.819 215 A HN 0.307 nan 8.150 nan 0.000 0.442 216 L N -0.517 120.690 121.223 -0.026 0.000 2.083 216 L HA -0.160 4.180 4.340 0.000 0.000 0.209 216 L C 2.930 179.830 176.870 0.050 0.000 1.083 216 L CA 1.551 56.382 54.840 -0.015 0.000 0.752 216 L CB -0.509 41.518 42.059 -0.052 0.000 0.899 216 L HN 0.551 nan 8.230 nan 0.000 0.433 217 S N -0.125 115.611 115.700 0.060 0.000 2.355 217 S HA -0.194 4.277 4.470 0.000 0.000 0.222 217 S C 1.615 176.191 174.600 -0.041 0.000 1.031 217 S CA 1.518 59.750 58.200 0.052 0.000 0.993 217 S CB -0.169 63.071 63.200 0.066 0.000 0.859 217 S HN 0.379 nan 8.310 nan 0.000 0.453 218 D N 0.567 120.926 120.400 -0.068 0.000 2.182 218 D HA -0.076 4.564 4.640 0.000 0.000 0.201 218 D C 1.297 177.293 176.300 -0.507 0.000 0.986 218 D CA 1.087 54.955 54.000 -0.221 0.000 0.847 218 D CB -0.452 40.258 40.800 -0.150 0.000 0.942 218 D HN 0.611 nan 8.370 nan 0.000 0.467 219 H N -0.039 118.840 119.070 -0.318 0.000 2.524 219 H HA 0.039 4.595 4.556 0.000 0.000 0.280 219 H C -0.023 175.167 175.328 -0.230 0.000 1.018 219 H CA 0.139 56.002 56.048 -0.309 0.000 1.165 219 H CB 0.079 29.751 29.762 -0.149 0.000 1.411 219 H HN 0.286 nan 8.280 nan 0.000 0.569 220 H N -0.585 118.543 119.070 0.097 0.000 2.770 220 H HA -0.152 4.404 4.556 -0.000 0.000 0.309 220 H C 0.168 175.554 175.328 0.097 0.000 1.206 220 H CA 0.308 56.407 56.048 0.084 0.000 1.147 220 H CB -2.109 27.691 29.762 0.064 0.000 1.422 220 H HN 0.277 nan 8.280 nan 0.000 0.420 221 I N 0.751 121.417 120.570 0.160 0.000 2.441 221 I HA -0.038 4.133 4.170 0.000 0.000 0.287 221 I C 1.137 177.367 176.117 0.188 0.000 1.049 221 I CA -0.517 60.863 61.300 0.134 0.000 1.381 221 I CB -0.065 37.968 38.000 0.054 0.000 1.409 221 I HN 0.143 nan 8.210 nan 0.000 0.523 222 Y N 6.759 127.088 120.300 0.048 0.000 2.613 222 Y HA 0.204 4.753 4.550 -0.000 0.000 0.354 222 Y C 0.898 176.826 175.900 0.047 0.000 1.063 222 Y CA -0.178 57.951 58.100 0.048 0.000 1.384 222 Y CB 0.353 38.834 38.460 0.036 0.000 1.199 222 Y HN 0.516 nan 8.280 nan 0.000 0.517 223 L N 3.083 124.224 121.223 -0.136 0.000 2.079 223 L HA -0.233 4.107 4.340 0.000 0.000 0.210 223 L C 1.658 178.334 176.870 -0.322 0.000 1.081 223 L CA 1.589 56.340 54.840 -0.148 0.000 0.752 223 L CB -0.201 41.834 42.059 -0.040 0.000 0.896 223 L HN 0.504 nan 8.230 nan 0.000 0.433 224 E N 0.178 119.987 120.200 -0.652 0.000 2.333 224 E HA -0.121 4.229 4.350 0.000 0.000 0.198 224 E C 1.718 178.053 176.600 -0.441 0.000 1.007 224 E CA 1.006 57.075 56.400 -0.551 0.000 0.845 224 E CB -0.221 29.123 29.700 -0.593 0.000 0.766 224 E HN 0.443 nan 8.360 nan 0.000 0.507 225 G N 0.507 108.998 108.800 -0.515 0.000 3.609 225 G HA2 0.133 4.094 3.960 0.000 0.000 0.280 225 G HA3 0.133 4.094 3.960 0.000 0.000 0.280 225 G C -0.022 174.852 174.900 -0.043 0.000 1.155 225 G CA 0.244 45.306 45.100 -0.064 0.000 0.876 225 G HN 0.222 nan 8.290 nan 0.000 0.535 226 T N -2.353 112.140 114.554 -0.103 0.000 2.865 226 T HA 0.772 5.122 4.350 0.000 0.000 0.294 226 T C -0.873 173.773 174.700 -0.091 0.000 1.119 226 T CA -0.837 61.224 62.100 -0.064 0.000 1.007 226 T CB 2.309 71.154 68.868 -0.039 0.000 1.225 226 T HN -0.051 nan 8.240 nan 0.000 0.515 227 L N 0.732 121.913 121.223 -0.071 0.000 2.371 227 L HA 0.712 5.053 4.340 0.000 0.000 0.262 227 L C -1.436 175.386 176.870 -0.080 0.000 1.006 227 L CA -1.336 53.437 54.840 -0.112 0.000 0.818 227 L CB 2.280 44.251 42.059 -0.147 0.000 1.354 227 L HN 0.630 nan 8.230 nan 0.000 0.415 228 L N 2.496 123.638 121.223 -0.134 0.000 2.313 228 L HA 0.435 4.775 4.340 0.000 0.000 0.283 228 L C -0.471 176.294 176.870 -0.175 0.000 1.013 228 L CA -0.084 54.680 54.840 -0.126 0.000 0.816 228 L CB 1.237 43.214 42.059 -0.138 0.000 1.236 228 L HN 0.501 nan 8.230 nan 0.000 0.419 229 K N 7.507 127.849 120.400 -0.097 0.000 2.484 229 K HA 0.521 4.841 4.320 0.000 0.000 0.226 229 K C -2.735 173.845 176.600 -0.033 0.000 1.031 229 K CA -1.601 54.643 56.287 -0.072 0.000 1.026 229 K CB 0.894 33.398 32.500 0.008 0.000 1.412 229 K HN 0.419 nan 8.250 nan 0.000 0.492 230 P HA 0.198 nan 4.420 nan 0.000 0.288 230 P C -1.223 176.182 177.300 0.176 0.000 1.297 230 P CA -0.750 62.369 63.100 0.031 0.000 0.864 230 P CB 1.022 32.715 31.700 -0.012 0.000 1.237 231 N N 0.603 119.399 118.700 0.160 0.000 2.483 231 N HA 0.181 4.921 4.740 0.000 0.000 0.269 231 N C 0.193 175.846 175.510 0.238 0.000 1.209 231 N CA -0.286 52.869 53.050 0.175 0.000 0.969 231 N CB 0.422 38.962 38.487 0.088 0.000 1.173 231 N HN 0.396 nan 8.380 nan 0.000 0.475 232 M N 0.408 120.097 119.600 0.148 0.000 2.202 232 M HA 0.155 4.635 4.480 0.000 0.000 0.316 232 M C -0.112 176.198 176.300 0.016 0.000 1.138 232 M CA -0.750 54.549 55.300 -0.002 0.000 1.151 232 M CB 1.066 33.552 32.600 -0.190 0.000 1.422 232 M HN 0.208 nan 8.290 nan 0.000 0.471 233 V N 1.747 121.661 119.914 -0.001 0.000 2.389 233 V HA 0.329 4.449 4.120 0.000 0.000 0.264 233 V C 0.301 176.366 176.094 -0.049 0.000 1.049 233 V CA -0.130 62.172 62.300 0.004 0.000 0.932 233 V CB 0.257 32.100 31.823 0.035 0.000 1.011 233 V HN 1.004 nan 8.190 nan 0.000 0.475 234 T N 4.289 118.806 114.554 -0.063 0.000 2.864 234 T HA 0.665 5.015 4.350 0.000 0.000 0.299 234 T C -3.067 171.541 174.700 -0.152 0.000 1.166 234 T CA -2.025 59.997 62.100 -0.131 0.000 1.007 234 T CB 2.683 71.487 68.868 -0.106 0.000 1.219 234 T HN 0.365 nan 8.240 nan 0.000 0.506 235 P HA 0.358 nan 4.420 nan 0.000 0.274 235 P C 0.602 177.712 177.300 -0.317 0.000 1.256 235 P CA -0.079 62.872 63.100 -0.249 0.000 0.795 235 P CB 0.192 31.780 31.700 -0.187 0.000 1.038 236 G N -0.170 108.217 108.800 -0.688 0.000 2.667 236 G HA2 -0.037 3.923 3.960 0.000 0.000 0.250 236 G HA3 -0.037 3.923 3.960 0.000 0.000 0.250 236 G C 0.945 175.668 174.900 -0.295 0.000 1.212 236 G CA -0.087 44.542 45.100 -0.785 0.000 0.874 236 G HN 0.571 nan 8.290 nan 0.000 0.561 237 H N 0.865 119.850 119.070 -0.142 0.000 2.423 237 H HA -0.044 4.512 4.556 0.001 0.000 0.297 237 H C 2.543 177.831 175.328 -0.067 0.000 1.075 237 H CA 1.421 57.425 56.048 -0.073 0.000 1.342 237 H CB -0.061 29.679 29.762 -0.036 0.000 1.395 237 H HN 0.465 nan 8.280 nan 0.000 0.530 238 A N 0.056 122.901 122.820 0.042 0.000 2.275 238 A HA 0.080 4.400 4.320 0.000 0.000 0.212 238 A C 1.050 178.623 177.584 -0.017 0.000 1.201 238 A CA -0.237 51.807 52.037 0.012 0.000 0.843 238 A CB -0.489 18.519 19.000 0.013 0.000 0.873 238 A HN 0.373 nan 8.150 nan 0.000 0.492 239 C N 1.676 120.946 119.300 -0.049 0.000 2.648 239 C HA 0.317 4.778 4.460 0.000 0.000 0.419 239 C C 2.168 177.162 174.990 0.008 0.000 1.352 239 C CA 0.812 59.812 59.018 -0.030 0.000 1.816 239 C CB -0.320 27.395 27.740 -0.041 0.000 2.598 239 C HN 0.645 nan 8.230 nan 0.000 0.598 240 T N 1.913 116.470 114.554 0.005 0.000 3.081 240 T HA 0.027 4.377 4.350 0.000 0.000 0.255 240 T C 0.609 175.297 174.700 -0.019 0.000 1.113 240 T CA 0.425 62.522 62.100 -0.005 0.000 1.082 240 T CB -0.123 68.737 68.868 -0.012 0.000 0.939 240 T HN 0.862 nan 8.240 nan 0.000 0.506 241 Q N 1.608 121.400 119.800 -0.013 0.000 2.288 241 Q HA 0.254 4.595 4.340 0.000 0.000 0.254 241 Q C -0.745 175.172 176.000 -0.138 0.000 0.932 241 Q CA -0.643 55.092 55.803 -0.112 0.000 0.902 241 Q CB 0.578 29.226 28.738 -0.150 0.000 1.203 241 Q HN 0.091 nan 8.270 nan 0.000 0.415 242 K N 3.182 123.429 120.400 -0.254 0.000 2.110 242 K HA 0.359 4.679 4.320 0.000 0.000 0.263 242 K C -1.192 175.185 176.600 -0.373 0.000 0.975 242 K CA -0.343 55.844 56.287 -0.167 0.000 0.895 242 K CB 1.007 33.446 32.500 -0.102 0.000 1.060 242 K HN 0.500 nan 8.250 nan 0.000 0.448 243 Y N -0.945 119.321 120.300 -0.056 0.000 2.576 243 Y HA 0.228 4.778 4.550 0.000 0.000 0.346 243 Y C 0.692 176.536 175.900 -0.093 0.000 1.018 243 Y CA -0.903 57.168 58.100 -0.050 0.000 1.050 243 Y CB 1.882 40.321 38.460 -0.035 0.000 1.280 243 Y HN 0.634 nan 8.280 nan 0.000 0.474 244 S N -1.166 114.595 115.700 0.102 0.000 2.669 244 S HA 0.229 4.699 4.470 0.000 0.000 0.270 244 S C 0.234 174.825 174.600 -0.016 0.000 1.225 244 S CA -0.407 57.802 58.200 0.016 0.000 0.991 244 S CB 0.686 63.933 63.200 0.078 0.000 0.987 244 S HN 0.784 nan 8.310 nan 0.000 0.552 245 H N 0.349 119.462 119.070 0.073 0.000 2.457 245 H HA 0.042 4.598 4.556 0.000 0.000 0.294 245 H C 1.647 177.002 175.328 0.045 0.000 1.064 245 H CA 1.749 57.828 56.048 0.051 0.000 1.330 245 H CB -0.118 29.668 29.762 0.039 0.000 1.395 245 H HN 0.662 nan 8.280 nan 0.000 0.541 246 E N 0.623 120.919 120.200 0.159 0.000 2.150 246 E HA -0.123 4.227 4.350 0.000 0.000 0.193 246 E C 1.825 178.476 176.600 0.086 0.000 0.985 246 E CA 0.966 57.425 56.400 0.099 0.000 0.814 246 E CB 0.045 29.796 29.700 0.085 0.000 0.752 246 E HN 0.589 nan 8.360 nan 0.000 0.466 247 E N -0.076 120.209 120.200 0.142 0.000 2.112 247 E HA -0.053 4.297 4.350 0.000 0.000 0.190 247 E C 2.010 178.713 176.600 0.171 0.000 0.979 247 E CA 0.538 57.080 56.400 0.236 0.000 0.814 247 E CB -0.030 29.871 29.700 0.336 0.000 0.762 247 E HN 0.258 nan 8.360 nan 0.000 0.460 248 I N 1.158 121.777 120.570 0.082 0.000 2.315 248 I HA -0.246 3.924 4.170 0.000 0.000 0.248 248 I C 2.504 178.622 176.117 0.002 0.000 1.117 248 I CA 0.795 62.102 61.300 0.011 0.000 1.404 248 I CB -0.226 37.761 38.000 -0.021 0.000 1.071 248 I HN 0.086 nan 8.210 nan 0.000 0.419 249 A N 0.367 123.192 122.820 0.009 0.000 1.873 249 A HA -0.259 4.061 4.320 0.000 0.000 0.215 249 A C 2.267 179.819 177.584 -0.054 0.000 1.186 249 A CA 1.809 53.835 52.037 -0.018 0.000 0.616 249 A CB -0.577 18.427 19.000 0.007 0.000 0.823 249 A HN 0.356 nan 8.150 nan 0.000 0.442 250 M N 0.233 119.758 119.600 -0.125 0.000 2.117 250 M HA -0.024 4.456 4.480 0.000 0.000 0.262 250 M C 2.111 178.206 176.300 -0.341 0.000 1.065 250 M CA 1.746 56.837 55.300 -0.348 0.000 1.114 250 M CB -0.569 31.610 32.600 -0.702 0.000 1.361 250 M HN 0.373 nan 8.290 nan 0.000 0.408 251 A N -1.430 121.336 122.820 -0.090 0.000 1.898 251 A HA -0.110 4.210 4.320 0.000 0.000 0.216 251 A C 2.174 179.810 177.584 0.087 0.000 1.181 251 A CA 2.127 54.267 52.037 0.171 0.000 0.620 251 A CB -1.273 17.891 19.000 0.274 0.000 0.819 251 A HN 0.551 nan 8.150 nan 0.000 0.442 252 T N -0.346 114.233 114.554 0.042 0.000 2.737 252 T HA -0.100 4.250 4.350 0.000 0.000 0.265 252 T C 1.877 176.642 174.700 0.108 0.000 1.038 252 T CA 1.616 63.754 62.100 0.063 0.000 1.144 252 T CB -0.415 68.447 68.868 -0.011 0.000 0.866 252 T HN 0.136 nan 8.240 nan 0.000 0.434 253 V N 1.606 121.573 119.914 0.088 0.000 2.427 253 V HA -0.161 3.959 4.120 0.000 0.000 0.248 253 V C 2.763 178.935 176.094 0.130 0.000 1.051 253 V CA 1.834 64.221 62.300 0.144 0.000 1.048 253 V CB -1.093 30.792 31.823 0.104 0.000 0.666 253 V HN 0.530 nan 8.190 nan 0.000 0.456 254 T N 0.395 114.983 114.554 0.057 0.000 2.777 254 T HA -0.118 4.233 4.350 0.000 0.000 0.266 254 T C 2.101 176.864 174.700 0.105 0.000 1.040 254 T CA 1.567 63.706 62.100 0.066 0.000 1.141 254 T CB -0.374 68.521 68.868 0.045 0.000 0.868 254 T HN 0.564 nan 8.240 nan 0.000 0.444 255 A N 1.265 124.148 122.820 0.104 0.000 1.877 255 A HA -0.004 4.316 4.320 0.000 0.000 0.216 255 A C 2.299 179.929 177.584 0.076 0.000 1.186 255 A CA 1.253 53.343 52.037 0.088 0.000 0.620 255 A CB -0.866 18.183 19.000 0.081 0.000 0.822 255 A HN 0.469 nan 8.150 nan 0.000 0.443 256 L N -1.272 119.997 121.223 0.078 0.000 2.017 256 L HA -0.176 4.164 4.340 0.000 0.000 0.208 256 L C 2.816 179.799 176.870 0.190 0.000 1.073 256 L CA 1.519 56.355 54.840 -0.006 0.000 0.745 256 L CB -0.493 41.454 42.059 -0.186 0.000 0.894 256 L HN 0.325 nan 8.230 nan 0.000 0.432 257 R N -0.060 120.643 120.500 0.338 0.000 2.159 257 R HA -0.137 4.203 4.340 0.000 0.000 0.237 257 R C 2.119 178.527 176.300 0.179 0.000 1.131 257 R CA 1.158 57.454 56.100 0.326 0.000 0.982 257 R CB -0.171 30.242 30.300 0.190 0.000 0.868 257 R HN 0.350 nan 8.270 nan 0.000 0.453 258 R N -0.717 119.857 120.500 0.125 0.000 2.310 258 R HA 0.024 4.365 4.340 0.000 0.000 0.202 258 R C 1.162 177.497 176.300 0.058 0.000 0.933 258 R CA 1.295 57.443 56.100 0.080 0.000 1.054 258 R CB 0.551 30.892 30.300 0.069 0.000 0.985 258 R HN 0.321 nan 8.270 nan 0.000 0.489 259 T N -5.161 109.426 114.554 0.055 0.000 3.100 259 T HA 0.143 4.493 4.350 0.000 0.000 0.255 259 T C 0.367 175.015 174.700 -0.088 0.000 0.893 259 T CA -0.307 61.807 62.100 0.024 0.000 0.882 259 T CB 0.310 69.210 68.868 0.054 0.000 1.266 259 T HN -0.168 nan 8.240 nan 0.000 0.528 260 V N 4.362 124.197 119.914 -0.133 0.000 2.368 260 V HA 0.417 4.537 4.120 0.000 0.000 0.266 260 V C -2.524 173.506 176.094 -0.107 0.000 1.045 260 V CA -1.986 60.060 62.300 -0.423 0.000 0.899 260 V CB 0.585 32.068 31.823 -0.567 0.000 1.006 260 V HN 0.226 nan 8.190 nan 0.000 0.470 261 P HA 0.134 nan 4.420 nan 0.000 0.266 261 P C -2.019 175.358 177.300 0.128 0.000 1.195 261 P CA -1.039 62.013 63.100 -0.079 0.000 0.768 261 P CB 0.181 31.786 31.700 -0.158 0.000 0.838 262 P HA -0.210 nan 4.420 nan 0.000 0.218 262 P C 1.131 178.450 177.300 0.030 0.000 1.146 262 P CA 1.683 64.755 63.100 -0.046 0.000 0.813 262 P CB -0.280 31.338 31.700 -0.137 0.000 0.778 263 A N -0.765 122.063 122.820 0.014 0.000 2.070 263 A HA -0.072 4.248 4.320 0.000 0.000 0.220 263 A C 1.074 178.648 177.584 -0.017 0.000 1.159 263 A CA 0.681 52.710 52.037 -0.013 0.000 0.656 263 A CB -1.311 17.667 19.000 -0.037 0.000 0.800 263 A HN 0.041 nan 8.150 nan 0.000 0.453 264 V N 1.454 121.389 119.914 0.036 0.000 2.493 264 V HA -0.031 4.089 4.120 0.000 0.000 0.292 264 V C 1.669 177.773 176.094 0.017 0.000 1.016 264 V CA 0.951 63.247 62.300 -0.007 0.000 1.097 264 V CB 0.375 32.147 31.823 -0.086 0.000 0.947 264 V HN 0.564 nan 8.190 nan 0.000 0.479 265 T N 3.807 118.288 114.554 -0.122 0.000 2.788 265 T HA 0.068 4.418 4.350 0.000 0.000 0.268 265 T C 0.764 175.357 174.700 -0.180 0.000 1.044 265 T CA 1.468 63.423 62.100 -0.243 0.000 1.139 265 T CB -0.028 68.563 68.868 -0.461 0.000 0.867 265 T HN 0.977 nan 8.240 nan 0.000 0.454 266 G N -0.595 108.110 108.800 -0.159 0.000 2.632 266 G HA2 0.500 4.460 3.960 0.000 0.000 0.292 266 G HA3 0.500 4.460 3.960 0.000 0.000 0.292 266 G C -2.030 172.718 174.900 -0.253 0.000 1.465 266 G CA -0.670 44.334 45.100 -0.159 0.000 0.824 266 G HN 0.061 nan 8.290 nan 0.000 0.509 267 V N 1.320 121.046 119.914 -0.313 0.000 2.378 267 V HA 0.618 4.738 4.120 0.000 0.000 0.288 267 V C 0.186 175.970 176.094 -0.518 0.000 1.016 267 V CA -0.390 61.604 62.300 -0.509 0.000 0.840 267 V CB 1.441 32.819 31.823 -0.743 0.000 0.994 267 V HN 1.068 nan 8.190 nan 0.000 0.431 268 T N 1.980 116.275 114.554 -0.432 0.000 3.042 268 T HA 0.572 4.923 4.350 0.000 0.000 0.356 268 T C -0.430 174.156 174.700 -0.190 0.000 1.233 268 T CA -0.410 61.510 62.100 -0.299 0.000 1.038 268 T CB -0.258 68.470 68.868 -0.233 0.000 1.089 268 T HN 0.125 nan 8.240 nan 0.000 0.531 269 F N 3.353 123.318 119.950 0.024 0.000 2.607 269 F HA 0.332 4.859 4.527 0.000 0.000 0.374 269 F C 0.844 176.812 175.800 0.280 0.000 1.104 269 F CA -1.140 56.942 58.000 0.136 0.000 1.296 269 F CB 0.204 39.320 39.000 0.194 0.000 1.085 269 F HN 0.551 nan 8.300 nan 0.000 0.584 270 L N 0.509 121.992 121.223 0.434 0.000 2.399 270 L HA 0.499 4.839 4.340 0.000 0.000 0.266 270 L C 0.896 177.942 176.870 0.293 0.000 1.114 270 L CA -0.214 54.836 54.840 0.350 0.000 0.804 270 L CB 0.876 43.054 42.059 0.198 0.000 1.146 270 L HN 0.598 nan 8.230 nan 0.000 0.451 271 S N 0.007 115.768 115.700 0.101 0.000 2.470 271 S HA 0.137 4.607 4.470 0.000 0.000 0.225 271 S C 1.417 175.983 174.600 -0.057 0.000 1.006 271 S CA 0.131 58.211 58.200 -0.200 0.000 0.934 271 S CB -1.006 61.873 63.200 -0.535 0.000 0.778 271 S HN 1.617 nan 8.310 nan 0.000 0.517 272 G N 1.396 110.207 108.800 0.019 0.000 2.441 272 G HA2 0.082 4.042 3.960 0.000 0.000 0.298 272 G HA3 0.082 4.042 3.960 0.000 0.000 0.298 272 G C 1.065 176.004 174.900 0.066 0.000 0.949 272 G CA 0.483 45.609 45.100 0.043 0.000 1.072 272 G HN 1.783 nan 8.290 nan 0.000 0.512 273 G N -1.812 107.013 108.800 0.041 0.000 2.241 273 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 273 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 273 G C 0.525 175.446 174.900 0.035 0.000 0.998 273 G CA 0.782 45.919 45.100 0.061 0.000 0.621 273 G HN 1.087 nan 8.290 nan 0.000 0.519 274 Q N 1.334 121.141 119.800 0.011 0.000 2.432 274 Q HA 0.473 4.813 4.340 0.000 0.000 0.264 274 Q C 1.169 177.137 176.000 -0.054 0.000 1.035 274 Q CA 0.435 56.231 55.803 -0.011 0.000 0.908 274 Q CB 0.728 29.436 28.738 -0.050 0.000 1.280 274 Q HN 0.718 nan 8.270 nan 0.000 0.455 275 S N 0.572 116.253 115.700 -0.032 0.000 2.608 275 S HA 0.026 4.496 4.470 0.000 0.000 0.261 275 S C 0.691 175.252 174.600 -0.066 0.000 1.314 275 S CA -0.538 57.641 58.200 -0.035 0.000 0.992 275 S CB 0.795 63.990 63.200 -0.007 0.000 0.935 275 S HN 0.663 nan 8.310 nan 0.000 0.564 276 E N 0.484 120.653 120.200 -0.052 0.000 2.058 276 E HA -0.213 4.137 4.350 0.000 0.000 0.194 276 E C 1.889 178.454 176.600 -0.058 0.000 0.997 276 E CA 1.537 57.897 56.400 -0.066 0.000 0.801 276 E CB -0.190 29.494 29.700 -0.026 0.000 0.746 276 E HN 0.809 nan 8.360 nan 0.000 0.450 277 E N 1.069 121.263 120.200 -0.010 0.000 2.106 277 E HA -0.202 4.148 4.350 0.000 0.000 0.192 277 E C 1.862 178.482 176.600 0.033 0.000 0.984 277 E CA 1.270 57.689 56.400 0.032 0.000 0.806 277 E CB 0.022 29.758 29.700 0.061 0.000 0.750 277 E HN 0.285 nan 8.360 nan 0.000 0.458 278 E N -0.474 119.744 120.200 0.030 0.000 2.072 278 E HA -0.185 4.165 4.350 0.000 0.000 0.191 278 E C 1.917 178.535 176.600 0.030 0.000 0.985 278 E CA 1.063 57.505 56.400 0.070 0.000 0.801 278 E CB -0.224 29.523 29.700 0.078 0.000 0.750 278 E HN 0.293 nan 8.360 nan 0.000 0.452 279 A N 0.471 123.256 122.820 -0.059 0.000 1.933 279 A HA -0.151 4.169 4.320 0.000 0.000 0.218 279 A C 2.354 179.956 177.584 0.030 0.000 1.175 279 A CA 1.810 53.778 52.037 -0.115 0.000 0.628 279 A CB -0.472 18.235 19.000 -0.489 0.000 0.814 279 A HN 0.297 nan 8.150 nan 0.000 0.444 280 S N -0.199 115.490 115.700 -0.019 0.000 2.357 280 S HA -0.040 4.430 4.470 0.000 0.000 0.221 280 S C 1.793 176.391 174.600 -0.002 0.000 1.031 280 S CA 1.301 59.444 58.200 -0.096 0.000 0.982 280 S CB -0.448 62.504 63.200 -0.414 0.000 0.853 280 S HN 0.544 nan 8.310 nan 0.000 0.458 281 I N 2.222 122.820 120.570 0.046 0.000 2.286 281 I HA -0.188 3.982 4.170 0.000 0.000 0.248 281 I C 2.117 178.218 176.117 -0.027 0.000 1.115 281 I CA 0.847 62.145 61.300 -0.004 0.000 1.392 281 I CB -0.399 37.452 38.000 -0.249 0.000 1.065 281 I HN 0.234 nan 8.210 nan 0.000 0.418 282 N N 0.692 119.420 118.700 0.046 0.000 2.171 282 N HA -0.131 4.609 4.740 0.000 0.000 0.184 282 N C 1.829 177.344 175.510 0.009 0.000 1.021 282 N CA 1.031 54.125 53.050 0.075 0.000 0.854 282 N CB -0.347 38.181 38.487 0.068 0.000 0.994 282 N HN 0.195 nan 8.380 nan 0.000 0.426 283 L N 1.695 122.936 121.223 0.030 0.000 2.083 283 L HA -0.100 4.240 4.340 0.000 0.000 0.209 283 L C 1.796 178.704 176.870 0.064 0.000 1.083 283 L CA 1.608 56.475 54.840 0.044 0.000 0.752 283 L CB -1.013 41.128 42.059 0.138 0.000 0.899 283 L HN 0.108 nan 8.230 nan 0.000 0.433 284 N N -0.314 118.429 118.700 0.071 0.000 2.058 284 N HA -0.166 4.574 4.740 0.000 0.000 0.191 284 N C 1.858 177.406 175.510 0.064 0.000 1.037 284 N CA 1.737 54.840 53.050 0.088 0.000 0.848 284 N CB -0.307 38.261 38.487 0.135 0.000 1.021 284 N HN 0.448 nan 8.380 nan 0.000 0.422 285 A N 0.451 123.300 122.820 0.049 0.000 1.940 285 A HA -0.096 4.224 4.320 0.000 0.000 0.219 285 A C 2.302 179.909 177.584 0.039 0.000 1.176 285 A CA 1.158 53.224 52.037 0.047 0.000 0.631 285 A CB -0.824 18.221 19.000 0.075 0.000 0.814 285 A HN 0.439 nan 8.150 nan 0.000 0.446 286 I N -0.118 120.468 120.570 0.027 0.000 2.286 286 I HA -0.239 3.932 4.170 0.000 0.000 0.248 286 I C 2.001 178.167 176.117 0.081 0.000 1.115 286 I CA 1.132 62.452 61.300 0.032 0.000 1.392 286 I CB -0.350 37.635 38.000 -0.026 0.000 1.065 286 I HN 0.367 nan 8.210 nan 0.000 0.418 287 N N 0.749 119.502 118.700 0.088 0.000 2.457 287 N HA -0.080 4.660 4.740 0.000 0.000 0.180 287 N C 1.358 176.905 175.510 0.063 0.000 1.050 287 N CA 0.810 53.916 53.050 0.094 0.000 0.906 287 N CB 0.150 38.697 38.487 0.099 0.000 0.968 287 N HN 0.431 nan 8.380 nan 0.000 0.445 288 K N 0.096 120.525 120.400 0.050 0.000 2.367 288 K HA 0.103 4.424 4.320 0.000 0.000 0.194 288 K C 0.485 177.098 176.600 0.021 0.000 1.027 288 K CA -0.236 56.071 56.287 0.033 0.000 1.075 288 K CB 0.397 32.915 32.500 0.030 0.000 0.845 288 K HN 0.021 nan 8.250 nan 0.000 0.529 289 C N 2.805 122.119 119.300 0.023 0.000 2.596 289 C HA 0.041 4.501 4.460 0.000 0.000 0.414 289 C C -1.015 173.972 174.990 -0.005 0.000 1.396 289 C CA -1.492 57.527 59.018 0.002 0.000 1.698 289 C CB 0.407 28.149 27.740 0.003 0.000 2.572 289 C HN 0.306 nan 8.230 nan 0.000 0.604 290 P HA -0.118 nan 4.420 nan 0.000 0.216 290 P C 0.292 177.574 177.300 -0.030 0.000 1.150 290 P CA 1.154 64.239 63.100 -0.025 0.000 0.843 290 P CB -0.106 31.575 31.700 -0.033 0.000 0.787 291 L N -0.771 120.429 121.223 -0.038 0.000 2.499 291 L HA -0.038 4.302 4.340 0.000 0.000 0.281 291 L C 1.043 177.888 176.870 -0.041 0.000 1.234 291 L CA -0.352 54.464 54.840 -0.040 0.000 0.839 291 L CB -0.356 41.681 42.059 -0.037 0.000 1.104 291 L HN -0.016 nan 8.230 nan 0.000 0.500 292 L N 2.334 123.517 121.223 -0.067 0.000 2.360 292 L HA 0.184 4.524 4.340 0.000 0.000 0.276 292 L C -0.559 176.200 176.870 -0.184 0.000 1.121 292 L CA -0.254 54.520 54.840 -0.110 0.000 0.845 292 L CB 0.329 42.316 42.059 -0.121 0.000 1.143 292 L HN 0.505 nan 8.230 nan 0.000 0.452 293 K N 6.784 127.056 120.400 -0.214 0.000 2.507 293 K HA 0.366 4.687 4.320 0.000 0.000 0.253 293 K C -1.807 174.455 176.600 -0.564 0.000 0.969 293 K CA -1.299 54.753 56.287 -0.392 0.000 0.908 293 K CB 1.274 33.777 32.500 0.006 0.000 1.127 293 K HN 0.392 nan 8.250 nan 0.000 0.437 294 P HA -0.048 nan 4.420 nan 0.000 0.245 294 P C -0.790 176.131 177.300 -0.631 0.000 1.212 294 P CA 0.374 62.981 63.100 -0.822 0.000 0.774 294 P CB 0.261 31.440 31.700 -0.868 0.000 0.999 295 W N -0.437 120.824 121.300 -0.064 0.000 2.882 295 W HA 0.691 5.351 4.660 0.000 0.000 0.345 295 W C -0.512 175.960 176.519 -0.079 0.000 1.125 295 W CA -1.709 55.581 57.345 -0.091 0.000 1.167 295 W CB 0.856 30.242 29.460 -0.122 0.000 1.431 295 W HN -0.221 nan 8.180 nan 0.000 0.543 296 A N 2.154 125.081 122.820 0.177 0.000 2.498 296 A HA 0.475 4.795 4.320 0.000 0.000 0.239 296 A C -0.566 177.069 177.584 0.086 0.000 1.068 296 A CA 0.008 52.094 52.037 0.081 0.000 0.766 296 A CB 0.206 19.194 19.000 -0.021 0.000 1.003 296 A HN 0.649 nan 8.150 nan 0.000 0.497 297 L N 3.240 124.531 121.223 0.114 0.000 2.384 297 L HA 0.391 4.731 4.340 0.000 0.000 0.261 297 L C 0.458 177.425 176.870 0.161 0.000 1.024 297 L CA -0.162 54.774 54.840 0.160 0.000 0.899 297 L CB 1.136 43.385 42.059 0.317 0.000 1.243 297 L HN 0.921 nan 8.230 nan 0.000 0.449 298 T N 1.444 116.028 114.554 0.050 0.000 2.598 298 T HA 0.677 5.027 4.350 0.000 0.000 0.254 298 T C -1.023 173.704 174.700 0.045 0.000 0.889 298 T CA -0.331 61.788 62.100 0.031 0.000 1.091 298 T CB 1.115 69.860 68.868 -0.205 0.000 1.437 298 T HN 0.201 nan 8.240 nan 0.000 0.542 299 F N -0.075 119.732 119.950 -0.240 0.000 2.556 299 F HA 0.838 5.366 4.527 0.000 0.000 0.327 299 F C 0.064 175.661 175.800 -0.338 0.000 1.059 299 F CA -1.186 56.503 58.000 -0.517 0.000 0.953 299 F CB 1.735 39.959 39.000 -1.292 0.000 1.227 299 F HN 0.354 nan 8.300 nan 0.000 0.478 300 S N 1.732 117.394 115.700 -0.062 0.000 2.486 300 S HA 0.381 4.851 4.470 0.000 0.000 0.144 300 S C -1.753 173.063 174.600 0.361 0.000 1.542 300 S CA -0.411 57.836 58.200 0.079 0.000 1.262 300 S CB -0.681 62.550 63.200 0.052 0.000 1.462 300 S HN 0.492 nan 8.310 nan 0.000 0.381 301 Y N 0.866 121.354 120.300 0.313 0.000 2.308 301 Y HA 0.601 5.152 4.550 0.000 0.000 0.329 301 Y C 1.315 177.306 175.900 0.152 0.000 1.111 301 Y CA -0.548 57.680 58.100 0.213 0.000 1.179 301 Y CB 1.062 39.629 38.460 0.180 0.000 1.201 301 Y HN 0.454 nan 8.280 nan 0.000 0.483 302 G N 2.617 111.570 108.800 0.255 0.000 2.687 302 G HA2 0.010 3.971 3.960 0.000 0.000 0.222 302 G HA3 0.010 3.971 3.960 0.000 0.000 0.222 302 G C 1.407 176.375 174.900 0.112 0.000 1.445 302 G CA -0.197 44.992 45.100 0.148 0.000 0.836 302 G HN 0.535 nan 8.290 nan 0.000 0.598 303 R N 0.719 121.258 120.500 0.066 0.000 2.091 303 R HA 0.010 4.350 4.340 0.000 0.000 0.238 303 R C 2.684 178.993 176.300 0.014 0.000 1.136 303 R CA 1.239 57.359 56.100 0.034 0.000 0.959 303 R CB -0.356 29.947 30.300 0.005 0.000 0.856 303 R HN 0.332 nan 8.270 nan 0.000 0.437 304 A N 0.206 122.997 122.820 -0.049 0.000 2.248 304 A HA -0.024 4.297 4.320 0.000 0.000 0.210 304 A C 1.715 179.319 177.584 0.032 0.000 1.174 304 A CA 0.907 52.873 52.037 -0.117 0.000 0.750 304 A CB -0.096 18.593 19.000 -0.518 0.000 0.780 304 A HN 0.234 nan 8.150 nan 0.000 0.478 305 L N -2.558 118.743 121.223 0.129 0.000 2.878 305 L HA 0.116 4.456 4.340 0.000 0.000 0.253 305 L C 2.039 179.033 176.870 0.207 0.000 1.135 305 L CA 0.303 55.263 54.840 0.200 0.000 0.943 305 L CB 0.250 42.489 42.059 0.299 0.000 1.307 305 L HN 0.374 nan 8.230 nan 0.000 0.545 306 Q N -0.715 119.168 119.800 0.138 0.000 2.353 306 Q HA 0.208 4.548 4.340 0.000 0.000 0.240 306 Q C 2.183 178.269 176.000 0.144 0.000 0.868 306 Q CA 0.569 56.460 55.803 0.147 0.000 0.944 306 Q CB 0.570 29.407 28.738 0.165 0.000 1.104 306 Q HN 0.393 nan 8.270 nan 0.000 0.531 307 A N 1.396 124.273 122.820 0.095 0.000 1.863 307 A HA -0.311 4.009 4.320 0.000 0.000 0.218 307 A C 2.221 179.856 177.584 0.084 0.000 1.233 307 A CA 2.436 54.515 52.037 0.069 0.000 0.655 307 A CB -1.025 17.997 19.000 0.037 0.000 0.839 307 A HN 0.290 nan 8.150 nan 0.000 0.454 308 S N -0.470 115.281 115.700 0.085 0.000 2.382 308 S HA 0.000 4.470 4.470 0.000 0.000 0.228 308 S C 2.254 176.931 174.600 0.128 0.000 1.027 308 S CA 1.267 59.521 58.200 0.090 0.000 0.991 308 S CB -0.530 62.716 63.200 0.076 0.000 0.823 308 S HN 0.862 nan 8.310 nan 0.000 0.469 309 A N 1.320 124.239 122.820 0.163 0.000 1.873 309 A HA -0.012 4.308 4.320 0.000 0.000 0.215 309 A C 2.109 179.860 177.584 0.278 0.000 1.186 309 A CA 1.265 53.429 52.037 0.211 0.000 0.616 309 A CB -0.753 18.375 19.000 0.214 0.000 0.823 309 A HN 0.413 nan 8.150 nan 0.000 0.442 310 L N -0.056 121.326 121.223 0.266 0.000 2.079 310 L HA -0.156 4.184 4.340 0.000 0.000 0.210 310 L C 2.336 179.329 176.870 0.206 0.000 1.081 310 L CA 2.587 57.572 54.840 0.243 0.000 0.752 310 L CB -0.391 41.711 42.059 0.071 0.000 0.896 310 L HN 0.479 nan 8.230 nan 0.000 0.433 311 K N -0.970 119.511 120.400 0.134 0.000 2.062 311 K HA -0.093 4.227 4.320 0.000 0.000 0.205 311 K C 1.989 178.651 176.600 0.103 0.000 1.051 311 K CA 1.086 57.422 56.287 0.081 0.000 0.941 311 K CB -0.193 32.340 32.500 0.054 0.000 0.719 311 K HN 0.397 nan 8.250 nan 0.000 0.440 312 A N 0.401 123.311 122.820 0.150 0.000 1.972 312 A HA -0.169 4.152 4.320 0.000 0.000 0.219 312 A C 1.815 179.534 177.584 0.225 0.000 1.169 312 A CA 1.235 53.365 52.037 0.156 0.000 0.635 312 A CB -0.810 18.283 19.000 0.156 0.000 0.810 312 A HN 0.720 nan 8.150 nan 0.000 0.446 313 W N 0.238 121.585 121.300 0.077 0.000 2.407 313 W HA 0.172 4.832 4.660 0.000 0.000 0.305 313 W C 1.601 178.160 176.519 0.067 0.000 1.196 313 W CA 1.568 58.975 57.345 0.104 0.000 1.311 313 W CB -0.652 28.898 29.460 0.151 0.000 1.135 313 W HN 0.640 nan 8.180 nan 0.000 0.514 314 G N 0.170 108.860 108.800 -0.184 0.000 2.244 314 G HA2 -0.138 3.822 3.960 0.000 0.000 0.274 314 G HA3 -0.138 3.822 3.960 0.000 0.000 0.274 314 G C 1.295 175.722 174.900 -0.788 0.000 1.002 314 G CA 1.256 46.118 45.100 -0.396 0.000 0.740 314 G HN 1.580 nan 8.290 nan 0.000 0.516 315 G N -1.613 106.092 108.800 -1.825 0.000 2.162 315 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 315 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 315 G C 0.232 174.665 174.900 -0.779 0.000 0.976 315 G CA 1.020 45.083 45.100 -1.729 0.000 0.655 315 G HN 1.025 nan 8.290 nan 0.000 0.533 316 K N 0.400 120.466 120.400 -0.556 0.000 2.263 316 K HA 0.384 4.704 4.320 0.000 0.000 0.272 316 K C 1.178 177.923 176.600 0.240 0.000 1.033 316 K CA -0.641 55.591 56.287 -0.092 0.000 0.884 316 K CB 1.248 33.712 32.500 -0.060 0.000 1.107 316 K HN 0.144 nan 8.250 nan 0.000 0.460 317 K N 1.744 122.246 120.400 0.169 0.000 2.281 317 K HA -0.200 4.121 4.320 0.000 0.000 0.203 317 K C 0.804 177.572 176.600 0.279 0.000 1.046 317 K CA 1.487 57.923 56.287 0.248 0.000 0.938 317 K CB 0.119 32.578 32.500 -0.068 0.000 0.737 317 K HN 0.484 nan 8.250 nan 0.000 0.458 318 E N 0.647 120.951 120.200 0.172 0.000 2.268 318 E HA -0.108 4.243 4.350 0.000 0.000 0.195 318 E C 0.727 177.428 176.600 0.169 0.000 0.995 318 E CA 0.902 57.385 56.400 0.139 0.000 0.836 318 E CB -0.145 29.604 29.700 0.082 0.000 0.763 318 E HN 0.397 nan 8.360 nan 0.000 0.491 319 N N 0.236 119.076 118.700 0.233 0.000 2.322 319 N HA 0.064 4.804 4.740 0.000 0.000 0.194 319 N C 1.154 176.835 175.510 0.286 0.000 1.126 319 N CA -0.269 52.925 53.050 0.240 0.000 0.845 319 N CB 0.183 38.817 38.487 0.245 0.000 0.976 319 N HN 0.020 nan 8.380 nan 0.000 0.475 320 L N 1.971 123.379 121.223 0.309 0.000 1.991 320 L HA -0.282 4.058 4.340 0.000 0.000 0.221 320 L C 2.149 179.093 176.870 0.123 0.000 1.079 320 L CA 1.947 56.920 54.840 0.222 0.000 0.778 320 L CB -0.330 41.862 42.059 0.221 0.000 0.893 320 L HN 0.022 nan 8.230 nan 0.000 0.437 321 K N -1.225 119.243 120.400 0.113 0.000 2.211 321 K HA -0.066 4.254 4.320 0.000 0.000 0.203 321 K C 1.924 178.576 176.600 0.086 0.000 1.050 321 K CA 1.022 57.357 56.287 0.081 0.000 0.945 321 K CB -0.172 32.370 32.500 0.070 0.000 0.732 321 K HN 0.512 nan 8.250 nan 0.000 0.451 322 A N 0.818 123.703 122.820 0.108 0.000 1.897 322 A HA -0.022 4.298 4.320 0.000 0.000 0.215 322 A C 2.288 179.944 177.584 0.120 0.000 1.181 322 A CA 1.560 53.659 52.037 0.104 0.000 0.620 322 A CB -0.707 18.358 19.000 0.109 0.000 0.821 322 A HN 0.418 nan 8.150 nan 0.000 0.443 323 A N -0.426 122.487 122.820 0.156 0.000 1.873 323 A HA -0.201 4.119 4.320 0.000 0.000 0.215 323 A C 2.117 179.781 177.584 0.134 0.000 1.186 323 A CA 1.603 53.745 52.037 0.176 0.000 0.616 323 A CB -0.646 18.498 19.000 0.240 0.000 0.823 323 A HN 0.631 nan 8.150 nan 0.000 0.442 324 Q N -1.019 118.837 119.800 0.093 0.000 2.124 324 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 324 Q C 2.025 178.089 176.000 0.107 0.000 0.977 324 Q CA 1.539 57.404 55.803 0.103 0.000 0.850 324 Q CB -0.172 28.597 28.738 0.052 0.000 0.901 324 Q HN 0.734 nan 8.270 nan 0.000 0.429 325 E N 1.040 121.284 120.200 0.075 0.000 2.110 325 E HA -0.202 4.148 4.350 0.000 0.000 0.193 325 E C 1.697 178.323 176.600 0.043 0.000 0.988 325 E CA 1.148 57.575 56.400 0.045 0.000 0.804 325 E CB 0.118 29.845 29.700 0.045 0.000 0.745 325 E HN 0.227 nan 8.360 nan 0.000 0.458 326 E N -0.527 119.723 120.200 0.082 0.000 2.072 326 E HA -0.179 4.171 4.350 0.000 0.000 0.191 326 E C 1.958 178.616 176.600 0.097 0.000 0.985 326 E CA 1.047 57.498 56.400 0.085 0.000 0.801 326 E CB -0.677 29.090 29.700 0.110 0.000 0.750 326 E HN 0.438 nan 8.360 nan 0.000 0.452 327 Y N 1.887 122.192 120.300 0.009 0.000 2.145 327 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 327 Y C 2.218 178.106 175.900 -0.021 0.000 1.145 327 Y CA 1.030 59.124 58.100 -0.010 0.000 1.148 327 Y CB -0.583 37.856 38.460 -0.035 0.000 0.981 327 Y HN -0.202 nan 8.280 nan 0.000 0.507 328 V N 1.091 120.816 119.914 -0.315 0.000 2.392 328 V HA -0.333 3.787 4.120 0.000 0.000 0.249 328 V C 2.352 178.297 176.094 -0.247 0.000 1.059 328 V CA 2.374 64.446 62.300 -0.381 0.000 1.051 328 V CB -0.661 31.058 31.823 -0.174 0.000 0.658 328 V HN 0.353 nan 8.190 nan 0.000 0.455 329 K N -0.398 119.923 120.400 -0.130 0.000 2.057 329 K HA -0.151 4.169 4.320 0.000 0.000 0.207 329 K C 2.417 178.948 176.600 -0.116 0.000 1.049 329 K CA 1.159 57.397 56.287 -0.081 0.000 0.931 329 K CB -0.209 32.278 32.500 -0.022 0.000 0.714 329 K HN 0.272 nan 8.250 nan 0.000 0.440 330 R N 0.409 120.831 120.500 -0.129 0.000 2.090 330 R HA 0.015 4.355 4.340 0.000 0.000 0.228 330 R C 2.209 178.352 176.300 -0.261 0.000 1.110 330 R CA 1.258 57.264 56.100 -0.157 0.000 0.973 330 R CB -0.983 29.281 30.300 -0.059 0.000 0.869 330 R HN 0.224 nan 8.270 nan 0.000 0.440 331 A N 1.238 123.872 122.820 -0.311 0.000 1.902 331 A HA -0.100 4.220 4.320 0.000 0.000 0.217 331 A C 2.365 179.810 177.584 -0.232 0.000 1.181 331 A CA 1.178 53.028 52.037 -0.312 0.000 0.623 331 A CB -0.578 18.151 19.000 -0.453 0.000 0.818 331 A HN 0.193 nan 8.150 nan 0.000 0.443 332 L N -0.927 120.179 121.223 -0.195 0.000 2.056 332 L HA -0.163 4.178 4.340 0.000 0.000 0.207 332 L C 3.116 179.909 176.870 -0.128 0.000 1.078 332 L CA 1.008 55.779 54.840 -0.116 0.000 0.749 332 L CB -0.548 41.467 42.059 -0.074 0.000 0.901 332 L HN 0.434 nan 8.230 nan 0.000 0.433 333 A N 0.189 122.885 122.820 -0.207 0.000 1.902 333 A HA -0.204 4.116 4.320 0.000 0.000 0.217 333 A C 2.049 179.295 177.584 -0.563 0.000 1.181 333 A CA 1.861 53.649 52.037 -0.415 0.000 0.623 333 A CB -0.544 18.114 19.000 -0.569 0.000 0.818 333 A HN 0.446 nan 8.150 nan 0.000 0.443 334 N N -0.323 118.062 118.700 -0.525 0.000 2.331 334 N HA -0.085 4.655 4.740 0.000 0.000 0.180 334 N C 1.933 177.275 175.510 -0.280 0.000 1.019 334 N CA 1.233 53.914 53.050 -0.615 0.000 0.881 334 N CB -0.197 37.522 38.487 -1.281 0.000 0.972 334 N HN 0.490 nan 8.380 nan 0.000 0.435 335 S N 0.885 116.514 115.700 -0.118 0.000 2.383 335 S HA 0.063 4.533 4.470 0.000 0.000 0.227 335 S C 1.988 176.625 174.600 0.061 0.000 1.026 335 S CA 0.527 58.787 58.200 0.099 0.000 0.981 335 S CB -0.054 63.185 63.200 0.064 0.000 0.818 335 S HN 0.198 nan 8.310 nan 0.000 0.472 336 L N 0.921 122.155 121.223 0.018 0.000 2.109 336 L HA 0.027 4.367 4.340 0.000 0.000 0.207 336 L C 2.933 179.856 176.870 0.089 0.000 1.086 336 L CA 1.018 55.902 54.840 0.074 0.000 0.760 336 L CB -0.654 41.493 42.059 0.146 0.000 0.910 336 L HN 0.396 nan 8.230 nan 0.000 0.437 337 A N 0.189 123.024 122.820 0.024 0.000 1.902 337 A HA -0.262 4.058 4.320 0.000 0.000 0.217 337 A C 2.335 179.973 177.584 0.090 0.000 1.181 337 A CA 1.687 53.752 52.037 0.047 0.000 0.623 337 A CB -1.199 17.750 19.000 -0.084 0.000 0.818 337 A HN 0.703 nan 8.150 nan 0.000 0.443 338 C N -1.414 117.956 119.300 0.117 0.000 2.485 338 C HA 0.191 4.651 4.460 0.000 0.000 0.283 338 C C 1.621 176.673 174.990 0.104 0.000 1.478 338 C CA 0.584 59.690 59.018 0.146 0.000 1.741 338 C CB -1.746 26.111 27.740 0.194 0.000 1.675 338 C HN 0.625 nan 8.230 nan 0.000 0.573 339 Q N 0.077 119.930 119.800 0.089 0.000 2.164 339 Q HA 0.273 4.613 4.340 0.000 0.000 0.226 339 Q C 1.352 177.392 176.000 0.067 0.000 0.813 339 Q CA 0.434 56.279 55.803 0.069 0.000 0.978 339 Q CB 0.858 29.631 28.738 0.059 0.000 1.149 339 Q HN 0.717 nan 8.270 nan 0.000 0.489 340 G N 2.397 111.245 108.800 0.080 0.000 2.225 340 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 340 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 340 G C 0.289 175.229 174.900 0.067 0.000 1.060 340 G CA 0.560 45.704 45.100 0.073 0.000 0.833 340 G HN 0.264 nan 8.290 nan 0.000 0.498 341 K N -1.078 119.374 120.400 0.087 0.000 2.536 341 K HA 0.222 4.542 4.320 0.000 0.000 0.203 341 K C 0.027 176.690 176.600 0.104 0.000 1.063 341 K CA -0.597 55.733 56.287 0.072 0.000 1.063 341 K CB 0.936 33.471 32.500 0.058 0.000 0.843 341 K HN 0.367 nan 8.250 nan 0.000 0.521 342 Y N 2.283 122.577 120.300 -0.011 0.000 2.310 342 Y HA 0.233 4.783 4.550 0.000 0.000 0.326 342 Y C -0.256 175.626 175.900 -0.030 0.000 1.151 342 Y CA -0.335 57.752 58.100 -0.022 0.000 1.195 342 Y CB 1.163 39.606 38.460 -0.028 0.000 1.210 342 Y HN 0.011 nan 8.280 nan 0.000 0.483 343 T N 4.620 118.673 114.554 -0.836 0.000 3.066 343 T HA 0.310 4.660 4.350 0.000 0.000 0.318 343 T C -2.234 171.951 174.700 -0.859 0.000 0.979 343 T CA -1.718 59.981 62.100 -0.667 0.000 1.025 343 T CB 1.532 70.219 68.868 -0.301 0.000 1.002 343 T HN 0.402 nan 8.240 nan 0.000 0.453 344 P HA -0.137 nan 4.420 nan 0.000 0.218 344 P C 1.084 178.254 177.300 -0.217 0.000 1.150 344 P CA 0.993 63.848 63.100 -0.408 0.000 0.841 344 P CB 0.100 31.695 31.700 -0.175 0.000 0.784 360 N N 3.513 122.161 118.700 -0.087 0.000 2.520 360 N HA -0.123 4.618 4.740 0.000 0.000 0.185 360 N C 0.845 176.378 175.510 0.038 0.000 1.068 360 N CA 0.806 53.808 53.050 -0.081 0.000 0.911 360 N CB -0.574 37.772 38.487 -0.236 0.000 0.961 360 N HN 0.718 nan 8.380 nan 0.000 0.446 361 H N 0.451 119.622 119.070 0.169 0.000 2.561 361 H HA 0.171 4.727 4.556 0.000 0.000 0.278 361 H C 1.497 176.918 175.328 0.154 0.000 1.014 361 H CA 0.871 57.002 56.048 0.140 0.000 1.211 361 H CB 0.039 29.854 29.762 0.088 0.000 1.365 361 H HN 0.446 nan 8.280 nan 0.000 0.594 362 A N 0.122 123.113 122.820 0.284 0.000 2.238 362 A HA 0.078 4.398 4.320 0.000 0.000 0.208 362 A C 0.014 177.572 177.584 -0.045 0.000 1.177 362 A CA 0.158 52.263 52.037 0.114 0.000 0.804 362 A CB -0.197 18.836 19.000 0.056 0.000 0.823 362 A HN 0.114 nan 8.150 nan 0.000 0.482 363 Y N 0.000 120.345 120.300 0.075 0.000 2.660 363 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 363 Y CA 0.000 58.143 58.100 0.072 0.000 1.940 363 Y CB 0.000 38.492 38.460 0.053 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758