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 1ogb_1_B DATA FIRST_RESID 2 DATA SEQUENCE STRKAVIGYY FIPTNQINNY TETDTSVVPF PVSNITPAKA KQLTHINFSF DATA SEQUENCE LDINSNLECA WDPATNDAKA RDVVNRLTAL KAHNPSLRIM FSIGGWYYSN DATA SEQUENCE DLGVSHANYV NAVKTPASRA KFAQSCVRIM KDYGFDGVDI NWEYPQAAEV DATA SEQUENCE DGFIAALQEI RTLLNQQTIT DGRQALPYQL TIAGAGGAFF LSRYYSKLAQ DATA SEQUENCE IVAPLDYINL MTYDLAGPWE KVTNHQAALF GDAAGPTFYN ALREANLGWS DATA SEQUENCE WEELTRAFPS PFSLTVDAAV QQHLMMEGVP SAKIVMGVPF YGRAFKGVSG DATA SEQUENCE GNGGQYSSHS TPGEDPYPST DYWLVGCEEC VRDKDPRIAS YRQLEQMLQG DATA SEQUENCE NYGYQRLWND KTKTPYLYHA QNGLFVTYDD AESFKYKAKY IKQQQLGGVM DATA SEQUENCE FWHLGQDNRN GDLLAALDRY FNAADYDDSQ LDMGTGLRYT GVGPGNLPIM DATA SEQUENCE TAPAYVPGTT YAQGALVSYQ GYVWQTKWGY ITSAPGSDSA WLKVGRVA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.027 0.000 1.055 2 S CA 0.000 58.218 58.200 0.031 0.000 1.107 2 S CB 0.000 63.219 63.200 0.031 0.000 0.593 3 T N 0.889 115.456 114.554 0.022 0.000 2.946 3 T HA 0.144 4.494 4.350 0.000 0.000 0.312 3 T C 0.475 175.181 174.700 0.011 0.000 1.066 3 T CA 0.115 62.228 62.100 0.023 0.000 1.138 3 T CB -0.125 68.760 68.868 0.029 0.000 1.014 3 T HN 0.746 nan 8.240 nan 0.000 0.544 4 R N 3.138 123.648 120.500 0.017 0.000 2.570 4 R HA 0.081 4.422 4.340 0.000 0.000 0.277 4 R C 0.034 176.300 176.300 -0.057 0.000 1.039 4 R CA -0.405 55.694 56.100 -0.002 0.000 1.065 4 R CB 0.318 30.633 30.300 0.026 0.000 0.964 4 R HN 0.498 nan 8.270 nan 0.000 0.428 5 K N 2.568 122.855 120.400 -0.189 0.000 2.298 5 K HA 0.149 4.469 4.320 0.000 0.000 0.280 5 K C -0.250 176.203 176.600 -0.245 0.000 1.032 5 K CA -0.076 55.989 56.287 -0.369 0.000 0.958 5 K CB 1.389 33.256 32.500 -1.054 0.000 0.978 5 K HN 0.712 nan 8.250 nan 0.000 0.472 6 A N 2.107 124.796 122.820 -0.218 0.000 2.407 6 A HA 0.332 4.652 4.320 0.000 0.000 0.248 6 A C -0.302 177.216 177.584 -0.109 0.000 1.082 6 A CA -0.410 51.521 52.037 -0.177 0.000 0.785 6 A CB 0.393 19.064 19.000 -0.549 0.000 1.020 6 A HN 0.361 nan 8.150 nan 0.000 0.489 7 V N 4.190 124.119 119.914 0.026 0.000 2.398 7 V HA 0.277 4.397 4.120 0.000 0.000 0.282 7 V C -0.569 175.554 176.094 0.049 0.000 1.014 7 V CA 0.047 62.423 62.300 0.126 0.000 0.838 7 V CB 0.829 32.799 31.823 0.246 0.000 1.018 7 V HN 0.711 nan 8.190 nan 0.000 0.432 8 I N 4.204 124.704 120.570 -0.118 0.000 2.354 8 I HA 0.597 4.767 4.170 0.000 0.000 0.286 8 I C 0.788 176.521 176.117 -0.640 0.000 1.007 8 I CA -0.218 60.914 61.300 -0.281 0.000 1.167 8 I CB 1.681 39.466 38.000 -0.357 0.000 1.320 8 I HN 0.657 nan 8.210 nan 0.000 0.458 9 G N 5.498 113.858 108.800 -0.734 0.000 2.417 9 G HA2 0.476 4.436 3.960 0.000 0.000 0.320 9 G HA3 0.476 4.436 3.960 0.000 0.000 0.320 9 G C -1.104 173.455 174.900 -0.569 0.000 1.204 9 G CA -0.310 43.992 45.100 -1.329 0.000 0.923 9 G HN 0.341 nan 8.290 nan 0.000 0.466 10 Y N 0.880 120.904 120.300 -0.460 0.000 2.411 10 Y HA 0.276 4.826 4.550 0.000 0.000 0.333 10 Y C -0.141 175.646 175.900 -0.188 0.000 1.186 10 Y CA 0.377 58.349 58.100 -0.213 0.000 1.381 10 Y CB 1.158 39.540 38.460 -0.130 0.000 1.273 10 Y HN 0.537 nan 8.280 nan 0.000 0.546 11 Y N 5.575 125.821 120.300 -0.091 0.000 2.338 11 Y HA 0.374 4.924 4.550 0.000 0.000 0.328 11 Y C -1.759 173.982 175.900 -0.264 0.000 0.965 11 Y CA -1.632 56.428 58.100 -0.066 0.000 1.208 11 Y CB 0.370 38.889 38.460 0.097 0.000 1.132 11 Y HN 0.502 nan 8.280 nan 0.000 0.469 12 F N 8.515 127.857 119.950 -1.015 0.000 2.427 12 F HA 0.659 5.187 4.527 0.000 0.000 0.346 12 F C -1.521 173.793 175.800 -0.809 0.000 1.120 12 F CA -1.463 55.938 58.000 -0.998 0.000 1.033 12 F CB 0.831 39.073 39.000 -1.263 0.000 1.126 12 F HN 0.478 nan 8.300 nan 0.000 0.462 13 I N 8.738 128.492 120.570 -1.359 0.000 2.512 13 I HA 0.459 4.630 4.170 0.000 0.000 0.287 13 I C -2.688 172.892 176.117 -0.895 0.000 1.069 13 I CA -2.528 58.221 61.300 -0.920 0.000 1.056 13 I CB 2.047 39.929 38.000 -0.196 0.000 1.229 13 I HN 0.415 nan 8.210 nan 0.000 0.429 14 P HA 0.175 nan 4.420 nan 0.000 0.269 14 P C 0.536 177.797 177.300 -0.065 0.000 1.215 14 P CA -0.125 62.772 63.100 -0.339 0.000 0.780 14 P CB 0.646 32.251 31.700 -0.159 0.000 0.898 15 T N 0.572 115.169 114.554 0.070 0.000 2.699 15 T HA -0.214 4.136 4.350 0.000 0.000 0.268 15 T C 1.606 176.365 174.700 0.098 0.000 1.036 15 T CA 2.045 64.230 62.100 0.142 0.000 1.147 15 T CB -0.743 68.239 68.868 0.189 0.000 0.862 15 T HN 0.524 nan 8.240 nan 0.000 0.446 16 N N 0.701 119.442 118.700 0.067 0.000 2.244 16 N HA -0.072 4.668 4.740 0.000 0.000 0.183 16 N C 1.938 177.486 175.510 0.063 0.000 1.016 16 N CA 1.072 54.157 53.050 0.059 0.000 0.866 16 N CB -0.105 38.408 38.487 0.043 0.000 0.980 16 N HN 0.476 nan 8.380 nan 0.000 0.430 17 Q N -0.480 119.354 119.800 0.056 0.000 2.172 17 Q HA 0.028 4.368 4.340 0.000 0.000 0.200 17 Q C 1.918 178.029 176.000 0.185 0.000 0.964 17 Q CA 0.806 56.664 55.803 0.092 0.000 0.855 17 Q CB 0.126 28.898 28.738 0.056 0.000 0.918 17 Q HN 0.493 nan 8.270 nan 0.000 0.444 18 I N 1.182 121.851 120.570 0.164 0.000 2.252 18 I HA -0.265 3.905 4.170 0.000 0.000 0.245 18 I C 1.582 177.782 176.117 0.137 0.000 1.102 18 I CA 0.774 62.180 61.300 0.176 0.000 1.385 18 I CB -0.233 37.855 38.000 0.148 0.000 1.064 18 I HN 0.187 nan 8.210 nan 0.000 0.414 19 N N 0.980 119.740 118.700 0.099 0.000 2.289 19 N HA -0.125 4.615 4.740 0.000 0.000 0.184 19 N C 0.749 176.306 175.510 0.078 0.000 1.016 19 N CA 1.045 54.136 53.050 0.069 0.000 0.872 19 N CB -0.290 38.231 38.487 0.057 0.000 0.973 19 N HN 0.384 nan 8.380 nan 0.000 0.433 20 N N -0.253 118.505 118.700 0.097 0.000 2.401 20 N HA -0.025 4.715 4.740 0.000 0.000 0.264 20 N C -0.752 174.817 175.510 0.098 0.000 1.238 20 N CA -0.278 52.818 53.050 0.076 0.000 0.889 20 N CB 0.248 38.763 38.487 0.045 0.000 1.196 20 N HN 0.210 nan 8.380 nan 0.000 0.511 21 Y N 2.069 122.384 120.300 0.025 0.000 2.717 21 Y HA 0.020 4.570 4.550 0.000 0.000 0.330 21 Y C 0.553 176.468 175.900 0.024 0.000 1.217 21 Y CA 0.889 59.011 58.100 0.036 0.000 1.506 21 Y CB 0.480 38.968 38.460 0.047 0.000 1.268 21 Y HN -0.101 nan 8.280 nan 0.000 0.561 22 T N 4.944 119.141 114.554 -0.594 0.000 2.894 22 T HA 0.319 4.670 4.350 0.000 0.000 0.309 22 T C -0.391 173.963 174.700 -0.576 0.000 1.208 22 T CA -0.693 61.151 62.100 -0.427 0.000 1.016 22 T CB 1.237 69.993 68.868 -0.187 0.000 1.192 22 T HN 0.760 nan 8.240 nan 0.000 0.491 23 E N 1.516 121.512 120.200 -0.341 0.000 2.548 23 E HA 0.145 4.496 4.350 0.000 0.000 0.206 23 E C 0.519 177.034 176.600 -0.141 0.000 1.005 23 E CA 0.016 56.269 56.400 -0.245 0.000 0.951 23 E CB 0.637 30.257 29.700 -0.134 0.000 1.035 23 E HN 0.718 nan 8.360 nan 0.000 0.470 24 T N -2.066 112.413 114.554 -0.125 0.000 3.288 24 T HA 0.152 4.502 4.350 0.000 0.000 0.293 24 T C -0.166 174.493 174.700 -0.069 0.000 1.008 24 T CA -0.493 61.559 62.100 -0.079 0.000 0.929 24 T CB 0.341 69.174 68.868 -0.058 0.000 1.152 24 T HN -0.152 nan 8.240 nan 0.000 0.517 25 D N 1.584 121.935 120.400 -0.082 0.000 2.351 25 D HA 0.152 4.793 4.640 0.000 0.000 0.235 25 D C 1.145 177.411 176.300 -0.057 0.000 1.331 25 D CA -0.086 53.878 54.000 -0.059 0.000 0.959 25 D CB 1.542 42.310 40.800 -0.054 0.000 1.432 25 D HN 0.182 nan 8.370 nan 0.000 0.544 26 T N -0.966 113.564 114.554 -0.039 0.000 3.051 26 T HA -0.125 4.226 4.350 0.000 0.000 0.269 26 T C 1.691 176.383 174.700 -0.013 0.000 1.127 26 T CA 1.258 63.345 62.100 -0.021 0.000 1.107 26 T CB -0.078 68.787 68.868 -0.004 0.000 0.898 26 T HN 0.214 nan 8.240 nan 0.000 0.517 27 S N 0.330 116.019 115.700 -0.019 0.000 2.489 27 S HA 0.054 4.525 4.470 0.000 0.000 0.228 27 S C 1.763 176.355 174.600 -0.014 0.000 0.995 27 S CA 0.396 58.587 58.200 -0.015 0.000 0.934 27 S CB -0.430 62.761 63.200 -0.015 0.000 0.771 27 S HN 0.403 nan 8.310 nan 0.000 0.522 28 V N 0.421 120.322 119.914 -0.022 0.000 2.690 28 V HA 0.295 4.415 4.120 0.000 0.000 0.240 28 V C 0.488 176.572 176.094 -0.017 0.000 1.078 28 V CA 0.463 62.751 62.300 -0.020 0.000 1.102 28 V CB 0.397 32.201 31.823 -0.032 0.000 0.800 28 V HN 0.404 nan 8.190 nan 0.000 0.479 29 V N 1.788 121.679 119.914 -0.038 0.000 2.340 29 V HA 0.303 4.423 4.120 0.000 0.000 0.277 29 V C -1.924 174.177 176.094 0.012 0.000 1.017 29 V CA -0.932 61.357 62.300 -0.018 0.000 0.820 29 V CB 1.369 33.122 31.823 -0.117 0.000 1.028 29 V HN 0.296 nan 8.190 nan 0.000 0.436 30 P HA -0.076 nan 4.420 nan 0.000 0.218 30 P C 0.160 177.577 177.300 0.196 0.000 1.149 30 P CA 1.219 64.378 63.100 0.099 0.000 0.817 30 P CB 0.179 31.937 31.700 0.098 0.000 0.785 31 F N 0.790 120.779 119.950 0.065 0.000 2.809 31 F HA 0.393 4.920 4.527 0.000 0.000 0.369 31 F C -2.620 173.327 175.800 0.245 0.000 1.225 31 F CA -2.900 55.179 58.000 0.133 0.000 1.201 31 F CB 0.968 40.051 39.000 0.138 0.000 1.527 31 F HN -0.196 nan 8.300 nan 0.000 0.565 32 P HA 0.084 nan 4.420 nan 0.000 0.274 32 P C 0.923 178.269 177.300 0.077 0.000 1.246 32 P CA -0.135 63.036 63.100 0.119 0.000 0.795 32 P CB 1.907 33.546 31.700 -0.100 0.000 1.006 33 V N 0.832 120.897 119.914 0.252 0.000 2.720 33 V HA -0.209 3.911 4.120 0.000 0.000 0.256 33 V C 2.532 178.618 176.094 -0.013 0.000 1.082 33 V CA 2.491 64.816 62.300 0.042 0.000 1.101 33 V CB -1.749 30.056 31.823 -0.030 0.000 0.693 33 V HN 0.699 nan 8.190 nan 0.000 0.479 34 S N 0.066 115.764 115.700 -0.003 0.000 2.469 34 S HA -0.195 4.275 4.470 0.000 0.000 0.238 34 S C 1.549 176.089 174.600 -0.100 0.000 0.998 34 S CA 1.501 59.681 58.200 -0.034 0.000 0.957 34 S CB -0.851 62.333 63.200 -0.027 0.000 0.764 34 S HN 0.755 nan 8.310 nan 0.000 0.514 35 N N 0.762 119.321 118.700 -0.235 0.000 2.459 35 N HA 0.143 4.883 4.740 0.000 0.000 0.181 35 N C -0.253 175.192 175.510 -0.108 0.000 1.046 35 N CA 0.447 53.316 53.050 -0.301 0.000 0.904 35 N CB -0.067 37.911 38.487 -0.847 0.000 0.964 35 N HN 0.471 nan 8.380 nan 0.000 0.444 36 I N 2.089 122.639 120.570 -0.034 0.000 2.291 36 I HA 0.034 4.205 4.170 0.000 0.000 0.292 36 I C 0.813 176.955 176.117 0.043 0.000 1.064 36 I CA -0.441 60.909 61.300 0.084 0.000 1.269 36 I CB 0.729 38.816 38.000 0.144 0.000 1.418 36 I HN -0.005 nan 8.210 nan 0.000 0.485 37 T N 3.010 117.580 114.554 0.027 0.000 2.788 37 T HA 0.291 4.641 4.350 0.000 0.000 0.280 37 T C -1.831 172.825 174.700 -0.073 0.000 0.984 37 T CA -1.670 60.410 62.100 -0.034 0.000 0.972 37 T CB 1.054 69.902 68.868 -0.034 0.000 1.039 37 T HN 0.217 nan 8.240 nan 0.000 0.530 38 P HA -0.000 nan 4.420 nan 0.000 0.216 38 P C 1.621 178.865 177.300 -0.092 0.000 1.150 38 P CA 1.379 64.260 63.100 -0.365 0.000 0.837 38 P CB -0.321 30.994 31.700 -0.641 0.000 0.786 39 A N -0.000 122.785 122.820 -0.059 0.000 1.902 39 A HA -0.220 4.101 4.320 0.000 0.000 0.217 39 A C 2.076 179.681 177.584 0.036 0.000 1.181 39 A CA 1.725 53.760 52.037 -0.004 0.000 0.623 39 A CB -0.977 18.020 19.000 -0.005 0.000 0.818 39 A HN 0.145 nan 8.150 nan 0.000 0.443 40 K N -0.333 120.098 120.400 0.053 0.000 2.097 40 K HA 0.021 4.341 4.320 0.000 0.000 0.205 40 K C 2.254 178.929 176.600 0.124 0.000 1.050 40 K CA 0.953 57.302 56.287 0.103 0.000 0.938 40 K CB -0.289 32.295 32.500 0.140 0.000 0.718 40 K HN 0.428 nan 8.250 nan 0.000 0.442 41 A N 1.931 124.817 122.820 0.111 0.000 1.972 41 A HA -0.184 4.136 4.320 0.000 0.000 0.219 41 A C 1.795 179.449 177.584 0.117 0.000 1.169 41 A CA 1.455 53.572 52.037 0.133 0.000 0.635 41 A CB -0.235 18.872 19.000 0.179 0.000 0.810 41 A HN 0.191 nan 8.150 nan 0.000 0.446 42 K N -0.632 119.828 120.400 0.100 0.000 2.288 42 K HA -0.079 4.242 4.320 0.000 0.000 0.201 42 K C 1.975 178.629 176.600 0.089 0.000 1.048 42 K CA 1.170 57.509 56.287 0.087 0.000 0.956 42 K CB -0.082 32.460 32.500 0.070 0.000 0.746 42 K HN 0.599 nan 8.250 nan 0.000 0.461 43 Q N 0.245 120.105 119.800 0.100 0.000 2.378 43 Q HA 0.053 4.393 4.340 0.000 0.000 0.205 43 Q C 0.049 176.140 176.000 0.152 0.000 0.954 43 Q CA 0.417 56.288 55.803 0.114 0.000 0.901 43 Q CB 0.187 28.988 28.738 0.106 0.000 0.981 43 Q HN 0.201 nan 8.270 nan 0.000 0.483 44 L N -0.391 120.921 121.223 0.150 0.000 2.344 44 L HA 0.222 4.562 4.340 0.000 0.000 0.272 44 L C 1.205 178.137 176.870 0.105 0.000 1.035 44 L CA -0.249 54.684 54.840 0.155 0.000 0.807 44 L CB 1.573 43.727 42.059 0.159 0.000 1.237 44 L HN 0.036 nan 8.230 nan 0.000 0.442 45 T N -3.463 111.157 114.554 0.110 0.000 3.000 45 T HA 0.224 4.574 4.350 0.000 0.000 0.248 45 T C 0.270 174.912 174.700 -0.096 0.000 1.034 45 T CA 0.187 62.312 62.100 0.042 0.000 1.060 45 T CB 0.054 69.003 68.868 0.134 0.000 0.983 45 T HN 0.529 nan 8.240 nan 0.000 0.482 46 H N -0.567 118.493 119.070 -0.017 0.000 2.894 46 H HA 0.690 5.247 4.556 0.000 0.000 0.367 46 H C -1.371 173.919 175.328 -0.064 0.000 1.144 46 H CA -0.886 55.144 56.048 -0.029 0.000 1.180 46 H CB 1.674 31.391 29.762 -0.075 0.000 1.758 46 H HN 0.149 nan 8.280 nan 0.000 0.541 47 I N 2.174 122.803 120.570 0.097 0.000 2.436 47 I HA 0.245 4.416 4.170 0.000 0.000 0.289 47 I C -0.593 175.544 176.117 0.033 0.000 1.010 47 I CA -0.836 60.491 61.300 0.045 0.000 1.098 47 I CB 1.379 39.450 38.000 0.119 0.000 1.266 47 I HN 0.494 nan 8.210 nan 0.000 0.434 48 N N 6.516 125.129 118.700 -0.145 0.000 2.527 48 N HA 0.208 4.948 4.740 0.000 0.000 0.236 48 N C -0.614 174.888 175.510 -0.013 0.000 0.999 48 N CA -0.335 52.593 53.050 -0.203 0.000 0.935 48 N CB 0.673 38.701 38.487 -0.764 0.000 1.132 48 N HN 0.389 nan 8.380 nan 0.000 0.511 49 F N 2.435 122.422 119.950 0.063 0.000 2.578 49 F HA 0.141 4.669 4.527 0.000 0.000 0.376 49 F C 0.382 176.217 175.800 0.058 0.000 1.085 49 F CA -0.225 57.877 58.000 0.169 0.000 1.260 49 F CB 0.403 39.575 39.000 0.288 0.000 1.095 49 F HN 0.331 nan 8.300 nan 0.000 0.573 50 S N 5.513 120.653 115.700 -0.934 0.000 2.547 50 S HA 0.773 5.244 4.470 0.000 0.000 0.281 50 S C -1.276 172.922 174.600 -0.670 0.000 1.118 50 S CA -0.780 56.918 58.200 -0.837 0.000 0.947 50 S CB 1.469 63.893 63.200 -1.294 0.000 1.053 50 S HN 0.476 nan 8.310 nan 0.000 0.482 51 F N 0.803 120.814 119.950 0.102 0.000 2.588 51 F HA 0.696 5.224 4.527 0.000 0.000 0.314 51 F C -0.383 175.585 175.800 0.280 0.000 1.069 51 F CA -0.974 57.168 58.000 0.237 0.000 0.931 51 F CB 1.495 40.703 39.000 0.347 0.000 1.260 51 F HN 0.487 nan 8.300 nan 0.000 0.465 52 L N 1.073 122.533 121.223 0.395 0.000 2.440 52 L HA 0.567 4.908 4.340 0.000 0.000 0.262 52 L C -0.392 176.604 176.870 0.210 0.000 1.072 52 L CA -0.111 54.789 54.840 0.101 0.000 0.798 52 L CB 1.029 42.999 42.059 -0.148 0.000 1.307 52 L HN 0.599 nan 8.230 nan 0.000 0.475 53 D N -1.272 119.110 120.400 -0.030 0.000 2.781 53 D HA 0.544 5.184 4.640 0.000 0.000 0.295 53 D C -1.426 174.772 176.300 -0.169 0.000 1.143 53 D CA -0.339 53.559 54.000 -0.170 0.000 1.076 53 D CB 1.438 41.829 40.800 -0.682 0.000 1.444 53 D HN 0.237 nan 8.370 nan 0.000 0.567 54 I N 2.076 122.430 120.570 -0.359 0.000 2.406 54 I HA 0.307 4.478 4.170 0.000 0.000 0.290 54 I C -0.080 175.834 176.117 -0.339 0.000 0.999 54 I CA -0.932 60.109 61.300 -0.431 0.000 1.124 54 I CB 1.477 38.904 38.000 -0.955 0.000 1.289 54 I HN 0.329 nan 8.210 nan 0.000 0.441 55 N N 3.255 121.832 118.700 -0.204 0.000 2.405 55 N HA 0.120 4.860 4.740 0.000 0.000 0.269 55 N C 0.878 176.299 175.510 -0.150 0.000 1.249 55 N CA -0.488 52.472 53.050 -0.149 0.000 0.974 55 N CB 0.435 38.878 38.487 -0.074 0.000 1.204 55 N HN 0.540 nan 8.380 nan 0.000 0.565 56 S N -1.603 114.034 115.700 -0.106 0.000 2.474 56 S HA -0.142 4.328 4.470 0.000 0.000 0.235 56 S C 1.118 175.670 174.600 -0.080 0.000 0.997 56 S CA 0.815 58.958 58.200 -0.096 0.000 0.949 56 S CB -0.648 62.513 63.200 -0.066 0.000 0.766 56 S HN 0.684 nan 8.310 nan 0.000 0.517 57 N N 1.349 120.011 118.700 -0.062 0.000 2.461 57 N HA 0.180 4.920 4.740 0.000 0.000 0.188 57 N C 0.219 175.700 175.510 -0.049 0.000 1.134 57 N CA 0.063 53.088 53.050 -0.042 0.000 0.878 57 N CB -0.759 37.718 38.487 -0.018 0.000 0.972 57 N HN 0.523 nan 8.380 nan 0.000 0.456 58 L N -0.603 120.564 121.223 -0.093 0.000 3.608 58 L HA -0.259 4.082 4.340 0.000 0.000 0.422 58 L C -0.861 176.007 176.870 -0.003 0.000 1.260 58 L CA 0.606 55.373 54.840 -0.123 0.000 0.889 58 L CB -1.951 40.038 42.059 -0.117 0.000 1.821 58 L HN 0.302 nan 8.230 nan 0.000 0.884 59 E N -0.644 119.572 120.200 0.028 0.000 2.343 59 E HA 0.404 4.754 4.350 0.000 0.000 0.270 59 E C -0.398 176.280 176.600 0.130 0.000 0.895 59 E CA -0.820 55.664 56.400 0.139 0.000 0.767 59 E CB 2.702 32.443 29.700 0.067 0.000 1.248 59 E HN 0.282 nan 8.360 nan 0.000 0.440 60 C N 2.139 121.554 119.300 0.191 0.000 2.642 60 C HA 0.606 5.066 4.460 0.000 0.000 0.420 60 C C 0.083 175.096 174.990 0.038 0.000 1.349 60 C CA 0.268 59.368 59.018 0.137 0.000 1.821 60 C CB -1.567 26.238 27.740 0.110 0.000 2.637 60 C HN 0.664 nan 8.230 nan 0.000 0.605 61 A N 4.947 127.758 122.820 -0.015 0.000 2.601 61 A HA 0.683 5.004 4.320 0.000 0.000 0.291 61 A C -1.508 176.057 177.584 -0.030 0.000 1.075 61 A CA -0.688 51.353 52.037 0.007 0.000 0.671 61 A CB 0.184 19.217 19.000 0.055 0.000 1.277 61 A HN 0.921 nan 8.150 nan 0.000 0.417 62 W N 0.842 122.133 121.300 -0.015 0.000 2.215 62 W HA 0.429 5.090 4.660 0.000 0.000 0.342 62 W C 0.572 177.107 176.519 0.026 0.000 1.237 62 W CA 0.739 58.096 57.345 0.021 0.000 1.283 62 W CB 0.508 29.967 29.460 -0.002 0.000 1.131 62 W HN 0.729 nan 8.180 nan 0.000 0.606 63 D N 2.561 123.169 120.400 0.346 0.000 2.493 63 D HA -0.042 4.598 4.640 0.000 0.000 0.240 63 D C -1.308 175.126 176.300 0.224 0.000 1.142 63 D CA -1.179 52.964 54.000 0.237 0.000 0.872 63 D CB 1.240 42.255 40.800 0.357 0.000 1.173 63 D HN -0.001 nan 8.370 nan 0.000 0.467 64 P HA -0.060 nan 4.420 nan 0.000 0.221 64 P C 0.737 178.098 177.300 0.101 0.000 1.145 64 P CA 1.113 64.280 63.100 0.112 0.000 0.795 64 P CB 0.059 31.805 31.700 0.077 0.000 0.775 65 A N -1.189 121.704 122.820 0.122 0.000 2.206 65 A HA 0.029 4.350 4.320 0.000 0.000 0.211 65 A C 0.982 178.621 177.584 0.093 0.000 1.158 65 A CA 0.641 52.740 52.037 0.103 0.000 0.761 65 A CB -1.335 17.736 19.000 0.118 0.000 0.801 65 A HN 0.147 nan 8.150 nan 0.000 0.473 66 T N 1.792 116.412 114.554 0.110 0.000 2.901 66 T HA 0.089 4.439 4.350 0.000 0.000 0.301 66 T C 0.251 174.934 174.700 -0.028 0.000 1.012 66 T CA -0.403 61.732 62.100 0.058 0.000 1.135 66 T CB 0.381 69.291 68.868 0.070 0.000 0.936 66 T HN 0.415 nan 8.240 nan 0.000 0.539 67 N N 2.326 120.998 118.700 -0.047 0.000 2.411 67 N HA -0.010 4.730 4.740 0.000 0.000 0.259 67 N C 0.688 176.103 175.510 -0.158 0.000 1.103 67 N CA -0.113 52.897 53.050 -0.068 0.000 0.954 67 N CB 1.195 39.658 38.487 -0.039 0.000 1.085 67 N HN 0.639 nan 8.380 nan 0.000 0.485 68 D N 3.820 124.122 120.400 -0.163 0.000 2.117 68 D HA -0.101 4.540 4.640 0.000 0.000 0.197 68 D C 1.705 177.885 176.300 -0.199 0.000 0.987 68 D CA 1.698 55.559 54.000 -0.233 0.000 0.829 68 D CB 0.242 40.962 40.800 -0.134 0.000 0.961 68 D HN 0.670 nan 8.370 nan 0.000 0.460 69 A N 0.400 123.140 122.820 -0.133 0.000 1.902 69 A HA -0.162 4.158 4.320 0.000 0.000 0.217 69 A C 2.097 179.603 177.584 -0.130 0.000 1.181 69 A CA 1.220 53.187 52.037 -0.118 0.000 0.623 69 A CB -0.386 18.566 19.000 -0.080 0.000 0.818 69 A HN 0.058 nan 8.150 nan 0.000 0.443 70 K N 0.053 120.382 120.400 -0.118 0.000 2.097 70 K HA -0.062 4.258 4.320 0.000 0.000 0.206 70 K C 2.233 178.722 176.600 -0.186 0.000 1.049 70 K CA 1.311 57.535 56.287 -0.104 0.000 0.933 70 K CB -0.785 31.690 32.500 -0.040 0.000 0.717 70 K HN 0.466 nan 8.250 nan 0.000 0.442 71 A N 1.592 124.235 122.820 -0.294 0.000 1.877 71 A HA -0.168 4.152 4.320 0.000 0.000 0.216 71 A C 2.258 179.633 177.584 -0.348 0.000 1.186 71 A CA 1.371 53.121 52.037 -0.478 0.000 0.620 71 A CB -0.418 17.881 19.000 -1.169 0.000 0.822 71 A HN 0.252 nan 8.150 nan 0.000 0.443 72 R N -0.624 119.735 120.500 -0.235 0.000 2.091 72 R HA -0.183 4.157 4.340 0.000 0.000 0.238 72 R C 2.013 178.211 176.300 -0.171 0.000 1.136 72 R CA 1.718 57.740 56.100 -0.130 0.000 0.959 72 R CB -0.454 29.765 30.300 -0.136 0.000 0.856 72 R HN 0.740 nan 8.270 nan 0.000 0.437 73 D N -0.054 120.241 120.400 -0.175 0.000 2.117 73 D HA -0.125 4.515 4.640 0.000 0.000 0.197 73 D C 1.731 177.887 176.300 -0.240 0.000 0.987 73 D CA 0.970 54.870 54.000 -0.167 0.000 0.829 73 D CB 0.199 40.925 40.800 -0.123 0.000 0.961 73 D HN -0.058 nan 8.370 nan 0.000 0.460 74 V N -0.140 119.576 119.914 -0.330 0.000 2.343 74 V HA -0.203 3.917 4.120 0.000 0.000 0.247 74 V C 2.557 178.498 176.094 -0.255 0.000 1.051 74 V CA 1.260 63.313 62.300 -0.410 0.000 1.036 74 V CB -0.309 31.308 31.823 -0.342 0.000 0.654 74 V HN 0.193 nan 8.190 nan 0.000 0.451 75 V N 0.667 120.424 119.914 -0.262 0.000 2.343 75 V HA -0.242 3.878 4.120 0.000 0.000 0.247 75 V C 2.336 178.296 176.094 -0.223 0.000 1.051 75 V CA 2.093 64.220 62.300 -0.288 0.000 1.036 75 V CB -0.888 30.697 31.823 -0.397 0.000 0.654 75 V HN 0.573 nan 8.190 nan 0.000 0.451 76 N N 0.386 118.968 118.700 -0.196 0.000 2.149 76 N HA -0.165 4.575 4.740 0.000 0.000 0.188 76 N C 1.943 177.385 175.510 -0.113 0.000 1.019 76 N CA 1.365 54.325 53.050 -0.150 0.000 0.857 76 N CB -0.384 38.026 38.487 -0.129 0.000 0.997 76 N HN 0.491 nan 8.380 nan 0.000 0.426 77 R N 0.299 120.729 120.500 -0.117 0.000 2.096 77 R HA 0.034 4.375 4.340 0.000 0.000 0.235 77 R C 2.179 178.438 176.300 -0.068 0.000 1.127 77 R CA 0.721 56.775 56.100 -0.076 0.000 0.968 77 R CB -0.247 30.008 30.300 -0.075 0.000 0.861 77 R HN 0.222 nan 8.270 nan 0.000 0.440 78 L N -0.121 121.046 121.223 -0.093 0.000 2.044 78 L HA -0.115 4.226 4.340 0.000 0.000 0.205 78 L C 2.657 179.512 176.870 -0.024 0.000 1.075 78 L CA 1.588 56.394 54.840 -0.055 0.000 0.747 78 L CB -0.689 41.355 42.059 -0.026 0.000 0.903 78 L HN 0.344 nan 8.230 nan 0.000 0.435 79 T N -2.630 111.892 114.554 -0.054 0.000 2.915 79 T HA -0.074 4.276 4.350 0.000 0.000 0.269 79 T C 1.871 176.538 174.700 -0.056 0.000 1.071 79 T CA 0.800 62.872 62.100 -0.047 0.000 1.132 79 T CB -0.300 68.518 68.868 -0.083 0.000 0.878 79 T HN 0.278 nan 8.240 nan 0.000 0.479 80 A N 1.612 124.395 122.820 -0.062 0.000 2.070 80 A HA 0.177 4.497 4.320 0.000 0.000 0.220 80 A C 2.325 179.850 177.584 -0.099 0.000 1.159 80 A CA 1.029 53.022 52.037 -0.074 0.000 0.656 80 A CB -0.896 18.076 19.000 -0.047 0.000 0.800 80 A HN 0.597 nan 8.150 nan 0.000 0.453 81 L N -0.981 120.224 121.223 -0.030 0.000 2.265 81 L HA -0.165 4.175 4.340 0.000 0.000 0.215 81 L C 2.226 179.064 176.870 -0.053 0.000 1.117 81 L CA 1.249 56.108 54.840 0.033 0.000 0.782 81 L CB -0.398 41.720 42.059 0.099 0.000 0.914 81 L HN 0.339 nan 8.230 nan 0.000 0.441 82 K N 0.389 120.746 120.400 -0.072 0.000 2.280 82 K HA -0.113 4.207 4.320 0.000 0.000 0.202 82 K C 2.199 178.720 176.600 -0.132 0.000 1.047 82 K CA 1.016 57.262 56.287 -0.068 0.000 0.942 82 K CB -0.211 32.260 32.500 -0.048 0.000 0.739 82 K HN 0.300 nan 8.250 nan 0.000 0.457 83 A N 1.131 123.789 122.820 -0.269 0.000 2.019 83 A HA -0.173 4.148 4.320 0.000 0.000 0.219 83 A C 1.336 178.723 177.584 -0.330 0.000 1.164 83 A CA 1.305 53.140 52.037 -0.337 0.000 0.644 83 A CB -0.440 18.282 19.000 -0.462 0.000 0.805 83 A HN 0.303 nan 8.150 nan 0.000 0.449 84 H N -1.849 117.225 119.070 0.006 0.000 2.575 84 H HA 0.148 4.704 4.556 0.000 0.000 0.267 84 H C -0.198 175.138 175.328 0.014 0.000 0.966 84 H CA 0.582 56.636 56.048 0.011 0.000 1.165 84 H CB 0.200 29.973 29.762 0.017 0.000 1.433 84 H HN 0.502 nan 8.280 nan 0.000 0.544 85 N N 0.978 119.718 118.700 0.066 0.000 2.629 85 N HA 0.063 4.803 4.740 0.000 0.000 0.277 85 N C -2.365 173.151 175.510 0.010 0.000 1.188 85 N CA -1.386 51.695 53.050 0.051 0.000 0.835 85 N CB 1.666 40.194 38.487 0.068 0.000 1.420 85 N HN -0.137 nan 8.380 nan 0.000 0.542 86 P HA 0.010 nan 4.420 nan 0.000 0.231 86 P C 0.286 177.572 177.300 -0.022 0.000 1.158 86 P CA 0.636 63.728 63.100 -0.014 0.000 0.763 86 P CB 0.454 32.148 31.700 -0.010 0.000 0.805 87 S N -0.775 114.914 115.700 -0.018 0.000 2.517 87 S HA 0.093 4.563 4.470 0.000 0.000 0.214 87 S C 0.766 175.320 174.600 -0.078 0.000 0.991 87 S CA -0.419 57.758 58.200 -0.037 0.000 0.906 87 S CB -0.381 62.809 63.200 -0.017 0.000 0.789 87 S HN 0.090 nan 8.310 nan 0.000 0.513 88 L N 3.309 124.499 121.223 -0.054 0.000 2.453 88 L HA 0.274 4.614 4.340 0.000 0.000 0.272 88 L C -0.008 176.811 176.870 -0.085 0.000 1.182 88 L CA 0.461 55.260 54.840 -0.069 0.000 0.858 88 L CB 0.266 42.323 42.059 -0.004 0.000 1.120 88 L HN 0.007 nan 8.230 nan 0.000 0.474 89 R N 5.637 126.052 120.500 -0.143 0.000 2.599 89 R HA 0.550 4.890 4.340 0.000 0.000 0.295 89 R C -1.161 175.181 176.300 0.070 0.000 0.963 89 R CA -0.959 55.111 56.100 -0.049 0.000 0.883 89 R CB 1.698 31.930 30.300 -0.114 0.000 1.171 89 R HN 0.487 nan 8.270 nan 0.000 0.450 90 I N 4.693 125.365 120.570 0.169 0.000 2.337 90 I HA 0.242 4.412 4.170 0.000 0.000 0.285 90 I C 0.214 176.573 176.117 0.403 0.000 1.041 90 I CA -0.333 61.130 61.300 0.272 0.000 1.199 90 I CB 0.745 38.919 38.000 0.290 0.000 1.370 90 I HN 0.503 nan 8.210 nan 0.000 0.470 91 M N 6.306 126.075 119.600 0.281 0.000 2.283 91 M HA 0.436 4.916 4.480 0.000 0.000 0.314 91 M C -0.275 176.066 176.300 0.069 0.000 1.153 91 M CA -0.413 54.996 55.300 0.181 0.000 1.084 91 M CB 1.066 33.704 32.600 0.063 0.000 1.468 91 M HN 0.369 nan 8.290 nan 0.000 0.474 92 F N -1.100 118.626 119.950 -0.372 0.000 2.532 92 F HA 0.723 5.250 4.527 0.000 0.000 0.321 92 F C -0.332 175.353 175.800 -0.192 0.000 1.089 92 F CA -1.102 56.561 58.000 -0.562 0.000 0.926 92 F CB 1.251 39.346 39.000 -1.510 0.000 1.168 92 F HN 0.468 nan 8.300 nan 0.000 0.459 93 S N 3.785 119.500 115.700 0.024 0.000 2.437 93 S HA 0.696 5.166 4.470 0.000 0.000 0.305 93 S C -0.738 174.080 174.600 0.364 0.000 1.109 93 S CA -0.650 57.653 58.200 0.170 0.000 1.099 93 S CB 0.323 63.780 63.200 0.428 0.000 1.004 93 S HN 0.611 nan 8.310 nan 0.000 0.475 94 I N 5.069 125.802 120.570 0.271 0.000 2.312 94 I HA 0.605 4.776 4.170 0.000 0.000 0.290 94 I C 1.014 177.345 176.117 0.356 0.000 1.008 94 I CA -0.082 61.419 61.300 0.334 0.000 1.226 94 I CB 0.884 39.048 38.000 0.272 0.000 1.371 94 I HN 0.964 nan 8.210 nan 0.000 0.468 95 G N 4.323 113.313 108.800 0.317 0.000 2.436 95 G HA2 0.322 4.282 3.960 0.000 0.000 0.205 95 G HA3 0.322 4.282 3.960 0.000 0.000 0.205 95 G C 0.005 174.499 174.900 -0.677 0.000 1.188 95 G CA 0.064 45.152 45.100 -0.021 0.000 1.267 95 G HN 1.455 nan 8.290 nan 0.000 0.536 96 G N -1.848 106.421 108.800 -0.885 0.000 2.707 96 G HA2 0.076 4.036 3.960 0.000 0.000 0.686 96 G HA3 0.076 4.036 3.960 0.000 0.000 0.686 96 G C 0.726 175.175 174.900 -0.753 0.000 1.315 96 G CA 0.494 44.783 45.100 -1.351 0.000 0.832 96 G HN 1.916 nan 8.290 nan 0.000 0.573 97 W N 0.450 121.307 121.300 -0.739 0.000 2.333 97 W HA -0.190 4.470 4.660 0.000 0.000 0.316 97 W C 2.092 178.359 176.519 -0.419 0.000 1.215 97 W CA 2.655 59.673 57.345 -0.544 0.000 1.278 97 W CB -0.376 28.802 29.460 -0.471 0.000 1.154 97 W HN 0.711 nan 8.180 nan 0.000 0.486 98 Y N 0.557 120.613 120.300 -0.407 0.000 2.114 98 Y HA -0.350 4.201 4.550 0.000 0.000 0.282 98 Y C 2.446 178.115 175.900 -0.385 0.000 1.165 98 Y CA 2.754 60.620 58.100 -0.390 0.000 1.148 98 Y CB -1.286 36.952 38.460 -0.371 0.000 0.972 98 Y HN -0.084 nan 8.280 nan 0.000 0.504 99 Y N -0.760 119.282 120.300 -0.431 0.000 2.243 99 Y HA -0.062 4.488 4.550 0.000 0.000 0.293 99 Y C 2.840 178.392 175.900 -0.581 0.000 1.124 99 Y CA 1.182 59.010 58.100 -0.452 0.000 1.159 99 Y CB -1.006 37.334 38.460 -0.200 0.000 1.008 99 Y HN 0.290 nan 8.280 nan 0.000 0.527 100 S N -0.126 115.200 115.700 -0.623 0.000 2.539 100 S HA 0.083 4.553 4.470 0.000 0.000 0.221 100 S C 0.350 174.544 174.600 -0.677 0.000 0.987 100 S CA -0.402 57.254 58.200 -0.907 0.000 0.929 100 S CB -1.184 61.226 63.200 -1.317 0.000 0.832 100 S HN 0.486 nan 8.310 nan 0.000 0.492 101 N N 1.522 119.680 118.700 -0.903 0.000 2.371 101 N HA 0.089 4.829 4.740 0.000 0.000 0.243 101 N C 0.264 175.315 175.510 -0.766 0.000 1.287 101 N CA 0.043 52.425 53.050 -1.113 0.000 0.911 101 N CB 0.173 37.253 38.487 -2.345 0.000 1.142 101 N HN -0.171 nan 8.380 nan 0.000 0.451 102 D N 0.144 120.119 120.400 -0.709 0.000 2.172 102 D HA -0.152 4.488 4.640 0.000 0.000 0.196 102 D C 0.981 176.867 176.300 -0.689 0.000 0.999 102 D CA 1.465 54.929 54.000 -0.894 0.000 0.856 102 D CB -0.115 40.423 40.800 -0.437 0.000 0.934 102 D HN 0.550 nan 8.370 nan 0.000 0.453 103 L N -0.322 120.618 121.223 -0.472 0.000 2.818 103 L HA 0.319 4.659 4.340 0.000 0.000 0.243 103 L C 1.258 177.938 176.870 -0.318 0.000 1.185 103 L CA -0.558 54.098 54.840 -0.307 0.000 0.988 103 L CB 0.494 42.436 42.059 -0.195 0.000 1.292 103 L HN -0.124 nan 8.230 nan 0.000 0.519 104 G N 0.045 108.590 108.800 -0.426 0.000 2.606 104 G HA2 0.259 4.220 3.960 0.000 0.000 0.252 104 G HA3 0.259 4.220 3.960 0.000 0.000 0.252 104 G C 1.221 175.932 174.900 -0.314 0.000 1.206 104 G CA 0.038 44.865 45.100 -0.456 0.000 0.861 104 G HN 0.029 nan 8.290 nan 0.000 0.561 105 V N -1.571 118.117 119.914 -0.377 0.000 2.720 105 V HA -0.033 4.087 4.120 0.000 0.000 0.256 105 V C 1.666 177.681 176.094 -0.132 0.000 1.082 105 V CA 2.155 64.321 62.300 -0.223 0.000 1.101 105 V CB -0.182 31.512 31.823 -0.216 0.000 0.693 105 V HN 0.421 nan 8.190 nan 0.000 0.479 106 S N -1.290 114.337 115.700 -0.121 0.000 2.730 106 S HA 0.222 4.692 4.470 0.000 0.000 0.244 106 S C 1.385 175.971 174.600 -0.023 0.000 1.022 106 S CA 0.052 58.212 58.200 -0.066 0.000 1.014 106 S CB -0.510 62.667 63.200 -0.038 0.000 0.963 106 S HN 0.802 nan 8.310 nan 0.000 0.540 107 H N 2.474 121.427 119.070 -0.195 0.000 2.353 107 H HA -0.163 4.393 4.556 0.000 0.000 0.298 107 H C 2.165 177.386 175.328 -0.178 0.000 1.103 107 H CA 1.866 57.765 56.048 -0.249 0.000 1.293 107 H CB -0.098 29.503 29.762 -0.268 0.000 1.372 107 H HN 0.470 nan 8.280 nan 0.000 0.501 108 A N 1.265 123.978 122.820 -0.178 0.000 1.948 108 A HA -0.233 4.087 4.320 0.000 0.000 0.220 108 A C 2.213 179.619 177.584 -0.296 0.000 1.177 108 A CA 1.760 53.666 52.037 -0.218 0.000 0.636 108 A CB -0.399 18.538 19.000 -0.105 0.000 0.815 108 A HN 0.565 nan 8.150 nan 0.000 0.449 109 N N -1.092 117.432 118.700 -0.293 0.000 2.244 109 N HA -0.136 4.604 4.740 0.000 0.000 0.183 109 N C 1.433 176.557 175.510 -0.643 0.000 1.016 109 N CA 1.564 54.372 53.050 -0.404 0.000 0.866 109 N CB -0.608 37.639 38.487 -0.401 0.000 0.980 109 N HN 0.655 nan 8.380 nan 0.000 0.430 110 Y N 1.104 120.928 120.300 -0.793 0.000 2.163 110 Y HA -0.058 4.492 4.550 0.000 0.000 0.288 110 Y C 2.536 177.833 175.900 -1.005 0.000 1.136 110 Y CA 0.545 57.946 58.100 -1.164 0.000 1.147 110 Y CB -0.820 36.458 38.460 -1.970 0.000 0.987 110 Y HN -0.196 nan 8.280 nan 0.000 0.509 111 V N 0.566 120.070 119.914 -0.684 0.000 2.287 111 V HA -0.343 3.777 4.120 0.000 0.000 0.248 111 V C 1.621 177.617 176.094 -0.163 0.000 1.053 111 V CA 2.434 64.581 62.300 -0.256 0.000 1.027 111 V CB -0.797 30.891 31.823 -0.226 0.000 0.646 111 V HN 0.495 nan 8.190 nan 0.000 0.447 112 N N 0.107 118.669 118.700 -0.229 0.000 2.270 112 N HA -0.039 4.702 4.740 0.000 0.000 0.181 112 N C 1.877 177.286 175.510 -0.168 0.000 1.016 112 N CA 0.989 53.944 53.050 -0.159 0.000 0.870 112 N CB -0.293 38.102 38.487 -0.153 0.000 0.979 112 N HN 0.472 nan 8.380 nan 0.000 0.431 113 A N 0.887 123.533 122.820 -0.291 0.000 1.972 113 A HA -0.090 4.230 4.320 0.000 0.000 0.219 113 A C 2.116 179.600 177.584 -0.167 0.000 1.169 113 A CA 1.402 53.251 52.037 -0.313 0.000 0.635 113 A CB -0.594 17.981 19.000 -0.707 0.000 0.810 113 A HN 0.254 nan 8.150 nan 0.000 0.446 114 V N -3.472 116.380 119.914 -0.103 0.000 3.649 114 V HA 0.154 4.274 4.120 0.000 0.000 0.275 114 V C 1.511 177.647 176.094 0.069 0.000 1.281 114 V CA 0.891 63.224 62.300 0.055 0.000 1.143 114 V CB -0.475 31.482 31.823 0.222 0.000 0.892 114 V HN 0.404 nan 8.190 nan 0.000 0.441 115 K N 1.836 122.252 120.400 0.027 0.000 2.026 115 K HA -0.019 4.301 4.320 0.000 0.000 0.208 115 K C 1.193 177.814 176.600 0.034 0.000 1.048 115 K CA 1.887 58.193 56.287 0.032 0.000 0.929 115 K CB -0.161 32.344 32.500 0.008 0.000 0.713 115 K HN 0.787 nan 8.250 nan 0.000 0.439 116 T N -3.457 111.114 114.554 0.028 0.000 2.907 116 T HA 0.266 4.616 4.350 0.000 0.000 0.290 116 T C -2.479 172.241 174.700 0.033 0.000 1.066 116 T CA -2.053 60.064 62.100 0.028 0.000 1.012 116 T CB 1.920 70.799 68.868 0.018 0.000 1.184 116 T HN -0.288 nan 8.240 nan 0.000 0.522 117 P HA -0.000 nan 4.420 nan 0.000 0.215 117 P C 1.619 178.937 177.300 0.029 0.000 1.153 117 P CA 1.613 64.730 63.100 0.029 0.000 0.853 117 P CB -0.256 31.457 31.700 0.021 0.000 0.788 118 A N 0.017 122.851 122.820 0.024 0.000 1.873 118 A HA -0.181 4.139 4.320 0.000 0.000 0.215 118 A C 2.401 180.003 177.584 0.031 0.000 1.186 118 A CA 2.341 54.391 52.037 0.022 0.000 0.616 118 A CB -1.636 17.373 19.000 0.015 0.000 0.823 118 A HN 0.328 nan 8.150 nan 0.000 0.442 119 S N -0.055 115.663 115.700 0.030 0.000 2.383 119 S HA -0.177 4.293 4.470 0.000 0.000 0.227 119 S C 2.016 176.667 174.600 0.084 0.000 1.026 119 S CA 1.180 59.402 58.200 0.037 0.000 0.981 119 S CB -0.490 62.713 63.200 0.005 0.000 0.818 119 S HN 0.594 nan 8.310 nan 0.000 0.472 120 R N 1.465 122.017 120.500 0.086 0.000 2.081 120 R HA 0.069 4.409 4.340 0.000 0.000 0.235 120 R C 2.780 179.151 176.300 0.118 0.000 1.131 120 R CA 1.293 57.474 56.100 0.136 0.000 0.960 120 R CB -0.804 29.557 30.300 0.102 0.000 0.856 120 R HN 0.587 nan 8.270 nan 0.000 0.436 121 A N 1.539 124.397 122.820 0.064 0.000 1.877 121 A HA -0.213 4.108 4.320 0.000 0.000 0.216 121 A C 2.083 179.684 177.584 0.028 0.000 1.186 121 A CA 1.524 53.580 52.037 0.033 0.000 0.620 121 A CB -0.380 18.632 19.000 0.020 0.000 0.822 121 A HN 0.233 nan 8.150 nan 0.000 0.443 122 K N -1.597 118.832 120.400 0.049 0.000 2.057 122 K HA -0.168 4.152 4.320 0.000 0.000 0.207 122 K C 1.814 178.455 176.600 0.068 0.000 1.049 122 K CA 1.717 58.031 56.287 0.046 0.000 0.931 122 K CB -0.329 32.200 32.500 0.048 0.000 0.714 122 K HN 0.402 nan 8.250 nan 0.000 0.440 123 F N 1.243 121.173 119.950 -0.032 0.000 2.113 123 F HA -0.022 4.505 4.527 0.000 0.000 0.297 123 F C 1.969 177.755 175.800 -0.022 0.000 1.103 123 F CA 1.285 59.259 58.000 -0.043 0.000 1.248 123 F CB -0.683 38.279 39.000 -0.063 0.000 0.999 123 F HN 0.074 nan 8.300 nan 0.000 0.475 124 A N 0.186 122.862 122.820 -0.241 0.000 1.902 124 A HA -0.237 4.083 4.320 0.000 0.000 0.217 124 A C 2.131 179.572 177.584 -0.239 0.000 1.181 124 A CA 1.857 53.698 52.037 -0.328 0.000 0.623 124 A CB -0.945 17.980 19.000 -0.126 0.000 0.818 124 A HN 0.603 nan 8.150 nan 0.000 0.443 125 Q N 0.130 119.851 119.800 -0.131 0.000 2.135 125 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 125 Q C 2.426 178.369 176.000 -0.095 0.000 0.981 125 Q CA 1.974 57.725 55.803 -0.087 0.000 0.856 125 Q CB -0.301 28.410 28.738 -0.044 0.000 0.902 125 Q HN 0.872 nan 8.270 nan 0.000 0.425 126 S N -0.543 115.087 115.700 -0.117 0.000 2.402 126 S HA -0.143 4.327 4.470 0.000 0.000 0.229 126 S C 2.111 176.654 174.600 -0.096 0.000 1.021 126 S CA 0.984 59.136 58.200 -0.080 0.000 0.974 126 S CB -0.610 62.570 63.200 -0.034 0.000 0.800 126 S HN 0.431 nan 8.310 nan 0.000 0.484 127 C N 1.241 120.406 119.300 -0.224 0.000 2.429 127 C HA 0.054 4.515 4.460 0.000 0.000 0.277 127 C C 2.788 177.812 174.990 0.057 0.000 1.262 127 C CA 0.666 59.635 59.018 -0.080 0.000 1.733 127 C CB -1.365 26.203 27.740 -0.286 0.000 2.010 127 C HN 0.543 nan 8.230 nan 0.000 0.483 128 V N 1.174 121.060 119.914 -0.047 0.000 2.427 128 V HA -0.199 3.922 4.120 0.000 0.000 0.248 128 V C 2.597 178.674 176.094 -0.028 0.000 1.051 128 V CA 2.133 64.405 62.300 -0.047 0.000 1.048 128 V CB -0.808 30.961 31.823 -0.090 0.000 0.666 128 V HN 0.543 nan 8.190 nan 0.000 0.456 129 R N 0.185 120.673 120.500 -0.019 0.000 2.073 129 R HA -0.144 4.197 4.340 0.000 0.000 0.234 129 R C 2.288 178.613 176.300 0.042 0.000 1.134 129 R CA 1.782 57.882 56.100 -0.001 0.000 0.952 129 R CB -0.235 30.067 30.300 0.004 0.000 0.850 129 R HN 0.317 nan 8.270 nan 0.000 0.433 130 I N 1.263 121.870 120.570 0.061 0.000 2.163 130 I HA -0.313 3.857 4.170 0.000 0.000 0.243 130 I C 2.552 178.724 176.117 0.092 0.000 1.085 130 I CA 1.513 62.870 61.300 0.096 0.000 1.347 130 I CB -1.004 36.919 38.000 -0.129 0.000 1.044 130 I HN 0.458 nan 8.210 nan 0.000 0.408 131 M N 0.339 119.980 119.600 0.069 0.000 2.080 131 M HA -0.258 4.223 4.480 0.000 0.000 0.260 131 M C 2.157 178.534 176.300 0.128 0.000 1.068 131 M CA 1.859 57.302 55.300 0.238 0.000 1.109 131 M CB -0.108 32.668 32.600 0.292 0.000 1.342 131 M HN 0.031 nan 8.290 nan 0.000 0.405 132 K N -0.006 120.405 120.400 0.018 0.000 2.103 132 K HA -0.121 4.199 4.320 0.000 0.000 0.204 132 K C 1.658 178.227 176.600 -0.051 0.000 1.052 132 K CA 1.343 57.612 56.287 -0.030 0.000 0.945 132 K CB -0.792 31.671 32.500 -0.062 0.000 0.722 132 K HN 0.420 nan 8.250 nan 0.000 0.443 133 D N -0.030 120.341 120.400 -0.049 0.000 2.117 133 D HA -0.161 4.480 4.640 0.000 0.000 0.197 133 D C 1.319 177.381 176.300 -0.396 0.000 0.987 133 D CA 1.276 55.152 54.000 -0.205 0.000 0.829 133 D CB 0.072 40.751 40.800 -0.202 0.000 0.961 133 D HN 0.204 nan 8.370 nan 0.000 0.460 134 Y N -1.188 119.023 120.300 -0.147 0.000 2.478 134 Y HA 0.325 4.875 4.550 0.000 0.000 0.261 134 Y C 1.766 177.375 175.900 -0.484 0.000 1.127 134 Y CA 0.463 58.378 58.100 -0.307 0.000 1.288 134 Y CB 0.851 39.121 38.460 -0.316 0.000 1.084 134 Y HN 0.087 nan 8.280 nan 0.000 0.530 135 G N -0.416 108.248 108.800 -0.226 0.000 2.130 135 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 135 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 135 G C -0.161 174.656 174.900 -0.138 0.000 0.999 135 G CA -0.546 44.447 45.100 -0.179 0.000 0.686 135 G HN 0.112 nan 8.290 nan 0.000 0.515 136 F N 0.501 120.517 119.950 0.111 0.000 2.378 136 F HA 0.474 5.001 4.527 0.000 0.000 0.319 136 F C 1.337 177.283 175.800 0.244 0.000 1.155 136 F CA -0.374 57.741 58.000 0.192 0.000 1.157 136 F CB 0.647 39.839 39.000 0.320 0.000 1.252 136 F HN -0.027 nan 8.300 nan 0.000 0.550 137 D N 0.022 120.728 120.400 0.509 0.000 2.398 137 D HA 0.306 4.947 4.640 0.000 0.000 0.210 137 D C 0.648 177.218 176.300 0.450 0.000 1.094 137 D CA 0.440 54.709 54.000 0.448 0.000 0.839 137 D CB 0.831 41.791 40.800 0.266 0.000 0.963 137 D HN 0.626 nan 8.370 nan 0.000 0.506 138 G N -0.411 108.611 108.800 0.370 0.000 2.322 138 G HA2 0.364 4.325 3.960 0.000 0.000 0.295 138 G HA3 0.364 4.325 3.960 0.000 0.000 0.295 138 G C -1.896 172.992 174.900 -0.021 0.000 1.369 138 G CA -0.580 44.645 45.100 0.208 0.000 0.821 138 G HN -0.069 nan 8.290 nan 0.000 0.536 139 V N 0.435 120.242 119.914 -0.179 0.000 2.588 139 V HA 0.626 4.746 4.120 0.000 0.000 0.304 139 V C -1.151 174.761 176.094 -0.304 0.000 1.042 139 V CA -0.528 61.457 62.300 -0.525 0.000 0.877 139 V CB 1.850 33.418 31.823 -0.426 0.000 0.996 139 V HN 0.867 nan 8.190 nan 0.000 0.425 140 D N 3.983 124.184 120.400 -0.332 0.000 2.425 140 D HA 0.468 5.108 4.640 0.000 0.000 0.240 140 D C -0.687 175.610 176.300 -0.004 0.000 1.080 140 D CA -0.399 53.544 54.000 -0.094 0.000 0.836 140 D CB 1.049 41.823 40.800 -0.043 0.000 1.125 140 D HN 0.259 nan 8.370 nan 0.000 0.525 141 I N 3.903 124.525 120.570 0.087 0.000 2.342 141 I HA 0.235 4.405 4.170 0.000 0.000 0.291 141 I C 0.262 176.538 176.117 0.264 0.000 1.010 141 I CA -0.196 61.234 61.300 0.216 0.000 1.308 141 I CB 0.816 38.985 38.000 0.282 0.000 1.400 141 I HN 0.580 nan 8.210 nan 0.000 0.488 142 N N 6.417 125.275 118.700 0.262 0.000 2.757 142 N HA 0.087 4.828 4.740 0.000 0.000 0.296 142 N C -1.019 174.498 175.510 0.012 0.000 1.874 142 N CA -0.532 52.613 53.050 0.158 0.000 0.885 142 N CB 0.562 39.183 38.487 0.223 0.000 1.242 142 N HN 0.528 nan 8.380 nan 0.000 0.488 143 W N 2.318 123.510 121.300 -0.180 0.000 2.335 143 W HA 0.311 4.971 4.660 0.000 0.000 0.306 143 W C -0.784 175.365 176.519 -0.617 0.000 1.216 143 W CA -0.804 56.281 57.345 -0.433 0.000 1.237 143 W CB 0.288 29.591 29.460 -0.260 0.000 1.243 143 W HN 0.248 nan 8.180 nan 0.000 0.493 144 E N 6.720 126.648 120.200 -0.454 0.000 2.546 144 E HA 0.218 4.569 4.350 0.000 0.000 0.227 144 E C -1.503 174.631 176.600 -0.778 0.000 1.009 144 E CA -0.277 55.291 56.400 -1.386 0.000 0.813 144 E CB 0.663 29.638 29.700 -1.208 0.000 1.269 144 E HN 0.279 nan 8.360 nan 0.000 0.432 145 Y N 0.199 120.413 120.300 -0.143 0.000 2.609 145 Y HA 0.297 4.848 4.550 0.000 0.000 0.336 145 Y C -2.446 173.012 175.900 -0.737 0.000 1.129 145 Y CA -2.686 55.169 58.100 -0.408 0.000 1.040 145 Y CB 1.430 39.800 38.460 -0.150 0.000 1.310 145 Y HN 0.195 nan 8.280 nan 0.000 0.460 146 P HA 0.104 nan 4.420 nan 0.000 0.271 146 P C -1.345 175.695 177.300 -0.433 0.000 1.216 146 P CA -0.192 62.064 63.100 -1.408 0.000 0.776 146 P CB 1.229 31.634 31.700 -2.158 0.000 0.881 147 Q N 1.786 121.484 119.800 -0.170 0.000 2.418 147 Q HA 0.620 4.961 4.340 0.000 0.000 0.276 147 Q C 1.103 177.088 176.000 -0.026 0.000 1.081 147 Q CA -0.994 54.785 55.803 -0.040 0.000 0.864 147 Q CB 0.770 29.527 28.738 0.033 0.000 1.384 147 Q HN 0.266 nan 8.270 nan 0.000 0.467 148 A N 1.317 124.136 122.820 -0.001 0.000 1.826 148 A HA -0.403 3.917 4.320 0.000 0.000 0.267 148 A C 2.203 179.795 177.584 0.013 0.000 2.510 148 A CA 3.777 55.817 52.037 0.005 0.000 0.865 148 A CB -1.967 17.034 19.000 0.000 0.000 0.830 148 A HN 1.177 nan 8.150 nan 0.000 0.508 149 A N -1.319 121.515 122.820 0.023 0.000 2.070 149 A HA -0.088 4.233 4.320 0.000 0.000 0.220 149 A C 1.772 179.384 177.584 0.046 0.000 1.159 149 A CA 1.843 53.901 52.037 0.035 0.000 0.656 149 A CB -0.524 18.500 19.000 0.040 0.000 0.800 149 A HN 0.762 nan 8.150 nan 0.000 0.453 150 E N -0.683 119.541 120.200 0.039 0.000 2.447 150 E HA 0.055 4.405 4.350 0.000 0.000 0.195 150 E C 1.593 178.212 176.600 0.031 0.000 1.028 150 E CA 0.364 56.801 56.400 0.062 0.000 0.876 150 E CB 0.091 29.843 29.700 0.086 0.000 0.885 150 E HN 0.375 nan 8.360 nan 0.000 0.500 151 V N 1.976 121.890 119.914 -0.000 0.000 2.343 151 V HA -0.268 3.853 4.120 0.000 0.000 0.247 151 V C 1.582 177.754 176.094 0.130 0.000 1.051 151 V CA 1.964 64.294 62.300 0.050 0.000 1.036 151 V CB -0.369 31.487 31.823 0.055 0.000 0.654 151 V HN 0.231 nan 8.190 nan 0.000 0.451 152 D N 0.730 121.184 120.400 0.090 0.000 2.144 152 D HA -0.109 4.531 4.640 0.000 0.000 0.199 152 D C 2.219 178.579 176.300 0.100 0.000 0.984 152 D CA 1.622 55.671 54.000 0.082 0.000 0.834 152 D CB -0.585 40.250 40.800 0.058 0.000 0.955 152 D HN 0.476 nan 8.370 nan 0.000 0.465 153 G N 0.113 108.987 108.800 0.124 0.000 2.418 153 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 153 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 153 G C 1.492 176.514 174.900 0.203 0.000 1.158 153 G CA 0.355 45.541 45.100 0.144 0.000 0.771 153 G HN 0.253 nan 8.290 nan 0.000 0.545 154 F N 1.488 121.472 119.950 0.056 0.000 2.095 154 F HA -0.039 4.489 4.527 0.000 0.000 0.298 154 F C 2.421 178.240 175.800 0.031 0.000 1.104 154 F CA 1.207 59.240 58.000 0.055 0.000 1.232 154 F CB -0.252 38.680 39.000 -0.114 0.000 0.987 154 F HN 0.112 nan 8.300 nan 0.000 0.475 155 I N 0.304 120.884 120.570 0.018 0.000 2.179 155 I HA -0.320 3.850 4.170 0.000 0.000 0.242 155 I C 2.689 178.754 176.117 -0.088 0.000 1.088 155 I CA 1.372 62.605 61.300 -0.112 0.000 1.357 155 I CB -0.916 37.081 38.000 -0.006 0.000 1.051 155 I HN 0.249 nan 8.210 nan 0.000 0.409 156 A N 0.497 123.312 122.820 -0.009 0.000 1.972 156 A HA -0.128 4.192 4.320 0.000 0.000 0.219 156 A C 2.505 180.092 177.584 0.005 0.000 1.169 156 A CA 1.723 53.763 52.037 0.004 0.000 0.635 156 A CB -0.746 18.273 19.000 0.033 0.000 0.810 156 A HN 0.441 nan 8.150 nan 0.000 0.446 157 A N -0.109 122.726 122.820 0.025 0.000 1.898 157 A HA -0.012 4.308 4.320 0.000 0.000 0.216 157 A C 2.143 179.724 177.584 -0.005 0.000 1.181 157 A CA 1.418 53.499 52.037 0.073 0.000 0.620 157 A CB -0.587 18.524 19.000 0.184 0.000 0.819 157 A HN 0.466 nan 8.150 nan 0.000 0.442 158 L N -0.857 120.286 121.223 -0.134 0.000 2.046 158 L HA -0.267 4.074 4.340 0.000 0.000 0.208 158 L C 2.880 179.689 176.870 -0.103 0.000 1.077 158 L CA 1.647 56.383 54.840 -0.173 0.000 0.747 158 L CB -0.653 41.207 42.059 -0.332 0.000 0.896 158 L HN 0.478 nan 8.230 nan 0.000 0.432 159 Q N -0.356 119.394 119.800 -0.084 0.000 2.124 159 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 159 Q C 2.117 178.096 176.000 -0.034 0.000 0.977 159 Q CA 1.751 57.523 55.803 -0.052 0.000 0.850 159 Q CB -0.066 28.651 28.738 -0.036 0.000 0.901 159 Q HN 0.368 nan 8.270 nan 0.000 0.429 160 E N 1.011 121.197 120.200 -0.024 0.000 2.072 160 E HA -0.135 4.215 4.350 0.000 0.000 0.191 160 E C 1.662 178.242 176.600 -0.034 0.000 0.985 160 E CA 0.951 57.342 56.400 -0.016 0.000 0.801 160 E CB -0.137 29.565 29.700 0.004 0.000 0.750 160 E HN 0.327 nan 8.360 nan 0.000 0.452 161 I N 0.359 120.900 120.570 -0.048 0.000 2.226 161 I HA -0.266 3.905 4.170 0.000 0.000 0.245 161 I C 2.537 178.623 176.117 -0.051 0.000 1.100 161 I CA 1.251 62.506 61.300 -0.074 0.000 1.374 161 I CB -0.291 37.651 38.000 -0.097 0.000 1.057 161 I HN 0.102 nan 8.210 nan 0.000 0.413 162 R N 1.122 121.596 120.500 -0.044 0.000 2.083 162 R HA -0.160 4.180 4.340 0.000 0.000 0.237 162 R C 2.140 178.432 176.300 -0.013 0.000 1.137 162 R CA 2.447 58.531 56.100 -0.027 0.000 0.951 162 R CB -1.273 29.006 30.300 -0.035 0.000 0.851 162 R HN 0.210 nan 8.270 nan 0.000 0.434 163 T N 1.431 115.975 114.554 -0.016 0.000 2.684 163 T HA -0.104 4.247 4.350 0.000 0.000 0.267 163 T C 1.729 176.428 174.700 -0.003 0.000 1.036 163 T CA 1.750 63.846 62.100 -0.008 0.000 1.148 163 T CB -0.222 68.640 68.868 -0.009 0.000 0.863 163 T HN 0.171 nan 8.240 nan 0.000 0.436 164 L N 0.232 121.446 121.223 -0.015 0.000 2.093 164 L HA -0.001 4.340 4.340 0.000 0.000 0.208 164 L C 2.481 179.349 176.870 -0.004 0.000 1.085 164 L CA 0.972 55.801 54.840 -0.018 0.000 0.755 164 L CB -0.589 41.444 42.059 -0.042 0.000 0.904 164 L HN 0.261 nan 8.230 nan 0.000 0.435 165 L N -0.351 120.874 121.223 0.004 0.000 2.056 165 L HA -0.179 4.161 4.340 0.000 0.000 0.207 165 L C 2.267 179.214 176.870 0.128 0.000 1.078 165 L CA 0.986 55.859 54.840 0.055 0.000 0.749 165 L CB -0.536 41.565 42.059 0.070 0.000 0.901 165 L HN 0.319 nan 8.230 nan 0.000 0.433 166 N N -0.316 118.429 118.700 0.075 0.000 2.188 166 N HA -0.213 4.527 4.740 0.000 0.000 0.184 166 N C 1.822 177.374 175.510 0.071 0.000 1.018 166 N CA 0.890 53.982 53.050 0.070 0.000 0.858 166 N CB -0.182 38.324 38.487 0.032 0.000 0.989 166 N HN 0.227 nan 8.380 nan 0.000 0.426 167 Q N 0.775 120.607 119.800 0.054 0.000 2.119 167 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 167 Q C 1.887 177.932 176.000 0.075 0.000 0.972 167 Q CA 1.399 57.230 55.803 0.047 0.000 0.847 167 Q CB -0.342 28.411 28.738 0.025 0.000 0.903 167 Q HN 0.216 nan 8.270 nan 0.000 0.433 168 Q N -0.696 119.163 119.800 0.098 0.000 2.124 168 Q HA -0.099 4.242 4.340 0.000 0.000 0.202 168 Q C 1.853 178.037 176.000 0.307 0.000 0.977 168 Q CA 2.222 58.111 55.803 0.143 0.000 0.850 168 Q CB -0.586 28.162 28.738 0.018 0.000 0.901 168 Q HN 0.465 nan 8.270 nan 0.000 0.429 169 T N 0.369 115.122 114.554 0.333 0.000 2.684 169 T HA -0.124 4.227 4.350 0.000 0.000 0.267 169 T C 1.680 176.423 174.700 0.072 0.000 1.036 169 T CA 1.518 63.716 62.100 0.164 0.000 1.148 169 T CB -0.234 68.666 68.868 0.053 0.000 0.863 169 T HN 0.271 nan 8.240 nan 0.000 0.436 170 I N 0.817 121.427 120.570 0.066 0.000 2.202 170 I HA -0.157 4.013 4.170 0.000 0.000 0.242 170 I C 2.734 178.876 176.117 0.043 0.000 1.091 170 I CA 1.083 62.405 61.300 0.036 0.000 1.368 170 I CB -0.680 37.336 38.000 0.028 0.000 1.058 170 I HN 0.228 nan 8.210 nan 0.000 0.410 171 T N 0.230 114.821 114.554 0.061 0.000 2.699 171 T HA -0.189 4.161 4.350 0.000 0.000 0.268 171 T C 1.235 175.971 174.700 0.061 0.000 1.036 171 T CA 1.603 63.735 62.100 0.054 0.000 1.147 171 T CB -0.260 68.641 68.868 0.054 0.000 0.862 171 T HN 0.289 nan 8.240 nan 0.000 0.446 172 D N 0.100 120.560 120.400 0.099 0.000 2.340 172 D HA 0.235 4.875 4.640 0.000 0.000 0.220 172 D C 1.396 177.720 176.300 0.040 0.000 1.039 172 D CA 0.415 54.472 54.000 0.095 0.000 0.866 172 D CB -0.320 40.600 40.800 0.201 0.000 0.913 172 D HN 0.461 nan 8.370 nan 0.000 0.523 173 G N 1.808 110.619 108.800 0.019 0.000 2.273 173 G HA2 -0.326 3.634 3.960 0.000 0.000 0.280 173 G HA3 -0.326 3.634 3.960 0.000 0.000 0.280 173 G C 0.780 175.655 174.900 -0.042 0.000 1.047 173 G CA -0.198 44.897 45.100 -0.009 0.000 0.869 173 G HN 0.190 nan 8.290 nan 0.000 0.502 174 R N -0.671 119.781 120.500 -0.080 0.000 2.568 174 R HA 0.171 4.511 4.340 0.000 0.000 0.288 174 R C 1.965 178.170 176.300 -0.158 0.000 1.077 174 R CA 0.116 56.112 56.100 -0.173 0.000 1.102 174 R CB 0.159 30.218 30.300 -0.403 0.000 1.278 174 R HN 0.585 nan 8.270 nan 0.000 0.560 175 Q N 0.133 119.879 119.800 -0.089 0.000 2.234 175 Q HA -0.080 4.260 4.340 0.000 0.000 0.206 175 Q C 1.935 177.894 176.000 -0.069 0.000 0.980 175 Q CA 1.971 57.732 55.803 -0.069 0.000 0.869 175 Q CB -0.094 28.620 28.738 -0.041 0.000 0.912 175 Q HN 0.326 nan 8.270 nan 0.000 0.436 176 A N -0.583 122.195 122.820 -0.070 0.000 2.066 176 A HA 0.048 4.368 4.320 0.000 0.000 0.218 176 A C 0.809 178.350 177.584 -0.071 0.000 1.157 176 A CA 0.631 52.633 52.037 -0.058 0.000 0.670 176 A CB 0.276 19.247 19.000 -0.049 0.000 0.804 176 A HN 0.285 nan 8.150 nan 0.000 0.453 177 L N 0.242 121.399 121.223 -0.110 0.000 2.448 177 L HA 0.389 4.729 4.340 0.000 0.000 0.257 177 L C -2.935 173.810 176.870 -0.209 0.000 1.504 177 L CA -1.965 52.801 54.840 -0.123 0.000 0.852 177 L CB 1.508 43.498 42.059 -0.115 0.000 1.051 177 L HN -0.125 nan 8.230 nan 0.000 0.518 178 P HA 0.093 nan 4.420 nan 0.000 0.269 178 P C -0.941 176.247 177.300 -0.187 0.000 1.209 178 P CA 0.199 63.168 63.100 -0.218 0.000 0.776 178 P CB 0.166 31.814 31.700 -0.087 0.000 0.876 179 Y N 0.507 120.828 120.300 0.035 0.000 2.597 179 Y HA 0.125 4.676 4.550 0.001 0.000 0.336 179 Y C 1.413 177.337 175.900 0.041 0.000 1.216 179 Y CA 0.835 58.966 58.100 0.051 0.000 1.463 179 Y CB 0.038 38.529 38.460 0.053 0.000 1.303 179 Y HN 0.333 nan 8.280 nan 0.000 0.576 180 Q N 1.483 121.414 119.800 0.217 0.000 2.416 180 Q HA 0.682 5.022 4.340 0.000 0.000 0.279 180 Q C -1.747 174.304 176.000 0.085 0.000 1.101 180 Q CA -1.395 54.486 55.803 0.131 0.000 0.830 180 Q CB 2.852 31.693 28.738 0.171 0.000 1.402 180 Q HN 0.539 nan 8.270 nan 0.000 0.445 181 L N 0.778 122.021 121.223 0.035 0.000 2.409 181 L HA 0.620 4.961 4.340 0.000 0.000 0.272 181 L C -1.080 175.789 176.870 -0.002 0.000 0.980 181 L CA 0.087 54.922 54.840 -0.008 0.000 0.826 181 L CB 2.085 44.125 42.059 -0.032 0.000 1.268 181 L HN 0.820 nan 8.230 nan 0.000 0.407 182 T N 2.670 117.227 114.554 0.004 0.000 2.838 182 T HA 0.832 5.182 4.350 0.000 0.000 0.292 182 T C -0.340 174.390 174.700 0.050 0.000 1.113 182 T CA -0.600 61.525 62.100 0.042 0.000 1.008 182 T CB 1.598 70.507 68.868 0.069 0.000 1.259 182 T HN 0.845 nan 8.240 nan 0.000 0.520 183 I N -2.014 118.613 120.570 0.094 0.000 2.969 183 I HA 0.890 5.061 4.170 0.000 0.000 0.307 183 I C -0.869 175.354 176.117 0.178 0.000 1.149 183 I CA -1.875 59.512 61.300 0.146 0.000 1.008 183 I CB 1.897 40.003 38.000 0.177 0.000 1.232 183 I HN 0.938 nan 8.210 nan 0.000 0.435 184 A N 2.650 125.598 122.820 0.215 0.000 2.274 184 A HA 0.811 5.132 4.320 0.000 0.000 0.309 184 A C 0.087 177.801 177.584 0.216 0.000 1.226 184 A CA -0.132 52.039 52.037 0.223 0.000 0.853 184 A CB 0.458 19.599 19.000 0.234 0.000 1.146 184 A HN 1.100 nan 8.150 nan 0.000 0.518 185 G N 0.628 109.563 108.800 0.226 0.000 2.454 185 G HA2 0.641 4.602 3.960 0.000 0.000 0.329 185 G HA3 0.641 4.602 3.960 0.000 0.000 0.329 185 G C 0.193 175.290 174.900 0.329 0.000 1.177 185 G CA -0.087 45.208 45.100 0.326 0.000 0.951 185 G HN 1.423 nan 8.290 nan 0.000 0.485 186 A N -0.470 122.579 122.820 0.380 0.000 2.565 186 A HA 0.483 4.803 4.320 0.000 0.000 0.237 186 A C 1.356 178.994 177.584 0.090 0.000 1.053 186 A CA 0.697 52.771 52.037 0.061 0.000 0.755 186 A CB 0.333 19.177 19.000 -0.261 0.000 0.980 186 A HN 1.523 nan 8.150 nan 0.000 0.506 187 G N 1.300 110.109 108.800 0.014 0.000 3.453 187 G HA2 0.481 4.442 3.960 0.000 0.000 0.263 187 G HA3 0.481 4.442 3.960 0.000 0.000 0.263 187 G C 0.391 175.295 174.900 0.007 0.000 1.060 187 G CA 0.587 45.680 45.100 -0.012 0.000 0.793 187 G HN 1.278 nan 8.290 nan 0.000 0.532 188 G N -1.477 107.332 108.800 0.014 0.000 2.620 188 G HA2 0.539 4.499 3.960 0.000 0.000 0.301 188 G HA3 0.539 4.499 3.960 0.000 0.000 0.301 188 G C 0.700 175.547 174.900 -0.089 0.000 1.347 188 G CA 0.300 45.405 45.100 0.009 0.000 0.971 188 G HN 0.310 nan 8.290 nan 0.000 0.488 189 A N 0.887 123.596 122.820 -0.186 0.000 1.978 189 A HA 0.075 4.396 4.320 0.000 0.000 0.220 189 A C 1.876 179.181 177.584 -0.466 0.000 1.170 189 A CA 1.533 53.321 52.037 -0.416 0.000 0.636 189 A CB -0.512 18.186 19.000 -0.503 0.000 0.810 189 A HN 0.586 nan 8.150 nan 0.000 0.448 190 F N -1.292 118.534 119.950 -0.208 0.000 2.075 190 F HA -0.088 4.439 4.527 0.001 0.000 0.297 190 F C 2.039 177.600 175.800 -0.399 0.000 1.113 190 F CA 1.477 59.287 58.000 -0.315 0.000 1.218 190 F CB -0.890 37.870 39.000 -0.399 0.000 0.984 190 F HN 0.216 nan 8.300 nan 0.000 0.472 191 F N -0.660 119.212 119.950 -0.130 0.000 2.206 191 F HA -0.092 4.435 4.527 0.000 0.000 0.298 191 F C 2.207 177.669 175.800 -0.562 0.000 1.090 191 F CA 0.553 58.320 58.000 -0.389 0.000 1.323 191 F CB -1.027 37.521 39.000 -0.753 0.000 1.028 191 F HN -0.102 nan 8.300 nan 0.000 0.492 192 L N 0.431 121.424 121.223 -0.383 0.000 2.079 192 L HA -0.202 4.138 4.340 0.000 0.000 0.210 192 L C 2.575 179.037 176.870 -0.681 0.000 1.081 192 L CA 2.032 56.486 54.840 -0.643 0.000 0.752 192 L CB -1.184 40.604 42.059 -0.452 0.000 0.896 192 L HN 0.204 nan 8.230 nan 0.000 0.433 193 S N -1.010 114.396 115.700 -0.489 0.000 2.465 193 S HA -0.238 4.232 4.470 0.000 0.000 0.241 193 S C 2.054 176.481 174.600 -0.288 0.000 1.000 193 S CA 1.004 58.962 58.200 -0.404 0.000 0.964 193 S CB -0.674 62.316 63.200 -0.351 0.000 0.763 193 S HN 0.571 nan 8.310 nan 0.000 0.512 194 R N 0.235 120.566 120.500 -0.281 0.000 2.096 194 R HA -0.068 4.272 4.340 0.000 0.000 0.235 194 R C 1.587 177.850 176.300 -0.062 0.000 1.127 194 R CA 1.825 57.850 56.100 -0.125 0.000 0.968 194 R CB -0.328 29.967 30.300 -0.010 0.000 0.861 194 R HN 0.910 nan 8.270 nan 0.000 0.440 195 Y N -5.175 115.082 120.300 -0.071 0.000 2.672 195 Y HA 0.229 4.779 4.550 0.000 0.000 0.252 195 Y C 1.245 177.134 175.900 -0.018 0.000 1.132 195 Y CA -1.315 56.751 58.100 -0.056 0.000 1.228 195 Y CB -0.736 37.674 38.460 -0.084 0.000 1.310 195 Y HN -0.119 nan 8.280 nan 0.000 0.549 196 Y N 2.737 122.819 120.300 -0.363 0.000 2.193 196 Y HA -0.287 4.263 4.550 0.000 0.000 0.285 196 Y C 2.638 178.460 175.900 -0.129 0.000 1.166 196 Y CA 2.323 60.247 58.100 -0.295 0.000 1.181 196 Y CB -0.444 37.770 38.460 -0.410 0.000 0.976 196 Y HN 0.361 nan 8.280 nan 0.000 0.520 197 S N -0.711 114.912 115.700 -0.128 0.000 2.419 197 S HA -0.178 4.292 4.470 0.000 0.000 0.235 197 S C 1.408 175.932 174.600 -0.125 0.000 1.019 197 S CA 1.461 59.553 58.200 -0.181 0.000 0.982 197 S CB -0.372 62.755 63.200 -0.120 0.000 0.789 197 S HN 0.544 nan 8.310 nan 0.000 0.490 198 K N 0.325 120.701 120.400 -0.041 0.000 2.593 198 K HA 0.438 4.758 4.320 0.000 0.000 0.208 198 K C 0.930 177.551 176.600 0.035 0.000 1.051 198 K CA -0.202 56.090 56.287 0.009 0.000 1.111 198 K CB 0.142 32.675 32.500 0.054 0.000 0.849 198 K HN 0.250 nan 8.250 nan 0.000 0.479 199 L N 0.641 121.853 121.223 -0.018 0.000 2.042 199 L HA -0.249 4.091 4.340 0.000 0.000 0.210 199 L C 2.362 179.255 176.870 0.037 0.000 1.076 199 L CA 1.535 56.398 54.840 0.039 0.000 0.749 199 L CB -0.321 41.691 42.059 -0.079 0.000 0.893 199 L HN 0.356 nan 8.230 nan 0.000 0.432 200 A N -0.757 122.063 122.820 -0.001 0.000 1.902 200 A HA -0.269 4.051 4.320 0.000 0.000 0.217 200 A C 2.120 179.712 177.584 0.014 0.000 1.181 200 A CA 1.639 53.684 52.037 0.013 0.000 0.623 200 A CB -0.424 18.580 19.000 0.008 0.000 0.818 200 A HN 0.522 nan 8.150 nan 0.000 0.443 201 Q N -0.806 119.002 119.800 0.013 0.000 2.172 201 Q HA -0.010 4.330 4.340 0.000 0.000 0.200 201 Q C 1.962 177.956 176.000 -0.010 0.000 0.964 201 Q CA 1.218 57.024 55.803 0.004 0.000 0.855 201 Q CB -0.226 28.518 28.738 0.011 0.000 0.918 201 Q HN 0.740 nan 8.270 nan 0.000 0.444 202 I N -0.235 120.342 120.570 0.011 0.000 2.315 202 I HA -0.213 3.957 4.170 0.000 0.000 0.248 202 I C 1.910 178.010 176.117 -0.027 0.000 1.117 202 I CA 0.792 62.080 61.300 -0.019 0.000 1.404 202 I CB 0.074 38.111 38.000 0.062 0.000 1.071 202 I HN 0.018 nan 8.210 nan 0.000 0.419 203 V N 0.548 120.474 119.914 0.019 0.000 2.951 203 V HA -0.043 4.077 4.120 0.000 0.000 0.255 203 V C 2.557 178.645 176.094 -0.010 0.000 1.088 203 V CA 1.191 63.505 62.300 0.024 0.000 1.109 203 V CB -0.427 31.439 31.823 0.071 0.000 0.724 203 V HN 0.417 nan 8.190 nan 0.000 0.471 204 A N 1.272 124.082 122.820 -0.016 0.000 1.917 204 A HA -0.147 4.173 4.320 0.000 0.000 0.219 204 A C 0.428 177.988 177.584 -0.041 0.000 1.182 204 A CA 2.175 54.197 52.037 -0.025 0.000 0.633 204 A CB -1.771 17.217 19.000 -0.019 0.000 0.819 204 A HN 0.574 nan 8.150 nan 0.000 0.448 205 P HA 0.146 nan 4.420 nan 0.000 0.241 205 P C -0.088 177.173 177.300 -0.066 0.000 1.191 205 P CA 0.463 63.526 63.100 -0.062 0.000 0.771 205 P CB -0.019 31.633 31.700 -0.081 0.000 0.929 206 L N -0.352 120.831 121.223 -0.067 0.000 2.343 206 L HA 0.278 4.619 4.340 0.000 0.000 0.275 206 L C 1.252 178.046 176.870 -0.126 0.000 1.056 206 L CA -0.578 54.219 54.840 -0.071 0.000 0.804 206 L CB 0.943 42.979 42.059 -0.038 0.000 1.203 206 L HN -0.226 nan 8.230 nan 0.000 0.440 207 D N 0.498 120.792 120.400 -0.177 0.000 2.162 207 D HA -0.023 4.617 4.640 0.000 0.000 0.203 207 D C -0.515 175.348 176.300 -0.729 0.000 0.967 207 D CA 1.784 55.524 54.000 -0.434 0.000 0.840 207 D CB 0.348 40.919 40.800 -0.382 0.000 0.972 207 D HN 0.313 nan 8.370 nan 0.000 0.482 208 Y N -0.945 119.338 120.300 -0.028 0.000 2.581 208 Y HA 0.403 4.953 4.550 0.000 0.000 0.337 208 Y C -0.697 175.196 175.900 -0.012 0.000 1.108 208 Y CA -0.964 57.116 58.100 -0.033 0.000 1.033 208 Y CB 1.900 40.310 38.460 -0.083 0.000 1.318 208 Y HN -0.295 nan 8.280 nan 0.000 0.459 209 I N 3.076 123.759 120.570 0.187 0.000 2.355 209 I HA 0.460 4.630 4.170 0.000 0.000 0.288 209 I C -1.237 174.945 176.117 0.109 0.000 0.999 209 I CA -0.573 60.810 61.300 0.137 0.000 1.163 209 I CB 0.500 38.584 38.000 0.139 0.000 1.316 209 I HN 0.564 nan 8.210 nan 0.000 0.454 210 N N 8.798 127.565 118.700 0.111 0.000 2.437 210 N HA 0.325 5.065 4.740 0.000 0.000 0.243 210 N C -0.780 174.782 175.510 0.086 0.000 1.041 210 N CA -0.207 52.897 53.050 0.090 0.000 0.940 210 N CB 1.372 39.934 38.487 0.125 0.000 1.133 210 N HN 0.572 nan 8.380 nan 0.000 0.506 211 L N 2.115 123.349 121.223 0.018 0.000 2.360 211 L HA 0.266 4.606 4.340 0.000 0.000 0.276 211 L C 1.161 177.977 176.870 -0.090 0.000 1.121 211 L CA -0.040 54.780 54.840 -0.032 0.000 0.845 211 L CB 0.460 42.448 42.059 -0.119 0.000 1.143 211 L HN 0.334 nan 8.230 nan 0.000 0.452 212 M N 3.265 122.762 119.600 -0.171 0.000 3.706 212 M HA 0.058 4.538 4.480 0.000 0.000 0.204 212 M C 0.335 176.186 176.300 -0.748 0.000 1.455 212 M CA -0.155 54.772 55.300 -0.621 0.000 1.659 212 M CB -0.570 31.787 32.600 -0.406 0.000 1.076 212 M HN 0.555 nan 8.290 nan 0.000 0.577 213 T N -0.089 114.179 114.554 -0.477 0.000 4.475 213 T HA 0.277 4.627 4.350 0.000 0.000 0.254 213 T C -0.532 174.144 174.700 -0.040 0.000 1.160 213 T CA -0.229 61.754 62.100 -0.195 0.000 1.091 213 T CB -1.117 67.719 68.868 -0.053 0.000 1.377 213 T HN 0.511 nan 8.240 nan 0.000 1.057 214 Y N -2.817 117.569 120.300 0.142 0.000 2.853 214 Y HA 0.545 5.095 4.550 0.000 0.000 0.326 214 Y C -0.317 175.708 175.900 0.207 0.000 1.384 214 Y CA -1.984 56.215 58.100 0.166 0.000 1.077 214 Y CB -0.132 38.442 38.460 0.190 0.000 1.395 214 Y HN 0.122 nan 8.280 nan 0.000 0.451 215 D N 0.045 120.787 120.400 0.571 0.000 2.911 215 D HA -0.163 4.477 4.640 0.000 0.000 0.227 215 D C 0.416 176.987 176.300 0.452 0.000 1.164 215 D CA 1.211 55.540 54.000 0.548 0.000 0.782 215 D CB -0.999 40.094 40.800 0.489 0.000 1.094 215 D HN 0.713 nan 8.370 nan 0.000 0.425 216 L N -1.588 119.814 121.223 0.298 0.000 2.591 216 L HA 0.340 4.681 4.340 0.000 0.000 0.228 216 L C 1.109 178.061 176.870 0.138 0.000 1.133 216 L CA 0.633 55.574 54.840 0.168 0.000 0.880 216 L CB -0.015 42.093 42.059 0.082 0.000 1.033 216 L HN 0.207 nan 8.230 nan 0.000 0.450 217 A N -0.678 122.249 122.820 0.179 0.000 2.587 217 A HA 0.844 5.165 4.320 0.000 0.000 0.293 217 A C -0.460 176.972 177.584 -0.254 0.000 1.087 217 A CA 0.053 52.117 52.037 0.046 0.000 0.692 217 A CB 1.729 20.820 19.000 0.150 0.000 1.291 217 A HN 0.085 nan 8.150 nan 0.000 0.407 218 G N -0.642 107.765 108.800 -0.655 0.000 2.328 218 G HA2 0.506 4.466 3.960 0.000 0.000 0.295 218 G HA3 0.506 4.466 3.960 0.000 0.000 0.295 218 G C -2.984 171.241 174.900 -1.124 0.000 1.413 218 G CA -0.223 44.041 45.100 -1.393 0.000 0.817 218 G HN 0.317 nan 8.290 nan 0.000 0.546 219 P HA -0.021 nan 4.420 nan 0.000 0.223 219 P C 1.315 178.648 177.300 0.055 0.000 1.144 219 P CA 1.518 64.398 63.100 -0.367 0.000 0.783 219 P CB -0.038 31.547 31.700 -0.193 0.000 0.771 220 W N -1.070 120.302 121.300 0.120 0.000 3.077 220 W HA 0.196 4.856 4.660 0.000 0.000 0.245 220 W C 0.070 176.680 176.519 0.152 0.000 1.316 220 W CA 0.006 57.421 57.345 0.116 0.000 1.537 220 W CB -0.706 28.783 29.460 0.048 0.000 1.131 220 W HN -0.198 nan 8.180 nan 0.000 0.695 221 E N 1.141 121.304 120.200 -0.062 0.000 2.207 221 E HA 0.165 4.516 4.350 0.000 0.000 0.270 221 E C 0.605 177.343 176.600 0.230 0.000 0.927 221 E CA -0.582 55.877 56.400 0.097 0.000 0.799 221 E CB 1.752 31.484 29.700 0.053 0.000 1.172 221 E HN 0.116 nan 8.360 nan 0.000 0.404 222 K N 0.026 120.517 120.400 0.152 0.000 2.296 222 K HA 0.080 4.400 4.320 0.000 0.000 0.200 222 K C 0.419 177.087 176.600 0.112 0.000 1.048 222 K CA 0.499 56.846 56.287 0.101 0.000 0.966 222 K CB 0.367 32.864 32.500 -0.004 0.000 0.754 222 K HN 0.123 nan 8.250 nan 0.000 0.466 223 V N 2.563 122.523 119.914 0.077 0.000 2.417 223 V HA 0.074 4.194 4.120 0.000 0.000 0.291 223 V C 0.281 176.293 176.094 -0.136 0.000 1.024 223 V CA -1.084 61.205 62.300 -0.019 0.000 0.861 223 V CB 1.335 33.112 31.823 -0.076 0.000 0.985 223 V HN 0.268 nan 8.190 nan 0.000 0.436 224 T N 2.079 116.390 114.554 -0.406 0.000 2.932 224 T HA 0.382 4.733 4.350 0.000 0.000 0.312 224 T C -0.160 174.151 174.700 -0.649 0.000 1.071 224 T CA -0.105 61.378 62.100 -1.028 0.000 1.128 224 T CB 0.926 68.875 68.868 -1.532 0.000 0.984 224 T HN 0.750 nan 8.240 nan 0.000 0.549 225 N N -0.853 117.536 118.700 -0.518 0.000 3.227 225 N HA 0.165 4.906 4.740 0.000 0.000 0.241 225 N C -1.793 173.677 175.510 -0.066 0.000 1.480 225 N CA -0.725 52.217 53.050 -0.180 0.000 0.886 225 N CB 0.944 39.474 38.487 0.071 0.000 1.406 225 N HN 0.712 nan 8.380 nan 0.000 0.514 226 H N 1.217 120.396 119.070 0.183 0.000 2.683 226 H HA 0.102 4.658 4.556 0.001 0.000 0.339 226 H C 0.341 175.757 175.328 0.146 0.000 1.081 226 H CA 0.308 56.450 56.048 0.157 0.000 1.432 226 H CB 1.197 30.995 29.762 0.059 0.000 1.462 226 H HN 0.563 nan 8.280 nan 0.000 0.557 227 Q N 1.737 121.678 119.800 0.236 0.000 2.425 227 Q HA 0.248 4.588 4.340 0.000 0.000 0.204 227 Q C 0.316 176.437 176.000 0.203 0.000 0.933 227 Q CA 0.606 56.541 55.803 0.220 0.000 0.939 227 Q CB 0.781 29.663 28.738 0.241 0.000 1.044 227 Q HN 0.494 nan 8.270 nan 0.000 0.513 228 A N 0.529 123.452 122.820 0.171 0.000 3.106 228 A HA 0.670 4.990 4.320 0.000 0.000 0.227 228 A C -0.118 177.491 177.584 0.043 0.000 0.920 228 A CA -0.274 51.840 52.037 0.127 0.000 1.088 228 A CB 0.158 19.262 19.000 0.174 0.000 1.233 228 A HN 0.359 nan 8.150 nan 0.000 0.503 229 A N 0.100 122.942 122.820 0.037 0.000 2.511 229 A HA 0.417 4.737 4.320 0.000 0.000 0.242 229 A C 1.188 178.685 177.584 -0.145 0.000 1.069 229 A CA 0.154 52.149 52.037 -0.071 0.000 0.763 229 A CB 0.093 19.087 19.000 -0.010 0.000 1.001 229 A HN 1.339 nan 8.150 nan 0.000 0.498 230 L N 2.971 124.030 121.223 -0.274 0.000 2.023 230 L HA 0.228 4.568 4.340 0.000 0.000 0.205 230 L C 0.157 176.643 176.870 -0.639 0.000 1.073 230 L CA 1.798 56.317 54.840 -0.534 0.000 0.745 230 L CB -0.541 41.100 42.059 -0.696 0.000 0.900 230 L HN 0.606 nan 8.230 nan 0.000 0.435 231 F N -1.198 118.697 119.950 -0.091 0.000 2.618 231 F HA 0.653 5.180 4.527 0.000 0.000 0.332 231 F C 0.935 176.717 175.800 -0.030 0.000 1.061 231 F CA -0.930 57.049 58.000 -0.034 0.000 0.974 231 F CB 0.388 39.377 39.000 -0.018 0.000 1.310 231 F HN -0.101 nan 8.300 nan 0.000 0.491 232 G N -0.284 108.656 108.800 0.234 0.000 2.448 232 G HA2 0.408 4.368 3.960 0.000 0.000 0.285 232 G HA3 0.408 4.368 3.960 0.000 0.000 0.285 232 G C -1.683 173.252 174.900 0.060 0.000 1.176 232 G CA -0.207 44.961 45.100 0.113 0.000 0.852 232 G HN 0.494 nan 8.290 nan 0.000 0.530 233 D N 0.681 121.089 120.400 0.012 0.000 2.425 233 D HA 0.450 5.090 4.640 0.000 0.000 0.240 233 D C 1.092 177.340 176.300 -0.086 0.000 1.080 233 D CA -0.255 53.737 54.000 -0.013 0.000 0.836 233 D CB 1.614 42.441 40.800 0.045 0.000 1.125 233 D HN 0.300 nan 8.370 nan 0.000 0.525 234 A N 3.404 126.186 122.820 -0.063 0.000 2.125 234 A HA 0.016 4.336 4.320 0.000 0.000 0.219 234 A C 1.860 179.355 177.584 -0.149 0.000 1.156 234 A CA 1.665 53.650 52.037 -0.087 0.000 0.671 234 A CB -0.266 18.704 19.000 -0.049 0.000 0.794 234 A HN 0.596 nan 8.150 nan 0.000 0.459 235 A N -0.551 122.169 122.820 -0.165 0.000 2.123 235 A HA 0.438 4.758 4.320 0.000 0.000 0.214 235 A C 1.456 178.644 177.584 -0.660 0.000 1.152 235 A CA 0.871 52.775 52.037 -0.221 0.000 0.728 235 A CB -0.650 18.340 19.000 -0.017 0.000 0.814 235 A HN 0.653 nan 8.150 nan 0.000 0.464 236 G N 0.035 108.289 108.800 -0.910 0.000 2.557 236 G HA2 0.491 4.451 3.960 0.000 0.000 0.292 236 G HA3 0.491 4.451 3.960 0.000 0.000 0.292 236 G C -2.412 172.102 174.900 -0.644 0.000 1.237 236 G CA -1.290 42.955 45.100 -1.425 0.000 0.978 236 G HN 0.189 nan 8.290 nan 0.000 0.498 237 P HA 0.252 nan 4.420 nan 0.000 0.274 237 P C -0.195 176.915 177.300 -0.316 0.000 1.246 237 P CA 0.007 62.890 63.100 -0.363 0.000 0.795 237 P CB 1.151 32.644 31.700 -0.344 0.000 1.006 238 T N -1.893 112.418 114.554 -0.405 0.000 2.916 238 T HA 0.746 5.097 4.350 0.000 0.000 0.292 238 T C -0.739 173.647 174.700 -0.524 0.000 1.064 238 T CA -0.541 61.383 62.100 -0.292 0.000 1.011 238 T CB 0.961 69.739 68.868 -0.150 0.000 1.152 238 T HN 0.185 nan 8.240 nan 0.000 0.510 239 F N -0.322 119.531 119.950 -0.162 0.000 2.603 239 F HA 0.520 5.048 4.527 0.000 0.000 0.317 239 F C -0.378 175.542 175.800 0.200 0.000 1.066 239 F CA -1.487 56.531 58.000 0.029 0.000 0.941 239 F CB 1.407 40.413 39.000 0.009 0.000 1.291 239 F HN 0.743 nan 8.300 nan 0.000 0.472 240 Y N 2.301 122.846 120.300 0.408 0.000 2.610 240 Y HA 0.084 4.634 4.550 0.001 0.000 0.332 240 Y C 0.362 176.407 175.900 0.240 0.000 1.201 240 Y CA -0.094 58.185 58.100 0.299 0.000 1.465 240 Y CB 0.290 38.946 38.460 0.326 0.000 1.283 240 Y HN 0.458 nan 8.280 nan 0.000 0.563 241 N N 5.077 123.775 118.700 -0.004 0.000 2.521 241 N HA 0.165 4.906 4.740 0.000 0.000 0.236 241 N C 0.372 175.712 175.510 -0.283 0.000 1.067 241 N CA 0.538 53.492 53.050 -0.161 0.000 0.939 241 N CB 0.933 39.213 38.487 -0.345 0.000 1.201 241 N HN 0.888 nan 8.380 nan 0.000 0.511 242 A N 4.282 126.948 122.820 -0.257 0.000 2.070 242 A HA -0.084 4.237 4.320 0.000 0.000 0.220 242 A C 2.051 179.371 177.584 -0.439 0.000 1.159 242 A CA 0.806 52.735 52.037 -0.180 0.000 0.656 242 A CB -0.287 18.553 19.000 -0.266 0.000 0.800 242 A HN 0.742 nan 8.150 nan 0.000 0.453 243 L N -0.878 119.863 121.223 -0.802 0.000 2.265 243 L HA -0.192 4.148 4.340 0.000 0.000 0.215 243 L C 2.505 178.652 176.870 -1.204 0.000 1.117 243 L CA 1.120 55.216 54.840 -1.239 0.000 0.782 243 L CB -0.548 40.283 42.059 -2.046 0.000 0.914 243 L HN 0.408 nan 8.230 nan 0.000 0.441 244 R N 0.056 120.070 120.500 -0.810 0.000 2.249 244 R HA -0.122 4.219 4.340 0.000 0.000 0.230 244 R C 1.324 177.515 176.300 -0.182 0.000 1.121 244 R CA 0.726 56.651 56.100 -0.292 0.000 0.997 244 R CB -0.177 30.024 30.300 -0.165 0.000 0.867 244 R HN 0.378 nan 8.270 nan 0.000 0.465 245 E N 0.328 120.404 120.200 -0.206 0.000 2.481 245 E HA 0.164 4.514 4.350 0.000 0.000 0.198 245 E C 0.218 176.731 176.600 -0.145 0.000 1.027 245 E CA 0.001 56.338 56.400 -0.105 0.000 0.900 245 E CB 0.593 30.281 29.700 -0.019 0.000 0.993 245 E HN 0.234 nan 8.360 nan 0.000 0.482 246 A N 1.958 124.635 122.820 -0.239 0.000 2.445 246 A HA 0.066 4.386 4.320 0.000 0.000 0.242 246 A C 0.535 178.012 177.584 -0.178 0.000 1.075 246 A CA -0.310 51.602 52.037 -0.208 0.000 0.777 246 A CB 0.020 18.877 19.000 -0.239 0.000 1.013 246 A HN -0.026 nan 8.150 nan 0.000 0.493 247 N N 1.915 120.535 118.700 -0.133 0.000 2.671 247 N HA 0.178 4.919 4.740 0.000 0.000 0.274 247 N C 0.290 175.702 175.510 -0.165 0.000 1.188 247 N CA 0.192 53.176 53.050 -0.110 0.000 1.065 247 N CB -0.451 38.000 38.487 -0.060 0.000 1.415 247 N HN 0.608 nan 8.380 nan 0.000 0.511 248 L N 0.675 121.732 121.223 -0.277 0.000 2.470 248 L HA 0.309 4.649 4.340 0.000 0.000 0.219 248 L C 1.490 178.194 176.870 -0.277 0.000 1.071 248 L CA 0.353 54.893 54.840 -0.499 0.000 0.850 248 L CB 0.013 41.323 42.059 -1.248 0.000 1.040 248 L HN 0.574 nan 8.230 nan 0.000 0.475 249 G N -0.933 107.814 108.800 -0.089 0.000 2.137 249 G HA2 -0.225 3.736 3.960 0.000 0.000 0.237 249 G HA3 -0.225 3.736 3.960 0.000 0.000 0.237 249 G C -0.318 174.771 174.900 0.315 0.000 1.002 249 G CA -0.352 44.814 45.100 0.109 0.000 0.702 249 G HN 0.089 nan 8.290 nan 0.000 0.515 250 W N 1.186 122.526 121.300 0.067 0.000 2.359 250 W HA 0.735 5.396 4.660 0.001 0.000 0.344 250 W C 1.124 177.688 176.519 0.075 0.000 1.170 250 W CA -0.946 56.431 57.345 0.054 0.000 1.296 250 W CB 0.667 30.149 29.460 0.037 0.000 1.197 250 W HN 0.531 nan 8.180 nan 0.000 0.618 251 S N 0.212 116.099 115.700 0.313 0.000 2.634 251 S HA 0.038 4.509 4.470 0.000 0.000 0.261 251 S C 0.674 175.445 174.600 0.285 0.000 1.271 251 S CA -0.391 57.970 58.200 0.267 0.000 0.985 251 S CB 0.753 64.091 63.200 0.229 0.000 0.968 251 S HN 0.602 nan 8.310 nan 0.000 0.568 252 W N 1.151 122.528 121.300 0.129 0.000 2.335 252 W HA -0.101 4.560 4.660 0.000 0.000 0.311 252 W C 2.161 178.734 176.519 0.091 0.000 1.213 252 W CA 1.837 59.248 57.345 0.109 0.000 1.274 252 W CB -0.167 29.345 29.460 0.087 0.000 1.148 252 W HN 0.786 nan 8.180 nan 0.000 0.498 253 E N 0.338 120.809 120.200 0.451 0.000 2.110 253 E HA -0.225 4.125 4.350 0.000 0.000 0.193 253 E C 1.859 178.454 176.600 -0.008 0.000 0.988 253 E CA 1.822 58.378 56.400 0.260 0.000 0.804 253 E CB -0.570 29.287 29.700 0.261 0.000 0.745 253 E HN 0.580 nan 8.360 nan 0.000 0.458 254 E N 0.648 120.855 120.200 0.012 0.000 2.051 254 E HA -0.125 4.225 4.350 0.000 0.000 0.192 254 E C 2.390 178.949 176.600 -0.068 0.000 0.991 254 E CA 0.669 57.014 56.400 -0.091 0.000 0.799 254 E CB -0.130 29.514 29.700 -0.092 0.000 0.748 254 E HN 0.173 nan 8.360 nan 0.000 0.449 255 L N 0.670 121.925 121.223 0.053 0.000 2.046 255 L HA -0.191 4.150 4.340 0.000 0.000 0.208 255 L C 2.615 179.376 176.870 -0.182 0.000 1.077 255 L CA 1.303 56.185 54.840 0.071 0.000 0.747 255 L CB -0.621 41.488 42.059 0.083 0.000 0.896 255 L HN 0.172 nan 8.230 nan 0.000 0.432 256 T N -1.020 113.287 114.554 -0.412 0.000 2.746 256 T HA -0.225 4.126 4.350 0.000 0.000 0.267 256 T C 2.021 176.534 174.700 -0.311 0.000 1.039 256 T CA 1.307 63.112 62.100 -0.491 0.000 1.142 256 T CB -0.200 68.133 68.868 -0.891 0.000 0.866 256 T HN 0.260 nan 8.240 nan 0.000 0.444 257 R N 0.663 121.000 120.500 -0.271 0.000 2.115 257 R HA 0.073 4.413 4.340 0.000 0.000 0.226 257 R C 2.448 178.565 176.300 -0.306 0.000 1.100 257 R CA 1.147 57.105 56.100 -0.237 0.000 0.980 257 R CB -0.258 29.922 30.300 -0.199 0.000 0.875 257 R HN 0.369 nan 8.270 nan 0.000 0.445 258 A N 0.042 122.596 122.820 -0.443 0.000 1.930 258 A HA 0.039 4.359 4.320 0.000 0.000 0.215 258 A C 0.241 177.450 177.584 -0.625 0.000 1.176 258 A CA 0.557 52.198 52.037 -0.660 0.000 0.632 258 A CB 0.183 18.540 19.000 -1.071 0.000 0.819 258 A HN 0.252 nan 8.150 nan 0.000 0.445 259 F N 0.908 120.805 119.950 -0.088 0.000 2.449 259 F HA 0.343 4.871 4.527 0.001 0.000 0.329 259 F C -2.604 173.052 175.800 -0.241 0.000 1.245 259 F CA -3.838 54.061 58.000 -0.167 0.000 1.193 259 F CB 0.370 39.244 39.000 -0.210 0.000 1.425 259 F HN -0.026 nan 8.300 nan 0.000 0.544 260 P HA 0.062 nan 4.420 nan 0.000 0.266 260 P C -0.061 177.223 177.300 -0.026 0.000 1.195 260 P CA 0.318 63.343 63.100 -0.124 0.000 0.768 260 P CB 1.485 33.074 31.700 -0.185 0.000 0.838 261 S N 2.005 117.698 115.700 -0.012 0.000 2.566 261 S HA 0.523 4.993 4.470 0.000 0.000 0.273 261 S C -2.739 171.872 174.600 0.017 0.000 1.157 261 S CA -1.097 57.121 58.200 0.030 0.000 0.938 261 S CB 0.635 63.751 63.200 -0.140 0.000 1.087 261 S HN 0.280 nan 8.310 nan 0.000 0.474 262 P HA 0.550 nan 4.420 nan 0.000 0.274 262 P C -0.920 176.529 177.300 0.248 0.000 1.246 262 P CA -0.303 62.886 63.100 0.149 0.000 0.795 262 P CB 0.237 31.973 31.700 0.059 0.000 1.006 263 F N -2.459 117.541 119.950 0.083 0.000 2.675 263 F HA 0.612 5.139 4.527 0.000 0.000 0.324 263 F C -0.800 175.109 175.800 0.181 0.000 1.106 263 F CA -1.400 56.668 58.000 0.115 0.000 0.970 263 F CB 0.511 39.612 39.000 0.169 0.000 1.385 263 F HN 0.094 nan 8.300 nan 0.000 0.489 264 S N 2.031 117.719 115.700 -0.021 0.000 2.465 264 S HA 0.389 4.860 4.470 0.000 0.000 0.279 264 S C -0.537 173.938 174.600 -0.207 0.000 1.201 264 S CA -0.407 57.739 58.200 -0.090 0.000 1.053 264 S CB 0.679 63.918 63.200 0.064 0.000 0.953 264 S HN 0.634 nan 8.310 nan 0.000 0.488 265 L N 6.006 127.045 121.223 -0.306 0.000 2.454 265 L HA 0.300 4.641 4.340 0.000 0.000 0.284 265 L C 0.552 177.398 176.870 -0.039 0.000 1.139 265 L CA 0.587 55.261 54.840 -0.276 0.000 0.911 265 L CB -0.797 40.982 42.059 -0.468 0.000 1.262 265 L HN 0.811 nan 8.230 nan 0.000 0.453 266 T N -0.036 114.548 114.554 0.050 0.000 2.864 266 T HA 0.434 4.784 4.350 0.000 0.000 0.289 266 T C 1.066 175.767 174.700 0.001 0.000 1.082 266 T CA -0.482 61.636 62.100 0.030 0.000 1.009 266 T CB 1.027 69.926 68.868 0.052 0.000 1.234 266 T HN -0.028 nan 8.240 nan 0.000 0.526 267 V N 0.827 120.697 119.914 -0.074 0.000 2.307 267 V HA -0.096 4.025 4.120 0.000 0.000 0.245 267 V C 2.549 178.566 176.094 -0.129 0.000 1.045 267 V CA 2.512 64.746 62.300 -0.110 0.000 1.024 267 V CB -1.049 30.666 31.823 -0.179 0.000 0.651 267 V HN 1.111 nan 8.190 nan 0.000 0.449 268 D N 0.449 120.714 120.400 -0.226 0.000 2.149 268 D HA -0.186 4.454 4.640 0.000 0.000 0.198 268 D C 2.058 178.434 176.300 0.127 0.000 0.990 268 D CA 1.622 55.581 54.000 -0.068 0.000 0.839 268 D CB -0.143 40.688 40.800 0.051 0.000 0.948 268 D HN 0.380 nan 8.370 nan 0.000 0.460 269 A N 0.503 123.385 122.820 0.103 0.000 1.877 269 A HA 0.040 4.361 4.320 0.000 0.000 0.216 269 A C 2.444 179.909 177.584 -0.198 0.000 1.186 269 A CA 2.248 54.249 52.037 -0.058 0.000 0.620 269 A CB -1.236 17.876 19.000 0.187 0.000 0.822 269 A HN 0.362 nan 8.150 nan 0.000 0.443 270 A N -0.635 122.165 122.820 -0.034 0.000 1.902 270 A HA -0.014 4.306 4.320 0.000 0.000 0.217 270 A C 2.251 179.930 177.584 0.159 0.000 1.181 270 A CA 1.852 53.912 52.037 0.039 0.000 0.623 270 A CB -0.960 18.068 19.000 0.047 0.000 0.818 270 A HN 0.390 nan 8.150 nan 0.000 0.443 271 V N -0.002 119.985 119.914 0.121 0.000 2.295 271 V HA -0.251 3.870 4.120 0.000 0.000 0.246 271 V C 2.736 178.964 176.094 0.224 0.000 1.049 271 V CA 2.057 64.467 62.300 0.184 0.000 1.024 271 V CB -0.710 31.297 31.823 0.307 0.000 0.648 271 V HN 0.544 nan 8.190 nan 0.000 0.447 272 Q N -0.333 119.580 119.800 0.188 0.000 2.167 272 Q HA -0.209 4.132 4.340 0.000 0.000 0.202 272 Q C 2.231 178.316 176.000 0.140 0.000 0.970 272 Q CA 1.477 57.396 55.803 0.194 0.000 0.855 272 Q CB -0.391 28.521 28.738 0.289 0.000 0.911 272 Q HN 0.708 nan 8.270 nan 0.000 0.438 273 Q N -0.657 119.129 119.800 -0.024 0.000 2.124 273 Q HA -0.174 4.167 4.340 0.000 0.000 0.202 273 Q C 1.785 177.941 176.000 0.259 0.000 0.977 273 Q CA 1.270 57.086 55.803 0.021 0.000 0.850 273 Q CB -0.124 28.458 28.738 -0.261 0.000 0.901 273 Q HN 0.540 nan 8.270 nan 0.000 0.429 274 H N -0.082 119.100 119.070 0.186 0.000 2.363 274 H HA -0.027 4.529 4.556 0.000 0.000 0.301 274 H C 1.780 177.202 175.328 0.157 0.000 1.074 274 H CA 1.136 57.304 56.048 0.200 0.000 1.354 274 H CB 0.001 29.854 29.762 0.151 0.000 1.397 274 H HN 0.110 nan 8.280 nan 0.000 0.516 275 L N -0.215 121.167 121.223 0.265 0.000 2.275 275 L HA -0.130 4.210 4.340 0.000 0.000 0.215 275 L C 1.987 178.949 176.870 0.152 0.000 1.119 275 L CA 0.702 55.650 54.840 0.180 0.000 0.790 275 L CB -0.302 41.850 42.059 0.154 0.000 0.919 275 L HN 0.366 nan 8.230 nan 0.000 0.443 276 M N -1.257 118.458 119.600 0.191 0.000 2.296 276 M HA -0.083 4.397 4.480 0.000 0.000 0.265 276 M C 0.598 176.987 176.300 0.149 0.000 1.064 276 M CA 0.983 56.389 55.300 0.176 0.000 1.109 276 M CB -0.109 32.648 32.600 0.262 0.000 1.396 276 M HN 0.161 nan 8.290 nan 0.000 0.430 277 M N 1.097 120.776 119.600 0.132 0.000 2.211 277 M HA 0.149 4.630 4.480 0.000 0.000 0.356 277 M C 0.112 176.441 176.300 0.048 0.000 1.216 277 M CA -0.013 55.322 55.300 0.059 0.000 1.134 277 M CB 0.512 33.046 32.600 -0.110 0.000 1.564 277 M HN 0.083 nan 8.290 nan 0.000 0.463 278 E N 0.867 121.095 120.200 0.047 0.000 2.413 278 E HA 0.267 4.617 4.350 0.000 0.000 0.263 278 E C 0.950 177.567 176.600 0.029 0.000 1.015 278 E CA 0.976 57.397 56.400 0.036 0.000 0.916 278 E CB 0.425 30.146 29.700 0.036 0.000 0.947 278 E HN 0.904 nan 8.360 nan 0.000 0.440 279 G N 2.564 111.381 108.800 0.028 0.000 2.143 279 G HA2 -0.233 3.727 3.960 0.000 0.000 0.249 279 G HA3 -0.233 3.727 3.960 0.000 0.000 0.249 279 G C -0.157 174.762 174.900 0.032 0.000 0.981 279 G CA 0.150 45.264 45.100 0.024 0.000 0.665 279 G HN 0.463 nan 8.290 nan 0.000 0.528 280 V N 3.019 122.961 119.914 0.047 0.000 2.275 280 V HA 0.432 4.552 4.120 0.000 0.000 0.272 280 V C -1.392 174.745 176.094 0.072 0.000 1.028 280 V CA -1.355 60.987 62.300 0.071 0.000 0.810 280 V CB 1.529 33.414 31.823 0.103 0.000 1.043 280 V HN 0.299 nan 8.190 nan 0.000 0.453 281 P HA 0.165 nan 4.420 nan 0.000 0.276 281 P C 1.036 178.372 177.300 0.061 0.000 1.230 281 P CA -0.080 63.048 63.100 0.046 0.000 0.776 281 P CB 1.576 33.291 31.700 0.025 0.000 0.888 282 S N 2.914 118.649 115.700 0.058 0.000 2.383 282 S HA -0.211 4.259 4.470 0.000 0.000 0.229 282 S C 1.899 176.539 174.600 0.066 0.000 1.030 282 S CA 1.079 59.317 58.200 0.063 0.000 1.002 282 S CB -1.280 61.948 63.200 0.046 0.000 0.829 282 S HN 0.530 nan 8.310 nan 0.000 0.467 283 A N 1.544 124.397 122.820 0.055 0.000 2.125 283 A HA 0.022 4.342 4.320 0.000 0.000 0.219 283 A C 2.155 179.806 177.584 0.112 0.000 1.156 283 A CA 1.247 53.325 52.037 0.069 0.000 0.671 283 A CB -0.411 18.613 19.000 0.041 0.000 0.794 283 A HN 0.623 nan 8.150 nan 0.000 0.459 284 K N -0.813 119.642 120.400 0.090 0.000 2.361 284 K HA 0.271 4.591 4.320 0.000 0.000 0.194 284 K C -0.250 176.465 176.600 0.192 0.000 1.032 284 K CA -0.042 56.312 56.287 0.112 0.000 1.048 284 K CB 0.242 32.757 32.500 0.024 0.000 0.842 284 K HN 0.452 nan 8.250 nan 0.000 0.526 285 I N 2.250 122.900 120.570 0.132 0.000 2.471 285 I HA 0.035 4.205 4.170 0.000 0.000 0.286 285 I C -0.295 175.870 176.117 0.081 0.000 1.079 285 I CA -0.360 60.992 61.300 0.086 0.000 1.398 285 I CB 1.049 39.081 38.000 0.054 0.000 1.403 285 I HN -0.273 nan 8.210 nan 0.000 0.530 286 V N 7.621 127.563 119.914 0.047 0.000 2.495 286 V HA 0.317 4.437 4.120 0.000 0.000 0.298 286 V C 0.090 176.200 176.094 0.026 0.000 1.031 286 V CA -0.693 61.608 62.300 0.003 0.000 0.871 286 V CB 1.869 33.635 31.823 -0.095 0.000 0.988 286 V HN 0.695 nan 8.190 nan 0.000 0.432 287 M N 4.268 123.907 119.600 0.065 0.000 2.120 287 M HA 0.533 5.013 4.480 0.000 0.000 0.354 287 M C 0.484 176.853 176.300 0.116 0.000 1.287 287 M CA -0.120 55.233 55.300 0.088 0.000 1.103 287 M CB 0.598 33.280 32.600 0.137 0.000 1.623 287 M HN 0.800 nan 8.290 nan 0.000 0.471 288 G N 3.949 112.821 108.800 0.120 0.000 2.448 288 G HA2 0.561 4.521 3.960 0.000 0.000 0.285 288 G HA3 0.561 4.521 3.960 0.000 0.000 0.285 288 G C -0.893 174.224 174.900 0.361 0.000 1.176 288 G CA -0.551 44.707 45.100 0.262 0.000 0.852 288 G HN 0.825 nan 8.290 nan 0.000 0.530 289 V N -1.002 119.196 119.914 0.473 0.000 3.007 289 V HA 0.853 4.974 4.120 0.000 0.000 0.311 289 V C -2.745 173.633 176.094 0.474 0.000 1.120 289 V CA -2.694 59.879 62.300 0.456 0.000 0.980 289 V CB 2.549 34.491 31.823 0.197 0.000 1.033 289 V HN 0.652 nan 8.190 nan 0.000 0.429 290 P HA 0.454 nan 4.420 nan 0.000 0.294 290 P C -0.781 176.719 177.300 0.333 0.000 1.294 290 P CA -0.250 62.831 63.100 -0.032 0.000 0.827 290 P CB 1.298 32.610 31.700 -0.647 0.000 0.992 291 F N 2.361 122.358 119.950 0.078 0.000 2.668 291 F HA 0.239 4.766 4.527 0.000 0.000 0.297 291 F C 0.394 176.275 175.800 0.135 0.000 1.124 291 F CA -0.548 57.505 58.000 0.089 0.000 1.353 291 F CB -0.662 38.356 39.000 0.029 0.000 0.992 291 F HN 0.252 nan 8.300 nan 0.000 0.524 292 Y N -2.595 117.861 120.300 0.260 0.000 2.615 292 Y HA 0.863 5.413 4.550 0.001 0.000 0.341 292 Y C -0.139 175.870 175.900 0.181 0.000 1.089 292 Y CA -2.107 56.092 58.100 0.165 0.000 1.049 292 Y CB 0.917 39.449 38.460 0.121 0.000 1.296 292 Y HN -0.113 nan 8.280 nan 0.000 0.470 293 G N 1.067 109.977 108.800 0.183 0.000 2.568 293 G HA2 0.733 4.693 3.960 0.000 0.000 0.313 293 G HA3 0.733 4.693 3.960 0.000 0.000 0.313 293 G C -1.532 173.492 174.900 0.207 0.000 1.227 293 G CA -1.560 43.627 45.100 0.145 0.000 0.979 293 G HN 0.671 nan 8.290 nan 0.000 0.486 294 R N -0.485 120.113 120.500 0.164 0.000 2.599 294 R HA 0.667 5.007 4.340 0.000 0.000 0.295 294 R C -0.594 175.750 176.300 0.072 0.000 0.963 294 R CA -0.568 55.592 56.100 0.099 0.000 0.883 294 R CB 2.274 32.621 30.300 0.078 0.000 1.171 294 R HN 0.645 nan 8.270 nan 0.000 0.450 295 A N 2.920 125.735 122.820 -0.008 0.000 2.355 295 A HA 0.831 5.151 4.320 0.000 0.000 0.324 295 A C -1.264 176.426 177.584 0.176 0.000 1.117 295 A CA -0.508 51.644 52.037 0.193 0.000 0.785 295 A CB 0.813 19.932 19.000 0.198 0.000 1.254 295 A HN 0.534 nan 8.150 nan 0.000 0.453 296 F N 0.408 120.538 119.950 0.301 0.000 2.576 296 F HA 0.597 5.124 4.527 0.000 0.000 0.313 296 F C 0.424 176.206 175.800 -0.029 0.000 1.078 296 F CA -0.600 57.469 58.000 0.115 0.000 0.921 296 F CB 2.414 41.393 39.000 -0.035 0.000 1.232 296 F HN 0.716 nan 8.300 nan 0.000 0.459 297 K N -0.585 119.696 120.400 -0.197 0.000 2.306 297 K HA 0.829 5.149 4.320 0.000 0.000 0.236 297 K C 0.420 176.953 176.600 -0.112 0.000 1.013 297 K CA -0.741 55.315 56.287 -0.385 0.000 0.857 297 K CB 1.817 33.631 32.500 -1.143 0.000 1.214 297 K HN 0.916 nan 8.250 nan 0.000 0.449 298 G N -0.245 108.497 108.800 -0.097 0.000 2.176 298 G HA2 -0.240 3.720 3.960 0.000 0.000 0.252 298 G HA3 -0.240 3.720 3.960 0.000 0.000 0.252 298 G C 0.001 174.922 174.900 0.036 0.000 1.024 298 G CA 0.231 45.313 45.100 -0.030 0.000 0.755 298 G HN 0.957 nan 8.290 nan 0.000 0.507 299 V N -2.119 117.842 119.914 0.078 0.000 2.785 299 V HA 0.882 5.003 4.120 0.000 0.000 0.300 299 V C 0.585 176.730 176.094 0.086 0.000 1.062 299 V CA 0.012 62.356 62.300 0.074 0.000 1.029 299 V CB 1.762 33.636 31.823 0.085 0.000 1.024 299 V HN 0.511 nan 8.190 nan 0.000 0.477 300 S N 2.272 117.988 115.700 0.027 0.000 2.646 300 S HA 0.728 5.199 4.470 0.000 0.000 0.276 300 S C 0.497 175.117 174.600 0.032 0.000 1.222 300 S CA 0.058 58.279 58.200 0.034 0.000 1.014 300 S CB 1.410 64.602 63.200 -0.012 0.000 0.991 300 S HN 1.386 nan 8.310 nan 0.000 0.533 301 G N -0.532 108.309 108.800 0.069 0.000 2.563 301 G HA2 0.512 4.472 3.960 0.000 0.000 0.283 301 G HA3 0.512 4.472 3.960 0.000 0.000 0.283 301 G C 0.943 175.803 174.900 -0.067 0.000 1.309 301 G CA -0.041 45.077 45.100 0.029 0.000 1.022 301 G HN 1.350 nan 8.290 nan 0.000 0.501 302 G N -0.425 108.321 108.800 -0.090 0.000 2.424 302 G HA2 -0.265 3.695 3.960 0.000 0.000 0.207 302 G HA3 -0.265 3.695 3.960 0.000 0.000 0.207 302 G C 0.724 175.558 174.900 -0.110 0.000 1.061 302 G CA 0.705 45.760 45.100 -0.074 0.000 0.657 302 G HN 1.047 nan 8.290 nan 0.000 0.508 303 N N 0.990 119.575 118.700 -0.192 0.000 2.517 303 N HA 0.467 5.207 4.740 0.000 0.000 0.285 303 N C 1.143 176.487 175.510 -0.275 0.000 1.528 303 N CA 1.088 54.020 53.050 -0.197 0.000 0.892 303 N CB 0.071 38.435 38.487 -0.204 0.000 1.356 303 N HN 1.588 nan 8.380 nan 0.000 0.495 304 G N -0.069 108.496 108.800 -0.391 0.000 2.203 304 G HA2 -0.219 3.742 3.960 0.000 0.000 0.263 304 G HA3 -0.219 3.742 3.960 0.000 0.000 0.263 304 G C 0.994 175.586 174.900 -0.513 0.000 1.012 304 G CA 0.594 45.385 45.100 -0.515 0.000 0.749 304 G HN 1.205 nan 8.290 nan 0.000 0.512 305 G N -1.943 106.498 108.800 -0.598 0.000 2.195 305 G HA2 -0.250 3.711 3.960 0.000 0.000 0.246 305 G HA3 -0.250 3.711 3.960 0.000 0.000 0.246 305 G C 0.345 174.758 174.900 -0.812 0.000 0.984 305 G CA 0.915 45.824 45.100 -0.319 0.000 0.633 305 G HN 1.175 nan 8.290 nan 0.000 0.525 306 Q N -0.649 118.594 119.800 -0.928 0.000 2.327 306 Q HA 0.469 4.809 4.340 0.000 0.000 0.254 306 Q C 0.422 175.802 176.000 -1.033 0.000 0.952 306 Q CA -0.446 54.493 55.803 -1.441 0.000 0.884 306 Q CB 0.311 28.047 28.738 -1.671 0.000 1.224 306 Q HN 0.626 nan 8.270 nan 0.000 0.422 307 Y N -1.314 118.600 120.300 -0.644 0.000 3.389 307 Y HA -0.257 4.293 4.550 0.000 0.000 0.213 307 Y C -0.006 175.695 175.900 -0.332 0.000 1.272 307 Y CA 0.665 58.520 58.100 -0.410 0.000 1.444 307 Y CB -2.336 35.952 38.460 -0.286 0.000 1.445 307 Y HN 0.483 nan 8.280 nan 0.000 0.583 308 S N -0.166 115.359 115.700 -0.292 0.000 2.621 308 S HA 0.813 5.283 4.470 0.000 0.000 0.302 308 S C 0.407 174.937 174.600 -0.117 0.000 1.093 308 S CA -0.074 58.008 58.200 -0.197 0.000 1.017 308 S CB 1.271 64.333 63.200 -0.231 0.000 1.077 308 S HN 0.536 nan 8.310 nan 0.000 0.517 309 S N 1.598 117.255 115.700 -0.073 0.000 2.600 309 S HA 0.582 5.052 4.470 0.000 0.000 0.265 309 S C -0.324 174.272 174.600 -0.007 0.000 1.325 309 S CA -0.206 57.955 58.200 -0.065 0.000 1.002 309 S CB 0.127 63.273 63.200 -0.089 0.000 0.921 309 S HN 1.067 nan 8.310 nan 0.000 0.554 310 H N -2.466 116.584 119.070 -0.034 0.000 2.960 310 H HA 0.676 5.232 4.556 0.000 0.000 0.323 310 H C -0.729 174.601 175.328 0.003 0.000 1.326 310 H CA -0.547 55.499 56.048 -0.002 0.000 1.124 310 H CB 0.875 30.689 29.762 0.087 0.000 1.853 310 H HN 0.547 nan 8.280 nan 0.000 0.536 311 S N -0.293 115.434 115.700 0.045 0.000 2.592 311 S HA 0.267 4.737 4.470 0.000 0.000 0.243 311 S C -0.643 174.002 174.600 0.075 0.000 1.160 311 S CA -0.518 57.667 58.200 -0.025 0.000 1.145 311 S CB -0.721 62.441 63.200 -0.063 0.000 0.909 311 S HN 0.636 nan 8.310 nan 0.000 0.487 312 T N 4.762 119.539 114.554 0.372 0.000 2.743 312 T HA 0.457 4.807 4.350 0.000 0.000 0.293 312 T C -2.722 172.165 174.700 0.312 0.000 0.945 312 T CA -1.315 60.983 62.100 0.331 0.000 1.030 312 T CB 0.875 69.929 68.868 0.310 0.000 0.912 312 T HN 0.212 nan 8.240 nan 0.000 0.483 313 P HA 0.215 nan 4.420 nan 0.000 0.268 313 P C 0.883 178.341 177.300 0.264 0.000 1.205 313 P CA -0.143 63.091 63.100 0.223 0.000 0.771 313 P CB 0.487 32.296 31.700 0.182 0.000 0.858 314 G N 1.352 110.294 108.800 0.237 0.000 3.020 314 G HA2 -0.012 3.948 3.960 0.000 0.000 0.217 314 G HA3 -0.012 3.948 3.960 0.000 0.000 0.217 314 G C 0.318 175.375 174.900 0.262 0.000 1.144 314 G CA -0.077 45.197 45.100 0.290 0.000 0.760 314 G HN 0.602 nan 8.290 nan 0.000 0.548 315 E N 1.063 121.376 120.200 0.188 0.000 2.312 315 E HA 0.285 4.635 4.350 0.000 0.000 0.259 315 E C -1.381 175.305 176.600 0.143 0.000 1.122 315 E CA -0.303 56.182 56.400 0.142 0.000 0.922 315 E CB 1.189 30.948 29.700 0.098 0.000 1.109 315 E HN -0.095 nan 8.360 nan 0.000 0.442 316 D N 1.790 122.257 120.400 0.112 0.000 2.498 316 D HA 0.393 5.034 4.640 0.000 0.000 0.247 316 D C -1.773 174.588 176.300 0.101 0.000 1.070 316 D CA -1.083 52.985 54.000 0.113 0.000 0.842 316 D CB 1.494 42.351 40.800 0.094 0.000 1.361 316 D HN 0.393 nan 8.370 nan 0.000 0.484 317 P HA 0.155 nan 4.420 nan 0.000 0.276 317 P C -0.445 176.951 177.300 0.160 0.000 1.261 317 P CA -0.519 62.658 63.100 0.129 0.000 0.800 317 P CB 0.566 32.336 31.700 0.116 0.000 1.066 318 Y N 2.953 123.301 120.300 0.080 0.000 2.804 318 Y HA -0.001 4.550 4.550 0.001 0.000 0.338 318 Y C -0.998 174.959 175.900 0.096 0.000 1.252 318 Y CA -1.351 56.810 58.100 0.101 0.000 1.576 318 Y CB -0.012 38.513 38.460 0.108 0.000 1.223 318 Y HN 0.279 nan 8.280 nan 0.000 0.536 319 P HA -0.043 nan 4.420 nan 0.000 0.237 319 P C 0.017 177.111 177.300 -0.344 0.000 1.178 319 P CA 0.600 63.537 63.100 -0.271 0.000 0.766 319 P CB 0.432 32.031 31.700 -0.168 0.000 0.876 320 S N -0.438 114.847 115.700 -0.691 0.000 2.739 320 S HA 0.442 4.913 4.470 0.000 0.000 0.306 320 S C 0.920 175.406 174.600 -0.190 0.000 1.115 320 S CA -0.063 57.885 58.200 -0.421 0.000 0.985 320 S CB 1.154 64.102 63.200 -0.421 0.000 1.133 320 S HN 0.077 nan 8.310 nan 0.000 0.541 321 T N -0.994 113.458 114.554 -0.171 0.000 3.054 321 T HA 0.228 4.578 4.350 0.000 0.000 0.255 321 T C -0.053 174.259 174.700 -0.647 0.000 1.035 321 T CA -0.184 61.727 62.100 -0.314 0.000 0.941 321 T CB -0.303 68.467 68.868 -0.164 0.000 1.026 321 T HN 0.524 nan 8.240 nan 0.000 0.533 322 D N 1.568 121.776 120.400 -0.320 0.000 2.336 322 D HA 0.125 4.765 4.640 0.000 0.000 0.249 322 D C -1.284 174.887 176.300 -0.216 0.000 1.213 322 D CA -0.531 53.370 54.000 -0.166 0.000 0.870 322 D CB 0.097 40.978 40.800 0.134 0.000 1.076 322 D HN 0.280 nan 8.370 nan 0.000 0.483 323 Y N 4.849 125.165 120.300 0.027 0.000 2.593 323 Y HA 0.200 4.750 4.550 0.000 0.000 0.331 323 Y C 0.565 176.359 175.900 -0.176 0.000 0.986 323 Y CA -1.159 56.802 58.100 -0.232 0.000 1.262 323 Y CB 0.304 38.640 38.460 -0.206 0.000 1.098 323 Y HN 0.533 nan 8.280 nan 0.000 0.506 324 W N 1.935 123.288 121.300 0.088 0.000 3.290 324 W HA 0.286 4.946 4.660 0.000 0.000 0.287 324 W C -0.753 175.754 176.519 -0.020 0.000 1.288 324 W CA -0.439 56.920 57.345 0.024 0.000 1.725 324 W CB 0.143 29.623 29.460 0.034 0.000 1.103 324 W HN 0.348 nan 8.180 nan 0.000 0.670 325 L N 3.180 124.316 121.223 -0.144 0.000 2.334 325 L HA 0.286 4.626 4.340 0.000 0.000 0.286 325 L C 0.248 177.084 176.870 -0.055 0.000 1.108 325 L CA -0.711 54.107 54.840 -0.036 0.000 0.875 325 L CB 0.512 42.396 42.059 -0.292 0.000 1.246 325 L HN -0.206 nan 8.230 nan 0.000 0.439 326 V N 6.138 126.045 119.914 -0.012 0.000 2.584 326 V HA 0.221 4.341 4.120 0.000 0.000 0.303 326 V C 1.571 177.479 176.094 -0.310 0.000 1.035 326 V CA 1.180 63.396 62.300 -0.140 0.000 1.172 326 V CB 0.003 31.693 31.823 -0.221 0.000 0.896 326 V HN 1.077 nan 8.190 nan 0.000 0.486 327 G N 3.105 111.572 108.800 -0.554 0.000 2.205 327 G HA2 -0.299 3.661 3.960 0.000 0.000 0.261 327 G HA3 -0.299 3.661 3.960 0.000 0.000 0.261 327 G C 0.572 175.216 174.900 -0.427 0.000 0.980 327 G CA 0.081 44.627 45.100 -0.923 0.000 0.632 327 G HN 0.996 nan 8.290 nan 0.000 0.533 328 C N 2.198 121.318 119.300 -0.300 0.000 2.400 328 C HA 0.549 5.010 4.460 0.000 0.000 0.457 328 C C 1.853 176.710 174.990 -0.221 0.000 1.020 328 C CA 0.135 59.002 59.018 -0.252 0.000 1.258 328 C CB -1.495 26.085 27.740 -0.266 0.000 1.532 328 C HN 0.546 nan 8.230 nan 0.000 0.537 329 E N 0.797 120.893 120.200 -0.173 0.000 2.204 329 E HA -0.212 4.139 4.350 0.000 0.000 0.194 329 E C 1.973 178.474 176.600 -0.165 0.000 0.989 329 E CA 0.934 57.247 56.400 -0.144 0.000 0.824 329 E CB 0.110 29.758 29.700 -0.086 0.000 0.756 329 E HN 0.844 nan 8.360 nan 0.000 0.477 330 E N 0.469 120.572 120.200 -0.162 0.000 2.110 330 E HA -0.190 4.160 4.350 0.000 0.000 0.193 330 E C 1.933 178.401 176.600 -0.220 0.000 0.988 330 E CA 1.121 57.428 56.400 -0.154 0.000 0.804 330 E CB 0.010 29.632 29.700 -0.130 0.000 0.745 330 E HN 0.254 nan 8.360 nan 0.000 0.458 331 C N 0.146 119.276 119.300 -0.282 0.000 2.425 331 C HA -0.084 4.376 4.460 0.000 0.000 0.277 331 C C 2.637 177.275 174.990 -0.588 0.000 1.280 331 C CA 0.448 59.229 59.018 -0.395 0.000 1.744 331 C CB -0.765 26.715 27.740 -0.434 0.000 1.989 331 C HN 0.338 nan 8.230 nan 0.000 0.491 332 V N 0.862 120.440 119.914 -0.560 0.000 2.307 332 V HA -0.187 3.933 4.120 0.000 0.000 0.245 332 V C 2.594 178.401 176.094 -0.478 0.000 1.045 332 V CA 1.751 63.608 62.300 -0.738 0.000 1.024 332 V CB -0.672 30.936 31.823 -0.359 0.000 0.651 332 V HN 0.480 nan 8.190 nan 0.000 0.449 333 R N 0.318 120.653 120.500 -0.274 0.000 2.091 333 R HA -0.162 4.179 4.340 0.000 0.000 0.238 333 R C 1.658 177.863 176.300 -0.158 0.000 1.136 333 R CA 1.754 57.755 56.100 -0.165 0.000 0.959 333 R CB -0.378 29.856 30.300 -0.110 0.000 0.856 333 R HN 0.504 nan 8.270 nan 0.000 0.437 334 D N 0.202 120.487 120.400 -0.191 0.000 2.340 334 D HA 0.029 4.669 4.640 0.000 0.000 0.220 334 D C -0.073 176.134 176.300 -0.155 0.000 1.039 334 D CA 0.225 54.143 54.000 -0.137 0.000 0.866 334 D CB 0.210 40.946 40.800 -0.107 0.000 0.913 334 D HN 0.092 nan 8.370 nan 0.000 0.523 335 K N 0.805 121.040 120.400 -0.275 0.000 3.077 335 K HA -0.186 4.134 4.320 0.000 0.000 0.264 335 K C -0.508 176.041 176.600 -0.084 0.000 1.008 335 K CA 0.585 56.751 56.287 -0.201 0.000 0.740 335 K CB -1.123 31.419 32.500 0.070 0.000 1.273 335 K HN 0.109 nan 8.250 nan 0.000 0.477 336 D N -0.625 119.578 120.400 -0.328 0.000 2.452 336 D HA 0.115 4.756 4.640 0.000 0.000 0.226 336 D C -2.275 173.675 176.300 -0.584 0.000 1.366 336 D CA -1.612 52.138 54.000 -0.416 0.000 0.986 336 D CB 1.524 42.209 40.800 -0.192 0.000 1.420 336 D HN -0.150 nan 8.370 nan 0.000 0.583 337 P HA 0.123 nan 4.420 nan 0.000 0.249 337 P C 0.607 177.401 177.300 -0.843 0.000 1.229 337 P CA 0.023 62.540 63.100 -0.972 0.000 0.788 337 P CB 0.390 31.149 31.700 -1.568 0.000 1.072 338 R N -0.497 119.693 120.500 -0.518 0.000 2.317 338 R HA 0.378 4.718 4.340 0.000 0.000 0.208 338 R C 0.874 177.096 176.300 -0.130 0.000 0.914 338 R CA 0.074 56.049 56.100 -0.207 0.000 1.060 338 R CB 0.323 30.588 30.300 -0.057 0.000 1.015 338 R HN 0.251 nan 8.270 nan 0.000 0.498 339 I N -0.317 120.163 120.570 -0.151 0.000 2.752 339 I HA 0.571 4.741 4.170 0.000 0.000 0.295 339 I C -1.904 174.168 176.117 -0.074 0.000 1.219 339 I CA -0.934 60.341 61.300 -0.042 0.000 1.030 339 I CB 2.084 40.072 38.000 -0.020 0.000 1.259 339 I HN -0.049 nan 8.210 nan 0.000 0.423 340 A N 4.473 127.290 122.820 -0.004 0.000 2.517 340 A HA 0.651 4.971 4.320 0.000 0.000 0.297 340 A C -0.538 177.059 177.584 0.022 0.000 1.050 340 A CA -0.277 51.724 52.037 -0.059 0.000 0.694 340 A CB 1.529 20.435 19.000 -0.156 0.000 1.277 340 A HN 0.823 nan 8.150 nan 0.000 0.400 341 S N 1.155 116.854 115.700 -0.001 0.000 2.576 341 S HA 0.181 4.652 4.470 0.000 0.000 0.272 341 S C 0.871 175.468 174.600 -0.006 0.000 1.352 341 S CA 0.495 58.720 58.200 0.042 0.000 1.021 341 S CB 0.080 63.267 63.200 -0.023 0.000 0.887 341 S HN 1.318 nan 8.310 nan 0.000 0.542 342 Y N 2.165 122.437 120.300 -0.046 0.000 2.224 342 Y HA -0.149 4.402 4.550 0.001 0.000 0.289 342 Y C 2.681 178.503 175.900 -0.130 0.000 1.146 342 Y CA 1.998 60.033 58.100 -0.108 0.000 1.182 342 Y CB -0.333 38.038 38.460 -0.148 0.000 0.983 342 Y HN 0.843 nan 8.280 nan 0.000 0.524 343 R N 0.085 120.516 120.500 -0.115 0.000 2.096 343 R HA -0.294 4.046 4.340 0.000 0.000 0.240 343 R C 2.364 178.520 176.300 -0.240 0.000 1.139 343 R CA 2.189 58.197 56.100 -0.152 0.000 0.952 343 R CB -0.425 29.862 30.300 -0.021 0.000 0.854 343 R HN 0.425 nan 8.270 nan 0.000 0.436 344 Q N 0.573 120.251 119.800 -0.204 0.000 2.079 344 Q HA -0.067 4.274 4.340 0.000 0.000 0.200 344 Q C 2.086 177.905 176.000 -0.300 0.000 0.974 344 Q CA 1.664 57.343 55.803 -0.208 0.000 0.840 344 Q CB -0.231 28.404 28.738 -0.172 0.000 0.898 344 Q HN 0.502 nan 8.270 nan 0.000 0.430 345 L N 0.286 121.268 121.223 -0.403 0.000 2.083 345 L HA -0.167 4.173 4.340 0.000 0.000 0.209 345 L C 2.516 179.057 176.870 -0.549 0.000 1.083 345 L CA 1.732 56.252 54.840 -0.533 0.000 0.752 345 L CB -0.482 41.179 42.059 -0.663 0.000 0.899 345 L HN 0.423 nan 8.230 nan 0.000 0.433 346 E N 0.011 119.824 120.200 -0.644 0.000 2.072 346 E HA -0.252 4.098 4.350 0.000 0.000 0.191 346 E C 2.189 178.628 176.600 -0.268 0.000 0.985 346 E CA 1.103 57.190 56.400 -0.523 0.000 0.801 346 E CB 0.084 29.392 29.700 -0.654 0.000 0.750 346 E HN 0.515 nan 8.360 nan 0.000 0.452 347 Q N -0.218 119.452 119.800 -0.217 0.000 2.124 347 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 347 Q C 2.213 178.211 176.000 -0.002 0.000 0.977 347 Q CA 1.700 57.450 55.803 -0.088 0.000 0.850 347 Q CB -0.070 28.629 28.738 -0.066 0.000 0.901 347 Q HN 0.358 nan 8.270 nan 0.000 0.429 348 M N 0.089 119.651 119.600 -0.063 0.000 2.117 348 M HA -0.186 4.294 4.480 0.000 0.000 0.262 348 M C 1.980 178.368 176.300 0.146 0.000 1.065 348 M CA 1.363 56.702 55.300 0.064 0.000 1.114 348 M CB -0.144 32.307 32.600 -0.249 0.000 1.361 348 M HN 0.206 nan 8.290 nan 0.000 0.408 349 L N -0.401 120.789 121.223 -0.054 0.000 2.275 349 L HA -0.191 4.149 4.340 0.000 0.000 0.215 349 L C 2.138 179.021 176.870 0.022 0.000 1.119 349 L CA 0.814 55.648 54.840 -0.011 0.000 0.790 349 L CB -0.315 41.687 42.059 -0.094 0.000 0.919 349 L HN 0.367 nan 8.230 nan 0.000 0.443 350 Q N -1.012 118.790 119.800 0.003 0.000 2.319 350 Q HA 0.111 4.451 4.340 0.000 0.000 0.202 350 Q C 1.659 177.639 176.000 -0.032 0.000 0.896 350 Q CA 0.513 56.308 55.803 -0.014 0.000 0.942 350 Q CB 0.825 29.546 28.738 -0.028 0.000 1.083 350 Q HN 0.397 nan 8.270 nan 0.000 0.510 351 G N 1.096 109.889 108.800 -0.012 0.000 3.189 351 G HA2 -0.061 3.899 3.960 0.000 0.000 0.225 351 G HA3 -0.061 3.899 3.960 0.000 0.000 0.225 351 G C 0.423 175.001 174.900 -0.537 0.000 1.159 351 G CA -0.283 44.667 45.100 -0.249 0.000 0.763 351 G HN 0.364 nan 8.290 nan 0.000 0.549 352 N N -0.786 117.784 118.700 -0.217 0.000 2.688 352 N HA -0.250 4.491 4.740 0.000 0.000 0.258 352 N C -0.103 175.271 175.510 -0.227 0.000 1.016 352 N CA 0.337 53.284 53.050 -0.171 0.000 0.747 352 N CB -1.500 36.888 38.487 -0.165 0.000 0.895 352 N HN 0.429 nan 8.380 nan 0.000 0.543 353 Y N -0.808 119.536 120.300 0.073 0.000 2.458 353 Y HA 0.368 4.918 4.550 0.000 0.000 0.256 353 Y C 2.040 177.920 175.900 -0.034 0.000 1.159 353 Y CA 0.482 58.625 58.100 0.073 0.000 1.261 353 Y CB 0.429 39.005 38.460 0.194 0.000 1.119 353 Y HN 0.438 nan 8.280 nan 0.000 0.524 354 G N -1.319 107.465 108.800 -0.026 0.000 2.179 354 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 354 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 354 G C -0.300 174.292 174.900 -0.513 0.000 0.990 354 G CA -0.632 44.241 45.100 -0.378 0.000 0.646 354 G HN 0.219 nan 8.290 nan 0.000 0.517 355 Y N 0.799 121.087 120.300 -0.019 0.000 2.309 355 Y HA 0.586 5.137 4.550 0.000 0.000 0.327 355 Y C 0.757 176.649 175.900 -0.014 0.000 1.172 355 Y CA -0.050 58.058 58.100 0.013 0.000 1.280 355 Y CB 1.132 39.641 38.460 0.081 0.000 1.234 355 Y HN 0.257 nan 8.280 nan 0.000 0.512 356 Q N 3.628 123.532 119.800 0.173 0.000 2.322 356 Q HA 0.350 4.690 4.340 0.000 0.000 0.265 356 Q C -0.804 175.268 176.000 0.119 0.000 0.985 356 Q CA -1.063 54.812 55.803 0.120 0.000 0.849 356 Q CB 1.072 29.881 28.738 0.118 0.000 1.274 356 Q HN 0.717 nan 8.270 nan 0.000 0.449 357 R N 4.910 125.456 120.500 0.077 0.000 2.234 357 R HA 0.409 4.749 4.340 0.000 0.000 0.324 357 R C -1.226 175.055 176.300 -0.031 0.000 1.054 357 R CA -0.116 56.020 56.100 0.060 0.000 0.912 357 R CB 0.350 30.714 30.300 0.107 0.000 1.030 357 R HN 0.659 nan 8.270 nan 0.000 0.455 358 L N 3.545 124.620 121.223 -0.246 0.000 2.286 358 L HA 0.607 4.948 4.340 0.000 0.000 0.265 358 L C -0.740 175.970 176.870 -0.266 0.000 1.012 358 L CA -1.001 53.590 54.840 -0.415 0.000 0.818 358 L CB 1.927 43.437 42.059 -0.915 0.000 1.337 358 L HN 0.632 nan 8.230 nan 0.000 0.438 359 W N 1.955 123.133 121.300 -0.204 0.000 2.957 359 W HA 0.322 4.982 4.660 0.000 0.000 0.336 359 W C -1.526 175.110 176.519 0.196 0.000 1.087 359 W CA -0.563 56.795 57.345 0.022 0.000 1.235 359 W CB 1.959 31.411 29.460 -0.013 0.000 1.399 359 W HN 0.442 nan 8.180 nan 0.000 0.480 360 N N 3.793 122.255 118.700 -0.397 0.000 2.437 360 N HA 0.041 4.782 4.740 0.000 0.000 0.259 360 N C -0.139 174.971 175.510 -0.668 0.000 0.983 360 N CA 0.199 53.054 53.050 -0.325 0.000 0.937 360 N CB 1.344 39.616 38.487 -0.359 0.000 1.122 360 N HN 0.440 nan 8.380 nan 0.000 0.499 361 D N 2.392 122.660 120.400 -0.220 0.000 2.349 361 D HA 0.074 4.714 4.640 0.000 0.000 0.224 361 D C 1.017 177.265 176.300 -0.087 0.000 1.029 361 D CA 0.682 54.645 54.000 -0.061 0.000 0.879 361 D CB 0.586 41.513 40.800 0.212 0.000 0.906 361 D HN 0.413 nan 8.370 nan 0.000 0.528 362 K N -0.989 119.337 120.400 -0.123 0.000 2.121 362 K HA 0.024 4.344 4.320 0.000 0.000 0.203 362 K C 2.082 178.641 176.600 -0.068 0.000 1.041 362 K CA 1.246 57.501 56.287 -0.052 0.000 0.969 362 K CB -0.702 31.784 32.500 -0.023 0.000 0.799 362 K HN 0.235 nan 8.250 nan 0.000 0.456 363 T N -0.521 113.896 114.554 -0.228 0.000 3.023 363 T HA 0.010 4.361 4.350 0.000 0.000 0.266 363 T C 0.470 174.918 174.700 -0.421 0.000 1.093 363 T CA 0.236 62.158 62.100 -0.296 0.000 1.129 363 T CB -0.040 68.532 68.868 -0.493 0.000 0.899 363 T HN 0.012 nan 8.240 nan 0.000 0.491 364 K N 2.143 122.173 120.400 -0.617 0.000 3.125 364 K HA -0.117 4.204 4.320 0.000 0.000 0.268 364 K C 0.009 176.036 176.600 -0.956 0.000 1.078 364 K CA 1.246 57.048 56.287 -0.809 0.000 0.775 364 K CB -2.857 29.293 32.500 -0.583 0.000 1.253 364 K HN 0.901 nan 8.250 nan 0.000 0.486 365 T N -2.503 111.298 114.554 -1.255 0.000 2.903 365 T HA 0.727 5.077 4.350 0.000 0.000 0.299 365 T C -2.943 171.280 174.700 -0.794 0.000 1.093 365 T CA -1.786 59.807 62.100 -0.844 0.000 1.002 365 T CB 3.809 72.412 68.868 -0.442 0.000 1.127 365 T HN -0.155 nan 8.240 nan 0.000 0.488 366 P HA 0.572 nan 4.420 nan 0.000 0.283 366 P C -1.661 175.675 177.300 0.060 0.000 1.278 366 P CA -0.542 62.518 63.100 -0.066 0.000 0.834 366 P CB 0.703 32.305 31.700 -0.163 0.000 1.150 367 Y N -2.400 117.950 120.300 0.082 0.000 2.624 367 Y HA 0.612 5.162 4.550 0.000 0.000 0.334 367 Y C -1.749 174.288 175.900 0.230 0.000 1.155 367 Y CA -1.411 56.758 58.100 0.115 0.000 1.046 367 Y CB 0.514 38.967 38.460 -0.010 0.000 1.316 367 Y HN 0.092 nan 8.280 nan 0.000 0.457 368 L N 2.942 124.290 121.223 0.209 0.000 2.325 368 L HA 0.542 4.883 4.340 0.000 0.000 0.278 368 L C -1.373 175.721 176.870 0.373 0.000 1.023 368 L CA -1.104 53.849 54.840 0.187 0.000 0.811 368 L CB 1.901 43.972 42.059 0.020 0.000 1.249 368 L HN 0.791 nan 8.230 nan 0.000 0.431 369 Y N 1.507 121.975 120.300 0.279 0.000 2.406 369 Y HA 0.362 4.912 4.550 0.000 0.000 0.340 369 Y C -1.077 175.000 175.900 0.294 0.000 0.975 369 Y CA -1.083 57.215 58.100 0.330 0.000 1.056 369 Y CB 1.432 40.065 38.460 0.288 0.000 1.210 369 Y HN 0.554 nan 8.280 nan 0.000 0.448 370 H N 5.180 124.040 119.070 -0.349 0.000 2.718 370 H HA 0.589 5.146 4.556 0.000 0.000 0.295 370 H C 0.408 175.253 175.328 -0.805 0.000 1.051 370 H CA 0.208 55.956 56.048 -0.501 0.000 1.260 370 H CB 1.313 30.816 29.762 -0.432 0.000 1.403 370 H HN 0.881 nan 8.280 nan 0.000 0.488 371 A N 3.502 125.765 122.820 -0.927 0.000 1.883 371 A HA -0.230 4.090 4.320 0.000 0.000 0.217 371 A C 2.155 179.604 177.584 -0.225 0.000 1.186 371 A CA 1.804 53.449 52.037 -0.654 0.000 0.624 371 A CB -0.501 18.326 19.000 -0.288 0.000 0.822 371 A HN 0.834 nan 8.150 nan 0.000 0.444 372 Q N -0.313 119.376 119.800 -0.184 0.000 2.084 372 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 372 Q C 1.413 177.468 176.000 0.092 0.000 0.978 372 Q CA 1.846 57.638 55.803 -0.019 0.000 0.844 372 Q CB -0.188 28.529 28.738 -0.035 0.000 0.898 372 Q HN 0.810 nan 8.270 nan 0.000 0.426 373 N N -1.240 117.614 118.700 0.256 0.000 2.236 373 N HA 0.104 4.845 4.740 0.000 0.000 0.196 373 N C -0.067 175.453 175.510 0.017 0.000 1.114 373 N CA 0.377 53.458 53.050 0.051 0.000 0.859 373 N CB 0.885 39.270 38.487 -0.170 0.000 0.982 373 N HN 0.367 nan 8.380 nan 0.000 0.493 374 G N 1.718 110.540 108.800 0.037 0.000 2.298 374 G HA2 -0.212 3.748 3.960 0.000 0.000 0.287 374 G HA3 -0.212 3.748 3.960 0.000 0.000 0.287 374 G C -0.705 174.270 174.900 0.126 0.000 1.075 374 G CA -0.052 45.098 45.100 0.083 0.000 0.960 374 G HN 0.054 nan 8.290 nan 0.000 0.502 375 L N -0.554 120.769 121.223 0.166 0.000 2.334 375 L HA 0.923 5.263 4.340 0.000 0.000 0.273 375 L C -0.077 177.090 176.870 0.494 0.000 1.013 375 L CA -1.915 53.099 54.840 0.290 0.000 0.816 375 L CB 1.675 43.902 42.059 0.280 0.000 1.278 375 L HN 0.262 nan 8.230 nan 0.000 0.431 376 F N 2.288 122.443 119.950 0.341 0.000 2.561 376 F HA 0.766 5.293 4.527 0.000 0.000 0.313 376 F C -1.235 174.784 175.800 0.365 0.000 1.126 376 F CA -0.673 57.525 58.000 0.331 0.000 0.918 376 F CB 1.699 40.759 39.000 0.101 0.000 1.199 376 F HN 0.101 nan 8.300 nan 0.000 0.444 377 V N 4.347 124.027 119.914 -0.390 0.000 2.531 377 V HA 0.470 4.590 4.120 0.000 0.000 0.301 377 V C -0.407 175.383 176.094 -0.507 0.000 1.034 377 V CA -0.715 61.423 62.300 -0.271 0.000 0.865 377 V CB 1.805 33.549 31.823 -0.132 0.000 0.995 377 V HN 0.854 nan 8.190 nan 0.000 0.424 378 T N 5.117 119.526 114.554 -0.242 0.000 2.795 378 T HA 0.762 5.112 4.350 0.000 0.000 0.282 378 T C -0.920 173.903 174.700 0.205 0.000 0.980 378 T CA -0.168 61.903 62.100 -0.048 0.000 1.012 378 T CB 0.558 69.483 68.868 0.095 0.000 0.936 378 T HN 0.844 nan 8.240 nan 0.000 0.457 379 Y N 1.365 121.660 120.300 -0.008 0.000 2.764 379 Y HA 0.794 5.345 4.550 0.001 0.000 0.331 379 Y C -1.663 174.235 175.900 -0.002 0.000 1.280 379 Y CA -1.598 56.490 58.100 -0.020 0.000 1.065 379 Y CB 0.472 38.919 38.460 -0.021 0.000 1.319 379 Y HN 0.506 nan 8.280 nan 0.000 0.453 380 D N 0.379 120.682 120.400 -0.161 0.000 2.419 380 D HA 0.537 5.177 4.640 0.000 0.000 0.234 380 D C -1.365 174.613 176.300 -0.537 0.000 1.014 380 D CA -0.085 53.699 54.000 -0.361 0.000 0.919 380 D CB 1.909 42.639 40.800 -0.117 0.000 1.366 380 D HN 0.733 nan 8.370 nan 0.000 0.490 381 D N -0.850 119.091 120.400 -0.765 0.000 2.812 381 D HA 0.403 5.043 4.640 0.000 0.000 0.318 381 D C 0.383 176.123 176.300 -0.935 0.000 1.234 381 D CA -0.742 52.789 54.000 -0.782 0.000 0.989 381 D CB 0.245 40.941 40.800 -0.173 0.000 1.442 381 D HN 0.280 nan 8.370 nan 0.000 0.537 382 A N -0.567 121.925 122.820 -0.545 0.000 2.024 382 A HA -0.150 4.170 4.320 0.000 0.000 0.220 382 A C 1.900 179.483 177.584 -0.001 0.000 1.164 382 A CA 2.280 54.184 52.037 -0.223 0.000 0.643 382 A CB -0.894 18.038 19.000 -0.114 0.000 0.806 382 A HN 0.609 nan 8.150 nan 0.000 0.451 383 E N 0.504 120.671 120.200 -0.056 0.000 2.046 383 E HA -0.123 4.227 4.350 0.000 0.000 0.190 383 E C 2.265 179.034 176.600 0.281 0.000 0.982 383 E CA 1.629 58.039 56.400 0.017 0.000 0.800 383 E CB -0.238 29.372 29.700 -0.150 0.000 0.756 383 E HN 0.658 nan 8.360 nan 0.000 0.449 384 S N -0.265 115.632 115.700 0.328 0.000 2.419 384 S HA -0.128 4.342 4.470 0.000 0.000 0.233 384 S C 1.742 176.612 174.600 0.450 0.000 1.016 384 S CA 0.755 59.221 58.200 0.442 0.000 0.974 384 S CB -0.561 62.713 63.200 0.123 0.000 0.786 384 S HN 0.202 nan 8.310 nan 0.000 0.492 385 F N 2.390 122.443 119.950 0.171 0.000 2.365 385 F HA 0.218 4.745 4.527 0.000 0.000 0.300 385 F C 2.230 178.062 175.800 0.053 0.000 1.090 385 F CA -0.089 58.005 58.000 0.156 0.000 1.408 385 F CB -0.747 38.352 39.000 0.166 0.000 1.060 385 F HN 0.268 nan 8.300 nan 0.000 0.534 386 K N -0.677 119.703 120.400 -0.033 0.000 2.057 386 K HA -0.195 4.126 4.320 0.000 0.000 0.207 386 K C 1.966 178.392 176.600 -0.289 0.000 1.049 386 K CA 1.747 57.673 56.287 -0.600 0.000 0.931 386 K CB -0.498 31.567 32.500 -0.726 0.000 0.714 386 K HN 0.228 nan 8.250 nan 0.000 0.440 387 Y N 1.292 121.645 120.300 0.088 0.000 2.200 387 Y HA -0.131 4.419 4.550 0.001 0.000 0.290 387 Y C 2.179 178.172 175.900 0.156 0.000 1.137 387 Y CA 1.152 59.340 58.100 0.146 0.000 1.163 387 Y CB -0.113 38.452 38.460 0.175 0.000 0.988 387 Y HN -0.050 nan 8.280 nan 0.000 0.518 388 K N -0.131 120.444 120.400 0.292 0.000 2.097 388 K HA -0.101 4.219 4.320 0.000 0.000 0.205 388 K C 2.363 179.125 176.600 0.270 0.000 1.050 388 K CA 1.017 57.441 56.287 0.230 0.000 0.938 388 K CB -0.299 32.329 32.500 0.213 0.000 0.718 388 K HN 0.276 nan 8.250 nan 0.000 0.442 389 A N 1.667 124.600 122.820 0.189 0.000 1.930 389 A HA -0.187 4.133 4.320 0.000 0.000 0.217 389 A C 2.025 179.783 177.584 0.290 0.000 1.175 389 A CA 1.551 53.683 52.037 0.159 0.000 0.627 389 A CB -0.301 18.587 19.000 -0.187 0.000 0.815 389 A HN 0.208 nan 8.150 nan 0.000 0.443 390 K N -1.767 118.757 120.400 0.208 0.000 2.097 390 K HA -0.190 4.130 4.320 0.000 0.000 0.206 390 K C 1.867 178.640 176.600 0.289 0.000 1.049 390 K CA 1.614 58.035 56.287 0.223 0.000 0.933 390 K CB -0.397 32.196 32.500 0.155 0.000 0.717 390 K HN 0.504 nan 8.250 nan 0.000 0.442 391 Y N 1.158 121.579 120.300 0.201 0.000 2.181 391 Y HA -0.174 4.376 4.550 0.001 0.000 0.288 391 Y C 1.719 177.730 175.900 0.184 0.000 1.146 391 Y CA 1.706 59.923 58.100 0.196 0.000 1.164 391 Y CB -0.048 38.501 38.460 0.147 0.000 0.982 391 Y HN 0.015 nan 8.280 nan 0.000 0.515 392 I N 0.168 120.958 120.570 0.367 0.000 2.208 392 I HA -0.357 3.813 4.170 0.000 0.000 0.245 392 I C 2.238 178.451 176.117 0.159 0.000 1.097 392 I CA 1.721 63.181 61.300 0.267 0.000 1.363 392 I CB -0.327 37.904 38.000 0.384 0.000 1.051 392 I HN 0.211 nan 8.210 nan 0.000 0.413 393 K N 0.292 120.825 120.400 0.220 0.000 2.001 393 K HA -0.177 4.143 4.320 0.000 0.000 0.208 393 K C 2.157 178.800 176.600 0.072 0.000 1.048 393 K CA 1.271 57.650 56.287 0.153 0.000 0.932 393 K CB -0.239 32.385 32.500 0.206 0.000 0.715 393 K HN 0.347 nan 8.250 nan 0.000 0.437 394 Q N 0.511 120.345 119.800 0.057 0.000 2.135 394 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 394 Q C 1.781 177.741 176.000 -0.066 0.000 0.981 394 Q CA 1.083 56.889 55.803 0.005 0.000 0.856 394 Q CB 0.105 28.853 28.738 0.017 0.000 0.902 394 Q HN 0.258 nan 8.270 nan 0.000 0.425 395 Q N 0.107 119.810 119.800 -0.162 0.000 2.403 395 Q HA 0.011 4.351 4.340 0.000 0.000 0.203 395 Q C -0.288 175.674 176.000 -0.062 0.000 0.932 395 Q CA 0.213 55.907 55.803 -0.182 0.000 0.945 395 Q CB 0.557 29.049 28.738 -0.410 0.000 1.045 395 Q HN 0.406 nan 8.270 nan 0.000 0.511 396 Q N 0.544 120.331 119.800 -0.022 0.000 2.451 396 Q HA -0.193 4.147 4.340 0.000 0.000 0.305 396 Q C -0.562 175.448 176.000 0.018 0.000 1.345 396 Q CA 0.281 56.088 55.803 0.007 0.000 0.854 396 Q CB -1.904 26.840 28.738 0.010 0.000 1.162 396 Q HN 0.369 nan 8.270 nan 0.000 0.440 397 L N -1.543 119.694 121.223 0.024 0.000 2.456 397 L HA 0.251 4.592 4.340 0.000 0.000 0.257 397 L C 1.820 178.708 176.870 0.031 0.000 1.162 397 L CA 0.496 55.364 54.840 0.047 0.000 0.808 397 L CB 0.216 42.323 42.059 0.079 0.000 1.136 397 L HN 0.346 nan 8.230 nan 0.000 0.466 398 G N -0.432 108.407 108.800 0.064 0.000 2.484 398 G HA2 0.352 4.312 3.960 0.000 0.000 0.218 398 G HA3 0.352 4.312 3.960 0.000 0.000 0.218 398 G C 0.556 175.407 174.900 -0.082 0.000 1.130 398 G CA 0.763 45.918 45.100 0.091 0.000 0.784 398 G HN 0.938 nan 8.290 nan 0.000 0.543 399 G N -1.996 106.733 108.800 -0.119 0.000 2.398 399 G HA2 0.372 4.332 3.960 0.000 0.000 0.251 399 G HA3 0.372 4.332 3.960 0.000 0.000 0.251 399 G C -1.758 173.118 174.900 -0.040 0.000 1.277 399 G CA 0.142 45.116 45.100 -0.211 0.000 0.927 399 G HN 0.782 nan 8.290 nan 0.000 0.477 400 V N 1.248 121.176 119.914 0.023 0.000 2.823 400 V HA 0.884 5.004 4.120 0.000 0.000 0.312 400 V C -0.493 175.642 176.094 0.069 0.000 1.072 400 V CA -0.753 61.626 62.300 0.131 0.000 0.937 400 V CB 1.773 33.767 31.823 0.285 0.000 1.013 400 V HN 1.110 nan 8.190 nan 0.000 0.430 401 M N 6.638 126.298 119.600 0.100 0.000 2.591 401 M HA 0.674 5.154 4.480 0.000 0.000 0.306 401 M C -2.029 174.392 176.300 0.202 0.000 1.190 401 M CA -0.546 54.782 55.300 0.047 0.000 0.889 401 M CB 1.992 34.640 32.600 0.081 0.000 1.728 401 M HN 0.736 nan 8.290 nan 0.000 0.458 402 F N 1.573 121.562 119.950 0.066 0.000 2.601 402 F HA 0.727 5.255 4.527 0.000 0.000 0.309 402 F C -1.944 173.893 175.800 0.062 0.000 1.089 402 F CA -1.069 56.899 58.000 -0.052 0.000 0.940 402 F CB 1.205 39.815 39.000 -0.649 0.000 1.273 402 F HN 0.682 nan 8.300 nan 0.000 0.450 403 W N 5.420 126.790 121.300 0.117 0.000 2.411 403 W HA 0.540 5.201 4.660 0.000 0.000 0.317 403 W C -1.881 174.749 176.519 0.184 0.000 1.030 403 W CA -0.665 56.736 57.345 0.095 0.000 1.239 403 W CB 1.412 30.816 29.460 -0.095 0.000 1.304 403 W HN 1.019 nan 8.180 nan 0.000 0.437 404 H N 2.216 121.038 119.070 -0.414 0.000 2.985 404 H HA 0.365 4.921 4.556 0.000 0.000 0.360 404 H C 0.537 175.710 175.328 -0.258 0.000 1.221 404 H CA -0.953 54.734 56.048 -0.602 0.000 1.121 404 H CB 1.368 30.278 29.762 -1.420 0.000 1.854 404 H HN 0.283 nan 8.280 nan 0.000 0.551 405 L N 0.730 121.950 121.223 -0.006 0.000 2.051 405 L HA -0.166 4.175 4.340 0.000 0.000 0.214 405 L C 2.385 178.909 176.870 -0.577 0.000 1.076 405 L CA 1.966 56.838 54.840 0.054 0.000 0.758 405 L CB -0.604 41.624 42.059 0.281 0.000 0.890 405 L HN 1.057 nan 8.230 nan 0.000 0.433 406 G N -1.626 106.710 108.800 -0.774 0.000 2.708 406 G HA2 -0.172 3.788 3.960 0.000 0.000 0.210 406 G HA3 -0.172 3.788 3.960 0.000 0.000 0.210 406 G C 1.297 175.705 174.900 -0.819 0.000 1.141 406 G CA 0.092 44.421 45.100 -1.286 0.000 0.788 406 G HN 0.472 nan 8.290 nan 0.000 0.531 407 Q N -0.470 118.926 119.800 -0.673 0.000 2.282 407 Q HA 0.098 4.438 4.340 0.000 0.000 0.206 407 Q C 0.190 176.173 176.000 -0.028 0.000 0.878 407 Q CA -0.487 55.139 55.803 -0.296 0.000 0.944 407 Q CB 0.576 29.163 28.738 -0.252 0.000 1.100 407 Q HN 0.279 nan 8.270 nan 0.000 0.509 408 D N 1.672 122.071 120.400 -0.002 0.000 2.360 408 D HA -0.027 4.613 4.640 0.000 0.000 0.242 408 D C -0.081 176.276 176.300 0.095 0.000 1.184 408 D CA -0.092 53.929 54.000 0.035 0.000 0.930 408 D CB 0.668 41.517 40.800 0.082 0.000 1.161 408 D HN 0.099 nan 8.370 nan 0.000 0.447 409 N N 0.677 119.465 118.700 0.146 0.000 2.317 409 N HA 0.001 4.741 4.740 0.000 0.000 0.245 409 N C 0.745 176.355 175.510 0.165 0.000 1.294 409 N CA -0.306 52.826 53.050 0.138 0.000 0.924 409 N CB 0.331 38.897 38.487 0.132 0.000 1.186 409 N HN 0.275 nan 8.380 nan 0.000 0.495 410 R N 0.078 120.662 120.500 0.139 0.000 2.127 410 R HA -0.043 4.298 4.340 0.000 0.000 0.238 410 R C 0.820 177.195 176.300 0.125 0.000 1.134 410 R CA 1.731 57.920 56.100 0.149 0.000 0.975 410 R CB -0.675 29.675 30.300 0.085 0.000 0.865 410 R HN 0.797 nan 8.270 nan 0.000 0.447 411 N N -0.996 117.758 118.700 0.090 0.000 2.467 411 N HA 0.071 4.812 4.740 0.000 0.000 0.184 411 N C 0.211 175.764 175.510 0.072 0.000 1.106 411 N CA 0.458 53.546 53.050 0.065 0.000 0.892 411 N CB 0.431 38.940 38.487 0.037 0.000 0.969 411 N HN 0.406 nan 8.380 nan 0.000 0.454 412 G N 1.522 110.383 108.800 0.101 0.000 2.246 412 G HA2 -0.250 3.711 3.960 0.000 0.000 0.273 412 G HA3 -0.250 3.711 3.960 0.000 0.000 0.273 412 G C 0.253 175.147 174.900 -0.009 0.000 1.055 412 G CA 0.258 45.411 45.100 0.089 0.000 0.851 412 G HN 0.277 nan 8.290 nan 0.000 0.500 413 D N -0.157 120.216 120.400 -0.046 0.000 2.144 413 D HA -0.063 4.578 4.640 0.000 0.000 0.199 413 D C 2.738 178.898 176.300 -0.234 0.000 0.984 413 D CA 1.048 54.981 54.000 -0.113 0.000 0.834 413 D CB -0.013 40.743 40.800 -0.072 0.000 0.955 413 D HN 0.560 nan 8.370 nan 0.000 0.465 414 L N 0.108 121.100 121.223 -0.384 0.000 2.027 414 L HA -0.134 4.206 4.340 0.000 0.000 0.206 414 L C 2.423 179.123 176.870 -0.284 0.000 1.074 414 L CA 0.477 55.008 54.840 -0.515 0.000 0.745 414 L CB -0.426 40.909 42.059 -1.207 0.000 0.898 414 L HN 0.086 nan 8.230 nan 0.000 0.433 415 L N 0.593 121.701 121.223 -0.191 0.000 2.017 415 L HA -0.147 4.194 4.340 0.000 0.000 0.208 415 L C 2.642 179.464 176.870 -0.079 0.000 1.073 415 L CA 2.077 56.883 54.840 -0.057 0.000 0.745 415 L CB -0.821 41.295 42.059 0.094 0.000 0.894 415 L HN 0.137 nan 8.230 nan 0.000 0.432 416 A N -0.377 122.383 122.820 -0.101 0.000 1.940 416 A HA -0.125 4.196 4.320 0.000 0.000 0.219 416 A C 2.466 179.875 177.584 -0.290 0.000 1.176 416 A CA 1.989 53.945 52.037 -0.134 0.000 0.631 416 A CB -1.213 17.726 19.000 -0.103 0.000 0.814 416 A HN 0.632 nan 8.150 nan 0.000 0.446 417 A N -0.225 122.359 122.820 -0.394 0.000 1.877 417 A HA -0.044 4.276 4.320 0.000 0.000 0.216 417 A C 2.178 179.090 177.584 -1.120 0.000 1.186 417 A CA 1.515 53.069 52.037 -0.805 0.000 0.620 417 A CB -0.636 18.034 19.000 -0.551 0.000 0.822 417 A HN 0.474 nan 8.150 nan 0.000 0.443 418 L N -0.540 120.347 121.223 -0.561 0.000 2.017 418 L HA -0.221 4.119 4.340 0.000 0.000 0.208 418 L C 2.444 179.079 176.870 -0.391 0.000 1.073 418 L CA 1.929 56.488 54.840 -0.468 0.000 0.745 418 L CB -0.633 41.320 42.059 -0.177 0.000 0.894 418 L HN 0.555 nan 8.230 nan 0.000 0.432 419 D N -0.077 120.216 120.400 -0.178 0.000 2.117 419 D HA -0.239 4.401 4.640 0.000 0.000 0.197 419 D C 2.330 178.569 176.300 -0.102 0.000 0.987 419 D CA 1.118 55.109 54.000 -0.014 0.000 0.829 419 D CB 0.032 40.843 40.800 0.020 0.000 0.961 419 D HN 0.056 nan 8.370 nan 0.000 0.460 420 R N -1.100 119.217 120.500 -0.306 0.000 2.073 420 R HA -0.189 4.152 4.340 0.000 0.000 0.234 420 R C 1.938 178.089 176.300 -0.248 0.000 1.134 420 R CA 1.382 57.308 56.100 -0.291 0.000 0.952 420 R CB -0.431 29.603 30.300 -0.444 0.000 0.850 420 R HN 0.293 nan 8.270 nan 0.000 0.433 421 Y N -0.421 119.574 120.300 -0.509 0.000 2.274 421 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 421 Y C 1.953 177.772 175.900 -0.135 0.000 1.145 421 Y CA 0.703 58.455 58.100 -0.581 0.000 1.203 421 Y CB -0.534 37.513 38.460 -0.688 0.000 0.984 421 Y HN 0.060 nan 8.280 nan 0.000 0.533 422 F N -0.661 119.382 119.950 0.155 0.000 2.387 422 F HA 0.034 4.561 4.527 0.000 0.000 0.294 422 F C 1.681 177.557 175.800 0.127 0.000 1.093 422 F CA 0.632 58.718 58.000 0.144 0.000 1.420 422 F CB -0.279 38.781 39.000 0.100 0.000 1.086 422 F HN 0.044 nan 8.300 nan 0.000 0.531 423 N N -0.581 118.286 118.700 0.278 0.000 2.239 423 N HA 0.226 4.966 4.740 0.000 0.000 0.208 423 N C 0.457 176.057 175.510 0.149 0.000 1.200 423 N CA 0.300 53.465 53.050 0.193 0.000 0.895 423 N CB 0.371 38.953 38.487 0.159 0.000 1.085 423 N HN 0.001 nan 8.380 nan 0.000 0.500 424 A N 0.946 123.854 122.820 0.146 0.000 2.450 424 A HA 0.547 4.868 4.320 0.000 0.000 0.255 424 A C 1.373 179.052 177.584 0.158 0.000 1.096 424 A CA 0.150 52.267 52.037 0.134 0.000 0.778 424 A CB 0.437 19.509 19.000 0.120 0.000 1.031 424 A HN 0.240 nan 8.150 nan 0.000 0.494 425 A N 2.226 125.114 122.820 0.113 0.000 2.015 425 A HA -0.076 4.244 4.320 0.000 0.000 0.219 425 A C 1.205 178.846 177.584 0.096 0.000 1.163 425 A CA 1.729 53.822 52.037 0.094 0.000 0.646 425 A CB -0.399 18.641 19.000 0.068 0.000 0.806 425 A HN 0.866 nan 8.150 nan 0.000 0.448 426 D N -2.751 117.715 120.400 0.111 0.000 2.336 426 D HA 0.139 4.779 4.640 0.000 0.000 0.228 426 D C -0.130 176.265 176.300 0.159 0.000 1.120 426 D CA -0.311 53.751 54.000 0.104 0.000 0.839 426 D CB -0.491 40.358 40.800 0.080 0.000 0.932 426 D HN 0.411 nan 8.370 nan 0.000 0.509 427 Y N 1.041 121.372 120.300 0.052 0.000 2.341 427 Y HA 0.465 5.015 4.550 0.001 0.000 0.338 427 Y C -1.539 174.388 175.900 0.044 0.000 0.965 427 Y CA -1.609 56.528 58.100 0.062 0.000 1.108 427 Y CB 1.714 40.246 38.460 0.120 0.000 1.180 427 Y HN -0.175 nan 8.280 nan 0.000 0.458 428 D N 4.633 124.659 120.400 -0.623 0.000 2.473 428 D HA 0.162 4.803 4.640 0.000 0.000 0.253 428 D C -0.751 175.147 176.300 -0.670 0.000 1.233 428 D CA -0.555 53.163 54.000 -0.470 0.000 0.908 428 D CB 0.833 41.502 40.800 -0.217 0.000 1.170 428 D HN 0.696 nan 8.370 nan 0.000 0.558 429 D N 1.358 121.391 120.400 -0.611 0.000 2.388 429 D HA -0.031 4.609 4.640 0.000 0.000 0.221 429 D C 1.244 177.435 176.300 -0.181 0.000 1.133 429 D CA 0.015 53.760 54.000 -0.425 0.000 0.831 429 D CB -0.030 40.600 40.800 -0.283 0.000 0.962 429 D HN 0.188 nan 8.370 nan 0.000 0.502 430 S N 0.104 115.719 115.700 -0.142 0.000 2.419 430 S HA -0.234 4.236 4.470 0.000 0.000 0.235 430 S C 1.522 176.094 174.600 -0.047 0.000 1.019 430 S CA 0.806 58.968 58.200 -0.064 0.000 0.982 430 S CB -0.311 62.859 63.200 -0.049 0.000 0.789 430 S HN 0.163 nan 8.310 nan 0.000 0.490 431 Q N 0.374 120.132 119.800 -0.070 0.000 2.247 431 Q HA 0.406 4.746 4.340 0.000 0.000 0.204 431 Q C -0.067 175.917 176.000 -0.027 0.000 0.872 431 Q CA -0.229 55.551 55.803 -0.039 0.000 0.951 431 Q CB -0.159 28.554 28.738 -0.042 0.000 1.099 431 Q HN 0.536 nan 8.270 nan 0.000 0.501 432 L N 2.752 123.944 121.223 -0.052 0.000 2.477 432 L HA 0.058 4.398 4.340 0.000 0.000 0.272 432 L C -0.001 176.918 176.870 0.082 0.000 1.157 432 L CA 0.380 55.198 54.840 -0.036 0.000 0.889 432 L CB 0.384 42.353 42.059 -0.151 0.000 1.158 432 L HN -0.068 nan 8.230 nan 0.000 0.473 433 D N 5.483 125.978 120.400 0.157 0.000 2.325 433 D HA 0.039 4.680 4.640 0.000 0.000 0.251 433 D C 0.772 177.278 176.300 0.344 0.000 1.196 433 D CA -0.355 53.764 54.000 0.199 0.000 0.866 433 D CB 1.095 41.988 40.800 0.156 0.000 1.101 433 D HN 0.570 nan 8.370 nan 0.000 0.476 434 M N 2.511 122.290 119.600 0.299 0.000 2.659 434 M HA 0.132 4.612 4.480 0.000 0.000 0.243 434 M C 1.236 177.680 176.300 0.239 0.000 1.111 434 M CA 0.285 55.823 55.300 0.397 0.000 1.070 434 M CB -1.237 31.595 32.600 0.386 0.000 1.525 434 M HN 0.656 nan 8.290 nan 0.000 0.517 435 G N 0.791 109.673 108.800 0.138 0.000 2.760 435 G HA2 -0.216 3.744 3.960 0.000 0.000 0.246 435 G HA3 -0.216 3.744 3.960 0.000 0.000 0.246 435 G C 0.208 175.080 174.900 -0.046 0.000 1.359 435 G CA 0.036 45.169 45.100 0.054 0.000 0.861 435 G HN 0.407 nan 8.290 nan 0.000 0.541 436 T N -1.538 112.988 114.554 -0.046 0.000 3.215 436 T HA 0.600 4.950 4.350 0.000 0.000 0.271 436 T C 1.277 175.921 174.700 -0.094 0.000 1.012 436 T CA 1.035 63.088 62.100 -0.079 0.000 0.899 436 T CB 0.412 69.260 68.868 -0.034 0.000 1.089 436 T HN 1.968 nan 8.240 nan 0.000 0.552 437 G N 1.599 110.338 108.800 -0.101 0.000 2.630 437 G HA2 0.449 4.409 3.960 0.000 0.000 0.236 437 G HA3 0.449 4.409 3.960 0.000 0.000 0.236 437 G C -0.020 174.834 174.900 -0.075 0.000 1.248 437 G CA -0.775 44.310 45.100 -0.024 0.000 0.844 437 G HN 0.601 nan 8.290 nan 0.000 0.588 438 L N 0.946 122.189 121.223 0.032 0.000 2.462 438 L HA 0.245 4.585 4.340 0.000 0.000 0.272 438 L C 0.794 177.739 176.870 0.124 0.000 1.166 438 L CA -0.427 54.440 54.840 0.044 0.000 0.880 438 L CB 0.349 42.450 42.059 0.069 0.000 1.142 438 L HN 0.372 nan 8.230 nan 0.000 0.473 439 R N 1.863 122.403 120.500 0.068 0.000 2.500 439 R HA 0.280 4.620 4.340 0.000 0.000 0.277 439 R C -0.810 175.632 176.300 0.237 0.000 1.026 439 R CA -0.589 55.628 56.100 0.194 0.000 1.058 439 R CB 0.605 30.960 30.300 0.092 0.000 1.078 439 R HN 0.314 nan 8.270 nan 0.000 0.509 440 Y N 0.805 121.229 120.300 0.207 0.000 2.359 440 Y HA 0.109 4.659 4.550 0.000 0.000 0.334 440 Y C 0.701 176.668 175.900 0.112 0.000 1.058 440 Y CA 0.331 58.531 58.100 0.167 0.000 1.244 440 Y CB 0.877 39.450 38.460 0.188 0.000 1.187 440 Y HN 0.703 nan 8.280 nan 0.000 0.510 441 T N 1.799 116.167 114.554 -0.310 0.000 3.228 441 T HA 0.346 4.696 4.350 0.000 0.000 0.278 441 T C 0.686 175.225 174.700 -0.268 0.000 1.014 441 T CA -0.089 61.900 62.100 -0.185 0.000 0.904 441 T CB -0.459 68.335 68.868 -0.124 0.000 1.110 441 T HN 0.801 nan 8.240 nan 0.000 0.541 442 G N 0.911 109.417 108.800 -0.490 0.000 2.491 442 G HA2 0.477 4.437 3.960 0.000 0.000 0.238 442 G HA3 0.477 4.437 3.960 0.000 0.000 0.238 442 G C -0.730 174.116 174.900 -0.090 0.000 1.277 442 G CA -0.234 44.695 45.100 -0.285 0.000 0.851 442 G HN 0.420 nan 8.290 nan 0.000 0.573 443 V N 1.443 121.266 119.914 -0.150 0.000 2.531 443 V HA 0.718 4.839 4.120 0.000 0.000 0.301 443 V C 0.764 176.723 176.094 -0.225 0.000 1.034 443 V CA -0.272 61.949 62.300 -0.133 0.000 0.865 443 V CB 1.630 33.374 31.823 -0.131 0.000 0.995 443 V HN 1.050 nan 8.190 nan 0.000 0.424 444 G N 4.002 112.676 108.800 -0.209 0.000 2.441 444 G HA2 0.596 4.557 3.960 0.000 0.000 0.334 444 G HA3 0.596 4.557 3.960 0.000 0.000 0.334 444 G C -1.677 172.943 174.900 -0.466 0.000 1.161 444 G CA -1.488 43.379 45.100 -0.388 0.000 0.935 444 G HN 0.517 nan 8.290 nan 0.000 0.488 445 P HA -0.017 nan 4.420 nan 0.000 0.231 445 P C 1.170 178.259 177.300 -0.351 0.000 1.158 445 P CA 1.015 63.750 63.100 -0.608 0.000 0.763 445 P CB 0.328 31.516 31.700 -0.853 0.000 0.805 446 G N 0.215 108.862 108.800 -0.255 0.000 3.605 446 G HA2 0.075 4.036 3.960 0.000 0.000 0.277 446 G HA3 0.075 4.036 3.960 0.000 0.000 0.277 446 G C 0.248 175.121 174.900 -0.045 0.000 1.093 446 G CA -0.348 44.701 45.100 -0.085 0.000 0.821 446 G HN 0.498 nan 8.290 nan 0.000 0.532 447 N N -0.968 117.688 118.700 -0.074 0.000 2.528 447 N HA 0.130 4.870 4.740 0.000 0.000 0.266 447 N C -0.461 175.013 175.510 -0.060 0.000 1.528 447 N CA -0.698 52.328 53.050 -0.039 0.000 0.959 447 N CB 0.224 38.709 38.487 -0.004 0.000 1.430 447 N HN -0.176 nan 8.380 nan 0.000 0.511 448 L N 1.379 122.557 121.223 -0.075 0.000 2.439 448 L HA 0.496 4.836 4.340 0.000 0.000 0.269 448 L C -1.660 175.175 176.870 -0.059 0.000 1.179 448 L CA -1.333 53.458 54.840 -0.082 0.000 0.828 448 L CB -0.505 41.503 42.059 -0.085 0.000 1.106 448 L HN 0.279 nan 8.230 nan 0.000 0.467 449 P HA 0.198 nan 4.420 nan 0.000 0.276 449 P C -0.324 176.944 177.300 -0.053 0.000 1.252 449 P CA -0.693 62.379 63.100 -0.046 0.000 0.802 449 P CB 1.136 32.812 31.700 -0.040 0.000 1.035 450 I N 1.828 122.369 120.570 -0.048 0.000 2.588 450 I HA 0.152 4.323 4.170 0.000 0.000 0.283 450 I C 0.983 177.074 176.117 -0.043 0.000 1.119 450 I CA 0.663 61.931 61.300 -0.054 0.000 1.419 450 I CB -0.482 37.491 38.000 -0.045 0.000 1.394 450 I HN 0.384 nan 8.210 nan 0.000 0.562 451 M N 4.437 124.009 119.600 -0.045 0.000 2.667 451 M HA 0.419 4.899 4.480 0.000 0.000 0.286 451 M C -0.636 175.653 176.300 -0.019 0.000 1.270 451 M CA -0.625 54.659 55.300 -0.028 0.000 0.826 451 M CB 2.740 35.324 32.600 -0.026 0.000 1.743 451 M HN 0.386 nan 8.290 nan 0.000 0.460 452 T N 1.169 115.722 114.554 -0.002 0.000 2.881 452 T HA 0.852 5.202 4.350 0.000 0.000 0.290 452 T C -1.387 173.331 174.700 0.028 0.000 1.000 452 T CA -0.684 61.421 62.100 0.009 0.000 0.978 452 T CB 1.672 70.544 68.868 0.006 0.000 0.997 452 T HN 0.752 nan 8.240 nan 0.000 0.443 453 A N 4.010 126.855 122.820 0.043 0.000 2.604 453 A HA 0.841 5.161 4.320 0.000 0.000 0.295 453 A C -3.150 174.480 177.584 0.075 0.000 1.067 453 A CA -1.630 50.447 52.037 0.066 0.000 0.683 453 A CB 0.739 19.790 19.000 0.086 0.000 1.281 453 A HN 0.559 nan 8.150 nan 0.000 0.407 454 P HA 0.378 nan 4.420 nan 0.000 0.266 454 P C 0.153 177.519 177.300 0.111 0.000 1.195 454 P CA 0.361 63.516 63.100 0.091 0.000 0.768 454 P CB 0.614 32.376 31.700 0.104 0.000 0.838 455 A N 3.303 126.185 122.820 0.104 0.000 2.520 455 A HA 0.070 4.390 4.320 0.000 0.000 0.235 455 A C -0.183 177.495 177.584 0.157 0.000 1.065 455 A CA -0.073 52.046 52.037 0.136 0.000 0.764 455 A CB -0.557 18.512 19.000 0.115 0.000 1.002 455 A HN 0.582 nan 8.150 nan 0.000 0.502 456 Y N 2.060 122.376 120.300 0.027 0.000 2.597 456 Y HA 0.350 4.900 4.550 0.000 0.000 0.336 456 Y C -0.174 175.751 175.900 0.041 0.000 1.216 456 Y CA 0.332 58.385 58.100 -0.079 0.000 1.463 456 Y CB 0.544 38.740 38.460 -0.441 0.000 1.303 456 Y HN 0.373 nan 8.280 nan 0.000 0.576 457 V N 8.778 128.333 119.914 -0.598 0.000 2.350 457 V HA 0.308 4.429 4.120 0.000 0.000 0.285 457 V C -2.237 173.400 176.094 -0.763 0.000 1.014 457 V CA -2.084 59.931 62.300 -0.475 0.000 0.831 457 V CB 1.158 32.860 31.823 -0.201 0.000 1.000 457 V HN 0.738 nan 8.190 nan 0.000 0.433 458 P HA 0.264 nan 4.420 nan 0.000 0.266 458 P C 1.047 178.248 177.300 -0.165 0.000 1.195 458 P CA 1.226 64.161 63.100 -0.274 0.000 0.768 458 P CB 0.750 32.432 31.700 -0.029 0.000 0.838 459 G N 1.035 109.791 108.800 -0.074 0.000 2.199 459 G HA2 -0.209 3.751 3.960 0.000 0.000 0.254 459 G HA3 -0.209 3.751 3.960 0.000 0.000 0.254 459 G C 0.325 175.172 174.900 -0.088 0.000 0.982 459 G CA 0.098 45.168 45.100 -0.051 0.000 0.632 459 G HN 0.618 nan 8.290 nan 0.000 0.529 460 T N 1.815 116.270 114.554 -0.165 0.000 2.889 460 T HA 0.563 4.913 4.350 0.000 0.000 0.291 460 T C 0.235 174.784 174.700 -0.251 0.000 0.995 460 T CA 0.567 62.492 62.100 -0.290 0.000 1.092 460 T CB 1.480 70.025 68.868 -0.538 0.000 0.954 460 T HN 0.190 nan 8.240 nan 0.000 0.506 461 T N 3.522 117.916 114.554 -0.266 0.000 2.767 461 T HA 0.438 4.788 4.350 0.000 0.000 0.284 461 T C -0.837 173.697 174.700 -0.277 0.000 0.973 461 T CA -0.338 61.689 62.100 -0.122 0.000 0.996 461 T CB 0.149 69.008 68.868 -0.014 0.000 0.927 461 T HN 0.371 nan 8.240 nan 0.000 0.456 462 Y N 1.383 121.678 120.300 -0.008 0.000 2.361 462 Y HA 0.603 5.153 4.550 0.000 0.000 0.332 462 Y C 0.673 176.458 175.900 -0.192 0.000 1.101 462 Y CA -0.960 57.100 58.100 -0.067 0.000 1.137 462 Y CB 1.029 39.479 38.460 -0.016 0.000 1.207 462 Y HN 0.769 nan 8.280 nan 0.000 0.463 463 A N 2.193 124.993 122.820 -0.033 0.000 2.257 463 A HA 0.305 4.625 4.320 0.000 0.000 0.289 463 A C -0.258 177.252 177.584 -0.124 0.000 1.095 463 A CA -0.788 51.164 52.037 -0.143 0.000 0.836 463 A CB 0.410 19.334 19.000 -0.127 0.000 1.111 463 A HN 0.795 nan 8.150 nan 0.000 0.497 464 Q N -0.583 119.143 119.800 -0.123 0.000 2.315 464 Q HA 0.348 4.689 4.340 0.000 0.000 0.289 464 Q C 1.138 177.092 176.000 -0.076 0.000 1.044 464 Q CA 1.363 57.104 55.803 -0.105 0.000 0.920 464 Q CB 0.154 28.874 28.738 -0.031 0.000 1.214 464 Q HN 1.790 nan 8.270 nan 0.000 0.392 465 G N 1.964 110.710 108.800 -0.090 0.000 2.199 465 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 465 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 465 G C 0.181 175.075 174.900 -0.009 0.000 0.982 465 G CA 0.051 45.128 45.100 -0.038 0.000 0.632 465 G HN 1.014 nan 8.290 nan 0.000 0.529 466 A N -0.084 122.727 122.820 -0.015 0.000 2.483 466 A HA 0.659 4.980 4.320 0.000 0.000 0.238 466 A C 0.322 177.975 177.584 0.116 0.000 1.070 466 A CA 0.471 52.555 52.037 0.077 0.000 0.770 466 A CB 0.317 19.421 19.000 0.174 0.000 1.008 466 A HN 0.985 nan 8.150 nan 0.000 0.497 467 L N 2.343 123.659 121.223 0.156 0.000 2.362 467 L HA 0.686 5.026 4.340 0.000 0.000 0.275 467 L C -0.295 176.679 176.870 0.174 0.000 0.998 467 L CA -0.777 54.171 54.840 0.180 0.000 0.820 467 L CB 1.929 44.059 42.059 0.118 0.000 1.270 467 L HN 0.697 nan 8.230 nan 0.000 0.415 468 V N -0.598 119.421 119.914 0.176 0.000 3.114 468 V HA 0.810 4.930 4.120 0.000 0.000 0.308 468 V C -0.361 175.834 176.094 0.168 0.000 1.168 468 V CA -0.725 61.634 62.300 0.099 0.000 1.015 468 V CB 1.990 33.751 31.823 -0.103 0.000 1.050 468 V HN 0.746 nan 8.190 nan 0.000 0.433 469 S N 1.704 117.508 115.700 0.173 0.000 2.475 469 S HA 0.864 5.334 4.470 0.000 0.000 0.298 469 S C -1.102 173.687 174.600 0.315 0.000 1.119 469 S CA -0.547 57.787 58.200 0.224 0.000 1.085 469 S CB 1.312 64.587 63.200 0.124 0.000 1.028 469 S HN 1.724 nan 8.310 nan 0.000 0.489 470 Y N 1.303 121.735 120.300 0.219 0.000 2.357 470 Y HA 0.243 4.793 4.550 0.000 0.000 0.319 470 Y C -0.593 175.462 175.900 0.258 0.000 1.225 470 Y CA -0.482 57.680 58.100 0.103 0.000 1.095 470 Y CB 1.097 39.400 38.460 -0.263 0.000 1.302 470 Y HN 0.960 nan 8.280 nan 0.000 0.429 471 Q N 4.350 123.946 119.800 -0.341 0.000 2.435 471 Q HA -0.247 4.093 4.340 0.000 0.000 0.312 471 Q C 1.040 177.047 176.000 0.012 0.000 1.333 471 Q CA 1.463 57.136 55.803 -0.217 0.000 0.883 471 Q CB -1.623 26.931 28.738 -0.306 0.000 1.170 471 Q HN 1.628 nan 8.270 nan 0.000 0.443 472 G N -2.091 106.658 108.800 -0.084 0.000 2.195 472 G HA2 -0.329 3.631 3.960 0.000 0.000 0.246 472 G HA3 -0.329 3.631 3.960 0.000 0.000 0.246 472 G C -0.299 174.235 174.900 -0.610 0.000 0.984 472 G CA 0.379 45.286 45.100 -0.323 0.000 0.633 472 G HN 0.396 nan 8.290 nan 0.000 0.525 473 Y N -1.255 119.014 120.300 -0.052 0.000 2.605 473 Y HA 0.656 5.206 4.550 0.001 0.000 0.343 473 Y C 0.238 175.984 175.900 -0.258 0.000 1.036 473 Y CA -1.162 56.759 58.100 -0.298 0.000 1.065 473 Y CB 2.106 40.108 38.460 -0.763 0.000 1.288 473 Y HN 0.091 nan 8.280 nan 0.000 0.481 474 V N 1.388 121.205 119.914 -0.163 0.000 2.427 474 V HA 0.309 4.429 4.120 0.000 0.000 0.286 474 V C -1.245 174.736 176.094 -0.190 0.000 1.034 474 V CA -0.820 61.452 62.300 -0.046 0.000 0.893 474 V CB 0.615 32.427 31.823 -0.019 0.000 0.982 474 V HN 0.650 nan 8.190 nan 0.000 0.452 475 W N 2.757 124.077 121.300 0.033 0.000 2.844 475 W HA 0.713 5.373 4.660 0.000 0.000 0.340 475 W C -0.164 176.487 176.519 0.220 0.000 1.093 475 W CA -0.552 56.844 57.345 0.086 0.000 1.212 475 W CB 1.479 30.920 29.460 -0.031 0.000 1.422 475 W HN 0.427 nan 8.180 nan 0.000 0.515 476 Q N 1.295 121.356 119.800 0.436 0.000 2.365 476 Q HA 0.523 4.863 4.340 0.000 0.000 0.269 476 Q C -0.159 175.866 176.000 0.042 0.000 1.061 476 Q CA -0.609 55.335 55.803 0.234 0.000 0.816 476 Q CB 1.957 30.752 28.738 0.095 0.000 1.325 476 Q HN 0.541 nan 8.270 nan 0.000 0.446 477 T N 0.351 114.734 114.554 -0.284 0.000 2.897 477 T HA 0.317 4.668 4.350 0.000 0.000 0.294 477 T C 0.393 174.845 174.700 -0.414 0.000 1.004 477 T CA -0.509 61.177 62.100 -0.690 0.000 1.106 477 T CB 1.126 69.457 68.868 -0.896 0.000 0.949 477 T HN 0.698 nan 8.240 nan 0.000 0.520 478 K N 1.256 121.341 120.400 -0.525 0.000 2.367 478 K HA 0.248 4.568 4.320 0.000 0.000 0.194 478 K C -0.286 176.370 176.600 0.093 0.000 1.027 478 K CA -0.199 55.990 56.287 -0.164 0.000 1.075 478 K CB 0.261 32.756 32.500 -0.009 0.000 0.845 478 K HN 0.847 nan 8.250 nan 0.000 0.529 479 W N -1.635 119.582 121.300 -0.138 0.000 2.874 479 W HA 0.599 5.260 4.660 0.001 0.000 0.403 479 W C -0.429 176.012 176.519 -0.130 0.000 1.144 479 W CA -1.388 55.896 57.345 -0.101 0.000 1.175 479 W CB -0.109 29.312 29.460 -0.064 0.000 1.483 479 W HN -0.178 nan 8.180 nan 0.000 0.591 480 G N -1.296 107.623 108.800 0.198 0.000 2.613 480 G HA2 0.481 4.441 3.960 0.000 0.000 0.303 480 G HA3 0.481 4.441 3.960 0.000 0.000 0.303 480 G C -1.170 173.800 174.900 0.118 0.000 1.312 480 G CA -0.859 44.232 45.100 -0.016 0.000 1.036 480 G HN 1.029 nan 8.290 nan 0.000 0.513 481 Y N -2.139 118.191 120.300 0.050 0.000 3.305 481 Y HA -0.163 4.387 4.550 0.001 0.000 0.212 481 Y C 0.510 176.443 175.900 0.055 0.000 1.248 481 Y CA -0.302 57.830 58.100 0.053 0.000 1.359 481 Y CB -1.580 36.922 38.460 0.069 0.000 1.407 481 Y HN 0.141 nan 8.280 nan 0.000 0.572 482 I N 1.221 121.828 120.570 0.062 0.000 2.379 482 I HA 0.053 4.223 4.170 0.000 0.000 0.290 482 I C 1.405 177.636 176.117 0.189 0.000 1.063 482 I CA 0.724 62.032 61.300 0.013 0.000 1.351 482 I CB 0.856 38.661 38.000 -0.326 0.000 1.410 482 I HN 0.391 nan 8.210 nan 0.000 0.505 483 T N 0.396 115.068 114.554 0.197 0.000 3.044 483 T HA 0.143 4.493 4.350 0.000 0.000 0.260 483 T C 0.676 175.527 174.700 0.252 0.000 1.019 483 T CA -0.335 61.897 62.100 0.219 0.000 0.921 483 T CB 0.028 68.985 68.868 0.149 0.000 1.053 483 T HN 0.528 nan 8.240 nan 0.000 0.533 484 S N 1.114 116.968 115.700 0.256 0.000 2.654 484 S HA 0.829 5.299 4.470 0.000 0.000 0.283 484 S C 0.252 174.967 174.600 0.192 0.000 1.180 484 S CA -0.789 57.531 58.200 0.200 0.000 1.021 484 S CB 1.310 64.594 63.200 0.140 0.000 1.018 484 S HN 0.586 nan 8.310 nan 0.000 0.532 485 A N 1.634 124.351 122.820 -0.173 0.000 2.304 485 A HA 0.711 5.031 4.320 0.000 0.000 0.271 485 A C -2.642 174.224 177.584 -1.196 0.000 1.091 485 A CA -1.879 49.558 52.037 -1.000 0.000 0.812 485 A CB -0.708 17.750 19.000 -0.903 0.000 1.056 485 A HN 0.667 nan 8.150 nan 0.000 0.489 486 P HA 0.452 nan 4.420 nan 0.000 0.271 486 P C 0.085 176.542 177.300 -1.405 0.000 1.218 486 P CA 1.194 62.969 63.100 -2.209 0.000 0.780 486 P CB 0.854 30.764 31.700 -2.984 0.000 0.901 487 G N 1.576 109.648 108.800 -1.213 0.000 3.435 487 G HA2 0.233 4.193 3.960 0.000 0.000 0.683 487 G HA3 0.233 4.193 3.960 0.000 0.000 0.683 487 G C 0.386 175.177 174.900 -0.181 0.000 1.189 487 G CA 0.444 45.230 45.100 -0.523 0.000 1.069 487 G HN 0.927 nan 8.290 nan 0.000 0.508 488 S N 0.584 116.279 115.700 -0.007 0.000 1.794 488 S HA -0.371 4.099 4.470 0.000 0.000 0.226 488 S C 0.711 175.344 174.600 0.056 0.000 0.924 488 S CA 2.609 60.834 58.200 0.043 0.000 1.546 488 S CB -1.689 61.527 63.200 0.027 0.000 2.033 488 S HN 2.460 nan 8.310 nan 0.000 0.543 489 D N 2.636 123.048 120.400 0.020 0.000 2.531 489 D HA 0.439 5.079 4.640 0.000 0.000 0.239 489 D C 1.487 177.854 176.300 0.112 0.000 1.144 489 D CA 1.035 55.077 54.000 0.071 0.000 0.869 489 D CB 1.073 41.913 40.800 0.067 0.000 1.160 489 D HN 0.654 nan 8.370 nan 0.000 0.484 490 S N 3.003 118.797 115.700 0.156 0.000 2.420 490 S HA -0.289 4.181 4.470 0.000 0.000 0.237 490 S C 2.012 176.647 174.600 0.059 0.000 1.023 490 S CA 0.845 59.176 58.200 0.218 0.000 0.991 490 S CB -0.438 62.983 63.200 0.368 0.000 0.792 490 S HN 0.573 nan 8.310 nan 0.000 0.488 491 A N 0.411 123.086 122.820 -0.242 0.000 2.015 491 A HA 0.160 4.480 4.320 0.000 0.000 0.219 491 A C 0.598 177.679 177.584 -0.838 0.000 1.163 491 A CA 0.319 51.683 52.037 -1.122 0.000 0.646 491 A CB -0.573 17.736 19.000 -1.150 0.000 0.806 491 A HN 0.704 nan 8.150 nan 0.000 0.448 492 W N -1.119 119.991 121.300 -0.316 0.000 2.469 492 W HA 0.570 5.230 4.660 0.000 0.000 0.320 492 W C -0.456 176.114 176.519 0.086 0.000 1.086 492 W CA -0.810 56.446 57.345 -0.147 0.000 1.211 492 W CB 1.126 30.448 29.460 -0.231 0.000 1.298 492 W HN 0.097 nan 8.180 nan 0.000 0.525 493 L N 3.964 125.413 121.223 0.377 0.000 2.333 493 L HA 0.434 4.774 4.340 0.000 0.000 0.280 493 L C -0.053 176.914 176.870 0.162 0.000 1.004 493 L CA -1.188 53.792 54.840 0.233 0.000 0.820 493 L CB 1.111 43.227 42.059 0.096 0.000 1.247 493 L HN 0.342 nan 8.230 nan 0.000 0.416 494 K N 3.728 124.053 120.400 -0.124 0.000 2.412 494 K HA 0.251 4.571 4.320 0.000 0.000 0.284 494 K C 0.508 176.897 176.600 -0.353 0.000 1.046 494 K CA 0.376 56.283 56.287 -0.633 0.000 0.999 494 K CB 0.596 32.517 32.500 -0.965 0.000 0.941 494 K HN 0.695 nan 8.250 nan 0.000 0.474 495 V N 0.728 120.480 119.914 -0.271 0.000 3.604 495 V HA 0.446 4.567 4.120 0.000 0.000 0.277 495 V C 0.481 176.492 176.094 -0.139 0.000 1.399 495 V CA 0.403 62.607 62.300 -0.160 0.000 1.034 495 V CB 0.474 32.255 31.823 -0.070 0.000 0.824 495 V HN 0.719 nan 8.190 nan 0.000 0.439 496 G N -0.104 108.608 108.800 -0.146 0.000 2.608 496 G HA2 0.642 4.602 3.960 0.000 0.000 0.291 496 G HA3 0.642 4.602 3.960 0.000 0.000 0.291 496 G C -1.640 173.217 174.900 -0.071 0.000 1.425 496 G CA -1.156 43.889 45.100 -0.092 0.000 0.787 496 G HN 0.179 nan 8.290 nan 0.000 0.484 497 R N -0.624 119.819 120.500 -0.094 0.000 2.604 497 R HA 0.617 4.957 4.340 0.000 0.000 0.287 497 R C -0.572 175.623 176.300 -0.175 0.000 0.970 497 R CA -0.707 55.275 56.100 -0.196 0.000 0.946 497 R CB 2.391 32.575 30.300 -0.194 0.000 1.127 497 R HN 0.286 nan 8.270 nan 0.000 0.473 498 V N 2.794 122.572 119.914 -0.228 0.000 2.546 498 V HA 0.263 4.383 4.120 0.000 0.000 0.284 498 V C 0.749 176.764 176.094 -0.132 0.000 1.050 498 V CA -0.307 61.908 62.300 -0.142 0.000 0.981 498 V CB 1.287 33.034 31.823 -0.127 0.000 0.990 498 V HN 0.956 nan 8.190 nan 0.000 0.474 499 A N 0.000 122.769 122.820 -0.086 0.000 2.254 499 A HA 0.000 4.320 4.320 0.000 0.000 0.244 499 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 499 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 499 A HN 0.000 nan 8.150 nan 0.000 0.486